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 1nye_1_D DATA FIRST_RESID 602 DATA SEQUENCE HHHHDYDIPT TENLYFQGHM TIHKKGQAHW EGDIKRGKGT VSTESGVLNQ DATA SEQUENCE QPYGFNTRFE GEKGTNPEEL IGAAHAACFS MALSLMLGEA GFTPTSIDTT DATA SEQUENCE ADVSLDKVDA GFAITKIALK SEVAVPGIDA STFDGIIQKA KAGCPVSQVL DATA SEQUENCE KAEITLDYQL KS 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 602 H HA 0.000 nan 4.556 nan 0.000 0.296 602 H C 0.000 175.284 175.328 -0.074 0.000 0.993 602 H CA 0.000 55.998 56.048 -0.083 0.000 1.023 602 H CB 0.000 29.705 29.762 -0.095 0.000 1.292 603 H N 1.151 120.200 119.070 -0.035 0.000 3.101 603 H HA -0.126 4.430 4.556 -0.000 0.000 0.350 603 H C -0.718 174.518 175.328 -0.155 0.000 1.157 603 H CA 0.507 56.527 56.048 -0.046 0.000 1.141 603 H CB -0.770 28.983 29.762 -0.015 0.000 1.595 603 H HN 0.650 nan 8.280 nan 0.000 0.406 604 H N 1.694 120.774 119.070 0.017 0.000 2.457 604 H HA 0.265 4.821 4.556 -0.000 0.000 0.335 604 H C -0.026 175.343 175.328 0.068 0.000 1.115 604 H CA -0.510 55.532 56.048 -0.009 0.000 1.219 604 H CB 1.768 31.480 29.762 -0.082 0.000 1.471 604 H HN 0.566 nan 8.280 nan 0.000 0.491 605 H N 2.304 121.435 119.070 0.102 0.000 2.800 605 H HA 0.199 4.755 4.556 -0.000 0.000 0.322 605 H C -1.213 174.175 175.328 0.100 0.000 0.979 605 H CA -0.602 55.493 56.048 0.077 0.000 1.277 605 H CB 0.668 30.459 29.762 0.048 0.000 1.484 605 H HN 0.520 nan 8.280 nan 0.000 0.512 606 D N 4.328 124.522 120.400 -0.343 0.000 2.217 606 D HA 0.058 4.698 4.640 -0.000 0.000 0.243 606 D C -0.195 175.886 176.300 -0.365 0.000 1.054 606 D CA -0.351 53.531 54.000 -0.198 0.000 0.838 606 D CB 1.350 42.071 40.800 -0.132 0.000 1.162 606 D HN 0.518 nan 8.370 nan 0.000 0.472 607 Y N -0.090 120.087 120.300 -0.205 0.000 2.289 607 Y HA 0.360 4.910 4.550 -0.000 0.000 0.332 607 Y C 0.072 175.930 175.900 -0.069 0.000 1.324 607 Y CA -1.101 56.937 58.100 -0.104 0.000 1.478 607 Y CB 0.209 38.691 38.460 0.038 0.000 1.378 607 Y HN 0.103 nan 8.280 nan 0.000 0.558 608 D N 0.902 121.096 120.400 -0.343 0.000 2.295 608 D HA 0.342 4.982 4.640 -0.000 0.000 0.248 608 D C -1.135 174.905 176.300 -0.433 0.000 1.154 608 D CA -0.061 53.727 54.000 -0.352 0.000 0.857 608 D CB 0.250 40.994 40.800 -0.094 0.000 1.117 608 D HN 0.475 nan 8.370 nan 0.000 0.468 609 I N 4.375 124.686 120.570 -0.431 0.000 2.607 609 I HA 0.419 4.589 4.170 -0.000 0.000 0.305 609 I C -1.978 174.090 176.117 -0.082 0.000 0.995 609 I CA -2.069 59.102 61.300 -0.215 0.000 1.148 609 I CB 1.330 39.199 38.000 -0.218 0.000 1.323 609 I HN 0.295 nan 8.210 nan 0.000 0.461 610 P HA 0.507 nan 4.420 nan 0.000 0.284 610 P C -1.024 176.273 177.300 -0.005 0.000 1.459 610 P CA -0.187 62.910 63.100 -0.005 0.000 0.982 610 P CB 1.097 32.807 31.700 0.018 0.000 1.184 611 T N 0.474 115.019 114.554 -0.016 0.000 2.626 611 T HA 0.623 4.972 4.350 -0.000 0.000 0.299 611 T C -0.296 174.397 174.700 -0.011 0.000 1.181 611 T CA -0.415 61.678 62.100 -0.011 0.000 1.053 611 T CB 1.469 70.329 68.868 -0.015 0.000 1.566 611 T HN 0.495 nan 8.240 nan 0.000 0.486 612 T N -1.631 112.918 114.554 -0.008 0.000 2.742 612 T HA 0.934 5.284 4.350 -0.000 0.000 0.282 612 T C -0.643 174.054 174.700 -0.005 0.000 1.025 612 T CA -0.439 61.658 62.100 -0.005 0.000 1.020 612 T CB 2.832 71.700 68.868 0.000 0.000 1.317 612 T HN 0.779 nan 8.240 nan 0.000 0.538 613 E N -0.363 119.838 120.200 0.001 0.000 1.081 613 E HA 0.527 4.877 4.350 -0.000 0.000 0.146 613 E C -1.773 174.835 176.600 0.015 0.000 2.229 613 E CA -0.265 56.136 56.400 0.002 0.000 1.315 613 E CB 0.351 30.049 29.700 -0.002 0.000 1.227 613 E HN 0.983 nan 8.360 nan 0.000 0.796 614 N N -1.488 117.226 118.700 0.023 0.000 4.621 614 N HA 0.405 5.144 4.740 -0.000 0.000 0.212 614 N C -2.365 173.177 175.510 0.052 0.000 1.233 614 N CA -0.413 52.666 53.050 0.048 0.000 0.792 614 N CB 0.225 38.743 38.487 0.053 0.000 1.524 614 N HN 0.265 nan 8.380 nan 0.000 0.468 615 L N 1.769 123.046 121.223 0.090 0.000 2.362 615 L HA 0.454 4.794 4.340 -0.000 0.000 0.271 615 L C -0.833 176.104 176.870 0.111 0.000 1.002 615 L CA -0.478 54.388 54.840 0.044 0.000 0.818 615 L CB 1.225 43.250 42.059 -0.056 0.000 1.298 615 L HN 0.702 nan 8.230 nan 0.000 0.420 616 Y N 2.814 123.046 120.300 -0.114 0.000 2.735 616 Y HA 0.194 4.744 4.550 0.000 0.000 0.354 616 Y C 0.700 176.577 175.900 -0.038 0.000 1.288 616 Y CA -0.344 57.724 58.100 -0.053 0.000 1.836 616 Y CB -0.446 37.974 38.460 -0.067 0.000 1.920 616 Y HN 0.565 nan 8.280 nan 0.000 0.438 617 F N -0.183 119.725 119.950 -0.069 0.000 2.365 617 F HA -0.149 4.378 4.527 0.000 0.000 0.300 617 F C 1.673 177.345 175.800 -0.214 0.000 1.090 617 F CA 0.680 58.634 58.000 -0.076 0.000 1.408 617 F CB -0.170 38.808 39.000 -0.037 0.000 1.060 617 F HN 0.328 nan 8.300 nan 0.000 0.534 618 Q N -0.214 119.424 119.800 -0.271 0.000 2.837 618 Q HA 0.195 4.535 4.340 -0.000 0.000 0.187 618 Q C 1.771 177.372 176.000 -0.665 0.000 1.175 618 Q CA 0.408 55.991 55.803 -0.366 0.000 1.271 618 Q CB -0.539 28.031 28.738 -0.281 0.000 1.349 618 Q HN 0.297 nan 8.270 nan 0.000 0.694 619 G N -0.564 107.983 108.800 -0.422 0.000 2.320 619 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.291 619 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.291 619 G C 0.296 175.033 174.900 -0.273 0.000 0.994 619 G CA 1.644 46.582 45.100 -0.270 0.000 0.760 619 G HN 0.841 nan 8.290 nan 0.000 0.514 620 H N -1.738 117.233 119.070 -0.164 0.000 3.771 620 H HA 0.300 4.856 4.556 -0.000 0.000 0.260 620 H C 1.437 176.745 175.328 -0.034 0.000 1.158 620 H CA 0.021 56.021 56.048 -0.081 0.000 1.170 620 H CB 0.349 30.061 29.762 -0.084 0.000 1.539 620 H HN 0.583 nan 8.280 nan 0.000 0.634 621 M N 0.607 120.260 119.600 0.089 0.000 2.318 621 M HA 0.326 4.806 4.480 -0.000 0.000 0.347 621 M C 0.186 176.527 176.300 0.069 0.000 1.175 621 M CA -0.633 54.710 55.300 0.072 0.000 1.075 621 M CB 1.522 34.157 32.600 0.060 0.000 1.614 621 M HN -0.114 nan 8.290 nan 0.000 0.456 622 T N 3.136 117.731 114.554 0.069 0.000 2.867 622 T HA 0.086 4.436 4.350 -0.000 0.000 0.290 622 T C 0.196 174.921 174.700 0.041 0.000 1.025 622 T CA -0.169 61.945 62.100 0.024 0.000 1.146 622 T CB -0.246 68.620 68.868 -0.005 0.000 1.024 622 T HN 0.490 nan 8.240 nan 0.000 0.519 623 I N 5.850 126.399 120.570 -0.036 0.000 2.575 623 I HA 0.221 4.391 4.170 -0.000 0.000 0.285 623 I C 0.888 176.929 176.117 -0.126 0.000 1.085 623 I CA -0.011 61.285 61.300 -0.006 0.000 1.403 623 I CB 0.537 38.529 38.000 -0.013 0.000 1.409 623 I HN 0.704 nan 8.210 nan 0.000 0.557 624 H N 4.930 124.005 119.070 0.008 0.000 2.658 624 H HA 0.444 5.000 4.556 -0.000 0.000 0.337 624 H C -0.765 174.568 175.328 0.008 0.000 1.009 624 H CA -0.864 55.188 56.048 0.007 0.000 1.231 624 H CB 2.222 31.987 29.762 0.006 0.000 1.508 624 H HN 0.315 nan 8.280 nan 0.000 0.517 625 K N 2.320 122.773 120.400 0.089 0.000 2.375 625 K HA 0.446 4.766 4.320 -0.000 0.000 0.249 625 K C -0.697 175.935 176.600 0.053 0.000 0.942 625 K CA -0.661 55.661 56.287 0.058 0.000 0.806 625 K CB 2.298 34.814 32.500 0.027 0.000 1.227 625 K HN 0.458 nan 8.250 nan 0.000 0.430 626 K N 0.322 120.748 120.400 0.043 0.000 2.375 626 K HA 0.768 5.088 4.320 -0.000 0.000 0.249 626 K C -0.580 176.034 176.600 0.023 0.000 0.942 626 K CA -1.231 55.078 56.287 0.036 0.000 0.806 626 K CB 2.305 34.830 32.500 0.041 0.000 1.227 626 K HN 0.691 nan 8.250 nan 0.000 0.430 627 G N 0.877 109.688 108.800 0.019 0.000 2.563 627 G HA2 0.418 4.378 3.960 -0.000 0.000 0.302 627 G HA3 0.418 4.378 3.960 -0.000 0.000 0.302 627 G C -1.452 173.459 174.900 0.019 0.000 1.301 627 G CA -0.272 44.834 45.100 0.010 0.000 0.965 627 G HN 0.355 nan 8.290 nan 0.000 0.480 628 Q N -0.811 119.003 119.800 0.024 0.000 2.423 628 Q HA 0.702 5.042 4.340 -0.000 0.000 0.278 628 Q C -1.199 174.840 176.000 0.065 0.000 1.097 628 Q CA -0.931 54.900 55.803 0.048 0.000 0.809 628 Q CB 2.733 31.505 28.738 0.056 0.000 1.391 628 Q HN 0.843 nan 8.270 nan 0.000 0.428 629 A N 1.559 124.446 122.820 0.113 0.000 2.486 629 A HA 0.602 4.922 4.320 -0.000 0.000 0.300 629 A C -1.956 175.808 177.584 0.300 0.000 1.048 629 A CA -0.461 51.690 52.037 0.190 0.000 0.696 629 A CB 1.445 20.532 19.000 0.145 0.000 1.278 629 A HN 0.795 nan 8.150 nan 0.000 0.405 630 H N 0.819 120.058 119.070 0.281 0.000 2.731 630 H HA 0.798 5.354 4.556 -0.000 0.000 0.368 630 H C -1.500 174.055 175.328 0.378 0.000 1.168 630 H CA -0.798 55.401 56.048 0.251 0.000 1.181 630 H CB 1.386 31.240 29.762 0.152 0.000 1.743 630 H HN 0.785 nan 8.280 nan 0.000 0.547 631 W N 3.282 124.112 121.300 -0.784 0.000 3.419 631 W HA 0.319 4.979 4.660 -0.000 0.000 0.298 631 W C -1.857 174.340 176.519 -0.537 0.000 1.260 631 W CA -0.422 56.624 57.345 -0.498 0.000 1.199 631 W CB 1.939 31.290 29.460 -0.182 0.000 1.349 631 W HN 0.789 nan 8.180 nan 0.000 0.557 632 E N 2.239 122.101 120.200 -0.563 0.000 2.292 632 E HA 0.525 4.875 4.350 -0.000 0.000 0.272 632 E C 0.326 176.831 176.600 -0.159 0.000 0.881 632 E CA -0.198 56.063 56.400 -0.231 0.000 0.754 632 E CB 2.363 31.949 29.700 -0.189 0.000 1.201 632 E HN 0.738 nan 8.360 nan 0.000 0.425 633 G N 3.277 112.106 108.800 0.048 0.000 2.575 633 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.267 633 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.267 633 G C -0.116 174.913 174.900 0.215 0.000 1.264 633 G CA 0.027 45.175 45.100 0.080 0.000 0.935 633 G HN 0.701 nan 8.290 nan 0.000 0.568 634 D N 0.191 120.671 120.400 0.134 0.000 2.390 634 D HA 0.088 4.728 4.640 -0.000 0.000 0.236 634 D C 2.082 178.557 176.300 0.293 0.000 1.189 634 D CA 0.113 54.206 54.000 0.154 0.000 0.887 634 D CB 0.253 41.086 40.800 0.055 0.000 1.198 634 D HN 0.263 nan 8.370 nan 0.000 0.444 635 I N 2.601 123.306 120.570 0.225 0.000 2.045 635 I HA -0.240 3.930 4.170 -0.000 0.000 0.233 635 I C 2.225 178.493 176.117 0.252 0.000 1.048 635 I CA 1.389 62.859 61.300 0.282 0.000 1.313 635 I CB -1.641 36.416 38.000 0.096 0.000 1.043 635 I HN 0.508 nan 8.210 nan 0.000 0.393 636 K N 0.815 121.173 120.400 -0.070 0.000 2.366 636 K HA -0.119 4.201 4.320 -0.000 0.000 0.198 636 K C 2.068 178.629 176.600 -0.066 0.000 1.044 636 K CA 0.776 56.927 56.287 -0.227 0.000 0.973 636 K CB 0.195 32.427 32.500 -0.446 0.000 0.767 636 K HN 0.108 nan 8.250 nan 0.000 0.475 637 R N -0.047 120.437 120.500 -0.025 0.000 2.282 637 R HA 0.168 4.508 4.340 -0.000 0.000 0.195 637 R C 0.502 176.754 176.300 -0.081 0.000 0.909 637 R CA 0.362 56.436 56.100 -0.043 0.000 1.039 637 R CB 0.167 30.446 30.300 -0.035 0.000 1.015 637 R HN 0.138 nan 8.270 nan 0.000 0.513 638 G N 0.266 109.016 108.800 -0.084 0.000 2.504 638 G HA2 0.331 4.291 3.960 -0.000 0.000 0.288 638 G HA3 0.331 4.291 3.960 -0.000 0.000 0.288 638 G C -0.836 173.658 174.900 -0.677 0.000 1.182 638 G CA -0.521 44.378 45.100 -0.335 0.000 0.894 638 G HN -0.011 nan 8.290 nan 0.000 0.521 639 K N -0.651 119.265 120.400 -0.807 0.000 2.185 639 K HA 0.788 5.107 4.320 -0.000 0.000 0.240 639 K C 0.038 175.949 176.600 -1.147 0.000 0.983 639 K CA -0.543 55.279 56.287 -0.776 0.000 0.873 639 K CB 1.949 34.214 32.500 -0.392 0.000 1.118 639 K HN 0.785 nan 8.250 nan 0.000 0.441 640 G N -0.300 108.000 108.800 -0.834 0.000 2.673 640 G HA2 0.507 4.467 3.960 -0.000 0.000 0.292 640 G HA3 0.507 4.467 3.960 -0.000 0.000 0.292 640 G C -1.267 173.613 174.900 -0.033 0.000 1.450 640 G CA -0.552 44.216 45.100 -0.554 0.000 0.837 640 G HN 0.560 nan 8.290 nan 0.000 0.505 641 T N -2.159 112.620 114.554 0.375 0.000 2.906 641 T HA 0.795 5.145 4.350 -0.000 0.000 0.295 641 T C -0.435 174.515 174.700 0.417 0.000 1.061 641 T CA -0.549 61.801 62.100 0.417 0.000 1.000 641 T CB 1.593 70.605 68.868 0.239 0.000 1.103 641 T HN 1.737 nan 8.240 nan 0.000 0.486 642 V N -0.676 119.364 119.914 0.210 0.000 2.540 642 V HA 0.900 5.020 4.120 -0.000 0.000 0.302 642 V C -0.486 175.634 176.094 0.044 0.000 1.035 642 V CA -0.661 61.663 62.300 0.039 0.000 0.873 642 V CB 1.378 33.110 31.823 -0.152 0.000 0.992 642 V HN 1.081 nan 8.190 nan 0.000 0.428 643 S N 2.185 117.907 115.700 0.037 0.000 2.568 643 S HA 0.785 5.255 4.470 -0.000 0.000 0.293 643 S C -0.333 174.276 174.600 0.015 0.000 1.089 643 S CA -0.609 57.609 58.200 0.030 0.000 0.945 643 S CB 2.101 65.326 63.200 0.041 0.000 1.077 643 S HN 0.966 nan 8.310 nan 0.000 0.485 644 T N 1.156 115.717 114.554 0.013 0.000 2.841 644 T HA 0.253 4.603 4.350 -0.000 0.000 0.283 644 T C 1.337 176.045 174.700 0.014 0.000 1.000 644 T CA -0.642 61.464 62.100 0.010 0.000 0.977 644 T CB 1.221 70.092 68.868 0.005 0.000 0.979 644 T HN 0.832 nan 8.240 nan 0.000 0.446 645 E N 2.574 122.783 120.200 0.016 0.000 2.097 645 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 645 E C 1.813 178.423 176.600 0.016 0.000 1.000 645 E CA 2.117 58.528 56.400 0.018 0.000 0.804 645 E CB -0.239 29.474 29.700 0.022 0.000 0.740 645 E HN 0.572 nan 8.360 nan 0.000 0.454 646 S N -0.511 115.198 115.700 0.015 0.000 2.469 646 S HA 0.074 4.544 4.470 -0.000 0.000 0.238 646 S C 1.813 176.420 174.600 0.012 0.000 0.998 646 S CA 0.945 59.153 58.200 0.014 0.000 0.957 646 S CB -0.160 63.048 63.200 0.013 0.000 0.764 646 S HN 0.789 nan 8.310 nan 0.000 0.514 647 G N 0.140 108.947 108.800 0.012 0.000 2.279 647 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.223 647 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.223 647 G C 0.890 175.796 174.900 0.010 0.000 1.015 647 G CA 0.117 45.224 45.100 0.011 0.000 0.621 647 G HN 0.760 nan 8.290 nan 0.000 0.506 648 V N 0.840 120.760 119.914 0.009 0.000 2.418 648 V HA -0.130 3.990 4.120 -0.000 0.000 0.258 648 V C 1.562 177.661 176.094 0.009 0.000 1.088 648 V CA 2.163 64.468 62.300 0.008 0.000 1.091 648 V CB -0.334 31.493 31.823 0.007 0.000 0.669 648 V HN 0.487 nan 8.190 nan 0.000 0.461 649 L N 0.841 122.070 121.223 0.009 0.000 2.384 649 L HA 0.331 4.671 4.340 -0.000 0.000 0.261 649 L C 1.151 178.031 176.870 0.017 0.000 1.024 649 L CA -0.156 54.691 54.840 0.011 0.000 0.899 649 L CB 0.902 42.964 42.059 0.004 0.000 1.243 649 L HN 0.130 nan 8.230 nan 0.000 0.449 650 N N 1.832 120.543 118.700 0.018 0.000 2.051 650 N HA -0.105 4.635 4.740 -0.000 0.000 0.192 650 N C 0.488 176.014 175.510 0.028 0.000 1.049 650 N CA 1.612 54.674 53.050 0.019 0.000 0.845 650 N CB 0.423 38.919 38.487 0.015 0.000 1.031 650 N HN 0.642 nan 8.380 nan 0.000 0.425 651 Q N 0.021 119.843 119.800 0.036 0.000 2.163 651 Q HA 0.121 4.461 4.340 -0.000 0.000 0.267 651 Q C -1.077 174.967 176.000 0.074 0.000 0.833 651 Q CA -0.308 55.530 55.803 0.057 0.000 1.033 651 Q CB 1.048 29.811 28.738 0.041 0.000 1.318 651 Q HN 0.260 nan 8.270 nan 0.000 0.396 652 Q N 2.438 122.278 119.800 0.067 0.000 2.310 652 Q HA 0.017 4.357 4.340 -0.000 0.000 0.315 652 Q C -2.119 173.959 176.000 0.131 0.000 1.081 652 Q CA -0.135 55.714 55.803 0.075 0.000 0.981 652 Q CB 0.047 28.818 28.738 0.056 0.000 1.184 652 Q HN 0.219 nan 8.270 nan 0.000 0.389 653 P HA 0.232 nan 4.420 nan 0.000 0.281 653 P C -1.216 176.211 177.300 0.212 0.000 1.249 653 P CA -0.209 62.968 63.100 0.127 0.000 0.810 653 P CB 0.662 32.385 31.700 0.039 0.000 1.008 654 Y N -1.173 119.136 120.300 0.014 0.000 2.558 654 Y HA 0.754 5.304 4.550 -0.000 0.000 0.333 654 Y C -1.016 174.922 175.900 0.062 0.000 1.125 654 Y CA -0.878 57.247 58.100 0.042 0.000 1.039 654 Y CB 0.857 39.359 38.460 0.070 0.000 1.331 654 Y HN 0.752 nan 8.280 nan 0.000 0.456 655 G N 1.428 110.192 108.800 -0.059 0.000 2.682 655 G HA2 0.307 4.267 3.960 -0.000 0.000 0.303 655 G HA3 0.307 4.267 3.960 -0.000 0.000 0.303 655 G C -1.018 174.016 174.900 0.222 0.000 1.341 655 G CA -0.593 44.471 45.100 -0.060 0.000 0.784 655 G HN 0.818 nan 8.290 nan 0.000 0.497 656 F N 1.281 121.364 119.950 0.223 0.000 2.126 656 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 656 F C 2.625 178.533 175.800 0.180 0.000 1.096 656 F CA 2.703 60.866 58.000 0.272 0.000 1.255 656 F CB -0.163 39.002 39.000 0.276 0.000 0.997 656 F HN 0.634 nan 8.300 nan 0.000 0.479 657 N N -1.177 117.746 118.700 0.372 0.000 2.166 657 N HA -0.220 4.520 4.740 -0.000 0.000 0.186 657 N C 1.584 177.148 175.510 0.090 0.000 1.019 657 N CA 1.650 54.840 53.050 0.234 0.000 0.856 657 N CB -0.951 37.634 38.487 0.163 0.000 0.993 657 N HN 0.403 nan 8.380 nan 0.000 0.426 658 T N -2.405 112.183 114.554 0.058 0.000 3.055 658 T HA 0.109 4.459 4.350 -0.000 0.000 0.265 658 T C 1.868 176.519 174.700 -0.082 0.000 1.111 658 T CA 0.340 62.447 62.100 0.012 0.000 1.118 658 T CB 0.077 68.977 68.868 0.053 0.000 0.909 658 T HN 0.120 nan 8.240 nan 0.000 0.501 659 R N 0.372 120.768 120.500 -0.173 0.000 2.055 659 R HA 0.346 4.686 4.340 -0.000 0.000 0.221 659 R C 1.161 176.996 176.300 -0.774 0.000 1.154 659 R CA 1.075 56.868 56.100 -0.513 0.000 0.975 659 R CB -0.533 29.387 30.300 -0.633 0.000 0.869 659 R HN 0.461 nan 8.270 nan 0.000 0.437 660 F N -0.344 119.338 119.950 -0.446 0.000 2.724 660 F HA 0.370 4.897 4.527 -0.000 0.000 0.306 660 F C 1.615 177.317 175.800 -0.163 0.000 1.100 660 F CA -0.163 57.566 58.000 -0.452 0.000 1.255 660 F CB 0.394 38.902 39.000 -0.819 0.000 1.072 660 F HN 0.022 nan 8.300 nan 0.000 0.589 661 E N 0.156 120.414 120.200 0.097 0.000 2.060 661 E HA 0.202 4.552 4.350 -0.000 0.000 0.189 661 E C 2.088 178.733 176.600 0.075 0.000 0.974 661 E CA 1.506 57.990 56.400 0.141 0.000 0.808 661 E CB -0.248 29.555 29.700 0.171 0.000 0.768 661 E HN 0.267 nan 8.360 nan 0.000 0.453 662 G N -0.232 108.588 108.800 0.033 0.000 2.367 662 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.181 662 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.181 662 G C -0.367 174.542 174.900 0.016 0.000 1.000 662 G CA -0.189 44.922 45.100 0.018 0.000 0.693 662 G HN 0.184 nan 8.290 nan 0.000 0.480 663 E N 1.430 121.645 120.200 0.026 0.000 2.376 663 E HA 0.256 4.606 4.350 -0.000 0.000 0.266 663 E C 0.456 177.064 176.600 0.015 0.000 1.009 663 E CA -0.127 56.288 56.400 0.025 0.000 0.902 663 E CB 0.938 30.659 29.700 0.036 0.000 0.972 663 E HN 0.295 nan 8.360 nan 0.000 0.439 664 K N 1.705 122.113 120.400 0.012 0.000 2.530 664 K HA 0.115 4.435 4.320 -0.000 0.000 0.280 664 K C -0.026 176.582 176.600 0.015 0.000 1.004 664 K CA 0.730 57.022 56.287 0.009 0.000 1.071 664 K CB 0.218 32.724 32.500 0.009 0.000 0.876 664 K HN 0.718 nan 8.250 nan 0.000 0.487 665 G N 1.822 110.630 108.800 0.013 0.000 2.350 665 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.305 665 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.305 665 G C -0.916 174.000 174.900 0.026 0.000 1.479 665 G CA -0.979 44.138 45.100 0.028 0.000 0.949 665 G HN 0.537 nan 8.290 nan 0.000 0.651 666 T N 1.397 115.978 114.554 0.045 0.000 2.791 666 T HA 0.469 4.819 4.350 -0.000 0.000 0.323 666 T C 0.459 175.177 174.700 0.030 0.000 1.082 666 T CA 0.521 62.636 62.100 0.025 0.000 1.084 666 T CB 0.269 69.152 68.868 0.026 0.000 0.992 666 T HN 1.120 nan 8.240 nan 0.000 0.547 667 N N 0.052 118.725 118.700 -0.045 0.000 3.265 667 N HA 0.146 4.886 4.740 -0.000 0.000 0.235 667 N C -3.178 172.247 175.510 -0.141 0.000 1.343 667 N CA -1.507 51.493 53.050 -0.082 0.000 0.904 667 N CB 1.449 39.866 38.487 -0.117 0.000 1.492 667 N HN 0.129 nan 8.380 nan 0.000 0.504 668 P HA -0.141 nan 4.420 nan 0.000 0.214 668 P C 0.891 178.123 177.300 -0.113 0.000 1.163 668 P CA 1.719 64.729 63.100 -0.149 0.000 0.889 668 P CB 0.230 31.846 31.700 -0.140 0.000 0.790 669 E N -0.051 120.076 120.200 -0.122 0.000 2.068 669 E HA -0.265 4.085 4.350 -0.000 0.000 0.207 669 E C 2.011 178.575 176.600 -0.060 0.000 1.032 669 E CA 1.865 58.211 56.400 -0.090 0.000 0.839 669 E CB -1.180 28.454 29.700 -0.109 0.000 0.758 669 E HN 0.518 nan 8.360 nan 0.000 0.457 670 E N 0.125 120.286 120.200 -0.065 0.000 2.118 670 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 670 E C 1.796 178.378 176.600 -0.031 0.000 0.992 670 E CA 0.999 57.375 56.400 -0.041 0.000 0.804 670 E CB -0.087 29.587 29.700 -0.043 0.000 0.741 670 E HN 0.095 nan 8.360 nan 0.000 0.458 671 L N 1.242 122.437 121.223 -0.047 0.000 1.976 671 L HA -0.182 4.157 4.340 -0.000 0.000 0.209 671 L C 2.553 179.411 176.870 -0.019 0.000 1.071 671 L CA 1.317 56.134 54.840 -0.039 0.000 0.746 671 L CB -1.105 40.916 42.059 -0.065 0.000 0.890 671 L HN 0.326 nan 8.230 nan 0.000 0.432 672 I N -0.222 120.331 120.570 -0.028 0.000 2.185 672 I HA -0.270 3.900 4.170 -0.000 0.000 0.246 672 I C 2.513 178.649 176.117 0.032 0.000 1.088 672 I CA 1.616 62.907 61.300 -0.014 0.000 1.347 672 I CB -1.933 36.049 38.000 -0.030 0.000 1.041 672 I HN 0.312 nan 8.210 nan 0.000 0.415 673 G N 0.632 109.450 108.800 0.029 0.000 2.453 673 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.215 673 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.215 673 G C 1.900 176.842 174.900 0.070 0.000 1.201 673 G CA 1.316 46.451 45.100 0.058 0.000 0.784 673 G HN 0.494 nan 8.290 nan 0.000 0.545 674 A N 1.255 124.098 122.820 0.038 0.000 1.903 674 A HA 0.039 4.359 4.320 -0.000 0.000 0.219 674 A C 2.840 180.460 177.584 0.061 0.000 1.191 674 A CA 2.924 54.984 52.037 0.038 0.000 0.638 674 A CB -1.000 18.011 19.000 0.018 0.000 0.823 674 A HN 0.989 nan 8.150 nan 0.000 0.451 675 A N -1.616 121.239 122.820 0.060 0.000 1.877 675 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 675 A C 2.083 179.751 177.584 0.139 0.000 1.186 675 A CA 1.878 53.956 52.037 0.069 0.000 0.620 675 A CB -1.022 17.999 19.000 0.034 0.000 0.822 675 A HN 0.813 nan 8.150 nan 0.000 0.443 676 H N -0.832 118.255 119.070 0.028 0.000 2.353 676 H HA -0.057 4.499 4.556 0.000 0.000 0.300 676 H C 2.360 177.747 175.328 0.099 0.000 1.090 676 H CA 0.963 57.040 56.048 0.047 0.000 1.327 676 H CB 0.037 29.806 29.762 0.012 0.000 1.383 676 H HN 0.496 nan 8.280 nan 0.000 0.508 677 A N 0.952 123.863 122.820 0.152 0.000 1.873 677 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 677 A C 2.567 180.240 177.584 0.148 0.000 1.186 677 A CA 1.398 53.502 52.037 0.113 0.000 0.616 677 A CB -1.072 17.968 19.000 0.067 0.000 0.823 677 A HN 0.577 nan 8.150 nan 0.000 0.442 678 A N -0.922 121.965 122.820 0.112 0.000 1.851 678 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 678 A C 2.473 180.107 177.584 0.083 0.000 1.195 678 A CA 1.892 53.976 52.037 0.079 0.000 0.622 678 A CB -1.512 17.524 19.000 0.059 0.000 0.831 678 A HN 0.896 nan 8.150 nan 0.000 0.444 679 C N -1.512 117.860 119.300 0.120 0.000 2.425 679 C HA -0.076 4.384 4.460 -0.000 0.000 0.277 679 C C 2.480 177.558 174.990 0.146 0.000 1.280 679 C CA 1.087 60.175 59.018 0.117 0.000 1.744 679 C CB -1.647 26.173 27.740 0.134 0.000 1.989 679 C HN 0.612 nan 8.230 nan 0.000 0.491 680 F N 1.601 121.594 119.950 0.072 0.000 2.051 680 F HA -0.085 4.441 4.527 -0.000 0.000 0.296 680 F C 2.520 178.320 175.800 0.000 0.000 1.122 680 F CA 2.203 60.219 58.000 0.027 0.000 1.201 680 F CB -0.574 38.394 39.000 -0.054 0.000 0.978 680 F HN 0.162 nan 8.300 nan 0.000 0.472 681 S N 1.208 116.812 115.700 -0.161 0.000 2.368 681 S HA -0.359 4.111 4.470 -0.000 0.000 0.226 681 S C 2.035 176.490 174.600 -0.241 0.000 1.044 681 S CA 1.996 60.044 58.200 -0.254 0.000 1.062 681 S CB -0.691 62.483 63.200 -0.043 0.000 0.931 681 S HN 0.577 nan 8.310 nan 0.000 0.440 682 M N 1.304 120.829 119.600 -0.126 0.000 2.080 682 M HA -0.188 4.291 4.480 -0.000 0.000 0.260 682 M C 2.202 178.427 176.300 -0.125 0.000 1.068 682 M CA 1.864 57.109 55.300 -0.091 0.000 1.109 682 M CB -0.437 32.140 32.600 -0.039 0.000 1.342 682 M HN 0.365 nan 8.290 nan 0.000 0.405 683 A N 0.209 122.940 122.820 -0.148 0.000 1.940 683 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 683 A C 1.976 179.430 177.584 -0.217 0.000 1.176 683 A CA 1.653 53.605 52.037 -0.142 0.000 0.631 683 A CB -1.006 17.938 19.000 -0.094 0.000 0.814 683 A HN 0.609 nan 8.150 nan 0.000 0.446 684 L N -0.387 120.599 121.223 -0.394 0.000 2.141 684 L HA -0.060 4.279 4.340 -0.000 0.000 0.209 684 L C 2.524 179.294 176.870 -0.167 0.000 1.094 684 L CA 2.455 57.073 54.840 -0.369 0.000 0.763 684 L CB -0.776 40.949 42.059 -0.557 0.000 0.908 684 L HN 0.334 nan 8.230 nan 0.000 0.437 685 S N -1.081 114.539 115.700 -0.132 0.000 2.383 685 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 685 S C 1.896 176.476 174.600 -0.033 0.000 1.026 685 S CA 1.024 59.191 58.200 -0.056 0.000 0.981 685 S CB -0.407 62.764 63.200 -0.049 0.000 0.818 685 S HN 0.449 nan 8.310 nan 0.000 0.472 686 L N 1.832 123.024 121.223 -0.051 0.000 1.932 686 L HA -0.081 4.259 4.340 -0.000 0.000 0.217 686 L C 2.307 179.166 176.870 -0.019 0.000 1.077 686 L CA 2.209 57.030 54.840 -0.032 0.000 0.765 686 L CB -1.342 40.694 42.059 -0.038 0.000 0.888 686 L HN 0.343 nan 8.230 nan 0.000 0.433 687 M N -0.231 119.349 119.600 -0.034 0.000 2.124 687 M HA -0.312 4.168 4.480 -0.000 0.000 0.253 687 M C 2.410 178.724 176.300 0.024 0.000 1.077 687 M CA 1.847 57.136 55.300 -0.018 0.000 1.085 687 M CB -1.650 30.919 32.600 -0.051 0.000 1.320 687 M HN 0.334 nan 8.290 nan 0.000 0.404 688 L N -0.750 120.498 121.223 0.042 0.000 2.017 688 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 688 L C 2.788 179.743 176.870 0.141 0.000 1.073 688 L CA 1.421 56.349 54.840 0.147 0.000 0.745 688 L CB -1.381 40.768 42.059 0.150 0.000 0.894 688 L HN 0.418 nan 8.230 nan 0.000 0.432 689 G N -0.017 108.823 108.800 0.067 0.000 2.476 689 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 689 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 689 G C 1.336 176.236 174.900 -0.000 0.000 1.164 689 G CA 0.905 46.023 45.100 0.030 0.000 0.768 689 G HN 0.490 nan 8.290 nan 0.000 0.560 690 E N 0.552 120.754 120.200 0.003 0.000 2.338 690 E HA 0.095 4.445 4.350 -0.000 0.000 0.197 690 E C 2.322 178.908 176.600 -0.023 0.000 1.007 690 E CA 0.499 56.892 56.400 -0.012 0.000 0.849 690 E CB -0.051 29.647 29.700 -0.004 0.000 0.774 690 E HN 0.459 nan 8.360 nan 0.000 0.506 691 A N 0.468 123.289 122.820 0.002 0.000 2.345 691 A HA 0.393 4.713 4.320 -0.000 0.000 0.225 691 A C 1.510 178.910 177.584 -0.306 0.000 1.243 691 A CA 0.429 52.458 52.037 -0.014 0.000 0.875 691 A CB -0.062 19.066 19.000 0.214 0.000 0.929 691 A HN 0.258 nan 8.150 nan 0.000 0.502 692 G N -1.511 107.119 108.800 -0.282 0.000 2.147 692 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 692 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 692 G C -0.234 174.302 174.900 -0.607 0.000 1.005 692 G CA 0.378 45.213 45.100 -0.443 0.000 0.713 692 G HN 0.343 nan 8.290 nan 0.000 0.515 693 F N -0.428 119.525 119.950 0.005 0.000 2.593 693 F HA 0.790 5.317 4.527 -0.000 0.000 0.320 693 F C 0.409 176.209 175.800 0.000 0.000 1.060 693 F CA -0.868 57.136 58.000 0.007 0.000 0.940 693 F CB 2.433 41.448 39.000 0.026 0.000 1.268 693 F HN -0.041 nan 8.300 nan 0.000 0.475 694 T N 3.382 118.072 114.554 0.226 0.000 2.949 694 T HA 0.371 4.721 4.350 -0.000 0.000 0.300 694 T C -2.883 171.859 174.700 0.070 0.000 0.988 694 T CA -1.197 60.966 62.100 0.106 0.000 0.993 694 T CB 1.825 70.730 68.868 0.061 0.000 0.984 694 T HN 0.207 nan 8.240 nan 0.000 0.442 695 P HA 0.157 nan 4.420 nan 0.000 0.276 695 P C 1.025 178.322 177.300 -0.006 0.000 1.235 695 P CA -0.247 62.854 63.100 0.002 0.000 0.772 695 P CB 1.213 32.915 31.700 0.003 0.000 0.871 696 T N -0.120 114.422 114.554 -0.020 0.000 2.896 696 T HA 0.030 4.380 4.350 -0.000 0.000 0.263 696 T C 0.722 175.413 174.700 -0.015 0.000 1.050 696 T CA 0.740 62.831 62.100 -0.016 0.000 1.140 696 T CB -0.159 68.696 68.868 -0.022 0.000 0.877 696 T HN 0.455 nan 8.240 nan 0.000 0.457 697 S N -0.758 114.930 115.700 -0.019 0.000 2.535 697 S HA 0.648 5.118 4.470 -0.000 0.000 0.272 697 S C -1.907 172.690 174.600 -0.006 0.000 1.149 697 S CA -0.981 57.213 58.200 -0.011 0.000 0.888 697 S CB 1.185 64.380 63.200 -0.009 0.000 1.110 697 S HN 0.403 nan 8.310 nan 0.000 0.463 698 I N 3.266 123.838 120.570 0.003 0.000 2.500 698 I HA 0.410 4.580 4.170 -0.000 0.000 0.286 698 I C -1.310 174.826 176.117 0.032 0.000 1.063 698 I CA -0.553 60.758 61.300 0.018 0.000 1.062 698 I CB 2.042 40.040 38.000 -0.003 0.000 1.223 698 I HN 0.482 nan 8.210 nan 0.000 0.435 699 D N 4.589 125.020 120.400 0.052 0.000 2.492 699 D HA 0.414 5.054 4.640 -0.000 0.000 0.248 699 D C -0.574 175.775 176.300 0.083 0.000 1.101 699 D CA 0.012 54.044 54.000 0.055 0.000 0.840 699 D CB 2.764 43.589 40.800 0.041 0.000 1.209 699 D HN 0.536 nan 8.370 nan 0.000 0.524 700 T N -0.445 114.161 114.554 0.086 0.000 2.921 700 T HA 0.501 4.851 4.350 -0.000 0.000 0.297 700 T C -0.582 174.151 174.700 0.056 0.000 1.013 700 T CA -0.459 61.702 62.100 0.102 0.000 0.990 700 T CB 1.668 70.658 68.868 0.204 0.000 1.023 700 T HN 0.050 nan 8.240 nan 0.000 0.447 701 T N 3.122 117.692 114.554 0.026 0.000 2.859 701 T HA 0.746 5.095 4.350 -0.000 0.000 0.281 701 T C -0.291 174.390 174.700 -0.033 0.000 1.005 701 T CA -0.631 61.471 62.100 0.003 0.000 1.025 701 T CB 1.279 70.149 68.868 0.003 0.000 0.977 701 T HN 1.041 nan 8.240 nan 0.000 0.458 702 A N 2.558 125.359 122.820 -0.033 0.000 2.323 702 A HA 0.535 4.855 4.320 -0.000 0.000 0.305 702 A C -0.585 176.985 177.584 -0.023 0.000 1.275 702 A CA -0.729 51.271 52.037 -0.061 0.000 0.804 702 A CB 0.451 19.415 19.000 -0.061 0.000 1.152 702 A HN 0.704 nan 8.150 nan 0.000 0.487 703 D N 2.955 123.338 120.400 -0.027 0.000 2.365 703 D HA 0.352 4.992 4.640 -0.000 0.000 0.237 703 D C -0.518 175.781 176.300 -0.003 0.000 1.190 703 D CA 0.159 54.151 54.000 -0.013 0.000 0.867 703 D CB 1.001 41.791 40.800 -0.016 0.000 1.050 703 D HN 0.157 nan 8.370 nan 0.000 0.491 704 V N 3.696 123.611 119.914 0.001 0.000 2.406 704 V HA 0.232 4.352 4.120 -0.000 0.000 0.272 704 V C 0.465 176.558 176.094 -0.001 0.000 1.043 704 V CA -0.651 61.653 62.300 0.006 0.000 0.915 704 V CB 1.285 33.108 31.823 0.000 0.000 0.988 704 V HN 0.518 nan 8.190 nan 0.000 0.466 705 S N 6.325 122.032 115.700 0.012 0.000 2.439 705 S HA 0.378 4.848 4.470 -0.000 0.000 0.282 705 S C -0.236 174.386 174.600 0.038 0.000 1.170 705 S CA -0.337 57.877 58.200 0.024 0.000 1.054 705 S CB 0.536 63.754 63.200 0.031 0.000 0.956 705 S HN 0.559 nan 8.310 nan 0.000 0.490 706 L N 4.658 125.906 121.223 0.041 0.000 2.321 706 L HA 0.417 4.757 4.340 -0.000 0.000 0.272 706 L C -0.640 176.361 176.870 0.218 0.000 1.050 706 L CA -0.223 54.664 54.840 0.079 0.000 0.893 706 L CB 0.290 42.322 42.059 -0.044 0.000 1.272 706 L HN 0.487 nan 8.230 nan 0.000 0.435 707 D N 4.098 124.641 120.400 0.238 0.000 2.283 707 D HA 0.232 4.872 4.640 -0.000 0.000 0.248 707 D C 0.182 176.676 176.300 0.325 0.000 1.072 707 D CA -0.169 53.982 54.000 0.252 0.000 0.929 707 D CB 1.414 42.283 40.800 0.115 0.000 1.182 707 D HN 0.288 nan 8.370 nan 0.000 0.433 708 K N 1.568 122.020 120.400 0.087 0.000 2.257 708 K HA 0.308 4.628 4.320 -0.000 0.000 0.270 708 K C -1.074 175.353 176.600 -0.289 0.000 1.098 708 K CA -0.610 55.353 56.287 -0.541 0.000 0.943 708 K CB 0.237 32.300 32.500 -0.728 0.000 1.316 708 K HN 0.024 nan 8.250 nan 0.000 0.447 709 V N 3.327 123.109 119.914 -0.220 0.000 2.555 709 V HA 0.210 4.330 4.120 -0.000 0.000 0.302 709 V C -0.194 175.820 176.094 -0.134 0.000 1.038 709 V CA -0.405 61.821 62.300 -0.125 0.000 0.887 709 V CB 1.209 33.002 31.823 -0.049 0.000 0.991 709 V HN 0.874 nan 8.190 nan 0.000 0.434 710 D N 2.946 123.282 120.400 -0.106 0.000 3.393 710 D HA -0.249 4.391 4.640 -0.000 0.000 0.178 710 D C 0.847 177.077 176.300 -0.116 0.000 1.201 710 D CA 1.475 55.422 54.000 -0.088 0.000 1.086 710 D CB -0.840 39.925 40.800 -0.059 0.000 0.568 710 D HN 1.002 nan 8.370 nan 0.000 0.637 711 A N 1.067 123.834 122.820 -0.089 0.000 3.019 711 A HA 0.588 4.908 4.320 -0.000 0.000 0.262 711 A C 0.844 178.367 177.584 -0.102 0.000 1.509 711 A CA 1.595 53.579 52.037 -0.089 0.000 1.159 711 A CB -0.770 18.199 19.000 -0.052 0.000 1.042 711 A HN 1.020 nan 8.150 nan 0.000 0.641 712 G N -1.084 107.603 108.800 -0.188 0.000 2.455 712 G HA2 0.416 4.375 3.960 -0.000 0.000 0.223 712 G HA3 0.416 4.375 3.960 -0.000 0.000 0.223 712 G C -1.209 173.459 174.900 -0.387 0.000 1.226 712 G CA -0.657 44.331 45.100 -0.188 0.000 0.948 712 G HN 0.180 nan 8.290 nan 0.000 0.478 713 F N 0.462 120.425 119.950 0.022 0.000 2.611 713 F HA 0.889 5.416 4.527 -0.000 0.000 0.324 713 F C 0.490 176.327 175.800 0.062 0.000 1.061 713 F CA 0.042 58.083 58.000 0.069 0.000 0.954 713 F CB 2.670 41.778 39.000 0.180 0.000 1.301 713 F HN 1.029 nan 8.300 nan 0.000 0.482 714 A N 1.345 124.335 122.820 0.282 0.000 2.577 714 A HA 0.658 4.978 4.320 -0.000 0.000 0.297 714 A C -1.455 176.204 177.584 0.125 0.000 1.060 714 A CA -0.623 51.506 52.037 0.153 0.000 0.697 714 A CB 0.869 19.921 19.000 0.085 0.000 1.281 714 A HN 0.649 nan 8.150 nan 0.000 0.402 715 I N 2.604 123.220 120.570 0.076 0.000 2.436 715 I HA 0.211 4.381 4.170 -0.000 0.000 0.289 715 I C 1.461 177.601 176.117 0.039 0.000 1.083 715 I CA 0.547 61.874 61.300 0.046 0.000 1.372 715 I CB 1.235 39.245 38.000 0.016 0.000 1.408 715 I HN 0.881 nan 8.210 nan 0.000 0.516 716 T N 1.785 116.363 114.554 0.040 0.000 2.959 716 T HA 0.205 4.555 4.350 -0.000 0.000 0.254 716 T C 0.365 175.079 174.700 0.022 0.000 1.003 716 T CA -0.187 61.931 62.100 0.030 0.000 0.950 716 T CB 0.475 69.363 68.868 0.034 0.000 1.090 716 T HN 0.549 nan 8.240 nan 0.000 0.503 717 K N 0.400 120.815 120.400 0.024 0.000 2.551 717 K HA 0.639 4.959 4.320 -0.000 0.000 0.269 717 K C -2.194 174.421 176.600 0.024 0.000 0.949 717 K CA -0.995 55.304 56.287 0.020 0.000 0.849 717 K CB 2.097 34.606 32.500 0.015 0.000 1.411 717 K HN 0.180 nan 8.250 nan 0.000 0.432 718 I N 2.698 123.286 120.570 0.031 0.000 2.497 718 I HA 0.351 4.521 4.170 -0.000 0.000 0.284 718 I C -0.735 175.377 176.117 -0.008 0.000 1.060 718 I CA -0.923 60.401 61.300 0.041 0.000 1.071 718 I CB 1.906 39.991 38.000 0.141 0.000 1.216 718 I HN 0.691 nan 8.210 nan 0.000 0.442 719 A N 7.992 130.791 122.820 -0.034 0.000 2.260 719 A HA 0.773 5.093 4.320 -0.000 0.000 0.308 719 A C -0.606 176.911 177.584 -0.112 0.000 1.254 719 A CA -0.389 51.609 52.037 -0.065 0.000 0.874 719 A CB 0.556 19.532 19.000 -0.040 0.000 1.153 719 A HN 0.720 nan 8.150 nan 0.000 0.527 720 L N 2.789 123.904 121.223 -0.179 0.000 2.265 720 L HA 0.433 4.773 4.340 -0.000 0.000 0.289 720 L C 0.344 177.135 176.870 -0.131 0.000 1.033 720 L CA -0.285 54.410 54.840 -0.242 0.000 0.814 720 L CB 1.328 43.077 42.059 -0.517 0.000 1.203 720 L HN 0.708 nan 8.230 nan 0.000 0.423 721 K N 2.408 122.770 120.400 -0.063 0.000 2.265 721 K HA 0.501 4.821 4.320 -0.000 0.000 0.267 721 K C -0.947 175.688 176.600 0.057 0.000 0.994 721 K CA -0.199 56.091 56.287 0.005 0.000 0.860 721 K CB 1.614 34.117 32.500 0.004 0.000 1.099 721 K HN 0.484 nan 8.250 nan 0.000 0.448 722 S N 3.243 119.023 115.700 0.133 0.000 2.557 722 S HA 0.307 4.777 4.470 -0.000 0.000 0.291 722 S C -1.548 173.177 174.600 0.207 0.000 1.116 722 S CA -0.736 57.580 58.200 0.193 0.000 0.992 722 S CB 1.138 64.521 63.200 0.306 0.000 1.028 722 S HN 0.629 nan 8.310 nan 0.000 0.484 723 E N 2.597 122.885 120.200 0.147 0.000 2.114 723 E HA 0.524 4.874 4.350 -0.000 0.000 0.266 723 E C -1.259 175.396 176.600 0.093 0.000 0.896 723 E CA -0.597 55.873 56.400 0.118 0.000 0.750 723 E CB 1.835 31.577 29.700 0.070 0.000 1.121 723 E HN 0.302 nan 8.360 nan 0.000 0.413 724 V N 1.769 121.735 119.914 0.086 0.000 2.680 724 V HA 0.695 4.815 4.120 -0.000 0.000 0.309 724 V C -0.575 175.466 176.094 -0.088 0.000 1.052 724 V CA -0.784 61.525 62.300 0.015 0.000 0.908 724 V CB 1.938 33.806 31.823 0.075 0.000 1.001 724 V HN 0.737 nan 8.190 nan 0.000 0.431 725 A N 3.940 126.703 122.820 -0.095 0.000 2.311 725 A HA 0.852 5.172 4.320 -0.000 0.000 0.306 725 A C -1.144 176.351 177.584 -0.148 0.000 1.189 725 A CA -0.463 51.501 52.037 -0.122 0.000 0.791 725 A CB 1.303 20.263 19.000 -0.067 0.000 1.172 725 A HN 0.740 nan 8.150 nan 0.000 0.481 726 V N 5.040 124.819 119.914 -0.225 0.000 2.524 726 V HA 0.293 4.412 4.120 -0.000 0.000 0.297 726 V C -1.778 174.204 176.094 -0.187 0.000 1.035 726 V CA -1.216 60.956 62.300 -0.213 0.000 0.867 726 V CB 1.423 33.042 31.823 -0.341 0.000 1.004 726 V HN 0.742 nan 8.190 nan 0.000 0.426 727 P HA -0.239 nan 4.420 nan 0.000 0.227 727 P C 0.810 178.068 177.300 -0.070 0.000 0.791 727 P CA 2.329 65.401 63.100 -0.047 0.000 1.075 727 P CB 0.173 31.887 31.700 0.023 0.000 0.728 728 G N -2.001 106.769 108.800 -0.050 0.000 4.465 728 G HA2 0.515 4.475 3.960 -0.000 0.000 0.330 728 G HA3 0.515 4.475 3.960 -0.000 0.000 0.330 728 G C -0.907 173.918 174.900 -0.124 0.000 1.475 728 G CA -0.048 45.020 45.100 -0.055 0.000 0.955 728 G HN 0.007 nan 8.290 nan 0.000 0.516 729 I N 1.722 122.105 120.570 -0.312 0.000 2.493 729 I HA 0.313 4.483 4.170 -0.000 0.000 0.298 729 I C -0.249 175.752 176.117 -0.193 0.000 0.998 729 I CA -1.654 59.394 61.300 -0.420 0.000 1.137 729 I CB 2.035 39.590 38.000 -0.742 0.000 1.310 729 I HN 0.398 nan 8.210 nan 0.000 0.445 730 D N 5.396 125.749 120.400 -0.077 0.000 2.308 730 D HA 0.189 4.829 4.640 -0.000 0.000 0.251 730 D C 1.014 177.336 176.300 0.037 0.000 1.127 730 D CA -0.306 53.688 54.000 -0.011 0.000 0.876 730 D CB 1.580 42.396 40.800 0.026 0.000 1.176 730 D HN 0.612 nan 8.370 nan 0.000 0.446 731 A N 3.212 126.067 122.820 0.058 0.000 1.954 731 A HA -0.322 3.998 4.320 -0.000 0.000 0.222 731 A C 2.256 179.956 177.584 0.193 0.000 1.199 731 A CA 2.532 54.664 52.037 0.160 0.000 0.657 731 A CB -0.922 18.161 19.000 0.137 0.000 0.823 731 A HN 0.662 nan 8.150 nan 0.000 0.463 732 S N -0.999 114.773 115.700 0.119 0.000 2.354 732 S HA -0.202 4.268 4.470 -0.000 0.000 0.219 732 S C 2.303 176.957 174.600 0.090 0.000 1.035 732 S CA 2.869 61.127 58.200 0.098 0.000 1.037 732 S CB -0.881 62.360 63.200 0.068 0.000 0.956 732 S HN 0.911 nan 8.310 nan 0.000 0.428 733 T N -0.800 113.808 114.554 0.089 0.000 2.759 733 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 733 T C 1.635 176.380 174.700 0.075 0.000 1.042 733 T CA 1.556 63.706 62.100 0.085 0.000 1.140 733 T CB -0.917 68.020 68.868 0.114 0.000 0.864 733 T HN 0.479 nan 8.240 nan 0.000 0.455 734 F N 2.378 122.289 119.950 -0.066 0.000 2.234 734 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 734 F C 1.964 177.702 175.800 -0.104 0.000 1.087 734 F CA 1.368 59.295 58.000 -0.121 0.000 1.340 734 F CB -0.319 38.580 39.000 -0.169 0.000 1.031 734 F HN 0.178 nan 8.300 nan 0.000 0.500 735 D N -0.215 120.134 120.400 -0.085 0.000 2.117 735 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 735 D C 2.492 178.689 176.300 -0.171 0.000 0.982 735 D CA 1.509 55.435 54.000 -0.125 0.000 0.828 735 D CB -0.613 40.257 40.800 0.117 0.000 0.967 735 D HN 0.321 nan 8.370 nan 0.000 0.464 736 G N 0.855 109.599 108.800 -0.093 0.000 2.446 736 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 736 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 736 G C 1.557 176.383 174.900 -0.124 0.000 1.168 736 G CA 0.813 45.871 45.100 -0.069 0.000 0.771 736 G HN 0.246 nan 8.290 nan 0.000 0.551 737 I N 2.099 122.554 120.570 -0.191 0.000 2.099 737 I HA -0.196 3.973 4.170 -0.000 0.000 0.239 737 I C 2.964 178.909 176.117 -0.286 0.000 1.066 737 I CA 1.288 62.459 61.300 -0.216 0.000 1.324 737 I CB -1.271 36.589 38.000 -0.233 0.000 1.037 737 I HN 0.321 nan 8.210 nan 0.000 0.401 738 I N -0.452 119.804 120.570 -0.523 0.000 2.226 738 I HA -0.259 3.910 4.170 -0.000 0.000 0.245 738 I C 2.445 178.505 176.117 -0.095 0.000 1.100 738 I CA 1.225 62.307 61.300 -0.362 0.000 1.374 738 I CB -1.005 36.633 38.000 -0.603 0.000 1.057 738 I HN 0.206 nan 8.210 nan 0.000 0.413 739 Q N 1.479 121.210 119.800 -0.115 0.000 2.181 739 Q HA -0.151 4.189 4.340 -0.000 0.000 0.205 739 Q C 2.167 178.167 176.000 0.002 0.000 0.980 739 Q CA 1.310 57.099 55.803 -0.023 0.000 0.862 739 Q CB -0.384 28.344 28.738 -0.017 0.000 0.905 739 Q HN 0.529 nan 8.270 nan 0.000 0.429 740 K N 0.306 120.691 120.400 -0.026 0.000 2.025 740 K HA -0.014 4.306 4.320 -0.000 0.000 0.207 740 K C 1.989 178.609 176.600 0.032 0.000 1.049 740 K CA 1.156 57.440 56.287 -0.005 0.000 0.933 740 K CB -0.300 32.183 32.500 -0.028 0.000 0.714 740 K HN 0.158 nan 8.250 nan 0.000 0.438 741 A N 1.936 124.779 122.820 0.037 0.000 1.877 741 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 741 A C 2.182 179.951 177.584 0.308 0.000 1.186 741 A CA 1.536 53.632 52.037 0.098 0.000 0.620 741 A CB -0.396 18.558 19.000 -0.076 0.000 0.822 741 A HN 0.167 nan 8.150 nan 0.000 0.443 742 K N -0.141 120.485 120.400 0.377 0.000 2.059 742 K HA -0.192 4.128 4.320 -0.000 0.000 0.212 742 K C 1.917 178.588 176.600 0.118 0.000 1.050 742 K CA 1.864 58.263 56.287 0.186 0.000 0.927 742 K CB -0.363 32.137 32.500 0.000 0.000 0.714 742 K HN 0.424 nan 8.250 nan 0.000 0.447 743 A N -0.755 122.118 122.820 0.088 0.000 2.169 743 A HA 0.172 4.491 4.320 -0.000 0.000 0.210 743 A C 2.033 179.657 177.584 0.066 0.000 1.168 743 A CA 0.955 53.030 52.037 0.064 0.000 0.813 743 A CB 0.104 19.126 19.000 0.035 0.000 0.861 743 A HN 0.450 nan 8.150 nan 0.000 0.481 744 G N -0.240 108.606 108.800 0.077 0.000 2.595 744 G HA2 0.099 4.059 3.960 -0.000 0.000 0.213 744 G HA3 0.099 4.059 3.960 -0.000 0.000 0.213 744 G C 0.927 175.866 174.900 0.066 0.000 1.141 744 G CA 0.697 45.831 45.100 0.058 0.000 0.806 744 G HN 0.814 nan 8.290 nan 0.000 0.530 745 C N -0.012 119.354 119.300 0.111 0.000 2.679 745 C HA 0.347 4.807 4.460 -0.000 0.000 0.417 745 C C -0.302 174.734 174.990 0.075 0.000 1.302 745 C CA -1.482 57.598 59.018 0.105 0.000 1.973 745 C CB 1.855 29.704 27.740 0.181 0.000 2.715 745 C HN 0.187 nan 8.230 nan 0.000 0.628 746 P HA -0.189 nan 4.420 nan 0.000 0.216 746 P C 1.879 179.176 177.300 -0.006 0.000 1.167 746 P CA 2.009 65.119 63.100 0.016 0.000 0.914 746 P CB -0.161 31.545 31.700 0.010 0.000 0.793 747 V N -0.383 119.528 119.914 -0.005 0.000 2.252 747 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 747 V C 2.449 178.425 176.094 -0.197 0.000 1.056 747 V CA 2.577 64.814 62.300 -0.105 0.000 1.022 747 V CB -1.533 30.230 31.823 -0.101 0.000 0.641 747 V HN 0.175 nan 8.190 nan 0.000 0.445 748 S N -0.872 114.774 115.700 -0.091 0.000 2.365 748 S HA -0.268 4.202 4.470 -0.000 0.000 0.225 748 S C 1.984 176.559 174.600 -0.043 0.000 1.039 748 S CA 1.459 59.633 58.200 -0.043 0.000 1.033 748 S CB -0.397 62.888 63.200 0.142 0.000 0.887 748 S HN 0.592 nan 8.310 nan 0.000 0.447 749 Q N 0.389 120.181 119.800 -0.014 0.000 2.234 749 Q HA -0.048 4.292 4.340 -0.000 0.000 0.206 749 Q C 2.100 178.080 176.000 -0.032 0.000 0.980 749 Q CA 0.997 56.792 55.803 -0.014 0.000 0.869 749 Q CB -0.365 28.371 28.738 -0.003 0.000 0.912 749 Q HN 0.479 nan 8.270 nan 0.000 0.436 750 V N 0.159 120.040 119.914 -0.055 0.000 3.608 750 V HA 0.044 4.164 4.120 -0.000 0.000 0.269 750 V C 1.126 177.180 176.094 -0.067 0.000 1.245 750 V CA 0.306 62.572 62.300 -0.057 0.000 1.138 750 V CB -0.035 31.751 31.823 -0.062 0.000 0.841 750 V HN 0.133 nan 8.190 nan 0.000 0.451 751 L N 1.680 122.850 121.223 -0.089 0.000 2.275 751 L HA 0.309 4.649 4.340 -0.000 0.000 0.288 751 L C 1.274 178.116 176.870 -0.047 0.000 1.046 751 L CA -0.227 54.562 54.840 -0.085 0.000 0.805 751 L CB 1.417 43.390 42.059 -0.144 0.000 1.193 751 L HN 0.222 nan 8.230 nan 0.000 0.426 752 K N 2.398 122.779 120.400 -0.032 0.000 2.444 752 K HA 0.281 4.601 4.320 -0.000 0.000 0.193 752 K C 0.458 177.051 176.600 -0.010 0.000 1.024 752 K CA -0.086 56.190 56.287 -0.017 0.000 1.077 752 K CB 0.459 32.952 32.500 -0.012 0.000 0.833 752 K HN 0.523 nan 8.250 nan 0.000 0.517 753 A N 1.346 124.158 122.820 -0.013 0.000 2.271 753 A HA 0.179 4.499 4.320 -0.000 0.000 0.288 753 A C -0.648 176.939 177.584 0.005 0.000 1.094 753 A CA -0.635 51.401 52.037 -0.001 0.000 0.828 753 A CB 0.437 19.439 19.000 0.002 0.000 1.091 753 A HN 0.438 nan 8.150 nan 0.000 0.493 754 E N 0.232 120.438 120.200 0.009 0.000 2.360 754 E HA 0.280 4.630 4.350 -0.000 0.000 0.269 754 E C -1.074 175.536 176.600 0.016 0.000 1.022 754 E CA -0.066 56.340 56.400 0.009 0.000 0.887 754 E CB 0.291 29.995 29.700 0.007 0.000 0.990 754 E HN 0.382 nan 8.360 nan 0.000 0.426 755 I N 4.581 125.159 120.570 0.014 0.000 2.439 755 I HA 0.148 4.318 4.170 -0.000 0.000 0.285 755 I C 0.359 176.461 176.117 -0.025 0.000 1.021 755 I CA -0.535 60.774 61.300 0.014 0.000 1.091 755 I CB 0.861 38.892 38.000 0.051 0.000 1.242 755 I HN 0.509 nan 8.210 nan 0.000 0.439 756 T N 4.691 119.216 114.554 -0.047 0.000 2.950 756 T HA 0.783 5.133 4.350 -0.000 0.000 0.288 756 T C -0.584 174.056 174.700 -0.100 0.000 1.035 756 T CA -0.842 61.225 62.100 -0.055 0.000 1.028 756 T CB 2.651 71.496 68.868 -0.038 0.000 1.109 756 T HN 0.433 nan 8.240 nan 0.000 0.514 757 L N 1.673 122.853 121.223 -0.071 0.000 2.482 757 L HA 0.538 4.878 4.340 -0.000 0.000 0.269 757 L C -1.998 174.881 176.870 0.015 0.000 0.967 757 L CA -0.475 54.322 54.840 -0.071 0.000 0.851 757 L CB 1.744 43.749 42.059 -0.089 0.000 1.242 757 L HN 0.832 nan 8.230 nan 0.000 0.404 758 D N 4.267 124.676 120.400 0.014 0.000 2.252 758 D HA 0.693 5.333 4.640 -0.000 0.000 0.245 758 D C -1.249 175.123 176.300 0.121 0.000 1.009 758 D CA 0.410 54.411 54.000 0.002 0.000 0.870 758 D CB 1.699 42.483 40.800 -0.027 0.000 1.251 758 D HN 0.464 nan 8.370 nan 0.000 0.460 759 Y N -1.725 118.597 120.300 0.038 0.000 2.624 759 Y HA 0.528 5.078 4.550 -0.000 0.000 0.334 759 Y C -1.691 174.257 175.900 0.079 0.000 1.155 759 Y CA -1.161 56.987 58.100 0.080 0.000 1.046 759 Y CB 1.150 39.698 38.460 0.147 0.000 1.316 759 Y HN 0.174 nan 8.280 nan 0.000 0.457 760 Q N 3.353 123.341 119.800 0.313 0.000 2.353 760 Q HA 0.554 4.894 4.340 -0.000 0.000 0.268 760 Q C -1.772 174.389 176.000 0.267 0.000 1.045 760 Q CA -1.174 54.741 55.803 0.186 0.000 0.811 760 Q CB 3.139 31.928 28.738 0.085 0.000 1.305 760 Q HN 0.708 nan 8.270 nan 0.000 0.447 761 L N 3.057 124.391 121.223 0.186 0.000 2.342 761 L HA 0.473 4.813 4.340 -0.000 0.000 0.276 761 L C -1.227 175.593 176.870 -0.082 0.000 0.997 761 L CA -0.489 54.349 54.840 -0.004 0.000 0.838 761 L CB 1.245 43.279 42.059 -0.042 0.000 1.224 761 L HN 0.630 nan 8.230 nan 0.000 0.416 762 K N 3.840 124.172 120.400 -0.113 0.000 2.258 762 K HA 0.406 4.725 4.320 -0.000 0.000 0.284 762 K C 0.491 177.011 176.600 -0.132 0.000 1.051 762 K CA -0.239 55.992 56.287 -0.093 0.000 0.923 762 K CB 0.971 33.431 32.500 -0.067 0.000 1.046 762 K HN 0.804 nan 8.250 nan 0.000 0.474 763 S N 0.000 115.640 115.700 -0.100 0.000 2.498 763 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 763 S CA 0.000 58.140 58.200 -0.100 0.000 1.107 763 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 763 S HN 0.000 nan 8.310 nan 0.000 0.517