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 1o77_1_A DATA FIRST_RESID 639 DATA SEQUENCE ICYDAFVSYS ERDAYWVENL MVQELENFNP PFKLCLHKRD FIPGKWIIDN DATA SEQUENCE IIDSIEKSHK TVFVLSENFV KSEWSKYELD FSHFRLFXXX XXAAILILLE DATA SEQUENCE PIEKKAIPQR FCKLRKIMNT KTYLEWPMDE AQREGFWVNL RAAIKS 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 639 I HA 0.000 nan 4.170 nan 0.000 0.288 639 I C 0.000 176.117 176.117 0.000 0.000 1.063 639 I CA 0.000 61.316 61.300 0.027 0.000 1.566 639 I CB 0.000 38.012 38.000 0.020 0.000 1.214 640 C N 1.548 120.840 119.300 -0.014 0.000 3.070 640 C HA 0.420 4.881 4.460 0.001 0.000 0.280 640 C C 0.596 175.428 174.990 -0.264 0.000 1.264 640 C CA 0.028 58.934 59.018 -0.185 0.000 1.690 640 C CB -0.972 26.543 27.740 -0.375 0.000 2.049 640 C HN 0.555 nan 8.230 nan 0.000 0.636 641 Y N 0.498 120.831 120.300 0.055 0.000 2.587 641 Y HA 0.361 4.912 4.550 0.001 0.000 0.337 641 Y C 1.059 177.035 175.900 0.126 0.000 1.065 641 Y CA -0.764 57.391 58.100 0.091 0.000 1.126 641 Y CB 0.681 39.202 38.460 0.102 0.000 1.279 641 Y HN -0.115 nan 8.280 nan 0.000 0.489 642 D N 0.466 121.074 120.400 0.346 0.000 2.216 642 D HA 0.246 4.887 4.640 0.001 0.000 0.208 642 D C -0.048 176.389 176.300 0.229 0.000 0.960 642 D CA 0.988 55.177 54.000 0.315 0.000 0.861 642 D CB 0.441 41.505 40.800 0.440 0.000 0.985 642 D HN 0.484 nan 8.370 nan 0.000 0.493 643 A N 0.071 122.997 122.820 0.176 0.000 2.574 643 A HA 0.452 4.772 4.320 0.001 0.000 0.297 643 A C -1.854 175.766 177.584 0.060 0.000 1.062 643 A CA -0.647 51.425 52.037 0.059 0.000 0.686 643 A CB 1.290 20.248 19.000 -0.070 0.000 1.285 643 A HN -0.005 nan 8.150 nan 0.000 0.403 644 F N 3.197 123.056 119.950 -0.151 0.000 2.308 644 F HA 0.584 5.112 4.527 0.001 0.000 0.370 644 F C -0.777 174.901 175.800 -0.204 0.000 1.100 644 F CA -1.226 56.651 58.000 -0.203 0.000 1.108 644 F CB 1.001 39.871 39.000 -0.218 0.000 1.293 644 F HN 0.285 nan 8.300 nan 0.000 0.478 645 V N 5.281 124.918 119.914 -0.460 0.000 2.408 645 V HA 0.257 4.377 4.120 0.001 0.000 0.267 645 V C 0.244 175.999 176.094 -0.565 0.000 1.047 645 V CA -0.305 61.729 62.300 -0.444 0.000 0.937 645 V CB 0.813 32.569 31.823 -0.113 0.000 0.999 645 V HN 0.809 nan 8.190 nan 0.000 0.472 646 S N 5.784 121.078 115.700 -0.678 0.000 2.448 646 S HA 0.729 5.200 4.470 0.001 0.000 0.320 646 S C -0.826 173.821 174.600 0.078 0.000 1.071 646 S CA -0.554 57.423 58.200 -0.371 0.000 1.113 646 S CB 0.141 62.978 63.200 -0.605 0.000 0.972 646 S HN 0.676 nan 8.310 nan 0.000 0.465 647 Y N 1.201 121.594 120.300 0.156 0.000 2.715 647 Y HA 0.793 5.344 4.550 0.001 0.000 0.331 647 Y C -0.200 175.790 175.900 0.150 0.000 1.197 647 Y CA -1.332 56.801 58.100 0.056 0.000 1.079 647 Y CB 0.691 39.125 38.460 -0.043 0.000 1.298 647 Y HN 0.373 nan 8.280 nan 0.000 0.477 648 S N 0.268 116.172 115.700 0.339 0.000 2.578 648 S HA 0.229 4.700 4.470 0.001 0.000 0.283 648 S C 0.671 175.394 174.600 0.205 0.000 1.195 648 S CA -0.512 57.817 58.200 0.214 0.000 1.050 648 S CB 1.036 64.411 63.200 0.291 0.000 1.012 648 S HN 0.779 nan 8.310 nan 0.000 0.511 649 E N 2.237 122.484 120.200 0.079 0.000 2.209 649 E HA -0.128 4.222 4.350 0.001 0.000 0.196 649 E C 1.853 178.535 176.600 0.137 0.000 0.993 649 E CA 0.732 57.197 56.400 0.109 0.000 0.819 649 E CB -0.067 29.658 29.700 0.042 0.000 0.745 649 E HN 0.515 nan 8.360 nan 0.000 0.477 650 R N 1.316 121.888 120.500 0.120 0.000 2.082 650 R HA -0.100 4.241 4.340 0.001 0.000 0.234 650 R C 0.746 177.111 176.300 0.108 0.000 1.136 650 R CA 1.587 57.746 56.100 0.098 0.000 0.935 650 R CB -0.137 30.213 30.300 0.083 0.000 0.842 650 R HN 0.052 nan 8.270 nan 0.000 0.430 651 D N 0.252 120.723 120.400 0.119 0.000 2.856 651 D HA 0.093 4.734 4.640 0.001 0.000 0.242 651 D C 0.615 176.984 176.300 0.116 0.000 1.226 651 D CA 0.481 54.530 54.000 0.082 0.000 0.855 651 D CB 0.472 41.267 40.800 -0.009 0.000 1.065 651 D HN 0.329 nan 8.370 nan 0.000 0.462 652 A N 0.462 123.379 122.820 0.161 0.000 1.832 652 A HA -0.240 4.081 4.320 0.001 0.000 0.214 652 A C 2.015 179.630 177.584 0.052 0.000 1.200 652 A CA 0.794 52.914 52.037 0.137 0.000 0.610 652 A CB -1.007 18.112 19.000 0.199 0.000 0.842 652 A HN 0.317 nan 8.150 nan 0.000 0.444 653 Y N -0.982 119.334 120.300 0.026 0.000 2.062 653 Y HA -0.363 4.188 4.550 0.001 0.000 0.273 653 Y C 2.215 178.109 175.900 -0.009 0.000 1.206 653 Y CA 2.362 60.471 58.100 0.014 0.000 1.125 653 Y CB -0.856 37.630 38.460 0.044 0.000 0.951 653 Y HN 0.536 nan 8.280 nan 0.000 0.501 654 W N -0.086 121.094 121.300 -0.200 0.000 2.333 654 W HA -0.252 4.408 4.660 0.001 0.000 0.316 654 W C 2.407 178.690 176.519 -0.393 0.000 1.215 654 W CA 3.188 60.335 57.345 -0.331 0.000 1.278 654 W CB -0.739 28.523 29.460 -0.330 0.000 1.154 654 W HN -0.069 nan 8.180 nan 0.000 0.486 655 V N 0.823 120.665 119.914 -0.121 0.000 2.255 655 V HA -0.329 3.792 4.120 0.001 0.000 0.247 655 V C 2.070 177.866 176.094 -0.497 0.000 1.051 655 V CA 2.492 64.544 62.300 -0.414 0.000 1.018 655 V CB -1.097 30.142 31.823 -0.973 0.000 0.641 655 V HN 0.252 nan 8.190 nan 0.000 0.445 656 E N 0.262 120.206 120.200 -0.427 0.000 2.076 656 E HA -0.107 4.244 4.350 0.001 0.000 0.190 656 E C 1.723 178.117 176.600 -0.344 0.000 0.979 656 E CA 1.098 57.317 56.400 -0.301 0.000 0.807 656 E CB -0.179 29.425 29.700 -0.160 0.000 0.761 656 E HN 0.571 nan 8.360 nan 0.000 0.454 657 N N -0.095 118.301 118.700 -0.506 0.000 2.299 657 N HA 0.033 4.774 4.740 0.001 0.000 0.187 657 N C 1.057 176.218 175.510 -0.581 0.000 1.099 657 N CA 0.431 53.132 53.050 -0.582 0.000 0.867 657 N CB 0.778 38.698 38.487 -0.945 0.000 0.974 657 N HN 0.073 nan 8.380 nan 0.000 0.477 658 L N -0.216 120.611 121.223 -0.661 0.000 2.638 658 L HA 0.307 4.647 4.340 0.001 0.000 0.195 658 L C 2.004 178.464 176.870 -0.683 0.000 1.065 658 L CA 0.506 54.971 54.840 -0.626 0.000 0.859 658 L CB -0.515 41.099 42.059 -0.742 0.000 1.269 658 L HN -0.069 nan 8.230 nan 0.000 0.484 659 M N -1.141 117.958 119.600 -0.835 0.000 2.099 659 M HA -0.149 4.332 4.480 0.001 0.000 0.262 659 M C 1.997 178.055 176.300 -0.404 0.000 1.067 659 M CA 1.828 56.786 55.300 -0.569 0.000 1.124 659 M CB 0.019 32.244 32.600 -0.624 0.000 1.353 659 M HN 0.088 nan 8.290 nan 0.000 0.410 660 V N 1.062 120.765 119.914 -0.353 0.000 2.255 660 V HA -0.322 3.799 4.120 0.001 0.000 0.247 660 V C 2.615 178.590 176.094 -0.198 0.000 1.051 660 V CA 2.285 64.456 62.300 -0.216 0.000 1.018 660 V CB -0.999 30.716 31.823 -0.179 0.000 0.641 660 V HN 0.624 nan 8.190 nan 0.000 0.445 661 Q N -0.234 119.411 119.800 -0.259 0.000 2.014 661 Q HA -0.270 4.071 4.340 0.001 0.000 0.207 661 Q C 2.315 178.164 176.000 -0.251 0.000 0.993 661 Q CA 1.983 57.653 55.803 -0.221 0.000 0.850 661 Q CB -0.329 28.261 28.738 -0.246 0.000 0.916 661 Q HN 0.592 nan 8.270 nan 0.000 0.417 662 E N 0.236 120.161 120.200 -0.459 0.000 2.171 662 E HA -0.153 4.198 4.350 0.001 0.000 0.197 662 E C 2.094 178.523 176.600 -0.287 0.000 0.997 662 E CA 0.962 56.993 56.400 -0.614 0.000 0.810 662 E CB -0.086 28.711 29.700 -1.504 0.000 0.738 662 E HN 0.406 nan 8.360 nan 0.000 0.467 663 L N -0.332 120.813 121.223 -0.129 0.000 2.388 663 L HA 0.036 4.376 4.340 0.001 0.000 0.209 663 L C 2.240 179.317 176.870 0.346 0.000 1.061 663 L CA 0.278 55.219 54.840 0.167 0.000 0.834 663 L CB 0.002 42.066 42.059 0.010 0.000 1.029 663 L HN -0.031 nan 8.230 nan 0.000 0.473 664 E N 0.218 120.503 120.200 0.142 0.000 2.076 664 E HA -0.112 4.239 4.350 0.001 0.000 0.190 664 E C 1.607 178.259 176.600 0.085 0.000 0.979 664 E CA 0.716 57.194 56.400 0.130 0.000 0.807 664 E CB 0.089 29.823 29.700 0.056 0.000 0.761 664 E HN 0.451 nan 8.360 nan 0.000 0.454 665 N N 0.580 119.307 118.700 0.045 0.000 2.270 665 N HA -0.086 4.654 4.740 0.001 0.000 0.181 665 N C 0.745 176.290 175.510 0.058 0.000 1.016 665 N CA 0.117 53.179 53.050 0.020 0.000 0.870 665 N CB -0.152 38.323 38.487 -0.019 0.000 0.979 665 N HN 0.010 nan 8.380 nan 0.000 0.431 666 F N 2.738 122.655 119.950 -0.055 0.000 2.641 666 F HA -0.119 4.408 4.527 0.001 0.000 0.350 666 F C 0.502 176.251 175.800 -0.086 0.000 1.120 666 F CA 0.012 57.979 58.000 -0.055 0.000 1.348 666 F CB 0.179 39.181 39.000 0.002 0.000 1.005 666 F HN -0.074 nan 8.300 nan 0.000 0.621 667 N N 5.865 124.056 118.700 -0.848 0.000 2.407 667 N HA 0.476 5.217 4.740 0.001 0.000 0.277 667 N C -2.722 172.150 175.510 -1.063 0.000 0.995 667 N CA -1.836 50.758 53.050 -0.759 0.000 0.903 667 N CB 1.161 39.420 38.487 -0.380 0.000 1.218 667 N HN 0.363 nan 8.380 nan 0.000 0.487 668 P HA 0.340 nan 4.420 nan 0.000 0.275 668 P C -2.821 174.166 177.300 -0.522 0.000 1.270 668 P CA -0.915 61.887 63.100 -0.496 0.000 0.791 668 P CB 0.123 31.613 31.700 -0.350 0.000 1.089 669 P HA 0.367 nan 4.420 nan 0.000 0.283 669 P C -1.046 176.140 177.300 -0.190 0.000 1.278 669 P CA -0.457 62.543 63.100 -0.167 0.000 0.834 669 P CB 0.904 32.566 31.700 -0.064 0.000 1.150 670 F N 0.076 120.079 119.950 0.087 0.000 2.450 670 F HA 0.397 4.924 4.527 0.001 0.000 0.332 670 F C 1.113 176.965 175.800 0.086 0.000 1.093 670 F CA -0.642 57.416 58.000 0.097 0.000 1.003 670 F CB 1.847 40.916 39.000 0.114 0.000 1.151 670 F HN -0.040 nan 8.300 nan 0.000 0.474 671 K N 4.366 124.961 120.400 0.324 0.000 2.253 671 K HA 0.534 4.855 4.320 0.001 0.000 0.277 671 K C -1.151 175.661 176.600 0.353 0.000 1.053 671 K CA -0.226 56.216 56.287 0.258 0.000 0.892 671 K CB 0.986 33.579 32.500 0.155 0.000 1.102 671 K HN 0.466 nan 8.250 nan 0.000 0.469 672 L N 2.492 123.907 121.223 0.320 0.000 2.346 672 L HA 0.446 4.787 4.340 0.001 0.000 0.276 672 L C -0.519 176.480 176.870 0.215 0.000 1.006 672 L CA -1.115 53.871 54.840 0.245 0.000 0.817 672 L CB 1.853 43.986 42.059 0.123 0.000 1.272 672 L HN 0.655 nan 8.230 nan 0.000 0.421 673 C N 4.929 124.206 119.300 -0.038 0.000 2.307 673 C HA 0.614 5.075 4.460 0.001 0.000 0.340 673 C C -0.055 174.996 174.990 0.101 0.000 1.275 673 C CA -0.554 58.315 59.018 -0.248 0.000 1.811 673 C CB -0.458 26.811 27.740 -0.786 0.000 2.372 673 C HN 0.629 nan 8.230 nan 0.000 0.531 674 L N 7.135 128.434 121.223 0.128 0.000 2.305 674 L HA 0.394 4.735 4.340 0.001 0.000 0.284 674 L C 1.162 178.025 176.870 -0.011 0.000 1.013 674 L CA -0.507 54.414 54.840 0.135 0.000 0.819 674 L CB 0.916 43.070 42.059 0.158 0.000 1.227 674 L HN 0.867 nan 8.230 nan 0.000 0.417 675 H N 3.904 122.814 119.070 -0.267 0.000 3.908 675 H HA -0.052 4.504 4.556 0.001 0.000 0.300 675 H C 0.449 175.340 175.328 -0.728 0.000 0.961 675 H CA 0.898 56.515 56.048 -0.718 0.000 0.902 675 H CB 0.494 29.886 29.762 -0.616 0.000 1.843 675 H HN 0.411 nan 8.280 nan 0.000 1.198 676 K N 1.375 121.350 120.400 -0.707 0.000 2.978 676 K HA -0.047 4.274 4.320 0.001 0.000 0.261 676 K C 0.704 177.190 176.600 -0.191 0.000 1.181 676 K CA 0.584 56.571 56.287 -0.500 0.000 1.164 676 K CB -0.019 32.117 32.500 -0.606 0.000 1.331 676 K HN 0.486 nan 8.250 nan 0.000 0.266 677 R N -0.413 120.029 120.500 -0.096 0.000 2.243 677 R HA 0.006 4.347 4.340 0.001 0.000 0.144 677 R C -0.542 175.789 176.300 0.052 0.000 0.877 677 R CA 0.132 56.251 56.100 0.031 0.000 2.070 677 R CB 0.784 31.158 30.300 0.124 0.000 1.527 677 R HN 0.112 nan 8.270 nan 0.000 0.483 678 D N 0.295 120.717 120.400 0.037 0.000 2.996 678 D HA 0.187 4.828 4.640 0.001 0.000 0.343 678 D C -1.094 175.371 176.300 0.275 0.000 1.574 678 D CA -0.220 53.857 54.000 0.128 0.000 0.773 678 D CB 0.217 41.099 40.800 0.137 0.000 1.241 678 D HN 0.047 nan 8.370 nan 0.000 0.469 679 F N 1.099 121.104 119.950 0.092 0.000 2.375 679 F HA 0.290 4.817 4.527 0.001 0.000 0.333 679 F C 1.183 177.009 175.800 0.044 0.000 1.104 679 F CA -0.849 57.191 58.000 0.066 0.000 1.149 679 F CB 1.143 40.200 39.000 0.095 0.000 1.190 679 F HN -0.135 nan 8.300 nan 0.000 0.533 680 I N 4.615 125.278 120.570 0.154 0.000 2.634 680 I HA 0.049 4.220 4.170 0.001 0.000 0.284 680 I C -1.359 174.773 176.117 0.024 0.000 1.124 680 I CA -2.535 58.796 61.300 0.052 0.000 1.417 680 I CB -0.300 37.687 38.000 -0.021 0.000 1.396 680 I HN 0.343 nan 8.210 nan 0.000 0.571 681 P HA 0.016 nan 4.420 nan 0.000 0.313 681 P C 0.946 178.201 177.300 -0.075 0.000 1.332 681 P CA 0.654 63.751 63.100 -0.004 0.000 0.777 681 P CB 0.169 31.869 31.700 -0.000 0.000 1.599 682 G N -0.368 108.375 108.800 -0.095 0.000 3.609 682 G HA2 -0.367 3.594 3.960 0.001 0.000 0.370 682 G HA3 -0.367 3.594 3.960 0.001 0.000 0.370 682 G C 0.220 174.906 174.900 -0.358 0.000 1.603 682 G CA 1.661 46.646 45.100 -0.191 0.000 1.576 682 G HN 0.687 nan 8.290 nan 0.000 0.800 683 K N 0.548 120.730 120.400 -0.363 0.000 2.591 683 K HA 0.033 4.354 4.320 0.001 0.000 0.280 683 K C 0.495 176.884 176.600 -0.350 0.000 0.964 683 K CA 0.577 56.584 56.287 -0.468 0.000 1.014 683 K CB 0.238 32.570 32.500 -0.279 0.000 0.877 683 K HN 0.389 nan 8.250 nan 0.000 0.502 684 W N 3.054 124.347 121.300 -0.011 0.000 2.161 684 W HA 0.038 4.699 4.660 0.001 0.000 0.344 684 W C 1.654 178.179 176.519 0.010 0.000 1.262 684 W CA -0.969 56.386 57.345 0.017 0.000 1.270 684 W CB -0.142 29.334 29.460 0.026 0.000 1.126 684 W HN 0.461 nan 8.180 nan 0.000 0.598 685 I N 2.496 123.251 120.570 0.308 0.000 2.053 685 I HA -0.371 3.799 4.170 0.001 0.000 0.236 685 I C 2.506 178.736 176.117 0.188 0.000 1.038 685 I CA 2.059 63.521 61.300 0.270 0.000 1.304 685 I CB -1.469 36.747 38.000 0.359 0.000 1.023 685 I HN 0.525 nan 8.210 nan 0.000 0.395 686 I N -0.484 120.239 120.570 0.255 0.000 2.285 686 I HA -0.350 3.820 4.170 0.001 0.000 0.253 686 I C 2.006 178.203 176.117 0.134 0.000 1.104 686 I CA 2.090 63.562 61.300 0.288 0.000 1.372 686 I CB -0.652 37.549 38.000 0.335 0.000 1.057 686 I HN 0.218 nan 8.210 nan 0.000 0.431 687 D N 1.638 122.094 120.400 0.093 0.000 2.084 687 D HA -0.161 4.479 4.640 0.001 0.000 0.196 687 D C 2.020 178.167 176.300 -0.256 0.000 0.985 687 D CA 1.462 55.443 54.000 -0.032 0.000 0.826 687 D CB -0.517 40.286 40.800 0.006 0.000 0.978 687 D HN 0.548 nan 8.370 nan 0.000 0.456 688 N N 1.058 119.511 118.700 -0.410 0.000 2.061 688 N HA -0.145 4.595 4.740 0.001 0.000 0.193 688 N C 2.241 177.090 175.510 -1.103 0.000 1.030 688 N CA 0.747 53.254 53.050 -0.906 0.000 0.856 688 N CB -0.310 37.293 38.487 -1.474 0.000 1.023 688 N HN 0.269 nan 8.380 nan 0.000 0.424 689 I N 1.481 121.594 120.570 -0.760 0.000 2.151 689 I HA -0.289 3.881 4.170 0.001 0.000 0.243 689 I C 2.234 178.024 176.117 -0.544 0.000 1.080 689 I CA 1.157 62.254 61.300 -0.338 0.000 1.339 689 I CB -0.336 37.799 38.000 0.224 0.000 1.039 689 I HN 0.077 nan 8.210 nan 0.000 0.409 690 I N 0.559 120.834 120.570 -0.493 0.000 2.090 690 I HA -0.305 3.866 4.170 0.001 0.000 0.236 690 I C 2.165 177.970 176.117 -0.519 0.000 1.064 690 I CA 1.482 62.434 61.300 -0.580 0.000 1.324 690 I CB -0.754 37.035 38.000 -0.351 0.000 1.044 690 I HN 0.210 nan 8.210 nan 0.000 0.399 691 D N 0.927 121.089 120.400 -0.397 0.000 2.220 691 D HA -0.165 4.476 4.640 0.001 0.000 0.198 691 D C 2.289 178.373 176.300 -0.359 0.000 1.001 691 D CA 1.502 55.312 54.000 -0.315 0.000 0.875 691 D CB -0.191 40.450 40.800 -0.266 0.000 0.921 691 D HN 0.303 nan 8.370 nan 0.000 0.454 692 S N 0.243 115.601 115.700 -0.569 0.000 2.317 692 S HA -0.011 4.460 4.470 0.001 0.000 0.212 692 S C 2.246 176.501 174.600 -0.575 0.000 1.030 692 S CA 0.174 57.967 58.200 -0.678 0.000 0.970 692 S CB -0.194 62.267 63.200 -1.232 0.000 0.928 692 S HN 0.223 nan 8.310 nan 0.000 0.451 693 I N 2.116 122.273 120.570 -0.688 0.000 2.229 693 I HA -0.324 3.847 4.170 0.001 0.000 0.250 693 I C 2.434 178.340 176.117 -0.352 0.000 1.096 693 I CA 1.528 62.594 61.300 -0.391 0.000 1.358 693 I CB -0.553 37.137 38.000 -0.517 0.000 1.047 693 I HN 0.412 nan 8.210 nan 0.000 0.422 694 E N 0.705 120.672 120.200 -0.389 0.000 2.033 694 E HA -0.124 4.227 4.350 0.001 0.000 0.189 694 E C 1.406 177.939 176.600 -0.111 0.000 0.979 694 E CA 0.737 56.988 56.400 -0.249 0.000 0.802 694 E CB -0.072 29.496 29.700 -0.220 0.000 0.763 694 E HN 0.404 nan 8.360 nan 0.000 0.449 695 K N 1.543 121.894 120.400 -0.081 0.000 2.968 695 K HA 0.073 4.393 4.320 0.001 0.000 0.249 695 K C -0.583 176.128 176.600 0.185 0.000 1.062 695 K CA -0.029 56.287 56.287 0.049 0.000 1.215 695 K CB 0.056 32.609 32.500 0.089 0.000 1.097 695 K HN 0.048 nan 8.250 nan 0.000 0.462 696 S N -2.048 113.725 115.700 0.121 0.000 2.543 696 S HA 0.091 4.561 4.470 0.001 0.000 0.273 696 S C 0.249 174.951 174.600 0.170 0.000 1.152 696 S CA -0.932 57.390 58.200 0.204 0.000 0.910 696 S CB 1.328 64.650 63.200 0.203 0.000 1.105 696 S HN 0.249 nan 8.310 nan 0.000 0.465 697 H N 2.050 121.171 119.070 0.084 0.000 2.321 697 H HA 0.097 4.654 4.556 0.001 0.000 0.295 697 H C 0.121 175.468 175.328 0.033 0.000 1.102 697 H CA 2.098 58.179 56.048 0.056 0.000 1.266 697 H CB 0.222 30.030 29.762 0.076 0.000 1.363 697 H HN 0.519 nan 8.280 nan 0.000 0.492 698 K N -0.560 119.834 120.400 -0.009 0.000 2.482 698 K HA 0.335 4.655 4.320 0.001 0.000 0.257 698 K C -0.906 175.649 176.600 -0.075 0.000 0.969 698 K CA -0.652 55.567 56.287 -0.113 0.000 0.842 698 K CB 2.196 34.600 32.500 -0.160 0.000 1.359 698 K HN -0.038 nan 8.250 nan 0.000 0.441 699 T N 0.988 115.461 114.554 -0.134 0.000 2.791 699 T HA 0.306 4.657 4.350 0.001 0.000 0.288 699 T C -0.394 174.043 174.700 -0.438 0.000 0.999 699 T CA -0.561 61.358 62.100 -0.301 0.000 0.952 699 T CB 1.123 69.775 68.868 -0.359 0.000 0.938 699 T HN 0.146 nan 8.240 nan 0.000 0.444 700 V N 5.001 124.625 119.914 -0.482 0.000 2.333 700 V HA 0.404 4.525 4.120 0.001 0.000 0.274 700 V C -0.527 175.281 176.094 -0.476 0.000 1.028 700 V CA -0.725 61.371 62.300 -0.340 0.000 0.851 700 V CB -0.095 31.604 31.823 -0.207 0.000 1.000 700 V HN 0.772 nan 8.190 nan 0.000 0.456 701 F N 3.719 123.574 119.950 -0.158 0.000 2.411 701 F HA 0.417 4.944 4.527 0.001 0.000 0.350 701 F C 0.426 176.030 175.800 -0.326 0.000 1.114 701 F CA -0.594 57.253 58.000 -0.255 0.000 1.135 701 F CB 1.515 40.476 39.000 -0.066 0.000 1.120 701 F HN 0.178 nan 8.300 nan 0.000 0.495 702 V N 5.951 125.659 119.914 -0.344 0.000 2.270 702 V HA 0.180 4.300 4.120 0.001 0.000 0.263 702 V C 0.357 176.096 176.094 -0.591 0.000 1.066 702 V CA -0.602 61.480 62.300 -0.363 0.000 0.857 702 V CB -0.179 31.507 31.823 -0.227 0.000 1.099 702 V HN 0.568 nan 8.190 nan 0.000 0.476 703 L N 3.771 124.724 121.223 -0.450 0.000 2.467 703 L HA 0.503 4.844 4.340 0.001 0.000 0.270 703 L C 0.483 177.213 176.870 -0.233 0.000 1.205 703 L CA 0.548 55.182 54.840 -0.344 0.000 0.828 703 L CB 1.170 43.056 42.059 -0.290 0.000 1.101 703 L HN 0.845 nan 8.230 nan 0.000 0.479 704 S N -0.473 115.187 115.700 -0.067 0.000 2.697 704 S HA 0.058 4.529 4.470 0.001 0.000 0.313 704 S C 0.152 174.780 174.600 0.046 0.000 0.954 704 S CA -0.809 57.362 58.200 -0.049 0.000 0.831 704 S CB 0.692 63.860 63.200 -0.054 0.000 1.030 704 S HN 0.770 nan 8.310 nan 0.000 0.466 705 E N 2.243 122.442 120.200 -0.002 0.000 2.200 705 E HA -0.301 4.049 4.350 0.001 0.000 0.211 705 E C 1.565 178.202 176.600 0.062 0.000 1.048 705 E CA 1.788 58.199 56.400 0.018 0.000 0.851 705 E CB -0.204 29.494 29.700 -0.004 0.000 0.747 705 E HN 0.640 nan 8.360 nan 0.000 0.462 706 N N -0.366 118.379 118.700 0.076 0.000 2.309 706 N HA -0.126 4.615 4.740 0.001 0.000 0.182 706 N C 1.564 177.165 175.510 0.150 0.000 1.018 706 N CA 0.677 53.784 53.050 0.095 0.000 0.876 706 N CB -0.044 38.493 38.487 0.083 0.000 0.972 706 N HN 0.147 nan 8.380 nan 0.000 0.434 707 F N 1.051 121.027 119.950 0.044 0.000 2.234 707 F HA -0.001 4.527 4.527 0.001 0.000 0.296 707 F C 2.006 177.880 175.800 0.123 0.000 1.089 707 F CA 0.617 58.674 58.000 0.094 0.000 1.343 707 F CB -0.215 38.843 39.000 0.096 0.000 1.040 707 F HN -0.237 nan 8.300 nan 0.000 0.498 708 V N 0.920 120.932 119.914 0.163 0.000 2.626 708 V HA -0.253 3.867 4.120 0.001 0.000 0.252 708 V C 2.135 178.262 176.094 0.055 0.000 1.067 708 V CA 1.941 64.261 62.300 0.034 0.000 1.081 708 V CB -0.722 31.108 31.823 0.011 0.000 0.686 708 V HN 0.302 nan 8.190 nan 0.000 0.468 709 K N 0.448 120.883 120.400 0.057 0.000 2.243 709 K HA -0.006 4.315 4.320 0.001 0.000 0.201 709 K C 1.966 178.591 176.600 0.042 0.000 1.051 709 K CA 1.408 57.738 56.287 0.070 0.000 0.970 709 K CB 0.031 32.564 32.500 0.056 0.000 0.755 709 K HN 0.608 nan 8.250 nan 0.000 0.465 710 S N -0.754 114.940 115.700 -0.011 0.000 2.733 710 S HA 0.177 4.648 4.470 0.001 0.000 0.247 710 S C 0.956 175.511 174.600 -0.076 0.000 1.043 710 S CA -0.473 57.715 58.200 -0.018 0.000 1.066 710 S CB 0.514 63.722 63.200 0.013 0.000 1.045 710 S HN 0.071 nan 8.310 nan 0.000 0.586 711 E N -0.159 119.889 120.200 -0.254 0.000 2.502 711 E HA 0.105 4.455 4.350 0.001 0.000 0.206 711 E C 1.208 177.612 176.600 -0.326 0.000 0.821 711 E CA -0.130 56.103 56.400 -0.278 0.000 1.354 711 E CB -0.615 28.896 29.700 -0.315 0.000 1.336 711 E HN 0.524 nan 8.360 nan 0.000 0.675 712 W N 2.741 123.563 121.300 -0.798 0.000 2.364 712 W HA -0.152 4.509 4.660 0.001 0.000 0.281 712 W C 1.946 178.214 176.519 -0.418 0.000 1.219 712 W CA 1.849 58.868 57.345 -0.543 0.000 1.220 712 W CB 0.092 29.162 29.460 -0.650 0.000 1.127 712 W HN 0.055 nan 8.180 nan 0.000 0.556 713 S N 0.832 116.331 115.700 -0.335 0.000 2.359 713 S HA -0.248 4.223 4.470 0.001 0.000 0.224 713 S C 1.807 176.192 174.600 -0.359 0.000 1.035 713 S CA 2.176 60.257 58.200 -0.199 0.000 1.018 713 S CB -0.182 63.067 63.200 0.081 0.000 0.876 713 S HN 0.319 nan 8.310 nan 0.000 0.448 714 K N 0.044 120.177 120.400 -0.445 0.000 1.987 714 K HA -0.161 4.160 4.320 0.001 0.000 0.216 714 K C 1.795 177.896 176.600 -0.831 0.000 1.051 714 K CA 2.225 58.053 56.287 -0.765 0.000 0.942 714 K CB -0.639 31.267 32.500 -0.991 0.000 0.722 714 K HN 0.503 nan 8.250 nan 0.000 0.444 715 Y N 0.939 120.941 120.300 -0.496 0.000 2.651 715 Y HA -0.097 4.454 4.550 0.001 0.000 0.296 715 Y C 1.850 177.594 175.900 -0.261 0.000 1.150 715 Y CA 0.773 58.714 58.100 -0.265 0.000 1.348 715 Y CB -0.156 38.152 38.460 -0.253 0.000 0.983 715 Y HN 0.220 nan 8.280 nan 0.000 0.555 716 E N -0.814 119.149 120.200 -0.396 0.000 2.526 716 E HA 0.165 4.516 4.350 0.001 0.000 0.208 716 E C 1.008 177.607 176.600 -0.002 0.000 0.997 716 E CA 0.136 56.434 56.400 -0.169 0.000 0.961 716 E CB 0.367 29.901 29.700 -0.278 0.000 1.030 716 E HN 0.467 nan 8.360 nan 0.000 0.483 717 L N -0.530 120.658 121.223 -0.058 0.000 3.383 717 L HA 0.122 4.462 4.340 0.001 0.000 0.169 717 L C 1.531 178.403 176.870 0.003 0.000 1.161 717 L CA -0.158 54.680 54.840 -0.003 0.000 0.847 717 L CB -0.162 41.890 42.059 -0.012 0.000 1.514 717 L HN -0.101 nan 8.230 nan 0.000 0.582 718 D N 0.975 121.301 120.400 -0.124 0.000 2.228 718 D HA -0.162 4.478 4.640 0.001 0.000 0.203 718 D C 1.031 177.542 176.300 0.351 0.000 0.988 718 D CA 1.687 55.657 54.000 -0.050 0.000 0.864 718 D CB 0.049 40.660 40.800 -0.315 0.000 0.928 718 D HN 0.325 nan 8.370 nan 0.000 0.469 719 F N 0.222 120.236 119.950 0.107 0.000 2.855 719 F HA 0.150 4.678 4.527 0.001 0.000 0.317 719 F C 1.970 177.821 175.800 0.086 0.000 1.169 719 F CA -0.721 57.367 58.000 0.148 0.000 1.299 719 F CB 0.671 39.868 39.000 0.328 0.000 0.962 719 F HN -0.199 nan 8.300 nan 0.000 0.506 720 S N 0.694 116.570 115.700 0.294 0.000 2.383 720 S HA -0.211 4.260 4.470 0.001 0.000 0.227 720 S C 2.320 177.003 174.600 0.139 0.000 1.026 720 S CA 1.578 59.909 58.200 0.218 0.000 0.981 720 S CB -0.403 62.901 63.200 0.174 0.000 0.818 720 S HN 0.615 nan 8.310 nan 0.000 0.472 721 H N -0.502 118.515 119.070 -0.089 0.000 2.541 721 H HA -0.031 4.526 4.556 0.001 0.000 0.289 721 H C 1.236 176.464 175.328 -0.166 0.000 1.054 721 H CA 0.897 56.844 56.048 -0.168 0.000 1.250 721 H CB -1.105 28.488 29.762 -0.281 0.000 1.369 721 H HN 0.613 nan 8.280 nan 0.000 0.578 722 F N 1.498 121.247 119.950 -0.335 0.000 2.797 722 F HA 0.192 4.719 4.527 0.001 0.000 0.302 722 F C 0.745 176.473 175.800 -0.120 0.000 1.130 722 F CA -0.497 57.337 58.000 -0.276 0.000 1.387 722 F CB 0.277 39.090 39.000 -0.311 0.000 1.107 722 F HN -0.097 nan 8.300 nan 0.000 0.577 723 R N 0.712 121.269 120.500 0.095 0.000 3.358 723 R HA -0.239 4.102 4.340 0.001 0.000 0.248 723 R C 0.832 177.123 176.300 -0.017 0.000 0.981 723 R CA 0.192 56.340 56.100 0.081 0.000 0.662 723 R CB -2.480 27.869 30.300 0.082 0.000 1.037 723 R HN 0.408 nan 8.270 nan 0.000 0.460 724 L N -0.739 120.372 121.223 -0.187 0.000 2.549 724 L HA -0.034 4.307 4.340 0.001 0.000 0.230 724 L C 0.904 177.374 176.870 -0.666 0.000 1.162 724 L CA 1.556 56.120 54.840 -0.461 0.000 0.834 724 L CB -0.089 41.600 42.059 -0.616 0.000 0.947 724 L HN 0.141 nan 8.230 nan 0.000 0.452 732 A N 2.623 125.473 122.820 0.051 0.000 2.343 732 A HA 0.838 5.159 4.320 0.001 0.000 0.316 732 A C -0.539 177.164 177.584 0.198 0.000 1.104 732 A CA -0.416 51.702 52.037 0.135 0.000 0.768 732 A CB 0.651 19.802 19.000 0.252 0.000 1.213 732 A HN 0.875 nan 8.150 nan 0.000 0.456 733 I N 2.054 122.711 120.570 0.145 0.000 2.353 733 I HA 0.330 4.500 4.170 0.001 0.000 0.293 733 I C -0.936 175.310 176.117 0.214 0.000 0.992 733 I CA -0.352 61.023 61.300 0.125 0.000 1.268 733 I CB 1.450 39.458 38.000 0.014 0.000 1.387 733 I HN 0.490 nan 8.210 nan 0.000 0.478 734 L N 7.615 128.966 121.223 0.213 0.000 2.333 734 L HA 0.549 4.890 4.340 0.001 0.000 0.280 734 L C -0.506 176.455 176.870 0.151 0.000 1.004 734 L CA -0.092 54.877 54.840 0.214 0.000 0.820 734 L CB 1.514 43.708 42.059 0.226 0.000 1.247 734 L HN 0.394 nan 8.230 nan 0.000 0.416 735 I N 3.872 124.480 120.570 0.063 0.000 2.404 735 I HA 0.323 4.493 4.170 0.001 0.000 0.293 735 I C -0.887 175.148 176.117 -0.136 0.000 0.992 735 I CA -0.783 60.542 61.300 0.042 0.000 1.149 735 I CB 2.025 40.047 38.000 0.036 0.000 1.315 735 I HN 0.320 nan 8.210 nan 0.000 0.446 736 L N 7.062 128.187 121.223 -0.163 0.000 2.297 736 L HA 0.279 4.620 4.340 0.001 0.000 0.277 736 L C 0.278 176.970 176.870 -0.298 0.000 1.040 736 L CA -0.027 54.616 54.840 -0.328 0.000 0.867 736 L CB 0.883 42.613 42.059 -0.549 0.000 1.244 736 L HN 0.561 nan 8.230 nan 0.000 0.433 737 L N 3.263 124.244 121.223 -0.404 0.000 2.017 737 L HA 0.007 4.347 4.340 0.001 0.000 0.208 737 L C 1.204 177.892 176.870 -0.303 0.000 1.073 737 L CA 1.591 56.109 54.840 -0.538 0.000 0.745 737 L CB -0.133 41.517 42.059 -0.682 0.000 0.894 737 L HN 0.829 nan 8.230 nan 0.000 0.432 738 E N -0.775 119.285 120.200 -0.234 0.000 2.412 738 E HA 0.444 4.795 4.350 0.001 0.000 0.255 738 E C -2.629 173.883 176.600 -0.147 0.000 0.933 738 E CA -2.242 54.069 56.400 -0.149 0.000 0.823 738 E CB 0.989 30.618 29.700 -0.118 0.000 1.352 738 E HN -0.113 nan 8.360 nan 0.000 0.406 739 P HA 0.325 nan 4.420 nan 0.000 0.282 739 P C -0.657 176.577 177.300 -0.110 0.000 1.249 739 P CA -0.289 62.747 63.100 -0.107 0.000 0.806 739 P CB 0.889 32.547 31.700 -0.070 0.000 0.984 740 I N 1.175 121.670 120.570 -0.125 0.000 2.497 740 I HA 0.186 4.357 4.170 0.001 0.000 0.284 740 I C 0.269 176.333 176.117 -0.088 0.000 1.060 740 I CA -0.898 60.335 61.300 -0.113 0.000 1.071 740 I CB 1.847 39.752 38.000 -0.158 0.000 1.216 740 I HN 0.261 nan 8.210 nan 0.000 0.442 741 E N 5.852 126.016 120.200 -0.060 0.000 2.414 741 E HA 0.063 4.413 4.350 0.001 0.000 0.263 741 E C 0.779 177.352 176.600 -0.045 0.000 1.000 741 E CA 0.460 56.834 56.400 -0.044 0.000 0.914 741 E CB 0.857 30.537 29.700 -0.032 0.000 0.948 741 E HN 0.390 nan 8.360 nan 0.000 0.444 742 K N 3.372 123.750 120.400 -0.037 0.000 2.009 742 K HA -0.187 4.134 4.320 0.001 0.000 0.210 742 K C 1.438 178.021 176.600 -0.028 0.000 1.049 742 K CA 1.799 58.066 56.287 -0.034 0.000 0.929 742 K CB -0.100 32.389 32.500 -0.019 0.000 0.714 742 K HN 0.436 nan 8.250 nan 0.000 0.440 743 K N 0.423 120.809 120.400 -0.023 0.000 2.442 743 K HA -0.102 4.219 4.320 0.001 0.000 0.199 743 K C 1.754 178.340 176.600 -0.023 0.000 1.044 743 K CA 0.965 57.239 56.287 -0.021 0.000 0.941 743 K CB -0.050 32.439 32.500 -0.019 0.000 0.759 743 K HN 0.168 nan 8.250 nan 0.000 0.472 744 A N 1.032 123.837 122.820 -0.025 0.000 2.218 744 A HA 0.112 4.432 4.320 0.001 0.000 0.209 744 A C 0.830 178.404 177.584 -0.016 0.000 1.168 744 A CA -0.090 51.933 52.037 -0.022 0.000 0.804 744 A CB -0.067 18.919 19.000 -0.024 0.000 0.834 744 A HN 0.113 nan 8.150 nan 0.000 0.482 745 I N 1.674 122.235 120.570 -0.016 0.000 2.471 745 I HA 0.150 4.321 4.170 0.001 0.000 0.286 745 I C -2.212 173.904 176.117 -0.000 0.000 1.079 745 I CA -1.990 59.316 61.300 0.011 0.000 1.398 745 I CB 1.033 39.032 38.000 -0.003 0.000 1.403 745 I HN 0.031 nan 8.210 nan 0.000 0.530 746 P HA -0.116 nan 4.420 nan 0.000 0.266 746 P C 0.170 177.358 177.300 -0.186 0.000 1.186 746 P CA 0.154 63.134 63.100 -0.200 0.000 0.767 746 P CB 0.518 31.895 31.700 -0.539 0.000 0.820 747 Q N 2.978 122.674 119.800 -0.174 0.000 2.297 747 Q HA -0.150 4.190 4.340 0.001 0.000 0.204 747 Q C 1.862 177.790 176.000 -0.119 0.000 0.962 747 Q CA 1.406 57.145 55.803 -0.108 0.000 0.879 747 Q CB -0.252 28.435 28.738 -0.084 0.000 0.947 747 Q HN 0.385 nan 8.270 nan 0.000 0.462 748 R N -1.312 119.034 120.500 -0.257 0.000 2.235 748 R HA -0.016 4.325 4.340 0.001 0.000 0.213 748 R C 0.039 176.334 176.300 -0.009 0.000 1.059 748 R CA 0.478 56.459 56.100 -0.199 0.000 0.997 748 R CB -0.348 29.770 30.300 -0.302 0.000 0.884 748 R HN 0.148 nan 8.270 nan 0.000 0.462 749 F N 2.057 122.036 119.950 0.048 0.000 2.605 749 F HA 0.170 4.697 4.527 0.001 0.000 0.352 749 F C 1.281 177.103 175.800 0.037 0.000 1.236 749 F CA -1.535 56.520 58.000 0.092 0.000 1.267 749 F CB 0.369 39.435 39.000 0.109 0.000 1.632 749 F HN 0.136 nan 8.300 nan 0.000 0.639 750 C N -0.883 118.540 119.300 0.205 0.000 2.467 750 C HA -0.060 4.401 4.460 0.001 0.000 0.279 750 C C 2.483 177.517 174.990 0.074 0.000 1.347 750 C CA -0.006 59.076 59.018 0.106 0.000 1.748 750 C CB -0.780 27.007 27.740 0.079 0.000 1.977 750 C HN 0.610 nan 8.230 nan 0.000 0.501 751 K N 1.406 121.852 120.400 0.076 0.000 2.002 751 K HA -0.054 4.266 4.320 0.001 0.000 0.209 751 K C 1.949 178.498 176.600 -0.085 0.000 1.048 751 K CA 1.076 57.346 56.287 -0.029 0.000 0.930 751 K CB -0.708 31.682 32.500 -0.183 0.000 0.714 751 K HN 0.396 nan 8.250 nan 0.000 0.438 752 L N 1.190 122.370 121.223 -0.072 0.000 2.083 752 L HA -0.117 4.224 4.340 0.001 0.000 0.209 752 L C 1.875 178.635 176.870 -0.183 0.000 1.083 752 L CA 1.690 56.340 54.840 -0.317 0.000 0.752 752 L CB -0.356 41.255 42.059 -0.747 0.000 0.899 752 L HN 0.042 nan 8.230 nan 0.000 0.433 753 R N -0.388 120.075 120.500 -0.061 0.000 2.081 753 R HA -0.187 4.153 4.340 0.001 0.000 0.235 753 R C 2.375 178.665 176.300 -0.016 0.000 1.131 753 R CA 1.739 57.821 56.100 -0.030 0.000 0.960 753 R CB -0.278 30.027 30.300 0.009 0.000 0.856 753 R HN 0.396 nan 8.270 nan 0.000 0.436 754 K N 0.493 120.889 120.400 -0.006 0.000 2.097 754 K HA -0.144 4.177 4.320 0.001 0.000 0.206 754 K C 1.789 178.397 176.600 0.014 0.000 1.049 754 K CA 1.135 57.428 56.287 0.011 0.000 0.933 754 K CB 0.070 32.585 32.500 0.025 0.000 0.717 754 K HN 0.011 nan 8.250 nan 0.000 0.442 755 I N 1.639 122.205 120.570 -0.006 0.000 2.072 755 I HA -0.269 3.901 4.170 0.001 0.000 0.235 755 I C 2.239 178.413 176.117 0.094 0.000 1.058 755 I CA 1.396 62.715 61.300 0.032 0.000 1.320 755 I CB -1.098 36.883 38.000 -0.032 0.000 1.047 755 I HN 0.301 nan 8.210 nan 0.000 0.397 756 M N 0.571 120.206 119.600 0.060 0.000 2.706 756 M HA -0.171 4.310 4.480 0.001 0.000 0.253 756 M C 1.308 177.681 176.300 0.122 0.000 1.063 756 M CA 1.054 56.439 55.300 0.141 0.000 1.067 756 M CB -1.431 31.154 32.600 -0.023 0.000 1.423 756 M HN 0.353 nan 8.290 nan 0.000 0.530 757 N N -0.504 118.231 118.700 0.059 0.000 2.482 757 N HA 0.034 4.775 4.740 0.001 0.000 0.179 757 N C 1.336 176.851 175.510 0.008 0.000 1.039 757 N CA 0.946 54.014 53.050 0.030 0.000 0.884 757 N CB -0.054 38.443 38.487 0.015 0.000 1.113 757 N HN 0.226 nan 8.380 nan 0.000 0.440 758 T N 1.243 115.796 114.554 -0.000 0.000 3.113 758 T HA 0.049 4.400 4.350 0.001 0.000 0.263 758 T C 0.308 174.940 174.700 -0.113 0.000 1.143 758 T CA 0.172 62.251 62.100 -0.034 0.000 1.090 758 T CB -0.015 68.845 68.868 -0.013 0.000 0.922 758 T HN 0.209 nan 8.240 nan 0.000 0.521 759 K N 2.156 122.460 120.400 -0.161 0.000 3.311 759 K HA -0.149 4.171 4.320 0.001 0.000 0.270 759 K C -0.212 175.994 176.600 -0.656 0.000 0.927 759 K CA 0.824 56.803 56.287 -0.513 0.000 0.706 759 K CB -1.838 30.474 32.500 -0.312 0.000 1.418 759 K HN 0.578 nan 8.250 nan 0.000 0.459 760 T N -0.680 113.596 114.554 -0.463 0.000 3.368 760 T HA 0.452 4.803 4.350 0.001 0.000 0.321 760 T C -0.454 174.156 174.700 -0.150 0.000 1.830 760 T CA -0.751 61.195 62.100 -0.258 0.000 1.494 760 T CB -0.381 68.447 68.868 -0.067 0.000 1.045 760 T HN 0.304 nan 8.240 nan 0.000 0.729 761 Y N -0.766 119.541 120.300 0.013 0.000 2.571 761 Y HA 0.698 5.248 4.550 0.001 0.000 0.341 761 Y C -1.390 174.529 175.900 0.032 0.000 1.076 761 Y CA -2.591 55.521 58.100 0.019 0.000 1.029 761 Y CB 0.848 39.305 38.460 -0.005 0.000 1.308 761 Y HN 0.158 nan 8.280 nan 0.000 0.461 762 L N 2.717 124.117 121.223 0.294 0.000 2.281 762 L HA 0.384 4.724 4.340 0.001 0.000 0.285 762 L C 0.154 177.285 176.870 0.434 0.000 1.074 762 L CA -0.265 54.741 54.840 0.277 0.000 0.817 762 L CB 1.029 43.162 42.059 0.124 0.000 1.168 762 L HN 0.744 nan 8.230 nan 0.000 0.434 763 E N 4.708 125.141 120.200 0.390 0.000 2.109 763 E HA 0.027 4.377 4.350 0.001 0.000 0.278 763 E C -0.858 175.822 176.600 0.134 0.000 0.954 763 E CA -0.716 55.836 56.400 0.253 0.000 0.779 763 E CB 0.859 30.704 29.700 0.242 0.000 1.093 763 E HN 0.595 nan 8.360 nan 0.000 0.401 764 W N 9.216 130.299 121.300 -0.362 0.000 2.591 764 W HA 0.087 4.747 4.660 0.001 0.000 0.330 764 W C -2.200 174.073 176.519 -0.410 0.000 1.435 764 W CA -1.510 55.386 57.345 -0.748 0.000 1.350 764 W CB 0.665 29.588 29.460 -0.895 0.000 1.434 764 W HN 0.439 nan 8.180 nan 0.000 0.553 765 P HA -0.053 nan 4.420 nan 0.000 0.271 765 P C 0.484 177.371 177.300 -0.688 0.000 1.216 765 P CA 0.125 62.900 63.100 -0.542 0.000 0.776 765 P CB 1.206 32.653 31.700 -0.422 0.000 0.881 766 M N 0.368 119.748 119.600 -0.368 0.000 2.556 766 M HA 0.010 4.491 4.480 0.001 0.000 0.245 766 M C 0.362 176.532 176.300 -0.217 0.000 1.128 766 M CA 0.701 55.842 55.300 -0.264 0.000 1.069 766 M CB -0.406 32.111 32.600 -0.138 0.000 1.469 766 M HN 0.369 nan 8.290 nan 0.000 0.494 767 D N 0.928 121.191 120.400 -0.227 0.000 2.456 767 D HA 0.171 4.811 4.640 0.001 0.000 0.219 767 D C 0.663 176.853 176.300 -0.184 0.000 1.126 767 D CA 0.031 53.937 54.000 -0.157 0.000 0.890 767 D CB 0.816 41.546 40.800 -0.116 0.000 1.025 767 D HN 0.026 nan 8.370 nan 0.000 0.511 768 E N 2.330 122.441 120.200 -0.148 0.000 2.271 768 E HA -0.308 4.043 4.350 0.001 0.000 0.209 768 E C 1.916 178.466 176.600 -0.082 0.000 1.046 768 E CA 1.766 58.097 56.400 -0.114 0.000 0.840 768 E CB -0.294 29.390 29.700 -0.027 0.000 0.738 768 E HN 0.574 nan 8.360 nan 0.000 0.470 769 A N 0.825 123.605 122.820 -0.067 0.000 1.883 769 A HA -0.306 4.015 4.320 0.001 0.000 0.217 769 A C 2.061 179.619 177.584 -0.043 0.000 1.186 769 A CA 1.888 53.903 52.037 -0.037 0.000 0.624 769 A CB -0.537 18.443 19.000 -0.033 0.000 0.822 769 A HN 0.299 nan 8.150 nan 0.000 0.444 770 Q N -0.892 118.852 119.800 -0.092 0.000 2.436 770 Q HA -0.035 4.305 4.340 0.001 0.000 0.209 770 Q C 2.085 178.024 176.000 -0.102 0.000 0.965 770 Q CA 0.535 56.284 55.803 -0.090 0.000 0.910 770 Q CB -0.030 28.641 28.738 -0.112 0.000 0.980 770 Q HN 0.638 nan 8.270 nan 0.000 0.491 771 R N 0.746 121.145 120.500 -0.168 0.000 2.081 771 R HA -0.178 4.163 4.340 0.001 0.000 0.235 771 R C 2.077 178.465 176.300 0.147 0.000 1.131 771 R CA 1.349 57.343 56.100 -0.177 0.000 0.960 771 R CB -0.281 29.891 30.300 -0.214 0.000 0.856 771 R HN 0.345 nan 8.270 nan 0.000 0.436 772 E N 0.422 120.755 120.200 0.223 0.000 2.164 772 E HA -0.242 4.108 4.350 0.001 0.000 0.206 772 E C 1.930 178.671 176.600 0.235 0.000 1.032 772 E CA 1.772 58.342 56.400 0.284 0.000 0.832 772 E CB -0.222 29.569 29.700 0.151 0.000 0.742 772 E HN 0.493 nan 8.360 nan 0.000 0.460 773 G N -0.006 108.872 108.800 0.129 0.000 2.408 773 G HA2 -0.244 3.717 3.960 0.001 0.000 0.215 773 G HA3 -0.244 3.717 3.960 0.001 0.000 0.215 773 G C 1.273 176.220 174.900 0.078 0.000 1.156 773 G CA 0.465 45.617 45.100 0.088 0.000 0.793 773 G HN 0.386 nan 8.290 nan 0.000 0.535 774 F N 0.972 120.860 119.950 -0.104 0.000 2.027 774 F HA -0.206 4.322 4.527 0.001 0.000 0.297 774 F C 2.441 178.181 175.800 -0.102 0.000 1.129 774 F CA 1.979 59.873 58.000 -0.176 0.000 1.195 774 F CB -0.631 38.154 39.000 -0.359 0.000 0.960 774 F HN 0.256 nan 8.300 nan 0.000 0.485 775 W N 0.055 121.432 121.300 0.129 0.000 2.308 775 W HA -0.225 4.435 4.660 0.001 0.000 0.301 775 W C 2.359 178.779 176.519 -0.165 0.000 1.220 775 W CA 1.126 58.439 57.345 -0.053 0.000 1.240 775 W CB -1.059 28.441 29.460 0.067 0.000 1.142 775 W HN -0.115 nan 8.180 nan 0.000 0.521 776 V N 0.913 120.894 119.914 0.112 0.000 2.515 776 V HA -0.286 3.835 4.120 0.001 0.000 0.250 776 V C 1.827 177.900 176.094 -0.035 0.000 1.058 776 V CA 1.865 64.179 62.300 0.023 0.000 1.064 776 V CB -0.680 31.168 31.823 0.042 0.000 0.675 776 V HN 0.292 nan 8.190 nan 0.000 0.461 777 N N -0.330 118.312 118.700 -0.097 0.000 2.395 777 N HA 0.000 4.741 4.740 0.001 0.000 0.175 777 N C 1.683 177.087 175.510 -0.177 0.000 1.029 777 N CA 0.527 53.507 53.050 -0.117 0.000 0.897 777 N CB 0.065 38.482 38.487 -0.118 0.000 0.991 777 N HN 0.339 nan 8.380 nan 0.000 0.441 778 L N 2.585 123.626 121.223 -0.303 0.000 1.994 778 L HA -0.087 4.254 4.340 0.001 0.000 0.208 778 L C 2.221 178.984 176.870 -0.177 0.000 1.071 778 L CA 1.609 56.264 54.840 -0.309 0.000 0.745 778 L CB -0.499 41.323 42.059 -0.395 0.000 0.892 778 L HN -0.001 nan 8.230 nan 0.000 0.431 779 R N -0.149 120.284 120.500 -0.111 0.000 2.070 779 R HA -0.118 4.222 4.340 0.001 0.000 0.232 779 R C 2.229 178.562 176.300 0.056 0.000 1.138 779 R CA 1.420 57.509 56.100 -0.017 0.000 0.936 779 R CB -1.198 29.149 30.300 0.079 0.000 0.839 779 R HN 0.482 nan 8.270 nan 0.000 0.429 780 A N 1.847 124.687 122.820 0.033 0.000 1.929 780 A HA -0.294 4.027 4.320 0.001 0.000 0.221 780 A C 2.478 180.083 177.584 0.036 0.000 1.211 780 A CA 2.387 54.451 52.037 0.046 0.000 0.657 780 A CB -0.859 18.149 19.000 0.012 0.000 0.827 780 A HN 0.498 nan 8.150 nan 0.000 0.462 781 A N -0.424 122.387 122.820 -0.016 0.000 1.841 781 A HA -0.038 4.283 4.320 0.001 0.000 0.214 781 A C 2.141 179.715 177.584 -0.017 0.000 1.195 781 A CA 1.481 53.502 52.037 -0.026 0.000 0.611 781 A CB -0.714 18.247 19.000 -0.064 0.000 0.835 781 A HN 0.499 nan 8.150 nan 0.000 0.443 782 I N -0.625 119.910 120.570 -0.059 0.000 2.113 782 I HA -0.279 3.891 4.170 0.001 0.000 0.242 782 I C 2.346 178.528 176.117 0.110 0.000 1.064 782 I CA 1.976 63.237 61.300 -0.066 0.000 1.320 782 I CB -0.144 37.669 38.000 -0.312 0.000 1.028 782 I HN 0.172 nan 8.210 nan 0.000 0.406 783 K N 0.996 121.520 120.400 0.207 0.000 2.525 783 K HA 0.044 4.365 4.320 0.001 0.000 0.192 783 K C 1.043 177.777 176.600 0.224 0.000 1.029 783 K CA 0.097 56.562 56.287 0.298 0.000 1.029 783 K CB -0.233 32.470 32.500 0.338 0.000 0.814 783 K HN 0.207 nan 8.250 nan 0.000 0.503 784 S N 0.000 115.790 115.700 0.150 0.000 2.498 784 S HA 0.000 4.471 4.470 0.001 0.000 0.327 784 S CA 0.000 58.272 58.200 0.120 0.000 1.107 784 S CB 0.000 63.232 63.200 0.053 0.000 0.593 784 S HN 0.000 nan 8.310 nan 0.000 0.517