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 2rfd_1_A DATA FIRST_RESID 679 DATA SEQUENCE LLRILKETEF KKIKVLGSGA FGTVYKGLWI PEGEKVKIPV AIKELREXXX DATA SEQUENCE PKANKEILDE AYVMASVDNP HVCRLLGICL TSTVQLITQL MPFGCLLDYV DATA SEQUENCE REHKDNIGSQ YLLNWCVQIA EGMNYLEDRR LVHRDLAARN VLVKTPQHVK DATA SEQUENCE ITDFGLAKLL GXXXXXXXXX XXKVPIKWMA LESILHRIYT HQSDVWSYGV DATA SEQUENCE TVWELMTFGS KPYDGIPASE ISSILEKGER LPQPPICTID VYMIMVKCWM DATA SEQUENCE IDADSRPKFR ELIIEFSKMA RDPQRYLVIQ GDERMHLPXX XXXXXXXXXX DATA SEQUENCE XXEDMDDVVD ADEYLI 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 679 L HA 0.000 nan 4.340 nan 0.000 0.249 679 L C 0.000 176.858 176.870 -0.020 0.000 1.165 679 L CA 0.000 54.851 54.840 0.018 0.000 0.813 679 L CB 0.000 42.079 42.059 0.033 0.000 0.961 680 L N 2.185 123.354 121.223 -0.090 0.000 2.281 680 L HA 0.562 4.902 4.340 -0.000 0.000 0.285 680 L C 0.038 176.823 176.870 -0.142 0.000 1.074 680 L CA 0.105 54.832 54.840 -0.189 0.000 0.817 680 L CB 0.367 42.151 42.059 -0.460 0.000 1.168 680 L HN 0.007 nan 8.230 nan 0.000 0.434 681 R N 6.149 126.589 120.500 -0.100 0.000 2.254 681 R HA 0.436 4.776 4.340 -0.000 0.000 0.318 681 R C -0.643 175.577 176.300 -0.134 0.000 1.031 681 R CA -0.735 55.338 56.100 -0.044 0.000 0.905 681 R CB 0.966 31.324 30.300 0.097 0.000 1.050 681 R HN 0.555 nan 8.270 nan 0.000 0.456 682 I N 5.568 126.097 120.570 -0.069 0.000 2.337 682 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 682 I C 0.597 176.686 176.117 -0.047 0.000 1.046 682 I CA -0.277 60.978 61.300 -0.075 0.000 1.324 682 I CB 0.183 38.168 38.000 -0.024 0.000 1.409 682 I HN 0.284 nan 8.210 nan 0.000 0.494 683 L N 6.350 127.511 121.223 -0.103 0.000 2.344 683 L HA 0.476 4.816 4.340 -0.000 0.000 0.272 683 L C 0.459 177.392 176.870 0.105 0.000 1.035 683 L CA -0.924 53.899 54.840 -0.029 0.000 0.807 683 L CB 1.456 43.384 42.059 -0.219 0.000 1.237 683 L HN 0.499 nan 8.230 nan 0.000 0.442 684 K N 0.786 121.279 120.400 0.155 0.000 2.098 684 K HA 0.150 4.470 4.320 -0.000 0.000 0.258 684 K C 0.440 177.102 176.600 0.104 0.000 0.973 684 K CA -0.527 55.823 56.287 0.105 0.000 0.898 684 K CB 1.737 34.275 32.500 0.063 0.000 1.057 684 K HN 0.500 nan 8.250 nan 0.000 0.447 685 E N 0.804 120.980 120.200 -0.041 0.000 2.463 685 E HA -0.172 4.178 4.350 -0.000 0.000 0.201 685 E C 1.309 177.597 176.600 -0.519 0.000 1.045 685 E CA 1.411 57.601 56.400 -0.351 0.000 0.872 685 E CB 0.224 29.783 29.700 -0.236 0.000 0.797 685 E HN 0.719 nan 8.360 nan 0.000 0.538 686 T N -2.529 111.886 114.554 -0.233 0.000 2.976 686 T HA 0.004 4.354 4.350 -0.000 0.000 0.257 686 T C 1.387 176.032 174.700 -0.092 0.000 1.051 686 T CA 0.376 62.375 62.100 -0.168 0.000 1.141 686 T CB -0.089 68.740 68.868 -0.065 0.000 0.881 686 T HN 0.113 nan 8.240 nan 0.000 0.461 687 E N 0.998 121.235 120.200 0.062 0.000 2.533 687 E HA 0.138 4.488 4.350 -0.000 0.000 0.203 687 E C -0.338 176.521 176.600 0.431 0.000 1.101 687 E CA 0.195 56.756 56.400 0.269 0.000 0.894 687 E CB -0.371 29.542 29.700 0.354 0.000 0.843 687 E HN 0.810 nan 8.360 nan 0.000 0.552 688 F N -3.050 116.914 119.950 0.024 0.000 2.713 688 F HA 0.663 5.190 4.527 -0.000 0.000 0.311 688 F C -0.926 174.861 175.800 -0.023 0.000 1.141 688 F CA -1.454 56.555 58.000 0.015 0.000 0.939 688 F CB 0.907 39.876 39.000 -0.052 0.000 1.325 688 F HN -0.397 nan 8.300 nan 0.000 0.453 689 K N 1.458 121.924 120.400 0.110 0.000 2.615 689 K HA 0.552 4.872 4.320 -0.000 0.000 0.249 689 K C -1.337 175.283 176.600 0.032 0.000 0.977 689 K CA -1.126 55.147 56.287 -0.024 0.000 0.833 689 K CB 1.291 33.772 32.500 -0.031 0.000 1.208 689 K HN 0.785 nan 8.250 nan 0.000 0.443 690 K N 2.877 123.252 120.400 -0.042 0.000 2.378 690 K HA 0.298 4.618 4.320 -0.000 0.000 0.288 690 K C 0.395 176.991 176.600 -0.005 0.000 1.057 690 K CA -0.170 56.085 56.287 -0.054 0.000 0.971 690 K CB 0.494 32.769 32.500 -0.376 0.000 0.975 690 K HN 0.611 nan 8.250 nan 0.000 0.475 691 I N 1.657 122.262 120.570 0.059 0.000 2.385 691 I HA -0.080 4.090 4.170 -0.000 0.000 0.244 691 I C 1.024 177.190 176.117 0.082 0.000 1.089 691 I CA 0.825 62.158 61.300 0.054 0.000 1.410 691 I CB 0.206 38.234 38.000 0.047 0.000 1.117 691 I HN 0.526 nan 8.210 nan 0.000 0.429 692 K N 0.171 120.644 120.400 0.123 0.000 2.378 692 K HA 0.526 4.846 4.320 -0.000 0.000 0.244 692 K C -1.261 175.456 176.600 0.195 0.000 1.039 692 K CA -0.568 55.793 56.287 0.123 0.000 0.863 692 K CB 2.557 35.095 32.500 0.064 0.000 1.326 692 K HN -0.269 nan 8.250 nan 0.000 0.460 693 V N 4.529 124.502 119.914 0.098 0.000 2.257 693 V HA 0.175 4.295 4.120 -0.000 0.000 0.269 693 V C 1.012 177.052 176.094 -0.091 0.000 1.040 693 V CA -0.454 61.814 62.300 -0.052 0.000 0.813 693 V CB 0.612 32.390 31.823 -0.075 0.000 1.065 693 V HN 0.751 nan 8.190 nan 0.000 0.457 694 L N 3.068 124.238 121.223 -0.088 0.000 2.447 694 L HA 0.208 4.548 4.340 -0.000 0.000 0.225 694 L C 1.204 178.021 176.870 -0.088 0.000 1.148 694 L CA 1.213 56.014 54.840 -0.065 0.000 0.808 694 L CB -0.541 41.491 42.059 -0.045 0.000 0.928 694 L HN 0.853 nan 8.230 nan 0.000 0.448 695 G N -0.748 107.962 108.800 -0.149 0.000 2.334 695 G HA2 0.101 4.061 3.960 -0.000 0.000 0.566 695 G HA3 0.101 4.061 3.960 -0.000 0.000 0.566 695 G C -0.994 173.803 174.900 -0.172 0.000 1.413 695 G CA -0.342 44.679 45.100 -0.131 0.000 0.993 695 G HN 0.084 nan 8.290 nan 0.000 0.642 696 S N -0.117 115.503 115.700 -0.134 0.000 2.502 696 S HA 0.894 5.364 4.470 -0.000 0.000 0.304 696 S C 0.675 175.227 174.600 -0.081 0.000 1.097 696 S CA 0.471 58.595 58.200 -0.126 0.000 1.045 696 S CB 1.936 65.064 63.200 -0.119 0.000 1.019 696 S HN 2.067 nan 8.310 nan 0.000 0.481 697 G N 1.638 110.394 108.800 -0.074 0.000 3.271 697 G HA2 0.643 4.602 3.960 -0.000 0.000 0.174 697 G HA3 0.643 4.602 3.960 -0.000 0.000 0.174 697 G C 1.023 175.892 174.900 -0.052 0.000 1.385 697 G CA -0.275 44.788 45.100 -0.061 0.000 0.979 697 G HN 1.076 nan 8.290 nan 0.000 0.610 698 A N -0.679 122.109 122.820 -0.053 0.000 2.106 698 A HA 0.286 4.606 4.320 -0.000 0.000 0.207 698 A C 1.353 178.916 177.584 -0.036 0.000 1.226 698 A CA 2.446 54.456 52.037 -0.044 0.000 0.783 698 A CB -1.407 17.564 19.000 -0.050 0.000 0.826 698 A HN 1.658 nan 8.150 nan 0.000 0.507 699 F N -0.723 119.204 119.950 -0.038 0.000 2.332 699 F HA 0.566 5.093 4.527 -0.000 0.000 0.368 699 F C 0.929 176.712 175.800 -0.029 0.000 1.110 699 F CA -0.151 57.830 58.000 -0.030 0.000 1.087 699 F CB -0.141 38.840 39.000 -0.032 0.000 1.235 699 F HN 1.766 nan 8.300 nan 0.000 0.470 700 G N 1.529 110.315 108.800 -0.022 0.000 2.498 700 G HA2 0.421 4.381 3.960 -0.000 0.000 0.651 700 G HA3 0.421 4.381 3.960 -0.000 0.000 0.651 700 G C -0.706 174.167 174.900 -0.045 0.000 1.284 700 G CA -0.268 44.825 45.100 -0.012 0.000 0.950 700 G HN 1.544 nan 8.290 nan 0.000 0.511 701 T N -0.762 113.756 114.554 -0.061 0.000 2.906 701 T HA 0.682 5.032 4.350 -0.000 0.000 0.295 701 T C -0.314 174.216 174.700 -0.282 0.000 1.075 701 T CA -0.278 61.690 62.100 -0.220 0.000 1.005 701 T CB 2.062 70.712 68.868 -0.363 0.000 1.136 701 T HN 1.249 nan 8.240 nan 0.000 0.498 702 V N 2.371 122.067 119.914 -0.365 0.000 2.417 702 V HA 0.529 4.649 4.120 -0.000 0.000 0.291 702 V C -1.363 174.535 176.094 -0.328 0.000 1.024 702 V CA -0.903 61.261 62.300 -0.226 0.000 0.861 702 V CB 0.420 32.173 31.823 -0.117 0.000 0.985 702 V HN 0.781 nan 8.190 nan 0.000 0.436 703 Y N 2.068 122.369 120.300 0.001 0.000 2.468 703 Y HA 0.512 5.062 4.550 -0.000 0.000 0.342 703 Y C 0.309 176.215 175.900 0.010 0.000 1.021 703 Y CA -1.135 56.971 58.100 0.011 0.000 1.079 703 Y CB 1.650 40.127 38.460 0.028 0.000 1.226 703 Y HN 0.518 nan 8.280 nan 0.000 0.460 704 K N 2.029 122.529 120.400 0.167 0.000 2.267 704 K HA 0.589 4.909 4.320 -0.000 0.000 0.282 704 K C -0.153 176.516 176.600 0.115 0.000 1.078 704 K CA -0.065 56.282 56.287 0.099 0.000 0.903 704 K CB 0.042 32.575 32.500 0.055 0.000 1.111 704 K HN 0.970 nan 8.250 nan 0.000 0.475 705 G N 3.342 112.207 108.800 0.109 0.000 3.217 705 G HA2 0.630 4.590 3.960 -0.000 0.000 0.213 705 G HA3 0.630 4.590 3.960 -0.000 0.000 0.213 705 G C -1.309 173.654 174.900 0.104 0.000 1.294 705 G CA -0.812 44.354 45.100 0.111 0.000 0.987 705 G HN 0.514 nan 8.290 nan 0.000 0.584 706 L N -0.553 120.752 121.223 0.136 0.000 2.505 706 L HA 0.316 4.656 4.340 -0.000 0.000 0.266 706 L C -1.645 175.373 176.870 0.248 0.000 0.954 706 L CA -0.722 54.205 54.840 0.144 0.000 0.852 706 L CB 2.853 44.963 42.059 0.084 0.000 1.282 706 L HN 0.598 nan 8.230 nan 0.000 0.403 707 W N 6.317 127.626 121.300 0.015 0.000 2.342 707 W HA 0.490 5.150 4.660 -0.000 0.000 0.310 707 W C -0.832 175.664 176.519 -0.039 0.000 1.128 707 W CA -1.265 56.092 57.345 0.020 0.000 1.322 707 W CB 0.615 30.062 29.460 -0.022 0.000 1.251 707 W HN 0.273 nan 8.180 nan 0.000 0.439 708 I N 9.851 130.650 120.570 0.381 0.000 2.417 708 I HA 0.161 4.331 4.170 -0.000 0.000 0.283 708 I C -1.876 174.296 176.117 0.092 0.000 1.121 708 I CA -1.869 59.486 61.300 0.092 0.000 1.211 708 I CB 0.277 38.326 38.000 0.081 0.000 1.492 708 I HN 0.107 nan 8.210 nan 0.000 0.522 709 P HA -0.024 nan 4.420 nan 0.000 0.247 709 P C 0.506 177.821 177.300 0.025 0.000 1.147 709 P CA 0.472 63.555 63.100 -0.028 0.000 0.964 709 P CB -0.102 31.378 31.700 -0.366 0.000 0.944 710 E N 2.892 123.155 120.200 0.105 0.000 2.900 710 E HA 0.221 4.571 4.350 -0.000 0.000 0.259 710 E C 1.474 178.100 176.600 0.042 0.000 0.918 710 E CA 0.577 57.016 56.400 0.065 0.000 0.960 710 E CB -1.165 28.583 29.700 0.080 0.000 0.908 710 E HN 0.849 nan 8.360 nan 0.000 0.511 711 G N 1.895 110.706 108.800 0.018 0.000 2.159 711 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.227 711 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.227 711 G C 0.036 174.934 174.900 -0.004 0.000 0.986 711 G CA 0.273 45.381 45.100 0.013 0.000 0.651 711 G HN 0.874 nan 8.290 nan 0.000 0.523 712 E N -0.415 119.768 120.200 -0.030 0.000 2.291 712 E HA 0.310 4.660 4.350 -0.000 0.000 0.276 712 E C 0.880 177.429 176.600 -0.085 0.000 0.896 712 E CA -0.437 55.929 56.400 -0.057 0.000 0.774 712 E CB 1.160 30.814 29.700 -0.077 0.000 1.227 712 E HN 0.316 nan 8.360 nan 0.000 0.413 713 K N 0.286 120.646 120.400 -0.067 0.000 2.360 713 K HA -0.057 4.263 4.320 -0.000 0.000 0.201 713 K C 0.620 177.162 176.600 -0.097 0.000 1.046 713 K CA 0.560 56.808 56.287 -0.066 0.000 0.940 713 K CB -0.447 32.025 32.500 -0.047 0.000 0.748 713 K HN 0.129 nan 8.250 nan 0.000 0.465 714 V N 1.708 121.535 119.914 -0.145 0.000 2.763 714 V HA 0.234 4.354 4.120 -0.000 0.000 0.306 714 V C 0.460 176.409 176.094 -0.241 0.000 1.059 714 V CA 0.653 62.831 62.300 -0.203 0.000 1.138 714 V CB 0.553 32.198 31.823 -0.297 0.000 0.940 714 V HN 0.488 nan 8.190 nan 0.000 0.489 715 K N 4.330 124.613 120.400 -0.195 0.000 2.579 715 K HA 0.719 5.039 4.320 -0.000 0.000 0.250 715 K C -1.107 175.405 176.600 -0.147 0.000 0.952 715 K CA -0.569 55.627 56.287 -0.152 0.000 0.857 715 K CB 1.220 33.678 32.500 -0.070 0.000 1.123 715 K HN 0.586 nan 8.250 nan 0.000 0.433 716 I N 4.159 124.624 120.570 -0.176 0.000 2.304 716 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 716 I C -2.307 173.836 176.117 0.043 0.000 1.018 716 I CA -2.073 59.171 61.300 -0.094 0.000 1.260 716 I CB 1.887 39.791 38.000 -0.161 0.000 1.390 716 I HN 0.413 nan 8.210 nan 0.000 0.475 717 P HA 0.172 nan 4.420 nan 0.000 0.271 717 P C -0.729 176.620 177.300 0.083 0.000 1.220 717 P CA -0.041 63.090 63.100 0.052 0.000 0.768 717 P CB 0.796 32.509 31.700 0.021 0.000 0.848 718 V N 0.189 120.157 119.914 0.091 0.000 3.112 718 V HA 0.959 5.079 4.120 -0.000 0.000 0.310 718 V C -1.521 174.603 176.094 0.052 0.000 1.364 718 V CA -1.543 60.806 62.300 0.082 0.000 1.058 718 V CB 1.770 33.656 31.823 0.103 0.000 1.079 718 V HN 0.446 nan 8.190 nan 0.000 0.463 719 A N 1.532 124.368 122.820 0.027 0.000 2.332 719 A HA 0.876 5.196 4.320 -0.000 0.000 0.300 719 A C -0.722 176.868 177.584 0.010 0.000 1.153 719 A CA -0.562 51.492 52.037 0.029 0.000 0.764 719 A CB 0.489 19.496 19.000 0.012 0.000 1.174 719 A HN 0.908 nan 8.150 nan 0.000 0.467 720 I N 1.648 122.255 120.570 0.061 0.000 2.385 720 I HA 0.423 4.593 4.170 -0.000 0.000 0.294 720 I C 0.279 176.481 176.117 0.140 0.000 0.988 720 I CA -0.392 60.935 61.300 0.046 0.000 1.265 720 I CB 1.694 39.741 38.000 0.079 0.000 1.388 720 I HN 0.633 nan 8.210 nan 0.000 0.480 721 K N 5.664 126.099 120.400 0.059 0.000 2.463 721 K HA 0.372 4.692 4.320 -0.000 0.000 0.255 721 K C -1.042 175.603 176.600 0.074 0.000 0.942 721 K CA -0.536 55.793 56.287 0.070 0.000 0.814 721 K CB 1.503 34.000 32.500 -0.004 0.000 1.122 721 K HN 0.604 nan 8.250 nan 0.000 0.425 722 E N 5.362 125.650 120.200 0.147 0.000 2.113 722 E HA 0.222 4.572 4.350 -0.000 0.000 0.273 722 E C -0.872 175.766 176.600 0.064 0.000 0.924 722 E CA -0.636 55.835 56.400 0.117 0.000 0.764 722 E CB 0.838 30.655 29.700 0.194 0.000 1.104 722 E HN 0.524 nan 8.360 nan 0.000 0.406 723 L N 3.392 124.629 121.223 0.023 0.000 2.319 723 L HA 0.370 4.710 4.340 -0.000 0.000 0.280 723 L C 0.948 177.822 176.870 0.006 0.000 1.099 723 L CA -0.388 54.453 54.840 0.001 0.000 0.828 723 L CB 0.662 42.709 42.059 -0.020 0.000 1.150 723 L HN 0.533 nan 8.230 nan 0.000 0.442 724 R N 2.595 123.097 120.500 0.003 0.000 2.421 724 R HA 0.447 4.787 4.340 -0.000 0.000 0.305 724 R C 0.589 176.887 176.300 -0.004 0.000 1.039 724 R CA 0.387 56.489 56.100 0.004 0.000 1.003 724 R CB -0.981 29.319 30.300 0.001 0.000 0.959 724 R HN 0.792 nan 8.270 nan 0.000 0.427 730 K N 0.806 121.201 120.400 -0.009 0.000 2.362 730 K HA 0.886 5.206 4.320 -0.000 0.000 0.245 730 K C 0.345 176.942 176.600 -0.006 0.000 1.040 730 K CA 0.186 56.468 56.287 -0.008 0.000 0.961 730 K CB 0.439 32.932 32.500 -0.012 0.000 1.252 730 K HN 0.382 nan 8.250 nan 0.000 0.503 731 A N -0.196 122.622 122.820 -0.003 0.000 2.282 731 A HA 0.496 4.816 4.320 -0.000 0.000 0.324 731 A C 0.675 178.260 177.584 0.002 0.000 1.119 731 A CA -0.442 51.595 52.037 -0.000 0.000 0.880 731 A CB 0.785 19.785 19.000 0.001 0.000 1.294 731 A HN 0.730 nan 8.150 nan 0.000 0.493 732 N N 0.063 118.766 118.700 0.005 0.000 2.300 732 N HA -0.107 4.633 4.740 -0.000 0.000 0.179 732 N C 1.722 177.244 175.510 0.020 0.000 1.016 732 N CA 1.440 54.495 53.050 0.009 0.000 0.876 732 N CB -0.130 38.362 38.487 0.008 0.000 0.979 732 N HN 0.760 nan 8.380 nan 0.000 0.432 733 K N 1.613 122.024 120.400 0.019 0.000 2.283 733 K HA -0.090 4.230 4.320 -0.000 0.000 0.202 733 K C 1.780 178.398 176.600 0.031 0.000 1.048 733 K CA 1.200 57.502 56.287 0.027 0.000 0.948 733 K CB -0.427 32.082 32.500 0.015 0.000 0.742 733 K HN 0.455 nan 8.250 nan 0.000 0.458 734 E N -0.184 120.029 120.200 0.022 0.000 2.045 734 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 734 E C 1.901 178.520 176.600 0.031 0.000 0.968 734 E CA 0.490 56.901 56.400 0.019 0.000 0.813 734 E CB 0.049 29.753 29.700 0.006 0.000 0.780 734 E HN 0.276 nan 8.360 nan 0.000 0.455 735 I N 1.608 122.187 120.570 0.016 0.000 2.161 735 I HA -0.335 3.835 4.170 -0.000 0.000 0.246 735 I C 2.621 178.759 176.117 0.035 0.000 1.048 735 I CA 1.150 62.453 61.300 0.006 0.000 1.314 735 I CB -1.313 36.682 38.000 -0.008 0.000 1.014 735 I HN 0.304 nan 8.210 nan 0.000 0.418 736 L N 1.088 122.356 121.223 0.075 0.000 1.971 736 L HA -0.263 4.077 4.340 -0.000 0.000 0.215 736 L C 2.127 179.212 176.870 0.358 0.000 1.072 736 L CA 2.108 57.049 54.840 0.169 0.000 0.758 736 L CB -0.886 41.318 42.059 0.242 0.000 0.889 736 L HN 0.207 nan 8.230 nan 0.000 0.433 737 D N -0.897 119.653 120.400 0.249 0.000 2.265 737 D HA -0.161 4.479 4.640 -0.000 0.000 0.208 737 D C 2.123 178.523 176.300 0.166 0.000 0.977 737 D CA 0.845 54.955 54.000 0.185 0.000 0.871 737 D CB 0.063 40.882 40.800 0.032 0.000 0.925 737 D HN 0.513 nan 8.370 nan 0.000 0.485 738 E N 0.181 120.444 120.200 0.105 0.000 2.060 738 E HA -0.003 4.347 4.350 -0.000 0.000 0.189 738 E C 2.169 178.799 176.600 0.048 0.000 0.974 738 E CA 0.691 57.117 56.400 0.042 0.000 0.808 738 E CB -0.142 29.542 29.700 -0.026 0.000 0.768 738 E HN 0.187 nan 8.360 nan 0.000 0.453 739 A N 1.241 124.075 122.820 0.024 0.000 1.883 739 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 739 A C 2.007 179.590 177.584 -0.002 0.000 1.186 739 A CA 1.464 53.479 52.037 -0.037 0.000 0.624 739 A CB -1.197 17.732 19.000 -0.118 0.000 0.822 739 A HN 0.258 nan 8.150 nan 0.000 0.444 740 Y N -0.233 120.069 120.300 0.004 0.000 2.219 740 Y HA -0.236 4.314 4.550 -0.000 0.000 0.283 740 Y C 2.376 178.302 175.900 0.043 0.000 1.191 740 Y CA 1.792 59.904 58.100 0.019 0.000 1.199 740 Y CB -0.248 38.221 38.460 0.015 0.000 0.972 740 Y HN 0.150 nan 8.280 nan 0.000 0.527 741 V N -1.110 118.926 119.914 0.203 0.000 3.174 741 V HA -0.185 3.935 4.120 -0.000 0.000 0.254 741 V C 1.752 177.992 176.094 0.244 0.000 1.120 741 V CA 1.131 63.547 62.300 0.193 0.000 1.114 741 V CB -0.309 31.622 31.823 0.179 0.000 0.756 741 V HN 0.406 nan 8.190 nan 0.000 0.467 742 M N 0.443 120.161 119.600 0.196 0.000 2.388 742 M HA 0.169 4.649 4.480 -0.000 0.000 0.265 742 M C 1.612 178.014 176.300 0.170 0.000 1.088 742 M CA 1.193 56.652 55.300 0.266 0.000 1.134 742 M CB -0.128 32.525 32.600 0.087 0.000 1.384 742 M HN 0.263 nan 8.290 nan 0.000 0.447 743 A N 0.135 123.007 122.820 0.088 0.000 2.988 743 A HA 0.293 4.613 4.320 -0.000 0.000 0.288 743 A C 1.279 178.904 177.584 0.068 0.000 1.385 743 A CA 0.126 52.189 52.037 0.044 0.000 1.001 743 A CB -0.566 18.418 19.000 -0.027 0.000 1.071 743 A HN 0.453 nan 8.150 nan 0.000 0.608 744 S N -1.495 114.270 115.700 0.107 0.000 2.651 744 S HA 0.072 4.542 4.470 -0.000 0.000 0.259 744 S C 0.394 175.072 174.600 0.130 0.000 1.073 744 S CA 0.636 58.902 58.200 0.110 0.000 1.090 744 S CB -0.747 62.528 63.200 0.124 0.000 1.042 744 S HN 0.929 nan 8.310 nan 0.000 0.581 745 V N 2.111 122.109 119.914 0.139 0.000 2.359 745 V HA 0.432 4.552 4.120 -0.000 0.000 0.248 745 V C -0.480 175.622 176.094 0.013 0.000 1.091 745 V CA -0.246 62.175 62.300 0.201 0.000 1.103 745 V CB -0.558 31.337 31.823 0.121 0.000 1.176 745 V HN 0.261 nan 8.190 nan 0.000 0.488 746 D N 5.277 125.663 120.400 -0.024 0.000 2.428 746 D HA 0.348 4.988 4.640 -0.000 0.000 0.221 746 D C -0.411 175.557 176.300 -0.553 0.000 1.123 746 D CA 0.204 54.091 54.000 -0.187 0.000 0.869 746 D CB 0.309 41.078 40.800 -0.052 0.000 1.032 746 D HN 0.847 nan 8.370 nan 0.000 0.506 747 N N 4.064 122.451 118.700 -0.521 0.000 2.710 747 N HA 0.090 4.830 4.740 -0.000 0.000 0.257 747 N C -2.429 172.881 175.510 -0.334 0.000 1.140 747 N CA -1.104 51.602 53.050 -0.574 0.000 0.953 747 N CB 2.245 40.111 38.487 -1.035 0.000 1.664 747 N HN 0.028 nan 8.380 nan 0.000 0.497 748 P HA -0.075 nan 4.420 nan 0.000 0.221 748 P C 0.259 177.309 177.300 -0.416 0.000 1.145 748 P CA 1.320 64.197 63.100 -0.373 0.000 0.795 748 P CB 0.184 31.553 31.700 -0.552 0.000 0.775 749 H N -1.614 117.453 119.070 -0.006 0.000 2.755 749 H HA 0.283 4.839 4.556 -0.000 0.000 0.273 749 H C 0.108 175.440 175.328 0.007 0.000 1.055 749 H CA -0.079 55.998 56.048 0.048 0.000 1.191 749 H CB 0.992 30.765 29.762 0.019 0.000 1.536 749 H HN -0.031 nan 8.280 nan 0.000 0.529 750 V N 1.691 121.611 119.914 0.010 0.000 2.350 750 V HA 0.072 4.192 4.120 -0.000 0.000 0.285 750 V C 0.480 176.572 176.094 -0.004 0.000 1.014 750 V CA -0.820 61.487 62.300 0.012 0.000 0.831 750 V CB 1.586 33.385 31.823 -0.039 0.000 1.000 750 V HN 0.324 nan 8.190 nan 0.000 0.433 751 C N 6.688 126.009 119.300 0.036 0.000 2.633 751 C HA 0.296 4.756 4.460 -0.000 0.000 0.415 751 C C 0.965 175.975 174.990 0.034 0.000 1.393 751 C CA -0.120 58.911 59.018 0.022 0.000 1.700 751 C CB -0.573 27.183 27.740 0.028 0.000 2.541 751 C HN 0.988 nan 8.230 nan 0.000 0.603 752 R N 4.196 124.705 120.500 0.015 0.000 2.457 752 R HA 0.604 4.944 4.340 -0.000 0.000 0.284 752 R C -0.621 175.693 176.300 0.024 0.000 1.024 752 R CA -0.751 55.366 56.100 0.027 0.000 1.025 752 R CB 0.674 30.979 30.300 0.008 0.000 1.063 752 R HN 0.716 nan 8.270 nan 0.000 0.493 753 L N 4.871 126.110 121.223 0.026 0.000 2.367 753 L HA 0.184 4.524 4.340 -0.000 0.000 0.275 753 L C 0.024 176.879 176.870 -0.025 0.000 1.129 753 L CA 0.368 55.199 54.840 -0.015 0.000 0.839 753 L CB 1.074 43.116 42.059 -0.028 0.000 1.133 753 L HN 0.842 nan 8.230 nan 0.000 0.453 754 L N 3.977 125.172 121.223 -0.047 0.000 2.362 754 L HA 0.492 4.832 4.340 -0.000 0.000 0.204 754 L C 1.001 177.801 176.870 -0.117 0.000 1.060 754 L CA 0.403 55.236 54.840 -0.011 0.000 0.827 754 L CB -0.370 41.741 42.059 0.087 0.000 1.027 754 L HN 0.767 nan 8.230 nan 0.000 0.474 755 G N -0.405 108.237 108.800 -0.265 0.000 2.660 755 G HA2 0.596 4.556 3.960 -0.000 0.000 0.290 755 G HA3 0.596 4.556 3.960 -0.000 0.000 0.290 755 G C -2.047 172.635 174.900 -0.363 0.000 1.432 755 G CA -0.299 44.574 45.100 -0.377 0.000 0.807 755 G HN -0.091 nan 8.290 nan 0.000 0.485 756 I N -0.967 119.402 120.570 -0.334 0.000 2.769 756 I HA 0.658 4.828 4.170 -0.000 0.000 0.298 756 I C -1.290 174.686 176.117 -0.235 0.000 1.128 756 I CA -1.014 60.126 61.300 -0.268 0.000 1.031 756 I CB 2.223 40.107 38.000 -0.195 0.000 1.235 756 I HN 0.687 nan 8.210 nan 0.000 0.423 757 C N 8.260 127.454 119.300 -0.177 0.000 2.386 757 C HA 0.521 4.981 4.460 -0.000 0.000 0.318 757 C C -0.682 174.305 174.990 -0.005 0.000 1.128 757 C CA -0.627 58.360 59.018 -0.052 0.000 1.438 757 C CB -0.430 27.356 27.740 0.077 0.000 1.987 757 C HN 0.641 nan 8.230 nan 0.000 0.426 758 L N 7.237 128.456 121.223 -0.007 0.000 2.259 758 L HA 0.486 4.826 4.340 -0.000 0.000 0.288 758 L C 0.917 177.794 176.870 0.011 0.000 1.051 758 L CA 0.288 55.127 54.840 -0.001 0.000 0.824 758 L CB 0.938 42.993 42.059 -0.007 0.000 1.206 758 L HN 0.908 nan 8.230 nan 0.000 0.429 759 T N -2.607 111.954 114.554 0.013 0.000 2.538 759 T HA 0.123 4.473 4.350 -0.000 0.000 0.216 759 T C 1.181 175.883 174.700 0.004 0.000 0.763 759 T CA 0.233 62.338 62.100 0.008 0.000 1.313 759 T CB 0.466 69.338 68.868 0.008 0.000 1.592 759 T HN 0.342 nan 8.240 nan 0.000 0.466 760 S N 1.102 116.802 115.700 -0.000 0.000 2.474 760 S HA 0.143 4.613 4.470 -0.000 0.000 0.235 760 S C 0.970 175.572 174.600 0.002 0.000 0.997 760 S CA 0.763 58.963 58.200 -0.001 0.000 0.949 760 S CB -1.095 62.102 63.200 -0.005 0.000 0.766 760 S HN 1.123 nan 8.310 nan 0.000 0.517 761 T N -1.361 113.197 114.554 0.007 0.000 2.901 761 T HA 0.671 5.021 4.350 -0.000 0.000 0.293 761 T C -0.920 173.786 174.700 0.010 0.000 1.084 761 T CA -0.809 61.297 62.100 0.010 0.000 1.008 761 T CB 1.741 70.621 68.868 0.020 0.000 1.170 761 T HN 0.050 nan 8.240 nan 0.000 0.509 762 V N 1.493 121.408 119.914 0.002 0.000 2.370 762 V HA 0.488 4.608 4.120 -0.000 0.000 0.279 762 V C -1.016 175.070 176.094 -0.013 0.000 1.029 762 V CA -0.319 61.973 62.300 -0.013 0.000 0.870 762 V CB 1.041 32.849 31.823 -0.026 0.000 0.984 762 V HN 0.931 nan 8.190 nan 0.000 0.451 763 Q N 6.713 126.496 119.800 -0.027 0.000 2.330 763 Q HA 0.582 4.922 4.340 -0.000 0.000 0.269 763 Q C -1.349 174.560 176.000 -0.151 0.000 1.022 763 Q CA -0.532 55.242 55.803 -0.048 0.000 0.796 763 Q CB 2.662 31.412 28.738 0.019 0.000 1.271 763 Q HN 0.683 nan 8.270 nan 0.000 0.450 764 L N 3.365 124.501 121.223 -0.144 0.000 2.295 764 L HA 0.528 4.868 4.340 -0.000 0.000 0.285 764 L C -0.561 176.168 176.870 -0.236 0.000 1.035 764 L CA -0.968 53.761 54.840 -0.184 0.000 0.806 764 L CB 0.983 42.969 42.059 -0.123 0.000 1.214 764 L HN 0.453 nan 8.230 nan 0.000 0.426 765 I N 2.750 123.129 120.570 -0.319 0.000 2.339 765 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 765 I C 0.349 176.346 176.117 -0.201 0.000 0.994 765 I CA -0.147 60.947 61.300 -0.343 0.000 1.191 765 I CB 1.397 39.032 38.000 -0.608 0.000 1.343 765 I HN 0.629 nan 8.210 nan 0.000 0.458 766 T N 2.291 116.782 114.554 -0.105 0.000 2.901 766 T HA 0.432 4.782 4.350 -0.000 0.000 0.293 766 T C -0.391 174.317 174.700 0.014 0.000 1.084 766 T CA -0.879 61.200 62.100 -0.035 0.000 1.008 766 T CB 2.146 70.996 68.868 -0.029 0.000 1.170 766 T HN 0.552 nan 8.240 nan 0.000 0.509 767 Q N 0.656 120.478 119.800 0.037 0.000 2.361 767 Q HA 0.258 4.598 4.340 -0.000 0.000 0.276 767 Q C -0.709 175.305 176.000 0.022 0.000 1.022 767 Q CA -0.676 55.156 55.803 0.048 0.000 0.898 767 Q CB 0.465 29.227 28.738 0.039 0.000 1.246 767 Q HN 0.664 nan 8.270 nan 0.000 0.410 768 L N 4.886 126.124 121.223 0.026 0.000 2.361 768 L HA 0.178 4.518 4.340 -0.000 0.000 0.278 768 L C -0.819 176.047 176.870 -0.007 0.000 1.113 768 L CA 0.400 55.245 54.840 0.009 0.000 0.849 768 L CB 0.718 42.785 42.059 0.013 0.000 1.155 768 L HN 0.702 nan 8.230 nan 0.000 0.452 769 M N 8.463 128.055 119.600 -0.013 0.000 2.080 769 M HA 0.294 4.774 4.480 -0.000 0.000 0.350 769 M C -1.270 175.016 176.300 -0.023 0.000 1.143 769 M CA -2.375 52.918 55.300 -0.012 0.000 1.064 769 M CB 0.684 33.274 32.600 -0.017 0.000 1.429 769 M HN 0.449 nan 8.290 nan 0.000 0.418 770 P HA -0.167 nan 4.420 nan 0.000 0.217 770 P C 0.869 177.959 177.300 -0.350 0.000 1.148 770 P CA 1.788 64.740 63.100 -0.246 0.000 0.828 770 P CB 0.058 31.527 31.700 -0.386 0.000 0.783 771 F N -0.447 119.484 119.950 -0.032 0.000 2.727 771 F HA 0.371 4.898 4.527 -0.000 0.000 0.302 771 F C 1.790 177.603 175.800 0.021 0.000 1.097 771 F CA 0.801 58.801 58.000 -0.000 0.000 1.330 771 F CB -0.291 38.667 39.000 -0.070 0.000 1.084 771 F HN 0.089 nan 8.300 nan 0.000 0.578 772 G N -0.086 108.781 108.800 0.112 0.000 2.728 772 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.294 772 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.294 772 G C -0.333 174.585 174.900 0.029 0.000 1.342 772 G CA -1.231 43.910 45.100 0.070 0.000 0.866 772 G HN 0.534 nan 8.290 nan 0.000 0.534 773 C N -0.792 118.519 119.300 0.017 0.000 2.632 773 C HA 0.547 5.007 4.460 -0.000 0.000 0.415 773 C C 2.147 177.124 174.990 -0.022 0.000 1.332 773 C CA -0.023 58.982 59.018 -0.021 0.000 1.874 773 C CB 0.196 27.926 27.740 -0.017 0.000 2.596 773 C HN 1.453 nan 8.230 nan 0.000 0.590 774 L N 2.451 123.598 121.223 -0.127 0.000 2.450 774 L HA -0.085 4.255 4.340 -0.000 0.000 0.225 774 L C 1.895 178.741 176.870 -0.039 0.000 1.145 774 L CA 1.462 56.174 54.840 -0.214 0.000 0.801 774 L CB -0.707 41.096 42.059 -0.428 0.000 0.924 774 L HN 0.896 nan 8.230 nan 0.000 0.447 775 L N -0.780 120.451 121.223 0.014 0.000 2.023 775 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 775 L C 1.988 178.929 176.870 0.118 0.000 1.073 775 L CA 1.785 56.671 54.840 0.077 0.000 0.745 775 L CB -1.167 40.931 42.059 0.065 0.000 0.900 775 L HN 0.271 nan 8.230 nan 0.000 0.435 776 D N -1.683 118.782 120.400 0.108 0.000 2.310 776 D HA -0.209 4.431 4.640 -0.000 0.000 0.212 776 D C 1.856 178.265 176.300 0.182 0.000 0.965 776 D CA 0.912 54.984 54.000 0.120 0.000 0.879 776 D CB 0.133 40.990 40.800 0.095 0.000 0.921 776 D HN 0.430 nan 8.370 nan 0.000 0.510 777 Y N 1.466 121.816 120.300 0.084 0.000 2.130 777 Y HA -0.189 4.361 4.550 -0.000 0.000 0.287 777 Y C 2.335 178.395 175.900 0.267 0.000 1.124 777 Y CA 1.299 59.494 58.100 0.158 0.000 1.118 777 Y CB -0.421 38.017 38.460 -0.037 0.000 0.994 777 Y HN -0.114 nan 8.280 nan 0.000 0.497 778 V N -0.331 119.792 119.914 0.349 0.000 3.026 778 V HA -0.167 3.953 4.120 -0.000 0.000 0.265 778 V C 1.918 178.162 176.094 0.249 0.000 1.121 778 V CA 1.550 64.075 62.300 0.375 0.000 1.142 778 V CB -0.615 31.479 31.823 0.453 0.000 0.730 778 V HN 0.328 nan 8.190 nan 0.000 0.503 779 R N 0.934 121.530 120.500 0.160 0.000 2.057 779 R HA 0.068 4.408 4.340 -0.000 0.000 0.224 779 R C 1.997 178.282 176.300 -0.025 0.000 1.136 779 R CA 1.290 57.439 56.100 0.083 0.000 0.968 779 R CB -0.353 29.993 30.300 0.076 0.000 0.863 779 R HN 0.661 nan 8.270 nan 0.000 0.433 780 E N 0.729 120.874 120.200 -0.091 0.000 2.320 780 E HA -0.050 4.300 4.350 -0.000 0.000 0.189 780 E C -0.185 175.979 176.600 -0.728 0.000 1.100 780 E CA 0.087 56.288 56.400 -0.331 0.000 1.009 780 E CB 0.152 29.645 29.700 -0.344 0.000 1.145 780 E HN 0.381 nan 8.360 nan 0.000 0.454 781 H N -2.547 116.416 119.070 -0.177 0.000 3.664 781 H HA 0.066 4.622 4.556 -0.000 0.000 0.265 781 H C 1.717 176.925 175.328 -0.199 0.000 1.147 781 H CA 0.614 56.541 56.048 -0.201 0.000 1.142 781 H CB 0.351 29.920 29.762 -0.322 0.000 1.870 781 H HN 0.132 nan 8.280 nan 0.000 0.820 782 K N 1.855 122.152 120.400 -0.172 0.000 2.031 782 K HA -0.229 4.091 4.320 -0.000 0.000 0.228 782 K C 0.740 176.959 176.600 -0.634 0.000 1.050 782 K CA 2.388 58.372 56.287 -0.505 0.000 0.980 782 K CB -1.468 30.803 32.500 -0.381 0.000 0.738 782 K HN 0.471 nan 8.250 nan 0.000 0.451 783 D N -0.802 119.388 120.400 -0.350 0.000 2.494 783 D HA 0.403 5.043 4.640 -0.000 0.000 0.217 783 D C 0.166 176.395 176.300 -0.119 0.000 1.153 783 D CA -0.396 53.459 54.000 -0.242 0.000 0.954 783 D CB 0.865 41.568 40.800 -0.163 0.000 1.034 783 D HN 0.426 nan 8.370 nan 0.000 0.518 784 N N 0.970 119.623 118.700 -0.079 0.000 2.387 784 N HA -0.047 4.693 4.740 -0.000 0.000 0.292 784 N C -1.038 174.521 175.510 0.082 0.000 1.490 784 N CA -0.121 52.941 53.050 0.020 0.000 2.535 784 N CB 0.188 38.708 38.487 0.055 0.000 1.631 784 N HN 0.327 nan 8.380 nan 0.000 1.037 785 I N 1.513 122.134 120.570 0.085 0.000 2.336 785 I HA 0.522 4.692 4.170 -0.000 0.000 0.292 785 I C 1.133 177.370 176.117 0.201 0.000 0.991 785 I CA -0.567 60.852 61.300 0.198 0.000 1.227 785 I CB 1.684 39.881 38.000 0.328 0.000 1.366 785 I HN -0.062 nan 8.210 nan 0.000 0.466 786 G N 3.195 112.093 108.800 0.164 0.000 2.753 786 G HA2 0.348 4.308 3.960 -0.000 0.000 0.285 786 G HA3 0.348 4.308 3.960 -0.000 0.000 0.285 786 G C 0.523 175.446 174.900 0.038 0.000 1.344 786 G CA -0.304 44.852 45.100 0.094 0.000 1.050 786 G HN 0.533 nan 8.290 nan 0.000 0.532 787 S N -0.610 115.094 115.700 0.007 0.000 2.380 787 S HA -0.204 4.266 4.470 -0.000 0.000 0.217 787 S C 2.283 176.838 174.600 -0.075 0.000 1.036 787 S CA 1.872 60.065 58.200 -0.012 0.000 1.050 787 S CB -0.573 62.629 63.200 0.002 0.000 1.016 787 S HN 0.620 nan 8.310 nan 0.000 0.419 788 Q N 0.288 120.013 119.800 -0.126 0.000 2.124 788 Q HA -0.232 4.108 4.340 -0.000 0.000 0.215 788 Q C 1.797 177.639 176.000 -0.262 0.000 1.015 788 Q CA 2.145 57.827 55.803 -0.202 0.000 0.890 788 Q CB -0.784 27.774 28.738 -0.300 0.000 0.966 788 Q HN 0.608 nan 8.270 nan 0.000 0.412 789 Y N -0.158 119.952 120.300 -0.317 0.000 2.070 789 Y HA -0.197 4.353 4.550 -0.000 0.000 0.279 789 Y C 2.267 177.566 175.900 -1.002 0.000 1.134 789 Y CA 1.411 59.109 58.100 -0.670 0.000 1.113 789 Y CB -0.909 37.121 38.460 -0.716 0.000 0.981 789 Y HN 0.116 nan 8.280 nan 0.000 0.487 790 L N -0.606 120.269 121.223 -0.580 0.000 1.991 790 L HA -0.344 3.996 4.340 -0.000 0.000 0.221 790 L C 2.487 179.266 176.870 -0.152 0.000 1.079 790 L CA 1.707 56.333 54.840 -0.357 0.000 0.778 790 L CB -1.129 40.866 42.059 -0.105 0.000 0.893 790 L HN 0.269 nan 8.230 nan 0.000 0.437 791 L N -0.408 120.768 121.223 -0.077 0.000 2.081 791 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 791 L C 2.507 179.384 176.870 0.011 0.000 1.080 791 L CA 1.207 56.072 54.840 0.041 0.000 0.754 791 L CB -0.622 41.485 42.059 0.081 0.000 0.893 791 L HN 0.410 nan 8.230 nan 0.000 0.433 792 N N -0.748 117.912 118.700 -0.068 0.000 2.039 792 N HA -0.216 4.523 4.740 -0.000 0.000 0.193 792 N C 1.566 177.126 175.510 0.084 0.000 1.044 792 N CA 1.482 54.525 53.050 -0.012 0.000 0.847 792 N CB -0.431 38.041 38.487 -0.025 0.000 1.030 792 N HN 0.341 nan 8.380 nan 0.000 0.422 793 W N 1.781 123.071 121.300 -0.018 0.000 2.290 793 W HA -0.202 4.458 4.660 0.000 0.000 0.318 793 W C 2.666 179.105 176.519 -0.133 0.000 1.248 793 W CA 0.081 57.383 57.345 -0.072 0.000 1.263 793 W CB -1.739 27.691 29.460 -0.050 0.000 1.147 793 W HN 0.123 nan 8.180 nan 0.000 0.494 794 C N -0.345 118.976 119.300 0.035 0.000 2.388 794 C HA -0.210 4.250 4.460 -0.000 0.000 0.277 794 C C 2.828 177.750 174.990 -0.113 0.000 1.210 794 C CA 1.259 60.129 59.018 -0.246 0.000 1.743 794 C CB -1.496 25.730 27.740 -0.857 0.000 2.047 794 C HN 0.151 nan 8.230 nan 0.000 0.458 795 V N 0.649 120.514 119.914 -0.081 0.000 2.469 795 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 795 V C 2.425 178.482 176.094 -0.062 0.000 1.064 795 V CA 1.982 64.281 62.300 -0.001 0.000 1.066 795 V CB -0.841 31.007 31.823 0.041 0.000 0.667 795 V HN 0.657 nan 8.190 nan 0.000 0.461 796 Q N -0.535 119.186 119.800 -0.131 0.000 2.008 796 Q HA -0.049 4.291 4.340 -0.000 0.000 0.196 796 Q C 2.336 178.171 176.000 -0.275 0.000 0.973 796 Q CA 1.555 57.091 55.803 -0.445 0.000 0.826 796 Q CB -0.201 28.191 28.738 -0.576 0.000 0.894 796 Q HN 0.537 nan 8.270 nan 0.000 0.439 797 I N 1.189 121.714 120.570 -0.074 0.000 2.185 797 I HA -0.343 3.827 4.170 -0.000 0.000 0.246 797 I C 2.436 178.596 176.117 0.071 0.000 1.088 797 I CA 1.190 62.519 61.300 0.047 0.000 1.347 797 I CB -0.501 37.579 38.000 0.135 0.000 1.041 797 I HN 0.192 nan 8.210 nan 0.000 0.415 798 A N 0.306 123.199 122.820 0.122 0.000 1.933 798 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 798 A C 2.241 179.783 177.584 -0.071 0.000 1.175 798 A CA 1.521 53.547 52.037 -0.019 0.000 0.628 798 A CB -0.505 18.503 19.000 0.013 0.000 0.814 798 A HN 0.457 nan 8.150 nan 0.000 0.444 799 E N -0.626 119.555 120.200 -0.031 0.000 2.110 799 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 799 E C 2.143 178.766 176.600 0.037 0.000 0.988 799 E CA 0.800 57.211 56.400 0.018 0.000 0.804 799 E CB -0.311 29.417 29.700 0.046 0.000 0.745 799 E HN 0.621 nan 8.360 nan 0.000 0.458 800 G N 1.403 110.215 108.800 0.021 0.000 2.414 800 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.215 800 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.215 800 G C 1.514 176.376 174.900 -0.062 0.000 1.188 800 G CA 0.559 45.688 45.100 0.049 0.000 0.783 800 G HN 0.048 nan 8.290 nan 0.000 0.537 801 M N 1.366 120.788 119.600 -0.298 0.000 2.144 801 M HA -0.084 4.396 4.480 -0.000 0.000 0.260 801 M C 2.123 178.087 176.300 -0.560 0.000 1.067 801 M CA 0.761 55.641 55.300 -0.700 0.000 1.095 801 M CB -1.383 30.101 32.600 -1.860 0.000 1.365 801 M HN 0.376 nan 8.290 nan 0.000 0.406 802 N N -0.211 118.298 118.700 -0.318 0.000 2.244 802 N HA -0.202 4.538 4.740 -0.000 0.000 0.183 802 N C 1.855 177.356 175.510 -0.015 0.000 1.016 802 N CA 0.980 53.999 53.050 -0.052 0.000 0.866 802 N CB -0.122 38.396 38.487 0.051 0.000 0.980 802 N HN 0.366 nan 8.380 nan 0.000 0.430 803 Y N 2.017 122.258 120.300 -0.098 0.000 2.070 803 Y HA -0.165 4.385 4.550 0.000 0.000 0.280 803 Y C 2.361 178.203 175.900 -0.096 0.000 1.148 803 Y CA 1.696 59.749 58.100 -0.079 0.000 1.125 803 Y CB -0.689 37.725 38.460 -0.076 0.000 0.975 803 Y HN -0.001 nan 8.280 nan 0.000 0.492 804 L N 0.186 121.304 121.223 -0.176 0.000 2.042 804 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 804 L C 2.572 179.352 176.870 -0.149 0.000 1.076 804 L CA 1.991 56.672 54.840 -0.264 0.000 0.749 804 L CB -0.833 41.127 42.059 -0.165 0.000 0.893 804 L HN 0.319 nan 8.230 nan 0.000 0.432 805 E N 0.673 120.826 120.200 -0.077 0.000 2.038 805 E HA -0.298 4.052 4.350 -0.000 0.000 0.195 805 E C 1.674 178.133 176.600 -0.234 0.000 1.000 805 E CA 1.831 58.139 56.400 -0.153 0.000 0.803 805 E CB -0.028 29.625 29.700 -0.078 0.000 0.750 805 E HN 0.381 nan 8.360 nan 0.000 0.448 806 D N -0.596 119.691 120.400 -0.188 0.000 2.315 806 D HA -0.127 4.513 4.640 -0.000 0.000 0.211 806 D C 1.022 177.214 176.300 -0.181 0.000 0.977 806 D CA 0.873 54.771 54.000 -0.169 0.000 0.894 806 D CB 0.105 40.818 40.800 -0.145 0.000 0.910 806 D HN 0.091 nan 8.370 nan 0.000 0.490 807 R N -0.696 119.673 120.500 -0.217 0.000 2.546 807 R HA 0.320 4.660 4.340 -0.000 0.000 0.320 807 R C -0.024 176.253 176.300 -0.037 0.000 1.021 807 R CA -0.266 55.733 56.100 -0.169 0.000 1.088 807 R CB 0.494 30.619 30.300 -0.291 0.000 1.278 807 R HN -0.048 nan 8.270 nan 0.000 0.557 808 R N 0.543 121.062 120.500 0.032 0.000 3.516 808 R HA -0.176 4.164 4.340 -0.000 0.000 0.271 808 R C -0.827 175.642 176.300 0.282 0.000 1.098 808 R CA 0.550 56.795 56.100 0.243 0.000 0.732 808 R CB -1.841 28.550 30.300 0.151 0.000 1.152 808 R HN 0.206 nan 8.270 nan 0.000 0.455 809 L N 0.314 121.692 121.223 0.257 0.000 2.307 809 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 809 L C 0.211 177.221 176.870 0.232 0.000 1.023 809 L CA -1.059 53.897 54.840 0.194 0.000 0.810 809 L CB 1.879 43.945 42.059 0.012 0.000 1.231 809 L HN -0.186 nan 8.230 nan 0.000 0.423 810 V N 2.024 122.065 119.914 0.212 0.000 2.581 810 V HA 0.217 4.337 4.120 -0.000 0.000 0.303 810 V C 0.596 176.886 176.094 0.327 0.000 1.041 810 V CA -0.583 61.822 62.300 0.174 0.000 0.907 810 V CB 1.588 33.419 31.823 0.012 0.000 0.994 810 V HN 0.750 nan 8.190 nan 0.000 0.442 811 H N 3.970 123.183 119.070 0.238 0.000 2.329 811 H HA 0.108 4.664 4.556 -0.000 0.000 0.306 811 H C 1.603 176.964 175.328 0.055 0.000 1.062 811 H CA 2.010 58.210 56.048 0.253 0.000 1.364 811 H CB 0.437 30.334 29.762 0.224 0.000 1.409 811 H HN 0.750 nan 8.280 nan 0.000 0.519 812 R N -1.183 119.484 120.500 0.278 0.000 3.177 812 R HA -0.179 4.161 4.340 -0.000 0.000 0.315 812 R C -0.055 176.310 176.300 0.109 0.000 0.603 812 R CA 1.588 57.700 56.100 0.020 0.000 1.571 812 R CB -1.623 28.467 30.300 -0.349 0.000 1.574 812 R HN 0.375 nan 8.270 nan 0.000 0.440 813 D N 1.075 121.660 120.400 0.308 0.000 2.980 813 D HA 0.193 4.833 4.640 -0.000 0.000 0.333 813 D C -0.842 175.437 176.300 -0.036 0.000 1.356 813 D CA -0.400 53.686 54.000 0.144 0.000 0.847 813 D CB 0.294 41.149 40.800 0.091 0.000 1.122 813 D HN 0.095 nan 8.370 nan 0.000 0.475 814 L N 1.344 122.419 121.223 -0.247 0.000 2.418 814 L HA 0.614 4.954 4.340 -0.000 0.000 0.274 814 L C -0.585 176.236 176.870 -0.082 0.000 1.135 814 L CA 0.190 54.788 54.840 -0.402 0.000 0.870 814 L CB 0.317 42.225 42.059 -0.251 0.000 1.154 814 L HN 0.163 nan 8.230 nan 0.000 0.462 815 A N 4.013 126.750 122.820 -0.138 0.000 2.602 815 A HA 0.750 5.070 4.320 -0.000 0.000 0.290 815 A C 0.638 178.181 177.584 -0.068 0.000 1.114 815 A CA -0.199 51.748 52.037 -0.150 0.000 0.683 815 A CB 0.637 19.214 19.000 -0.706 0.000 1.281 815 A HN 1.066 nan 8.150 nan 0.000 0.416 816 A N 0.258 123.106 122.820 0.047 0.000 1.978 816 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 816 A C 1.818 179.384 177.584 -0.029 0.000 1.170 816 A CA 2.002 54.066 52.037 0.045 0.000 0.636 816 A CB -0.605 18.484 19.000 0.148 0.000 0.810 816 A HN 1.003 nan 8.150 nan 0.000 0.448 817 R N -0.998 119.449 120.500 -0.090 0.000 2.339 817 R HA 0.113 4.453 4.340 -0.000 0.000 0.199 817 R C 0.255 176.504 176.300 -0.084 0.000 1.018 817 R CA 1.082 57.125 56.100 -0.094 0.000 1.036 817 R CB -0.254 29.955 30.300 -0.152 0.000 0.899 817 R HN 0.316 nan 8.270 nan 0.000 0.473 818 N N 0.553 119.206 118.700 -0.078 0.000 2.238 818 N HA 0.129 4.869 4.740 -0.000 0.000 0.235 818 N C -1.227 174.276 175.510 -0.012 0.000 1.209 818 N CA 0.003 53.035 53.050 -0.030 0.000 0.879 818 N CB 1.812 40.300 38.487 0.002 0.000 1.136 818 N HN -0.045 nan 8.380 nan 0.000 0.517 819 V N 2.507 122.391 119.914 -0.050 0.000 2.350 819 V HA 0.420 4.540 4.120 -0.000 0.000 0.285 819 V C 0.334 176.363 176.094 -0.108 0.000 1.014 819 V CA -0.658 61.601 62.300 -0.070 0.000 0.831 819 V CB 1.668 33.427 31.823 -0.106 0.000 1.000 819 V HN 0.014 nan 8.190 nan 0.000 0.433 820 L N 4.346 125.517 121.223 -0.086 0.000 2.439 820 L HA 0.631 4.971 4.340 -0.000 0.000 0.259 820 L C -0.283 176.484 176.870 -0.172 0.000 1.129 820 L CA -0.900 53.880 54.840 -0.100 0.000 0.803 820 L CB 1.279 43.304 42.059 -0.056 0.000 1.161 820 L HN 0.290 nan 8.230 nan 0.000 0.462 821 V N 1.121 120.929 119.914 -0.177 0.000 2.334 821 V HA 0.160 4.280 4.120 -0.000 0.000 0.281 821 V C 0.763 176.785 176.094 -0.120 0.000 1.016 821 V CA -0.482 61.653 62.300 -0.274 0.000 0.832 821 V CB 1.146 32.689 31.823 -0.467 0.000 0.999 821 V HN 0.732 nan 8.190 nan 0.000 0.439 822 K N 2.919 123.198 120.400 -0.201 0.000 2.044 822 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 822 K C 0.870 177.454 176.600 -0.026 0.000 1.049 822 K CA 1.484 57.688 56.287 -0.139 0.000 0.945 822 K CB 0.279 32.521 32.500 -0.430 0.000 0.724 822 K HN 0.798 nan 8.250 nan 0.000 0.440 823 T N -2.832 111.579 114.554 -0.239 0.000 2.900 823 T HA 0.323 4.673 4.350 -0.000 0.000 0.303 823 T C -2.619 171.777 174.700 -0.508 0.000 1.142 823 T CA -1.891 59.957 62.100 -0.421 0.000 1.007 823 T CB 1.803 70.594 68.868 -0.128 0.000 1.156 823 T HN -0.199 nan 8.240 nan 0.000 0.490 824 P HA -0.037 nan 4.420 nan 0.000 0.224 824 P C 0.739 177.896 177.300 -0.238 0.000 1.142 824 P CA 1.122 63.879 63.100 -0.571 0.000 0.778 824 P CB 0.037 31.446 31.700 -0.485 0.000 0.764 825 Q N -3.177 116.602 119.800 -0.036 0.000 2.317 825 Q HA 0.102 4.442 4.340 -0.000 0.000 0.220 825 Q C 0.427 176.619 176.000 0.320 0.000 0.873 825 Q CA 0.013 55.961 55.803 0.242 0.000 0.936 825 Q CB 0.361 29.266 28.738 0.277 0.000 1.105 825 Q HN 0.398 nan 8.270 nan 0.000 0.520 826 H N 0.558 119.677 119.070 0.081 0.000 2.906 826 H HA 0.473 5.029 4.556 -0.000 0.000 0.324 826 H C -1.059 174.277 175.328 0.013 0.000 0.973 826 H CA -1.135 54.978 56.048 0.109 0.000 1.321 826 H CB 1.195 31.009 29.762 0.086 0.000 1.535 826 H HN -0.002 nan 8.280 nan 0.000 0.518 827 V N 2.501 122.633 119.914 0.362 0.000 3.093 827 V HA 0.684 4.804 4.120 -0.000 0.000 0.320 827 V C -0.755 175.499 176.094 0.265 0.000 1.093 827 V CA -0.917 61.413 62.300 0.050 0.000 1.016 827 V CB 1.776 33.444 31.823 -0.259 0.000 1.096 827 V HN 0.890 nan 8.190 nan 0.000 0.452 828 K N 1.252 121.695 120.400 0.072 0.000 2.557 828 K HA 0.630 4.950 4.320 -0.000 0.000 0.261 828 K C -1.492 175.141 176.600 0.054 0.000 0.932 828 K CA -0.875 55.490 56.287 0.130 0.000 0.829 828 K CB 1.983 34.547 32.500 0.107 0.000 1.358 828 K HN 0.626 nan 8.250 nan 0.000 0.430 829 I N 2.162 122.785 120.570 0.087 0.000 2.556 829 I HA 0.097 4.267 4.170 -0.000 0.000 0.284 829 I C 0.271 176.466 176.117 0.130 0.000 1.114 829 I CA 0.237 61.598 61.300 0.102 0.000 1.418 829 I CB 1.374 39.455 38.000 0.134 0.000 1.394 829 I HN 0.711 nan 8.210 nan 0.000 0.552 830 T N 3.302 117.944 114.554 0.147 0.000 2.916 830 T HA 0.257 4.607 4.350 -0.000 0.000 0.292 830 T C -0.626 174.179 174.700 0.176 0.000 1.064 830 T CA -0.329 61.847 62.100 0.127 0.000 1.011 830 T CB 0.845 69.745 68.868 0.053 0.000 1.152 830 T HN 0.717 nan 8.240 nan 0.000 0.510 831 D N 0.999 121.444 120.400 0.075 0.000 2.739 831 D HA -0.158 4.482 4.640 -0.000 0.000 0.240 831 D C -0.697 175.481 176.300 -0.204 0.000 1.114 831 D CA 0.639 54.627 54.000 -0.019 0.000 0.695 831 D CB -1.536 39.268 40.800 0.007 0.000 1.078 831 D HN 0.426 nan 8.370 nan 0.000 0.434 832 F N 0.205 119.960 119.950 -0.326 0.000 2.396 832 F HA 0.487 5.014 4.527 -0.000 0.000 0.343 832 F C 1.535 177.148 175.800 -0.312 0.000 1.104 832 F CA 0.588 58.247 58.000 -0.568 0.000 1.161 832 F CB 1.229 40.069 39.000 -0.266 0.000 1.146 832 F HN 0.163 nan 8.300 nan 0.000 0.522 833 G N 4.428 112.363 108.800 -1.442 0.000 2.189 833 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.267 833 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.267 833 G C 0.658 175.216 174.900 -0.571 0.000 0.975 833 G CA 0.631 45.023 45.100 -1.180 0.000 0.644 833 G HN 0.823 nan 8.290 nan 0.000 0.537 834 L N 0.694 121.655 121.223 -0.436 0.000 2.068 834 L HA 0.531 4.871 4.340 -0.000 0.000 0.204 834 L C 3.075 179.819 176.870 -0.210 0.000 1.076 834 L CA 2.850 57.537 54.840 -0.256 0.000 0.753 834 L CB -0.781 41.166 42.059 -0.187 0.000 0.910 834 L HN 0.498 nan 8.230 nan 0.000 0.439 835 A N -0.461 122.227 122.820 -0.220 0.000 1.883 835 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 835 A C 2.429 179.904 177.584 -0.182 0.000 1.186 835 A CA 2.160 54.090 52.037 -0.178 0.000 0.624 835 A CB -0.703 18.187 19.000 -0.184 0.000 0.822 835 A HN 0.453 nan 8.150 nan 0.000 0.444 836 K N -0.875 119.390 120.400 -0.225 0.000 2.209 836 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 836 K C 1.720 178.238 176.600 -0.137 0.000 1.048 836 K CA 1.455 57.635 56.287 -0.178 0.000 0.940 836 K CB -0.219 32.163 32.500 -0.197 0.000 0.729 836 K HN 0.356 nan 8.250 nan 0.000 0.451 837 L N 0.805 121.934 121.223 -0.158 0.000 2.313 837 L HA 0.065 4.405 4.340 -0.000 0.000 0.214 837 L C 0.932 177.751 176.870 -0.086 0.000 1.119 837 L CA 1.184 55.953 54.840 -0.118 0.000 0.809 837 L CB 0.286 42.264 42.059 -0.136 0.000 0.933 837 L HN 0.128 nan 8.230 nan 0.000 0.449 838 L N -0.290 120.881 121.223 -0.087 0.000 3.209 838 L HA 0.472 4.812 4.340 -0.000 0.000 0.279 838 L C 0.787 177.628 176.870 -0.048 0.000 1.301 838 L CA -0.194 54.609 54.840 -0.061 0.000 1.004 838 L CB -0.508 41.514 42.059 -0.061 0.000 1.402 838 L HN 0.248 nan 8.230 nan 0.000 0.577 852 V N 1.532 121.466 119.914 0.034 0.000 2.567 852 V HA 0.668 4.788 4.120 -0.000 0.000 0.289 852 V C -2.094 174.049 176.094 0.082 0.000 1.049 852 V CA -1.595 60.736 62.300 0.052 0.000 0.969 852 V CB 0.825 32.689 31.823 0.069 0.000 0.995 852 V HN 0.682 nan 8.190 nan 0.000 0.471 853 P HA 0.273 nan 4.420 nan 0.000 0.273 853 P C 0.516 177.962 177.300 0.244 0.000 1.319 853 P CA -0.174 63.059 63.100 0.221 0.000 0.885 853 P CB 1.062 32.868 31.700 0.178 0.000 1.015 854 I N 3.390 124.072 120.570 0.186 0.000 2.400 854 I HA -0.100 4.070 4.170 -0.000 0.000 0.248 854 I C 2.075 178.203 176.117 0.018 0.000 1.109 854 I CA 1.080 62.417 61.300 0.062 0.000 1.425 854 I CB -0.888 37.104 38.000 -0.014 0.000 1.094 854 I HN 0.319 nan 8.210 nan 0.000 0.425 855 K N -0.319 120.105 120.400 0.040 0.000 2.147 855 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 855 K C 1.945 178.458 176.600 -0.145 0.000 1.049 855 K CA 1.222 57.398 56.287 -0.185 0.000 0.936 855 K CB -0.119 32.210 32.500 -0.285 0.000 0.722 855 K HN 0.413 nan 8.250 nan 0.000 0.446 856 W N 0.842 122.204 121.300 0.104 0.000 2.905 856 W HA 0.151 4.811 4.660 -0.000 0.000 0.251 856 W C 0.653 177.274 176.519 0.170 0.000 1.305 856 W CA -0.080 57.370 57.345 0.175 0.000 1.465 856 W CB 0.020 29.571 29.460 0.151 0.000 1.122 856 W HN 0.053 nan 8.180 nan 0.000 0.659 857 M N 0.188 119.899 119.600 0.185 0.000 2.274 857 M HA 0.352 4.832 4.480 -0.000 0.000 0.344 857 M C 0.610 176.566 176.300 -0.573 0.000 1.161 857 M CA -0.227 55.048 55.300 -0.041 0.000 1.126 857 M CB 1.183 33.771 32.600 -0.019 0.000 1.522 857 M HN -0.285 nan 8.290 nan 0.000 0.461 858 A N 1.960 124.248 122.820 -0.888 0.000 2.366 858 A HA 0.240 4.560 4.320 -0.000 0.000 0.249 858 A C 0.773 177.696 177.584 -1.102 0.000 1.084 858 A CA -0.541 50.380 52.037 -1.860 0.000 0.794 858 A CB 0.265 18.689 19.000 -0.961 0.000 1.034 858 A HN 0.953 nan 8.150 nan 0.000 0.491 859 L N 0.970 121.506 121.223 -1.144 0.000 1.944 859 L HA -0.227 4.113 4.340 -0.000 0.000 0.218 859 L C 2.798 179.421 176.870 -0.412 0.000 1.075 859 L CA 2.922 57.429 54.840 -0.555 0.000 0.767 859 L CB -0.825 41.037 42.059 -0.328 0.000 0.890 859 L HN 0.927 nan 8.230 nan 0.000 0.434 860 E N -0.874 119.139 120.200 -0.311 0.000 2.208 860 E HA -0.268 4.082 4.350 -0.000 0.000 0.202 860 E C 1.889 178.316 176.600 -0.288 0.000 1.014 860 E CA 1.989 58.260 56.400 -0.215 0.000 0.819 860 E CB -0.866 28.800 29.700 -0.057 0.000 0.735 860 E HN 0.611 nan 8.360 nan 0.000 0.469 861 S N 1.124 116.611 115.700 -0.354 0.000 2.355 861 S HA -0.020 4.450 4.470 -0.000 0.000 0.222 861 S C 2.183 176.557 174.600 -0.376 0.000 1.031 861 S CA 1.180 59.110 58.200 -0.451 0.000 0.993 861 S CB -0.273 62.688 63.200 -0.398 0.000 0.859 861 S HN 0.272 nan 8.310 nan 0.000 0.453 862 I N 1.535 121.911 120.570 -0.324 0.000 2.179 862 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 862 I C 2.101 178.053 176.117 -0.275 0.000 1.088 862 I CA 1.136 62.282 61.300 -0.256 0.000 1.357 862 I CB -0.468 37.378 38.000 -0.257 0.000 1.051 862 I HN 0.225 nan 8.210 nan 0.000 0.409 863 L N -0.080 120.914 121.223 -0.381 0.000 1.971 863 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 863 L C 2.185 178.767 176.870 -0.480 0.000 1.083 863 L CA 1.355 55.887 54.840 -0.513 0.000 0.753 863 L CB -1.111 40.430 42.059 -0.863 0.000 0.893 863 L HN 0.364 nan 8.230 nan 0.000 0.436 864 H N 0.691 119.676 119.070 -0.142 0.000 2.555 864 H HA 0.150 4.706 4.556 -0.000 0.000 0.283 864 H C 0.096 175.318 175.328 -0.175 0.000 1.037 864 H CA -0.167 55.801 56.048 -0.132 0.000 1.169 864 H CB -0.033 29.664 29.762 -0.109 0.000 1.375 864 H HN 0.159 nan 8.280 nan 0.000 0.582 865 R N 0.552 120.932 120.500 -0.200 0.000 3.301 865 R HA -0.155 4.185 4.340 -0.000 0.000 0.249 865 R C -0.499 175.563 176.300 -0.397 0.000 0.964 865 R CA 0.345 56.249 56.100 -0.327 0.000 0.653 865 R CB -2.687 27.528 30.300 -0.142 0.000 1.043 865 R HN 0.467 nan 8.270 nan 0.000 0.454 866 I N 1.392 121.713 120.570 -0.415 0.000 2.359 866 I HA 0.215 4.385 4.170 -0.000 0.000 0.284 866 I C 0.081 176.014 176.117 -0.307 0.000 1.018 866 I CA -0.741 60.404 61.300 -0.257 0.000 1.173 866 I CB 0.723 38.667 38.000 -0.094 0.000 1.326 866 I HN -0.046 nan 8.210 nan 0.000 0.462 867 Y N 4.633 124.936 120.300 0.006 0.000 2.335 867 Y HA 0.526 5.076 4.550 -0.000 0.000 0.339 867 Y C 0.683 176.578 175.900 -0.009 0.000 0.987 867 Y CA -0.584 57.522 58.100 0.010 0.000 1.140 867 Y CB 1.678 40.149 38.460 0.018 0.000 1.173 867 Y HN 0.496 nan 8.280 nan 0.000 0.486 868 T N -1.973 112.670 114.554 0.147 0.000 2.841 868 T HA 0.239 4.589 4.350 -0.000 0.000 0.296 868 T C 0.518 175.258 174.700 0.066 0.000 1.166 868 T CA -0.981 61.137 62.100 0.030 0.000 1.007 868 T CB 1.189 70.100 68.868 0.072 0.000 1.253 868 T HN 0.637 nan 8.240 nan 0.000 0.511 869 H N 0.400 119.592 119.070 0.204 0.000 2.390 869 H HA -0.113 4.443 4.556 -0.000 0.000 0.298 869 H C 1.975 177.439 175.328 0.228 0.000 1.106 869 H CA 1.682 57.885 56.048 0.258 0.000 1.297 869 H CB -0.046 29.851 29.762 0.225 0.000 1.375 869 H HN 0.498 nan 8.280 nan 0.000 0.509 870 Q N 0.543 120.507 119.800 0.274 0.000 2.368 870 Q HA -0.100 4.240 4.340 -0.000 0.000 0.210 870 Q C 2.436 178.572 176.000 0.227 0.000 0.982 870 Q CA 1.315 57.231 55.803 0.189 0.000 0.884 870 Q CB -0.221 28.607 28.738 0.150 0.000 0.933 870 Q HN 0.546 nan 8.270 nan 0.000 0.460 871 S N -0.125 115.724 115.700 0.248 0.000 2.441 871 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 871 S C 1.367 176.204 174.600 0.395 0.000 1.043 871 S CA 0.478 58.846 58.200 0.279 0.000 0.948 871 S CB 0.110 63.431 63.200 0.202 0.000 0.810 871 S HN 0.057 nan 8.310 nan 0.000 0.504 872 D N 1.693 122.335 120.400 0.403 0.000 2.182 872 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 872 D C 1.951 178.621 176.300 0.616 0.000 0.986 872 D CA 1.060 55.369 54.000 0.515 0.000 0.847 872 D CB -0.375 40.772 40.800 0.578 0.000 0.942 872 D HN 0.369 nan 8.370 nan 0.000 0.467 873 V N 0.358 120.482 119.914 0.350 0.000 2.515 873 V HA -0.160 3.960 4.120 -0.000 0.000 0.250 873 V C 2.093 178.424 176.094 0.395 0.000 1.058 873 V CA 0.932 63.272 62.300 0.067 0.000 1.064 873 V CB -0.407 31.247 31.823 -0.281 0.000 0.675 873 V HN 0.383 nan 8.190 nan 0.000 0.461 874 W N 1.366 122.842 121.300 0.293 0.000 2.381 874 W HA -0.148 4.512 4.660 0.000 0.000 0.301 874 W C 2.453 179.276 176.519 0.507 0.000 1.205 874 W CA 1.847 59.453 57.345 0.435 0.000 1.285 874 W CB -0.533 29.128 29.460 0.336 0.000 1.133 874 W HN 0.325 nan 8.180 nan 0.000 0.521 875 S N 0.185 116.363 115.700 0.796 0.000 2.359 875 S HA -0.285 4.185 4.470 -0.000 0.000 0.224 875 S C 1.548 176.520 174.600 0.620 0.000 1.035 875 S CA 1.779 60.383 58.200 0.674 0.000 1.018 875 S CB -1.281 62.224 63.200 0.507 0.000 0.876 875 S HN 0.406 nan 8.310 nan 0.000 0.448 876 Y N 2.464 123.045 120.300 0.469 0.000 2.114 876 Y HA -0.204 4.346 4.550 -0.000 0.000 0.282 876 Y C 2.455 178.568 175.900 0.355 0.000 1.165 876 Y CA 1.531 59.867 58.100 0.393 0.000 1.148 876 Y CB -1.057 37.683 38.460 0.466 0.000 0.972 876 Y HN 0.231 nan 8.280 nan 0.000 0.504 877 G N -0.547 108.555 108.800 0.503 0.000 2.476 877 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 877 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 877 G C 1.716 176.992 174.900 0.626 0.000 1.164 877 G CA 1.634 46.935 45.100 0.335 0.000 0.768 877 G HN 0.393 nan 8.290 nan 0.000 0.560 878 V N 1.003 121.339 119.914 0.703 0.000 2.307 878 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 878 V C 3.178 179.530 176.094 0.428 0.000 1.045 878 V CA 2.379 64.940 62.300 0.434 0.000 1.024 878 V CB -1.052 30.797 31.823 0.043 0.000 0.651 878 V HN 0.434 nan 8.190 nan 0.000 0.449 879 T N 0.266 115.061 114.554 0.403 0.000 2.653 879 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 879 T C 1.909 176.702 174.700 0.155 0.000 1.035 879 T CA 1.893 64.174 62.100 0.303 0.000 1.154 879 T CB -0.464 68.485 68.868 0.135 0.000 0.862 879 T HN 0.294 nan 8.240 nan 0.000 0.441 880 V N -0.251 119.663 119.914 0.001 0.000 2.407 880 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 880 V C 1.981 178.157 176.094 0.137 0.000 1.055 880 V CA 1.504 63.773 62.300 -0.052 0.000 1.049 880 V CB -0.709 31.009 31.823 -0.174 0.000 0.662 880 V HN 0.650 nan 8.190 nan 0.000 0.455 881 W N 1.058 122.424 121.300 0.110 0.000 2.402 881 W HA -0.117 4.544 4.660 0.000 0.000 0.286 881 W C 2.337 178.898 176.519 0.069 0.000 1.221 881 W CA 1.663 59.089 57.345 0.135 0.000 1.257 881 W CB 0.033 29.627 29.460 0.224 0.000 1.120 881 W HN 0.263 nan 8.180 nan 0.000 0.551 882 E N 0.233 120.638 120.200 0.343 0.000 2.051 882 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 882 E C 2.169 178.771 176.600 0.004 0.000 0.991 882 E CA 1.807 58.336 56.400 0.214 0.000 0.799 882 E CB -0.704 29.213 29.700 0.362 0.000 0.748 882 E HN 0.366 nan 8.360 nan 0.000 0.449 883 L N 0.329 121.568 121.223 0.027 0.000 2.046 883 L HA -0.182 4.157 4.340 -0.000 0.000 0.208 883 L C 2.560 179.291 176.870 -0.232 0.000 1.077 883 L CA 0.710 55.558 54.840 0.012 0.000 0.747 883 L CB -0.381 41.741 42.059 0.104 0.000 0.896 883 L HN 0.193 nan 8.230 nan 0.000 0.432 884 M N -0.334 119.086 119.600 -0.300 0.000 2.296 884 M HA -0.087 4.393 4.480 -0.000 0.000 0.265 884 M C 1.967 177.853 176.300 -0.691 0.000 1.064 884 M CA 1.641 56.653 55.300 -0.481 0.000 1.109 884 M CB -1.379 31.040 32.600 -0.302 0.000 1.396 884 M HN 0.389 nan 8.290 nan 0.000 0.430 885 T N -3.803 110.350 114.554 -0.669 0.000 3.223 885 T HA 0.196 4.546 4.350 -0.000 0.000 0.259 885 T C 0.233 174.816 174.700 -0.195 0.000 1.015 885 T CA -0.535 61.227 62.100 -0.564 0.000 0.908 885 T CB -0.951 67.351 68.868 -0.943 0.000 1.054 885 T HN 0.163 nan 8.240 nan 0.000 0.567 886 F N 1.698 121.589 119.950 -0.098 0.000 3.019 886 F HA -0.107 4.420 4.527 0.000 0.000 0.259 886 F C 1.558 177.371 175.800 0.021 0.000 0.976 886 F CA 1.085 59.088 58.000 0.005 0.000 0.876 886 F CB -2.038 36.968 39.000 0.011 0.000 0.784 886 F HN 0.666 nan 8.300 nan 0.000 0.786 887 G N -1.339 107.541 108.800 0.133 0.000 2.195 887 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.224 887 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.224 887 G C 0.406 175.395 174.900 0.149 0.000 0.990 887 G CA 0.106 45.300 45.100 0.157 0.000 0.639 887 G HN 0.870 nan 8.290 nan 0.000 0.514 888 S N 0.819 116.558 115.700 0.065 0.000 2.554 888 S HA 0.345 4.815 4.470 -0.000 0.000 0.290 888 S C 0.861 175.646 174.600 0.309 0.000 1.309 888 S CA 0.662 58.928 58.200 0.110 0.000 1.047 888 S CB 0.192 63.370 63.200 -0.035 0.000 0.828 888 S HN 0.467 nan 8.310 nan 0.000 0.509 889 K N 5.118 125.702 120.400 0.306 0.000 2.297 889 K HA 0.310 4.630 4.320 -0.000 0.000 0.286 889 K C -2.277 174.475 176.600 0.253 0.000 1.053 889 K CA -1.578 54.892 56.287 0.304 0.000 0.940 889 K CB 0.238 32.865 32.500 0.213 0.000 1.019 889 K HN 0.485 nan 8.250 nan 0.000 0.475 890 P HA -0.072 nan 4.420 nan 0.000 0.271 890 P C -0.733 176.345 177.300 -0.370 0.000 1.216 890 P CA -0.022 62.709 63.100 -0.615 0.000 0.776 890 P CB 0.198 31.383 31.700 -0.859 0.000 0.881 891 Y N -1.417 118.624 120.300 -0.433 0.000 3.515 891 Y HA -0.270 4.280 4.550 0.000 0.000 0.214 891 Y C 0.686 176.508 175.900 -0.129 0.000 1.166 891 Y CA 0.802 58.745 58.100 -0.262 0.000 1.435 891 Y CB -2.760 35.535 38.460 -0.276 0.000 1.414 891 Y HN 0.384 nan 8.280 nan 0.000 0.608 892 D N 0.614 121.027 120.400 0.022 0.000 2.434 892 D HA 0.383 5.023 4.640 -0.000 0.000 0.252 892 D C 1.171 177.505 176.300 0.057 0.000 1.185 892 D CA 1.849 55.887 54.000 0.063 0.000 0.886 892 D CB 0.372 41.224 40.800 0.086 0.000 1.148 892 D HN 0.568 nan 8.370 nan 0.000 0.483 893 G N 2.967 111.799 108.800 0.053 0.000 2.205 893 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.180 893 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.180 893 G C 0.183 175.103 174.900 0.033 0.000 1.004 893 G CA -0.089 45.036 45.100 0.041 0.000 0.670 893 G HN 0.516 nan 8.290 nan 0.000 0.496 894 I N 1.096 121.686 120.570 0.035 0.000 2.530 894 I HA 0.488 4.658 4.170 -0.000 0.000 0.297 894 I C -2.537 173.578 176.117 -0.003 0.000 1.011 894 I CA -2.602 58.706 61.300 0.013 0.000 1.107 894 I CB 2.450 40.459 38.000 0.014 0.000 1.285 894 I HN -0.169 nan 8.210 nan 0.000 0.436 895 P HA 0.286 nan 4.420 nan 0.000 0.292 895 P C 0.398 177.670 177.300 -0.047 0.000 1.287 895 P CA -0.377 62.711 63.100 -0.020 0.000 0.800 895 P CB 1.707 33.399 31.700 -0.014 0.000 0.945 896 A N 3.333 126.128 122.820 -0.041 0.000 1.929 896 A HA -0.293 4.027 4.320 -0.000 0.000 0.221 896 A C 2.075 179.614 177.584 -0.076 0.000 1.211 896 A CA 2.862 54.862 52.037 -0.062 0.000 0.657 896 A CB -1.854 17.132 19.000 -0.024 0.000 0.827 896 A HN 0.611 nan 8.150 nan 0.000 0.462 897 S N -1.106 114.563 115.700 -0.053 0.000 2.500 897 S HA -0.128 4.342 4.470 -0.000 0.000 0.239 897 S C 1.575 176.135 174.600 -0.067 0.000 0.989 897 S CA 1.408 59.575 58.200 -0.055 0.000 0.951 897 S CB -0.164 63.014 63.200 -0.037 0.000 0.759 897 S HN 0.738 nan 8.310 nan 0.000 0.523 898 E N 0.129 120.285 120.200 -0.074 0.000 2.340 898 E HA 0.098 4.448 4.350 -0.000 0.000 0.198 898 E C 1.552 178.083 176.600 -0.116 0.000 0.961 898 E CA 0.078 56.431 56.400 -0.077 0.000 0.905 898 E CB 0.087 29.753 29.700 -0.057 0.000 0.884 898 E HN 0.321 nan 8.360 nan 0.000 0.491 899 I N 1.433 121.903 120.570 -0.167 0.000 2.091 899 I HA -0.385 3.785 4.170 -0.000 0.000 0.240 899 I C 2.570 178.558 176.117 -0.214 0.000 1.046 899 I CA 1.616 62.755 61.300 -0.269 0.000 1.306 899 I CB -1.692 36.087 38.000 -0.368 0.000 1.018 899 I HN 0.162 nan 8.210 nan 0.000 0.404 900 S N 0.338 115.928 115.700 -0.182 0.000 2.409 900 S HA -0.257 4.213 4.470 -0.000 0.000 0.237 900 S C 2.170 176.702 174.600 -0.114 0.000 1.060 900 S CA 2.474 60.581 58.200 -0.156 0.000 1.052 900 S CB -0.191 62.924 63.200 -0.142 0.000 0.871 900 S HN 0.559 nan 8.310 nan 0.000 0.465 901 S N 1.821 117.463 115.700 -0.095 0.000 2.336 901 S HA 0.086 4.556 4.470 -0.000 0.000 0.216 901 S C 1.940 176.511 174.600 -0.049 0.000 1.032 901 S CA 1.093 59.256 58.200 -0.063 0.000 0.973 901 S CB -0.682 62.487 63.200 -0.052 0.000 0.888 901 S HN 0.837 nan 8.310 nan 0.000 0.455 902 I N -0.254 120.280 120.570 -0.060 0.000 2.700 902 I HA -0.066 4.104 4.170 -0.000 0.000 0.261 902 I C 1.892 177.996 176.117 -0.022 0.000 1.219 902 I CA 1.041 62.319 61.300 -0.036 0.000 1.463 902 I CB -0.147 37.830 38.000 -0.039 0.000 1.092 902 I HN 0.111 nan 8.210 nan 0.000 0.452 903 L N 1.278 122.474 121.223 -0.045 0.000 2.102 903 L HA 0.009 4.349 4.340 -0.000 0.000 0.202 903 L C 2.539 179.433 176.870 0.040 0.000 1.076 903 L CA 1.642 56.486 54.840 0.007 0.000 0.761 903 L CB -0.722 41.323 42.059 -0.024 0.000 0.921 903 L HN 0.234 nan 8.230 nan 0.000 0.444 904 E N -0.421 119.783 120.200 0.006 0.000 2.118 904 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 904 E C 1.699 178.316 176.600 0.027 0.000 0.992 904 E CA 1.000 57.410 56.400 0.016 0.000 0.804 904 E CB -0.095 29.601 29.700 -0.008 0.000 0.741 904 E HN 0.435 nan 8.360 nan 0.000 0.458 905 K N -0.244 120.168 120.400 0.019 0.000 2.574 905 K HA -0.014 4.306 4.320 -0.000 0.000 0.193 905 K C 0.887 177.510 176.600 0.038 0.000 1.035 905 K CA 0.492 56.793 56.287 0.023 0.000 0.982 905 K CB 0.191 32.700 32.500 0.015 0.000 0.795 905 K HN 0.254 nan 8.250 nan 0.000 0.491 906 G N 2.083 110.915 108.800 0.053 0.000 2.149 906 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.235 906 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.235 906 G C -0.583 174.362 174.900 0.074 0.000 1.018 906 G CA -0.182 44.958 45.100 0.068 0.000 0.728 906 G HN 0.379 nan 8.290 nan 0.000 0.508 907 E N 0.323 120.565 120.200 0.071 0.000 2.175 907 E HA 0.609 4.959 4.350 -0.000 0.000 0.278 907 E C 0.403 177.063 176.600 0.101 0.000 0.969 907 E CA -0.735 55.712 56.400 0.079 0.000 0.796 907 E CB 1.384 31.121 29.700 0.062 0.000 1.104 907 E HN 0.204 nan 8.360 nan 0.000 0.395 908 R N 1.510 122.076 120.500 0.111 0.000 2.950 908 R HA 0.478 4.818 4.340 -0.000 0.000 0.253 908 R C 0.126 176.405 176.300 -0.035 0.000 1.168 908 R CA -1.187 54.960 56.100 0.077 0.000 1.014 908 R CB 0.713 31.134 30.300 0.201 0.000 1.228 908 R HN 0.450 nan 8.270 nan 0.000 0.487 909 L N 3.858 124.849 121.223 -0.387 0.000 2.506 909 L HA 0.055 4.395 4.340 -0.000 0.000 0.281 909 L C -1.523 175.382 176.870 0.059 0.000 1.228 909 L CA -0.926 53.532 54.840 -0.637 0.000 0.850 909 L CB 0.237 41.469 42.059 -1.380 0.000 1.110 909 L HN 0.257 nan 8.230 nan 0.000 0.496 910 P HA -0.031 nan 4.420 nan 0.000 0.274 910 P C -1.281 176.165 177.300 0.244 0.000 1.237 910 P CA -0.524 62.701 63.100 0.208 0.000 0.793 910 P CB 0.678 32.470 31.700 0.153 0.000 0.977 911 Q N 2.253 121.802 119.800 -0.419 0.000 2.296 911 Q HA 0.211 4.551 4.340 -0.000 0.000 0.263 911 Q C -2.020 173.804 176.000 -0.293 0.000 1.026 911 Q CA -1.676 53.514 55.803 -1.022 0.000 0.912 911 Q CB -0.063 27.809 28.738 -1.444 0.000 1.198 911 Q HN 0.296 nan 8.270 nan 0.000 0.407 912 P HA -0.031 nan 4.420 nan 0.000 0.271 912 P C -2.292 174.927 177.300 -0.135 0.000 1.233 912 P CA -0.727 62.275 63.100 -0.165 0.000 0.795 912 P CB 0.196 31.747 31.700 -0.249 0.000 0.936 913 P HA 0.031 nan 4.420 nan 0.000 0.217 913 P C 1.413 178.686 177.300 -0.045 0.000 1.154 913 P CA 0.721 63.785 63.100 -0.060 0.000 0.841 913 P CB -0.228 31.456 31.700 -0.028 0.000 0.790 914 I N -1.375 119.166 120.570 -0.048 0.000 3.001 914 I HA -0.016 4.154 4.170 -0.000 0.000 0.268 914 I C -0.333 175.768 176.117 -0.028 0.000 1.267 914 I CA 0.538 61.822 61.300 -0.025 0.000 1.472 914 I CB -0.263 37.721 38.000 -0.026 0.000 1.089 914 I HN -0.176 nan 8.210 nan 0.000 0.468 915 C N 3.081 122.359 119.300 -0.038 0.000 2.281 915 C HA 0.287 4.747 4.460 -0.000 0.000 0.336 915 C C 1.056 176.060 174.990 0.024 0.000 1.217 915 C CA -0.587 58.436 59.018 0.009 0.000 1.730 915 C CB -0.479 27.284 27.740 0.039 0.000 2.338 915 C HN 0.547 nan 8.230 nan 0.000 0.521 916 T N 1.134 115.711 114.554 0.038 0.000 2.853 916 T HA 0.106 4.456 4.350 -0.000 0.000 0.298 916 T C 1.328 176.067 174.700 0.066 0.000 0.978 916 T CA -0.361 61.755 62.100 0.027 0.000 1.152 916 T CB 0.290 69.157 68.868 -0.002 0.000 0.914 916 T HN 0.530 nan 8.240 nan 0.000 0.539 917 I N 2.246 122.851 120.570 0.058 0.000 2.242 917 I HA -0.368 3.802 4.170 -0.000 0.000 0.242 917 I C 1.808 177.988 176.117 0.104 0.000 0.998 917 I CA 2.049 63.409 61.300 0.100 0.000 1.283 917 I CB -0.568 37.471 38.000 0.064 0.000 0.985 917 I HN 0.815 nan 8.210 nan 0.000 0.415 918 D N -0.361 120.084 120.400 0.075 0.000 2.190 918 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 918 D C 2.281 178.593 176.300 0.020 0.000 0.992 918 D CA 1.869 55.907 54.000 0.063 0.000 0.854 918 D CB -0.133 40.749 40.800 0.137 0.000 0.936 918 D HN 0.411 nan 8.370 nan 0.000 0.462 919 V N 0.291 120.241 119.914 0.060 0.000 2.446 919 V HA -0.198 3.922 4.120 -0.000 0.000 0.244 919 V C 2.112 178.232 176.094 0.043 0.000 1.039 919 V CA 0.778 63.080 62.300 0.002 0.000 1.045 919 V CB -0.513 31.352 31.823 0.070 0.000 0.681 919 V HN 0.117 nan 8.190 nan 0.000 0.459 920 Y N 0.231 120.517 120.300 -0.022 0.000 2.207 920 Y HA -0.253 4.297 4.550 0.000 0.000 0.287 920 Y C 2.367 178.214 175.900 -0.089 0.000 1.156 920 Y CA 1.614 59.700 58.100 -0.022 0.000 1.182 920 Y CB -0.166 38.302 38.460 0.013 0.000 0.979 920 Y HN 0.138 nan 8.280 nan 0.000 0.521 921 M N -0.407 119.095 119.600 -0.163 0.000 2.460 921 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 921 M C 2.035 178.145 176.300 -0.316 0.000 1.071 921 M CA 1.076 56.210 55.300 -0.277 0.000 1.096 921 M CB -0.931 31.596 32.600 -0.122 0.000 1.408 921 M HN 0.392 nan 8.290 nan 0.000 0.463 922 I N -0.762 119.643 120.570 -0.275 0.000 2.480 922 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 922 I C 2.189 178.098 176.117 -0.347 0.000 1.124 922 I CA 0.760 61.907 61.300 -0.254 0.000 1.444 922 I CB -0.174 37.697 38.000 -0.215 0.000 1.098 922 I HN 0.228 nan 8.210 nan 0.000 0.428 923 M N 0.025 119.362 119.600 -0.438 0.000 2.067 923 M HA -0.167 4.313 4.480 -0.000 0.000 0.260 923 M C 2.377 177.773 176.300 -1.506 0.000 1.069 923 M CA 1.533 56.356 55.300 -0.796 0.000 1.117 923 M CB -0.621 31.602 32.600 -0.628 0.000 1.334 923 M HN 0.010 nan 8.290 nan 0.000 0.407 924 V N 0.593 119.776 119.914 -1.218 0.000 2.490 924 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 924 V C 2.159 177.871 176.094 -0.637 0.000 1.061 924 V CA 1.665 63.390 62.300 -0.959 0.000 1.064 924 V CB -0.647 30.719 31.823 -0.762 0.000 0.670 924 V HN 0.427 nan 8.190 nan 0.000 0.461 925 K N -1.420 118.662 120.400 -0.529 0.000 2.525 925 K HA -0.015 4.305 4.320 -0.000 0.000 0.192 925 K C 1.587 177.990 176.600 -0.329 0.000 1.029 925 K CA 0.448 56.537 56.287 -0.330 0.000 1.029 925 K CB -0.136 32.219 32.500 -0.241 0.000 0.814 925 K HN 0.500 nan 8.250 nan 0.000 0.503 926 C N -0.121 118.844 119.300 -0.560 0.000 2.865 926 C HA 0.165 4.625 4.460 -0.000 0.000 0.280 926 C C 0.584 175.339 174.990 -0.393 0.000 1.255 926 C CA -0.637 58.116 59.018 -0.442 0.000 1.705 926 C CB -0.308 27.127 27.740 -0.508 0.000 2.080 926 C HN 0.573 nan 8.230 nan 0.000 0.591 927 W N 0.910 121.851 121.300 -0.598 0.000 2.937 927 W HA 0.466 5.126 4.660 -0.000 0.000 0.435 927 W C 0.100 176.325 176.519 -0.490 0.000 0.912 927 W CA -1.181 55.439 57.345 -1.209 0.000 2.209 927 W CB -1.317 27.380 29.460 -1.271 0.000 1.144 927 W HN 0.241 nan 8.180 nan 0.000 0.762 928 M N 0.709 120.328 119.600 0.031 0.000 2.242 928 M HA 0.088 4.568 4.480 -0.000 0.000 0.344 928 M C 1.541 178.025 176.300 0.306 0.000 1.140 928 M CA -0.162 55.215 55.300 0.128 0.000 1.160 928 M CB 1.437 34.075 32.600 0.062 0.000 1.491 928 M HN -0.234 nan 8.290 nan 0.000 0.459 929 I N 0.399 121.114 120.570 0.242 0.000 2.286 929 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 929 I C 0.557 176.779 176.117 0.175 0.000 1.115 929 I CA 1.368 62.806 61.300 0.230 0.000 1.392 929 I CB -0.737 37.350 38.000 0.145 0.000 1.065 929 I HN 0.605 nan 8.210 nan 0.000 0.418 930 D N 1.923 122.404 120.400 0.135 0.000 2.494 930 D HA 0.305 4.945 4.640 -0.000 0.000 0.217 930 D C 1.447 177.813 176.300 0.109 0.000 1.153 930 D CA 0.147 54.207 54.000 0.100 0.000 0.954 930 D CB 1.420 42.260 40.800 0.067 0.000 1.034 930 D HN 0.060 nan 8.370 nan 0.000 0.518 931 A N 3.588 126.486 122.820 0.130 0.000 1.923 931 A HA -0.279 4.041 4.320 -0.000 0.000 0.222 931 A C 1.718 179.360 177.584 0.096 0.000 1.258 931 A CA 1.990 54.110 52.037 0.138 0.000 0.670 931 A CB -0.379 18.694 19.000 0.121 0.000 0.834 931 A HN 0.637 nan 8.150 nan 0.000 0.470 932 D N -0.756 119.686 120.400 0.071 0.000 2.403 932 D HA -0.027 4.613 4.640 -0.000 0.000 0.227 932 D C 1.101 177.420 176.300 0.032 0.000 0.995 932 D CA 1.172 55.201 54.000 0.050 0.000 0.928 932 D CB -0.218 40.606 40.800 0.041 0.000 0.887 932 D HN 0.379 nan 8.370 nan 0.000 0.529 933 S N -0.601 115.121 115.700 0.036 0.000 2.523 933 S HA 0.111 4.581 4.470 -0.000 0.000 0.217 933 S C 0.690 175.287 174.600 -0.005 0.000 0.996 933 S CA -0.545 57.663 58.200 0.014 0.000 0.921 933 S CB 0.725 63.937 63.200 0.020 0.000 0.829 933 S HN 0.211 nan 8.310 nan 0.000 0.495 934 R N 2.111 122.616 120.500 0.008 0.000 2.539 934 R HA 0.289 4.629 4.340 -0.000 0.000 0.275 934 R C -2.814 173.440 176.300 -0.076 0.000 1.077 934 R CA -1.686 54.397 56.100 -0.028 0.000 1.097 934 R CB -0.310 30.005 30.300 0.024 0.000 1.018 934 R HN 0.013 nan 8.270 nan 0.000 0.483 935 P HA -0.074 nan 4.420 nan 0.000 0.264 935 P C -0.704 176.462 177.300 -0.224 0.000 1.183 935 P CA 0.496 63.505 63.100 -0.151 0.000 0.763 935 P CB 0.478 32.082 31.700 -0.160 0.000 0.807 936 K N 2.085 122.382 120.400 -0.172 0.000 2.107 936 K HA 0.221 4.541 4.320 -0.000 0.000 0.251 936 K C 0.971 177.424 176.600 -0.245 0.000 1.012 936 K CA -0.316 55.856 56.287 -0.192 0.000 0.920 936 K CB 0.160 32.614 32.500 -0.077 0.000 1.033 936 K HN 0.327 nan 8.250 nan 0.000 0.478 937 F N 1.388 121.293 119.950 -0.074 0.000 2.269 937 F HA -0.189 4.338 4.527 -0.000 0.000 0.301 937 F C 2.499 178.248 175.800 -0.086 0.000 1.082 937 F CA 1.152 59.076 58.000 -0.127 0.000 1.360 937 F CB -0.134 38.793 39.000 -0.122 0.000 1.041 937 F HN 0.576 nan 8.300 nan 0.000 0.512 938 R N 0.743 121.296 120.500 0.088 0.000 2.081 938 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 938 R C 1.639 177.953 176.300 0.023 0.000 1.131 938 R CA 1.704 57.835 56.100 0.051 0.000 0.960 938 R CB -0.811 29.505 30.300 0.027 0.000 0.856 938 R HN 0.197 nan 8.270 nan 0.000 0.436 939 E N 1.216 121.410 120.200 -0.011 0.000 2.110 939 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 939 E C 2.251 178.846 176.600 -0.008 0.000 0.988 939 E CA 1.116 57.500 56.400 -0.026 0.000 0.804 939 E CB -0.201 29.466 29.700 -0.056 0.000 0.745 939 E HN 0.414 nan 8.360 nan 0.000 0.458 940 L N 0.471 121.697 121.223 0.005 0.000 1.988 940 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 940 L C 2.605 179.599 176.870 0.206 0.000 1.071 940 L CA 0.886 55.792 54.840 0.110 0.000 0.744 940 L CB -0.474 41.596 42.059 0.019 0.000 0.893 940 L HN 0.044 nan 8.230 nan 0.000 0.433 941 I N -0.190 120.462 120.570 0.136 0.000 2.229 941 I HA -0.388 3.782 4.170 -0.000 0.000 0.250 941 I C 2.352 178.539 176.117 0.116 0.000 1.096 941 I CA 1.665 63.042 61.300 0.128 0.000 1.358 941 I CB -0.245 37.803 38.000 0.081 0.000 1.047 941 I HN 0.241 nan 8.210 nan 0.000 0.422 942 I N -0.123 120.487 120.570 0.067 0.000 2.130 942 I HA -0.207 3.963 4.170 -0.000 0.000 0.234 942 I C 2.492 178.603 176.117 -0.009 0.000 1.067 942 I CA 0.958 62.272 61.300 0.023 0.000 1.339 942 I CB -0.517 37.482 38.000 -0.002 0.000 1.073 942 I HN 0.125 nan 8.210 nan 0.000 0.405 943 E N 0.505 120.674 120.200 -0.052 0.000 2.253 943 E HA -0.255 4.095 4.350 -0.000 0.000 0.202 943 E C 1.921 178.349 176.600 -0.287 0.000 1.014 943 E CA 1.697 57.988 56.400 -0.182 0.000 0.823 943 E CB -0.252 29.311 29.700 -0.229 0.000 0.736 943 E HN 0.429 nan 8.360 nan 0.000 0.478 944 F N -0.296 119.610 119.950 -0.074 0.000 2.446 944 F HA 0.058 4.585 4.527 -0.000 0.000 0.292 944 F C 2.486 178.241 175.800 -0.075 0.000 1.096 944 F CA 0.453 58.414 58.000 -0.065 0.000 1.438 944 F CB 0.128 39.142 39.000 0.024 0.000 1.107 944 F HN -0.158 nan 8.300 nan 0.000 0.546 945 S N -0.167 115.604 115.700 0.119 0.000 2.461 945 S HA -0.087 4.383 4.470 -0.000 0.000 0.228 945 S C 2.256 176.847 174.600 -0.014 0.000 1.005 945 S CA 1.156 59.389 58.200 0.054 0.000 0.942 945 S CB -0.358 62.867 63.200 0.042 0.000 0.776 945 S HN 0.395 nan 8.310 nan 0.000 0.514 946 K N 0.829 121.188 120.400 -0.068 0.000 2.432 946 K HA 0.237 4.557 4.320 -0.000 0.000 0.196 946 K C 1.583 178.059 176.600 -0.208 0.000 1.038 946 K CA 0.829 57.047 56.287 -0.114 0.000 0.986 946 K CB -0.651 31.771 32.500 -0.130 0.000 0.782 946 K HN 0.458 nan 8.250 nan 0.000 0.485 947 M N -0.823 118.602 119.600 -0.292 0.000 2.461 947 M HA 0.228 4.708 4.480 -0.000 0.000 0.255 947 M C 2.410 178.654 176.300 -0.093 0.000 1.137 947 M CA 0.681 55.704 55.300 -0.461 0.000 1.086 947 M CB 0.721 32.874 32.600 -0.746 0.000 1.356 947 M HN 0.317 nan 8.290 nan 0.000 0.487 948 A N 0.480 123.279 122.820 -0.034 0.000 2.167 948 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 948 A C 1.949 179.535 177.584 0.002 0.000 1.151 948 A CA 0.860 52.900 52.037 0.005 0.000 0.735 948 A CB -0.440 18.567 19.000 0.013 0.000 0.802 948 A HN 0.405 nan 8.150 nan 0.000 0.467 949 R N -0.702 119.802 120.500 0.007 0.000 2.299 949 R HA 0.042 4.382 4.340 -0.000 0.000 0.197 949 R C -0.149 176.173 176.300 0.037 0.000 0.971 949 R CA 0.823 56.931 56.100 0.014 0.000 1.030 949 R CB 0.269 30.575 30.300 0.010 0.000 0.932 949 R HN 0.308 nan 8.270 nan 0.000 0.477 950 D N -0.681 119.766 120.400 0.079 0.000 3.453 950 D HA 0.054 4.694 4.640 -0.000 0.000 0.312 950 D C -2.015 174.375 176.300 0.150 0.000 1.349 950 D CA -1.265 52.795 54.000 0.099 0.000 0.739 950 D CB 0.731 41.608 40.800 0.128 0.000 1.312 950 D HN -0.137 nan 8.370 nan 0.000 0.628 951 P HA -0.266 nan 4.420 nan 0.000 0.218 951 P C 1.407 178.763 177.300 0.093 0.000 1.165 951 P CA 1.288 64.448 63.100 0.101 0.000 0.922 951 P CB 0.283 31.993 31.700 0.016 0.000 0.794 952 Q N -1.083 118.736 119.800 0.032 0.000 2.458 952 Q HA -0.179 4.161 4.340 -0.000 0.000 0.215 952 Q C 2.343 178.319 176.000 -0.039 0.000 0.989 952 Q CA 1.033 56.836 55.803 -0.000 0.000 0.895 952 Q CB -0.374 28.355 28.738 -0.016 0.000 0.934 952 Q HN 0.261 nan 8.270 nan 0.000 0.475 953 R N -1.247 119.212 120.500 -0.068 0.000 2.280 953 R HA -0.016 4.324 4.340 -0.000 0.000 0.195 953 R C 0.607 176.593 176.300 -0.523 0.000 0.935 953 R CA 0.555 56.484 56.100 -0.285 0.000 1.033 953 R CB 0.479 30.561 30.300 -0.365 0.000 0.964 953 R HN 0.245 nan 8.270 nan 0.000 0.489 954 Y N -1.305 118.981 120.300 -0.023 0.000 2.430 954 Y HA 0.324 4.874 4.550 0.000 0.000 0.254 954 Y C 0.005 175.896 175.900 -0.015 0.000 1.088 954 Y CA -0.203 57.882 58.100 -0.026 0.000 1.267 954 Y CB 0.980 39.416 38.460 -0.039 0.000 1.204 954 Y HN -0.161 nan 8.280 nan 0.000 0.515 955 L N 0.712 121.992 121.223 0.094 0.000 2.362 955 L HA 0.531 4.871 4.340 -0.000 0.000 0.275 955 L C -1.002 175.883 176.870 0.024 0.000 0.998 955 L CA -0.961 53.913 54.840 0.056 0.000 0.820 955 L CB 2.477 44.574 42.059 0.062 0.000 1.270 955 L HN -0.328 nan 8.230 nan 0.000 0.415 956 V N 4.960 124.884 119.914 0.017 0.000 2.217 956 V HA 0.360 4.480 4.120 -0.000 0.000 0.264 956 V C 0.177 176.293 176.094 0.036 0.000 1.107 956 V CA -0.147 62.160 62.300 0.012 0.000 0.913 956 V CB 0.456 32.277 31.823 -0.003 0.000 1.153 956 V HN 0.496 nan 8.190 nan 0.000 0.469 957 I N 2.811 123.413 120.570 0.053 0.000 2.336 957 I HA 0.324 4.494 4.170 -0.000 0.000 0.292 957 I C 0.531 176.679 176.117 0.052 0.000 0.991 957 I CA -0.337 61.015 61.300 0.087 0.000 1.227 957 I CB 1.683 39.761 38.000 0.130 0.000 1.366 957 I HN 0.538 nan 8.210 nan 0.000 0.466 958 Q N 5.373 125.199 119.800 0.044 0.000 2.271 958 Q HA 0.221 4.561 4.340 -0.000 0.000 0.273 958 Q C 0.721 176.729 176.000 0.013 0.000 1.051 958 Q CA 0.584 56.399 55.803 0.020 0.000 0.901 958 Q CB 0.586 29.332 28.738 0.013 0.000 1.174 958 Q HN 0.972 nan 8.270 nan 0.000 0.385 959 G N 4.172 112.976 108.800 0.008 0.000 2.291 959 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.271 959 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.271 959 G C 0.276 175.181 174.900 0.009 0.000 1.099 959 G CA 0.108 45.210 45.100 0.004 0.000 0.919 959 G HN 0.849 nan 8.290 nan 0.000 0.496 960 D N -0.250 120.156 120.400 0.011 0.000 2.137 960 D HA -0.048 4.592 4.640 -0.000 0.000 0.202 960 D C 2.001 178.302 176.300 0.001 0.000 0.970 960 D CA 0.862 54.870 54.000 0.013 0.000 0.837 960 D CB 0.178 40.984 40.800 0.011 0.000 0.981 960 D HN 0.466 nan 8.370 nan 0.000 0.475 961 E N -0.190 120.008 120.200 -0.004 0.000 2.331 961 E HA -0.152 4.198 4.350 -0.000 0.000 0.199 961 E C 0.849 177.447 176.600 -0.004 0.000 1.008 961 E CA 0.638 57.032 56.400 -0.009 0.000 0.843 961 E CB -0.142 29.552 29.700 -0.009 0.000 0.761 961 E HN 0.280 nan 8.360 nan 0.000 0.507 962 R N 0.590 121.092 120.500 0.002 0.000 2.547 962 R HA 0.580 4.920 4.340 -0.000 0.000 0.280 962 R C -0.204 176.106 176.300 0.016 0.000 1.630 962 R CA -0.178 55.926 56.100 0.007 0.000 1.470 962 R CB -0.234 30.069 30.300 0.005 0.000 1.178 962 R HN -0.025 nan 8.270 nan 0.000 0.591 963 M N 0.803 120.418 119.600 0.025 0.000 2.322 963 M HA 0.640 5.120 4.480 -0.000 0.000 0.285 963 M C -0.636 175.708 176.300 0.073 0.000 1.119 963 M CA -0.775 54.553 55.300 0.047 0.000 0.953 963 M CB 2.445 35.078 32.600 0.055 0.000 1.701 963 M HN 0.853 nan 8.290 nan 0.000 0.479 964 H N 1.801 120.924 119.070 0.088 0.000 2.996 964 H HA 0.952 5.508 4.556 -0.000 0.000 0.368 964 H C -2.205 173.194 175.328 0.118 0.000 1.185 964 H CA -0.769 55.347 56.048 0.112 0.000 1.160 964 H CB 1.947 31.758 29.762 0.081 0.000 1.820 964 H HN 0.772 nan 8.280 nan 0.000 0.547 965 L N 1.598 122.902 121.223 0.134 0.000 2.309 965 L HA 0.604 4.944 4.340 -0.000 0.000 0.261 965 L C -1.599 175.322 176.870 0.085 0.000 1.021 965 L CA -1.814 53.081 54.840 0.091 0.000 0.823 965 L CB 1.815 43.897 42.059 0.039 0.000 1.366 965 L HN 0.711 nan 8.230 nan 0.000 0.423 982 D N 1.066 121.459 120.400 -0.012 0.000 2.010 982 D HA 0.599 5.239 4.640 -0.000 0.000 0.056 982 D C 1.019 177.312 176.300 -0.011 0.000 1.444 982 D CA 0.755 54.748 54.000 -0.012 0.000 0.983 982 D CB -0.785 40.010 40.800 -0.009 0.000 2.961 982 D HN 1.588 nan 8.370 nan 0.000 0.194 983 M N 0.520 120.114 119.600 -0.010 0.000 7.319 983 M HA -0.036 4.444 4.480 -0.000 0.000 0.218 983 M C -1.148 175.144 176.300 -0.012 0.000 0.480 983 M CA 1.567 56.861 55.300 -0.010 0.000 1.311 983 M CB -1.992 30.601 32.600 -0.012 0.000 0.421 983 M HN 0.946 nan 8.290 nan 0.000 0.206 984 D N 0.045 120.436 120.400 -0.015 0.000 2.433 984 D HA 0.624 5.264 4.640 -0.000 0.000 0.236 984 D C -0.169 176.116 176.300 -0.025 0.000 1.026 984 D CA -0.063 53.927 54.000 -0.017 0.000 0.884 984 D CB 1.863 42.654 40.800 -0.014 0.000 1.384 984 D HN 0.640 nan 8.370 nan 0.000 0.477 985 D N -0.379 120.003 120.400 -0.029 0.000 3.097 985 D HA -0.116 4.524 4.640 -0.000 0.000 0.209 985 D C -0.616 175.652 176.300 -0.053 0.000 1.054 985 D CA 0.246 54.221 54.000 -0.042 0.000 0.974 985 D CB -1.115 39.657 40.800 -0.046 0.000 1.073 985 D HN 0.276 nan 8.370 nan 0.000 0.437 986 V N 1.781 121.671 119.914 -0.040 0.000 2.372 986 V HA 0.230 4.350 4.120 -0.000 0.000 0.261 986 V C 0.613 176.684 176.094 -0.040 0.000 1.055 986 V CA -0.172 62.103 62.300 -0.040 0.000 0.930 986 V CB 1.395 33.203 31.823 -0.025 0.000 1.031 986 V HN -0.063 nan 8.190 nan 0.000 0.479 987 V N 4.852 124.731 119.914 -0.059 0.000 2.532 987 V HA 0.330 4.450 4.120 -0.000 0.000 0.295 987 V C 0.088 176.166 176.094 -0.026 0.000 1.041 987 V CA -0.736 61.536 62.300 -0.046 0.000 0.926 987 V CB 2.106 33.886 31.823 -0.072 0.000 0.992 987 V HN 0.857 nan 8.190 nan 0.000 0.457 988 D N 3.181 123.581 120.400 -0.001 0.000 2.350 988 D HA 0.327 4.967 4.640 -0.000 0.000 0.249 988 D C 1.112 177.433 176.300 0.036 0.000 1.119 988 D CA 0.404 54.413 54.000 0.015 0.000 0.886 988 D CB 1.942 42.752 40.800 0.016 0.000 1.195 988 D HN 0.595 nan 8.370 nan 0.000 0.437 989 A N 4.336 127.189 122.820 0.055 0.000 1.954 989 A HA -0.298 4.022 4.320 -0.000 0.000 0.222 989 A C 1.877 179.508 177.584 0.078 0.000 1.199 989 A CA 2.064 54.160 52.037 0.097 0.000 0.657 989 A CB -0.603 18.462 19.000 0.108 0.000 0.823 989 A HN 0.779 nan 8.150 nan 0.000 0.463 990 D N -0.726 119.701 120.400 0.045 0.000 2.116 990 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 990 D C 2.001 178.314 176.300 0.021 0.000 0.998 990 D CA 1.736 55.751 54.000 0.025 0.000 0.836 990 D CB -0.234 40.576 40.800 0.017 0.000 0.951 990 D HN 0.705 nan 8.370 nan 0.000 0.449 991 E N -0.823 119.396 120.200 0.031 0.000 2.106 991 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 991 E C 2.056 178.691 176.600 0.058 0.000 0.984 991 E CA 0.603 57.022 56.400 0.031 0.000 0.806 991 E CB -0.175 29.540 29.700 0.026 0.000 0.750 991 E HN 0.364 nan 8.360 nan 0.000 0.458 992 Y N 1.083 121.327 120.300 -0.094 0.000 2.220 992 Y HA 0.007 4.557 4.550 -0.000 0.000 0.291 992 Y C 0.882 176.710 175.900 -0.120 0.000 1.129 992 Y CA 0.778 58.790 58.100 -0.147 0.000 1.161 992 Y CB 0.145 38.447 38.460 -0.263 0.000 0.997 992 Y HN -0.153 nan 8.280 nan 0.000 0.522 993 L N 2.341 123.451 121.223 -0.189 0.000 2.389 993 L HA 0.213 4.553 4.340 -0.000 0.000 0.265 993 L C 0.028 176.820 176.870 -0.130 0.000 1.167 993 L CA -0.305 54.391 54.840 -0.240 0.000 1.045 993 L CB -0.253 41.748 42.059 -0.097 0.000 1.351 993 L HN 0.099 nan 8.230 nan 0.000 0.419 994 I N 0.000 120.484 120.570 -0.143 0.000 2.984 994 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 994 I CA 0.000 61.252 61.300 -0.081 0.000 1.566 994 I CB 0.000 37.955 38.000 -0.076 0.000 1.214 994 I HN 0.000 nan 8.210 nan 0.000 0.494