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 3a0w_1_A DATA FIRST_RESID 604 DATA SEQUENCE MEFTEFNLNE LIREVYVLFE EKIRKMNIDF CFETDNEDLR VEADRTRIKQ DATA SEQUENCE VLINLVQNAI EATGENGKIK ITSEDMYTKV RVSVWNSGPP IPEELKEKIF DATA SEQUENCE SPFFTTKTQG TGLGLSICRK IIEDEHGGKI WTENRENGVV FIFEIPKTPE DATA SEQUENCE KR 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 604 M HA 0.000 nan 4.480 nan 0.000 0.227 604 M C 0.000 176.441 176.300 0.236 0.000 1.140 604 M CA 0.000 55.402 55.300 0.170 0.000 0.988 604 M CB 0.000 32.765 32.600 0.275 0.000 1.302 605 E N 1.552 121.895 120.200 0.238 0.000 2.141 605 E HA 0.571 4.921 4.350 -0.001 0.000 0.259 605 E C -1.887 174.904 176.600 0.319 0.000 0.883 605 E CA -0.173 56.370 56.400 0.239 0.000 0.744 605 E CB 0.766 30.536 29.700 0.117 0.000 1.150 605 E HN 0.325 nan 8.360 nan 0.000 0.420 606 F N 2.601 122.590 119.950 0.065 0.000 2.410 606 F HA 0.462 4.989 4.527 -0.001 0.000 0.348 606 F C 0.856 176.731 175.800 0.125 0.000 1.106 606 F CA -0.405 57.662 58.000 0.111 0.000 1.163 606 F CB 1.460 40.507 39.000 0.078 0.000 1.129 606 F HN 0.332 nan 8.300 nan 0.000 0.516 607 T N -0.517 114.212 114.554 0.292 0.000 2.883 607 T HA 0.398 4.748 4.350 -0.001 0.000 0.296 607 T C -0.905 173.960 174.700 0.275 0.000 1.117 607 T CA -1.113 61.139 62.100 0.253 0.000 1.006 607 T CB 1.960 70.958 68.868 0.217 0.000 1.191 607 T HN 0.569 nan 8.240 nan 0.000 0.508 608 E N 1.035 121.349 120.200 0.191 0.000 2.259 608 E HA 0.541 4.891 4.350 -0.001 0.000 0.281 608 E C -1.232 175.483 176.600 0.192 0.000 1.027 608 E CA -0.815 55.645 56.400 0.100 0.000 0.838 608 E CB 0.455 30.191 29.700 0.060 0.000 1.066 608 E HN 0.582 nan 8.360 nan 0.000 0.401 609 F N 1.767 121.745 119.950 0.047 0.000 2.662 609 F HA 0.382 4.908 4.527 -0.001 0.000 0.312 609 F C -0.797 175.031 175.800 0.048 0.000 1.113 609 F CA -1.433 56.591 58.000 0.041 0.000 0.951 609 F CB 0.784 39.802 39.000 0.031 0.000 1.344 609 F HN 0.190 nan 8.300 nan 0.000 0.462 610 N N 2.423 121.277 118.700 0.257 0.000 2.401 610 N HA 0.064 4.803 4.740 -0.001 0.000 0.255 610 N C 0.597 176.283 175.510 0.293 0.000 1.110 610 N CA -0.157 52.993 53.050 0.167 0.000 0.949 610 N CB 1.346 39.922 38.487 0.149 0.000 1.110 610 N HN 0.941 nan 8.380 nan 0.000 0.490 611 L N 5.282 126.601 121.223 0.160 0.000 2.083 611 L HA -0.090 4.249 4.340 -0.001 0.000 0.209 611 L C 1.478 178.498 176.870 0.250 0.000 1.083 611 L CA 1.653 56.644 54.840 0.252 0.000 0.752 611 L CB -0.529 41.602 42.059 0.119 0.000 0.899 611 L HN 0.545 nan 8.230 nan 0.000 0.433 612 N N -0.119 118.725 118.700 0.240 0.000 2.244 612 N HA -0.161 4.579 4.740 -0.001 0.000 0.183 612 N C 1.669 177.334 175.510 0.258 0.000 1.016 612 N CA 1.359 54.606 53.050 0.329 0.000 0.866 612 N CB -0.174 38.527 38.487 0.357 0.000 0.980 612 N HN 0.554 nan 8.380 nan 0.000 0.430 613 E N 0.479 120.804 120.200 0.209 0.000 2.118 613 E HA -0.165 4.185 4.350 -0.001 0.000 0.195 613 E C 1.810 178.485 176.600 0.125 0.000 0.992 613 E CA 0.624 57.122 56.400 0.163 0.000 0.804 613 E CB -0.074 29.716 29.700 0.149 0.000 0.741 613 E HN 0.146 nan 8.360 nan 0.000 0.458 614 L N 1.016 122.325 121.223 0.144 0.000 2.072 614 L HA -0.090 4.249 4.340 -0.001 0.000 0.205 614 L C 2.018 178.911 176.870 0.039 0.000 1.079 614 L CA 1.364 56.247 54.840 0.071 0.000 0.752 614 L CB -0.271 41.846 42.059 0.096 0.000 0.906 614 L HN 0.073 nan 8.230 nan 0.000 0.436 615 I N -0.423 120.155 120.570 0.013 0.000 2.151 615 I HA -0.346 3.824 4.170 -0.001 0.000 0.243 615 I C 2.620 178.666 176.117 -0.118 0.000 1.080 615 I CA 1.493 62.701 61.300 -0.154 0.000 1.339 615 I CB -0.357 37.344 38.000 -0.498 0.000 1.039 615 I HN 0.273 nan 8.210 nan 0.000 0.409 616 R N 0.292 120.778 120.500 -0.024 0.000 2.092 616 R HA -0.195 4.145 4.340 -0.001 0.000 0.231 616 R C 2.208 178.580 176.300 0.121 0.000 1.119 616 R CA 1.338 57.500 56.100 0.105 0.000 0.970 616 R CB -0.339 30.069 30.300 0.180 0.000 0.864 616 R HN 0.439 nan 8.270 nan 0.000 0.440 617 E N 0.629 120.870 120.200 0.068 0.000 2.110 617 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 617 E C 1.802 178.417 176.600 0.024 0.000 0.988 617 E CA 1.211 57.631 56.400 0.033 0.000 0.804 617 E CB 0.207 29.911 29.700 0.007 0.000 0.745 617 E HN 0.097 nan 8.360 nan 0.000 0.458 618 V N 0.475 120.420 119.914 0.052 0.000 2.379 618 V HA -0.230 3.890 4.120 -0.001 0.000 0.245 618 V C 2.063 178.258 176.094 0.169 0.000 1.044 618 V CA 1.850 64.214 62.300 0.108 0.000 1.036 618 V CB -0.723 31.170 31.823 0.117 0.000 0.664 618 V HN 0.423 nan 8.190 nan 0.000 0.453 619 Y N 1.083 121.373 120.300 -0.016 0.000 2.165 619 Y HA -0.260 4.290 4.550 -0.001 0.000 0.286 619 Y C 2.353 178.202 175.900 -0.085 0.000 1.155 619 Y CA 1.929 59.946 58.100 -0.138 0.000 1.164 619 Y CB -0.523 37.781 38.460 -0.261 0.000 0.978 619 Y HN 0.053 nan 8.280 nan 0.000 0.513 620 V N 0.684 120.480 119.914 -0.197 0.000 2.392 620 V HA -0.343 3.777 4.120 -0.001 0.000 0.249 620 V C 2.558 178.475 176.094 -0.295 0.000 1.059 620 V CA 2.020 64.152 62.300 -0.280 0.000 1.051 620 V CB -0.845 30.925 31.823 -0.088 0.000 0.658 620 V HN 0.484 nan 8.190 nan 0.000 0.455 621 L N -1.396 119.691 121.223 -0.228 0.000 2.081 621 L HA -0.195 4.145 4.340 -0.001 0.000 0.212 621 L C 2.120 178.688 176.870 -0.504 0.000 1.080 621 L CA 1.800 56.430 54.840 -0.349 0.000 0.754 621 L CB -0.441 41.389 42.059 -0.383 0.000 0.893 621 L HN 0.308 nan 8.230 nan 0.000 0.433 622 F N -1.210 118.547 119.950 -0.321 0.000 2.695 622 F HA 0.036 4.563 4.527 -0.001 0.000 0.303 622 F C 2.266 177.816 175.800 -0.417 0.000 1.091 622 F CA -0.008 57.808 58.000 -0.308 0.000 1.300 622 F CB -0.102 38.751 39.000 -0.244 0.000 1.071 622 F HN 0.041 nan 8.300 nan 0.000 0.578 623 E N 1.198 121.098 120.200 -0.501 0.000 2.097 623 E HA -0.303 4.047 4.350 -0.001 0.000 0.196 623 E C 2.115 178.572 176.600 -0.238 0.000 1.000 623 E CA 1.735 57.773 56.400 -0.603 0.000 0.804 623 E CB -0.013 29.278 29.700 -0.682 0.000 0.740 623 E HN 0.592 nan 8.360 nan 0.000 0.454 624 E N 0.462 120.552 120.200 -0.182 0.000 2.047 624 E HA -0.249 4.100 4.350 -0.001 0.000 0.191 624 E C 2.113 178.678 176.600 -0.059 0.000 0.987 624 E CA 1.430 57.769 56.400 -0.102 0.000 0.799 624 E CB -0.025 29.613 29.700 -0.103 0.000 0.752 624 E HN 0.023 nan 8.360 nan 0.000 0.449 625 K N 0.649 121.018 120.400 -0.052 0.000 2.026 625 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 625 K C 2.048 178.664 176.600 0.027 0.000 1.048 625 K CA 1.592 57.881 56.287 0.003 0.000 0.929 625 K CB -0.253 32.279 32.500 0.054 0.000 0.713 625 K HN 0.174 nan 8.250 nan 0.000 0.439 626 I N 0.467 121.054 120.570 0.028 0.000 2.163 626 I HA -0.312 3.857 4.170 -0.001 0.000 0.243 626 I C 2.764 178.917 176.117 0.060 0.000 1.085 626 I CA 1.452 62.785 61.300 0.055 0.000 1.347 626 I CB -0.268 37.766 38.000 0.056 0.000 1.044 626 I HN 0.239 nan 8.210 nan 0.000 0.408 627 R N 1.069 121.591 120.500 0.036 0.000 2.081 627 R HA -0.209 4.131 4.340 -0.001 0.000 0.235 627 R C 2.407 178.726 176.300 0.032 0.000 1.131 627 R CA 1.489 57.615 56.100 0.044 0.000 0.960 627 R CB -0.159 30.159 30.300 0.030 0.000 0.856 627 R HN 0.230 nan 8.270 nan 0.000 0.436 628 K N 0.224 120.634 120.400 0.016 0.000 2.103 628 K HA -0.152 4.168 4.320 -0.001 0.000 0.207 628 K C 1.642 178.254 176.600 0.020 0.000 1.048 628 K CA 1.622 57.916 56.287 0.012 0.000 0.930 628 K CB 0.008 32.509 32.500 0.002 0.000 0.716 628 K HN 0.226 nan 8.250 nan 0.000 0.444 629 M N 0.289 119.906 119.600 0.028 0.000 2.561 629 M HA -0.007 4.472 4.480 -0.001 0.000 0.238 629 M C 0.067 176.390 176.300 0.039 0.000 1.131 629 M CA 0.099 55.417 55.300 0.031 0.000 1.046 629 M CB 0.045 32.665 32.600 0.033 0.000 1.532 629 M HN 0.167 nan 8.290 nan 0.000 0.497 630 N N 1.487 120.215 118.700 0.046 0.000 2.758 630 N HA -0.166 4.573 4.740 -0.001 0.000 0.248 630 N C -1.065 174.487 175.510 0.069 0.000 1.076 630 N CA 0.406 53.489 53.050 0.054 0.000 0.696 630 N CB -1.164 37.348 38.487 0.042 0.000 0.979 630 N HN 0.400 nan 8.380 nan 0.000 0.550 631 I N 0.312 120.935 120.570 0.089 0.000 2.365 631 I HA 0.139 4.309 4.170 -0.001 0.000 0.291 631 I C 0.234 176.447 176.117 0.160 0.000 1.004 631 I CA -0.581 60.788 61.300 0.114 0.000 1.311 631 I CB 0.737 38.810 38.000 0.121 0.000 1.401 631 I HN 0.100 nan 8.210 nan 0.000 0.491 632 D N 6.918 127.410 120.400 0.153 0.000 2.325 632 D HA 0.173 4.812 4.640 -0.001 0.000 0.251 632 D C -0.743 175.695 176.300 0.229 0.000 1.196 632 D CA 0.266 54.367 54.000 0.169 0.000 0.866 632 D CB 1.049 41.922 40.800 0.122 0.000 1.101 632 D HN 0.187 nan 8.370 nan 0.000 0.476 633 F N 3.037 123.044 119.950 0.095 0.000 2.495 633 F HA 0.447 4.974 4.527 -0.001 0.000 0.327 633 F C -0.789 175.033 175.800 0.037 0.000 1.103 633 F CA -0.983 57.070 58.000 0.088 0.000 0.949 633 F CB 1.230 40.308 39.000 0.131 0.000 1.142 633 F HN 0.352 nan 8.300 nan 0.000 0.457 634 C N 7.126 126.032 119.300 -0.656 0.000 2.888 634 C HA 0.782 5.241 4.460 -0.001 0.000 0.308 634 C C -2.077 172.569 174.990 -0.575 0.000 1.213 634 C CA -0.789 57.974 59.018 -0.424 0.000 1.461 634 C CB 0.740 28.364 27.740 -0.194 0.000 1.934 634 C HN 0.823 nan 8.230 nan 0.000 0.474 635 F N 3.808 123.528 119.950 -0.384 0.000 2.518 635 F HA 0.744 5.271 4.527 -0.001 0.000 0.323 635 F C -0.511 175.210 175.800 -0.132 0.000 1.129 635 F CA -0.571 57.288 58.000 -0.237 0.000 0.920 635 F CB 1.455 40.435 39.000 -0.033 0.000 1.160 635 F HN 0.788 nan 8.300 nan 0.000 0.440 636 E N 2.995 122.929 120.200 -0.443 0.000 2.288 636 E HA 0.488 4.838 4.350 -0.001 0.000 0.268 636 E C -1.283 174.962 176.600 -0.591 0.000 0.885 636 E CA -1.073 55.007 56.400 -0.535 0.000 0.767 636 E CB 2.581 32.121 29.700 -0.268 0.000 1.220 636 E HN 0.583 nan 8.360 nan 0.000 0.427 637 T N 0.149 114.395 114.554 -0.514 0.000 2.906 637 T HA 0.172 4.521 4.350 -0.001 0.000 0.295 637 T C -0.526 174.066 174.700 -0.180 0.000 1.061 637 T CA -0.662 61.257 62.100 -0.302 0.000 1.000 637 T CB 1.048 69.746 68.868 -0.283 0.000 1.103 637 T HN 0.583 nan 8.240 nan 0.000 0.486 638 D N 1.935 122.269 120.400 -0.110 0.000 2.339 638 D HA 0.153 4.793 4.640 -0.001 0.000 0.217 638 D C 0.196 176.457 176.300 -0.065 0.000 1.050 638 D CA 0.006 53.956 54.000 -0.083 0.000 0.856 638 D CB 0.072 40.834 40.800 -0.063 0.000 0.922 638 D HN 0.318 nan 8.370 nan 0.000 0.518 639 N N 0.316 118.979 118.700 -0.061 0.000 2.655 639 N HA 0.035 4.775 4.740 -0.001 0.000 0.277 639 N C 0.181 175.673 175.510 -0.031 0.000 1.177 639 N CA -0.229 52.797 53.050 -0.042 0.000 0.882 639 N CB 1.662 40.131 38.487 -0.030 0.000 1.481 639 N HN -0.186 nan 8.380 nan 0.000 0.547 640 E N 1.879 122.059 120.200 -0.034 0.000 2.118 640 E HA -0.151 4.199 4.350 -0.001 0.000 0.195 640 E C -0.091 176.520 176.600 0.019 0.000 0.992 640 E CA 1.433 57.826 56.400 -0.013 0.000 0.804 640 E CB 0.081 29.771 29.700 -0.016 0.000 0.741 640 E HN 0.569 nan 8.360 nan 0.000 0.458 641 D N 0.074 120.479 120.400 0.009 0.000 3.057 641 D HA 0.059 4.698 4.640 -0.001 0.000 0.246 641 D C -1.078 175.227 176.300 0.010 0.000 1.238 641 D CA -0.323 53.687 54.000 0.016 0.000 0.949 641 D CB -0.477 40.328 40.800 0.009 0.000 1.086 641 D HN 0.052 nan 8.370 nan 0.000 0.487 642 L N 2.145 123.381 121.223 0.021 0.000 2.283 642 L HA 0.367 4.707 4.340 -0.001 0.000 0.287 642 L C -0.185 176.677 176.870 -0.013 0.000 1.073 642 L CA 0.041 54.885 54.840 0.007 0.000 0.822 642 L CB 0.246 42.320 42.059 0.026 0.000 1.186 642 L HN 0.019 nan 8.230 nan 0.000 0.436 643 R N 3.879 124.351 120.500 -0.046 0.000 2.711 643 R HA 0.849 5.189 4.340 -0.001 0.000 0.284 643 R C -1.127 175.079 176.300 -0.158 0.000 0.968 643 R CA -0.843 55.195 56.100 -0.104 0.000 0.924 643 R CB 2.282 32.547 30.300 -0.060 0.000 1.162 643 R HN 0.520 nan 8.270 nan 0.000 0.465 644 V N -1.735 117.983 119.914 -0.327 0.000 3.130 644 V HA 0.539 4.658 4.120 -0.001 0.000 0.310 644 V C -0.806 175.088 176.094 -0.332 0.000 1.158 644 V CA -1.115 61.011 62.300 -0.291 0.000 1.029 644 V CB 2.344 33.975 31.823 -0.321 0.000 1.057 644 V HN 0.721 nan 8.190 nan 0.000 0.436 645 E N 1.522 121.659 120.200 -0.104 0.000 2.092 645 E HA 0.787 5.136 4.350 -0.001 0.000 0.271 645 E C -0.207 176.487 176.600 0.157 0.000 0.919 645 E CA -0.246 56.181 56.400 0.044 0.000 0.760 645 E CB 1.713 31.498 29.700 0.143 0.000 1.106 645 E HN 1.199 nan 8.360 nan 0.000 0.408 646 A N 2.877 125.764 122.820 0.111 0.000 2.536 646 A HA 0.296 4.616 4.320 -0.001 0.000 0.293 646 A C -1.529 175.895 177.584 -0.267 0.000 1.119 646 A CA -0.862 51.138 52.037 -0.063 0.000 0.654 646 A CB 1.420 20.493 19.000 0.122 0.000 1.291 646 A HN 0.547 nan 8.150 nan 0.000 0.439 647 D N 0.417 120.506 120.400 -0.519 0.000 2.374 647 D HA 0.167 4.806 4.640 -0.001 0.000 0.240 647 D C 1.143 177.397 176.300 -0.077 0.000 1.229 647 D CA -0.149 53.667 54.000 -0.306 0.000 0.895 647 D CB 0.651 41.269 40.800 -0.303 0.000 1.046 647 D HN 0.572 nan 8.370 nan 0.000 0.498 648 R N 2.086 122.488 120.500 -0.163 0.000 2.091 648 R HA -0.136 4.203 4.340 -0.001 0.000 0.238 648 R C 1.546 177.646 176.300 -0.334 0.000 1.136 648 R CA 1.652 57.406 56.100 -0.577 0.000 0.959 648 R CB 0.117 29.847 30.300 -0.950 0.000 0.856 648 R HN 0.389 nan 8.270 nan 0.000 0.437 649 T N 0.729 115.164 114.554 -0.199 0.000 2.720 649 T HA -0.102 4.247 4.350 -0.001 0.000 0.268 649 T C 1.779 176.418 174.700 -0.102 0.000 1.037 649 T CA 1.075 63.096 62.100 -0.133 0.000 1.144 649 T CB -0.077 68.741 68.868 -0.082 0.000 0.864 649 T HN 0.222 nan 8.240 nan 0.000 0.444 650 R N 0.627 121.080 120.500 -0.077 0.000 2.075 650 R HA 0.143 4.482 4.340 -0.001 0.000 0.226 650 R C 2.393 178.630 176.300 -0.105 0.000 1.114 650 R CA 0.693 56.766 56.100 -0.044 0.000 0.972 650 R CB -0.765 29.564 30.300 0.049 0.000 0.869 650 R HN 0.368 nan 8.270 nan 0.000 0.437 651 I N 1.324 121.805 120.570 -0.148 0.000 2.286 651 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 651 I C 2.342 178.383 176.117 -0.126 0.000 1.115 651 I CA 1.100 62.281 61.300 -0.197 0.000 1.392 651 I CB -0.868 37.074 38.000 -0.097 0.000 1.065 651 I HN 0.165 nan 8.210 nan 0.000 0.418 652 K N 0.914 121.244 120.400 -0.117 0.000 2.063 652 K HA -0.218 4.101 4.320 -0.001 0.000 0.208 652 K C 2.123 178.692 176.600 -0.052 0.000 1.048 652 K CA 1.426 57.665 56.287 -0.080 0.000 0.928 652 K CB 0.024 32.458 32.500 -0.110 0.000 0.713 652 K HN 0.362 nan 8.250 nan 0.000 0.442 653 Q N -0.119 119.641 119.800 -0.067 0.000 2.084 653 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 653 Q C 2.111 178.079 176.000 -0.053 0.000 0.978 653 Q CA 1.674 57.448 55.803 -0.049 0.000 0.844 653 Q CB 0.026 28.735 28.738 -0.049 0.000 0.898 653 Q HN 0.163 nan 8.270 nan 0.000 0.426 654 V N 1.074 120.929 119.914 -0.099 0.000 2.295 654 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 654 V C 2.225 178.289 176.094 -0.051 0.000 1.049 654 V CA 1.560 63.785 62.300 -0.126 0.000 1.024 654 V CB -0.540 31.099 31.823 -0.307 0.000 0.648 654 V HN 0.337 nan 8.190 nan 0.000 0.447 655 L N -0.645 120.574 121.223 -0.006 0.000 2.042 655 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 655 L C 2.368 179.260 176.870 0.036 0.000 1.076 655 L CA 1.774 56.655 54.840 0.068 0.000 0.749 655 L CB -0.558 41.557 42.059 0.093 0.000 0.893 655 L HN 0.267 nan 8.230 nan 0.000 0.432 656 I N -0.234 120.376 120.570 0.066 0.000 2.226 656 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 656 I C 2.313 178.475 176.117 0.075 0.000 1.100 656 I CA 1.451 62.853 61.300 0.170 0.000 1.374 656 I CB -0.346 37.749 38.000 0.158 0.000 1.057 656 I HN 0.335 nan 8.210 nan 0.000 0.413 657 N N 1.037 119.738 118.700 0.001 0.000 2.120 657 N HA -0.141 4.599 4.740 -0.001 0.000 0.188 657 N C 1.832 177.257 175.510 -0.142 0.000 1.024 657 N CA 1.360 54.375 53.050 -0.058 0.000 0.852 657 N CB -0.147 38.295 38.487 -0.075 0.000 1.003 657 N HN 0.221 nan 8.380 nan 0.000 0.424 658 L N -0.650 120.488 121.223 -0.141 0.000 2.093 658 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 658 L C 2.097 178.835 176.870 -0.219 0.000 1.085 658 L CA 0.611 55.330 54.840 -0.202 0.000 0.755 658 L CB -0.373 41.640 42.059 -0.077 0.000 0.904 658 L HN 0.078 nan 8.230 nan 0.000 0.435 659 V N -0.388 119.375 119.914 -0.253 0.000 2.358 659 V HA -0.285 3.834 4.120 -0.001 0.000 0.246 659 V C 2.440 178.183 176.094 -0.584 0.000 1.047 659 V CA 1.762 63.794 62.300 -0.445 0.000 1.035 659 V CB -0.423 30.988 31.823 -0.686 0.000 0.658 659 V HN 0.441 nan 8.190 nan 0.000 0.452 660 Q N 0.891 120.389 119.800 -0.505 0.000 2.061 660 Q HA -0.228 4.112 4.340 -0.001 0.000 0.204 660 Q C 2.013 177.917 176.000 -0.160 0.000 0.984 660 Q CA 2.322 58.002 55.803 -0.204 0.000 0.846 660 Q CB -0.304 28.472 28.738 0.063 0.000 0.902 660 Q HN 0.627 nan 8.270 nan 0.000 0.421 661 N N -0.076 118.508 118.700 -0.193 0.000 2.142 661 N HA -0.104 4.635 4.740 -0.001 0.000 0.186 661 N C 1.492 176.896 175.510 -0.176 0.000 1.023 661 N CA 1.402 54.333 53.050 -0.198 0.000 0.852 661 N CB -0.658 37.640 38.487 -0.316 0.000 0.998 661 N HN 0.420 nan 8.380 nan 0.000 0.424 662 A N 1.220 123.926 122.820 -0.189 0.000 1.908 662 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 662 A C 2.323 179.838 177.584 -0.115 0.000 1.181 662 A CA 1.033 52.986 52.037 -0.140 0.000 0.627 662 A CB -0.727 18.207 19.000 -0.109 0.000 0.818 662 A HN 0.227 nan 8.150 nan 0.000 0.445 663 I N -0.571 119.927 120.570 -0.119 0.000 2.179 663 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 663 I C 2.550 178.639 176.117 -0.047 0.000 1.088 663 I CA 1.730 62.989 61.300 -0.067 0.000 1.357 663 I CB -0.476 37.488 38.000 -0.059 0.000 1.051 663 I HN 0.434 nan 8.210 nan 0.000 0.409 664 E N 0.869 121.037 120.200 -0.053 0.000 2.077 664 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 664 E C 2.334 178.909 176.600 -0.042 0.000 0.989 664 E CA 1.321 57.699 56.400 -0.036 0.000 0.800 664 E CB -0.201 29.477 29.700 -0.035 0.000 0.746 664 E HN 0.518 nan 8.360 nan 0.000 0.452 665 A N 0.457 123.240 122.820 -0.062 0.000 1.930 665 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 665 A C 2.323 179.863 177.584 -0.074 0.000 1.175 665 A CA 1.890 53.889 52.037 -0.063 0.000 0.627 665 A CB -0.596 18.360 19.000 -0.073 0.000 0.815 665 A HN 0.230 nan 8.150 nan 0.000 0.443 666 T N -1.817 112.685 114.554 -0.087 0.000 3.035 666 T HA 0.390 4.739 4.350 -0.001 0.000 0.259 666 T C 1.130 175.801 174.700 -0.048 0.000 1.078 666 T CA 1.678 63.721 62.100 -0.094 0.000 1.132 666 T CB -0.693 68.103 68.868 -0.120 0.000 0.900 666 T HN 1.610 nan 8.240 nan 0.000 0.480 667 G N 1.249 110.030 108.800 -0.031 0.000 2.749 667 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.242 667 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.242 667 G C -0.354 174.547 174.900 0.001 0.000 1.364 667 G CA -0.008 45.085 45.100 -0.012 0.000 0.888 667 G HN 0.674 nan 8.290 nan 0.000 0.566 668 E N 1.045 121.249 120.200 0.007 0.000 2.502 668 E HA 0.229 4.578 4.350 -0.001 0.000 0.261 668 E C 1.331 177.942 176.600 0.018 0.000 0.974 668 E CA 1.098 57.506 56.400 0.015 0.000 0.936 668 E CB -0.023 29.685 29.700 0.013 0.000 0.926 668 E HN 0.771 nan 8.360 nan 0.000 0.459 669 N N 1.460 120.177 118.700 0.028 0.000 2.800 669 N HA -0.165 4.574 4.740 -0.001 0.000 0.250 669 N C 0.169 175.701 175.510 0.036 0.000 1.078 669 N CA 1.072 54.143 53.050 0.034 0.000 0.804 669 N CB -1.795 36.709 38.487 0.028 0.000 1.135 669 N HN 0.535 nan 8.380 nan 0.000 0.565 670 G N -0.135 108.683 108.800 0.030 0.000 2.508 670 G HA2 0.572 4.532 3.960 -0.001 0.000 0.278 670 G HA3 0.572 4.532 3.960 -0.001 0.000 0.278 670 G C -0.126 174.803 174.900 0.048 0.000 1.389 670 G CA -0.280 44.830 45.100 0.016 0.000 1.050 670 G HN 0.169 nan 8.290 nan 0.000 0.522 671 K N -0.955 119.460 120.400 0.025 0.000 2.523 671 K HA 0.533 4.853 4.320 -0.001 0.000 0.257 671 K C -1.446 175.192 176.600 0.063 0.000 0.932 671 K CA -0.478 55.875 56.287 0.111 0.000 0.812 671 K CB 2.708 35.352 32.500 0.240 0.000 1.326 671 K HN 0.307 nan 8.250 nan 0.000 0.433 672 I N 1.910 122.575 120.570 0.158 0.000 2.569 672 I HA 0.355 4.524 4.170 -0.001 0.000 0.290 672 I C -1.083 175.062 176.117 0.045 0.000 1.088 672 I CA -0.780 60.598 61.300 0.129 0.000 1.047 672 I CB 2.373 40.481 38.000 0.180 0.000 1.237 672 I HN 0.457 nan 8.210 nan 0.000 0.421 673 K N 7.007 127.510 120.400 0.172 0.000 2.397 673 K HA 0.678 4.998 4.320 -0.001 0.000 0.253 673 K C -1.641 174.926 176.600 -0.055 0.000 0.932 673 K CA -0.478 55.771 56.287 -0.063 0.000 0.795 673 K CB 1.845 34.334 32.500 -0.019 0.000 1.159 673 K HN 0.542 nan 8.250 nan 0.000 0.424 674 I N 3.426 123.900 120.570 -0.161 0.000 2.441 674 I HA 0.314 4.484 4.170 -0.001 0.000 0.295 674 I C -0.119 176.084 176.117 0.144 0.000 0.994 674 I CA -0.829 60.480 61.300 0.015 0.000 1.144 674 I CB 2.099 40.101 38.000 0.004 0.000 1.314 674 I HN 0.728 nan 8.210 nan 0.000 0.445 675 T N 1.364 115.973 114.554 0.091 0.000 2.893 675 T HA 0.660 5.009 4.350 -0.001 0.000 0.291 675 T C -0.414 174.346 174.700 0.101 0.000 1.028 675 T CA -0.775 61.372 62.100 0.079 0.000 0.995 675 T CB 1.805 70.651 68.868 -0.036 0.000 1.051 675 T HN 0.597 nan 8.240 nan 0.000 0.470 676 S N 1.515 117.295 115.700 0.134 0.000 2.500 676 S HA 0.720 5.190 4.470 -0.001 0.000 0.301 676 S C -1.003 173.597 174.600 0.001 0.000 1.092 676 S CA -0.932 57.312 58.200 0.073 0.000 1.030 676 S CB 1.542 64.855 63.200 0.188 0.000 1.031 676 S HN 0.849 nan 8.310 nan 0.000 0.483 677 E N 0.932 121.119 120.200 -0.022 0.000 2.272 677 E HA 0.318 4.667 4.350 -0.001 0.000 0.269 677 E C -1.802 174.792 176.600 -0.009 0.000 0.877 677 E CA -0.742 55.645 56.400 -0.022 0.000 0.755 677 E CB 1.804 31.489 29.700 -0.025 0.000 1.192 677 E HN 0.649 nan 8.360 nan 0.000 0.422 678 D N 3.496 123.890 120.400 -0.009 0.000 2.347 678 D HA 0.227 4.866 4.640 -0.001 0.000 0.235 678 D C -0.654 175.650 176.300 0.007 0.000 1.149 678 D CA 0.146 54.143 54.000 -0.005 0.000 0.850 678 D CB 0.489 41.277 40.800 -0.019 0.000 1.061 678 D HN 0.379 nan 8.370 nan 0.000 0.487 679 M N 2.637 122.256 119.600 0.032 0.000 2.799 679 M HA 0.190 4.669 4.480 -0.001 0.000 0.274 679 M C 0.593 176.951 176.300 0.096 0.000 1.137 679 M CA -1.043 54.297 55.300 0.066 0.000 0.897 679 M CB 0.710 33.361 32.600 0.085 0.000 1.567 679 M HN 0.353 nan 8.290 nan 0.000 0.536 680 Y N 1.512 121.822 120.300 0.017 0.000 2.062 680 Y HA -0.176 4.373 4.550 -0.001 0.000 0.272 680 Y C 2.293 178.205 175.900 0.019 0.000 1.117 680 Y CA 2.564 60.672 58.100 0.014 0.000 1.095 680 Y CB -0.462 38.006 38.460 0.013 0.000 0.985 680 Y HN 0.730 nan 8.280 nan 0.000 0.479 681 T N -1.106 113.689 114.554 0.401 0.000 3.145 681 T HA 0.259 4.609 4.350 -0.001 0.000 0.255 681 T C -0.178 174.615 174.700 0.155 0.000 1.039 681 T CA -0.298 61.965 62.100 0.271 0.000 0.928 681 T CB -0.471 68.522 68.868 0.209 0.000 1.029 681 T HN 0.413 nan 8.240 nan 0.000 0.554 682 K N -0.040 120.442 120.400 0.136 0.000 2.533 682 K HA 0.724 5.044 4.320 -0.001 0.000 0.284 682 K C -1.365 175.286 176.600 0.086 0.000 1.025 682 K CA -1.111 55.244 56.287 0.113 0.000 0.900 682 K CB 1.999 34.574 32.500 0.123 0.000 1.519 682 K HN 0.050 nan 8.250 nan 0.000 0.432 683 V N -2.098 117.866 119.914 0.082 0.000 2.864 683 V HA 0.715 4.835 4.120 -0.001 0.000 0.314 683 V C -0.915 175.196 176.094 0.029 0.000 1.073 683 V CA -0.993 61.335 62.300 0.047 0.000 0.956 683 V CB 1.782 33.625 31.823 0.032 0.000 1.023 683 V HN 0.919 nan 8.190 nan 0.000 0.435 684 R N 1.896 122.375 120.500 -0.035 0.000 2.561 684 R HA 0.818 5.158 4.340 -0.001 0.000 0.297 684 R C -2.089 174.054 176.300 -0.262 0.000 0.969 684 R CA -0.493 55.535 56.100 -0.119 0.000 0.879 684 R CB 2.267 32.542 30.300 -0.041 0.000 1.178 684 R HN 0.757 nan 8.270 nan 0.000 0.445 685 V N 2.935 122.498 119.914 -0.584 0.000 2.540 685 V HA 0.440 4.559 4.120 -0.001 0.000 0.302 685 V C -0.622 175.166 176.094 -0.510 0.000 1.035 685 V CA -0.591 61.348 62.300 -0.602 0.000 0.873 685 V CB 2.087 33.299 31.823 -1.020 0.000 0.992 685 V HN 0.815 nan 8.190 nan 0.000 0.428 686 S N 3.328 118.877 115.700 -0.250 0.000 2.502 686 S HA 0.704 5.174 4.470 -0.001 0.000 0.304 686 S C -0.638 173.938 174.600 -0.040 0.000 1.097 686 S CA -0.578 57.528 58.200 -0.157 0.000 1.045 686 S CB 1.912 65.044 63.200 -0.113 0.000 1.019 686 S HN 0.440 nan 8.310 nan 0.000 0.481 687 V N 3.589 123.525 119.914 0.037 0.000 2.349 687 V HA 0.420 4.540 4.120 -0.001 0.000 0.284 687 V C -0.915 175.295 176.094 0.193 0.000 1.014 687 V CA -0.647 61.713 62.300 0.100 0.000 0.826 687 V CB 0.811 32.686 31.823 0.087 0.000 1.009 687 V HN 0.941 nan 8.190 nan 0.000 0.431 688 W N 7.252 128.539 121.300 -0.022 0.000 2.627 688 W HA 0.673 5.333 4.660 -0.000 0.000 0.339 688 W C -0.332 176.186 176.519 -0.001 0.000 1.058 688 W CA -0.362 56.978 57.345 -0.008 0.000 1.223 688 W CB 1.421 30.855 29.460 -0.043 0.000 1.389 688 W HN 0.647 nan 8.180 nan 0.000 0.541 689 N N 3.241 121.404 118.700 -0.895 0.000 2.229 689 N HA 0.355 5.095 4.740 -0.001 0.000 0.298 689 N C -1.206 173.319 175.510 -1.641 0.000 1.114 689 N CA -0.657 51.801 53.050 -0.986 0.000 0.776 689 N CB 1.740 39.979 38.487 -0.412 0.000 1.501 689 N HN 0.425 nan 8.380 nan 0.000 0.474 690 S N 0.258 115.180 115.700 -1.297 0.000 2.564 690 S HA 0.698 5.168 4.470 -0.001 0.000 0.278 690 S C 0.608 174.983 174.600 -0.376 0.000 1.333 690 S CA 0.230 58.004 58.200 -0.710 0.000 1.048 690 S CB 0.608 63.676 63.200 -0.220 0.000 0.900 690 S HN 1.127 nan 8.310 nan 0.000 0.505 691 G N 1.395 110.056 108.800 -0.231 0.000 2.320 691 G HA2 0.426 4.385 3.960 -0.001 0.000 0.297 691 G HA3 0.426 4.385 3.960 -0.001 0.000 0.297 691 G C -3.545 171.310 174.900 -0.076 0.000 1.344 691 G CA -0.907 44.115 45.100 -0.131 0.000 0.851 691 G HN 0.661 nan 8.290 nan 0.000 0.567 692 P HA 0.334 nan 4.420 nan 0.000 0.271 692 P C -2.418 174.872 177.300 -0.017 0.000 1.218 692 P CA -0.907 62.184 63.100 -0.016 0.000 0.780 692 P CB 0.384 32.081 31.700 -0.005 0.000 0.901 693 P HA 0.197 nan 4.420 nan 0.000 0.272 693 P C 0.059 177.359 177.300 0.000 0.000 1.223 693 P CA 0.007 63.107 63.100 -0.000 0.000 0.784 693 P CB 0.664 32.372 31.700 0.014 0.000 0.923 694 I N 3.250 123.814 120.570 -0.010 0.000 2.471 694 I HA 0.118 4.288 4.170 -0.001 0.000 0.286 694 I C -1.840 174.282 176.117 0.008 0.000 1.079 694 I CA -2.055 59.242 61.300 -0.004 0.000 1.398 694 I CB 0.296 38.278 38.000 -0.030 0.000 1.403 694 I HN 0.165 nan 8.210 nan 0.000 0.530 695 P HA 0.017 nan 4.420 nan 0.000 0.268 695 P C 0.408 177.724 177.300 0.028 0.000 1.205 695 P CA -0.088 63.029 63.100 0.028 0.000 0.771 695 P CB 0.780 32.504 31.700 0.040 0.000 0.858 696 E N 2.900 123.117 120.200 0.029 0.000 2.130 696 E HA -0.258 4.091 4.350 -0.001 0.000 0.196 696 E C 1.537 178.160 176.600 0.037 0.000 0.998 696 E CA 1.591 58.009 56.400 0.030 0.000 0.806 696 E CB -0.342 29.374 29.700 0.027 0.000 0.738 696 E HN 0.511 nan 8.360 nan 0.000 0.459 697 E N 0.171 120.397 120.200 0.042 0.000 2.338 697 E HA -0.168 4.182 4.350 -0.001 0.000 0.197 697 E C 1.673 178.310 176.600 0.062 0.000 1.007 697 E CA 0.798 57.230 56.400 0.053 0.000 0.849 697 E CB -0.200 29.534 29.700 0.056 0.000 0.774 697 E HN 0.411 nan 8.360 nan 0.000 0.506 698 L N -0.049 121.202 121.223 0.047 0.000 2.616 698 L HA 0.184 4.523 4.340 -0.001 0.000 0.229 698 L C 2.261 179.115 176.870 -0.026 0.000 1.110 698 L CA -0.133 54.716 54.840 0.014 0.000 0.884 698 L CB 0.074 42.140 42.059 0.012 0.000 1.115 698 L HN -0.065 nan 8.230 nan 0.000 0.481 699 K N 0.398 120.815 120.400 0.028 0.000 2.063 699 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 699 K C 1.722 178.436 176.600 0.191 0.000 1.048 699 K CA 1.235 57.567 56.287 0.074 0.000 0.928 699 K CB 0.167 32.711 32.500 0.074 0.000 0.713 699 K HN 0.223 nan 8.250 nan 0.000 0.442 700 E N 0.261 120.558 120.200 0.162 0.000 2.216 700 E HA -0.068 4.281 4.350 -0.001 0.000 0.192 700 E C 1.777 178.510 176.600 0.222 0.000 0.973 700 E CA 0.517 57.059 56.400 0.237 0.000 0.851 700 E CB 0.177 29.954 29.700 0.127 0.000 0.804 700 E HN 0.013 nan 8.360 nan 0.000 0.477 701 K N 2.059 122.521 120.400 0.104 0.000 2.152 701 K HA -0.117 4.202 4.320 -0.001 0.000 0.206 701 K C 2.123 178.651 176.600 -0.121 0.000 1.048 701 K CA 0.942 57.278 56.287 0.082 0.000 0.933 701 K CB -0.639 31.944 32.500 0.138 0.000 0.721 701 K HN 0.274 nan 8.250 nan 0.000 0.447 702 I N -2.692 117.602 120.570 -0.460 0.000 2.657 702 I HA -0.135 4.035 4.170 -0.001 0.000 0.261 702 I C 0.970 176.808 176.117 -0.466 0.000 1.212 702 I CA 1.207 61.974 61.300 -0.887 0.000 1.453 702 I CB -0.418 37.078 38.000 -0.841 0.000 1.092 702 I HN -0.097 nan 8.210 nan 0.000 0.452 703 F N 1.403 121.317 119.950 -0.059 0.000 2.765 703 F HA 0.233 4.760 4.527 -0.001 0.000 0.302 703 F C 1.651 177.484 175.800 0.056 0.000 1.111 703 F CA -0.094 57.922 58.000 0.026 0.000 1.359 703 F CB -0.080 38.957 39.000 0.061 0.000 1.097 703 F HN 0.014 nan 8.300 nan 0.000 0.577 704 S N 1.939 117.766 115.700 0.212 0.000 2.565 704 S HA 0.157 4.627 4.470 -0.001 0.000 0.274 704 S C -1.135 173.557 174.600 0.155 0.000 1.309 704 S CA -1.424 56.904 58.200 0.213 0.000 1.043 704 S CB 0.903 64.258 63.200 0.258 0.000 0.939 704 S HN -0.072 nan 8.310 nan 0.000 0.504 705 P HA -0.024 nan 4.420 nan 0.000 0.225 705 P C 0.150 177.197 177.300 -0.422 0.000 1.148 705 P CA 1.111 64.115 63.100 -0.161 0.000 0.779 705 P CB -0.093 31.488 31.700 -0.197 0.000 0.780 706 F N -2.070 117.947 119.950 0.111 0.000 2.735 706 F HA 0.302 4.828 4.527 -0.001 0.000 0.304 706 F C 0.652 176.516 175.800 0.106 0.000 1.119 706 F CA -0.890 57.160 58.000 0.084 0.000 1.280 706 F CB -0.301 38.734 39.000 0.059 0.000 0.994 706 F HN -0.249 nan 8.300 nan 0.000 0.520 707 F N 0.813 120.825 119.950 0.103 0.000 2.472 707 F HA 0.359 4.886 4.527 -0.001 0.000 0.364 707 F C 1.058 176.871 175.800 0.022 0.000 1.090 707 F CA 0.576 58.613 58.000 0.061 0.000 1.188 707 F CB 0.943 39.961 39.000 0.030 0.000 1.105 707 F HN -0.077 nan 8.300 nan 0.000 0.536 708 T N 2.235 116.488 114.554 -0.501 0.000 3.732 708 T HA -0.041 4.309 4.350 -0.001 0.000 0.317 708 T C 1.006 175.484 174.700 -0.371 0.000 0.896 708 T CA 0.552 62.476 62.100 -0.294 0.000 0.976 708 T CB -0.601 68.209 68.868 -0.098 0.000 1.195 708 T HN 0.706 nan 8.240 nan 0.000 0.594 709 T N 2.331 116.463 114.554 -0.702 0.000 3.658 709 T HA 0.169 4.518 4.350 -0.001 0.000 0.250 709 T C 0.311 174.851 174.700 -0.266 0.000 1.060 709 T CA -0.226 61.595 62.100 -0.466 0.000 0.962 709 T CB -0.588 67.993 68.868 -0.478 0.000 1.075 709 T HN 0.400 nan 8.240 nan 0.000 0.610 710 K N 0.766 121.061 120.400 -0.174 0.000 2.426 710 K HA 0.449 4.768 4.320 -0.001 0.000 0.254 710 K C -0.286 176.303 176.600 -0.019 0.000 0.936 710 K CA -0.593 55.688 56.287 -0.009 0.000 0.801 710 K CB 1.734 34.313 32.500 0.132 0.000 1.139 710 K HN 0.246 nan 8.250 nan 0.000 0.424 711 T N -0.962 113.586 114.554 -0.010 0.000 1.812 711 T HA 0.134 4.483 4.350 -0.001 0.000 0.173 711 T C 0.580 175.276 174.700 -0.008 0.000 0.710 711 T CA -0.051 62.041 62.100 -0.014 0.000 1.065 711 T CB -0.402 68.455 68.868 -0.018 0.000 3.214 711 T HN 0.592 nan 8.240 nan 0.000 0.403 712 Q N 1.094 120.889 119.800 -0.007 0.000 2.436 712 Q HA -0.259 4.081 4.340 -0.001 0.000 0.264 712 Q C 1.013 177.007 176.000 -0.009 0.000 1.093 712 Q CA 1.056 56.855 55.803 -0.007 0.000 0.994 712 Q CB -1.663 27.071 28.738 -0.006 0.000 1.434 712 Q HN 1.417 nan 8.270 nan 0.000 0.520 713 G N -2.076 106.717 108.800 -0.011 0.000 2.234 713 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.235 713 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.235 713 G C 0.050 174.941 174.900 -0.015 0.000 0.997 713 G CA 0.492 45.584 45.100 -0.013 0.000 0.623 713 G HN 0.973 nan 8.290 nan 0.000 0.514 714 T N -1.004 113.542 114.554 -0.014 0.000 2.876 714 T HA 0.732 5.082 4.350 -0.001 0.000 0.289 714 T C 0.579 175.270 174.700 -0.015 0.000 1.014 714 T CA 0.381 62.471 62.100 -0.016 0.000 0.986 714 T CB 2.115 70.975 68.868 -0.015 0.000 1.021 714 T HN 1.487 nan 8.240 nan 0.000 0.458 715 G N 0.936 109.725 108.800 -0.018 0.000 2.606 715 G HA2 0.438 4.397 3.960 -0.001 0.000 0.252 715 G HA3 0.438 4.397 3.960 -0.001 0.000 0.252 715 G C 0.788 175.679 174.900 -0.014 0.000 1.206 715 G CA -0.951 44.142 45.100 -0.011 0.000 0.861 715 G HN 0.846 nan 8.290 nan 0.000 0.561 716 L N 1.039 122.266 121.223 0.006 0.000 2.217 716 L HA 0.084 4.424 4.340 -0.001 0.000 0.211 716 L C 2.492 179.300 176.870 -0.104 0.000 1.107 716 L CA 0.951 55.758 54.840 -0.055 0.000 0.783 716 L CB -0.370 41.651 42.059 -0.063 0.000 0.919 716 L HN 0.933 nan 8.230 nan 0.000 0.442 717 G N 0.034 108.793 108.800 -0.068 0.000 2.168 717 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.263 717 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.263 717 G C 0.924 175.783 174.900 -0.068 0.000 0.977 717 G CA 0.603 45.664 45.100 -0.066 0.000 0.659 717 G HN 0.345 nan 8.290 nan 0.000 0.533 718 L N 1.245 122.400 121.223 -0.114 0.000 2.217 718 L HA -0.024 4.316 4.340 -0.001 0.000 0.211 718 L C 3.061 180.001 176.870 0.117 0.000 1.107 718 L CA 1.760 56.536 54.840 -0.106 0.000 0.783 718 L CB -0.400 41.358 42.059 -0.501 0.000 0.919 718 L HN 0.517 nan 8.230 nan 0.000 0.442 719 S N 0.044 115.795 115.700 0.085 0.000 2.382 719 S HA -0.144 4.326 4.470 -0.001 0.000 0.228 719 S C 1.869 176.529 174.600 0.099 0.000 1.027 719 S CA 0.917 59.198 58.200 0.135 0.000 0.991 719 S CB -0.540 62.705 63.200 0.076 0.000 0.823 719 S HN 0.379 nan 8.310 nan 0.000 0.469 720 I N 1.147 121.746 120.570 0.048 0.000 2.353 720 I HA -0.126 4.044 4.170 -0.001 0.000 0.248 720 I C 2.527 178.669 176.117 0.042 0.000 1.119 720 I CA 0.604 61.923 61.300 0.032 0.000 1.417 720 I CB -0.601 37.401 38.000 0.003 0.000 1.078 720 I HN 0.383 nan 8.210 nan 0.000 0.421 721 C N 0.488 119.816 119.300 0.046 0.000 2.398 721 C HA -0.207 4.252 4.460 -0.001 0.000 0.276 721 C C 2.981 178.022 174.990 0.084 0.000 1.222 721 C CA 1.198 60.241 59.018 0.042 0.000 1.746 721 C CB -1.206 26.572 27.740 0.063 0.000 2.039 721 C HN 0.469 nan 8.230 nan 0.000 0.470 722 R N 1.329 121.934 120.500 0.176 0.000 2.081 722 R HA -0.178 4.162 4.340 -0.001 0.000 0.235 722 R C 2.280 178.634 176.300 0.091 0.000 1.131 722 R CA 1.878 58.061 56.100 0.139 0.000 0.960 722 R CB -0.371 30.029 30.300 0.167 0.000 0.856 722 R HN 0.577 nan 8.270 nan 0.000 0.436 723 K N 0.478 120.930 120.400 0.087 0.000 2.032 723 K HA -0.176 4.143 4.320 -0.001 0.000 0.209 723 K C 1.977 178.629 176.600 0.086 0.000 1.048 723 K CA 1.992 58.324 56.287 0.075 0.000 0.927 723 K CB -0.176 32.361 32.500 0.061 0.000 0.712 723 K HN 0.241 nan 8.250 nan 0.000 0.441 724 I N 1.043 121.659 120.570 0.076 0.000 2.142 724 I HA -0.291 3.878 4.170 -0.001 0.000 0.240 724 I C 2.295 178.509 176.117 0.162 0.000 1.078 724 I CA 0.861 62.226 61.300 0.109 0.000 1.343 724 I CB -0.257 37.754 38.000 0.019 0.000 1.046 724 I HN 0.202 nan 8.210 nan 0.000 0.405 725 I N 0.588 121.181 120.570 0.038 0.000 2.233 725 I HA -0.191 3.979 4.170 -0.001 0.000 0.243 725 I C 2.420 178.619 176.117 0.136 0.000 1.093 725 I CA 1.763 63.076 61.300 0.022 0.000 1.380 725 I CB -1.108 36.864 38.000 -0.047 0.000 1.067 725 I HN 0.332 nan 8.210 nan 0.000 0.413 726 E N 0.264 120.532 120.200 0.114 0.000 2.057 726 E HA -0.116 4.234 4.350 -0.001 0.000 0.190 726 E C 1.688 178.350 176.600 0.104 0.000 0.969 726 E CA 0.651 57.115 56.400 0.106 0.000 0.812 726 E CB 0.110 29.852 29.700 0.069 0.000 0.777 726 E HN 0.389 nan 8.360 nan 0.000 0.455 727 D N 1.068 121.524 120.400 0.094 0.000 2.103 727 D HA -0.098 4.541 4.640 -0.001 0.000 0.199 727 D C 1.753 178.103 176.300 0.083 0.000 0.978 727 D CA 1.055 55.101 54.000 0.077 0.000 0.829 727 D CB -0.012 40.826 40.800 0.064 0.000 0.981 727 D HN 0.197 nan 8.370 nan 0.000 0.464 728 E N -0.523 119.744 120.200 0.112 0.000 2.170 728 E HA -0.070 4.279 4.350 -0.001 0.000 0.191 728 E C 1.292 177.901 176.600 0.015 0.000 0.981 728 E CA 0.664 57.105 56.400 0.069 0.000 0.830 728 E CB 0.086 29.833 29.700 0.079 0.000 0.775 728 E HN 0.399 nan 8.360 nan 0.000 0.470 729 H N -1.335 117.835 119.070 0.166 0.000 2.705 729 H HA 0.244 4.800 4.556 -0.001 0.000 0.269 729 H C 0.926 176.346 175.328 0.154 0.000 0.998 729 H CA 0.472 56.641 56.048 0.202 0.000 1.193 729 H CB 1.386 31.230 29.762 0.137 0.000 1.485 729 H HN 0.246 nan 8.280 nan 0.000 0.521 730 G N 0.614 109.534 108.800 0.199 0.000 2.179 730 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.257 730 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.257 730 G C 0.719 175.707 174.900 0.147 0.000 1.010 730 G CA 0.329 45.512 45.100 0.139 0.000 0.736 730 G HN 0.735 nan 8.290 nan 0.000 0.513 731 G N -1.242 107.666 108.800 0.179 0.000 2.641 731 G HA2 0.696 4.655 3.960 -0.001 0.000 0.239 731 G HA3 0.696 4.655 3.960 -0.001 0.000 0.239 731 G C -0.428 174.577 174.900 0.175 0.000 1.402 731 G CA -0.493 44.720 45.100 0.188 0.000 1.046 731 G HN 0.291 nan 8.290 nan 0.000 0.565 732 K N -0.632 119.915 120.400 0.245 0.000 2.498 732 K HA 0.508 4.828 4.320 -0.001 0.000 0.254 732 K C -1.632 175.220 176.600 0.420 0.000 0.933 732 K CA -0.441 56.009 56.287 0.271 0.000 0.806 732 K CB 2.574 35.220 32.500 0.244 0.000 1.301 732 K HN 0.455 nan 8.250 nan 0.000 0.432 733 I N 2.727 123.497 120.570 0.333 0.000 2.533 733 I HA 0.652 4.822 4.170 -0.001 0.000 0.290 733 I C -1.706 174.573 176.117 0.271 0.000 1.056 733 I CA -0.521 60.971 61.300 0.320 0.000 1.057 733 I CB 1.223 39.374 38.000 0.251 0.000 1.240 733 I HN 0.774 nan 8.210 nan 0.000 0.423 734 W N 4.732 126.054 121.300 0.037 0.000 2.961 734 W HA 0.745 5.405 4.660 -0.001 0.000 0.368 734 W C -1.849 174.702 176.519 0.053 0.000 1.213 734 W CA -0.861 56.465 57.345 -0.032 0.000 1.173 734 W CB 1.027 30.441 29.460 -0.076 0.000 1.487 734 W HN 0.488 nan 8.180 nan 0.000 0.585 735 T N 0.500 115.096 114.554 0.069 0.000 2.907 735 T HA 0.620 4.969 4.350 -0.001 0.000 0.292 735 T C -1.344 173.310 174.700 -0.077 0.000 1.043 735 T CA -0.330 61.540 62.100 -0.384 0.000 1.003 735 T CB 1.679 70.037 68.868 -0.849 0.000 1.084 735 T HN 0.607 nan 8.240 nan 0.000 0.483 736 E N 1.972 122.084 120.200 -0.146 0.000 2.408 736 E HA 0.407 4.756 4.350 -0.001 0.000 0.275 736 E C -1.094 175.489 176.600 -0.029 0.000 0.935 736 E CA -1.151 55.251 56.400 0.002 0.000 0.775 736 E CB 1.387 31.145 29.700 0.097 0.000 1.277 736 E HN 0.500 nan 8.360 nan 0.000 0.455 737 N N 2.365 121.076 118.700 0.019 0.000 2.438 737 N HA 0.384 5.124 4.740 -0.001 0.000 0.282 737 N C -0.810 174.755 175.510 0.092 0.000 1.037 737 N CA -0.289 52.787 53.050 0.044 0.000 0.942 737 N CB 1.027 39.532 38.487 0.031 0.000 1.136 737 N HN 0.465 nan 8.380 nan 0.000 0.481 738 R N 0.022 120.623 120.500 0.169 0.000 2.663 738 R HA 0.318 4.658 4.340 -0.001 0.000 0.267 738 R C -0.929 175.547 176.300 0.292 0.000 1.038 738 R CA -0.657 55.546 56.100 0.172 0.000 0.886 738 R CB 1.084 31.452 30.300 0.113 0.000 1.249 738 R HN 0.114 nan 8.270 nan 0.000 0.463 739 E N 1.998 122.291 120.200 0.154 0.000 2.269 739 E HA -0.295 4.055 4.350 -0.001 0.000 0.223 739 E C -0.751 176.036 176.600 0.311 0.000 1.244 739 E CA 1.348 57.831 56.400 0.140 0.000 0.713 739 E CB -1.464 28.192 29.700 -0.074 0.000 1.178 739 E HN 0.957 nan 8.360 nan 0.000 0.370 740 N N -2.145 116.695 118.700 0.233 0.000 2.776 740 N HA -0.215 4.525 4.740 -0.001 0.000 0.249 740 N C 0.411 176.037 175.510 0.194 0.000 1.111 740 N CA 1.013 54.179 53.050 0.192 0.000 0.711 740 N CB -0.905 37.683 38.487 0.168 0.000 1.065 740 N HN 0.607 nan 8.380 nan 0.000 0.556 741 G N -1.247 107.680 108.800 0.212 0.000 2.578 741 G HA2 0.592 4.552 3.960 -0.001 0.000 0.302 741 G HA3 0.592 4.552 3.960 -0.001 0.000 0.302 741 G C -1.586 173.282 174.900 -0.053 0.000 1.243 741 G CA -0.177 44.865 45.100 -0.096 0.000 0.843 741 G HN 0.129 nan 8.290 nan 0.000 0.486 742 V N -0.475 119.251 119.914 -0.313 0.000 2.841 742 V HA 0.743 4.863 4.120 -0.001 0.000 0.310 742 V C -0.791 175.248 176.094 -0.091 0.000 1.090 742 V CA -0.770 61.450 62.300 -0.133 0.000 0.930 742 V CB 1.667 33.423 31.823 -0.110 0.000 1.014 742 V HN 0.881 nan 8.190 nan 0.000 0.425 743 V N 4.601 124.511 119.914 -0.007 0.000 2.680 743 V HA 0.700 4.820 4.120 -0.001 0.000 0.309 743 V C -1.535 174.428 176.094 -0.219 0.000 1.052 743 V CA -0.440 61.894 62.300 0.055 0.000 0.908 743 V CB 1.943 33.853 31.823 0.145 0.000 1.001 743 V HN 0.676 nan 8.190 nan 0.000 0.431 744 F N 6.128 126.039 119.950 -0.064 0.000 2.458 744 F HA 0.674 5.201 4.527 -0.001 0.000 0.336 744 F C 0.145 175.818 175.800 -0.212 0.000 1.114 744 F CA -0.456 57.487 58.000 -0.095 0.000 0.987 744 F CB 1.739 40.734 39.000 -0.007 0.000 1.130 744 F HN 0.254 nan 8.300 nan 0.000 0.458 745 I N 4.670 125.024 120.570 -0.359 0.000 2.509 745 I HA 0.442 4.612 4.170 -0.001 0.000 0.293 745 I C -1.032 174.827 176.117 -0.430 0.000 1.020 745 I CA -0.932 60.007 61.300 -0.603 0.000 1.088 745 I CB 1.769 39.032 38.000 -1.229 0.000 1.267 745 I HN 0.402 nan 8.210 nan 0.000 0.430 746 F N 2.823 122.634 119.950 -0.232 0.000 2.563 746 F HA 0.780 5.307 4.527 -0.001 0.000 0.316 746 F C -0.788 175.019 175.800 0.012 0.000 1.076 746 F CA -0.816 57.144 58.000 -0.067 0.000 0.921 746 F CB 1.228 40.238 39.000 0.017 0.000 1.209 746 F HN 0.339 nan 8.300 nan 0.000 0.462 747 E N 3.627 124.059 120.200 0.386 0.000 2.238 747 E HA 0.663 5.013 4.350 -0.001 0.000 0.267 747 E C -1.032 175.776 176.600 0.348 0.000 0.887 747 E CA -1.009 55.572 56.400 0.302 0.000 0.769 747 E CB 3.123 32.999 29.700 0.294 0.000 1.187 747 E HN 0.759 nan 8.360 nan 0.000 0.416 748 I N -1.468 119.276 120.570 0.289 0.000 2.730 748 I HA 0.601 4.771 4.170 -0.001 0.000 0.298 748 I C -2.793 173.434 176.117 0.183 0.000 1.089 748 I CA -3.174 58.266 61.300 0.235 0.000 1.041 748 I CB 1.992 40.111 38.000 0.199 0.000 1.235 748 I HN 0.174 nan 8.210 nan 0.000 0.423 749 P HA 0.134 nan 4.420 nan 0.000 0.267 749 P C -0.136 177.246 177.300 0.137 0.000 1.200 749 P CA -0.140 63.049 63.100 0.148 0.000 0.772 749 P CB 0.622 32.411 31.700 0.148 0.000 0.855 750 K N 0.097 120.561 120.400 0.105 0.000 2.147 750 K HA -0.040 4.280 4.320 -0.001 0.000 0.205 750 K C 0.901 177.547 176.600 0.077 0.000 1.049 750 K CA 1.378 57.706 56.287 0.069 0.000 0.936 750 K CB -0.267 32.265 32.500 0.053 0.000 0.722 750 K HN 0.667 nan 8.250 nan 0.000 0.446 751 T N -3.955 110.663 114.554 0.106 0.000 2.900 751 T HA 0.250 4.600 4.350 -0.001 0.000 0.303 751 T C -2.668 172.114 174.700 0.137 0.000 1.142 751 T CA -2.018 60.156 62.100 0.122 0.000 1.007 751 T CB 2.086 71.004 68.868 0.083 0.000 1.156 751 T HN -0.322 nan 8.240 nan 0.000 0.490 752 P HA -0.055 nan 4.420 nan 0.000 0.218 752 P C 0.915 178.233 177.300 0.030 0.000 1.146 752 P CA 1.072 64.213 63.100 0.069 0.000 0.813 752 P CB 0.043 31.696 31.700 -0.078 0.000 0.778 753 E N -0.519 119.700 120.200 0.033 0.000 2.358 753 E HA -0.063 4.287 4.350 -0.001 0.000 0.195 753 E C 1.224 177.847 176.600 0.039 0.000 1.010 753 E CA 0.653 57.067 56.400 0.024 0.000 0.856 753 E CB -0.272 29.442 29.700 0.023 0.000 0.795 753 E HN 0.316 nan 8.360 nan 0.000 0.504 754 K N 0.833 121.268 120.400 0.059 0.000 2.446 754 K HA 0.139 4.458 4.320 -0.001 0.000 0.203 754 K C 0.572 177.212 176.600 0.066 0.000 1.027 754 K CA -0.275 56.052 56.287 0.066 0.000 1.166 754 K CB 0.425 32.977 32.500 0.088 0.000 0.869 754 K HN -0.043 nan 8.250 nan 0.000 0.504 755 R N 0.000 120.537 120.500 0.061 0.000 2.786 755 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 755 R CA 0.000 56.137 56.100 0.062 0.000 0.921 755 R CB 0.000 30.334 30.300 0.057 0.000 0.687 755 R HN 0.000 nan 8.270 nan 0.000 0.535