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 1fhq_20_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 3.968 3.960 0.014 0.000 0.244 573 G C 0.000 174.914 174.900 0.023 0.000 0.946 573 G CA 0.000 45.111 45.100 0.019 0.000 0.502 574 N N 0.402 119.118 118.700 0.025 0.000 2.396 574 N HA -0.098 4.657 4.740 0.024 0.000 0.180 574 N C 0.877 176.410 175.510 0.039 0.000 1.028 574 N CA 0.214 53.280 53.050 0.027 0.000 0.893 574 N CB 0.285 38.785 38.487 0.021 0.000 0.967 574 N HN 0.076 8.470 8.380 0.024 0.000 0.440 575 G N -4.269 104.562 108.800 0.051 0.000 2.481 575 G HA2 -0.313 3.687 3.960 0.067 0.000 0.200 575 G HA3 -0.313 3.689 3.960 0.069 0.000 0.200 575 G C -1.665 173.296 174.900 0.101 0.000 1.012 575 G CA -0.267 44.876 45.100 0.070 0.000 0.676 575 G HN -0.314 7.970 8.290 0.049 0.036 0.488 576 R N 1.772 122.319 120.500 0.078 0.000 2.265 576 R HA 0.048 4.439 4.340 0.084 0.000 0.314 576 R C -0.989 175.371 176.300 0.100 0.000 1.053 576 R CA -0.023 56.116 56.100 0.065 0.000 0.931 576 R CB -0.165 30.137 30.300 0.003 0.000 1.024 576 R HN -0.545 7.698 8.270 0.055 0.060 0.457 577 F N 3.443 123.350 119.950 -0.070 0.000 2.531 577 F HA 0.263 4.949 4.527 -0.068 -0.199 0.273 577 F C -1.933 173.805 175.800 -0.103 0.000 0.960 577 F CA -0.611 57.342 58.000 -0.078 0.000 1.207 577 F CB 2.590 41.547 39.000 -0.071 0.000 1.012 577 F HN 0.214 8.613 8.300 0.165 0.000 0.738 578 L N -0.273 120.106 121.223 -1.406 0.000 2.346 578 L HA 0.519 4.371 4.340 -1.002 -0.113 0.274 578 L C -1.894 174.597 176.870 -0.631 0.000 1.007 578 L CA -1.644 52.419 54.840 -1.296 0.000 0.818 578 L CB 3.696 44.652 42.059 -1.838 0.000 1.284 578 L HN -0.184 7.465 8.230 -0.968 0.000 0.424 579 T N 6.790 121.082 114.554 -0.437 0.000 2.815 579 T HA 0.283 4.547 4.350 -0.291 -0.088 0.289 579 T C -1.440 173.125 174.700 -0.225 0.000 1.000 579 T CA -0.345 61.584 62.100 -0.286 0.000 0.958 579 T CB 0.748 69.496 68.868 -0.200 0.000 0.944 579 T HN 1.000 8.842 8.240 -0.431 0.139 0.442 580 L N 8.619 129.720 121.223 -0.203 0.000 2.259 580 L HA 0.289 4.751 4.340 -0.069 -0.164 0.288 580 L C -1.911 174.912 176.870 -0.078 0.000 1.051 580 L CA -1.013 53.766 54.840 -0.100 0.000 0.824 580 L CB 1.074 43.096 42.059 -0.063 0.000 1.206 580 L HN 1.460 9.432 8.230 -0.244 0.111 0.429 581 K N 3.007 123.396 120.400 -0.018 0.000 2.354 581 K HA 0.592 4.950 4.320 -0.069 -0.080 0.257 581 K C -2.009 174.637 176.600 0.076 0.000 1.062 581 K CA -3.671 52.605 56.287 -0.018 0.000 0.971 581 K CB -0.221 32.262 32.500 -0.028 0.000 1.305 581 K HN 0.631 8.765 8.250 -0.003 0.113 0.449 582 P HA -0.138 4.891 4.420 0.708 -0.184 0.254 582 P C -0.603 176.787 177.300 0.150 0.000 1.186 582 P CA -0.248 62.999 63.100 0.245 0.000 0.868 582 P CB -1.277 30.419 31.700 -0.006 0.000 0.856 583 L N 1.442 122.756 121.223 0.151 0.000 2.466 583 L HA 0.533 4.898 4.340 0.041 0.000 0.257 583 L C -0.351 176.549 176.870 0.050 0.000 1.189 583 L CA -2.057 52.822 54.840 0.064 0.000 0.813 583 L CB -1.345 40.734 42.059 0.033 0.000 1.118 583 L HN -0.770 7.583 8.230 0.205 0.000 0.471 584 P HA -0.172 4.253 4.420 0.008 0.000 0.218 584 P C -0.145 177.153 177.300 -0.003 0.000 1.146 584 P CA 2.271 65.374 63.100 0.005 0.000 0.813 584 P CB -0.015 31.681 31.700 -0.006 0.000 0.778 585 D N -5.430 114.964 120.400 -0.009 0.000 2.263 585 D HA -0.096 4.521 4.640 -0.038 0.000 0.208 585 D C -0.310 175.977 176.300 -0.021 0.000 0.971 585 D CA 1.647 55.629 54.000 -0.030 0.000 0.867 585 D CB -0.303 40.466 40.800 -0.052 0.000 0.929 585 D HN -0.045 8.276 8.370 -0.005 0.045 0.492 586 S N -2.067 113.644 115.700 0.018 0.000 2.617 586 S HA 0.146 4.852 4.470 0.031 -0.217 0.283 586 S C 1.009 175.625 174.600 0.027 0.000 1.189 586 S CA -1.292 56.937 58.200 0.049 0.000 1.036 586 S CB 2.510 65.796 63.200 0.142 0.000 1.014 586 S HN -0.401 7.761 8.310 0.034 0.169 0.522 587 I N -1.930 118.636 120.570 -0.008 0.000 2.657 587 I HA -0.225 3.895 4.170 -0.084 0.000 0.261 587 I C -0.970 175.147 176.117 -0.001 0.000 1.212 587 I CA 2.262 63.519 61.300 -0.071 0.000 1.453 587 I CB 0.338 38.190 38.000 -0.248 0.000 1.092 587 I HN 0.063 8.275 8.210 0.004 0.000 0.452 588 I N 0.607 121.218 120.570 0.070 0.000 2.404 588 I HA 0.179 4.375 4.170 0.044 0.000 0.293 588 I C -2.140 174.021 176.117 0.072 0.000 0.992 588 I CA -1.278 60.068 61.300 0.077 0.000 1.149 588 I CB 2.062 40.131 38.000 0.114 0.000 1.315 588 I HN -0.212 8.013 8.210 0.111 0.052 0.446 589 Q N 8.243 128.063 119.800 0.034 0.000 2.644 589 Q HA 0.397 5.035 4.340 0.041 -0.274 0.245 589 Q C -1.430 174.569 176.000 -0.002 0.000 1.064 589 Q CA -1.542 54.275 55.803 0.022 0.000 0.860 589 Q CB 0.437 29.182 28.738 0.012 0.000 1.145 589 Q HN 0.379 8.663 8.270 0.023 0.000 0.515 590 E N 1.365 121.551 120.200 -0.023 0.000 2.393 590 E HA 0.309 4.638 4.350 -0.034 0.000 0.265 590 E C -1.808 174.747 176.600 -0.075 0.000 0.941 590 E CA -2.103 54.266 56.400 -0.053 0.000 0.801 590 E CB 3.843 33.499 29.700 -0.074 0.000 1.313 590 E HN -0.214 8.136 8.360 -0.017 0.000 0.435 591 S N -0.630 115.025 115.700 -0.075 0.000 2.707 591 S HA 0.248 4.759 4.470 -0.096 -0.099 0.303 591 S C -0.999 173.550 174.600 -0.085 0.000 1.132 591 S CA -0.721 57.431 58.200 -0.081 0.000 1.046 591 S CB 1.241 64.406 63.200 -0.058 0.000 1.004 591 S HN 0.031 8.305 8.310 -0.060 0.000 0.483 592 L N 5.651 126.802 121.223 -0.119 0.000 2.329 592 L HA 0.373 4.700 4.340 -0.021 0.000 0.279 592 L C -1.416 175.365 176.870 -0.148 0.000 1.014 592 L CA -0.823 53.969 54.840 -0.081 0.000 0.814 592 L CB 2.328 44.348 42.059 -0.066 0.000 1.257 592 L HN 1.110 9.142 8.230 -0.151 0.108 0.424 593 E N 1.083 121.194 120.200 -0.148 0.000 2.199 593 E HA 0.339 4.581 4.350 -0.329 -0.089 0.265 593 E C -1.290 175.018 176.600 -0.487 0.000 0.882 593 E CA -1.278 54.959 56.400 -0.272 0.000 0.759 593 E CB 2.308 31.919 29.700 -0.149 0.000 1.148 593 E HN 0.112 8.454 8.360 -0.030 0.000 0.412 594 I N 3.984 124.115 120.570 -0.732 0.000 2.474 594 I HA 0.001 3.240 4.170 -1.553 0.000 0.287 594 I C -0.750 175.327 176.117 -0.066 0.000 1.048 594 I CA -0.197 60.612 61.300 -0.819 0.000 1.383 594 I CB 1.155 38.785 38.000 -0.616 0.000 1.412 594 I HN 0.490 8.229 8.210 -0.625 0.095 0.531 595 Q N 5.366 125.271 119.800 0.175 0.000 2.261 595 Q HA 0.186 4.757 4.340 0.224 -0.097 0.252 595 Q C 1.331 177.503 176.000 0.286 0.000 0.915 595 Q CA -1.352 54.602 55.803 0.251 0.000 0.915 595 Q CB 0.319 29.180 28.738 0.204 0.000 1.204 595 Q HN 0.327 8.752 8.270 0.260 0.000 0.421 596 Q N 6.239 126.177 119.800 0.230 0.000 2.268 596 Q HA -0.344 3.542 4.340 -0.757 0.000 0.210 596 Q C 1.025 176.950 176.000 -0.126 0.000 0.988 596 Q CA 3.060 58.760 55.803 -0.171 0.000 0.883 596 Q CB -0.578 28.101 28.738 -0.098 0.000 0.911 596 Q HN 0.607 8.961 8.270 0.282 0.085 0.430 597 G N -1.377 107.430 108.800 0.013 0.000 2.539 597 G HA2 -0.046 3.911 3.960 -0.005 0.000 0.215 597 G HA3 -0.046 3.942 3.960 0.047 0.000 0.215 597 G C -0.861 174.083 174.900 0.073 0.000 1.141 597 G CA -0.033 45.085 45.100 0.029 0.000 0.806 597 G HN -0.436 7.862 8.290 0.066 0.032 0.533 598 V N 2.564 122.564 119.914 0.142 0.000 2.405 598 V HA -0.146 4.074 4.120 0.166 0.000 0.264 598 V C -1.591 174.622 176.094 0.198 0.000 1.048 598 V CA 0.701 63.126 62.300 0.209 0.000 0.966 598 V CB -0.422 31.620 31.823 0.366 0.000 1.015 598 V HN -0.336 7.812 8.190 0.164 0.139 0.477 599 N N 8.040 126.824 118.700 0.140 0.000 2.478 599 N HA 0.164 4.994 4.740 0.151 0.000 0.291 599 N C -2.303 173.282 175.510 0.125 0.000 1.090 599 N CA -2.627 50.502 53.050 0.131 0.000 0.911 599 N CB 1.776 40.313 38.487 0.083 0.000 1.546 599 N HN -0.340 8.119 8.380 0.132 0.000 0.500 600 P HA 0.231 4.820 4.420 0.201 -0.049 0.283 600 P C -1.887 175.202 177.300 -0.351 0.000 1.271 600 P CA -1.132 61.952 63.100 -0.027 0.000 0.841 600 P CB 1.252 32.967 31.700 0.025 0.000 1.122 601 F N 1.410 121.263 119.950 -0.161 0.000 2.421 601 F HA 0.066 4.536 4.527 -0.095 0.000 0.358 601 F C -1.435 174.327 175.800 -0.063 0.000 1.115 601 F CA -0.767 57.183 58.000 -0.083 0.000 1.160 601 F CB 1.616 40.680 39.000 0.107 0.000 1.123 601 F HN 0.913 9.290 8.300 0.310 0.110 0.508 602 F N 5.933 125.893 119.950 0.016 0.000 2.410 602 F HA -0.013 4.750 4.527 0.392 0.000 0.348 602 F C -1.263 174.606 175.800 0.115 0.000 1.106 602 F CA -0.317 57.764 58.000 0.135 0.000 1.163 602 F CB 0.554 39.550 39.000 -0.008 0.000 1.129 602 F HN 0.203 8.307 8.300 -0.325 0.000 0.516 603 I N -0.093 120.744 120.570 0.446 0.000 2.582 603 I HA 0.492 5.010 4.170 0.293 -0.171 0.292 603 I C -1.002 175.340 176.117 0.375 0.000 1.066 603 I CA -1.157 60.375 61.300 0.386 0.000 1.053 603 I CB 3.730 42.022 38.000 0.487 0.000 1.241 603 I HN 0.872 9.302 8.210 0.541 0.105 0.421 604 G N 2.776 111.751 108.800 0.293 0.000 2.335 604 G HA2 0.155 4.312 3.960 0.328 0.000 0.291 604 G HA3 0.155 4.649 3.960 0.248 -0.385 0.291 604 G C -2.043 172.927 174.900 0.117 0.000 1.261 604 G CA 1.047 46.297 45.100 0.250 0.000 0.871 604 G HN -0.646 7.788 8.290 0.241 0.000 0.491 605 R N 0.508 121.043 120.500 0.057 0.000 2.075 605 R HA 0.064 4.688 4.340 0.023 -0.270 0.226 605 R C 0.558 176.880 176.300 0.036 0.000 1.114 605 R CA 0.875 56.990 56.100 0.026 0.000 0.972 605 R CB 0.847 31.147 30.300 0.000 0.000 0.869 605 R HN 0.532 8.694 8.270 0.066 0.147 0.437 606 S N -0.243 115.480 115.700 0.038 0.000 2.465 606 S HA -0.004 4.476 4.470 0.017 0.000 0.280 606 S C 1.032 175.647 174.600 0.025 0.000 1.232 606 S CA 0.101 58.315 58.200 0.023 0.000 1.066 606 S CB 0.282 63.489 63.200 0.011 0.000 0.929 606 S HN -0.207 8.132 8.310 0.048 0.000 0.494 607 E N 8.308 128.518 120.200 0.017 0.000 2.273 607 E HA -0.370 3.994 4.350 0.024 0.000 0.198 607 E C -0.261 176.339 176.600 -0.001 0.000 1.002 607 E CA 2.553 58.961 56.400 0.013 0.000 0.828 607 E CB -0.761 28.944 29.700 0.010 0.000 0.747 607 E HN 0.684 9.053 8.360 0.014 0.000 0.491 608 D N -1.452 118.939 120.400 -0.014 0.000 2.203 608 D HA -0.220 4.393 4.640 -0.044 0.000 0.199 608 D C 0.401 176.675 176.300 -0.044 0.000 0.997 608 D CA 1.683 55.657 54.000 -0.043 0.000 0.863 608 D CB -0.106 40.654 40.800 -0.067 0.000 0.928 608 D HN -0.107 8.200 8.370 -0.010 0.057 0.458 609 C N -0.453 118.849 119.300 0.003 0.000 2.627 609 C HA -0.191 4.344 4.460 0.125 0.000 0.404 609 C C 0.211 175.167 174.990 -0.056 0.000 1.340 609 C CA 2.304 61.360 59.018 0.063 0.000 1.758 609 C CB 0.893 28.722 27.740 0.147 0.000 2.501 609 C HN 0.060 8.152 8.230 0.017 0.148 0.588 610 N N 4.424 122.989 118.700 -0.225 0.000 2.187 610 N HA -0.305 4.206 4.740 -0.381 0.000 0.194 610 N C -0.311 174.835 175.510 -0.608 0.000 1.002 610 N CA 2.766 55.379 53.050 -0.729 0.000 0.882 610 N CB 0.114 37.570 38.487 -1.719 0.000 1.003 610 N HN 0.414 8.783 8.380 -0.017 0.000 0.443 611 C N -0.484 118.667 119.300 -0.248 0.000 2.365 611 C HA 0.042 4.791 4.460 0.482 0.000 0.351 611 C C -1.548 173.517 174.990 0.124 0.000 1.240 611 C CA -0.424 58.763 59.018 0.283 0.000 2.062 611 C CB 1.269 29.315 27.740 0.509 0.000 2.387 611 C HN 0.388 8.316 8.230 -0.241 0.158 0.537 612 K N 6.832 127.279 120.400 0.077 0.000 2.394 612 K HA 0.228 4.580 4.320 0.054 0.000 0.260 612 K C -1.709 174.886 176.600 -0.009 0.000 0.967 612 K CA -0.996 55.312 56.287 0.035 0.000 0.855 612 K CB 1.770 34.285 32.500 0.025 0.000 1.101 612 K HN 0.248 8.544 8.250 0.077 0.000 0.433 613 I N 4.157 124.749 120.570 0.036 0.000 2.497 613 I HA 0.250 4.429 4.170 0.015 0.000 0.284 613 I C -1.876 174.283 176.117 0.070 0.000 1.060 613 I CA -1.854 59.479 61.300 0.055 0.000 1.071 613 I CB 2.651 40.747 38.000 0.161 0.000 1.216 613 I HN 0.112 8.361 8.210 0.064 0.000 0.442 614 E N 7.324 127.566 120.200 0.070 0.000 1.941 614 E HA 0.017 4.397 4.350 0.049 0.000 0.275 614 E C -1.556 175.108 176.600 0.108 0.000 1.113 614 E CA -0.031 56.410 56.400 0.069 0.000 0.878 614 E CB 0.413 30.150 29.700 0.061 0.000 1.070 614 E HN 0.367 8.765 8.360 0.064 0.000 0.399 615 D N 5.473 125.913 120.400 0.067 0.000 2.473 615 D HA 0.197 4.952 4.640 0.191 0.000 0.253 615 D C 0.057 176.327 176.300 -0.049 0.000 1.233 615 D CA -0.874 53.162 54.000 0.061 0.000 0.908 615 D CB 2.297 43.112 40.800 0.025 0.000 1.170 615 D HN -0.367 8.018 8.370 0.024 0.000 0.558 616 N N 4.188 122.872 118.700 -0.027 0.000 2.144 616 N HA -0.474 4.255 4.740 -0.017 0.000 0.195 616 N C 0.857 176.297 175.510 -0.117 0.000 1.006 616 N CA 3.678 56.694 53.050 -0.056 0.000 0.880 616 N CB 0.224 38.694 38.487 -0.029 0.000 1.018 616 N HN 0.465 8.886 8.380 0.069 0.000 0.443 617 R N -3.915 116.446 120.500 -0.232 0.000 2.153 617 R HA -0.144 4.122 4.340 -0.124 0.000 0.218 617 R C 0.482 176.709 176.300 -0.123 0.000 1.072 617 R CA -0.739 55.248 56.100 -0.187 0.000 0.990 617 R CB -0.701 29.428 30.300 -0.284 0.000 0.889 617 R HN 0.004 8.037 8.270 -0.364 0.018 0.452 618 L N -0.541 120.551 121.223 -0.217 0.000 2.492 618 L HA -0.255 3.654 4.340 -0.718 0.000 0.280 618 L C -0.493 176.315 176.870 -0.103 0.000 1.240 618 L CA 1.065 55.662 54.840 -0.405 0.000 0.831 618 L CB 0.486 42.262 42.059 -0.471 0.000 1.100 618 L HN -0.056 7.883 8.230 -0.219 0.160 0.505 619 S N -0.528 115.204 115.700 0.053 0.000 2.739 619 S HA 0.282 4.790 4.470 0.064 0.000 0.306 619 S C 1.189 175.859 174.600 0.117 0.000 1.115 619 S CA -1.518 56.753 58.200 0.119 0.000 0.985 619 S CB 2.364 65.668 63.200 0.173 0.000 1.133 619 S HN -0.396 7.983 8.310 0.114 0.000 0.541 620 R N 1.650 122.200 120.500 0.082 0.000 2.097 620 R HA -0.271 4.187 4.340 0.055 -0.085 0.236 620 R C 0.208 176.574 176.300 0.111 0.000 1.135 620 R CA 3.877 60.017 56.100 0.067 0.000 0.934 620 R CB -0.021 30.296 30.300 0.029 0.000 0.846 620 R HN 0.612 8.921 8.270 0.066 0.000 0.431 621 V N -2.483 117.508 119.914 0.128 0.000 2.955 621 V HA 0.319 4.581 4.120 0.236 0.000 0.379 621 V C 0.127 176.357 176.094 0.225 0.000 1.288 621 V CA -1.686 60.734 62.300 0.199 0.000 1.358 621 V CB -1.622 30.302 31.823 0.168 0.000 1.406 621 V HN -0.428 7.823 8.190 0.102 0.000 0.569 622 H N 4.418 123.541 119.070 0.089 0.000 2.414 622 H HA -0.395 4.136 4.556 -0.042 0.000 0.290 622 H C -1.361 173.886 175.328 -0.135 0.000 1.125 622 H CA 3.768 59.817 56.048 0.001 0.000 1.207 622 H CB 0.122 29.931 29.762 0.079 0.000 1.356 622 H HN -0.126 8.146 8.280 0.295 0.185 0.494 623 C N -8.206 111.132 119.300 0.063 0.000 3.136 623 C HA 0.569 5.022 4.460 -0.281 -0.161 0.376 623 C C -2.234 172.934 174.990 0.297 0.000 1.114 623 C CA -2.092 56.889 59.018 -0.062 0.000 1.110 623 C CB 1.219 28.881 27.740 -0.130 0.000 1.452 623 C HN 0.165 8.446 8.230 0.290 0.123 0.542 624 F N -3.464 116.599 119.950 0.189 0.000 2.613 624 F HA 0.836 5.653 4.527 0.312 -0.102 0.310 624 F C -2.290 173.684 175.800 0.290 0.000 1.085 624 F CA -2.685 55.455 58.000 0.234 0.000 0.945 624 F CB 3.366 42.418 39.000 0.086 0.000 1.298 624 F HN 1.078 8.830 8.300 -0.736 0.106 0.455 625 I N 0.462 121.346 120.570 0.522 0.000 2.321 625 I HA 0.413 4.986 4.170 0.464 -0.125 0.291 625 I C -1.775 174.644 176.117 0.504 0.000 0.998 625 I CA -0.674 60.918 61.300 0.487 0.000 1.227 625 I CB 1.483 39.733 38.000 0.417 0.000 1.368 625 I HN 1.024 9.452 8.210 0.544 0.108 0.466 626 F N 9.416 129.590 119.950 0.375 0.000 2.507 626 F HA 0.496 5.173 4.527 0.250 0.000 0.327 626 F C -2.858 173.144 175.800 0.336 0.000 1.068 626 F CA -2.728 55.472 58.000 0.334 0.000 0.965 626 F CB 4.137 43.359 39.000 0.372 0.000 1.192 626 F HN 1.222 9.779 8.300 0.594 0.100 0.476 627 K N 5.579 125.459 120.400 -0.865 0.000 2.323 627 K HA 0.329 4.541 4.320 -0.421 -0.145 0.259 627 K C -1.695 174.206 176.600 -1.165 0.000 0.947 627 K CA -1.583 54.265 56.287 -0.732 0.000 0.819 627 K CB 2.295 34.600 32.500 -0.324 0.000 1.109 627 K HN 0.210 8.096 8.250 -0.607 0.000 0.429 628 K N 4.298 124.390 120.400 -0.514 0.000 2.395 628 K HA 0.331 4.588 4.320 -0.106 0.000 0.247 628 K C -2.312 174.348 176.600 0.100 0.000 0.973 628 K CA -2.127 54.095 56.287 -0.110 0.000 0.828 628 K CB 4.016 36.643 32.500 0.211 0.000 1.272 628 K HN 0.885 9.034 8.250 -0.170 0.000 0.439 629 R N 3.410 123.984 120.500 0.124 0.000 2.296 629 R HA 0.173 4.859 4.340 0.129 -0.268 0.323 629 R C -0.863 175.535 176.300 0.164 0.000 1.067 629 R CA 0.064 56.243 56.100 0.131 0.000 0.946 629 R CB -1.390 28.970 30.300 0.100 0.000 0.991 629 R HN 0.350 8.700 8.270 0.133 0.000 0.448 630 H N 6.683 125.800 119.070 0.079 0.000 3.046 630 H HA -0.200 4.389 4.556 0.055 0.000 0.303 630 H C -0.998 174.310 175.328 -0.032 0.000 1.002 630 H CA 0.521 56.554 56.048 -0.026 0.000 1.460 630 H CB 1.617 31.178 29.762 -0.334 0.000 1.493 630 H HN 0.365 8.780 8.280 0.278 0.032 0.559 631 A N 6.734 129.576 122.820 0.035 0.000 2.249 631 A HA 0.276 4.654 4.320 0.095 0.000 0.314 631 A C -1.448 176.207 177.584 0.118 0.000 1.290 631 A CA -0.773 51.308 52.037 0.074 0.000 0.893 631 A CB 0.608 19.620 19.000 0.020 0.000 1.165 631 A HN 0.241 8.290 8.150 -0.168 0.000 0.530 632 V N 3.679 123.669 119.914 0.128 0.000 2.966 632 V HA 0.181 4.374 4.120 0.121 0.000 0.317 632 V C 0.429 176.557 176.094 0.058 0.000 1.070 632 V CA -1.146 61.212 62.300 0.097 0.000 1.008 632 V CB 2.155 34.012 31.823 0.057 0.000 1.070 632 V HN 0.026 8.280 8.190 0.107 0.000 0.457 633 G N 1.722 110.552 108.800 0.050 0.000 2.634 633 G HA2 -0.009 3.972 3.960 0.035 0.000 0.255 633 G HA3 -0.009 3.974 3.960 0.038 0.000 0.255 633 G C -1.173 173.749 174.900 0.037 0.000 1.205 633 G CA -0.732 44.392 45.100 0.039 0.000 0.884 633 G HN 0.003 8.325 8.290 0.054 0.000 0.549 634 K N 0.725 121.144 120.400 0.032 0.000 2.366 634 K HA -0.173 4.165 4.320 0.031 0.000 0.279 634 K C -0.010 176.613 176.600 0.038 0.000 1.098 634 K CA 0.656 56.961 56.287 0.031 0.000 1.087 634 K CB -0.419 32.096 32.500 0.024 0.000 0.901 634 K HN 0.120 8.387 8.250 0.029 0.000 0.463 635 S N 3.153 118.879 115.700 0.044 0.000 2.410 635 S HA 0.110 4.621 4.470 0.069 0.000 0.304 635 S C 0.227 174.864 174.600 0.061 0.000 1.095 635 S CA -0.510 57.727 58.200 0.061 0.000 1.089 635 S CB 0.474 63.712 63.200 0.065 0.000 0.968 635 S HN 0.233 8.567 8.310 0.040 0.000 0.480 636 M N 6.217 125.855 119.600 0.063 0.000 2.723 636 M HA 0.129 4.610 4.480 0.002 0.000 0.270 636 M C -1.493 174.810 176.300 0.005 0.000 1.282 636 M CA 0.392 55.701 55.300 0.015 0.000 0.995 636 M CB 0.204 32.793 32.600 -0.018 0.000 1.430 636 M HN 0.639 8.975 8.290 0.077 0.000 0.477 637 Y N -1.384 118.921 120.300 0.008 0.000 3.133 637 Y HA 0.119 4.673 4.550 0.007 0.000 0.279 637 Y C -1.315 174.589 175.900 0.007 0.000 1.930 637 Y CA -1.449 56.655 58.100 0.007 0.000 1.059 637 Y CB 1.676 40.140 38.460 0.007 0.000 1.966 637 Y HN -0.576 7.694 8.280 0.162 0.107 0.435 638 E N 2.117 122.524 120.200 0.344 0.000 2.101 638 E HA 0.249 4.671 4.350 0.121 0.000 0.260 638 E C -1.181 175.440 176.600 0.034 0.000 0.897 638 E CA -0.270 56.211 56.400 0.134 0.000 0.744 638 E CB -0.299 29.468 29.700 0.112 0.000 1.140 638 E HN 0.123 8.711 8.360 0.381 0.000 0.419 639 S N 5.261 120.987 115.700 0.042 0.000 2.595 639 S HA 0.505 4.970 4.470 -0.009 0.000 0.281 639 S C -1.492 173.119 174.600 0.018 0.000 1.117 639 S CA -2.388 55.821 58.200 0.014 0.000 0.873 639 S CB 1.071 64.282 63.200 0.019 0.000 1.108 639 S HN -0.007 8.340 8.310 0.062 0.000 0.477 640 P HA 0.048 4.478 4.420 0.017 0.000 0.327 640 P C 0.738 178.051 177.300 0.022 0.000 1.342 640 P CA -0.100 63.011 63.100 0.017 0.000 0.761 640 P CB 0.363 32.072 31.700 0.015 0.000 1.675 641 A N -1.672 121.170 122.820 0.037 0.000 1.282 641 A HA -0.458 3.912 4.320 0.084 0.000 0.224 641 A C 0.302 177.908 177.584 0.037 0.000 0.457 641 A CA 1.591 53.642 52.037 0.024 0.000 1.095 641 A CB -1.785 17.179 19.000 -0.060 0.000 1.470 641 A HN 0.421 8.602 8.150 0.051 0.000 0.723 642 Q N 0.140 119.957 119.800 0.029 0.000 2.378 642 Q HA -0.377 3.984 4.340 0.036 0.000 0.296 642 Q C -0.659 175.369 176.000 0.046 0.000 1.209 642 Q CA 0.670 56.495 55.803 0.037 0.000 0.910 642 Q CB -1.387 27.372 28.738 0.035 0.000 1.240 642 Q HN 0.084 8.310 8.270 0.023 0.057 0.499 643 G N -4.593 104.236 108.800 0.050 0.000 3.265 643 G HA2 -0.329 3.892 3.960 0.088 0.000 0.488 643 G HA3 -0.329 3.671 3.960 0.068 0.000 0.488 643 G C -1.577 173.378 174.900 0.091 0.000 0.742 643 G CA 0.247 45.391 45.100 0.073 0.000 0.841 643 G HN -0.236 8.044 8.290 0.034 0.030 0.457 644 L N 2.612 123.917 121.223 0.136 0.000 3.029 644 L HA 0.259 4.661 4.340 0.104 0.000 0.229 644 L C -1.992 174.998 176.870 0.200 0.000 1.325 644 L CA -1.805 53.130 54.840 0.158 0.000 1.464 644 L CB 2.685 44.857 42.059 0.188 0.000 1.664 644 L HN -0.484 7.839 8.230 0.155 0.000 0.483 645 D N -1.578 118.958 120.400 0.226 0.000 2.498 645 D HA 0.418 5.382 4.640 0.175 -0.219 0.247 645 D C -1.628 174.856 176.300 0.306 0.000 1.070 645 D CA -0.776 53.331 54.000 0.179 0.000 0.842 645 D CB 2.869 43.674 40.800 0.008 0.000 1.361 645 D HN 0.050 8.546 8.370 0.211 0.000 0.484 646 D N 0.940 121.497 120.400 0.262 0.000 2.375 646 D HA 0.406 5.286 4.640 0.400 0.000 0.247 646 D C -1.448 174.739 176.300 -0.189 0.000 1.061 646 D CA -1.930 52.186 54.000 0.192 0.000 0.834 646 D CB 3.843 44.703 40.800 0.101 0.000 1.247 646 D HN 1.089 9.458 8.370 0.206 0.124 0.489 647 I N -1.687 118.752 120.570 -0.219 0.000 2.325 647 I HA 0.452 4.678 4.170 -0.113 -0.124 0.291 647 I C -1.521 174.441 176.117 -0.259 0.000 1.019 647 I CA -0.705 60.505 61.300 -0.151 0.000 1.302 647 I CB 0.251 38.300 38.000 0.082 0.000 1.401 647 I HN 0.191 8.327 8.210 -0.123 0.000 0.485 648 W N 6.450 127.807 121.300 0.094 0.000 2.478 648 W HA 0.493 5.405 4.660 0.178 -0.145 0.318 648 W C -1.373 175.303 176.519 0.262 0.000 1.062 648 W CA -2.219 55.240 57.345 0.190 0.000 1.210 648 W CB 2.070 31.674 29.460 0.240 0.000 1.325 648 W HN 1.185 9.399 8.180 0.243 0.112 0.496 649 Y N 3.912 124.404 120.300 0.321 0.000 2.383 649 Y HA 0.094 4.755 4.550 0.186 0.000 0.344 649 Y C -1.774 174.218 175.900 0.154 0.000 0.986 649 Y CA -0.966 57.259 58.100 0.209 0.000 1.175 649 Y CB 1.040 39.597 38.460 0.161 0.000 1.152 649 Y HN 1.350 9.819 8.280 0.524 0.125 0.511 650 C N 10.797 129.821 119.300 -0.460 0.000 2.239 650 C HA 0.484 4.864 4.460 -0.491 -0.215 0.323 650 C C -1.196 173.135 174.990 -1.098 0.000 1.205 650 C CA -2.714 55.831 59.018 -0.788 0.000 1.584 650 C CB 0.544 27.696 27.740 -0.980 0.000 2.201 650 C HN 1.200 9.172 8.230 -0.240 0.114 0.475 651 H N 9.787 128.289 119.070 -0.947 0.000 2.803 651 H HA -0.098 4.048 4.556 -0.683 0.000 0.330 651 H C -0.509 174.571 175.328 -0.413 0.000 1.057 651 H CA 1.024 56.666 56.048 -0.676 0.000 1.458 651 H CB 1.306 30.772 29.762 -0.493 0.000 1.470 651 H HN 0.227 8.138 8.280 -0.616 0.000 0.560 652 T N 5.618 119.813 114.554 -0.598 0.000 3.111 652 T HA 0.161 4.451 4.350 -0.100 0.000 0.284 652 T C -0.363 174.182 174.700 -0.259 0.000 0.983 652 T CA -0.569 61.394 62.100 -0.228 0.000 0.900 652 T CB 1.403 70.313 68.868 0.070 0.000 1.132 652 T HN -0.077 7.549 8.240 -0.873 0.091 0.531 653 G N 1.385 109.755 108.800 -0.717 0.000 2.377 653 G HA2 0.223 4.138 3.960 -0.074 0.000 0.299 653 G HA3 0.223 3.819 3.960 -0.650 -0.027 0.299 653 G C 0.154 175.115 174.900 0.101 0.000 1.150 653 G CA -1.120 43.782 45.100 -0.329 0.000 0.847 653 G HN -0.428 6.844 8.290 -1.696 0.000 0.501 654 T N 5.081 119.711 114.554 0.128 0.000 2.962 654 T HA -0.295 4.113 4.350 0.096 0.000 0.270 654 T C 0.781 175.569 174.700 0.146 0.000 1.088 654 T CA 3.377 65.549 62.100 0.119 0.000 1.127 654 T CB -0.228 68.689 68.868 0.082 0.000 0.883 654 T HN 0.322 8.635 8.240 0.122 0.000 0.493 655 N N -0.122 118.712 118.700 0.224 0.000 2.521 655 N HA 0.004 4.830 4.740 0.145 0.000 0.188 655 N C -0.603 175.020 175.510 0.188 0.000 1.146 655 N CA 0.310 53.491 53.050 0.219 0.000 0.893 655 N CB 0.101 38.760 38.487 0.286 0.000 0.975 655 N HN -0.111 8.396 8.380 0.268 0.034 0.451 656 V N -1.375 118.614 119.914 0.125 0.000 3.830 656 V HA -0.507 3.151 4.120 -0.945 -0.106 0.545 656 V C -2.252 173.564 176.094 -0.464 0.000 0.685 656 V CA 1.439 63.483 62.300 -0.427 0.000 2.110 656 V CB 0.677 32.282 31.823 -0.364 0.000 2.500 656 V HN -0.667 7.589 8.190 0.288 0.107 0.521 657 S N 2.841 117.984 115.700 -0.929 0.000 2.671 657 S HA 0.634 5.208 4.470 0.083 -0.054 0.299 657 S C -1.860 172.472 174.600 -0.447 0.000 1.116 657 S CA -1.624 56.406 58.200 -0.284 0.000 0.912 657 S CB 3.448 66.742 63.200 0.157 0.000 1.130 657 S HN -0.144 7.363 8.310 -1.338 0.000 0.501 658 Y N -2.554 117.805 120.300 0.097 0.000 2.346 658 Y HA 0.580 5.392 4.550 0.102 -0.201 0.332 658 Y C -1.082 174.895 175.900 0.129 0.000 0.985 658 Y CA -1.529 56.637 58.100 0.111 0.000 1.112 658 Y CB 3.334 41.864 38.460 0.117 0.000 1.170 658 Y HN 1.107 9.458 8.280 0.340 0.133 0.447 659 L N 4.037 125.468 121.223 0.346 0.000 2.277 659 L HA 0.330 4.759 4.340 0.148 0.000 0.284 659 L C -0.111 176.910 176.870 0.251 0.000 1.028 659 L CA -0.613 54.403 54.840 0.293 0.000 0.835 659 L CB 1.045 43.362 42.059 0.430 0.000 1.215 659 L HN 0.445 8.894 8.230 0.364 0.000 0.425 660 N N 5.423 124.190 118.700 0.112 0.000 3.841 660 N HA -0.509 4.242 4.740 0.017 0.000 0.224 660 N C -0.716 174.856 175.510 0.103 0.000 0.190 660 N CA 3.570 56.663 53.050 0.072 0.000 3.178 660 N CB -0.774 37.752 38.487 0.064 0.000 1.264 660 N HN 0.105 8.522 8.380 0.062 0.000 0.308 661 N N -1.131 117.672 118.700 0.171 0.000 2.261 661 N HA 0.169 4.999 4.740 0.150 0.000 0.241 661 N C -1.960 173.664 175.510 0.191 0.000 1.374 661 N CA 0.140 53.286 53.050 0.159 0.000 0.802 661 N CB 1.901 40.454 38.487 0.110 0.000 1.339 661 N HN 0.199 8.681 8.380 0.227 0.034 0.498 662 N N 0.150 118.997 118.700 0.244 0.000 2.314 662 N HA 0.244 5.018 4.740 0.057 0.000 0.304 662 N C -2.010 173.519 175.510 0.032 0.000 1.073 662 N CA -0.374 52.737 53.050 0.102 0.000 0.822 662 N CB 3.654 42.126 38.487 -0.026 0.000 1.280 662 N HN -0.114 8.338 8.380 0.317 0.119 0.489 663 R N 3.261 123.701 120.500 -0.101 0.000 2.428 663 R HA 0.401 4.622 4.340 -0.427 -0.137 0.294 663 R C -0.741 175.342 176.300 -0.362 0.000 1.000 663 R CA -0.091 55.842 56.100 -0.278 0.000 0.960 663 R CB 1.740 31.921 30.300 -0.200 0.000 1.076 663 R HN 0.384 8.597 8.270 -0.095 0.000 0.475 664 M N 5.063 124.386 119.600 -0.461 0.000 2.106 664 M HA 0.381 4.660 4.480 -0.335 0.000 0.288 664 M C -1.415 174.584 176.300 -0.501 0.000 0.941 664 M CA -1.116 53.942 55.300 -0.403 0.000 0.934 664 M CB 2.782 35.208 32.600 -0.291 0.000 1.551 664 M HN 0.299 8.211 8.290 -0.630 0.000 0.437 665 I N -1.019 119.364 120.570 -0.312 0.000 2.612 665 I HA 0.258 4.254 4.170 -0.290 0.000 0.295 665 I C -0.344 175.742 176.117 -0.052 0.000 1.011 665 I CA -1.560 59.612 61.300 -0.213 0.000 1.326 665 I CB 1.697 39.617 38.000 -0.134 0.000 1.427 665 I HN 0.291 8.350 8.210 -0.252 0.000 0.537 666 Q N 6.951 126.808 119.800 0.095 0.000 2.436 666 Q HA -0.528 3.990 4.340 0.203 -0.056 0.292 666 Q C 0.250 176.258 176.000 0.014 0.000 1.229 666 Q CA 1.623 57.497 55.803 0.118 0.000 1.008 666 Q CB -1.026 27.756 28.738 0.075 0.000 1.220 666 Q HN 0.543 8.852 8.270 0.066 0.000 0.432 667 G N 5.745 114.530 108.800 -0.024 0.000 2.165 667 G HA2 -0.229 3.719 3.960 -0.022 0.000 0.144 667 G HA3 -0.229 3.716 3.960 -0.026 0.000 0.144 667 G C -1.699 173.156 174.900 -0.076 0.000 1.049 667 G CA -0.079 44.998 45.100 -0.039 0.000 0.741 667 G HN 0.918 9.088 8.290 -0.041 0.096 0.493 668 T N -2.988 111.498 114.554 -0.115 0.000 2.930 668 T HA 0.621 4.991 4.350 -0.110 -0.086 0.290 668 T C -1.795 172.822 174.700 -0.139 0.000 1.052 668 T CA -2.436 59.586 62.100 -0.130 0.000 1.017 668 T CB 3.192 71.963 68.868 -0.161 0.000 1.137 668 T HN -0.602 7.564 8.240 -0.124 0.000 0.511 669 K N 1.502 121.863 120.400 -0.065 0.000 2.316 669 K HA 0.573 5.054 4.320 0.023 -0.147 0.251 669 K C -2.506 174.271 176.600 0.295 0.000 0.934 669 K CA -1.292 55.032 56.287 0.062 0.000 0.802 669 K CB 4.136 36.639 32.500 0.004 0.000 1.171 669 K HN 1.056 9.114 8.250 -0.073 0.148 0.426 670 F N 3.772 123.892 119.950 0.283 0.000 2.608 670 F HA 0.283 5.022 4.527 0.354 0.000 0.309 670 F C -2.540 173.517 175.800 0.429 0.000 1.103 670 F CA -3.003 55.208 58.000 0.352 0.000 0.954 670 F CB 4.420 43.566 39.000 0.245 0.000 1.267 670 F HN 0.565 9.073 8.300 0.514 0.100 0.444 671 L N 3.564 124.954 121.223 0.279 0.000 2.416 671 L HA 0.073 4.156 4.340 -0.428 0.000 0.272 671 L C -1.103 175.557 176.870 -0.350 0.000 1.161 671 L CA -0.220 54.477 54.840 -0.238 0.000 0.845 671 L CB 0.306 42.200 42.059 -0.274 0.000 1.119 671 L HN 0.707 9.283 8.230 0.576 0.000 0.464 672 L N 7.121 128.191 121.223 -0.255 0.000 2.283 672 L HA 0.200 4.505 4.340 -0.251 -0.116 0.281 672 L C -1.359 175.396 176.870 -0.191 0.000 1.033 672 L CA -1.093 53.627 54.840 -0.201 0.000 0.848 672 L CB -0.526 41.475 42.059 -0.097 0.000 1.226 672 L HN 0.047 8.100 8.230 -0.296 0.000 0.429 673 Q N 3.310 122.991 119.800 -0.198 0.000 2.293 673 Q HA 0.021 4.420 4.340 -0.139 -0.142 0.251 673 Q C -1.007 174.908 176.000 -0.142 0.000 0.930 673 Q CA -1.090 54.621 55.803 -0.152 0.000 0.893 673 Q CB 1.411 30.069 28.738 -0.134 0.000 1.215 673 Q HN 0.482 9.040 8.270 -0.239 -0.431 0.425 674 D N -0.309 120.012 120.400 -0.133 0.000 2.581 674 D HA -0.361 4.191 4.640 -0.147 0.000 0.238 674 D C 0.858 177.089 176.300 -0.115 0.000 1.145 674 D CA 1.420 55.341 54.000 -0.131 0.000 0.866 674 D CB -0.823 39.902 40.800 -0.125 0.000 1.151 674 D HN 0.099 8.390 8.370 -0.132 0.000 0.500 675 G N 4.502 113.232 108.800 -0.117 0.000 2.212 675 G HA2 -0.460 3.495 3.960 -0.096 0.000 0.255 675 G HA3 -0.460 3.447 3.960 -0.088 0.000 0.255 675 G C -0.508 174.333 174.900 -0.098 0.000 1.062 675 G CA 0.060 45.101 45.100 -0.099 0.000 0.815 675 G HN 0.699 8.820 8.290 -0.132 0.090 0.497 676 D N 1.187 121.517 120.400 -0.117 0.000 2.274 676 D HA 0.210 4.782 4.640 -0.113 0.000 0.239 676 D C -1.106 175.122 176.300 -0.120 0.000 1.104 676 D CA -0.538 53.386 54.000 -0.126 0.000 0.840 676 D CB 1.801 42.502 40.800 -0.165 0.000 1.100 676 D HN -0.600 7.693 8.370 -0.127 0.000 0.477 677 E N 4.742 124.879 120.200 -0.105 0.000 2.115 677 E HA 0.638 5.197 4.350 -0.106 -0.272 0.282 677 E C -0.497 176.024 176.600 -0.132 0.000 0.987 677 E CA -0.528 55.806 56.400 -0.109 0.000 0.797 677 E CB 0.727 30.374 29.700 -0.089 0.000 1.086 677 E HN 0.436 8.740 8.360 -0.094 0.000 0.397 678 I N 5.777 126.221 120.570 -0.210 0.000 2.339 678 I HA 0.155 4.262 4.170 -0.106 0.000 0.290 678 I C -0.710 175.254 176.117 -0.255 0.000 0.994 678 I CA -0.847 60.313 61.300 -0.233 0.000 1.191 678 I CB 1.007 38.734 38.000 -0.455 0.000 1.343 678 I HN 0.282 8.353 8.210 -0.232 0.000 0.458 679 K N 7.081 127.445 120.400 -0.060 0.000 2.316 679 K HA 0.224 4.679 4.320 -0.117 -0.206 0.289 679 K C 0.025 176.702 176.600 0.129 0.000 1.070 679 K CA -0.201 56.089 56.287 0.005 0.000 0.928 679 K CB 0.423 32.984 32.500 0.102 0.000 1.039 679 K HN 0.971 9.133 8.250 0.034 0.109 0.480 680 I N 5.014 125.626 120.570 0.069 0.000 2.703 680 I HA -0.124 4.267 4.170 0.368 0.000 0.259 680 I C -0.597 175.781 176.117 0.434 0.000 1.151 680 I CA 1.560 63.041 61.300 0.301 0.000 1.470 680 I CB 1.548 39.727 38.000 0.298 0.000 1.112 680 I HN -0.071 7.982 8.210 -0.092 0.102 0.437 681 I N -2.697 118.087 120.570 0.357 0.000 2.680 681 I HA 0.169 4.586 4.170 0.413 0.000 0.291 681 I C -2.881 173.497 176.117 0.436 0.000 1.244 681 I CA -0.713 60.816 61.300 0.382 0.000 1.042 681 I CB 3.772 41.938 38.000 0.277 0.000 1.277 681 I HN -0.948 7.426 8.210 0.273 0.000 0.423 682 W N 8.753 130.160 121.300 0.179 0.000 2.830 682 W HA 0.670 5.594 4.660 0.121 -0.191 0.335 682 W C -2.442 174.128 176.519 0.085 0.000 1.043 682 W CA -2.300 55.100 57.345 0.092 0.000 1.239 682 W CB 1.987 31.409 29.460 -0.065 0.000 1.378 682 W HN 0.133 8.587 8.180 0.457 0.000 0.456 683 D N 8.449 129.009 120.400 0.267 0.000 2.549 683 D HA 0.282 4.829 4.640 -0.155 0.000 0.251 683 D C -0.517 175.759 176.300 -0.039 0.000 1.153 683 D CA -0.686 53.323 54.000 0.014 0.000 0.861 683 D CB 3.073 43.968 40.800 0.159 0.000 1.207 683 D HN 0.017 8.640 8.370 0.574 0.092 0.543 684 K N 3.750 123.993 120.400 -0.262 0.000 2.025 684 K HA -0.365 3.932 4.320 -0.039 0.000 0.207 684 K C 0.424 177.014 176.600 -0.018 0.000 1.049 684 K CA 3.230 59.428 56.287 -0.147 0.000 0.933 684 K CB 0.130 32.481 32.500 -0.248 0.000 0.714 684 K HN 0.383 8.400 8.250 -0.388 0.000 0.438 685 N N -4.230 114.454 118.700 -0.025 0.000 2.251 685 N HA -0.058 4.689 4.740 0.012 0.000 0.181 685 N C 0.870 176.410 175.510 0.050 0.000 1.019 685 N CA 1.605 54.661 53.050 0.010 0.000 0.862 685 N CB -0.206 38.279 38.487 -0.003 0.000 0.992 685 N HN 0.116 8.459 8.380 -0.062 0.000 0.429 686 N N -2.119 116.627 118.700 0.077 0.000 2.457 686 N HA -0.052 4.759 4.740 0.118 0.000 0.180 686 N C -0.190 175.423 175.510 0.172 0.000 1.050 686 N CA 0.505 53.640 53.050 0.142 0.000 0.906 686 N CB 0.547 39.149 38.487 0.192 0.000 0.968 686 N HN -0.119 8.294 8.380 0.055 0.000 0.445 687 K N -4.874 115.621 120.400 0.158 0.000 3.088 687 K HA -0.462 4.033 4.320 0.183 -0.065 0.273 687 K C -1.793 174.902 176.600 0.160 0.000 1.111 687 K CA 0.989 57.366 56.287 0.150 0.000 0.803 687 K CB -2.177 30.368 32.500 0.075 0.000 1.226 687 K HN -0.446 7.761 8.250 0.133 0.123 0.485 688 F N 0.260 120.294 119.950 0.139 0.000 2.375 688 F HA 0.010 4.603 4.527 0.111 0.000 0.362 688 F C -1.334 174.586 175.800 0.199 0.000 1.129 688 F CA -0.499 57.585 58.000 0.140 0.000 1.154 688 F CB 0.695 39.766 39.000 0.118 0.000 1.205 688 F HN -0.877 7.622 8.300 0.381 0.029 0.513 689 V N 4.798 124.861 119.914 0.247 0.000 2.487 689 V HA 0.855 5.348 4.120 0.294 -0.196 0.298 689 V C -1.902 174.291 176.094 0.165 0.000 1.028 689 V CA -2.444 59.977 62.300 0.201 0.000 0.860 689 V CB 2.173 34.018 31.823 0.035 0.000 0.991 689 V HN -0.174 8.029 8.190 0.023 0.000 0.427 690 I N 4.789 125.472 120.570 0.188 0.000 2.892 690 I HA 0.304 4.572 4.170 0.163 0.000 0.306 690 I C -1.403 174.690 176.117 -0.040 0.000 1.078 690 I CA -1.884 59.507 61.300 0.152 0.000 1.032 690 I CB 3.713 41.874 38.000 0.267 0.000 1.229 690 I HN 0.609 8.942 8.210 0.204 0.000 0.435 691 G N 0.733 109.427 108.800 -0.177 0.000 2.384 691 G HA2 0.211 3.889 3.960 -0.864 0.000 0.300 691 G HA3 0.211 4.017 3.960 -0.256 0.000 0.300 691 G C -2.156 172.588 174.900 -0.260 0.000 1.582 691 G CA 0.577 45.393 45.100 -0.472 0.000 0.875 691 G HN -0.700 7.619 8.290 0.048 0.000 0.628 692 F N -2.367 117.575 119.950 -0.014 0.000 2.613 692 F HA 0.383 5.086 4.527 -0.030 -0.193 0.314 692 F C -1.783 173.972 175.800 -0.074 0.000 1.075 692 F CA -3.106 54.871 58.000 -0.038 0.000 0.945 692 F CB 4.064 43.046 39.000 -0.030 0.000 1.310 692 F HN -0.246 7.639 8.300 -0.691 0.000 0.467 693 K N 0.978 121.439 120.400 0.102 0.000 2.263 693 K HA 0.288 4.728 4.320 -0.038 -0.143 0.272 693 K C -0.479 176.099 176.600 -0.038 0.000 1.033 693 K CA -1.272 55.012 56.287 -0.005 0.000 0.884 693 K CB 1.801 34.288 32.500 -0.023 0.000 1.107 693 K HN 0.243 8.455 8.250 0.134 0.118 0.460 694 V N 9.004 128.869 119.914 -0.082 0.000 2.439 694 V HA -0.143 4.027 4.120 -0.137 -0.133 0.271 694 V C -1.806 174.195 176.094 -0.155 0.000 1.040 694 V CA 0.808 63.029 62.300 -0.132 0.000 1.002 694 V CB 0.795 32.526 31.823 -0.152 0.000 1.000 694 V HN 0.967 8.979 8.190 -0.090 0.124 0.477 695 E N 9.134 129.222 120.200 -0.186 0.000 2.182 695 E HA 0.347 4.601 4.350 -0.160 0.000 0.258 695 E C -1.552 174.894 176.600 -0.256 0.000 0.879 695 E CA -2.025 54.265 56.400 -0.183 0.000 0.754 695 E CB 2.541 32.156 29.700 -0.141 0.000 1.162 695 E HN 1.005 9.105 8.360 -0.203 0.138 0.419 696 I N 6.138 126.557 120.570 -0.252 0.000 2.308 696 I HA 0.035 4.054 4.170 -0.470 -0.131 0.293 696 I C 0.004 176.008 176.117 -0.189 0.000 1.078 696 I CA 0.450 61.570 61.300 -0.299 0.000 1.292 696 I CB -0.708 37.153 38.000 -0.231 0.000 1.423 696 I HN 0.589 8.677 8.210 -0.203 0.000 0.493 697 N N 6.645 125.234 118.700 -0.185 0.000 2.305 697 N HA -0.021 4.660 4.740 -0.098 0.000 0.179 697 N C -0.215 175.258 175.510 -0.060 0.000 1.019 697 N CA 2.171 55.156 53.050 -0.108 0.000 0.869 697 N CB 1.300 39.727 38.487 -0.100 0.000 1.000 697 N HN -0.016 8.211 8.380 -0.254 0.000 0.431 698 D N -1.221 119.163 120.400 -0.026 0.000 2.256 698 D HA 0.195 4.843 4.640 0.013 0.000 0.246 698 D C -0.828 175.548 176.300 0.126 0.000 1.042 698 D CA -0.607 53.420 54.000 0.046 0.000 0.841 698 D CB 1.423 42.270 40.800 0.078 0.000 1.223 698 D HN -0.294 7.935 8.370 -0.064 0.103 0.470 699 T N -1.218 113.371 114.554 0.058 0.000 2.947 699 T HA 0.136 4.557 4.350 0.118 0.000 0.337 699 T C 0.019 174.716 174.700 -0.005 0.000 1.139 699 T CA -1.195 60.927 62.100 0.037 0.000 0.992 699 T CB -0.120 68.721 68.868 -0.044 0.000 1.043 699 T HN 0.256 8.508 8.240 0.021 0.000 0.498 700 T N 7.201 121.738 114.554 -0.028 0.000 4.622 700 T HA -0.260 4.067 4.350 -0.039 0.000 0.223 700 T C 0.555 175.211 174.700 -0.073 0.000 0.939 700 T CA 0.584 62.640 62.100 -0.073 0.000 1.070 700 T CB -1.235 67.541 68.868 -0.154 0.000 1.391 700 T HN 0.695 8.932 8.240 -0.006 0.000 1.063 701 G N 4.897 113.669 108.800 -0.047 0.000 2.225 701 G HA2 -0.339 3.605 3.960 -0.027 0.000 0.267 701 G HA3 -0.339 3.609 3.960 -0.021 0.000 0.267 701 G C -1.374 173.506 174.900 -0.033 0.000 1.024 701 G CA 0.217 45.297 45.100 -0.032 0.000 0.784 701 G HN 0.250 8.464 8.290 -0.038 0.052 0.507 702 L N -1.609 119.565 121.223 -0.082 0.000 2.455 702 L HA -0.151 4.167 4.340 -0.036 0.000 0.272 702 L C 1.637 178.380 176.870 -0.212 0.000 1.174 702 L CA -0.166 54.587 54.840 -0.146 0.000 0.869 702 L CB -0.177 41.732 42.059 -0.251 0.000 1.130 702 L HN -0.678 7.362 8.230 -0.087 0.138 0.474 703 F N -0.206 119.693 119.950 -0.084 0.000 2.141 703 F HA -0.417 4.052 4.527 -0.097 0.000 0.300 703 F C -0.231 175.500 175.800 -0.115 0.000 1.079 703 F CA 2.226 60.151 58.000 -0.125 0.000 1.264 703 F CB 0.038 38.887 39.000 -0.251 0.000 1.011 703 F HN 0.296 8.787 8.300 0.318 0.000 0.487 704 N N -3.102 114.918 118.700 -1.134 0.000 2.801 704 N HA -0.121 4.403 4.740 -0.361 0.000 0.280 704 N C -1.332 173.816 175.510 -0.603 0.000 0.835 704 N CA 0.871 53.495 53.050 -0.710 0.000 1.145 704 N CB 2.104 40.231 38.487 -0.599 0.000 1.516 704 N HN -0.097 7.098 8.380 -1.934 0.025 1.122 705 E N -4.272 115.437 120.200 -0.818 0.000 1.120 705 E HA -0.039 4.131 4.350 -0.299 0.000 0.204 705 E C -1.425 174.984 176.600 -0.320 0.000 0.979 705 E CA 0.628 56.785 56.400 -0.404 0.000 0.870 705 E CB -0.361 29.194 29.700 -0.242 0.000 4.872 705 E HN 0.154 7.631 8.360 -1.472 0.000 0.591 706 G N -2.162 106.413 108.800 -0.374 0.000 2.456 706 G HA2 -0.106 4.130 3.960 0.006 0.000 0.208 706 G HA3 -0.106 3.895 3.960 -0.133 -0.121 0.208 706 G C -0.006 174.842 174.900 -0.088 0.000 1.004 706 G CA -0.367 44.652 45.100 -0.136 0.000 0.791 706 G HN 0.041 8.007 8.290 -0.539 0.000 0.537 707 L N 0.493 121.670 121.223 -0.077 0.000 2.627 707 L HA 0.036 4.327 4.340 -0.082 0.000 0.233 707 L C 0.582 177.471 176.870 0.032 0.000 1.144 707 L CA -0.654 54.159 54.840 -0.045 0.000 0.892 707 L CB -0.175 41.848 42.059 -0.059 0.000 1.039 707 L HN -0.205 7.935 8.230 -0.149 0.000 0.442 708 G N -1.050 107.830 108.800 0.132 0.000 5.356 708 G HA2 -0.466 3.580 3.960 0.143 0.000 0.309 708 G HA3 -0.466 3.541 3.960 0.078 0.000 0.309 708 G C -0.761 174.259 174.900 0.199 0.000 1.451 708 G CA 0.242 45.431 45.100 0.148 0.000 0.978 708 G HN -0.144 8.162 8.290 0.197 0.102 0.771 709 M N -0.739 118.936 119.600 0.124 0.000 4.047 709 M HA -0.349 4.173 4.480 0.071 0.000 0.157 709 M C -1.696 174.651 176.300 0.080 0.000 1.532 709 M CA 0.337 55.696 55.300 0.099 0.000 1.097 709 M CB -0.657 32.022 32.600 0.132 0.000 1.346 709 M HN -0.341 7.975 8.290 0.087 0.026 0.190 710 L N -0.705 120.553 121.223 0.059 0.000 1.226 710 L HA -0.163 4.202 4.340 0.042 0.000 0.354 710 L C -1.840 175.062 176.870 0.054 0.000 0.952 710 L CA 0.120 54.992 54.840 0.053 0.000 1.219 710 L CB -0.737 41.358 42.059 0.060 0.000 0.389 710 L HN -0.096 8.164 8.230 0.050 0.000 0.187 711 Q N -1.068 118.762 119.800 0.050 0.000 2.515 711 Q HA -0.203 4.163 4.340 0.043 0.000 0.215 711 Q C -0.235 175.802 176.000 0.062 0.000 0.983 711 Q CA 0.833 56.665 55.803 0.049 0.000 0.905 711 Q CB -0.116 28.648 28.738 0.044 0.000 0.961 711 Q HN 0.003 8.301 8.270 0.047 0.000 0.503 712 E N -1.549 118.697 120.200 0.076 0.000 2.383 712 E HA -0.192 4.218 4.350 0.099 0.000 0.257 712 E C -0.812 175.847 176.600 0.097 0.000 1.079 712 E CA 0.483 56.942 56.400 0.098 0.000 0.934 712 E CB -0.670 29.103 29.700 0.121 0.000 0.978 712 E HN -0.062 8.252 8.360 0.076 0.091 0.462 713 Q N 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-0.108 61.903 62.300 -0.482 0.000 0.967 716 V CB 0.562 32.062 31.823 -0.538 0.000 0.988 716 V HN -0.250 7.819 8.190 -0.289 -0.052 0.473 717 L N 7.354 128.535 121.223 -0.071 0.000 2.298 717 L HA 0.568 4.867 4.340 -0.068 0.000 0.268 717 L C -0.966 175.850 176.870 -0.091 0.000 1.010 717 L CA -1.280 53.522 54.840 -0.063 0.000 0.812 717 L CB 2.668 44.690 42.059 -0.063 0.000 1.331 717 L HN 1.016 9.131 8.230 -0.020 0.103 0.450 718 K N -1.154 119.188 120.400 -0.097 0.000 2.123 718 K HA 0.293 4.666 4.320 -0.093 -0.108 0.248 718 K C -0.722 175.818 176.600 -0.099 0.000 0.969 718 K CA -1.179 55.053 56.287 -0.092 0.000 0.882 718 K CB 2.092 34.544 32.500 -0.079 0.000 1.080 718 K HN 0.084 8.275 8.250 -0.098 0.000 0.441 719 Q N 1.781 121.533 119.800 -0.081 0.000 2.193 719 Q HA 0.087 4.501 4.340 -0.099 -0.133 0.246 719 Q C -0.333 175.628 176.000 -0.065 0.000 0.959 719 Q CA -0.743 55.016 55.803 -0.072 0.000 0.904 719 Q CB 2.345 31.065 28.738 -0.030 0.000 1.238 719 Q HN -0.125 8.102 8.270 -0.072 0.000 0.469 720 T N -5.187 109.322 114.554 -0.075 0.000 2.762 720 T HA 0.353 4.670 4.350 -0.055 0.000 0.272 720 T C 0.585 175.249 174.700 -0.060 0.000 0.982 720 T CA -2.518 59.542 62.100 -0.068 0.000 1.013 720 T CB 2.277 71.096 68.868 -0.081 0.000 1.309 720 T HN 0.223 8.747 8.240 -0.094 -0.341 0.572 721 A N -1.292 121.495 122.820 -0.055 0.000 2.032 721 A HA -0.301 3.996 4.320 -0.039 0.000 0.221 721 A C 2.118 179.661 177.584 -0.069 0.000 1.165 721 A CA 3.025 55.032 52.037 -0.050 0.000 0.645 721 A CB -0.667 18.308 19.000 -0.043 0.000 0.807 721 A HN 0.551 8.670 8.150 -0.053 0.000 0.453 722 E N -2.074 118.069 120.200 -0.096 0.000 2.051 722 E HA -0.361 3.925 4.350 -0.106 0.000 0.192 722 E C 2.568 179.057 176.600 -0.186 0.000 0.991 722 E CA 3.367 59.684 56.400 -0.138 0.000 0.799 722 E CB -0.170 29.426 29.700 -0.173 0.000 0.748 722 E HN -0.469 7.805 8.360 -0.093 0.030 0.449 723 E N -0.551 119.544 120.200 -0.175 0.000 2.047 723 E HA -0.253 3.958 4.350 -0.232 0.000 0.191 723 E C 2.162 178.738 176.600 -0.041 0.000 0.987 723 E CA 2.838 59.177 56.400 -0.101 0.000 0.799 723 E CB -0.228 29.512 29.700 0.066 0.000 0.752 723 E HN -0.527 7.658 8.360 -0.151 0.084 0.449 724 K N -1.270 119.126 120.400 -0.006 0.000 2.152 724 K HA -0.366 3.977 4.320 0.038 0.000 0.206 724 K C 2.044 178.608 176.600 -0.060 0.000 1.048 724 K CA 3.108 59.391 56.287 -0.007 0.000 0.933 724 K CB -0.143 32.355 32.500 -0.004 0.000 0.721 724 K HN -0.466 7.777 8.250 -0.013 0.000 0.447 725 D N -1.213 119.143 120.400 -0.073 0.000 2.144 725 D HA -0.185 4.417 4.640 -0.064 0.000 0.200 725 D C 2.265 178.517 176.300 -0.079 0.000 0.978 725 D CA 2.935 56.893 54.000 -0.071 0.000 0.833 725 D CB 0.146 40.910 40.800 -0.061 0.000 0.961 725 D HN -0.402 7.812 8.370 -0.075 0.111 0.470 726 L N -1.936 119.229 121.223 -0.097 0.000 2.042 726 L HA -0.359 4.007 4.340 0.044 0.000 0.210 726 L C 1.842 178.718 176.870 0.011 0.000 1.076 726 L CA 2.531 57.362 54.840 -0.016 0.000 0.749 726 L CB -0.617 41.372 42.059 -0.117 0.000 0.893 726 L HN -0.769 7.283 8.230 -0.131 0.099 0.432 727 V N -0.672 119.146 119.914 -0.161 0.000 2.759 727 V HA -0.297 3.447 4.120 -0.627 0.000 0.256 727 V C 1.001 176.899 176.094 -0.326 0.000 1.080 727 V CA 3.368 65.475 62.300 -0.322 0.000 1.101 727 V CB -0.292 31.415 31.823 -0.194 0.000 0.698 727 V HN -0.608 7.445 8.190 -0.229 0.000 0.477 728 K N -1.242 119.042 120.400 -0.193 0.000 2.211 728 K HA -0.250 3.988 4.320 -0.137 0.000 0.204 728 K C 0.587 177.079 176.600 -0.180 0.000 1.047 728 K CA 2.304 58.501 56.287 -0.151 0.000 0.935 728 K CB 0.049 32.492 32.500 -0.095 0.000 0.728 728 K HN -0.453 7.555 8.250 -0.149 0.153 0.452 729 K N -3.739 116.528 120.400 -0.223 0.000 2.190 729 K HA -0.043 4.185 4.320 -0.153 0.000 0.202 729 K C 0.259 176.644 176.600 -0.359 0.000 1.045 729 K CA 0.299 56.462 56.287 -0.207 0.000 0.976 729 K CB 1.582 34.019 32.500 -0.105 0.000 0.849 729 K HN -0.820 7.154 8.250 -0.225 0.140 0.468 730 L N 0.000 120.769 121.223 -0.756 0.000 2.949 730 L HA 0.000 2.715 4.340 -2.708 0.000 0.249 730 L CA 0.000 54.136 54.840 -1.173 0.000 0.813 730 L CB 0.000 41.657 42.059 -0.670 0.000 0.961 730 L HN 0.000 7.738 8.230 -0.820 0.000 0.502