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 2i1y_1_A DATA FIRST_RESID 691 DATA SEQUENCE TGHMILAYME DHLRNRDRLA KEWQALCAYQ AEPNTCATAQ GEGNIKKNRH DATA SEQUENCE PDFLPYDHAR IKLKVESSPS RSDYINASPI IEHDPRMPAY IATQGPLSHT DATA SEQUENCE IADFWQMVWE SGCTVIVMLT PLVEDGVKQC DRYWPDEGAS LYHVYEVNLV DATA SEQUENCE SEHIWCEDFL VRSFYLKNVQ TQETRTLTQF HFLSWPAEGT PASTRPLLDF DATA SEQUENCE RRKVNKCYRG RSCPIIVHCS DGAGRTGTYI LIDMVLNRMA KGVKEIDIAA DATA SEQUENCE TLEHVRDQRP GLVRSKDQFE FALTAVAEEV NAILKAL 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 691 T HA 0.000 nan 4.350 nan 0.000 0.228 691 T C 0.000 174.709 174.700 0.016 0.000 1.109 691 T CA 0.000 62.125 62.100 0.041 0.000 1.349 691 T CB 0.000 68.914 68.868 0.077 0.000 0.612 692 G N -0.573 108.221 108.800 -0.009 0.000 2.719 692 G HA2 0.034 3.995 3.960 0.000 0.000 0.211 692 G HA3 0.034 3.995 3.960 0.000 0.000 0.211 692 G C 0.874 175.716 174.900 -0.096 0.000 1.140 692 G CA 0.272 45.321 45.100 -0.086 0.000 0.790 692 G HN 0.825 nan 8.290 nan 0.000 0.529 693 H N -0.449 118.616 119.070 -0.008 0.000 2.389 693 H HA 0.106 4.662 4.556 0.000 0.000 0.299 693 H C 2.386 177.720 175.328 0.009 0.000 1.081 693 H CA 1.520 57.567 56.048 -0.002 0.000 1.345 693 H CB 0.099 29.860 29.762 -0.003 0.000 1.393 693 H HN 0.264 nan 8.280 nan 0.000 0.520 694 M N 0.138 119.813 119.600 0.124 0.000 2.156 694 M HA -0.098 4.383 4.480 0.000 0.000 0.264 694 M C 1.696 178.042 176.300 0.076 0.000 1.067 694 M CA 1.685 57.035 55.300 0.083 0.000 1.131 694 M CB 0.004 32.634 32.600 0.050 0.000 1.368 694 M HN 0.261 nan 8.290 nan 0.000 0.416 695 I N 0.772 121.363 120.570 0.035 0.000 2.315 695 I HA -0.270 3.900 4.170 0.000 0.000 0.248 695 I C 2.337 178.498 176.117 0.072 0.000 1.117 695 I CA 0.621 61.936 61.300 0.024 0.000 1.404 695 I CB -0.381 37.597 38.000 -0.036 0.000 1.071 695 I HN 0.347 nan 8.210 nan 0.000 0.419 696 L N 1.075 122.316 121.223 0.029 0.000 2.083 696 L HA -0.110 4.230 4.340 0.000 0.000 0.209 696 L C 2.496 179.398 176.870 0.053 0.000 1.083 696 L CA 1.983 56.833 54.840 0.016 0.000 0.752 696 L CB -0.736 41.299 42.059 -0.040 0.000 0.899 696 L HN 0.175 nan 8.230 nan 0.000 0.433 697 A N -1.367 121.502 122.820 0.081 0.000 1.933 697 A HA -0.280 4.040 4.320 0.000 0.000 0.218 697 A C 2.299 179.942 177.584 0.099 0.000 1.175 697 A CA 1.733 53.819 52.037 0.081 0.000 0.628 697 A CB -1.162 17.889 19.000 0.086 0.000 0.814 697 A HN 0.626 nan 8.150 nan 0.000 0.444 698 Y N 0.315 120.623 120.300 0.014 0.000 2.181 698 Y HA -0.222 4.328 4.550 0.001 0.000 0.288 698 Y C 2.357 178.287 175.900 0.049 0.000 1.146 698 Y CA 2.305 60.420 58.100 0.024 0.000 1.164 698 Y CB -0.221 38.252 38.460 0.021 0.000 0.982 698 Y HN 0.279 nan 8.280 nan 0.000 0.515 699 M N -0.580 119.136 119.600 0.194 0.000 2.254 699 M HA -0.151 4.329 4.480 0.000 0.000 0.265 699 M C 1.898 178.197 176.300 -0.002 0.000 1.066 699 M CA 1.642 57.002 55.300 0.100 0.000 1.123 699 M CB -0.337 32.292 32.600 0.049 0.000 1.388 699 M HN 0.274 nan 8.290 nan 0.000 0.425 700 E N 0.603 120.799 120.200 -0.007 0.000 2.072 700 E HA -0.190 4.160 4.350 0.000 0.000 0.191 700 E C 1.778 178.359 176.600 -0.032 0.000 0.985 700 E CA 0.966 57.349 56.400 -0.028 0.000 0.801 700 E CB -0.061 29.629 29.700 -0.017 0.000 0.750 700 E HN 0.419 nan 8.360 nan 0.000 0.452 701 D N 0.180 120.551 120.400 -0.048 0.000 2.123 701 D HA -0.221 4.420 4.640 0.000 0.000 0.196 701 D C 1.818 178.074 176.300 -0.074 0.000 0.992 701 D CA 1.175 55.128 54.000 -0.078 0.000 0.833 701 D CB -0.024 40.700 40.800 -0.127 0.000 0.954 701 D HN 0.324 nan 8.370 nan 0.000 0.455 702 H N -0.098 118.830 119.070 -0.237 0.000 2.352 702 H HA -0.088 4.468 4.556 0.000 0.000 0.299 702 H C 2.559 177.816 175.328 -0.118 0.000 1.097 702 H CA 0.970 56.895 56.048 -0.204 0.000 1.311 702 H CB 0.065 29.691 29.762 -0.226 0.000 1.377 702 H HN 0.113 nan 8.280 nan 0.000 0.504 703 L N -0.130 121.105 121.223 0.019 0.000 2.093 703 L HA -0.136 4.204 4.340 0.000 0.000 0.208 703 L C 2.579 179.440 176.870 -0.015 0.000 1.085 703 L CA 1.013 55.823 54.840 -0.050 0.000 0.755 703 L CB -0.134 41.869 42.059 -0.093 0.000 0.904 703 L HN 0.177 nan 8.230 nan 0.000 0.435 704 R N -0.226 120.267 120.500 -0.011 0.000 2.235 704 R HA -0.051 4.289 4.340 0.000 0.000 0.213 704 R C 0.701 177.003 176.300 0.003 0.000 1.059 704 R CA 0.270 56.364 56.100 -0.009 0.000 0.997 704 R CB -0.242 30.048 30.300 -0.016 0.000 0.884 704 R HN 0.120 nan 8.270 nan 0.000 0.462 705 N N 0.935 119.646 118.700 0.018 0.000 2.719 705 N HA 0.065 4.805 4.740 0.000 0.000 0.243 705 N C 0.064 175.606 175.510 0.052 0.000 1.104 705 N CA 0.066 53.127 53.050 0.019 0.000 0.981 705 N CB 0.361 38.841 38.487 -0.012 0.000 1.290 705 N HN 0.064 nan 8.380 nan 0.000 0.513 706 R N 0.808 121.333 120.500 0.042 0.000 2.193 706 R HA -0.001 4.339 4.340 0.000 0.000 0.213 706 R C 0.218 176.560 176.300 0.069 0.000 1.055 706 R CA 0.683 56.816 56.100 0.055 0.000 0.995 706 R CB 0.400 30.722 30.300 0.036 0.000 0.893 706 R HN 0.451 nan 8.270 nan 0.000 0.459 707 D N 0.328 120.761 120.400 0.054 0.000 2.149 707 D HA -0.148 4.492 4.640 0.000 0.000 0.201 707 D C 1.786 178.129 176.300 0.071 0.000 0.972 707 D CA 0.883 54.917 54.000 0.056 0.000 0.835 707 D CB -0.151 40.670 40.800 0.035 0.000 0.966 707 D HN 0.155 nan 8.370 nan 0.000 0.476 708 R N 0.314 120.852 120.500 0.064 0.000 2.066 708 R HA -0.118 4.222 4.340 0.000 0.000 0.232 708 R C 2.028 178.431 176.300 0.171 0.000 1.131 708 R CA 0.694 56.837 56.100 0.071 0.000 0.955 708 R CB -0.230 30.063 30.300 -0.011 0.000 0.851 708 R HN 0.010 nan 8.270 nan 0.000 0.432 709 L N 0.983 122.338 121.223 0.219 0.000 1.997 709 L HA -0.194 4.146 4.340 0.000 0.000 0.216 709 L C 2.567 179.607 176.870 0.285 0.000 1.074 709 L CA 2.285 57.302 54.840 0.296 0.000 0.763 709 L CB -1.385 40.795 42.059 0.201 0.000 0.890 709 L HN 0.351 nan 8.230 nan 0.000 0.434 710 A N -1.446 121.493 122.820 0.198 0.000 1.933 710 A HA -0.235 4.085 4.320 0.000 0.000 0.218 710 A C 2.405 180.106 177.584 0.196 0.000 1.175 710 A CA 1.902 54.056 52.037 0.196 0.000 0.628 710 A CB -0.379 18.700 19.000 0.132 0.000 0.814 710 A HN 0.338 nan 8.150 nan 0.000 0.444 711 K N -0.292 120.199 120.400 0.153 0.000 2.116 711 K HA -0.008 4.312 4.320 0.000 0.000 0.203 711 K C 1.953 178.620 176.600 0.111 0.000 1.052 711 K CA 1.266 57.620 56.287 0.111 0.000 0.952 711 K CB -0.107 32.440 32.500 0.078 0.000 0.729 711 K HN 0.618 nan 8.250 nan 0.000 0.446 712 E N -0.342 119.956 120.200 0.163 0.000 2.058 712 E HA -0.234 4.116 4.350 0.000 0.000 0.194 712 E C 1.666 178.301 176.600 0.057 0.000 0.997 712 E CA 1.151 57.639 56.400 0.147 0.000 0.801 712 E CB -0.213 29.673 29.700 0.310 0.000 0.746 712 E HN 0.451 nan 8.360 nan 0.000 0.450 713 W N 1.947 123.197 121.300 -0.084 0.000 2.358 713 W HA -0.228 4.432 4.660 0.000 0.000 0.303 713 W C 2.157 178.626 176.519 -0.082 0.000 1.208 713 W CA 1.388 58.634 57.345 -0.165 0.000 1.274 713 W CB -0.089 29.336 29.460 -0.059 0.000 1.138 713 W HN 0.160 nan 8.180 nan 0.000 0.515 714 Q N 0.481 120.278 119.800 -0.006 0.000 2.077 714 Q HA -0.236 4.105 4.340 0.000 0.000 0.206 714 Q C 2.386 178.300 176.000 -0.145 0.000 0.989 714 Q CA 2.446 58.197 55.803 -0.087 0.000 0.853 714 Q CB -0.521 28.230 28.738 0.022 0.000 0.907 714 Q HN 0.242 nan 8.270 nan 0.000 0.418 715 A N 0.308 123.075 122.820 -0.090 0.000 1.972 715 A HA -0.154 4.166 4.320 0.000 0.000 0.219 715 A C 1.979 179.492 177.584 -0.117 0.000 1.169 715 A CA 1.096 53.091 52.037 -0.070 0.000 0.635 715 A CB -0.494 18.493 19.000 -0.022 0.000 0.810 715 A HN 0.432 nan 8.150 nan 0.000 0.446 716 L N -1.286 119.778 121.223 -0.265 0.000 2.179 716 L HA -0.140 4.201 4.340 0.000 0.000 0.208 716 L C 2.427 179.046 176.870 -0.419 0.000 1.096 716 L CA 0.649 55.276 54.840 -0.356 0.000 0.779 716 L CB -0.327 41.402 42.059 -0.550 0.000 0.922 716 L HN 0.460 nan 8.230 nan 0.000 0.443 717 C N -0.284 118.662 119.300 -0.590 0.000 2.419 717 C HA -0.058 4.402 4.460 0.000 0.000 0.281 717 C C 2.658 177.523 174.990 -0.208 0.000 1.336 717 C CA 0.816 59.557 59.018 -0.462 0.000 1.770 717 C CB -1.034 26.424 27.740 -0.470 0.000 1.929 717 C HN 0.571 nan 8.230 nan 0.000 0.509 718 A N -1.896 120.838 122.820 -0.144 0.000 2.308 718 A HA 0.200 4.520 4.320 0.000 0.000 0.217 718 A C 0.453 178.020 177.584 -0.028 0.000 1.216 718 A CA -0.151 51.842 52.037 -0.072 0.000 0.864 718 A CB -0.424 18.542 19.000 -0.055 0.000 0.902 718 A HN 0.581 nan 8.150 nan 0.000 0.499 719 Y N 0.915 121.138 120.300 -0.128 0.000 2.442 719 Y HA 0.392 4.942 4.550 0.000 0.000 0.330 719 Y C 0.302 176.174 175.900 -0.048 0.000 1.129 719 Y CA 0.265 58.315 58.100 -0.083 0.000 1.365 719 Y CB 0.317 38.724 38.460 -0.088 0.000 1.233 719 Y HN 0.364 nan 8.280 nan 0.000 0.529 720 Q N 4.806 124.162 119.800 -0.741 0.000 2.304 720 Q HA 0.678 5.018 4.340 0.000 0.000 0.270 720 Q C -1.173 174.412 176.000 -0.692 0.000 1.035 720 Q CA -0.883 54.617 55.803 -0.506 0.000 0.781 720 Q CB 1.532 30.105 28.738 -0.275 0.000 1.261 720 Q HN 0.909 nan 8.270 nan 0.000 0.444 721 A N 3.138 125.725 122.820 -0.388 0.000 2.346 721 A HA 0.382 4.702 4.320 0.000 0.000 0.252 721 A C -0.417 177.010 177.584 -0.261 0.000 1.089 721 A CA -0.043 51.831 52.037 -0.272 0.000 0.797 721 A CB 0.640 19.581 19.000 -0.098 0.000 1.047 721 A HN 0.713 nan 8.150 nan 0.000 0.494 722 E N 0.999 121.060 120.200 -0.233 0.000 2.316 722 E HA 0.391 4.741 4.350 0.000 0.000 0.254 722 E C -2.444 173.978 176.600 -0.297 0.000 0.902 722 E CA -1.278 54.987 56.400 -0.225 0.000 0.801 722 E CB 1.570 31.174 29.700 -0.161 0.000 1.270 722 E HN 0.605 nan 8.360 nan 0.000 0.414 723 P HA 0.387 nan 4.420 nan 0.000 0.282 723 P C -0.104 176.981 177.300 -0.358 0.000 1.287 723 P CA -0.459 62.457 63.100 -0.306 0.000 0.792 723 P CB 0.815 32.370 31.700 -0.242 0.000 1.163 724 N N -4.032 114.539 118.700 -0.215 0.000 2.217 724 N HA 0.065 4.806 4.740 0.000 0.000 0.239 724 N C -0.471 175.111 175.510 0.120 0.000 1.330 724 N CA -0.444 52.505 53.050 -0.169 0.000 0.838 724 N CB -0.211 38.248 38.487 -0.046 0.000 1.287 724 N HN 0.287 nan 8.380 nan 0.000 0.498 725 T N -0.113 114.498 114.554 0.095 0.000 2.884 725 T HA 0.238 4.588 4.350 0.000 0.000 0.298 725 T C -0.114 174.701 174.700 0.191 0.000 0.998 725 T CA -0.089 62.084 62.100 0.121 0.000 1.124 725 T CB 0.319 69.226 68.868 0.064 0.000 0.931 725 T HN 0.407 nan 8.240 nan 0.000 0.531 726 C N 4.915 124.297 119.300 0.137 0.000 2.660 726 C HA 0.557 5.018 4.460 0.000 0.000 0.265 726 C C 2.064 177.088 174.990 0.056 0.000 1.573 726 C CA -0.471 58.613 59.018 0.110 0.000 1.751 726 C CB -1.566 26.219 27.740 0.075 0.000 3.033 726 C HN 1.035 nan 8.230 nan 0.000 0.511 727 A N 0.920 123.769 122.820 0.049 0.000 1.898 727 A HA -0.112 4.208 4.320 0.000 0.000 0.216 727 A C 2.196 179.777 177.584 -0.006 0.000 1.181 727 A CA 2.490 54.538 52.037 0.017 0.000 0.620 727 A CB -0.649 18.362 19.000 0.019 0.000 0.819 727 A HN 0.500 nan 8.150 nan 0.000 0.442 728 T N 0.367 114.928 114.554 0.011 0.000 2.746 728 T HA -0.038 4.312 4.350 0.000 0.000 0.267 728 T C 2.215 176.842 174.700 -0.122 0.000 1.039 728 T CA 1.592 63.682 62.100 -0.017 0.000 1.142 728 T CB -0.453 68.445 68.868 0.050 0.000 0.866 728 T HN 0.595 nan 8.240 nan 0.000 0.444 729 A N 1.056 123.837 122.820 -0.065 0.000 1.972 729 A HA -0.139 4.181 4.320 0.000 0.000 0.219 729 A C 2.162 179.620 177.584 -0.209 0.000 1.169 729 A CA 1.434 53.367 52.037 -0.175 0.000 0.635 729 A CB -0.538 18.528 19.000 0.109 0.000 0.810 729 A HN 0.532 nan 8.150 nan 0.000 0.446 730 Q N -0.493 119.244 119.800 -0.105 0.000 2.424 730 Q HA 0.129 4.470 4.340 0.000 0.000 0.204 730 Q C 1.143 177.088 176.000 -0.092 0.000 0.933 730 Q CA 0.042 55.797 55.803 -0.079 0.000 0.929 730 Q CB 0.009 28.723 28.738 -0.039 0.000 1.037 730 Q HN 0.648 nan 8.270 nan 0.000 0.511 731 G N 1.016 109.745 108.800 -0.118 0.000 2.614 731 G HA2 -0.133 3.827 3.960 0.000 0.000 0.239 731 G HA3 -0.133 3.827 3.960 0.000 0.000 0.239 731 G C 0.633 175.469 174.900 -0.106 0.000 1.240 731 G CA -0.254 44.786 45.100 -0.100 0.000 0.842 731 G HN 0.233 nan 8.290 nan 0.000 0.584 732 E N 1.304 121.462 120.200 -0.070 0.000 2.110 732 E HA -0.116 4.234 4.350 0.000 0.000 0.193 732 E C 2.292 178.857 176.600 -0.057 0.000 0.988 732 E CA 1.581 57.948 56.400 -0.055 0.000 0.804 732 E CB -0.778 28.900 29.700 -0.037 0.000 0.745 732 E HN 0.517 nan 8.360 nan 0.000 0.458 733 G N 0.770 109.532 108.800 -0.063 0.000 2.448 733 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 733 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 733 G C 1.455 176.313 174.900 -0.071 0.000 1.127 733 G CA 0.702 45.772 45.100 -0.051 0.000 0.766 733 G HN 0.249 nan 8.290 nan 0.000 0.552 734 N N 0.343 118.946 118.700 -0.162 0.000 2.325 734 N HA 0.025 4.765 4.740 0.000 0.000 0.182 734 N C 2.140 177.544 175.510 -0.176 0.000 1.088 734 N CA 0.528 53.401 53.050 -0.294 0.000 0.879 734 N CB 0.119 38.138 38.487 -0.780 0.000 0.983 734 N HN 0.549 nan 8.380 nan 0.000 0.471 735 I N -0.584 119.927 120.570 -0.098 0.000 2.361 735 I HA -0.117 4.054 4.170 0.000 0.000 0.251 735 I C 1.870 178.006 176.117 0.031 0.000 1.133 735 I CA 1.552 62.830 61.300 -0.037 0.000 1.413 735 I CB -0.221 37.761 38.000 -0.031 0.000 1.073 735 I HN -0.182 nan 8.210 nan 0.000 0.424 736 K N 0.844 121.280 120.400 0.059 0.000 2.432 736 K HA 0.060 4.381 4.320 0.000 0.000 0.196 736 K C 1.591 178.381 176.600 0.317 0.000 1.038 736 K CA 0.568 56.941 56.287 0.145 0.000 0.986 736 K CB 0.101 32.651 32.500 0.084 0.000 0.782 736 K HN 0.375 nan 8.250 nan 0.000 0.485 737 K N 0.159 120.680 120.400 0.202 0.000 2.374 737 K HA 0.084 4.404 4.320 0.000 0.000 0.196 737 K C -0.291 176.398 176.600 0.150 0.000 1.023 737 K CA 0.015 56.404 56.287 0.170 0.000 1.103 737 K CB 0.399 33.060 32.500 0.268 0.000 0.848 737 K HN 0.063 nan 8.250 nan 0.000 0.528 738 N N 1.213 120.005 118.700 0.152 0.000 2.430 738 N HA 0.106 4.846 4.740 0.000 0.000 0.292 738 N C 0.349 175.922 175.510 0.105 0.000 1.051 738 N CA -0.117 53.016 53.050 0.137 0.000 0.917 738 N CB 1.889 40.462 38.487 0.143 0.000 1.164 738 N HN 0.008 nan 8.380 nan 0.000 0.484 739 R N 0.518 121.077 120.500 0.099 0.000 2.093 739 R HA -0.025 4.315 4.340 0.000 0.000 0.224 739 R C -0.125 176.261 176.300 0.144 0.000 1.101 739 R CA 1.141 57.299 56.100 0.096 0.000 0.979 739 R CB 0.243 30.587 30.300 0.073 0.000 0.877 739 R HN 0.549 nan 8.270 nan 0.000 0.441 740 H N -0.656 118.475 119.070 0.101 0.000 2.840 740 H HA 0.238 4.794 4.556 0.000 0.000 0.340 740 H C -2.263 173.121 175.328 0.094 0.000 1.004 740 H CA -2.443 53.686 56.048 0.136 0.000 1.288 740 H CB 2.517 32.442 29.762 0.273 0.000 1.607 740 H HN -0.101 nan 8.280 nan 0.000 0.522 741 P HA -0.071 nan 4.420 nan 0.000 0.222 741 P C 0.517 177.850 177.300 0.055 0.000 1.147 741 P CA 0.975 64.139 63.100 0.106 0.000 0.790 741 P CB 0.556 32.271 31.700 0.025 0.000 0.780 742 D N -1.942 118.501 120.400 0.071 0.000 2.349 742 D HA 0.051 4.691 4.640 0.000 0.000 0.215 742 D C -0.102 175.699 176.300 -0.832 0.000 1.016 742 D CA 0.560 54.295 54.000 -0.442 0.000 0.870 742 D CB -0.088 40.311 40.800 -0.669 0.000 0.917 742 D HN 0.218 nan 8.370 nan 0.000 0.524 743 F N 1.289 121.219 119.950 -0.032 0.000 2.443 743 F HA 0.411 4.938 4.527 0.000 0.000 0.369 743 F C 0.037 175.804 175.800 -0.054 0.000 1.090 743 F CA -0.544 57.397 58.000 -0.099 0.000 1.129 743 F CB 0.841 39.731 39.000 -0.184 0.000 1.367 743 F HN -0.370 nan 8.300 nan 0.000 0.465 744 L N 3.536 124.778 121.223 0.031 0.000 2.327 744 L HA 0.658 4.998 4.340 0.000 0.000 0.258 744 L C -2.516 174.308 176.870 -0.077 0.000 1.024 744 L CA -2.343 52.508 54.840 0.018 0.000 0.825 744 L CB 3.163 45.231 42.059 0.015 0.000 1.386 744 L HN 0.126 nan 8.230 nan 0.000 0.417 745 P HA 0.171 nan 4.420 nan 0.000 0.284 745 P C -1.209 176.039 177.300 -0.086 0.000 1.253 745 P CA -0.345 62.685 63.100 -0.116 0.000 0.800 745 P CB 0.366 32.032 31.700 -0.057 0.000 0.961 746 Y N 0.876 121.117 120.300 -0.098 0.000 2.578 746 Y HA -0.064 4.486 4.550 0.000 0.000 0.339 746 Y C 1.946 177.763 175.900 -0.139 0.000 1.231 746 Y CA 0.592 58.597 58.100 -0.159 0.000 1.461 746 Y CB -0.503 37.681 38.460 -0.461 0.000 1.323 746 Y HN 0.408 nan 8.280 nan 0.000 0.590 747 D N 0.346 120.832 120.400 0.144 0.000 2.158 747 D HA -0.219 4.421 4.640 0.000 0.000 0.197 747 D C 1.939 178.294 176.300 0.091 0.000 0.995 747 D CA 1.983 56.049 54.000 0.110 0.000 0.846 747 D CB -0.277 40.596 40.800 0.122 0.000 0.941 747 D HN 0.804 nan 8.370 nan 0.000 0.456 748 H N -0.800 118.330 119.070 0.099 0.000 2.551 748 H HA 0.404 4.960 4.556 0.000 0.000 0.266 748 H C -0.043 175.335 175.328 0.082 0.000 0.977 748 H CA 0.880 56.965 56.048 0.061 0.000 1.163 748 H CB 0.311 30.078 29.762 0.009 0.000 1.381 748 H HN 0.012 nan 8.280 nan 0.000 0.581 749 A N 1.758 124.451 122.820 -0.212 0.000 3.409 749 A HA 0.410 4.730 4.320 0.000 0.000 0.282 749 A C -0.193 177.348 177.584 -0.070 0.000 1.064 749 A CA -0.913 51.058 52.037 -0.110 0.000 0.889 749 A CB 0.254 19.172 19.000 -0.136 0.000 1.251 749 A HN 0.522 nan 8.150 nan 0.000 0.538 750 R N 0.569 121.048 120.500 -0.035 0.000 2.744 750 R HA 0.759 5.099 4.340 0.000 0.000 0.279 750 R C -0.909 175.361 176.300 -0.049 0.000 0.977 750 R CA -0.892 55.180 56.100 -0.046 0.000 0.906 750 R CB 1.096 31.384 30.300 -0.019 0.000 1.197 750 R HN 0.128 nan 8.270 nan 0.000 0.463 751 I N 2.267 122.785 120.570 -0.088 0.000 2.533 751 I HA 0.109 4.279 4.170 0.000 0.000 0.284 751 I C -0.118 175.948 176.117 -0.085 0.000 1.109 751 I CA -0.168 61.078 61.300 -0.091 0.000 1.412 751 I CB 0.558 38.482 38.000 -0.127 0.000 1.396 751 I HN 0.589 nan 8.210 nan 0.000 0.543 752 K N 6.506 126.880 120.400 -0.044 0.000 2.293 752 K HA 0.501 4.821 4.320 0.000 0.000 0.267 752 K C -0.501 176.091 176.600 -0.013 0.000 1.010 752 K CA -0.350 55.927 56.287 -0.017 0.000 0.875 752 K CB 1.222 33.729 32.500 0.011 0.000 1.106 752 K HN 0.403 nan 8.250 nan 0.000 0.450 753 L N 2.833 124.050 121.223 -0.010 0.000 2.439 753 L HA 0.177 4.518 4.340 0.000 0.000 0.269 753 L C 0.441 177.337 176.870 0.044 0.000 1.179 753 L CA -0.225 54.624 54.840 0.015 0.000 0.828 753 L CB 0.391 42.463 42.059 0.021 0.000 1.106 753 L HN 0.390 nan 8.230 nan 0.000 0.467 754 K N 1.656 122.095 120.400 0.064 0.000 2.363 754 K HA 0.034 4.355 4.320 0.000 0.000 0.289 754 K C 0.953 177.600 176.600 0.077 0.000 1.063 754 K CA -0.270 56.060 56.287 0.073 0.000 0.967 754 K CB 1.155 33.709 32.500 0.090 0.000 0.987 754 K HN 0.425 nan 8.250 nan 0.000 0.473 755 V N 3.568 123.520 119.914 0.063 0.000 2.380 755 V HA -0.281 3.839 4.120 0.000 0.000 0.251 755 V C 1.554 177.685 176.094 0.062 0.000 1.063 755 V CA 1.940 64.276 62.300 0.059 0.000 1.055 755 V CB -0.261 31.592 31.823 0.050 0.000 0.657 755 V HN 0.719 nan 8.190 nan 0.000 0.455 756 E N -0.522 119.717 120.200 0.064 0.000 2.150 756 E HA -0.120 4.230 4.350 0.000 0.000 0.193 756 E C 2.265 178.916 176.600 0.085 0.000 0.985 756 E CA 1.301 57.739 56.400 0.064 0.000 0.814 756 E CB -0.220 29.515 29.700 0.059 0.000 0.752 756 E HN 0.456 nan 8.360 nan 0.000 0.466 757 S N -0.273 115.493 115.700 0.109 0.000 2.558 757 S HA 0.066 4.537 4.470 0.000 0.000 0.217 757 S C 0.764 175.476 174.600 0.187 0.000 0.975 757 S CA -0.106 58.189 58.200 0.158 0.000 0.912 757 S CB 0.193 63.503 63.200 0.184 0.000 0.776 757 S HN 0.125 nan 8.310 nan 0.000 0.526 758 S N 2.508 118.277 115.700 0.115 0.000 2.499 758 S HA 0.233 4.703 4.470 0.000 0.000 0.275 758 S C -1.537 173.053 174.600 -0.016 0.000 1.257 758 S CA -1.743 56.497 58.200 0.066 0.000 1.050 758 S CB 0.909 64.146 63.200 0.061 0.000 0.937 758 S HN 0.029 nan 8.310 nan 0.000 0.490 759 P HA -0.113 nan 4.420 nan 0.000 0.216 759 P C 1.091 178.343 177.300 -0.079 0.000 1.150 759 P CA 1.275 64.238 63.100 -0.229 0.000 0.843 759 P CB -0.180 31.289 31.700 -0.386 0.000 0.787 760 S N -2.502 113.178 115.700 -0.032 0.000 2.556 760 S HA 0.153 4.623 4.470 0.000 0.000 0.216 760 S C 0.766 175.377 174.600 0.018 0.000 0.970 760 S CA -0.351 57.852 58.200 0.004 0.000 0.912 760 S CB -0.453 62.763 63.200 0.027 0.000 0.790 760 S HN -0.136 nan 8.310 nan 0.000 0.504 761 R N 0.611 121.123 120.500 0.020 0.000 3.651 761 R HA -0.109 4.232 4.340 0.000 0.000 0.292 761 R C -0.118 176.207 176.300 0.042 0.000 1.161 761 R CA 0.958 57.077 56.100 0.032 0.000 0.787 761 R CB -2.921 27.395 30.300 0.027 0.000 1.249 761 R HN 0.640 nan 8.270 nan 0.000 0.476 762 S N 0.060 115.791 115.700 0.053 0.000 2.621 762 S HA 0.433 4.903 4.470 0.000 0.000 0.302 762 S C 0.839 175.487 174.600 0.080 0.000 1.093 762 S CA -0.132 58.111 58.200 0.071 0.000 1.017 762 S CB 1.582 64.834 63.200 0.088 0.000 1.077 762 S HN 0.260 nan 8.310 nan 0.000 0.517 763 D N 1.007 121.464 120.400 0.094 0.000 2.349 763 D HA 0.023 4.663 4.640 0.000 0.000 0.214 763 D C -0.007 176.344 176.300 0.086 0.000 1.063 763 D CA -0.035 54.013 54.000 0.080 0.000 0.847 763 D CB -0.316 40.526 40.800 0.070 0.000 0.933 763 D HN 0.463 nan 8.370 nan 0.000 0.513 764 Y N 0.988 121.292 120.300 0.007 0.000 2.327 764 Y HA 0.491 5.041 4.550 0.001 0.000 0.336 764 Y C -0.697 175.196 175.900 -0.012 0.000 1.035 764 Y CA -0.865 57.234 58.100 -0.001 0.000 1.165 764 Y CB 0.575 39.036 38.460 0.003 0.000 1.181 764 Y HN -0.044 nan 8.280 nan 0.000 0.494 765 I N 5.946 126.011 120.570 -0.841 0.000 2.802 765 I HA 0.285 4.455 4.170 0.000 0.000 0.298 765 I C -1.098 174.400 176.117 -1.031 0.000 1.176 765 I CA -0.965 59.874 61.300 -0.767 0.000 1.025 765 I CB 1.657 39.449 38.000 -0.347 0.000 1.243 765 I HN 0.642 nan 8.210 nan 0.000 0.424 766 N N 6.082 124.386 118.700 -0.661 0.000 2.605 766 N HA 0.429 5.170 4.740 0.000 0.000 0.282 766 N C -1.214 174.163 175.510 -0.222 0.000 1.206 766 N CA 0.257 53.114 53.050 -0.322 0.000 1.074 766 N CB -0.033 38.416 38.487 -0.063 0.000 1.434 766 N HN 0.652 nan 8.380 nan 0.000 0.506 767 A N 1.376 124.056 122.820 -0.233 0.000 2.547 767 A HA 0.654 4.974 4.320 0.000 0.000 0.297 767 A C -0.991 176.513 177.584 -0.134 0.000 1.056 767 A CA -0.668 51.271 52.037 -0.164 0.000 0.688 767 A CB 1.205 20.096 19.000 -0.182 0.000 1.282 767 A HN 0.317 nan 8.150 nan 0.000 0.400 768 S N 2.946 118.588 115.700 -0.097 0.000 2.532 768 S HA 0.763 5.233 4.470 0.000 0.000 0.299 768 S C -2.945 171.628 174.600 -0.045 0.000 1.105 768 S CA -1.124 57.029 58.200 -0.077 0.000 1.018 768 S CB 1.959 65.107 63.200 -0.087 0.000 1.021 768 S HN 0.614 nan 8.310 nan 0.000 0.483 769 P HA 0.378 nan 4.420 nan 0.000 0.276 769 P C -1.077 176.232 177.300 0.016 0.000 1.230 769 P CA -0.346 62.749 63.100 -0.007 0.000 0.776 769 P CB 0.386 32.079 31.700 -0.011 0.000 0.888 770 I N 4.700 125.307 120.570 0.060 0.000 2.411 770 I HA 0.298 4.468 4.170 0.000 0.000 0.284 770 I C 0.459 176.642 176.117 0.111 0.000 1.012 770 I CA -0.618 60.732 61.300 0.083 0.000 1.119 770 I CB 0.992 39.060 38.000 0.114 0.000 1.261 770 I HN 0.275 nan 8.210 nan 0.000 0.448 771 I N 2.519 123.114 120.570 0.042 0.000 2.982 771 I HA 0.753 4.923 4.170 0.000 0.000 0.312 771 I C -0.167 176.006 176.117 0.094 0.000 1.041 771 I CA -0.632 60.692 61.300 0.041 0.000 1.053 771 I CB 1.156 39.170 38.000 0.024 0.000 1.248 771 I HN 0.323 nan 8.210 nan 0.000 0.471 772 E N 0.206 120.456 120.200 0.082 0.000 2.239 772 E HA 0.362 4.713 4.350 0.000 0.000 0.261 772 E C 0.406 177.025 176.600 0.031 0.000 1.016 772 E CA -0.427 56.018 56.400 0.075 0.000 0.882 772 E CB 0.728 30.456 29.700 0.048 0.000 1.190 772 E HN 0.551 nan 8.360 nan 0.000 0.415 773 H N 0.234 119.361 119.070 0.095 0.000 2.321 773 H HA -0.090 4.467 4.556 0.000 0.000 0.300 773 H C 0.092 175.437 175.328 0.029 0.000 1.087 773 H CA 1.055 57.139 56.048 0.059 0.000 1.319 773 H CB 0.057 29.841 29.762 0.036 0.000 1.379 773 H HN 0.466 nan 8.280 nan 0.000 0.501 774 D N 1.529 122.010 120.400 0.136 0.000 2.493 774 D HA -0.050 4.590 4.640 0.000 0.000 0.240 774 D C -1.337 174.985 176.300 0.037 0.000 1.142 774 D CA -1.013 53.024 54.000 0.062 0.000 0.872 774 D CB 1.456 42.277 40.800 0.035 0.000 1.173 774 D HN 0.191 nan 8.370 nan 0.000 0.467 775 P HA 0.033 nan 4.420 nan 0.000 0.235 775 P C 0.625 177.913 177.300 -0.020 0.000 1.177 775 P CA 0.352 63.452 63.100 0.001 0.000 0.785 775 P CB 0.412 32.114 31.700 0.003 0.000 0.885 776 R N -1.375 119.116 120.500 -0.016 0.000 2.323 776 R HA 0.166 4.507 4.340 0.000 0.000 0.198 776 R C 1.208 177.485 176.300 -0.039 0.000 0.988 776 R CA 0.451 56.535 56.100 -0.027 0.000 1.041 776 R CB -0.499 29.790 30.300 -0.018 0.000 0.926 776 R HN 0.196 nan 8.270 nan 0.000 0.476 777 M N 1.261 120.838 119.600 -0.039 0.000 2.359 777 M HA 0.311 4.791 4.480 0.000 0.000 0.322 777 M C -2.209 174.030 176.300 -0.101 0.000 1.166 777 M CA -3.041 52.228 55.300 -0.053 0.000 1.067 777 M CB 0.563 33.147 32.600 -0.026 0.000 1.523 777 M HN -0.260 nan 8.290 nan 0.000 0.467 778 P HA 0.278 nan 4.420 nan 0.000 0.271 778 P C -1.131 175.902 177.300 -0.445 0.000 1.226 778 P CA -0.132 62.799 63.100 -0.282 0.000 0.765 778 P CB 0.365 31.893 31.700 -0.286 0.000 0.835 779 A N 3.554 126.103 122.820 -0.451 0.000 2.294 779 A HA 0.762 5.082 4.320 0.000 0.000 0.330 779 A C -1.155 176.055 177.584 -0.624 0.000 1.133 779 A CA -0.411 51.377 52.037 -0.414 0.000 0.836 779 A CB 0.644 19.535 19.000 -0.183 0.000 1.190 779 A HN 0.487 nan 8.150 nan 0.000 0.492 780 Y N -0.789 119.496 120.300 -0.026 0.000 2.576 780 Y HA 0.619 5.169 4.550 0.001 0.000 0.346 780 Y C -0.246 175.628 175.900 -0.044 0.000 1.018 780 Y CA -0.693 57.393 58.100 -0.025 0.000 1.050 780 Y CB 1.857 40.319 38.460 0.002 0.000 1.280 780 Y HN 0.458 nan 8.280 nan 0.000 0.474 781 I N 2.230 122.867 120.570 0.112 0.000 2.355 781 I HA 0.573 4.743 4.170 0.000 0.000 0.288 781 I C -0.465 175.675 176.117 0.038 0.000 0.999 781 I CA -0.769 60.549 61.300 0.030 0.000 1.163 781 I CB 1.287 39.255 38.000 -0.054 0.000 1.316 781 I HN 0.726 nan 8.210 nan 0.000 0.454 782 A N 4.793 127.619 122.820 0.010 0.000 2.260 782 A HA 0.724 5.044 4.320 0.000 0.000 0.308 782 A C -0.165 177.395 177.584 -0.040 0.000 1.254 782 A CA -0.233 51.793 52.037 -0.018 0.000 0.874 782 A CB 1.014 19.989 19.000 -0.043 0.000 1.153 782 A HN 0.634 nan 8.150 nan 0.000 0.527 783 T N 1.190 115.731 114.554 -0.022 0.000 2.868 783 T HA 0.481 4.832 4.350 0.000 0.000 0.306 783 T C -0.424 174.259 174.700 -0.029 0.000 1.224 783 T CA -0.574 61.501 62.100 -0.041 0.000 1.012 783 T CB 1.160 69.998 68.868 -0.051 0.000 1.221 783 T HN 0.901 nan 8.240 nan 0.000 0.499 784 Q N 1.489 121.250 119.800 -0.065 0.000 2.443 784 Q HA 0.519 4.860 4.340 0.000 0.000 0.232 784 Q C 0.601 176.505 176.000 -0.159 0.000 1.026 784 Q CA -0.653 55.108 55.803 -0.070 0.000 0.924 784 Q CB 0.106 28.812 28.738 -0.053 0.000 1.256 784 Q HN 0.764 nan 8.270 nan 0.000 0.519 785 G N 2.107 110.835 108.800 -0.120 0.000 2.313 785 G HA2 0.270 4.230 3.960 0.000 0.000 0.250 785 G HA3 0.270 4.230 3.960 0.000 0.000 0.250 785 G C -2.363 172.342 174.900 -0.325 0.000 1.281 785 G CA -0.953 43.988 45.100 -0.265 0.000 0.917 785 G HN 0.485 nan 8.290 nan 0.000 0.501 786 P HA 0.073 nan 4.420 nan 0.000 0.266 786 P C 0.172 177.321 177.300 -0.251 0.000 1.195 786 P CA -0.020 62.808 63.100 -0.453 0.000 0.768 786 P CB 0.703 31.972 31.700 -0.718 0.000 0.838 787 L N 1.422 122.505 121.223 -0.233 0.000 2.454 787 L HA 0.196 4.536 4.340 0.000 0.000 0.256 787 L C 1.982 178.774 176.870 -0.130 0.000 1.136 787 L CA -0.084 54.653 54.840 -0.173 0.000 0.804 787 L CB -0.003 41.886 42.059 -0.283 0.000 1.181 787 L HN 0.325 nan 8.230 nan 0.000 0.469 788 S N -0.637 115.074 115.700 0.018 0.000 2.387 788 S HA -0.181 4.290 4.470 0.000 0.000 0.230 788 S C 1.554 176.223 174.600 0.115 0.000 1.035 788 S CA 1.491 59.738 58.200 0.079 0.000 1.014 788 S CB -0.387 62.887 63.200 0.124 0.000 0.836 788 S HN 0.773 nan 8.310 nan 0.000 0.466 789 H N -0.448 118.632 119.070 0.018 0.000 2.539 789 H HA 0.226 4.783 4.556 0.000 0.000 0.269 789 H C 1.416 176.765 175.328 0.034 0.000 0.980 789 H CA 1.186 57.253 56.048 0.031 0.000 1.152 789 H CB -0.756 29.022 29.762 0.028 0.000 1.407 789 H HN 0.462 nan 8.280 nan 0.000 0.564 790 T N -1.959 112.445 114.554 -0.250 0.000 3.129 790 T HA 0.295 4.645 4.350 0.000 0.000 0.267 790 T C 1.635 176.280 174.700 -0.091 0.000 1.018 790 T CA -0.354 61.645 62.100 -0.168 0.000 0.903 790 T CB -0.497 68.225 68.868 -0.244 0.000 1.067 790 T HN 0.168 nan 8.240 nan 0.000 0.549 791 I N 1.344 121.883 120.570 -0.052 0.000 2.252 791 I HA -0.041 4.129 4.170 0.000 0.000 0.245 791 I C 2.999 179.202 176.117 0.143 0.000 1.102 791 I CA 1.361 62.637 61.300 -0.039 0.000 1.385 791 I CB -0.330 37.641 38.000 -0.048 0.000 1.064 791 I HN 0.430 nan 8.210 nan 0.000 0.414 792 A N 0.385 123.337 122.820 0.220 0.000 1.929 792 A HA -0.192 4.129 4.320 0.000 0.000 0.216 792 A C 1.885 179.631 177.584 0.269 0.000 1.176 792 A CA 1.696 53.944 52.037 0.351 0.000 0.628 792 A CB -0.479 18.707 19.000 0.310 0.000 0.816 792 A HN 0.325 nan 8.150 nan 0.000 0.444 793 D N -0.673 119.805 120.400 0.130 0.000 2.104 793 D HA -0.172 4.468 4.640 0.000 0.000 0.194 793 D C 1.585 177.871 176.300 -0.025 0.000 0.994 793 D CA 1.365 55.395 54.000 0.051 0.000 0.830 793 D CB -0.562 40.235 40.800 -0.004 0.000 0.959 793 D HN 0.492 nan 8.370 nan 0.000 0.452 794 F N -0.053 119.757 119.950 -0.233 0.000 2.095 794 F HA -0.195 4.332 4.527 0.001 0.000 0.298 794 F C 2.064 177.600 175.800 -0.440 0.000 1.104 794 F CA 1.587 59.321 58.000 -0.442 0.000 1.232 794 F CB -0.473 38.100 39.000 -0.712 0.000 0.987 794 F HN -0.027 nan 8.300 nan 0.000 0.475 795 W N 0.566 121.795 121.300 -0.119 0.000 2.402 795 W HA -0.120 4.540 4.660 0.001 0.000 0.286 795 W C 2.693 178.837 176.519 -0.625 0.000 1.221 795 W CA 1.156 58.328 57.345 -0.288 0.000 1.257 795 W CB -0.599 28.834 29.460 -0.046 0.000 1.120 795 W HN 0.127 nan 8.180 nan 0.000 0.551 796 Q N 0.531 120.187 119.800 -0.239 0.000 2.119 796 Q HA -0.251 4.089 4.340 0.000 0.000 0.201 796 Q C 2.214 178.140 176.000 -0.123 0.000 0.972 796 Q CA 1.714 57.405 55.803 -0.186 0.000 0.847 796 Q CB -0.341 28.497 28.738 0.166 0.000 0.903 796 Q HN 0.364 nan 8.270 nan 0.000 0.433 797 M N -0.305 119.166 119.600 -0.215 0.000 2.086 797 M HA -0.170 4.310 4.480 0.000 0.000 0.261 797 M C 1.957 178.072 176.300 -0.307 0.000 1.067 797 M CA 1.395 56.535 55.300 -0.267 0.000 1.116 797 M CB -0.024 32.358 32.600 -0.364 0.000 1.348 797 M HN 0.155 nan 8.290 nan 0.000 0.407 798 V N 0.174 119.817 119.914 -0.453 0.000 2.252 798 V HA -0.362 3.758 4.120 0.000 0.000 0.249 798 V C 2.148 178.178 176.094 -0.107 0.000 1.056 798 V CA 2.466 64.576 62.300 -0.318 0.000 1.022 798 V CB -1.225 30.425 31.823 -0.287 0.000 0.641 798 V HN 0.759 nan 8.190 nan 0.000 0.445 799 W N 1.040 122.197 121.300 -0.239 0.000 2.333 799 W HA -0.186 4.475 4.660 0.000 0.000 0.316 799 W C 2.393 178.867 176.519 -0.074 0.000 1.215 799 W CA 2.168 59.427 57.345 -0.143 0.000 1.278 799 W CB -0.105 29.235 29.460 -0.201 0.000 1.154 799 W HN 0.369 nan 8.180 nan 0.000 0.486 800 E N -0.115 120.101 120.200 0.027 0.000 2.285 800 E HA -0.146 4.204 4.350 0.000 0.000 0.194 800 E C 2.194 178.727 176.600 -0.111 0.000 0.997 800 E CA 1.345 57.737 56.400 -0.013 0.000 0.845 800 E CB -0.157 29.587 29.700 0.074 0.000 0.782 800 E HN 0.167 nan 8.360 nan 0.000 0.491 801 S N -0.642 114.971 115.700 -0.145 0.000 2.461 801 S HA 0.076 4.547 4.470 0.000 0.000 0.228 801 S C 1.791 176.287 174.600 -0.174 0.000 1.005 801 S CA 0.551 58.662 58.200 -0.149 0.000 0.942 801 S CB 0.256 63.361 63.200 -0.159 0.000 0.776 801 S HN 0.357 nan 8.310 nan 0.000 0.514 802 G N 0.208 108.866 108.800 -0.237 0.000 2.175 802 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 802 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 802 G C 0.326 175.109 174.900 -0.195 0.000 0.982 802 G CA -0.151 44.802 45.100 -0.246 0.000 0.641 802 G HN 0.992 nan 8.290 nan 0.000 0.527 803 C N 2.500 121.700 119.300 -0.166 0.000 2.633 803 C HA 0.561 5.021 4.460 0.000 0.000 0.415 803 C C 2.131 177.092 174.990 -0.049 0.000 1.393 803 C CA 1.563 60.511 59.018 -0.116 0.000 1.700 803 C CB -0.091 27.573 27.740 -0.126 0.000 2.541 803 C HN 0.965 nan 8.230 nan 0.000 0.603 804 T N 2.379 116.915 114.554 -0.030 0.000 3.044 804 T HA 0.286 4.636 4.350 0.000 0.000 0.260 804 T C -0.045 174.729 174.700 0.123 0.000 1.019 804 T CA -0.062 62.074 62.100 0.059 0.000 0.921 804 T CB -0.046 68.841 68.868 0.030 0.000 1.053 804 T HN 0.505 nan 8.240 nan 0.000 0.533 805 V N 1.904 121.874 119.914 0.093 0.000 2.577 805 V HA 0.556 4.676 4.120 0.000 0.000 0.303 805 V C -0.808 175.386 176.094 0.166 0.000 1.042 805 V CA -1.064 61.342 62.300 0.177 0.000 0.872 805 V CB 1.879 33.781 31.823 0.132 0.000 0.998 805 V HN 0.385 nan 8.190 nan 0.000 0.423 806 I N 4.573 125.292 120.570 0.248 0.000 2.406 806 I HA 0.495 4.665 4.170 0.000 0.000 0.290 806 I C -0.606 175.657 176.117 0.243 0.000 0.999 806 I CA -0.890 60.547 61.300 0.228 0.000 1.124 806 I CB 2.213 40.388 38.000 0.292 0.000 1.289 806 I HN 0.288 nan 8.210 nan 0.000 0.441 807 V N 7.071 127.058 119.914 0.121 0.000 2.328 807 V HA 0.364 4.485 4.120 0.000 0.000 0.278 807 V C -0.034 175.983 176.094 -0.129 0.000 1.021 807 V CA -0.453 61.873 62.300 0.044 0.000 0.838 807 V CB 1.319 33.029 31.823 -0.188 0.000 0.999 807 V HN 0.698 nan 8.190 nan 0.000 0.447 808 M N 5.694 125.228 119.600 -0.110 0.000 2.205 808 M HA 0.514 4.994 4.480 0.000 0.000 0.344 808 M C -0.403 175.809 176.300 -0.147 0.000 1.085 808 M CA -0.293 54.730 55.300 -0.461 0.000 1.001 808 M CB 1.147 33.482 32.600 -0.441 0.000 1.626 808 M HN 0.570 nan 8.290 nan 0.000 0.442 809 L N 3.301 124.391 121.223 -0.222 0.000 2.906 809 L HA 0.311 4.652 4.340 0.000 0.000 0.255 809 L C 0.293 177.186 176.870 0.037 0.000 1.166 809 L CA -0.010 54.794 54.840 -0.060 0.000 0.977 809 L CB 0.839 42.741 42.059 -0.261 0.000 1.313 809 L HN 0.714 nan 8.230 nan 0.000 0.549 810 T N 0.482 115.084 114.554 0.080 0.000 2.900 810 T HA 0.502 4.852 4.350 0.000 0.000 0.295 810 T C -2.730 172.158 174.700 0.313 0.000 1.044 810 T CA -1.913 60.269 62.100 0.136 0.000 0.995 810 T CB 2.153 71.055 68.868 0.057 0.000 1.072 810 T HN -0.219 nan 8.240 nan 0.000 0.473 811 P HA 0.250 nan 4.420 nan 0.000 0.274 811 P C 1.070 178.512 177.300 0.236 0.000 1.237 811 P CA -0.360 62.904 63.100 0.273 0.000 0.793 811 P CB 0.762 32.544 31.700 0.137 0.000 0.977 812 L N 0.297 121.671 121.223 0.252 0.000 2.131 812 L HA -0.044 4.296 4.340 0.000 0.000 0.210 812 L C 0.865 177.801 176.870 0.111 0.000 1.092 812 L CA 1.369 56.318 54.840 0.181 0.000 0.759 812 L CB -0.239 41.916 42.059 0.159 0.000 0.903 812 L HN 0.148 nan 8.230 nan 0.000 0.435 813 V N -0.657 119.316 119.914 0.098 0.000 2.686 813 V HA 0.304 4.425 4.120 0.000 0.000 0.306 813 V C -0.753 175.379 176.094 0.063 0.000 1.065 813 V CA -0.774 61.566 62.300 0.067 0.000 0.894 813 V CB 2.211 34.065 31.823 0.051 0.000 1.004 813 V HN 0.035 nan 8.190 nan 0.000 0.424 814 E N 2.059 122.290 120.200 0.052 0.000 2.199 814 E HA 0.381 4.731 4.350 0.000 0.000 0.265 814 E C -0.844 175.778 176.600 0.036 0.000 0.882 814 E CA -0.782 55.645 56.400 0.046 0.000 0.759 814 E CB 1.227 30.955 29.700 0.046 0.000 1.148 814 E HN 0.974 nan 8.360 nan 0.000 0.412 815 D N 2.970 123.388 120.400 0.031 0.000 3.421 815 D HA -0.246 4.395 4.640 0.000 0.000 0.191 815 D C 0.921 177.236 176.300 0.025 0.000 1.267 815 D CA 0.923 54.938 54.000 0.026 0.000 0.702 815 D CB -1.070 39.744 40.800 0.022 0.000 0.925 815 D HN 0.866 nan 8.370 nan 0.000 0.424 816 G N -0.808 108.007 108.800 0.026 0.000 2.234 816 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 816 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 816 G C 0.397 175.312 174.900 0.025 0.000 0.987 816 G CA 0.069 45.183 45.100 0.023 0.000 0.625 816 G HN 0.801 nan 8.290 nan 0.000 0.532 817 V N 1.573 121.504 119.914 0.028 0.000 2.385 817 V HA 0.442 4.562 4.120 0.000 0.000 0.269 817 V C 0.778 176.893 176.094 0.035 0.000 1.043 817 V CA -0.479 61.839 62.300 0.030 0.000 0.906 817 V CB 1.410 33.251 31.823 0.030 0.000 0.995 817 V HN 0.424 nan 8.190 nan 0.000 0.467 818 K N 3.937 124.357 120.400 0.034 0.000 2.412 818 K HA 0.111 4.431 4.320 0.000 0.000 0.281 818 K C 0.899 177.525 176.600 0.043 0.000 1.027 818 K CA 0.154 56.464 56.287 0.038 0.000 0.989 818 K CB 0.562 33.080 32.500 0.031 0.000 0.935 818 K HN 0.617 nan 8.250 nan 0.000 0.475 819 Q N 1.944 121.777 119.800 0.054 0.000 2.402 819 Q HA 0.112 4.453 4.340 0.000 0.000 0.231 819 Q C -0.077 175.958 176.000 0.059 0.000 0.888 819 Q CA 0.211 56.047 55.803 0.055 0.000 0.938 819 Q CB 0.902 29.679 28.738 0.065 0.000 1.086 819 Q HN 0.600 nan 8.270 nan 0.000 0.543 820 C N 1.035 120.375 119.300 0.067 0.000 3.241 820 C HA 0.369 4.830 4.460 0.000 0.000 0.348 820 C C -1.624 173.392 174.990 0.042 0.000 1.180 820 C CA -0.787 58.270 59.018 0.065 0.000 1.273 820 C CB 1.366 29.198 27.740 0.154 0.000 1.620 820 C HN 0.242 nan 8.230 nan 0.000 0.510 821 D N 2.753 123.155 120.400 0.003 0.000 2.225 821 D HA 0.251 4.891 4.640 0.000 0.000 0.249 821 D C -0.174 176.087 176.300 -0.065 0.000 1.052 821 D CA -0.145 53.837 54.000 -0.030 0.000 0.909 821 D CB 1.150 41.931 40.800 -0.033 0.000 1.186 821 D HN 0.478 nan 8.370 nan 0.000 0.431 822 R N 1.785 122.150 120.500 -0.226 0.000 2.370 822 R HA 0.019 4.359 4.340 0.000 0.000 0.309 822 R C -0.180 175.872 176.300 -0.414 0.000 1.059 822 R CA 0.026 55.748 56.100 -0.630 0.000 0.981 822 R CB 0.169 30.002 30.300 -0.779 0.000 0.972 822 R HN 0.560 nan 8.270 nan 0.000 0.437 823 Y N 1.797 121.901 120.300 -0.326 0.000 2.612 823 Y HA 0.291 4.841 4.550 0.000 0.000 0.250 823 Y C -0.937 175.103 175.900 0.234 0.000 1.175 823 Y CA -1.345 56.668 58.100 -0.145 0.000 1.205 823 Y CB -0.115 38.133 38.460 -0.354 0.000 1.201 823 Y HN 0.491 nan 8.280 nan 0.000 0.532 824 W N 0.186 121.515 121.300 0.047 0.000 3.033 824 W HA 0.832 5.492 4.660 0.000 0.000 0.336 824 W C -3.258 173.428 176.519 0.278 0.000 1.173 824 W CA -3.142 54.319 57.345 0.193 0.000 1.185 824 W CB 0.707 30.178 29.460 0.018 0.000 1.425 824 W HN -0.278 nan 8.180 nan 0.000 0.536 825 P HA 0.049 nan 4.420 nan 0.000 0.276 825 P C 0.231 177.764 177.300 0.389 0.000 1.230 825 P CA 0.234 63.517 63.100 0.305 0.000 0.776 825 P CB 1.578 33.449 31.700 0.285 0.000 0.888 826 D N 0.714 121.229 120.400 0.192 0.000 2.183 826 D HA -0.067 4.574 4.640 0.000 0.000 0.203 826 D C 0.835 177.260 176.300 0.208 0.000 0.969 826 D CA 1.517 55.651 54.000 0.224 0.000 0.842 826 D CB 0.571 41.435 40.800 0.107 0.000 0.957 826 D HN 0.632 nan 8.370 nan 0.000 0.484 827 E N -1.233 119.064 120.200 0.162 0.000 2.390 827 E HA 0.400 4.750 4.350 0.000 0.000 0.280 827 E C 0.421 177.088 176.600 0.112 0.000 0.992 827 E CA -0.236 56.238 56.400 0.122 0.000 0.790 827 E CB 1.786 31.532 29.700 0.078 0.000 1.248 827 E HN 0.051 nan 8.360 nan 0.000 0.447 828 G N 1.614 110.472 108.800 0.098 0.000 2.556 828 G HA2 0.003 3.963 3.960 0.000 0.000 0.283 828 G HA3 0.003 3.963 3.960 0.000 0.000 0.283 828 G C -0.166 174.803 174.900 0.115 0.000 1.177 828 G CA 0.694 45.844 45.100 0.083 0.000 0.978 828 G HN 1.416 nan 8.290 nan 0.000 0.554 829 A N -1.267 121.596 122.820 0.071 0.000 2.454 829 A HA 0.907 5.227 4.320 0.000 0.000 0.302 829 A C -0.167 177.398 177.584 -0.031 0.000 1.079 829 A CA 0.811 52.877 52.037 0.048 0.000 0.731 829 A CB 1.904 20.922 19.000 0.030 0.000 1.299 829 A HN 1.821 nan 8.150 nan 0.000 0.413 830 S N -0.191 115.435 115.700 -0.123 0.000 2.549 830 S HA 0.642 5.113 4.470 0.000 0.000 0.280 830 S C -1.489 172.772 174.600 -0.565 0.000 1.109 830 S CA -0.411 57.579 58.200 -0.351 0.000 0.905 830 S CB 1.578 64.524 63.200 -0.423 0.000 1.081 830 S HN 0.955 nan 8.310 nan 0.000 0.477 831 L N 3.264 124.132 121.223 -0.591 0.000 2.319 831 L HA 0.607 4.948 4.340 0.000 0.000 0.281 831 L C -2.065 174.523 176.870 -0.470 0.000 1.005 831 L CA -0.270 54.300 54.840 -0.450 0.000 0.828 831 L CB 0.397 42.312 42.059 -0.239 0.000 1.227 831 L HN 0.644 nan 8.230 nan 0.000 0.415 832 Y N 5.912 126.206 120.300 -0.010 0.000 2.402 832 Y HA 0.442 4.992 4.550 0.001 0.000 0.332 832 Y C 0.867 176.887 175.900 0.201 0.000 0.960 832 Y CA -0.384 57.793 58.100 0.128 0.000 1.228 832 Y CB 0.438 39.028 38.460 0.217 0.000 1.120 832 Y HN 0.865 nan 8.280 nan 0.000 0.491 833 H N 1.323 120.476 119.070 0.138 0.000 1.452 833 H HA -0.311 4.245 4.556 0.001 0.000 0.090 833 H C 0.939 176.145 175.328 -0.204 0.000 0.670 833 H CA 2.846 58.889 56.048 -0.008 0.000 1.901 833 H CB -1.013 28.781 29.762 0.053 0.000 2.257 833 H HN 0.454 nan 8.280 nan 0.000 0.961 834 V N -1.525 117.863 119.914 -0.877 0.000 3.376 834 V HA 0.357 4.477 4.120 0.000 0.000 0.313 834 V C -0.132 175.410 176.094 -0.920 0.000 1.393 834 V CA 0.273 61.997 62.300 -0.960 0.000 1.125 834 V CB -0.464 30.692 31.823 -1.112 0.000 1.037 834 V HN 0.405 nan 8.190 nan 0.000 0.440 835 Y N 0.888 121.050 120.300 -0.230 0.000 2.417 835 Y HA 0.586 5.136 4.550 0.000 0.000 0.336 835 Y C 0.496 176.234 175.900 -0.270 0.000 0.961 835 Y CA -1.261 56.683 58.100 -0.260 0.000 1.215 835 Y CB 0.834 39.213 38.460 -0.134 0.000 1.120 835 Y HN 0.269 nan 8.280 nan 0.000 0.499 836 E N 3.307 123.404 120.200 -0.171 0.000 2.194 836 E HA 0.414 4.765 4.350 0.000 0.000 0.284 836 E C -1.280 175.225 176.600 -0.158 0.000 1.035 836 E CA -0.405 55.892 56.400 -0.172 0.000 0.836 836 E CB 0.825 30.450 29.700 -0.126 0.000 1.070 836 E HN 0.437 nan 8.360 nan 0.000 0.401 837 V N 6.027 125.828 119.914 -0.188 0.000 2.347 837 V HA 0.249 4.369 4.120 0.000 0.000 0.280 837 V C -0.150 176.009 176.094 0.110 0.000 1.021 837 V CA -0.865 61.354 62.300 -0.135 0.000 0.847 837 V CB 1.262 32.881 31.823 -0.341 0.000 0.990 837 V HN 0.641 nan 8.190 nan 0.000 0.444 838 N N 4.271 123.135 118.700 0.273 0.000 2.444 838 N HA 0.327 5.067 4.740 0.000 0.000 0.262 838 N C -0.771 175.010 175.510 0.452 0.000 0.974 838 N CA -0.666 52.579 53.050 0.324 0.000 0.933 838 N CB 2.674 41.346 38.487 0.309 0.000 1.137 838 N HN 0.489 nan 8.380 nan 0.000 0.498 839 L N 4.331 125.782 121.223 0.380 0.000 2.515 839 L HA 0.078 4.418 4.340 0.000 0.000 0.281 839 L C 0.826 177.720 176.870 0.040 0.000 1.131 839 L CA 0.314 55.249 54.840 0.158 0.000 0.905 839 L CB 0.360 42.529 42.059 0.184 0.000 1.246 839 L HN 0.339 nan 8.230 nan 0.000 0.463 840 V N 2.808 122.706 119.914 -0.026 0.000 2.379 840 V HA 0.102 4.222 4.120 0.000 0.000 0.243 840 V C 1.029 177.085 176.094 -0.063 0.000 1.035 840 V CA 1.127 63.416 62.300 -0.019 0.000 1.035 840 V CB -0.116 31.715 31.823 0.013 0.000 0.673 840 V HN 0.791 nan 8.190 nan 0.000 0.457 841 S N -1.006 114.620 115.700 -0.124 0.000 2.540 841 S HA 0.500 4.970 4.470 0.000 0.000 0.275 841 S C -1.170 173.349 174.600 -0.134 0.000 1.123 841 S CA -0.613 57.525 58.200 -0.104 0.000 0.907 841 S CB 1.857 65.014 63.200 -0.071 0.000 1.081 841 S HN 0.503 nan 8.310 nan 0.000 0.476 842 E N 2.221 122.373 120.200 -0.081 0.000 2.218 842 E HA 0.290 4.640 4.350 0.000 0.000 0.263 842 E C -1.574 175.028 176.600 0.004 0.000 0.879 842 E CA -0.480 55.894 56.400 -0.044 0.000 0.762 842 E CB 1.024 30.710 29.700 -0.022 0.000 1.166 842 E HN 0.794 nan 8.360 nan 0.000 0.415 843 H N 5.765 124.786 119.070 -0.082 0.000 2.685 843 H HA 0.356 4.912 4.556 0.001 0.000 0.307 843 H C -0.487 174.772 175.328 -0.115 0.000 1.017 843 H CA -0.847 55.101 56.048 -0.166 0.000 1.237 843 H CB 0.693 30.316 29.762 -0.232 0.000 1.409 843 H HN 0.468 nan 8.280 nan 0.000 0.488 844 I N 5.711 126.345 120.570 0.107 0.000 2.363 844 I HA -0.110 4.061 4.170 0.000 0.000 0.292 844 I C 0.066 176.136 176.117 -0.077 0.000 1.075 844 I CA 0.063 61.381 61.300 0.029 0.000 1.333 844 I CB 0.625 38.624 38.000 -0.002 0.000 1.415 844 I HN 0.763 nan 8.210 nan 0.000 0.502 845 W N 5.626 126.802 121.300 -0.208 0.000 2.494 845 W HA 0.040 4.700 4.660 0.000 0.000 0.286 845 W C 1.107 177.419 176.519 -0.345 0.000 1.218 845 W CA 0.483 57.627 57.345 -0.335 0.000 1.313 845 W CB 0.121 29.328 29.460 -0.421 0.000 1.105 845 W HN 0.659 nan 8.180 nan 0.000 0.561 846 C N -2.889 116.271 119.300 -0.234 0.000 3.266 846 C HA 0.323 4.783 4.460 0.000 0.000 0.369 846 C C 1.233 176.087 174.990 -0.228 0.000 1.580 846 C CA -0.521 58.359 59.018 -0.230 0.000 1.165 846 C CB 0.979 28.543 27.740 -0.293 0.000 1.835 846 C HN 0.412 nan 8.230 nan 0.000 0.433 847 E N 0.795 120.886 120.200 -0.183 0.000 2.347 847 E HA -0.059 4.292 4.350 0.000 0.000 0.196 847 E C 0.783 177.246 176.600 -0.228 0.000 1.008 847 E CA 1.477 57.779 56.400 -0.163 0.000 0.852 847 E CB -0.185 29.448 29.700 -0.112 0.000 0.783 847 E HN 0.633 nan 8.360 nan 0.000 0.505 848 D N 0.328 120.546 120.400 -0.303 0.000 2.183 848 D HA 0.040 4.680 4.640 0.000 0.000 0.205 848 D C 0.323 176.324 176.300 -0.498 0.000 0.962 848 D CA 0.799 54.535 54.000 -0.439 0.000 0.849 848 D CB 0.252 40.879 40.800 -0.289 0.000 0.978 848 D HN 0.276 nan 8.370 nan 0.000 0.488 849 F N -0.008 119.793 119.950 -0.248 0.000 2.654 849 F HA 0.533 5.061 4.527 0.000 0.000 0.308 849 F C -1.516 174.362 175.800 0.130 0.000 1.108 849 F CA -1.627 56.328 58.000 -0.074 0.000 0.957 849 F CB 0.736 39.835 39.000 0.165 0.000 1.309 849 F HN -0.271 nan 8.300 nan 0.000 0.446 850 L N 0.467 121.939 121.223 0.415 0.000 2.277 850 L HA 1.015 5.355 4.340 0.000 0.000 0.254 850 L C -1.558 175.564 176.870 0.420 0.000 1.044 850 L CA -1.421 53.644 54.840 0.375 0.000 0.842 850 L CB 1.833 43.983 42.059 0.152 0.000 1.422 850 L HN 0.560 nan 8.230 nan 0.000 0.422 851 V N 0.450 120.536 119.914 0.287 0.000 2.525 851 V HA 0.608 4.728 4.120 0.000 0.000 0.299 851 V C -0.429 175.634 176.094 -0.053 0.000 1.034 851 V CA -0.507 61.825 62.300 0.053 0.000 0.863 851 V CB 1.519 33.368 31.823 0.044 0.000 0.999 851 V HN 0.722 nan 8.190 nan 0.000 0.423 852 R N 2.468 122.866 120.500 -0.171 0.000 2.346 852 R HA 0.680 5.020 4.340 0.000 0.000 0.311 852 R C -0.520 175.539 176.300 -0.402 0.000 0.983 852 R CA -0.411 55.486 56.100 -0.339 0.000 0.880 852 R CB 1.838 31.859 30.300 -0.465 0.000 1.100 852 R HN 0.646 nan 8.270 nan 0.000 0.453 853 S N 2.805 118.258 115.700 -0.412 0.000 2.489 853 S HA 0.557 5.027 4.470 0.000 0.000 0.291 853 S C -0.925 173.477 174.600 -0.330 0.000 1.151 853 S CA -0.506 57.561 58.200 -0.222 0.000 1.082 853 S CB 0.600 63.759 63.200 -0.069 0.000 1.019 853 S HN 0.299 nan 8.310 nan 0.000 0.492 854 F N 1.521 121.570 119.950 0.166 0.000 2.563 854 F HA 0.418 4.946 4.527 0.000 0.000 0.316 854 F C -0.563 175.392 175.800 0.260 0.000 1.076 854 F CA -1.000 57.128 58.000 0.212 0.000 0.921 854 F CB 1.200 40.348 39.000 0.246 0.000 1.209 854 F HN 0.534 nan 8.300 nan 0.000 0.462 855 Y N 4.185 124.673 120.300 0.315 0.000 2.353 855 Y HA 0.622 5.172 4.550 0.000 0.000 0.340 855 Y C -1.070 174.957 175.900 0.212 0.000 0.972 855 Y CA -0.961 57.273 58.100 0.224 0.000 1.157 855 Y CB 0.529 39.078 38.460 0.149 0.000 1.157 855 Y HN 0.398 nan 8.280 nan 0.000 0.495 856 L N 6.444 127.615 121.223 -0.087 0.000 2.334 856 L HA 0.522 4.862 4.340 0.000 0.000 0.277 856 L C -0.331 176.373 176.870 -0.277 0.000 1.075 856 L CA -0.833 53.962 54.840 -0.075 0.000 0.804 856 L CB 1.336 43.504 42.059 0.180 0.000 1.174 856 L HN 0.515 nan 8.230 nan 0.000 0.438 857 K N 2.412 122.694 120.400 -0.196 0.000 2.541 857 K HA 0.202 4.522 4.320 0.000 0.000 0.250 857 K C -0.929 175.485 176.600 -0.309 0.000 0.950 857 K CA -0.727 55.429 56.287 -0.218 0.000 0.805 857 K CB 1.534 33.933 32.500 -0.169 0.000 1.166 857 K HN 0.477 nan 8.250 nan 0.000 0.430 858 N N 3.970 122.339 118.700 -0.552 0.000 2.416 858 N HA -0.019 4.721 4.740 0.000 0.000 0.265 858 N C 0.987 176.254 175.510 -0.405 0.000 1.195 858 N CA 0.059 52.687 53.050 -0.704 0.000 0.943 858 N CB 1.126 38.988 38.487 -1.041 0.000 1.115 858 N HN 0.497 nan 8.380 nan 0.000 0.481 859 V N 2.008 121.694 119.914 -0.381 0.000 2.871 859 V HA -0.084 4.036 4.120 0.000 0.000 0.256 859 V C 2.042 178.002 176.094 -0.223 0.000 1.082 859 V CA 1.053 63.203 62.300 -0.250 0.000 1.105 859 V CB -0.535 31.152 31.823 -0.227 0.000 0.713 859 V HN 0.624 nan 8.190 nan 0.000 0.473 860 Q N 1.592 121.220 119.800 -0.287 0.000 2.020 860 Q HA -0.161 4.180 4.340 0.000 0.000 0.198 860 Q C 2.328 178.245 176.000 -0.138 0.000 0.974 860 Q CA 2.591 58.265 55.803 -0.214 0.000 0.829 860 Q CB -0.130 28.453 28.738 -0.258 0.000 0.894 860 Q HN 0.849 nan 8.270 nan 0.000 0.433 861 T N -2.891 111.579 114.554 -0.139 0.000 3.057 861 T HA 0.048 4.398 4.350 0.000 0.000 0.254 861 T C 0.619 175.305 174.700 -0.024 0.000 1.094 861 T CA 0.343 62.413 62.100 -0.049 0.000 1.088 861 T CB 0.417 69.292 68.868 0.012 0.000 0.934 861 T HN 0.295 nan 8.240 nan 0.000 0.497 862 Q N 0.001 119.764 119.800 -0.063 0.000 2.424 862 Q HA -0.153 4.187 4.340 0.000 0.000 0.234 862 Q C -0.589 175.430 176.000 0.032 0.000 0.748 862 Q CA 1.016 56.804 55.803 -0.025 0.000 1.286 862 Q CB -2.034 26.701 28.738 -0.004 0.000 1.494 862 Q HN 0.791 nan 8.270 nan 0.000 0.683 863 E N 1.122 121.369 120.200 0.078 0.000 2.390 863 E HA 0.345 4.696 4.350 0.000 0.000 0.261 863 E C 0.607 177.354 176.600 0.245 0.000 1.076 863 E CA 0.612 57.139 56.400 0.211 0.000 0.905 863 E CB 0.672 30.613 29.700 0.403 0.000 0.984 863 E HN 0.300 nan 8.360 nan 0.000 0.427 864 T N 0.217 114.907 114.554 0.228 0.000 2.916 864 T HA 0.688 5.038 4.350 0.000 0.000 0.292 864 T C -0.513 174.268 174.700 0.135 0.000 1.055 864 T CA -1.114 61.031 62.100 0.076 0.000 1.009 864 T CB 1.958 70.805 68.868 -0.036 0.000 1.118 864 T HN 0.450 nan 8.240 nan 0.000 0.497 865 R N 0.617 121.145 120.500 0.046 0.000 2.594 865 R HA 0.500 4.841 4.340 0.000 0.000 0.265 865 R C -0.988 175.388 176.300 0.126 0.000 1.070 865 R CA -0.552 55.608 56.100 0.100 0.000 0.909 865 R CB 2.051 32.400 30.300 0.082 0.000 1.243 865 R HN 1.057 nan 8.270 nan 0.000 0.455 866 T N 1.447 116.122 114.554 0.202 0.000 2.882 866 T HA 0.567 4.918 4.350 0.000 0.000 0.287 866 T C -0.160 174.702 174.700 0.270 0.000 0.992 866 T CA -0.670 61.588 62.100 0.264 0.000 1.076 866 T CB 1.213 70.236 68.868 0.258 0.000 0.961 866 T HN 0.457 nan 8.240 nan 0.000 0.490 867 L N 2.083 123.497 121.223 0.319 0.000 2.422 867 L HA 0.707 5.047 4.340 0.000 0.000 0.264 867 L C -0.893 176.189 176.870 0.353 0.000 0.984 867 L CA -0.421 54.620 54.840 0.335 0.000 0.819 867 L CB 2.506 44.796 42.059 0.386 0.000 1.330 867 L HN 0.872 nan 8.230 nan 0.000 0.410 868 T N 3.076 117.795 114.554 0.276 0.000 2.792 868 T HA 0.336 4.686 4.350 0.000 0.000 0.280 868 T C -0.957 173.825 174.700 0.137 0.000 0.990 868 T CA -0.307 61.869 62.100 0.128 0.000 0.960 868 T CB 1.430 70.296 68.868 -0.003 0.000 0.939 868 T HN 0.608 nan 8.240 nan 0.000 0.439 869 Q N 3.159 123.019 119.800 0.099 0.000 2.314 869 Q HA 0.420 4.760 4.340 0.000 0.000 0.259 869 Q C -1.527 174.425 176.000 -0.080 0.000 0.951 869 Q CA -0.618 55.266 55.803 0.136 0.000 0.909 869 Q CB 0.541 29.446 28.738 0.279 0.000 1.236 869 Q HN 0.570 nan 8.270 nan 0.000 0.444 870 F N 3.188 123.225 119.950 0.146 0.000 2.385 870 F HA 0.265 4.792 4.527 0.000 0.000 0.360 870 F C 0.080 176.146 175.800 0.443 0.000 1.122 870 F CA -0.532 57.596 58.000 0.214 0.000 1.090 870 F CB 1.005 39.925 39.000 -0.133 0.000 1.150 870 F HN 0.566 nan 8.300 nan 0.000 0.472 871 H N 4.499 123.858 119.070 0.483 0.000 2.638 871 H HA 0.296 4.853 4.556 0.000 0.000 0.317 871 H C -1.320 174.179 175.328 0.285 0.000 1.006 871 H CA -0.905 55.307 56.048 0.275 0.000 1.222 871 H CB 0.783 30.580 29.762 0.059 0.000 1.419 871 H HN 0.575 nan 8.280 nan 0.000 0.489 872 F N 6.202 126.249 119.950 0.162 0.000 2.411 872 F HA 0.197 4.724 4.527 0.000 0.000 0.350 872 F C -0.210 175.594 175.800 0.007 0.000 1.114 872 F CA -0.396 57.497 58.000 -0.178 0.000 1.135 872 F CB 0.841 39.459 39.000 -0.637 0.000 1.120 872 F HN 0.578 nan 8.300 nan 0.000 0.495 873 L N 3.048 124.011 121.223 -0.434 0.000 2.556 873 L HA 0.169 4.509 4.340 0.000 0.000 0.226 873 L C 1.262 178.042 176.870 -0.149 0.000 1.089 873 L CA 0.306 54.982 54.840 -0.273 0.000 0.864 873 L CB 0.038 41.893 42.059 -0.339 0.000 1.067 873 L HN 0.491 nan 8.230 nan 0.000 0.477 874 S N -0.855 114.683 115.700 -0.270 0.000 2.593 874 S HA 0.114 4.584 4.470 0.000 0.000 0.236 874 S C -0.409 174.347 174.600 0.261 0.000 0.991 874 S CA -0.419 57.739 58.200 -0.070 0.000 0.963 874 S CB 0.063 63.128 63.200 -0.225 0.000 0.865 874 S HN 0.293 nan 8.310 nan 0.000 0.488 875 W N 4.821 126.260 121.300 0.232 0.000 2.283 875 W HA 0.447 5.107 4.660 0.000 0.000 0.317 875 W C -3.247 173.290 176.519 0.030 0.000 1.042 875 W CA -3.315 54.121 57.345 0.152 0.000 1.348 875 W CB 0.453 29.993 29.460 0.134 0.000 1.216 875 W HN 0.028 nan 8.180 nan 0.000 0.404 876 P HA 0.163 nan 4.420 nan 0.000 0.275 876 P C 0.382 177.743 177.300 0.101 0.000 1.228 876 P CA 0.206 63.414 63.100 0.179 0.000 0.786 876 P CB 1.101 32.870 31.700 0.116 0.000 0.927 877 A N 1.916 124.739 122.820 0.005 0.000 1.968 877 A HA -0.100 4.220 4.320 0.000 0.000 0.217 877 A C 0.947 178.508 177.584 -0.038 0.000 1.169 877 A CA 1.200 53.194 52.037 -0.070 0.000 0.638 877 A CB -0.548 18.420 19.000 -0.053 0.000 0.812 877 A HN 0.640 nan 8.150 nan 0.000 0.446 878 E N -0.947 119.256 120.200 0.005 0.000 2.183 878 E HA 0.467 4.817 4.350 0.000 0.000 0.271 878 E C 0.245 176.857 176.600 0.019 0.000 0.919 878 E CA -0.061 56.346 56.400 0.011 0.000 0.781 878 E CB 1.232 30.943 29.700 0.018 0.000 1.140 878 E HN 0.769 nan 8.360 nan 0.000 0.402 879 G N 2.128 110.933 108.800 0.007 0.000 2.880 879 G HA2 -0.227 3.733 3.960 0.000 0.000 0.617 879 G HA3 -0.227 3.733 3.960 0.000 0.000 0.617 879 G C -0.132 174.759 174.900 -0.016 0.000 1.493 879 G CA -0.165 44.930 45.100 -0.009 0.000 0.916 879 G HN 0.712 nan 8.290 nan 0.000 0.553 880 T N -0.766 113.725 114.554 -0.106 0.000 2.950 880 T HA 0.770 5.121 4.350 0.000 0.000 0.288 880 T C -2.566 171.917 174.700 -0.361 0.000 1.035 880 T CA -1.353 60.548 62.100 -0.332 0.000 1.028 880 T CB 2.044 70.592 68.868 -0.533 0.000 1.109 880 T HN 0.584 nan 8.240 nan 0.000 0.514 881 P HA 0.323 nan 4.420 nan 0.000 0.268 881 P C 0.503 177.736 177.300 -0.112 0.000 1.205 881 P CA -0.388 62.513 63.100 -0.332 0.000 0.771 881 P CB 0.296 31.758 31.700 -0.396 0.000 0.858 882 A N 1.737 124.543 122.820 -0.023 0.000 2.014 882 A HA 0.022 4.342 4.320 0.000 0.000 0.218 882 A C 1.251 178.870 177.584 0.059 0.000 1.163 882 A CA 1.290 53.339 52.037 0.019 0.000 0.652 882 A CB -0.339 18.665 19.000 0.007 0.000 0.808 882 A HN 0.541 nan 8.150 nan 0.000 0.449 883 S N -2.061 113.685 115.700 0.077 0.000 2.607 883 S HA 0.441 4.911 4.470 0.000 0.000 0.303 883 S C 0.981 175.657 174.600 0.128 0.000 1.086 883 S CA 0.244 58.488 58.200 0.074 0.000 0.995 883 S CB 1.593 64.820 63.200 0.045 0.000 1.084 883 S HN 0.518 nan 8.310 nan 0.000 0.507 884 T N 0.896 115.440 114.554 -0.016 0.000 3.022 884 T HA 0.221 4.572 4.350 0.000 0.000 0.250 884 T C 1.701 176.344 174.700 -0.094 0.000 1.060 884 T CA -0.140 61.852 62.100 -0.180 0.000 1.013 884 T CB -0.062 68.498 68.868 -0.514 0.000 0.982 884 T HN 0.401 nan 8.240 nan 0.000 0.508 885 R N 2.895 123.379 120.500 -0.026 0.000 2.132 885 R HA 0.005 4.345 4.340 0.000 0.000 0.233 885 R C -0.827 175.533 176.300 0.100 0.000 1.125 885 R CA 1.526 57.637 56.100 0.018 0.000 0.914 885 R CB -1.823 28.497 30.300 0.033 0.000 0.845 885 R HN 0.332 nan 8.270 nan 0.000 0.431 886 P HA -0.148 nan 4.420 nan 0.000 0.216 886 P C 1.354 178.930 177.300 0.461 0.000 1.150 886 P CA 0.972 64.303 63.100 0.385 0.000 0.843 886 P CB -0.097 31.843 31.700 0.399 0.000 0.787 887 L N -1.144 120.212 121.223 0.222 0.000 2.046 887 L HA -0.125 4.215 4.340 0.000 0.000 0.208 887 L C 2.181 179.071 176.870 0.033 0.000 1.077 887 L CA 1.732 56.525 54.840 -0.079 0.000 0.747 887 L CB -1.183 40.639 42.059 -0.395 0.000 0.896 887 L HN -0.128 nan 8.230 nan 0.000 0.432 888 L N -0.858 120.355 121.223 -0.018 0.000 2.141 888 L HA -0.163 4.177 4.340 0.000 0.000 0.209 888 L C 2.121 178.972 176.870 -0.032 0.000 1.094 888 L CA 0.910 55.716 54.840 -0.057 0.000 0.763 888 L CB -0.729 41.270 42.059 -0.100 0.000 0.908 888 L HN 0.262 nan 8.230 nan 0.000 0.437 889 D N -0.239 120.185 120.400 0.040 0.000 2.117 889 D HA -0.205 4.435 4.640 0.000 0.000 0.198 889 D C 1.897 178.123 176.300 -0.124 0.000 0.982 889 D CA 1.082 55.101 54.000 0.031 0.000 0.828 889 D CB -0.192 40.728 40.800 0.200 0.000 0.967 889 D HN 0.208 nan 8.370 nan 0.000 0.464 890 F N 1.836 121.527 119.950 -0.432 0.000 2.126 890 F HA -0.185 4.343 4.527 0.001 0.000 0.299 890 F C 2.335 177.868 175.800 -0.444 0.000 1.096 890 F CA 1.497 58.992 58.000 -0.841 0.000 1.255 890 F CB -0.001 38.579 39.000 -0.701 0.000 0.997 890 F HN -0.205 nan 8.300 nan 0.000 0.479 891 R N 0.322 120.716 120.500 -0.178 0.000 2.096 891 R HA -0.145 4.195 4.340 0.000 0.000 0.235 891 R C 2.446 178.567 176.300 -0.297 0.000 1.127 891 R CA 1.464 57.449 56.100 -0.192 0.000 0.968 891 R CB -0.249 30.001 30.300 -0.084 0.000 0.861 891 R HN 0.276 nan 8.270 nan 0.000 0.440 892 R N 0.273 120.623 120.500 -0.251 0.000 2.081 892 R HA -0.099 4.241 4.340 0.000 0.000 0.235 892 R C 2.298 178.426 176.300 -0.286 0.000 1.131 892 R CA 1.780 57.747 56.100 -0.221 0.000 0.960 892 R CB -0.026 30.180 30.300 -0.157 0.000 0.856 892 R HN 0.184 nan 8.270 nan 0.000 0.436 893 K N -0.103 120.059 120.400 -0.396 0.000 2.097 893 K HA -0.074 4.246 4.320 0.000 0.000 0.205 893 K C 1.990 178.194 176.600 -0.660 0.000 1.050 893 K CA 1.130 57.174 56.287 -0.404 0.000 0.938 893 K CB 0.014 32.281 32.500 -0.388 0.000 0.718 893 K HN -0.001 nan 8.250 nan 0.000 0.442 894 V N 2.153 121.405 119.914 -1.104 0.000 2.343 894 V HA -0.242 3.878 4.120 0.000 0.000 0.247 894 V C 1.564 177.299 176.094 -0.598 0.000 1.051 894 V CA 1.754 63.237 62.300 -1.362 0.000 1.036 894 V CB -0.457 30.727 31.823 -1.066 0.000 0.654 894 V HN 0.336 nan 8.190 nan 0.000 0.451 895 N N 0.390 118.866 118.700 -0.373 0.000 2.457 895 N HA -0.073 4.667 4.740 0.000 0.000 0.180 895 N C 1.715 177.144 175.510 -0.135 0.000 1.050 895 N CA 0.862 53.790 53.050 -0.203 0.000 0.906 895 N CB -0.162 38.232 38.487 -0.156 0.000 0.968 895 N HN 0.686 nan 8.380 nan 0.000 0.445 896 K N -0.770 119.551 120.400 -0.132 0.000 2.379 896 K HA 0.132 4.452 4.320 0.000 0.000 0.194 896 K C 0.540 177.154 176.600 0.025 0.000 1.031 896 K CA -0.155 56.106 56.287 -0.045 0.000 1.037 896 K CB -0.171 32.307 32.500 -0.037 0.000 0.824 896 K HN -0.055 nan 8.250 nan 0.000 0.516 897 C N 2.473 121.788 119.300 0.027 0.000 2.679 897 C HA 0.048 4.508 4.460 0.000 0.000 0.417 897 C C 0.288 175.362 174.990 0.139 0.000 1.302 897 C CA -0.586 58.525 59.018 0.156 0.000 1.973 897 C CB -0.796 27.106 27.740 0.269 0.000 2.715 897 C HN 0.512 nan 8.230 nan 0.000 0.628 898 Y N 4.746 125.097 120.300 0.085 0.000 2.650 898 Y HA 0.188 4.739 4.550 0.001 0.000 0.331 898 Y C 1.345 177.277 175.900 0.054 0.000 1.165 898 Y CA 0.643 58.778 58.100 0.058 0.000 1.473 898 Y CB 0.143 38.642 38.460 0.063 0.000 1.224 898 Y HN 0.805 nan 8.280 nan 0.000 0.533 899 R N 3.614 123.736 120.500 -0.630 0.000 2.308 899 R HA 0.318 4.658 4.340 0.000 0.000 0.202 899 R C 0.502 176.432 176.300 -0.617 0.000 0.898 899 R CA 0.661 56.486 56.100 -0.458 0.000 1.046 899 R CB 0.031 30.168 30.300 -0.270 0.000 1.026 899 R HN 1.081 nan 8.270 nan 0.000 0.512 900 G N 0.950 109.030 108.800 -1.199 0.000 2.655 900 G HA2 -0.246 3.714 3.960 0.000 0.000 0.680 900 G HA3 -0.246 3.714 3.960 0.000 0.000 0.680 900 G C -1.402 173.313 174.900 -0.309 0.000 1.302 900 G CA -0.533 44.162 45.100 -0.675 0.000 0.872 900 G HN 0.244 nan 8.290 nan 0.000 0.540 901 R N 0.321 120.758 120.500 -0.105 0.000 2.419 901 R HA 0.587 4.927 4.340 0.000 0.000 0.305 901 R C 0.986 177.241 176.300 -0.076 0.000 1.242 901 R CA 1.091 57.165 56.100 -0.043 0.000 1.105 901 R CB -0.940 29.367 30.300 0.011 0.000 1.116 901 R HN 1.692 nan 8.270 nan 0.000 0.523 902 S N 1.597 117.241 115.700 -0.093 0.000 3.749 902 S HA -0.181 4.289 4.470 0.000 0.000 0.348 902 S C -0.326 174.205 174.600 -0.115 0.000 1.045 902 S CA 0.868 59.011 58.200 -0.095 0.000 1.051 902 S CB -1.529 61.632 63.200 -0.065 0.000 0.898 902 S HN 0.704 nan 8.310 nan 0.000 0.472 903 C N 2.695 121.906 119.300 -0.148 0.000 2.366 903 C HA 0.663 5.124 4.460 0.000 0.000 0.345 903 C C -1.620 173.273 174.990 -0.162 0.000 1.209 903 C CA -1.484 57.443 59.018 -0.151 0.000 2.050 903 C CB 0.839 28.478 27.740 -0.168 0.000 2.359 903 C HN 0.427 nan 8.230 nan 0.000 0.527 904 P HA 0.290 nan 4.420 nan 0.000 0.275 904 P C -0.868 176.360 177.300 -0.120 0.000 1.228 904 P CA 0.094 63.106 63.100 -0.147 0.000 0.786 904 P CB 0.534 32.169 31.700 -0.109 0.000 0.927 905 I N 2.800 123.306 120.570 -0.107 0.000 2.496 905 I HA 0.131 4.301 4.170 0.000 0.000 0.285 905 I C 0.948 177.096 176.117 0.051 0.000 1.080 905 I CA -0.381 60.915 61.300 -0.007 0.000 1.404 905 I CB 0.230 38.263 38.000 0.055 0.000 1.403 905 I HN 0.168 nan 8.210 nan 0.000 0.539 906 I N 7.169 127.756 120.570 0.027 0.000 2.352 906 I HA 0.164 4.335 4.170 0.000 0.000 0.290 906 I C -0.449 175.716 176.117 0.081 0.000 1.036 906 I CA -0.260 61.059 61.300 0.031 0.000 1.336 906 I CB 0.822 38.789 38.000 -0.054 0.000 1.407 906 I HN 0.204 nan 8.210 nan 0.000 0.497 907 V N 6.552 126.509 119.914 0.073 0.000 2.448 907 V HA 0.440 4.561 4.120 0.000 0.000 0.295 907 V C -0.562 175.550 176.094 0.031 0.000 1.025 907 V CA -0.624 61.676 62.300 0.000 0.000 0.859 907 V CB 1.311 33.116 31.823 -0.030 0.000 0.988 907 V HN 0.866 nan 8.190 nan 0.000 0.431 908 H N 2.320 121.350 119.070 -0.067 0.000 2.980 908 H HA 0.832 5.388 4.556 0.000 0.000 0.367 908 H C -0.040 175.218 175.328 -0.117 0.000 1.206 908 H CA -0.205 55.788 56.048 -0.092 0.000 1.126 908 H CB 1.589 31.299 29.762 -0.085 0.000 1.838 908 H HN 0.711 nan 8.280 nan 0.000 0.552 909 C N 0.909 120.197 119.300 -0.019 0.000 3.185 909 C HA 0.621 5.082 4.460 0.000 0.000 0.077 909 C C 1.749 176.780 174.990 0.067 0.000 2.338 909 C CA 0.808 59.784 59.018 -0.070 0.000 1.535 909 C CB 0.544 28.141 27.740 -0.238 0.000 2.550 909 C HN 0.922 nan 8.230 nan 0.000 0.425 910 S N 2.145 117.820 115.700 -0.040 0.000 2.541 910 S HA 0.043 4.513 4.470 0.000 0.000 0.219 910 S C 1.050 175.630 174.600 -0.035 0.000 1.025 910 S CA 1.260 59.452 58.200 -0.014 0.000 0.917 910 S CB -1.102 62.087 63.200 -0.020 0.000 0.859 910 S HN 0.804 nan 8.310 nan 0.000 0.584 911 D N 1.152 121.485 120.400 -0.111 0.000 2.349 911 D HA 0.269 4.909 4.640 0.000 0.000 0.215 911 D C 1.368 177.574 176.300 -0.157 0.000 1.016 911 D CA 0.583 54.500 54.000 -0.139 0.000 0.870 911 D CB -0.879 39.685 40.800 -0.393 0.000 0.917 911 D HN 0.705 nan 8.370 nan 0.000 0.524 912 G N -0.375 108.334 108.800 -0.151 0.000 2.283 912 G HA2 -0.148 3.812 3.960 0.000 0.000 0.280 912 G HA3 -0.148 3.812 3.960 0.000 0.000 0.280 912 G C 0.771 175.563 174.900 -0.180 0.000 1.029 912 G CA 0.646 45.669 45.100 -0.128 0.000 0.840 912 G HN 0.871 nan 8.290 nan 0.000 0.505 913 A N -1.891 120.746 122.820 -0.305 0.000 1.780 913 A HA 0.682 5.002 4.320 0.000 0.000 0.208 913 A C 2.196 179.596 177.584 -0.307 0.000 1.761 913 A CA 1.343 53.184 52.037 -0.327 0.000 1.183 913 A CB -0.569 18.097 19.000 -0.557 0.000 1.162 913 A HN 1.426 nan 8.150 nan 0.000 0.472 914 G N 0.349 108.911 108.800 -0.398 0.000 2.551 914 G HA2 -0.056 3.905 3.960 0.000 0.000 0.214 914 G HA3 -0.056 3.905 3.960 0.000 0.000 0.214 914 G C 1.560 176.271 174.900 -0.315 0.000 1.250 914 G CA 0.862 45.777 45.100 -0.309 0.000 0.825 914 G HN 0.412 nan 8.290 nan 0.000 0.549 915 R N -0.272 119.915 120.500 -0.521 0.000 2.075 915 R HA 0.014 4.354 4.340 0.000 0.000 0.232 915 R C 2.875 178.836 176.300 -0.566 0.000 1.126 915 R CA 1.539 57.089 56.100 -0.916 0.000 0.963 915 R CB -0.786 28.684 30.300 -1.384 0.000 0.858 915 R HN 0.278 nan 8.270 nan 0.000 0.435 916 T N 0.217 114.551 114.554 -0.366 0.000 2.635 916 T HA -0.178 4.173 4.350 0.000 0.000 0.267 916 T C 1.929 176.564 174.700 -0.107 0.000 1.040 916 T CA 1.740 63.720 62.100 -0.200 0.000 1.156 916 T CB -0.631 68.139 68.868 -0.164 0.000 0.863 916 T HN 0.575 nan 8.240 nan 0.000 0.430 917 G N 0.732 109.465 108.800 -0.112 0.000 2.418 917 G HA2 -0.206 3.755 3.960 0.000 0.000 0.217 917 G HA3 -0.206 3.755 3.960 0.000 0.000 0.217 917 G C 1.728 176.639 174.900 0.019 0.000 1.158 917 G CA 1.467 46.539 45.100 -0.048 0.000 0.771 917 G HN 0.476 nan 8.290 nan 0.000 0.545 918 T N -0.221 114.369 114.554 0.060 0.000 2.737 918 T HA -0.145 4.205 4.350 0.000 0.000 0.265 918 T C 1.960 176.809 174.700 0.248 0.000 1.038 918 T CA 1.213 63.439 62.100 0.211 0.000 1.144 918 T CB -0.377 68.724 68.868 0.390 0.000 0.866 918 T HN 0.337 nan 8.240 nan 0.000 0.434 919 Y N 1.524 121.923 120.300 0.165 0.000 2.114 919 Y HA -0.168 4.382 4.550 0.000 0.000 0.282 919 Y C 2.082 177.942 175.900 -0.066 0.000 1.165 919 Y CA 1.227 59.392 58.100 0.109 0.000 1.148 919 Y CB -0.413 38.095 38.460 0.080 0.000 0.972 919 Y HN 0.151 nan 8.280 nan 0.000 0.504 920 I N -0.959 119.582 120.570 -0.048 0.000 2.252 920 I HA -0.273 3.897 4.170 0.000 0.000 0.245 920 I C 2.245 178.208 176.117 -0.257 0.000 1.102 920 I CA 0.890 61.981 61.300 -0.348 0.000 1.385 920 I CB -0.388 37.341 38.000 -0.451 0.000 1.064 920 I HN 0.290 nan 8.210 nan 0.000 0.414 921 L N 1.082 122.238 121.223 -0.112 0.000 1.990 921 L HA -0.241 4.100 4.340 0.000 0.000 0.213 921 L C 2.343 179.155 176.870 -0.097 0.000 1.072 921 L CA 2.009 56.820 54.840 -0.049 0.000 0.755 921 L CB -0.467 41.618 42.059 0.044 0.000 0.889 921 L HN 0.112 nan 8.230 nan 0.000 0.432 922 I N -0.553 119.928 120.570 -0.147 0.000 2.127 922 I HA -0.324 3.846 4.170 0.000 0.000 0.241 922 I C 2.260 178.234 176.117 -0.239 0.000 1.075 922 I CA 1.789 62.962 61.300 -0.212 0.000 1.334 922 I CB -0.504 37.335 38.000 -0.269 0.000 1.040 922 I HN 0.356 nan 8.210 nan 0.000 0.405 923 D N 0.538 120.740 120.400 -0.331 0.000 2.097 923 D HA -0.242 4.398 4.640 0.000 0.000 0.195 923 D C 2.251 178.508 176.300 -0.071 0.000 0.989 923 D CA 1.433 55.288 54.000 -0.242 0.000 0.827 923 D CB -0.069 40.567 40.800 -0.273 0.000 0.966 923 D HN 0.183 nan 8.370 nan 0.000 0.456 924 M N -0.536 119.041 119.600 -0.038 0.000 2.080 924 M HA -0.174 4.306 4.480 0.000 0.000 0.260 924 M C 1.990 178.289 176.300 -0.002 0.000 1.068 924 M CA 1.206 56.531 55.300 0.042 0.000 1.109 924 M CB 0.007 32.646 32.600 0.065 0.000 1.342 924 M HN -0.038 nan 8.290 nan 0.000 0.405 925 V N 0.724 120.616 119.914 -0.037 0.000 2.295 925 V HA -0.301 3.819 4.120 0.000 0.000 0.246 925 V C 2.288 178.345 176.094 -0.061 0.000 1.049 925 V CA 1.834 64.107 62.300 -0.046 0.000 1.024 925 V CB -0.712 31.074 31.823 -0.062 0.000 0.648 925 V HN 0.513 nan 8.190 nan 0.000 0.447 926 L N 0.159 121.330 121.223 -0.086 0.000 2.046 926 L HA -0.166 4.175 4.340 0.000 0.000 0.208 926 L C 2.469 179.298 176.870 -0.069 0.000 1.077 926 L CA 1.479 56.264 54.840 -0.091 0.000 0.747 926 L CB -0.699 41.287 42.059 -0.122 0.000 0.896 926 L HN 0.377 nan 8.230 nan 0.000 0.432 927 N N 0.091 118.759 118.700 -0.053 0.000 2.166 927 N HA -0.156 4.584 4.740 0.000 0.000 0.186 927 N C 1.943 177.433 175.510 -0.033 0.000 1.019 927 N CA 1.133 54.161 53.050 -0.038 0.000 0.856 927 N CB -0.214 38.264 38.487 -0.015 0.000 0.993 927 N HN 0.229 nan 8.380 nan 0.000 0.426 928 R N 0.313 120.797 120.500 -0.028 0.000 2.073 928 R HA 0.083 4.423 4.340 0.000 0.000 0.234 928 R C 2.345 178.621 176.300 -0.039 0.000 1.134 928 R CA 1.164 57.246 56.100 -0.030 0.000 0.952 928 R CB -0.184 30.100 30.300 -0.027 0.000 0.850 928 R HN 0.215 nan 8.270 nan 0.000 0.433 929 M N -0.428 119.144 119.600 -0.047 0.000 2.108 929 M HA -0.201 4.279 4.480 0.000 0.000 0.261 929 M C 2.400 178.670 176.300 -0.049 0.000 1.066 929 M CA 1.924 57.192 55.300 -0.052 0.000 1.107 929 M CB -0.304 32.259 32.600 -0.061 0.000 1.356 929 M HN 0.295 nan 8.290 nan 0.000 0.406 930 A N -0.014 122.776 122.820 -0.049 0.000 1.933 930 A HA -0.163 4.157 4.320 0.000 0.000 0.218 930 A C 1.973 179.534 177.584 -0.038 0.000 1.175 930 A CA 1.673 53.683 52.037 -0.046 0.000 0.628 930 A CB -0.416 18.555 19.000 -0.049 0.000 0.814 930 A HN 0.334 nan 8.150 nan 0.000 0.444 931 K N -1.118 119.261 120.400 -0.035 0.000 2.525 931 K HA 0.225 4.545 4.320 0.000 0.000 0.192 931 K C 0.998 177.581 176.600 -0.029 0.000 1.029 931 K CA 0.688 56.956 56.287 -0.030 0.000 1.029 931 K CB -0.175 32.309 32.500 -0.028 0.000 0.814 931 K HN 0.686 nan 8.250 nan 0.000 0.503 932 G N 0.632 109.412 108.800 -0.033 0.000 2.198 932 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 932 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 932 G C 0.030 174.910 174.900 -0.034 0.000 1.025 932 G CA 0.108 45.188 45.100 -0.033 0.000 0.769 932 G HN 0.120 nan 8.290 nan 0.000 0.507 933 V N 0.672 120.565 119.914 -0.035 0.000 2.673 933 V HA 0.089 4.209 4.120 0.000 0.000 0.303 933 V C 1.761 177.830 176.094 -0.043 0.000 1.046 933 V CA 0.917 63.195 62.300 -0.036 0.000 1.126 933 V CB 1.208 33.010 31.823 -0.035 0.000 0.934 933 V HN 0.459 nan 8.190 nan 0.000 0.487 934 K N 2.848 123.223 120.400 -0.042 0.000 2.418 934 K HA 0.041 4.361 4.320 0.000 0.000 0.195 934 K C 0.453 177.021 176.600 -0.052 0.000 1.035 934 K CA 0.291 56.549 56.287 -0.048 0.000 1.003 934 K CB 0.291 32.768 32.500 -0.039 0.000 0.793 934 K HN 0.625 nan 8.250 nan 0.000 0.494 935 E N 1.678 121.849 120.200 -0.047 0.000 1.893 935 E HA 0.177 4.528 4.350 0.000 0.000 0.269 935 E C -0.828 175.745 176.600 -0.046 0.000 1.129 935 E CA -0.115 56.258 56.400 -0.045 0.000 0.904 935 E CB 0.192 29.864 29.700 -0.047 0.000 1.077 935 E HN 0.121 nan 8.360 nan 0.000 0.407 936 I N 3.735 124.269 120.570 -0.061 0.000 2.479 936 I HA 0.224 4.394 4.170 0.000 0.000 0.279 936 I C -0.612 175.485 176.117 -0.033 0.000 1.102 936 I CA -0.337 60.924 61.300 -0.065 0.000 1.196 936 I CB 0.636 38.562 38.000 -0.123 0.000 1.427 936 I HN 0.290 nan 8.210 nan 0.000 0.503 937 D N 4.855 125.270 120.400 0.024 0.000 2.470 937 D HA 0.157 4.797 4.640 0.000 0.000 0.233 937 D C 0.314 176.682 176.300 0.114 0.000 1.372 937 D CA -0.450 53.607 54.000 0.096 0.000 0.994 937 D CB 1.520 42.367 40.800 0.077 0.000 1.377 937 D HN 0.389 nan 8.370 nan 0.000 0.586 938 I N 3.237 123.897 120.570 0.150 0.000 2.286 938 I HA -0.156 4.014 4.170 0.000 0.000 0.248 938 I C 1.899 178.180 176.117 0.274 0.000 1.115 938 I CA 1.713 63.098 61.300 0.142 0.000 1.392 938 I CB 0.281 38.286 38.000 0.009 0.000 1.065 938 I HN 0.485 nan 8.210 nan 0.000 0.418 939 A N 0.545 123.584 122.820 0.366 0.000 1.898 939 A HA -0.106 4.214 4.320 0.000 0.000 0.216 939 A C 2.449 180.092 177.584 0.099 0.000 1.181 939 A CA 1.587 53.814 52.037 0.316 0.000 0.620 939 A CB -1.008 18.169 19.000 0.296 0.000 0.819 939 A HN 0.547 nan 8.150 nan 0.000 0.442 940 A N -0.979 121.891 122.820 0.083 0.000 1.969 940 A HA -0.037 4.283 4.320 0.000 0.000 0.218 940 A C 2.262 179.866 177.584 0.033 0.000 1.169 940 A CA 2.143 54.192 52.037 0.019 0.000 0.635 940 A CB -1.128 17.890 19.000 0.031 0.000 0.810 940 A HN 0.428 nan 8.150 nan 0.000 0.445 941 T N 0.222 114.818 114.554 0.070 0.000 2.746 941 T HA -0.131 4.220 4.350 0.000 0.000 0.267 941 T C 1.808 176.573 174.700 0.107 0.000 1.039 941 T CA 1.451 63.606 62.100 0.092 0.000 1.142 941 T CB -0.353 68.560 68.868 0.076 0.000 0.866 941 T HN 0.297 nan 8.240 nan 0.000 0.444 942 L N 1.585 122.867 121.223 0.098 0.000 2.079 942 L HA -0.049 4.291 4.340 0.000 0.000 0.210 942 L C 2.254 179.099 176.870 -0.041 0.000 1.081 942 L CA 1.733 56.614 54.840 0.069 0.000 0.752 942 L CB -0.785 41.352 42.059 0.130 0.000 0.896 942 L HN 0.268 nan 8.230 nan 0.000 0.433 943 E N -1.490 118.614 120.200 -0.161 0.000 2.118 943 E HA -0.316 4.035 4.350 0.000 0.000 0.195 943 E C 2.065 178.620 176.600 -0.074 0.000 0.992 943 E CA 1.375 57.532 56.400 -0.405 0.000 0.804 943 E CB -0.214 29.144 29.700 -0.571 0.000 0.741 943 E HN 0.660 nan 8.360 nan 0.000 0.458 944 H N -0.048 118.991 119.070 -0.052 0.000 2.457 944 H HA -0.034 4.522 4.556 0.000 0.000 0.294 944 H C 1.767 177.123 175.328 0.047 0.000 1.064 944 H CA 1.067 57.124 56.048 0.014 0.000 1.330 944 H CB 0.122 29.881 29.762 -0.005 0.000 1.395 944 H HN -0.060 nan 8.280 nan 0.000 0.541 945 V N 0.300 120.195 119.914 -0.032 0.000 2.488 945 V HA -0.083 4.037 4.120 0.000 0.000 0.246 945 V C 2.274 178.378 176.094 0.017 0.000 1.046 945 V CA 1.640 63.907 62.300 -0.055 0.000 1.053 945 V CB -0.258 31.565 31.823 0.000 0.000 0.679 945 V HN 0.380 nan 8.190 nan 0.000 0.458 946 R N -0.054 120.496 120.500 0.083 0.000 2.236 946 R HA -0.065 4.275 4.340 0.000 0.000 0.208 946 R C 1.611 178.133 176.300 0.371 0.000 1.036 946 R CA 0.801 57.024 56.100 0.206 0.000 1.001 946 R CB -0.204 30.235 30.300 0.231 0.000 0.896 946 R HN 0.485 nan 8.270 nan 0.000 0.464 947 D N 0.716 121.290 120.400 0.291 0.000 2.350 947 D HA -0.118 4.522 4.640 0.000 0.000 0.216 947 D C 1.409 177.916 176.300 0.345 0.000 0.968 947 D CA 1.178 55.344 54.000 0.276 0.000 0.894 947 D CB 0.288 41.190 40.800 0.169 0.000 0.909 947 D HN 0.408 nan 8.370 nan 0.000 0.520 948 Q N -0.944 119.032 119.800 0.294 0.000 2.422 948 Q HA 0.218 4.558 4.340 0.000 0.000 0.255 948 Q C 0.717 176.806 176.000 0.149 0.000 0.864 948 Q CA -0.054 55.880 55.803 0.218 0.000 0.968 948 Q CB 1.759 30.509 28.738 0.019 0.000 1.130 948 Q HN -0.080 nan 8.270 nan 0.000 0.556 949 R N 1.644 122.164 120.500 0.034 0.000 2.522 949 R HA 0.303 4.644 4.340 0.000 0.000 0.283 949 R C -2.961 173.197 176.300 -0.236 0.000 1.074 949 R CA -1.877 54.070 56.100 -0.254 0.000 0.925 949 R CB 2.052 32.265 30.300 -0.146 0.000 1.205 949 R HN -0.131 nan 8.270 nan 0.000 0.436 950 P HA 0.136 nan 4.420 nan 0.000 0.275 950 P C 0.220 177.531 177.300 0.018 0.000 1.227 950 P CA 0.726 63.721 63.100 -0.175 0.000 0.781 950 P CB 1.296 32.821 31.700 -0.292 0.000 0.906 951 G N 1.079 109.941 108.800 0.103 0.000 2.143 951 G HA2 -0.229 3.731 3.960 0.000 0.000 0.249 951 G HA3 -0.229 3.731 3.960 0.000 0.000 0.249 951 G C -0.185 174.811 174.900 0.162 0.000 0.981 951 G CA -0.380 44.837 45.100 0.195 0.000 0.665 951 G HN 0.440 nan 8.290 nan 0.000 0.528 952 L N 0.656 121.928 121.223 0.082 0.000 2.426 952 L HA 0.541 4.881 4.340 0.000 0.000 0.271 952 L C 1.270 178.195 176.870 0.091 0.000 1.169 952 L CA 0.487 55.347 54.840 0.033 0.000 0.836 952 L CB 1.396 43.458 42.059 0.005 0.000 1.112 952 L HN 0.810 nan 8.230 nan 0.000 0.465 953 V N 4.325 124.288 119.914 0.082 0.000 3.865 953 V HA -0.255 3.865 4.120 0.000 0.000 0.463 953 V C 1.377 177.641 176.094 0.283 0.000 0.682 953 V CA 0.404 62.814 62.300 0.183 0.000 1.913 953 V CB -1.385 30.620 31.823 0.304 0.000 2.326 953 V HN 0.892 nan 8.190 nan 0.000 0.496 954 R N 1.410 122.010 120.500 0.167 0.000 2.161 954 R HA 0.093 4.433 4.340 0.000 0.000 0.213 954 R C 0.973 177.472 176.300 0.331 0.000 1.055 954 R CA 1.163 57.392 56.100 0.215 0.000 0.996 954 R CB 0.320 30.634 30.300 0.024 0.000 0.901 954 R HN 0.948 nan 8.270 nan 0.000 0.456 955 S N -0.938 114.835 115.700 0.123 0.000 2.599 955 S HA 0.299 4.769 4.470 0.000 0.000 0.294 955 S C 0.429 174.531 174.600 -0.830 0.000 1.094 955 S CA -1.039 57.074 58.200 -0.146 0.000 0.931 955 S CB 2.716 65.868 63.200 -0.080 0.000 1.093 955 S HN -0.161 nan 8.310 nan 0.000 0.488 956 K N 0.422 120.032 120.400 -1.317 0.000 2.152 956 K HA -0.149 4.172 4.320 0.000 0.000 0.206 956 K C 0.759 177.083 176.600 -0.460 0.000 1.048 956 K CA 1.611 57.111 56.287 -1.311 0.000 0.933 956 K CB -0.497 31.388 32.500 -1.025 0.000 0.721 956 K HN 0.672 nan 8.250 nan 0.000 0.447 957 D N 0.677 120.906 120.400 -0.285 0.000 2.117 957 D HA -0.152 4.489 4.640 0.000 0.000 0.197 957 D C 2.006 178.292 176.300 -0.024 0.000 0.987 957 D CA 1.147 55.080 54.000 -0.112 0.000 0.829 957 D CB 0.008 40.762 40.800 -0.077 0.000 0.961 957 D HN 0.309 nan 8.370 nan 0.000 0.460 958 Q N -0.821 118.966 119.800 -0.022 0.000 2.119 958 Q HA -0.117 4.223 4.340 0.000 0.000 0.201 958 Q C 1.993 178.106 176.000 0.188 0.000 0.972 958 Q CA 0.594 56.474 55.803 0.129 0.000 0.847 958 Q CB -0.153 28.661 28.738 0.127 0.000 0.903 958 Q HN 0.215 nan 8.270 nan 0.000 0.433 959 F N 1.689 121.582 119.950 -0.095 0.000 2.095 959 F HA -0.250 4.278 4.527 0.000 0.000 0.298 959 F C 2.149 177.925 175.800 -0.041 0.000 1.104 959 F CA 1.990 59.962 58.000 -0.047 0.000 1.232 959 F CB -0.107 38.837 39.000 -0.093 0.000 0.987 959 F HN 0.076 nan 8.300 nan 0.000 0.475 960 E N -1.086 119.050 120.200 -0.107 0.000 2.112 960 E HA -0.217 4.133 4.350 0.000 0.000 0.190 960 E C 2.292 178.809 176.600 -0.137 0.000 0.979 960 E CA 0.824 57.108 56.400 -0.194 0.000 0.814 960 E CB -0.509 29.138 29.700 -0.089 0.000 0.762 960 E HN 0.405 nan 8.360 nan 0.000 0.460 961 F N 1.366 121.215 119.950 -0.169 0.000 2.126 961 F HA -0.186 4.342 4.527 0.000 0.000 0.299 961 F C 2.053 177.741 175.800 -0.187 0.000 1.096 961 F CA 1.702 59.605 58.000 -0.162 0.000 1.255 961 F CB -0.512 38.417 39.000 -0.120 0.000 0.997 961 F HN 0.104 nan 8.300 nan 0.000 0.479 962 A N 0.192 122.943 122.820 -0.115 0.000 1.883 962 A HA -0.200 4.120 4.320 0.000 0.000 0.217 962 A C 2.119 179.497 177.584 -0.343 0.000 1.186 962 A CA 1.857 53.767 52.037 -0.210 0.000 0.624 962 A CB -1.316 17.638 19.000 -0.075 0.000 0.822 962 A HN 0.479 nan 8.150 nan 0.000 0.444 963 L N -0.211 120.770 121.223 -0.405 0.000 2.093 963 L HA -0.094 4.246 4.340 0.000 0.000 0.208 963 L C 2.482 179.146 176.870 -0.343 0.000 1.085 963 L CA 2.686 57.280 54.840 -0.410 0.000 0.755 963 L CB -0.906 40.814 42.059 -0.566 0.000 0.904 963 L HN 0.399 nan 8.230 nan 0.000 0.435 964 T N -0.301 114.040 114.554 -0.355 0.000 2.746 964 T HA -0.152 4.199 4.350 0.000 0.000 0.267 964 T C 1.908 176.379 174.700 -0.383 0.000 1.039 964 T CA 1.300 63.203 62.100 -0.329 0.000 1.142 964 T CB -0.524 68.160 68.868 -0.307 0.000 0.866 964 T HN 0.503 nan 8.240 nan 0.000 0.444 965 A N 1.023 123.518 122.820 -0.541 0.000 1.898 965 A HA -0.021 4.299 4.320 0.000 0.000 0.216 965 A C 2.597 179.983 177.584 -0.331 0.000 1.181 965 A CA 1.223 52.953 52.037 -0.512 0.000 0.620 965 A CB -1.023 17.567 19.000 -0.683 0.000 0.819 965 A HN 0.342 nan 8.150 nan 0.000 0.442 966 V N -0.114 119.623 119.914 -0.294 0.000 2.332 966 V HA -0.270 3.850 4.120 0.000 0.000 0.248 966 V C 3.018 179.006 176.094 -0.178 0.000 1.055 966 V CA 2.054 64.225 62.300 -0.215 0.000 1.038 966 V CB -1.149 30.560 31.823 -0.189 0.000 0.651 966 V HN 0.613 nan 8.190 nan 0.000 0.450 967 A N -0.233 122.478 122.820 -0.182 0.000 1.968 967 A HA -0.184 4.136 4.320 0.000 0.000 0.217 967 A C 2.176 179.679 177.584 -0.135 0.000 1.169 967 A CA 1.723 53.676 52.037 -0.139 0.000 0.638 967 A CB -0.383 18.539 19.000 -0.130 0.000 0.812 967 A HN 0.560 nan 8.150 nan 0.000 0.446 968 E N 0.394 120.496 120.200 -0.164 0.000 2.107 968 E HA -0.172 4.179 4.350 0.000 0.000 0.191 968 E C 1.841 178.365 176.600 -0.127 0.000 0.982 968 E CA 1.629 57.943 56.400 -0.142 0.000 0.809 968 E CB -0.226 29.374 29.700 -0.167 0.000 0.756 968 E HN 0.542 nan 8.360 nan 0.000 0.459 969 E N -0.315 119.798 120.200 -0.144 0.000 2.051 969 E HA -0.109 4.241 4.350 0.000 0.000 0.192 969 E C 1.991 178.524 176.600 -0.112 0.000 0.991 969 E CA 1.427 57.752 56.400 -0.126 0.000 0.799 969 E CB -0.328 29.288 29.700 -0.140 0.000 0.748 969 E HN 0.177 nan 8.360 nan 0.000 0.449 970 V N 1.229 121.074 119.914 -0.115 0.000 2.255 970 V HA -0.314 3.806 4.120 0.000 0.000 0.247 970 V C 2.300 178.322 176.094 -0.120 0.000 1.051 970 V CA 2.095 64.328 62.300 -0.113 0.000 1.018 970 V CB -0.982 30.778 31.823 -0.106 0.000 0.641 970 V HN 0.395 nan 8.190 nan 0.000 0.445 971 N N 0.612 119.246 118.700 -0.110 0.000 2.060 971 N HA -0.234 4.506 4.740 0.000 0.000 0.195 971 N C 1.711 177.169 175.510 -0.086 0.000 1.028 971 N CA 2.125 55.116 53.050 -0.099 0.000 0.861 971 N CB -0.418 38.022 38.487 -0.079 0.000 1.029 971 N HN 0.449 nan 8.380 nan 0.000 0.428 972 A N 0.045 122.817 122.820 -0.080 0.000 1.902 972 A HA -0.070 4.250 4.320 0.000 0.000 0.217 972 A C 2.399 179.946 177.584 -0.061 0.000 1.181 972 A CA 1.251 53.250 52.037 -0.063 0.000 0.623 972 A CB -0.761 18.201 19.000 -0.063 0.000 0.818 972 A HN 0.412 nan 8.150 nan 0.000 0.443 973 I N -0.269 120.256 120.570 -0.075 0.000 2.226 973 I HA -0.258 3.912 4.170 0.000 0.000 0.245 973 I C 2.341 178.415 176.117 -0.072 0.000 1.100 973 I CA 1.139 62.396 61.300 -0.071 0.000 1.374 973 I CB -0.193 37.758 38.000 -0.081 0.000 1.057 973 I HN 0.306 nan 8.210 nan 0.000 0.413 974 L N -0.043 121.118 121.223 -0.103 0.000 2.056 974 L HA -0.203 4.138 4.340 0.000 0.000 0.207 974 L C 2.419 179.260 176.870 -0.048 0.000 1.078 974 L CA 1.321 56.091 54.840 -0.117 0.000 0.749 974 L CB -0.656 41.246 42.059 -0.262 0.000 0.901 974 L HN 0.133 nan 8.230 nan 0.000 0.433 975 K N 0.218 120.593 120.400 -0.041 0.000 2.283 975 K HA -0.068 4.253 4.320 0.000 0.000 0.202 975 K C 1.900 178.495 176.600 -0.008 0.000 1.048 975 K CA 1.102 57.382 56.287 -0.013 0.000 0.948 975 K CB -0.050 32.441 32.500 -0.016 0.000 0.742 975 K HN 0.286 nan 8.250 nan 0.000 0.458 976 A N 0.458 123.268 122.820 -0.017 0.000 2.251 976 A HA 0.111 4.432 4.320 0.000 0.000 0.209 976 A C 0.661 178.241 177.584 -0.006 0.000 1.187 976 A CA 0.304 52.334 52.037 -0.011 0.000 0.823 976 A CB 0.124 19.114 19.000 -0.017 0.000 0.846 976 A HN 0.040 nan 8.150 nan 0.000 0.486 977 L N 0.000 121.221 121.223 -0.004 0.000 2.949 977 L HA 0.000 4.340 4.340 0.000 0.000 0.249 977 L CA 0.000 54.844 54.840 0.007 0.000 0.813 977 L CB 0.000 42.061 42.059 0.003 0.000 0.961 977 L HN 0.000 nan 8.230 nan 0.000 0.502