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 3egi_1_C DATA FIRST_RESID 649 DATA SEQUENCE PLGSRLFSRF DDGIKLDREG WFSVTPEKIA EHIAGRVSQS FKCDVVVDAF DATA SEQUENCE CGVGGNTIQF ALTGXRVIAI DIDPVKIALA RNNAEVYGIA DKIEFICGDF DATA SEQUENCE LLLASFLKAD VVFLSPPWXX XXXXXAETFD IRTXXSPDGF EIFRLSKKIT DATA SEQUENCE NNIVYFLPRN ADIDQVASLA GPGGQVEIEQ NFLNNKLKTI TAYFGDLIR 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 649 P HA 0.000 nan 4.420 nan 0.000 0.216 649 P C 0.000 177.325 177.300 0.042 0.000 1.155 649 P CA 0.000 63.122 63.100 0.037 0.000 0.800 649 P CB 0.000 31.726 31.700 0.044 0.000 0.726 650 L N 1.620 122.866 121.223 0.038 0.000 2.490 650 L HA 0.570 4.913 4.340 0.006 0.000 0.274 650 L C 1.468 178.366 176.870 0.047 0.000 1.201 650 L CA 2.332 57.195 54.840 0.039 0.000 0.869 650 L CB 0.052 42.131 42.059 0.034 0.000 1.123 650 L HN 0.851 nan 8.230 nan 0.000 0.484 651 G N 1.340 110.168 108.800 0.047 0.000 2.292 651 G HA2 0.205 4.169 3.960 0.006 0.000 0.194 651 G HA3 0.205 4.169 3.960 0.006 0.000 0.194 651 G C -1.210 173.721 174.900 0.051 0.000 1.329 651 G CA -0.095 45.036 45.100 0.052 0.000 1.100 651 G HN 0.705 nan 8.290 nan 0.000 0.470 652 S N -0.218 115.514 115.700 0.054 0.000 2.614 652 S HA 0.723 5.197 4.470 0.006 0.000 0.288 652 S C -0.754 173.878 174.600 0.053 0.000 1.137 652 S CA -0.471 57.762 58.200 0.054 0.000 0.992 652 S CB 1.022 64.250 63.200 0.046 0.000 1.026 652 S HN 0.732 nan 8.310 nan 0.000 0.486 653 R N 3.504 124.056 120.500 0.086 0.000 2.388 653 R HA 0.505 4.849 4.340 0.006 0.000 0.314 653 R C -1.442 174.958 176.300 0.168 0.000 0.959 653 R CA -0.852 55.306 56.100 0.096 0.000 0.851 653 R CB 1.036 31.454 30.300 0.197 0.000 1.168 653 R HN 0.351 nan 8.270 nan 0.000 0.472 654 L N 3.356 124.610 121.223 0.052 0.000 2.312 654 L HA 0.434 4.777 4.340 0.006 0.000 0.281 654 L C -0.523 176.370 176.870 0.039 0.000 1.070 654 L CA 0.060 54.958 54.840 0.097 0.000 0.805 654 L CB 0.469 42.544 42.059 0.027 0.000 1.174 654 L HN 0.473 nan 8.230 nan 0.000 0.434 655 F N 1.613 121.580 119.950 0.028 0.000 2.460 655 F HA 0.549 5.079 4.527 0.005 0.000 0.341 655 F C 0.310 176.151 175.800 0.068 0.000 1.130 655 F CA -0.384 57.646 58.000 0.050 0.000 0.962 655 F CB 1.840 40.869 39.000 0.048 0.000 1.171 655 F HN 0.543 nan 8.300 nan 0.000 0.436 656 S N 3.726 119.540 115.700 0.191 0.000 2.751 656 S HA 0.763 5.237 4.470 0.006 0.000 0.310 656 S C -0.947 173.796 174.600 0.239 0.000 1.128 656 S CA -1.084 57.225 58.200 0.182 0.000 0.931 656 S CB 2.603 65.880 63.200 0.128 0.000 1.177 656 S HN 0.686 nan 8.310 nan 0.000 0.530 657 R N -0.218 120.419 120.500 0.229 0.000 2.686 657 R HA 0.672 5.016 4.340 0.006 0.000 0.283 657 R C -2.205 174.266 176.300 0.285 0.000 0.978 657 R CA -0.759 55.512 56.100 0.286 0.000 0.897 657 R CB 1.564 31.972 30.300 0.180 0.000 1.192 657 R HN 0.712 nan 8.270 nan 0.000 0.457 658 F N 3.079 123.118 119.950 0.149 0.000 2.539 658 F HA 0.388 4.918 4.527 0.006 0.000 0.318 658 F C -1.253 174.597 175.800 0.084 0.000 1.135 658 F CA -0.831 57.165 58.000 -0.006 0.000 0.915 658 F CB 1.800 40.697 39.000 -0.172 0.000 1.176 658 F HN 0.437 nan 8.300 nan 0.000 0.440 659 D N 4.941 124.885 120.400 -0.761 0.000 2.359 659 D HA 0.107 4.750 4.640 0.006 0.000 0.230 659 D C -0.630 175.160 176.300 -0.849 0.000 1.118 659 D CA -0.012 53.668 54.000 -0.534 0.000 0.844 659 D CB 1.358 41.961 40.800 -0.330 0.000 1.059 659 D HN 0.508 nan 8.370 nan 0.000 0.493 660 D N 0.896 121.069 120.400 -0.380 0.000 2.382 660 D HA 0.229 4.872 4.640 0.006 0.000 0.240 660 D C 0.409 176.629 176.300 -0.134 0.000 1.146 660 D CA -0.176 53.728 54.000 -0.160 0.000 0.897 660 D CB 1.041 41.878 40.800 0.062 0.000 1.197 660 D HN 0.338 nan 8.370 nan 0.000 0.432 661 G N 1.764 110.521 108.800 -0.071 0.000 2.432 661 G HA2 0.346 4.309 3.960 0.006 0.000 0.257 661 G HA3 0.346 4.309 3.960 0.006 0.000 0.257 661 G C 0.025 174.905 174.900 -0.033 0.000 1.238 661 G CA -0.511 44.553 45.100 -0.059 0.000 0.838 661 G HN 0.508 nan 8.290 nan 0.000 0.547 662 I N 0.681 121.233 120.570 -0.030 0.000 2.556 662 I HA 0.246 4.419 4.170 0.006 0.000 0.284 662 I C 0.263 176.371 176.117 -0.014 0.000 1.114 662 I CA -0.135 61.156 61.300 -0.015 0.000 1.418 662 I CB 0.953 38.945 38.000 -0.013 0.000 1.394 662 I HN 0.219 nan 8.210 nan 0.000 0.552 663 K N 6.698 127.095 120.400 -0.005 0.000 2.206 663 K HA 0.485 4.808 4.320 0.006 0.000 0.264 663 K C -0.860 175.741 176.600 0.001 0.000 0.967 663 K CA -0.426 55.858 56.287 -0.005 0.000 0.844 663 K CB 0.978 33.479 32.500 0.001 0.000 1.099 663 K HN 0.547 nan 8.250 nan 0.000 0.441 664 L N 2.676 123.898 121.223 -0.001 0.000 2.467 664 L HA 0.051 4.394 4.340 0.006 0.000 0.270 664 L C 0.043 176.916 176.870 0.006 0.000 1.205 664 L CA -0.085 54.756 54.840 0.002 0.000 0.828 664 L CB 0.495 42.554 42.059 -0.000 0.000 1.101 664 L HN 0.674 nan 8.230 nan 0.000 0.479 665 D N 2.913 123.318 120.400 0.008 0.000 2.506 665 D HA -0.005 4.638 4.640 0.006 0.000 0.234 665 D C 0.762 177.068 176.300 0.010 0.000 1.143 665 D CA 0.480 54.486 54.000 0.010 0.000 0.871 665 D CB 0.429 41.235 40.800 0.010 0.000 1.190 665 D HN 0.411 nan 8.370 nan 0.000 0.459 666 R N 0.069 120.576 120.500 0.012 0.000 3.653 666 R HA -0.172 4.171 4.340 0.006 0.000 0.485 666 R C -0.268 176.038 176.300 0.011 0.000 0.840 666 R CA 0.713 56.820 56.100 0.011 0.000 1.409 666 R CB -1.659 28.646 30.300 0.008 0.000 2.089 666 R HN 0.588 nan 8.270 nan 0.000 0.482 667 E N 0.913 121.120 120.200 0.012 0.000 2.360 667 E HA 0.426 4.779 4.350 0.006 0.000 0.269 667 E C 0.679 177.295 176.600 0.026 0.000 1.022 667 E CA 0.763 57.172 56.400 0.015 0.000 0.887 667 E CB 1.108 30.815 29.700 0.011 0.000 0.990 667 E HN 0.349 nan 8.360 nan 0.000 0.426 668 G N 2.507 111.324 108.800 0.029 0.000 2.605 668 G HA2 0.441 4.405 3.960 0.006 0.000 0.296 668 G HA3 0.441 4.405 3.960 0.006 0.000 0.296 668 G C -1.841 173.115 174.900 0.094 0.000 1.304 668 G CA -0.634 44.492 45.100 0.043 0.000 0.941 668 G HN 0.525 nan 8.290 nan 0.000 0.475 669 W N 1.604 122.806 121.300 -0.164 0.000 2.962 669 W HA 0.407 5.070 4.660 0.005 0.000 0.341 669 W C -0.333 176.074 176.519 -0.187 0.000 1.155 669 W CA -1.027 56.169 57.345 -0.248 0.000 1.165 669 W CB 1.669 31.047 29.460 -0.136 0.000 1.435 669 W HN 0.427 nan 8.180 nan 0.000 0.546 670 F N 1.711 121.012 119.950 -1.083 0.000 2.250 670 F HA -0.097 4.433 4.527 0.005 0.000 0.301 670 F C 1.617 177.095 175.800 -0.537 0.000 1.077 670 F CA 1.416 58.911 58.000 -0.841 0.000 1.348 670 F CB -0.751 37.608 39.000 -1.070 0.000 1.040 670 F HN 0.031 nan 8.300 nan 0.000 0.509 671 S N -0.922 114.580 115.700 -0.330 0.000 2.566 671 S HA 0.455 4.929 4.470 0.006 0.000 0.298 671 S C 1.021 175.663 174.600 0.070 0.000 1.083 671 S CA -0.417 57.758 58.200 -0.041 0.000 0.978 671 S CB 1.591 64.819 63.200 0.045 0.000 1.073 671 S HN -0.012 nan 8.310 nan 0.000 0.491 672 V N 1.492 121.403 119.914 -0.005 0.000 2.594 672 V HA 0.098 4.221 4.120 0.006 0.000 0.253 672 V C 0.878 177.000 176.094 0.047 0.000 1.069 672 V CA 1.401 63.703 62.300 0.003 0.000 1.082 672 V CB -1.640 30.104 31.823 -0.132 0.000 0.680 672 V HN 0.798 nan 8.190 nan 0.000 0.469 673 T N 4.060 118.532 114.554 -0.135 0.000 2.738 673 T HA 0.335 4.688 4.350 0.006 0.000 0.293 673 T C -2.322 172.374 174.700 -0.007 0.000 0.913 673 T CA -0.563 61.302 62.100 -0.392 0.000 1.103 673 T CB 0.773 69.266 68.868 -0.626 0.000 0.880 673 T HN 0.392 nan 8.240 nan 0.000 0.526 674 P HA 0.064 nan 4.420 nan 0.000 0.266 674 P C 0.987 178.150 177.300 -0.229 0.000 1.195 674 P CA -0.206 62.888 63.100 -0.010 0.000 0.768 674 P CB 0.669 32.394 31.700 0.041 0.000 0.838 675 E N 2.872 122.641 120.200 -0.718 0.000 2.086 675 E HA -0.321 4.033 4.350 0.006 0.000 0.200 675 E C 1.319 177.658 176.600 -0.434 0.000 1.012 675 E CA 1.607 57.415 56.400 -0.987 0.000 0.812 675 E CB -0.018 28.721 29.700 -1.602 0.000 0.743 675 E HN 0.248 nan 8.360 nan 0.000 0.453 676 K N 0.178 120.428 120.400 -0.250 0.000 2.097 676 K HA -0.112 4.212 4.320 0.006 0.000 0.206 676 K C 2.244 178.865 176.600 0.034 0.000 1.049 676 K CA 1.016 57.282 56.287 -0.035 0.000 0.933 676 K CB -0.290 32.262 32.500 0.088 0.000 0.717 676 K HN 0.357 nan 8.250 nan 0.000 0.442 677 I N 0.953 121.545 120.570 0.036 0.000 2.202 677 I HA -0.249 3.924 4.170 0.006 0.000 0.242 677 I C 2.513 178.522 176.117 -0.180 0.000 1.091 677 I CA 1.085 62.349 61.300 -0.060 0.000 1.368 677 I CB -0.487 37.582 38.000 0.116 0.000 1.058 677 I HN 0.036 nan 8.210 nan 0.000 0.410 678 A N 0.660 123.346 122.820 -0.222 0.000 1.892 678 A HA -0.268 4.055 4.320 0.006 0.000 0.218 678 A C 2.205 179.551 177.584 -0.397 0.000 1.188 678 A CA 1.955 53.775 52.037 -0.363 0.000 0.631 678 A CB -0.737 18.069 19.000 -0.324 0.000 0.822 678 A HN 0.461 nan 8.150 nan 0.000 0.447 679 E N -1.559 118.472 120.200 -0.281 0.000 2.070 679 E HA -0.301 4.052 4.350 0.006 0.000 0.197 679 E C 1.991 178.481 176.600 -0.184 0.000 1.004 679 E CA 1.706 57.978 56.400 -0.214 0.000 0.805 679 E CB -0.329 29.294 29.700 -0.128 0.000 0.744 679 E HN 0.904 nan 8.360 nan 0.000 0.451 680 H N 0.650 119.539 119.070 -0.302 0.000 2.326 680 H HA -0.054 4.505 4.556 0.006 0.000 0.301 680 H C 1.940 177.126 175.328 -0.236 0.000 1.081 680 H CA 1.665 57.498 56.048 -0.359 0.000 1.334 680 H CB -0.183 29.009 29.762 -0.950 0.000 1.385 680 H HN 0.069 nan 8.280 nan 0.000 0.504 681 I N 0.334 120.693 120.570 -0.352 0.000 2.142 681 I HA -0.274 3.899 4.170 0.006 0.000 0.240 681 I C 2.767 178.781 176.117 -0.170 0.000 1.078 681 I CA 1.189 62.368 61.300 -0.203 0.000 1.343 681 I CB -0.630 37.310 38.000 -0.100 0.000 1.046 681 I HN 0.446 nan 8.210 nan 0.000 0.405 682 A N 1.027 123.626 122.820 -0.367 0.000 1.902 682 A HA -0.140 4.183 4.320 0.006 0.000 0.217 682 A C 2.447 179.980 177.584 -0.085 0.000 1.181 682 A CA 1.968 53.833 52.037 -0.287 0.000 0.623 682 A CB -1.489 17.188 19.000 -0.537 0.000 0.818 682 A HN 0.483 nan 8.150 nan 0.000 0.443 683 G N -0.717 108.003 108.800 -0.133 0.000 2.440 683 G HA2 -0.238 3.726 3.960 0.006 0.000 0.218 683 G HA3 -0.238 3.726 3.960 0.006 0.000 0.218 683 G C 1.795 176.652 174.900 -0.072 0.000 1.154 683 G CA 0.912 45.964 45.100 -0.080 0.000 0.767 683 G HN 0.548 nan 8.290 nan 0.000 0.552 684 R N -0.366 120.049 120.500 -0.142 0.000 2.066 684 R HA -0.002 4.341 4.340 0.006 0.000 0.232 684 R C 2.719 179.020 176.300 0.003 0.000 1.131 684 R CA 1.166 57.195 56.100 -0.118 0.000 0.955 684 R CB -0.595 29.564 30.300 -0.235 0.000 0.851 684 R HN 0.302 nan 8.270 nan 0.000 0.432 685 V N 1.212 121.177 119.914 0.086 0.000 2.343 685 V HA -0.245 3.878 4.120 0.006 0.000 0.247 685 V C 2.428 178.579 176.094 0.095 0.000 1.051 685 V CA 2.195 64.585 62.300 0.150 0.000 1.036 685 V CB -0.466 31.522 31.823 0.275 0.000 0.654 685 V HN 0.477 nan 8.190 nan 0.000 0.451 686 S N -0.279 115.469 115.700 0.079 0.000 2.447 686 S HA -0.214 4.259 4.470 0.006 0.000 0.233 686 S C 1.720 176.341 174.600 0.034 0.000 1.006 686 S CA 1.165 59.397 58.200 0.052 0.000 0.957 686 S CB -0.350 62.878 63.200 0.047 0.000 0.773 686 S HN 0.720 nan 8.310 nan 0.000 0.507 687 Q N 1.164 120.984 119.800 0.033 0.000 2.392 687 Q HA 0.295 4.638 4.340 0.006 0.000 0.203 687 Q C 0.222 176.256 176.000 0.057 0.000 0.917 687 Q CA -0.052 55.772 55.803 0.036 0.000 0.939 687 Q CB 0.305 29.057 28.738 0.023 0.000 1.063 687 Q HN 0.437 nan 8.270 nan 0.000 0.516 688 S N 0.700 116.438 115.700 0.064 0.000 2.600 688 S HA 0.083 4.556 4.470 0.006 0.000 0.265 688 S C -0.262 174.419 174.600 0.135 0.000 1.325 688 S CA -0.621 57.639 58.200 0.100 0.000 1.002 688 S CB 0.307 63.566 63.200 0.098 0.000 0.921 688 S HN 0.233 nan 8.310 nan 0.000 0.554 689 F N 2.757 122.717 119.950 0.018 0.000 2.557 689 F HA 0.138 4.669 4.527 0.007 0.000 0.384 689 F C 0.999 176.808 175.800 0.015 0.000 1.057 689 F CA -0.164 57.846 58.000 0.015 0.000 1.169 689 F CB -0.676 38.334 39.000 0.016 0.000 1.070 689 F HN 0.673 nan 8.300 nan 0.000 0.554 690 K N 3.656 123.712 120.400 -0.572 0.000 3.096 690 K HA -0.217 4.106 4.320 0.006 0.000 0.266 690 K C -0.905 175.550 176.600 -0.240 0.000 1.043 690 K CA 0.590 56.564 56.287 -0.523 0.000 0.758 690 K CB -1.889 30.123 32.500 -0.813 0.000 1.260 690 K HN 0.548 nan 8.250 nan 0.000 0.481 691 C N 1.133 120.355 119.300 -0.129 0.000 2.242 691 C HA 0.213 4.676 4.460 0.006 0.000 0.317 691 C C 1.111 176.065 174.990 -0.059 0.000 1.087 691 C CA -0.786 58.191 59.018 -0.068 0.000 1.535 691 C CB 0.052 27.785 27.740 -0.011 0.000 1.893 691 C HN 0.429 nan 8.230 nan 0.000 0.426 692 D N 0.590 120.945 120.400 -0.075 0.000 2.469 692 D HA 0.104 4.747 4.640 0.006 0.000 0.240 692 D C 0.142 176.400 176.300 -0.071 0.000 1.087 692 D CA 0.675 54.637 54.000 -0.064 0.000 0.876 692 D CB 0.989 41.749 40.800 -0.067 0.000 1.160 692 D HN 0.326 nan 8.370 nan 0.000 0.497 693 V N 1.960 121.821 119.914 -0.088 0.000 2.444 693 V HA 0.360 4.483 4.120 0.006 0.000 0.294 693 V C -0.342 175.665 176.094 -0.145 0.000 1.022 693 V CA -0.834 61.402 62.300 -0.107 0.000 0.850 693 V CB 2.678 34.447 31.823 -0.090 0.000 0.992 693 V HN -0.171 nan 8.190 nan 0.000 0.426 694 V N 6.331 126.118 119.914 -0.213 0.000 2.555 694 V HA 0.618 4.742 4.120 0.006 0.000 0.302 694 V C -0.483 175.441 176.094 -0.283 0.000 1.038 694 V CA -0.375 61.733 62.300 -0.321 0.000 0.887 694 V CB 2.372 33.796 31.823 -0.664 0.000 0.991 694 V HN 0.627 nan 8.190 nan 0.000 0.434 695 V N 5.664 125.445 119.914 -0.222 0.000 2.385 695 V HA 0.337 4.460 4.120 0.006 0.000 0.269 695 V C -0.056 175.932 176.094 -0.177 0.000 1.043 695 V CA -0.421 61.783 62.300 -0.159 0.000 0.906 695 V CB 1.295 33.082 31.823 -0.060 0.000 0.995 695 V HN 0.918 nan 8.190 nan 0.000 0.467 696 D N 4.438 124.755 120.400 -0.138 0.000 2.441 696 D HA 0.401 5.045 4.640 0.006 0.000 0.221 696 D C 0.922 177.175 176.300 -0.078 0.000 1.156 696 D CA -0.021 53.983 54.000 0.007 0.000 0.896 696 D CB 1.662 42.507 40.800 0.075 0.000 1.028 696 D HN 0.558 nan 8.370 nan 0.000 0.509 697 A N 3.550 126.222 122.820 -0.247 0.000 2.015 697 A HA -0.015 4.309 4.320 0.006 0.000 0.219 697 A C 0.587 177.691 177.584 -0.800 0.000 1.163 697 A CA 0.652 52.246 52.037 -0.737 0.000 0.646 697 A CB -0.140 17.922 19.000 -1.563 0.000 0.806 697 A HN 0.511 nan 8.150 nan 0.000 0.448 698 F N -0.939 118.931 119.950 -0.133 0.000 2.710 698 F HA 0.206 4.736 4.527 0.005 0.000 0.345 698 F C 1.237 177.049 175.800 0.021 0.000 1.362 698 F CA -0.699 57.277 58.000 -0.039 0.000 1.175 698 F CB 0.506 39.477 39.000 -0.049 0.000 1.561 698 F HN 0.289 nan 8.300 nan 0.000 0.593 699 C N -0.907 118.469 119.300 0.126 0.000 2.481 699 C HA 0.489 4.953 4.460 0.006 0.000 0.275 699 C C 1.898 176.942 174.990 0.089 0.000 1.419 699 C CA 0.208 59.303 59.018 0.128 0.000 1.773 699 C CB -1.243 26.573 27.740 0.126 0.000 1.862 699 C HN 1.002 nan 8.230 nan 0.000 0.530 700 G N 1.426 110.270 108.800 0.074 0.000 2.614 700 G HA2 -0.343 3.620 3.960 0.006 0.000 0.303 700 G HA3 -0.343 3.620 3.960 0.006 0.000 0.303 700 G C 0.710 175.581 174.900 -0.049 0.000 1.270 700 G CA 2.153 47.261 45.100 0.012 0.000 0.988 700 G HN 1.614 nan 8.290 nan 0.000 0.551 701 V N -1.204 118.636 119.914 -0.123 0.000 3.592 701 V HA 0.498 4.621 4.120 0.006 0.000 0.272 701 V C 1.969 177.860 176.094 -0.339 0.000 1.228 701 V CA 1.385 63.531 62.300 -0.256 0.000 1.173 701 V CB -0.488 31.138 31.823 -0.328 0.000 0.873 701 V HN 2.895 nan 8.190 nan 0.000 0.476 702 G N -0.809 107.884 108.800 -0.178 0.000 2.134 702 G HA2 -0.161 3.802 3.960 0.006 0.000 0.209 702 G HA3 -0.161 3.802 3.960 0.006 0.000 0.209 702 G C 0.869 175.666 174.900 -0.171 0.000 0.993 702 G CA 0.122 45.160 45.100 -0.104 0.000 0.669 702 G HN 1.087 nan 8.290 nan 0.000 0.519 703 G N 0.779 109.462 108.800 -0.196 0.000 2.446 703 G HA2 -0.245 3.718 3.960 0.006 0.000 0.217 703 G HA3 -0.245 3.718 3.960 0.006 0.000 0.217 703 G C 1.547 176.496 174.900 0.082 0.000 1.168 703 G CA 1.663 46.701 45.100 -0.103 0.000 0.771 703 G HN 0.534 nan 8.290 nan 0.000 0.551 704 N N 0.268 118.964 118.700 -0.007 0.000 2.171 704 N HA -0.070 4.673 4.740 0.006 0.000 0.184 704 N C 2.369 177.799 175.510 -0.133 0.000 1.021 704 N CA 1.444 54.381 53.050 -0.190 0.000 0.854 704 N CB -0.904 37.417 38.487 -0.277 0.000 0.994 704 N HN 0.189 nan 8.380 nan 0.000 0.426 705 T N 2.467 117.049 114.554 0.046 0.000 2.653 705 T HA -0.116 4.238 4.350 0.006 0.000 0.268 705 T C 2.116 176.829 174.700 0.021 0.000 1.035 705 T CA 1.067 63.224 62.100 0.096 0.000 1.154 705 T CB -0.336 68.556 68.868 0.041 0.000 0.862 705 T HN 0.178 nan 8.240 nan 0.000 0.441 706 I N 0.892 121.423 120.570 -0.066 0.000 2.208 706 I HA -0.215 3.958 4.170 0.006 0.000 0.245 706 I C 2.793 178.841 176.117 -0.115 0.000 1.097 706 I CA 1.137 62.358 61.300 -0.132 0.000 1.363 706 I CB -0.324 37.469 38.000 -0.346 0.000 1.051 706 I HN 0.197 nan 8.210 nan 0.000 0.413 707 Q N -0.039 119.657 119.800 -0.172 0.000 2.123 707 Q HA -0.120 4.223 4.340 0.006 0.000 0.199 707 Q C 2.211 178.052 176.000 -0.266 0.000 0.966 707 Q CA 1.608 57.259 55.803 -0.254 0.000 0.845 707 Q CB -0.506 28.006 28.738 -0.377 0.000 0.907 707 Q HN 0.440 nan 8.270 nan 0.000 0.439 708 F N 1.098 120.963 119.950 -0.142 0.000 2.134 708 F HA -0.112 4.419 4.527 0.006 0.000 0.299 708 F C 2.436 178.182 175.800 -0.090 0.000 1.097 708 F CA 1.067 58.990 58.000 -0.129 0.000 1.264 708 F CB -0.882 38.026 39.000 -0.154 0.000 1.001 708 F HN 0.061 nan 8.300 nan 0.000 0.479 709 A N 0.003 122.881 122.820 0.098 0.000 1.972 709 A HA -0.104 4.219 4.320 0.006 0.000 0.219 709 A C 2.191 179.794 177.584 0.031 0.000 1.169 709 A CA 1.218 53.279 52.037 0.041 0.000 0.635 709 A CB -1.092 17.915 19.000 0.012 0.000 0.810 709 A HN 0.407 nan 8.150 nan 0.000 0.446 710 L N 0.069 121.304 121.223 0.020 0.000 2.275 710 L HA -0.108 4.236 4.340 0.006 0.000 0.215 710 L C 2.686 179.568 176.870 0.020 0.000 1.119 710 L CA 1.520 56.376 54.840 0.028 0.000 0.790 710 L CB -0.517 41.559 42.059 0.029 0.000 0.919 710 L HN 0.650 nan 8.230 nan 0.000 0.443 711 T N -3.117 111.446 114.554 0.015 0.000 3.113 711 T HA 0.357 4.710 4.350 0.006 0.000 0.256 711 T C 0.971 175.684 174.700 0.022 0.000 1.131 711 T CA 0.337 62.447 62.100 0.017 0.000 1.074 711 T CB 0.112 68.993 68.868 0.022 0.000 0.944 711 T HN 0.473 nan 8.240 nan 0.000 0.516 715 V N 3.569 123.399 119.914 -0.140 0.000 2.588 715 V HA 0.541 4.665 4.120 0.006 0.000 0.304 715 V C -0.014 175.951 176.094 -0.214 0.000 1.042 715 V CA -0.777 61.411 62.300 -0.186 0.000 0.877 715 V CB 2.139 33.855 31.823 -0.179 0.000 0.996 715 V HN 0.560 nan 8.190 nan 0.000 0.425 716 I N 4.035 124.494 120.570 -0.185 0.000 2.306 716 I HA 0.623 4.796 4.170 0.006 0.000 0.288 716 I C 0.508 176.529 176.117 -0.160 0.000 1.036 716 I CA -0.223 60.980 61.300 -0.161 0.000 1.221 716 I CB 1.255 39.199 38.000 -0.093 0.000 1.385 716 I HN 0.696 nan 8.210 nan 0.000 0.472 717 A N 8.314 131.004 122.820 -0.216 0.000 2.260 717 A HA 0.797 5.121 4.320 0.006 0.000 0.314 717 A C -0.465 177.124 177.584 0.008 0.000 1.257 717 A CA -0.381 51.581 52.037 -0.125 0.000 0.871 717 A CB 0.383 19.247 19.000 -0.227 0.000 1.166 717 A HN 0.698 nan 8.150 nan 0.000 0.522 718 I N 2.246 122.817 120.570 0.003 0.000 2.433 718 I HA 0.434 4.608 4.170 0.006 0.000 0.292 718 I C -0.804 175.307 176.117 -0.010 0.000 1.001 718 I CA -0.383 60.921 61.300 0.007 0.000 1.119 718 I CB 2.023 40.020 38.000 -0.005 0.000 1.289 718 I HN 0.609 nan 8.210 nan 0.000 0.438 719 D N 5.134 125.549 120.400 0.025 0.000 2.927 719 D HA 0.259 4.902 4.640 0.006 0.000 0.219 719 D C 0.170 176.488 176.300 0.031 0.000 1.248 719 D CA -0.455 53.561 54.000 0.026 0.000 0.861 719 D CB 2.880 43.710 40.800 0.051 0.000 1.677 719 D HN 0.511 nan 8.370 nan 0.000 0.511 720 I N 1.299 121.895 120.570 0.043 0.000 2.830 720 I HA -0.098 4.075 4.170 0.006 0.000 0.263 720 I C 0.201 176.341 176.117 0.038 0.000 1.230 720 I CA 0.695 62.023 61.300 0.046 0.000 1.480 720 I CB 0.291 38.334 38.000 0.072 0.000 1.095 720 I HN 0.205 nan 8.210 nan 0.000 0.455 721 D N 0.992 121.412 120.400 0.034 0.000 2.317 721 D HA 0.159 4.802 4.640 0.006 0.000 0.234 721 D C -1.628 174.670 176.300 -0.003 0.000 1.112 721 D CA -2.582 51.429 54.000 0.018 0.000 0.840 721 D CB 1.458 42.270 40.800 0.020 0.000 1.078 721 D HN 0.032 nan 8.370 nan 0.000 0.486 722 P HA -0.108 nan 4.420 nan 0.000 0.223 722 P C 1.475 178.747 177.300 -0.048 0.000 1.151 722 P CA 0.330 63.414 63.100 -0.026 0.000 0.787 722 P CB 0.541 32.230 31.700 -0.019 0.000 0.788 723 V N 1.049 120.939 119.914 -0.040 0.000 2.307 723 V HA -0.202 3.921 4.120 0.006 0.000 0.245 723 V C 2.606 178.653 176.094 -0.078 0.000 1.045 723 V CA 1.744 64.013 62.300 -0.053 0.000 1.024 723 V CB -0.982 30.820 31.823 -0.035 0.000 0.651 723 V HN 0.070 nan 8.190 nan 0.000 0.449 724 K N -0.056 120.304 120.400 -0.066 0.000 2.032 724 K HA -0.111 4.212 4.320 0.006 0.000 0.209 724 K C 2.114 178.628 176.600 -0.143 0.000 1.048 724 K CA 1.372 57.608 56.287 -0.085 0.000 0.927 724 K CB -0.614 31.863 32.500 -0.039 0.000 0.712 724 K HN 0.317 nan 8.250 nan 0.000 0.441 725 I N 1.252 121.743 120.570 -0.131 0.000 2.127 725 I HA -0.234 3.939 4.170 0.006 0.000 0.241 725 I C 2.472 178.368 176.117 -0.367 0.000 1.075 725 I CA 1.379 62.546 61.300 -0.222 0.000 1.334 725 I CB -1.448 36.489 38.000 -0.105 0.000 1.040 725 I HN 0.051 nan 8.210 nan 0.000 0.405 726 A N 0.781 123.461 122.820 -0.235 0.000 1.933 726 A HA -0.164 4.159 4.320 0.006 0.000 0.218 726 A C 2.402 179.841 177.584 -0.242 0.000 1.175 726 A CA 1.356 53.261 52.037 -0.221 0.000 0.628 726 A CB -0.808 18.112 19.000 -0.133 0.000 0.814 726 A HN 0.426 nan 8.150 nan 0.000 0.444 727 L N -0.986 120.105 121.223 -0.220 0.000 2.093 727 L HA -0.143 4.201 4.340 0.006 0.000 0.208 727 L C 3.088 179.770 176.870 -0.313 0.000 1.085 727 L CA 0.890 55.597 54.840 -0.221 0.000 0.755 727 L CB -0.582 41.371 42.059 -0.177 0.000 0.904 727 L HN 0.429 nan 8.230 nan 0.000 0.435 728 A N 0.474 123.059 122.820 -0.392 0.000 1.908 728 A HA -0.218 4.105 4.320 0.006 0.000 0.218 728 A C 2.392 179.615 177.584 -0.601 0.000 1.181 728 A CA 1.559 53.316 52.037 -0.467 0.000 0.627 728 A CB -0.474 18.272 19.000 -0.424 0.000 0.818 728 A HN 0.331 nan 8.150 nan 0.000 0.445 729 R N -0.326 119.655 120.500 -0.864 0.000 2.083 729 R HA -0.147 4.197 4.340 0.006 0.000 0.237 729 R C 1.959 178.136 176.300 -0.205 0.000 1.137 729 R CA 1.496 57.247 56.100 -0.582 0.000 0.951 729 R CB -0.512 29.522 30.300 -0.444 0.000 0.851 729 R HN 0.514 nan 8.270 nan 0.000 0.434 730 N N 0.937 119.520 118.700 -0.195 0.000 2.036 730 N HA -0.175 4.568 4.740 0.006 0.000 0.195 730 N C 1.384 176.860 175.510 -0.056 0.000 1.037 730 N CA 1.569 54.557 53.050 -0.103 0.000 0.855 730 N CB -0.669 37.754 38.487 -0.107 0.000 1.033 730 N HN 0.343 nan 8.380 nan 0.000 0.423 731 N N 0.491 119.125 118.700 -0.111 0.000 2.104 731 N HA -0.114 4.630 4.740 0.006 0.000 0.190 731 N C 1.730 177.316 175.510 0.128 0.000 1.024 731 N CA 1.198 54.222 53.050 -0.044 0.000 0.853 731 N CB -0.125 38.167 38.487 -0.325 0.000 1.008 731 N HN 0.251 nan 8.380 nan 0.000 0.424 732 A N 1.180 124.055 122.820 0.091 0.000 1.908 732 A HA -0.218 4.105 4.320 0.006 0.000 0.218 732 A C 1.991 179.677 177.584 0.171 0.000 1.181 732 A CA 1.546 53.689 52.037 0.177 0.000 0.627 732 A CB -0.502 18.675 19.000 0.295 0.000 0.818 732 A HN 0.303 nan 8.150 nan 0.000 0.445 733 E N -0.657 119.612 120.200 0.115 0.000 2.106 733 E HA -0.094 4.260 4.350 0.006 0.000 0.192 733 E C 1.951 178.602 176.600 0.084 0.000 0.984 733 E CA 1.087 57.539 56.400 0.086 0.000 0.806 733 E CB -0.184 29.544 29.700 0.046 0.000 0.750 733 E HN 0.370 nan 8.360 nan 0.000 0.458 734 V N 0.217 120.187 119.914 0.094 0.000 2.332 734 V HA -0.256 3.867 4.120 0.006 0.000 0.248 734 V C 1.416 177.505 176.094 -0.009 0.000 1.055 734 V CA 1.687 64.005 62.300 0.030 0.000 1.038 734 V CB -0.428 31.407 31.823 0.021 0.000 0.651 734 V HN 0.347 nan 8.190 nan 0.000 0.450 735 Y N 0.335 120.670 120.300 0.059 0.000 2.490 735 Y HA 0.374 4.928 4.550 0.006 0.000 0.281 735 Y C 1.840 177.772 175.900 0.054 0.000 1.174 735 Y CA 0.435 58.578 58.100 0.071 0.000 1.295 735 Y CB -0.278 38.239 38.460 0.094 0.000 1.062 735 Y HN 0.347 nan 8.280 nan 0.000 0.522 736 G N 1.453 110.345 108.800 0.153 0.000 2.198 736 G HA2 -0.303 3.661 3.960 0.006 0.000 0.260 736 G HA3 -0.303 3.661 3.960 0.006 0.000 0.260 736 G C 0.271 175.230 174.900 0.098 0.000 1.025 736 G CA 0.783 45.942 45.100 0.099 0.000 0.769 736 G HN 0.504 nan 8.290 nan 0.000 0.507 737 I N -4.338 116.301 120.570 0.116 0.000 4.026 737 I HA 0.724 4.897 4.170 0.006 0.000 0.324 737 I C 1.797 177.957 176.117 0.070 0.000 1.474 737 I CA -0.013 61.337 61.300 0.084 0.000 1.107 737 I CB -0.252 37.796 38.000 0.081 0.000 1.345 737 I HN 0.174 nan 8.210 nan 0.000 0.531 738 A N 2.067 124.941 122.820 0.091 0.000 1.948 738 A HA -0.252 4.071 4.320 0.006 0.000 0.220 738 A C 2.019 179.637 177.584 0.056 0.000 1.177 738 A CA 2.303 54.403 52.037 0.105 0.000 0.636 738 A CB -0.838 18.230 19.000 0.114 0.000 0.815 738 A HN 0.699 nan 8.150 nan 0.000 0.449 739 D N -0.663 119.760 120.400 0.037 0.000 2.309 739 D HA -0.169 4.475 4.640 0.006 0.000 0.212 739 D C 1.218 177.513 176.300 -0.009 0.000 0.968 739 D CA 1.062 55.071 54.000 0.016 0.000 0.882 739 D CB -0.239 40.571 40.800 0.016 0.000 0.918 739 D HN 0.309 nan 8.370 nan 0.000 0.503 740 K N -0.019 120.372 120.400 -0.016 0.000 2.400 740 K HA 0.222 4.546 4.320 0.006 0.000 0.194 740 K C 0.691 177.233 176.600 -0.097 0.000 1.033 740 K CA -0.008 56.254 56.287 -0.041 0.000 1.021 740 K CB 0.997 33.483 32.500 -0.023 0.000 0.808 740 K HN 0.328 nan 8.250 nan 0.000 0.505 741 I N 1.665 122.151 120.570 -0.141 0.000 2.474 741 I HA 0.135 4.309 4.170 0.006 0.000 0.294 741 I C -0.181 175.746 176.117 -0.317 0.000 1.005 741 I CA -0.698 60.412 61.300 -0.317 0.000 1.113 741 I CB 1.868 39.523 38.000 -0.576 0.000 1.289 741 I HN -0.248 nan 8.210 nan 0.000 0.436 742 E N 5.680 125.688 120.200 -0.321 0.000 2.092 742 E HA 0.343 4.696 4.350 0.006 0.000 0.271 742 E C -1.079 175.346 176.600 -0.292 0.000 0.919 742 E CA -0.490 55.781 56.400 -0.215 0.000 0.760 742 E CB 1.065 30.699 29.700 -0.111 0.000 1.106 742 E HN 0.229 nan 8.360 nan 0.000 0.408 743 F N 2.761 122.697 119.950 -0.023 0.000 2.412 743 F HA 0.346 4.876 4.527 0.006 0.000 0.348 743 F C 0.780 176.567 175.800 -0.021 0.000 1.102 743 F CA -0.290 57.695 58.000 -0.026 0.000 1.196 743 F CB 0.634 39.615 39.000 -0.031 0.000 1.144 743 F HN 0.233 nan 8.300 nan 0.000 0.541 744 I N 3.266 123.930 120.570 0.157 0.000 2.478 744 I HA 0.195 4.369 4.170 0.006 0.000 0.287 744 I C -1.008 175.158 176.117 0.081 0.000 1.042 744 I CA -0.617 60.737 61.300 0.090 0.000 1.067 744 I CB 1.802 39.830 38.000 0.046 0.000 1.233 744 I HN 0.529 nan 8.210 nan 0.000 0.431 745 C N 6.309 125.644 119.300 0.059 0.000 2.349 745 C HA 0.864 5.327 4.460 0.006 0.000 0.348 745 C C 0.649 175.657 174.990 0.029 0.000 1.223 745 C CA 0.427 59.468 59.018 0.038 0.000 1.746 745 C CB -1.553 26.199 27.740 0.020 0.000 2.360 745 C HN 1.018 nan 8.230 nan 0.000 0.533 746 G N 4.553 113.370 108.800 0.029 0.000 2.349 746 G HA2 0.305 4.268 3.960 0.006 0.000 0.294 746 G HA3 0.305 4.268 3.960 0.006 0.000 0.294 746 G C -1.935 172.980 174.900 0.024 0.000 1.380 746 G CA -0.390 44.725 45.100 0.026 0.000 0.811 746 G HN 0.560 nan 8.290 nan 0.000 0.519 747 D N -0.052 120.363 120.400 0.025 0.000 2.325 747 D HA 0.264 4.907 4.640 0.006 0.000 0.251 747 D C 1.179 177.480 176.300 0.002 0.000 1.196 747 D CA -0.671 53.346 54.000 0.029 0.000 0.866 747 D CB 0.903 41.724 40.800 0.036 0.000 1.101 747 D HN 0.155 nan 8.370 nan 0.000 0.476 748 F N 4.547 124.383 119.950 -0.190 0.000 2.120 748 F HA -0.223 4.307 4.527 0.005 0.000 0.300 748 F C 1.688 177.401 175.800 -0.145 0.000 1.095 748 F CA 1.479 59.325 58.000 -0.255 0.000 1.249 748 F CB -0.113 38.558 39.000 -0.549 0.000 0.995 748 F HN 0.466 nan 8.300 nan 0.000 0.480 749 L N -0.366 120.739 121.223 -0.197 0.000 2.131 749 L HA -0.221 4.123 4.340 0.006 0.000 0.210 749 L C 2.346 179.055 176.870 -0.268 0.000 1.092 749 L CA 1.032 55.717 54.840 -0.258 0.000 0.759 749 L CB -0.675 41.370 42.059 -0.023 0.000 0.903 749 L HN 0.265 nan 8.230 nan 0.000 0.435 750 L N -1.026 120.101 121.223 -0.160 0.000 2.270 750 L HA -0.081 4.263 4.340 0.006 0.000 0.210 750 L C 2.238 179.068 176.870 -0.068 0.000 1.104 750 L CA 0.526 55.318 54.840 -0.079 0.000 0.804 750 L CB -0.117 41.948 42.059 0.010 0.000 0.937 750 L HN 0.244 nan 8.230 nan 0.000 0.450 751 L N -0.559 120.582 121.223 -0.137 0.000 2.307 751 L HA 0.048 4.391 4.340 0.006 0.000 0.211 751 L C 2.824 179.536 176.870 -0.263 0.000 1.099 751 L CA 0.551 55.358 54.840 -0.056 0.000 0.816 751 L CB -0.522 41.523 42.059 -0.023 0.000 0.952 751 L HN 0.154 nan 8.230 nan 0.000 0.455 752 A N -0.091 122.385 122.820 -0.573 0.000 1.917 752 A HA -0.228 4.095 4.320 0.006 0.000 0.219 752 A C 2.414 179.691 177.584 -0.511 0.000 1.182 752 A CA 2.227 53.865 52.037 -0.665 0.000 0.633 752 A CB -0.678 17.670 19.000 -1.087 0.000 0.819 752 A HN 0.372 nan 8.150 nan 0.000 0.448 753 S N -0.969 114.309 115.700 -0.704 0.000 2.537 753 S HA -0.028 4.446 4.470 0.006 0.000 0.240 753 S C 0.550 174.689 174.600 -0.769 0.000 0.981 753 S CA 0.956 58.684 58.200 -0.787 0.000 0.948 753 S CB -0.396 62.209 63.200 -0.991 0.000 0.759 753 S HN 0.570 nan 8.310 nan 0.000 0.531 754 F N 0.518 120.400 119.950 -0.113 0.000 2.654 754 F HA 0.459 4.989 4.527 0.006 0.000 0.303 754 F C 0.273 176.028 175.800 -0.075 0.000 1.099 754 F CA -0.686 57.264 58.000 -0.082 0.000 1.270 754 F CB -0.215 38.741 39.000 -0.075 0.000 1.024 754 F HN -0.008 nan 8.300 nan 0.000 0.548 755 L N 0.733 121.953 121.223 -0.005 0.000 2.344 755 L HA 0.505 4.848 4.340 0.006 0.000 0.272 755 L C -0.019 176.835 176.870 -0.026 0.000 1.035 755 L CA -0.812 54.022 54.840 -0.010 0.000 0.807 755 L CB 1.920 43.961 42.059 -0.029 0.000 1.237 755 L HN -0.114 nan 8.230 nan 0.000 0.442 756 K N 1.922 122.308 120.400 -0.023 0.000 2.463 756 K HA 0.826 5.150 4.320 0.006 0.000 0.255 756 K C -1.607 174.967 176.600 -0.044 0.000 0.942 756 K CA -0.310 55.958 56.287 -0.033 0.000 0.814 756 K CB 1.922 34.407 32.500 -0.025 0.000 1.122 756 K HN 0.774 nan 8.250 nan 0.000 0.425 757 A N 3.027 125.816 122.820 -0.052 0.000 2.597 757 A HA 0.285 4.609 4.320 0.006 0.000 0.292 757 A C -0.768 176.777 177.584 -0.065 0.000 1.057 757 A CA -0.681 51.316 52.037 -0.066 0.000 0.674 757 A CB 1.163 20.118 19.000 -0.075 0.000 1.278 757 A HN 0.763 nan 8.150 nan 0.000 0.416 758 D N -0.510 119.846 120.400 -0.074 0.000 2.271 758 D HA 0.205 4.848 4.640 0.006 0.000 0.206 758 D C 0.301 176.571 176.300 -0.050 0.000 0.967 758 D CA 1.505 55.468 54.000 -0.063 0.000 0.867 758 D CB 0.529 41.285 40.800 -0.075 0.000 0.960 758 D HN 0.294 nan 8.370 nan 0.000 0.509 759 V N 0.867 120.736 119.914 -0.075 0.000 2.841 759 V HA 0.350 4.473 4.120 0.006 0.000 0.310 759 V C -0.334 175.697 176.094 -0.105 0.000 1.090 759 V CA -0.927 61.332 62.300 -0.069 0.000 0.930 759 V CB 3.032 34.805 31.823 -0.083 0.000 1.014 759 V HN -0.302 nan 8.190 nan 0.000 0.425 760 V N 3.958 123.821 119.914 -0.085 0.000 2.448 760 V HA 0.493 4.617 4.120 0.006 0.000 0.295 760 V C -0.853 175.197 176.094 -0.073 0.000 1.025 760 V CA -0.485 61.748 62.300 -0.112 0.000 0.859 760 V CB 1.653 33.401 31.823 -0.126 0.000 0.988 760 V HN 0.734 nan 8.190 nan 0.000 0.431 761 F N 6.426 126.238 119.950 -0.231 0.000 2.411 761 F HA 0.703 5.232 4.527 0.005 0.000 0.352 761 F C -0.715 175.016 175.800 -0.116 0.000 1.123 761 F CA -0.605 57.325 58.000 -0.117 0.000 1.044 761 F CB 0.954 39.936 39.000 -0.031 0.000 1.135 761 F HN 0.309 nan 8.300 nan 0.000 0.461 762 L N 5.873 126.589 121.223 -0.845 0.000 2.319 762 L HA 0.411 4.754 4.340 0.006 0.000 0.281 762 L C -0.152 176.323 176.870 -0.658 0.000 1.005 762 L CA -0.609 53.828 54.840 -0.671 0.000 0.828 762 L CB 1.718 43.285 42.059 -0.819 0.000 1.227 762 L HN 0.659 nan 8.230 nan 0.000 0.415 763 S N 4.039 119.535 115.700 -0.340 0.000 2.204 763 S HA 0.445 4.918 4.470 0.006 0.000 0.147 763 S C -2.424 172.091 174.600 -0.141 0.000 1.711 763 S CA -1.097 57.072 58.200 -0.052 0.000 1.274 763 S CB 0.352 63.582 63.200 0.049 0.000 1.257 763 S HN 0.280 nan 8.310 nan 0.000 0.404 764 P HA 0.303 nan 4.420 nan 0.000 0.272 764 P C -2.767 174.360 177.300 -0.288 0.000 1.240 764 P CA -1.256 61.377 63.100 -0.778 0.000 0.791 764 P CB -0.258 31.192 31.700 -0.417 0.000 0.978 765 P HA 0.041 nan 4.420 nan 0.000 0.267 765 P C -0.614 176.824 177.300 0.229 0.000 1.209 765 P CA 0.167 63.228 63.100 -0.065 0.000 0.763 765 P CB 0.145 31.836 31.700 -0.015 0.000 0.816 775 E N 0.238 120.447 120.200 0.015 0.000 2.075 775 E HA 0.133 4.487 4.350 0.006 0.000 0.190 775 E C 0.068 176.675 176.600 0.012 0.000 0.969 775 E CA 1.587 57.993 56.400 0.011 0.000 0.815 775 E CB 0.393 30.096 29.700 0.004 0.000 0.776 775 E HN 0.369 nan 8.360 nan 0.000 0.457 776 T N 0.433 114.991 114.554 0.007 0.000 2.812 776 T HA 0.286 4.639 4.350 0.006 0.000 0.282 776 T C -1.243 173.467 174.700 0.016 0.000 0.990 776 T CA -0.570 61.537 62.100 0.011 0.000 0.960 776 T CB 0.834 69.699 68.868 -0.005 0.000 0.948 776 T HN 0.103 nan 8.240 nan 0.000 0.438 777 F N 3.623 123.497 119.950 -0.126 0.000 2.445 777 F HA 0.316 4.846 4.527 0.005 0.000 0.359 777 F C 0.368 176.079 175.800 -0.149 0.000 1.101 777 F CA -0.596 57.307 58.000 -0.163 0.000 1.177 777 F CB 0.514 39.352 39.000 -0.269 0.000 1.110 777 F HN 0.370 nan 8.300 nan 0.000 0.522 778 D N 6.970 127.028 120.400 -0.570 0.000 2.373 778 D HA 0.110 4.753 4.640 0.006 0.000 0.227 778 D C 1.179 177.206 176.300 -0.455 0.000 1.091 778 D CA -0.299 53.490 54.000 -0.353 0.000 0.840 778 D CB 0.673 41.328 40.800 -0.242 0.000 1.060 778 D HN 0.642 nan 8.370 nan 0.000 0.502 779 I N 1.730 122.200 120.570 -0.167 0.000 2.493 779 I HA -0.051 4.122 4.170 0.006 0.000 0.254 779 I C 2.093 178.217 176.117 0.011 0.000 1.160 779 I CA 0.443 61.694 61.300 -0.081 0.000 1.445 779 I CB 0.029 37.909 38.000 -0.200 0.000 1.086 779 I HN 0.190 nan 8.210 nan 0.000 0.433 780 R N 1.151 121.738 120.500 0.145 0.000 2.090 780 R HA 0.005 4.348 4.340 0.006 0.000 0.228 780 R C 0.756 177.084 176.300 0.047 0.000 1.110 780 R CA 1.330 57.560 56.100 0.217 0.000 0.973 780 R CB -0.034 30.410 30.300 0.239 0.000 0.869 780 R HN 0.392 nan 8.270 nan 0.000 0.440 785 P HA 0.289 nan 4.420 nan 0.000 0.277 785 P C -0.678 176.721 177.300 0.165 0.000 1.271 785 P CA -0.347 62.852 63.100 0.165 0.000 0.795 785 P CB 0.378 32.200 31.700 0.203 0.000 1.101 786 D N -0.126 120.366 120.400 0.155 0.000 2.772 786 D HA -0.091 4.552 4.640 0.006 0.000 0.227 786 D C 1.592 178.025 176.300 0.221 0.000 1.114 786 D CA 0.869 54.973 54.000 0.174 0.000 0.832 786 D CB 0.339 41.239 40.800 0.167 0.000 1.154 786 D HN 0.499 nan 8.370 nan 0.000 0.514 787 G N 3.362 112.285 108.800 0.204 0.000 2.448 787 G HA2 -0.261 3.703 3.960 0.006 0.000 0.219 787 G HA3 -0.261 3.703 3.960 0.006 0.000 0.219 787 G C 1.421 176.420 174.900 0.165 0.000 1.127 787 G CA 0.187 45.407 45.100 0.200 0.000 0.766 787 G HN 0.543 nan 8.290 nan 0.000 0.552 788 F N 0.417 120.462 119.950 0.157 0.000 2.206 788 F HA 0.110 4.640 4.527 0.005 0.000 0.298 788 F C 2.584 178.493 175.800 0.182 0.000 1.090 788 F CA 1.263 59.349 58.000 0.143 0.000 1.323 788 F CB 0.038 39.074 39.000 0.061 0.000 1.028 788 F HN 0.108 nan 8.300 nan 0.000 0.492 789 E N 1.002 121.399 120.200 0.328 0.000 2.051 789 E HA -0.168 4.185 4.350 0.006 0.000 0.192 789 E C 2.099 178.832 176.600 0.223 0.000 0.991 789 E CA 1.397 57.934 56.400 0.228 0.000 0.799 789 E CB -0.484 29.323 29.700 0.179 0.000 0.748 789 E HN 0.407 nan 8.360 nan 0.000 0.449 790 I N -0.171 120.566 120.570 0.277 0.000 2.208 790 I HA -0.252 3.922 4.170 0.006 0.000 0.245 790 I C 2.148 178.417 176.117 0.255 0.000 1.097 790 I CA 1.191 62.691 61.300 0.332 0.000 1.363 790 I CB -0.329 37.874 38.000 0.339 0.000 1.051 790 I HN 0.123 nan 8.210 nan 0.000 0.413 791 F N 1.488 121.485 119.950 0.078 0.000 2.146 791 F HA -0.166 4.364 4.527 0.004 0.000 0.298 791 F C 2.761 178.559 175.800 -0.003 0.000 1.096 791 F CA 1.428 59.415 58.000 -0.021 0.000 1.275 791 F CB -0.210 38.761 39.000 -0.047 0.000 1.008 791 F HN -0.170 nan 8.300 nan 0.000 0.480 792 R N 0.317 120.954 120.500 0.229 0.000 2.083 792 R HA -0.190 4.153 4.340 0.006 0.000 0.237 792 R C 2.173 178.456 176.300 -0.028 0.000 1.137 792 R CA 2.038 58.209 56.100 0.118 0.000 0.951 792 R CB -0.579 29.803 30.300 0.137 0.000 0.851 792 R HN 0.382 nan 8.270 nan 0.000 0.434 793 L N 0.178 121.378 121.223 -0.038 0.000 2.093 793 L HA -0.118 4.226 4.340 0.006 0.000 0.208 793 L C 2.471 179.236 176.870 -0.175 0.000 1.085 793 L CA 1.338 56.083 54.840 -0.157 0.000 0.755 793 L CB -0.177 41.733 42.059 -0.247 0.000 0.904 793 L HN 0.164 nan 8.230 nan 0.000 0.435 794 S N -0.596 115.055 115.700 -0.082 0.000 2.399 794 S HA -0.213 4.260 4.470 0.006 0.000 0.231 794 S C 1.950 176.398 174.600 -0.253 0.000 1.022 794 S CA 1.187 59.329 58.200 -0.097 0.000 0.983 794 S CB -0.172 62.896 63.200 -0.219 0.000 0.803 794 S HN 0.217 nan 8.310 nan 0.000 0.480 795 K N 1.713 121.914 120.400 -0.332 0.000 2.147 795 K HA 0.023 4.347 4.320 0.006 0.000 0.205 795 K C 1.825 178.335 176.600 -0.150 0.000 1.049 795 K CA 1.104 57.229 56.287 -0.271 0.000 0.936 795 K CB -0.066 32.316 32.500 -0.197 0.000 0.722 795 K HN 0.224 nan 8.250 nan 0.000 0.446 796 K N -0.145 120.168 120.400 -0.145 0.000 2.152 796 K HA -0.102 4.222 4.320 0.006 0.000 0.206 796 K C 1.837 178.366 176.600 -0.117 0.000 1.048 796 K CA 1.514 57.723 56.287 -0.129 0.000 0.933 796 K CB -0.103 32.294 32.500 -0.171 0.000 0.721 796 K HN 0.199 nan 8.250 nan 0.000 0.447 797 I N -0.663 119.833 120.570 -0.123 0.000 2.400 797 I HA -0.079 4.094 4.170 0.006 0.000 0.248 797 I C 1.183 177.254 176.117 -0.077 0.000 1.109 797 I CA 0.566 61.809 61.300 -0.095 0.000 1.425 797 I CB 0.374 38.326 38.000 -0.079 0.000 1.094 797 I HN 0.046 nan 8.210 nan 0.000 0.425 798 T N -1.572 112.928 114.554 -0.090 0.000 2.770 798 T HA 0.187 4.540 4.350 0.006 0.000 0.323 798 T C -0.415 174.239 174.700 -0.077 0.000 1.683 798 T CA -0.666 61.396 62.100 -0.064 0.000 1.024 798 T CB 0.987 69.824 68.868 -0.052 0.000 1.557 798 T HN -0.079 nan 8.240 nan 0.000 0.494 799 N N 1.243 119.933 118.700 -0.016 0.000 2.405 799 N HA 0.096 4.839 4.740 0.006 0.000 0.175 799 N C 0.036 175.594 175.510 0.080 0.000 1.051 799 N CA 0.280 53.346 53.050 0.026 0.000 0.899 799 N CB -0.080 38.457 38.487 0.083 0.000 1.000 799 N HN 0.577 nan 8.380 nan 0.000 0.451 800 N N 1.295 120.037 118.700 0.070 0.000 2.549 800 N HA 0.193 4.936 4.740 0.006 0.000 0.267 800 N C -0.684 174.886 175.510 0.100 0.000 1.182 800 N CA 0.127 53.250 53.050 0.122 0.000 1.019 800 N CB 0.454 38.998 38.487 0.095 0.000 1.380 800 N HN 0.115 nan 8.380 nan 0.000 0.505 801 I N 1.472 122.151 120.570 0.182 0.000 2.509 801 I HA 0.347 4.521 4.170 0.006 0.000 0.293 801 I C -0.383 175.922 176.117 0.314 0.000 1.020 801 I CA -1.176 60.197 61.300 0.121 0.000 1.088 801 I CB 2.061 39.987 38.000 -0.123 0.000 1.267 801 I HN 0.034 nan 8.210 nan 0.000 0.430 802 V N 6.232 126.245 119.914 0.165 0.000 2.384 802 V HA 0.305 4.429 4.120 0.006 0.000 0.287 802 V C -1.007 175.104 176.094 0.028 0.000 1.020 802 V CA -0.606 61.761 62.300 0.112 0.000 0.850 802 V CB 1.504 33.441 31.823 0.189 0.000 0.987 802 V HN 0.513 nan 8.190 nan 0.000 0.436 803 Y N 4.649 124.977 120.300 0.047 0.000 2.356 803 Y HA 0.484 5.037 4.550 0.005 0.000 0.334 803 Y C -0.464 175.425 175.900 -0.018 0.000 0.958 803 Y CA -0.888 57.219 58.100 0.011 0.000 1.196 803 Y CB 1.396 39.950 38.460 0.158 0.000 1.137 803 Y HN 0.656 nan 8.280 nan 0.000 0.485 804 F N 6.982 126.983 119.950 0.085 0.000 2.424 804 F HA 0.593 5.123 4.527 0.005 0.000 0.356 804 F C -1.498 174.420 175.800 0.197 0.000 1.110 804 F CA -0.485 57.584 58.000 0.116 0.000 1.161 804 F CB 0.250 39.323 39.000 0.123 0.000 1.115 804 F HN 0.318 nan 8.300 nan 0.000 0.507 805 L N 7.402 128.276 121.223 -0.581 0.000 2.376 805 L HA 0.549 4.892 4.340 0.006 0.000 0.258 805 L C -2.338 173.928 176.870 -1.008 0.000 1.013 805 L CA -2.303 52.082 54.840 -0.758 0.000 0.822 805 L CB 2.640 44.311 42.059 -0.646 0.000 1.388 805 L HN 0.411 nan 8.230 nan 0.000 0.413 806 P HA 0.071 nan 4.420 nan 0.000 0.272 806 P C -0.073 176.855 177.300 -0.620 0.000 1.223 806 P CA -0.377 62.073 63.100 -1.083 0.000 0.784 806 P CB 0.531 31.367 31.700 -1.441 0.000 0.923 807 R N 2.346 122.616 120.500 -0.382 0.000 2.127 807 R HA -0.142 4.201 4.340 0.006 0.000 0.238 807 R C 0.957 177.135 176.300 -0.204 0.000 1.134 807 R CA 1.653 57.597 56.100 -0.260 0.000 0.975 807 R CB -1.055 29.131 30.300 -0.189 0.000 0.865 807 R HN 0.408 nan 8.270 nan 0.000 0.447 808 N N 1.464 120.044 118.700 -0.199 0.000 2.313 808 N HA 0.080 4.823 4.740 0.006 0.000 0.207 808 N C -0.304 175.155 175.510 -0.084 0.000 1.141 808 N CA 0.310 53.297 53.050 -0.104 0.000 0.830 808 N CB 0.357 38.817 38.487 -0.044 0.000 1.008 808 N HN 0.313 nan 8.380 nan 0.000 0.481 809 A N 0.644 123.352 122.820 -0.186 0.000 2.520 809 A HA 0.036 4.360 4.320 0.006 0.000 0.245 809 A C 0.186 177.721 177.584 -0.081 0.000 1.072 809 A CA -0.297 51.649 52.037 -0.152 0.000 0.761 809 A CB 0.057 18.861 19.000 -0.328 0.000 1.004 809 A HN 0.304 nan 8.150 nan 0.000 0.499 810 D N 2.811 123.190 120.400 -0.036 0.000 2.368 810 D HA 0.000 4.644 4.640 0.006 0.000 0.268 810 D C 1.012 177.288 176.300 -0.040 0.000 1.298 810 D CA -0.213 53.773 54.000 -0.024 0.000 0.938 810 D CB 0.218 41.014 40.800 -0.006 0.000 1.101 810 D HN 0.342 nan 8.370 nan 0.000 0.509 811 I N 3.196 123.757 120.570 -0.016 0.000 2.676 811 I HA -0.168 4.005 4.170 0.006 0.000 0.259 811 I C 1.538 177.660 176.117 0.008 0.000 1.194 811 I CA 0.523 61.818 61.300 -0.010 0.000 1.473 811 I CB -0.529 37.510 38.000 0.065 0.000 1.096 811 I HN 0.365 nan 8.210 nan 0.000 0.443 812 D N 0.866 121.280 120.400 0.024 0.000 2.097 812 D HA -0.175 4.468 4.640 0.006 0.000 0.195 812 D C 2.197 178.523 176.300 0.044 0.000 0.989 812 D CA 1.115 55.137 54.000 0.036 0.000 0.827 812 D CB -0.146 40.676 40.800 0.037 0.000 0.966 812 D HN 0.390 nan 8.370 nan 0.000 0.456 813 Q N 0.263 120.090 119.800 0.047 0.000 2.014 813 Q HA -0.132 4.211 4.340 0.006 0.000 0.207 813 Q C 2.432 178.395 176.000 -0.062 0.000 0.993 813 Q CA 1.202 57.058 55.803 0.088 0.000 0.850 813 Q CB -0.168 28.613 28.738 0.071 0.000 0.916 813 Q HN 0.134 nan 8.270 nan 0.000 0.417 814 V N 0.947 120.782 119.914 -0.131 0.000 2.332 814 V HA -0.322 3.802 4.120 0.006 0.000 0.248 814 V C 2.264 178.351 176.094 -0.011 0.000 1.055 814 V CA 1.927 64.138 62.300 -0.149 0.000 1.038 814 V CB -1.068 30.658 31.823 -0.162 0.000 0.651 814 V HN 0.438 nan 8.190 nan 0.000 0.450 815 A N 0.697 123.516 122.820 -0.000 0.000 1.933 815 A HA -0.202 4.121 4.320 0.006 0.000 0.218 815 A C 2.531 180.159 177.584 0.073 0.000 1.175 815 A CA 2.154 54.217 52.037 0.044 0.000 0.628 815 A CB -0.778 18.244 19.000 0.036 0.000 0.814 815 A HN 0.709 nan 8.150 nan 0.000 0.444 816 S N 0.146 115.879 115.700 0.054 0.000 2.442 816 S HA -0.085 4.389 4.470 0.006 0.000 0.236 816 S C 1.751 176.373 174.600 0.037 0.000 1.007 816 S CA 1.337 59.582 58.200 0.075 0.000 0.965 816 S CB -0.764 62.513 63.200 0.128 0.000 0.773 816 S HN 0.474 nan 8.310 nan 0.000 0.504 817 L N 1.015 122.168 121.223 -0.117 0.000 2.191 817 L HA 0.028 4.371 4.340 0.006 0.000 0.212 817 L C 2.974 179.694 176.870 -0.251 0.000 1.103 817 L CA 1.021 55.568 54.840 -0.487 0.000 0.769 817 L CB -0.741 40.480 42.059 -1.397 0.000 0.908 817 L HN 0.476 nan 8.230 nan 0.000 0.438 818 A N 0.072 122.947 122.820 0.091 0.000 2.209 818 A HA 0.317 4.640 4.320 0.006 0.000 0.212 818 A C 1.301 178.993 177.584 0.180 0.000 1.158 818 A CA 0.779 52.983 52.037 0.279 0.000 0.742 818 A CB -0.711 18.498 19.000 0.349 0.000 0.790 818 A HN 0.488 nan 8.150 nan 0.000 0.472 819 G N -0.724 108.148 108.800 0.120 0.000 2.733 819 G HA2 -0.062 3.901 3.960 0.006 0.000 0.686 819 G HA3 -0.062 3.901 3.960 0.006 0.000 0.686 819 G C -2.793 172.159 174.900 0.087 0.000 1.373 819 G CA -0.479 44.683 45.100 0.102 0.000 0.838 819 G HN 0.301 nan 8.290 nan 0.000 0.588 820 P HA 0.334 nan 4.420 nan 0.000 0.262 820 P C 1.167 178.502 177.300 0.058 0.000 1.199 820 P CA 1.787 64.921 63.100 0.057 0.000 0.763 820 P CB 0.512 32.239 31.700 0.045 0.000 0.790 821 G N 2.282 111.116 108.800 0.056 0.000 2.179 821 G HA2 -0.173 3.790 3.960 0.006 0.000 0.260 821 G HA3 -0.173 3.790 3.960 0.006 0.000 0.260 821 G C 0.515 175.454 174.900 0.066 0.000 0.977 821 G CA -0.127 45.006 45.100 0.054 0.000 0.641 821 G HN 0.895 nan 8.290 nan 0.000 0.533 822 G N -0.819 108.030 108.800 0.082 0.000 2.507 822 G HA2 0.534 4.497 3.960 0.006 0.000 0.271 822 G HA3 0.534 4.497 3.960 0.006 0.000 0.271 822 G C -0.102 174.856 174.900 0.097 0.000 1.189 822 G CA 0.126 45.289 45.100 0.106 0.000 0.859 822 G HN 0.487 nan 8.290 nan 0.000 0.542 823 Q N -0.640 119.220 119.800 0.099 0.000 2.230 823 Q HA 0.554 4.898 4.340 0.006 0.000 0.253 823 Q C -1.076 174.943 176.000 0.031 0.000 0.919 823 Q CA -0.580 55.260 55.803 0.062 0.000 0.908 823 Q CB 1.966 30.735 28.738 0.052 0.000 1.245 823 Q HN 0.379 nan 8.270 nan 0.000 0.437 824 V N 2.909 122.786 119.914 -0.063 0.000 2.925 824 V HA 0.428 4.552 4.120 0.006 0.000 0.311 824 V C -1.574 174.388 176.094 -0.221 0.000 1.104 824 V CA -0.536 61.606 62.300 -0.263 0.000 0.954 824 V CB 2.210 33.841 31.823 -0.320 0.000 1.022 824 V HN 0.929 nan 8.190 nan 0.000 0.427 825 E N 5.605 125.654 120.200 -0.251 0.000 2.158 825 E HA 0.451 4.804 4.350 0.006 0.000 0.271 825 E C -1.376 175.107 176.600 -0.196 0.000 0.911 825 E CA -0.748 55.557 56.400 -0.160 0.000 0.767 825 E CB 1.518 31.183 29.700 -0.058 0.000 1.120 825 E HN 0.589 nan 8.360 nan 0.000 0.405 826 I N 4.588 124.943 120.570 -0.359 0.000 2.347 826 I HA 0.178 4.351 4.170 0.006 0.000 0.283 826 I C -0.022 175.975 176.117 -0.200 0.000 1.058 826 I CA -0.297 60.750 61.300 -0.421 0.000 1.202 826 I CB 0.799 38.249 38.000 -0.916 0.000 1.386 826 I HN 0.685 nan 8.210 nan 0.000 0.475 827 E N 6.368 126.595 120.200 0.045 0.000 2.152 827 E HA 0.221 4.574 4.350 0.006 0.000 0.285 827 E C -0.633 176.056 176.600 0.148 0.000 1.043 827 E CA -0.453 56.059 56.400 0.187 0.000 0.839 827 E CB 0.785 30.730 29.700 0.409 0.000 1.069 827 E HN 0.487 nan 8.360 nan 0.000 0.399 828 Q N 3.403 123.309 119.800 0.177 0.000 2.256 828 Q HA 0.298 4.642 4.340 0.006 0.000 0.254 828 Q C -0.712 175.366 176.000 0.129 0.000 0.916 828 Q CA -0.637 55.220 55.803 0.089 0.000 0.932 828 Q CB 1.111 29.953 28.738 0.174 0.000 1.207 828 Q HN 0.410 nan 8.270 nan 0.000 0.426 829 N N 2.790 121.474 118.700 -0.028 0.000 2.437 829 N HA 0.331 5.074 4.740 0.006 0.000 0.259 829 N C -1.326 174.107 175.510 -0.128 0.000 0.983 829 N CA -0.099 53.018 53.050 0.111 0.000 0.937 829 N CB 0.772 39.404 38.487 0.242 0.000 1.122 829 N HN 0.382 nan 8.380 nan 0.000 0.499 830 F N 1.503 121.494 119.950 0.068 0.000 2.444 830 F HA 0.363 4.893 4.527 0.005 0.000 0.342 830 F C 0.146 175.936 175.800 -0.016 0.000 1.121 830 F CA -1.004 57.005 58.000 0.015 0.000 0.997 830 F CB 1.426 40.418 39.000 -0.014 0.000 1.130 830 F HN 0.212 nan 8.300 nan 0.000 0.454 831 L N 5.025 126.335 121.223 0.144 0.000 2.294 831 L HA 0.402 4.745 4.340 0.006 0.000 0.283 831 L C 0.387 177.310 176.870 0.088 0.000 1.015 831 L CA -0.081 54.811 54.840 0.086 0.000 0.831 831 L CB 0.533 42.632 42.059 0.066 0.000 1.217 831 L HN 0.766 nan 8.230 nan 0.000 0.420 832 N N 4.244 122.978 118.700 0.056 0.000 2.756 832 N HA -0.253 4.491 4.740 0.006 0.000 0.248 832 N C 0.164 175.710 175.510 0.060 0.000 1.062 832 N CA 0.792 53.865 53.050 0.038 0.000 0.696 832 N CB -0.579 37.927 38.487 0.031 0.000 0.946 832 N HN 0.982 nan 8.380 nan 0.000 0.548 833 N N -1.075 117.670 118.700 0.075 0.000 2.732 833 N HA -0.249 4.494 4.740 0.006 0.000 0.250 833 N C -0.488 175.156 175.510 0.224 0.000 1.097 833 N CA 1.993 55.078 53.050 0.059 0.000 0.812 833 N CB -0.440 38.027 38.487 -0.033 0.000 1.148 833 N HN 0.793 nan 8.380 nan 0.000 0.572 834 K N 0.267 120.845 120.400 0.297 0.000 2.207 834 K HA 0.525 4.849 4.320 0.006 0.000 0.255 834 K C -0.464 176.274 176.600 0.230 0.000 0.941 834 K CA -0.958 55.501 56.287 0.287 0.000 0.825 834 K CB 1.425 34.001 32.500 0.127 0.000 1.119 834 K HN 0.025 nan 8.250 nan 0.000 0.430 835 L N 3.705 124.922 121.223 -0.010 0.000 2.462 835 L HA 0.125 4.468 4.340 0.006 0.000 0.272 835 L C 0.290 177.011 176.870 -0.249 0.000 1.166 835 L CA 0.673 55.184 54.840 -0.549 0.000 0.880 835 L CB 0.535 42.293 42.059 -0.500 0.000 1.142 835 L HN 0.802 nan 8.230 nan 0.000 0.473 836 K N 2.397 122.650 120.400 -0.245 0.000 2.312 836 K HA 0.324 4.647 4.320 0.006 0.000 0.206 836 K C 0.330 176.870 176.600 -0.100 0.000 1.121 836 K CA 1.090 57.324 56.287 -0.089 0.000 0.923 836 K CB 0.232 32.736 32.500 0.007 0.000 1.162 836 K HN 0.812 nan 8.250 nan 0.000 0.478 837 T N -1.500 112.971 114.554 -0.137 0.000 2.754 837 T HA 0.691 5.045 4.350 0.006 0.000 0.296 837 T C -0.462 174.098 174.700 -0.235 0.000 1.205 837 T CA -0.798 61.174 62.100 -0.214 0.000 1.009 837 T CB 1.568 70.308 68.868 -0.213 0.000 1.368 837 T HN -0.071 nan 8.240 nan 0.000 0.509 838 I N 0.487 120.855 120.570 -0.337 0.000 2.689 838 I HA 0.550 4.723 4.170 0.006 0.000 0.299 838 I C -0.527 175.473 176.117 -0.195 0.000 1.059 838 I CA -0.821 60.343 61.300 -0.226 0.000 1.055 838 I CB 2.726 40.573 38.000 -0.254 0.000 1.243 838 I HN 0.708 nan 8.210 nan 0.000 0.425 839 T N 4.368 118.913 114.554 -0.014 0.000 2.815 839 T HA 0.612 4.965 4.350 0.006 0.000 0.289 839 T C -0.368 174.280 174.700 -0.086 0.000 1.000 839 T CA -0.517 61.597 62.100 0.023 0.000 0.958 839 T CB 1.335 70.286 68.868 0.138 0.000 0.944 839 T HN 0.617 nan 8.240 nan 0.000 0.442 840 A N 3.795 126.541 122.820 -0.124 0.000 2.290 840 A HA 0.758 5.081 4.320 0.006 0.000 0.310 840 A C -1.126 176.319 177.584 -0.231 0.000 1.202 840 A CA -0.562 51.379 52.037 -0.161 0.000 0.837 840 A CB 0.307 19.244 19.000 -0.105 0.000 1.139 840 A HN 0.834 nan 8.150 nan 0.000 0.509 841 Y N 0.795 120.956 120.300 -0.233 0.000 2.409 841 Y HA 0.670 5.223 4.550 0.005 0.000 0.339 841 Y C -0.401 175.262 175.900 -0.396 0.000 1.033 841 Y CA -0.357 57.679 58.100 -0.107 0.000 1.094 841 Y CB 1.807 40.252 38.460 -0.025 0.000 1.210 841 Y HN 0.618 nan 8.280 nan 0.000 0.456 842 F N -0.037 120.083 119.950 0.285 0.000 2.611 842 F HA 0.704 5.233 4.527 0.004 0.000 0.324 842 F C 0.871 176.785 175.800 0.190 0.000 1.061 842 F CA -0.469 57.671 58.000 0.234 0.000 0.954 842 F CB 1.543 40.729 39.000 0.309 0.000 1.301 842 F HN 0.714 nan 8.300 nan 0.000 0.482 843 G N 1.239 110.244 108.800 0.341 0.000 2.582 843 G HA2 -0.309 3.654 3.960 0.006 0.000 0.288 843 G HA3 -0.309 3.654 3.960 0.006 0.000 0.288 843 G C 0.239 175.240 174.900 0.169 0.000 1.247 843 G CA 0.451 45.684 45.100 0.222 0.000 0.972 843 G HN 0.652 nan 8.290 nan 0.000 0.557 844 D N 0.824 121.316 120.400 0.154 0.000 2.371 844 D HA 0.096 4.740 4.640 0.006 0.000 0.234 844 D C 2.372 178.747 176.300 0.125 0.000 1.049 844 D CA 0.520 54.602 54.000 0.137 0.000 0.907 844 D CB -0.041 40.865 40.800 0.176 0.000 0.891 844 D HN 0.385 nan 8.370 nan 0.000 0.531 845 L N -0.128 121.185 121.223 0.150 0.000 2.307 845 L HA 0.124 4.468 4.340 0.006 0.000 0.211 845 L C 1.057 177.933 176.870 0.010 0.000 1.099 845 L CA -0.002 54.924 54.840 0.143 0.000 0.816 845 L CB -0.004 42.246 42.059 0.319 0.000 0.952 845 L HN -0.073 nan 8.230 nan 0.000 0.455 846 I N 0.876 121.466 120.570 0.032 0.000 2.826 846 I HA -0.135 4.038 4.170 0.006 0.000 0.295 846 I C 1.055 177.124 176.117 -0.080 0.000 1.213 846 I CA 0.503 61.772 61.300 -0.052 0.000 1.436 846 I CB 0.206 38.205 38.000 -0.002 0.000 1.348 846 I HN 0.186 nan 8.210 nan 0.000 0.570 847 R N 0.000 120.421 120.500 -0.132 0.000 2.786 847 R HA 0.000 4.343 4.340 0.006 0.000 0.208 847 R CA 0.000 56.050 56.100 -0.082 0.000 0.921 847 R CB 0.000 30.245 30.300 -0.092 0.000 0.687 847 R HN 0.000 nan 8.270 nan 0.000 0.535