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 1dmz_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 3.972 3.960 0.020 0.000 0.244 573 G C 0.000 174.916 174.900 0.026 0.000 0.946 573 G CA 0.000 45.116 45.100 0.026 0.000 0.502 574 N N 0.060 118.776 118.700 0.028 0.000 2.463 574 N HA -0.023 4.731 4.740 0.024 0.000 0.181 574 N C 0.615 176.146 175.510 0.035 0.000 1.078 574 N CA 0.282 53.349 53.050 0.028 0.000 0.902 574 N CB 0.354 38.857 38.487 0.026 0.000 0.970 574 N HN -0.087 8.309 8.380 0.028 0.000 0.451 575 G N -2.673 106.154 108.800 0.045 0.000 2.370 575 G HA2 -0.297 3.694 3.960 0.052 0.000 0.174 575 G HA3 -0.297 3.694 3.960 0.052 0.000 0.174 575 G C -2.232 172.718 174.900 0.084 0.000 1.002 575 G CA -0.330 44.804 45.100 0.057 0.000 0.730 575 G HN 0.042 8.306 8.290 0.047 0.054 0.497 576 R N 0.025 120.570 120.500 0.074 0.000 2.202 576 R HA 0.017 4.401 4.340 0.073 0.000 0.334 576 R C -1.499 174.870 176.300 0.115 0.000 1.036 576 R CA -0.225 55.917 56.100 0.071 0.000 0.878 576 R CB 0.349 30.665 30.300 0.026 0.000 1.067 576 R HN -0.552 7.752 8.270 0.057 0.000 0.457 577 F N 7.097 127.025 119.950 -0.037 0.000 2.577 577 F HA 0.217 4.726 4.527 -0.029 0.000 0.276 577 F C -2.311 173.463 175.800 -0.044 0.000 1.032 577 F CA -0.256 57.722 58.000 -0.036 0.000 1.297 577 F CB 3.221 42.201 39.000 -0.034 0.000 1.061 577 F HN -0.325 8.156 8.300 0.227 -0.045 0.680 578 L N 0.459 121.141 121.223 -0.903 0.000 2.356 578 L HA 0.470 4.390 4.340 -0.904 -0.122 0.277 578 L C -2.213 174.418 176.870 -0.398 0.000 0.996 578 L CA -1.250 53.036 54.840 -0.925 0.000 0.822 578 L CB 3.115 44.477 42.059 -1.162 0.000 1.256 578 L HN -0.776 7.251 8.230 -0.338 0.000 0.413 579 T N 8.820 123.201 114.554 -0.288 0.000 2.743 579 T HA 0.247 4.605 4.350 -0.144 -0.094 0.292 579 T C -1.323 173.302 174.700 -0.125 0.000 0.972 579 T CA 0.111 62.112 62.100 -0.165 0.000 0.967 579 T CB 0.826 69.619 68.868 -0.125 0.000 0.926 579 T HN 0.879 8.808 8.240 -0.308 0.126 0.459 580 L N 8.946 130.122 121.223 -0.078 0.000 2.261 580 L HA 0.187 4.674 4.340 0.025 -0.132 0.289 580 L C -1.792 175.085 176.870 0.013 0.000 1.059 580 L CA -0.544 54.317 54.840 0.035 0.000 0.816 580 L CB 0.928 43.070 42.059 0.139 0.000 1.191 580 L HN 1.185 9.257 8.230 -0.089 0.105 0.431 581 K N 5.264 125.624 120.400 -0.067 0.000 2.404 581 K HA 0.627 4.844 4.320 -0.171 0.000 0.257 581 K C -2.185 174.185 176.600 -0.383 0.000 1.026 581 K CA -3.494 52.684 56.287 -0.182 0.000 0.951 581 K CB 1.941 34.364 32.500 -0.129 0.000 1.203 581 K HN 0.837 8.928 8.250 -0.043 0.134 0.446 582 P HA 0.705 4.723 4.420 -1.084 -0.248 0.279 582 P C -1.032 175.989 177.300 -0.466 0.000 1.239 582 P CA -0.817 61.669 63.100 -1.023 0.000 0.789 582 P CB 0.658 31.427 31.700 -1.552 0.000 0.933 583 L N 0.083 121.106 121.223 -0.333 0.000 2.211 583 L HA 0.594 4.821 4.340 -0.188 0.000 0.259 583 L C -0.447 176.329 176.870 -0.157 0.000 1.031 583 L CA -3.380 51.340 54.840 -0.201 0.000 0.877 583 L CB -1.290 40.675 42.059 -0.156 0.000 1.457 583 L HN -0.547 7.481 8.230 -0.337 0.000 0.466 584 P HA -0.148 4.218 4.420 -0.092 0.000 0.219 584 P C -0.161 177.088 177.300 -0.084 0.000 1.150 584 P CA 1.670 64.716 63.100 -0.091 0.000 0.814 584 P CB 0.408 32.066 31.700 -0.071 0.000 0.787 585 D N -3.365 116.984 120.400 -0.085 0.000 2.221 585 D HA -0.165 4.438 4.640 -0.062 0.000 0.204 585 D C -0.474 175.777 176.300 -0.082 0.000 0.982 585 D CA 1.838 55.792 54.000 -0.077 0.000 0.857 585 D CB -0.251 40.499 40.800 -0.084 0.000 0.934 585 D HN 0.068 8.384 8.370 -0.091 0.000 0.475 586 S N -1.817 113.824 115.700 -0.098 0.000 2.617 586 S HA 0.014 4.554 4.470 -0.077 -0.115 0.283 586 S C 0.463 174.994 174.600 -0.115 0.000 1.189 586 S CA -1.360 56.784 58.200 -0.094 0.000 1.036 586 S CB 2.304 65.448 63.200 -0.093 0.000 1.014 586 S HN -0.874 7.234 8.310 -0.112 0.135 0.522 587 I N 2.301 122.784 120.570 -0.145 0.000 2.657 587 I HA -0.267 3.801 4.170 -0.170 0.000 0.261 587 I C -1.034 175.003 176.117 -0.134 0.000 1.212 587 I CA 1.748 62.933 61.300 -0.192 0.000 1.453 587 I CB 0.430 38.200 38.000 -0.383 0.000 1.092 587 I HN 0.535 8.558 8.210 -0.147 0.099 0.452 588 I N -0.403 120.101 120.570 -0.111 0.000 2.297 588 I HA 0.012 4.137 4.170 -0.075 0.000 0.291 588 I C -1.449 174.552 176.117 -0.193 0.000 1.033 588 I CA -2.347 58.882 61.300 -0.118 0.000 1.253 588 I CB -1.414 36.538 38.000 -0.079 0.000 1.396 588 I HN -0.599 7.486 8.210 -0.102 0.064 0.476 589 Q N 4.421 124.134 119.800 -0.145 0.000 2.851 589 Q HA 0.197 4.555 4.340 -0.185 -0.129 0.331 589 Q C -1.468 174.457 176.000 -0.124 0.000 0.979 589 Q CA -1.555 54.161 55.803 -0.145 0.000 0.955 589 Q CB -0.608 28.070 28.738 -0.101 0.000 1.298 589 Q HN 0.394 8.601 8.270 -0.105 0.000 0.432 590 E N 1.021 121.125 120.200 -0.161 0.000 2.459 590 E HA 0.275 4.580 4.350 -0.076 0.000 0.275 590 E C -2.078 174.446 176.600 -0.127 0.000 0.987 590 E CA -1.785 54.552 56.400 -0.104 0.000 0.828 590 E CB 3.902 33.569 29.700 -0.056 0.000 1.428 590 E HN -0.364 7.849 8.360 -0.246 0.000 0.457 591 S N -0.080 115.581 115.700 -0.065 0.000 2.605 591 S HA 0.405 4.922 4.470 -0.099 -0.106 0.308 591 S C -1.151 173.458 174.600 0.015 0.000 1.113 591 S CA -0.951 57.216 58.200 -0.055 0.000 1.049 591 S CB 1.775 64.944 63.200 -0.052 0.000 1.001 591 S HN 0.090 8.380 8.310 -0.034 0.000 0.480 592 L N 4.499 125.757 121.223 0.057 0.000 2.322 592 L HA 0.341 4.767 4.340 0.144 0.000 0.269 592 L C -1.290 175.606 176.870 0.044 0.000 1.012 592 L CA -0.898 54.025 54.840 0.138 0.000 0.815 592 L CB 2.931 45.185 42.059 0.326 0.000 1.295 592 L HN 1.219 9.359 8.230 0.033 0.110 0.438 593 E N 0.085 120.306 120.200 0.034 0.000 2.220 593 E HA 0.290 4.696 4.350 -0.103 -0.118 0.256 593 E C -1.005 175.517 176.600 -0.130 0.000 0.881 593 E CA -1.305 55.060 56.400 -0.058 0.000 0.766 593 E CB 1.273 30.968 29.700 -0.010 0.000 1.187 593 E HN 0.151 8.580 8.360 0.115 0.000 0.419 594 I N 5.673 126.077 120.570 -0.277 0.000 2.483 594 I HA -0.160 3.716 4.170 -0.491 0.000 0.291 594 I C -0.877 175.235 176.117 -0.008 0.000 1.112 594 I CA 0.163 61.278 61.300 -0.307 0.000 1.350 594 I CB 0.398 38.198 38.000 -0.332 0.000 1.419 594 I HN 0.618 8.658 8.210 -0.284 0.000 0.523 595 Q N 8.624 128.449 119.800 0.042 0.000 2.257 595 Q HA -0.209 4.281 4.340 0.094 -0.093 0.273 595 Q C -0.413 175.663 176.000 0.126 0.000 1.153 595 Q CA 0.370 56.230 55.803 0.096 0.000 0.922 595 Q CB -0.268 28.525 28.738 0.091 0.000 1.242 595 Q HN 0.340 8.634 8.270 0.041 0.000 0.409 596 Q N 6.870 126.791 119.800 0.202 0.000 3.651 596 Q HA -0.384 3.977 4.340 0.034 0.000 0.350 596 Q C -0.112 175.848 176.000 -0.066 0.000 1.182 596 Q CA 1.875 57.719 55.803 0.068 0.000 1.149 596 Q CB -0.726 28.037 28.738 0.043 0.000 1.015 596 Q HN 0.335 8.767 8.270 0.240 -0.018 0.445 597 G N 0.377 109.120 108.800 -0.094 0.000 2.141 597 G HA2 -0.292 3.582 3.960 -0.143 0.000 0.164 597 G HA3 -0.292 3.617 3.960 -0.085 0.000 0.164 597 G C -0.949 173.944 174.900 -0.013 0.000 1.009 597 G CA -0.527 44.519 45.100 -0.090 0.000 0.677 597 G HN 0.292 8.548 8.290 -0.057 0.000 0.508 598 V N 1.099 121.034 119.914 0.034 0.000 2.370 598 V HA -0.149 4.026 4.120 0.091 0.000 0.257 598 V C -1.651 174.496 176.094 0.089 0.000 1.064 598 V CA 0.227 62.579 62.300 0.087 0.000 0.975 598 V CB 0.186 32.077 31.823 0.113 0.000 1.067 598 V HN -0.571 7.650 8.190 0.050 0.000 0.485 599 N N 8.727 127.465 118.700 0.063 0.000 2.336 599 N HA 0.356 5.146 4.740 0.083 0.000 0.290 599 N C -2.441 173.087 175.510 0.031 0.000 1.058 599 N CA -2.642 50.438 53.050 0.049 0.000 0.865 599 N CB 2.295 40.763 38.487 -0.032 0.000 1.581 599 N HN -0.494 7.920 8.380 0.057 0.000 0.480 600 P HA 0.223 4.797 4.420 0.113 -0.086 0.283 600 P C -2.208 174.892 177.300 -0.334 0.000 1.271 600 P CA -0.674 62.338 63.100 -0.146 0.000 0.841 600 P CB 1.654 33.113 31.700 -0.401 0.000 1.122 601 F N 1.005 120.785 119.950 -0.284 0.000 2.388 601 F HA 0.192 4.572 4.527 -0.245 0.000 0.358 601 F C -1.702 173.985 175.800 -0.189 0.000 1.122 601 F CA -1.175 56.697 58.000 -0.213 0.000 1.056 601 F CB 2.299 41.312 39.000 0.021 0.000 1.155 601 F HN 0.776 9.094 8.300 0.243 0.128 0.461 602 F N 5.949 125.835 119.950 -0.106 0.000 2.375 602 F HA 0.067 4.711 4.527 0.195 0.000 0.333 602 F C -1.062 174.695 175.800 -0.071 0.000 1.104 602 F CA -0.501 57.498 58.000 -0.002 0.000 1.149 602 F CB 1.361 40.322 39.000 -0.066 0.000 1.190 602 F HN 0.262 8.215 8.300 -0.578 0.000 0.533 603 I N -3.342 117.376 120.570 0.246 0.000 2.656 603 I HA 0.511 4.907 4.170 0.062 -0.189 0.292 603 I C -1.220 174.961 176.117 0.108 0.000 1.144 603 I CA -1.146 60.222 61.300 0.113 0.000 1.038 603 I CB 3.991 42.033 38.000 0.069 0.000 1.244 603 I HN 0.601 9.027 8.210 0.361 0.000 0.420 604 G N 2.128 110.966 108.800 0.064 0.000 2.325 604 G HA2 0.156 4.131 3.960 0.006 0.000 0.295 604 G HA3 0.156 4.351 3.960 0.081 -0.186 0.295 604 G C -1.881 173.044 174.900 0.041 0.000 1.274 604 G CA 0.950 46.080 45.100 0.050 0.000 0.857 604 G HN -0.530 7.795 8.290 0.059 0.000 0.499 605 R N -0.082 120.446 120.500 0.047 0.000 2.092 605 R HA -0.125 4.456 4.340 0.054 -0.208 0.231 605 R C 0.174 176.502 176.300 0.047 0.000 1.119 605 R CA 1.044 57.177 56.100 0.055 0.000 0.970 605 R CB 0.309 30.652 30.300 0.071 0.000 0.864 605 R HN -0.346 7.902 8.270 0.058 0.057 0.440 606 S N -1.368 114.355 115.700 0.039 0.000 2.474 606 S HA 0.114 4.600 4.470 0.028 0.000 0.276 606 S C 0.607 175.222 174.600 0.026 0.000 1.227 606 S CA -0.281 57.935 58.200 0.027 0.000 1.050 606 S CB 0.574 63.781 63.200 0.012 0.000 0.939 606 S HN -0.243 8.092 8.310 0.041 0.000 0.490 607 E N 7.780 127.996 120.200 0.027 0.000 2.331 607 E HA -0.323 4.050 4.350 0.038 0.000 0.199 607 E C -0.096 176.513 176.600 0.014 0.000 1.008 607 E CA 2.151 58.567 56.400 0.028 0.000 0.843 607 E CB -0.694 29.023 29.700 0.029 0.000 0.761 607 E HN 0.725 9.101 8.360 0.027 0.000 0.507 608 D N -1.715 118.688 120.400 0.005 0.000 2.172 608 D HA -0.201 4.437 4.640 -0.003 0.000 0.196 608 D C 0.338 176.634 176.300 -0.006 0.000 0.999 608 D CA 1.910 55.905 54.000 -0.008 0.000 0.856 608 D CB -0.156 40.629 40.800 -0.026 0.000 0.934 608 D HN -0.119 8.189 8.370 0.007 0.065 0.453 609 C N -3.328 115.974 119.300 0.003 0.000 2.689 609 C HA -0.188 4.338 4.460 0.111 0.000 0.409 609 C C 0.184 175.133 174.990 -0.069 0.000 1.293 609 C CA 1.276 60.322 59.018 0.046 0.000 2.136 609 C CB 0.945 28.737 27.740 0.086 0.000 2.719 609 C HN -0.594 7.624 8.230 0.006 0.016 0.644 610 N N 0.759 119.335 118.700 -0.208 0.000 2.513 610 N HA -0.218 4.353 4.740 -0.281 0.000 0.187 610 N C -0.545 174.464 175.510 -0.835 0.000 1.056 610 N CA 2.366 55.042 53.050 -0.623 0.000 0.907 610 N CB 0.260 38.079 38.487 -1.114 0.000 0.954 610 N HN 0.309 8.687 8.380 -0.004 0.000 0.445 611 C N -1.072 117.907 119.300 -0.536 0.000 2.507 611 C HA 0.096 4.662 4.460 0.177 0.000 0.319 611 C C -1.646 173.397 174.990 0.088 0.000 1.208 611 C CA -1.626 57.365 59.018 -0.045 0.000 1.619 611 C CB 2.051 29.850 27.740 0.098 0.000 2.230 611 C HN 0.072 7.921 8.230 -0.377 0.155 0.492 612 K N 7.169 127.692 120.400 0.205 0.000 2.307 612 K HA 0.156 4.539 4.320 0.106 0.000 0.263 612 K C -1.732 175.010 176.600 0.236 0.000 0.973 612 K CA -1.031 55.354 56.287 0.162 0.000 0.846 612 K CB 1.069 33.641 32.500 0.120 0.000 1.100 612 K HN 0.260 8.689 8.250 0.298 0.000 0.438 613 I N 4.151 124.817 120.570 0.161 0.000 2.531 613 I HA 0.193 4.472 4.170 0.183 0.000 0.283 613 I C -2.299 173.853 176.117 0.058 0.000 1.083 613 I CA -0.591 60.798 61.300 0.149 0.000 1.071 613 I CB 3.621 41.702 38.000 0.135 0.000 1.210 613 I HN 0.079 8.355 8.210 0.109 0.000 0.450 614 E N 7.866 128.082 120.200 0.028 0.000 2.001 614 E HA -0.044 4.333 4.350 0.045 0.000 0.279 614 E C -1.745 174.847 176.600 -0.013 0.000 1.045 614 E CA -0.296 56.117 56.400 0.020 0.000 0.833 614 E CB 0.606 30.315 29.700 0.014 0.000 1.077 614 E HN 0.308 8.680 8.360 0.021 0.000 0.397 615 D N 6.442 126.883 120.400 0.068 0.000 2.476 615 D HA 0.227 4.988 4.640 0.202 0.000 0.251 615 D C -0.272 176.255 176.300 0.379 0.000 1.291 615 D CA -0.807 53.340 54.000 0.246 0.000 0.939 615 D CB 2.613 43.496 40.800 0.138 0.000 1.221 615 D HN -0.314 8.102 8.370 0.076 0.000 0.567 616 N N 4.075 123.054 118.700 0.464 0.000 2.111 616 N HA -0.422 4.414 4.740 0.160 0.000 0.197 616 N C 0.680 176.278 175.510 0.147 0.000 1.011 616 N CA 3.115 56.292 53.050 0.211 0.000 0.880 616 N CB 0.369 38.925 38.487 0.115 0.000 1.031 616 N HN 0.465 9.252 8.380 0.678 0.000 0.444 617 R N -4.458 116.137 120.500 0.159 0.000 2.240 617 R HA -0.113 4.281 4.340 0.089 0.000 0.203 617 R C -0.307 176.117 176.300 0.206 0.000 1.011 617 R CA 0.012 56.190 56.100 0.130 0.000 1.007 617 R CB 0.216 30.565 30.300 0.082 0.000 0.911 617 R HN -0.235 8.160 8.270 0.222 0.008 0.468 618 L N 0.854 122.194 121.223 0.195 0.000 2.369 618 L HA 0.025 4.623 4.340 0.208 -0.133 0.279 618 L C -0.658 176.319 176.870 0.178 0.000 1.108 618 L CA 0.028 54.921 54.840 0.089 0.000 0.852 618 L CB 0.745 42.713 42.059 -0.151 0.000 1.169 618 L HN -0.252 7.944 8.230 0.231 0.173 0.452 619 S N 5.663 121.588 115.700 0.376 0.000 2.569 619 S HA -0.206 4.350 4.470 0.144 0.000 0.274 619 S C 1.032 175.723 174.600 0.152 0.000 1.353 619 S CA 0.349 58.673 58.200 0.208 0.000 1.023 619 S CB 1.116 64.421 63.200 0.176 0.000 0.876 619 S HN -0.110 8.690 8.310 0.816 0.000 0.540 620 R N 0.865 121.419 120.500 0.090 0.000 2.073 620 R HA -0.261 4.111 4.340 0.059 0.003 0.234 620 R C 1.360 177.710 176.300 0.084 0.000 1.134 620 R CA 3.685 59.821 56.100 0.061 0.000 0.952 620 R CB -0.103 30.208 30.300 0.017 0.000 0.850 620 R HN 0.555 8.868 8.270 0.072 0.000 0.433 621 V N -5.354 114.610 119.914 0.084 0.000 3.647 621 V HA -0.042 4.190 4.120 0.186 0.000 0.279 621 V C 0.088 176.302 176.094 0.200 0.000 1.314 621 V CA -0.593 61.790 62.300 0.138 0.000 1.125 621 V CB -0.551 31.298 31.823 0.043 0.000 0.907 621 V HN -0.259 7.968 8.190 0.061 0.000 0.434 622 H N 1.345 120.426 119.070 0.018 0.000 2.346 622 H HA -0.419 4.155 4.556 -0.095 -0.074 0.285 622 H C -1.320 173.888 175.328 -0.200 0.000 1.123 622 H CA 3.250 59.245 56.048 -0.089 0.000 1.182 622 H CB 0.126 29.849 29.762 -0.065 0.000 1.351 622 H HN -0.077 8.190 8.280 0.216 0.143 0.475 623 C N -6.713 112.699 119.300 0.188 0.000 2.797 623 C HA 0.693 5.181 4.460 -0.156 -0.122 0.306 623 C C -2.062 173.063 174.990 0.224 0.000 1.207 623 C CA -3.173 55.887 59.018 0.071 0.000 1.507 623 C CB 2.957 30.814 27.740 0.194 0.000 2.028 623 C HN -0.250 8.109 8.230 0.231 0.009 0.475 624 F N -2.403 117.619 119.950 0.119 0.000 2.601 624 F HA 0.860 5.616 4.527 0.184 -0.118 0.309 624 F C -2.771 173.155 175.800 0.209 0.000 1.089 624 F CA -2.775 55.325 58.000 0.166 0.000 0.940 624 F CB 3.471 42.575 39.000 0.174 0.000 1.273 624 F HN 0.911 8.935 8.300 -0.460 0.000 0.450 625 I N 1.031 121.926 120.570 0.541 0.000 2.321 625 I HA 0.266 4.765 4.170 0.361 -0.113 0.291 625 I C -1.777 174.683 176.117 0.572 0.000 0.998 625 I CA -0.799 60.778 61.300 0.461 0.000 1.227 625 I CB 1.380 39.593 38.000 0.355 0.000 1.368 625 I HN 0.924 9.347 8.210 0.564 0.125 0.466 626 F N 9.119 129.326 119.950 0.427 0.000 2.538 626 F HA 0.487 5.178 4.527 0.273 0.000 0.325 626 F C -2.799 173.186 175.800 0.309 0.000 1.066 626 F CA -2.477 55.747 58.000 0.374 0.000 0.946 626 F CB 4.459 43.775 39.000 0.527 0.000 1.199 626 F HN 0.959 9.635 8.300 0.627 0.000 0.473 627 K N 5.246 125.043 120.400 -1.007 0.000 2.324 627 K HA 0.544 4.794 4.320 -0.355 -0.143 0.253 627 K C -1.736 174.202 176.600 -1.105 0.000 0.932 627 K CA -1.552 54.297 56.287 -0.730 0.000 0.799 627 K CB 2.732 35.027 32.500 -0.340 0.000 1.154 627 K HN 0.191 7.963 8.250 -1.051 -0.152 0.425 628 K N 3.187 123.364 120.400 -0.373 0.000 2.444 628 K HA 0.334 4.575 4.320 -0.131 0.000 0.252 628 K C -2.480 174.156 176.600 0.059 0.000 0.993 628 K CA -2.143 54.103 56.287 -0.068 0.000 0.847 628 K CB 4.040 36.704 32.500 0.274 0.000 1.340 628 K HN 1.068 9.158 8.250 -0.075 0.115 0.446 629 R N 3.070 123.616 120.500 0.076 0.000 2.296 629 R HA 0.236 4.929 4.340 0.079 -0.306 0.323 629 R C -0.702 175.687 176.300 0.149 0.000 1.067 629 R CA -0.112 56.044 56.100 0.093 0.000 0.946 629 R CB -1.358 28.985 30.300 0.071 0.000 0.991 629 R HN 0.324 8.643 8.270 0.082 0.000 0.448 630 H N 6.808 125.931 119.070 0.087 0.000 3.107 630 H HA -0.217 4.419 4.556 0.133 0.000 0.301 630 H C -0.804 174.582 175.328 0.097 0.000 0.981 630 H CA 0.391 56.492 56.048 0.087 0.000 1.443 630 H CB 1.828 31.609 29.762 0.031 0.000 1.479 630 H HN 0.290 8.611 8.280 0.243 0.105 0.564 631 A N 7.477 130.456 122.820 0.265 0.000 2.391 631 A HA 0.097 4.515 4.320 0.163 0.000 0.316 631 A C -0.748 176.988 177.584 0.254 0.000 1.381 631 A CA -0.797 51.359 52.037 0.199 0.000 0.998 631 A CB -0.109 18.950 19.000 0.098 0.000 1.147 631 A HN 0.276 8.504 8.150 0.130 0.000 0.545 632 V N 4.737 124.775 119.914 0.206 0.000 3.566 632 V HA -0.171 4.058 4.120 0.181 0.000 0.301 632 V C 1.523 177.689 176.094 0.120 0.000 1.105 632 V CA -0.276 62.118 62.300 0.156 0.000 1.142 632 V CB 1.531 33.414 31.823 0.101 0.000 1.107 632 V HN -0.122 8.174 8.190 0.176 0.000 0.481 633 G N 2.710 111.569 108.800 0.099 0.000 3.717 633 G HA2 0.026 4.032 3.960 0.076 0.000 0.258 633 G HA3 0.026 4.031 3.960 0.075 0.000 0.258 633 G C -1.482 173.456 174.900 0.064 0.000 1.088 633 G CA -0.803 44.344 45.100 0.078 0.000 1.737 633 G HN 0.187 8.534 8.290 0.096 0.000 0.648 634 K N 0.202 120.639 120.400 0.061 0.000 6.527 634 K HA -0.268 4.081 4.320 0.048 0.000 0.707 634 K C -1.303 175.331 176.600 0.057 0.000 2.023 634 K CA 0.003 56.321 56.287 0.052 0.000 1.629 634 K CB 0.939 33.465 32.500 0.044 0.000 1.835 634 K HN -0.446 7.775 8.250 0.067 0.069 0.314 635 S N 4.789 120.523 115.700 0.056 0.000 2.642 635 S HA 0.052 4.569 4.470 0.078 0.000 0.309 635 S C 0.421 175.063 174.600 0.070 0.000 1.125 635 S CA 0.385 58.625 58.200 0.068 0.000 1.055 635 S CB 0.215 63.450 63.200 0.059 0.000 1.157 635 S HN 0.345 8.685 8.310 0.050 0.000 0.513 636 M N 7.612 127.267 119.600 0.092 0.000 3.057 636 M HA 0.065 4.551 4.480 0.010 0.000 0.246 636 M C -1.641 174.717 176.300 0.096 0.000 1.289 636 M CA 0.085 55.423 55.300 0.063 0.000 1.161 636 M CB -1.246 31.399 32.600 0.075 0.000 1.302 636 M HN 0.767 9.120 8.290 0.106 0.000 0.483 637 Y N -1.616 118.688 120.300 0.007 0.000 2.738 637 Y HA -0.002 4.550 4.550 0.004 0.000 0.322 637 Y C -1.515 174.387 175.900 0.002 0.000 1.570 637 Y CA -0.285 57.817 58.100 0.004 0.000 1.091 637 Y CB 1.888 40.350 38.460 0.004 0.000 3.334 637 Y HN -0.702 7.553 8.280 0.125 0.100 0.320 638 E N 1.526 121.934 120.200 0.346 0.000 2.070 638 E HA 0.245 4.660 4.350 0.109 0.000 0.261 638 E C -1.229 175.428 176.600 0.095 0.000 0.926 638 E CA 0.171 56.665 56.400 0.157 0.000 0.760 638 E CB -0.247 29.541 29.700 0.146 0.000 1.133 638 E HN 0.077 8.774 8.360 0.561 0.000 0.420 639 S N 4.503 120.244 115.700 0.068 0.000 2.569 639 S HA 0.466 4.945 4.470 0.014 0.000 0.280 639 S C -1.782 172.827 174.600 0.015 0.000 1.111 639 S CA -2.387 55.831 58.200 0.030 0.000 0.887 639 S CB 1.444 64.666 63.200 0.036 0.000 1.095 639 S HN -0.096 8.258 8.310 0.073 0.000 0.476 640 P HA 0.020 4.431 4.420 -0.014 0.000 0.327 640 P C -0.582 176.706 177.300 -0.020 0.000 1.342 640 P CA -0.268 62.818 63.100 -0.022 0.000 0.761 640 P CB 0.410 32.081 31.700 -0.049 0.000 1.675 641 A N -4.694 118.101 122.820 -0.042 0.000 2.790 641 A HA -0.363 3.932 4.320 -0.041 0.000 0.277 641 A C 0.179 177.775 177.584 0.020 0.000 1.435 641 A CA 1.264 53.284 52.037 -0.029 0.000 0.877 641 A CB -1.323 17.652 19.000 -0.042 0.000 1.007 641 A HN 0.198 8.309 8.150 -0.065 0.000 0.613 642 Q N 0.186 119.999 119.800 0.021 0.000 3.034 642 Q HA -0.250 4.115 4.340 0.043 0.000 0.249 642 Q C 0.066 176.097 176.000 0.052 0.000 1.282 642 Q CA -0.285 55.540 55.803 0.037 0.000 0.918 642 Q CB -1.439 27.315 28.738 0.026 0.000 1.772 642 Q HN -0.055 8.175 8.270 0.007 0.044 0.498 643 G N 1.796 110.644 108.800 0.080 0.000 3.320 643 G HA2 -0.371 3.947 3.960 0.153 0.000 0.430 643 G HA3 -0.371 3.642 3.960 0.089 0.000 0.430 643 G C -1.537 173.423 174.900 0.101 0.000 0.806 643 G CA 0.435 45.599 45.100 0.108 0.000 0.746 643 G HN 0.442 8.719 8.290 0.083 0.063 0.414 644 L N 3.279 124.592 121.223 0.151 0.000 2.532 644 L HA 0.188 4.569 4.340 0.069 0.000 0.245 644 L C -1.915 175.037 176.870 0.137 0.000 1.319 644 L CA -0.921 53.993 54.840 0.123 0.000 1.365 644 L CB 3.049 45.192 42.059 0.139 0.000 1.736 644 L HN -0.547 7.816 8.230 0.221 0.000 0.517 645 D N -0.911 119.548 120.400 0.099 0.000 2.344 645 D HA 0.344 5.150 4.640 0.040 -0.142 0.239 645 D C -1.454 174.880 176.300 0.056 0.000 1.064 645 D CA -0.244 53.775 54.000 0.032 0.000 0.829 645 D CB 2.311 43.054 40.800 -0.094 0.000 1.129 645 D HN 0.465 8.770 8.370 0.081 0.115 0.506 646 D N 3.313 123.707 120.400 -0.009 0.000 2.198 646 D HA 0.400 4.931 4.640 -0.182 0.000 0.247 646 D C -1.327 174.765 176.300 -0.347 0.000 1.010 646 D CA -1.944 51.903 54.000 -0.256 0.000 0.880 646 D CB 4.057 44.548 40.800 -0.515 0.000 1.209 646 D HN 1.059 9.327 8.370 0.035 0.122 0.451 647 I N -2.953 117.366 120.570 -0.417 0.000 2.359 647 I HA 0.564 4.762 4.170 -0.150 -0.119 0.294 647 I C -1.584 174.266 176.117 -0.446 0.000 0.987 647 I CA -1.193 59.953 61.300 -0.257 0.000 1.225 647 I CB 1.297 39.292 38.000 -0.008 0.000 1.366 647 I HN 0.102 8.089 8.210 -0.372 0.000 0.466 648 W N 5.523 126.877 121.300 0.090 0.000 2.411 648 W HA 0.575 5.494 4.660 0.125 -0.184 0.317 648 W C -1.061 175.589 176.519 0.219 0.000 1.030 648 W CA -2.327 55.118 57.345 0.166 0.000 1.239 648 W CB 2.128 31.725 29.460 0.227 0.000 1.304 648 W HN 1.254 9.490 8.180 0.301 0.124 0.437 649 Y N 5.579 126.040 120.300 0.270 0.000 2.486 649 Y HA 0.119 4.721 4.550 0.087 0.000 0.348 649 Y C -1.619 174.298 175.900 0.029 0.000 1.000 649 Y CA -0.458 57.718 58.100 0.126 0.000 1.253 649 Y CB 0.321 38.851 38.460 0.117 0.000 1.140 649 Y HN 1.003 9.508 8.280 0.505 0.078 0.526 650 C N 10.863 129.658 119.300 -0.841 0.000 2.251 650 C HA 0.665 4.996 4.460 -0.650 -0.261 0.323 650 C C -1.237 173.058 174.990 -1.159 0.000 1.241 650 C CA -1.549 56.837 59.018 -1.053 0.000 1.601 650 C CB 1.708 28.590 27.740 -1.430 0.000 2.251 650 C HN 0.945 8.738 8.230 -0.728 0.000 0.488 651 H N 8.936 127.444 119.070 -0.937 0.000 2.679 651 H HA -0.181 4.120 4.556 -0.425 0.000 0.369 651 H C -0.918 174.230 175.328 -0.300 0.000 1.178 651 H CA 1.992 57.730 56.048 -0.516 0.000 1.419 651 H CB 1.745 31.314 29.762 -0.322 0.000 1.458 651 H HN 0.798 8.707 8.280 -0.620 0.000 0.605 652 T N 2.708 116.922 114.554 -0.566 0.000 3.211 652 T HA 0.163 4.563 4.350 -0.032 -0.069 0.261 652 T C -0.123 174.348 174.700 -0.382 0.000 0.880 652 T CA 0.270 62.239 62.100 -0.218 0.000 0.903 652 T CB 2.132 70.983 68.868 -0.028 0.000 1.264 652 T HN 0.562 7.955 8.240 -1.319 0.055 0.532 653 G N 1.272 109.432 108.800 -1.068 0.000 2.516 653 G HA2 0.105 3.850 3.960 -0.359 0.000 0.276 653 G HA3 0.105 3.115 3.960 -1.584 0.000 0.276 653 G C -0.064 174.614 174.900 -0.370 0.000 1.390 653 G CA -0.384 44.164 45.100 -0.919 0.000 1.050 653 G HN -0.245 6.944 8.290 -1.659 0.106 0.519 654 T N 0.183 114.669 114.554 -0.113 0.000 3.057 654 T HA -0.014 4.361 4.350 0.043 0.000 0.254 654 T C 0.684 175.480 174.700 0.160 0.000 1.094 654 T CA 2.290 64.425 62.100 0.059 0.000 1.088 654 T CB 0.361 69.262 68.868 0.054 0.000 0.934 654 T HN 0.299 8.502 8.240 -0.062 0.000 0.497 655 N N -0.318 118.583 118.700 0.335 0.000 2.635 655 N HA -0.233 4.665 4.740 0.264 0.000 0.191 655 N C -0.621 175.071 175.510 0.304 0.000 1.155 655 N CA 1.389 54.667 53.050 0.380 0.000 0.927 655 N CB 0.072 38.883 38.487 0.541 0.000 0.976 655 N HN 0.215 8.855 8.380 0.433 0.000 0.448 656 V N -4.212 115.789 119.914 0.145 0.000 3.587 656 V HA -0.400 3.246 4.120 -0.790 0.000 0.513 656 V C -2.597 173.286 176.094 -0.352 0.000 0.682 656 V CA 0.987 63.060 62.300 -0.379 0.000 2.067 656 V CB 1.019 32.716 31.823 -0.210 0.000 2.487 656 V HN -0.810 7.414 8.190 0.236 0.107 0.511 657 S N 0.839 116.153 115.700 -0.644 0.000 2.536 657 S HA 0.380 5.027 4.470 0.295 0.000 0.298 657 S C -2.004 172.378 174.600 -0.364 0.000 1.083 657 S CA -0.949 57.185 58.200 -0.109 0.000 0.995 657 S CB 2.970 66.208 63.200 0.063 0.000 1.058 657 S HN 0.023 7.851 8.310 -0.804 0.000 0.488 658 Y N 0.823 121.160 120.300 0.062 0.000 2.386 658 Y HA 0.390 5.061 4.550 -0.074 -0.165 0.334 658 Y C -1.804 174.007 175.900 -0.148 0.000 1.002 658 Y CA -0.748 57.327 58.100 -0.042 0.000 1.068 658 Y CB 3.948 42.422 38.460 0.024 0.000 1.203 658 Y HN -0.045 8.362 8.280 0.212 0.000 0.443 659 L N 3.641 124.796 121.223 -0.114 0.000 2.377 659 L HA 0.251 4.505 4.340 -0.143 0.000 0.270 659 L C -1.033 175.774 176.870 -0.105 0.000 0.991 659 L CA -0.441 54.270 54.840 -0.215 0.000 0.851 659 L CB 2.458 44.173 42.059 -0.574 0.000 1.218 659 L HN -0.078 8.064 8.230 -0.148 0.000 0.420 660 N N 6.189 124.865 118.700 -0.040 0.000 3.797 660 N HA -0.396 4.332 4.740 -0.021 0.000 0.211 660 N C -0.455 175.061 175.510 0.011 0.000 0.241 660 N CA 3.575 56.622 53.050 -0.005 0.000 2.596 660 N CB -0.770 37.743 38.487 0.043 0.000 1.344 660 N HN 0.397 8.747 8.380 -0.051 0.000 0.365 661 N N -0.161 118.567 118.700 0.047 0.000 2.381 661 N HA 0.131 4.912 4.740 0.068 0.000 0.257 661 N C -2.049 173.529 175.510 0.114 0.000 1.409 661 N CA 0.183 53.279 53.050 0.077 0.000 0.836 661 N CB 1.777 40.307 38.487 0.071 0.000 1.384 661 N HN 0.166 8.560 8.380 0.055 0.019 0.490 662 N N 0.713 119.457 118.700 0.073 0.000 2.443 662 N HA 0.206 5.022 4.740 0.126 0.000 0.269 662 N C -1.679 173.824 175.510 -0.012 0.000 0.985 662 N CA -0.404 52.678 53.050 0.054 0.000 0.921 662 N CB 2.662 41.169 38.487 0.033 0.000 1.195 662 N HN -0.148 8.126 8.380 0.008 0.111 0.492 663 R N 5.689 126.216 120.500 0.045 0.000 2.441 663 R HA 0.282 4.408 4.340 -0.557 -0.119 0.284 663 R C -1.212 174.931 176.300 -0.261 0.000 1.070 663 R CA 0.069 56.046 56.100 -0.206 0.000 1.047 663 R CB 0.948 31.262 30.300 0.024 0.000 1.016 663 R HN 0.467 8.802 8.270 0.107 0.000 0.477 664 M N 5.398 124.736 119.600 -0.436 0.000 2.758 664 M HA 0.139 4.527 4.480 -0.154 0.000 0.281 664 M C -1.184 174.902 176.300 -0.356 0.000 1.082 664 M CA -1.106 54.019 55.300 -0.292 0.000 0.866 664 M CB 3.614 36.053 32.600 -0.268 0.000 1.662 664 M HN 0.521 8.378 8.290 -0.721 0.000 0.515 665 I N -7.639 112.737 120.570 -0.323 0.000 3.631 665 I HA 0.409 4.386 4.170 -0.321 0.000 0.294 665 I C -1.603 174.331 176.117 -0.305 0.000 1.154 665 I CA -2.612 58.511 61.300 -0.295 0.000 1.092 665 I CB 2.536 40.449 38.000 -0.146 0.000 1.367 665 I HN -0.034 8.021 8.210 -0.257 0.000 0.470 666 Q N 3.275 123.005 119.800 -0.117 0.000 2.452 666 Q HA -0.149 4.480 4.340 0.241 -0.144 0.230 666 Q C -0.001 176.025 176.000 0.042 0.000 1.180 666 Q CA 0.273 56.102 55.803 0.043 0.000 0.914 666 Q CB -0.996 27.744 28.738 0.003 0.000 1.408 666 Q HN 0.070 8.279 8.270 -0.102 0.000 0.520 667 G N 5.526 114.376 108.800 0.084 0.000 2.629 667 G HA2 -0.284 3.846 3.960 0.009 0.000 0.154 667 G HA3 -0.284 3.681 3.960 0.009 0.000 0.154 667 G C -1.805 173.073 174.900 -0.037 0.000 1.077 667 G CA -0.342 44.764 45.100 0.011 0.000 0.831 667 G HN -0.101 8.261 8.290 0.235 0.069 0.495 668 T N -3.031 111.482 114.554 -0.068 0.000 2.885 668 T HA 0.491 4.895 4.350 -0.052 -0.085 0.285 668 T C -1.896 172.740 174.700 -0.107 0.000 1.019 668 T CA -2.021 60.037 62.100 -0.070 0.000 1.010 668 T CB 3.048 71.880 68.868 -0.060 0.000 1.022 668 T HN -0.652 7.559 8.240 -0.049 0.000 0.466 669 K N 2.798 123.177 120.400 -0.034 0.000 2.164 669 K HA 0.385 4.779 4.320 -0.074 -0.118 0.258 669 K C -2.478 174.278 176.600 0.260 0.000 0.951 669 K CA -1.371 54.928 56.287 0.019 0.000 0.844 669 K CB 3.433 35.897 32.500 -0.059 0.000 1.099 669 K HN 1.095 9.189 8.250 -0.019 0.145 0.435 670 F N 4.413 124.506 119.950 0.238 0.000 2.601 670 F HA 0.295 5.034 4.527 0.353 0.000 0.309 670 F C -2.323 173.728 175.800 0.419 0.000 1.089 670 F CA -1.203 57.010 58.000 0.354 0.000 0.940 670 F CB 4.647 43.814 39.000 0.279 0.000 1.273 670 F HN 0.189 8.632 8.300 0.408 0.102 0.450 671 L N 2.362 123.496 121.223 -0.150 0.000 2.439 671 L HA 0.119 3.979 4.340 -1.013 -0.128 0.269 671 L C -1.458 175.373 176.870 -0.065 0.000 1.179 671 L CA 0.205 54.739 54.840 -0.510 0.000 0.828 671 L CB 1.474 43.106 42.059 -0.710 0.000 1.106 671 L HN 0.564 8.338 8.230 -0.760 0.000 0.467 672 L N 4.180 125.309 121.223 -0.156 0.000 2.316 672 L HA 0.458 5.094 4.340 0.134 -0.215 0.280 672 L C -1.175 175.704 176.870 0.014 0.000 1.006 672 L CA -1.322 53.533 54.840 0.026 0.000 0.836 672 L CB 0.904 42.983 42.059 0.033 0.000 1.221 672 L HN -0.378 7.605 8.230 -0.412 0.000 0.418 673 Q N 1.770 121.607 119.800 0.061 0.000 2.162 673 Q HA 0.040 4.483 4.340 0.120 -0.032 0.197 673 Q C -0.780 175.242 176.000 0.036 0.000 1.013 673 Q CA -0.993 54.856 55.803 0.077 0.000 1.040 673 Q CB 1.968 30.756 28.738 0.084 0.000 1.114 673 Q HN -0.098 8.571 8.270 0.091 -0.345 0.547 674 D N -2.053 118.359 120.400 0.021 0.000 2.345 674 D HA -0.260 4.355 4.640 -0.043 0.000 0.247 674 D C 0.998 177.286 176.300 -0.020 0.000 1.108 674 D CA 0.338 54.327 54.000 -0.020 0.000 0.894 674 D CB 0.336 41.120 40.800 -0.027 0.000 1.203 674 D HN 0.525 8.780 8.370 0.033 0.135 0.430 675 G N 2.393 111.171 108.800 -0.037 0.000 2.298 675 G HA2 -0.492 3.466 3.960 -0.043 0.000 0.287 675 G HA3 -0.492 3.450 3.960 -0.029 0.000 0.287 675 G C -0.961 173.927 174.900 -0.021 0.000 1.075 675 G CA 0.439 45.519 45.100 -0.033 0.000 0.960 675 G HN 0.727 8.893 8.290 -0.054 0.091 0.502 676 D N 0.570 120.958 120.400 -0.020 0.000 2.485 676 D HA 0.158 4.797 4.640 -0.000 0.000 0.221 676 D C -0.833 175.451 176.300 -0.026 0.000 1.112 676 D CA -0.636 53.357 54.000 -0.011 0.000 0.911 676 D CB 0.645 41.447 40.800 0.002 0.000 1.019 676 D HN -0.634 7.719 8.370 -0.029 0.000 0.516 677 E N 6.282 126.463 120.200 -0.032 0.000 2.044 677 E HA 0.744 5.481 4.350 -0.006 -0.391 0.282 677 E C -0.604 175.966 176.600 -0.050 0.000 1.031 677 E CA -1.148 55.233 56.400 -0.032 0.000 0.824 677 E CB 0.932 30.603 29.700 -0.048 0.000 1.076 677 E HN -0.200 8.141 8.360 -0.031 0.000 0.395 678 I N 2.302 122.837 120.570 -0.058 0.000 2.441 678 I HA 0.655 4.845 4.170 -0.085 -0.071 0.295 678 I C -1.481 174.616 176.117 -0.033 0.000 0.994 678 I CA -2.042 59.194 61.300 -0.107 0.000 1.144 678 I CB 2.626 40.438 38.000 -0.312 0.000 1.314 678 I HN -0.296 7.899 8.210 -0.025 0.000 0.445 679 K N 6.907 127.318 120.400 0.018 0.000 2.264 679 K HA 0.347 4.800 4.320 0.075 -0.089 0.277 679 K C -0.128 176.594 176.600 0.204 0.000 1.067 679 K CA -1.021 55.315 56.287 0.082 0.000 0.900 679 K CB 0.038 32.538 32.500 -0.000 0.000 1.124 679 K HN -0.108 8.159 8.250 0.028 0.000 0.469 680 I N 2.057 122.736 120.570 0.182 0.000 2.761 680 I HA -0.287 4.119 4.170 0.393 0.000 0.261 680 I C -1.155 175.179 176.117 0.361 0.000 1.198 680 I CA 1.990 63.462 61.300 0.288 0.000 1.482 680 I CB 0.839 38.921 38.000 0.138 0.000 1.100 680 I HN 0.302 8.590 8.210 0.131 0.000 0.445 681 I N -4.796 115.957 120.570 0.305 0.000 2.656 681 I HA 0.099 4.524 4.170 0.424 0.000 0.292 681 I C -2.363 174.009 176.117 0.424 0.000 1.144 681 I CA -1.255 60.266 61.300 0.368 0.000 1.038 681 I CB 4.058 42.238 38.000 0.300 0.000 1.244 681 I HN -0.900 7.423 8.210 0.236 0.029 0.420 682 W N 7.300 128.722 121.300 0.204 0.000 2.631 682 W HA 0.344 5.069 4.660 0.107 0.000 0.321 682 W C -2.878 173.715 176.519 0.123 0.000 1.004 682 W CA -1.337 56.083 57.345 0.124 0.000 1.291 682 W CB 1.782 31.268 29.460 0.045 0.000 1.300 682 W HN 0.553 9.033 8.180 0.499 0.000 0.422 683 D N 8.060 128.687 120.400 0.378 0.000 2.481 683 D HA 0.195 4.814 4.640 -0.035 0.000 0.246 683 D C -0.076 176.290 176.300 0.109 0.000 1.109 683 D CA -1.214 52.859 54.000 0.122 0.000 0.845 683 D CB 2.923 43.834 40.800 0.185 0.000 1.160 683 D HN -0.079 8.602 8.370 0.519 0.000 0.534 684 K N 5.056 125.421 120.400 -0.060 0.000 2.025 684 K HA -0.306 4.087 4.320 0.122 0.000 0.207 684 K C 0.570 177.197 176.600 0.045 0.000 1.049 684 K CA 3.020 59.314 56.287 0.012 0.000 0.933 684 K CB 0.028 32.472 32.500 -0.094 0.000 0.714 684 K HN 0.503 8.631 8.250 -0.204 0.000 0.438 685 N N -2.536 116.172 118.700 0.013 0.000 2.251 685 N HA -0.118 4.637 4.740 0.024 0.000 0.181 685 N C 0.888 176.425 175.510 0.044 0.000 1.019 685 N CA 1.848 54.910 53.050 0.020 0.000 0.862 685 N CB -0.498 37.985 38.487 -0.008 0.000 0.992 685 N HN -0.084 8.284 8.380 -0.020 0.000 0.429 686 N N -1.923 116.806 118.700 0.050 0.000 2.463 686 N HA -0.136 4.629 4.740 0.042 0.000 0.181 686 N C -0.651 174.987 175.510 0.213 0.000 1.078 686 N CA 0.399 53.493 53.050 0.072 0.000 0.902 686 N CB 0.334 38.802 38.487 -0.031 0.000 0.970 686 N HN -0.383 8.017 8.380 0.034 0.000 0.451 687 K N -3.842 116.685 120.400 0.212 0.000 3.193 687 K HA -0.429 4.102 4.320 0.234 -0.071 0.294 687 K C -1.343 175.450 176.600 0.322 0.000 1.185 687 K CA 1.163 57.593 56.287 0.240 0.000 0.866 687 K CB -1.617 30.987 32.500 0.174 0.000 1.227 687 K HN -0.336 7.885 8.250 0.165 0.128 0.467 688 F N -1.575 118.446 119.950 0.117 0.000 2.685 688 F HA -0.110 4.469 4.527 0.087 0.000 0.349 688 F C -0.647 175.243 175.800 0.151 0.000 1.294 688 F CA 0.368 58.435 58.000 0.112 0.000 1.201 688 F CB -1.455 37.606 39.000 0.103 0.000 1.615 688 F HN -0.524 8.007 8.300 0.476 0.054 0.674 689 V N 3.857 123.844 119.914 0.122 0.000 2.472 689 V HA 0.442 4.914 4.120 0.185 -0.241 0.290 689 V C -0.961 175.134 176.094 0.000 0.000 1.037 689 V CA -1.249 61.106 62.300 0.093 0.000 0.908 689 V CB 1.867 33.712 31.823 0.037 0.000 0.985 689 V HN 0.223 8.418 8.190 0.062 0.031 0.454 690 I N 3.980 124.575 120.570 0.041 0.000 2.910 690 I HA 0.641 4.822 4.170 0.017 0.000 0.310 690 I C -0.162 175.997 176.117 0.071 0.000 1.043 690 I CA -3.091 58.245 61.300 0.060 0.000 1.053 690 I CB 3.131 41.199 38.000 0.113 0.000 1.242 690 I HN -0.004 8.257 8.210 0.085 0.000 0.452 691 G N 0.769 109.650 108.800 0.136 0.000 2.682 691 G HA2 0.197 4.368 3.960 0.108 0.000 0.300 691 G HA3 0.197 4.150 3.960 -0.011 0.000 0.300 691 G C -2.619 172.354 174.900 0.123 0.000 1.396 691 G CA 0.676 45.834 45.100 0.097 0.000 1.104 691 G HN -0.007 8.394 8.290 0.186 0.000 0.587 692 F N 2.622 122.514 119.950 -0.098 0.000 2.520 692 F HA 0.209 4.807 4.527 -0.066 -0.112 0.322 692 F C -1.827 173.916 175.800 -0.095 0.000 1.103 692 F CA -1.586 56.363 58.000 -0.086 0.000 0.926 692 F CB 4.985 43.931 39.000 -0.089 0.000 1.154 692 F HN -0.195 8.339 8.300 0.266 -0.075 0.453 693 K N 4.360 124.753 120.400 -0.011 0.000 2.281 693 K HA 0.335 4.639 4.320 -0.025 0.000 0.272 693 K C -1.440 175.145 176.600 -0.025 0.000 1.048 693 K CA -1.532 54.736 56.287 -0.032 0.000 0.898 693 K CB 1.277 33.731 32.500 -0.076 0.000 1.128 693 K HN 0.849 8.908 8.250 -0.112 0.124 0.460 694 V N 9.043 128.940 119.914 -0.028 0.000 2.408 694 V HA -0.004 4.188 4.120 -0.068 -0.113 0.267 694 V C -1.773 174.263 176.094 -0.097 0.000 1.047 694 V CA 0.482 62.744 62.300 -0.063 0.000 0.937 694 V CB 0.728 32.520 31.823 -0.052 0.000 0.999 694 V HN 0.720 8.841 8.190 -0.023 0.055 0.472 695 E N 9.249 129.368 120.200 -0.135 0.000 2.207 695 E HA 0.366 4.648 4.350 -0.114 0.000 0.250 695 E C -1.535 174.935 176.600 -0.217 0.000 0.890 695 E CA -2.236 54.080 56.400 -0.140 0.000 0.749 695 E CB 2.142 31.775 29.700 -0.112 0.000 1.193 695 E HN 0.504 8.666 8.360 -0.146 0.111 0.423 696 I N 6.882 127.314 120.570 -0.230 0.000 2.389 696 I HA -0.111 3.853 4.170 -0.586 -0.145 0.295 696 I C 0.241 176.244 176.117 -0.190 0.000 1.117 696 I CA 0.990 62.091 61.300 -0.332 0.000 1.317 696 I CB -0.982 36.882 38.000 -0.227 0.000 1.431 696 I HN 0.597 8.706 8.210 -0.167 0.000 0.521 697 N N 7.417 126.005 118.700 -0.186 0.000 2.207 697 N HA -0.087 4.607 4.740 -0.076 0.000 0.182 697 N C -0.269 175.223 175.510 -0.030 0.000 1.020 697 N CA 2.321 55.318 53.050 -0.088 0.000 0.858 697 N CB 1.054 39.494 38.487 -0.078 0.000 0.991 697 N HN 0.072 8.293 8.380 -0.265 0.000 0.427 698 D N -1.831 118.577 120.400 0.013 0.000 2.248 698 D HA 0.244 4.919 4.640 0.059 0.000 0.246 698 D C -0.819 175.611 176.300 0.217 0.000 1.027 698 D CA -0.904 53.158 54.000 0.104 0.000 0.853 698 D CB 1.874 42.756 40.800 0.136 0.000 1.243 698 D HN -0.565 7.787 8.370 -0.030 0.000 0.462 699 T N -0.691 113.945 114.554 0.137 0.000 2.963 699 T HA 0.172 4.680 4.350 0.264 0.000 0.343 699 T C -1.097 173.640 174.700 0.062 0.000 1.146 699 T CA -0.992 61.190 62.100 0.137 0.000 1.016 699 T CB 0.042 68.936 68.868 0.044 0.000 1.046 699 T HN 0.082 8.370 8.240 0.078 0.000 0.496 700 T N 6.878 121.453 114.554 0.035 0.000 2.848 700 T HA 0.179 4.516 4.350 -0.021 0.000 0.285 700 T C -0.096 174.544 174.700 -0.100 0.000 0.995 700 T CA -0.090 61.988 62.100 -0.037 0.000 0.970 700 T CB 1.807 70.655 68.868 -0.032 0.000 0.976 700 T HN -0.047 8.235 8.240 0.070 0.000 0.441 701 G N 3.461 112.222 108.800 -0.065 0.000 2.296 701 G HA2 -0.409 3.531 3.960 -0.033 0.000 0.282 701 G HA3 -0.409 3.506 3.960 -0.075 0.000 0.282 701 G C -1.067 173.804 174.900 -0.048 0.000 1.014 701 G CA 0.858 45.923 45.100 -0.059 0.000 0.812 701 G HN 0.284 8.548 8.290 -0.045 0.000 0.508 702 L N -0.964 120.239 121.223 -0.033 0.000 2.295 702 L HA 0.255 4.848 4.340 0.117 -0.183 0.285 702 L C 0.114 177.024 176.870 0.067 0.000 1.035 702 L CA -1.768 53.112 54.840 0.067 0.000 0.806 702 L CB 1.535 43.632 42.059 0.063 0.000 1.214 702 L HN -0.692 7.471 8.230 -0.045 0.040 0.426 703 F N 2.753 122.670 119.950 -0.054 0.000 2.271 703 F HA -0.306 4.145 4.527 -0.127 0.000 0.302 703 F C -1.052 174.659 175.800 -0.149 0.000 1.063 703 F CA 1.216 59.125 58.000 -0.152 0.000 1.362 703 F CB 0.432 39.207 39.000 -0.375 0.000 1.060 703 F HN -0.145 8.565 8.300 0.684 0.000 0.521 704 N N -4.773 113.039 118.700 -1.480 0.000 3.043 704 N HA -0.049 4.294 4.740 -0.662 0.000 0.243 704 N C -1.216 173.902 175.510 -0.654 0.000 1.347 704 N CA -0.639 51.711 53.050 -1.168 0.000 0.896 704 N CB 2.115 39.542 38.487 -1.766 0.000 1.501 704 N HN -1.025 6.657 8.380 -1.082 0.049 0.504 705 E N -1.064 118.930 120.200 -0.343 0.000 2.219 705 E HA -0.288 4.017 4.350 -0.075 0.000 0.198 705 E C -0.298 176.254 176.600 -0.078 0.000 0.998 705 E CA 1.265 57.580 56.400 -0.142 0.000 0.818 705 E CB -0.352 29.280 29.700 -0.112 0.000 0.741 705 E HN 0.448 8.613 8.360 -0.325 0.000 0.477 706 G N -3.780 104.944 108.800 -0.127 0.000 2.155 706 G HA2 -0.183 3.910 3.960 0.221 0.000 0.130 706 G HA3 -0.183 3.819 3.960 0.069 0.000 0.130 706 G C -0.564 174.358 174.900 0.036 0.000 1.027 706 G CA -0.371 44.762 45.100 0.056 0.000 0.705 706 G HN -0.296 8.026 8.290 -0.289 -0.206 0.496 707 L N 0.828 122.035 121.223 -0.027 0.000 2.627 707 L HA 0.261 4.833 4.340 0.004 -0.229 0.233 707 L C 0.605 177.496 176.870 0.035 0.000 1.144 707 L CA -0.360 54.477 54.840 -0.006 0.000 0.892 707 L CB 0.209 42.243 42.059 -0.041 0.000 1.039 707 L HN -1.065 7.280 8.230 -0.104 -0.177 0.442 708 G N -2.319 106.539 108.800 0.097 0.000 2.272 708 G HA2 -0.320 3.775 3.960 0.223 0.000 0.280 708 G HA3 -0.320 3.844 3.960 0.107 -0.139 0.280 708 G C -0.394 174.571 174.900 0.108 0.000 1.067 708 G CA 0.145 45.330 45.100 0.141 0.000 0.902 708 G HN -0.174 8.091 8.290 0.129 0.103 0.500 709 M N -1.669 117.978 119.600 0.078 0.000 2.264 709 M HA 0.013 4.511 4.480 0.031 0.000 0.340 709 M C -0.973 175.380 176.300 0.089 0.000 1.420 709 M CA 0.417 55.739 55.300 0.037 0.000 1.254 709 M CB -1.260 31.311 32.600 -0.049 0.000 1.575 709 M HN -0.317 8.001 8.290 0.047 0.000 0.452 710 L N 0.475 121.752 121.223 0.091 0.000 3.104 710 L HA 0.413 4.809 4.340 0.092 0.000 0.290 710 L C -0.523 176.396 176.870 0.081 0.000 0.993 710 L CA -0.537 54.366 54.840 0.106 0.000 1.016 710 L CB 1.378 43.541 42.059 0.172 0.000 1.599 710 L HN -0.148 8.126 8.230 0.073 0.000 0.365 711 Q N -0.923 118.926 119.800 0.083 0.000 2.200 711 Q HA 0.060 4.432 4.340 0.053 0.000 0.197 711 Q C -0.579 175.459 176.000 0.063 0.000 0.953 711 Q CA 1.204 57.045 55.803 0.063 0.000 0.851 711 Q CB 0.535 29.309 28.738 0.060 0.000 0.938 711 Q HN 0.450 8.780 8.270 0.099 0.000 0.488 712 E N 0.530 120.772 120.200 0.071 0.000 2.413 712 E HA -0.084 4.298 4.350 0.052 0.000 0.263 712 E C -1.432 175.203 176.600 0.059 0.000 1.015 712 E CA 0.563 56.998 56.400 0.059 0.000 0.916 712 E CB 0.603 30.338 29.700 0.058 0.000 0.947 712 E HN -0.276 8.135 8.360 0.085 0.000 0.440 713 Q N 3.735 123.571 119.800 0.059 0.000 2.462 713 Q HA 0.065 4.449 4.340 0.073 0.000 0.247 713 Q C -0.819 175.237 176.000 0.094 0.000 1.044 713 Q CA -0.657 55.190 55.803 0.073 0.000 0.803 713 Q CB 0.341 29.123 28.738 0.073 0.000 1.190 713 Q HN 0.451 8.755 8.270 0.057 0.000 0.507 714 R N 0.865 121.415 120.500 0.082 0.000 2.672 714 R HA -0.321 3.983 4.340 -0.060 0.000 0.268 714 R C -1.535 174.851 176.300 0.143 0.000 0.935 714 R CA 0.634 56.816 56.100 0.136 0.000 0.776 714 R CB -1.598 28.917 30.300 0.359 0.000 1.954 714 R HN 0.348 8.653 8.270 0.059 0.000 0.523 715 V N -5.344 114.493 119.914 -0.129 0.000 2.769 715 V HA 0.223 4.537 4.120 0.167 -0.093 0.312 715 V C -0.750 175.306 176.094 -0.063 0.000 1.058 715 V CA -2.192 60.116 62.300 0.012 0.000 0.952 715 V CB 2.185 34.005 31.823 -0.006 0.000 1.019 715 V HN -0.443 7.575 8.190 -0.286 0.000 0.445 716 V N 3.193 123.244 119.914 0.228 0.000 2.439 716 V HA 0.102 4.555 4.120 0.555 0.000 0.282 716 V C -0.071 176.085 176.094 0.102 0.000 1.039 716 V CA -0.385 62.111 62.300 0.327 0.000 0.913 716 V CB 0.598 32.623 31.823 0.337 0.000 0.983 716 V HN -0.068 8.255 8.190 0.222 0.000 0.460 717 L N 7.556 128.814 121.223 0.058 0.000 2.332 717 L HA 0.527 4.835 4.340 -0.053 0.000 0.269 717 L C -1.196 175.647 176.870 -0.045 0.000 1.016 717 L CA -0.899 53.912 54.840 -0.048 0.000 0.809 717 L CB 3.167 45.127 42.059 -0.165 0.000 1.280 717 L HN 1.015 9.214 8.230 0.127 0.108 0.447 718 K N -0.729 119.627 120.400 -0.074 0.000 2.110 718 K HA 0.174 4.464 4.320 -0.051 0.000 0.263 718 K C -0.341 176.205 176.600 -0.090 0.000 0.975 718 K CA -1.051 55.196 56.287 -0.066 0.000 0.895 718 K CB 1.547 34.013 32.500 -0.057 0.000 1.060 718 K HN 0.043 8.240 8.250 -0.090 0.000 0.448 719 Q N 5.222 124.980 119.800 -0.070 0.000 2.354 719 Q HA 0.046 4.325 4.340 -0.103 0.000 0.244 719 Q C -0.725 175.231 176.000 -0.074 0.000 0.969 719 Q CA 0.157 55.918 55.803 -0.069 0.000 0.885 719 Q CB 1.011 29.745 28.738 -0.007 0.000 1.241 719 Q HN -0.070 8.168 8.270 -0.054 0.000 0.461 720 T N -3.553 110.942 114.554 -0.099 0.000 2.841 720 T HA 0.184 4.491 4.350 -0.072 0.000 0.276 720 T C 0.510 175.161 174.700 -0.082 0.000 1.003 720 T CA -2.536 59.510 62.100 -0.090 0.000 0.995 720 T CB 1.973 70.774 68.868 -0.112 0.000 1.260 720 T HN -0.441 7.722 8.240 -0.128 0.000 0.581 721 A N -1.306 121.471 122.820 -0.071 0.000 2.032 721 A HA -0.287 4.001 4.320 -0.053 0.000 0.221 721 A C 2.306 179.842 177.584 -0.081 0.000 1.165 721 A CA 3.297 55.296 52.037 -0.063 0.000 0.645 721 A CB -0.420 18.548 19.000 -0.052 0.000 0.807 721 A HN 0.524 8.634 8.150 -0.067 0.000 0.453 722 E N -2.516 117.620 120.200 -0.107 0.000 2.047 722 E HA -0.369 3.919 4.350 -0.103 0.000 0.191 722 E C 2.019 178.503 176.600 -0.193 0.000 0.987 722 E CA 3.252 59.569 56.400 -0.138 0.000 0.799 722 E CB -0.139 29.463 29.700 -0.164 0.000 0.752 722 E HN 0.013 8.277 8.360 -0.108 0.030 0.449 723 E N -1.301 118.770 120.200 -0.215 0.000 2.051 723 E HA -0.384 3.756 4.350 -0.350 0.000 0.192 723 E C 2.062 178.581 176.600 -0.136 0.000 0.991 723 E CA 2.731 59.013 56.400 -0.196 0.000 0.799 723 E CB -0.330 29.350 29.700 -0.033 0.000 0.748 723 E HN -0.459 7.784 8.360 -0.195 0.000 0.449 724 K N -1.236 119.126 120.400 -0.064 0.000 2.160 724 K HA -0.356 3.962 4.320 -0.004 0.000 0.206 724 K C 2.398 178.953 176.600 -0.076 0.000 1.047 724 K CA 3.104 59.365 56.287 -0.042 0.000 0.930 724 K CB -0.157 32.324 32.500 -0.032 0.000 0.720 724 K HN -0.319 7.894 8.250 -0.061 0.000 0.450 725 D N -1.076 119.271 120.400 -0.089 0.000 2.144 725 D HA -0.179 4.426 4.640 -0.059 0.000 0.200 725 D C 2.139 178.394 176.300 -0.076 0.000 0.978 725 D CA 2.807 56.763 54.000 -0.073 0.000 0.833 725 D CB 0.009 40.771 40.800 -0.064 0.000 0.961 725 D HN -0.653 7.540 8.370 -0.097 0.119 0.470 726 L N -1.859 119.283 121.223 -0.135 0.000 2.012 726 L HA -0.332 4.008 4.340 0.000 0.000 0.210 726 L C 2.308 179.219 176.870 0.067 0.000 1.073 726 L CA 2.551 57.329 54.840 -0.102 0.000 0.748 726 L CB -0.317 41.481 42.059 -0.436 0.000 0.891 726 L HN -0.385 7.612 8.230 -0.187 0.121 0.431 727 V N -3.253 116.613 119.914 -0.081 0.000 2.871 727 V HA -0.298 3.753 4.120 -0.116 0.000 0.256 727 V C 0.777 176.758 176.094 -0.189 0.000 1.082 727 V CA 1.842 64.084 62.300 -0.096 0.000 1.105 727 V CB -0.274 31.525 31.823 -0.039 0.000 0.713 727 V HN -0.666 7.400 8.190 -0.207 0.000 0.473 728 K N -1.457 118.875 120.400 -0.114 0.000 2.074 728 K HA -0.269 3.992 4.320 -0.098 0.000 0.209 728 K C 0.713 177.232 176.600 -0.135 0.000 1.048 728 K CA 2.453 58.678 56.287 -0.103 0.000 0.926 728 K CB 0.222 32.683 32.500 -0.066 0.000 0.713 728 K HN -0.644 7.396 8.250 -0.088 0.157 0.444 729 K N -1.706 118.616 120.400 -0.128 0.000 2.464 729 K HA 0.150 4.382 4.320 -0.146 0.000 0.252 729 K C -0.495 175.941 176.600 -0.273 0.000 1.000 729 K CA -0.885 55.321 56.287 -0.136 0.000 0.951 729 K CB -0.329 32.150 32.500 -0.034 0.000 1.183 729 K HN -0.848 7.349 8.250 -0.081 0.005 0.445 730 L N 0.000 120.924 121.223 -0.498 0.000 2.949 730 L HA 0.000 2.906 4.340 -2.391 0.000 0.249 730 L CA 0.000 54.258 54.840 -0.970 0.000 0.813 730 L CB 0.000 41.720 42.059 -0.565 0.000 0.961 730 L HN 0.000 8.009 8.230 -0.369 0.000 0.502