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 2yrb_1_A DATA FIRST_RESID 588 DATA SEQUENCE GSSGSSGDET IHLERGENLF EIHINKVTFS SEVLQASGDK EPVTFCTYAF DATA SEQUENCE YDFELQTTPV VRGLHPEYNF TSQYLVHVND LFLQYIQKNT ITLEVHQAYS DATA SEQUENCE TEYETIAACQ LKFHEILEKS GRIFCTASLI GTKGDIPNFG TVEYWFRLRV DATA SEQUENCE SGPSSG 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 588 G HA2 0.000 nan 3.960 nan 0.000 0.244 588 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 588 G C 0.000 174.888 174.900 -0.020 0.000 0.946 588 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 589 S N -0.707 114.979 115.700 -0.023 0.000 2.596 589 S HA 0.640 5.096 4.470 -0.023 0.000 0.270 589 S C -1.819 172.764 174.600 -0.029 0.000 1.155 589 S CA -0.444 57.741 58.200 -0.024 0.000 0.827 589 S CB 1.363 64.550 63.200 -0.022 0.000 1.130 589 S HN 0.484 8.780 8.310 -0.024 0.000 0.467 590 S N -0.094 115.587 115.700 -0.031 0.000 2.570 590 S HA 0.289 4.735 4.470 -0.040 0.000 0.270 590 S C -1.322 173.255 174.600 -0.038 0.000 1.149 590 S CA -0.029 58.148 58.200 -0.038 0.000 0.837 590 S CB 1.625 64.800 63.200 -0.042 0.000 1.124 590 S HN 0.416 8.709 8.310 -0.028 0.000 0.465 591 G N 0.862 109.635 108.800 -0.044 0.000 2.345 591 G HA2 -0.077 3.856 3.960 -0.045 0.000 0.285 591 G HA3 -0.077 3.862 3.960 -0.036 0.000 0.285 591 G C -2.109 172.766 174.900 -0.043 0.000 1.297 591 G CA -0.166 44.908 45.100 -0.042 0.000 0.875 591 G HN -0.099 8.161 8.290 -0.050 0.000 0.506 592 S N 0.487 116.165 115.700 -0.036 0.000 2.629 592 S HA 0.124 4.578 4.470 -0.026 0.000 0.302 592 S C -0.676 173.908 174.600 -0.028 0.000 1.244 592 S CA 0.692 58.875 58.200 -0.029 0.000 1.098 592 S CB 0.327 63.510 63.200 -0.028 0.000 0.858 592 S HN -0.190 8.099 8.310 -0.035 0.000 0.502 593 S N 2.903 118.587 115.700 -0.027 0.000 2.643 593 S HA 0.567 5.023 4.470 -0.023 0.000 0.270 593 S C -1.345 173.240 174.600 -0.025 0.000 1.166 593 S CA -0.384 57.799 58.200 -0.028 0.000 0.815 593 S CB 1.850 65.028 63.200 -0.038 0.000 1.139 593 S HN 0.343 8.638 8.310 -0.024 0.000 0.472 594 G N 0.227 109.011 108.800 -0.026 0.000 2.672 594 G HA2 0.225 4.166 3.960 -0.032 0.000 0.292 594 G HA3 0.225 4.178 3.960 -0.012 0.000 0.292 594 G C -2.014 172.866 174.900 -0.034 0.000 1.375 594 G CA 0.544 45.629 45.100 -0.026 0.000 0.890 594 G HN 0.069 8.343 8.290 -0.026 0.000 0.476 595 D N -0.631 119.745 120.400 -0.040 0.000 2.934 595 D HA 0.135 4.756 4.640 -0.033 0.000 0.230 595 D C -1.117 175.166 176.300 -0.029 0.000 1.204 595 D CA -0.048 53.928 54.000 -0.040 0.000 0.873 595 D CB 1.791 42.556 40.800 -0.058 0.000 1.645 595 D HN 0.013 8.358 8.370 -0.042 0.000 0.502 596 E N 2.192 122.381 120.200 -0.018 0.000 2.255 596 E HA 0.301 4.649 4.350 -0.004 0.000 0.256 596 E C -1.316 175.282 176.600 -0.003 0.000 0.887 596 E CA -0.350 56.046 56.400 -0.005 0.000 0.782 596 E CB 1.468 31.171 29.700 0.004 0.000 1.214 596 E HN 0.192 8.541 8.360 -0.019 0.000 0.417 597 T N 4.102 118.656 114.554 0.001 0.000 2.840 597 T HA 0.215 4.571 4.350 0.011 0.000 0.317 597 T C -0.649 174.065 174.700 0.024 0.000 1.401 597 T CA -1.344 60.759 62.100 0.005 0.000 1.028 597 T CB 0.933 69.791 68.868 -0.016 0.000 1.317 597 T HN 0.164 8.406 8.240 0.003 0.000 0.495 598 I N 1.598 122.195 120.570 0.044 0.000 2.522 598 I HA 0.320 4.704 4.170 0.067 -0.174 0.240 598 I C 0.438 176.623 176.117 0.113 0.000 1.078 598 I CA 0.043 61.387 61.300 0.074 0.000 1.422 598 I CB 0.565 38.613 38.000 0.081 0.000 1.188 598 I HN 0.162 8.397 8.210 0.042 0.000 0.442 599 H N 1.745 120.818 119.070 0.005 0.000 2.481 599 H HA 0.089 4.642 4.556 -0.006 0.000 0.333 599 H C -0.821 174.503 175.328 -0.007 0.000 1.066 599 H CA -0.960 55.088 56.048 0.000 0.000 1.209 599 H CB 1.348 31.117 29.762 0.011 0.000 1.445 599 H HN -0.149 8.224 8.280 0.155 0.000 0.488 600 L N 5.070 126.058 121.223 -0.391 0.000 2.472 600 L HA 0.007 4.207 4.340 -0.234 0.000 0.260 600 L C 0.413 176.938 176.870 -0.574 0.000 1.209 600 L CA -0.569 54.051 54.840 -0.368 0.000 0.817 600 L CB 0.463 42.397 42.059 -0.209 0.000 1.106 600 L HN 0.169 8.283 8.230 -0.194 0.000 0.479 601 E N -0.245 119.782 120.200 -0.288 0.000 2.435 601 E HA -0.210 4.012 4.350 -0.215 0.000 0.256 601 E C -0.325 176.183 176.600 -0.154 0.000 1.245 601 E CA -0.302 55.977 56.400 -0.202 0.000 0.989 601 E CB 0.584 30.224 29.700 -0.101 0.000 0.983 601 E HN -0.019 8.222 8.360 -0.198 0.000 0.480 602 R N 0.049 120.513 120.500 -0.059 0.000 2.309 602 R HA -0.030 4.328 4.340 0.030 0.000 0.331 602 R C 0.066 176.371 176.300 0.008 0.000 1.116 602 R CA -0.145 55.959 56.100 0.007 0.000 0.970 602 R CB -1.935 28.388 30.300 0.038 0.000 1.024 602 R HN 0.286 8.530 8.270 -0.044 0.000 0.472 603 G N 3.254 112.065 108.800 0.018 0.000 2.441 603 G HA2 0.048 4.024 3.960 0.026 0.000 0.294 603 G HA3 0.048 4.010 3.960 0.003 0.000 0.294 603 G C -1.549 173.379 174.900 0.046 0.000 1.393 603 G CA -0.117 44.996 45.100 0.022 0.000 0.796 603 G HN -0.624 7.682 8.290 0.027 0.000 0.494 604 E N -0.327 119.899 120.200 0.043 0.000 2.383 604 E HA -0.034 4.384 4.350 0.113 0.000 0.264 604 E C -1.235 175.401 176.600 0.060 0.000 1.050 604 E CA -1.089 55.352 56.400 0.070 0.000 0.896 604 E CB 0.488 30.218 29.700 0.049 0.000 0.982 604 E HN 0.152 8.527 8.360 0.026 0.000 0.424 605 N N 1.284 120.043 118.700 0.098 0.000 2.314 605 N HA 0.427 5.369 4.740 0.036 -0.180 0.294 605 N C -1.933 173.641 175.510 0.106 0.000 1.029 605 N CA -0.768 52.333 53.050 0.084 0.000 0.845 605 N CB 3.014 41.565 38.487 0.106 0.000 1.321 605 N HN -0.036 8.429 8.380 0.141 0.000 0.481 606 L N 3.703 124.952 121.223 0.043 0.000 2.298 606 L HA 0.336 4.858 4.340 0.051 -0.152 0.284 606 L C -1.712 175.125 176.870 -0.056 0.000 1.013 606 L CA -0.777 54.064 54.840 0.002 0.000 0.824 606 L CB 2.087 44.114 42.059 -0.053 0.000 1.221 606 L HN -0.397 7.836 8.230 0.006 0.000 0.418 607 F N 9.211 129.004 119.950 -0.263 0.000 2.350 607 F HA 0.407 4.937 4.527 -0.285 -0.174 0.365 607 F C -1.278 174.088 175.800 -0.724 0.000 1.122 607 F CA -1.471 56.268 58.000 -0.436 0.000 1.139 607 F CB 2.003 40.695 39.000 -0.513 0.000 1.220 607 F HN 0.038 8.356 8.300 0.029 0.000 0.499 608 E N 6.909 126.684 120.200 -0.709 0.000 2.202 608 E HA 0.894 5.087 4.350 -0.622 -0.216 0.272 608 E C -1.180 174.973 176.600 -0.746 0.000 0.951 608 E CA -1.868 54.153 56.400 -0.633 0.000 0.813 608 E CB 3.294 32.726 29.700 -0.446 0.000 1.151 608 E HN -0.205 7.698 8.360 -0.761 0.000 0.398 609 I N 0.412 120.629 120.570 -0.587 0.000 2.503 609 I HA 0.399 4.073 4.170 -0.827 0.000 0.282 609 I C -1.823 174.034 176.117 -0.433 0.000 1.059 609 I CA -0.893 60.071 61.300 -0.560 0.000 1.081 609 I CB 2.604 40.441 38.000 -0.271 0.000 1.210 609 I HN 0.751 8.565 8.210 -0.489 0.103 0.450 610 H N 9.156 127.733 119.070 -0.821 0.000 2.541 610 H HA 0.687 5.340 4.556 -0.213 -0.225 0.316 610 H C -1.247 174.025 175.328 -0.093 0.000 1.043 610 H CA -2.906 52.931 56.048 -0.352 0.000 1.232 610 H CB 1.383 31.111 29.762 -0.056 0.000 1.406 610 H HN -0.016 7.446 8.280 -1.363 0.000 0.469 611 I N 7.944 128.793 120.570 0.464 0.000 2.297 611 I HA 0.022 4.343 4.170 0.253 0.000 0.291 611 I C -0.771 175.568 176.117 0.369 0.000 1.033 611 I CA -1.453 60.059 61.300 0.354 0.000 1.253 611 I CB -1.428 36.800 38.000 0.380 0.000 1.396 611 I HN -0.265 8.294 8.210 0.582 0.000 0.476 612 N N 7.638 126.435 118.700 0.161 0.000 2.022 612 N HA -0.286 4.544 4.740 0.151 0.000 0.194 612 N C -0.691 174.976 175.510 0.262 0.000 1.057 612 N CA 2.770 55.913 53.050 0.155 0.000 0.849 612 N CB 1.229 39.766 38.487 0.084 0.000 1.044 612 N HN -0.083 8.384 8.380 0.145 0.000 0.424 613 K N -6.211 114.340 120.400 0.251 0.000 2.755 613 K HA 0.146 4.666 4.320 0.334 0.000 0.294 613 K C -2.720 174.006 176.600 0.210 0.000 1.060 613 K CA -0.813 55.607 56.287 0.222 0.000 0.845 613 K CB 1.675 34.214 32.500 0.065 0.000 1.539 613 K HN -0.871 7.515 8.250 0.225 0.000 0.379 614 V N 0.842 120.823 119.914 0.111 0.000 2.407 614 V HA 0.368 4.518 4.120 0.049 0.000 0.291 614 V C -0.457 175.411 176.094 -0.376 0.000 1.018 614 V CA -1.326 60.957 62.300 -0.028 0.000 0.842 614 V CB 1.366 33.229 31.823 0.066 0.000 0.996 614 V HN 0.500 8.703 8.190 0.022 0.000 0.426 615 T N 8.240 122.640 114.554 -0.257 0.000 2.918 615 T HA 0.265 4.458 4.350 -0.261 0.000 0.283 615 T C -0.986 173.479 174.700 -0.392 0.000 1.001 615 T CA -0.159 61.786 62.100 -0.259 0.000 1.041 615 T CB 1.455 70.324 68.868 0.001 0.000 1.028 615 T HN -0.270 7.913 8.240 -0.096 0.000 0.511 616 F N -0.570 119.369 119.950 -0.018 0.000 2.631 616 F HA 0.401 4.965 4.527 -0.136 -0.119 0.328 616 F C -0.292 175.470 175.800 -0.063 0.000 1.067 616 F CA -2.170 55.760 58.000 -0.118 0.000 0.969 616 F CB 3.630 42.487 39.000 -0.237 0.000 1.332 616 F HN -0.026 8.249 8.300 -0.042 0.000 0.490 617 S N 0.320 116.088 115.700 0.114 0.000 2.651 617 S HA 0.392 4.911 4.470 0.081 0.000 0.291 617 S C 1.493 176.107 174.600 0.023 0.000 1.141 617 S CA -1.775 56.459 58.200 0.057 0.000 1.027 617 S CB 1.958 65.180 63.200 0.037 0.000 1.043 617 S HN -0.028 8.306 8.310 0.040 0.000 0.530 618 S N 4.762 120.481 115.700 0.033 0.000 2.428 618 S HA -0.376 4.114 4.470 0.033 0.000 0.240 618 S C 1.624 176.219 174.600 -0.009 0.000 1.036 618 S CA 3.465 61.678 58.200 0.021 0.000 1.009 618 S CB -0.361 62.853 63.200 0.023 0.000 0.803 618 S HN 0.698 9.034 8.310 0.042 0.000 0.486 619 E N 1.635 121.821 120.200 -0.024 0.000 2.028 619 E HA -0.211 4.124 4.350 -0.024 0.000 0.190 619 E C 1.650 178.184 176.600 -0.110 0.000 0.984 619 E CA 2.537 58.912 56.400 -0.042 0.000 0.800 619 E CB -0.384 29.306 29.700 -0.017 0.000 0.758 619 E HN -0.029 8.282 8.360 -0.012 0.042 0.448 620 V N 0.783 120.566 119.914 -0.218 0.000 2.427 620 V HA -0.377 3.500 4.120 -0.405 0.000 0.248 620 V C 2.097 178.009 176.094 -0.304 0.000 1.051 620 V CA 3.586 65.629 62.300 -0.428 0.000 1.048 620 V CB -0.215 31.082 31.823 -0.876 0.000 0.666 620 V HN -0.488 7.516 8.190 -0.191 0.071 0.456 621 L N -1.738 119.398 121.223 -0.145 0.000 2.012 621 L HA -0.455 3.850 4.340 -0.058 0.000 0.210 621 L C 2.455 179.292 176.870 -0.055 0.000 1.073 621 L CA 3.199 58.005 54.840 -0.057 0.000 0.748 621 L CB -0.852 41.223 42.059 0.028 0.000 0.891 621 L HN 0.276 8.446 8.230 -0.100 0.000 0.431 622 Q N -2.894 116.877 119.800 -0.049 0.000 2.062 622 Q HA -0.250 4.078 4.340 -0.020 0.000 0.196 622 Q C 2.837 178.809 176.000 -0.047 0.000 0.967 622 Q CA 1.779 57.562 55.803 -0.033 0.000 0.832 622 Q CB 0.046 28.773 28.738 -0.018 0.000 0.899 622 Q HN -0.798 7.442 8.270 -0.050 0.000 0.442 623 A N -0.979 121.802 122.820 -0.066 0.000 1.997 623 A HA -0.320 3.980 4.320 -0.035 0.000 0.221 623 A C 1.051 178.597 177.584 -0.063 0.000 1.172 623 A CA 2.306 54.308 52.037 -0.058 0.000 0.645 623 A CB -0.676 18.285 19.000 -0.064 0.000 0.813 623 A HN 0.133 8.238 8.150 -0.075 0.000 0.454 624 S N -1.210 114.432 115.700 -0.096 0.000 2.427 624 S HA -0.282 4.135 4.470 -0.088 0.000 0.231 624 S C 1.018 175.599 174.600 -0.033 0.000 1.045 624 S CA 2.284 60.437 58.200 -0.078 0.000 1.154 624 S CB 0.367 63.517 63.200 -0.083 0.000 1.093 624 S HN -0.333 7.870 8.310 -0.125 0.032 0.422 625 G N -1.124 107.661 108.800 -0.024 0.000 2.332 625 G HA2 -0.050 3.900 3.960 -0.017 0.000 0.216 625 G HA3 -0.050 3.901 3.960 -0.014 0.000 0.216 625 G C -1.772 173.125 174.900 -0.004 0.000 1.041 625 G CA -0.595 44.496 45.100 -0.014 0.000 0.836 625 G HN -0.440 7.833 8.290 -0.027 0.000 0.530 626 D N -2.416 117.983 120.400 -0.001 0.000 2.811 626 D HA -0.419 4.228 4.640 0.012 0.000 0.231 626 D C -1.322 174.987 176.300 0.015 0.000 1.157 626 D CA 1.731 55.736 54.000 0.008 0.000 0.716 626 D CB -0.918 39.886 40.800 0.006 0.000 1.077 626 D HN 0.298 8.664 8.370 -0.007 0.000 0.428 627 K N -1.609 118.801 120.400 0.017 0.000 2.535 627 K HA 0.220 4.556 4.320 0.028 0.000 0.250 627 K C -1.421 175.202 176.600 0.039 0.000 0.948 627 K CA -1.172 55.131 56.287 0.027 0.000 0.796 627 K CB 2.419 34.934 32.500 0.025 0.000 1.216 627 K HN -0.751 7.477 8.250 0.012 0.029 0.432 628 E N 4.900 125.128 120.200 0.047 0.000 3.089 628 E HA -0.211 4.175 4.350 0.060 0.000 0.226 628 E C -1.505 175.140 176.600 0.074 0.000 1.083 628 E CA -0.200 56.236 56.400 0.060 0.000 0.938 628 E CB -0.810 28.926 29.700 0.059 0.000 0.942 628 E HN 0.179 8.564 8.360 0.043 0.000 0.549 629 P HA -0.022 4.459 4.420 0.103 0.000 0.271 629 P C -1.624 175.761 177.300 0.141 0.000 1.220 629 P CA -0.481 62.678 63.100 0.099 0.000 0.768 629 P CB 0.599 32.332 31.700 0.055 0.000 0.848 630 V N 4.366 124.374 119.914 0.156 0.000 2.370 630 V HA 0.426 4.812 4.120 0.193 -0.151 0.283 630 V C -0.259 175.975 176.094 0.233 0.000 1.023 630 V CA -1.910 60.504 62.300 0.189 0.000 0.857 630 V CB 0.399 32.324 31.823 0.170 0.000 0.985 630 V HN 0.177 8.458 8.190 0.152 0.000 0.443 631 T N 2.598 117.333 114.554 0.301 0.000 2.865 631 T HA 0.509 5.033 4.350 0.290 0.000 0.294 631 T C -1.494 173.470 174.700 0.440 0.000 1.119 631 T CA -1.915 60.370 62.100 0.309 0.000 1.007 631 T CB 3.523 72.533 68.868 0.237 0.000 1.225 631 T HN -0.103 8.324 8.240 0.311 0.000 0.515 632 F N -3.914 116.130 119.950 0.157 0.000 2.641 632 F HA 0.488 5.054 4.527 0.066 0.000 0.308 632 F C -2.774 172.961 175.800 -0.109 0.000 1.105 632 F CA -0.920 57.118 58.000 0.063 0.000 0.964 632 F CB 2.186 41.241 39.000 0.092 0.000 1.294 632 F HN -0.470 7.699 8.300 -0.218 0.000 0.442 633 C N -0.216 119.007 119.300 -0.130 0.000 2.401 633 C HA 0.874 5.065 4.460 -0.449 0.000 0.356 633 C C -0.835 174.119 174.990 -0.060 0.000 1.192 633 C CA -2.931 55.955 59.018 -0.220 0.000 2.028 633 C CB 3.915 31.557 27.740 -0.163 0.000 2.344 633 C HN 0.716 8.874 8.230 -0.120 0.000 0.525 634 T N -3.750 110.779 114.554 -0.042 0.000 2.894 634 T HA 0.791 5.160 4.350 -0.188 -0.132 0.309 634 T C -1.936 172.798 174.700 0.057 0.000 1.208 634 T CA -1.225 60.852 62.100 -0.038 0.000 1.016 634 T CB 3.569 72.488 68.868 0.086 0.000 1.192 634 T HN 0.259 8.456 8.240 -0.072 0.000 0.491 635 Y N -1.174 119.175 120.300 0.082 0.000 2.741 635 Y HA 0.482 5.071 4.550 0.066 0.000 0.339 635 Y C -2.874 173.104 175.900 0.131 0.000 1.226 635 Y CA -1.249 56.907 58.100 0.093 0.000 1.072 635 Y CB 1.642 40.160 38.460 0.098 0.000 1.331 635 Y HN -0.452 7.607 8.280 -0.369 0.000 0.453 636 A N -0.138 122.957 122.820 0.458 0.000 2.427 636 A HA 0.301 4.858 4.320 0.396 0.000 0.298 636 A C -2.567 175.220 177.584 0.338 0.000 1.036 636 A CA -0.429 51.818 52.037 0.351 0.000 0.701 636 A CB 2.456 21.553 19.000 0.162 0.000 1.250 636 A HN 0.226 8.619 8.150 0.404 0.000 0.412 637 F N 3.800 123.845 119.950 0.157 0.000 2.492 637 F HA 0.372 4.885 4.527 -0.022 0.000 0.327 637 F C -0.453 175.279 175.800 -0.115 0.000 1.079 637 F CA -1.285 56.707 58.000 -0.015 0.000 0.967 637 F CB 3.420 42.426 39.000 0.011 0.000 1.169 637 F HN 0.011 8.566 8.300 0.424 0.000 0.472 638 Y N 4.796 124.172 120.300 -1.540 0.000 3.617 638 Y HA -0.436 3.236 4.550 -1.464 0.000 0.215 638 Y C -1.499 173.866 175.900 -0.890 0.000 1.178 638 Y CA 0.890 58.198 58.100 -1.320 0.000 1.517 638 Y CB -1.116 36.682 38.460 -1.102 0.000 1.457 638 Y HN 0.559 7.596 8.280 -2.073 0.000 0.615 639 D N -3.482 116.603 120.400 -0.526 0.000 2.708 639 D HA -0.359 4.159 4.640 -0.202 0.000 0.236 639 D C -1.441 174.659 176.300 -0.334 0.000 1.146 639 D CA 1.469 55.246 54.000 -0.372 0.000 0.662 639 D CB -0.531 40.009 40.800 -0.433 0.000 1.059 639 D HN -0.034 8.066 8.370 -0.408 0.025 0.428 640 F N -1.871 118.016 119.950 -0.106 0.000 2.362 640 F HA 0.082 4.573 4.527 -0.061 0.000 0.340 640 F C -0.215 175.565 175.800 -0.033 0.000 1.088 640 F CA -1.176 56.785 58.000 -0.066 0.000 1.096 640 F CB 1.898 40.841 39.000 -0.095 0.000 1.486 640 F HN -0.375 7.796 8.300 -0.024 0.115 0.500 641 E N 1.156 121.510 120.200 0.257 0.000 2.417 641 E HA -0.222 4.183 4.350 0.093 0.000 0.261 641 E C -0.649 176.008 176.600 0.096 0.000 1.000 641 E CA 0.073 56.545 56.400 0.120 0.000 0.919 641 E CB -0.072 29.674 29.700 0.077 0.000 0.955 641 E HN 0.040 8.596 8.360 0.326 0.000 0.455 642 L N 4.753 126.011 121.223 0.058 0.000 2.456 642 L HA -0.119 4.385 4.340 0.053 -0.132 0.272 642 L C 0.016 176.874 176.870 -0.020 0.000 1.189 642 L CA 0.766 55.622 54.840 0.027 0.000 0.846 642 L CB 0.784 42.853 42.059 0.016 0.000 1.111 642 L HN 0.081 8.339 8.230 0.046 0.000 0.475 643 Q N 6.027 125.768 119.800 -0.098 0.000 2.316 643 Q HA 0.313 4.600 4.340 -0.089 0.000 0.264 643 Q C -1.046 174.808 176.000 -0.243 0.000 0.987 643 Q CA -0.800 54.913 55.803 -0.149 0.000 0.852 643 Q CB 3.460 32.136 28.738 -0.103 0.000 1.287 643 Q HN 0.118 8.298 8.270 -0.150 0.000 0.448 644 T N 8.495 122.924 114.554 -0.208 0.000 2.733 644 T HA 0.251 4.546 4.350 -0.092 0.000 0.294 644 T C 0.120 174.640 174.700 -0.301 0.000 0.956 644 T CA -0.428 61.564 62.100 -0.180 0.000 0.987 644 T CB 0.612 69.383 68.868 -0.161 0.000 0.920 644 T HN 0.332 8.466 8.240 -0.178 0.000 0.470 645 T N 5.665 120.061 114.554 -0.263 0.000 2.906 645 T HA -0.003 3.938 4.350 -0.683 0.000 0.320 645 T C -1.075 173.520 174.700 -0.176 0.000 1.088 645 T CA -1.698 60.193 62.100 -0.348 0.000 1.120 645 T CB 0.225 68.927 68.868 -0.277 0.000 1.000 645 T HN -0.056 8.103 8.240 -0.134 0.000 0.550 646 P HA -0.003 4.389 4.420 -0.047 0.000 0.271 646 P C -0.955 176.446 177.300 0.169 0.000 1.233 646 P CA -0.322 62.791 63.100 0.021 0.000 0.764 646 P CB 0.200 31.949 31.700 0.081 0.000 0.825 647 V N 3.330 123.301 119.914 0.097 0.000 2.585 647 V HA -0.182 4.101 4.120 0.272 0.000 0.296 647 V C -0.348 175.837 176.094 0.152 0.000 1.035 647 V CA 0.979 63.374 62.300 0.157 0.000 1.084 647 V CB 0.286 32.148 31.823 0.063 0.000 0.953 647 V HN 0.133 8.327 8.190 0.007 0.000 0.483 648 V N 6.933 126.955 119.914 0.179 0.000 2.932 648 V HA 0.213 4.385 4.120 0.086 0.000 0.307 648 V C -1.331 174.822 176.094 0.099 0.000 1.147 648 V CA -1.245 61.117 62.300 0.103 0.000 0.951 648 V CB 4.287 36.134 31.823 0.040 0.000 1.031 648 V HN 0.260 8.599 8.190 0.248 0.000 0.426 649 R N 3.723 124.268 120.500 0.076 0.000 2.457 649 R HA 0.108 4.508 4.340 0.100 0.000 0.284 649 R C -0.013 176.323 176.300 0.060 0.000 1.024 649 R CA -1.005 55.142 56.100 0.078 0.000 1.025 649 R CB 0.657 30.999 30.300 0.070 0.000 1.063 649 R HN 0.347 8.656 8.270 0.065 0.000 0.493 650 G N 0.614 109.456 108.800 0.070 0.000 2.359 650 G HA2 -0.162 3.838 3.960 0.067 0.000 0.303 650 G HA3 -0.162 3.829 3.960 0.052 0.000 0.303 650 G C -2.231 172.710 174.900 0.069 0.000 1.293 650 G CA -0.716 44.423 45.100 0.064 0.000 0.964 650 G HN -0.515 7.826 8.290 0.085 0.000 0.531 651 L N -1.867 119.387 121.223 0.051 0.000 2.200 651 L HA 0.165 4.528 4.340 0.038 0.000 0.200 651 L C -0.657 175.986 176.870 -0.378 0.000 1.072 651 L CA 1.373 56.162 54.840 -0.085 0.000 0.787 651 L CB 0.601 42.605 42.059 -0.093 0.000 0.957 651 L HN -0.095 8.192 8.230 0.095 0.000 0.459 652 H N -3.030 116.023 119.070 -0.029 0.000 2.348 652 H HA 0.485 4.917 4.556 -0.207 0.000 0.232 652 H C -1.389 173.864 175.328 -0.125 0.000 1.419 652 H CA -3.699 52.278 56.048 -0.118 0.000 1.416 652 H CB -0.278 29.428 29.762 -0.093 0.000 1.510 652 H HN -0.355 8.045 8.280 0.200 0.000 0.507 653 P HA 0.086 4.454 4.420 -0.087 0.000 0.273 653 P C -0.937 176.205 177.300 -0.263 0.000 1.250 653 P CA -0.441 62.544 63.100 -0.190 0.000 0.793 653 P CB 1.341 32.862 31.700 -0.299 0.000 1.011 654 E N 0.526 120.621 120.200 -0.174 0.000 2.546 654 E HA 0.183 4.651 4.350 -0.038 -0.141 0.227 654 E C -0.881 175.733 176.600 0.023 0.000 1.009 654 E CA -1.282 55.087 56.400 -0.051 0.000 0.813 654 E CB -0.677 29.050 29.700 0.046 0.000 1.269 654 E HN 0.019 8.305 8.360 -0.122 0.000 0.432 655 Y N 0.654 121.061 120.300 0.178 0.000 2.173 655 Y HA -0.422 4.225 4.550 0.162 0.000 0.282 655 Y C 0.679 176.726 175.900 0.245 0.000 1.192 655 Y CA 2.720 60.942 58.100 0.204 0.000 1.176 655 Y CB -0.148 38.454 38.460 0.237 0.000 0.969 655 Y HN 0.081 8.102 8.280 -0.432 0.000 0.519 656 N N -5.207 113.752 118.700 0.431 0.000 2.701 656 N HA -0.430 4.605 4.740 0.491 0.000 0.250 656 N C -1.482 174.175 175.510 0.244 0.000 1.046 656 N CA 1.367 54.618 53.050 0.335 0.000 0.733 656 N CB -1.118 37.490 38.487 0.201 0.000 0.973 656 N HN -0.444 8.187 8.380 0.451 0.020 0.541 657 F N 0.369 120.434 119.950 0.192 0.000 2.408 657 F HA 0.198 4.754 4.527 0.049 0.000 0.344 657 F C -1.784 174.035 175.800 0.032 0.000 1.112 657 F CA -0.706 57.356 58.000 0.102 0.000 1.096 657 F CB 2.021 41.109 39.000 0.147 0.000 1.129 657 F HN -0.914 7.722 8.300 0.588 0.016 0.486 658 T N 9.881 123.966 114.554 -0.782 0.000 2.892 658 T HA 0.292 4.486 4.350 -0.534 -0.165 0.311 658 T C -1.674 172.514 174.700 -0.853 0.000 1.033 658 T CA -1.009 60.677 62.100 -0.691 0.000 0.991 658 T CB 1.226 69.829 68.868 -0.441 0.000 0.981 658 T HN 0.210 8.047 8.240 -0.673 0.000 0.457 659 S N 6.323 121.552 115.700 -0.786 0.000 2.475 659 S HA 0.297 4.510 4.470 -0.428 0.000 0.298 659 S C -1.608 172.764 174.600 -0.380 0.000 1.119 659 S CA -1.280 56.643 58.200 -0.462 0.000 1.085 659 S CB 1.348 64.492 63.200 -0.094 0.000 1.028 659 S HN 0.053 7.977 8.310 -0.644 0.000 0.489 660 Q N 4.095 123.694 119.800 -0.336 0.000 2.377 660 Q HA 0.792 4.874 4.340 -0.822 -0.236 0.279 660 Q C -1.646 174.152 176.000 -0.337 0.000 1.049 660 Q CA -1.442 54.061 55.803 -0.500 0.000 0.825 660 Q CB 4.010 32.556 28.738 -0.319 0.000 1.401 660 Q HN 0.133 8.288 8.270 -0.191 0.000 0.404 661 Y N -3.298 116.978 120.300 -0.040 0.000 2.401 661 Y HA 0.185 4.699 4.550 -0.061 0.000 0.330 661 Y C -1.790 174.108 175.900 -0.003 0.000 1.071 661 Y CA -1.892 56.181 58.100 -0.044 0.000 1.049 661 Y CB 2.007 40.421 38.460 -0.077 0.000 1.239 661 Y HN -0.001 7.756 8.280 -0.872 0.000 0.437 662 L N 6.141 127.449 121.223 0.141 0.000 2.536 662 L HA 0.088 4.616 4.340 0.109 -0.123 0.282 662 L C -0.546 176.439 176.870 0.191 0.000 1.147 662 L CA 0.205 55.120 54.840 0.126 0.000 0.936 662 L CB -1.239 40.863 42.059 0.071 0.000 1.279 662 L HN 0.480 8.771 8.230 0.101 0.000 0.461 663 V N 2.446 122.505 119.914 0.241 0.000 2.495 663 V HA 0.385 4.651 4.120 0.243 0.000 0.298 663 V C -1.911 174.308 176.094 0.209 0.000 1.031 663 V CA -2.191 60.242 62.300 0.222 0.000 0.871 663 V CB 2.792 34.728 31.823 0.188 0.000 0.988 663 V HN 0.129 8.465 8.190 0.244 0.000 0.432 664 H N 4.227 123.332 119.070 0.058 0.000 2.641 664 H HA 0.205 4.819 4.556 0.097 0.000 0.295 664 H C -0.926 174.448 175.328 0.076 0.000 1.070 664 H CA -1.097 54.997 56.048 0.077 0.000 1.257 664 H CB -0.149 29.657 29.762 0.072 0.000 1.393 664 H HN 0.192 8.715 8.280 0.405 0.000 0.464 665 V N 3.538 123.477 119.914 0.041 0.000 2.971 665 V HA 0.082 4.197 4.120 -0.008 0.000 0.281 665 V C -2.532 173.709 176.094 0.245 0.000 1.470 665 V CA -0.180 62.154 62.300 0.057 0.000 0.966 665 V CB 2.817 34.618 31.823 -0.037 0.000 1.156 665 V HN -0.176 8.111 8.190 0.161 0.000 0.441 666 N N 5.831 124.653 118.700 0.204 0.000 3.046 666 N HA 0.000 4.855 4.740 0.192 0.000 0.240 666 N C 0.489 176.118 175.510 0.199 0.000 1.017 666 N CA 0.755 53.929 53.050 0.207 0.000 1.126 666 N CB 1.557 40.174 38.487 0.217 0.000 1.642 666 N HN 0.112 8.581 8.380 0.148 0.000 0.548 667 D N 1.506 121.977 120.400 0.118 0.000 2.087 667 D HA -0.237 4.445 4.640 0.070 0.000 0.192 667 D C 2.019 178.400 176.300 0.133 0.000 0.993 667 D CA 3.176 57.229 54.000 0.088 0.000 0.828 667 D CB -0.043 40.780 40.800 0.039 0.000 0.968 667 D HN 0.066 8.492 8.370 0.093 0.000 0.448 668 L N -2.920 118.380 121.223 0.128 0.000 2.353 668 L HA -0.246 4.150 4.340 0.093 0.000 0.220 668 L C 1.969 178.950 176.870 0.185 0.000 1.133 668 L CA 2.269 57.183 54.840 0.122 0.000 0.798 668 L CB -0.389 41.722 42.059 0.086 0.000 0.922 668 L HN -0.106 8.189 8.230 0.108 0.000 0.445 669 F N 0.207 120.211 119.950 0.089 0.000 2.053 669 F HA -0.286 4.282 4.527 0.067 0.000 0.292 669 F C 1.159 177.058 175.800 0.164 0.000 1.125 669 F CA 2.764 60.828 58.000 0.106 0.000 1.193 669 F CB -0.124 38.941 39.000 0.108 0.000 0.996 669 F HN -0.745 7.572 8.300 0.337 0.185 0.470 670 L N -1.712 119.825 121.223 0.524 0.000 1.990 670 L HA -0.607 4.003 4.340 0.450 0.000 0.213 670 L C 2.480 179.500 176.870 0.250 0.000 1.072 670 L CA 3.337 58.395 54.840 0.362 0.000 0.755 670 L CB -0.675 41.513 42.059 0.216 0.000 0.889 670 L HN -0.304 8.191 8.230 0.442 0.000 0.432 671 Q N -2.934 116.975 119.800 0.182 0.000 2.112 671 Q HA -0.400 3.983 4.340 0.071 0.000 0.206 671 Q C 2.061 178.113 176.000 0.086 0.000 0.987 671 Q CA 2.986 58.850 55.803 0.102 0.000 0.858 671 Q CB -0.717 28.064 28.738 0.072 0.000 0.905 671 Q HN -0.412 7.969 8.270 0.186 0.000 0.420 672 Y N 0.811 121.100 120.300 -0.019 0.000 2.145 672 Y HA -0.380 4.097 4.550 -0.122 0.000 0.286 672 Y C 1.889 177.740 175.900 -0.081 0.000 1.145 672 Y CA 3.090 61.127 58.100 -0.105 0.000 1.148 672 Y CB -0.213 38.119 38.460 -0.214 0.000 0.981 672 Y HN -0.674 7.665 8.280 0.253 0.092 0.507 673 I N -4.339 116.384 120.570 0.255 0.000 2.300 673 I HA -0.368 3.909 4.170 0.179 0.000 0.252 673 I C 1.212 177.285 176.117 -0.073 0.000 1.119 673 I CA 3.134 64.528 61.300 0.156 0.000 1.384 673 I CB -1.311 36.871 38.000 0.303 0.000 1.062 673 I HN -0.429 8.026 8.210 0.408 0.000 0.426 674 Q N -2.119 117.641 119.800 -0.066 0.000 2.141 674 Q HA -0.103 4.166 4.340 -0.119 0.000 0.194 674 Q C 2.267 178.169 176.000 -0.164 0.000 0.975 674 Q CA 1.162 56.904 55.803 -0.102 0.000 0.834 674 Q CB 0.525 29.236 28.738 -0.045 0.000 0.916 674 Q HN -0.719 7.419 8.270 -0.001 0.131 0.484 675 K N -0.828 119.476 120.400 -0.160 0.000 2.097 675 K HA -0.348 3.891 4.320 -0.135 0.000 0.214 675 K C 0.633 177.075 176.600 -0.263 0.000 1.052 675 K CA 2.605 58.781 56.287 -0.184 0.000 0.932 675 K CB 0.405 32.802 32.500 -0.171 0.000 0.716 675 K HN 0.167 8.349 8.250 -0.113 0.000 0.455 676 N N -4.890 113.550 118.700 -0.434 0.000 2.331 676 N HA 0.146 4.693 4.740 -0.320 0.000 0.280 676 N C -2.191 172.959 175.510 -0.601 0.000 1.155 676 N CA -0.987 51.777 53.050 -0.477 0.000 0.822 676 N CB 2.747 40.937 38.487 -0.495 0.000 1.619 676 N HN -0.264 7.792 8.380 -0.538 0.001 0.476 677 T N -3.497 110.832 114.554 -0.374 0.000 2.919 677 T HA 0.210 4.375 4.350 -0.309 0.000 0.282 677 T C -0.229 174.354 174.700 -0.196 0.000 1.020 677 T CA -1.473 60.454 62.100 -0.288 0.000 0.994 677 T CB 2.070 70.803 68.868 -0.226 0.000 1.180 677 T HN -0.139 7.928 8.240 -0.289 0.000 0.566 678 I N 0.629 121.117 120.570 -0.137 0.000 2.395 678 I HA 0.038 4.204 4.170 -0.006 0.000 0.289 678 I C -0.708 175.363 176.117 -0.076 0.000 1.023 678 I CA -0.033 61.231 61.300 -0.061 0.000 1.350 678 I CB 0.750 38.726 38.000 -0.040 0.000 1.409 678 I HN 0.152 8.247 8.210 -0.192 0.000 0.507 679 T N 8.965 123.505 114.554 -0.023 0.000 2.801 679 T HA 0.199 4.524 4.350 -0.042 0.000 0.306 679 T C -1.374 173.339 174.700 0.021 0.000 1.020 679 T CA 0.076 62.164 62.100 -0.019 0.000 0.948 679 T CB 0.400 69.255 68.868 -0.022 0.000 0.962 679 T HN 0.228 8.473 8.240 0.007 0.000 0.465 680 L N 9.455 130.683 121.223 0.008 0.000 2.301 680 L HA 0.564 5.106 4.340 0.064 -0.163 0.278 680 L C -2.188 174.668 176.870 -0.023 0.000 1.022 680 L CA -1.229 53.629 54.840 0.031 0.000 0.854 680 L CB 1.931 44.023 42.059 0.056 0.000 1.226 680 L HN -0.082 8.137 8.230 -0.018 0.000 0.429 681 E N 6.429 126.590 120.200 -0.064 0.000 2.242 681 E HA 0.145 4.438 4.350 -0.096 0.000 0.275 681 E C -1.667 174.747 176.600 -0.310 0.000 1.002 681 E CA -1.073 55.251 56.400 -0.127 0.000 0.841 681 E CB 1.914 31.570 29.700 -0.073 0.000 1.109 681 E HN 0.359 8.696 8.360 -0.038 0.000 0.394 682 V N 2.420 122.168 119.914 -0.276 0.000 2.311 682 V HA 0.180 3.957 4.120 -0.571 0.000 0.275 682 V C -0.932 174.953 176.094 -0.348 0.000 1.022 682 V CA -0.778 61.312 62.300 -0.349 0.000 0.830 682 V CB -0.420 31.382 31.823 -0.035 0.000 1.012 682 V HN -0.142 7.938 8.190 -0.182 0.000 0.452 683 H N 6.163 125.055 119.070 -0.297 0.000 2.479 683 H HA 0.438 4.890 4.556 -0.174 0.000 0.335 683 H C -1.902 173.245 175.328 -0.302 0.000 1.142 683 H CA -2.396 53.477 56.048 -0.290 0.000 1.234 683 H CB 1.634 31.198 29.762 -0.331 0.000 1.503 683 H HN -0.321 6.976 8.280 -1.638 0.000 0.510 684 Q N 1.340 121.095 119.800 -0.076 0.000 2.294 684 Q HA 0.106 4.421 4.340 -0.041 0.000 0.257 684 Q C -1.694 174.019 176.000 -0.478 0.000 0.955 684 Q CA -0.693 54.998 55.803 -0.186 0.000 0.936 684 Q CB 1.717 30.404 28.738 -0.084 0.000 1.188 684 Q HN -0.073 8.175 8.270 -0.036 0.000 0.420 685 A N 7.343 130.102 122.820 -0.102 0.000 2.366 685 A HA 0.170 4.547 4.320 0.095 0.000 0.322 685 A C -1.368 176.093 177.584 -0.206 0.000 1.397 685 A CA -0.641 51.436 52.037 0.066 0.000 0.984 685 A CB 0.446 19.817 19.000 0.618 0.000 1.149 685 A HN -0.011 8.187 8.150 0.079 0.000 0.540 686 Y N 3.778 123.950 120.300 -0.213 0.000 2.326 686 Y HA 0.006 4.504 4.550 -0.088 0.000 0.324 686 Y C -0.483 175.224 175.900 -0.321 0.000 1.291 686 Y CA -1.942 56.023 58.100 -0.225 0.000 1.348 686 Y CB 1.114 39.446 38.460 -0.213 0.000 1.294 686 Y HN -0.334 7.332 8.280 -1.023 0.000 0.525 687 S N -3.022 112.686 115.700 0.013 0.000 2.660 687 S HA -0.068 4.397 4.470 -0.007 0.000 0.223 687 S C -0.256 174.319 174.600 -0.041 0.000 0.963 687 S CA 1.427 59.620 58.200 -0.012 0.000 0.932 687 S CB 0.123 63.339 63.200 0.025 0.000 0.775 687 S HN 0.053 8.416 8.310 0.089 0.000 0.531 688 T N -4.399 110.100 114.554 -0.092 0.000 3.313 688 T HA 0.092 4.431 4.350 -0.018 0.000 0.266 688 T C -0.406 174.232 174.700 -0.104 0.000 0.987 688 T CA 0.009 62.074 62.100 -0.059 0.000 1.086 688 T CB 1.209 70.059 68.868 -0.029 0.000 1.159 688 T HN -0.503 7.571 8.240 -0.094 0.110 0.450 689 E N 0.004 120.119 120.200 -0.142 0.000 2.431 689 E HA 0.364 4.727 4.350 0.020 0.000 0.268 689 E C -2.603 173.785 176.600 -0.353 0.000 0.953 689 E CA -1.390 54.966 56.400 -0.073 0.000 0.810 689 E CB 3.395 33.173 29.700 0.130 0.000 1.369 689 E HN -0.443 7.897 8.360 -0.033 0.000 0.440 690 Y N -2.439 117.945 120.300 0.141 0.000 2.361 690 Y HA 0.657 5.151 4.550 -0.330 -0.142 0.328 690 Y C -0.637 175.259 175.900 -0.007 0.000 1.044 690 Y CA -1.244 56.824 58.100 -0.053 0.000 1.085 690 Y CB 2.432 40.871 38.460 -0.034 0.000 1.194 690 Y HN 0.195 8.680 8.280 0.342 0.000 0.438 691 E N 2.775 123.017 120.200 0.071 0.000 2.408 691 E HA 0.444 4.852 4.350 0.096 0.000 0.275 691 E C -1.802 174.841 176.600 0.072 0.000 0.935 691 E CA -2.445 54.027 56.400 0.121 0.000 0.775 691 E CB 3.553 33.389 29.700 0.226 0.000 1.277 691 E HN 0.224 8.464 8.360 -0.201 0.000 0.455 692 T N 3.897 118.492 114.554 0.069 0.000 2.882 692 T HA 0.179 4.578 4.350 0.081 0.000 0.287 692 T C -0.512 174.195 174.700 0.012 0.000 0.992 692 T CA 0.258 62.391 62.100 0.054 0.000 1.076 692 T CB 0.524 69.420 68.868 0.047 0.000 0.961 692 T HN 0.261 8.537 8.240 0.060 0.000 0.490 693 I N -2.956 117.585 120.570 -0.049 0.000 4.442 693 I HA 0.521 4.646 4.170 -0.075 0.000 0.331 693 I C -1.890 173.999 176.117 -0.379 0.000 1.364 693 I CA -1.019 60.211 61.300 -0.117 0.000 1.207 693 I CB 1.673 39.674 38.000 0.002 0.000 1.298 693 I HN -0.384 7.788 8.210 -0.063 0.000 0.463 694 A N -0.602 122.005 122.820 -0.355 0.000 2.594 694 A HA 0.599 4.779 4.320 -0.516 -0.170 0.295 694 A C -2.468 174.979 177.584 -0.229 0.000 1.071 694 A CA -0.465 51.292 52.037 -0.467 0.000 0.685 694 A CB 3.263 21.823 19.000 -0.734 0.000 1.285 694 A HN -0.775 7.247 8.150 -0.214 0.000 0.405 695 A N 0.499 123.214 122.820 -0.175 0.000 2.512 695 A HA 0.455 4.722 4.320 -0.089 0.000 0.294 695 A C -2.277 175.272 177.584 -0.060 0.000 1.054 695 A CA 0.374 52.353 52.037 -0.096 0.000 0.756 695 A CB 2.554 21.508 19.000 -0.075 0.000 1.293 695 A HN -0.008 8.020 8.150 -0.202 0.000 0.395 696 C N 2.377 121.658 119.300 -0.032 0.000 3.108 696 C HA 0.401 4.856 4.460 -0.009 0.000 0.321 696 C C -1.522 173.459 174.990 -0.015 0.000 1.357 696 C CA -2.392 56.622 59.018 -0.006 0.000 1.562 696 C CB 3.900 31.659 27.740 0.033 0.000 2.003 696 C HN 0.095 8.305 8.230 -0.033 0.000 0.460 697 Q N -0.667 119.124 119.800 -0.014 0.000 2.368 697 Q HA 0.220 4.527 4.340 -0.056 0.000 0.263 697 Q C -0.868 175.091 176.000 -0.067 0.000 1.009 697 Q CA -1.509 54.267 55.803 -0.045 0.000 0.818 697 Q CB 0.177 28.887 28.738 -0.046 0.000 1.239 697 Q HN 0.372 8.644 8.270 0.003 0.000 0.464 698 L N 5.897 127.043 121.223 -0.128 0.000 2.283 698 L HA 0.075 4.313 4.340 -0.170 0.000 0.287 698 L C -1.580 175.023 176.870 -0.445 0.000 1.073 698 L CA -0.074 54.610 54.840 -0.261 0.000 0.822 698 L CB -0.347 41.517 42.059 -0.326 0.000 1.186 698 L HN 0.790 8.875 8.230 -0.112 0.078 0.436 699 K N 1.347 121.449 120.400 -0.497 0.000 2.523 699 K HA 0.274 4.148 4.320 -0.744 0.000 0.257 699 K C -2.084 174.176 176.600 -0.566 0.000 0.932 699 K CA -0.921 55.020 56.287 -0.575 0.000 0.812 699 K CB 2.731 35.066 32.500 -0.274 0.000 1.326 699 K HN -0.263 7.805 8.250 -0.304 0.000 0.433 700 F N 1.491 121.399 119.950 -0.071 0.000 2.426 700 F HA 0.362 4.938 4.527 0.082 0.000 0.348 700 F C -0.224 175.608 175.800 0.054 0.000 1.124 700 F CA -1.288 56.648 58.000 -0.107 0.000 1.008 700 F CB 1.535 40.048 39.000 -0.812 0.000 1.139 700 F HN 0.274 8.332 8.300 -0.403 0.000 0.452 701 H N 1.797 121.004 119.070 0.229 0.000 2.344 701 H HA 0.008 4.660 4.556 0.160 0.000 0.307 701 H C 1.706 177.181 175.328 0.246 0.000 1.057 701 H CA 2.198 58.365 56.048 0.197 0.000 1.373 701 H CB 0.704 30.559 29.762 0.155 0.000 1.421 701 H HN 0.444 9.164 8.280 0.735 0.000 0.532 702 E N 0.424 120.903 120.200 0.465 0.000 2.097 702 E HA -0.455 4.067 4.350 0.286 0.000 0.196 702 E C 1.503 178.322 176.600 0.365 0.000 1.000 702 E CA 3.643 60.270 56.400 0.379 0.000 0.804 702 E CB -1.262 28.676 29.700 0.396 0.000 0.740 702 E HN 0.276 8.952 8.360 0.527 0.000 0.454 703 I N -1.931 118.938 120.570 0.498 0.000 2.381 703 I HA -0.381 4.184 4.170 0.418 -0.144 0.255 703 I C 0.726 177.007 176.117 0.273 0.000 1.140 703 I CA 2.413 63.971 61.300 0.430 0.000 1.404 703 I CB -0.211 38.058 38.000 0.449 0.000 1.075 703 I HN -0.222 8.351 8.210 0.615 0.007 0.433 704 L N -3.439 117.933 121.223 0.248 0.000 2.093 704 L HA -0.335 4.116 4.340 0.185 0.000 0.208 704 L C 1.419 178.377 176.870 0.148 0.000 1.085 704 L CA 2.386 57.336 54.840 0.182 0.000 0.755 704 L CB 0.079 42.228 42.059 0.151 0.000 0.904 704 L HN -0.194 8.028 8.230 0.276 0.173 0.435 705 E N -2.795 117.496 120.200 0.152 0.000 2.192 705 E HA 0.084 4.495 4.350 0.101 0.000 0.196 705 E C 0.218 176.880 176.600 0.103 0.000 0.922 705 E CA 1.242 57.712 56.400 0.116 0.000 0.924 705 E CB 1.458 31.224 29.700 0.111 0.000 0.911 705 E HN 0.043 8.383 8.360 0.184 0.131 0.478 706 K N -1.175 119.294 120.400 0.116 0.000 2.179 706 K HA 0.151 4.644 4.320 0.055 -0.139 0.238 706 K C -0.948 175.698 176.600 0.077 0.000 1.033 706 K CA -0.531 55.804 56.287 0.080 0.000 0.926 706 K CB 1.979 34.520 32.500 0.069 0.000 1.151 706 K HN -0.026 8.313 8.250 0.147 0.000 0.492 707 S N -2.293 113.415 115.700 0.014 0.000 2.652 707 S HA 0.062 4.548 4.470 0.025 0.000 0.273 707 S C -1.439 173.102 174.600 -0.100 0.000 1.172 707 S CA -0.003 58.183 58.200 -0.022 0.000 1.009 707 S CB 1.690 64.867 63.200 -0.039 0.000 1.094 707 S HN 0.276 8.581 8.310 -0.009 0.000 0.471 708 G N 2.407 111.099 108.800 -0.179 0.000 2.288 708 G HA2 -0.091 3.740 3.960 -0.214 0.000 0.227 708 G HA3 -0.091 3.751 3.960 -0.197 0.000 0.227 708 G C -2.098 172.569 174.900 -0.389 0.000 1.339 708 G CA -0.013 44.944 45.100 -0.239 0.000 1.057 708 G HN -0.138 8.040 8.290 -0.186 0.000 0.470 709 R N 3.858 124.129 120.500 -0.381 0.000 2.853 709 R HA -0.087 4.084 4.340 -0.496 -0.129 0.238 709 R C -0.583 175.280 176.300 -0.729 0.000 1.538 709 R CA 0.150 55.914 56.100 -0.560 0.000 1.166 709 R CB -1.119 28.825 30.300 -0.594 0.000 1.201 709 R HN 0.188 8.277 8.270 -0.301 0.000 0.606 710 I N 6.572 126.668 120.570 -0.790 0.000 2.347 710 I HA 0.041 3.983 4.170 -0.381 0.000 0.283 710 I C -0.893 174.980 176.117 -0.407 0.000 1.058 710 I CA -1.558 59.400 61.300 -0.570 0.000 1.202 710 I CB 0.238 37.971 38.000 -0.446 0.000 1.386 710 I HN -0.352 7.253 8.210 -0.976 0.020 0.475 711 F N 7.109 127.006 119.950 -0.088 0.000 2.623 711 F HA -0.221 4.315 4.527 0.016 0.000 0.383 711 F C 0.185 176.029 175.800 0.074 0.000 1.077 711 F CA 1.383 59.378 58.000 -0.009 0.000 1.268 711 F CB -0.262 38.712 39.000 -0.043 0.000 1.053 711 F HN -0.117 7.838 8.300 -0.575 0.000 0.571 712 C N 4.883 124.328 119.300 0.242 0.000 3.321 712 C HA 0.271 4.829 4.460 0.164 0.000 0.329 712 C C -2.035 172.882 174.990 -0.122 0.000 1.394 712 C CA -0.739 58.381 59.018 0.170 0.000 1.291 712 C CB 3.364 31.365 27.740 0.435 0.000 1.606 712 C HN 0.523 8.877 8.230 0.206 0.000 0.463 713 T N -1.076 113.401 114.554 -0.128 0.000 2.816 713 T HA 0.423 4.460 4.350 -0.523 0.000 0.299 713 T C -1.921 172.746 174.700 -0.054 0.000 1.230 713 T CA -1.243 60.723 62.100 -0.223 0.000 1.007 713 T CB 2.541 71.365 68.868 -0.073 0.000 1.289 713 T HN -0.187 8.055 8.240 0.004 0.000 0.508 714 A N 1.097 123.941 122.820 0.040 0.000 2.475 714 A HA 0.478 4.873 4.320 0.126 0.000 0.301 714 A C -1.854 175.809 177.584 0.131 0.000 1.059 714 A CA -0.511 51.619 52.037 0.155 0.000 0.710 714 A CB 2.519 21.707 19.000 0.314 0.000 1.288 714 A HN -0.102 8.053 8.150 0.009 0.000 0.408 715 S N 0.567 116.334 115.700 0.112 0.000 2.616 715 S HA 0.235 4.778 4.470 0.121 0.000 0.277 715 S C -0.480 174.194 174.600 0.124 0.000 1.234 715 S CA -0.910 57.357 58.200 0.112 0.000 1.028 715 S CB 1.223 64.475 63.200 0.087 0.000 0.988 715 S HN 0.048 8.419 8.310 0.101 0.000 0.522 716 L N 2.186 123.504 121.223 0.158 0.000 2.346 716 L HA 0.282 4.680 4.340 0.096 0.000 0.276 716 L C -1.748 175.201 176.870 0.132 0.000 1.006 716 L CA -0.717 54.218 54.840 0.158 0.000 0.817 716 L CB 3.000 45.232 42.059 0.290 0.000 1.272 716 L HN -0.314 8.023 8.230 0.178 0.000 0.421 717 I N 0.761 121.335 120.570 0.007 0.000 2.569 717 I HA 0.433 4.817 4.170 0.049 -0.185 0.296 717 I C -0.211 175.784 176.117 -0.203 0.000 1.028 717 I CA -1.914 59.367 61.300 -0.030 0.000 1.082 717 I CB 3.914 41.907 38.000 -0.012 0.000 1.264 717 I HN 0.156 8.349 8.210 -0.029 0.000 0.429 718 G N 3.103 111.784 108.800 -0.198 0.000 2.380 718 G HA2 0.243 4.044 3.960 -0.606 0.000 0.262 718 G HA3 0.243 4.091 3.960 -0.187 0.000 0.262 718 G C 0.489 175.291 174.900 -0.163 0.000 1.243 718 G CA -0.422 44.495 45.100 -0.305 0.000 0.865 718 G HN -0.008 8.134 8.290 -0.048 0.119 0.513 719 T N 4.699 119.150 114.554 -0.172 0.000 2.668 719 T HA -0.213 4.088 4.350 -0.081 0.000 0.262 719 T C 1.153 175.821 174.700 -0.053 0.000 1.045 719 T CA 2.624 64.668 62.100 -0.094 0.000 1.152 719 T CB 0.269 69.087 68.868 -0.083 0.000 0.864 719 T HN -0.016 7.962 8.240 -0.245 0.114 0.419 720 K N 0.484 120.859 120.400 -0.043 0.000 2.054 720 K HA 0.017 4.330 4.320 -0.013 0.000 0.207 720 K C 1.911 178.509 176.600 -0.004 0.000 1.031 720 K CA 1.256 57.534 56.287 -0.015 0.000 0.952 720 K CB -0.189 32.310 32.500 -0.002 0.000 0.775 720 K HN -0.326 7.890 8.250 -0.058 0.000 0.447 721 G N -1.760 107.045 108.800 0.008 0.000 2.532 721 G HA2 -0.290 3.689 3.960 0.032 0.000 0.222 721 G HA3 -0.290 3.706 3.960 0.060 0.000 0.222 721 G C -0.530 174.389 174.900 0.031 0.000 1.102 721 G CA 0.589 45.709 45.100 0.033 0.000 0.742 721 G HN 0.228 8.520 8.290 0.005 0.000 0.577 722 D N -4.235 116.171 120.400 0.010 0.000 2.699 722 D HA -0.334 4.481 4.640 -0.005 -0.179 0.239 722 D C -1.309 175.016 176.300 0.042 0.000 1.136 722 D CA 1.071 55.079 54.000 0.013 0.000 0.668 722 D CB -2.460 38.348 40.800 0.012 0.000 1.060 722 D HN 0.043 8.352 8.370 -0.013 0.054 0.429 723 I N -2.035 118.579 120.570 0.074 0.000 2.291 723 I HA 0.302 4.532 4.170 0.100 0.000 0.290 723 I C -0.796 175.403 176.117 0.137 0.000 1.050 723 I CA -2.609 58.770 61.300 0.132 0.000 1.245 723 I CB 0.452 38.599 38.000 0.245 0.000 1.405 723 I HN -0.486 7.757 8.210 0.055 0.000 0.478 724 P HA -0.048 4.420 4.420 0.079 0.000 0.226 724 P C -0.615 176.758 177.300 0.121 0.000 1.153 724 P CA 1.704 64.858 63.100 0.090 0.000 0.777 724 P CB 0.032 31.770 31.700 0.062 0.000 0.794 725 N N -2.566 116.217 118.700 0.138 0.000 2.538 725 N HA 0.059 4.876 4.740 0.130 0.000 0.291 725 N C -0.754 174.863 175.510 0.178 0.000 1.323 725 N CA -1.083 52.047 53.050 0.134 0.000 0.934 725 N CB -1.031 37.509 38.487 0.088 0.000 1.255 725 N HN -0.273 8.134 8.380 0.133 0.053 0.509 726 F N 1.338 121.332 119.950 0.073 0.000 2.075 726 F HA -0.326 4.237 4.527 0.059 0.000 0.297 726 F C -0.905 175.003 175.800 0.180 0.000 1.113 726 F CA 2.978 61.033 58.000 0.091 0.000 1.218 726 F CB 1.201 40.248 39.000 0.078 0.000 0.984 726 F HN -0.869 7.569 8.300 0.349 0.071 0.472 727 G N -7.944 101.051 108.800 0.324 0.000 2.325 727 G HA2 -0.023 4.044 3.960 0.179 0.000 0.297 727 G HA3 -0.023 4.274 3.960 0.324 -0.143 0.297 727 G C -3.284 171.747 174.900 0.217 0.000 1.448 727 G CA -0.344 44.908 45.100 0.254 0.000 0.838 727 G HN -1.039 7.467 8.290 0.360 0.000 0.579 728 T N 0.330 114.969 114.554 0.142 0.000 2.888 728 T HA 0.511 5.081 4.350 0.139 -0.137 0.284 728 T C -1.736 173.031 174.700 0.112 0.000 1.017 728 T CA -0.654 61.518 62.100 0.119 0.000 1.022 728 T CB 2.879 71.795 68.868 0.080 0.000 1.013 728 T HN -0.349 7.957 8.240 0.110 0.000 0.465 729 V N 3.540 123.537 119.914 0.138 0.000 2.483 729 V HA 0.242 4.458 4.120 0.160 0.000 0.295 729 V C -2.244 173.923 176.094 0.121 0.000 1.035 729 V CA -2.092 60.315 62.300 0.178 0.000 0.896 729 V CB 2.964 34.960 31.823 0.290 0.000 0.986 729 V HN 0.142 8.416 8.190 0.141 0.000 0.447 730 E N 9.320 129.606 120.200 0.143 0.000 2.073 730 E HA 0.313 4.656 4.350 -0.012 0.000 0.269 730 E C -1.586 175.139 176.600 0.208 0.000 0.917 730 E CA -1.020 55.436 56.400 0.094 0.000 0.757 730 E CB 0.727 30.484 29.700 0.095 0.000 1.111 730 E HN -0.243 8.224 8.360 0.178 0.000 0.410 731 Y N 1.190 121.626 120.300 0.227 0.000 2.677 731 Y HA 0.651 5.309 4.550 0.179 0.000 0.334 731 Y C -2.695 173.413 175.900 0.346 0.000 1.154 731 Y CA -2.680 55.552 58.100 0.220 0.000 1.070 731 Y CB 2.944 41.507 38.460 0.171 0.000 1.294 731 Y HN -0.459 7.643 8.280 -0.298 0.000 0.475 732 W N -3.340 118.225 121.300 0.442 0.000 3.425 732 W HA 0.423 5.278 4.660 0.325 0.000 0.318 732 W C -2.936 173.664 176.519 0.136 0.000 1.201 732 W CA -1.110 56.367 57.345 0.219 0.000 1.212 732 W CB 2.269 31.673 29.460 -0.094 0.000 1.355 732 W HN -0.267 7.967 8.180 0.090 0.000 0.515 733 F N -2.405 117.518 119.950 -0.046 0.000 2.541 733 F HA 0.828 4.890 4.527 -0.775 0.000 0.331 733 F C -1.769 173.808 175.800 -0.371 0.000 1.057 733 F CA -2.333 55.349 58.000 -0.530 0.000 0.975 733 F CB 2.914 41.350 39.000 -0.939 0.000 1.246 733 F HN -0.016 8.280 8.300 -0.007 0.000 0.484 734 R N -3.301 116.844 120.500 -0.591 0.000 2.561 734 R HA 0.257 4.476 4.340 -0.395 -0.116 0.266 734 R C -2.496 173.520 176.300 -0.473 0.000 1.091 734 R CA -0.303 55.544 56.100 -0.421 0.000 0.927 734 R CB 3.057 33.259 30.300 -0.163 0.000 1.240 734 R HN 0.230 7.917 8.270 -0.972 0.000 0.449 735 L N 3.061 124.130 121.223 -0.256 0.000 2.457 735 L HA 0.528 4.775 4.340 -0.155 0.000 0.266 735 L C -1.664 175.127 176.870 -0.131 0.000 0.979 735 L CA -0.542 54.202 54.840 -0.160 0.000 0.857 735 L CB 2.176 44.174 42.059 -0.103 0.000 1.213 735 L HN 0.326 8.509 8.230 -0.217 -0.083 0.418 736 R N 6.410 126.845 120.500 -0.108 0.000 2.781 736 R HA 0.277 4.560 4.340 -0.095 0.000 0.269 736 R C -2.098 174.164 176.300 -0.063 0.000 1.025 736 R CA -1.958 54.087 56.100 -0.091 0.000 0.914 736 R CB 4.166 34.410 30.300 -0.093 0.000 1.236 736 R HN -0.034 8.174 8.270 -0.103 0.000 0.465 737 V N 1.894 121.771 119.914 -0.060 0.000 2.409 737 V HA -0.078 4.378 4.120 -0.025 -0.352 0.270 737 V C 0.086 176.160 176.094 -0.033 0.000 1.019 737 V CA 0.911 63.187 62.300 -0.041 0.000 1.066 737 V CB 0.118 31.912 31.823 -0.048 0.000 1.021 737 V HN 0.390 8.537 8.190 -0.072 0.000 0.476 738 S N 8.848 124.536 115.700 -0.019 0.000 2.763 738 S HA 0.049 4.500 4.470 -0.031 0.000 0.237 738 S C 0.333 174.925 174.600 -0.013 0.000 0.966 738 S CA -0.116 58.072 58.200 -0.021 0.000 1.017 738 S CB 0.049 63.239 63.200 -0.017 0.000 0.780 738 S HN 0.621 8.823 8.310 -0.005 0.105 0.476 739 G N 1.119 109.911 108.800 -0.013 0.000 2.491 739 G HA2 0.080 4.037 3.960 -0.005 0.000 0.242 739 G HA3 0.080 4.034 3.960 -0.011 0.000 0.242 739 G C -2.157 172.734 174.900 -0.014 0.000 1.266 739 G CA -1.333 43.761 45.100 -0.010 0.000 0.844 739 G HN -0.349 7.810 8.290 -0.018 0.121 0.571 740 P HA 0.119 4.531 4.420 -0.014 0.000 0.271 740 P C -1.211 176.081 177.300 -0.013 0.000 1.216 740 P CA -0.187 62.906 63.100 -0.012 0.000 0.776 740 P CB 0.985 32.679 31.700 -0.010 0.000 0.881 741 S N 0.572 116.263 115.700 -0.014 0.000 2.677 741 S HA 0.227 4.689 4.470 -0.013 0.000 0.304 741 S C -0.330 174.262 174.600 -0.013 0.000 1.108 741 S CA -0.549 57.642 58.200 -0.014 0.000 0.944 741 S CB 1.344 64.534 63.200 -0.017 0.000 1.127 741 S HN -0.157 8.144 8.310 -0.015 0.000 0.511 742 S N 3.573 119.266 115.700 -0.012 0.000 3.036 742 S HA 0.137 4.602 4.470 -0.010 0.000 0.301 742 S C -0.451 174.142 174.600 -0.011 0.000 1.205 742 S CA 0.217 58.411 58.200 -0.010 0.000 0.999 742 S CB -0.899 62.295 63.200 -0.009 0.000 1.337 742 S HN 0.395 8.698 8.310 -0.012 0.000 0.515 743 G N 0.000 108.793 108.800 -0.011 0.000 5.446 743 G HA2 0.000 nan 3.960 nan 0.000 0.244 743 G HA3 0.000 3.953 3.960 -0.013 0.000 0.244 743 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 743 G HN 0.000 8.283 8.290 -0.011 0.000 0.925