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_A DATA FIRST_RESID 649 DATA SEQUENCE PLGSRLFSRF DDGIKLDREG WFSVTPEKIA EHIAGRVSQS FKCDVVVDAF DATA SEQUENCE CGVGGNTIQF ALTGXRVIAI DIDPVKIALA RNNAEVYGIA DKIEFICGDF DATA SEQUENCE LLLASFLKAD VVFLSPPWXX XXXATAETFD IRTXXSPDGF EIFRLSKKIT DATA SEQUENCE NNIVYFLPRN ADIDQVASLA GPGGQVEIEQ NFLNNKLKTI TAYFGDLIRR 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 0.000 177.321 177.300 0.036 0.000 1.155 649 P CA 0.000 63.122 63.100 0.036 0.000 0.800 649 P CB 0.000 31.722 31.700 0.036 0.000 0.726 650 L N 1.562 122.809 121.223 0.040 0.000 2.493 650 L HA 0.816 5.157 4.340 0.003 0.000 0.265 650 L C 0.248 177.145 176.870 0.045 0.000 0.954 650 L CA 0.081 54.945 54.840 0.039 0.000 0.844 650 L CB 2.161 44.241 42.059 0.035 0.000 1.302 650 L HN 1.013 nan 8.230 nan 0.000 0.405 651 G N 1.306 110.132 108.800 0.042 0.000 2.371 651 G HA2 -0.040 3.922 3.960 0.003 0.000 0.663 651 G HA3 -0.040 3.922 3.960 0.003 0.000 0.663 651 G C -1.273 173.652 174.900 0.042 0.000 1.311 651 G CA -0.264 44.862 45.100 0.044 0.000 0.985 651 G HN 0.603 nan 8.290 nan 0.000 0.566 652 S N -0.696 115.027 115.700 0.038 0.000 2.554 652 S HA 0.758 5.230 4.470 0.003 0.000 0.278 652 S C 0.280 174.892 174.600 0.019 0.000 1.242 652 S CA -0.320 57.901 58.200 0.035 0.000 1.051 652 S CB 0.498 63.716 63.200 0.030 0.000 0.986 652 S HN 0.676 nan 8.310 nan 0.000 0.502 653 R N 2.949 123.473 120.500 0.041 0.000 2.451 653 R HA 0.459 4.801 4.340 0.003 0.000 0.307 653 R C -1.399 174.928 176.300 0.046 0.000 0.965 653 R CA -0.808 55.294 56.100 0.002 0.000 0.865 653 R CB 1.375 31.716 30.300 0.068 0.000 1.174 653 R HN 0.510 nan 8.270 nan 0.000 0.455 654 L N 3.265 124.453 121.223 -0.058 0.000 2.289 654 L HA 0.515 4.857 4.340 0.003 0.000 0.285 654 L C -1.359 175.454 176.870 -0.095 0.000 1.049 654 L CA -0.066 54.779 54.840 0.008 0.000 0.804 654 L CB 0.607 42.662 42.059 -0.007 0.000 1.195 654 L HN 0.451 nan 8.230 nan 0.000 0.428 655 F N 4.007 123.974 119.950 0.029 0.000 2.427 655 F HA 0.638 5.167 4.527 0.003 0.000 0.346 655 F C 0.533 176.373 175.800 0.067 0.000 1.120 655 F CA -0.012 58.018 58.000 0.050 0.000 1.033 655 F CB 1.855 40.883 39.000 0.047 0.000 1.126 655 F HN 0.677 nan 8.300 nan 0.000 0.462 656 S N 3.929 119.756 115.700 0.212 0.000 2.811 656 S HA 0.796 5.268 4.470 0.003 0.000 0.311 656 S C -1.086 173.661 174.600 0.245 0.000 1.152 656 S CA -1.077 57.237 58.200 0.190 0.000 0.864 656 S CB 2.607 65.887 63.200 0.134 0.000 1.226 656 S HN 0.704 nan 8.310 nan 0.000 0.541 657 R N -0.232 120.408 120.500 0.235 0.000 2.604 657 R HA 0.646 4.988 4.340 0.003 0.000 0.281 657 R C -2.314 174.156 176.300 0.284 0.000 1.020 657 R CA -0.692 55.576 56.100 0.281 0.000 0.899 657 R CB 1.586 31.998 30.300 0.187 0.000 1.205 657 R HN 0.700 nan 8.270 nan 0.000 0.450 658 F N 3.115 123.154 119.950 0.148 0.000 2.529 658 F HA 0.432 4.961 4.527 0.003 0.000 0.320 658 F C -1.121 174.732 175.800 0.089 0.000 1.118 658 F CA -0.808 57.196 58.000 0.006 0.000 0.915 658 F CB 1.854 40.762 39.000 -0.153 0.000 1.161 658 F HN 0.441 nan 8.300 nan 0.000 0.445 659 D N 4.838 124.740 120.400 -0.830 0.000 2.317 659 D HA 0.114 4.756 4.640 0.003 0.000 0.234 659 D C -0.580 175.220 176.300 -0.833 0.000 1.112 659 D CA -0.031 53.629 54.000 -0.565 0.000 0.840 659 D CB 1.471 42.063 40.800 -0.345 0.000 1.078 659 D HN 0.529 nan 8.370 nan 0.000 0.486 660 D N 0.816 121.040 120.400 -0.293 0.000 2.384 660 D HA 0.554 5.196 4.640 0.003 0.000 0.244 660 D C 0.165 176.429 176.300 -0.060 0.000 1.251 660 D CA -0.032 53.931 54.000 -0.063 0.000 0.961 660 D CB 1.241 42.115 40.800 0.123 0.000 1.116 660 D HN 0.490 nan 8.370 nan 0.000 0.484 661 G N -0.496 108.313 108.800 0.016 0.000 2.576 661 G HA2 0.429 4.391 3.960 0.003 0.000 0.290 661 G HA3 0.429 4.391 3.960 0.003 0.000 0.290 661 G C -0.535 174.404 174.900 0.066 0.000 1.442 661 G CA -0.662 44.451 45.100 0.021 0.000 0.792 661 G HN 0.616 nan 8.290 nan 0.000 0.491 662 I N -0.898 119.715 120.570 0.070 0.000 2.813 662 I HA 0.515 4.687 4.170 0.003 0.000 0.287 662 I C 0.068 176.279 176.117 0.156 0.000 1.196 662 I CA -0.414 60.960 61.300 0.124 0.000 1.421 662 I CB 0.571 38.653 38.000 0.136 0.000 1.365 662 I HN 0.514 nan 8.210 nan 0.000 0.591 663 K N 4.962 125.473 120.400 0.185 0.000 2.385 663 K HA 0.646 4.968 4.320 0.003 0.000 0.248 663 K C -1.072 175.648 176.600 0.200 0.000 0.955 663 K CA -1.070 55.323 56.287 0.176 0.000 0.816 663 K CB 1.805 34.378 32.500 0.121 0.000 1.250 663 K HN 0.548 nan 8.250 nan 0.000 0.434 664 L N 3.343 124.654 121.223 0.146 0.000 2.312 664 L HA 0.252 4.594 4.340 0.003 0.000 0.287 664 L C -1.091 175.771 176.870 -0.013 0.000 1.091 664 L CA 0.049 54.881 54.840 -0.014 0.000 0.846 664 L CB -0.685 41.347 42.059 -0.045 0.000 1.219 664 L HN 0.843 nan 8.230 nan 0.000 0.439 665 D N 2.485 122.885 120.400 -0.000 0.000 2.377 665 D HA 0.141 4.783 4.640 0.003 0.000 0.245 665 D C 0.972 177.272 176.300 -0.000 0.000 1.196 665 D CA -0.299 53.720 54.000 0.031 0.000 0.962 665 D CB 0.605 41.453 40.800 0.081 0.000 1.127 665 D HN 0.535 nan 8.370 nan 0.000 0.471 666 R N -0.469 120.040 120.500 0.014 0.000 2.316 666 R HA 0.007 4.349 4.340 0.003 0.000 0.202 666 R C 0.502 176.801 176.300 -0.002 0.000 1.029 666 R CA 0.932 57.029 56.100 -0.006 0.000 1.018 666 R CB -0.292 30.004 30.300 -0.007 0.000 0.888 666 R HN 0.349 nan 8.270 nan 0.000 0.471 667 E N 0.533 120.759 120.200 0.043 0.000 2.479 667 E HA 0.129 4.481 4.350 0.003 0.000 0.193 667 E C 0.837 177.399 176.600 -0.063 0.000 1.049 667 E CA 0.594 57.035 56.400 0.068 0.000 0.870 667 E CB 0.467 30.314 29.700 0.246 0.000 0.944 667 E HN 0.578 nan 8.360 nan 0.000 0.492 668 G N 1.244 109.970 108.800 -0.124 0.000 2.147 668 G HA2 -0.252 3.710 3.960 0.003 0.000 0.244 668 G HA3 -0.252 3.710 3.960 0.003 0.000 0.244 668 G C -0.448 174.200 174.900 -0.420 0.000 1.005 668 G CA 0.189 45.115 45.100 -0.291 0.000 0.713 668 G HN 0.167 nan 8.290 nan 0.000 0.515 669 W N -0.941 120.241 121.300 -0.196 0.000 2.570 669 W HA 0.740 5.402 4.660 0.003 0.000 0.337 669 W C 0.097 176.472 176.519 -0.239 0.000 1.067 669 W CA -1.308 55.939 57.345 -0.164 0.000 1.229 669 W CB 0.771 30.204 29.460 -0.044 0.000 1.355 669 W HN 0.004 nan 8.180 nan 0.000 0.555 670 F N 3.045 123.168 119.950 0.288 0.000 2.413 670 F HA 0.382 4.911 4.527 0.003 0.000 0.359 670 F C 0.678 176.578 175.800 0.166 0.000 1.122 670 F CA -0.364 57.742 58.000 0.176 0.000 1.160 670 F CB 0.301 39.377 39.000 0.127 0.000 1.146 670 F HN 0.133 nan 8.300 nan 0.000 0.514 671 S N 1.331 117.197 115.700 0.277 0.000 2.588 671 S HA 0.814 5.286 4.470 0.003 0.000 0.275 671 S C -1.151 173.525 174.600 0.127 0.000 1.130 671 S CA -1.048 57.250 58.200 0.164 0.000 0.855 671 S CB 1.670 64.926 63.200 0.094 0.000 1.116 671 S HN 0.168 nan 8.310 nan 0.000 0.472 672 V N 2.232 122.199 119.914 0.089 0.000 2.407 672 V HA 0.780 4.901 4.120 0.003 0.000 0.278 672 V C 0.493 176.625 176.094 0.063 0.000 1.037 672 V CA 0.021 62.369 62.300 0.080 0.000 0.900 672 V CB 0.836 32.703 31.823 0.073 0.000 0.983 672 V HN 1.201 nan 8.190 nan 0.000 0.459 673 T N 2.076 116.671 114.554 0.069 0.000 2.883 673 T HA 0.521 4.873 4.350 0.003 0.000 0.296 673 T C -2.337 172.396 174.700 0.054 0.000 1.117 673 T CA -1.762 60.368 62.100 0.050 0.000 1.006 673 T CB 2.058 70.951 68.868 0.041 0.000 1.191 673 T HN 0.343 nan 8.240 nan 0.000 0.508 674 P HA 0.044 nan 4.420 nan 0.000 0.228 674 P C 1.198 178.481 177.300 -0.028 0.000 1.151 674 P CA 0.567 63.667 63.100 -0.000 0.000 0.770 674 P CB 0.159 31.827 31.700 -0.054 0.000 0.786 675 E N 0.855 121.049 120.200 -0.010 0.000 2.051 675 E HA -0.259 4.093 4.350 0.003 0.000 0.192 675 E C 2.017 178.612 176.600 -0.007 0.000 0.991 675 E CA 1.251 57.634 56.400 -0.029 0.000 0.799 675 E CB -0.152 29.552 29.700 0.006 0.000 0.748 675 E HN 0.098 nan 8.360 nan 0.000 0.449 676 K N 0.389 120.832 120.400 0.073 0.000 2.032 676 K HA -0.162 4.160 4.320 0.003 0.000 0.209 676 K C 2.166 178.856 176.600 0.149 0.000 1.048 676 K CA 1.721 58.101 56.287 0.155 0.000 0.927 676 K CB -0.171 32.469 32.500 0.233 0.000 0.712 676 K HN 0.181 nan 8.250 nan 0.000 0.441 677 I N 0.877 121.535 120.570 0.147 0.000 2.179 677 I HA -0.255 3.917 4.170 0.003 0.000 0.242 677 I C 2.481 178.513 176.117 -0.141 0.000 1.088 677 I CA 1.182 62.494 61.300 0.020 0.000 1.357 677 I CB -0.369 37.738 38.000 0.179 0.000 1.051 677 I HN 0.294 nan 8.210 nan 0.000 0.409 678 A N 0.132 122.831 122.820 -0.201 0.000 1.908 678 A HA -0.282 4.040 4.320 0.003 0.000 0.218 678 A C 2.277 179.620 177.584 -0.401 0.000 1.181 678 A CA 2.001 53.811 52.037 -0.380 0.000 0.627 678 A CB -0.660 18.111 19.000 -0.380 0.000 0.818 678 A HN 0.466 nan 8.150 nan 0.000 0.445 679 E N -1.456 118.600 120.200 -0.241 0.000 2.051 679 E HA -0.270 4.082 4.350 0.003 0.000 0.192 679 E C 1.937 178.436 176.600 -0.169 0.000 0.991 679 E CA 1.419 57.708 56.400 -0.185 0.000 0.799 679 E CB -0.208 29.454 29.700 -0.063 0.000 0.748 679 E HN 0.845 nan 8.360 nan 0.000 0.449 680 H N 0.363 119.266 119.070 -0.278 0.000 2.321 680 H HA -0.084 4.474 4.556 0.003 0.000 0.300 680 H C 1.912 177.091 175.328 -0.248 0.000 1.087 680 H CA 2.028 57.865 56.048 -0.352 0.000 1.319 680 H CB -0.210 28.999 29.762 -0.921 0.000 1.379 680 H HN 0.147 nan 8.280 nan 0.000 0.501 681 I N 0.254 120.608 120.570 -0.360 0.000 2.226 681 I HA -0.266 3.906 4.170 0.003 0.000 0.245 681 I C 2.737 178.732 176.117 -0.204 0.000 1.100 681 I CA 1.091 62.249 61.300 -0.238 0.000 1.374 681 I CB -0.544 37.359 38.000 -0.162 0.000 1.057 681 I HN 0.461 nan 8.210 nan 0.000 0.413 682 A N 0.949 123.534 122.820 -0.392 0.000 1.902 682 A HA -0.121 4.201 4.320 0.003 0.000 0.217 682 A C 2.444 179.977 177.584 -0.084 0.000 1.181 682 A CA 1.883 53.741 52.037 -0.298 0.000 0.623 682 A CB -1.443 17.241 19.000 -0.527 0.000 0.818 682 A HN 0.460 nan 8.150 nan 0.000 0.443 683 G N -0.571 108.147 108.800 -0.137 0.000 2.459 683 G HA2 -0.257 3.704 3.960 0.003 0.000 0.217 683 G HA3 -0.257 3.704 3.960 0.003 0.000 0.217 683 G C 1.787 176.641 174.900 -0.077 0.000 1.183 683 G CA 0.971 46.020 45.100 -0.085 0.000 0.776 683 G HN 0.540 nan 8.290 nan 0.000 0.552 684 R N -0.372 120.034 120.500 -0.156 0.000 2.080 684 R HA -0.060 4.282 4.340 0.003 0.000 0.236 684 R C 2.749 179.039 176.300 -0.016 0.000 1.137 684 R CA 1.430 57.451 56.100 -0.132 0.000 0.943 684 R CB -0.743 29.404 30.300 -0.255 0.000 0.846 684 R HN 0.299 nan 8.270 nan 0.000 0.431 685 V N 1.130 121.086 119.914 0.070 0.000 2.287 685 V HA -0.270 3.852 4.120 0.003 0.000 0.248 685 V C 2.463 178.603 176.094 0.076 0.000 1.053 685 V CA 2.228 64.608 62.300 0.133 0.000 1.027 685 V CB -0.559 31.416 31.823 0.254 0.000 0.646 685 V HN 0.514 nan 8.190 nan 0.000 0.447 686 S N -0.774 114.967 115.700 0.068 0.000 2.447 686 S HA -0.193 4.279 4.470 0.003 0.000 0.233 686 S C 1.731 176.344 174.600 0.022 0.000 1.006 686 S CA 0.920 59.144 58.200 0.039 0.000 0.957 686 S CB -0.271 62.952 63.200 0.038 0.000 0.773 686 S HN 0.588 nan 8.310 nan 0.000 0.507 687 Q N 1.238 121.052 119.800 0.022 0.000 2.392 687 Q HA 0.353 4.695 4.340 0.003 0.000 0.203 687 Q C 0.396 176.424 176.000 0.046 0.000 0.917 687 Q CA 0.073 55.891 55.803 0.026 0.000 0.939 687 Q CB 0.170 28.918 28.738 0.016 0.000 1.063 687 Q HN 0.528 nan 8.270 nan 0.000 0.516 688 S N 0.889 116.620 115.700 0.052 0.000 2.600 688 S HA 0.117 4.589 4.470 0.003 0.000 0.265 688 S C -0.052 174.621 174.600 0.122 0.000 1.325 688 S CA -0.596 57.658 58.200 0.090 0.000 1.002 688 S CB 0.284 63.538 63.200 0.090 0.000 0.921 688 S HN 0.254 nan 8.310 nan 0.000 0.554 689 F N 2.728 122.683 119.950 0.009 0.000 2.557 689 F HA 0.127 4.655 4.527 0.002 0.000 0.384 689 F C 1.041 176.844 175.800 0.005 0.000 1.057 689 F CA -0.118 57.887 58.000 0.007 0.000 1.169 689 F CB -0.744 38.262 39.000 0.010 0.000 1.070 689 F HN 0.674 nan 8.300 nan 0.000 0.554 690 K N 3.515 123.607 120.400 -0.513 0.000 3.071 690 K HA -0.222 4.100 4.320 0.003 0.000 0.265 690 K C -0.775 175.684 176.600 -0.236 0.000 1.060 690 K CA 0.636 56.631 56.287 -0.488 0.000 0.767 690 K CB -1.956 30.076 32.500 -0.780 0.000 1.241 690 K HN 0.549 nan 8.250 nan 0.000 0.486 691 C N 1.295 120.515 119.300 -0.133 0.000 2.170 691 C HA 0.190 4.652 4.460 0.003 0.000 0.339 691 C C 1.169 176.110 174.990 -0.081 0.000 1.056 691 C CA -0.778 58.190 59.018 -0.085 0.000 1.535 691 C CB -0.058 27.662 27.740 -0.033 0.000 1.785 691 C HN 0.381 nan 8.230 nan 0.000 0.440 692 D N 0.537 120.879 120.400 -0.096 0.000 2.455 692 D HA 0.115 4.757 4.640 0.003 0.000 0.228 692 D C 0.251 176.494 176.300 -0.094 0.000 1.070 692 D CA 0.729 54.679 54.000 -0.084 0.000 0.881 692 D CB 0.878 41.629 40.800 -0.082 0.000 1.087 692 D HN 0.332 nan 8.370 nan 0.000 0.498 693 V N 1.537 121.384 119.914 -0.112 0.000 2.588 693 V HA 0.416 4.538 4.120 0.003 0.000 0.304 693 V C -0.497 175.494 176.094 -0.172 0.000 1.042 693 V CA -0.904 61.319 62.300 -0.128 0.000 0.877 693 V CB 2.867 34.628 31.823 -0.103 0.000 0.996 693 V HN -0.177 nan 8.190 nan 0.000 0.425 694 V N 5.971 125.744 119.914 -0.237 0.000 2.656 694 V HA 0.624 4.746 4.120 0.003 0.000 0.307 694 V C -0.592 175.340 176.094 -0.270 0.000 1.051 694 V CA -0.399 61.702 62.300 -0.332 0.000 0.893 694 V CB 2.401 33.818 31.823 -0.677 0.000 0.999 694 V HN 0.639 nan 8.190 nan 0.000 0.426 695 V N 5.624 125.413 119.914 -0.209 0.000 2.385 695 V HA 0.340 4.461 4.120 0.003 0.000 0.269 695 V C -0.039 175.949 176.094 -0.178 0.000 1.043 695 V CA -0.337 61.869 62.300 -0.157 0.000 0.906 695 V CB 1.299 33.077 31.823 -0.074 0.000 0.995 695 V HN 0.919 nan 8.190 nan 0.000 0.467 696 D N 4.278 124.600 120.400 -0.130 0.000 2.428 696 D HA 0.456 5.098 4.640 0.003 0.000 0.221 696 D C 0.802 177.023 176.300 -0.132 0.000 1.123 696 D CA -0.034 53.964 54.000 -0.003 0.000 0.869 696 D CB 1.732 42.590 40.800 0.096 0.000 1.032 696 D HN 0.542 nan 8.370 nan 0.000 0.506 697 A N 3.560 126.173 122.820 -0.346 0.000 1.968 697 A HA 0.019 4.341 4.320 0.003 0.000 0.217 697 A C 0.609 177.636 177.584 -0.928 0.000 1.169 697 A CA 0.604 52.103 52.037 -0.897 0.000 0.638 697 A CB -0.087 17.803 19.000 -1.848 0.000 0.812 697 A HN 0.505 nan 8.150 nan 0.000 0.446 698 F N -0.616 119.231 119.950 -0.171 0.000 2.622 698 F HA 0.216 4.745 4.527 0.003 0.000 0.338 698 F C 1.351 177.154 175.800 0.005 0.000 1.334 698 F CA -0.716 57.249 58.000 -0.058 0.000 1.179 698 F CB 0.387 39.346 39.000 -0.068 0.000 1.471 698 F HN 0.320 nan 8.300 nan 0.000 0.576 699 C N -0.817 118.555 119.300 0.120 0.000 2.448 699 C HA 0.439 4.901 4.460 0.003 0.000 0.280 699 C C 1.937 176.998 174.990 0.117 0.000 1.398 699 C CA 0.389 59.486 59.018 0.132 0.000 1.774 699 C CB -1.168 26.646 27.740 0.124 0.000 1.888 699 C HN 1.007 nan 8.230 nan 0.000 0.519 700 G N 1.145 110.010 108.800 0.108 0.000 2.611 700 G HA2 -0.350 3.612 3.960 0.003 0.000 0.301 700 G HA3 -0.350 3.612 3.960 0.003 0.000 0.301 700 G C 0.766 175.700 174.900 0.056 0.000 1.233 700 G CA 1.978 47.120 45.100 0.070 0.000 0.993 700 G HN 1.678 nan 8.290 nan 0.000 0.553 701 V N -0.806 119.127 119.914 0.031 0.000 3.510 701 V HA 0.489 4.611 4.120 0.003 0.000 0.270 701 V C 2.004 178.119 176.094 0.035 0.000 1.201 701 V CA 1.537 63.850 62.300 0.022 0.000 1.166 701 V CB -0.454 31.373 31.823 0.007 0.000 0.825 701 V HN 2.916 nan 8.190 nan 0.000 0.484 702 G N -0.772 108.059 108.800 0.051 0.000 2.132 702 G HA2 -0.177 3.785 3.960 0.003 0.000 0.228 702 G HA3 -0.177 3.785 3.960 0.003 0.000 0.228 702 G C 0.891 175.774 174.900 -0.028 0.000 1.000 702 G CA 0.201 45.340 45.100 0.065 0.000 0.693 702 G HN 1.140 nan 8.290 nan 0.000 0.515 703 G N 0.539 109.303 108.800 -0.061 0.000 2.446 703 G HA2 -0.244 3.717 3.960 0.003 0.000 0.217 703 G HA3 -0.244 3.717 3.960 0.003 0.000 0.217 703 G C 1.526 176.285 174.900 -0.234 0.000 1.168 703 G CA 1.508 46.526 45.100 -0.136 0.000 0.771 703 G HN 0.546 nan 8.290 nan 0.000 0.551 704 N N 0.035 118.587 118.700 -0.248 0.000 2.250 704 N HA -0.077 4.665 4.740 0.003 0.000 0.181 704 N C 2.366 177.660 175.510 -0.360 0.000 1.017 704 N CA 1.368 54.129 53.050 -0.481 0.000 0.866 704 N CB -0.381 37.755 38.487 -0.585 0.000 0.985 704 N HN 0.191 nan 8.380 nan 0.000 0.429 705 T N 2.648 117.160 114.554 -0.070 0.000 2.665 705 T HA -0.095 4.257 4.350 0.003 0.000 0.268 705 T C 2.009 176.665 174.700 -0.073 0.000 1.035 705 T CA 0.799 62.916 62.100 0.029 0.000 1.151 705 T CB -0.070 68.817 68.868 0.031 0.000 0.862 705 T HN 0.092 nan 8.240 nan 0.000 0.438 706 I N 1.419 121.884 120.570 -0.174 0.000 2.163 706 I HA -0.137 4.035 4.170 0.003 0.000 0.243 706 I C 2.612 178.548 176.117 -0.301 0.000 1.085 706 I CA 1.403 62.527 61.300 -0.294 0.000 1.347 706 I CB -1.457 36.207 38.000 -0.559 0.000 1.044 706 I HN 0.267 nan 8.210 nan 0.000 0.408 707 Q N 0.158 119.740 119.800 -0.363 0.000 2.096 707 Q HA -0.169 4.173 4.340 0.003 0.000 0.204 707 Q C 2.318 178.119 176.000 -0.332 0.000 0.982 707 Q CA 1.557 57.130 55.803 -0.384 0.000 0.850 707 Q CB -0.671 27.768 28.738 -0.499 0.000 0.901 707 Q HN 0.411 nan 8.270 nan 0.000 0.422 708 F N 0.743 120.562 119.950 -0.220 0.000 2.102 708 F HA -0.148 4.381 4.527 0.004 0.000 0.298 708 F C 2.456 178.171 175.800 -0.142 0.000 1.105 708 F CA 1.070 58.959 58.000 -0.185 0.000 1.239 708 F CB -1.044 37.837 39.000 -0.200 0.000 0.991 708 F HN 0.070 nan 8.300 nan 0.000 0.474 709 A N -0.252 122.590 122.820 0.038 0.000 1.933 709 A HA -0.129 4.193 4.320 0.003 0.000 0.218 709 A C 2.081 179.654 177.584 -0.020 0.000 1.175 709 A CA 1.158 53.189 52.037 -0.010 0.000 0.628 709 A CB -0.985 17.992 19.000 -0.039 0.000 0.814 709 A HN 0.259 nan 8.150 nan 0.000 0.444 710 L N 0.640 121.833 121.223 -0.049 0.000 2.261 710 L HA -0.133 4.209 4.340 0.003 0.000 0.216 710 L C 2.726 179.586 176.870 -0.017 0.000 1.114 710 L CA 2.403 57.223 54.840 -0.034 0.000 0.777 710 L CB -1.195 40.826 42.059 -0.064 0.000 0.910 710 L HN 0.686 nan 8.230 nan 0.000 0.440 711 T N -3.723 110.821 114.554 -0.015 0.000 3.100 711 T HA 0.455 4.807 4.350 0.003 0.000 0.253 711 T C 0.964 175.666 174.700 0.004 0.000 1.118 711 T CA 0.401 62.500 62.100 -0.002 0.000 1.058 711 T CB -0.015 68.856 68.868 0.006 0.000 0.953 711 T HN 0.505 nan 8.240 nan 0.000 0.515 715 V N 3.667 123.494 119.914 -0.146 0.000 2.588 715 V HA 0.543 4.665 4.120 0.003 0.000 0.304 715 V C -0.125 175.845 176.094 -0.208 0.000 1.042 715 V CA -0.766 61.424 62.300 -0.183 0.000 0.877 715 V CB 2.111 33.834 31.823 -0.167 0.000 0.996 715 V HN 0.551 nan 8.190 nan 0.000 0.425 716 I N 4.047 124.509 120.570 -0.179 0.000 2.306 716 I HA 0.626 4.798 4.170 0.003 0.000 0.288 716 I C 0.532 176.559 176.117 -0.151 0.000 1.036 716 I CA -0.215 60.992 61.300 -0.156 0.000 1.221 716 I CB 1.328 39.273 38.000 -0.092 0.000 1.385 716 I HN 0.687 nan 8.210 nan 0.000 0.472 717 A N 8.260 130.960 122.820 -0.200 0.000 2.249 717 A HA 0.788 5.110 4.320 0.003 0.000 0.314 717 A C -0.412 177.176 177.584 0.007 0.000 1.290 717 A CA -0.348 51.622 52.037 -0.112 0.000 0.893 717 A CB 0.251 19.141 19.000 -0.183 0.000 1.165 717 A HN 0.698 nan 8.150 nan 0.000 0.530 718 I N 2.430 122.998 120.570 -0.002 0.000 2.406 718 I HA 0.398 4.570 4.170 0.003 0.000 0.290 718 I C -0.804 175.314 176.117 0.002 0.000 0.999 718 I CA -0.356 60.949 61.300 0.008 0.000 1.124 718 I CB 1.936 39.929 38.000 -0.012 0.000 1.289 718 I HN 0.600 nan 8.210 nan 0.000 0.441 719 D N 5.314 125.745 120.400 0.051 0.000 2.947 719 D HA 0.285 4.927 4.640 0.003 0.000 0.224 719 D C 0.303 176.642 176.300 0.064 0.000 1.230 719 D CA -0.465 53.571 54.000 0.061 0.000 0.871 719 D CB 2.971 43.824 40.800 0.087 0.000 1.671 719 D HN 0.500 nan 8.370 nan 0.000 0.507 720 I N 1.279 121.896 120.570 0.078 0.000 2.830 720 I HA -0.112 4.059 4.170 0.003 0.000 0.263 720 I C 0.212 176.367 176.117 0.063 0.000 1.230 720 I CA 0.770 62.116 61.300 0.075 0.000 1.480 720 I CB 0.299 38.359 38.000 0.100 0.000 1.095 720 I HN 0.207 nan 8.210 nan 0.000 0.455 721 D N 0.823 121.261 120.400 0.062 0.000 2.329 721 D HA 0.168 4.810 4.640 0.003 0.000 0.232 721 D C -1.675 174.643 176.300 0.030 0.000 1.088 721 D CA -2.544 51.483 54.000 0.045 0.000 0.835 721 D CB 1.516 42.344 40.800 0.047 0.000 1.078 721 D HN 0.026 nan 8.370 nan 0.000 0.495 722 P HA -0.091 nan 4.420 nan 0.000 0.223 722 P C 1.519 178.812 177.300 -0.012 0.000 1.151 722 P CA 0.248 63.350 63.100 0.004 0.000 0.787 722 P CB 0.600 32.303 31.700 0.004 0.000 0.788 723 V N 0.986 120.897 119.914 -0.005 0.000 2.358 723 V HA -0.194 3.928 4.120 0.003 0.000 0.246 723 V C 2.584 178.666 176.094 -0.019 0.000 1.047 723 V CA 1.722 64.014 62.300 -0.013 0.000 1.035 723 V CB -0.935 30.886 31.823 -0.004 0.000 0.658 723 V HN 0.084 nan 8.190 nan 0.000 0.452 724 K N -0.266 120.131 120.400 -0.005 0.000 2.057 724 K HA -0.054 4.268 4.320 0.003 0.000 0.207 724 K C 2.086 178.669 176.600 -0.027 0.000 1.049 724 K CA 1.182 57.468 56.287 -0.002 0.000 0.931 724 K CB -0.458 32.059 32.500 0.028 0.000 0.714 724 K HN 0.320 nan 8.250 nan 0.000 0.440 725 I N 1.279 121.828 120.570 -0.035 0.000 2.179 725 I HA -0.216 3.956 4.170 0.003 0.000 0.242 725 I C 2.451 178.420 176.117 -0.246 0.000 1.088 725 I CA 1.154 62.395 61.300 -0.098 0.000 1.357 725 I CB -1.366 36.612 38.000 -0.036 0.000 1.051 725 I HN 0.024 nan 8.210 nan 0.000 0.409 726 A N 0.969 123.693 122.820 -0.159 0.000 1.883 726 A HA -0.207 4.115 4.320 0.003 0.000 0.217 726 A C 2.420 179.906 177.584 -0.163 0.000 1.186 726 A CA 1.576 53.516 52.037 -0.161 0.000 0.624 726 A CB -0.975 17.972 19.000 -0.089 0.000 0.822 726 A HN 0.396 nan 8.150 nan 0.000 0.444 727 L N -0.893 120.265 121.223 -0.109 0.000 2.046 727 L HA -0.206 4.136 4.340 0.003 0.000 0.208 727 L C 3.116 179.933 176.870 -0.089 0.000 1.077 727 L CA 1.141 55.937 54.840 -0.074 0.000 0.747 727 L CB -0.483 41.554 42.059 -0.037 0.000 0.896 727 L HN 0.453 nan 8.230 nan 0.000 0.432 728 A N -0.341 122.405 122.820 -0.123 0.000 1.877 728 A HA -0.238 4.084 4.320 0.003 0.000 0.216 728 A C 2.419 179.857 177.584 -0.244 0.000 1.186 728 A CA 1.630 53.614 52.037 -0.088 0.000 0.620 728 A CB -0.560 18.458 19.000 0.031 0.000 0.822 728 A HN 0.295 nan 8.150 nan 0.000 0.443 729 R N -0.375 119.713 120.500 -0.687 0.000 2.083 729 R HA -0.175 4.166 4.340 0.003 0.000 0.237 729 R C 1.837 178.018 176.300 -0.200 0.000 1.137 729 R CA 1.846 57.501 56.100 -0.742 0.000 0.951 729 R CB -0.306 29.551 30.300 -0.739 0.000 0.851 729 R HN 0.552 nan 8.270 nan 0.000 0.434 730 N N 0.621 119.238 118.700 -0.139 0.000 2.188 730 N HA -0.160 4.582 4.740 0.003 0.000 0.184 730 N C 1.406 176.932 175.510 0.025 0.000 1.018 730 N CA 1.007 54.032 53.050 -0.042 0.000 0.858 730 N CB -0.611 37.851 38.487 -0.042 0.000 0.989 730 N HN 0.218 nan 8.380 nan 0.000 0.426 731 N N 1.071 119.798 118.700 0.045 0.000 2.084 731 N HA -0.050 4.691 4.740 0.003 0.000 0.190 731 N C 1.503 177.168 175.510 0.260 0.000 1.030 731 N CA 1.449 54.586 53.050 0.145 0.000 0.849 731 N CB -0.380 38.175 38.487 0.113 0.000 1.012 731 N HN 0.246 nan 8.380 nan 0.000 0.423 732 A N 0.192 123.131 122.820 0.199 0.000 1.933 732 A HA -0.114 4.208 4.320 0.003 0.000 0.218 732 A C 2.168 179.879 177.584 0.212 0.000 1.175 732 A CA 1.624 53.798 52.037 0.229 0.000 0.628 732 A CB -0.650 18.538 19.000 0.313 0.000 0.814 732 A HN 0.342 nan 8.150 nan 0.000 0.444 733 E N -0.125 120.164 120.200 0.148 0.000 2.058 733 E HA -0.135 4.217 4.350 0.003 0.000 0.194 733 E C 1.873 178.526 176.600 0.087 0.000 0.997 733 E CA 1.552 58.012 56.400 0.100 0.000 0.801 733 E CB -0.414 29.319 29.700 0.054 0.000 0.746 733 E HN 0.250 nan 8.360 nan 0.000 0.450 734 V N -0.055 119.907 119.914 0.079 0.000 2.490 734 V HA -0.233 3.889 4.120 0.003 0.000 0.250 734 V C 1.578 177.656 176.094 -0.025 0.000 1.061 734 V CA 1.660 63.963 62.300 0.006 0.000 1.064 734 V CB -0.557 31.238 31.823 -0.047 0.000 0.670 734 V HN 0.372 nan 8.190 nan 0.000 0.461 735 Y N 0.503 120.813 120.300 0.017 0.000 2.583 735 Y HA 0.258 4.810 4.550 0.003 0.000 0.293 735 Y C 1.986 177.895 175.900 0.015 0.000 1.157 735 Y CA 0.748 58.856 58.100 0.014 0.000 1.315 735 Y CB -0.269 38.200 38.460 0.016 0.000 1.021 735 Y HN 0.361 nan 8.280 nan 0.000 0.536 736 G N 1.112 109.999 108.800 0.144 0.000 2.160 736 G HA2 -0.306 3.656 3.960 0.003 0.000 0.251 736 G HA3 -0.306 3.656 3.960 0.003 0.000 0.251 736 G C 0.358 175.312 174.900 0.090 0.000 1.008 736 G CA 0.686 45.841 45.100 0.091 0.000 0.724 736 G HN 0.506 nan 8.290 nan 0.000 0.514 737 I N -3.722 116.914 120.570 0.111 0.000 3.966 737 I HA 0.746 4.918 4.170 0.003 0.000 0.324 737 I C 1.877 178.035 176.117 0.069 0.000 1.517 737 I CA 0.121 61.465 61.300 0.073 0.000 1.117 737 I CB -0.060 37.971 38.000 0.052 0.000 1.190 737 I HN 0.146 nan 8.210 nan 0.000 0.466 738 A N 1.960 124.842 122.820 0.102 0.000 1.978 738 A HA -0.221 4.101 4.320 0.003 0.000 0.220 738 A C 1.944 179.576 177.584 0.080 0.000 1.170 738 A CA 2.134 54.252 52.037 0.135 0.000 0.636 738 A CB -0.775 18.324 19.000 0.164 0.000 0.810 738 A HN 0.683 nan 8.150 nan 0.000 0.448 739 D N -0.577 119.852 120.400 0.048 0.000 2.350 739 D HA -0.124 4.518 4.640 0.003 0.000 0.216 739 D C 1.032 177.326 176.300 -0.009 0.000 0.968 739 D CA 0.727 54.740 54.000 0.022 0.000 0.894 739 D CB -0.214 40.598 40.800 0.020 0.000 0.909 739 D HN 0.271 nan 8.370 nan 0.000 0.520 740 K N 0.305 120.693 120.400 -0.019 0.000 2.418 740 K HA 0.205 4.527 4.320 0.003 0.000 0.195 740 K C 0.842 177.381 176.600 -0.102 0.000 1.035 740 K CA 0.051 56.309 56.287 -0.048 0.000 1.003 740 K CB 0.846 33.324 32.500 -0.037 0.000 0.793 740 K HN 0.346 nan 8.250 nan 0.000 0.494 741 I N 1.886 122.371 120.570 -0.142 0.000 2.474 741 I HA 0.146 4.318 4.170 0.003 0.000 0.294 741 I C -0.255 175.664 176.117 -0.331 0.000 1.005 741 I CA -0.771 60.333 61.300 -0.327 0.000 1.113 741 I CB 1.838 39.489 38.000 -0.582 0.000 1.289 741 I HN -0.234 nan 8.210 nan 0.000 0.436 742 E N 5.788 125.789 120.200 -0.332 0.000 2.113 742 E HA 0.370 4.722 4.350 0.003 0.000 0.273 742 E C -1.144 175.282 176.600 -0.290 0.000 0.924 742 E CA -0.496 55.776 56.400 -0.213 0.000 0.764 742 E CB 1.337 30.977 29.700 -0.100 0.000 1.104 742 E HN 0.253 nan 8.360 nan 0.000 0.406 743 F N 2.712 122.660 119.950 -0.003 0.000 2.420 743 F HA 0.380 4.909 4.527 0.004 0.000 0.352 743 F C 0.724 176.523 175.800 -0.001 0.000 1.108 743 F CA -0.451 57.547 58.000 -0.002 0.000 1.162 743 F CB 0.704 39.705 39.000 0.001 0.000 1.118 743 F HN 0.221 nan 8.300 nan 0.000 0.510 744 I N 3.526 124.191 120.570 0.157 0.000 2.418 744 I HA 0.209 4.381 4.170 0.003 0.000 0.287 744 I C -0.876 175.297 176.117 0.093 0.000 1.008 744 I CA -0.646 60.713 61.300 0.099 0.000 1.104 744 I CB 1.694 39.727 38.000 0.055 0.000 1.264 744 I HN 0.549 nan 8.210 nan 0.000 0.438 745 C N 6.425 125.770 119.300 0.075 0.000 2.349 745 C HA 0.865 5.327 4.460 0.003 0.000 0.348 745 C C 0.614 175.632 174.990 0.046 0.000 1.223 745 C CA 0.396 59.450 59.018 0.059 0.000 1.746 745 C CB -1.464 26.302 27.740 0.044 0.000 2.360 745 C HN 1.028 nan 8.230 nan 0.000 0.533 746 G N 4.593 113.421 108.800 0.048 0.000 2.322 746 G HA2 0.300 4.262 3.960 0.003 0.000 0.295 746 G HA3 0.300 4.262 3.960 0.003 0.000 0.295 746 G C -1.911 173.018 174.900 0.049 0.000 1.369 746 G CA -0.444 44.683 45.100 0.044 0.000 0.821 746 G HN 0.583 nan 8.290 nan 0.000 0.536 747 D N -0.089 120.340 120.400 0.049 0.000 2.325 747 D HA 0.253 4.895 4.640 0.003 0.000 0.251 747 D C 1.202 177.521 176.300 0.031 0.000 1.196 747 D CA -0.689 53.346 54.000 0.058 0.000 0.866 747 D CB 0.835 41.670 40.800 0.058 0.000 1.101 747 D HN 0.177 nan 8.370 nan 0.000 0.476 748 F N 4.492 124.351 119.950 -0.152 0.000 2.154 748 F HA -0.195 4.334 4.527 0.003 0.000 0.301 748 F C 1.627 177.354 175.800 -0.123 0.000 1.087 748 F CA 1.394 59.255 58.000 -0.233 0.000 1.274 748 F CB -0.067 38.597 39.000 -0.560 0.000 1.009 748 F HN 0.469 nan 8.300 nan 0.000 0.485 749 L N -0.314 120.789 121.223 -0.200 0.000 2.201 749 L HA -0.192 4.150 4.340 0.003 0.000 0.212 749 L C 2.175 178.896 176.870 -0.248 0.000 1.105 749 L CA 0.850 55.535 54.840 -0.258 0.000 0.775 749 L CB -0.594 41.449 42.059 -0.026 0.000 0.913 749 L HN 0.254 nan 8.230 nan 0.000 0.440 750 L N -1.165 119.973 121.223 -0.141 0.000 2.477 750 L HA -0.033 4.309 4.340 0.003 0.000 0.220 750 L C 2.106 178.971 176.870 -0.009 0.000 1.106 750 L CA 0.356 55.165 54.840 -0.052 0.000 0.851 750 L CB -0.021 42.055 42.059 0.029 0.000 0.994 750 L HN 0.250 nan 8.230 nan 0.000 0.462 751 L N -0.494 120.668 121.223 -0.102 0.000 2.354 751 L HA 0.109 4.451 4.340 0.003 0.000 0.212 751 L C 2.791 179.552 176.870 -0.180 0.000 1.091 751 L CA 0.544 55.383 54.840 -0.001 0.000 0.828 751 L CB -0.374 41.690 42.059 0.007 0.000 0.973 751 L HN 0.141 nan 8.230 nan 0.000 0.461 752 A N -0.129 122.381 122.820 -0.516 0.000 1.908 752 A HA -0.219 4.103 4.320 0.003 0.000 0.218 752 A C 2.381 179.697 177.584 -0.447 0.000 1.181 752 A CA 2.177 53.856 52.037 -0.597 0.000 0.627 752 A CB -0.660 17.724 19.000 -1.027 0.000 0.818 752 A HN 0.384 nan 8.150 nan 0.000 0.445 753 S N -0.990 114.334 115.700 -0.626 0.000 2.537 753 S HA -0.041 4.431 4.470 0.003 0.000 0.240 753 S C 0.603 174.785 174.600 -0.697 0.000 0.981 753 S CA 1.038 58.797 58.200 -0.735 0.000 0.948 753 S CB -0.391 62.228 63.200 -0.969 0.000 0.759 753 S HN 0.572 nan 8.310 nan 0.000 0.531 754 F N 0.406 120.291 119.950 -0.107 0.000 2.688 754 F HA 0.463 4.991 4.527 0.003 0.000 0.310 754 F C 0.300 176.059 175.800 -0.068 0.000 1.098 754 F CA -0.626 57.328 58.000 -0.077 0.000 1.228 754 F CB -0.066 38.892 39.000 -0.070 0.000 1.042 754 F HN -0.001 nan 8.300 nan 0.000 0.557 755 L N 0.635 121.872 121.223 0.024 0.000 2.344 755 L HA 0.495 4.837 4.340 0.003 0.000 0.272 755 L C -0.046 176.814 176.870 -0.018 0.000 1.035 755 L CA -0.826 54.019 54.840 0.009 0.000 0.807 755 L CB 1.905 43.963 42.059 -0.003 0.000 1.237 755 L HN -0.132 nan 8.230 nan 0.000 0.442 756 K N 1.833 122.221 120.400 -0.019 0.000 2.502 756 K HA 0.803 5.125 4.320 0.003 0.000 0.254 756 K C -1.522 175.050 176.600 -0.045 0.000 0.947 756 K CA -0.278 55.989 56.287 -0.032 0.000 0.834 756 K CB 1.777 34.261 32.500 -0.026 0.000 1.112 756 K HN 0.760 nan 8.250 nan 0.000 0.427 757 A N 2.923 125.709 122.820 -0.056 0.000 2.599 757 A HA 0.346 4.668 4.320 0.003 0.000 0.290 757 A C -0.700 176.838 177.584 -0.075 0.000 1.101 757 A CA -0.671 51.322 52.037 -0.073 0.000 0.674 757 A CB 1.223 20.172 19.000 -0.084 0.000 1.277 757 A HN 0.754 nan 8.150 nan 0.000 0.419 758 D N -0.706 119.641 120.400 -0.088 0.000 2.301 758 D HA 0.227 4.869 4.640 0.003 0.000 0.206 758 D C 0.101 176.359 176.300 -0.070 0.000 0.979 758 D CA 1.351 55.303 54.000 -0.079 0.000 0.874 758 D CB 0.705 41.450 40.800 -0.092 0.000 0.968 758 D HN 0.239 nan 8.370 nan 0.000 0.510 759 V N 0.985 120.840 119.914 -0.097 0.000 2.888 759 V HA 0.337 4.459 4.120 0.003 0.000 0.309 759 V C -0.371 175.646 176.094 -0.129 0.000 1.114 759 V CA -0.896 61.347 62.300 -0.097 0.000 0.940 759 V CB 3.062 34.808 31.823 -0.129 0.000 1.021 759 V HN -0.299 nan 8.190 nan 0.000 0.426 760 V N 4.131 123.981 119.914 -0.107 0.000 2.448 760 V HA 0.499 4.621 4.120 0.003 0.000 0.295 760 V C -0.881 175.157 176.094 -0.093 0.000 1.025 760 V CA -0.508 61.711 62.300 -0.136 0.000 0.859 760 V CB 1.683 33.414 31.823 -0.152 0.000 0.988 760 V HN 0.727 nan 8.190 nan 0.000 0.431 761 F N 6.505 126.310 119.950 -0.242 0.000 2.411 761 F HA 0.698 5.226 4.527 0.003 0.000 0.352 761 F C -0.707 175.016 175.800 -0.129 0.000 1.123 761 F CA -0.654 57.270 58.000 -0.125 0.000 1.044 761 F CB 0.982 39.977 39.000 -0.009 0.000 1.135 761 F HN 0.307 nan 8.300 nan 0.000 0.461 762 L N 5.934 126.628 121.223 -0.882 0.000 2.319 762 L HA 0.410 4.752 4.340 0.003 0.000 0.281 762 L C -0.120 176.358 176.870 -0.654 0.000 1.005 762 L CA -0.609 53.834 54.840 -0.663 0.000 0.828 762 L CB 1.631 43.221 42.059 -0.782 0.000 1.227 762 L HN 0.638 nan 8.230 nan 0.000 0.415 763 S N 4.130 119.614 115.700 -0.361 0.000 2.112 763 S HA 0.480 4.952 4.470 0.003 0.000 0.151 763 S C -2.421 172.092 174.600 -0.146 0.000 1.723 763 S CA -1.113 57.032 58.200 -0.093 0.000 1.263 763 S CB 0.362 63.548 63.200 -0.022 0.000 1.194 763 S HN 0.291 nan 8.310 nan 0.000 0.419 764 P HA 0.388 nan 4.420 nan 0.000 0.276 764 P C -2.809 174.297 177.300 -0.323 0.000 1.261 764 P CA -1.683 60.960 63.100 -0.761 0.000 0.800 764 P CB -0.307 30.992 31.700 -0.669 0.000 1.066 765 P HA -0.022 nan 4.420 nan 0.000 0.261 765 P C -0.511 176.894 177.300 0.175 0.000 1.203 765 P CA 0.396 63.448 63.100 -0.081 0.000 0.767 765 P CB -0.049 31.634 31.700 -0.028 0.000 0.785 773 T N 1.630 116.218 114.554 0.057 0.000 3.145 773 T HA 0.630 4.982 4.350 0.003 0.000 0.348 773 T C 0.165 174.886 174.700 0.034 0.000 1.299 773 T CA 0.630 62.764 62.100 0.056 0.000 1.037 773 T CB 0.166 69.062 68.868 0.047 0.000 1.122 773 T HN 1.479 nan 8.240 nan 0.000 0.600 774 A N 1.682 124.523 122.820 0.036 0.000 2.437 774 A HA 0.659 4.981 4.320 0.003 0.000 0.292 774 A C 1.166 178.759 177.584 0.015 0.000 1.173 774 A CA -0.719 51.327 52.037 0.015 0.000 0.785 774 A CB 1.094 20.092 19.000 -0.003 0.000 1.351 774 A HN 0.584 nan 8.150 nan 0.000 0.431 775 E N -0.532 119.670 120.200 0.003 0.000 2.106 775 E HA -0.061 4.291 4.350 0.003 0.000 0.192 775 E C -0.296 176.304 176.600 -0.001 0.000 0.984 775 E CA 1.357 57.756 56.400 -0.002 0.000 0.806 775 E CB 0.141 29.837 29.700 -0.006 0.000 0.750 775 E HN 0.643 nan 8.360 nan 0.000 0.458 776 T N -0.012 114.543 114.554 0.001 0.000 2.824 776 T HA 0.278 4.630 4.350 0.003 0.000 0.282 776 T C -1.047 173.668 174.700 0.025 0.000 0.993 776 T CA -0.583 61.521 62.100 0.007 0.000 0.967 776 T CB 1.092 69.955 68.868 -0.009 0.000 0.960 776 T HN 0.026 nan 8.240 nan 0.000 0.441 777 F N 3.663 123.536 119.950 -0.128 0.000 2.421 777 F HA 0.322 4.851 4.527 0.003 0.000 0.358 777 F C 0.326 176.046 175.800 -0.133 0.000 1.115 777 F CA -0.731 57.176 58.000 -0.154 0.000 1.160 777 F CB 0.495 39.341 39.000 -0.255 0.000 1.123 777 F HN 0.383 nan 8.300 nan 0.000 0.508 778 D N 6.479 126.587 120.400 -0.486 0.000 2.313 778 D HA 0.139 4.780 4.640 0.003 0.000 0.239 778 D C 1.170 177.181 176.300 -0.483 0.000 1.142 778 D CA 0.048 53.849 54.000 -0.333 0.000 0.847 778 D CB 0.874 41.534 40.800 -0.234 0.000 1.082 778 D HN 0.672 nan 8.370 nan 0.000 0.480 779 I N 3.481 123.945 120.570 -0.177 0.000 2.493 779 I HA -0.199 3.973 4.170 0.003 0.000 0.254 779 I C 2.432 178.563 176.117 0.024 0.000 1.160 779 I CA 0.686 61.943 61.300 -0.072 0.000 1.445 779 I CB 0.044 37.962 38.000 -0.137 0.000 1.086 779 I HN 0.370 nan 8.210 nan 0.000 0.433 780 R N 0.777 121.351 120.500 0.123 0.000 2.057 780 R HA -0.075 4.267 4.340 0.003 0.000 0.229 780 R C 1.312 177.627 176.300 0.024 0.000 1.136 780 R CA 1.606 57.809 56.100 0.172 0.000 0.952 780 R CB -0.350 30.035 30.300 0.142 0.000 0.848 780 R HN 0.387 nan 8.270 nan 0.000 0.430 785 P HA 0.283 nan 4.420 nan 0.000 0.276 785 P C -0.720 176.669 177.300 0.148 0.000 1.261 785 P CA -0.382 62.806 63.100 0.148 0.000 0.800 785 P CB 0.344 32.167 31.700 0.205 0.000 1.066 786 D N -0.016 120.470 120.400 0.144 0.000 2.662 786 D HA -0.076 4.566 4.640 0.003 0.000 0.233 786 D C 1.519 177.954 176.300 0.224 0.000 1.129 786 D CA 0.822 54.920 54.000 0.163 0.000 0.851 786 D CB 0.416 41.306 40.800 0.149 0.000 1.152 786 D HN 0.501 nan 8.370 nan 0.000 0.507 787 G N 3.329 112.266 108.800 0.227 0.000 2.443 787 G HA2 -0.250 3.712 3.960 0.003 0.000 0.219 787 G HA3 -0.250 3.712 3.960 0.003 0.000 0.219 787 G C 1.403 176.447 174.900 0.239 0.000 1.131 787 G CA 0.140 45.393 45.100 0.256 0.000 0.775 787 G HN 0.536 nan 8.290 nan 0.000 0.547 788 F N 0.591 120.636 119.950 0.159 0.000 2.163 788 F HA 0.084 4.613 4.527 0.003 0.000 0.297 788 F C 2.585 178.498 175.800 0.188 0.000 1.094 788 F CA 1.367 59.456 58.000 0.149 0.000 1.290 788 F CB -0.034 39.002 39.000 0.061 0.000 1.017 788 F HN 0.149 nan 8.300 nan 0.000 0.483 789 E N 0.988 121.387 120.200 0.333 0.000 2.077 789 E HA -0.185 4.166 4.350 0.003 0.000 0.193 789 E C 2.077 178.812 176.600 0.225 0.000 0.989 789 E CA 1.470 58.005 56.400 0.226 0.000 0.800 789 E CB -0.482 29.321 29.700 0.171 0.000 0.746 789 E HN 0.424 nan 8.360 nan 0.000 0.452 790 I N -0.185 120.556 120.570 0.286 0.000 2.163 790 I HA -0.249 3.923 4.170 0.003 0.000 0.243 790 I C 2.131 178.408 176.117 0.265 0.000 1.085 790 I CA 1.258 62.763 61.300 0.342 0.000 1.347 790 I CB -0.359 37.865 38.000 0.373 0.000 1.044 790 I HN 0.149 nan 8.210 nan 0.000 0.408 791 F N 1.616 121.619 119.950 0.088 0.000 2.134 791 F HA -0.233 4.296 4.527 0.003 0.000 0.299 791 F C 2.790 178.587 175.800 -0.005 0.000 1.097 791 F CA 1.690 59.677 58.000 -0.022 0.000 1.264 791 F CB -0.278 38.694 39.000 -0.047 0.000 1.001 791 F HN -0.141 nan 8.300 nan 0.000 0.479 792 R N 0.381 121.009 120.500 0.213 0.000 2.083 792 R HA -0.190 4.152 4.340 0.003 0.000 0.237 792 R C 2.232 178.508 176.300 -0.039 0.000 1.137 792 R CA 2.034 58.196 56.100 0.103 0.000 0.951 792 R CB -0.611 29.771 30.300 0.137 0.000 0.851 792 R HN 0.408 nan 8.270 nan 0.000 0.434 793 L N 0.244 121.441 121.223 -0.044 0.000 2.093 793 L HA -0.122 4.220 4.340 0.003 0.000 0.208 793 L C 2.460 179.229 176.870 -0.168 0.000 1.085 793 L CA 1.230 55.977 54.840 -0.155 0.000 0.755 793 L CB -0.181 41.730 42.059 -0.246 0.000 0.904 793 L HN 0.212 nan 8.230 nan 0.000 0.435 794 S N -0.571 115.077 115.700 -0.087 0.000 2.382 794 S HA -0.127 4.344 4.470 0.003 0.000 0.228 794 S C 1.924 176.367 174.600 -0.261 0.000 1.027 794 S CA 0.897 59.032 58.200 -0.109 0.000 0.991 794 S CB -0.105 62.948 63.200 -0.244 0.000 0.823 794 S HN 0.284 nan 8.310 nan 0.000 0.469 795 K N 1.637 121.824 120.400 -0.355 0.000 2.147 795 K HA -0.001 4.321 4.320 0.003 0.000 0.205 795 K C 1.822 178.328 176.600 -0.157 0.000 1.049 795 K CA 0.878 56.997 56.287 -0.281 0.000 0.936 795 K CB -0.249 32.117 32.500 -0.224 0.000 0.722 795 K HN 0.382 nan 8.250 nan 0.000 0.446 796 K N 0.406 120.718 120.400 -0.146 0.000 2.211 796 K HA -0.083 4.239 4.320 0.003 0.000 0.204 796 K C 2.099 178.629 176.600 -0.117 0.000 1.047 796 K CA 1.053 57.263 56.287 -0.129 0.000 0.935 796 K CB -0.085 32.316 32.500 -0.166 0.000 0.728 796 K HN 0.153 nan 8.250 nan 0.000 0.452 797 I N -0.872 119.626 120.570 -0.120 0.000 2.429 797 I HA -0.058 4.114 4.170 0.003 0.000 0.247 797 I C 1.140 177.209 176.117 -0.080 0.000 1.099 797 I CA 0.518 61.762 61.300 -0.092 0.000 1.422 797 I CB 0.452 38.408 38.000 -0.074 0.000 1.112 797 I HN 0.015 nan 8.210 nan 0.000 0.430 798 T N -1.292 113.205 114.554 -0.096 0.000 2.827 798 T HA 0.195 4.547 4.350 0.003 0.000 0.328 798 T C -0.388 174.258 174.700 -0.089 0.000 1.598 798 T CA -0.659 61.397 62.100 -0.073 0.000 1.043 798 T CB 1.071 69.902 68.868 -0.061 0.000 1.447 798 T HN -0.060 nan 8.240 nan 0.000 0.491 799 N N 1.581 120.264 118.700 -0.028 0.000 2.424 799 N HA 0.050 4.792 4.740 0.003 0.000 0.178 799 N C -0.120 175.431 175.510 0.068 0.000 1.060 799 N CA 0.287 53.345 53.050 0.014 0.000 0.901 799 N CB -0.024 38.506 38.487 0.072 0.000 0.979 799 N HN 0.468 nan 8.380 nan 0.000 0.451 800 N N 1.583 120.316 118.700 0.056 0.000 2.466 800 N HA 0.187 4.929 4.740 0.003 0.000 0.263 800 N C -0.464 175.093 175.510 0.077 0.000 1.178 800 N CA 0.304 53.417 53.050 0.104 0.000 0.983 800 N CB 0.475 39.009 38.487 0.078 0.000 1.331 800 N HN 0.206 nan 8.380 nan 0.000 0.500 801 I N 1.077 121.744 120.570 0.162 0.000 2.498 801 I HA 0.332 4.504 4.170 0.003 0.000 0.290 801 I C -0.387 175.900 176.117 0.283 0.000 1.032 801 I CA -1.064 60.293 61.300 0.094 0.000 1.073 801 I CB 2.222 40.133 38.000 -0.147 0.000 1.251 801 I HN -0.084 nan 8.210 nan 0.000 0.426 802 V N 6.091 126.095 119.914 0.151 0.000 2.459 802 V HA 0.352 4.474 4.120 0.003 0.000 0.295 802 V C -1.046 175.068 176.094 0.034 0.000 1.029 802 V CA -0.645 61.731 62.300 0.126 0.000 0.874 802 V CB 1.642 33.612 31.823 0.246 0.000 0.985 802 V HN 0.524 nan 8.190 nan 0.000 0.438 803 Y N 4.059 124.384 120.300 0.043 0.000 2.326 803 Y HA 0.506 5.058 4.550 0.003 0.000 0.331 803 Y C -0.728 175.189 175.900 0.028 0.000 0.962 803 Y CA -0.870 57.240 58.100 0.017 0.000 1.167 803 Y CB 1.638 40.181 38.460 0.138 0.000 1.148 803 Y HN 0.648 nan 8.280 nan 0.000 0.463 804 F N 6.921 126.952 119.950 0.135 0.000 2.411 804 F HA 0.635 5.164 4.527 0.003 0.000 0.355 804 F C -1.491 174.478 175.800 0.283 0.000 1.117 804 F CA -0.579 57.524 58.000 0.171 0.000 1.139 804 F CB 0.326 39.426 39.000 0.167 0.000 1.120 804 F HN 0.315 nan 8.300 nan 0.000 0.493 805 L N 7.301 128.297 121.223 -0.378 0.000 2.376 805 L HA 0.566 4.908 4.340 0.003 0.000 0.258 805 L C -2.355 173.846 176.870 -1.114 0.000 1.013 805 L CA -2.268 52.161 54.840 -0.684 0.000 0.822 805 L CB 2.667 44.381 42.059 -0.575 0.000 1.388 805 L HN 0.395 nan 8.230 nan 0.000 0.413 806 P HA 0.088 nan 4.420 nan 0.000 0.272 806 P C 0.012 176.873 177.300 -0.731 0.000 1.240 806 P CA -0.451 61.809 63.100 -1.400 0.000 0.791 806 P CB 0.540 31.252 31.700 -1.646 0.000 0.978 807 R N 2.272 122.489 120.500 -0.473 0.000 2.105 807 R HA -0.167 4.175 4.340 0.003 0.000 0.239 807 R C 0.906 177.056 176.300 -0.250 0.000 1.135 807 R CA 1.940 57.853 56.100 -0.311 0.000 0.967 807 R CB -1.161 29.001 30.300 -0.230 0.000 0.861 807 R HN 0.419 nan 8.270 nan 0.000 0.442 808 N N 1.404 119.954 118.700 -0.250 0.000 2.313 808 N HA 0.081 4.823 4.740 0.003 0.000 0.207 808 N C -0.214 175.230 175.510 -0.110 0.000 1.141 808 N CA 0.338 53.304 53.050 -0.141 0.000 0.830 808 N CB 0.293 38.732 38.487 -0.080 0.000 1.008 808 N HN 0.354 nan 8.380 nan 0.000 0.481 809 A N 0.480 123.174 122.820 -0.210 0.000 2.511 809 A HA 0.028 4.350 4.320 0.003 0.000 0.242 809 A C 0.181 177.719 177.584 -0.076 0.000 1.069 809 A CA -0.223 51.725 52.037 -0.148 0.000 0.763 809 A CB 0.042 18.856 19.000 -0.311 0.000 1.001 809 A HN 0.310 nan 8.150 nan 0.000 0.498 810 D N 2.541 122.924 120.400 -0.029 0.000 2.349 810 D HA 0.051 4.693 4.640 0.003 0.000 0.266 810 D C 1.089 177.367 176.300 -0.036 0.000 1.293 810 D CA -0.244 53.744 54.000 -0.020 0.000 0.926 810 D CB 0.248 41.045 40.800 -0.004 0.000 1.090 810 D HN 0.337 nan 8.370 nan 0.000 0.502 811 I N 3.012 123.575 120.570 -0.012 0.000 2.546 811 I HA -0.174 3.998 4.170 0.003 0.000 0.255 811 I C 1.615 177.735 176.117 0.005 0.000 1.163 811 I CA 0.572 61.868 61.300 -0.007 0.000 1.457 811 I CB -0.562 37.484 38.000 0.076 0.000 1.092 811 I HN 0.349 nan 8.210 nan 0.000 0.434 812 D N 0.920 121.334 120.400 0.023 0.000 2.097 812 D HA -0.175 4.466 4.640 0.003 0.000 0.195 812 D C 2.225 178.551 176.300 0.042 0.000 0.989 812 D CA 1.118 55.139 54.000 0.035 0.000 0.827 812 D CB -0.141 40.681 40.800 0.036 0.000 0.966 812 D HN 0.400 nan 8.370 nan 0.000 0.456 813 Q N 0.242 120.070 119.800 0.046 0.000 2.030 813 Q HA -0.127 4.215 4.340 0.003 0.000 0.204 813 Q C 2.429 178.386 176.000 -0.071 0.000 0.986 813 Q CA 1.114 56.970 55.803 0.089 0.000 0.843 813 Q CB -0.099 28.693 28.738 0.091 0.000 0.904 813 Q HN 0.135 nan 8.270 nan 0.000 0.420 814 V N 0.860 120.695 119.914 -0.132 0.000 2.287 814 V HA -0.310 3.811 4.120 0.003 0.000 0.248 814 V C 2.244 178.316 176.094 -0.036 0.000 1.053 814 V CA 1.953 64.154 62.300 -0.165 0.000 1.027 814 V CB -1.007 30.722 31.823 -0.157 0.000 0.646 814 V HN 0.430 nan 8.190 nan 0.000 0.447 815 A N 0.572 123.378 122.820 -0.023 0.000 1.969 815 A HA -0.176 4.146 4.320 0.003 0.000 0.218 815 A C 2.508 180.126 177.584 0.056 0.000 1.169 815 A CA 1.947 53.993 52.037 0.016 0.000 0.635 815 A CB -0.690 18.312 19.000 0.003 0.000 0.810 815 A HN 0.702 nan 8.150 nan 0.000 0.445 816 S N 0.149 115.876 115.700 0.045 0.000 2.442 816 S HA -0.083 4.389 4.470 0.003 0.000 0.236 816 S C 1.769 176.394 174.600 0.041 0.000 1.007 816 S CA 1.249 59.499 58.200 0.082 0.000 0.965 816 S CB -0.762 62.530 63.200 0.152 0.000 0.773 816 S HN 0.477 nan 8.310 nan 0.000 0.504 817 L N 1.074 122.208 121.223 -0.148 0.000 2.127 817 L HA -0.058 4.284 4.340 0.003 0.000 0.211 817 L C 3.049 179.752 176.870 -0.279 0.000 1.089 817 L CA 1.182 55.687 54.840 -0.559 0.000 0.757 817 L CB -0.777 40.453 42.059 -1.381 0.000 0.899 817 L HN 0.500 nan 8.230 nan 0.000 0.434 818 A N -0.192 122.703 122.820 0.125 0.000 2.168 818 A HA 0.297 4.619 4.320 0.003 0.000 0.215 818 A C 1.312 179.006 177.584 0.182 0.000 1.152 818 A CA 0.850 53.065 52.037 0.296 0.000 0.716 818 A CB -0.629 18.574 19.000 0.337 0.000 0.794 818 A HN 0.505 nan 8.150 nan 0.000 0.465 819 G N -1.423 107.451 108.800 0.123 0.000 2.781 819 G HA2 -0.020 3.942 3.960 0.003 0.000 0.683 819 G HA3 -0.020 3.942 3.960 0.003 0.000 0.683 819 G C -3.072 171.882 174.900 0.089 0.000 1.390 819 G CA -0.545 44.620 45.100 0.107 0.000 0.850 819 G HN 0.224 nan 8.290 nan 0.000 0.557 820 P HA 0.398 nan 4.420 nan 0.000 0.267 820 P C 1.050 178.385 177.300 0.058 0.000 1.209 820 P CA 1.897 65.032 63.100 0.058 0.000 0.763 820 P CB 0.746 32.474 31.700 0.047 0.000 0.816 821 G N 2.175 111.007 108.800 0.054 0.000 2.159 821 G HA2 -0.158 3.804 3.960 0.003 0.000 0.256 821 G HA3 -0.158 3.804 3.960 0.003 0.000 0.256 821 G C 0.559 175.496 174.900 0.062 0.000 0.977 821 G CA -0.173 44.958 45.100 0.052 0.000 0.652 821 G HN 0.887 nan 8.290 nan 0.000 0.531 822 G N -0.930 107.917 108.800 0.078 0.000 2.451 822 G HA2 0.568 4.530 3.960 0.003 0.000 0.303 822 G HA3 0.568 4.530 3.960 0.003 0.000 0.303 822 G C -0.120 174.830 174.900 0.084 0.000 1.166 822 G CA -0.337 44.822 45.100 0.099 0.000 0.884 822 G HN 0.349 nan 8.290 nan 0.000 0.514 823 Q N -0.730 119.122 119.800 0.086 0.000 2.243 823 Q HA 0.507 4.848 4.340 0.003 0.000 0.252 823 Q C -0.948 175.041 176.000 -0.018 0.000 0.909 823 Q CA -0.438 55.388 55.803 0.038 0.000 0.922 823 Q CB 2.308 31.069 28.738 0.039 0.000 1.215 823 Q HN 0.306 nan 8.270 nan 0.000 0.427 824 V N 2.208 122.043 119.914 -0.132 0.000 3.007 824 V HA 0.400 4.522 4.120 0.003 0.000 0.311 824 V C -1.499 174.427 176.094 -0.279 0.000 1.120 824 V CA -0.570 61.507 62.300 -0.371 0.000 0.980 824 V CB 2.339 33.857 31.823 -0.509 0.000 1.033 824 V HN 0.879 nan 8.190 nan 0.000 0.429 825 E N 5.218 125.247 120.200 -0.284 0.000 2.176 825 E HA 0.465 4.817 4.350 0.003 0.000 0.267 825 E C -1.431 175.057 176.600 -0.186 0.000 0.893 825 E CA -0.752 55.545 56.400 -0.172 0.000 0.761 825 E CB 1.560 31.235 29.700 -0.040 0.000 1.133 825 E HN 0.585 nan 8.360 nan 0.000 0.409 826 I N 4.498 124.864 120.570 -0.340 0.000 2.337 826 I HA 0.186 4.358 4.170 0.003 0.000 0.285 826 I C -0.063 175.982 176.117 -0.120 0.000 1.041 826 I CA -0.287 60.802 61.300 -0.351 0.000 1.199 826 I CB 0.809 38.331 38.000 -0.796 0.000 1.370 826 I HN 0.700 nan 8.210 nan 0.000 0.470 827 E N 6.319 126.580 120.200 0.102 0.000 2.089 827 E HA 0.241 4.593 4.350 0.003 0.000 0.284 827 E C -0.652 176.070 176.600 0.203 0.000 1.023 827 E CA -0.482 56.058 56.400 0.234 0.000 0.819 827 E CB 0.797 30.765 29.700 0.446 0.000 1.076 827 E HN 0.487 nan 8.360 nan 0.000 0.396 828 Q N 3.146 123.080 119.800 0.223 0.000 2.267 828 Q HA 0.260 4.602 4.340 0.003 0.000 0.255 828 Q C -0.746 175.377 176.000 0.205 0.000 0.923 828 Q CA -0.502 55.390 55.803 0.148 0.000 0.925 828 Q CB 1.041 29.900 28.738 0.202 0.000 1.195 828 Q HN 0.417 nan 8.270 nan 0.000 0.417 829 N N 3.046 121.781 118.700 0.060 0.000 2.457 829 N HA 0.313 5.055 4.740 0.003 0.000 0.250 829 N C -1.266 174.218 175.510 -0.044 0.000 0.982 829 N CA -0.031 53.119 53.050 0.166 0.000 0.941 829 N CB 0.681 39.320 38.487 0.253 0.000 1.120 829 N HN 0.360 nan 8.380 nan 0.000 0.505 830 F N 1.134 121.124 119.950 0.066 0.000 2.450 830 F HA 0.454 4.983 4.527 0.003 0.000 0.332 830 F C 0.168 175.968 175.800 -0.001 0.000 1.093 830 F CA -1.060 56.952 58.000 0.020 0.000 1.003 830 F CB 1.498 40.492 39.000 -0.010 0.000 1.151 830 F HN 0.174 nan 8.300 nan 0.000 0.474 831 L N 3.632 124.964 121.223 0.182 0.000 2.343 831 L HA 0.444 4.785 4.340 0.003 0.000 0.278 831 L C -0.344 176.593 176.870 0.111 0.000 0.996 831 L CA -0.626 54.281 54.840 0.112 0.000 0.831 831 L CB 0.907 43.016 42.059 0.083 0.000 1.232 831 L HN 0.738 nan 8.230 nan 0.000 0.413 832 N N 4.545 123.288 118.700 0.070 0.000 2.725 832 N HA -0.263 4.479 4.740 0.003 0.000 0.251 832 N C 0.020 175.572 175.510 0.071 0.000 1.031 832 N CA 0.733 53.810 53.050 0.045 0.000 0.720 832 N CB -1.023 37.484 38.487 0.033 0.000 0.930 832 N HN 0.815 nan 8.380 nan 0.000 0.543 833 N N -2.322 116.438 118.700 0.100 0.000 2.815 833 N HA -0.197 4.545 4.740 0.003 0.000 0.247 833 N C -0.931 174.783 175.510 0.340 0.000 1.030 833 N CA 1.422 54.539 53.050 0.111 0.000 0.881 833 N CB -0.437 38.037 38.487 -0.021 0.000 1.134 833 N HN 0.587 nan 8.380 nan 0.000 0.582 834 K N 0.959 121.550 120.400 0.318 0.000 2.185 834 K HA 0.343 4.665 4.320 0.003 0.000 0.269 834 K C 0.117 176.769 176.600 0.086 0.000 0.987 834 K CA -0.830 55.592 56.287 0.225 0.000 0.865 834 K CB 1.937 34.492 32.500 0.093 0.000 1.090 834 K HN -0.011 nan 8.250 nan 0.000 0.450 835 L N 3.624 124.712 121.223 -0.225 0.000 2.455 835 L HA -0.008 4.334 4.340 0.003 0.000 0.272 835 L C 0.787 177.467 176.870 -0.317 0.000 1.174 835 L CA 0.844 55.259 54.840 -0.709 0.000 0.869 835 L CB 0.392 42.059 42.059 -0.653 0.000 1.130 835 L HN 0.540 nan 8.230 nan 0.000 0.474 836 K N 2.480 122.715 120.400 -0.274 0.000 2.286 836 K HA 0.296 4.618 4.320 0.003 0.000 0.203 836 K C 0.212 176.730 176.600 -0.137 0.000 1.078 836 K CA 1.072 57.290 56.287 -0.116 0.000 0.957 836 K CB 0.333 32.829 32.500 -0.007 0.000 1.018 836 K HN 0.836 nan 8.250 nan 0.000 0.484 837 T N -1.040 113.409 114.554 -0.176 0.000 2.792 837 T HA 0.548 4.900 4.350 0.003 0.000 0.303 837 T C -0.609 173.930 174.700 -0.270 0.000 1.310 837 T CA -0.995 60.939 62.100 -0.276 0.000 1.007 837 T CB 1.652 70.333 68.868 -0.311 0.000 1.335 837 T HN 0.070 nan 8.240 nan 0.000 0.504 838 I N -0.749 119.602 120.570 -0.364 0.000 2.740 838 I HA 0.772 4.944 4.170 0.003 0.000 0.303 838 I C -1.487 174.516 176.117 -0.190 0.000 1.044 838 I CA -0.730 60.443 61.300 -0.211 0.000 1.064 838 I CB 2.204 40.096 38.000 -0.179 0.000 1.249 838 I HN 0.794 nan 8.210 nan 0.000 0.433 839 T N 5.182 119.743 114.554 0.013 0.000 2.833 839 T HA 0.674 5.026 4.350 0.003 0.000 0.297 839 T C -0.045 174.616 174.700 -0.065 0.000 1.015 839 T CA -0.367 61.770 62.100 0.062 0.000 0.963 839 T CB 1.069 70.060 68.868 0.205 0.000 0.955 839 T HN 0.820 nan 8.240 nan 0.000 0.449 840 A N 3.722 126.486 122.820 -0.095 0.000 2.301 840 A HA 0.738 5.060 4.320 0.003 0.000 0.298 840 A C -1.055 176.421 177.584 -0.180 0.000 1.185 840 A CA -0.515 51.454 52.037 -0.113 0.000 0.830 840 A CB 0.231 19.214 19.000 -0.027 0.000 1.112 840 A HN 0.818 nan 8.150 nan 0.000 0.508 841 Y N 0.743 120.962 120.300 -0.135 0.000 2.409 841 Y HA 0.668 5.220 4.550 0.003 0.000 0.339 841 Y C -0.405 175.320 175.900 -0.291 0.000 1.033 841 Y CA -0.299 57.784 58.100 -0.028 0.000 1.094 841 Y CB 1.827 40.292 38.460 0.008 0.000 1.210 841 Y HN 0.616 nan 8.280 nan 0.000 0.456 842 F N 0.008 120.118 119.950 0.268 0.000 2.620 842 F HA 0.685 5.214 4.527 0.003 0.000 0.320 842 F C 0.847 176.754 175.800 0.178 0.000 1.069 842 F CA -0.356 57.774 58.000 0.217 0.000 0.953 842 F CB 1.749 40.918 39.000 0.281 0.000 1.322 842 F HN 0.706 nan 8.300 nan 0.000 0.479 843 G N 1.382 110.384 108.800 0.335 0.000 2.574 843 G HA2 -0.300 3.661 3.960 0.003 0.000 0.286 843 G HA3 -0.300 3.661 3.960 0.003 0.000 0.286 843 G C 0.304 175.303 174.900 0.165 0.000 1.212 843 G CA 0.437 45.668 45.100 0.218 0.000 0.979 843 G HN 0.632 nan 8.290 nan 0.000 0.557 844 D N 0.939 121.432 120.400 0.155 0.000 2.363 844 D HA 0.105 4.747 4.640 0.003 0.000 0.226 844 D C 2.437 178.814 176.300 0.128 0.000 1.020 844 D CA 0.485 54.569 54.000 0.140 0.000 0.892 844 D CB -0.007 40.908 40.800 0.192 0.000 0.900 844 D HN 0.385 nan 8.370 nan 0.000 0.531 845 L N 0.049 121.363 121.223 0.153 0.000 2.341 845 L HA 0.115 4.457 4.340 0.003 0.000 0.214 845 L C 1.076 177.966 176.870 0.033 0.000 1.115 845 L CA 0.086 55.017 54.840 0.151 0.000 0.820 845 L CB -0.089 42.162 42.059 0.320 0.000 0.944 845 L HN -0.088 nan 8.230 nan 0.000 0.452 846 I N 0.872 121.471 120.570 0.049 0.000 2.775 846 I HA -0.076 4.096 4.170 0.003 0.000 0.290 846 I C 0.910 176.986 176.117 -0.069 0.000 1.203 846 I CA 0.005 61.285 61.300 -0.033 0.000 1.433 846 I CB 0.072 38.072 38.000 -0.001 0.000 1.354 846 I HN 0.154 nan 8.210 nan 0.000 0.579 847 R N 6.000 126.432 120.500 -0.112 0.000 2.740 847 R HA 0.085 4.427 4.340 0.003 0.000 0.263 847 R C 0.215 176.494 176.300 -0.035 0.000 0.997 847 R CA 0.148 56.202 56.100 -0.076 0.000 1.108 847 R CB 0.197 30.459 30.300 -0.063 0.000 0.969 847 R HN 0.649 nan 8.270 nan 0.000 0.431 848 R N 0.000 120.486 120.500 -0.024 0.000 2.786 848 R HA 0.000 4.342 4.340 0.003 0.000 0.208 848 R CA 0.000 56.091 56.100 -0.014 0.000 0.921 848 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 848 R HN 0.000 nan 8.270 nan 0.000 0.535