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 1ndg_1_C DATA FIRST_RESID 601 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS AWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS 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 0.000 176.635 176.600 0.058 0.000 0.988 601 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 601 K CB 0.000 32.424 32.500 -0.127 0.000 1.064 602 V N 2.794 122.724 119.914 0.026 0.000 2.328 602 V HA 0.400 4.520 4.120 -0.000 0.000 0.278 602 V C -0.598 175.548 176.094 0.087 0.000 1.021 602 V CA -0.515 61.860 62.300 0.124 0.000 0.838 602 V CB 0.143 32.028 31.823 0.103 0.000 0.999 602 V HN 0.572 nan 8.190 nan 0.000 0.447 603 F N 2.658 122.654 119.950 0.076 0.000 2.418 603 F HA 0.558 5.085 4.527 -0.000 0.000 0.341 603 F C 1.294 177.053 175.800 -0.068 0.000 1.120 603 F CA 0.460 58.449 58.000 -0.019 0.000 1.232 603 F CB 0.848 39.793 39.000 -0.092 0.000 1.175 603 F HN 0.550 nan 8.300 nan 0.000 0.569 604 G N 1.934 110.761 108.800 0.044 0.000 2.507 604 G HA2 0.228 4.188 3.960 -0.000 0.000 0.271 604 G HA3 0.228 4.188 3.960 -0.000 0.000 0.271 604 G C 0.768 175.512 174.900 -0.261 0.000 1.189 604 G CA -0.583 44.494 45.100 -0.037 0.000 0.859 604 G HN 0.778 nan 8.290 nan 0.000 0.542 605 R N 0.194 120.483 120.500 -0.351 0.000 2.097 605 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 605 R C 2.405 178.544 176.300 -0.268 0.000 1.135 605 R CA 2.335 58.111 56.100 -0.540 0.000 0.934 605 R CB -0.753 29.494 30.300 -0.089 0.000 0.846 605 R HN 0.543 nan 8.270 nan 0.000 0.431 606 c N 0.727 119.267 118.600 -0.101 0.000 2.425 606 c HA -0.062 4.508 4.570 -0.000 0.000 0.277 606 c C 2.582 176.654 174.090 -0.029 0.000 1.280 606 c CA 0.985 57.289 56.329 -0.041 0.000 1.744 606 c CB -0.909 41.594 42.510 -0.010 0.000 1.989 606 c HN 0.685 nan 8.230 nan 0.000 0.491 607 E N 0.675 120.868 120.200 -0.012 0.000 2.058 607 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 607 E C 2.044 178.721 176.600 0.128 0.000 0.997 607 E CA 1.299 57.744 56.400 0.075 0.000 0.801 607 E CB -0.245 29.515 29.700 0.101 0.000 0.746 607 E HN 0.506 nan 8.360 nan 0.000 0.450 608 L N 0.841 122.084 121.223 0.034 0.000 2.093 608 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 608 L C 2.284 179.035 176.870 -0.197 0.000 1.085 608 L CA 2.063 56.751 54.840 -0.253 0.000 0.755 608 L CB -0.696 41.060 42.059 -0.505 0.000 0.904 608 L HN 0.220 nan 8.230 nan 0.000 0.435 609 A N -0.313 122.434 122.820 -0.122 0.000 1.883 609 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 609 A C 2.477 180.047 177.584 -0.023 0.000 1.186 609 A CA 2.018 54.026 52.037 -0.049 0.000 0.624 609 A CB -1.254 17.746 19.000 -0.001 0.000 0.822 609 A HN 0.573 nan 8.150 nan 0.000 0.444 610 A N -0.191 122.626 122.820 -0.004 0.000 1.877 610 A HA 0.125 4.445 4.320 -0.000 0.000 0.216 610 A C 2.545 180.146 177.584 0.028 0.000 1.186 610 A CA 2.353 54.402 52.037 0.020 0.000 0.620 610 A CB -1.135 17.885 19.000 0.033 0.000 0.822 610 A HN 1.118 nan 8.150 nan 0.000 0.443 611 A N -0.523 122.310 122.820 0.022 0.000 1.877 611 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 611 A C 2.283 179.869 177.584 0.004 0.000 1.186 611 A CA 1.925 53.984 52.037 0.037 0.000 0.620 611 A CB -0.585 18.398 19.000 -0.028 0.000 0.822 611 A HN 0.538 nan 8.150 nan 0.000 0.443 612 M N -0.885 118.639 119.600 -0.126 0.000 2.213 612 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 612 M C 2.266 178.528 176.300 -0.064 0.000 1.062 612 M CA 1.919 57.126 55.300 -0.154 0.000 1.105 612 M CB -0.321 32.168 32.600 -0.186 0.000 1.385 612 M HN 0.502 nan 8.290 nan 0.000 0.417 613 K N 0.710 121.099 120.400 -0.017 0.000 2.025 613 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 613 K C 2.006 178.611 176.600 0.008 0.000 1.049 613 K CA 1.327 57.616 56.287 0.003 0.000 0.933 613 K CB 0.020 32.532 32.500 0.019 0.000 0.714 613 K HN 0.253 nan 8.250 nan 0.000 0.438 614 R N -0.554 119.968 120.500 0.036 0.000 2.152 614 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 614 R C 1.201 177.465 176.300 -0.059 0.000 1.117 614 R CA 1.219 57.325 56.100 0.009 0.000 0.981 614 R CB -0.238 30.086 30.300 0.040 0.000 0.870 614 R HN 0.343 nan 8.270 nan 0.000 0.451 615 H N -0.792 118.211 119.070 -0.110 0.000 2.592 615 H HA 0.176 4.732 4.556 -0.000 0.000 0.291 615 H C 0.787 176.005 175.328 -0.184 0.000 1.052 615 H CA 0.499 56.458 56.048 -0.149 0.000 1.175 615 H CB 0.240 29.887 29.762 -0.193 0.000 1.378 615 H HN 0.396 nan 8.280 nan 0.000 0.576 616 G N 0.672 109.434 108.800 -0.063 0.000 2.249 616 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.273 616 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.273 616 G C 0.869 175.707 174.900 -0.103 0.000 1.036 616 G CA 0.555 45.620 45.100 -0.059 0.000 0.824 616 G HN 0.512 nan 8.290 nan 0.000 0.504 617 L N -0.581 120.528 121.223 -0.190 0.000 2.477 617 L HA 0.166 4.506 4.340 -0.000 0.000 0.220 617 L C 1.203 178.062 176.870 -0.020 0.000 1.106 617 L CA -0.007 54.622 54.840 -0.352 0.000 0.851 617 L CB 0.126 41.730 42.059 -0.758 0.000 0.994 617 L HN 0.181 nan 8.230 nan 0.000 0.462 618 D N 1.452 121.883 120.400 0.052 0.000 2.346 618 D HA -0.048 4.592 4.640 -0.000 0.000 0.267 618 D C 0.288 176.686 176.300 0.163 0.000 1.320 618 D CA 0.464 54.545 54.000 0.136 0.000 0.951 618 D CB -0.010 40.844 40.800 0.090 0.000 1.079 618 D HN 0.114 nan 8.370 nan 0.000 0.509 619 N N 3.041 121.885 118.700 0.239 0.000 2.926 619 N HA -0.267 4.473 4.740 -0.000 0.000 0.249 619 N C -1.260 174.375 175.510 0.208 0.000 1.100 619 N CA 0.158 53.326 53.050 0.197 0.000 0.777 619 N CB -2.095 36.458 38.487 0.109 0.000 1.112 619 N HN 0.427 nan 8.380 nan 0.000 0.552 620 Y N 2.034 122.446 120.300 0.185 0.000 2.436 620 Y HA 0.338 4.888 4.550 -0.000 0.000 0.336 620 Y C 0.844 176.884 175.900 0.234 0.000 1.049 620 Y CA -0.047 58.140 58.100 0.145 0.000 1.294 620 Y CB 0.475 38.969 38.460 0.057 0.000 1.179 620 Y HN 0.159 nan 8.280 nan 0.000 0.520 621 R N 4.382 124.678 120.500 -0.339 0.000 3.502 621 R HA -0.215 4.125 4.340 -0.000 0.000 0.266 621 R C 0.984 177.232 176.300 -0.086 0.000 1.077 621 R CA 0.989 56.962 56.100 -0.211 0.000 0.718 621 R CB -2.170 28.025 30.300 -0.175 0.000 1.120 621 R HN 1.429 nan 8.270 nan 0.000 0.457 622 G N -1.922 106.834 108.800 -0.073 0.000 2.176 622 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.253 622 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.253 622 G C -0.310 174.469 174.900 -0.203 0.000 0.979 622 G CA 0.403 45.408 45.100 -0.159 0.000 0.641 622 G HN 0.361 nan 8.290 nan 0.000 0.530 623 Y N 2.168 122.553 120.300 0.142 0.000 2.335 623 Y HA 0.559 5.109 4.550 -0.000 0.000 0.339 623 Y C 1.107 177.142 175.900 0.224 0.000 0.987 623 Y CA -0.486 57.694 58.100 0.135 0.000 1.140 623 Y CB 1.460 39.958 38.460 0.064 0.000 1.173 623 Y HN 0.371 nan 8.280 nan 0.000 0.486 624 S N 2.607 118.484 115.700 0.295 0.000 2.579 624 S HA 0.031 4.501 4.470 -0.000 0.000 0.275 624 S C 1.182 175.976 174.600 0.323 0.000 1.345 624 S CA -0.752 57.602 58.200 0.258 0.000 1.031 624 S CB 0.826 64.137 63.200 0.184 0.000 0.892 624 S HN 0.764 nan 8.310 nan 0.000 0.529 625 L N 3.109 124.510 121.223 0.296 0.000 2.021 625 L HA -0.012 4.328 4.340 -0.000 0.000 0.215 625 L C 2.480 179.517 176.870 0.278 0.000 1.074 625 L CA 2.590 57.617 54.840 0.311 0.000 0.760 625 L CB -1.570 40.599 42.059 0.184 0.000 0.889 625 L HN 1.021 nan 8.230 nan 0.000 0.433 626 G N -0.852 108.085 108.800 0.229 0.000 2.469 626 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.220 626 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.220 626 G C 1.492 176.475 174.900 0.138 0.000 1.136 626 G CA 0.984 46.229 45.100 0.241 0.000 0.759 626 G HN 0.527 nan 8.290 nan 0.000 0.562 627 N N 0.289 119.038 118.700 0.081 0.000 2.104 627 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 627 N C 1.982 177.288 175.510 -0.340 0.000 1.024 627 N CA 1.481 54.485 53.050 -0.078 0.000 0.853 627 N CB -0.314 38.014 38.487 -0.264 0.000 1.008 627 N HN 0.635 nan 8.380 nan 0.000 0.424 628 W N 0.969 122.183 121.300 -0.144 0.000 2.418 628 W HA 0.022 4.682 4.660 -0.000 0.000 0.292 628 W C 2.337 178.714 176.519 -0.238 0.000 1.213 628 W CA -0.095 57.085 57.345 -0.275 0.000 1.283 628 W CB -0.709 28.594 29.460 -0.261 0.000 1.119 628 W HN -0.199 nan 8.180 nan 0.000 0.542 629 V N -0.300 119.638 119.914 0.040 0.000 2.358 629 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 629 V C 2.202 178.130 176.094 -0.276 0.000 1.047 629 V CA 1.745 64.040 62.300 -0.009 0.000 1.035 629 V CB -1.235 30.653 31.823 0.108 0.000 0.658 629 V HN 0.420 nan 8.190 nan 0.000 0.452 630 c N 0.502 118.740 118.600 -0.604 0.000 2.432 630 c HA -0.113 4.457 4.570 -0.000 0.000 0.277 630 c C 3.111 176.935 174.090 -0.442 0.000 1.249 630 c CA 0.957 56.615 56.329 -1.119 0.000 1.725 630 c CB -1.203 40.812 42.510 -0.826 0.000 2.028 630 c HN 0.582 nan 8.230 nan 0.000 0.477 631 A N 0.336 123.020 122.820 -0.228 0.000 1.902 631 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 631 A C 2.474 179.941 177.584 -0.195 0.000 1.181 631 A CA 2.335 54.273 52.037 -0.165 0.000 0.623 631 A CB -1.174 17.580 19.000 -0.409 0.000 0.818 631 A HN 0.862 nan 8.150 nan 0.000 0.443 632 A N -0.219 122.484 122.820 -0.197 0.000 1.902 632 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 632 A C 2.179 179.591 177.584 -0.287 0.000 1.181 632 A CA 2.007 53.971 52.037 -0.122 0.000 0.623 632 A CB -0.435 18.595 19.000 0.049 0.000 0.818 632 A HN 0.416 nan 8.150 nan 0.000 0.443 633 K N -0.555 119.525 120.400 -0.533 0.000 2.009 633 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 633 K C 1.607 177.751 176.600 -0.760 0.000 1.049 633 K CA 1.874 57.489 56.287 -1.119 0.000 0.929 633 K CB -0.554 31.226 32.500 -1.199 0.000 0.714 633 K HN 0.404 nan 8.250 nan 0.000 0.440 634 F N 1.740 121.479 119.950 -0.352 0.000 2.325 634 F HA -0.003 4.524 4.527 -0.000 0.000 0.299 634 F C 2.448 178.168 175.800 -0.134 0.000 1.090 634 F CA 0.746 58.627 58.000 -0.197 0.000 1.392 634 F CB -0.027 38.884 39.000 -0.148 0.000 1.053 634 F HN 0.103 nan 8.300 nan 0.000 0.521 635 E N -0.431 119.776 120.200 0.013 0.000 2.112 635 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 635 E C 1.728 178.322 176.600 -0.009 0.000 0.979 635 E CA 1.541 57.962 56.400 0.035 0.000 0.814 635 E CB -0.180 29.545 29.700 0.042 0.000 0.762 635 E HN 0.413 nan 8.360 nan 0.000 0.460 636 S N -1.058 114.589 115.700 -0.088 0.000 2.874 636 S HA 0.109 4.579 4.470 -0.000 0.000 0.257 636 S C 0.176 174.687 174.600 -0.148 0.000 0.975 636 S CA -0.416 57.740 58.200 -0.074 0.000 1.326 636 S CB 0.036 63.229 63.200 -0.011 0.000 1.215 636 S HN 0.053 nan 8.310 nan 0.000 0.679 637 N N 1.571 120.060 118.700 -0.352 0.000 2.735 637 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 637 N C -0.699 174.588 175.510 -0.373 0.000 1.083 637 N CA 1.114 53.844 53.050 -0.534 0.000 0.703 637 N CB -1.833 36.506 38.487 -0.247 0.000 1.005 637 N HN 0.671 nan 8.380 nan 0.000 0.550 638 F N -3.011 116.926 119.950 -0.021 0.000 3.057 638 F HA -0.243 4.284 4.527 0.000 0.000 0.287 638 F C 0.721 176.583 175.800 0.103 0.000 0.834 638 F CA 0.446 58.462 58.000 0.027 0.000 1.147 638 F CB -2.262 36.788 39.000 0.083 0.000 1.245 638 F HN 0.232 nan 8.300 nan 0.000 0.509 639 N N 0.931 119.736 118.700 0.175 0.000 2.439 639 N HA 0.310 5.050 4.740 -0.000 0.000 0.249 639 N C 1.148 176.744 175.510 0.142 0.000 1.003 639 N CA 0.481 53.623 53.050 0.154 0.000 0.942 639 N CB 1.104 39.641 38.487 0.083 0.000 1.115 639 N HN 0.224 nan 8.380 nan 0.000 0.505 640 T N 0.793 115.457 114.554 0.184 0.000 2.929 640 T HA -0.141 4.209 4.350 -0.000 0.000 0.271 640 T C 0.904 175.678 174.700 0.123 0.000 1.085 640 T CA 1.226 63.419 62.100 0.154 0.000 1.125 640 T CB -0.112 68.872 68.868 0.193 0.000 0.874 640 T HN 0.593 nan 8.240 nan 0.000 0.494 641 Q N 0.774 120.638 119.800 0.107 0.000 2.280 641 Q HA 0.497 4.837 4.340 -0.000 0.000 0.201 641 Q C 0.694 176.742 176.000 0.080 0.000 0.890 641 Q CA -0.287 55.574 55.803 0.096 0.000 0.947 641 Q CB 0.300 29.084 28.738 0.077 0.000 1.081 641 Q HN 0.679 nan 8.270 nan 0.000 0.502 642 A N 1.847 124.708 122.820 0.069 0.000 2.511 642 A HA 0.281 4.601 4.320 -0.000 0.000 0.242 642 A C 0.435 178.024 177.584 0.009 0.000 1.069 642 A CA 0.324 52.383 52.037 0.037 0.000 0.763 642 A CB 0.115 19.135 19.000 0.032 0.000 1.001 642 A HN 0.234 nan 8.150 nan 0.000 0.498 643 T N -0.135 114.393 114.554 -0.045 0.000 2.909 643 T HA 0.624 4.974 4.350 -0.000 0.000 0.299 643 T C -0.911 173.708 174.700 -0.136 0.000 1.073 643 T CA -0.876 61.124 62.100 -0.166 0.000 0.999 643 T CB 1.557 70.294 68.868 -0.219 0.000 1.098 643 T HN 0.691 nan 8.240 nan 0.000 0.477 644 N N 0.607 119.200 118.700 -0.178 0.000 2.430 644 N HA 0.360 5.099 4.740 -0.000 0.000 0.290 644 N C -0.958 174.486 175.510 -0.109 0.000 1.063 644 N CA -0.690 52.301 53.050 -0.098 0.000 0.883 644 N CB 2.012 40.473 38.487 -0.042 0.000 1.465 644 N HN 0.765 nan 8.380 nan 0.000 0.493 645 R N 2.966 123.422 120.500 -0.074 0.000 2.308 645 R HA 0.373 4.713 4.340 -0.000 0.000 0.305 645 R C -0.739 175.551 176.300 -0.017 0.000 1.053 645 R CA -0.394 55.676 56.100 -0.050 0.000 0.957 645 R CB 0.340 30.619 30.300 -0.034 0.000 1.022 645 R HN 0.602 nan 8.270 nan 0.000 0.461 646 N N 1.512 120.211 118.700 -0.001 0.000 2.443 646 N HA 0.139 4.879 4.740 -0.000 0.000 0.293 646 N C 0.291 175.811 175.510 0.016 0.000 1.159 646 N CA -0.506 52.554 53.050 0.017 0.000 0.904 646 N CB 1.828 40.337 38.487 0.038 0.000 1.214 646 N HN 0.519 nan 8.380 nan 0.000 0.513 647 T N -0.182 114.383 114.554 0.019 0.000 2.881 647 T HA -0.150 4.200 4.350 -0.000 0.000 0.270 647 T C 0.749 175.458 174.700 0.014 0.000 1.068 647 T CA 1.279 63.389 62.100 0.015 0.000 1.131 647 T CB -0.263 68.615 68.868 0.017 0.000 0.871 647 T HN 0.618 nan 8.240 nan 0.000 0.479 648 D N 0.217 120.629 120.400 0.020 0.000 2.325 648 D HA 0.235 4.875 4.640 -0.000 0.000 0.234 648 D C 1.431 177.732 176.300 0.002 0.000 1.122 648 D CA 0.509 54.516 54.000 0.012 0.000 0.850 648 D CB -0.746 40.066 40.800 0.020 0.000 0.921 648 D HN 0.386 nan 8.370 nan 0.000 0.513 649 G N 0.069 108.873 108.800 0.008 0.000 2.179 649 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 649 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 649 G C 0.444 175.355 174.900 0.019 0.000 0.977 649 G CA 0.543 45.647 45.100 0.007 0.000 0.641 649 G HN 0.852 nan 8.290 nan 0.000 0.533 650 S N -0.601 115.114 115.700 0.026 0.000 2.672 650 S HA 0.812 5.281 4.470 -0.000 0.000 0.276 650 S C -0.095 174.540 174.600 0.058 0.000 1.207 650 S CA 0.526 58.759 58.200 0.055 0.000 1.002 650 S CB 2.335 65.573 63.200 0.062 0.000 0.998 650 S HN 0.673 nan 8.310 nan 0.000 0.542 651 T N 1.477 116.088 114.554 0.096 0.000 2.900 651 T HA 0.475 4.825 4.350 -0.000 0.000 0.295 651 T C -1.643 173.028 174.700 -0.049 0.000 1.044 651 T CA -0.756 61.311 62.100 -0.055 0.000 0.995 651 T CB 1.435 70.170 68.868 -0.222 0.000 1.072 651 T HN 0.647 nan 8.240 nan 0.000 0.473 652 D N 1.478 121.781 120.400 -0.163 0.000 2.177 652 D HA 0.448 5.088 4.640 -0.000 0.000 0.247 652 D C -0.878 175.306 176.300 -0.193 0.000 1.063 652 D CA -0.003 53.989 54.000 -0.013 0.000 0.867 652 D CB 1.148 41.971 40.800 0.038 0.000 1.168 652 D HN 0.398 nan 8.370 nan 0.000 0.445 653 Y N 0.037 120.402 120.300 0.108 0.000 2.499 653 Y HA 0.524 5.074 4.550 -0.000 0.000 0.347 653 Y C 1.104 177.056 175.900 0.088 0.000 0.987 653 Y CA -0.504 57.650 58.100 0.089 0.000 1.044 653 Y CB 2.142 40.652 38.460 0.083 0.000 1.245 653 Y HN 0.638 nan 8.280 nan 0.000 0.461 654 G N 1.366 110.305 108.800 0.231 0.000 2.782 654 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.228 654 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.228 654 G C 0.546 175.509 174.900 0.105 0.000 1.372 654 G CA -0.101 45.091 45.100 0.153 0.000 0.862 654 G HN 0.931 nan 8.290 nan 0.000 0.547 655 I N -0.431 120.181 120.570 0.071 0.000 2.530 655 I HA 0.006 4.176 4.170 -0.000 0.000 0.257 655 I C 1.835 177.960 176.117 0.014 0.000 1.179 655 I CA 1.387 62.709 61.300 0.036 0.000 1.440 655 I CB -0.139 37.855 38.000 -0.011 0.000 1.087 655 I HN 0.370 nan 8.210 nan 0.000 0.440 656 L N 0.457 121.712 121.223 0.052 0.000 3.014 656 L HA 0.197 4.537 4.340 -0.000 0.000 0.263 656 L C 0.011 177.056 176.870 0.292 0.000 1.207 656 L CA -0.224 54.669 54.840 0.087 0.000 1.017 656 L CB 0.249 42.333 42.059 0.042 0.000 1.360 656 L HN 0.162 nan 8.230 nan 0.000 0.560 657 Q N 1.312 121.236 119.800 0.206 0.000 2.426 657 Q HA -0.189 4.151 4.340 -0.000 0.000 0.359 657 Q C -0.194 175.954 176.000 0.247 0.000 1.381 657 Q CA 1.072 56.999 55.803 0.206 0.000 1.060 657 Q CB -1.519 27.322 28.738 0.172 0.000 1.253 657 Q HN 0.514 nan 8.270 nan 0.000 0.363 658 I N 1.190 121.917 120.570 0.261 0.000 2.416 658 I HA 0.078 4.248 4.170 -0.000 0.000 0.288 658 I C 1.272 177.601 176.117 0.354 0.000 1.051 658 I CA -0.184 61.264 61.300 0.246 0.000 1.375 658 I CB 0.644 38.761 38.000 0.195 0.000 1.407 658 I HN 0.179 nan 8.210 nan 0.000 0.516 659 N N 3.953 122.903 118.700 0.416 0.000 2.518 659 N HA -0.023 4.717 4.740 -0.000 0.000 0.266 659 N C 0.962 176.713 175.510 0.402 0.000 1.196 659 N CA 0.104 53.401 53.050 0.413 0.000 0.947 659 N CB 1.213 39.947 38.487 0.412 0.000 1.098 659 N HN 0.705 nan 8.380 nan 0.000 0.450 660 S N 2.091 117.983 115.700 0.320 0.000 2.562 660 S HA 0.050 4.520 4.470 -0.000 0.000 0.221 660 S C 1.566 176.198 174.600 0.053 0.000 0.975 660 S CA 0.368 58.695 58.200 0.212 0.000 0.918 660 S CB 0.127 63.490 63.200 0.273 0.000 0.772 660 S HN 0.598 nan 8.310 nan 0.000 0.531 661 A N 0.654 123.478 122.820 0.006 0.000 1.935 661 A HA 0.259 4.579 4.320 -0.000 0.000 0.214 661 A C 1.634 178.894 177.584 -0.540 0.000 1.178 661 A CA 0.619 52.486 52.037 -0.283 0.000 0.640 661 A CB -0.682 18.112 19.000 -0.344 0.000 0.825 661 A HN 0.738 nan 8.150 nan 0.000 0.447 662 W N -2.915 118.219 121.300 -0.277 0.000 2.777 662 W HA 0.241 4.901 4.660 -0.000 0.000 0.260 662 W C 1.834 177.917 176.519 -0.726 0.000 1.194 662 W CA -0.337 56.631 57.345 -0.629 0.000 1.447 662 W CB -0.384 28.451 29.460 -1.041 0.000 1.009 662 W HN 0.402 nan 8.180 nan 0.000 0.613 663 W N 0.030 121.457 121.300 0.212 0.000 2.640 663 W HA 0.223 4.883 4.660 0.000 0.000 0.271 663 W C 0.874 177.432 176.519 0.065 0.000 1.218 663 W CA 0.321 57.738 57.345 0.121 0.000 1.382 663 W CB -0.439 29.082 29.460 0.102 0.000 1.067 663 W HN -0.305 nan 8.180 nan 0.000 0.590 664 c N -0.463 118.272 118.600 0.226 0.000 3.080 664 c HA 0.707 5.277 4.570 -0.000 0.000 0.307 664 c C -0.613 173.489 174.090 0.020 0.000 1.311 664 c CA -1.328 55.060 56.329 0.099 0.000 1.533 664 c CB 0.991 43.536 42.510 0.058 0.000 1.970 664 c HN 0.199 nan 8.230 nan 0.000 0.467 665 N N 0.517 119.201 118.700 -0.025 0.000 2.392 665 N HA 0.485 5.225 4.740 -0.000 0.000 0.283 665 N C -0.060 175.402 175.510 -0.079 0.000 1.003 665 N CA -0.177 52.847 53.050 -0.043 0.000 0.892 665 N CB 1.196 39.661 38.487 -0.036 0.000 1.193 665 N HN 0.839 nan 8.380 nan 0.000 0.487 666 D N 2.231 122.593 120.400 -0.063 0.000 2.431 666 D HA 0.203 4.843 4.640 -0.000 0.000 0.213 666 D C 1.085 177.372 176.300 -0.022 0.000 1.130 666 D CA 0.099 54.056 54.000 -0.071 0.000 0.834 666 D CB -0.344 40.439 40.800 -0.027 0.000 0.985 666 D HN 0.742 nan 8.370 nan 0.000 0.504 667 G N 1.999 110.785 108.800 -0.023 0.000 2.189 667 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.267 667 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.267 667 G C 0.772 175.668 174.900 -0.006 0.000 0.975 667 G CA 0.492 45.582 45.100 -0.016 0.000 0.644 667 G HN 0.642 nan 8.290 nan 0.000 0.537 668 R N -1.034 119.469 120.500 0.004 0.000 2.548 668 R HA 0.324 4.664 4.340 -0.000 0.000 0.449 668 R C -0.588 175.717 176.300 0.008 0.000 0.928 668 R CA -0.035 56.069 56.100 0.008 0.000 1.107 668 R CB -0.122 30.192 30.300 0.023 0.000 1.557 668 R HN 0.170 nan 8.270 nan 0.000 0.584 669 T N 3.213 117.764 114.554 -0.006 0.000 2.770 669 T HA 0.379 4.729 4.350 -0.000 0.000 0.283 669 T C -2.605 172.058 174.700 -0.061 0.000 0.988 669 T CA -1.568 60.520 62.100 -0.020 0.000 0.957 669 T CB 2.031 70.893 68.868 -0.009 0.000 0.930 669 T HN -0.006 nan 8.240 nan 0.000 0.443 670 P HA 0.236 nan 4.420 nan 0.000 0.263 670 P C 0.885 178.099 177.300 -0.144 0.000 1.195 670 P CA 0.603 63.651 63.100 -0.087 0.000 0.762 670 P CB 0.214 31.872 31.700 -0.070 0.000 0.799 671 G N 2.291 111.001 108.800 -0.149 0.000 2.295 671 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.287 671 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.287 671 G C 0.366 175.093 174.900 -0.288 0.000 1.055 671 G CA 0.176 45.150 45.100 -0.211 0.000 0.922 671 G HN 0.714 nan 8.290 nan 0.000 0.503 672 S N -1.146 114.425 115.700 -0.215 0.000 2.531 672 S HA 0.452 4.922 4.470 -0.000 0.000 0.279 672 S C 1.649 176.120 174.600 -0.215 0.000 1.305 672 S CA -0.086 57.980 58.200 -0.223 0.000 1.058 672 S CB 0.616 63.738 63.200 -0.129 0.000 0.899 672 S HN 0.496 nan 8.310 nan 0.000 0.493 673 R N 2.717 123.061 120.500 -0.260 0.000 2.265 673 R HA 0.147 4.487 4.340 -0.000 0.000 0.194 673 R C 0.343 176.578 176.300 -0.108 0.000 0.931 673 R CA 0.138 56.123 56.100 -0.191 0.000 1.032 673 R CB -0.163 30.001 30.300 -0.227 0.000 0.980 673 R HN 0.797 nan 8.270 nan 0.000 0.497 674 N N 1.280 119.927 118.700 -0.087 0.000 2.699 674 N HA -0.190 4.550 4.740 -0.000 0.000 0.256 674 N C 0.405 175.932 175.510 0.027 0.000 0.993 674 N CA 0.099 53.142 53.050 -0.011 0.000 0.759 674 N CB -0.662 37.818 38.487 -0.013 0.000 0.906 674 N HN 0.089 nan 8.380 nan 0.000 0.541 675 L N -0.638 120.598 121.223 0.022 0.000 2.127 675 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 675 L C 2.212 179.209 176.870 0.212 0.000 1.089 675 L CA 1.396 56.290 54.840 0.089 0.000 0.757 675 L CB -0.893 41.161 42.059 -0.008 0.000 0.899 675 L HN 0.665 nan 8.230 nan 0.000 0.434 676 c N -0.109 118.654 118.600 0.271 0.000 2.626 676 c HA 0.133 4.703 4.570 -0.000 0.000 0.266 676 c C 0.962 175.123 174.090 0.118 0.000 1.317 676 c CA -0.625 55.834 56.329 0.217 0.000 1.716 676 c CB -1.545 41.106 42.510 0.235 0.000 1.819 676 c HN 0.634 nan 8.230 nan 0.000 0.578 677 N N 1.603 120.358 118.700 0.090 0.000 2.714 677 N HA -0.191 4.549 4.740 -0.000 0.000 0.253 677 N C -0.578 174.955 175.510 0.039 0.000 1.024 677 N CA 1.582 54.662 53.050 0.051 0.000 0.726 677 N CB -1.401 37.114 38.487 0.045 0.000 0.908 677 N HN 0.782 nan 8.380 nan 0.000 0.542 678 I N -4.850 115.743 120.570 0.037 0.000 3.006 678 I HA 0.659 4.829 4.170 -0.000 0.000 0.306 678 I C -2.991 173.122 176.117 -0.007 0.000 1.250 678 I CA -2.480 58.830 61.300 0.017 0.000 0.996 678 I CB 2.768 40.783 38.000 0.025 0.000 1.261 678 I HN -0.323 nan 8.210 nan 0.000 0.442 679 P HA 0.280 nan 4.420 nan 0.000 0.279 679 P C 0.253 177.485 177.300 -0.114 0.000 1.239 679 P CA -0.409 62.652 63.100 -0.065 0.000 0.789 679 P CB 1.023 32.691 31.700 -0.054 0.000 0.933 680 c N 0.974 119.442 118.600 -0.220 0.000 2.410 680 c HA -0.136 4.434 4.570 -0.000 0.000 0.281 680 c C 2.654 176.518 174.090 -0.376 0.000 1.318 680 c CA 1.782 57.858 56.329 -0.421 0.000 1.776 680 c CB -1.810 40.111 42.510 -0.982 0.000 1.942 680 c HN 0.681 nan 8.230 nan 0.000 0.508 681 S N 1.879 117.433 115.700 -0.244 0.000 2.419 681 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 681 S C 1.933 176.505 174.600 -0.047 0.000 1.016 681 S CA 1.293 59.425 58.200 -0.114 0.000 0.974 681 S CB -0.501 62.662 63.200 -0.062 0.000 0.786 681 S HN 0.655 nan 8.310 nan 0.000 0.492 682 A N 1.773 124.564 122.820 -0.047 0.000 2.019 682 A HA 0.205 4.525 4.320 -0.000 0.000 0.219 682 A C 2.105 179.693 177.584 0.006 0.000 1.164 682 A CA 1.043 53.073 52.037 -0.012 0.000 0.644 682 A CB -0.726 18.268 19.000 -0.010 0.000 0.805 682 A HN 0.588 nan 8.150 nan 0.000 0.449 683 L N -0.899 120.326 121.223 0.003 0.000 2.599 683 L HA 0.107 4.447 4.340 -0.000 0.000 0.230 683 L C 1.331 178.255 176.870 0.091 0.000 1.141 683 L CA 0.167 55.037 54.840 0.050 0.000 0.877 683 L CB -0.158 41.950 42.059 0.083 0.000 1.009 683 L HN 0.339 nan 8.230 nan 0.000 0.447 684 L N -1.596 119.676 121.223 0.082 0.000 2.693 684 L HA 0.159 4.499 4.340 -0.000 0.000 0.235 684 L C 1.286 178.207 176.870 0.085 0.000 1.127 684 L CA -0.141 54.765 54.840 0.110 0.000 0.914 684 L CB 0.402 42.540 42.059 0.132 0.000 1.193 684 L HN 0.083 nan 8.230 nan 0.000 0.502 685 S N -0.039 115.700 115.700 0.065 0.000 2.584 685 S HA -0.005 4.465 4.470 -0.000 0.000 0.270 685 S C 1.520 176.173 174.600 0.087 0.000 1.346 685 S CA 0.187 58.424 58.200 0.061 0.000 1.018 685 S CB 1.123 64.351 63.200 0.046 0.000 0.899 685 S HN 0.381 nan 8.310 nan 0.000 0.542 686 S N 1.632 117.381 115.700 0.081 0.000 2.481 686 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 686 S C 0.422 175.114 174.600 0.154 0.000 0.996 686 S CA 0.251 58.514 58.200 0.106 0.000 0.942 686 S CB -0.250 62.968 63.200 0.030 0.000 0.768 686 S HN 0.777 nan 8.310 nan 0.000 0.520 687 D N 2.181 122.642 120.400 0.102 0.000 2.316 687 D HA 0.168 4.808 4.640 -0.000 0.000 0.245 687 D C 1.087 177.414 176.300 0.044 0.000 1.171 687 D CA -0.570 53.486 54.000 0.093 0.000 0.856 687 D CB 0.886 41.730 40.800 0.073 0.000 1.090 687 D HN 0.476 nan 8.370 nan 0.000 0.476 688 I N 1.043 121.587 120.570 -0.044 0.000 3.564 688 I HA -0.038 4.132 4.170 -0.000 0.000 0.294 688 I C 1.291 177.288 176.117 -0.201 0.000 1.289 688 I CA -0.181 61.004 61.300 -0.192 0.000 1.325 688 I CB -0.232 37.513 38.000 -0.426 0.000 1.039 688 I HN 0.091 nan 8.210 nan 0.000 0.474 689 T N 2.136 116.669 114.554 -0.035 0.000 2.597 689 T HA -0.289 4.061 4.350 -0.000 0.000 0.267 689 T C 2.132 176.839 174.700 0.012 0.000 1.053 689 T CA 2.454 64.612 62.100 0.096 0.000 1.165 689 T CB -0.355 68.590 68.868 0.129 0.000 0.863 689 T HN 0.667 nan 8.240 nan 0.000 0.427 690 A N 0.895 123.715 122.820 -0.001 0.000 1.933 690 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 690 A C 2.639 180.207 177.584 -0.028 0.000 1.175 690 A CA 2.005 54.038 52.037 -0.007 0.000 0.628 690 A CB -0.854 18.149 19.000 0.005 0.000 0.814 690 A HN 0.440 nan 8.150 nan 0.000 0.444 691 S N -0.552 115.121 115.700 -0.045 0.000 2.382 691 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 691 S C 1.901 176.431 174.600 -0.117 0.000 1.027 691 S CA 1.422 59.590 58.200 -0.053 0.000 0.991 691 S CB -0.365 62.799 63.200 -0.060 0.000 0.823 691 S HN 0.359 nan 8.310 nan 0.000 0.469 692 V N 2.575 122.379 119.914 -0.182 0.000 2.307 692 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 692 V C 1.896 177.836 176.094 -0.257 0.000 1.045 692 V CA 1.659 63.790 62.300 -0.281 0.000 1.024 692 V CB -0.959 30.700 31.823 -0.274 0.000 0.651 692 V HN 0.510 nan 8.190 nan 0.000 0.449 693 N N -0.667 117.944 118.700 -0.149 0.000 2.061 693 N HA -0.261 4.479 4.740 -0.000 0.000 0.193 693 N C 1.938 177.385 175.510 -0.105 0.000 1.030 693 N CA 1.714 54.691 53.050 -0.121 0.000 0.856 693 N CB -0.321 38.136 38.487 -0.050 0.000 1.023 693 N HN 0.513 nan 8.380 nan 0.000 0.424 694 c N 0.899 119.458 118.600 -0.068 0.000 2.446 694 c HA 0.090 4.660 4.570 -0.000 0.000 0.277 694 c C 2.930 176.959 174.090 -0.103 0.000 1.275 694 c CA 0.823 57.126 56.329 -0.044 0.000 1.727 694 c CB -1.180 41.334 42.510 0.006 0.000 2.010 694 c HN 0.474 nan 8.230 nan 0.000 0.486 695 A N 0.310 123.085 122.820 -0.075 0.000 1.940 695 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 695 A C 2.197 179.783 177.584 0.003 0.000 1.176 695 A CA 1.925 54.008 52.037 0.075 0.000 0.631 695 A CB -0.576 18.390 19.000 -0.057 0.000 0.814 695 A HN 0.766 nan 8.150 nan 0.000 0.446 696 K N -0.562 119.689 120.400 -0.249 0.000 2.057 696 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 696 K C 2.204 178.822 176.600 0.029 0.000 1.049 696 K CA 1.605 57.704 56.287 -0.314 0.000 0.931 696 K CB -0.128 31.957 32.500 -0.692 0.000 0.714 696 K HN 0.508 nan 8.250 nan 0.000 0.440 697 K N 1.230 121.625 120.400 -0.009 0.000 2.097 697 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 697 K C 1.988 178.587 176.600 -0.001 0.000 1.050 697 K CA 0.954 57.277 56.287 0.060 0.000 0.938 697 K CB 0.023 32.577 32.500 0.089 0.000 0.718 697 K HN 0.035 nan 8.250 nan 0.000 0.442 698 I N 0.294 120.709 120.570 -0.258 0.000 2.142 698 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 698 I C 2.239 178.254 176.117 -0.170 0.000 1.078 698 I CA 0.942 61.889 61.300 -0.588 0.000 1.343 698 I CB -0.229 37.107 38.000 -1.107 0.000 1.046 698 I HN 0.050 nan 8.210 nan 0.000 0.405 699 V N -0.008 119.948 119.914 0.069 0.000 2.867 699 V HA -0.214 3.906 4.120 -0.000 0.000 0.260 699 V C 2.182 178.404 176.094 0.213 0.000 1.099 699 V CA 1.969 64.394 62.300 0.208 0.000 1.122 699 V CB -0.140 31.957 31.823 0.456 0.000 0.708 699 V HN 0.367 nan 8.190 nan 0.000 0.490 700 S N -0.482 115.341 115.700 0.204 0.000 2.607 700 S HA 0.004 4.474 4.470 -0.000 0.000 0.224 700 S C 0.619 175.294 174.600 0.126 0.000 0.969 700 S CA 0.251 58.557 58.200 0.176 0.000 0.927 700 S CB -0.268 63.044 63.200 0.187 0.000 0.772 700 S HN 0.812 nan 8.310 nan 0.000 0.533 701 D N 0.309 120.777 120.400 0.114 0.000 2.344 701 D HA 0.376 5.016 4.640 -0.000 0.000 0.244 701 D C 1.486 177.830 176.300 0.074 0.000 1.134 701 D CA 0.215 54.278 54.000 0.105 0.000 0.930 701 D CB 0.695 41.575 40.800 0.134 0.000 1.175 701 D HN 0.035 nan 8.370 nan 0.000 0.437 702 G N 1.466 110.300 108.800 0.057 0.000 2.537 702 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 702 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 702 G C 0.757 175.683 174.900 0.044 0.000 1.111 702 G CA 1.085 46.212 45.100 0.045 0.000 0.748 702 G HN 0.708 nan 8.290 nan 0.000 0.564 703 N N -0.514 118.208 118.700 0.036 0.000 2.238 703 N HA 0.367 5.107 4.740 -0.000 0.000 0.222 703 N C 1.270 176.807 175.510 0.045 0.000 1.133 703 N CA 0.373 53.444 53.050 0.035 0.000 0.854 703 N CB 0.251 38.739 38.487 0.002 0.000 1.041 703 N HN 0.333 nan 8.380 nan 0.000 0.510 704 G N 1.717 110.564 108.800 0.079 0.000 2.582 704 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.300 704 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.300 704 G C 0.703 175.522 174.900 -0.135 0.000 1.300 704 G CA 0.621 45.783 45.100 0.103 0.000 0.959 704 G HN 0.316 nan 8.290 nan 0.000 0.548 705 M N 1.500 120.761 119.600 -0.565 0.000 2.686 705 M HA 0.035 4.515 4.480 -0.000 0.000 0.246 705 M C 1.856 177.955 176.300 -0.334 0.000 1.096 705 M CA 0.360 55.163 55.300 -0.828 0.000 1.076 705 M CB -0.330 30.844 32.600 -2.377 0.000 1.504 705 M HN 0.434 nan 8.290 nan 0.000 0.524 706 N N 0.870 119.537 118.700 -0.054 0.000 2.573 706 N HA -0.032 4.708 4.740 -0.000 0.000 0.187 706 N C 1.598 177.141 175.510 0.054 0.000 1.107 706 N CA 0.786 53.951 53.050 0.192 0.000 0.918 706 N CB 0.083 38.671 38.487 0.168 0.000 0.966 706 N HN 0.367 nan 8.380 nan 0.000 0.448 707 A N 0.152 122.895 122.820 -0.128 0.000 2.019 707 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 707 A C 0.676 178.029 177.584 -0.386 0.000 1.164 707 A CA 0.508 52.329 52.037 -0.360 0.000 0.644 707 A CB -0.188 18.371 19.000 -0.736 0.000 0.805 707 A HN 0.278 nan 8.150 nan 0.000 0.449 708 W N 0.485 121.754 121.300 -0.052 0.000 2.311 708 W HA 0.380 5.040 4.660 0.000 0.000 0.317 708 W C 0.686 177.252 176.519 0.078 0.000 1.065 708 W CA -0.896 56.450 57.345 0.001 0.000 1.364 708 W CB 0.893 30.331 29.460 -0.036 0.000 1.233 708 W HN 0.003 nan 8.180 nan 0.000 0.409 709 V N 3.825 123.852 119.914 0.189 0.000 2.282 709 V HA -0.368 3.752 4.120 -0.000 0.000 0.249 709 V C 2.373 178.532 176.094 0.109 0.000 1.057 709 V CA 2.757 65.130 62.300 0.121 0.000 1.032 709 V CB -1.171 30.691 31.823 0.065 0.000 0.645 709 V HN 0.691 nan 8.190 nan 0.000 0.447 710 A N -0.939 121.963 122.820 0.136 0.000 1.940 710 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 710 A C 1.964 179.547 177.584 -0.002 0.000 1.176 710 A CA 2.169 54.237 52.037 0.053 0.000 0.631 710 A CB -0.939 18.133 19.000 0.120 0.000 0.814 710 A HN 0.779 nan 8.150 nan 0.000 0.446 711 W N 0.454 121.724 121.300 -0.049 0.000 2.381 711 W HA -0.126 4.534 4.660 -0.000 0.000 0.301 711 W C 2.379 178.829 176.519 -0.115 0.000 1.205 711 W CA 1.775 59.045 57.345 -0.125 0.000 1.285 711 W CB -0.168 29.202 29.460 -0.150 0.000 1.133 711 W HN 0.285 nan 8.180 nan 0.000 0.521 712 R N 0.390 120.907 120.500 0.028 0.000 2.081 712 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 712 R C 1.588 177.719 176.300 -0.280 0.000 1.131 712 R CA 2.070 58.073 56.100 -0.160 0.000 0.960 712 R CB -0.792 29.557 30.300 0.081 0.000 0.856 712 R HN 0.366 nan 8.270 nan 0.000 0.436 713 N N -0.851 117.722 118.700 -0.211 0.000 2.424 713 N HA 0.004 4.744 4.740 -0.000 0.000 0.178 713 N C 0.913 176.217 175.510 -0.342 0.000 1.060 713 N CA 0.164 53.077 53.050 -0.229 0.000 0.901 713 N CB 0.400 38.793 38.487 -0.156 0.000 0.979 713 N HN 0.061 nan 8.380 nan 0.000 0.451 714 R N -1.028 119.181 120.500 -0.484 0.000 2.556 714 R HA 0.294 4.634 4.340 -0.000 0.000 0.276 714 R C 0.718 176.701 176.300 -0.528 0.000 0.931 714 R CA 0.188 55.889 56.100 -0.666 0.000 1.061 714 R CB -0.073 29.377 30.300 -1.417 0.000 1.432 714 R HN 0.207 nan 8.270 nan 0.000 0.547 715 c N 0.431 118.685 118.600 -0.576 0.000 2.735 715 c HA 0.286 4.856 4.570 -0.000 0.000 0.444 715 c C 1.166 174.832 174.090 -0.706 0.000 1.331 715 c CA -0.578 55.443 56.329 -0.513 0.000 2.225 715 c CB 0.515 42.732 42.510 -0.489 0.000 2.917 715 c HN 0.220 nan 8.230 nan 0.000 0.567 716 K N 1.455 121.115 120.400 -1.234 0.000 2.511 716 K HA 0.290 4.610 4.320 -0.000 0.000 0.280 716 K C 1.166 177.501 176.600 -0.442 0.000 1.008 716 K CA 1.319 56.949 56.287 -1.094 0.000 1.050 716 K CB -0.127 31.675 32.500 -1.164 0.000 0.889 716 K HN 0.630 nan 8.250 nan 0.000 0.484 717 G N 2.532 111.195 108.800 -0.229 0.000 2.168 717 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 717 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 717 G C 0.102 174.960 174.900 -0.071 0.000 0.997 717 G CA 0.871 45.908 45.100 -0.105 0.000 0.708 717 G HN 0.865 nan 8.290 nan 0.000 0.520 718 T N -3.219 111.296 114.554 -0.064 0.000 2.949 718 T HA 0.559 4.909 4.350 -0.000 0.000 0.287 718 T C -0.033 174.702 174.700 0.058 0.000 1.034 718 T CA 0.121 62.219 62.100 -0.003 0.000 1.018 718 T CB 2.097 70.973 68.868 0.013 0.000 1.135 718 T HN 0.058 nan 8.240 nan 0.000 0.532 719 D N 1.248 121.690 120.400 0.071 0.000 2.767 719 D HA 0.106 4.746 4.640 -0.000 0.000 0.231 719 D C 1.735 178.128 176.300 0.156 0.000 1.105 719 D CA -0.107 53.944 54.000 0.085 0.000 1.024 719 D CB -0.669 40.157 40.800 0.044 0.000 1.123 719 D HN 0.537 nan 8.370 nan 0.000 0.470 720 V N 0.478 120.525 119.914 0.221 0.000 2.688 720 V HA -0.284 3.836 4.120 -0.000 0.000 0.256 720 V C 2.041 178.350 176.094 0.359 0.000 1.084 720 V CA 1.793 64.322 62.300 0.382 0.000 1.103 720 V CB -0.958 31.038 31.823 0.289 0.000 0.688 720 V HN 0.480 nan 8.190 nan 0.000 0.480 721 Q N 0.808 120.735 119.800 0.212 0.000 2.291 721 Q HA -0.138 4.202 4.340 -0.000 0.000 0.206 721 Q C 2.187 178.268 176.000 0.135 0.000 0.976 721 Q CA 1.604 57.506 55.803 0.166 0.000 0.875 721 Q CB -0.370 28.433 28.738 0.109 0.000 0.927 721 Q HN 0.781 nan 8.270 nan 0.000 0.450 722 A N -0.259 122.614 122.820 0.088 0.000 2.019 722 A HA -0.171 4.148 4.320 -0.000 0.000 0.219 722 A C 1.283 178.808 177.584 -0.098 0.000 1.164 722 A CA 0.982 52.990 52.037 -0.048 0.000 0.644 722 A CB -0.937 17.972 19.000 -0.152 0.000 0.805 722 A HN 0.657 nan 8.150 nan 0.000 0.449 723 W N 0.115 121.456 121.300 0.068 0.000 2.465 723 W HA 0.027 4.687 4.660 0.000 0.000 0.268 723 W C 1.875 178.426 176.519 0.052 0.000 1.242 723 W CA 1.095 58.485 57.345 0.074 0.000 1.248 723 W CB -0.110 29.413 29.460 0.104 0.000 1.118 723 W HN 0.539 nan 8.180 nan 0.000 0.587 724 I N -2.800 117.904 120.570 0.223 0.000 4.187 724 I HA 0.334 4.504 4.170 -0.000 0.000 0.326 724 I C 1.195 177.359 176.117 0.078 0.000 1.302 724 I CA -0.467 60.918 61.300 0.142 0.000 1.196 724 I CB -0.343 37.739 38.000 0.136 0.000 1.095 724 I HN -0.389 nan 8.210 nan 0.000 0.411 725 R N 2.037 122.572 120.500 0.058 0.000 2.623 725 R HA 0.337 4.677 4.340 -0.000 0.000 0.271 725 R C 1.221 177.526 176.300 0.009 0.000 1.043 725 R CA 1.798 57.914 56.100 0.025 0.000 1.083 725 R CB 0.418 30.723 30.300 0.007 0.000 0.974 725 R HN 0.568 nan 8.270 nan 0.000 0.436 726 G N 1.962 110.767 108.800 0.007 0.000 2.284 726 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.230 726 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.230 726 G C 0.016 174.921 174.900 0.008 0.000 1.021 726 G CA -0.012 45.089 45.100 0.001 0.000 0.619 726 G HN 0.699 nan 8.290 nan 0.000 0.510 727 c N 1.694 120.304 118.600 0.017 0.000 2.534 727 c HA 0.663 5.233 4.570 -0.000 0.000 0.385 727 c C 1.127 175.228 174.090 0.018 0.000 1.264 727 c CA -0.417 55.923 56.329 0.018 0.000 2.342 727 c CB 0.839 43.364 42.510 0.026 0.000 2.564 727 c HN 0.488 nan 8.230 nan 0.000 0.603 728 R N 2.589 123.098 120.500 0.015 0.000 2.391 728 R HA 0.430 4.770 4.340 -0.000 0.000 0.310 728 R C -0.154 176.157 176.300 0.018 0.000 1.174 728 R CA -0.275 55.834 56.100 0.015 0.000 1.118 728 R CB -0.508 29.799 30.300 0.011 0.000 1.134 728 R HN 0.533 nan 8.270 nan 0.000 0.524 729 L N 0.000 121.236 121.223 0.022 0.000 2.949 729 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 729 L CA 0.000 54.855 54.840 0.024 0.000 0.813 729 L CB 0.000 42.078 42.059 0.032 0.000 0.961 729 L HN 0.000 nan 8.230 nan 0.000 0.502