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 2kva_1_A DATA FIRST_RESID 578 DATA SEQUENCE EAEAEFLSRT EGDNcTVFDS QAGFSFDLTP LTKKDAYKVE TDKYEFHINV DATA SEQUENCE cGPVSVGAcP PDSGAcQVSR SDRKSWNLGR SNAKLSYYDG MIQLTYRDGT DATA SEQUENCE PYNNEKRTPR ATLITFLcDR DAGVGFPEYQ EEDNSTYNFR WYTSYAcP 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 578 E HA 0.000 4.374 4.350 0.040 0.000 0.291 578 E C 0.000 176.616 176.600 0.026 0.000 1.382 578 E CA 0.000 56.422 56.400 0.036 0.000 0.976 578 E CB 0.000 29.718 29.700 0.030 0.000 0.812 579 A N 3.437 126.271 122.820 0.023 0.000 2.343 579 A HA 0.213 4.543 4.320 0.018 0.000 0.223 579 A C -0.271 177.320 177.584 0.012 0.000 1.214 579 A CA 0.396 52.444 52.037 0.019 0.000 0.900 579 A CB 1.077 20.090 19.000 0.022 0.000 0.942 579 A HN 0.361 9.001 8.150 0.025 -0.476 0.507 580 E N -4.133 116.071 120.200 0.006 0.000 3.070 580 E HA -0.388 3.953 4.350 -0.016 0.000 0.285 580 E C -0.740 175.860 176.600 -0.001 0.000 0.972 580 E CA 0.383 56.779 56.400 -0.005 0.000 0.915 580 E CB -1.489 28.206 29.700 -0.007 0.000 1.466 580 E HN -0.362 8.273 8.360 0.008 -0.270 0.432 581 A N -2.535 120.293 122.820 0.012 0.000 2.382 581 A HA 0.031 4.365 4.320 0.023 0.000 0.228 581 A C -0.496 177.116 177.584 0.046 0.000 1.217 581 A CA 0.215 52.268 52.037 0.026 0.000 0.923 581 A CB 0.443 19.460 19.000 0.030 0.000 0.979 581 A HN -0.379 7.725 8.150 0.015 0.055 0.515 582 E N -1.107 119.112 120.200 0.031 0.000 2.493 582 E HA -0.139 4.257 4.350 0.077 0.000 0.255 582 E C -0.928 175.701 176.600 0.049 0.000 0.999 582 E CA 0.210 56.638 56.400 0.046 0.000 0.934 582 E CB -0.250 29.458 29.700 0.014 0.000 0.940 582 E HN -0.319 7.996 8.360 0.016 0.055 0.473 583 F N 3.873 123.796 119.950 -0.044 0.000 2.572 583 F HA -0.070 4.425 4.527 -0.053 0.000 0.370 583 F C 0.403 176.145 175.800 -0.096 0.000 1.103 583 F CA -0.220 57.748 58.000 -0.054 0.000 1.286 583 F CB 1.209 40.192 39.000 -0.028 0.000 1.105 583 F HN -0.183 8.263 8.300 0.244 0.000 0.583 584 L N 3.889 124.620 121.223 -0.820 0.000 2.617 584 L HA 0.006 4.105 4.340 -0.596 -0.117 0.282 584 L C -1.435 175.057 176.870 -0.630 0.000 1.174 584 L CA 0.231 54.618 54.840 -0.755 0.000 1.016 584 L CB -1.670 39.958 42.059 -0.718 0.000 1.337 584 L HN -0.032 7.610 8.230 -0.979 0.000 0.460 585 S N 3.386 118.923 115.700 -0.272 0.000 2.689 585 S HA 0.233 4.781 4.470 0.131 0.000 0.306 585 S C -1.572 173.085 174.600 0.095 0.000 1.104 585 S CA -1.470 56.758 58.200 0.047 0.000 0.973 585 S CB 2.506 65.832 63.200 0.211 0.000 1.121 585 S HN -0.362 7.787 8.310 -0.267 0.000 0.523 586 R N 2.151 122.770 120.500 0.198 0.000 2.388 586 R HA 0.644 5.380 4.340 0.199 -0.276 0.314 586 R C -0.431 175.933 176.300 0.107 0.000 0.959 586 R CA -1.065 55.151 56.100 0.194 0.000 0.851 586 R CB 2.171 32.579 30.300 0.180 0.000 1.168 586 R HN 0.316 8.698 8.270 0.186 0.000 0.472 587 T N 8.902 123.518 114.554 0.102 0.000 2.837 587 T HA 0.231 4.589 4.350 0.014 0.000 0.285 587 T C -1.254 173.443 174.700 -0.005 0.000 0.984 587 T CA -0.139 61.984 62.100 0.038 0.000 1.049 587 T CB 1.391 70.285 68.868 0.044 0.000 0.947 587 T HN 0.803 9.032 8.240 0.143 0.096 0.472 588 E N 5.405 125.558 120.200 -0.079 0.000 2.195 588 E HA 0.548 5.010 4.350 -0.049 -0.142 0.271 588 E C -0.554 175.920 176.600 -0.211 0.000 0.923 588 E CA -1.381 54.963 56.400 -0.094 0.000 0.790 588 E CB 3.252 32.916 29.700 -0.060 0.000 1.155 588 E HN 0.375 8.679 8.360 -0.094 0.000 0.402 589 G N 0.666 109.373 108.800 -0.156 0.000 2.887 589 G HA2 0.416 4.170 3.960 -0.343 0.000 0.277 589 G HA3 0.416 4.535 3.960 -0.086 -0.211 0.277 589 G C -2.398 172.483 174.900 -0.032 0.000 1.346 589 G CA -1.289 43.717 45.100 -0.157 0.000 1.058 589 G HN 0.856 8.983 8.290 -0.081 0.115 0.535 590 D N -1.238 119.194 120.400 0.052 0.000 2.947 590 D HA 0.042 4.690 4.640 0.013 0.000 0.224 590 D C -1.292 175.045 176.300 0.061 0.000 1.230 590 D CA -0.408 53.621 54.000 0.048 0.000 0.871 590 D CB 3.159 43.997 40.800 0.062 0.000 1.671 590 D HN -0.293 8.153 8.370 0.127 0.000 0.507 591 N N 4.108 122.827 118.700 0.032 0.000 2.621 591 N HA -0.397 4.356 4.740 0.022 0.000 0.269 591 N C 0.435 175.963 175.510 0.029 0.000 1.154 591 N CA 0.559 53.628 53.050 0.031 0.000 0.696 591 N CB -0.966 37.543 38.487 0.036 0.000 0.878 591 N HN 0.553 8.942 8.380 0.015 0.000 0.550 592 c N -5.611 112.996 118.600 0.012 0.000 4.320 592 c HA -0.428 4.131 4.570 -0.018 0.000 0.281 592 c C -1.542 172.553 174.090 0.008 0.000 1.432 592 c CA 1.549 57.878 56.329 0.000 0.000 1.884 592 c CB -2.317 40.197 42.510 0.008 0.000 1.378 592 c HN 0.610 8.722 8.230 0.000 0.118 0.771 593 T N -5.475 109.104 114.554 0.042 0.000 2.906 593 T HA 0.535 5.039 4.350 0.069 -0.113 0.295 593 T C -2.018 172.751 174.700 0.115 0.000 1.075 593 T CA -2.203 59.950 62.100 0.088 0.000 1.005 593 T CB 3.274 72.218 68.868 0.126 0.000 1.136 593 T HN -0.604 7.612 8.240 0.044 0.050 0.498 594 V N 1.332 121.343 119.914 0.162 0.000 2.655 594 V HA 0.481 4.616 4.120 0.026 0.000 0.301 594 V C -3.211 173.023 176.094 0.232 0.000 1.082 594 V CA -0.373 62.006 62.300 0.133 0.000 0.899 594 V CB 2.263 34.166 31.823 0.133 0.000 1.014 594 V HN 0.875 9.172 8.190 0.177 0.000 0.429 595 F N 4.121 124.119 119.950 0.080 0.000 2.576 595 F HA 1.023 5.767 4.527 0.092 -0.161 0.313 595 F C -2.444 173.405 175.800 0.081 0.000 1.078 595 F CA -3.042 54.998 58.000 0.068 0.000 0.921 595 F CB 3.459 42.465 39.000 0.011 0.000 1.232 595 F HN -0.200 7.870 8.300 -0.383 0.000 0.459 596 D N 2.135 122.657 120.400 0.203 0.000 2.549 596 D HA 0.267 4.925 4.640 0.030 0.000 0.251 596 D C 0.085 176.495 176.300 0.184 0.000 1.153 596 D CA -1.259 52.810 54.000 0.116 0.000 0.861 596 D CB 2.333 43.175 40.800 0.070 0.000 1.207 596 D HN 0.643 9.080 8.370 0.297 0.112 0.543 597 S N 6.251 122.056 115.700 0.175 0.000 2.453 597 S HA -0.095 4.480 4.470 0.175 0.000 0.231 597 S C 0.980 175.649 174.600 0.114 0.000 1.005 597 S CA 2.702 60.998 58.200 0.160 0.000 0.949 597 S CB -0.083 63.210 63.200 0.155 0.000 0.774 597 S HN 0.536 8.928 8.310 0.136 0.000 0.510 598 Q N 0.437 120.302 119.800 0.108 0.000 2.123 598 Q HA -0.073 4.315 4.340 0.080 0.000 0.196 598 Q C 1.262 177.321 176.000 0.098 0.000 0.958 598 Q CA 2.138 57.997 55.803 0.094 0.000 0.841 598 Q CB 0.483 29.277 28.738 0.095 0.000 0.915 598 Q HN -0.279 8.212 8.270 0.113 -0.152 0.455 599 A N -3.675 119.218 122.820 0.122 0.000 2.169 599 A HA 0.202 4.588 4.320 0.110 0.000 0.210 599 A C -0.038 177.634 177.584 0.147 0.000 1.168 599 A CA -0.055 52.062 52.037 0.133 0.000 0.813 599 A CB 0.797 19.894 19.000 0.162 0.000 0.861 599 A HN 0.330 9.026 8.150 0.132 -0.466 0.481 600 G N -1.175 107.715 108.800 0.149 0.000 2.291 600 G HA2 -0.352 3.716 3.960 0.117 0.000 0.271 600 G HA3 -0.352 3.666 3.960 0.098 0.000 0.271 600 G C -1.432 173.563 174.900 0.158 0.000 1.099 600 G CA -0.093 45.084 45.100 0.128 0.000 0.919 600 G HN -0.387 7.993 8.290 0.150 0.000 0.496 601 F N 1.234 121.182 119.950 -0.005 0.000 2.469 601 F HA 0.356 4.883 4.527 -0.001 0.000 0.332 601 F C -2.513 173.279 175.800 -0.013 0.000 1.103 601 F CA -1.586 56.387 58.000 -0.044 0.000 0.979 601 F CB 3.073 41.934 39.000 -0.232 0.000 1.137 601 F HN -0.441 8.017 8.300 0.263 0.000 0.463 602 S N 6.078 121.500 115.700 -0.463 0.000 2.677 602 S HA 0.440 5.054 4.470 -0.015 -0.153 0.283 602 S C -1.894 172.380 174.600 -0.543 0.000 1.159 602 S CA -0.737 57.287 58.200 -0.293 0.000 1.001 602 S CB 2.201 65.292 63.200 -0.182 0.000 1.032 602 S HN 0.026 7.890 8.310 -0.744 0.000 0.487 603 F N 3.378 123.135 119.950 -0.321 0.000 2.588 603 F HA 0.219 4.607 4.527 -0.232 0.000 0.310 603 F C -2.271 173.481 175.800 -0.079 0.000 1.082 603 F CA -0.116 57.751 58.000 -0.223 0.000 0.929 603 F CB 4.992 43.867 39.000 -0.210 0.000 1.254 603 F HN 1.012 9.239 8.300 0.060 0.109 0.455 604 D N 1.956 122.420 120.400 0.106 0.000 2.629 604 D HA 0.416 5.222 4.640 0.052 -0.134 0.250 604 D C -1.200 175.131 176.300 0.052 0.000 1.126 604 D CA -1.213 52.819 54.000 0.054 0.000 0.852 604 D CB 2.196 42.995 40.800 -0.002 0.000 1.335 604 D HN 0.061 8.473 8.370 0.071 0.000 0.518 605 L N 2.158 123.352 121.223 -0.049 0.000 2.818 605 L HA 0.308 4.507 4.340 -0.235 0.000 0.243 605 L C 1.106 177.890 176.870 -0.145 0.000 1.185 605 L CA -1.253 53.472 54.840 -0.192 0.000 0.988 605 L CB -0.440 41.396 42.059 -0.370 0.000 1.292 605 L HN 0.536 8.740 8.230 -0.044 0.000 0.519 606 T N 3.177 117.695 114.554 -0.060 0.000 2.684 606 T HA -0.046 4.301 4.350 -0.006 0.000 0.267 606 T C 0.297 174.990 174.700 -0.012 0.000 1.036 606 T CA 4.787 66.876 62.100 -0.019 0.000 1.148 606 T CB -2.103 66.765 68.868 0.001 0.000 0.863 606 T HN 0.164 8.306 8.240 -0.035 0.076 0.436 607 P HA -0.065 4.379 4.420 0.041 0.000 0.226 607 P C -0.414 176.870 177.300 -0.027 0.000 1.153 607 P CA 1.734 64.840 63.100 0.010 0.000 0.777 607 P CB -0.591 31.149 31.700 0.067 0.000 0.794 608 L N -4.438 116.684 121.223 -0.168 0.000 2.375 608 L HA 0.119 4.413 4.340 -0.076 0.000 0.215 608 L C -0.648 176.318 176.870 0.160 0.000 1.108 608 L CA -0.580 54.169 54.840 -0.151 0.000 0.830 608 L CB 0.565 42.312 42.059 -0.520 0.000 0.959 608 L HN -0.676 7.243 8.230 -0.209 0.186 0.457 609 T N 1.111 115.730 114.554 0.110 0.000 2.884 609 T HA -0.023 4.524 4.350 0.327 0.000 0.298 609 T C -0.805 174.024 174.700 0.216 0.000 0.998 609 T CA 2.084 64.309 62.100 0.208 0.000 1.124 609 T CB 0.419 69.353 68.868 0.111 0.000 0.931 609 T HN -0.638 7.439 8.240 0.015 0.172 0.531 610 K N 5.348 125.904 120.400 0.260 0.000 2.345 610 K HA 0.305 4.673 4.320 0.081 0.000 0.255 610 K C 0.254 176.907 176.600 0.089 0.000 0.934 610 K CA -1.617 54.733 56.287 0.106 0.000 0.801 610 K CB 2.118 34.581 32.500 -0.061 0.000 1.137 610 K HN 0.276 9.065 8.250 0.389 -0.305 0.424 611 K N 1.373 121.806 120.400 0.055 0.000 2.283 611 K HA -0.359 4.000 4.320 0.064 0.000 0.202 611 K C 0.254 176.872 176.600 0.030 0.000 1.048 611 K CA 2.787 59.102 56.287 0.047 0.000 0.948 611 K CB -0.043 32.477 32.500 0.034 0.000 0.742 611 K HN 0.419 8.696 8.250 0.045 0.000 0.458 612 D N -3.209 117.196 120.400 0.008 0.000 2.323 612 D HA -0.110 4.529 4.640 -0.001 0.000 0.209 612 D C -0.701 175.599 176.300 0.001 0.000 0.973 612 D CA -0.424 53.572 54.000 -0.007 0.000 0.874 612 D CB -0.053 40.731 40.800 -0.026 0.000 0.930 612 D HN -0.276 8.061 8.370 -0.000 0.033 0.521 613 A N -3.849 118.977 122.820 0.009 0.000 4.772 613 A HA -0.370 4.142 4.320 0.186 -0.080 0.553 613 A C -1.419 176.144 177.584 -0.035 0.000 1.107 613 A CA 0.941 53.028 52.037 0.083 0.000 0.419 613 A CB -0.439 18.641 19.000 0.133 0.000 3.151 613 A HN -0.963 7.005 8.150 0.009 0.187 0.491 614 Y N -0.529 119.809 120.300 0.064 0.000 2.419 614 Y HA 0.101 4.654 4.550 0.005 0.000 0.328 614 Y C -0.390 175.456 175.900 -0.089 0.000 1.162 614 Y CA -0.438 57.639 58.100 -0.038 0.000 1.174 614 Y CB 2.389 40.732 38.460 -0.194 0.000 1.228 614 Y HN 0.471 8.911 8.280 0.433 0.099 0.473 615 K N -0.523 119.877 120.400 0.000 0.000 2.316 615 K HA 0.809 5.116 4.320 -0.342 -0.192 0.251 615 K C -1.525 174.994 176.600 -0.135 0.000 0.934 615 K CA -1.901 54.284 56.287 -0.169 0.000 0.802 615 K CB 2.399 34.817 32.500 -0.137 0.000 1.171 615 K HN -0.085 8.201 8.250 0.061 0.000 0.426 616 V N 1.697 121.545 119.914 -0.110 0.000 2.789 616 V HA 0.334 4.539 4.120 0.142 0.000 0.311 616 V C -1.858 174.366 176.094 0.217 0.000 1.073 616 V CA -1.526 60.827 62.300 0.089 0.000 0.921 616 V CB 3.421 35.328 31.823 0.140 0.000 1.009 616 V HN 1.021 8.986 8.190 -0.194 0.109 0.426 617 E N 3.237 123.594 120.200 0.263 0.000 2.293 617 E HA 0.790 5.368 4.350 0.184 -0.117 0.270 617 E C -1.104 175.635 176.600 0.231 0.000 0.879 617 E CA -1.514 55.009 56.400 0.204 0.000 0.756 617 E CB 3.667 33.440 29.700 0.120 0.000 1.208 617 E HN 0.172 8.717 8.360 0.309 0.000 0.428 618 T N -0.480 114.186 114.554 0.187 0.000 2.858 618 T HA 0.356 4.812 4.350 0.177 0.000 0.285 618 T C -0.771 173.962 174.700 0.056 0.000 1.052 618 T CA -1.895 60.302 62.100 0.162 0.000 1.009 618 T CB 2.277 71.278 68.868 0.221 0.000 1.241 618 T HN 0.440 8.759 8.240 0.132 0.000 0.542 619 D N -1.431 118.985 120.400 0.027 0.000 2.224 619 D HA -0.221 4.413 4.640 -0.011 0.000 0.205 619 D C 0.950 177.182 176.300 -0.112 0.000 0.965 619 D CA 3.128 57.113 54.000 -0.025 0.000 0.852 619 D CB 0.084 40.875 40.800 -0.015 0.000 0.947 619 D HN 0.064 8.469 8.370 0.058 0.000 0.494 620 K N -2.905 117.369 120.400 -0.209 0.000 2.078 620 K HA -0.018 4.064 4.320 -0.397 0.000 0.203 620 K C 0.309 176.521 176.600 -0.646 0.000 1.043 620 K CA 1.772 57.742 56.287 -0.528 0.000 0.960 620 K CB 1.183 33.179 32.500 -0.839 0.000 0.761 620 K HN -0.383 7.768 8.250 -0.129 0.022 0.448 621 Y N -4.599 115.616 120.300 -0.143 0.000 2.581 621 Y HA 0.427 4.983 4.550 -0.194 -0.122 0.345 621 Y C -1.462 174.190 175.900 -0.412 0.000 1.036 621 Y CA -2.259 55.638 58.100 -0.339 0.000 1.042 621 Y CB 4.267 42.300 38.460 -0.712 0.000 1.289 621 Y HN -0.050 8.105 8.280 -0.207 0.000 0.471 622 E N -0.637 119.425 120.200 -0.231 0.000 2.187 622 E HA 0.687 5.108 4.350 -0.089 -0.125 0.268 622 E C -1.362 175.037 176.600 -0.334 0.000 0.896 622 E CA -1.811 54.474 56.400 -0.191 0.000 0.766 622 E CB 2.687 32.362 29.700 -0.042 0.000 1.142 622 E HN 1.056 9.220 8.360 -0.129 0.118 0.408 623 F N 2.104 122.003 119.950 -0.086 0.000 2.450 623 F HA 0.483 5.147 4.527 0.000 -0.137 0.332 623 F C -0.282 175.318 175.800 -0.333 0.000 1.093 623 F CA -1.571 56.363 58.000 -0.110 0.000 1.003 623 F CB 3.085 42.045 39.000 -0.066 0.000 1.151 623 F HN 1.093 9.354 8.300 0.138 0.122 0.474 624 H N 2.244 121.358 119.070 0.072 0.000 2.646 624 H HA 0.818 5.596 4.556 0.024 -0.207 0.328 624 H C -0.981 174.317 175.328 -0.050 0.000 0.998 624 H CA -1.033 55.021 56.048 0.011 0.000 1.225 624 H CB 1.834 31.597 29.762 0.001 0.000 1.457 624 H HN 1.102 9.397 8.280 0.209 0.110 0.505 625 I N 3.145 123.732 120.570 0.028 0.000 2.934 625 I HA 0.505 4.742 4.170 -0.124 -0.142 0.306 625 I C -1.939 174.285 176.117 0.180 0.000 1.110 625 I CA -1.517 59.766 61.300 -0.028 0.000 1.019 625 I CB 4.590 42.484 38.000 -0.176 0.000 1.227 625 I HN 0.875 9.007 8.210 0.061 0.114 0.434 626 N N 0.913 119.731 118.700 0.197 0.000 2.396 626 N HA 0.293 5.363 4.740 0.550 0.000 0.275 626 N C 0.604 176.331 175.510 0.363 0.000 1.218 626 N CA -1.749 51.512 53.050 0.352 0.000 0.812 626 N CB 2.931 41.572 38.487 0.257 0.000 1.592 626 N HN -0.378 8.042 8.380 0.067 0.000 0.480 627 V N 0.973 121.064 119.914 0.295 0.000 2.295 627 V HA -0.214 3.942 4.120 0.060 0.000 0.246 627 V C -0.737 175.444 176.094 0.144 0.000 1.049 627 V CA 3.164 65.534 62.300 0.116 0.000 1.024 627 V CB 0.063 31.858 31.823 -0.047 0.000 0.648 627 V HN 0.576 8.981 8.190 0.358 0.000 0.447 628 c N -7.801 110.906 118.600 0.178 0.000 2.880 628 c HA 0.544 5.333 4.570 0.140 -0.135 0.320 628 c C 0.005 174.215 174.090 0.200 0.000 1.176 628 c CA -2.349 54.069 56.329 0.150 0.000 1.390 628 c CB 2.547 45.086 42.510 0.047 0.000 1.846 628 c HN -0.526 7.819 8.230 0.192 0.000 0.478 629 G N 2.033 110.966 108.800 0.223 0.000 2.481 629 G HA2 -0.166 3.883 3.960 0.149 0.000 0.230 629 G HA3 -0.166 3.872 3.960 0.131 0.000 0.230 629 G C -3.269 171.746 174.900 0.191 0.000 1.210 629 G CA -0.067 45.139 45.100 0.177 0.000 0.936 629 G HN 0.701 9.007 8.290 0.237 0.126 0.583 630 P HA 0.309 4.784 4.420 0.021 -0.043 0.288 630 P C -1.253 176.070 177.300 0.039 0.000 1.297 630 P CA -1.609 61.521 63.100 0.050 0.000 0.864 630 P CB 1.973 33.694 31.700 0.035 0.000 1.237 631 V N -6.550 113.363 119.914 -0.001 0.000 2.547 631 V HA 0.466 4.618 4.120 0.054 0.000 0.299 631 V C -1.227 174.865 176.094 -0.004 0.000 1.040 631 V CA -2.131 60.178 62.300 0.016 0.000 0.913 631 V CB 2.459 34.287 31.823 0.009 0.000 0.992 631 V HN 0.660 8.740 8.190 -0.030 0.092 0.449 632 S N 2.736 118.437 115.700 0.001 0.000 2.438 632 S HA 0.168 4.619 4.470 -0.031 0.000 0.293 632 S C -1.111 173.444 174.600 -0.075 0.000 1.141 632 S CA 0.056 58.239 58.200 -0.027 0.000 1.080 632 S CB 0.619 63.811 63.200 -0.013 0.000 0.978 632 S HN 0.199 8.524 8.310 0.025 0.000 0.479 633 V N 4.150 123.997 119.914 -0.111 0.000 2.817 633 V HA 0.142 4.130 4.120 -0.220 0.000 0.303 633 V C 0.423 176.436 176.094 -0.136 0.000 1.151 633 V CA -0.276 61.908 62.300 -0.194 0.000 0.929 633 V CB 3.826 35.465 31.823 -0.306 0.000 1.030 633 V HN 0.091 8.231 8.190 -0.084 0.000 0.427 634 G N 5.469 114.196 108.800 -0.123 0.000 3.392 634 G HA2 0.019 3.936 3.960 -0.072 0.000 0.247 634 G HA3 0.019 3.936 3.960 -0.073 0.000 0.247 634 G C -1.209 173.635 174.900 -0.092 0.000 1.161 634 G CA 0.838 45.885 45.100 -0.087 0.000 1.739 634 G HN 0.681 8.891 8.290 -0.134 0.000 0.619 635 A N -1.388 121.367 122.820 -0.107 0.000 2.642 635 A HA 0.083 4.351 4.320 -0.087 0.000 0.164 635 A C -1.321 176.202 177.584 -0.102 0.000 1.594 635 A CA 0.512 52.487 52.037 -0.103 0.000 1.137 635 A CB 0.937 19.869 19.000 -0.113 0.000 1.353 635 A HN -0.008 7.950 8.150 -0.115 0.123 0.450 636 c N 0.084 118.622 118.600 -0.103 0.000 2.561 636 c HA 0.429 4.953 4.570 -0.078 0.000 0.319 636 c C -2.463 171.588 174.090 -0.065 0.000 1.198 636 c CA -2.386 53.893 56.329 -0.083 0.000 1.665 636 c CB 1.753 44.212 42.510 -0.086 0.000 2.258 636 c HN -0.550 7.612 8.230 -0.115 0.000 0.493 637 P HA 0.230 4.629 4.420 -0.035 0.000 0.271 637 P C -1.807 175.475 177.300 -0.031 0.000 1.216 637 P CA -1.276 61.803 63.100 -0.035 0.000 0.771 637 P CB -0.344 31.340 31.700 -0.026 0.000 0.864 638 P HA 0.167 4.737 4.420 -0.018 -0.161 0.269 638 P C -1.465 175.834 177.300 -0.001 0.000 1.461 638 P CA 0.070 63.162 63.100 -0.014 0.000 0.809 638 P CB -0.512 31.182 31.700 -0.011 0.000 1.503 639 D N -3.367 117.031 120.400 -0.002 0.000 2.540 639 D HA 0.086 4.739 4.640 0.021 0.000 0.229 639 D C -0.879 175.426 176.300 0.010 0.000 1.250 639 D CA -0.690 53.317 54.000 0.011 0.000 0.817 639 D CB 1.482 42.288 40.800 0.010 0.000 1.060 639 D HN -0.732 7.459 8.370 -0.011 0.172 0.508 640 S N -1.278 114.414 115.700 -0.014 0.000 2.472 640 S HA 0.443 4.976 4.470 -0.021 -0.075 0.303 640 S C 0.130 174.667 174.600 -0.105 0.000 1.099 640 S CA -1.449 56.725 58.200 -0.044 0.000 1.077 640 S CB 2.498 65.668 63.200 -0.050 0.000 1.031 640 S HN -0.258 7.978 8.310 -0.020 0.062 0.487 641 G N -0.299 108.358 108.800 -0.238 0.000 3.126 641 G HA2 0.250 4.057 3.960 -0.232 0.000 0.224 641 G HA3 0.250 3.910 3.960 -0.666 -0.100 0.224 641 G C -2.351 172.033 174.900 -0.859 0.000 1.142 641 G CA -0.733 44.048 45.100 -0.532 0.000 0.759 641 G HN 0.494 8.612 8.290 -0.200 0.053 0.550 642 A N -1.749 120.740 122.820 -0.553 0.000 2.456 642 A HA 0.849 5.181 4.320 -0.297 -0.190 0.288 642 A C -2.765 174.735 177.584 -0.140 0.000 1.042 642 A CA -1.029 50.793 52.037 -0.358 0.000 0.738 642 A CB 1.812 20.575 19.000 -0.395 0.000 1.266 642 A HN -0.633 7.230 8.150 -0.386 0.055 0.407 643 c N 5.239 123.818 118.600 -0.036 0.000 2.686 643 c HA 0.829 5.558 4.570 0.016 -0.149 0.318 643 c C -2.220 171.925 174.090 0.091 0.000 1.160 643 c CA -1.615 54.728 56.329 0.024 0.000 1.396 643 c CB 3.370 45.880 42.510 -0.000 0.000 1.924 643 c HN 0.996 9.220 8.230 -0.009 0.000 0.471 644 Q N 5.837 125.678 119.800 0.069 0.000 2.337 644 Q HA 0.920 5.413 4.340 -0.067 -0.193 0.266 644 Q C -1.819 174.216 176.000 0.058 0.000 1.023 644 Q CA -2.594 53.187 55.803 -0.038 0.000 0.829 644 Q CB 2.897 31.455 28.738 -0.299 0.000 1.306 644 Q HN 0.763 9.087 8.270 0.090 0.000 0.449 645 V N 4.043 123.978 119.914 0.035 0.000 2.409 645 V HA 0.557 4.841 4.120 0.022 -0.150 0.291 645 V C -0.792 175.378 176.094 0.126 0.000 1.020 645 V CA -1.514 60.821 62.300 0.059 0.000 0.848 645 V CB 1.547 33.398 31.823 0.046 0.000 0.990 645 V HN 1.131 9.197 8.190 -0.024 0.109 0.430 646 S N 6.399 122.237 115.700 0.230 0.000 2.564 646 S HA 0.166 4.985 4.470 0.384 -0.119 0.278 646 S C 0.963 175.608 174.600 0.074 0.000 1.333 646 S CA 0.252 58.625 58.200 0.289 0.000 1.048 646 S CB 1.426 64.878 63.200 0.421 0.000 0.900 646 S HN 0.931 9.212 8.310 0.144 0.115 0.505 647 R N 6.942 127.443 120.500 0.000 0.000 2.175 647 R HA -0.006 4.334 4.340 -0.001 0.000 0.202 647 R C 1.783 178.066 176.300 -0.028 0.000 1.018 647 R CA 2.616 58.705 56.100 -0.019 0.000 1.029 647 R CB 0.415 30.694 30.300 -0.035 0.000 0.959 647 R HN 1.019 9.138 8.270 -0.058 0.116 0.480 648 S N -0.529 115.138 115.700 -0.054 0.000 2.388 648 S HA -0.062 4.387 4.470 -0.034 0.000 0.223 648 S C 1.048 175.649 174.600 0.001 0.000 1.034 648 S CA 3.058 61.234 58.200 -0.041 0.000 0.963 648 S CB 0.157 63.308 63.200 -0.081 0.000 0.827 648 S HN -0.666 7.585 8.310 -0.099 0.000 0.481 649 D N -1.669 118.755 120.400 0.041 0.000 2.407 649 D HA 0.153 4.820 4.640 0.045 0.000 0.208 649 D C -1.158 175.161 176.300 0.031 0.000 1.083 649 D CA -0.670 53.372 54.000 0.071 0.000 0.844 649 D CB 0.915 41.817 40.800 0.170 0.000 0.967 649 D HN -0.327 8.076 8.370 0.054 0.000 0.506 650 R N -4.939 115.572 120.500 0.019 0.000 3.847 650 R HA -0.452 4.134 4.340 -0.012 -0.253 0.304 650 R C -1.061 175.173 176.300 -0.110 0.000 1.203 650 R CA 1.073 57.156 56.100 -0.028 0.000 0.835 650 R CB -2.260 28.022 30.300 -0.029 0.000 1.253 650 R HN -0.545 7.628 8.270 0.038 0.120 0.516 651 K N -2.282 117.999 120.400 -0.197 0.000 2.106 651 K HA 0.164 4.262 4.320 -0.369 0.000 0.246 651 K C -1.240 174.943 176.600 -0.695 0.000 0.987 651 K CA -1.754 54.230 56.287 -0.505 0.000 0.904 651 K CB 2.566 34.625 32.500 -0.734 0.000 1.071 651 K HN -0.257 7.879 8.250 -0.089 0.061 0.453 652 S N -0.998 114.236 115.700 -0.776 0.000 2.526 652 S HA 0.957 5.450 4.470 -0.299 -0.202 0.293 652 S C -1.155 173.086 174.600 -0.599 0.000 1.092 652 S CA -1.519 56.379 58.200 -0.503 0.000 0.980 652 S CB 3.087 66.144 63.200 -0.237 0.000 1.048 652 S HN -0.121 7.748 8.310 -0.734 0.000 0.483 653 W N -0.271 120.997 121.300 -0.053 0.000 3.032 653 W HA 0.164 4.808 4.660 -0.026 0.000 0.335 653 W C -2.203 174.275 176.519 -0.069 0.000 1.154 653 W CA -0.908 56.408 57.345 -0.048 0.000 1.204 653 W CB 4.203 33.636 29.460 -0.045 0.000 1.416 653 W HN 0.850 9.149 8.180 0.198 0.000 0.521 654 N N 0.456 119.257 118.700 0.168 0.000 2.499 654 N HA 0.287 5.152 4.740 0.031 -0.106 0.281 654 N C -0.088 175.446 175.510 0.041 0.000 1.098 654 N CA -0.069 53.019 53.050 0.063 0.000 0.979 654 N CB 0.696 39.201 38.487 0.031 0.000 1.121 654 N HN 0.167 8.658 8.380 0.184 0.000 0.466 655 L N 0.590 121.795 121.223 -0.029 0.000 2.667 655 L HA 0.149 4.446 4.340 -0.071 0.000 0.232 655 L C -0.660 176.204 176.870 -0.010 0.000 1.138 655 L CA -0.695 54.099 54.840 -0.076 0.000 0.921 655 L CB 0.046 41.997 42.059 -0.180 0.000 1.180 655 L HN 0.880 8.956 8.230 -0.046 0.127 0.487 656 G N -3.585 105.210 108.800 -0.008 0.000 2.308 656 G HA2 -0.091 4.062 3.960 0.069 0.000 0.288 656 G HA3 -0.091 3.954 3.960 0.142 0.000 0.288 656 G C -2.729 172.186 174.900 0.025 0.000 1.722 656 G CA 0.031 45.164 45.100 0.055 0.000 0.924 656 G HN -0.908 7.291 8.290 -0.028 0.074 0.732 657 R N 3.246 123.791 120.500 0.075 0.000 2.641 657 R HA -0.059 4.367 4.340 0.028 -0.069 0.269 657 R C 0.140 176.530 176.300 0.150 0.000 1.074 657 R CA -0.309 55.833 56.100 0.070 0.000 1.133 657 R CB 1.846 32.183 30.300 0.061 0.000 1.029 657 R HN 0.186 8.314 8.270 0.085 0.193 0.488 658 S N 3.894 119.665 115.700 0.118 0.000 2.573 658 S HA -0.345 4.467 4.470 0.275 -0.178 0.297 658 S C -0.262 174.480 174.600 0.237 0.000 1.280 658 S CA 1.406 59.726 58.200 0.199 0.000 1.061 658 S CB 0.247 63.517 63.200 0.116 0.000 0.812 658 S HN 0.333 8.557 8.310 0.066 0.126 0.500 659 N N 4.109 123.007 118.700 0.329 0.000 2.745 659 N HA 0.136 4.917 4.740 0.070 0.000 0.256 659 N C -1.914 173.584 175.510 -0.019 0.000 1.268 659 N CA 0.602 53.709 53.050 0.095 0.000 0.887 659 N CB 2.538 41.027 38.487 0.002 0.000 1.575 659 N HN -0.402 8.315 8.380 0.563 0.000 0.496 660 A N 2.009 124.797 122.820 -0.054 0.000 2.609 660 A HA 0.282 4.559 4.320 -0.071 0.000 0.286 660 A C -1.152 176.383 177.584 -0.082 0.000 1.138 660 A CA -0.793 51.211 52.037 -0.056 0.000 0.960 660 A CB 0.928 19.933 19.000 0.008 0.000 1.208 660 A HN 0.520 8.649 8.150 -0.035 0.000 0.541 661 K N 1.306 121.633 120.400 -0.122 0.000 2.338 661 K HA 0.029 4.434 4.320 -0.052 -0.116 0.290 661 K C -1.333 175.205 176.600 -0.103 0.000 1.069 661 K CA -0.182 56.050 56.287 -0.092 0.000 0.941 661 K CB -0.299 32.150 32.500 -0.086 0.000 1.023 661 K HN -0.201 8.125 8.250 -0.157 -0.170 0.477 662 L N 4.713 125.906 121.223 -0.051 0.000 2.360 662 L HA 0.441 4.861 4.340 -0.014 -0.088 0.271 662 L C -0.320 176.557 176.870 0.010 0.000 1.057 662 L CA -0.823 54.010 54.840 -0.012 0.000 0.803 662 L CB 2.258 44.320 42.059 0.005 0.000 1.207 662 L HN 0.084 8.293 8.230 -0.035 0.000 0.445 663 S N -0.705 115.028 115.700 0.056 0.000 2.599 663 S HA 0.877 5.547 4.470 0.047 -0.171 0.287 663 S C -1.545 173.159 174.600 0.173 0.000 1.105 663 S CA -1.618 56.625 58.200 0.072 0.000 0.899 663 S CB 3.590 66.805 63.200 0.026 0.000 1.100 663 S HN 0.918 9.180 8.310 0.087 0.100 0.482 664 Y N 4.126 124.423 120.300 -0.005 0.000 2.329 664 Y HA 0.284 4.963 4.550 -0.038 -0.152 0.328 664 Y C -2.788 173.120 175.900 0.012 0.000 0.992 664 Y CA -1.305 56.772 58.100 -0.039 0.000 1.151 664 Y CB 3.839 42.229 38.460 -0.118 0.000 1.150 664 Y HN 1.092 9.371 8.280 0.179 0.108 0.450 665 Y N 10.324 130.389 120.300 -0.392 0.000 2.464 665 Y HA 0.633 5.305 4.550 -0.230 -0.260 0.326 665 Y C -0.654 174.970 175.900 -0.459 0.000 0.969 665 Y CA -2.666 55.238 58.100 -0.326 0.000 1.270 665 Y CB 1.701 40.035 38.460 -0.210 0.000 1.103 665 Y HN 1.183 9.186 8.280 -0.269 0.116 0.491 666 D N 9.413 129.359 120.400 -0.756 0.000 2.882 666 D HA -0.416 3.929 4.640 -0.491 0.000 0.229 666 D C -0.678 175.251 176.300 -0.619 0.000 1.167 666 D CA 1.380 54.977 54.000 -0.672 0.000 0.759 666 D CB -0.288 40.025 40.800 -0.811 0.000 1.088 666 D HN 0.286 8.326 8.370 -0.549 0.000 0.425 667 G N -5.685 102.492 108.800 -1.040 0.000 2.253 667 G HA2 -0.363 2.975 3.960 -1.037 0.000 0.209 667 G HA3 -0.363 3.322 3.960 -0.458 0.000 0.209 667 G C -0.738 173.674 174.900 -0.814 0.000 0.997 667 G CA -0.294 44.248 45.100 -0.930 0.000 0.640 667 G HN 0.256 7.603 8.290 -1.498 0.044 0.496 668 M N 2.641 121.844 119.600 -0.663 0.000 2.080 668 M HA 0.123 4.496 4.480 -0.178 0.000 0.350 668 M C -0.782 175.389 176.300 -0.216 0.000 1.173 668 M CA 0.443 55.568 55.300 -0.292 0.000 1.052 668 M CB 1.233 33.757 32.600 -0.126 0.000 1.577 668 M HN -0.233 7.479 8.290 -0.668 0.177 0.455 669 I N 5.684 126.282 120.570 0.046 0.000 2.529 669 I HA 0.089 4.592 4.170 0.273 -0.170 0.284 669 I C -0.640 175.660 176.117 0.306 0.000 1.082 669 I CA 0.714 62.173 61.300 0.265 0.000 1.406 669 I CB -0.037 38.126 38.000 0.272 0.000 1.405 669 I HN 0.510 8.767 8.210 0.078 0.000 0.548 670 Q N 4.691 124.621 119.800 0.216 0.000 2.433 670 Q HA 1.055 5.515 4.340 -0.097 -0.179 0.279 670 Q C -1.754 174.300 176.000 0.090 0.000 1.105 670 Q CA -2.045 53.788 55.803 0.049 0.000 0.815 670 Q CB 4.897 33.610 28.738 -0.042 0.000 1.403 670 Q HN 0.999 9.264 8.270 0.206 0.128 0.435 671 L N 0.835 122.023 121.223 -0.059 0.000 2.386 671 L HA 0.502 4.827 4.340 -0.024 0.000 0.271 671 L C -1.853 174.946 176.870 -0.118 0.000 0.993 671 L CA -1.201 53.603 54.840 -0.060 0.000 0.819 671 L CB 4.119 46.136 42.059 -0.071 0.000 1.294 671 L HN 0.813 8.827 8.230 -0.194 0.100 0.414 672 T N 7.114 121.556 114.554 -0.187 0.000 2.949 672 T HA 0.515 5.059 4.350 -0.033 -0.213 0.300 672 T C -1.276 173.295 174.700 -0.215 0.000 0.988 672 T CA -0.731 61.295 62.100 -0.123 0.000 0.993 672 T CB 1.771 70.593 68.868 -0.077 0.000 0.984 672 T HN -0.149 7.938 8.240 -0.256 0.000 0.442 673 Y N 6.056 126.367 120.300 0.018 0.000 2.361 673 Y HA 0.118 4.679 4.550 0.017 0.000 0.332 673 Y C -1.012 174.901 175.900 0.021 0.000 1.101 673 Y CA 0.287 58.398 58.100 0.020 0.000 1.137 673 Y CB 2.487 40.959 38.460 0.019 0.000 1.207 673 Y HN 1.034 9.308 8.280 0.179 0.113 0.463 674 R N 0.583 121.196 120.500 0.189 0.000 2.867 674 R HA 0.395 4.793 4.340 0.097 0.000 0.268 674 R C -1.499 174.859 176.300 0.096 0.000 1.014 674 R CA -1.718 54.445 56.100 0.105 0.000 0.946 674 R CB 3.588 33.920 30.300 0.054 0.000 1.208 674 R HN 0.357 8.762 8.270 0.227 0.000 0.477 675 D N -1.537 118.896 120.400 0.055 0.000 2.800 675 D HA -0.277 4.372 4.640 0.015 0.000 0.248 675 D C -0.519 175.802 176.300 0.034 0.000 1.091 675 D CA 0.479 54.501 54.000 0.035 0.000 0.746 675 D CB -0.772 40.050 40.800 0.037 0.000 1.062 675 D HN 0.431 8.826 8.370 0.041 0.000 0.431 676 G N -2.737 106.078 108.800 0.026 0.000 2.537 676 G HA2 0.412 4.410 3.960 0.031 0.000 0.297 676 G HA3 0.412 4.497 3.960 0.027 -0.109 0.297 676 G C -0.743 174.169 174.900 0.019 0.000 1.310 676 G CA -0.692 44.424 45.100 0.026 0.000 1.027 676 G HN -0.495 7.809 8.290 0.023 0.000 0.505 677 T N 2.906 117.500 114.554 0.067 0.000 2.752 677 T HA 0.203 4.591 4.350 0.064 0.000 0.295 677 T C -1.403 173.306 174.700 0.015 0.000 0.923 677 T CA -0.447 61.712 62.100 0.098 0.000 1.112 677 T CB -0.276 68.745 68.868 0.256 0.000 0.884 677 T HN 0.270 8.447 8.240 0.096 0.120 0.525 678 P HA 0.147 4.351 4.420 -0.615 -0.154 0.272 678 P C -1.299 175.893 177.300 -0.180 0.000 1.223 678 P CA -0.223 62.699 63.100 -0.296 0.000 0.784 678 P CB 0.653 32.252 31.700 -0.168 0.000 0.923 679 Y N -1.692 118.623 120.300 0.025 0.000 2.634 679 Y HA 0.191 4.758 4.550 0.028 0.000 0.340 679 Y C -0.691 175.218 175.900 0.016 0.000 1.058 679 Y CA -2.647 55.460 58.100 0.011 0.000 1.081 679 Y CB 1.079 39.520 38.460 -0.031 0.000 1.295 679 Y HN -0.417 7.271 8.280 -0.986 0.000 0.487 680 N N 2.598 121.427 118.700 0.215 0.000 2.400 680 N HA -0.134 4.657 4.740 0.085 0.000 0.278 680 N C -1.070 174.524 175.510 0.140 0.000 1.247 680 N CA 0.827 53.953 53.050 0.127 0.000 0.970 680 N CB -0.943 37.600 38.487 0.093 0.000 1.312 680 N HN 0.272 8.791 8.380 0.232 0.000 0.488 681 N N 3.130 121.893 118.700 0.105 0.000 2.329 681 N HA 0.132 4.925 4.740 0.088 0.000 0.282 681 N C 0.257 175.793 175.510 0.044 0.000 1.198 681 N CA -0.828 52.279 53.050 0.094 0.000 0.790 681 N CB 2.197 40.771 38.487 0.145 0.000 1.579 681 N HN -0.476 7.943 8.380 0.066 0.000 0.475 682 E N 2.666 122.887 120.200 0.035 0.000 2.085 682 E HA -0.220 4.141 4.350 0.019 0.000 0.194 682 E C -0.076 176.531 176.600 0.011 0.000 0.994 682 E CA 2.586 58.998 56.400 0.020 0.000 0.801 682 E CB -0.078 29.631 29.700 0.016 0.000 0.743 682 E HN 0.370 8.755 8.360 0.040 0.000 0.453 683 K N -3.748 116.657 120.400 0.009 0.000 2.444 683 K HA -0.029 4.291 4.320 -0.001 0.000 0.193 683 K C -1.046 175.546 176.600 -0.014 0.000 1.024 683 K CA -0.258 56.029 56.287 -0.001 0.000 1.077 683 K CB -0.118 32.382 32.500 -0.000 0.000 0.833 683 K HN -0.397 7.863 8.250 0.017 0.000 0.517 684 R N -1.920 118.569 120.500 -0.019 0.000 2.788 684 R HA -0.381 3.924 4.340 -0.058 0.000 0.258 684 R C -0.871 175.382 176.300 -0.078 0.000 0.895 684 R CA 0.741 56.814 56.100 -0.046 0.000 0.702 684 R CB -2.952 27.329 30.300 -0.031 0.000 1.661 684 R HN -0.209 7.853 8.270 -0.004 0.206 0.520 685 T N 2.510 116.991 114.554 -0.122 0.000 2.867 685 T HA 0.403 4.700 4.350 -0.088 0.000 0.282 685 T C -2.032 172.515 174.700 -0.255 0.000 1.000 685 T CA -3.348 58.671 62.100 -0.134 0.000 1.042 685 T CB 1.865 70.687 68.868 -0.076 0.000 0.973 685 T HN 0.018 8.179 8.240 -0.130 0.000 0.465 686 P HA 0.022 4.303 4.420 -0.232 0.000 0.272 686 P C -0.884 176.313 177.300 -0.172 0.000 1.223 686 P CA -0.500 62.494 63.100 -0.176 0.000 0.784 686 P CB 0.790 32.449 31.700 -0.068 0.000 0.923 687 R N 0.737 121.145 120.500 -0.153 0.000 2.570 687 R HA -0.254 4.198 4.340 0.187 0.000 0.277 687 R C -0.799 175.557 176.300 0.092 0.000 1.039 687 R CA 1.041 57.178 56.100 0.062 0.000 1.065 687 R CB 0.879 31.270 30.300 0.152 0.000 0.964 687 R HN 0.156 8.141 8.270 -0.155 0.192 0.428 688 A N 5.005 127.934 122.820 0.181 0.000 2.435 688 A HA 0.719 5.339 4.320 0.137 -0.218 0.304 688 A C -1.919 175.799 177.584 0.222 0.000 1.064 688 A CA -1.536 50.600 52.037 0.165 0.000 0.727 688 A CB 3.918 22.998 19.000 0.134 0.000 1.284 688 A HN 0.117 8.454 8.150 0.312 0.000 0.415 689 T N 3.615 118.303 114.554 0.224 0.000 2.824 689 T HA 0.554 5.275 4.350 0.372 -0.148 0.282 689 T C -1.800 173.046 174.700 0.243 0.000 0.993 689 T CA -0.440 61.834 62.100 0.291 0.000 0.967 689 T CB 2.111 71.136 68.868 0.262 0.000 0.960 689 T HN 0.032 8.407 8.240 0.225 0.000 0.441 690 L N 8.557 129.909 121.223 0.215 0.000 2.404 690 L HA 0.954 5.566 4.340 0.057 -0.238 0.272 690 L C -2.519 174.385 176.870 0.057 0.000 0.980 690 L CA -1.633 53.257 54.840 0.083 0.000 0.836 690 L CB 3.656 45.721 42.059 0.009 0.000 1.238 690 L HN 1.033 9.425 8.230 0.270 0.000 0.408 691 I N 7.756 128.288 120.570 -0.064 0.000 2.385 691 I HA 0.274 4.562 4.170 -0.036 -0.139 0.294 691 I C -0.669 175.165 176.117 -0.471 0.000 0.988 691 I CA -1.373 59.780 61.300 -0.245 0.000 1.265 691 I CB 1.596 39.289 38.000 -0.512 0.000 1.388 691 I HN 0.819 8.872 8.210 -0.082 0.108 0.480 692 T N 9.497 123.807 114.554 -0.406 0.000 2.772 692 T HA 0.400 4.683 4.350 -0.330 -0.131 0.288 692 T C -0.960 173.511 174.700 -0.382 0.000 0.994 692 T CA -0.267 61.624 62.100 -0.349 0.000 0.951 692 T CB 0.829 69.582 68.868 -0.192 0.000 0.933 692 T HN 0.883 8.958 8.240 -0.275 0.000 0.447 693 F N 7.317 127.200 119.950 -0.113 0.000 2.421 693 F HA 0.463 5.161 4.527 -0.053 -0.203 0.358 693 F C -0.858 174.910 175.800 -0.054 0.000 1.115 693 F CA -0.608 57.326 58.000 -0.110 0.000 1.160 693 F CB 0.188 39.062 39.000 -0.210 0.000 1.123 693 F HN 1.003 9.119 8.300 -0.121 0.111 0.508 694 L N 1.879 123.174 121.223 0.120 0.000 2.341 694 L HA 0.390 4.788 4.340 0.098 0.000 0.278 694 L C -1.745 175.270 176.870 0.243 0.000 1.005 694 L CA -1.465 53.445 54.840 0.117 0.000 0.818 694 L CB 3.804 45.883 42.059 0.033 0.000 1.259 694 L HN 0.933 9.110 8.230 0.091 0.107 0.418 695 c N 6.259 124.981 118.600 0.203 0.000 2.185 695 c HA 0.293 5.120 4.570 0.268 -0.096 0.357 695 c C -0.777 173.428 174.090 0.191 0.000 1.053 695 c CA -1.579 54.875 56.329 0.208 0.000 1.552 695 c CB -1.443 41.149 42.510 0.137 0.000 1.679 695 c HN 0.741 9.058 8.230 0.146 0.000 0.453 696 D N 7.390 127.944 120.400 0.258 0.000 2.347 696 D HA 0.094 4.812 4.640 0.131 0.000 0.235 696 D C 0.277 176.629 176.300 0.087 0.000 1.149 696 D CA 0.569 54.668 54.000 0.165 0.000 0.850 696 D CB 1.325 42.232 40.800 0.179 0.000 1.061 696 D HN -0.177 8.429 8.370 0.394 0.000 0.487 697 R N 6.108 126.647 120.500 0.064 0.000 2.921 697 R HA -0.369 3.995 4.340 0.040 0.000 0.193 697 R C -1.351 174.978 176.300 0.050 0.000 0.860 697 R CA 2.169 58.293 56.100 0.041 0.000 1.474 697 R CB -0.888 29.420 30.300 0.013 0.000 0.643 697 R HN 0.487 8.799 8.270 0.069 0.000 0.634 698 D N 0.207 120.634 120.400 0.046 0.000 2.934 698 D HA 0.200 4.878 4.640 0.065 0.000 0.230 698 D C -1.390 174.956 176.300 0.078 0.000 1.204 698 D CA -0.117 53.916 54.000 0.056 0.000 0.873 698 D CB 3.507 44.329 40.800 0.037 0.000 1.645 698 D HN -0.173 8.214 8.370 0.030 0.000 0.502 699 A N 0.931 123.817 122.820 0.110 0.000 2.510 699 A HA 0.529 4.929 4.320 0.133 0.000 0.296 699 A C -2.087 175.599 177.584 0.170 0.000 1.136 699 A CA 0.088 52.220 52.037 0.158 0.000 0.649 699 A CB 2.700 21.845 19.000 0.243 0.000 1.302 699 A HN 0.029 8.238 8.150 0.098 0.000 0.452 700 G N -1.692 107.245 108.800 0.229 0.000 3.434 700 G HA2 0.126 4.202 3.960 0.194 0.000 0.197 700 G HA3 0.126 4.235 3.960 0.248 0.000 0.197 700 G C 0.112 175.272 174.900 0.435 0.000 1.559 700 G CA -0.172 45.085 45.100 0.262 0.000 0.852 700 G HN 0.386 8.826 8.290 0.249 0.000 0.682 701 V N -3.165 117.051 119.914 0.503 0.000 2.515 701 V HA 0.023 4.608 4.120 0.775 0.000 0.250 701 V C 0.296 176.787 176.094 0.662 0.000 1.058 701 V CA 1.325 63.985 62.300 0.599 0.000 1.064 701 V CB -0.691 31.426 31.823 0.489 0.000 0.675 701 V HN 0.273 8.710 8.190 0.411 0.000 0.461 702 G N -1.950 107.148 108.800 0.498 0.000 2.674 702 G HA2 -0.216 4.110 3.960 0.339 0.000 0.686 702 G HA3 -0.216 4.122 3.960 0.640 0.007 0.686 702 G C -2.763 172.043 174.900 -0.157 0.000 1.195 702 G CA -0.418 44.883 45.100 0.335 0.000 0.776 702 G HN -0.348 8.170 8.290 0.419 0.023 0.654 703 F N 2.372 122.083 119.950 -0.398 0.000 2.467 703 F HA 0.401 4.611 4.527 -0.528 0.000 0.336 703 F C -2.110 173.287 175.800 -0.671 0.000 1.123 703 F CA -3.792 53.927 58.000 -0.468 0.000 0.964 703 F CB 2.902 41.839 39.000 -0.104 0.000 1.136 703 F HN 0.003 8.348 8.300 0.076 0.000 0.447 704 P HA 0.236 4.507 4.420 -0.496 -0.148 0.280 704 P C -1.826 175.190 177.300 -0.473 0.000 1.244 704 P CA -0.687 61.908 63.100 -0.842 0.000 0.784 704 P CB 0.961 32.169 31.700 -0.820 0.000 0.913 705 E N 1.029 121.219 120.200 -0.016 0.000 2.277 705 E HA 0.327 4.790 4.350 0.189 0.000 0.266 705 E C -1.376 175.372 176.600 0.245 0.000 0.901 705 E CA -1.881 54.623 56.400 0.175 0.000 0.782 705 E CB 4.375 34.215 29.700 0.233 0.000 1.228 705 E HN 0.751 9.000 8.360 0.018 0.123 0.424 706 Y N 3.360 123.692 120.300 0.053 0.000 2.304 706 Y HA 0.011 4.159 4.550 -0.670 0.000 0.328 706 Y C -0.161 175.593 175.900 -0.243 0.000 1.123 706 Y CA 0.541 58.488 58.100 -0.254 0.000 1.218 706 Y CB 0.547 38.916 38.460 -0.152 0.000 1.207 706 Y HN 0.415 8.898 8.280 0.339 0.000 0.495 707 Q N 8.517 127.715 119.800 -1.003 0.000 1.896 707 Q HA -0.183 3.894 4.340 -0.439 0.000 0.205 707 Q C 0.258 175.745 176.000 -0.854 0.000 0.978 707 Q CA 2.105 57.449 55.803 -0.765 0.000 0.850 707 Q CB 0.610 28.945 28.738 -0.673 0.000 0.908 707 Q HN 0.601 8.090 8.270 -1.301 0.000 0.431 708 E N -7.182 112.303 120.200 -1.192 0.000 1.257 708 E HA -0.086 3.966 4.350 -0.496 0.000 0.203 708 E C -1.327 174.993 176.600 -0.465 0.000 0.923 708 E CA 0.527 56.536 56.400 -0.651 0.000 0.933 708 E CB -0.578 28.934 29.700 -0.312 0.000 4.663 708 E HN 0.299 7.779 8.360 -1.466 0.000 0.640 709 E N 2.295 122.150 120.200 -0.574 0.000 2.029 709 E HA -0.043 4.116 4.350 -0.318 0.000 0.276 709 E C -0.872 175.409 176.600 -0.533 0.000 1.163 709 E CA 0.214 56.358 56.400 -0.426 0.000 0.909 709 E CB -0.115 29.354 29.700 -0.386 0.000 1.046 709 E HN -0.102 7.826 8.360 -0.719 0.000 0.406 710 D N 3.043 123.159 120.400 -0.474 0.000 2.469 710 D HA 0.032 3.477 4.640 -1.993 0.000 0.213 710 D C 0.270 176.156 176.300 -0.691 0.000 1.135 710 D CA 0.654 54.119 54.000 -0.892 0.000 0.834 710 D CB 0.752 41.349 40.800 -0.339 0.000 1.009 710 D HN -0.252 7.945 8.370 -0.288 0.000 0.507 711 N N -1.545 116.898 118.700 -0.429 0.000 2.205 711 N HA -0.282 4.291 4.740 -0.279 0.000 0.186 711 N C -0.190 175.161 175.510 -0.266 0.000 1.015 711 N CA 2.207 55.081 53.050 -0.292 0.000 0.862 711 N CB -0.454 37.925 38.487 -0.179 0.000 0.986 711 N HN 0.077 8.167 8.380 -0.374 0.065 0.429 712 S N -5.300 110.264 115.700 -0.226 0.000 6.091 712 S HA -0.013 4.576 4.470 0.197 0.000 0.111 712 S C -0.728 173.974 174.600 0.171 0.000 1.151 712 S CA 0.358 58.603 58.200 0.075 0.000 1.412 712 S CB 0.070 63.356 63.200 0.142 0.000 2.012 712 S HN -0.638 7.461 8.310 -0.324 0.017 0.574 713 T N 6.969 121.556 114.554 0.054 0.000 2.737 713 T HA 0.135 4.629 4.350 0.239 0.000 0.296 713 T C -0.849 173.867 174.700 0.027 0.000 0.922 713 T CA 1.791 63.953 62.100 0.104 0.000 1.079 713 T CB -0.008 68.872 68.868 0.021 0.000 0.892 713 T HN -0.230 8.001 8.240 -0.015 0.000 0.514 714 Y N 9.100 129.408 120.300 0.013 0.000 2.585 714 Y HA 0.115 4.821 4.550 -0.147 -0.244 0.354 714 Y C -0.620 175.202 175.900 -0.131 0.000 1.024 714 Y CA -0.720 57.347 58.100 -0.054 0.000 1.321 714 Y CB -0.727 37.820 38.460 0.145 0.000 1.151 714 Y HN 0.199 8.840 8.280 0.601 0.000 0.525 715 N N 3.489 122.045 118.700 -0.241 0.000 2.499 715 N HA 0.618 5.565 4.740 -0.062 -0.245 0.281 715 N C -1.590 173.619 175.510 -0.502 0.000 1.098 715 N CA -0.415 52.490 53.050 -0.243 0.000 0.979 715 N CB 2.507 40.841 38.487 -0.255 0.000 1.121 715 N HN -0.294 7.878 8.380 -0.345 0.000 0.466 716 F N 1.578 121.445 119.950 -0.138 0.000 2.520 716 F HA 0.404 4.938 4.527 -0.155 -0.100 0.322 716 F C -1.156 174.540 175.800 -0.174 0.000 1.103 716 F CA -1.046 56.870 58.000 -0.140 0.000 0.926 716 F CB 3.918 42.867 39.000 -0.086 0.000 1.154 716 F HN 0.817 9.154 8.300 0.061 0.000 0.453 717 R N 3.152 123.642 120.500 -0.016 0.000 2.196 717 R HA 0.229 4.433 4.340 -0.226 0.000 0.340 717 R C -2.009 174.219 176.300 -0.120 0.000 1.043 717 R CA -1.001 55.006 56.100 -0.154 0.000 0.883 717 R CB 1.072 31.286 30.300 -0.143 0.000 1.078 717 R HN 0.999 9.178 8.270 0.020 0.103 0.462 718 W N 8.651 129.708 121.300 -0.407 0.000 2.554 718 W HA 0.457 5.237 4.660 -0.117 -0.191 0.324 718 W C -2.725 173.659 176.519 -0.226 0.000 1.018 718 W CA -2.525 54.675 57.345 -0.243 0.000 1.243 718 W CB 3.541 32.852 29.460 -0.249 0.000 1.345 718 W HN 0.379 8.452 8.180 -0.178 0.000 0.441 719 Y N 8.632 129.166 120.300 0.391 0.000 2.434 719 Y HA 0.836 5.868 4.550 0.325 -0.287 0.341 719 Y C -0.789 175.375 175.900 0.441 0.000 0.965 719 Y CA -1.327 56.980 58.100 0.344 0.000 1.205 719 Y CB 0.235 38.817 38.460 0.204 0.000 1.121 719 Y HN -0.129 8.327 8.280 0.292 0.000 0.507 720 T N 2.433 117.336 114.554 0.582 0.000 2.893 720 T HA 0.439 5.196 4.350 0.521 -0.095 0.293 720 T C 0.321 175.220 174.700 0.332 0.000 1.027 720 T CA -2.360 60.054 62.100 0.524 0.000 0.988 720 T CB 1.806 71.034 68.868 0.599 0.000 1.043 720 T HN 0.399 8.935 8.240 0.494 0.000 0.461 721 S N 7.908 123.771 115.700 0.271 0.000 2.423 721 S HA -0.036 4.500 4.470 0.110 0.000 0.231 721 S C 1.617 176.218 174.600 0.001 0.000 1.014 721 S CA 1.890 60.151 58.200 0.100 0.000 0.965 721 S CB -0.003 63.206 63.200 0.014 0.000 0.785 721 S HN 0.761 9.273 8.310 0.337 0.000 0.495 722 Y N -1.345 118.962 120.300 0.011 0.000 2.497 722 Y HA -0.215 4.313 4.550 -0.038 0.000 0.292 722 Y C 0.296 175.874 175.900 -0.536 0.000 1.137 722 Y CA 1.995 59.994 58.100 -0.169 0.000 1.285 722 Y CB -0.394 37.998 38.460 -0.113 0.000 0.991 722 Y HN -0.573 7.931 8.280 0.432 0.035 0.556 723 A N -2.693 120.058 122.820 -0.115 0.000 2.278 723 A HA 0.043 4.247 4.320 -0.194 0.000 0.212 723 A C -0.269 177.302 177.584 -0.022 0.000 1.213 723 A CA 0.004 51.987 52.037 -0.091 0.000 0.840 723 A CB -0.050 18.995 19.000 0.075 0.000 0.866 723 A HN -0.707 7.316 8.150 0.050 0.157 0.489 724 c N -0.030 118.541 118.600 -0.048 0.000 2.303 724 c HA 0.304 4.945 4.570 0.118 0.000 0.326 724 c C -2.367 171.812 174.090 0.148 0.000 1.285 724 c CA -2.040 54.331 56.329 0.070 0.000 1.675 724 c CB 0.191 42.746 42.510 0.075 0.000 2.289 724 c HN -0.380 7.592 8.230 -0.101 0.197 0.512 725 P HA 0.000 4.769 4.420 0.582 0.000 0.216 725 P CA 0.000 63.342 63.100 0.404 0.000 0.800 725 P CB 0.000 32.015 31.700 0.524 0.000 0.726