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 2rqa_1_A DATA FIRST_RESID 542 DATA SEQUENCE GPHMQFPVEH VQLLCINcMV AVGHGSDLRK VEGTHHVNVN PNFSNYYNVS DATA SEQUENCE RDPVVINKVF KDWKPGGVIS CRNcGEVWGL QMIYKSVKLP VLKVRSMLLE DATA SEQUENCE TPQGRIQAKK WSRVPFSVPD FDFLQHCAEN LSDLSLD 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 542 G HA2 0.000 nan 3.960 nan 0.000 0.244 542 G HA3 0.000 3.975 3.960 0.025 0.000 0.244 542 G C 0.000 174.918 174.900 0.030 0.000 0.946 542 G CA 0.000 45.113 45.100 0.021 0.000 0.502 543 P HA 0.166 4.594 4.420 0.012 0.000 0.307 543 P C -1.015 176.332 177.300 0.079 0.000 1.306 543 P CA -0.724 62.378 63.100 0.004 0.000 0.742 543 P CB 0.995 32.645 31.700 -0.085 0.000 1.349 544 H N -4.313 114.774 119.070 0.029 0.000 2.827 544 H HA -0.119 4.459 4.556 0.038 0.000 0.330 544 H C -0.680 174.676 175.328 0.047 0.000 1.236 544 H CA -0.151 55.914 56.048 0.029 0.000 1.165 544 H CB -0.995 28.769 29.762 0.004 0.000 1.532 544 H HN -0.001 8.178 8.280 -0.168 0.000 0.434 545 M N -1.342 118.381 119.600 0.205 0.000 2.841 545 M HA -0.294 4.392 4.480 0.343 0.000 0.415 545 M C -1.254 175.261 176.300 0.358 0.000 1.782 545 M CA 1.208 56.735 55.300 0.379 0.000 1.176 545 M CB -0.811 32.038 32.600 0.415 0.000 2.091 545 M HN -0.193 8.187 8.290 0.150 0.000 0.484 546 Q N 3.860 123.623 119.800 -0.061 0.000 2.316 546 Q HA 0.154 4.602 4.340 0.180 0.000 0.264 546 Q C -2.325 173.366 176.000 -0.516 0.000 0.987 546 Q CA -0.438 55.312 55.803 -0.088 0.000 0.852 546 Q CB 2.094 30.768 28.738 -0.106 0.000 1.287 546 Q HN -0.036 8.027 8.270 -0.345 0.000 0.448 547 F N 0.635 120.635 119.950 0.083 0.000 3.051 547 F HA 0.378 4.982 4.527 0.127 0.000 0.363 547 F C -2.593 173.281 175.800 0.124 0.000 1.257 547 F CA -2.690 55.381 58.000 0.118 0.000 1.126 547 F CB 2.198 41.282 39.000 0.140 0.000 1.476 547 F HN 0.217 8.734 8.300 0.360 0.000 0.576 548 P HA 0.144 4.642 4.420 0.131 0.000 0.278 548 P C 0.676 178.089 177.300 0.188 0.000 1.238 548 P CA -1.212 61.953 63.100 0.108 0.000 0.794 548 P CB 0.768 32.409 31.700 -0.098 0.000 0.955 549 V N 0.155 120.180 119.914 0.186 0.000 2.324 549 V HA -0.483 3.745 4.120 0.180 0.000 0.250 549 V C 0.569 176.738 176.094 0.126 0.000 1.060 549 V CA 3.846 66.247 62.300 0.168 0.000 1.042 549 V CB -0.473 31.454 31.823 0.173 0.000 0.650 549 V HN 0.259 8.550 8.190 0.170 0.000 0.450 550 E N -5.689 114.582 120.200 0.118 0.000 2.267 550 E HA -0.273 4.172 4.350 0.158 0.000 0.197 550 E C 0.566 177.322 176.600 0.260 0.000 0.998 550 E CA 2.022 58.512 56.400 0.150 0.000 0.830 550 E CB -0.992 28.762 29.700 0.091 0.000 0.751 550 E HN 0.276 8.690 8.360 0.084 -0.003 0.491 551 H N -2.355 116.759 119.070 0.073 0.000 2.582 551 H HA 0.117 4.702 4.556 0.048 0.000 0.269 551 H C 0.022 175.379 175.328 0.050 0.000 0.962 551 H CA 0.131 56.217 56.048 0.064 0.000 1.230 551 H CB 2.043 31.849 29.762 0.073 0.000 1.445 551 H HN -0.252 7.977 8.280 0.241 0.196 0.528 552 V N 0.419 120.429 119.914 0.160 0.000 2.406 552 V HA 0.073 4.417 4.120 0.040 -0.200 0.272 552 V C -1.648 174.368 176.094 -0.130 0.000 1.043 552 V CA -0.596 61.712 62.300 0.012 0.000 0.915 552 V CB 1.077 32.900 31.823 -0.000 0.000 0.988 552 V HN -0.207 7.943 8.190 0.177 0.145 0.466 553 Q N 7.554 127.252 119.800 -0.170 0.000 2.274 553 Q HA 0.276 4.509 4.340 -0.288 -0.066 0.260 553 Q C -1.720 174.125 176.000 -0.258 0.000 0.974 553 Q CA -1.937 53.707 55.803 -0.265 0.000 0.876 553 Q CB 3.721 32.276 28.738 -0.306 0.000 1.297 553 Q HN -0.067 8.127 8.270 -0.126 0.000 0.446 554 L N 5.044 126.117 121.223 -0.250 0.000 2.325 554 L HA 0.090 4.294 4.340 -0.227 0.000 0.284 554 L C -1.106 175.656 176.870 -0.180 0.000 1.089 554 L CA 0.091 54.811 54.840 -0.199 0.000 0.836 554 L CB -0.849 41.136 42.059 -0.124 0.000 1.184 554 L HN -0.108 7.946 8.230 -0.249 0.026 0.444 555 L N 1.029 122.158 121.223 -0.156 0.000 2.194 555 L HA 0.404 4.753 4.340 -0.128 -0.086 0.248 555 L C -1.158 175.680 176.870 -0.053 0.000 1.071 555 L CA -1.384 53.391 54.840 -0.109 0.000 0.901 555 L CB 3.439 45.444 42.059 -0.090 0.000 1.497 555 L HN -0.125 8.010 8.230 -0.159 0.000 0.442 556 C N 1.573 120.890 119.300 0.028 0.000 2.225 556 C HA 0.448 5.179 4.460 0.134 -0.190 0.323 556 C C 1.727 176.756 174.990 0.066 0.000 1.164 556 C CA -2.152 56.937 59.018 0.118 0.000 1.565 556 C CB -1.827 26.049 27.740 0.228 0.000 2.124 556 C HN 0.288 8.579 8.230 0.017 -0.050 0.461 557 I N 5.053 125.645 120.570 0.038 0.000 2.285 557 I HA -0.545 3.623 4.170 -0.003 0.000 0.253 557 I C -0.131 176.004 176.117 0.031 0.000 1.104 557 I CA 2.833 64.142 61.300 0.016 0.000 1.372 557 I CB 0.054 38.055 38.000 0.001 0.000 1.057 557 I HN 0.210 8.435 8.210 0.025 0.000 0.431 558 N N -0.452 118.284 118.700 0.059 0.000 2.124 558 N HA -0.114 4.647 4.740 0.035 0.000 0.188 558 N C 1.247 176.783 175.510 0.044 0.000 1.045 558 N CA 2.241 55.321 53.050 0.049 0.000 0.846 558 N CB -0.039 38.484 38.487 0.061 0.000 1.020 558 N HN -0.036 8.378 8.380 0.091 0.022 0.432 559 c N -1.505 117.132 118.600 0.061 0.000 2.610 559 c HA -0.190 4.405 4.570 0.041 0.000 0.285 559 c C 0.362 174.476 174.090 0.039 0.000 1.267 559 c CA 1.765 58.126 56.329 0.053 0.000 1.716 559 c CB -0.481 42.073 42.510 0.073 0.000 2.117 559 c HN -0.235 8.048 8.230 0.089 0.000 0.481 560 M N -2.510 117.113 119.600 0.037 0.000 2.575 560 M HA -0.382 4.147 4.480 -0.003 -0.051 0.212 560 M C -0.951 175.353 176.300 0.007 0.000 0.479 560 M CA 1.240 56.546 55.300 0.010 0.000 0.603 560 M CB -2.791 29.812 32.600 0.005 0.000 2.193 560 M HN -0.075 8.261 8.290 0.055 -0.013 0.810 561 V N -5.506 114.417 119.914 0.015 0.000 3.477 561 V HA 0.140 4.275 4.120 0.024 0.000 0.297 561 V C -1.656 174.439 176.094 0.001 0.000 1.433 561 V CA -1.651 60.667 62.300 0.030 0.000 1.052 561 V CB 0.569 32.439 31.823 0.078 0.000 0.895 561 V HN -0.262 7.940 8.190 0.020 0.000 0.438 562 A N -0.762 122.015 122.820 -0.071 0.000 2.189 562 A HA -0.261 4.131 4.320 -0.176 -0.177 0.563 562 A C -0.973 176.383 177.584 -0.381 0.000 0.534 562 A CA 0.849 52.790 52.037 -0.159 0.000 0.372 562 A CB -1.818 17.116 19.000 -0.109 0.000 3.240 562 A HN -0.580 7.488 8.150 -0.063 0.044 0.455 563 V N -3.472 116.129 119.914 -0.522 0.000 3.660 563 V HA 0.186 2.519 4.120 -2.977 0.000 0.276 563 V C -1.008 174.762 176.094 -0.540 0.000 1.317 563 V CA -0.948 60.629 62.300 -1.204 0.000 1.097 563 V CB 0.313 31.814 31.823 -0.537 0.000 0.863 563 V HN 0.513 8.412 8.190 -0.303 0.109 0.438 564 G N -2.326 106.395 108.800 -0.132 0.000 2.435 564 G HA2 0.217 4.376 3.960 0.331 0.000 0.296 564 G HA3 0.217 4.331 3.960 0.257 0.000 0.296 564 G C -2.472 172.483 174.900 0.092 0.000 1.240 564 G CA 0.489 45.695 45.100 0.177 0.000 0.872 564 G HN -0.352 7.773 8.290 -0.201 0.045 0.480 565 H N -0.605 118.461 119.070 -0.007 0.000 2.637 565 H HA 0.268 4.838 4.556 -0.059 -0.049 0.363 565 H C -0.123 175.139 175.328 -0.110 0.000 1.131 565 H CA -0.632 55.389 56.048 -0.045 0.000 1.183 565 H CB 4.164 33.925 29.762 -0.002 0.000 1.637 565 H HN 0.108 8.530 8.280 0.237 0.000 0.531 566 G N 1.184 109.908 108.800 -0.128 0.000 2.776 566 G HA2 -0.184 3.499 3.960 -0.463 0.000 0.209 566 G HA3 -0.184 3.486 3.960 -0.619 -0.081 0.209 566 G C -1.020 173.809 174.900 -0.118 0.000 1.145 566 G CA 1.246 46.126 45.100 -0.366 0.000 0.791 566 G HN 0.337 8.449 8.290 -0.148 0.090 0.530 567 S N -4.785 110.936 115.700 0.034 0.000 2.578 567 S HA 0.121 4.649 4.470 0.097 0.000 0.231 567 S C -0.446 174.194 174.600 0.068 0.000 0.994 567 S CA -0.880 57.368 58.200 0.079 0.000 0.956 567 S CB 0.741 63.995 63.200 0.091 0.000 0.870 567 S HN -0.160 8.130 8.310 0.096 0.078 0.494 568 D N -0.157 120.283 120.400 0.068 0.000 2.449 568 D HA 0.298 4.962 4.640 0.039 0.000 0.210 568 D C -0.749 175.575 176.300 0.040 0.000 1.094 568 D CA 0.768 54.799 54.000 0.051 0.000 0.846 568 D CB 1.968 42.805 40.800 0.062 0.000 1.003 568 D HN -0.188 8.052 8.370 0.068 0.171 0.504 569 L N -3.541 117.705 121.223 0.038 0.000 2.416 569 L HA 0.250 4.580 4.340 -0.018 0.000 0.262 569 L C -0.584 176.308 176.870 0.037 0.000 1.093 569 L CA -1.137 53.716 54.840 0.023 0.000 0.801 569 L CB 0.194 42.284 42.059 0.051 0.000 1.191 569 L HN -0.950 7.307 8.230 0.046 0.000 0.459 570 R N -3.004 117.477 120.500 -0.032 0.000 2.810 570 R HA 0.626 4.983 4.340 -0.072 -0.060 0.266 570 R C -1.747 174.360 176.300 -0.320 0.000 1.061 570 R CA -1.409 54.634 56.100 -0.096 0.000 0.943 570 R CB 5.360 35.663 30.300 0.006 0.000 1.237 570 R HN 0.499 8.729 8.270 -0.066 0.000 0.459 571 K N -1.138 119.031 120.400 -0.386 0.000 2.281 571 K HA 0.364 4.258 4.320 -0.710 0.000 0.242 571 K C -2.107 174.277 176.600 -0.359 0.000 0.971 571 K CA -1.077 54.869 56.287 -0.569 0.000 0.834 571 K CB 3.233 35.294 32.500 -0.732 0.000 1.181 571 K HN 0.645 8.618 8.250 -0.256 0.123 0.435 572 V N 3.018 122.687 119.914 -0.409 0.000 2.376 572 V HA 0.211 4.068 4.120 -0.438 0.000 0.287 572 V C -1.013 174.789 176.094 -0.486 0.000 1.015 572 V CA -1.321 60.683 62.300 -0.493 0.000 0.834 572 V CB 2.145 33.569 31.823 -0.666 0.000 1.001 572 V HN -0.079 7.860 8.190 -0.420 0.000 0.428 573 E N 6.333 126.300 120.200 -0.390 0.000 2.365 573 E HA -0.423 3.788 4.350 -0.232 0.000 0.237 573 E C 0.028 176.470 176.600 -0.264 0.000 1.238 573 E CA 0.633 56.849 56.400 -0.308 0.000 0.718 573 E CB -1.784 27.706 29.700 -0.351 0.000 1.218 573 E HN 0.809 8.961 8.360 -0.347 0.000 0.387 574 G N -2.504 106.150 108.800 -0.243 0.000 2.421 574 G HA2 -0.346 3.517 3.960 -0.161 0.000 0.300 574 G HA3 -0.346 3.534 3.960 -0.133 0.000 0.300 574 G C -0.491 174.285 174.900 -0.206 0.000 0.974 574 G CA 1.001 45.992 45.100 -0.181 0.000 1.062 574 G HN 0.388 8.509 8.290 -0.258 0.014 0.514 575 T N -0.599 113.783 114.554 -0.287 0.000 3.058 575 T HA -0.029 4.139 4.350 -0.303 0.000 0.247 575 T C -1.070 173.342 174.700 -0.480 0.000 0.987 575 T CA 0.731 62.626 62.100 -0.341 0.000 1.062 575 T CB 2.156 70.811 68.868 -0.354 0.000 1.048 575 T HN -0.021 7.938 8.240 -0.331 0.082 0.468 576 H N -1.641 117.308 119.070 -0.202 0.000 3.099 576 H HA 0.259 4.719 4.556 -0.159 0.000 0.342 576 H C -1.409 173.774 175.328 -0.243 0.000 1.054 576 H CA -0.629 55.334 56.048 -0.141 0.000 1.328 576 H CB 2.839 32.630 29.762 0.048 0.000 1.876 576 H HN -0.850 7.274 8.280 -0.259 0.000 0.495 577 H N 5.209 123.907 119.070 -0.621 0.000 2.732 577 H HA 0.103 4.302 4.556 -0.595 0.000 0.351 577 H C -0.371 174.674 175.328 -0.471 0.000 1.090 577 H CA 0.674 56.202 56.048 -0.866 0.000 1.431 577 H CB 0.318 28.751 29.762 -2.215 0.000 1.447 577 H HN 0.462 8.413 8.280 -0.548 0.000 0.582 578 V N -1.018 118.742 119.914 -0.257 0.000 2.612 578 V HA 0.547 4.736 4.120 -0.109 -0.135 0.301 578 V C -2.038 173.964 176.094 -0.154 0.000 1.059 578 V CA -2.095 60.118 62.300 -0.145 0.000 0.886 578 V CB 2.597 34.369 31.823 -0.085 0.000 1.007 578 V HN 0.708 8.702 8.190 -0.326 0.000 0.426 579 N N 6.368 124.940 118.700 -0.214 0.000 2.415 579 N HA 0.040 4.690 4.740 -0.150 0.000 0.246 579 N C -1.145 174.108 175.510 -0.429 0.000 1.078 579 N CA -1.005 51.862 53.050 -0.306 0.000 0.942 579 N CB 0.917 39.140 38.487 -0.440 0.000 1.140 579 N HN -0.328 7.918 8.380 -0.223 0.000 0.501 580 V N 4.298 124.114 119.914 -0.163 0.000 2.614 580 V HA -0.210 3.871 4.120 -0.064 0.000 0.291 580 V C -1.325 174.747 176.094 -0.037 0.000 1.049 580 V CA 0.762 63.039 62.300 -0.039 0.000 1.038 580 V CB 0.792 32.719 31.823 0.173 0.000 0.980 580 V HN -0.082 8.070 8.190 -0.064 0.000 0.481 581 N N 5.357 124.086 118.700 0.047 0.000 4.251 581 N HA 0.203 5.039 4.740 0.161 0.000 0.189 581 N C -1.833 173.855 175.510 0.297 0.000 1.037 581 N CA -0.203 52.953 53.050 0.178 0.000 1.139 581 N CB 2.758 41.395 38.487 0.249 0.000 1.614 581 N HN 0.209 8.643 8.380 0.090 0.000 0.802 582 P HA -0.067 4.485 4.420 0.220 0.000 0.218 582 P C 0.053 177.480 177.300 0.210 0.000 1.152 582 P CA 1.445 64.670 63.100 0.209 0.000 0.826 582 P CB 0.436 32.222 31.700 0.143 0.000 0.790 583 N N -1.833 117.008 118.700 0.234 0.000 2.521 583 N HA -0.121 4.663 4.740 0.073 0.000 0.188 583 N C 1.173 176.855 175.510 0.287 0.000 1.146 583 N CA 1.220 54.376 53.050 0.177 0.000 0.893 583 N CB -0.935 37.654 38.487 0.170 0.000 0.975 583 N HN 0.100 8.630 8.380 0.250 0.000 0.451 584 F N 2.933 123.060 119.950 0.294 0.000 2.259 584 F HA -0.106 4.877 4.527 0.759 0.000 0.298 584 F C 2.047 177.961 175.800 0.190 0.000 1.088 584 F CA 2.512 60.807 58.000 0.493 0.000 1.358 584 F CB 0.352 39.679 39.000 0.544 0.000 1.040 584 F HN -0.773 7.663 8.300 0.575 0.209 0.505 585 S N -1.761 113.935 115.700 -0.008 0.000 2.440 585 S HA -0.356 2.898 4.470 -2.027 0.000 0.238 585 S C 0.887 175.104 174.600 -0.638 0.000 1.010 585 S CA 3.006 60.774 58.200 -0.720 0.000 0.972 585 S CB -0.179 62.866 63.200 -0.258 0.000 0.774 585 S HN -0.465 7.956 8.310 0.205 0.012 0.501 586 N N -1.781 116.716 118.700 -0.339 0.000 2.424 586 N HA -0.077 4.483 4.740 -0.299 0.000 0.178 586 N C 0.899 176.208 175.510 -0.334 0.000 1.060 586 N CA 1.677 54.529 53.050 -0.331 0.000 0.901 586 N CB 0.943 39.231 38.487 -0.332 0.000 0.979 586 N HN -0.630 7.480 8.380 -0.198 0.151 0.451 587 Y N -3.129 117.045 120.300 -0.209 0.000 2.466 587 Y HA 0.017 4.506 4.550 -0.102 0.000 0.272 587 Y C -0.763 175.012 175.900 -0.208 0.000 1.169 587 Y CA -0.054 57.954 58.100 -0.154 0.000 1.285 587 Y CB 0.155 38.526 38.460 -0.148 0.000 1.078 587 Y HN -0.171 7.839 8.280 -0.117 0.200 0.523 588 Y N -5.172 115.034 120.300 -0.155 0.000 2.641 588 Y HA 0.651 5.245 4.550 -0.408 -0.289 0.333 588 Y C -2.752 173.061 175.900 -0.145 0.000 1.174 588 Y CA -2.691 55.234 58.100 -0.291 0.000 1.057 588 Y CB 2.246 40.502 38.460 -0.340 0.000 1.322 588 Y HN -0.894 6.961 8.280 -0.418 0.174 0.457 589 N N 1.101 119.887 118.700 0.143 0.000 2.346 589 N HA 0.219 4.952 4.740 -0.011 0.000 0.289 589 N C -1.372 174.252 175.510 0.191 0.000 1.027 589 N CA -0.852 52.251 53.050 0.088 0.000 0.864 589 N CB 3.743 42.215 38.487 -0.025 0.000 1.370 589 N HN -0.011 8.414 8.380 0.074 0.000 0.481 590 V N 3.419 123.466 119.914 0.221 0.000 2.572 590 V HA 0.024 4.461 4.120 0.129 -0.240 0.291 590 V C 0.824 176.953 176.094 0.058 0.000 1.039 590 V CA -0.182 62.208 62.300 0.150 0.000 1.055 590 V CB 0.330 32.257 31.823 0.173 0.000 0.969 590 V HN 0.247 8.559 8.190 0.203 0.000 0.482 591 S N 7.167 122.883 115.700 0.027 0.000 2.592 591 S HA -0.169 4.302 4.470 0.001 0.000 0.256 591 S C 0.937 175.542 174.600 0.008 0.000 1.369 591 S CA 0.806 59.009 58.200 0.006 0.000 0.984 591 S CB 0.766 63.963 63.200 -0.005 0.000 0.919 591 S HN 0.349 8.559 8.310 0.019 0.112 0.576 592 R N -0.110 120.391 120.500 0.001 0.000 2.052 592 R HA -0.173 4.170 4.340 0.004 0.000 0.226 592 R C 0.722 177.023 176.300 0.001 0.000 1.145 592 R CA 1.461 57.562 56.100 0.001 0.000 0.952 592 R CB 0.152 30.451 30.300 -0.002 0.000 0.847 592 R HN 0.196 8.465 8.270 -0.003 0.000 0.431 593 D N -0.236 120.162 120.400 -0.002 0.000 2.515 593 D HA -0.059 4.579 4.640 -0.002 0.000 0.230 593 D C -0.824 175.474 176.300 -0.004 0.000 1.181 593 D CA 0.162 54.160 54.000 -0.003 0.000 0.875 593 D CB 0.080 40.877 40.800 -0.005 0.000 1.213 593 D HN -0.353 8.015 8.370 -0.003 0.000 0.478 594 P HA -0.061 4.355 4.420 -0.005 0.000 0.200 594 P C -0.807 176.484 177.300 -0.015 0.000 1.186 594 P CA 1.201 64.297 63.100 -0.007 0.000 0.896 594 P CB 0.452 32.149 31.700 -0.005 0.000 0.729 595 V N 0.196 120.102 119.914 -0.014 0.000 2.398 595 V HA 0.072 4.174 4.120 -0.030 0.000 0.286 595 V C -0.177 175.910 176.094 -0.012 0.000 1.026 595 V CA -0.205 62.083 62.300 -0.019 0.000 0.868 595 V CB 1.435 33.248 31.823 -0.016 0.000 0.982 595 V HN -0.177 8.007 8.190 -0.010 0.000 0.443 596 V N 8.449 128.355 119.914 -0.013 0.000 2.383 596 V HA 0.259 4.378 4.120 -0.002 0.000 0.261 596 V C -1.125 174.971 176.094 0.002 0.000 0.987 596 V CA -1.185 61.112 62.300 -0.005 0.000 0.853 596 V CB 0.177 31.997 31.823 -0.006 0.000 1.095 596 V HN 0.264 8.440 8.190 -0.023 0.000 0.461 597 I N 2.117 122.695 120.570 0.014 0.000 3.095 597 I HA 0.251 4.442 4.170 0.036 0.000 0.310 597 I C 0.344 176.479 176.117 0.031 0.000 1.196 597 I CA -1.049 60.273 61.300 0.037 0.000 0.985 597 I CB 3.937 41.982 38.000 0.075 0.000 1.250 597 I HN -0.441 7.776 8.210 0.011 0.000 0.446 598 N N 1.673 120.397 118.700 0.040 0.000 2.007 598 N HA -0.157 4.590 4.740 0.012 0.000 0.197 598 N C -0.253 175.246 175.510 -0.020 0.000 1.050 598 N CA 2.167 55.225 53.050 0.013 0.000 0.856 598 N CB 0.093 38.592 38.487 0.020 0.000 1.050 598 N HN 0.046 8.465 8.380 0.065 0.000 0.423 599 K N -2.737 117.630 120.400 -0.056 0.000 2.372 599 K HA 0.188 4.463 4.320 -0.075 0.000 0.251 599 K C -2.022 174.488 176.600 -0.149 0.000 1.055 599 K CA -0.944 55.269 56.287 -0.123 0.000 0.879 599 K CB 2.001 34.388 32.500 -0.188 0.000 1.384 599 K HN -0.631 7.594 8.250 -0.042 0.000 0.465 600 V N -1.633 118.189 119.914 -0.154 0.000 2.732 600 V HA 0.149 4.329 4.120 0.101 0.000 0.310 600 V C -1.206 174.798 176.094 -0.150 0.000 1.053 600 V CA -0.539 61.736 62.300 -0.042 0.000 0.957 600 V CB 1.350 33.182 31.823 0.015 0.000 1.018 600 V HN -0.228 7.878 8.190 -0.140 0.000 0.452 601 F N 4.315 124.321 119.950 0.094 0.000 2.509 601 F HA 0.177 4.794 4.527 0.150 0.000 0.334 601 F C 0.171 176.071 175.800 0.167 0.000 1.060 601 F CA -0.995 57.118 58.000 0.189 0.000 0.997 601 F CB 2.024 41.283 39.000 0.432 0.000 1.271 601 F HN 0.172 8.797 8.300 0.543 0.000 0.488 602 K N -0.335 120.271 120.400 0.343 0.000 2.216 602 K HA -0.030 4.395 4.320 0.175 0.000 0.207 602 K C 1.133 177.871 176.600 0.230 0.000 1.041 602 K CA 1.734 58.147 56.287 0.210 0.000 0.966 602 K CB 0.329 32.900 32.500 0.117 0.000 0.955 602 K HN 0.351 8.813 8.250 0.354 0.000 0.468 603 D N -1.473 119.053 120.400 0.210 0.000 2.220 603 D HA -0.238 4.451 4.640 0.082 0.000 0.198 603 D C -0.702 175.761 176.300 0.271 0.000 1.001 603 D CA 2.498 56.573 54.000 0.124 0.000 0.875 603 D CB 0.294 41.057 40.800 -0.061 0.000 0.921 603 D HN -0.025 8.466 8.370 0.202 0.000 0.454 604 W N -6.490 114.859 121.300 0.082 0.000 3.066 604 W HA 0.191 4.878 4.660 0.046 0.000 0.330 604 W C -2.713 173.843 176.519 0.060 0.000 1.253 604 W CA -2.832 54.541 57.345 0.048 0.000 1.187 604 W CB 1.770 31.227 29.460 -0.005 0.000 1.434 604 W HN -0.859 7.717 8.180 0.697 0.022 0.572 605 K N -1.824 118.610 120.400 0.056 0.000 2.221 605 K HA 0.652 4.985 4.320 0.022 0.000 0.243 605 K C -2.207 174.208 176.600 -0.308 0.000 0.968 605 K CA -3.155 53.091 56.287 -0.068 0.000 0.846 605 K CB 1.423 33.920 32.500 -0.005 0.000 1.141 605 K HN -0.146 8.145 8.250 0.069 0.000 0.434 606 P HA 0.309 4.449 4.420 -0.465 0.000 0.277 606 P C -0.946 176.237 177.300 -0.194 0.000 1.271 606 P CA -0.646 62.286 63.100 -0.280 0.000 0.795 606 P CB 0.974 32.591 31.700 -0.138 0.000 1.101 607 G N -2.869 105.823 108.800 -0.180 0.000 2.890 607 G HA2 0.128 4.041 3.960 -0.078 0.000 0.199 607 G HA3 0.128 4.123 3.960 -0.109 -0.100 0.199 607 G C -1.950 172.911 174.900 -0.066 0.000 1.729 607 G CA -0.028 45.008 45.100 -0.106 0.000 0.767 607 G HN -0.090 8.075 8.290 -0.209 0.000 0.804 608 G N -3.269 105.499 108.800 -0.053 0.000 2.667 608 G HA2 0.287 4.390 3.960 -0.028 0.000 0.298 608 G HA3 0.287 4.248 3.960 0.002 0.000 0.298 608 G C -1.354 173.524 174.900 -0.036 0.000 1.377 608 G CA -1.221 43.863 45.100 -0.026 0.000 0.964 608 G HN -0.468 7.840 8.290 -0.062 -0.056 0.493 609 V N 4.032 123.929 119.914 -0.028 0.000 2.584 609 V HA -0.184 4.134 4.120 -0.038 -0.221 0.303 609 V C 0.212 176.286 176.094 -0.033 0.000 1.035 609 V CA 0.712 62.994 62.300 -0.030 0.000 1.172 609 V CB -0.569 31.241 31.823 -0.020 0.000 0.896 609 V HN 0.417 8.594 8.190 -0.021 0.000 0.486 610 I N 6.291 126.828 120.570 -0.054 0.000 2.488 610 I HA 0.226 4.349 4.170 -0.079 0.000 0.299 610 I C -0.480 175.538 176.117 -0.165 0.000 0.984 610 I CA -0.244 60.990 61.300 -0.111 0.000 1.250 610 I CB 0.907 38.809 38.000 -0.163 0.000 1.389 610 I HN -0.422 7.707 8.210 -0.033 0.060 0.488 611 S N 2.478 118.006 115.700 -0.286 0.000 2.668 611 S HA 0.192 4.331 4.470 -0.552 0.000 0.277 611 S C -0.793 173.386 174.600 -0.702 0.000 1.170 611 S CA -1.367 56.558 58.200 -0.457 0.000 0.994 611 S CB 1.541 64.606 63.200 -0.224 0.000 1.051 611 S HN -0.161 8.050 8.310 -0.165 0.000 0.484 612 C N 7.804 126.366 119.300 -1.231 0.000 2.409 612 C HA -0.178 3.588 4.460 -1.457 -0.181 0.398 612 C C 1.448 176.202 174.990 -0.394 0.000 1.507 612 C CA 1.162 59.562 59.018 -1.030 0.000 1.460 612 C CB -1.090 26.298 27.740 -0.587 0.000 2.472 612 C HN 0.454 7.811 8.230 -1.455 0.000 0.614 613 R N 9.099 129.450 120.500 -0.248 0.000 2.148 613 R HA -0.268 3.989 4.340 -0.138 0.000 0.223 613 R C 0.791 177.056 176.300 -0.058 0.000 1.088 613 R CA 2.475 58.500 56.100 -0.126 0.000 0.985 613 R CB 0.048 30.283 30.300 -0.108 0.000 0.880 613 R HN 0.656 8.693 8.270 -0.242 0.087 0.451 614 N N -2.845 115.855 118.700 -0.001 0.000 2.188 614 N HA -0.184 4.582 4.740 0.045 0.000 0.184 614 N C 0.155 175.669 175.510 0.008 0.000 1.018 614 N CA 2.181 55.258 53.050 0.045 0.000 0.858 614 N CB 0.061 38.619 38.487 0.118 0.000 0.989 614 N HN 0.097 8.467 8.380 0.017 0.021 0.426 615 c N -4.162 114.424 118.600 -0.023 0.000 2.926 615 c HA 0.300 4.862 4.570 -0.013 0.000 0.272 615 c C 0.049 174.098 174.090 -0.068 0.000 2.141 615 c CA -0.670 55.643 56.329 -0.027 0.000 1.841 615 c CB 1.512 44.023 42.510 0.002 0.000 1.421 615 c HN -0.896 7.206 8.230 -0.056 0.094 0.756 616 G N -0.950 107.778 108.800 -0.121 0.000 3.246 616 G HA2 -0.176 3.772 3.960 -0.190 0.000 0.218 616 G HA3 -0.176 3.724 3.960 -0.099 0.000 0.218 616 G C -1.772 173.025 174.900 -0.172 0.000 0.978 616 G CA -0.278 44.732 45.100 -0.150 0.000 0.825 616 G HN -0.044 8.161 8.290 -0.140 0.000 0.546 617 E N 2.192 122.321 120.200 -0.118 0.000 2.918 617 E HA -0.317 4.018 4.350 -0.025 0.000 0.232 617 E C 0.012 176.529 176.600 -0.137 0.000 1.073 617 E CA -0.051 56.317 56.400 -0.054 0.000 0.949 617 E CB 0.452 30.191 29.700 0.065 0.000 0.937 617 E HN -0.040 8.275 8.360 -0.075 0.000 0.536 618 V N 7.704 127.569 119.914 -0.081 0.000 2.539 618 V HA -0.373 3.797 4.120 -0.175 -0.155 0.300 618 V C 0.180 176.339 176.094 0.108 0.000 1.019 618 V CA 2.563 64.825 62.300 -0.063 0.000 1.160 618 V CB -0.103 31.711 31.823 -0.014 0.000 0.901 618 V HN 0.598 8.760 8.190 -0.047 0.000 0.481 619 W N 7.464 128.780 121.300 0.026 0.000 2.539 619 W HA 0.090 4.790 4.660 0.067 0.000 0.281 619 W C 0.281 176.823 176.519 0.037 0.000 1.220 619 W CA -0.234 57.142 57.345 0.051 0.000 1.332 619 W CB 0.434 29.938 29.460 0.073 0.000 1.095 619 W HN 0.468 8.537 8.180 0.002 0.112 0.571 620 G N -5.157 103.765 108.800 0.204 0.000 1.960 620 G HA2 -0.011 3.990 3.960 0.068 0.000 0.066 620 G HA3 -0.011 4.092 3.960 0.076 -0.097 0.066 620 G C -2.668 172.237 174.900 0.009 0.000 0.709 620 G CA 0.343 45.493 45.100 0.084 0.000 1.109 620 G HN -0.765 7.619 8.290 0.157 0.000 0.343 621 L N -2.543 118.655 121.223 -0.042 0.000 2.582 621 L HA 0.645 5.186 4.340 -0.074 -0.246 0.257 621 L C -2.630 174.148 176.870 -0.153 0.000 0.974 621 L CA -1.320 53.460 54.840 -0.099 0.000 0.851 621 L CB 2.798 44.785 42.059 -0.120 0.000 1.424 621 L HN -0.539 7.664 8.230 -0.046 0.000 0.412 622 Q N 0.359 120.065 119.800 -0.155 0.000 2.261 622 Q HA 0.056 4.298 4.340 -0.164 0.000 0.252 622 Q C -1.380 174.465 176.000 -0.259 0.000 0.915 622 Q CA -0.040 55.663 55.803 -0.167 0.000 0.915 622 Q CB 1.801 30.486 28.738 -0.088 0.000 1.204 622 Q HN 0.478 8.623 8.270 -0.121 0.052 0.421 623 M N 3.556 122.962 119.600 -0.323 0.000 2.456 623 M HA 0.311 4.559 4.480 -0.560 -0.104 0.324 623 M C -1.559 174.595 176.300 -0.244 0.000 1.124 623 M CA -1.753 53.235 55.300 -0.520 0.000 0.959 623 M CB 3.606 35.553 32.600 -1.089 0.000 1.692 623 M HN 0.822 8.859 8.290 -0.243 0.108 0.444 624 I N 1.359 121.816 120.570 -0.188 0.000 2.493 624 I HA 0.588 5.004 4.170 -0.016 -0.256 0.298 624 I C -1.593 174.587 176.117 0.106 0.000 0.998 624 I CA -1.926 59.356 61.300 -0.031 0.000 1.137 624 I CB 2.492 40.474 38.000 -0.030 0.000 1.310 624 I HN 0.443 8.485 8.210 -0.280 0.000 0.445 625 Y N 7.450 127.706 120.300 -0.073 0.000 2.287 625 Y HA 0.168 4.710 4.550 -0.014 0.000 0.325 625 Y C -1.199 174.639 175.900 -0.103 0.000 1.139 625 Y CA -0.150 57.898 58.100 -0.087 0.000 1.167 625 Y CB 2.214 40.563 38.460 -0.184 0.000 1.158 625 Y HN -0.335 8.068 8.280 0.078 -0.077 0.434 626 K N 6.585 126.704 120.400 -0.468 0.000 3.391 626 K HA -0.310 3.847 4.320 -0.272 0.000 0.307 626 K C -1.399 175.174 176.600 -0.046 0.000 1.304 626 K CA 1.047 57.132 56.287 -0.337 0.000 0.904 626 K CB -0.813 31.372 32.500 -0.524 0.000 1.293 626 K HN 0.451 8.495 8.250 -0.343 0.000 0.470 627 S N -4.135 111.552 115.700 -0.022 0.000 3.928 627 S HA -0.220 4.266 4.470 0.027 0.000 0.310 627 S C -1.654 172.998 174.600 0.087 0.000 1.116 627 S CA 0.855 59.078 58.200 0.040 0.000 0.864 627 S CB -0.881 62.351 63.200 0.055 0.000 0.888 627 S HN -0.165 8.079 8.310 -0.049 0.036 0.535 628 V N 0.952 120.911 119.914 0.074 0.000 2.409 628 V HA 0.048 4.259 4.120 0.152 0.000 0.290 628 V C -1.121 175.000 176.094 0.045 0.000 1.017 628 V CA -0.966 61.392 62.300 0.097 0.000 0.841 628 V CB 1.866 33.742 31.823 0.090 0.000 1.003 628 V HN -0.294 7.929 8.190 0.040 -0.009 0.426 629 K N 8.254 128.706 120.400 0.086 0.000 2.294 629 K HA -0.029 4.370 4.320 0.043 -0.053 0.288 629 K C -1.292 175.347 176.600 0.064 0.000 1.072 629 K CA -0.380 55.956 56.287 0.081 0.000 0.960 629 K CB -1.837 30.745 32.500 0.137 0.000 1.043 629 K HN 0.491 8.814 8.250 0.122 0.000 0.455 630 L N 5.143 126.359 121.223 -0.013 0.000 2.316 630 L HA 0.552 4.878 4.340 -0.024 0.000 0.280 630 L C -2.905 173.925 176.870 -0.066 0.000 1.006 630 L CA -3.170 51.639 54.840 -0.051 0.000 0.836 630 L CB 1.597 43.578 42.059 -0.130 0.000 1.221 630 L HN 0.784 8.991 8.230 -0.039 0.000 0.418 631 P HA 0.058 4.431 4.420 -0.079 0.000 0.276 631 P C -1.806 175.470 177.300 -0.040 0.000 1.235 631 P CA -0.853 62.220 63.100 -0.044 0.000 0.772 631 P CB 0.396 32.144 31.700 0.079 0.000 0.871 632 V N 4.938 124.830 119.914 -0.037 0.000 2.304 632 V HA 0.173 4.457 4.120 -0.008 -0.169 0.269 632 V C -0.972 175.179 176.094 0.095 0.000 1.036 632 V CA -0.657 61.636 62.300 -0.013 0.000 0.840 632 V CB -0.456 31.300 31.823 -0.111 0.000 1.036 632 V HN -0.066 8.080 8.190 -0.073 0.000 0.466 633 L N 4.362 125.679 121.223 0.157 0.000 2.335 633 L HA 0.329 4.983 4.340 0.288 -0.142 0.268 633 L C -0.221 176.912 176.870 0.439 0.000 1.016 633 L CA -2.493 52.486 54.840 0.230 0.000 0.805 633 L CB 1.038 43.065 42.059 -0.053 0.000 1.311 633 L HN -0.180 8.119 8.230 0.115 0.000 0.456 634 K N -1.797 118.815 120.400 0.354 0.000 2.526 634 K HA 0.069 4.832 4.320 0.738 0.000 0.256 634 K C -0.305 176.293 176.600 -0.004 0.000 1.035 634 K CA -0.623 55.896 56.287 0.386 0.000 1.011 634 K CB 0.716 33.341 32.500 0.209 0.000 1.343 634 K HN -0.083 8.294 8.250 0.211 0.000 0.510 635 V N -0.889 118.749 119.914 -0.461 0.000 3.621 635 V HA 0.020 3.460 4.120 -1.133 0.000 0.263 635 V C -0.081 175.761 176.094 -0.420 0.000 1.272 635 V CA 1.016 62.759 62.300 -0.928 0.000 1.080 635 V CB 0.515 31.482 31.823 -1.427 0.000 0.816 635 V HN 0.479 8.517 8.190 -0.253 0.000 0.451 636 R N -2.819 117.549 120.500 -0.220 0.000 2.223 636 R HA -0.057 4.610 4.340 -0.144 -0.414 0.198 636 R C 0.273 176.543 176.300 -0.051 0.000 0.984 636 R CA 2.081 58.112 56.100 -0.116 0.000 1.018 636 R CB -1.195 29.071 30.300 -0.056 0.000 0.945 636 R HN -0.203 7.974 8.270 -0.156 0.000 0.479 637 S N -0.922 114.767 115.700 -0.018 0.000 2.528 637 S HA -0.043 4.489 4.470 0.103 0.000 0.219 637 S C -1.274 173.332 174.600 0.009 0.000 0.985 637 S CA 1.285 59.535 58.200 0.084 0.000 0.914 637 S CB 0.325 63.684 63.200 0.266 0.000 0.776 637 S HN -0.242 8.045 8.310 -0.037 0.000 0.526 638 M N -1.261 118.262 119.600 -0.127 0.000 2.472 638 M HA 0.646 5.261 4.480 -0.137 -0.217 0.331 638 M C -1.726 174.489 176.300 -0.142 0.000 1.170 638 M CA -1.577 53.620 55.300 -0.172 0.000 1.009 638 M CB 2.944 35.394 32.600 -0.250 0.000 1.672 638 M HN -0.584 7.457 8.290 -0.173 0.145 0.453 639 L N 0.978 122.131 121.223 -0.116 0.000 2.334 639 L HA 0.372 4.654 4.340 -0.097 0.000 0.276 639 L C -1.820 174.980 176.870 -0.115 0.000 1.014 639 L CA -1.820 52.962 54.840 -0.097 0.000 0.815 639 L CB 3.648 45.670 42.059 -0.061 0.000 1.268 639 L HN 0.555 8.581 8.230 -0.114 0.136 0.428 640 L N 5.033 126.201 121.223 -0.092 0.000 2.321 640 L HA 0.458 4.900 4.340 -0.143 -0.188 0.272 640 L C -0.429 176.417 176.870 -0.040 0.000 1.050 640 L CA -2.370 52.420 54.840 -0.082 0.000 0.893 640 L CB -1.762 40.290 42.059 -0.012 0.000 1.272 640 L HN 0.192 8.373 8.230 -0.080 0.000 0.435 641 E N 6.247 126.414 120.200 -0.055 0.000 2.265 641 E HA 0.029 4.372 4.350 -0.012 0.000 0.272 641 E C -1.000 175.612 176.600 0.019 0.000 1.067 641 E CA 0.539 56.923 56.400 -0.026 0.000 0.900 641 E CB 0.684 30.350 29.700 -0.056 0.000 1.017 641 E HN -0.308 7.995 8.360 -0.094 0.000 0.431 642 T N 3.948 118.545 114.554 0.071 0.000 2.916 642 T HA 0.679 5.244 4.350 0.098 -0.157 0.292 642 T C -0.867 173.867 174.700 0.057 0.000 1.055 642 T CA -3.473 58.707 62.100 0.133 0.000 1.009 642 T CB 1.812 70.904 68.868 0.374 0.000 1.118 642 T HN -0.069 8.210 8.240 0.066 0.000 0.497 643 P HA 0.139 4.526 4.420 -0.055 0.000 0.242 643 P C -0.507 176.795 177.300 0.003 0.000 1.197 643 P CA 1.090 64.158 63.100 -0.052 0.000 0.765 643 P CB -0.261 31.347 31.700 -0.154 0.000 0.936 644 Q N -3.516 116.322 119.800 0.064 0.000 2.246 644 Q HA 0.125 4.484 4.340 0.033 0.000 0.222 644 Q C -0.061 176.019 176.000 0.132 0.000 0.851 644 Q CA -0.141 55.709 55.803 0.078 0.000 0.945 644 Q CB 1.362 30.118 28.738 0.030 0.000 1.122 644 Q HN 0.038 8.294 8.270 0.127 0.090 0.508 645 G N -0.076 108.803 108.800 0.131 0.000 2.453 645 G HA2 -0.209 3.785 3.960 0.058 0.000 0.665 645 G HA3 -0.209 3.808 3.960 0.095 0.000 0.665 645 G C -2.014 172.943 174.900 0.095 0.000 1.411 645 G CA -0.722 44.436 45.100 0.097 0.000 0.889 645 G HN -0.695 7.537 8.290 0.122 0.131 0.651 646 R N 0.515 121.038 120.500 0.040 0.000 2.734 646 R HA -0.036 4.493 4.340 0.014 -0.181 0.266 646 R C -0.109 176.179 176.300 -0.020 0.000 1.044 646 R CA 0.438 56.543 56.100 0.008 0.000 1.128 646 R CB 0.932 31.227 30.300 -0.009 0.000 1.010 646 R HN 0.172 8.458 8.270 0.028 0.000 0.461 647 I N 1.605 122.140 120.570 -0.058 0.000 2.619 647 I HA 0.141 4.258 4.170 -0.089 0.000 0.292 647 I C -1.759 174.295 176.117 -0.105 0.000 1.100 647 I CA -0.837 60.400 61.300 -0.105 0.000 1.043 647 I CB 4.511 42.387 38.000 -0.206 0.000 1.239 647 I 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651 K C 0.512 177.003 176.600 -0.181 0.000 0.939 651 K CA -1.073 55.151 56.287 -0.105 0.000 0.793 651 K CB 2.021 34.498 32.500 -0.038 0.000 1.241 651 K HN -0.526 7.560 8.250 -0.197 0.046 0.431 652 W N 4.421 125.587 121.300 -0.223 0.000 2.468 652 W HA -0.139 4.307 4.660 -0.356 0.000 0.262 652 W C 1.455 177.791 176.519 -0.305 0.000 1.241 652 W CA 2.488 59.607 57.345 -0.377 0.000 1.232 652 W CB -0.321 28.698 29.460 -0.735 0.000 1.124 652 W HN 0.325 8.658 8.180 0.254 0.000 0.597 653 S N -1.578 114.110 115.700 -0.020 0.000 2.547 653 S HA -0.125 4.327 4.470 -0.031 0.000 0.235 653 S C 0.515 175.069 174.600 -0.077 0.000 0.980 653 S CA 1.849 60.025 58.200 -0.040 0.000 0.941 653 S CB -0.573 62.612 63.200 -0.025 0.000 0.763 653 S HN -0.049 8.210 8.310 0.003 0.053 0.532 654 R N -2.191 118.236 120.500 -0.121 0.000 2.373 654 R HA 0.178 4.453 4.340 -0.108 0.000 0.221 654 R C -0.570 175.606 176.300 -0.206 0.000 0.893 654 R CA -1.542 54.474 56.100 -0.141 0.000 1.049 654 R CB 0.649 30.867 30.300 -0.136 0.000 1.119 654 R HN -0.072 7.925 8.270 -0.143 0.188 0.535 655 V N 3.819 123.566 119.914 -0.279 0.000 2.742 655 V HA -0.201 3.681 4.120 -0.398 0.000 0.302 655 V C -0.279 175.575 176.094 -0.399 0.000 1.133 655 V CA 0.804 62.835 62.300 -0.449 0.000 1.284 655 V CB -0.078 31.341 31.823 -0.673 0.000 0.850 655 V HN -0.821 7.070 8.190 -0.251 0.149 0.494 656 P HA 0.031 4.363 4.420 -0.147 0.000 0.214 656 P C -1.121 176.160 177.300 -0.031 0.000 1.162 656 P CA 1.261 64.246 63.100 -0.191 0.000 0.871 656 P CB 0.406 31.842 31.700 -0.441 0.000 0.783 657 F N -3.124 116.859 119.950 0.054 0.000 2.485 657 F HA 0.167 5.005 4.527 0.151 -0.221 0.327 657 F C -0.037 175.838 175.800 0.125 0.000 1.203 657 F CA -1.006 57.065 58.000 0.118 0.000 1.295 657 F CB 0.275 39.344 39.000 0.115 0.000 1.191 657 F HN -0.752 7.722 8.300 0.290 0.000 0.588 658 S N -0.007 115.860 115.700 0.280 0.000 2.586 658 S HA 0.113 4.611 4.470 0.046 0.000 0.274 658 S C -1.296 173.482 174.600 0.297 0.000 1.281 658 S CA -0.266 58.035 58.200 0.168 0.000 1.035 658 S CB 1.080 64.361 63.200 0.133 0.000 0.962 658 S HN 0.294 8.818 8.310 0.357 0.000 0.512 659 V N 1.758 121.779 119.914 0.179 0.000 2.385 659 V HA 0.277 4.546 4.120 0.248 0.000 0.277 659 V C -2.323 173.771 176.094 -0.001 0.000 1.012 659 V CA -4.380 58.022 62.300 0.170 0.000 0.832 659 V CB 0.930 32.915 31.823 0.270 0.000 1.028 659 V HN 0.139 8.391 8.190 0.103 0.000 0.436 660 P HA 0.168 4.568 4.420 -0.033 0.000 0.274 660 P C -1.099 176.152 177.300 -0.081 0.000 1.231 660 P CA -0.907 62.175 63.100 -0.029 0.000 0.790 660 P CB 0.476 32.175 31.700 -0.001 0.000 0.951 661 D N -1.932 118.418 120.400 -0.084 0.000 2.368 661 D HA -0.113 4.576 4.640 -0.162 -0.146 0.240 661 D C -0.220 176.062 176.300 -0.029 0.000 1.169 661 D CA -0.036 53.906 54.000 -0.096 0.000 0.906 661 D CB 0.421 41.168 40.800 -0.089 0.000 1.187 661 D HN -0.192 8.139 8.370 -0.066 0.000 0.435 662 F N 1.346 121.186 119.950 -0.183 0.000 2.518 662 F HA -0.190 4.294 4.527 -0.071 0.000 0.375 662 F C -0.709 175.088 175.800 -0.004 0.000 1.097 662 F CA 1.091 59.010 58.000 -0.134 0.000 1.108 662 F CB 0.439 39.262 39.000 -0.294 0.000 1.078 662 F HN 0.348 8.660 8.300 0.021 0.000 0.564 663 D N 10.169 130.388 120.400 -0.302 0.000 2.385 663 D HA -0.161 4.461 4.640 -0.030 0.000 0.260 663 D C 0.401 176.587 176.300 -0.190 0.000 1.326 663 D CA -0.194 53.712 54.000 -0.157 0.000 1.023 663 D CB -1.432 39.297 40.800 -0.118 0.000 1.083 663 D HN 0.091 8.296 8.370 -0.276 0.000 0.517 664 F N 6.305 126.215 119.950 -0.066 0.000 2.293 664 F HA -0.308 4.356 4.527 0.229 0.000 0.300 664 F C 0.421 176.286 175.800 0.108 0.000 1.086 664 F CA 2.405 60.514 58.000 0.181 0.000 1.375 664 F CB 0.502 39.743 39.000 0.403 0.000 1.045 664 F HN -0.404 8.100 8.300 0.340 0.000 0.516 665 L N -2.748 118.455 121.223 -0.034 0.000 2.042 665 L HA -0.455 3.733 4.340 -0.253 0.000 0.210 665 L C 2.235 179.003 176.870 -0.170 0.000 1.076 665 L CA 3.049 57.801 54.840 -0.146 0.000 0.749 665 L CB -0.711 41.319 42.059 -0.049 0.000 0.893 665 L HN -0.368 7.897 8.230 0.087 0.017 0.432 666 Q N -1.625 118.094 119.800 -0.135 0.000 1.994 666 Q HA -0.267 3.988 4.340 -0.142 0.000 0.198 666 Q C 2.384 178.279 176.000 -0.175 0.000 0.976 666 Q CA 2.653 58.359 55.803 -0.162 0.000 0.828 666 Q CB -0.493 28.132 28.738 -0.189 0.000 0.894 666 Q HN -0.518 7.600 8.270 -0.109 0.086 0.432 667 H N -0.334 118.610 119.070 -0.210 0.000 2.426 667 H HA -0.302 4.224 4.556 -0.051 0.000 0.298 667 H C 2.561 177.852 175.328 -0.061 0.000 1.107 667 H CA 3.570 59.569 56.048 -0.081 0.000 1.298 667 H CB 0.085 29.861 29.762 0.024 0.000 1.377 667 H HN -0.128 8.111 8.280 -0.070 0.000 0.519 668 C N -2.456 116.764 119.300 -0.135 0.000 2.475 668 C HA -0.328 4.041 4.460 -0.153 0.000 0.279 668 C C 1.241 176.137 174.990 -0.157 0.000 1.322 668 C CA 2.993 61.847 59.018 -0.272 0.000 1.734 668 C CB -0.355 26.953 27.740 -0.720 0.000 2.005 668 C HN 0.544 8.429 8.230 -0.225 0.210 0.495 669 A N -1.288 121.443 122.820 -0.149 0.000 2.167 669 A HA -0.107 4.155 4.320 -0.096 0.000 0.214 669 A 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-0.017 0.000 0.266 676 S C -1.225 173.362 174.600 -0.021 0.000 1.130 676 S CA -0.572 57.616 58.200 -0.020 0.000 0.817 676 S CB 1.370 64.558 63.200 -0.019 0.000 1.107 676 S HN -0.577 7.716 8.310 -0.029 0.000 0.471 677 L N -1.207 120.005 121.223 -0.018 0.000 2.586 677 L HA 0.326 4.653 4.340 -0.020 0.000 0.204 677 L C 0.569 177.429 176.870 -0.017 0.000 1.053 677 L CA 0.463 55.293 54.840 -0.017 0.000 0.856 677 L CB -0.750 41.301 42.059 -0.013 0.000 1.192 677 L HN 0.219 8.440 8.230 -0.015 0.000 0.484 678 D N 0.000 120.391 120.400 -0.015 0.000 6.856 678 D HA 0.000 4.633 4.640 -0.012 0.000 0.175 678 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 678 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 678 D HN 0.000 8.362 8.370 -0.013 0.000 0.683