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_D DATA FIRST_RESID 649 DATA SEQUENCE PLGSRLFSRF DDGXXXXREG WFSVTPEKIA EHIAGRVSQS FKCDVVVDAF DATA SEQUENCE CGVGGNTIQF ALTGXRVIAI DIDPVKIALA RNNAEVYGIA DKIEFICGDF DATA SEQUENCE LLLASFLKAD VVFLSPPWGX 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 0.000 177.324 177.300 0.040 0.000 1.155 649 P CA 0.000 63.124 63.100 0.040 0.000 0.800 649 P CB 0.000 31.723 31.700 0.039 0.000 0.726 650 L N 0.692 121.944 121.223 0.047 0.000 2.332 650 L HA 0.872 5.212 4.340 0.001 0.000 0.242 650 L C 0.895 177.797 176.870 0.053 0.000 1.127 650 L CA 0.709 55.576 54.840 0.046 0.000 0.948 650 L CB 1.419 43.503 42.059 0.042 0.000 1.553 650 L HN 0.865 nan 8.230 nan 0.000 0.419 651 G N 0.312 109.143 108.800 0.051 0.000 2.598 651 G HA2 -0.244 3.716 3.960 0.001 0.000 0.269 651 G HA3 -0.244 3.716 3.960 0.001 0.000 0.269 651 G C -0.406 174.527 174.900 0.056 0.000 1.289 651 G CA 0.102 45.235 45.100 0.055 0.000 0.926 651 G HN 0.836 nan 8.290 nan 0.000 0.567 652 S N -0.418 115.316 115.700 0.057 0.000 2.509 652 S HA 0.746 5.216 4.470 0.001 0.000 0.297 652 S C 0.060 174.694 174.600 0.056 0.000 1.118 652 S CA -0.429 57.806 58.200 0.058 0.000 1.074 652 S CB 0.830 64.060 63.200 0.050 0.000 1.038 652 S HN 0.715 nan 8.310 nan 0.000 0.498 653 R N 3.263 123.813 120.500 0.085 0.000 2.467 653 R HA 0.394 4.735 4.340 0.001 0.000 0.299 653 R C -1.564 174.828 176.300 0.153 0.000 1.120 653 R CA -0.816 55.336 56.100 0.086 0.000 0.940 653 R CB 0.905 31.306 30.300 0.168 0.000 1.161 653 R HN 0.357 nan 8.270 nan 0.000 0.506 654 L N 3.225 124.481 121.223 0.056 0.000 2.349 654 L HA 0.391 4.732 4.340 0.001 0.000 0.275 654 L C -0.319 176.586 176.870 0.059 0.000 1.115 654 L CA 0.176 55.074 54.840 0.096 0.000 0.820 654 L CB 0.118 42.199 42.059 0.036 0.000 1.135 654 L HN 0.434 nan 8.230 nan 0.000 0.445 655 F N 1.434 121.404 119.950 0.033 0.000 2.482 655 F HA 0.627 5.154 4.527 0.000 0.000 0.331 655 F C 0.339 176.181 175.800 0.071 0.000 1.115 655 F CA -0.235 57.798 58.000 0.054 0.000 0.955 655 F CB 2.065 41.096 39.000 0.053 0.000 1.136 655 F HN 0.562 nan 8.300 nan 0.000 0.452 656 S N 3.527 119.357 115.700 0.216 0.000 2.697 656 S HA 0.747 5.217 4.470 0.001 0.000 0.289 656 S C -1.199 173.553 174.600 0.252 0.000 1.149 656 S CA -1.111 57.209 58.200 0.199 0.000 0.850 656 S CB 2.595 65.879 63.200 0.141 0.000 1.151 656 S HN 0.725 nan 8.310 nan 0.000 0.491 657 R N 0.019 120.664 120.500 0.241 0.000 2.686 657 R HA 0.698 5.038 4.340 0.001 0.000 0.286 657 R C -2.177 174.292 176.300 0.282 0.000 0.969 657 R CA -0.765 55.514 56.100 0.299 0.000 0.898 657 R CB 1.518 31.946 30.300 0.213 0.000 1.183 657 R HN 0.722 nan 8.270 nan 0.000 0.456 658 F N 3.148 123.184 119.950 0.144 0.000 2.547 658 F HA 0.394 4.921 4.527 0.000 0.000 0.316 658 F C -1.216 174.629 175.800 0.075 0.000 1.121 658 F CA -0.780 57.214 58.000 -0.011 0.000 0.911 658 F CB 1.905 40.785 39.000 -0.199 0.000 1.179 658 F HN 0.445 nan 8.300 nan 0.000 0.443 659 D N 5.019 124.890 120.400 -0.881 0.000 2.359 659 D HA 0.103 4.743 4.640 0.001 0.000 0.230 659 D C -0.619 175.173 176.300 -0.847 0.000 1.118 659 D CA -0.018 53.625 54.000 -0.594 0.000 0.844 659 D CB 1.414 42.001 40.800 -0.355 0.000 1.059 659 D HN 0.563 nan 8.370 nan 0.000 0.493 660 D N 0.998 121.180 120.400 -0.365 0.000 2.369 660 D HA 0.295 4.935 4.640 0.001 0.000 0.241 660 D C 0.485 176.714 176.300 -0.118 0.000 1.271 660 D CA -0.120 53.801 54.000 -0.131 0.000 0.942 660 D CB 1.009 41.846 40.800 0.061 0.000 1.129 660 D HN 0.360 nan 8.370 nan 0.000 0.476 667 E N 0.384 120.591 120.200 0.011 0.000 2.283 667 E HA 0.419 4.770 4.350 0.001 0.000 0.278 667 E C 0.112 176.727 176.600 0.025 0.000 1.027 667 E CA -0.137 56.271 56.400 0.014 0.000 0.843 667 E CB 1.460 31.166 29.700 0.009 0.000 1.062 667 E HN 0.242 nan 8.360 nan 0.000 0.401 668 G N 2.540 111.356 108.800 0.027 0.000 2.537 668 G HA2 0.429 4.389 3.960 0.001 0.000 0.308 668 G HA3 0.429 4.389 3.960 0.001 0.000 0.308 668 G C -1.804 173.153 174.900 0.095 0.000 1.237 668 G CA -0.612 44.512 45.100 0.040 0.000 0.968 668 G HN 0.525 nan 8.290 nan 0.000 0.481 669 W N 1.570 122.768 121.300 -0.170 0.000 2.962 669 W HA 0.390 5.050 4.660 0.001 0.000 0.341 669 W C -0.284 176.121 176.519 -0.189 0.000 1.155 669 W CA -1.027 56.163 57.345 -0.259 0.000 1.165 669 W CB 1.654 31.026 29.460 -0.146 0.000 1.435 669 W HN 0.433 nan 8.180 nan 0.000 0.546 670 F N 1.689 120.994 119.950 -1.075 0.000 2.269 670 F HA -0.085 4.442 4.527 0.000 0.000 0.301 670 F C 1.552 177.042 175.800 -0.517 0.000 1.082 670 F CA 1.287 58.786 58.000 -0.835 0.000 1.360 670 F CB -0.728 37.626 39.000 -1.076 0.000 1.041 670 F HN 0.003 nan 8.300 nan 0.000 0.512 671 S N -1.286 114.239 115.700 -0.292 0.000 2.566 671 S HA 0.409 4.880 4.470 0.001 0.000 0.298 671 S C 0.727 175.391 174.600 0.106 0.000 1.083 671 S CA -0.638 57.559 58.200 -0.005 0.000 0.978 671 S CB 1.735 64.976 63.200 0.068 0.000 1.073 671 S HN -0.098 nan 8.310 nan 0.000 0.491 672 V N 3.561 123.507 119.914 0.053 0.000 2.594 672 V HA 0.001 4.121 4.120 0.001 0.000 0.253 672 V C 0.825 176.989 176.094 0.117 0.000 1.069 672 V CA 2.032 64.378 62.300 0.076 0.000 1.082 672 V CB -0.618 31.216 31.823 0.019 0.000 0.680 672 V HN 0.951 nan 8.190 nan 0.000 0.469 673 T N 3.672 118.189 114.554 -0.061 0.000 2.738 673 T HA 0.245 4.595 4.350 0.001 0.000 0.293 673 T C -2.358 172.354 174.700 0.019 0.000 0.913 673 T CA -0.700 61.203 62.100 -0.327 0.000 1.103 673 T CB 0.955 69.462 68.868 -0.602 0.000 0.880 673 T HN 0.343 nan 8.240 nan 0.000 0.526 674 P HA 0.059 nan 4.420 nan 0.000 0.267 674 P C 0.989 178.163 177.300 -0.210 0.000 1.200 674 P CA -0.218 62.883 63.100 0.003 0.000 0.772 674 P CB 0.669 32.395 31.700 0.042 0.000 0.855 675 E N 2.665 122.460 120.200 -0.675 0.000 2.086 675 E HA -0.293 4.057 4.350 0.001 0.000 0.200 675 E C 1.237 177.576 176.600 -0.434 0.000 1.012 675 E CA 1.658 57.475 56.400 -0.972 0.000 0.812 675 E CB -0.028 28.707 29.700 -1.610 0.000 0.743 675 E HN 0.349 nan 8.360 nan 0.000 0.453 676 K N 0.408 120.657 120.400 -0.251 0.000 2.097 676 K HA -0.105 4.216 4.320 0.001 0.000 0.205 676 K C 2.315 178.931 176.600 0.028 0.000 1.050 676 K CA 1.144 57.404 56.287 -0.045 0.000 0.938 676 K CB -0.209 32.339 32.500 0.078 0.000 0.718 676 K HN 0.358 nan 8.250 nan 0.000 0.442 677 I N 0.070 120.659 120.570 0.033 0.000 2.406 677 I HA -0.105 4.065 4.170 0.001 0.000 0.249 677 I C 2.039 178.042 176.117 -0.190 0.000 1.122 677 I CA 1.427 62.670 61.300 -0.094 0.000 1.431 677 I CB -0.777 37.296 38.000 0.121 0.000 1.087 677 I HN -0.023 nan 8.210 nan 0.000 0.424 678 A N 1.211 123.894 122.820 -0.229 0.000 1.908 678 A HA -0.288 4.032 4.320 0.001 0.000 0.218 678 A C 2.309 179.644 177.584 -0.415 0.000 1.181 678 A CA 2.098 53.907 52.037 -0.379 0.000 0.627 678 A CB -0.944 17.850 19.000 -0.344 0.000 0.818 678 A HN 0.658 nan 8.150 nan 0.000 0.445 679 E N -1.415 118.609 120.200 -0.294 0.000 2.038 679 E HA -0.301 4.049 4.350 0.001 0.000 0.195 679 E C 1.947 178.429 176.600 -0.197 0.000 1.000 679 E CA 1.615 57.878 56.400 -0.228 0.000 0.803 679 E CB -0.237 29.374 29.700 -0.148 0.000 0.750 679 E HN 0.839 nan 8.360 nan 0.000 0.448 680 H N 0.288 119.171 119.070 -0.311 0.000 2.319 680 H HA -0.109 4.448 4.556 0.000 0.000 0.299 680 H C 1.951 177.130 175.328 -0.248 0.000 1.092 680 H CA 2.176 57.996 56.048 -0.381 0.000 1.302 680 H CB -0.253 28.903 29.762 -1.010 0.000 1.373 680 H HN 0.159 nan 8.280 nan 0.000 0.497 681 I N 0.253 120.625 120.570 -0.330 0.000 2.127 681 I HA -0.293 3.877 4.170 0.001 0.000 0.241 681 I C 2.750 178.782 176.117 -0.143 0.000 1.075 681 I CA 1.256 62.451 61.300 -0.176 0.000 1.334 681 I CB -0.596 37.363 38.000 -0.068 0.000 1.040 681 I HN 0.458 nan 8.210 nan 0.000 0.405 682 A N 0.856 123.480 122.820 -0.326 0.000 1.972 682 A HA -0.109 4.212 4.320 0.001 0.000 0.219 682 A C 2.412 179.954 177.584 -0.071 0.000 1.169 682 A CA 1.810 53.714 52.037 -0.223 0.000 0.635 682 A CB -1.376 17.315 19.000 -0.514 0.000 0.810 682 A HN 0.490 nan 8.150 nan 0.000 0.446 683 G N 0.635 109.350 108.800 -0.143 0.000 2.433 683 G HA2 -0.262 3.699 3.960 0.001 0.000 0.216 683 G HA3 -0.262 3.699 3.960 0.001 0.000 0.216 683 G C 1.729 176.576 174.900 -0.089 0.000 1.186 683 G CA 1.078 46.117 45.100 -0.101 0.000 0.779 683 G HN 0.740 nan 8.290 nan 0.000 0.543 684 R N 0.223 120.626 120.500 -0.162 0.000 2.119 684 R HA 0.177 4.518 4.340 0.001 0.000 0.222 684 R C 2.458 178.745 176.300 -0.022 0.000 1.088 684 R CA 1.083 57.107 56.100 -0.126 0.000 0.984 684 R CB -0.883 29.267 30.300 -0.250 0.000 0.884 684 R HN 0.342 nan 8.270 nan 0.000 0.447 685 V N 1.593 121.542 119.914 0.058 0.000 2.427 685 V HA -0.197 3.923 4.120 0.001 0.000 0.248 685 V C 2.320 178.459 176.094 0.074 0.000 1.051 685 V CA 2.251 64.621 62.300 0.118 0.000 1.048 685 V CB -0.169 31.781 31.823 0.213 0.000 0.666 685 V HN 0.561 nan 8.190 nan 0.000 0.456 686 S N -0.793 114.947 115.700 0.067 0.000 2.447 686 S HA -0.166 4.305 4.470 0.001 0.000 0.233 686 S C 1.875 176.490 174.600 0.025 0.000 1.006 686 S CA 1.127 59.352 58.200 0.041 0.000 0.957 686 S CB -0.485 62.739 63.200 0.041 0.000 0.773 686 S HN 0.720 nan 8.310 nan 0.000 0.507 687 Q N 1.486 121.299 119.800 0.021 0.000 2.311 687 Q HA 0.224 4.564 4.340 0.001 0.000 0.203 687 Q C 0.707 176.735 176.000 0.045 0.000 0.954 687 Q CA 0.357 56.174 55.803 0.024 0.000 0.885 687 Q CB -0.345 28.398 28.738 0.008 0.000 0.963 687 Q HN 0.554 nan 8.270 nan 0.000 0.471 688 S N 1.241 116.972 115.700 0.052 0.000 2.584 688 S HA 0.079 4.549 4.470 0.001 0.000 0.270 688 S C -0.033 174.638 174.600 0.119 0.000 1.346 688 S CA -0.643 57.610 58.200 0.089 0.000 1.018 688 S CB 0.230 63.482 63.200 0.088 0.000 0.899 688 S HN 0.242 nan 8.310 nan 0.000 0.542 689 F N 3.547 123.504 119.950 0.011 0.000 2.557 689 F HA 0.091 4.619 4.527 0.001 0.000 0.384 689 F C 1.047 176.853 175.800 0.009 0.000 1.057 689 F CA -0.144 57.862 58.000 0.010 0.000 1.169 689 F CB -0.431 38.575 39.000 0.012 0.000 1.070 689 F HN 0.526 nan 8.300 nan 0.000 0.554 690 K N 3.623 123.690 120.400 -0.555 0.000 3.071 690 K HA -0.230 4.091 4.320 0.001 0.000 0.265 690 K C -0.756 175.693 176.600 -0.251 0.000 1.060 690 K CA 0.716 56.695 56.287 -0.514 0.000 0.767 690 K CB -2.319 29.685 32.500 -0.826 0.000 1.241 690 K HN 0.574 nan 8.250 nan 0.000 0.486 691 C N 1.248 120.466 119.300 -0.137 0.000 2.184 691 C HA 0.230 4.690 4.460 0.001 0.000 0.328 691 C C 1.363 176.314 174.990 -0.066 0.000 1.081 691 C CA -0.766 58.206 59.018 -0.078 0.000 1.533 691 C CB -0.015 27.712 27.740 -0.023 0.000 1.905 691 C HN 0.325 nan 8.230 nan 0.000 0.439 692 D N 0.611 120.963 120.400 -0.081 0.000 2.455 692 D HA 0.115 4.755 4.640 0.001 0.000 0.228 692 D C 0.150 176.405 176.300 -0.074 0.000 1.070 692 D CA 0.727 54.687 54.000 -0.068 0.000 0.881 692 D CB 0.964 41.721 40.800 -0.071 0.000 1.087 692 D HN 0.329 nan 8.370 nan 0.000 0.498 693 V N 1.746 121.605 119.914 -0.091 0.000 2.531 693 V HA 0.388 4.508 4.120 0.001 0.000 0.301 693 V C -0.424 175.584 176.094 -0.144 0.000 1.034 693 V CA -0.864 61.372 62.300 -0.106 0.000 0.865 693 V CB 2.760 34.529 31.823 -0.090 0.000 0.995 693 V HN -0.183 nan 8.190 nan 0.000 0.424 694 V N 6.200 125.992 119.914 -0.202 0.000 2.604 694 V HA 0.626 4.746 4.120 0.001 0.000 0.305 694 V C -0.538 175.397 176.094 -0.265 0.000 1.043 694 V CA -0.379 61.739 62.300 -0.303 0.000 0.888 694 V CB 2.370 33.830 31.823 -0.605 0.000 0.995 694 V HN 0.632 nan 8.190 nan 0.000 0.429 695 V N 5.671 125.456 119.914 -0.215 0.000 2.385 695 V HA 0.342 4.462 4.120 0.001 0.000 0.269 695 V C -0.062 175.917 176.094 -0.191 0.000 1.043 695 V CA -0.388 61.814 62.300 -0.163 0.000 0.906 695 V CB 1.349 33.126 31.823 -0.075 0.000 0.995 695 V HN 0.920 nan 8.190 nan 0.000 0.467 696 D N 4.313 124.627 120.400 -0.144 0.000 2.441 696 D HA 0.429 5.069 4.640 0.001 0.000 0.221 696 D C 0.855 177.084 176.300 -0.119 0.000 1.156 696 D CA -0.001 53.991 54.000 -0.013 0.000 0.896 696 D CB 1.715 42.560 40.800 0.075 0.000 1.028 696 D HN 0.553 nan 8.370 nan 0.000 0.509 697 A N 3.633 126.259 122.820 -0.323 0.000 1.968 697 A HA -0.007 4.313 4.320 0.001 0.000 0.217 697 A C 0.598 177.643 177.584 -0.898 0.000 1.169 697 A CA 0.660 52.176 52.037 -0.868 0.000 0.638 697 A CB -0.109 17.837 19.000 -1.757 0.000 0.812 697 A HN 0.508 nan 8.150 nan 0.000 0.446 698 F N -0.710 119.162 119.950 -0.130 0.000 2.660 698 F HA 0.232 4.759 4.527 0.000 0.000 0.352 698 F C 1.280 177.106 175.800 0.043 0.000 1.257 698 F CA -0.718 57.271 58.000 -0.019 0.000 1.200 698 F CB 0.561 39.553 39.000 -0.014 0.000 1.473 698 F HN 0.301 nan 8.300 nan 0.000 0.561 699 C N -0.606 118.776 119.300 0.137 0.000 2.468 699 C HA 0.479 4.939 4.460 0.001 0.000 0.277 699 C C 1.920 176.971 174.990 0.101 0.000 1.400 699 C CA 0.312 59.413 59.018 0.139 0.000 1.770 699 C CB -1.161 26.664 27.740 0.141 0.000 1.905 699 C HN 1.019 nan 8.230 nan 0.000 0.519 700 G N 1.336 110.187 108.800 0.086 0.000 2.634 700 G HA2 -0.352 3.609 3.960 0.001 0.000 0.309 700 G HA3 -0.352 3.609 3.960 0.001 0.000 0.309 700 G C 0.739 175.614 174.900 -0.042 0.000 1.265 700 G CA 2.212 47.326 45.100 0.024 0.000 0.998 700 G HN 1.663 nan 8.290 nan 0.000 0.551 701 V N -1.293 118.555 119.914 -0.110 0.000 3.646 701 V HA 0.550 4.671 4.120 0.001 0.000 0.277 701 V C 1.863 177.767 176.094 -0.316 0.000 1.274 701 V CA 1.362 63.522 62.300 -0.233 0.000 1.164 701 V CB -0.334 31.317 31.823 -0.285 0.000 0.926 701 V HN 2.897 nan 8.190 nan 0.000 0.442 702 G N -0.772 107.927 108.800 -0.169 0.000 2.134 702 G HA2 -0.164 3.797 3.960 0.001 0.000 0.209 702 G HA3 -0.164 3.797 3.960 0.001 0.000 0.209 702 G C 0.908 175.713 174.900 -0.158 0.000 0.993 702 G CA 0.084 45.126 45.100 -0.096 0.000 0.669 702 G HN 1.111 nan 8.290 nan 0.000 0.519 703 G N 0.589 109.275 108.800 -0.190 0.000 2.476 703 G HA2 -0.234 3.726 3.960 0.001 0.000 0.218 703 G HA3 -0.234 3.726 3.960 0.001 0.000 0.218 703 G C 1.411 176.356 174.900 0.076 0.000 1.164 703 G CA 1.754 46.796 45.100 -0.097 0.000 0.768 703 G HN 0.639 nan 8.290 nan 0.000 0.560 704 N N -0.410 118.281 118.700 -0.015 0.000 2.207 704 N HA -0.014 4.726 4.740 0.001 0.000 0.182 704 N C 2.285 177.701 175.510 -0.156 0.000 1.020 704 N CA 1.261 54.191 53.050 -0.201 0.000 0.858 704 N CB -0.225 38.096 38.487 -0.276 0.000 0.991 704 N HN 0.159 nan 8.380 nan 0.000 0.427 705 T N 1.351 115.930 114.554 0.042 0.000 2.653 705 T HA -0.163 4.188 4.350 0.001 0.000 0.268 705 T C 1.875 176.585 174.700 0.016 0.000 1.035 705 T CA 1.108 63.267 62.100 0.098 0.000 1.154 705 T CB -0.385 68.519 68.868 0.061 0.000 0.862 705 T HN 0.173 nan 8.240 nan 0.000 0.441 706 I N 0.853 121.383 120.570 -0.066 0.000 2.208 706 I HA -0.219 3.951 4.170 0.001 0.000 0.245 706 I C 2.811 178.855 176.117 -0.123 0.000 1.097 706 I CA 1.153 62.375 61.300 -0.130 0.000 1.363 706 I CB -0.309 37.497 38.000 -0.325 0.000 1.051 706 I HN 0.181 nan 8.210 nan 0.000 0.413 707 Q N -0.014 119.676 119.800 -0.184 0.000 2.079 707 Q HA -0.146 4.195 4.340 0.001 0.000 0.200 707 Q C 2.230 178.070 176.000 -0.267 0.000 0.974 707 Q CA 1.714 57.357 55.803 -0.268 0.000 0.840 707 Q CB -0.584 27.908 28.738 -0.410 0.000 0.898 707 Q HN 0.431 nan 8.270 nan 0.000 0.430 708 F N 1.046 120.912 119.950 -0.140 0.000 2.102 708 F HA -0.134 4.393 4.527 0.000 0.000 0.298 708 F C 2.455 178.199 175.800 -0.093 0.000 1.105 708 F CA 1.064 58.986 58.000 -0.129 0.000 1.239 708 F CB -1.027 37.882 39.000 -0.152 0.000 0.991 708 F HN 0.067 nan 8.300 nan 0.000 0.474 709 A N 0.097 122.971 122.820 0.089 0.000 1.933 709 A HA -0.135 4.185 4.320 0.001 0.000 0.218 709 A C 2.225 179.824 177.584 0.025 0.000 1.175 709 A CA 1.387 53.443 52.037 0.033 0.000 0.628 709 A CB -1.151 17.853 19.000 0.006 0.000 0.814 709 A HN 0.417 nan 8.150 nan 0.000 0.444 710 L N 0.027 121.257 121.223 0.012 0.000 2.275 710 L HA -0.120 4.221 4.340 0.001 0.000 0.215 710 L C 2.728 179.606 176.870 0.013 0.000 1.119 710 L CA 1.550 56.402 54.840 0.019 0.000 0.790 710 L CB -0.623 41.445 42.059 0.015 0.000 0.919 710 L HN 0.650 nan 8.230 nan 0.000 0.443 711 T N -2.954 111.605 114.554 0.009 0.000 3.118 711 T HA 0.324 4.674 4.350 0.001 0.000 0.260 711 T C 0.996 175.706 174.700 0.017 0.000 1.139 711 T CA 0.352 62.459 62.100 0.012 0.000 1.085 711 T CB -0.052 68.827 68.868 0.018 0.000 0.934 711 T HN 0.498 nan 8.240 nan 0.000 0.518 715 V N 3.583 123.417 119.914 -0.134 0.000 2.588 715 V HA 0.526 4.646 4.120 0.001 0.000 0.304 715 V C -0.026 175.946 176.094 -0.203 0.000 1.042 715 V CA -0.763 61.433 62.300 -0.174 0.000 0.877 715 V CB 2.136 33.861 31.823 -0.162 0.000 0.996 715 V HN 0.562 nan 8.190 nan 0.000 0.425 716 I N 4.157 124.624 120.570 -0.172 0.000 2.291 716 I HA 0.598 4.769 4.170 0.001 0.000 0.290 716 I C 0.547 176.579 176.117 -0.143 0.000 1.050 716 I CA -0.145 61.067 61.300 -0.147 0.000 1.245 716 I CB 1.188 39.137 38.000 -0.085 0.000 1.405 716 I HN 0.698 nan 8.210 nan 0.000 0.478 717 A N 8.354 131.063 122.820 -0.187 0.000 2.249 717 A HA 0.793 5.113 4.320 0.001 0.000 0.314 717 A C -0.444 177.166 177.584 0.044 0.000 1.290 717 A CA -0.378 51.604 52.037 -0.091 0.000 0.893 717 A CB 0.362 19.256 19.000 -0.176 0.000 1.165 717 A HN 0.689 nan 8.150 nan 0.000 0.530 718 I N 2.142 122.726 120.570 0.023 0.000 2.474 718 I HA 0.458 4.628 4.170 0.001 0.000 0.294 718 I C -0.771 175.352 176.117 0.010 0.000 1.005 718 I CA -0.419 60.896 61.300 0.025 0.000 1.113 718 I CB 2.078 40.081 38.000 0.005 0.000 1.289 718 I HN 0.616 nan 8.210 nan 0.000 0.436 719 D N 4.891 125.316 120.400 0.043 0.000 2.837 719 D HA 0.245 4.885 4.640 0.001 0.000 0.220 719 D C 0.147 176.478 176.300 0.053 0.000 1.236 719 D CA -0.461 53.568 54.000 0.049 0.000 0.838 719 D CB 2.839 43.678 40.800 0.064 0.000 1.647 719 D HN 0.518 nan 8.370 nan 0.000 0.486 720 I N 1.263 121.877 120.570 0.073 0.000 2.830 720 I HA -0.108 4.063 4.170 0.001 0.000 0.263 720 I C 0.201 176.349 176.117 0.052 0.000 1.230 720 I CA 0.771 62.113 61.300 0.070 0.000 1.480 720 I CB 0.297 38.357 38.000 0.099 0.000 1.095 720 I HN 0.214 nan 8.210 nan 0.000 0.455 721 D N 0.844 121.272 120.400 0.046 0.000 2.329 721 D HA 0.164 4.804 4.640 0.001 0.000 0.232 721 D C -1.655 174.645 176.300 0.002 0.000 1.088 721 D CA -2.660 51.355 54.000 0.026 0.000 0.835 721 D CB 1.500 42.317 40.800 0.028 0.000 1.078 721 D HN 0.019 nan 8.370 nan 0.000 0.495 722 P HA -0.108 nan 4.420 nan 0.000 0.221 722 P C 1.511 178.782 177.300 -0.049 0.000 1.150 722 P CA 0.299 63.384 63.100 -0.026 0.000 0.800 722 P CB 0.549 32.239 31.700 -0.017 0.000 0.787 723 V N 1.112 121.002 119.914 -0.040 0.000 2.295 723 V HA -0.218 3.903 4.120 0.001 0.000 0.246 723 V C 2.629 178.675 176.094 -0.079 0.000 1.049 723 V CA 1.843 64.112 62.300 -0.053 0.000 1.024 723 V CB -1.014 30.789 31.823 -0.034 0.000 0.648 723 V HN 0.063 nan 8.190 nan 0.000 0.447 724 K N -0.122 120.238 120.400 -0.066 0.000 2.032 724 K HA -0.101 4.219 4.320 0.001 0.000 0.209 724 K C 2.074 178.581 176.600 -0.155 0.000 1.048 724 K CA 1.387 57.622 56.287 -0.086 0.000 0.927 724 K CB -0.659 31.819 32.500 -0.037 0.000 0.712 724 K HN 0.322 nan 8.250 nan 0.000 0.441 725 I N 1.136 121.617 120.570 -0.149 0.000 2.179 725 I HA -0.226 3.944 4.170 0.001 0.000 0.242 725 I C 2.419 178.296 176.117 -0.399 0.000 1.088 725 I CA 1.324 62.468 61.300 -0.261 0.000 1.357 725 I CB -1.412 36.510 38.000 -0.131 0.000 1.051 725 I HN 0.035 nan 8.210 nan 0.000 0.409 726 A N 1.034 123.706 122.820 -0.247 0.000 1.883 726 A HA -0.193 4.128 4.320 0.001 0.000 0.217 726 A C 2.419 179.856 177.584 -0.246 0.000 1.186 726 A CA 1.490 53.393 52.037 -0.223 0.000 0.624 726 A CB -0.922 17.998 19.000 -0.133 0.000 0.822 726 A HN 0.412 nan 8.150 nan 0.000 0.444 727 L N -0.923 120.166 121.223 -0.223 0.000 2.046 727 L HA -0.217 4.124 4.340 0.001 0.000 0.208 727 L C 3.129 179.813 176.870 -0.310 0.000 1.077 727 L CA 1.113 55.820 54.840 -0.221 0.000 0.747 727 L CB -0.610 41.342 42.059 -0.179 0.000 0.896 727 L HN 0.457 nan 8.230 nan 0.000 0.432 728 A N 0.145 122.722 122.820 -0.404 0.000 1.902 728 A HA -0.218 4.103 4.320 0.001 0.000 0.217 728 A C 2.367 179.613 177.584 -0.563 0.000 1.181 728 A CA 1.520 53.271 52.037 -0.477 0.000 0.623 728 A CB -0.494 18.210 19.000 -0.493 0.000 0.818 728 A HN 0.324 nan 8.150 nan 0.000 0.443 729 R N -0.263 119.732 120.500 -0.842 0.000 2.096 729 R HA -0.170 4.170 4.340 0.001 0.000 0.240 729 R C 1.971 178.180 176.300 -0.151 0.000 1.139 729 R CA 1.625 57.437 56.100 -0.480 0.000 0.952 729 R CB -0.523 29.551 30.300 -0.377 0.000 0.854 729 R HN 0.545 nan 8.270 nan 0.000 0.436 730 N N 0.703 119.305 118.700 -0.165 0.000 2.043 730 N HA -0.150 4.590 4.740 0.001 0.000 0.193 730 N C 1.461 176.946 175.510 -0.042 0.000 1.037 730 N CA 1.233 54.233 53.050 -0.084 0.000 0.851 730 N CB -0.676 37.755 38.487 -0.092 0.000 1.027 730 N HN 0.208 nan 8.380 nan 0.000 0.422 731 N N 1.286 119.929 118.700 -0.096 0.000 2.061 731 N HA -0.126 4.614 4.740 0.001 0.000 0.193 731 N C 1.671 177.266 175.510 0.141 0.000 1.030 731 N CA 1.422 54.451 53.050 -0.035 0.000 0.856 731 N CB -0.606 37.691 38.487 -0.317 0.000 1.023 731 N HN 0.284 nan 8.380 nan 0.000 0.424 732 A N 1.066 123.952 122.820 0.109 0.000 1.917 732 A HA -0.202 4.118 4.320 0.001 0.000 0.219 732 A C 2.165 179.855 177.584 0.177 0.000 1.182 732 A CA 1.787 53.936 52.037 0.186 0.000 0.633 732 A CB -0.646 18.529 19.000 0.291 0.000 0.819 732 A HN 0.401 nan 8.150 nan 0.000 0.448 733 E N -0.624 119.649 120.200 0.123 0.000 2.051 733 E HA -0.123 4.228 4.350 0.001 0.000 0.192 733 E C 1.976 178.623 176.600 0.078 0.000 0.991 733 E CA 1.286 57.738 56.400 0.086 0.000 0.799 733 E CB -0.272 29.457 29.700 0.049 0.000 0.748 733 E HN 0.363 nan 8.360 nan 0.000 0.449 734 V N 0.327 120.286 119.914 0.075 0.000 2.324 734 V HA -0.268 3.852 4.120 0.001 0.000 0.250 734 V C 1.564 177.625 176.094 -0.055 0.000 1.060 734 V CA 1.755 64.055 62.300 -0.001 0.000 1.042 734 V CB -0.491 31.322 31.823 -0.016 0.000 0.650 734 V HN 0.342 nan 8.190 nan 0.000 0.450 735 Y N 0.241 120.576 120.300 0.058 0.000 2.529 735 Y HA 0.350 4.901 4.550 0.001 0.000 0.290 735 Y C 1.893 177.824 175.900 0.052 0.000 1.177 735 Y CA 0.550 58.692 58.100 0.071 0.000 1.305 735 Y CB -0.218 38.298 38.460 0.093 0.000 1.047 735 Y HN 0.353 nan 8.280 nan 0.000 0.522 736 G N 1.343 110.230 108.800 0.145 0.000 2.176 736 G HA2 -0.303 3.657 3.960 0.001 0.000 0.252 736 G HA3 -0.303 3.657 3.960 0.001 0.000 0.252 736 G C 0.285 175.241 174.900 0.093 0.000 1.024 736 G CA 0.713 45.868 45.100 0.093 0.000 0.755 736 G HN 0.487 nan 8.290 nan 0.000 0.507 737 I N -3.897 116.740 120.570 0.113 0.000 3.817 737 I HA 0.746 4.917 4.170 0.001 0.000 0.325 737 I C 1.768 177.920 176.117 0.059 0.000 1.550 737 I CA -0.048 61.299 61.300 0.078 0.000 1.100 737 I CB -0.073 37.972 38.000 0.076 0.000 1.216 737 I HN 0.146 nan 8.210 nan 0.000 0.481 738 A N 1.839 124.705 122.820 0.076 0.000 1.972 738 A HA -0.191 4.129 4.320 0.001 0.000 0.219 738 A C 1.918 179.524 177.584 0.037 0.000 1.169 738 A CA 2.031 54.118 52.037 0.084 0.000 0.635 738 A CB -0.693 18.371 19.000 0.106 0.000 0.810 738 A HN 0.650 nan 8.150 nan 0.000 0.446 739 D N -0.417 119.997 120.400 0.024 0.000 2.348 739 D HA -0.109 4.531 4.640 0.001 0.000 0.216 739 D C 1.060 177.348 176.300 -0.021 0.000 0.970 739 D CA 0.695 54.698 54.000 0.004 0.000 0.889 739 D CB -0.224 40.581 40.800 0.008 0.000 0.912 739 D HN 0.263 nan 8.370 nan 0.000 0.524 740 K N 0.204 120.587 120.400 -0.028 0.000 2.400 740 K HA 0.218 4.538 4.320 0.001 0.000 0.194 740 K C 0.723 177.258 176.600 -0.107 0.000 1.033 740 K CA 0.005 56.262 56.287 -0.051 0.000 1.021 740 K CB 0.892 33.373 32.500 -0.031 0.000 0.808 740 K HN 0.333 nan 8.250 nan 0.000 0.505 741 I N 1.802 122.277 120.570 -0.158 0.000 2.433 741 I HA 0.136 4.307 4.170 0.001 0.000 0.292 741 I C -0.302 175.611 176.117 -0.341 0.000 1.001 741 I CA -0.744 60.356 61.300 -0.333 0.000 1.119 741 I CB 1.936 39.579 38.000 -0.595 0.000 1.289 741 I HN -0.243 nan 8.210 nan 0.000 0.438 742 E N 5.832 125.836 120.200 -0.327 0.000 2.073 742 E HA 0.346 4.696 4.350 0.001 0.000 0.269 742 E C -0.999 175.432 176.600 -0.282 0.000 0.917 742 E CA -0.509 55.757 56.400 -0.223 0.000 0.757 742 E CB 0.995 30.630 29.700 -0.109 0.000 1.111 742 E HN 0.222 nan 8.360 nan 0.000 0.410 743 F N 2.594 122.532 119.950 -0.020 0.000 2.443 743 F HA 0.321 4.848 4.527 0.001 0.000 0.353 743 F C 0.847 176.637 175.800 -0.017 0.000 1.101 743 F CA -0.215 57.772 58.000 -0.022 0.000 1.226 743 F CB 0.598 39.582 39.000 -0.026 0.000 1.140 743 F HN 0.232 nan 8.300 nan 0.000 0.557 744 I N 3.122 123.796 120.570 0.173 0.000 2.478 744 I HA 0.172 4.342 4.170 0.001 0.000 0.287 744 I C -1.033 175.138 176.117 0.089 0.000 1.042 744 I CA -0.620 60.740 61.300 0.100 0.000 1.067 744 I CB 1.803 39.836 38.000 0.056 0.000 1.233 744 I HN 0.518 nan 8.210 nan 0.000 0.431 745 C N 6.352 125.690 119.300 0.064 0.000 2.416 745 C HA 0.823 5.283 4.460 0.001 0.000 0.355 745 C C 0.714 175.726 174.990 0.037 0.000 1.211 745 C CA 0.501 59.545 59.018 0.043 0.000 1.699 745 C CB -1.667 26.087 27.740 0.023 0.000 2.310 745 C HN 1.021 nan 8.230 nan 0.000 0.539 746 G N 4.514 113.339 108.800 0.041 0.000 2.441 746 G HA2 0.306 4.266 3.960 0.001 0.000 0.294 746 G HA3 0.306 4.266 3.960 0.001 0.000 0.294 746 G C -1.891 173.037 174.900 0.046 0.000 1.393 746 G CA -0.384 44.740 45.100 0.040 0.000 0.796 746 G HN 0.535 nan 8.290 nan 0.000 0.494 747 D N 0.035 120.463 120.400 0.047 0.000 2.336 747 D HA 0.241 4.881 4.640 0.001 0.000 0.249 747 D C 1.205 177.525 176.300 0.033 0.000 1.213 747 D CA -0.691 53.344 54.000 0.058 0.000 0.870 747 D CB 0.777 41.611 40.800 0.058 0.000 1.076 747 D HN 0.166 nan 8.370 nan 0.000 0.483 748 F N 4.536 124.398 119.950 -0.147 0.000 2.115 748 F HA -0.239 4.288 4.527 0.000 0.000 0.300 748 F C 1.668 177.396 175.800 -0.120 0.000 1.092 748 F CA 1.481 59.348 58.000 -0.222 0.000 1.245 748 F CB -0.086 38.596 39.000 -0.530 0.000 0.995 748 F HN 0.467 nan 8.300 nan 0.000 0.481 749 L N -0.382 120.731 121.223 -0.183 0.000 2.131 749 L HA -0.225 4.115 4.340 0.001 0.000 0.210 749 L C 2.285 179.004 176.870 -0.252 0.000 1.092 749 L CA 1.058 55.749 54.840 -0.247 0.000 0.759 749 L CB -0.649 41.399 42.059 -0.018 0.000 0.903 749 L HN 0.267 nan 8.230 nan 0.000 0.435 750 L N -1.148 119.991 121.223 -0.139 0.000 2.375 750 L HA -0.048 4.292 4.340 0.001 0.000 0.215 750 L C 2.165 179.036 176.870 0.003 0.000 1.108 750 L CA 0.369 55.181 54.840 -0.047 0.000 0.830 750 L CB -0.052 42.024 42.059 0.029 0.000 0.959 750 L HN 0.244 nan 8.230 nan 0.000 0.457 751 L N -0.598 120.574 121.223 -0.084 0.000 2.307 751 L HA 0.084 4.424 4.340 0.001 0.000 0.211 751 L C 2.821 179.586 176.870 -0.175 0.000 1.099 751 L CA 0.502 55.346 54.840 0.008 0.000 0.816 751 L CB -0.494 41.572 42.059 0.011 0.000 0.952 751 L HN 0.150 nan 8.230 nan 0.000 0.455 752 A N 0.193 122.701 122.820 -0.520 0.000 1.892 752 A HA -0.243 4.077 4.320 0.001 0.000 0.218 752 A C 2.368 179.676 177.584 -0.461 0.000 1.188 752 A CA 2.336 54.000 52.037 -0.622 0.000 0.631 752 A CB -0.762 17.631 19.000 -1.011 0.000 0.822 752 A HN 0.387 nan 8.150 nan 0.000 0.447 753 S N -1.022 114.296 115.700 -0.637 0.000 2.584 753 S HA -0.007 4.463 4.470 0.001 0.000 0.240 753 S C 0.484 174.601 174.600 -0.806 0.000 0.975 753 S CA 0.923 58.671 58.200 -0.752 0.000 0.949 753 S CB -0.415 62.211 63.200 -0.956 0.000 0.761 753 S HN 0.551 nan 8.310 nan 0.000 0.536 754 F N 0.338 120.221 119.950 -0.112 0.000 2.688 754 F HA 0.463 4.990 4.527 0.000 0.000 0.310 754 F C 0.276 176.034 175.800 -0.071 0.000 1.098 754 F CA -0.643 57.309 58.000 -0.081 0.000 1.228 754 F CB -0.047 38.909 39.000 -0.073 0.000 1.042 754 F HN 0.005 nan 8.300 nan 0.000 0.557 755 L N 0.666 121.896 121.223 0.011 0.000 2.334 755 L HA 0.514 4.854 4.340 0.001 0.000 0.272 755 L C -0.093 176.763 176.870 -0.023 0.000 1.020 755 L CA -0.842 53.999 54.840 0.001 0.000 0.812 755 L CB 2.031 44.084 42.059 -0.010 0.000 1.264 755 L HN -0.134 nan 8.230 nan 0.000 0.439 756 K N 1.908 122.296 120.400 -0.021 0.000 2.502 756 K HA 0.817 5.137 4.320 0.001 0.000 0.254 756 K C -1.591 174.983 176.600 -0.043 0.000 0.947 756 K CA -0.287 55.980 56.287 -0.033 0.000 0.834 756 K CB 1.835 34.319 32.500 -0.026 0.000 1.112 756 K HN 0.765 nan 8.250 nan 0.000 0.427 757 A N 2.988 125.776 122.820 -0.053 0.000 2.601 757 A HA 0.315 4.635 4.320 0.001 0.000 0.291 757 A C -0.685 176.857 177.584 -0.069 0.000 1.075 757 A CA -0.691 51.306 52.037 -0.066 0.000 0.671 757 A CB 1.191 20.146 19.000 -0.075 0.000 1.277 757 A HN 0.764 nan 8.150 nan 0.000 0.417 758 D N -0.549 119.804 120.400 -0.079 0.000 2.271 758 D HA 0.191 4.831 4.640 0.001 0.000 0.206 758 D C 0.306 176.570 176.300 -0.060 0.000 0.967 758 D CA 1.465 55.422 54.000 -0.072 0.000 0.867 758 D CB 0.438 41.188 40.800 -0.084 0.000 0.960 758 D HN 0.280 nan 8.370 nan 0.000 0.509 759 V N 0.864 120.727 119.914 -0.084 0.000 2.841 759 V HA 0.361 4.481 4.120 0.001 0.000 0.310 759 V C -0.337 175.686 176.094 -0.119 0.000 1.090 759 V CA -0.951 61.299 62.300 -0.083 0.000 0.930 759 V CB 3.029 34.790 31.823 -0.103 0.000 1.014 759 V HN -0.296 nan 8.190 nan 0.000 0.425 760 V N 3.931 123.784 119.914 -0.101 0.000 2.409 760 V HA 0.468 4.588 4.120 0.001 0.000 0.291 760 V C -0.835 175.201 176.094 -0.097 0.000 1.020 760 V CA -0.453 61.768 62.300 -0.132 0.000 0.848 760 V CB 1.616 33.352 31.823 -0.144 0.000 0.990 760 V HN 0.733 nan 8.190 nan 0.000 0.430 761 F N 6.560 126.356 119.950 -0.256 0.000 2.405 761 F HA 0.675 5.202 4.527 0.000 0.000 0.355 761 F C -0.568 175.156 175.800 -0.127 0.000 1.121 761 F CA -0.575 57.341 58.000 -0.140 0.000 1.112 761 F CB 0.827 39.780 39.000 -0.079 0.000 1.126 761 F HN 0.309 nan 8.300 nan 0.000 0.481 762 L N 5.836 126.550 121.223 -0.850 0.000 2.305 762 L HA 0.420 4.760 4.340 0.001 0.000 0.284 762 L C -0.150 176.345 176.870 -0.624 0.000 1.013 762 L CA -0.641 53.815 54.840 -0.640 0.000 0.819 762 L CB 1.703 43.312 42.059 -0.751 0.000 1.227 762 L HN 0.642 nan 8.230 nan 0.000 0.417 763 S N 4.105 119.647 115.700 -0.264 0.000 2.216 763 S HA 0.465 4.935 4.470 0.001 0.000 0.156 763 S C -2.458 172.117 174.600 -0.041 0.000 1.665 763 S CA -1.053 57.147 58.200 0.000 0.000 1.262 763 S CB 0.429 63.709 63.200 0.133 0.000 1.207 763 S HN 0.287 nan 8.310 nan 0.000 0.427 764 P HA 0.391 nan 4.420 nan 0.000 0.274 764 P C -2.744 174.398 177.300 -0.263 0.000 1.256 764 P CA -1.298 61.364 63.100 -0.731 0.000 0.795 764 P CB -0.251 31.172 31.700 -0.461 0.000 1.038 765 P HA 0.114 nan 4.420 nan 0.000 0.275 765 P C -0.807 176.652 177.300 0.266 0.000 1.227 765 P CA -0.164 62.920 63.100 -0.026 0.000 0.781 765 P CB 0.232 31.921 31.700 -0.019 0.000 0.906 766 W N 1.696 123.021 121.300 0.042 0.000 2.283 766 W HA 0.648 5.309 4.660 0.001 0.000 0.341 766 W C 0.734 177.296 176.519 0.072 0.000 1.206 766 W CA -0.346 57.070 57.345 0.118 0.000 1.294 766 W CB 0.376 29.941 29.460 0.175 0.000 1.154 766 W HN 0.504 nan 8.180 nan 0.000 0.613 775 E N 1.358 121.554 120.200 -0.006 0.000 2.076 775 E HA -0.006 4.345 4.350 0.001 0.000 0.190 775 E C 0.699 177.296 176.600 -0.003 0.000 0.979 775 E CA 1.611 58.009 56.400 -0.003 0.000 0.807 775 E CB 0.182 29.879 29.700 -0.005 0.000 0.761 775 E HN 0.653 nan 8.360 nan 0.000 0.454 776 T N -0.545 114.002 114.554 -0.011 0.000 2.829 776 T HA 0.303 4.654 4.350 0.001 0.000 0.280 776 T C -1.393 173.300 174.700 -0.011 0.000 0.999 776 T CA -0.725 61.371 62.100 -0.006 0.000 0.983 776 T CB 0.576 69.435 68.868 -0.016 0.000 0.968 776 T HN 0.111 nan 8.240 nan 0.000 0.446 777 F N 4.549 124.402 119.950 -0.162 0.000 2.421 777 F HA 0.376 4.903 4.527 0.000 0.000 0.358 777 F C 0.295 175.984 175.800 -0.184 0.000 1.115 777 F CA -0.802 57.062 58.000 -0.226 0.000 1.160 777 F CB 0.665 39.460 39.000 -0.341 0.000 1.123 777 F HN 0.428 nan 8.300 nan 0.000 0.508 778 D N 6.931 126.991 120.400 -0.566 0.000 2.396 778 D HA 0.094 4.734 4.640 0.001 0.000 0.225 778 D C 1.313 177.317 176.300 -0.493 0.000 1.121 778 D CA -0.238 53.541 54.000 -0.369 0.000 0.853 778 D CB 0.592 41.233 40.800 -0.266 0.000 1.043 778 D HN 0.651 nan 8.370 nan 0.000 0.500 779 I N 1.736 122.187 120.570 -0.198 0.000 2.614 779 I HA -0.094 4.077 4.170 0.001 0.000 0.258 779 I C 2.000 178.117 176.117 -0.001 0.000 1.189 779 I CA 0.585 61.822 61.300 -0.106 0.000 1.462 779 I CB 0.031 37.937 38.000 -0.156 0.000 1.092 779 I HN 0.172 nan 8.210 nan 0.000 0.442 780 R N 1.976 122.540 120.500 0.106 0.000 2.075 780 R HA -0.014 4.326 4.340 0.001 0.000 0.226 780 R C 1.305 177.610 176.300 0.009 0.000 1.114 780 R CA 1.555 57.753 56.100 0.163 0.000 0.972 780 R CB -0.212 30.179 30.300 0.152 0.000 0.869 780 R HN 0.655 nan 8.270 nan 0.000 0.437 785 P HA 0.322 nan 4.420 nan 0.000 0.279 785 P C -0.709 176.679 177.300 0.146 0.000 1.276 785 P CA -0.393 62.794 63.100 0.145 0.000 0.801 785 P CB 0.386 32.199 31.700 0.188 0.000 1.127 786 D N -0.111 120.372 120.400 0.139 0.000 2.923 786 D HA -0.106 4.534 4.640 0.001 0.000 0.220 786 D C 1.595 178.025 176.300 0.217 0.000 1.099 786 D CA 0.960 55.056 54.000 0.160 0.000 0.807 786 D CB 0.313 41.205 40.800 0.153 0.000 1.155 786 D HN 0.511 nan 8.370 nan 0.000 0.524 787 G N 3.398 112.325 108.800 0.212 0.000 2.448 787 G HA2 -0.265 3.696 3.960 0.001 0.000 0.219 787 G HA3 -0.265 3.696 3.960 0.001 0.000 0.219 787 G C 1.437 176.458 174.900 0.202 0.000 1.127 787 G CA 0.216 45.456 45.100 0.234 0.000 0.766 787 G HN 0.546 nan 8.290 nan 0.000 0.552 788 F N 0.441 120.484 119.950 0.154 0.000 2.234 788 F HA 0.112 4.639 4.527 0.000 0.000 0.296 788 F C 2.576 178.482 175.800 0.177 0.000 1.089 788 F CA 1.294 59.379 58.000 0.142 0.000 1.343 788 F CB -0.000 39.034 39.000 0.056 0.000 1.040 788 F HN 0.152 nan 8.300 nan 0.000 0.498 789 E N 1.104 121.495 120.200 0.319 0.000 2.051 789 E HA -0.187 4.163 4.350 0.001 0.000 0.192 789 E C 2.091 178.818 176.600 0.212 0.000 0.991 789 E CA 1.569 58.100 56.400 0.218 0.000 0.799 789 E CB -0.499 29.302 29.700 0.168 0.000 0.748 789 E HN 0.407 nan 8.360 nan 0.000 0.449 790 I N -0.040 120.689 120.570 0.266 0.000 2.151 790 I HA -0.274 3.896 4.170 0.001 0.000 0.243 790 I C 2.197 178.457 176.117 0.238 0.000 1.080 790 I CA 1.419 62.909 61.300 0.318 0.000 1.339 790 I CB -0.390 37.819 38.000 0.349 0.000 1.039 790 I HN 0.158 nan 8.210 nan 0.000 0.409 791 F N 1.508 121.491 119.950 0.056 0.000 2.146 791 F HA -0.203 4.324 4.527 0.000 0.000 0.298 791 F C 2.780 178.564 175.800 -0.026 0.000 1.096 791 F CA 1.586 59.555 58.000 -0.052 0.000 1.275 791 F CB -0.260 38.686 39.000 -0.090 0.000 1.008 791 F HN -0.152 nan 8.300 nan 0.000 0.480 792 R N 0.248 120.862 120.500 0.190 0.000 2.091 792 R HA -0.192 4.149 4.340 0.001 0.000 0.238 792 R C 2.169 178.439 176.300 -0.049 0.000 1.136 792 R CA 2.018 58.170 56.100 0.087 0.000 0.959 792 R CB -0.555 29.818 30.300 0.121 0.000 0.856 792 R HN 0.383 nan 8.270 nan 0.000 0.437 793 L N 0.200 121.390 121.223 -0.054 0.000 2.093 793 L HA -0.107 4.234 4.340 0.001 0.000 0.208 793 L C 2.441 179.204 176.870 -0.178 0.000 1.085 793 L CA 1.324 56.068 54.840 -0.161 0.000 0.755 793 L CB -0.144 41.768 42.059 -0.244 0.000 0.904 793 L HN 0.161 nan 8.230 nan 0.000 0.435 794 S N -0.637 115.004 115.700 -0.099 0.000 2.399 794 S HA -0.130 4.340 4.470 0.001 0.000 0.231 794 S C 1.915 176.362 174.600 -0.255 0.000 1.022 794 S CA 0.882 59.016 58.200 -0.110 0.000 0.983 794 S CB -0.151 62.918 63.200 -0.219 0.000 0.803 794 S HN 0.290 nan 8.310 nan 0.000 0.480 795 K N 1.657 121.852 120.400 -0.341 0.000 2.147 795 K HA 0.010 4.331 4.320 0.001 0.000 0.205 795 K C 1.832 178.338 176.600 -0.157 0.000 1.049 795 K CA 0.865 56.987 56.287 -0.276 0.000 0.936 795 K CB -0.234 32.132 32.500 -0.224 0.000 0.722 795 K HN 0.398 nan 8.250 nan 0.000 0.446 796 K N 0.478 120.789 120.400 -0.149 0.000 2.152 796 K HA -0.077 4.243 4.320 0.001 0.000 0.206 796 K C 2.140 178.667 176.600 -0.123 0.000 1.048 796 K CA 1.104 57.311 56.287 -0.133 0.000 0.933 796 K CB -0.124 32.273 32.500 -0.170 0.000 0.721 796 K HN 0.126 nan 8.250 nan 0.000 0.447 797 I N -0.601 119.893 120.570 -0.127 0.000 2.339 797 I HA -0.083 4.087 4.170 0.001 0.000 0.245 797 I C 1.201 177.269 176.117 -0.081 0.000 1.096 797 I CA 0.592 61.834 61.300 -0.097 0.000 1.408 797 I CB 0.317 38.272 38.000 -0.075 0.000 1.092 797 I HN 0.054 nan 8.210 nan 0.000 0.423 798 T N -1.548 112.949 114.554 -0.096 0.000 2.775 798 T HA 0.204 4.554 4.350 0.001 0.000 0.320 798 T C -0.339 174.308 174.700 -0.089 0.000 1.597 798 T CA -0.663 61.393 62.100 -0.073 0.000 1.022 798 T CB 1.096 69.927 68.868 -0.061 0.000 1.485 798 T HN -0.081 nan 8.240 nan 0.000 0.494 799 N N 1.382 120.064 118.700 -0.030 0.000 2.405 799 N HA 0.074 4.815 4.740 0.001 0.000 0.175 799 N C -0.106 175.442 175.510 0.063 0.000 1.051 799 N CA 0.263 53.318 53.050 0.008 0.000 0.899 799 N CB 0.012 38.539 38.487 0.067 0.000 1.000 799 N HN 0.466 nan 8.380 nan 0.000 0.451 800 N N 1.622 120.356 118.700 0.057 0.000 2.549 800 N HA 0.162 4.902 4.740 0.001 0.000 0.267 800 N C -0.412 175.145 175.510 0.080 0.000 1.182 800 N CA 0.311 53.426 53.050 0.107 0.000 1.019 800 N CB 0.363 38.899 38.487 0.082 0.000 1.380 800 N HN 0.228 nan 8.380 nan 0.000 0.505 801 I N 0.765 121.428 120.570 0.156 0.000 2.569 801 I HA 0.361 4.531 4.170 0.001 0.000 0.296 801 I C -0.238 176.050 176.117 0.284 0.000 1.028 801 I CA -1.106 60.254 61.300 0.100 0.000 1.082 801 I CB 2.181 40.103 38.000 -0.129 0.000 1.264 801 I HN -0.097 nan 8.210 nan 0.000 0.429 802 V N 5.927 125.926 119.914 0.142 0.000 2.409 802 V HA 0.320 4.440 4.120 0.001 0.000 0.291 802 V C -1.042 175.061 176.094 0.015 0.000 1.020 802 V CA -0.635 61.720 62.300 0.091 0.000 0.848 802 V CB 1.489 33.431 31.823 0.198 0.000 0.990 802 V HN 0.512 nan 8.190 nan 0.000 0.430 803 Y N 4.531 124.850 120.300 0.032 0.000 2.334 803 Y HA 0.511 5.061 4.550 0.000 0.000 0.336 803 Y C -0.564 175.323 175.900 -0.022 0.000 0.960 803 Y CA -0.912 57.191 58.100 0.005 0.000 1.164 803 Y CB 1.523 40.075 38.460 0.154 0.000 1.155 803 Y HN 0.657 nan 8.280 nan 0.000 0.478 804 F N 7.038 127.030 119.950 0.070 0.000 2.411 804 F HA 0.636 5.163 4.527 0.000 0.000 0.355 804 F C -1.607 174.246 175.800 0.087 0.000 1.117 804 F CA -0.599 57.434 58.000 0.055 0.000 1.139 804 F CB 0.323 39.358 39.000 0.059 0.000 1.120 804 F HN 0.317 nan 8.300 nan 0.000 0.493 805 L N 7.408 128.260 121.223 -0.619 0.000 2.424 805 L HA 0.545 4.885 4.340 0.001 0.000 0.258 805 L C -2.346 174.164 176.870 -0.601 0.000 0.995 805 L CA -2.283 52.249 54.840 -0.512 0.000 0.821 805 L CB 2.591 44.396 42.059 -0.423 0.000 1.383 805 L HN 0.416 nan 8.230 nan 0.000 0.410 806 P HA 0.058 nan 4.420 nan 0.000 0.270 806 P C 0.015 177.089 177.300 -0.377 0.000 1.223 806 P CA -0.342 62.470 63.100 -0.479 0.000 0.785 806 P CB 0.501 31.651 31.700 -0.917 0.000 0.923 807 R N 2.303 122.655 120.500 -0.247 0.000 2.117 807 R HA -0.174 4.166 4.340 0.001 0.000 0.243 807 R C 0.943 177.154 176.300 -0.148 0.000 1.143 807 R CA 1.840 57.830 56.100 -0.184 0.000 0.968 807 R CB -1.231 28.987 30.300 -0.136 0.000 0.863 807 R HN 0.418 nan 8.270 nan 0.000 0.444 808 N N 1.474 120.084 118.700 -0.150 0.000 2.375 808 N HA 0.113 4.854 4.740 0.001 0.000 0.220 808 N C -0.474 175.002 175.510 -0.057 0.000 1.170 808 N CA 0.280 53.282 53.050 -0.080 0.000 0.833 808 N CB 0.375 38.834 38.487 -0.046 0.000 1.069 808 N HN 0.358 nan 8.380 nan 0.000 0.479 809 A N 0.205 122.958 122.820 -0.113 0.000 2.440 809 A HA 0.100 4.421 4.320 0.001 0.000 0.251 809 A C 0.147 177.708 177.584 -0.038 0.000 1.089 809 A CA -0.473 51.517 52.037 -0.080 0.000 0.779 809 A CB 0.190 19.077 19.000 -0.188 0.000 1.022 809 A HN 0.296 nan 8.150 nan 0.000 0.492 810 D N 2.947 123.340 120.400 -0.012 0.000 2.346 810 D HA 0.023 4.663 4.640 0.001 0.000 0.267 810 D C 1.067 177.359 176.300 -0.014 0.000 1.320 810 D CA -0.185 53.812 54.000 -0.005 0.000 0.951 810 D CB 0.189 40.990 40.800 0.003 0.000 1.079 810 D HN 0.368 nan 8.370 nan 0.000 0.509 811 I N 2.815 123.387 120.570 0.005 0.000 2.614 811 I HA -0.188 3.983 4.170 0.001 0.000 0.258 811 I C 1.622 177.752 176.117 0.023 0.000 1.189 811 I CA 0.636 61.940 61.300 0.008 0.000 1.462 811 I CB -0.464 37.581 38.000 0.074 0.000 1.092 811 I HN 0.379 nan 8.210 nan 0.000 0.442 812 D N 0.645 121.066 120.400 0.035 0.000 2.097 812 D HA -0.207 4.434 4.640 0.001 0.000 0.195 812 D C 2.100 178.431 176.300 0.051 0.000 0.989 812 D CA 1.127 55.154 54.000 0.044 0.000 0.827 812 D CB -0.028 40.797 40.800 0.040 0.000 0.966 812 D HN 0.434 nan 8.370 nan 0.000 0.456 813 Q N 0.459 120.290 119.800 0.052 0.000 2.020 813 Q HA -0.118 4.222 4.340 0.001 0.000 0.202 813 Q C 2.430 178.415 176.000 -0.024 0.000 0.982 813 Q CA 1.010 56.873 55.803 0.100 0.000 0.838 813 Q CB 0.110 28.910 28.738 0.103 0.000 0.899 813 Q HN 0.059 nan 8.270 nan 0.000 0.423 814 V N 0.897 120.754 119.914 -0.095 0.000 2.282 814 V HA -0.329 3.791 4.120 0.001 0.000 0.249 814 V C 2.275 178.369 176.094 -0.001 0.000 1.057 814 V CA 1.993 64.218 62.300 -0.125 0.000 1.032 814 V CB -1.109 30.640 31.823 -0.123 0.000 0.645 814 V HN 0.480 nan 8.190 nan 0.000 0.447 815 A N 0.685 123.514 122.820 0.015 0.000 1.969 815 A HA -0.177 4.143 4.320 0.001 0.000 0.218 815 A C 2.497 180.132 177.584 0.084 0.000 1.169 815 A CA 1.970 54.042 52.037 0.058 0.000 0.635 815 A CB -0.693 18.332 19.000 0.041 0.000 0.810 815 A HN 0.715 nan 8.150 nan 0.000 0.445 816 S N 0.215 115.953 115.700 0.063 0.000 2.442 816 S HA -0.087 4.383 4.470 0.001 0.000 0.236 816 S C 1.725 176.351 174.600 0.044 0.000 1.007 816 S CA 1.296 59.548 58.200 0.086 0.000 0.965 816 S CB -0.763 62.524 63.200 0.145 0.000 0.773 816 S HN 0.477 nan 8.310 nan 0.000 0.504 817 L N 1.046 122.190 121.223 -0.132 0.000 2.191 817 L HA -0.013 4.327 4.340 0.001 0.000 0.212 817 L C 2.945 179.676 176.870 -0.233 0.000 1.103 817 L CA 1.069 55.603 54.840 -0.509 0.000 0.769 817 L CB -0.701 40.493 42.059 -1.442 0.000 0.908 817 L HN 0.485 nan 8.230 nan 0.000 0.438 818 A N -0.151 122.734 122.820 0.109 0.000 2.206 818 A HA 0.352 4.672 4.320 0.001 0.000 0.211 818 A C 1.272 178.967 177.584 0.186 0.000 1.158 818 A CA 0.774 52.985 52.037 0.290 0.000 0.761 818 A CB -0.531 18.692 19.000 0.373 0.000 0.801 818 A HN 0.478 nan 8.150 nan 0.000 0.473 819 G N -1.283 107.593 108.800 0.128 0.000 2.730 819 G HA2 0.002 3.962 3.960 0.001 0.000 0.686 819 G HA3 0.002 3.962 3.960 0.001 0.000 0.686 819 G C -3.045 171.910 174.900 0.092 0.000 1.343 819 G CA -0.620 44.545 45.100 0.108 0.000 0.826 819 G HN 0.150 nan 8.290 nan 0.000 0.582 820 P HA 0.361 nan 4.420 nan 0.000 0.260 820 P C 1.069 178.406 177.300 0.061 0.000 1.207 820 P CA 2.127 65.263 63.100 0.061 0.000 0.780 820 P CB 0.393 32.123 31.700 0.049 0.000 0.789 821 G N 2.547 111.383 108.800 0.061 0.000 2.143 821 G HA2 -0.161 3.800 3.960 0.001 0.000 0.249 821 G HA3 -0.161 3.800 3.960 0.001 0.000 0.249 821 G C 0.590 175.532 174.900 0.070 0.000 0.981 821 G CA -0.269 44.866 45.100 0.058 0.000 0.665 821 G HN 0.855 nan 8.290 nan 0.000 0.528 822 G N -1.013 107.839 108.800 0.088 0.000 2.537 822 G HA2 0.538 4.498 3.960 0.001 0.000 0.273 822 G HA3 0.538 4.498 3.960 0.001 0.000 0.273 822 G C -0.109 174.853 174.900 0.103 0.000 1.189 822 G CA 0.137 45.304 45.100 0.111 0.000 0.881 822 G HN 0.521 nan 8.290 nan 0.000 0.535 823 Q N -0.895 118.971 119.800 0.109 0.000 2.245 823 Q HA 0.567 4.907 4.340 0.001 0.000 0.256 823 Q C -1.149 174.875 176.000 0.041 0.000 0.942 823 Q CA -0.639 55.206 55.803 0.070 0.000 0.896 823 Q CB 2.019 30.794 28.738 0.061 0.000 1.272 823 Q HN 0.413 nan 8.270 nan 0.000 0.442 824 V N 3.111 122.992 119.914 -0.056 0.000 2.888 824 V HA 0.427 4.548 4.120 0.001 0.000 0.309 824 V C -1.662 174.298 176.094 -0.222 0.000 1.114 824 V CA -0.531 61.612 62.300 -0.261 0.000 0.940 824 V CB 2.172 33.790 31.823 -0.341 0.000 1.021 824 V HN 0.935 nan 8.190 nan 0.000 0.426 825 E N 6.010 126.063 120.200 -0.245 0.000 2.145 825 E HA 0.437 4.787 4.350 0.001 0.000 0.270 825 E C -1.285 175.206 176.600 -0.182 0.000 0.906 825 E CA -0.755 55.554 56.400 -0.152 0.000 0.761 825 E CB 1.402 31.076 29.700 -0.043 0.000 1.116 825 E HN 0.608 nan 8.360 nan 0.000 0.408 826 I N 4.558 124.910 120.570 -0.364 0.000 2.307 826 I HA 0.187 4.358 4.170 0.001 0.000 0.287 826 I C 0.062 176.053 176.117 -0.210 0.000 1.054 826 I CA -0.246 60.802 61.300 -0.420 0.000 1.218 826 I CB 0.839 38.306 38.000 -0.888 0.000 1.398 826 I HN 0.674 nan 8.210 nan 0.000 0.475 827 E N 6.232 126.458 120.200 0.044 0.000 2.130 827 E HA 0.237 4.588 4.350 0.001 0.000 0.284 827 E C -0.669 176.018 176.600 0.145 0.000 1.018 827 E CA -0.491 56.020 56.400 0.186 0.000 0.817 827 E CB 0.898 30.845 29.700 0.411 0.000 1.078 827 E HN 0.485 nan 8.360 nan 0.000 0.396 828 Q N 3.152 123.054 119.800 0.171 0.000 2.274 828 Q HA 0.244 4.584 4.340 0.001 0.000 0.256 828 Q C -0.960 175.104 176.000 0.106 0.000 0.927 828 Q CA -0.291 55.556 55.803 0.074 0.000 0.939 828 Q CB 1.188 29.998 28.738 0.121 0.000 1.201 828 Q HN 0.476 nan 8.270 nan 0.000 0.426 829 N N 2.579 121.270 118.700 -0.016 0.000 2.439 829 N HA 0.296 5.036 4.740 0.001 0.000 0.249 829 N C -1.407 174.041 175.510 -0.102 0.000 1.003 829 N CA -0.233 52.882 53.050 0.108 0.000 0.942 829 N CB 0.728 39.351 38.487 0.227 0.000 1.115 829 N HN 0.312 nan 8.380 nan 0.000 0.505 830 F N 1.787 121.772 119.950 0.058 0.000 2.421 830 F HA 0.379 4.907 4.527 0.001 0.000 0.337 830 F C 0.215 176.004 175.800 -0.019 0.000 1.105 830 F CA -0.761 57.245 58.000 0.010 0.000 1.049 830 F CB 1.155 40.144 39.000 -0.020 0.000 1.139 830 F HN 0.197 nan 8.300 nan 0.000 0.479 831 L N 4.396 125.717 121.223 0.163 0.000 2.316 831 L HA 0.338 4.678 4.340 0.001 0.000 0.280 831 L C -0.357 176.570 176.870 0.094 0.000 1.006 831 L CA -0.532 54.363 54.840 0.092 0.000 0.836 831 L CB 0.732 42.830 42.059 0.065 0.000 1.221 831 L HN 0.766 nan 8.230 nan 0.000 0.418 832 N N 4.071 122.805 118.700 0.055 0.000 2.714 832 N HA -0.238 4.502 4.740 0.001 0.000 0.253 832 N C 0.446 175.987 175.510 0.053 0.000 1.024 832 N CA 1.062 54.132 53.050 0.033 0.000 0.726 832 N CB -0.768 37.733 38.487 0.024 0.000 0.908 832 N HN 0.874 nan 8.380 nan 0.000 0.542 833 N N -2.720 116.012 118.700 0.055 0.000 2.900 833 N HA -0.270 4.471 4.740 0.001 0.000 0.240 833 N C -0.183 175.458 175.510 0.218 0.000 0.953 833 N CA 1.585 54.642 53.050 0.011 0.000 0.950 833 N CB -0.574 37.883 38.487 -0.051 0.000 1.102 833 N HN 0.729 nan 8.380 nan 0.000 0.593 834 K N 1.093 121.697 120.400 0.340 0.000 2.221 834 K HA 0.385 4.705 4.320 0.001 0.000 0.258 834 K C -0.345 176.403 176.600 0.247 0.000 0.944 834 K CA -0.654 55.819 56.287 0.310 0.000 0.823 834 K CB 1.262 33.844 32.500 0.136 0.000 1.113 834 K HN 0.008 nan 8.250 nan 0.000 0.431 835 L N 4.566 125.784 121.223 -0.009 0.000 2.462 835 L HA 0.085 4.426 4.340 0.001 0.000 0.272 835 L C 0.675 177.413 176.870 -0.221 0.000 1.166 835 L CA 0.829 55.381 54.840 -0.479 0.000 0.880 835 L CB 0.604 42.402 42.059 -0.434 0.000 1.142 835 L HN 0.728 nan 8.230 nan 0.000 0.473 836 K N 2.019 122.282 120.400 -0.228 0.000 2.312 836 K HA 0.304 4.624 4.320 0.001 0.000 0.206 836 K C 0.130 176.674 176.600 -0.094 0.000 1.121 836 K CA 1.084 57.319 56.287 -0.087 0.000 0.923 836 K CB 0.604 33.101 32.500 -0.005 0.000 1.162 836 K HN 0.853 nan 8.250 nan 0.000 0.478 837 T N -1.143 113.331 114.554 -0.133 0.000 2.769 837 T HA 0.607 4.958 4.350 0.001 0.000 0.306 837 T C -0.589 173.984 174.700 -0.212 0.000 1.400 837 T CA -1.002 60.973 62.100 -0.208 0.000 1.007 837 T CB 1.482 70.202 68.868 -0.247 0.000 1.392 837 T HN 0.122 nan 8.240 nan 0.000 0.500 838 I N -1.578 118.813 120.570 -0.299 0.000 2.785 838 I HA 0.844 5.014 4.170 0.001 0.000 0.302 838 I C -1.073 174.947 176.117 -0.162 0.000 1.069 838 I CA -0.802 60.388 61.300 -0.182 0.000 1.045 838 I CB 2.689 40.586 38.000 -0.173 0.000 1.236 838 I HN 0.655 nan 8.210 nan 0.000 0.429 839 T N 4.644 119.198 114.554 -0.001 0.000 2.809 839 T HA 0.717 5.067 4.350 0.001 0.000 0.296 839 T C -0.211 174.428 174.700 -0.102 0.000 1.015 839 T CA -0.457 61.657 62.100 0.024 0.000 0.954 839 T CB 1.188 70.137 68.868 0.134 0.000 0.950 839 T HN 0.835 nan 8.240 nan 0.000 0.450 840 A N 3.718 126.462 122.820 -0.127 0.000 2.290 840 A HA 0.735 5.056 4.320 0.001 0.000 0.310 840 A C -1.120 176.307 177.584 -0.261 0.000 1.202 840 A CA -0.529 51.406 52.037 -0.170 0.000 0.837 840 A CB 0.241 19.189 19.000 -0.087 0.000 1.139 840 A HN 0.793 nan 8.150 nan 0.000 0.509 841 Y N 0.937 121.108 120.300 -0.215 0.000 2.387 841 Y HA 0.664 5.215 4.550 0.001 0.000 0.336 841 Y C -0.396 175.276 175.900 -0.380 0.000 1.067 841 Y CA -0.369 57.670 58.100 -0.102 0.000 1.114 841 Y CB 1.578 40.023 38.460 -0.025 0.000 1.208 841 Y HN 0.602 nan 8.280 nan 0.000 0.458 842 F N 0.105 120.220 119.950 0.276 0.000 2.611 842 F HA 0.715 5.242 4.527 0.000 0.000 0.324 842 F C 0.862 176.773 175.800 0.185 0.000 1.061 842 F CA -0.490 57.645 58.000 0.226 0.000 0.954 842 F CB 1.575 40.751 39.000 0.293 0.000 1.301 842 F HN 0.701 nan 8.300 nan 0.000 0.482 843 G N 1.378 110.378 108.800 0.334 0.000 2.564 843 G HA2 -0.305 3.655 3.960 0.001 0.000 0.273 843 G HA3 -0.305 3.655 3.960 0.001 0.000 0.273 843 G C 0.311 175.312 174.900 0.167 0.000 1.242 843 G CA 0.401 45.632 45.100 0.218 0.000 0.951 843 G HN 0.628 nan 8.290 nan 0.000 0.564 844 D N 0.738 121.230 120.400 0.153 0.000 2.392 844 D HA 0.049 4.689 4.640 0.001 0.000 0.228 844 D C 2.443 178.817 176.300 0.124 0.000 1.003 844 D CA 0.667 54.750 54.000 0.139 0.000 0.917 844 D CB -0.095 40.813 40.800 0.181 0.000 0.890 844 D HN 0.402 nan 8.370 nan 0.000 0.532 845 L N -0.021 121.292 121.223 0.150 0.000 2.418 845 L HA 0.101 4.441 4.340 0.001 0.000 0.218 845 L C 1.015 177.898 176.870 0.022 0.000 1.125 845 L CA 0.040 54.967 54.840 0.145 0.000 0.835 845 L CB -0.103 42.148 42.059 0.320 0.000 0.953 845 L HN -0.069 nan 8.230 nan 0.000 0.454 846 I N 1.401 121.996 120.570 0.043 0.000 2.710 846 I HA 0.029 4.199 4.170 0.001 0.000 0.286 846 I C 0.743 176.821 176.117 -0.065 0.000 1.181 846 I CA 0.505 61.787 61.300 -0.031 0.000 1.430 846 I CB 0.279 38.287 38.000 0.013 0.000 1.367 846 I HN 0.354 nan 8.210 nan 0.000 0.577 847 R N 0.000 120.433 120.500 -0.111 0.000 2.786 847 R HA 0.000 4.340 4.340 0.001 0.000 0.208 847 R CA 0.000 56.059 56.100 -0.069 0.000 0.921 847 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 847 R HN 0.000 nan 8.270 nan 0.000 0.535