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 1nbz_1_C DATA FIRST_RESID 601 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKAIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 601 K HA 0.000 nan 4.320 nan 0.000 0.191 601 K C 0.000 176.639 176.600 0.065 0.000 0.988 601 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 601 K CB 0.000 32.447 32.500 -0.089 0.000 1.064 602 V N 5.222 125.156 119.914 0.035 0.000 2.318 602 V HA 0.395 4.515 4.120 -0.000 0.000 0.271 602 V C -0.221 175.933 176.094 0.100 0.000 1.030 602 V CA -0.552 61.825 62.300 0.127 0.000 0.844 602 V CB 0.143 32.027 31.823 0.101 0.000 1.015 602 V HN 0.559 nan 8.190 nan 0.000 0.460 603 F N 2.728 122.715 119.950 0.061 0.000 2.459 603 F HA 0.511 5.038 4.527 -0.000 0.000 0.346 603 F C 1.356 177.096 175.800 -0.100 0.000 1.128 603 F CA 0.650 58.632 58.000 -0.029 0.000 1.268 603 F CB 0.746 39.700 39.000 -0.077 0.000 1.161 603 F HN 0.540 nan 8.300 nan 0.000 0.583 604 G N 2.086 110.905 108.800 0.031 0.000 2.507 604 G HA2 0.224 4.184 3.960 -0.000 0.000 0.271 604 G HA3 0.224 4.184 3.960 -0.000 0.000 0.271 604 G C 0.757 175.496 174.900 -0.269 0.000 1.189 604 G CA -0.587 44.472 45.100 -0.068 0.000 0.859 604 G HN 0.778 nan 8.290 nan 0.000 0.542 605 R N 0.130 120.396 120.500 -0.390 0.000 2.082 605 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 605 R C 2.442 178.593 176.300 -0.247 0.000 1.136 605 R CA 2.275 58.044 56.100 -0.552 0.000 0.935 605 R CB -0.762 29.436 30.300 -0.171 0.000 0.842 605 R HN 0.540 nan 8.270 nan 0.000 0.430 606 c N 0.818 119.361 118.600 -0.096 0.000 2.425 606 c HA -0.070 4.500 4.570 -0.000 0.000 0.277 606 c C 2.595 176.675 174.090 -0.016 0.000 1.280 606 c CA 1.030 57.339 56.329 -0.032 0.000 1.744 606 c CB -0.914 41.592 42.510 -0.007 0.000 1.989 606 c HN 0.677 nan 8.230 nan 0.000 0.491 607 E N 0.496 120.696 120.200 -0.000 0.000 2.077 607 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 607 E C 2.037 178.732 176.600 0.159 0.000 0.989 607 E CA 1.124 57.577 56.400 0.088 0.000 0.800 607 E CB -0.187 29.573 29.700 0.101 0.000 0.746 607 E HN 0.522 nan 8.360 nan 0.000 0.452 608 L N 0.795 122.051 121.223 0.054 0.000 2.109 608 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 608 L C 2.282 179.049 176.870 -0.173 0.000 1.086 608 L CA 1.979 56.694 54.840 -0.210 0.000 0.760 608 L CB -0.674 41.133 42.059 -0.421 0.000 0.910 608 L HN 0.179 nan 8.230 nan 0.000 0.437 609 A N -0.326 122.436 122.820 -0.097 0.000 1.883 609 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 609 A C 2.454 180.031 177.584 -0.013 0.000 1.186 609 A CA 1.915 53.932 52.037 -0.032 0.000 0.624 609 A CB -1.191 17.819 19.000 0.017 0.000 0.822 609 A HN 0.555 nan 8.150 nan 0.000 0.444 610 A N -0.289 122.535 122.820 0.006 0.000 1.902 610 A HA 0.183 4.503 4.320 -0.000 0.000 0.217 610 A C 2.497 180.100 177.584 0.032 0.000 1.181 610 A CA 2.056 54.108 52.037 0.025 0.000 0.623 610 A CB -0.966 18.057 19.000 0.037 0.000 0.818 610 A HN 1.044 nan 8.150 nan 0.000 0.443 611 A N -0.458 122.379 122.820 0.028 0.000 1.898 611 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 611 A C 2.251 179.836 177.584 0.002 0.000 1.181 611 A CA 1.760 53.824 52.037 0.044 0.000 0.620 611 A CB -0.536 18.463 19.000 -0.002 0.000 0.819 611 A HN 0.523 nan 8.150 nan 0.000 0.442 612 M N -1.015 118.513 119.600 -0.120 0.000 2.229 612 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 612 M C 2.225 178.478 176.300 -0.079 0.000 1.063 612 M CA 1.828 57.032 55.300 -0.160 0.000 1.114 612 M CB -0.280 32.205 32.600 -0.192 0.000 1.387 612 M HN 0.463 nan 8.290 nan 0.000 0.420 613 K N 0.566 120.951 120.400 -0.026 0.000 2.057 613 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 613 K C 2.035 178.635 176.600 -0.000 0.000 1.050 613 K CA 1.232 57.517 56.287 -0.005 0.000 0.935 613 K CB 0.090 32.600 32.500 0.017 0.000 0.715 613 K HN 0.176 nan 8.250 nan 0.000 0.439 614 R N -0.675 119.841 120.500 0.028 0.000 2.096 614 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 614 R C 1.369 177.628 176.300 -0.068 0.000 1.127 614 R CA 1.465 57.566 56.100 0.002 0.000 0.968 614 R CB -0.204 30.119 30.300 0.037 0.000 0.861 614 R HN 0.320 nan 8.270 nan 0.000 0.440 615 H N -0.968 118.033 119.070 -0.115 0.000 2.566 615 H HA 0.173 4.729 4.556 -0.000 0.000 0.280 615 H C 0.717 175.930 175.328 -0.192 0.000 1.042 615 H CA 0.622 56.578 56.048 -0.153 0.000 1.168 615 H CB 0.226 29.870 29.762 -0.195 0.000 1.340 615 H HN 0.421 nan 8.280 nan 0.000 0.597 616 G N 0.613 109.367 108.800 -0.076 0.000 2.246 616 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.273 616 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.273 616 G C 0.815 175.633 174.900 -0.138 0.000 1.055 616 G CA 0.523 45.577 45.100 -0.076 0.000 0.851 616 G HN 0.501 nan 8.290 nan 0.000 0.500 617 L N -0.747 120.329 121.223 -0.245 0.000 2.416 617 L HA 0.188 4.528 4.340 -0.000 0.000 0.216 617 L C 1.285 178.103 176.870 -0.087 0.000 1.098 617 L CA 0.103 54.660 54.840 -0.472 0.000 0.840 617 L CB 0.146 41.598 42.059 -1.011 0.000 0.981 617 L HN 0.256 nan 8.230 nan 0.000 0.462 618 D N 1.109 121.527 120.400 0.030 0.000 2.349 618 D HA -0.034 4.606 4.640 -0.000 0.000 0.266 618 D C 0.561 176.968 176.300 0.178 0.000 1.293 618 D CA 0.479 54.571 54.000 0.152 0.000 0.926 618 D CB 0.097 40.957 40.800 0.101 0.000 1.090 618 D HN 0.104 nan 8.370 nan 0.000 0.502 619 N N 2.817 121.672 118.700 0.258 0.000 2.882 619 N HA -0.278 4.462 4.740 -0.000 0.000 0.249 619 N C -1.242 174.396 175.510 0.214 0.000 1.079 619 N CA 0.291 53.462 53.050 0.201 0.000 0.800 619 N CB -2.065 36.489 38.487 0.112 0.000 1.124 619 N HN 0.469 nan 8.380 nan 0.000 0.557 620 Y N 2.179 122.596 120.300 0.196 0.000 2.537 620 Y HA 0.297 4.847 4.550 -0.000 0.000 0.339 620 Y C 0.731 176.787 175.900 0.260 0.000 1.066 620 Y CA 0.003 58.196 58.100 0.156 0.000 1.357 620 Y CB 0.400 38.897 38.460 0.061 0.000 1.175 620 Y HN 0.148 nan 8.280 nan 0.000 0.525 621 R N 4.231 124.561 120.500 -0.283 0.000 3.516 621 R HA -0.206 4.134 4.340 -0.000 0.000 0.271 621 R C 0.952 177.212 176.300 -0.066 0.000 1.098 621 R CA 0.935 56.936 56.100 -0.165 0.000 0.732 621 R CB -2.301 27.926 30.300 -0.121 0.000 1.152 621 R HN 1.454 nan 8.270 nan 0.000 0.455 622 G N -1.651 107.112 108.800 -0.061 0.000 2.143 622 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.249 622 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.249 622 G C -0.368 174.394 174.900 -0.230 0.000 0.981 622 G CA 0.421 45.427 45.100 -0.158 0.000 0.665 622 G HN 0.373 nan 8.290 nan 0.000 0.528 623 Y N 2.158 122.556 120.300 0.164 0.000 2.417 623 Y HA 0.541 5.091 4.550 -0.000 0.000 0.336 623 Y C 1.121 177.183 175.900 0.270 0.000 0.961 623 Y CA -0.507 57.694 58.100 0.168 0.000 1.215 623 Y CB 1.165 39.711 38.460 0.144 0.000 1.120 623 Y HN 0.390 nan 8.280 nan 0.000 0.499 624 S N 2.228 118.101 115.700 0.289 0.000 2.573 624 S HA -0.014 4.456 4.470 -0.000 0.000 0.277 624 S C 1.226 176.036 174.600 0.349 0.000 1.346 624 S CA -0.720 57.639 58.200 0.265 0.000 1.034 624 S CB 0.793 64.102 63.200 0.181 0.000 0.879 624 S HN 0.761 nan 8.310 nan 0.000 0.528 625 L N 3.093 124.508 121.223 0.321 0.000 2.081 625 L HA 0.022 4.362 4.340 -0.000 0.000 0.212 625 L C 2.404 179.450 176.870 0.293 0.000 1.080 625 L CA 2.442 57.488 54.840 0.343 0.000 0.754 625 L CB -1.513 40.665 42.059 0.198 0.000 0.893 625 L HN 1.019 nan 8.230 nan 0.000 0.433 626 G N -0.724 108.220 108.800 0.239 0.000 2.469 626 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.219 626 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.219 626 G C 1.499 176.493 174.900 0.156 0.000 1.150 626 G CA 0.963 46.209 45.100 0.244 0.000 0.763 626 G HN 0.508 nan 8.290 nan 0.000 0.561 627 N N 0.395 119.160 118.700 0.108 0.000 2.104 627 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 627 N C 2.016 177.374 175.510 -0.253 0.000 1.024 627 N CA 1.551 54.599 53.050 -0.004 0.000 0.853 627 N CB -0.346 38.042 38.487 -0.165 0.000 1.008 627 N HN 0.630 nan 8.380 nan 0.000 0.424 628 W N 1.060 122.300 121.300 -0.101 0.000 2.418 628 W HA -0.001 4.659 4.660 -0.000 0.000 0.292 628 W C 2.384 178.768 176.519 -0.223 0.000 1.213 628 W CA -0.045 57.152 57.345 -0.246 0.000 1.283 628 W CB -0.797 28.521 29.460 -0.236 0.000 1.119 628 W HN -0.196 nan 8.180 nan 0.000 0.542 629 V N -0.245 119.700 119.914 0.053 0.000 2.358 629 V HA -0.331 3.789 4.120 -0.000 0.000 0.246 629 V C 2.229 178.151 176.094 -0.287 0.000 1.047 629 V CA 1.764 64.056 62.300 -0.012 0.000 1.035 629 V CB -1.226 30.647 31.823 0.083 0.000 0.658 629 V HN 0.433 nan 8.190 nan 0.000 0.452 630 c N 0.419 118.652 118.600 -0.611 0.000 2.413 630 c HA -0.138 4.432 4.570 -0.000 0.000 0.276 630 c C 3.113 176.973 174.090 -0.383 0.000 1.236 630 c CA 0.974 56.670 56.329 -1.055 0.000 1.735 630 c CB -1.232 40.851 42.510 -0.711 0.000 2.031 630 c HN 0.589 nan 8.230 nan 0.000 0.474 631 A N 0.472 123.181 122.820 -0.184 0.000 1.883 631 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 631 A C 2.502 179.964 177.584 -0.204 0.000 1.186 631 A CA 2.566 54.521 52.037 -0.138 0.000 0.624 631 A CB -1.307 17.468 19.000 -0.374 0.000 0.822 631 A HN 0.901 nan 8.150 nan 0.000 0.444 632 A N -0.400 122.288 122.820 -0.220 0.000 1.902 632 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 632 A C 2.184 179.528 177.584 -0.401 0.000 1.181 632 A CA 2.098 54.026 52.037 -0.182 0.000 0.623 632 A CB -0.454 18.550 19.000 0.007 0.000 0.818 632 A HN 0.425 nan 8.150 nan 0.000 0.443 633 K N -0.571 119.426 120.400 -0.671 0.000 2.009 633 K HA -0.154 4.165 4.320 -0.000 0.000 0.210 633 K C 1.650 177.763 176.600 -0.811 0.000 1.049 633 K CA 1.894 57.417 56.287 -1.272 0.000 0.929 633 K CB -0.581 31.171 32.500 -1.247 0.000 0.714 633 K HN 0.413 nan 8.250 nan 0.000 0.440 634 F N 1.794 121.516 119.950 -0.379 0.000 2.325 634 F HA -0.048 4.479 4.527 -0.000 0.000 0.299 634 F C 2.504 178.215 175.800 -0.147 0.000 1.090 634 F CA 0.860 58.737 58.000 -0.205 0.000 1.392 634 F CB -0.060 38.856 39.000 -0.139 0.000 1.053 634 F HN 0.115 nan 8.300 nan 0.000 0.521 635 E N -0.337 119.855 120.200 -0.014 0.000 2.051 635 E HA -0.079 4.271 4.350 -0.000 0.000 0.189 635 E C 1.894 178.475 176.600 -0.031 0.000 0.979 635 E CA 1.681 58.087 56.400 0.011 0.000 0.803 635 E CB -0.320 29.384 29.700 0.007 0.000 0.761 635 E HN 0.404 nan 8.360 nan 0.000 0.451 636 S N -0.961 114.671 115.700 -0.113 0.000 2.911 636 S HA 0.136 4.606 4.470 -0.000 0.000 0.261 636 S C 0.234 174.740 174.600 -0.157 0.000 1.021 636 S CA -0.394 57.753 58.200 -0.089 0.000 1.222 636 S CB 0.207 63.391 63.200 -0.028 0.000 1.171 636 S HN 0.046 nan 8.310 nan 0.000 0.669 637 N N 1.474 119.960 118.700 -0.357 0.000 2.735 637 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 637 N C -0.704 174.612 175.510 -0.322 0.000 1.083 637 N CA 1.084 53.840 53.050 -0.489 0.000 0.703 637 N CB -1.909 36.451 38.487 -0.211 0.000 1.005 637 N HN 0.629 nan 8.380 nan 0.000 0.550 638 F N -2.952 116.981 119.950 -0.028 0.000 3.057 638 F HA -0.253 4.274 4.527 -0.000 0.000 0.287 638 F C 0.721 176.577 175.800 0.093 0.000 0.834 638 F CA 0.592 58.604 58.000 0.019 0.000 1.147 638 F CB -2.216 36.825 39.000 0.067 0.000 1.245 638 F HN 0.260 nan 8.300 nan 0.000 0.509 639 N N 0.789 119.588 118.700 0.164 0.000 2.457 639 N HA 0.326 5.066 4.740 -0.000 0.000 0.250 639 N C 1.099 176.687 175.510 0.129 0.000 0.982 639 N CA 0.407 53.544 53.050 0.145 0.000 0.941 639 N CB 1.130 39.665 38.487 0.079 0.000 1.120 639 N HN 0.197 nan 8.380 nan 0.000 0.505 640 T N 0.641 115.298 114.554 0.172 0.000 2.849 640 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 640 T C 0.965 175.732 174.700 0.112 0.000 1.066 640 T CA 1.139 63.326 62.100 0.145 0.000 1.130 640 T CB -0.058 68.919 68.868 0.181 0.000 0.864 640 T HN 0.413 nan 8.240 nan 0.000 0.481 641 Q N 1.025 120.882 119.800 0.095 0.000 2.403 641 Q HA 0.483 4.823 4.340 -0.000 0.000 0.203 641 Q C 0.915 176.952 176.000 0.063 0.000 0.932 641 Q CA 0.158 56.010 55.803 0.082 0.000 0.945 641 Q CB -0.230 28.546 28.738 0.065 0.000 1.045 641 Q HN 0.762 nan 8.270 nan 0.000 0.511 642 A N 1.911 124.763 122.820 0.055 0.000 2.540 642 A HA 0.305 4.625 4.320 -0.000 0.000 0.239 642 A C 0.456 178.036 177.584 -0.006 0.000 1.061 642 A CA 0.415 52.466 52.037 0.023 0.000 0.758 642 A CB 0.027 19.040 19.000 0.021 0.000 0.991 642 A HN 0.253 nan 8.150 nan 0.000 0.502 643 T N -0.068 114.452 114.554 -0.057 0.000 2.912 643 T HA 0.611 4.961 4.350 -0.000 0.000 0.299 643 T C -0.933 173.686 174.700 -0.136 0.000 1.052 643 T CA -0.855 61.144 62.100 -0.169 0.000 0.996 643 T CB 1.487 70.221 68.868 -0.224 0.000 1.070 643 T HN 0.719 nan 8.240 nan 0.000 0.465 644 N N 0.769 119.367 118.700 -0.169 0.000 2.371 644 N HA 0.397 5.137 4.740 -0.000 0.000 0.291 644 N C -0.971 174.473 175.510 -0.109 0.000 1.053 644 N CA -0.751 52.241 53.050 -0.096 0.000 0.870 644 N CB 2.110 40.572 38.487 -0.041 0.000 1.503 644 N HN 0.775 nan 8.380 nan 0.000 0.485 645 R N 3.042 123.496 120.500 -0.077 0.000 2.297 645 R HA 0.394 4.734 4.340 -0.000 0.000 0.308 645 R C -0.725 175.557 176.300 -0.030 0.000 1.029 645 R CA -0.458 55.607 56.100 -0.058 0.000 0.929 645 R CB 0.340 30.613 30.300 -0.045 0.000 1.046 645 R HN 0.614 nan 8.270 nan 0.000 0.461 646 N N 1.124 119.812 118.700 -0.020 0.000 2.485 646 N HA 0.074 4.814 4.740 -0.000 0.000 0.280 646 N C 0.780 176.282 175.510 -0.014 0.000 1.205 646 N CA -0.115 52.928 53.050 -0.011 0.000 0.959 646 N CB 1.701 40.186 38.487 -0.005 0.000 1.206 646 N HN 0.698 nan 8.380 nan 0.000 0.545 647 T N -2.687 111.858 114.554 -0.015 0.000 2.915 647 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 647 T C 0.784 175.469 174.700 -0.024 0.000 1.071 647 T CA 1.099 63.188 62.100 -0.018 0.000 1.132 647 T CB -0.290 68.568 68.868 -0.017 0.000 0.878 647 T HN 0.590 nan 8.240 nan 0.000 0.479 648 D N 1.018 121.398 120.400 -0.033 0.000 2.324 648 D HA 0.259 4.899 4.640 -0.000 0.000 0.235 648 D C 1.563 177.840 176.300 -0.039 0.000 1.095 648 D CA 0.379 54.352 54.000 -0.046 0.000 0.871 648 D CB -0.834 39.923 40.800 -0.072 0.000 0.906 648 D HN 0.606 nan 8.370 nan 0.000 0.522 649 G N -0.096 108.691 108.800 -0.023 0.000 2.176 649 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.253 649 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.253 649 G C 0.381 175.283 174.900 0.003 0.000 0.979 649 G CA 0.451 45.545 45.100 -0.011 0.000 0.641 649 G HN 0.857 nan 8.290 nan 0.000 0.530 650 S N -0.613 115.087 115.700 0.000 0.000 2.687 650 S HA 0.844 5.314 4.470 -0.000 0.000 0.283 650 S C -0.146 174.478 174.600 0.039 0.000 1.170 650 S CA 0.459 58.678 58.200 0.033 0.000 1.008 650 S CB 2.464 65.673 63.200 0.016 0.000 1.026 650 S HN 0.689 nan 8.310 nan 0.000 0.541 651 T N 1.587 116.195 114.554 0.090 0.000 2.900 651 T HA 0.477 4.827 4.350 -0.000 0.000 0.295 651 T C -1.640 173.053 174.700 -0.011 0.000 1.044 651 T CA -0.772 61.302 62.100 -0.044 0.000 0.995 651 T CB 1.423 70.158 68.868 -0.221 0.000 1.072 651 T HN 0.644 nan 8.240 nan 0.000 0.473 652 D N 1.486 121.814 120.400 -0.120 0.000 2.177 652 D HA 0.430 5.070 4.640 -0.000 0.000 0.247 652 D C -0.894 175.326 176.300 -0.135 0.000 1.063 652 D CA 0.013 54.027 54.000 0.024 0.000 0.867 652 D CB 1.080 41.912 40.800 0.053 0.000 1.168 652 D HN 0.403 nan 8.370 nan 0.000 0.445 653 Y N 0.077 120.436 120.300 0.098 0.000 2.462 653 Y HA 0.522 5.072 4.550 0.000 0.000 0.346 653 Y C 1.076 177.023 175.900 0.079 0.000 0.976 653 Y CA -0.521 57.628 58.100 0.081 0.000 1.044 653 Y CB 2.174 40.679 38.460 0.076 0.000 1.230 653 Y HN 0.645 nan 8.280 nan 0.000 0.455 654 G N 0.316 109.245 108.800 0.214 0.000 2.760 654 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.246 654 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.246 654 G C 0.682 175.636 174.900 0.090 0.000 1.359 654 G CA -0.345 44.839 45.100 0.140 0.000 0.861 654 G HN 0.825 nan 8.290 nan 0.000 0.541 655 I N -0.011 120.592 120.570 0.055 0.000 2.399 655 I HA -0.005 4.165 4.170 -0.000 0.000 0.254 655 I C 2.213 178.321 176.117 -0.014 0.000 1.146 655 I CA 2.577 63.885 61.300 0.014 0.000 1.412 655 I CB -0.811 37.164 38.000 -0.043 0.000 1.076 655 I HN 0.444 nan 8.210 nan 0.000 0.432 656 L N -0.017 121.219 121.223 0.022 0.000 2.959 656 L HA 0.304 4.644 4.340 -0.000 0.000 0.259 656 L C 0.470 177.494 176.870 0.258 0.000 1.185 656 L CA -0.055 54.811 54.840 0.042 0.000 0.998 656 L CB 0.065 42.119 42.059 -0.009 0.000 1.337 656 L HN 0.200 nan 8.230 nan 0.000 0.555 657 Q N 0.669 120.583 119.800 0.192 0.000 2.439 657 Q HA -0.188 4.152 4.340 -0.000 0.000 0.361 657 Q C -0.371 175.786 176.000 0.262 0.000 1.408 657 Q CA 0.659 56.586 55.803 0.208 0.000 1.052 657 Q CB -1.811 27.032 28.738 0.176 0.000 1.233 657 Q HN 0.203 nan 8.270 nan 0.000 0.347 658 I N 1.103 121.832 120.570 0.264 0.000 2.395 658 I HA 0.156 4.326 4.170 -0.000 0.000 0.289 658 I C 1.189 177.513 176.117 0.344 0.000 1.023 658 I CA -0.870 60.573 61.300 0.238 0.000 1.350 658 I CB 1.297 39.400 38.000 0.171 0.000 1.409 658 I HN 0.349 nan 8.210 nan 0.000 0.507 659 N N 3.107 122.058 118.700 0.418 0.000 2.513 659 N HA -0.005 4.735 4.740 -0.000 0.000 0.268 659 N C 1.295 177.033 175.510 0.381 0.000 1.180 659 N CA 0.561 53.851 53.050 0.400 0.000 0.948 659 N CB 1.305 40.026 38.487 0.390 0.000 1.083 659 N HN 0.826 nan 8.380 nan 0.000 0.455 660 S N 3.271 119.153 115.700 0.303 0.000 2.562 660 S HA -0.023 4.447 4.470 -0.000 0.000 0.221 660 S C 1.629 176.291 174.600 0.105 0.000 0.975 660 S CA 0.105 58.437 58.200 0.221 0.000 0.918 660 S CB 0.115 63.489 63.200 0.289 0.000 0.772 660 S HN 0.734 nan 8.310 nan 0.000 0.531 661 R N -0.727 119.806 120.500 0.056 0.000 2.100 661 R HA 0.091 4.431 4.340 -0.000 0.000 0.220 661 R C 1.548 177.779 176.300 -0.115 0.000 1.091 661 R CA 0.920 56.970 56.100 -0.083 0.000 0.986 661 R CB -0.084 30.095 30.300 -0.203 0.000 0.888 661 R HN 0.509 nan 8.270 nan 0.000 0.444 662 W N -0.949 120.199 121.300 -0.253 0.000 2.792 662 W HA 0.194 4.854 4.660 -0.000 0.000 0.262 662 W C 0.960 177.038 176.519 -0.735 0.000 1.212 662 W CA -0.277 56.688 57.345 -0.634 0.000 1.433 662 W CB -0.392 28.448 29.460 -1.034 0.000 1.004 662 W HN 0.089 nan 8.180 nan 0.000 0.608 663 W N -0.100 121.331 121.300 0.218 0.000 2.699 663 W HA 0.124 4.784 4.660 0.000 0.000 0.265 663 W C 0.948 177.500 176.519 0.055 0.000 1.210 663 W CA 0.783 58.185 57.345 0.096 0.000 1.414 663 W CB -0.564 28.933 29.460 0.062 0.000 1.043 663 W HN -0.332 nan 8.180 nan 0.000 0.599 664 c N -0.376 118.364 118.600 0.233 0.000 2.971 664 c HA 0.607 5.177 4.570 -0.000 0.000 0.310 664 c C -0.428 173.683 174.090 0.034 0.000 1.285 664 c CA -1.200 55.189 56.329 0.101 0.000 1.593 664 c CB 1.183 43.717 42.510 0.040 0.000 2.076 664 c HN 0.228 nan 8.230 nan 0.000 0.472 665 N N 1.144 119.837 118.700 -0.011 0.000 2.408 665 N HA 0.330 5.070 4.740 -0.000 0.000 0.280 665 N C -0.559 174.913 175.510 -0.064 0.000 1.002 665 N CA -0.006 53.031 53.050 -0.021 0.000 0.907 665 N CB 1.566 40.048 38.487 -0.010 0.000 1.161 665 N HN 0.939 nan 8.380 nan 0.000 0.488 666 D N 2.009 122.381 120.400 -0.046 0.000 2.479 666 D HA 0.189 4.829 4.640 -0.000 0.000 0.218 666 D C 1.084 177.383 176.300 -0.000 0.000 1.177 666 D CA 0.080 54.050 54.000 -0.051 0.000 0.830 666 D CB -0.312 40.477 40.800 -0.017 0.000 1.014 666 D HN 0.736 nan 8.370 nan 0.000 0.503 667 G N 2.085 110.884 108.800 -0.001 0.000 2.196 667 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.268 667 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.268 667 G C 0.750 175.658 174.900 0.014 0.000 0.975 667 G CA 0.588 45.691 45.100 0.005 0.000 0.648 667 G HN 0.650 nan 8.290 nan 0.000 0.538 668 R N -0.952 119.563 120.500 0.025 0.000 2.599 668 R HA 0.382 4.722 4.340 -0.000 0.000 0.451 668 R C -0.710 175.607 176.300 0.028 0.000 0.988 668 R CA -0.046 56.070 56.100 0.027 0.000 1.085 668 R CB -0.051 30.270 30.300 0.036 0.000 1.452 668 R HN 0.170 nan 8.270 nan 0.000 0.596 669 T N 3.456 118.022 114.554 0.021 0.000 2.847 669 T HA 0.384 4.734 4.350 -0.000 0.000 0.291 669 T C -2.583 172.108 174.700 -0.015 0.000 0.998 669 T CA -1.390 60.717 62.100 0.011 0.000 0.967 669 T CB 2.240 71.126 68.868 0.030 0.000 0.954 669 T HN 0.116 nan 8.240 nan 0.000 0.441 670 P HA 0.263 nan 4.420 nan 0.000 0.271 670 P C 0.858 178.117 177.300 -0.068 0.000 1.216 670 P CA 0.269 63.345 63.100 -0.041 0.000 0.776 670 P CB 0.590 32.265 31.700 -0.041 0.000 0.881 671 G N 1.435 110.194 108.800 -0.067 0.000 2.160 671 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.251 671 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.251 671 G C 0.378 175.217 174.900 -0.101 0.000 1.008 671 G CA 0.304 45.348 45.100 -0.093 0.000 0.724 671 G HN 0.828 nan 8.290 nan 0.000 0.514 672 S N -0.928 114.734 115.700 -0.063 0.000 2.549 672 S HA 0.417 4.887 4.470 -0.000 0.000 0.286 672 S C 1.676 176.259 174.600 -0.028 0.000 1.314 672 S CA 0.584 58.757 58.200 -0.044 0.000 1.062 672 S CB 0.606 63.795 63.200 -0.018 0.000 0.865 672 S HN 0.497 nan 8.310 nan 0.000 0.498 673 R N 2.378 122.873 120.500 -0.008 0.000 2.221 673 R HA 0.165 4.505 4.340 -0.000 0.000 0.195 673 R C 0.170 176.474 176.300 0.006 0.000 0.956 673 R CA 0.238 56.349 56.100 0.018 0.000 1.064 673 R CB -0.141 30.220 30.300 0.103 0.000 1.049 673 R HN 0.795 nan 8.270 nan 0.000 0.534 674 N N 1.399 120.106 118.700 0.012 0.000 2.714 674 N HA -0.179 4.561 4.740 -0.000 0.000 0.253 674 N C 0.336 175.870 175.510 0.040 0.000 1.024 674 N CA 0.177 53.248 53.050 0.035 0.000 0.726 674 N CB -1.161 37.342 38.487 0.025 0.000 0.908 674 N HN 0.252 nan 8.380 nan 0.000 0.542 675 L N -1.238 119.992 121.223 0.012 0.000 2.127 675 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 675 L C 2.042 179.006 176.870 0.156 0.000 1.089 675 L CA 1.535 56.392 54.840 0.030 0.000 0.757 675 L CB -0.270 41.704 42.059 -0.142 0.000 0.899 675 L HN 0.506 nan 8.230 nan 0.000 0.434 676 c N -0.142 118.595 118.600 0.229 0.000 2.626 676 c HA 0.108 4.678 4.570 -0.000 0.000 0.266 676 c C 0.867 175.015 174.090 0.096 0.000 1.317 676 c CA -0.623 55.812 56.329 0.178 0.000 1.716 676 c CB -1.878 40.749 42.510 0.195 0.000 1.819 676 c HN 0.607 nan 8.230 nan 0.000 0.578 677 N N 0.296 119.042 118.700 0.077 0.000 2.669 677 N HA -0.173 4.567 4.740 -0.000 0.000 0.266 677 N C -0.750 174.781 175.510 0.035 0.000 1.024 677 N CA 0.914 53.990 53.050 0.044 0.000 0.766 677 N CB -0.854 37.654 38.487 0.035 0.000 0.898 677 N HN 0.441 nan 8.380 nan 0.000 0.548 678 I N -0.592 119.998 120.570 0.033 0.000 2.842 678 I HA 0.550 4.720 4.170 -0.000 0.000 0.297 678 I C -2.497 173.615 176.117 -0.009 0.000 1.380 678 I CA -2.081 59.227 61.300 0.014 0.000 1.018 678 I CB 2.447 40.460 38.000 0.021 0.000 1.311 678 I HN -0.077 nan 8.210 nan 0.000 0.439 679 P HA 0.292 nan 4.420 nan 0.000 0.276 679 P C 0.603 177.832 177.300 -0.119 0.000 1.235 679 P CA -0.110 62.952 63.100 -0.063 0.000 0.772 679 P CB 0.586 32.258 31.700 -0.047 0.000 0.871 680 c N 1.466 119.929 118.600 -0.228 0.000 2.403 680 c HA -0.161 4.409 4.570 -0.000 0.000 0.279 680 c C 2.703 176.556 174.090 -0.396 0.000 1.269 680 c CA 1.886 57.939 56.329 -0.459 0.000 1.774 680 c CB -1.777 40.100 42.510 -1.055 0.000 1.993 680 c HN 0.681 nan 8.230 nan 0.000 0.496 681 S N 1.933 117.484 115.700 -0.248 0.000 2.400 681 S HA -0.151 4.319 4.470 -0.000 0.000 0.232 681 S C 1.907 176.484 174.600 -0.038 0.000 1.025 681 S CA 1.423 59.564 58.200 -0.097 0.000 0.993 681 S CB -0.534 62.639 63.200 -0.045 0.000 0.808 681 S HN 0.670 nan 8.310 nan 0.000 0.478 682 A N 0.966 123.758 122.820 -0.046 0.000 2.067 682 A HA 0.225 4.545 4.320 -0.000 0.000 0.219 682 A C 1.843 179.429 177.584 0.004 0.000 1.158 682 A CA 0.898 52.928 52.037 -0.012 0.000 0.661 682 A CB -0.544 18.448 19.000 -0.013 0.000 0.801 682 A HN 0.476 nan 8.150 nan 0.000 0.452 683 L N -0.865 120.357 121.223 -0.001 0.000 2.599 683 L HA 0.195 4.535 4.340 -0.000 0.000 0.230 683 L C 1.160 178.086 176.870 0.092 0.000 1.141 683 L CA 0.879 55.745 54.840 0.044 0.000 0.877 683 L CB -0.201 41.897 42.059 0.065 0.000 1.009 683 L HN 0.329 nan 8.230 nan 0.000 0.447 684 L N -1.892 119.384 121.223 0.090 0.000 2.965 684 L HA 0.247 4.587 4.340 -0.000 0.000 0.254 684 L C 0.891 177.812 176.870 0.085 0.000 1.220 684 L CA -0.078 54.832 54.840 0.116 0.000 1.023 684 L CB 0.281 42.431 42.059 0.152 0.000 1.355 684 L HN 0.073 nan 8.230 nan 0.000 0.545 685 S N -1.119 114.621 115.700 0.068 0.000 2.652 685 S HA 0.209 4.679 4.470 -0.000 0.000 0.270 685 S C 1.332 175.984 174.600 0.086 0.000 1.243 685 S CA -0.361 57.876 58.200 0.062 0.000 0.999 685 S CB 1.641 64.869 63.200 0.047 0.000 0.973 685 S HN 0.185 nan 8.310 nan 0.000 0.544 686 S N 1.130 116.876 115.700 0.077 0.000 2.489 686 S HA 0.037 4.507 4.470 -0.000 0.000 0.228 686 S C 0.280 174.967 174.600 0.144 0.000 0.995 686 S CA 0.212 58.469 58.200 0.095 0.000 0.934 686 S CB -0.205 63.008 63.200 0.021 0.000 0.771 686 S HN 0.764 nan 8.310 nan 0.000 0.522 687 D N 1.879 122.338 120.400 0.098 0.000 2.313 687 D HA 0.113 4.753 4.640 -0.000 0.000 0.239 687 D C 1.057 177.380 176.300 0.039 0.000 1.142 687 D CA -0.264 53.790 54.000 0.090 0.000 0.847 687 D CB 1.081 41.924 40.800 0.072 0.000 1.082 687 D HN 0.156 nan 8.370 nan 0.000 0.480 688 I N 0.940 121.476 120.570 -0.056 0.000 3.564 688 I HA -0.020 4.150 4.170 -0.000 0.000 0.294 688 I C 1.789 177.765 176.117 -0.234 0.000 1.289 688 I CA 0.267 61.441 61.300 -0.210 0.000 1.325 688 I CB -1.696 36.042 38.000 -0.437 0.000 1.039 688 I HN 0.385 nan 8.210 nan 0.000 0.474 689 T N 2.128 116.635 114.554 -0.079 0.000 2.564 689 T HA -0.316 4.034 4.350 -0.000 0.000 0.264 689 T C 2.289 176.992 174.700 0.004 0.000 1.100 689 T CA 2.782 64.935 62.100 0.088 0.000 1.171 689 T CB -0.895 68.060 68.868 0.144 0.000 0.863 689 T HN 0.843 nan 8.240 nan 0.000 0.430 690 A N 0.935 123.751 122.820 -0.006 0.000 1.908 690 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 690 A C 2.648 180.210 177.584 -0.037 0.000 1.181 690 A CA 2.197 54.225 52.037 -0.014 0.000 0.627 690 A CB -0.956 18.043 19.000 -0.001 0.000 0.818 690 A HN 0.453 nan 8.150 nan 0.000 0.445 691 S N -0.678 114.988 115.700 -0.056 0.000 2.382 691 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 691 S C 1.889 176.414 174.600 -0.125 0.000 1.027 691 S CA 1.379 59.540 58.200 -0.064 0.000 0.991 691 S CB -0.363 62.795 63.200 -0.070 0.000 0.823 691 S HN 0.361 nan 8.310 nan 0.000 0.469 692 V N 2.540 122.341 119.914 -0.188 0.000 2.307 692 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 692 V C 1.883 177.826 176.094 -0.252 0.000 1.045 692 V CA 1.666 63.799 62.300 -0.278 0.000 1.024 692 V CB -0.934 30.727 31.823 -0.270 0.000 0.651 692 V HN 0.517 nan 8.190 nan 0.000 0.449 693 N N -0.711 117.898 118.700 -0.152 0.000 2.094 693 N HA -0.260 4.480 4.740 -0.000 0.000 0.191 693 N C 1.911 177.355 175.510 -0.111 0.000 1.023 693 N CA 1.682 54.656 53.050 -0.125 0.000 0.857 693 N CB -0.306 38.147 38.487 -0.056 0.000 1.013 693 N HN 0.513 nan 8.380 nan 0.000 0.426 694 c N 0.781 119.332 118.600 -0.081 0.000 2.457 694 c HA 0.145 4.715 4.570 -0.000 0.000 0.278 694 c C 2.910 176.922 174.090 -0.129 0.000 1.309 694 c CA 0.704 56.994 56.329 -0.065 0.000 1.735 694 c CB -1.136 41.364 42.510 -0.018 0.000 1.992 694 c HN 0.468 nan 8.230 nan 0.000 0.493 695 A N 0.328 123.096 122.820 -0.086 0.000 1.933 695 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 695 A C 2.205 179.783 177.584 -0.010 0.000 1.175 695 A CA 1.793 53.875 52.037 0.074 0.000 0.628 695 A CB -0.558 18.443 19.000 0.001 0.000 0.814 695 A HN 0.753 nan 8.150 nan 0.000 0.444 696 K N -0.421 119.834 120.400 -0.242 0.000 2.097 696 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 696 K C 2.301 178.907 176.600 0.010 0.000 1.050 696 K CA 1.029 57.133 56.287 -0.306 0.000 0.938 696 K CB -0.281 31.815 32.500 -0.674 0.000 0.718 696 K HN 0.453 nan 8.250 nan 0.000 0.442 697 A N 1.195 123.993 122.820 -0.036 0.000 1.873 697 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 697 A C 2.425 179.981 177.584 -0.046 0.000 1.186 697 A CA 1.209 53.259 52.037 0.021 0.000 0.616 697 A CB -0.660 18.368 19.000 0.048 0.000 0.823 697 A HN 0.080 nan 8.150 nan 0.000 0.442 698 I N -1.077 119.305 120.570 -0.313 0.000 2.163 698 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 698 I C 2.473 178.443 176.117 -0.246 0.000 1.085 698 I CA 1.454 62.368 61.300 -0.643 0.000 1.347 698 I CB -1.203 36.073 38.000 -1.206 0.000 1.044 698 I HN 0.355 nan 8.210 nan 0.000 0.408 699 V N -0.135 119.770 119.914 -0.015 0.000 2.913 699 V HA -0.160 3.960 4.120 -0.000 0.000 0.260 699 V C 2.298 178.492 176.094 0.167 0.000 1.098 699 V CA 2.031 64.403 62.300 0.120 0.000 1.121 699 V CB -0.330 31.705 31.823 0.352 0.000 0.714 699 V HN 0.596 nan 8.190 nan 0.000 0.487 700 S N -0.431 115.365 115.700 0.160 0.000 2.561 700 S HA -0.008 4.462 4.470 -0.000 0.000 0.225 700 S C 0.666 175.314 174.600 0.081 0.000 0.977 700 S CA 0.366 58.652 58.200 0.143 0.000 0.926 700 S CB -0.238 63.055 63.200 0.155 0.000 0.769 700 S HN 0.855 nan 8.310 nan 0.000 0.533 701 D N -0.049 120.384 120.400 0.055 0.000 2.354 701 D HA 0.403 5.043 4.640 -0.000 0.000 0.247 701 D C 1.529 177.848 176.300 0.032 0.000 1.138 701 D CA 0.176 54.195 54.000 0.031 0.000 0.958 701 D CB 0.691 41.500 40.800 0.015 0.000 1.144 701 D HN 0.001 nan 8.370 nan 0.000 0.458 702 G N 1.224 110.037 108.800 0.022 0.000 2.462 702 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.220 702 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.220 702 G C 1.162 176.085 174.900 0.039 0.000 1.121 702 G CA 0.687 45.805 45.100 0.030 0.000 0.758 702 G HN 0.674 nan 8.290 nan 0.000 0.559 703 N N 0.323 119.035 118.700 0.021 0.000 2.453 703 N HA 0.188 4.928 4.740 -0.000 0.000 0.183 703 N C 1.678 177.204 175.510 0.027 0.000 1.041 703 N CA 0.210 53.274 53.050 0.022 0.000 0.900 703 N CB 0.038 38.520 38.487 -0.009 0.000 0.961 703 N HN 0.478 nan 8.380 nan 0.000 0.443 704 G N 1.580 110.399 108.800 0.031 0.000 2.581 704 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.291 704 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.291 704 G C 0.605 175.400 174.900 -0.174 0.000 1.277 704 G CA 0.267 45.387 45.100 0.034 0.000 0.959 704 G HN 0.173 nan 8.290 nan 0.000 0.554 705 M N 1.458 120.746 119.600 -0.520 0.000 2.700 705 M HA -0.001 4.479 4.480 -0.000 0.000 0.249 705 M C 1.950 178.049 176.300 -0.335 0.000 1.082 705 M CA 0.582 55.423 55.300 -0.766 0.000 1.077 705 M CB -0.403 30.914 32.600 -2.138 0.000 1.477 705 M HN 0.459 nan 8.290 nan 0.000 0.529 706 N N 0.797 119.461 118.700 -0.059 0.000 2.520 706 N HA -0.052 4.688 4.740 -0.000 0.000 0.185 706 N C 1.629 177.198 175.510 0.097 0.000 1.068 706 N CA 0.904 54.073 53.050 0.199 0.000 0.911 706 N CB 0.032 38.630 38.487 0.184 0.000 0.961 706 N HN 0.370 nan 8.380 nan 0.000 0.446 707 A N 0.645 123.414 122.820 -0.085 0.000 1.933 707 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 707 A C 0.788 178.239 177.584 -0.222 0.000 1.175 707 A CA 0.614 52.499 52.037 -0.253 0.000 0.628 707 A CB -0.327 18.285 19.000 -0.646 0.000 0.814 707 A HN 0.300 nan 8.150 nan 0.000 0.444 708 W N 0.614 121.907 121.300 -0.012 0.000 2.416 708 W HA 0.351 5.011 4.660 0.000 0.000 0.318 708 W C 0.794 177.388 176.519 0.126 0.000 1.150 708 W CA -0.753 56.617 57.345 0.043 0.000 1.392 708 W CB 0.692 30.149 29.460 -0.005 0.000 1.311 708 W HN 0.038 nan 8.180 nan 0.000 0.436 709 V N 4.003 124.067 119.914 0.250 0.000 2.332 709 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 709 V C 2.357 178.537 176.094 0.144 0.000 1.055 709 V CA 2.674 65.077 62.300 0.172 0.000 1.038 709 V CB -1.046 30.845 31.823 0.112 0.000 0.651 709 V HN 0.700 nan 8.190 nan 0.000 0.450 710 A N -1.088 121.830 122.820 0.163 0.000 1.972 710 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 710 A C 1.931 179.520 177.584 0.008 0.000 1.169 710 A CA 1.988 54.067 52.037 0.071 0.000 0.635 710 A CB -0.853 18.224 19.000 0.129 0.000 0.810 710 A HN 0.768 nan 8.150 nan 0.000 0.446 711 W N 0.864 122.145 121.300 -0.031 0.000 2.378 711 W HA -0.165 4.495 4.660 0.000 0.000 0.313 711 W C 2.364 178.821 176.519 -0.103 0.000 1.197 711 W CA 1.963 59.246 57.345 -0.104 0.000 1.304 711 W CB -0.211 29.191 29.460 -0.097 0.000 1.148 711 W HN 0.225 nan 8.180 nan 0.000 0.494 712 R N 0.145 120.638 120.500 -0.013 0.000 2.083 712 R HA -0.201 4.139 4.340 -0.000 0.000 0.237 712 R C 1.902 178.005 176.300 -0.328 0.000 1.137 712 R CA 2.043 57.996 56.100 -0.246 0.000 0.951 712 R CB -1.208 29.126 30.300 0.057 0.000 0.851 712 R HN 0.464 nan 8.270 nan 0.000 0.434 713 N N -0.043 118.524 118.700 -0.223 0.000 2.142 713 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 713 N C 1.412 176.718 175.510 -0.340 0.000 1.023 713 N CA 0.788 53.700 53.050 -0.230 0.000 0.852 713 N CB 0.058 38.451 38.487 -0.157 0.000 0.998 713 N HN -0.026 nan 8.380 nan 0.000 0.424 714 R N -1.087 119.109 120.500 -0.507 0.000 2.476 714 R HA 0.314 4.654 4.340 -0.000 0.000 0.276 714 R C 0.530 176.487 176.300 -0.572 0.000 0.941 714 R CA 0.093 55.786 56.100 -0.678 0.000 1.088 714 R CB 0.122 29.589 30.300 -1.387 0.000 1.216 714 R HN 0.244 nan 8.270 nan 0.000 0.533 715 c N -0.922 117.316 118.600 -0.603 0.000 2.544 715 c HA 0.266 4.836 4.570 -0.000 0.000 0.475 715 c C 0.718 174.376 174.090 -0.720 0.000 1.360 715 c CA -0.713 55.294 56.329 -0.538 0.000 2.555 715 c CB -0.037 42.141 42.510 -0.552 0.000 3.012 715 c HN 0.262 nan 8.230 nan 0.000 0.552 716 K N 1.851 121.460 120.400 -1.317 0.000 2.365 716 K HA 0.244 4.564 4.320 -0.000 0.000 0.268 716 K C -0.073 176.245 176.600 -0.470 0.000 1.173 716 K CA 0.984 56.544 56.287 -1.211 0.000 1.204 716 K CB -0.681 31.082 32.500 -1.229 0.000 0.832 716 K HN 0.663 nan 8.250 nan 0.000 0.481 717 G N 3.173 111.827 108.800 -0.244 0.000 3.967 717 G HA2 0.061 4.021 3.960 -0.000 0.000 0.275 717 G HA3 0.061 4.021 3.960 -0.000 0.000 0.275 717 G C -0.580 174.276 174.900 -0.074 0.000 3.717 717 G CA -0.324 44.721 45.100 -0.091 0.000 0.565 717 G HN 0.630 nan 8.290 nan 0.000 0.255 718 T N -1.992 112.526 114.554 -0.061 0.000 2.949 718 T HA 0.575 4.925 4.350 -0.000 0.000 0.287 718 T C -0.253 174.476 174.700 0.049 0.000 1.034 718 T CA -0.575 61.522 62.100 -0.005 0.000 1.018 718 T CB 2.351 71.222 68.868 0.006 0.000 1.135 718 T HN 0.048 nan 8.240 nan 0.000 0.532 719 D N 1.464 121.900 120.400 0.060 0.000 2.600 719 D HA 0.121 4.761 4.640 -0.000 0.000 0.226 719 D C 1.648 178.037 176.300 0.147 0.000 1.119 719 D CA -0.209 53.837 54.000 0.077 0.000 1.051 719 D CB -0.476 40.347 40.800 0.038 0.000 1.106 719 D HN 0.534 nan 8.370 nan 0.000 0.491 720 V N 0.973 121.011 119.914 0.207 0.000 2.867 720 V HA -0.220 3.900 4.120 -0.000 0.000 0.260 720 V C 1.983 178.287 176.094 0.350 0.000 1.099 720 V CA 1.387 63.905 62.300 0.364 0.000 1.122 720 V CB -0.756 31.236 31.823 0.282 0.000 0.708 720 V HN 0.503 nan 8.190 nan 0.000 0.490 721 Q N 0.793 120.717 119.800 0.207 0.000 2.226 721 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 721 Q C 2.218 178.300 176.000 0.136 0.000 0.975 721 Q CA 1.629 57.530 55.803 0.163 0.000 0.866 721 Q CB -0.292 28.509 28.738 0.105 0.000 0.915 721 Q HN 0.771 nan 8.270 nan 0.000 0.440 722 A N -0.307 122.563 122.820 0.084 0.000 2.076 722 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 722 A C 1.285 178.812 177.584 -0.095 0.000 1.160 722 A CA 1.000 53.006 52.037 -0.051 0.000 0.653 722 A CB -0.904 18.001 19.000 -0.159 0.000 0.801 722 A HN 0.618 nan 8.150 nan 0.000 0.455 723 W N -1.671 119.674 121.300 0.074 0.000 2.584 723 W HA 0.052 4.712 4.660 0.000 0.000 0.264 723 W C 2.066 178.621 176.519 0.059 0.000 1.264 723 W CA 0.802 58.196 57.345 0.082 0.000 1.306 723 W CB 0.009 29.540 29.460 0.118 0.000 1.110 723 W HN 0.151 nan 8.180 nan 0.000 0.606 724 I N -1.550 119.167 120.570 0.247 0.000 3.616 724 I HA 0.194 4.364 4.170 -0.000 0.000 0.296 724 I C 1.433 177.605 176.117 0.092 0.000 1.226 724 I CA -0.114 61.282 61.300 0.159 0.000 1.394 724 I CB -0.584 37.509 38.000 0.154 0.000 1.171 724 I HN -0.299 nan 8.210 nan 0.000 0.442 725 R N 0.904 121.447 120.500 0.072 0.000 2.734 725 R HA 0.296 4.636 4.340 -0.000 0.000 0.266 725 R C 1.478 177.793 176.300 0.025 0.000 1.044 725 R CA 0.998 57.122 56.100 0.041 0.000 1.128 725 R CB -0.044 30.272 30.300 0.028 0.000 1.010 725 R HN 0.608 nan 8.270 nan 0.000 0.461 726 G N 1.019 109.830 108.800 0.018 0.000 2.279 726 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.223 726 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.223 726 G C 0.358 175.267 174.900 0.014 0.000 1.015 726 G CA 0.099 45.204 45.100 0.009 0.000 0.621 726 G HN 0.667 nan 8.290 nan 0.000 0.506 727 c N 1.526 120.140 118.600 0.023 0.000 2.553 727 c HA 0.632 5.202 4.570 -0.000 0.000 0.345 727 c C 1.211 175.313 174.090 0.021 0.000 1.369 727 c CA -0.533 55.809 56.329 0.022 0.000 2.447 727 c CB 0.594 43.123 42.510 0.031 0.000 2.358 727 c HN 0.480 nan 8.230 nan 0.000 0.676 728 R N 1.292 121.803 120.500 0.018 0.000 2.825 728 R HA 0.459 4.799 4.340 -0.000 0.000 0.261 728 R C -1.149 175.163 176.300 0.021 0.000 1.341 728 R CA -0.240 55.870 56.100 0.017 0.000 1.353 728 R CB -0.152 30.155 30.300 0.013 0.000 1.191 728 R HN 0.380 nan 8.270 nan 0.000 0.590 729 L N 0.000 121.238 121.223 0.024 0.000 2.949 729 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 729 L CA 0.000 54.856 54.840 0.027 0.000 0.813 729 L CB 0.000 42.081 42.059 0.036 0.000 0.961 729 L HN 0.000 nan 8.230 nan 0.000 0.502