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 2cjf_1_D DATA FIRST_RESID 602 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 602 R C 0.000 176.308 176.300 0.013 0.000 0.893 602 R CA 0.000 56.107 56.100 0.011 0.000 0.921 602 R CB 0.000 30.309 30.300 0.016 0.000 0.687 603 S N 0.708 116.414 115.700 0.011 0.000 2.697 603 S HA 0.392 4.862 4.470 -0.000 0.000 0.289 603 S C 0.251 174.861 174.600 0.016 0.000 1.149 603 S CA -0.928 57.281 58.200 0.015 0.000 0.850 603 S CB 1.665 64.874 63.200 0.014 0.000 1.151 603 S HN 0.555 nan 8.310 nan 0.000 0.491 604 L N 1.251 122.487 121.223 0.023 0.000 2.187 604 L HA 0.095 4.435 4.340 -0.000 0.000 0.213 604 L C 2.576 179.460 176.870 0.023 0.000 1.100 604 L CA 2.415 57.273 54.840 0.029 0.000 0.765 604 L CB -0.973 41.111 42.059 0.041 0.000 0.904 604 L HN 0.947 nan 8.230 nan 0.000 0.437 605 A N -1.191 121.640 122.820 0.018 0.000 1.970 605 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 605 A C 1.979 179.563 177.584 0.001 0.000 1.170 605 A CA 1.461 53.505 52.037 0.011 0.000 0.645 605 A CB -0.424 18.583 19.000 0.011 0.000 0.816 605 A HN 0.512 nan 8.150 nan 0.000 0.447 606 N N -0.484 118.214 118.700 -0.003 0.000 2.405 606 N HA 0.310 5.050 4.740 -0.000 0.000 0.175 606 N C 0.119 175.610 175.510 -0.032 0.000 1.051 606 N CA 1.068 54.109 53.050 -0.013 0.000 0.899 606 N CB 0.309 38.791 38.487 -0.009 0.000 1.000 606 N HN 0.475 nan 8.380 nan 0.000 0.451 607 A N 0.196 122.994 122.820 -0.037 0.000 2.589 607 A HA 0.528 4.848 4.320 -0.000 0.000 0.296 607 A C -2.793 174.744 177.584 -0.077 0.000 1.062 607 A CA -1.107 50.880 52.037 -0.084 0.000 0.686 607 A CB 1.331 20.275 19.000 -0.095 0.000 1.282 607 A HN -0.165 nan 8.150 nan 0.000 0.404 608 P HA 0.335 nan 4.420 nan 0.000 0.270 608 P C -0.592 176.747 177.300 0.064 0.000 1.223 608 P CA 0.062 63.136 63.100 -0.043 0.000 0.785 608 P CB 0.423 32.083 31.700 -0.066 0.000 0.923 609 I N 1.534 122.174 120.570 0.117 0.000 2.379 609 I HA 0.152 4.322 4.170 -0.000 0.000 0.290 609 I C 1.209 177.451 176.117 0.208 0.000 1.063 609 I CA -0.514 60.877 61.300 0.151 0.000 1.351 609 I CB 0.170 38.234 38.000 0.106 0.000 1.410 609 I HN 0.257 nan 8.210 nan 0.000 0.505 610 M N 8.162 127.894 119.600 0.221 0.000 2.356 610 M HA 0.205 4.685 4.480 -0.000 0.000 0.348 610 M C -0.659 175.630 176.300 -0.018 0.000 1.595 610 M CA 0.972 56.272 55.300 0.000 0.000 1.095 610 M CB -0.194 32.227 32.600 -0.298 0.000 1.963 610 M HN 0.384 nan 8.290 nan 0.000 0.459 611 I N 7.291 127.829 120.570 -0.054 0.000 2.390 611 I HA 0.272 4.442 4.170 -0.000 0.000 0.283 611 I C -1.021 174.937 176.117 -0.264 0.000 1.016 611 I CA -0.417 60.821 61.300 -0.102 0.000 1.151 611 I CB 0.614 38.604 38.000 -0.017 0.000 1.293 611 I HN 0.564 nan 8.210 nan 0.000 0.458 612 L N 6.704 127.842 121.223 -0.141 0.000 2.275 612 L HA 0.457 4.797 4.340 -0.000 0.000 0.288 612 L C -0.132 176.697 176.870 -0.068 0.000 1.046 612 L CA -0.393 54.406 54.840 -0.068 0.000 0.805 612 L CB 0.861 42.947 42.059 0.045 0.000 1.193 612 L HN 0.569 nan 8.230 nan 0.000 0.426 613 N N 2.244 120.910 118.700 -0.056 0.000 2.407 613 N HA 0.359 5.099 4.740 -0.000 0.000 0.277 613 N C -0.035 175.517 175.510 0.071 0.000 0.995 613 N CA -0.182 52.862 53.050 -0.010 0.000 0.903 613 N CB 2.654 41.089 38.487 -0.086 0.000 1.218 613 N HN 0.752 nan 8.380 nan 0.000 0.487 614 G N 1.898 110.729 108.800 0.052 0.000 2.509 614 G HA2 0.346 4.306 3.960 -0.000 0.000 0.269 614 G HA3 0.346 4.306 3.960 -0.000 0.000 0.269 614 G C -2.497 172.389 174.900 -0.024 0.000 1.416 614 G CA -0.850 44.279 45.100 0.049 0.000 1.052 614 G HN 0.273 nan 8.290 nan 0.000 0.542 615 P HA 0.009 nan 4.420 nan 0.000 0.267 615 P C -0.134 177.078 177.300 -0.147 0.000 1.200 615 P CA 0.257 63.237 63.100 -0.199 0.000 0.772 615 P CB 0.634 32.060 31.700 -0.456 0.000 0.855 616 N N -0.230 118.405 118.700 -0.108 0.000 2.961 616 N HA -0.183 4.557 4.740 -0.000 0.000 0.223 616 N C 1.107 176.570 175.510 -0.079 0.000 0.866 616 N CA 1.144 54.139 53.050 -0.093 0.000 1.030 616 N CB -1.712 36.705 38.487 -0.118 0.000 1.037 616 N HN 0.407 nan 8.380 nan 0.000 0.608 617 L N 1.877 123.067 121.223 -0.055 0.000 2.156 617 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 617 L C 2.227 179.104 176.870 0.013 0.000 1.095 617 L CA 1.397 56.220 54.840 -0.028 0.000 0.770 617 L CB -0.466 41.605 42.059 0.019 0.000 0.914 617 L HN 0.321 nan 8.230 nan 0.000 0.439 618 N N 1.513 120.232 118.700 0.032 0.000 2.187 618 N HA -0.277 4.463 4.740 -0.000 0.000 0.194 618 N C 1.366 176.889 175.510 0.021 0.000 1.002 618 N CA 1.856 54.933 53.050 0.045 0.000 0.882 618 N CB -0.682 37.836 38.487 0.051 0.000 1.003 618 N HN 0.418 nan 8.380 nan 0.000 0.443 619 L N -0.274 120.947 121.223 -0.004 0.000 2.628 619 L HA 0.276 4.616 4.340 -0.000 0.000 0.229 619 L C 0.462 177.323 176.870 -0.015 0.000 1.137 619 L CA -0.755 54.079 54.840 -0.010 0.000 0.909 619 L CB -0.113 41.934 42.059 -0.019 0.000 1.137 619 L HN 0.039 nan 8.230 nan 0.000 0.470 620 L N 1.139 122.352 121.223 -0.018 0.000 2.593 620 L HA 0.136 4.476 4.340 -0.000 0.000 0.287 620 L C 1.243 178.120 176.870 0.011 0.000 1.243 620 L CA 1.729 56.563 54.840 -0.011 0.000 0.890 620 L CB 0.385 42.447 42.059 0.006 0.000 1.134 620 L HN 0.355 nan 8.230 nan 0.000 0.502 621 G N 2.294 111.113 108.800 0.031 0.000 2.345 621 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 621 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 621 G C 0.953 175.873 174.900 0.033 0.000 1.058 621 G CA 0.484 45.605 45.100 0.034 0.000 0.632 621 G HN 0.607 nan 8.290 nan 0.000 0.508 622 Q N 0.398 120.213 119.800 0.025 0.000 2.167 622 Q HA 0.111 4.451 4.340 -0.000 0.000 0.202 622 Q C 1.588 177.607 176.000 0.033 0.000 0.970 622 Q CA 1.692 57.509 55.803 0.022 0.000 0.855 622 Q CB 0.037 28.784 28.738 0.014 0.000 0.911 622 Q HN 0.851 nan 8.270 nan 0.000 0.438 623 R N -2.270 118.259 120.500 0.048 0.000 2.810 623 R HA 0.242 4.582 4.340 -0.000 0.000 0.266 623 R C -0.915 175.454 176.300 0.115 0.000 1.061 623 R CA -0.773 55.366 56.100 0.065 0.000 0.943 623 R CB 0.672 31.005 30.300 0.054 0.000 1.237 623 R HN -0.217 nan 8.270 nan 0.000 0.459 624 Q N -1.192 118.677 119.800 0.115 0.000 2.435 624 Q HA -0.121 4.219 4.340 -0.000 0.000 0.286 624 Q C -1.553 174.522 176.000 0.125 0.000 1.229 624 Q CA 0.993 56.882 55.803 0.143 0.000 0.884 624 Q CB -1.351 27.567 28.738 0.300 0.000 1.245 624 Q HN 0.668 nan 8.270 nan 0.000 0.488 625 P HA -0.233 nan 4.420 nan 0.000 0.215 625 P C 0.990 178.307 177.300 0.028 0.000 1.157 625 P CA 2.017 65.157 63.100 0.067 0.000 0.874 625 P CB -0.047 31.680 31.700 0.044 0.000 0.790 626 E N -0.414 119.788 120.200 0.003 0.000 2.333 626 E HA -0.137 4.213 4.350 -0.000 0.000 0.200 626 E C 2.009 178.560 176.600 -0.081 0.000 1.010 626 E CA 1.086 57.469 56.400 -0.028 0.000 0.841 626 E CB -1.144 28.541 29.700 -0.025 0.000 0.757 626 E HN 0.371 nan 8.360 nan 0.000 0.508 627 I N -1.750 118.739 120.570 -0.136 0.000 3.300 627 I HA 0.019 4.189 4.170 -0.000 0.000 0.279 627 I C 1.087 176.896 176.117 -0.513 0.000 1.172 627 I CA 0.515 61.586 61.300 -0.380 0.000 1.431 627 I CB 0.228 37.903 38.000 -0.541 0.000 1.240 627 I HN 0.021 nan 8.210 nan 0.000 0.453 628 Y N 0.760 121.078 120.300 0.030 0.000 2.432 628 Y HA 0.464 5.014 4.550 -0.000 0.000 0.252 628 Y C 1.172 177.096 175.900 0.041 0.000 1.097 628 Y CA 0.262 58.388 58.100 0.043 0.000 1.250 628 Y CB 0.925 39.414 38.460 0.049 0.000 1.245 628 Y HN 0.178 nan 8.280 nan 0.000 0.522 629 G N 0.191 109.071 108.800 0.132 0.000 2.610 629 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.304 629 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.304 629 G C 0.335 175.283 174.900 0.080 0.000 1.309 629 G CA -0.101 45.051 45.100 0.086 0.000 0.906 629 G HN 0.036 nan 8.290 nan 0.000 0.521 630 S N 0.006 115.736 115.700 0.050 0.000 2.520 630 S HA 0.232 4.702 4.470 -0.000 0.000 0.219 630 S C 0.508 175.122 174.600 0.022 0.000 1.028 630 S CA 0.283 58.504 58.200 0.035 0.000 0.921 630 S CB 0.197 63.410 63.200 0.022 0.000 0.844 630 S HN 0.681 nan 8.310 nan 0.000 0.495 631 D N 3.682 124.094 120.400 0.019 0.000 2.515 631 D HA 0.056 4.696 4.640 -0.000 0.000 0.232 631 D C 0.671 176.972 176.300 0.001 0.000 1.157 631 D CA 0.915 54.915 54.000 -0.000 0.000 0.871 631 D CB 0.715 41.512 40.800 -0.006 0.000 1.200 631 D HN 0.351 nan 8.370 nan 0.000 0.466 632 T N -1.010 113.530 114.554 -0.023 0.000 2.936 632 T HA 0.230 4.580 4.350 -0.000 0.000 0.282 632 T C 1.318 175.996 174.700 -0.037 0.000 1.003 632 T CA -0.969 61.118 62.100 -0.021 0.000 1.005 632 T CB 1.256 70.107 68.868 -0.029 0.000 1.097 632 T HN 0.132 nan 8.240 nan 0.000 0.532 633 L N 1.615 122.831 121.223 -0.011 0.000 1.971 633 L HA -0.006 4.334 4.340 -0.000 0.000 0.215 633 L C 2.916 179.726 176.870 -0.100 0.000 1.072 633 L CA 2.719 57.563 54.840 0.008 0.000 0.758 633 L CB -1.548 40.561 42.059 0.084 0.000 0.889 633 L HN 0.963 nan 8.230 nan 0.000 0.433 634 A N -0.922 121.836 122.820 -0.104 0.000 1.927 634 A HA -0.302 4.018 4.320 -0.000 0.000 0.220 634 A C 1.988 179.439 177.584 -0.223 0.000 1.185 634 A CA 2.187 54.115 52.037 -0.181 0.000 0.639 634 A CB -1.033 17.902 19.000 -0.108 0.000 0.820 634 A HN 0.605 nan 8.150 nan 0.000 0.451 635 D N -0.414 119.892 120.400 -0.156 0.000 2.104 635 D HA -0.116 4.524 4.640 -0.000 0.000 0.194 635 D C 2.038 178.209 176.300 -0.216 0.000 0.994 635 D CA 1.440 55.350 54.000 -0.151 0.000 0.830 635 D CB -0.625 40.119 40.800 -0.094 0.000 0.959 635 D HN 0.217 nan 8.370 nan 0.000 0.452 636 V N 0.937 120.702 119.914 -0.248 0.000 2.287 636 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 636 V C 2.484 178.280 176.094 -0.497 0.000 1.053 636 V CA 2.135 64.226 62.300 -0.348 0.000 1.027 636 V CB -0.495 31.098 31.823 -0.383 0.000 0.646 636 V HN 0.265 nan 8.190 nan 0.000 0.447 637 E N 0.389 120.091 120.200 -0.830 0.000 2.085 637 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 637 E C 2.170 178.436 176.600 -0.556 0.000 0.994 637 E CA 1.623 57.257 56.400 -1.276 0.000 0.801 637 E CB -0.355 28.453 29.700 -1.487 0.000 0.743 637 E HN 0.548 nan 8.360 nan 0.000 0.453 638 A N 1.148 123.744 122.820 -0.374 0.000 1.908 638 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 638 A C 2.283 179.779 177.584 -0.146 0.000 1.181 638 A CA 1.406 53.316 52.037 -0.211 0.000 0.627 638 A CB -0.788 18.114 19.000 -0.164 0.000 0.818 638 A HN 0.390 nan 8.150 nan 0.000 0.445 639 L N -0.801 120.333 121.223 -0.148 0.000 2.042 639 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 639 L C 2.755 179.599 176.870 -0.044 0.000 1.076 639 L CA 1.571 56.361 54.840 -0.084 0.000 0.749 639 L CB -0.588 41.422 42.059 -0.081 0.000 0.893 639 L HN 0.537 nan 8.230 nan 0.000 0.432 640 C N -1.367 117.889 119.300 -0.072 0.000 2.446 640 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 640 C C 2.770 177.785 174.990 0.042 0.000 1.275 640 C CA 0.306 59.345 59.018 0.035 0.000 1.727 640 C CB -0.526 27.298 27.740 0.140 0.000 2.010 640 C HN 0.347 nan 8.230 nan 0.000 0.486 641 V N 1.316 121.217 119.914 -0.020 0.000 2.231 641 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 641 V C 2.547 178.650 176.094 0.015 0.000 1.054 641 V CA 2.331 64.628 62.300 -0.005 0.000 1.015 641 V CB -0.762 31.033 31.823 -0.048 0.000 0.638 641 V HN 0.565 nan 8.190 nan 0.000 0.444 642 K N -0.003 120.395 120.400 -0.002 0.000 2.044 642 K HA -0.256 4.064 4.320 -0.000 0.000 0.210 642 K C 2.197 178.828 176.600 0.051 0.000 1.049 642 K CA 1.828 58.120 56.287 0.008 0.000 0.927 642 K CB -0.406 32.090 32.500 -0.007 0.000 0.713 642 K HN 0.449 nan 8.250 nan 0.000 0.443 643 A N 0.691 123.560 122.820 0.082 0.000 1.902 643 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 643 A C 2.262 180.010 177.584 0.273 0.000 1.181 643 A CA 2.029 54.165 52.037 0.165 0.000 0.623 643 A CB -0.692 18.395 19.000 0.145 0.000 0.818 643 A HN 0.507 nan 8.150 nan 0.000 0.443 644 A N -0.403 122.529 122.820 0.187 0.000 1.898 644 A HA 0.313 4.633 4.320 -0.000 0.000 0.214 644 A C 2.514 180.192 177.584 0.156 0.000 1.183 644 A CA 1.680 53.837 52.037 0.199 0.000 0.622 644 A CB -1.095 17.980 19.000 0.124 0.000 0.824 644 A HN 1.061 nan 8.150 nan 0.000 0.444 645 A N 0.402 123.268 122.820 0.077 0.000 1.884 645 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 645 A C 2.450 180.024 177.584 -0.018 0.000 1.197 645 A CA 2.563 54.615 52.037 0.026 0.000 0.637 645 A CB -1.287 17.715 19.000 0.003 0.000 0.827 645 A HN 1.324 nan 8.150 nan 0.000 0.450 646 A N -1.869 120.906 122.820 -0.074 0.000 2.204 646 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 646 A C 1.499 178.738 177.584 -0.575 0.000 1.165 646 A CA 1.764 53.628 52.037 -0.289 0.000 0.671 646 A CB -0.746 18.056 19.000 -0.330 0.000 0.792 646 A HN 0.768 nan 8.150 nan 0.000 0.473 647 H N -2.379 116.708 119.070 0.027 0.000 3.052 647 H HA 0.317 4.873 4.556 -0.000 0.000 0.257 647 H C 1.111 176.453 175.328 0.022 0.000 1.193 647 H CA 0.259 56.324 56.048 0.028 0.000 1.072 647 H CB 0.065 29.849 29.762 0.037 0.000 1.685 647 H HN 0.648 nan 8.280 nan 0.000 0.630 648 G N 1.264 110.107 108.800 0.072 0.000 2.291 648 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.271 648 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.271 648 G C 0.301 175.238 174.900 0.061 0.000 1.099 648 G CA 0.198 45.327 45.100 0.048 0.000 0.919 648 G HN 0.751 nan 8.290 nan 0.000 0.496 649 G N -1.217 107.626 108.800 0.073 0.000 2.690 649 G HA2 1.023 4.983 3.960 -0.000 0.000 0.291 649 G HA3 1.023 4.983 3.960 -0.000 0.000 0.291 649 G C -0.360 174.574 174.900 0.056 0.000 1.403 649 G CA 0.550 45.690 45.100 0.067 0.000 0.864 649 G HN 1.317 nan 8.290 nan 0.000 0.480 650 T N -2.208 112.373 114.554 0.045 0.000 2.930 650 T HA 0.792 5.142 4.350 -0.000 0.000 0.290 650 T C -0.052 174.682 174.700 0.058 0.000 1.052 650 T CA -0.538 61.585 62.100 0.038 0.000 1.017 650 T CB 1.528 70.404 68.868 0.014 0.000 1.137 650 T HN 1.547 nan 8.240 nan 0.000 0.511 651 V N -1.616 118.339 119.914 0.067 0.000 3.019 651 V HA 0.855 4.975 4.120 -0.000 0.000 0.317 651 V C -1.380 174.780 176.094 0.111 0.000 1.094 651 V CA -0.938 61.427 62.300 0.107 0.000 1.000 651 V CB 1.880 33.792 31.823 0.149 0.000 1.060 651 V HN 1.000 nan 8.190 nan 0.000 0.443 652 D N 1.696 122.186 120.400 0.149 0.000 2.440 652 D HA 0.370 5.010 4.640 -0.000 0.000 0.252 652 D C -1.502 174.846 176.300 0.080 0.000 1.180 652 D CA -0.272 53.804 54.000 0.126 0.000 0.894 652 D CB 1.173 42.110 40.800 0.228 0.000 1.111 652 D HN 0.599 nan 8.370 nan 0.000 0.544 653 F N 4.160 124.068 119.950 -0.069 0.000 2.411 653 F HA 0.560 5.087 4.527 -0.000 0.000 0.352 653 F C -0.307 175.413 175.800 -0.134 0.000 1.123 653 F CA -0.487 57.469 58.000 -0.073 0.000 1.044 653 F CB 0.718 39.685 39.000 -0.054 0.000 1.135 653 F HN 0.169 nan 8.300 nan 0.000 0.461 654 R N 4.367 124.592 120.500 -0.458 0.000 2.771 654 R HA 0.415 4.755 4.340 -0.000 0.000 0.274 654 R C -1.542 174.628 176.300 -0.216 0.000 0.987 654 R CA -1.186 54.693 56.100 -0.368 0.000 0.908 654 R CB 2.429 32.229 30.300 -0.833 0.000 1.213 654 R HN 0.539 nan 8.270 nan 0.000 0.468 655 Q N 1.272 121.119 119.800 0.078 0.000 2.397 655 Q HA 0.507 4.847 4.340 -0.000 0.000 0.275 655 Q C -1.689 174.593 176.000 0.469 0.000 1.090 655 Q CA -0.303 55.643 55.803 0.238 0.000 0.809 655 Q CB 2.743 31.569 28.738 0.147 0.000 1.362 655 Q HN 0.622 nan 8.270 nan 0.000 0.431 656 S N 2.335 118.234 115.700 0.333 0.000 2.535 656 S HA 0.382 4.852 4.470 -0.000 0.000 0.272 656 S C -0.396 174.278 174.600 0.122 0.000 1.149 656 S CA -0.500 57.823 58.200 0.204 0.000 0.888 656 S CB 0.965 64.079 63.200 -0.142 0.000 1.110 656 S HN 0.684 nan 8.310 nan 0.000 0.463 657 N N 1.912 120.670 118.700 0.097 0.000 2.515 657 N HA 0.058 4.798 4.740 -0.000 0.000 0.185 657 N C -0.364 175.059 175.510 -0.145 0.000 1.109 657 N CA 0.572 53.559 53.050 -0.104 0.000 0.903 657 N CB -0.121 38.220 38.487 -0.243 0.000 0.969 657 N HN 0.607 nan 8.380 nan 0.000 0.450 658 H N 0.412 119.522 119.070 0.068 0.000 2.519 658 H HA 0.093 4.649 4.556 -0.000 0.000 0.316 658 H C 0.854 176.095 175.328 -0.145 0.000 1.065 658 H CA -0.237 55.800 56.048 -0.018 0.000 1.264 658 H CB 1.969 31.639 29.762 -0.153 0.000 1.413 658 H HN 0.183 nan 8.280 nan 0.000 0.465 659 E N 3.397 123.407 120.200 -0.316 0.000 2.033 659 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 659 E C 2.101 178.469 176.600 -0.386 0.000 1.011 659 E CA 1.542 57.532 56.400 -0.684 0.000 0.815 659 E CB -0.183 29.003 29.700 -0.857 0.000 0.755 659 E HN 0.903 nan 8.360 nan 0.000 0.451 660 G N 0.265 108.891 108.800 -0.289 0.000 2.448 660 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.219 660 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.219 660 G C 1.400 176.101 174.900 -0.331 0.000 1.127 660 G CA 0.943 45.884 45.100 -0.264 0.000 0.766 660 G HN 0.420 nan 8.290 nan 0.000 0.552 661 E N -0.051 119.907 120.200 -0.404 0.000 2.086 661 E HA 0.029 4.379 4.350 -0.000 0.000 0.190 661 E C 2.457 178.480 176.600 -0.961 0.000 0.975 661 E CA -0.005 55.973 56.400 -0.703 0.000 0.813 661 E CB -0.161 29.050 29.700 -0.814 0.000 0.768 661 E HN 0.414 nan 8.360 nan 0.000 0.457 662 L N 0.691 121.520 121.223 -0.657 0.000 2.043 662 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 662 L C 2.563 179.301 176.870 -0.219 0.000 1.075 662 L CA 1.003 55.660 54.840 -0.305 0.000 0.752 662 L CB -0.677 41.306 42.059 -0.125 0.000 0.891 662 L HN 0.089 nan 8.230 nan 0.000 0.432 663 V N -0.027 119.708 119.914 -0.297 0.000 2.231 663 V HA -0.366 3.754 4.120 -0.000 0.000 0.248 663 V C 2.264 178.071 176.094 -0.478 0.000 1.054 663 V CA 2.260 64.348 62.300 -0.353 0.000 1.015 663 V CB -0.565 31.035 31.823 -0.371 0.000 0.638 663 V HN 0.455 nan 8.190 nan 0.000 0.444 664 D N -1.155 118.987 120.400 -0.430 0.000 2.116 664 D HA -0.195 4.445 4.640 -0.000 0.000 0.193 664 D C 1.950 178.244 176.300 -0.009 0.000 0.998 664 D CA 1.386 55.215 54.000 -0.284 0.000 0.836 664 D CB -0.308 40.354 40.800 -0.229 0.000 0.951 664 D HN 0.539 nan 8.370 nan 0.000 0.449 665 W N 0.899 122.125 121.300 -0.124 0.000 2.338 665 W HA -0.035 4.625 4.660 -0.000 0.000 0.304 665 W C 2.438 178.895 176.519 -0.103 0.000 1.212 665 W CA 0.008 57.291 57.345 -0.104 0.000 1.264 665 W CB -1.276 28.121 29.460 -0.106 0.000 1.142 665 W HN 0.041 nan 8.180 nan 0.000 0.512 666 I N -0.951 119.680 120.570 0.101 0.000 2.286 666 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 666 I C 2.436 178.645 176.117 0.154 0.000 1.115 666 I CA 1.563 62.911 61.300 0.079 0.000 1.392 666 I CB -0.634 37.396 38.000 0.051 0.000 1.065 666 I HN 0.049 nan 8.210 nan 0.000 0.418 667 H N -0.328 118.765 119.070 0.037 0.000 2.321 667 H HA -0.234 4.322 4.556 -0.000 0.000 0.300 667 H C 2.221 177.577 175.328 0.047 0.000 1.087 667 H CA 1.390 57.457 56.048 0.032 0.000 1.319 667 H CB -0.020 29.757 29.762 0.024 0.000 1.379 667 H HN 0.387 nan 8.280 nan 0.000 0.501 668 E N 1.205 121.526 120.200 0.201 0.000 2.086 668 E HA -0.263 4.087 4.350 -0.000 0.000 0.200 668 E C 2.421 179.096 176.600 0.126 0.000 1.012 668 E CA 1.234 57.720 56.400 0.144 0.000 0.812 668 E CB -0.132 29.649 29.700 0.136 0.000 0.743 668 E HN 0.446 nan 8.360 nan 0.000 0.453 669 A N 1.331 124.164 122.820 0.023 0.000 1.883 669 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 669 A C 2.243 179.897 177.584 0.115 0.000 1.186 669 A CA 1.785 53.828 52.037 0.010 0.000 0.624 669 A CB -0.772 18.143 19.000 -0.142 0.000 0.822 669 A HN 0.345 nan 8.150 nan 0.000 0.444 670 R N -0.514 120.040 120.500 0.090 0.000 2.159 670 R HA -0.219 4.121 4.340 -0.000 0.000 0.252 670 R C 1.944 178.288 176.300 0.074 0.000 1.144 670 R CA 2.217 58.361 56.100 0.072 0.000 0.961 670 R CB -0.440 29.891 30.300 0.053 0.000 0.877 670 R HN 0.590 nan 8.270 nan 0.000 0.444 671 L N -0.774 120.503 121.223 0.091 0.000 2.102 671 L HA -0.055 4.285 4.340 -0.000 0.000 0.202 671 L C 1.451 178.377 176.870 0.094 0.000 1.076 671 L CA 0.984 55.871 54.840 0.079 0.000 0.761 671 L CB -0.243 41.860 42.059 0.074 0.000 0.921 671 L HN 0.206 nan 8.230 nan 0.000 0.444 672 N N -2.259 116.542 118.700 0.168 0.000 2.197 672 N HA 0.082 4.822 4.740 -0.000 0.000 0.201 672 N C -0.242 175.277 175.510 0.015 0.000 1.148 672 N CA 0.154 53.282 53.050 0.129 0.000 0.883 672 N CB 0.440 39.039 38.487 0.188 0.000 1.012 672 N HN 0.272 nan 8.380 nan 0.000 0.507 673 H N -1.558 117.523 119.070 0.019 0.000 2.771 673 H HA 0.272 4.828 4.556 -0.000 0.000 0.367 673 H C 0.793 176.132 175.328 0.019 0.000 1.172 673 H CA -1.162 54.896 56.048 0.017 0.000 1.186 673 H CB 1.437 31.208 29.762 0.016 0.000 1.790 673 H HN 0.053 nan 8.280 nan 0.000 0.556 674 C N -0.126 119.242 119.300 0.112 0.000 2.697 674 C HA 0.717 5.177 4.460 -0.000 0.000 0.267 674 C C 0.866 175.902 174.990 0.077 0.000 1.278 674 C CA 0.528 59.589 59.018 0.071 0.000 1.708 674 C CB -1.302 26.462 27.740 0.039 0.000 1.860 674 C HN 0.933 nan 8.230 nan 0.000 0.589 675 G N 0.027 108.889 108.800 0.102 0.000 2.325 675 G HA2 0.453 4.413 3.960 -0.000 0.000 0.297 675 G HA3 0.453 4.413 3.960 -0.000 0.000 0.297 675 G C -1.753 173.185 174.900 0.063 0.000 1.448 675 G CA -0.739 44.403 45.100 0.070 0.000 0.838 675 G HN 0.312 nan 8.290 nan 0.000 0.579 676 I N 0.570 121.162 120.570 0.037 0.000 2.406 676 I HA 0.485 4.655 4.170 -0.000 0.000 0.290 676 I C -0.131 175.993 176.117 0.012 0.000 0.999 676 I CA -1.169 60.142 61.300 0.018 0.000 1.124 676 I CB 2.019 40.022 38.000 0.006 0.000 1.289 676 I HN 0.229 nan 8.210 nan 0.000 0.441 677 V N 7.294 127.216 119.914 0.014 0.000 2.472 677 V HA 0.519 4.639 4.120 -0.000 0.000 0.290 677 V C -0.169 175.909 176.094 -0.027 0.000 1.037 677 V CA -0.590 61.710 62.300 0.001 0.000 0.908 677 V CB 2.101 33.956 31.823 0.054 0.000 0.985 677 V HN 0.570 nan 8.190 nan 0.000 0.454 678 I N 4.061 124.586 120.570 -0.075 0.000 2.649 678 I HA 0.439 4.609 4.170 -0.000 0.000 0.289 678 I C -1.334 174.685 176.117 -0.163 0.000 1.222 678 I CA -0.452 60.799 61.300 -0.081 0.000 1.046 678 I CB 2.102 40.077 38.000 -0.042 0.000 1.272 678 I HN 0.688 nan 8.210 nan 0.000 0.425 679 N N 9.389 128.004 118.700 -0.142 0.000 2.621 679 N HA 0.443 5.183 4.740 -0.000 0.000 0.237 679 N C -2.249 173.226 175.510 -0.059 0.000 0.997 679 N CA -2.514 50.426 53.050 -0.182 0.000 0.918 679 N CB 1.411 39.802 38.487 -0.160 0.000 1.122 679 N HN 0.283 nan 8.380 nan 0.000 0.510 680 P HA 0.033 nan 4.420 nan 0.000 0.234 680 P C 0.578 177.890 177.300 0.020 0.000 1.167 680 P CA 0.692 63.806 63.100 0.023 0.000 0.763 680 P CB 0.017 31.739 31.700 0.037 0.000 0.835 681 A N 0.736 123.570 122.820 0.022 0.000 5.578 681 A HA -0.291 4.029 4.320 -0.000 0.000 0.312 681 A C 1.958 179.506 177.584 -0.061 0.000 1.861 681 A CA 1.935 53.973 52.037 0.001 0.000 0.719 681 A CB -2.105 16.853 19.000 -0.070 0.000 1.323 681 A HN 0.300 nan 8.150 nan 0.000 0.387 682 A N -2.756 119.991 122.820 -0.120 0.000 2.066 682 A HA 0.192 4.512 4.320 -0.000 0.000 0.218 682 A C 1.748 179.310 177.584 -0.037 0.000 1.157 682 A CA 1.875 53.896 52.037 -0.027 0.000 0.670 682 A CB -0.589 18.366 19.000 -0.073 0.000 0.804 682 A HN 0.894 nan 8.150 nan 0.000 0.453 683 Y N 0.552 120.838 120.300 -0.024 0.000 2.639 683 Y HA -0.140 4.410 4.550 -0.000 0.000 0.297 683 Y C 2.578 178.443 175.900 -0.057 0.000 1.151 683 Y CA 0.333 58.420 58.100 -0.022 0.000 1.335 683 Y CB -0.035 38.404 38.460 -0.035 0.000 0.994 683 Y HN 0.332 nan 8.280 nan 0.000 0.548 684 S N -0.874 114.772 115.700 -0.089 0.000 2.382 684 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 684 S C 1.187 175.642 174.600 -0.242 0.000 1.027 684 S CA 1.206 59.270 58.200 -0.228 0.000 0.991 684 S CB -0.269 62.713 63.200 -0.362 0.000 0.823 684 S HN 0.604 nan 8.310 nan 0.000 0.469 685 H N 0.223 119.364 119.070 0.118 0.000 2.551 685 H HA 0.229 4.785 4.556 -0.000 0.000 0.271 685 H C 1.852 177.320 175.328 0.233 0.000 0.984 685 H CA 1.361 57.447 56.048 0.064 0.000 1.164 685 H CB 0.003 29.851 29.762 0.143 0.000 1.437 685 H HN 0.610 nan 8.280 nan 0.000 0.550 686 T N -3.638 111.156 114.554 0.400 0.000 2.992 686 T HA 0.112 4.462 4.350 -0.000 0.000 0.255 686 T C 0.936 175.783 174.700 0.245 0.000 0.938 686 T CA -0.229 62.098 62.100 0.379 0.000 0.895 686 T CB -0.013 69.022 68.868 0.277 0.000 1.221 686 T HN -0.013 nan 8.240 nan 0.000 0.512 687 S N 1.738 117.551 115.700 0.188 0.000 2.835 687 S HA 0.440 4.910 4.470 -0.000 0.000 0.286 687 S C 1.135 175.597 174.600 -0.230 0.000 1.194 687 S CA -0.523 57.648 58.200 -0.048 0.000 1.031 687 S CB 0.125 63.312 63.200 -0.023 0.000 1.216 687 S HN 0.308 nan 8.310 nan 0.000 0.502 688 V N 4.518 124.165 119.914 -0.444 0.000 2.667 688 V HA -0.093 4.027 4.120 -0.000 0.000 0.252 688 V C 2.601 178.567 176.094 -0.214 0.000 1.065 688 V CA 1.672 63.699 62.300 -0.455 0.000 1.083 688 V CB -1.142 30.405 31.823 -0.460 0.000 0.692 688 V HN 0.839 nan 8.190 nan 0.000 0.468 689 A N 0.924 123.632 122.820 -0.186 0.000 1.869 689 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 689 A C 2.178 179.694 177.584 -0.114 0.000 1.203 689 A CA 2.474 54.424 52.037 -0.145 0.000 0.638 689 A CB -0.663 18.229 19.000 -0.180 0.000 0.831 689 A HN 0.477 nan 8.150 nan 0.000 0.450 690 I N -0.807 119.691 120.570 -0.121 0.000 2.163 690 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 690 I C 2.501 178.604 176.117 -0.024 0.000 1.085 690 I CA 1.616 62.873 61.300 -0.072 0.000 1.347 690 I CB -0.542 37.425 38.000 -0.055 0.000 1.044 690 I HN 0.486 nan 8.210 nan 0.000 0.408 691 L N 1.234 122.448 121.223 -0.016 0.000 1.978 691 L HA -0.303 4.037 4.340 -0.000 0.000 0.218 691 L C 1.982 178.857 176.870 0.009 0.000 1.075 691 L CA 2.178 57.028 54.840 0.015 0.000 0.767 691 L CB -1.016 41.058 42.059 0.025 0.000 0.890 691 L HN 0.185 nan 8.230 nan 0.000 0.434 692 D N -0.356 120.034 120.400 -0.016 0.000 2.178 692 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 692 D C 2.196 178.516 176.300 0.033 0.000 0.980 692 D CA 1.403 55.404 54.000 0.001 0.000 0.842 692 D CB -0.173 40.617 40.800 -0.017 0.000 0.948 692 D HN 0.561 nan 8.370 nan 0.000 0.472 693 A N 0.460 123.302 122.820 0.038 0.000 1.908 693 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 693 A C 2.357 179.996 177.584 0.091 0.000 1.181 693 A CA 1.066 53.163 52.037 0.100 0.000 0.627 693 A CB -0.703 18.312 19.000 0.025 0.000 0.818 693 A HN 0.241 nan 8.150 nan 0.000 0.445 694 L N -0.712 120.541 121.223 0.050 0.000 2.072 694 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 694 L C 2.231 179.125 176.870 0.039 0.000 1.079 694 L CA 0.895 55.762 54.840 0.045 0.000 0.752 694 L CB -0.779 41.301 42.059 0.035 0.000 0.906 694 L HN 0.289 nan 8.230 nan 0.000 0.436 695 N N 0.300 119.021 118.700 0.035 0.000 2.144 695 N HA -0.226 4.514 4.740 -0.000 0.000 0.195 695 N C 1.823 177.346 175.510 0.021 0.000 1.006 695 N CA 2.211 55.278 53.050 0.028 0.000 0.880 695 N CB -0.677 37.824 38.487 0.023 0.000 1.018 695 N HN 0.487 nan 8.380 nan 0.000 0.443 696 T N -3.117 111.451 114.554 0.024 0.000 3.077 696 T HA -0.038 4.312 4.350 -0.000 0.000 0.269 696 T C 1.358 176.060 174.700 0.003 0.000 1.146 696 T CA 0.425 62.526 62.100 0.001 0.000 1.091 696 T CB -0.638 68.212 68.868 -0.030 0.000 0.892 696 T HN 0.153 nan 8.240 nan 0.000 0.533 697 C N 3.340 122.652 119.300 0.021 0.000 2.447 697 C HA 0.297 4.757 4.460 -0.000 0.000 0.402 697 C C -0.133 174.870 174.990 0.021 0.000 1.356 697 C CA -1.511 57.522 59.018 0.026 0.000 1.712 697 C CB -2.042 25.721 27.740 0.038 0.000 2.540 697 C HN 0.504 nan 8.230 nan 0.000 0.593 698 D N 0.553 120.961 120.400 0.014 0.000 2.493 698 D HA 0.370 5.010 4.640 -0.000 0.000 0.240 698 D C 1.329 177.638 176.300 0.016 0.000 1.142 698 D CA 1.460 55.468 54.000 0.013 0.000 0.872 698 D CB 0.279 41.084 40.800 0.008 0.000 1.173 698 D HN 0.597 nan 8.370 nan 0.000 0.467 699 G N 1.080 109.890 108.800 0.016 0.000 2.168 699 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.263 699 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.263 699 G C -0.011 174.901 174.900 0.020 0.000 0.977 699 G CA -0.110 45.000 45.100 0.017 0.000 0.659 699 G HN 0.465 nan 8.290 nan 0.000 0.533 700 L N 2.706 123.944 121.223 0.024 0.000 2.257 700 L HA 0.520 4.860 4.340 -0.000 0.000 0.290 700 L C -1.532 175.354 176.870 0.027 0.000 1.044 700 L CA -2.303 52.555 54.840 0.030 0.000 0.810 700 L CB 0.865 42.945 42.059 0.036 0.000 1.193 700 L HN -0.031 nan 8.230 nan 0.000 0.425 701 P HA 0.053 nan 4.420 nan 0.000 0.267 701 P C -1.035 176.278 177.300 0.022 0.000 1.209 701 P CA 0.029 63.141 63.100 0.021 0.000 0.763 701 P CB 0.904 32.615 31.700 0.019 0.000 0.816 702 V N 4.974 124.899 119.914 0.017 0.000 2.487 702 V HA 0.282 4.402 4.120 -0.000 0.000 0.298 702 V C 0.241 176.337 176.094 0.004 0.000 1.028 702 V CA -0.708 61.599 62.300 0.013 0.000 0.860 702 V CB 2.303 34.136 31.823 0.016 0.000 0.991 702 V HN 0.272 nan 8.190 nan 0.000 0.427 703 V N 4.168 124.078 119.914 -0.007 0.000 2.448 703 V HA 0.434 4.554 4.120 -0.000 0.000 0.295 703 V C -0.027 176.031 176.094 -0.060 0.000 1.025 703 V CA -0.619 61.669 62.300 -0.020 0.000 0.859 703 V CB 1.801 33.619 31.823 -0.009 0.000 0.988 703 V HN 0.962 nan 8.190 nan 0.000 0.431 704 E N 3.777 123.932 120.200 -0.075 0.000 2.249 704 E HA 0.599 4.949 4.350 -0.000 0.000 0.280 704 E C -1.586 174.864 176.600 -0.250 0.000 1.016 704 E CA -0.411 55.895 56.400 -0.158 0.000 0.830 704 E CB 1.859 31.493 29.700 -0.110 0.000 1.081 704 E HN 0.461 nan 8.360 nan 0.000 0.395 705 V N 5.621 125.282 119.914 -0.421 0.000 2.487 705 V HA 0.280 4.400 4.120 -0.000 0.000 0.298 705 V C -0.857 174.841 176.094 -0.660 0.000 1.028 705 V CA -0.768 61.245 62.300 -0.478 0.000 0.860 705 V CB 1.593 33.056 31.823 -0.600 0.000 0.991 705 V HN 0.696 nan 8.190 nan 0.000 0.427 706 H N 5.165 124.179 119.070 -0.093 0.000 2.505 706 H HA 0.484 5.040 4.556 -0.000 0.000 0.338 706 H C 0.841 176.171 175.328 0.004 0.000 1.057 706 H CA -0.580 55.450 56.048 -0.031 0.000 1.202 706 H CB 2.415 32.169 29.762 -0.013 0.000 1.466 706 H HN 0.483 nan 8.280 nan 0.000 0.499 707 I N 1.139 121.820 120.570 0.185 0.000 2.179 707 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 707 I C 1.375 177.569 176.117 0.127 0.000 1.088 707 I CA 1.013 62.425 61.300 0.187 0.000 1.357 707 I CB -0.002 38.208 38.000 0.350 0.000 1.051 707 I HN 0.399 nan 8.210 nan 0.000 0.409 708 S N 0.985 116.758 115.700 0.122 0.000 2.652 708 S HA 0.168 4.638 4.470 -0.000 0.000 0.270 708 S C -0.034 174.575 174.600 0.016 0.000 1.243 708 S CA -0.718 57.467 58.200 -0.024 0.000 0.999 708 S CB 1.490 64.604 63.200 -0.144 0.000 0.973 708 S HN 0.220 nan 8.310 nan 0.000 0.544 709 N N 0.998 119.681 118.700 -0.029 0.000 2.469 709 N HA 0.207 4.947 4.740 -0.000 0.000 0.239 709 N C 0.902 176.338 175.510 -0.124 0.000 1.053 709 N CA -0.877 52.152 53.050 -0.035 0.000 0.937 709 N CB -0.181 38.313 38.487 0.011 0.000 1.163 709 N HN 0.732 nan 8.380 nan 0.000 0.509 710 I N 0.057 120.467 120.570 -0.267 0.000 3.083 710 I HA -0.064 4.106 4.170 -0.000 0.000 0.273 710 I C 0.490 176.443 176.117 -0.273 0.000 1.297 710 I CA 0.969 62.081 61.300 -0.313 0.000 1.452 710 I CB -0.216 37.510 38.000 -0.457 0.000 1.078 710 I HN 0.400 nan 8.210 nan 0.000 0.484 711 H N 0.726 119.679 119.070 -0.195 0.000 2.539 711 H HA 0.193 4.749 4.556 -0.000 0.000 0.269 711 H C 1.210 176.280 175.328 -0.430 0.000 0.980 711 H CA 0.402 56.139 56.048 -0.519 0.000 1.152 711 H CB 0.393 29.961 29.762 -0.323 0.000 1.407 711 H HN 0.586 nan 8.280 nan 0.000 0.564 712 Q N 0.118 119.870 119.800 -0.080 0.000 2.281 712 Q HA 0.150 4.490 4.340 -0.000 0.000 0.215 712 Q C 0.653 176.688 176.000 0.060 0.000 0.867 712 Q CA -0.069 55.729 55.803 -0.008 0.000 0.940 712 Q CB 0.988 29.710 28.738 -0.026 0.000 1.111 712 Q HN 0.321 nan 8.270 nan 0.000 0.513 713 R N 0.061 120.624 120.500 0.105 0.000 2.751 713 R HA 0.304 4.644 4.340 -0.000 0.000 0.217 713 R C -0.378 175.844 176.300 -0.131 0.000 1.436 713 R CA -0.859 55.222 56.100 -0.032 0.000 1.006 713 R CB 0.137 30.354 30.300 -0.139 0.000 2.065 713 R HN -0.049 nan 8.270 nan 0.000 0.525 714 E N 2.046 122.023 120.200 -0.371 0.000 2.502 714 E HA -0.052 4.298 4.350 -0.000 0.000 0.261 714 E C -1.863 174.203 176.600 -0.890 0.000 0.974 714 E CA -0.649 55.409 56.400 -0.570 0.000 0.936 714 E CB 0.036 29.303 29.700 -0.721 0.000 0.926 714 E HN 0.262 nan 8.360 nan 0.000 0.459 715 P HA -0.211 nan 4.420 nan 0.000 0.216 715 P C 0.989 177.968 177.300 -0.535 0.000 1.150 715 P CA 1.139 63.701 63.100 -0.896 0.000 0.843 715 P CB -0.090 31.394 31.700 -0.360 0.000 0.787 716 F N 0.002 119.762 119.950 -0.317 0.000 2.333 716 F HA -0.035 4.492 4.527 -0.000 0.000 0.300 716 F C 1.819 177.388 175.800 -0.385 0.000 1.083 716 F CA 0.818 58.679 58.000 -0.232 0.000 1.395 716 F CB -1.225 37.670 39.000 -0.174 0.000 1.056 716 F HN -0.247 nan 8.300 nan 0.000 0.529 717 R N -0.125 119.767 120.500 -1.014 0.000 2.189 717 R HA -0.064 4.276 4.340 -0.000 0.000 0.218 717 R C 1.930 178.056 176.300 -0.290 0.000 1.074 717 R CA 1.220 56.750 56.100 -0.949 0.000 0.991 717 R CB -0.806 29.029 30.300 -0.775 0.000 0.883 717 R HN 0.568 nan 8.270 nan 0.000 0.457 718 H N -1.223 117.693 119.070 -0.257 0.000 2.421 718 H HA -0.090 4.466 4.556 -0.000 0.000 0.298 718 H C 0.764 176.137 175.328 0.076 0.000 1.087 718 H CA 0.498 56.505 56.048 -0.068 0.000 1.330 718 H CB 0.093 29.861 29.762 0.010 0.000 1.388 718 H HN 0.196 nan 8.280 nan 0.000 0.526 719 H N 0.463 119.605 119.070 0.121 0.000 2.458 719 H HA 0.276 4.832 4.556 -0.000 0.000 0.330 719 H C -0.921 174.483 175.328 0.127 0.000 1.111 719 H CA -0.371 55.724 56.048 0.078 0.000 1.245 719 H CB 1.630 31.382 29.762 -0.017 0.000 1.456 719 H HN 0.065 nan 8.280 nan 0.000 0.488 720 S N 4.598 119.990 115.700 -0.514 0.000 2.647 720 S HA 0.166 4.636 4.470 -0.000 0.000 0.300 720 S C 0.187 174.458 174.600 -0.549 0.000 1.129 720 S CA -0.682 57.242 58.200 -0.460 0.000 1.029 720 S CB 0.699 63.839 63.200 -0.100 0.000 1.007 720 S HN 0.660 nan 8.310 nan 0.000 0.484 721 Y N 3.275 123.348 120.300 -0.378 0.000 2.128 721 Y HA -0.185 4.365 4.550 -0.000 0.000 0.284 721 Y C 2.574 178.468 175.900 -0.011 0.000 1.154 721 Y CA 1.832 59.880 58.100 -0.087 0.000 1.149 721 Y CB -0.501 37.951 38.460 -0.014 0.000 0.976 721 Y HN 0.607 nan 8.280 nan 0.000 0.505 722 V N -0.613 119.394 119.914 0.154 0.000 2.363 722 V HA -0.386 3.734 4.120 -0.000 0.000 0.254 722 V C 2.096 178.241 176.094 0.084 0.000 1.074 722 V CA 2.187 64.545 62.300 0.096 0.000 1.069 722 V CB -0.925 30.932 31.823 0.057 0.000 0.659 722 V HN 0.399 nan 8.190 nan 0.000 0.455 723 S N -0.619 115.132 115.700 0.086 0.000 2.442 723 S HA -0.212 4.258 4.470 -0.000 0.000 0.236 723 S C 1.868 176.523 174.600 0.092 0.000 1.007 723 S CA 1.131 59.385 58.200 0.089 0.000 0.965 723 S CB -0.314 62.950 63.200 0.108 0.000 0.773 723 S HN 0.731 nan 8.310 nan 0.000 0.504 724 Q N 0.413 120.281 119.800 0.114 0.000 2.291 724 Q HA -0.076 4.264 4.340 -0.000 0.000 0.206 724 Q C 2.192 178.244 176.000 0.086 0.000 0.976 724 Q CA 1.100 56.973 55.803 0.117 0.000 0.875 724 Q CB -0.104 28.737 28.738 0.172 0.000 0.927 724 Q HN 0.335 nan 8.270 nan 0.000 0.450 725 R N 0.714 121.260 120.500 0.076 0.000 2.243 725 R HA 0.230 4.570 4.340 -0.000 0.000 0.193 725 R C -0.015 176.310 176.300 0.043 0.000 0.933 725 R CA 0.764 56.897 56.100 0.056 0.000 1.105 725 R CB -0.339 29.992 30.300 0.052 0.000 1.169 725 R HN 0.052 nan 8.270 nan 0.000 0.599 726 A N 2.289 125.133 122.820 0.041 0.000 2.600 726 A HA -0.097 4.223 4.320 -0.000 0.000 0.244 726 A C 0.286 177.887 177.584 0.028 0.000 1.016 726 A CA 0.891 52.945 52.037 0.028 0.000 0.778 726 A CB -0.105 18.909 19.000 0.023 0.000 0.920 726 A HN 0.572 nan 8.150 nan 0.000 0.513 727 D N 2.145 122.557 120.400 0.020 0.000 2.144 727 D HA -0.023 4.617 4.640 -0.000 0.000 0.199 727 D C 1.026 177.336 176.300 0.017 0.000 0.984 727 D CA 1.947 55.958 54.000 0.018 0.000 0.834 727 D CB 0.118 40.926 40.800 0.014 0.000 0.955 727 D HN 0.712 nan 8.370 nan 0.000 0.465 728 G N -0.246 108.562 108.800 0.014 0.000 2.563 728 G HA2 0.503 4.463 3.960 -0.000 0.000 0.302 728 G HA3 0.503 4.463 3.960 -0.000 0.000 0.302 728 G C -1.137 173.772 174.900 0.017 0.000 1.301 728 G CA -0.469 44.640 45.100 0.015 0.000 0.965 728 G HN -0.044 nan 8.290 nan 0.000 0.480 729 V N 0.462 120.396 119.914 0.033 0.000 2.540 729 V HA 0.625 4.745 4.120 -0.000 0.000 0.302 729 V C -0.244 175.883 176.094 0.055 0.000 1.035 729 V CA -0.880 61.446 62.300 0.042 0.000 0.873 729 V CB 1.433 33.319 31.823 0.106 0.000 0.992 729 V HN 0.572 nan 8.190 nan 0.000 0.428 730 V N 3.160 123.092 119.914 0.031 0.000 2.459 730 V HA 0.935 5.055 4.120 -0.000 0.000 0.295 730 V C 0.265 176.407 176.094 0.079 0.000 1.029 730 V CA -0.252 62.093 62.300 0.074 0.000 0.874 730 V CB 1.536 33.420 31.823 0.101 0.000 0.985 730 V HN 1.158 nan 8.190 nan 0.000 0.438 731 A N 2.788 125.687 122.820 0.131 0.000 2.486 731 A HA 0.767 5.087 4.320 -0.000 0.000 0.300 731 A C 0.725 178.380 177.584 0.119 0.000 1.048 731 A CA -0.030 52.096 52.037 0.149 0.000 0.696 731 A CB 1.567 20.691 19.000 0.207 0.000 1.278 731 A HN 2.049 nan 8.150 nan 0.000 0.405 732 G N -0.343 108.513 108.800 0.093 0.000 2.180 732 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.263 732 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.263 732 G C 0.709 175.650 174.900 0.067 0.000 0.989 732 G CA 0.707 45.844 45.100 0.062 0.000 0.692 732 G HN 1.354 nan 8.290 nan 0.000 0.526 733 C N 1.115 120.461 119.300 0.077 0.000 2.525 733 C HA 0.604 5.064 4.460 -0.000 0.000 0.313 733 C C 2.019 177.007 174.990 -0.003 0.000 1.311 733 C CA 0.132 59.189 59.018 0.065 0.000 1.725 733 C CB -1.542 26.275 27.740 0.128 0.000 1.926 733 C HN 1.838 nan 8.230 nan 0.000 0.595 734 G N 1.312 110.130 108.800 0.029 0.000 2.641 734 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 734 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 734 G C 0.813 175.765 174.900 0.087 0.000 1.315 734 G CA 0.461 45.592 45.100 0.051 0.000 0.907 734 G HN 1.076 nan 8.290 nan 0.000 0.572 735 V N -0.850 119.150 119.914 0.144 0.000 3.078 735 V HA -0.016 4.104 4.120 -0.000 0.000 0.265 735 V C 2.337 178.509 176.094 0.131 0.000 1.122 735 V CA 2.945 65.411 62.300 0.276 0.000 1.141 735 V CB -0.335 31.579 31.823 0.152 0.000 0.735 735 V HN 0.891 nan 8.190 nan 0.000 0.498 736 Q N 0.867 120.622 119.800 -0.075 0.000 2.234 736 Q HA -0.115 4.225 4.340 -0.000 0.000 0.206 736 Q C 2.103 177.764 176.000 -0.565 0.000 0.980 736 Q CA 1.950 57.553 55.803 -0.334 0.000 0.869 736 Q CB -0.643 27.837 28.738 -0.431 0.000 0.912 736 Q HN 0.759 nan 8.270 nan 0.000 0.436 737 G N -0.627 107.986 108.800 -0.310 0.000 2.432 737 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 737 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 737 G C 0.753 175.582 174.900 -0.118 0.000 1.135 737 G CA 0.749 45.717 45.100 -0.221 0.000 0.767 737 G HN 0.426 nan 8.290 nan 0.000 0.550 738 Y N 0.406 120.671 120.300 -0.059 0.000 2.102 738 Y HA -0.188 4.361 4.550 -0.000 0.000 0.280 738 Y C 3.045 178.950 175.900 0.009 0.000 1.178 738 Y CA 1.192 59.293 58.100 0.002 0.000 1.146 738 Y CB -0.572 37.908 38.460 0.033 0.000 0.968 738 Y HN 0.069 nan 8.280 nan 0.000 0.504 739 V N -0.313 119.671 119.914 0.117 0.000 2.295 739 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 739 V C 2.089 178.297 176.094 0.189 0.000 1.049 739 V CA 1.862 64.219 62.300 0.094 0.000 1.024 739 V CB -0.798 31.024 31.823 -0.001 0.000 0.648 739 V HN 0.417 nan 8.190 nan 0.000 0.447 740 F N 0.670 120.654 119.950 0.057 0.000 2.095 740 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 740 F C 2.536 178.331 175.800 -0.008 0.000 1.104 740 F CA 1.015 59.025 58.000 0.016 0.000 1.232 740 F CB -1.028 37.979 39.000 0.012 0.000 0.987 740 F HN 0.311 nan 8.300 nan 0.000 0.475 741 G N 0.271 109.184 108.800 0.188 0.000 2.476 741 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 741 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 741 G C 1.642 176.581 174.900 0.066 0.000 1.164 741 G CA 1.235 46.385 45.100 0.082 0.000 0.768 741 G HN 0.238 nan 8.290 nan 0.000 0.560 742 V N 0.480 120.444 119.914 0.083 0.000 2.427 742 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 742 V C 2.633 178.683 176.094 -0.074 0.000 1.051 742 V CA 2.146 64.468 62.300 0.038 0.000 1.048 742 V CB -0.465 31.406 31.823 0.080 0.000 0.666 742 V HN 0.466 nan 8.190 nan 0.000 0.456 743 E N -0.094 120.048 120.200 -0.097 0.000 2.070 743 E HA -0.308 4.042 4.350 -0.000 0.000 0.197 743 E C 2.412 178.930 176.600 -0.137 0.000 1.004 743 E CA 1.659 57.918 56.400 -0.236 0.000 0.805 743 E CB -0.172 29.499 29.700 -0.049 0.000 0.744 743 E HN 0.316 nan 8.360 nan 0.000 0.451 744 R N 0.894 121.367 120.500 -0.045 0.000 2.096 744 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 744 R C 1.978 178.262 176.300 -0.027 0.000 1.127 744 R CA 1.221 57.304 56.100 -0.028 0.000 0.968 744 R CB -0.397 29.901 30.300 -0.003 0.000 0.861 744 R HN 0.166 nan 8.270 nan 0.000 0.440 745 I N 0.496 121.053 120.570 -0.022 0.000 2.315 745 I HA -0.096 4.074 4.170 -0.000 0.000 0.248 745 I C 2.163 178.271 176.117 -0.015 0.000 1.117 745 I CA 1.412 62.708 61.300 -0.006 0.000 1.404 745 I CB -1.400 36.608 38.000 0.012 0.000 1.071 745 I HN 0.271 nan 8.210 nan 0.000 0.419 746 A N 0.977 123.765 122.820 -0.053 0.000 1.930 746 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 746 A C 2.590 180.161 177.584 -0.022 0.000 1.175 746 A CA 1.789 53.800 52.037 -0.043 0.000 0.627 746 A CB -0.642 18.284 19.000 -0.125 0.000 0.815 746 A HN 0.400 nan 8.150 nan 0.000 0.443 747 A N -0.170 122.628 122.820 -0.037 0.000 1.858 747 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 747 A C 2.187 179.770 177.584 -0.002 0.000 1.190 747 A CA 1.516 53.545 52.037 -0.013 0.000 0.617 747 A CB -0.647 18.342 19.000 -0.019 0.000 0.827 747 A HN 0.455 nan 8.150 nan 0.000 0.443 748 L N -1.093 120.127 121.223 -0.004 0.000 2.056 748 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 748 L C 3.031 179.907 176.870 0.009 0.000 1.078 748 L CA 1.131 55.973 54.840 0.003 0.000 0.749 748 L CB -0.422 41.640 42.059 0.004 0.000 0.901 748 L HN 0.473 nan 8.230 nan 0.000 0.433 749 A N -0.521 122.306 122.820 0.011 0.000 1.903 749 A HA 0.205 4.525 4.320 -0.000 0.000 0.213 749 A C 1.384 178.979 177.584 0.019 0.000 1.185 749 A CA 0.973 53.021 52.037 0.018 0.000 0.628 749 A CB -0.654 18.360 19.000 0.023 0.000 0.830 749 A HN 0.361 nan 8.150 nan 0.000 0.446 750 G N 0.000 108.812 108.800 0.021 0.000 5.446 750 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 750 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 750 G CA 0.000 45.115 45.100 0.025 0.000 0.502 750 G HN 0.000 nan 8.290 nan 0.000 0.925