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 1k2m_1_A DATA FIRST_RESID 573 DATA SEQUENCE GNGRFLTLKP LPDSIIQESL EIQQGVNPFF IGRSEDCNCK IEDNRLSRVH DATA SEQUENCE CFIFKKRHAV GKSMYESPAQ GLDDIWYCHT GTNVSYLNNN RMIQGTKFLL DATA SEQUENCE QDGDEIKIIW DKNNKFVIGF KVEINDTTGL FNEGLGMLQE QRVVLKQTAE DATA SEQUENCE EKDLVKKL 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 573 G HA2 0.000 nan 3.960 nan 0.000 0.244 573 G HA3 0.000 3.994 3.960 0.057 0.000 0.244 573 G C 0.000 174.923 174.900 0.039 0.000 0.946 573 G CA 0.000 45.127 45.100 0.044 0.000 0.502 574 N N 2.539 121.261 118.700 0.037 0.000 2.446 574 N HA -0.029 4.729 4.740 0.030 0.000 0.179 574 N C 0.681 176.217 175.510 0.043 0.000 1.054 574 N CA -0.010 53.060 53.050 0.034 0.000 0.905 574 N CB 0.686 39.189 38.487 0.026 0.000 0.973 574 N HN 0.353 8.755 8.380 0.037 0.000 0.448 575 G N -2.337 106.496 108.800 0.055 0.000 4.103 575 G HA2 -0.139 3.914 3.960 0.074 0.000 0.163 575 G HA3 -0.139 3.858 3.960 0.062 0.000 0.163 575 G C -2.275 172.675 174.900 0.085 0.000 0.840 575 G CA 0.514 45.656 45.100 0.069 0.000 0.905 575 G HN -0.101 8.147 8.290 0.057 0.075 0.377 576 R N 0.335 120.876 120.500 0.068 0.000 2.532 576 R HA 0.234 4.607 4.340 0.055 0.000 0.295 576 R C -2.453 173.912 176.300 0.109 0.000 0.968 576 R CA -0.374 55.758 56.100 0.054 0.000 0.916 576 R CB 1.872 32.172 30.300 -0.001 0.000 1.124 576 R HN -0.364 7.939 8.270 0.055 0.000 0.463 577 F N 4.117 124.035 119.950 -0.052 0.000 2.268 577 F HA 0.288 4.793 4.527 -0.037 0.000 0.262 577 F C -2.095 173.663 175.800 -0.069 0.000 0.910 577 F CA -0.538 57.432 58.000 -0.049 0.000 1.142 577 F CB 3.052 42.030 39.000 -0.036 0.000 1.229 577 F HN -0.198 8.132 8.300 0.050 0.000 0.781 578 L N -1.481 118.993 121.223 -1.249 0.000 2.317 578 L HA 0.391 4.121 4.340 -1.017 0.000 0.281 578 L C -2.006 174.531 176.870 -0.556 0.000 1.024 578 L CA -1.380 52.756 54.840 -1.173 0.000 0.810 578 L CB 2.904 44.105 42.059 -1.430 0.000 1.240 578 L HN -0.580 7.140 8.230 -0.850 0.000 0.427 579 T N 7.790 122.115 114.554 -0.382 0.000 2.791 579 T HA 0.242 4.533 4.350 -0.261 -0.097 0.288 579 T C -1.451 173.134 174.700 -0.192 0.000 0.999 579 T CA 0.100 62.050 62.100 -0.251 0.000 0.952 579 T CB 0.939 69.699 68.868 -0.180 0.000 0.938 579 T HN 0.431 8.317 8.240 -0.379 0.127 0.444 580 L N 9.288 130.407 121.223 -0.173 0.000 2.277 580 L HA 0.359 4.864 4.340 -0.034 -0.185 0.284 580 L C -1.866 174.898 176.870 -0.176 0.000 1.028 580 L CA -0.895 53.894 54.840 -0.086 0.000 0.835 580 L CB 1.375 43.449 42.059 0.025 0.000 1.215 580 L HN 1.280 9.283 8.230 -0.210 0.101 0.425 581 K N 2.984 123.305 120.400 -0.131 0.000 2.464 581 K HA 0.528 4.747 4.320 -0.269 -0.061 0.252 581 K C -1.927 174.588 176.600 -0.142 0.000 1.000 581 K CA -3.506 52.672 56.287 -0.181 0.000 0.951 581 K CB 0.007 32.441 32.500 -0.110 0.000 1.183 581 K HN 0.473 8.627 8.250 -0.055 0.064 0.445 582 P HA -0.108 4.834 4.420 0.447 -0.254 0.250 582 P C -0.664 176.655 177.300 0.032 0.000 1.161 582 P CA -0.086 63.003 63.100 -0.018 0.000 0.863 582 P CB -1.132 30.468 31.700 -0.168 0.000 0.827 583 L N 1.372 122.642 121.223 0.078 0.000 2.464 583 L HA 0.430 4.770 4.340 -0.000 0.000 0.264 583 L C 0.251 177.133 176.870 0.021 0.000 1.199 583 L CA -1.985 52.871 54.840 0.027 0.000 0.818 583 L CB -1.293 40.777 42.059 0.019 0.000 1.102 583 L HN -0.599 7.716 8.230 0.142 0.000 0.473 584 P HA -0.225 4.188 4.420 -0.011 0.000 0.218 584 P C 0.010 177.300 177.300 -0.016 0.000 1.146 584 P CA 2.102 65.195 63.100 -0.011 0.000 0.813 584 P CB -0.218 31.471 31.700 -0.018 0.000 0.778 585 D N -3.794 116.596 120.400 -0.017 0.000 2.218 585 D HA -0.103 4.512 4.640 -0.041 0.000 0.204 585 D C -0.396 175.884 176.300 -0.033 0.000 0.976 585 D CA 1.443 55.422 54.000 -0.034 0.000 0.853 585 D CB 0.027 40.801 40.800 -0.043 0.000 0.939 585 D HN -0.082 8.246 8.370 -0.012 0.034 0.481 586 S N -2.294 113.406 115.700 0.000 0.000 2.617 586 S HA -0.010 4.538 4.470 -0.006 -0.082 0.283 586 S C 0.475 175.074 174.600 -0.002 0.000 1.189 586 S CA -0.959 57.253 58.200 0.020 0.000 1.036 586 S CB 2.378 65.642 63.200 0.106 0.000 1.014 586 S HN -0.331 7.814 8.310 0.016 0.175 0.522 587 I N 1.672 122.215 120.570 -0.045 0.000 2.623 587 I HA -0.291 3.802 4.170 -0.129 0.000 0.261 587 I C -1.170 174.914 176.117 -0.055 0.000 1.204 587 I CA 1.947 63.169 61.300 -0.129 0.000 1.444 587 I CB 0.329 38.103 38.000 -0.376 0.000 1.094 587 I HN 0.788 8.854 8.210 -0.036 0.123 0.451 588 I N -1.108 119.487 120.570 0.041 0.000 2.412 588 I HA 0.036 4.227 4.170 0.036 0.000 0.296 588 I C -1.441 174.701 176.117 0.042 0.000 0.987 588 I CA -0.762 60.582 61.300 0.072 0.000 1.180 588 I CB 1.284 39.397 38.000 0.189 0.000 1.340 588 I HN -0.566 7.622 8.210 0.081 0.072 0.455 589 Q N 4.174 123.978 119.800 0.006 0.000 2.628 589 Q HA 0.251 4.757 4.340 -0.011 -0.173 0.397 589 Q C -1.250 174.729 176.000 -0.035 0.000 0.916 589 Q CA -0.819 54.976 55.803 -0.014 0.000 1.071 589 Q CB 0.445 29.174 28.738 -0.015 0.000 1.367 589 Q HN 0.266 8.539 8.270 0.005 0.000 0.404 590 E N -0.318 119.842 120.200 -0.067 0.000 2.339 590 E HA 0.313 4.624 4.350 -0.065 0.000 0.262 590 E C -1.798 174.712 176.600 -0.150 0.000 0.934 590 E CA -1.907 54.437 56.400 -0.094 0.000 0.802 590 E CB 3.946 33.592 29.700 -0.091 0.000 1.275 590 E HN -0.595 7.720 8.360 -0.074 0.000 0.427 591 S N -0.336 115.285 115.700 -0.132 0.000 2.707 591 S HA 0.141 4.493 4.470 -0.196 0.000 0.303 591 S C -1.170 173.348 174.600 -0.136 0.000 1.132 591 S CA -0.891 57.221 58.200 -0.147 0.000 1.046 591 S CB 1.525 64.665 63.200 -0.099 0.000 1.004 591 S HN 0.123 8.374 8.310 -0.097 0.000 0.483 592 L N 5.186 126.301 121.223 -0.180 0.000 2.334 592 L HA 0.393 4.697 4.340 -0.060 0.000 0.273 592 L C -1.235 175.544 176.870 -0.152 0.000 1.013 592 L CA -1.543 53.228 54.840 -0.115 0.000 0.816 592 L CB 1.927 43.939 42.059 -0.079 0.000 1.278 592 L HN 1.175 9.145 8.230 -0.247 0.112 0.431 593 E N 0.049 120.160 120.200 -0.147 0.000 2.191 593 E HA 0.342 4.633 4.350 -0.282 -0.110 0.263 593 E C -0.927 175.397 176.600 -0.461 0.000 0.881 593 E CA -1.688 54.565 56.400 -0.245 0.000 0.757 593 E CB 1.493 31.109 29.700 -0.140 0.000 1.147 593 E HN 0.176 8.499 8.360 -0.061 0.000 0.414 594 I N 5.816 125.953 120.570 -0.721 0.000 2.406 594 I HA -0.206 2.429 4.170 -2.559 0.000 0.293 594 I C -0.735 175.190 176.117 -0.320 0.000 1.101 594 I CA -0.077 60.545 61.300 -1.131 0.000 1.334 594 I CB 0.038 37.540 38.000 -0.830 0.000 1.421 594 I HN 0.817 8.585 8.210 -0.572 0.099 0.513 595 Q N 8.576 128.358 119.800 -0.030 0.000 2.271 595 Q HA -0.083 4.456 4.340 0.111 -0.132 0.273 595 Q C 1.424 177.567 176.000 0.238 0.000 1.051 595 Q CA -0.214 55.687 55.803 0.163 0.000 0.901 595 Q CB -0.459 28.419 28.738 0.233 0.000 1.174 595 Q HN 0.435 8.753 8.270 0.080 0.000 0.385 596 Q N 6.733 126.685 119.800 0.254 0.000 2.268 596 Q HA -0.330 4.155 4.340 0.242 0.000 0.210 596 Q C 0.597 176.668 176.000 0.118 0.000 0.988 596 Q CA 2.690 58.605 55.803 0.186 0.000 0.883 596 Q CB -0.901 27.886 28.738 0.082 0.000 0.911 596 Q HN 0.246 8.660 8.270 0.240 0.000 0.430 597 G N -1.274 107.606 108.800 0.134 0.000 2.484 597 G HA2 -0.109 3.901 3.960 0.083 0.000 0.218 597 G HA3 -0.109 3.915 3.960 0.108 0.000 0.218 597 G C -0.360 174.626 174.900 0.144 0.000 1.130 597 G CA 0.109 45.278 45.100 0.115 0.000 0.784 597 G HN -0.137 8.203 8.290 0.146 0.038 0.543 598 V N 2.205 122.249 119.914 0.217 0.000 2.364 598 V HA -0.103 4.114 4.120 0.161 0.000 0.272 598 V C -1.711 174.530 176.094 0.246 0.000 1.036 598 V CA 0.021 62.460 62.300 0.232 0.000 0.880 598 V CB 0.343 32.354 31.823 0.313 0.000 0.991 598 V HN -0.100 8.081 8.190 0.260 0.166 0.460 599 N N 7.394 126.196 118.700 0.170 0.000 2.454 599 N HA 0.288 5.163 4.740 0.226 0.000 0.291 599 N C -2.357 173.234 175.510 0.134 0.000 1.079 599 N CA -2.468 50.699 53.050 0.196 0.000 0.893 599 N CB 2.638 41.261 38.487 0.227 0.000 1.512 599 N HN 0.047 8.510 8.380 0.139 0.000 0.497 600 P HA 0.138 4.725 4.420 0.279 0.000 0.282 600 P C -2.097 174.977 177.300 -0.376 0.000 1.259 600 P CA -0.469 62.637 63.100 0.009 0.000 0.826 600 P CB 1.750 33.509 31.700 0.099 0.000 1.064 601 F N 1.708 121.543 119.950 -0.192 0.000 2.404 601 F HA 0.033 4.692 4.527 -0.169 -0.232 0.358 601 F C -1.553 174.178 175.800 -0.114 0.000 1.120 601 F CA -1.052 56.865 58.000 -0.138 0.000 1.144 601 F CB 1.712 40.753 39.000 0.068 0.000 1.133 601 F HN 0.472 8.941 8.300 0.282 0.000 0.495 602 F N 6.403 126.392 119.950 0.065 0.000 2.394 602 F HA 0.047 4.796 4.527 0.371 0.000 0.340 602 F C -1.177 174.730 175.800 0.178 0.000 1.105 602 F CA -0.446 57.644 58.000 0.149 0.000 1.124 602 F CB 0.755 39.728 39.000 -0.046 0.000 1.145 602 F HN 0.814 9.299 8.300 -0.409 -0.431 0.505 603 I N -0.672 120.174 120.570 0.460 0.000 2.646 603 I HA 0.491 5.052 4.170 0.372 -0.168 0.299 603 I C -0.545 175.770 176.117 0.331 0.000 1.036 603 I CA -1.263 60.281 61.300 0.408 0.000 1.074 603 I CB 3.800 42.097 38.000 0.495 0.000 1.258 603 I HN 0.391 8.906 8.210 0.509 0.000 0.430 604 G N 1.349 110.319 108.800 0.283 0.000 2.343 604 G HA2 0.106 4.209 3.960 0.239 0.000 0.289 604 G HA3 0.106 4.306 3.960 0.192 -0.125 0.289 604 G C -0.363 174.637 174.900 0.167 0.000 1.295 604 G CA 0.581 45.813 45.100 0.220 0.000 0.869 604 G HN -0.587 7.879 8.290 0.293 0.000 0.522 605 R N -0.774 119.800 120.500 0.123 0.000 2.062 605 R HA -0.264 4.251 4.340 0.109 -0.109 0.231 605 R C 0.525 176.869 176.300 0.073 0.000 1.136 605 R CA 2.459 58.615 56.100 0.094 0.000 0.948 605 R CB 0.416 30.757 30.300 0.069 0.000 0.845 605 R HN -0.139 8.135 8.270 0.117 0.067 0.430 606 S N -0.267 115.465 115.700 0.054 0.000 2.525 606 S HA -0.055 4.430 4.470 0.024 0.000 0.285 606 S C 0.730 175.348 174.600 0.031 0.000 1.283 606 S CA 0.165 58.382 58.200 0.027 0.000 1.072 606 S CB 0.911 64.111 63.200 -0.001 0.000 0.867 606 S HN -0.659 7.572 8.310 0.055 0.112 0.492 607 E N 5.436 125.650 120.200 0.024 0.000 2.267 607 E HA -0.362 4.013 4.350 0.041 0.000 0.197 607 E C 0.453 177.056 176.600 0.004 0.000 0.998 607 E CA 2.401 58.816 56.400 0.024 0.000 0.830 607 E CB -0.257 29.454 29.700 0.018 0.000 0.751 607 E HN 0.608 8.980 8.360 0.020 0.000 0.491 608 D N -1.791 118.597 120.400 -0.020 0.000 2.190 608 D HA -0.178 4.430 4.640 -0.055 0.000 0.200 608 D C 0.145 176.413 176.300 -0.053 0.000 0.992 608 D CA 1.325 55.289 54.000 -0.059 0.000 0.854 608 D CB 0.019 40.755 40.800 -0.107 0.000 0.936 608 D HN -0.070 8.234 8.370 -0.019 0.055 0.462 609 C N -0.470 118.829 119.300 -0.002 0.000 2.629 609 C HA -0.111 4.426 4.460 0.129 0.000 0.410 609 C C -0.061 174.943 174.990 0.023 0.000 1.339 609 C CA 1.598 60.664 59.018 0.080 0.000 1.810 609 C CB 0.998 28.828 27.740 0.151 0.000 2.549 609 C HN -0.244 7.853 8.230 0.008 0.138 0.589 610 N N 3.501 122.131 118.700 -0.116 0.000 2.182 610 N HA -0.292 4.236 4.740 -0.354 0.000 0.192 610 N C -0.371 175.022 175.510 -0.194 0.000 1.007 610 N CA 2.881 55.595 53.050 -0.560 0.000 0.873 610 N CB -0.043 37.283 38.487 -1.935 0.000 0.998 610 N HN 0.385 8.787 8.380 0.037 0.000 0.436 611 C N -0.227 119.148 119.300 0.125 0.000 2.358 611 C HA 0.107 4.795 4.460 0.379 0.000 0.342 611 C C -1.548 173.578 174.990 0.226 0.000 1.234 611 C CA -1.646 57.582 59.018 0.351 0.000 1.969 611 C CB 1.903 29.954 27.740 0.518 0.000 2.346 611 C HN 0.378 8.519 8.230 0.102 0.149 0.525 612 K N 8.077 128.586 120.400 0.181 0.000 2.404 612 K HA 0.358 4.895 4.320 0.146 -0.129 0.257 612 K C -1.403 175.293 176.600 0.160 0.000 1.026 612 K CA -1.132 55.242 56.287 0.144 0.000 0.951 612 K CB 0.855 33.414 32.500 0.098 0.000 1.203 612 K HN 0.212 8.564 8.250 0.169 0.000 0.446 613 I N 5.265 125.958 120.570 0.205 0.000 2.503 613 I HA 0.152 4.447 4.170 0.208 0.000 0.282 613 I C -1.790 174.441 176.117 0.189 0.000 1.059 613 I CA -1.714 59.731 61.300 0.242 0.000 1.081 613 I CB 1.846 40.100 38.000 0.424 0.000 1.210 613 I HN 0.922 9.143 8.210 0.201 0.110 0.450 614 E N 5.106 125.399 120.200 0.156 0.000 2.073 614 E HA 0.089 4.504 4.350 0.108 0.000 0.269 614 E C -1.631 175.054 176.600 0.141 0.000 0.917 614 E CA -1.365 55.109 56.400 0.123 0.000 0.757 614 E CB 0.817 30.575 29.700 0.097 0.000 1.111 614 E HN 0.117 8.569 8.360 0.153 0.000 0.410 615 D N 4.298 124.759 120.400 0.103 0.000 2.469 615 D HA 0.121 4.876 4.640 0.191 0.000 0.251 615 D C 0.207 176.469 176.300 -0.063 0.000 1.173 615 D CA -1.999 52.048 54.000 0.078 0.000 0.882 615 D CB 1.780 42.626 40.800 0.076 0.000 1.129 615 D HN -0.048 8.364 8.370 0.069 0.000 0.549 616 N N 5.453 124.131 118.700 -0.038 0.000 2.187 616 N HA -0.473 4.255 4.740 -0.019 0.000 0.194 616 N C 1.140 176.578 175.510 -0.119 0.000 1.002 616 N CA 3.450 56.467 53.050 -0.055 0.000 0.882 616 N CB 0.095 38.566 38.487 -0.025 0.000 1.003 616 N HN 0.474 8.875 8.380 0.034 0.000 0.443 617 R N -1.791 118.550 120.500 -0.265 0.000 2.075 617 R HA -0.147 4.088 4.340 -0.175 0.000 0.232 617 R C 0.486 176.699 176.300 -0.145 0.000 1.126 617 R CA 1.010 56.954 56.100 -0.261 0.000 0.963 617 R CB 0.444 30.452 30.300 -0.487 0.000 0.858 617 R HN -0.460 7.826 8.270 -0.398 -0.254 0.435 618 L N -6.076 115.029 121.223 -0.197 0.000 2.421 618 L HA 0.211 4.593 4.340 0.069 0.000 0.263 618 L C -0.634 176.276 176.870 0.066 0.000 1.122 618 L CA -0.932 53.832 54.840 -0.127 0.000 0.804 618 L CB 0.287 41.925 42.059 -0.701 0.000 1.150 618 L HN -0.340 7.778 8.230 -0.259 -0.043 0.457 619 S N -0.749 115.090 115.700 0.232 0.000 2.600 619 S HA -0.019 4.496 4.470 0.076 0.000 0.265 619 S C 1.321 175.985 174.600 0.106 0.000 1.325 619 S CA -0.177 58.098 58.200 0.125 0.000 1.002 619 S CB 1.859 65.117 63.200 0.096 0.000 0.921 619 S HN -0.242 8.372 8.310 0.507 0.000 0.554 620 R N 1.031 121.567 120.500 0.060 0.000 2.170 620 R HA -0.230 4.198 4.340 0.060 -0.052 0.242 620 R C -0.981 175.362 176.300 0.072 0.000 1.145 620 R CA 2.828 58.960 56.100 0.052 0.000 0.984 620 R CB -0.346 29.965 30.300 0.017 0.000 0.869 620 R HN 0.495 8.790 8.270 0.042 0.000 0.455 621 V N -2.171 117.787 119.914 0.073 0.000 2.468 621 V HA 0.274 4.620 4.120 0.137 -0.144 0.256 621 V C -0.881 175.282 176.094 0.115 0.000 0.998 621 V CA -1.502 60.855 62.300 0.095 0.000 1.114 621 V CB -0.512 31.319 31.823 0.014 0.000 1.378 621 V HN -0.431 7.754 8.190 0.060 0.042 0.573 622 H N 4.690 123.782 119.070 0.036 0.000 2.357 622 H HA -0.320 4.181 4.556 -0.093 0.000 0.296 622 H C -0.993 174.231 175.328 -0.173 0.000 1.108 622 H CA 4.169 60.190 56.048 -0.045 0.000 1.273 622 H CB 0.534 30.322 29.762 0.044 0.000 1.367 622 H HN -0.161 8.277 8.280 0.264 0.000 0.498 623 C N -9.188 110.155 119.300 0.072 0.000 3.292 623 C HA 0.366 4.778 4.460 -0.115 -0.020 0.338 623 C C -2.321 172.804 174.990 0.225 0.000 1.323 623 C CA -2.167 56.828 59.018 -0.038 0.000 1.232 623 C CB 3.222 30.854 27.740 -0.181 0.000 1.517 623 C HN -0.632 7.738 8.230 0.242 0.006 0.470 624 F N -3.679 116.243 119.950 -0.047 0.000 2.601 624 F HA 0.696 5.383 4.527 0.171 -0.058 0.309 624 F C -2.603 173.205 175.800 0.013 0.000 1.089 624 F CA -2.271 55.773 58.000 0.073 0.000 0.940 624 F CB 2.977 42.079 39.000 0.171 0.000 1.273 624 F HN 1.023 8.917 8.300 -0.491 0.111 0.450 625 I N 0.571 121.268 120.570 0.210 0.000 2.359 625 I HA 0.436 4.779 4.170 0.074 -0.129 0.294 625 I C -2.136 174.190 176.117 0.349 0.000 0.987 625 I CA -0.546 60.880 61.300 0.210 0.000 1.225 625 I CB 1.989 40.161 38.000 0.287 0.000 1.366 625 I HN 0.888 9.318 8.210 0.366 0.000 0.466 626 F N 8.908 128.973 119.950 0.191 0.000 2.507 626 F HA 0.589 5.247 4.527 0.217 0.000 0.325 626 F C -2.766 173.216 175.800 0.304 0.000 1.116 626 F CA -3.082 55.064 58.000 0.244 0.000 0.930 626 F CB 4.069 43.222 39.000 0.256 0.000 1.146 626 F HN 1.314 9.713 8.300 0.352 0.112 0.447 627 K N 8.275 128.437 120.400 -0.397 0.000 2.156 627 K HA 0.460 4.748 4.320 -0.304 -0.152 0.271 627 K C -1.124 174.972 176.600 -0.840 0.000 0.995 627 K CA -1.117 54.901 56.287 -0.450 0.000 0.890 627 K CB 2.084 34.474 32.500 -0.184 0.000 1.073 627 K HN 0.546 9.118 8.250 -0.017 -0.332 0.454 628 K N 3.556 123.706 120.400 -0.416 0.000 2.482 628 K HA 0.357 4.558 4.320 -0.199 0.000 0.257 628 K C -2.632 173.972 176.600 0.007 0.000 0.969 628 K CA -1.933 54.246 56.287 -0.181 0.000 0.842 628 K CB 4.108 36.596 32.500 -0.019 0.000 1.359 628 K HN 1.049 9.060 8.250 -0.213 0.111 0.441 629 R N 3.636 124.163 120.500 0.046 0.000 2.288 629 R HA 0.125 4.727 4.340 0.016 -0.253 0.330 629 R C -0.899 175.448 176.300 0.078 0.000 1.069 629 R CA 0.025 56.153 56.100 0.046 0.000 0.941 629 R CB -1.466 28.863 30.300 0.047 0.000 0.998 629 R HN 0.386 8.696 8.270 0.066 0.000 0.452 630 H N 7.950 126.976 119.070 -0.073 0.000 2.848 630 H HA -0.028 4.517 4.556 -0.018 0.000 0.317 630 H C -1.800 173.500 175.328 -0.047 0.000 1.046 630 H CA 0.502 56.483 56.048 -0.112 0.000 1.470 630 H CB 1.431 30.942 29.762 -0.418 0.000 1.483 630 H HN 0.432 8.646 8.280 0.062 0.103 0.548 631 A N 4.262 127.097 122.820 0.025 0.000 2.568 631 A HA 0.437 4.866 4.320 0.183 0.000 0.291 631 A C -2.525 175.077 177.584 0.030 0.000 1.159 631 A CA -0.956 51.135 52.037 0.090 0.000 0.679 631 A CB 3.058 22.090 19.000 0.053 0.000 1.285 631 A HN 0.236 8.268 8.150 -0.197 0.000 0.428 632 V N -1.654 118.295 119.914 0.058 0.000 3.278 632 V HA 0.158 4.289 4.120 0.018 0.000 0.288 632 V C -0.161 175.960 176.094 0.045 0.000 1.514 632 V CA -0.623 61.704 62.300 0.045 0.000 1.051 632 V CB 1.889 33.758 31.823 0.076 0.000 1.163 632 V HN 0.609 8.841 8.190 0.069 0.000 0.458 633 G N 2.209 111.031 108.800 0.037 0.000 2.800 633 G HA2 -0.066 3.911 3.960 0.029 0.000 0.190 633 G HA3 -0.066 3.913 3.960 0.032 0.000 0.190 633 G C -0.753 174.172 174.900 0.042 0.000 1.468 633 G CA 0.758 45.879 45.100 0.035 0.000 0.840 633 G HN 0.051 8.360 8.290 0.033 0.000 0.588 634 K N -0.178 120.248 120.400 0.044 0.000 2.177 634 K HA 0.092 4.437 4.320 0.043 0.000 0.238 634 K C -0.338 176.297 176.600 0.059 0.000 1.015 634 K CA -0.087 56.228 56.287 0.047 0.000 0.922 634 K CB 0.983 33.509 32.500 0.043 0.000 1.127 634 K HN -0.234 8.042 8.250 0.043 0.000 0.469 635 S N 0.124 115.859 115.700 0.058 0.000 2.562 635 S HA 0.076 4.593 4.470 0.078 0.000 0.246 635 S C -1.123 173.521 174.600 0.073 0.000 1.056 635 S CA -0.411 57.829 58.200 0.067 0.000 1.042 635 S CB 0.529 63.762 63.200 0.055 0.000 0.822 635 S HN 0.133 8.472 8.310 0.048 0.000 0.465 636 M N 2.643 122.293 119.600 0.082 0.000 2.268 636 M HA -0.129 4.388 4.480 0.061 0.000 0.349 636 M C -0.003 176.415 176.300 0.197 0.000 1.485 636 M CA 0.713 56.073 55.300 0.100 0.000 1.094 636 M CB -0.881 31.778 32.600 0.099 0.000 1.843 636 M HN -0.451 7.803 8.290 0.076 0.081 0.460 637 Y N 1.406 121.719 120.300 0.022 0.000 2.734 637 Y HA -0.498 4.063 4.550 0.018 0.000 0.481 637 Y C -0.548 175.367 175.900 0.025 0.000 1.145 637 Y CA 2.605 60.718 58.100 0.021 0.000 2.851 637 Y CB -1.016 37.457 38.460 0.022 0.000 1.011 637 Y HN 0.483 8.785 8.280 0.037 0.000 0.572 638 E N 1.431 121.781 120.200 0.250 0.000 2.354 638 E HA 0.116 4.562 4.350 0.160 0.000 0.269 638 E C -1.165 175.504 176.600 0.115 0.000 1.036 638 E CA 0.167 56.660 56.400 0.156 0.000 0.876 638 E CB 0.947 30.718 29.700 0.118 0.000 1.009 638 E HN -0.144 8.297 8.360 0.247 0.067 0.416 639 S N 2.730 118.487 115.700 0.095 0.000 2.474 639 S HA 0.333 4.844 4.470 0.068 0.000 0.320 639 S C -1.085 173.560 174.600 0.075 0.000 1.067 639 S CA -3.832 54.411 58.200 0.071 0.000 1.127 639 S CB 0.509 63.740 63.200 0.051 0.000 0.971 639 S HN 0.134 8.502 8.310 0.095 0.000 0.472 640 P HA 0.157 4.651 4.420 0.125 0.000 0.323 640 P C -1.304 176.041 177.300 0.075 0.000 1.309 640 P CA -0.745 62.418 63.100 0.106 0.000 0.739 640 P CB 0.744 32.523 31.700 0.132 0.000 1.454 641 A N -2.781 120.087 122.820 0.080 0.000 2.911 641 A HA 0.087 4.434 4.320 0.044 0.000 0.304 641 A C -0.288 177.336 177.584 0.067 0.000 1.144 641 A CA -0.900 51.174 52.037 0.062 0.000 0.988 641 A CB 0.088 19.135 19.000 0.079 0.000 1.141 641 A HN 0.094 8.305 8.150 0.103 0.000 0.552 642 Q N -2.119 117.723 119.800 0.070 0.000 1.914 642 Q HA -0.504 3.872 4.340 0.060 0.000 0.217 642 Q C -0.412 175.635 176.000 0.078 0.000 2.819 642 Q CA 2.763 58.604 55.803 0.063 0.000 0.438 642 Q CB -0.689 28.076 28.738 0.044 0.000 0.787 642 Q HN 0.264 8.512 8.270 0.072 0.066 0.466 643 G N -3.567 105.276 108.800 0.072 0.000 3.919 643 G HA2 0.147 4.402 3.960 0.107 0.000 0.284 643 G HA3 0.147 4.145 3.960 0.062 0.000 0.284 643 G C -1.737 173.200 174.900 0.062 0.000 2.841 643 G CA 0.194 45.340 45.100 0.077 0.000 0.605 643 G HN -0.364 7.945 8.290 0.061 0.018 0.337 644 L N 0.364 121.627 121.223 0.067 0.000 2.970 644 L HA 0.385 4.747 4.340 0.035 0.000 0.214 644 L C -1.096 175.786 176.870 0.019 0.000 1.317 644 L CA -1.598 53.271 54.840 0.048 0.000 1.187 644 L CB 1.832 43.948 42.059 0.095 0.000 2.155 644 L HN -0.546 7.733 8.230 0.081 0.000 0.554 645 D N -2.737 117.655 120.400 -0.013 0.000 2.457 645 D HA 0.439 5.258 4.640 -0.054 -0.211 0.240 645 D C -1.490 174.718 176.300 -0.154 0.000 1.041 645 D CA -0.584 53.369 54.000 -0.078 0.000 0.861 645 D CB 3.375 44.107 40.800 -0.113 0.000 1.394 645 D HN -0.257 8.125 8.370 0.021 0.000 0.473 646 D N -0.541 119.716 120.400 -0.239 0.000 2.523 646 D HA 0.464 4.967 4.640 -0.228 0.000 0.236 646 D C -1.663 174.399 176.300 -0.395 0.000 1.094 646 D CA -1.246 52.523 54.000 -0.386 0.000 0.942 646 D CB 5.299 45.690 40.800 -0.681 0.000 1.447 646 D HN 0.999 9.144 8.370 -0.167 0.125 0.479 647 I N -4.738 115.625 120.570 -0.344 0.000 2.339 647 I HA 0.269 4.345 4.170 -0.157 0.000 0.290 647 I C -1.659 174.259 176.117 -0.331 0.000 0.994 647 I CA -0.996 60.189 61.300 -0.192 0.000 1.191 647 I CB 0.484 38.569 38.000 0.142 0.000 1.343 647 I HN 0.321 8.370 8.210 -0.270 0.000 0.458 648 W N 6.062 127.349 121.300 -0.023 0.000 2.429 648 W HA 0.528 5.440 4.660 0.097 -0.193 0.314 648 W C -1.022 175.579 176.519 0.136 0.000 1.062 648 W CA -2.240 55.144 57.345 0.066 0.000 1.211 648 W CB 2.024 31.517 29.460 0.056 0.000 1.305 648 W HN 1.213 9.318 8.180 0.079 0.122 0.476 649 Y N 4.645 125.103 120.300 0.262 0.000 2.383 649 Y HA 0.098 4.720 4.550 0.120 0.000 0.344 649 Y C -1.843 174.110 175.900 0.088 0.000 0.986 649 Y CA -0.189 58.005 58.100 0.158 0.000 1.175 649 Y CB 0.758 39.312 38.460 0.156 0.000 1.152 649 Y HN 1.041 9.518 8.280 0.514 0.111 0.511 650 C N 9.609 128.503 119.300 -0.676 0.000 2.295 650 C HA 0.626 5.110 4.460 -0.405 -0.267 0.331 650 C C -1.597 172.827 174.990 -0.943 0.000 1.280 650 C CA -1.538 56.986 59.018 -0.822 0.000 1.746 650 C CB 1.915 28.822 27.740 -1.388 0.000 2.328 650 C HN 1.153 8.866 8.230 -0.677 0.110 0.521 651 H N 5.733 124.461 119.070 -0.570 0.000 2.481 651 H HA 0.302 4.602 4.556 -0.426 0.000 0.333 651 H C -0.463 174.757 175.328 -0.180 0.000 1.066 651 H CA -0.845 54.989 56.048 -0.356 0.000 1.209 651 H CB 2.391 32.072 29.762 -0.136 0.000 1.445 651 H HN 0.674 8.828 8.280 -0.211 0.000 0.488 652 T N 3.958 118.210 114.554 -0.503 0.000 3.043 652 T HA 0.240 4.531 4.350 -0.098 0.000 0.272 652 T C 0.047 174.520 174.700 -0.379 0.000 0.990 652 T CA -1.042 60.915 62.100 -0.239 0.000 0.897 652 T CB 1.190 70.063 68.868 0.008 0.000 1.111 652 T HN 0.076 7.896 8.240 -0.701 0.000 0.529 653 G N 1.947 110.160 108.800 -0.978 0.000 2.432 653 G HA2 0.066 3.847 3.960 -0.298 0.000 0.257 653 G HA3 0.066 3.282 3.960 -1.265 -0.016 0.257 653 G C 0.467 175.307 174.900 -0.100 0.000 1.238 653 G CA -0.363 44.350 45.100 -0.645 0.000 0.838 653 G HN -0.220 6.866 8.290 -2.007 0.000 0.547 654 T N 3.418 117.982 114.554 0.017 0.000 3.055 654 T HA -0.198 4.187 4.350 0.059 0.000 0.265 654 T C 0.880 175.653 174.700 0.121 0.000 1.111 654 T CA 2.040 64.182 62.100 0.070 0.000 1.118 654 T CB 0.041 68.937 68.868 0.047 0.000 0.909 654 T HN 0.211 8.462 8.240 0.019 0.000 0.501 655 N N -0.525 118.303 118.700 0.212 0.000 2.461 655 N HA -0.003 4.826 4.740 0.149 0.000 0.188 655 N C -0.408 175.242 175.510 0.234 0.000 1.134 655 N CA -0.100 53.095 53.050 0.242 0.000 0.878 655 N CB 0.249 38.930 38.487 0.324 0.000 0.972 655 N HN -0.358 8.134 8.380 0.251 0.039 0.456 656 V N -1.707 118.316 119.914 0.182 0.000 3.688 656 V HA -0.482 3.390 4.120 -0.593 -0.108 0.524 656 V C -2.055 173.898 176.094 -0.234 0.000 0.682 656 V CA 1.075 63.236 62.300 -0.232 0.000 2.081 656 V CB 0.558 32.221 31.823 -0.267 0.000 2.490 656 V HN -0.681 7.598 8.190 0.295 0.088 0.515 657 S N 5.182 120.439 115.700 -0.738 0.000 2.722 657 S HA 0.498 5.191 4.470 0.311 -0.037 0.292 657 S C -1.571 172.868 174.600 -0.269 0.000 1.135 657 S CA -1.290 56.858 58.200 -0.087 0.000 1.003 657 S CB 2.842 66.208 63.200 0.277 0.000 1.067 657 S HN 0.428 7.683 8.310 -1.760 0.000 0.546 658 Y N -2.628 117.691 120.300 0.032 0.000 2.326 658 Y HA 0.354 5.038 4.550 0.012 -0.127 0.329 658 Y C -1.218 174.673 175.900 -0.016 0.000 0.973 658 Y CA -1.234 56.881 58.100 0.025 0.000 1.162 658 Y CB 2.816 41.327 38.460 0.086 0.000 1.147 658 Y HN 1.091 9.461 8.280 0.368 0.131 0.456 659 L N 5.042 126.334 121.223 0.115 0.000 2.272 659 L HA 0.362 4.679 4.340 -0.038 0.000 0.284 659 L C -0.301 176.662 176.870 0.156 0.000 1.045 659 L CA -1.969 52.923 54.840 0.087 0.000 0.842 659 L CB -0.635 41.557 42.059 0.222 0.000 1.224 659 L HN 0.207 8.499 8.230 0.103 0.000 0.430 660 N N 7.717 126.457 118.700 0.067 0.000 3.797 660 N HA -0.451 4.295 4.740 0.011 0.000 0.211 660 N C -0.347 175.217 175.510 0.090 0.000 0.241 660 N CA 3.739 56.821 53.050 0.053 0.000 2.596 660 N CB -1.131 37.379 38.487 0.039 0.000 1.344 660 N HN 0.497 8.891 8.380 0.022 0.000 0.365 661 N N -0.279 118.507 118.700 0.144 0.000 2.116 661 N HA 0.135 4.955 4.740 0.132 0.000 0.230 661 N C -1.716 173.887 175.510 0.155 0.000 1.326 661 N CA 0.228 53.361 53.050 0.138 0.000 0.867 661 N CB 2.432 40.978 38.487 0.099 0.000 1.174 661 N HN 0.211 8.687 8.380 0.192 0.019 0.506 662 N N 0.727 119.535 118.700 0.180 0.000 2.405 662 N HA 0.190 4.937 4.740 0.011 0.000 0.299 662 N C -1.506 173.980 175.510 -0.039 0.000 1.075 662 N CA -0.296 52.773 53.050 0.032 0.000 0.884 662 N CB 1.690 40.087 38.487 -0.149 0.000 1.194 662 N HN 0.232 8.646 8.380 0.250 0.116 0.491 663 R N 2.194 122.616 120.500 -0.129 0.000 2.543 663 R HA -0.098 4.000 4.340 -0.402 0.000 0.277 663 R C -0.685 175.425 176.300 -0.316 0.000 1.074 663 R CA 0.927 56.865 56.100 -0.271 0.000 1.076 663 R CB 0.749 30.921 30.300 -0.213 0.000 0.993 663 R HN 0.437 8.639 8.270 -0.114 0.000 0.459 664 M N 5.656 124.995 119.600 -0.434 0.000 1.987 664 M HA 0.335 4.683 4.480 -0.221 0.000 0.298 664 M C -1.427 174.554 176.300 -0.532 0.000 0.892 664 M CA -1.198 53.894 55.300 -0.348 0.000 0.885 664 M CB 0.255 32.747 32.600 -0.180 0.000 1.469 664 M HN 0.218 8.106 8.290 -0.671 0.000 0.389 665 I N -1.482 118.910 120.570 -0.296 0.000 2.834 665 I HA 0.223 4.238 4.170 -0.260 0.000 0.305 665 I C -0.474 175.663 176.117 0.033 0.000 1.008 665 I CA -1.650 59.539 61.300 -0.185 0.000 1.273 665 I CB 1.803 39.736 38.000 -0.111 0.000 1.432 665 I HN 0.045 8.124 8.210 -0.217 0.000 0.557 666 Q N 4.740 124.623 119.800 0.139 0.000 2.282 666 Q HA -0.494 4.149 4.340 0.289 -0.129 0.276 666 Q C 0.512 176.549 176.000 0.062 0.000 1.198 666 Q CA 1.617 57.515 55.803 0.159 0.000 0.943 666 Q CB -0.753 28.023 28.738 0.063 0.000 1.275 666 Q HN 0.327 8.641 8.270 0.073 0.000 0.424 667 G N 6.805 115.639 108.800 0.056 0.000 2.186 667 G HA2 -0.297 3.673 3.960 0.016 0.000 0.130 667 G HA3 -0.297 3.668 3.960 0.009 0.000 0.130 667 G C -1.688 173.211 174.900 -0.001 0.000 1.031 667 G CA -0.307 44.803 45.100 0.016 0.000 0.697 667 G HN 1.083 9.312 8.290 0.087 0.113 0.494 668 T N -3.892 110.665 114.554 0.006 0.000 2.916 668 T HA 0.618 5.047 4.350 -0.019 -0.090 0.292 668 T C -2.208 172.507 174.700 0.024 0.000 1.064 668 T CA -1.910 60.188 62.100 -0.003 0.000 1.011 668 T CB 3.669 72.520 68.868 -0.028 0.000 1.152 668 T HN -0.694 7.567 8.240 0.035 0.000 0.510 669 K N 0.725 121.167 120.400 0.071 0.000 2.469 669 K HA 1.052 5.738 4.320 0.193 -0.250 0.254 669 K C -2.515 174.332 176.600 0.411 0.000 0.939 669 K CA -1.850 54.557 56.287 0.200 0.000 0.812 669 K CB 4.600 37.168 32.500 0.114 0.000 1.301 669 K HN 1.040 9.197 8.250 0.037 0.115 0.433 670 F N 2.394 122.582 119.950 0.396 0.000 2.608 670 F HA 0.241 4.973 4.527 0.341 0.000 0.309 670 F C -2.347 173.639 175.800 0.311 0.000 1.103 670 F CA -2.879 55.331 58.000 0.350 0.000 0.954 670 F CB 4.241 43.377 39.000 0.227 0.000 1.267 670 F HN 0.004 8.696 8.300 0.653 0.000 0.444 671 L N 3.847 125.173 121.223 0.171 0.000 2.455 671 L HA 0.066 3.978 4.340 -0.714 0.000 0.272 671 L C -1.110 175.516 176.870 -0.407 0.000 1.174 671 L CA -0.068 54.538 54.840 -0.389 0.000 0.869 671 L CB 0.112 41.941 42.059 -0.384 0.000 1.130 671 L HN 0.620 9.147 8.230 0.495 0.000 0.474 672 L N 6.272 127.308 121.223 -0.311 0.000 2.277 672 L HA 0.330 4.792 4.340 -0.241 -0.266 0.284 672 L C -0.867 175.924 176.870 -0.132 0.000 1.028 672 L CA -1.284 53.441 54.840 -0.192 0.000 0.835 672 L CB -0.107 41.911 42.059 -0.069 0.000 1.215 672 L HN 0.697 8.684 8.230 -0.405 0.000 0.425 673 Q N 4.698 124.411 119.800 -0.144 0.000 2.257 673 Q HA 0.066 4.341 4.340 -0.028 0.048 0.255 673 Q C -0.974 174.974 176.000 -0.087 0.000 0.920 673 Q CA -1.316 54.436 55.803 -0.085 0.000 0.927 673 Q CB 1.333 30.010 28.738 -0.101 0.000 1.229 673 Q HN -0.448 7.887 8.270 -0.204 -0.188 0.433 674 D N 3.662 124.021 120.400 -0.069 0.000 2.772 674 D HA -0.372 4.214 4.640 -0.091 0.000 0.227 674 D C 0.638 176.886 176.300 -0.087 0.000 1.114 674 D CA 1.680 55.632 54.000 -0.081 0.000 0.832 674 D CB 0.052 40.807 40.800 -0.075 0.000 1.154 674 D HN 0.286 8.534 8.370 -0.052 0.090 0.514 675 G N 5.503 114.249 108.800 -0.090 0.000 2.207 675 G HA2 -0.429 3.716 3.960 -0.074 0.000 0.216 675 G HA3 -0.429 3.487 3.960 -0.073 0.000 0.216 675 G C -1.525 173.327 174.900 -0.080 0.000 1.053 675 G CA -0.271 44.782 45.100 -0.078 0.000 0.764 675 G HN 0.313 8.454 8.290 -0.101 0.088 0.495 676 D N 0.626 120.972 120.400 -0.089 0.000 2.274 676 D HA 0.153 4.730 4.640 -0.105 0.000 0.239 676 D C -1.198 175.058 176.300 -0.074 0.000 1.104 676 D CA -0.739 53.200 54.000 -0.101 0.000 0.840 676 D CB 1.266 41.985 40.800 -0.136 0.000 1.100 676 D HN -0.531 7.783 8.370 -0.093 0.000 0.477 677 E N 6.729 126.890 120.200 -0.065 0.000 2.081 677 E HA 0.666 5.227 4.350 -0.010 -0.217 0.281 677 E C -0.696 175.869 176.600 -0.058 0.000 0.986 677 E CA -1.003 55.374 56.400 -0.038 0.000 0.796 677 E CB 1.046 30.727 29.700 -0.031 0.000 1.085 677 E HN -0.265 8.230 8.360 -0.071 -0.178 0.398 678 I N -0.061 120.469 120.570 -0.068 0.000 2.441 678 I HA 0.596 4.794 4.170 -0.131 -0.107 0.295 678 I C -1.578 174.483 176.117 -0.093 0.000 0.994 678 I CA -2.007 59.208 61.300 -0.142 0.000 1.144 678 I CB 2.387 40.186 38.000 -0.334 0.000 1.314 678 I HN 0.875 9.075 8.210 -0.016 0.000 0.445 679 K N 6.129 126.518 120.400 -0.018 0.000 2.263 679 K HA 0.344 4.818 4.320 -0.025 -0.169 0.272 679 K C -0.178 176.505 176.600 0.139 0.000 1.033 679 K CA -0.864 55.453 56.287 0.049 0.000 0.884 679 K CB 1.697 34.268 32.500 0.119 0.000 1.107 679 K HN 1.004 9.131 8.250 0.011 0.129 0.460 680 I N 5.768 126.362 120.570 0.041 0.000 2.480 680 I HA -0.179 4.226 4.170 0.392 0.000 0.251 680 I C -1.190 175.078 176.117 0.251 0.000 1.124 680 I CA 2.400 63.801 61.300 0.168 0.000 1.444 680 I CB 1.587 39.523 38.000 -0.108 0.000 1.098 680 I HN 0.093 8.237 8.210 -0.109 0.000 0.428 681 I N -5.108 115.580 120.570 0.197 0.000 2.710 681 I HA 0.148 4.505 4.170 0.312 0.000 0.290 681 I C -2.695 173.636 176.117 0.356 0.000 1.318 681 I CA -0.436 61.006 61.300 0.237 0.000 1.045 681 I CB 3.812 41.830 38.000 0.029 0.000 1.307 681 I HN -0.954 7.349 8.210 0.155 0.000 0.424 682 W N 8.907 130.269 121.300 0.103 0.000 2.830 682 W HA 0.617 5.508 4.660 0.098 -0.172 0.335 682 W C -2.616 173.931 176.519 0.047 0.000 1.043 682 W CA -2.227 55.145 57.345 0.045 0.000 1.239 682 W CB 2.104 31.497 29.460 -0.112 0.000 1.378 682 W HN 0.069 8.460 8.180 0.352 0.000 0.456 683 D N 8.223 128.769 120.400 0.243 0.000 2.549 683 D HA 0.296 4.787 4.640 -0.247 0.000 0.251 683 D C -0.686 175.607 176.300 -0.011 0.000 1.153 683 D CA -1.797 52.185 54.000 -0.030 0.000 0.861 683 D CB 2.993 43.858 40.800 0.108 0.000 1.207 683 D HN 0.367 8.987 8.370 0.590 0.103 0.543 684 K N 3.788 124.039 120.400 -0.248 0.000 2.025 684 K HA -0.262 4.150 4.320 0.153 0.000 0.207 684 K C 1.366 177.981 176.600 0.024 0.000 1.049 684 K CA 2.675 58.926 56.287 -0.060 0.000 0.933 684 K CB 0.065 32.457 32.500 -0.180 0.000 0.714 684 K HN 0.494 8.475 8.250 -0.448 0.000 0.438 685 N N -2.459 116.234 118.700 -0.013 0.000 2.207 685 N HA -0.042 4.710 4.740 0.021 0.000 0.182 685 N C 0.728 176.268 175.510 0.050 0.000 1.020 685 N CA 1.948 55.007 53.050 0.015 0.000 0.858 685 N CB 0.044 38.528 38.487 -0.005 0.000 0.991 685 N HN -0.116 8.227 8.380 -0.062 0.000 0.427 686 N N -2.470 116.273 118.700 0.071 0.000 2.463 686 N HA -0.104 4.695 4.740 0.097 0.000 0.181 686 N C -0.597 175.009 175.510 0.160 0.000 1.078 686 N CA 0.201 53.323 53.050 0.121 0.000 0.902 686 N CB 0.609 39.186 38.487 0.151 0.000 0.970 686 N HN -0.488 8.083 8.380 0.050 -0.161 0.451 687 K N -3.601 116.897 120.400 0.164 0.000 3.193 687 K HA -0.429 4.082 4.320 0.214 -0.062 0.294 687 K C -2.061 174.655 176.600 0.194 0.000 1.185 687 K CA 1.176 57.566 56.287 0.172 0.000 0.866 687 K CB -1.710 30.848 32.500 0.096 0.000 1.227 687 K HN -0.325 7.787 8.250 0.143 0.225 0.467 688 F N -0.234 119.789 119.950 0.122 0.000 2.434 688 F HA -0.055 4.526 4.527 0.089 0.000 0.358 688 F C -1.770 174.131 175.800 0.169 0.000 1.136 688 F CA -0.303 57.764 58.000 0.112 0.000 1.157 688 F CB 0.106 39.155 39.000 0.080 0.000 1.167 688 F HN -0.830 7.637 8.300 0.366 0.053 0.539 689 V N 9.307 129.370 119.914 0.248 0.000 2.531 689 V HA 0.724 5.279 4.120 0.364 -0.216 0.301 689 V C -2.199 173.981 176.094 0.142 0.000 1.034 689 V CA -2.333 60.102 62.300 0.225 0.000 0.865 689 V CB 3.246 35.095 31.823 0.044 0.000 0.995 689 V HN -0.068 8.114 8.190 -0.013 0.000 0.424 690 I N 8.035 128.718 120.570 0.189 0.000 2.603 690 I HA 0.615 4.866 4.170 0.136 0.000 0.300 690 I C -1.458 174.677 176.117 0.030 0.000 1.017 690 I CA -2.218 59.161 61.300 0.131 0.000 1.098 690 I CB 3.872 41.964 38.000 0.153 0.000 1.279 690 I HN 1.141 9.381 8.210 0.230 0.108 0.437 691 G N 2.492 111.323 108.800 0.053 0.000 2.715 691 G HA2 0.373 4.518 3.960 -0.090 0.000 0.297 691 G HA3 0.373 4.354 3.960 0.034 0.000 0.297 691 G C -1.906 173.188 174.900 0.324 0.000 1.386 691 G CA 0.474 45.596 45.100 0.037 0.000 1.157 691 G HN -0.231 8.172 8.290 0.188 0.000 0.585 692 F N 2.060 122.031 119.950 0.035 0.000 2.480 692 F HA 0.339 4.875 4.527 0.015 0.000 0.329 692 F C -1.826 173.963 175.800 -0.018 0.000 1.091 692 F CA -4.138 53.874 58.000 0.020 0.000 0.972 692 F CB 3.710 42.741 39.000 0.053 0.000 1.150 692 F HN 0.957 9.274 8.300 0.029 0.000 0.467 693 K N 3.014 123.504 120.400 0.151 0.000 2.263 693 K HA 0.247 4.693 4.320 0.030 -0.108 0.272 693 K C -0.732 175.867 176.600 -0.002 0.000 1.033 693 K CA -1.867 54.445 56.287 0.041 0.000 0.884 693 K CB 0.308 32.810 32.500 0.003 0.000 1.107 693 K HN 0.005 8.259 8.250 0.129 0.073 0.460 694 V N 9.713 129.611 119.914 -0.026 0.000 2.455 694 V HA 0.088 4.370 4.120 -0.090 -0.216 0.273 694 V C -1.504 174.522 176.094 -0.114 0.000 1.045 694 V CA 0.355 62.607 62.300 -0.079 0.000 0.976 694 V CB 0.963 32.736 31.823 -0.083 0.000 0.993 694 V HN 1.137 9.180 8.190 -0.023 0.134 0.475 695 E N 9.157 129.266 120.200 -0.151 0.000 2.279 695 E HA 0.313 4.590 4.350 -0.122 0.000 0.252 695 E C -1.639 174.841 176.600 -0.200 0.000 0.894 695 E CA -1.836 54.478 56.400 -0.144 0.000 0.785 695 E CB 2.498 32.132 29.700 -0.110 0.000 1.237 695 E HN 0.867 8.983 8.360 -0.174 0.139 0.418 696 I N 6.129 126.587 120.570 -0.188 0.000 2.406 696 I HA -0.113 4.009 4.170 -0.380 -0.180 0.293 696 I C 0.207 176.267 176.117 -0.094 0.000 1.101 696 I CA 1.006 62.189 61.300 -0.195 0.000 1.334 696 I CB -0.892 37.073 38.000 -0.057 0.000 1.421 696 I HN 0.260 8.548 8.210 -0.144 -0.165 0.513 697 N N 6.986 125.628 118.700 -0.097 0.000 2.220 697 N HA -0.049 4.663 4.740 -0.046 0.000 0.182 697 N C -0.234 175.282 175.510 0.009 0.000 1.023 697 N CA 2.156 55.179 53.050 -0.044 0.000 0.856 697 N CB 1.166 39.621 38.487 -0.054 0.000 0.997 697 N HN 0.094 8.376 8.380 -0.163 0.000 0.429 698 D N -1.621 118.818 120.400 0.066 0.000 2.248 698 D HA 0.231 4.906 4.640 0.060 0.000 0.246 698 D C -0.848 175.565 176.300 0.188 0.000 1.027 698 D CA -0.739 53.326 54.000 0.107 0.000 0.853 698 D CB 2.188 43.055 40.800 0.110 0.000 1.243 698 D HN -0.668 7.740 8.370 0.063 0.000 0.462 699 T N -1.225 113.387 114.554 0.097 0.000 2.947 699 T HA 0.218 4.645 4.350 0.128 0.000 0.337 699 T C -0.060 174.642 174.700 0.004 0.000 1.139 699 T CA -1.215 60.926 62.100 0.068 0.000 0.992 699 T CB 0.401 69.283 68.868 0.022 0.000 1.043 699 T HN 0.151 8.425 8.240 0.057 0.000 0.498 700 T N 7.748 122.268 114.554 -0.057 0.000 4.508 700 T HA -0.133 4.192 4.350 -0.042 0.000 0.232 700 T C 0.454 175.109 174.700 -0.075 0.000 1.027 700 T CA -1.060 60.989 62.100 -0.084 0.000 0.999 700 T CB -1.175 67.598 68.868 -0.158 0.000 1.402 700 T HN 0.682 8.861 8.240 -0.101 0.000 1.003 701 G N 3.577 112.355 108.800 -0.037 0.000 2.314 701 G HA2 -0.402 3.549 3.960 -0.015 0.000 0.292 701 G HA3 -0.402 3.546 3.960 -0.019 0.000 0.292 701 G C -1.159 173.739 174.900 -0.003 0.000 1.059 701 G CA 0.391 45.479 45.100 -0.021 0.000 0.982 701 G HN -0.074 8.130 8.290 -0.027 0.070 0.505 702 L N -1.045 120.182 121.223 0.007 0.000 2.305 702 L HA 0.019 4.556 4.340 0.141 -0.112 0.281 702 L C 1.556 178.497 176.870 0.118 0.000 1.085 702 L CA -0.871 54.034 54.840 0.108 0.000 0.813 702 L CB 0.852 42.971 42.059 0.100 0.000 1.157 702 L HN -0.525 7.697 8.230 -0.013 0.000 0.436 703 F N 2.066 121.929 119.950 -0.145 0.000 2.127 703 F HA -0.313 4.129 4.527 -0.142 0.000 0.299 703 F C -0.540 175.171 175.800 -0.149 0.000 1.068 703 F CA 1.725 59.615 58.000 -0.183 0.000 1.263 703 F CB -0.126 38.653 39.000 -0.367 0.000 1.016 703 F HN 0.292 8.942 8.300 0.583 0.000 0.491 704 N N -6.500 111.573 118.700 -1.045 0.000 2.425 704 N HA -0.036 4.435 4.740 -0.448 0.000 0.237 704 N C -0.535 174.571 175.510 -0.673 0.000 1.406 704 N CA -0.054 52.502 53.050 -0.822 0.000 1.198 704 N CB 0.150 38.118 38.487 -0.865 0.000 1.331 704 N HN -0.543 7.110 8.380 -1.160 0.031 0.550 705 E N 1.259 121.208 120.200 -0.417 0.000 4.609 705 E HA -0.408 3.953 4.350 0.017 0.000 0.178 705 E C -1.373 175.184 176.600 -0.072 0.000 1.274 705 E CA 1.821 58.142 56.400 -0.131 0.000 2.344 705 E CB -1.125 28.512 29.700 -0.106 0.000 1.833 705 E HN -0.342 7.700 8.360 -0.322 0.125 0.404 706 G N -0.400 108.243 108.800 -0.262 0.000 2.927 706 G HA2 -0.029 3.960 3.960 0.047 0.000 0.233 706 G HA3 -0.029 3.996 3.960 0.014 -0.056 0.233 706 G C -1.610 173.210 174.900 -0.133 0.000 3.757 706 G CA -0.394 44.652 45.100 -0.089 0.000 0.546 706 G HN 0.157 8.117 8.290 -0.403 0.088 0.384 707 L N -0.435 120.670 121.223 -0.195 0.000 2.616 707 L HA 0.150 4.421 4.340 -0.116 0.000 0.229 707 L C 0.539 177.363 176.870 -0.077 0.000 1.110 707 L CA -0.124 54.634 54.840 -0.137 0.000 0.884 707 L CB 0.569 42.529 42.059 -0.165 0.000 1.115 707 L HN -0.168 7.868 8.230 -0.323 0.000 0.481 708 G N -2.168 106.614 108.800 -0.030 0.000 2.919 708 G HA2 -0.324 3.640 3.960 0.008 0.000 0.225 708 G HA3 -0.324 3.691 3.960 -0.020 -0.068 0.225 708 G C -0.607 174.325 174.900 0.053 0.000 1.117 708 G CA -0.230 44.873 45.100 0.005 0.000 1.033 708 G HN -0.293 7.992 8.290 -0.009 0.000 0.532 709 M N -0.896 118.791 119.600 0.144 0.000 2.226 709 M HA -0.241 4.306 4.480 0.111 0.000 0.352 709 M C -0.200 176.174 176.300 0.123 0.000 1.226 709 M CA 0.527 55.929 55.300 0.171 0.000 0.943 709 M CB -0.034 32.764 32.600 0.330 0.000 1.805 709 M HN -0.483 7.947 8.290 0.234 0.000 0.465 710 L N 3.627 124.906 121.223 0.093 0.000 2.264 710 L HA -0.300 4.076 4.340 0.061 0.000 0.187 710 L C 1.853 178.776 176.870 0.088 0.000 1.080 710 L CA 1.555 56.440 54.840 0.074 0.000 0.886 710 L CB -0.328 41.765 42.059 0.056 0.000 1.271 710 L HN 0.403 8.683 8.230 0.084 0.000 0.552 711 Q N -4.923 114.916 119.800 0.065 0.000 3.147 711 Q HA -0.388 3.976 4.340 0.040 0.000 0.202 711 Q C -0.046 175.994 176.000 0.066 0.000 2.797 711 Q CA 2.314 58.154 55.803 0.062 0.000 0.245 711 Q CB -1.119 27.668 28.738 0.082 0.000 0.196 711 Q HN 0.443 8.742 8.270 0.048 0.000 0.449 712 E N 1.698 121.952 120.200 0.090 0.000 2.092 712 E HA 0.144 4.546 4.350 0.086 0.000 0.271 712 E C -1.163 175.503 176.600 0.110 0.000 0.919 712 E CA -1.001 55.461 56.400 0.103 0.000 0.760 712 E CB 0.553 30.334 29.700 0.134 0.000 1.106 712 E HN -0.147 8.209 8.360 0.104 0.066 0.408 713 Q N 4.771 124.629 119.800 0.097 0.000 2.402 713 Q HA -0.069 4.324 4.340 0.088 0.000 0.238 713 Q C -0.277 175.813 176.000 0.151 0.000 1.126 713 Q CA -0.765 55.097 55.803 0.098 0.000 0.904 713 Q CB -0.423 28.358 28.738 0.071 0.000 1.357 713 Q HN 0.208 8.527 8.270 0.082 0.000 0.491 714 R N 3.166 123.781 120.500 0.191 0.000 2.157 714 R HA -0.354 4.224 4.340 0.397 0.000 0.226 714 R C -1.720 174.855 176.300 0.459 0.000 0.809 714 R CA 0.726 57.051 56.100 0.375 0.000 0.700 714 R CB -1.964 28.513 30.300 0.295 0.000 1.926 714 R HN 0.116 8.467 8.270 0.135 0.000 0.542 715 V N -3.989 116.199 119.914 0.458 0.000 2.680 715 V HA 0.222 4.328 4.120 -0.022 0.000 0.309 715 V C -1.268 174.728 176.094 -0.163 0.000 1.052 715 V CA -2.980 59.375 62.300 0.093 0.000 0.908 715 V CB 2.562 34.438 31.823 0.088 0.000 1.001 715 V HN -0.362 8.172 8.190 0.574 0.000 0.431 716 V N 3.544 123.176 119.914 -0.471 0.000 2.455 716 V HA -0.156 3.608 4.120 -0.760 -0.100 0.273 716 V C -0.082 175.924 176.094 -0.146 0.000 1.045 716 V CA 0.288 62.282 62.300 -0.510 0.000 0.976 716 V CB 0.078 31.607 31.823 -0.491 0.000 0.993 716 V HN 0.032 8.001 8.190 -0.369 0.000 0.475 717 L N 9.038 130.253 121.223 -0.012 0.000 2.387 717 L HA 0.323 4.655 4.340 -0.014 0.000 0.266 717 L C -0.683 176.170 176.870 -0.027 0.000 1.059 717 L CA -0.760 54.083 54.840 0.005 0.000 0.801 717 L CB 2.150 44.230 42.059 0.035 0.000 1.223 717 L HN 0.751 8.927 8.230 0.065 0.094 0.456 718 K N -1.043 119.329 120.400 -0.047 0.000 2.123 718 K HA 0.257 4.553 4.320 -0.040 0.000 0.259 718 K C -0.228 176.336 176.600 -0.059 0.000 0.960 718 K CA -0.554 55.705 56.287 -0.047 0.000 0.872 718 K CB 1.231 33.704 32.500 -0.045 0.000 1.079 718 K HN 0.119 8.338 8.250 -0.052 0.000 0.440 719 Q N 4.591 124.363 119.800 -0.046 0.000 2.193 719 Q HA 0.178 4.474 4.340 -0.073 0.000 0.246 719 Q C -1.001 174.975 176.000 -0.040 0.000 0.959 719 Q CA -0.258 55.516 55.803 -0.048 0.000 0.904 719 Q CB 1.491 30.214 28.738 -0.025 0.000 1.238 719 Q HN -0.067 8.183 8.270 -0.034 0.000 0.469 720 T N -3.601 110.926 114.554 -0.045 0.000 2.762 720 T HA 0.216 4.546 4.350 -0.033 0.000 0.272 720 T C 0.370 175.051 174.700 -0.032 0.000 0.982 720 T CA -1.933 60.144 62.100 -0.039 0.000 1.013 720 T CB 1.889 70.728 68.868 -0.049 0.000 1.309 720 T HN -0.313 7.894 8.240 -0.055 0.000 0.572 721 A N -0.084 122.717 122.820 -0.032 0.000 2.032 721 A HA -0.308 3.997 4.320 -0.025 0.000 0.221 721 A C 2.274 179.834 177.584 -0.040 0.000 1.165 721 A CA 3.055 55.073 52.037 -0.031 0.000 0.645 721 A CB -0.853 18.129 19.000 -0.031 0.000 0.807 721 A HN 0.528 8.658 8.150 -0.033 0.000 0.453 722 E N -1.977 118.191 120.200 -0.053 0.000 2.077 722 E HA -0.303 4.005 4.350 -0.071 0.000 0.193 722 E C 2.356 178.900 176.600 -0.093 0.000 0.989 722 E CA 3.442 59.796 56.400 -0.078 0.000 0.800 722 E CB -0.550 29.095 29.700 -0.091 0.000 0.746 722 E HN 0.470 8.766 8.360 -0.052 0.032 0.452 723 E N -0.661 119.502 120.200 -0.062 0.000 2.028 723 E HA -0.324 3.998 4.350 -0.046 0.000 0.191 723 E C 1.816 178.466 176.600 0.082 0.000 0.988 723 E CA 2.545 58.953 56.400 0.014 0.000 0.799 723 E CB -0.066 29.665 29.700 0.052 0.000 0.755 723 E HN -0.307 7.921 8.360 -0.055 0.098 0.447 724 K N -1.414 119.012 120.400 0.044 0.000 2.160 724 K HA -0.344 4.014 4.320 0.065 0.000 0.206 724 K C 2.667 179.246 176.600 -0.035 0.000 1.047 724 K CA 3.132 59.433 56.287 0.023 0.000 0.930 724 K CB -0.130 32.370 32.500 0.001 0.000 0.720 724 K HN -0.508 7.754 8.250 0.020 0.000 0.450 725 D N -0.619 119.752 120.400 -0.047 0.000 2.144 725 D HA -0.189 4.409 4.640 -0.070 0.000 0.200 725 D C 2.062 178.308 176.300 -0.091 0.000 0.978 725 D CA 3.342 57.301 54.000 -0.068 0.000 0.833 725 D CB -0.166 40.597 40.800 -0.062 0.000 0.961 725 D HN -0.302 7.932 8.370 -0.040 0.113 0.470 726 L N -1.632 119.536 121.223 -0.092 0.000 2.042 726 L HA -0.365 3.943 4.340 -0.054 0.000 0.210 726 L C 1.782 178.567 176.870 -0.141 0.000 1.076 726 L CA 2.937 57.724 54.840 -0.089 0.000 0.749 726 L CB -0.039 41.958 42.059 -0.104 0.000 0.893 726 L HN -0.503 7.560 8.230 -0.075 0.122 0.432 727 V N -4.571 115.165 119.914 -0.297 0.000 2.809 727 V HA -0.366 3.274 4.120 -0.800 0.000 0.256 727 V C 2.399 178.267 176.094 -0.376 0.000 1.080 727 V CA 3.162 65.169 62.300 -0.488 0.000 1.102 727 V CB -0.536 31.053 31.823 -0.389 0.000 0.705 727 V HN -0.692 7.360 8.190 -0.229 0.000 0.475 728 K N 1.813 122.078 120.400 -0.224 0.000 2.097 728 K HA -0.243 3.976 4.320 -0.167 0.000 0.206 728 K C 1.063 177.553 176.600 -0.184 0.000 1.049 728 K CA 2.697 58.881 56.287 -0.171 0.000 0.933 728 K CB -0.250 32.183 32.500 -0.111 0.000 0.717 728 K HN -0.565 7.417 8.250 -0.179 0.160 0.442 729 K N -4.237 116.052 120.400 -0.184 0.000 2.418 729 K HA -0.079 4.166 4.320 -0.124 0.000 0.195 729 K C 0.543 177.000 176.600 -0.239 0.000 1.035 729 K CA 0.047 56.242 56.287 -0.153 0.000 1.003 729 K CB 0.196 32.648 32.500 -0.079 0.000 0.793 729 K HN -0.488 7.643 8.250 -0.174 0.014 0.494 730 L N 0.000 120.947 121.223 -0.461 0.000 2.949 730 L HA 0.000 3.897 4.340 -0.739 0.000 0.249 730 L CA 0.000 54.418 54.840 -0.703 0.000 0.813 730 L CB 0.000 41.357 42.059 -1.170 0.000 0.961 730 L HN 0.000 7.742 8.230 -0.488 0.196 0.502