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 3gqk_1_A DATA FIRST_RESID 692 DATA SEQUENCE DFAEYFESLG GQVIETGYLV TLEKGKIRKA EKGEKIIGVI SETAGFVLGE DATA SEQUENCE SSFEWQGAVL KNEFGGIIYE EVTTEDGVKF KRPLPNPDFD PNKNYIPRSQ DATA SEQUENCE RREWHVVGLL GQIAVRIDET VKQGHSIDAV GGVATDGDNF IVQEITTPYT DATA SEQUENCE KEKGYGVAIV LVK 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 692 D HA 0.000 nan 4.640 nan 0.000 0.175 692 D C 0.000 176.140 176.300 -0.267 0.000 2.045 692 D CA 0.000 53.889 54.000 -0.184 0.000 0.868 692 D CB 0.000 40.759 40.800 -0.069 0.000 0.688 693 F N 0.540 120.536 119.950 0.075 0.000 2.411 693 F HA 0.684 4.652 4.527 -0.932 0.000 0.350 693 F C 0.916 176.753 175.800 0.063 0.000 1.114 693 F CA -0.132 57.930 58.000 0.103 0.000 1.135 693 F CB 1.715 40.758 39.000 0.073 0.000 1.120 693 F HN 0.626 nan 8.300 nan 0.000 0.495 694 A N 2.806 125.756 122.820 0.218 0.000 2.532 694 A HA 0.817 4.775 4.320 -0.604 0.000 0.290 694 A C -1.427 176.238 177.584 0.135 0.000 1.143 694 A CA -0.686 51.429 52.037 0.130 0.000 0.728 694 A CB 1.987 21.004 19.000 0.029 0.000 1.317 694 A HN 0.706 nan 8.150 nan 0.000 0.414 695 E N -0.746 119.547 120.200 0.154 0.000 2.383 695 E HA 0.543 4.530 4.350 -0.604 0.000 0.275 695 E C -1.981 174.708 176.600 0.148 0.000 0.918 695 E CA -0.516 55.974 56.400 0.150 0.000 0.764 695 E CB 1.561 31.386 29.700 0.209 0.000 1.252 695 E HN 0.562 nan 8.360 nan 0.000 0.449 696 Y N 2.034 122.385 120.300 0.085 0.000 2.359 696 Y HA 0.314 4.500 4.550 -0.607 0.000 0.334 696 Y C -0.508 175.531 175.900 0.232 0.000 1.058 696 Y CA 0.403 58.606 58.100 0.172 0.000 1.244 696 Y CB 0.517 38.931 38.460 -0.077 0.000 1.187 696 Y HN 0.339 nan 8.280 nan 0.000 0.510 697 F N 1.132 121.456 119.950 0.624 0.000 2.593 697 F HA 0.354 4.515 4.527 -0.611 0.000 0.320 697 F C -0.223 175.818 175.800 0.403 0.000 1.060 697 F CA -1.257 57.049 58.000 0.510 0.000 0.940 697 F CB 1.761 40.903 39.000 0.237 0.000 1.268 697 F HN 0.303 nan 8.300 nan 0.000 0.475 698 E N 0.852 121.155 120.200 0.172 0.000 2.174 698 E HA 0.393 4.380 4.350 -0.604 0.000 0.282 698 E C -0.834 175.733 176.600 -0.055 0.000 0.992 698 E CA -0.562 55.683 56.400 -0.259 0.000 0.803 698 E CB 1.062 30.401 29.700 -0.602 0.000 1.090 698 E HN 0.599 nan 8.360 nan 0.000 0.396 699 S N 3.660 119.326 115.700 -0.057 0.000 2.576 699 S HA 0.015 4.122 4.470 -0.604 0.000 0.276 699 S C 1.033 175.579 174.600 -0.089 0.000 1.339 699 S CA -0.768 57.364 58.200 -0.113 0.000 1.039 699 S CB 1.191 64.286 63.200 -0.175 0.000 0.902 699 S HN 0.623 nan 8.310 nan 0.000 0.516 700 L N 3.015 124.188 121.223 -0.083 0.000 2.012 700 L HA 0.155 4.132 4.340 -0.604 0.000 0.210 700 L C 2.027 178.865 176.870 -0.053 0.000 1.073 700 L CA 2.465 57.269 54.840 -0.060 0.000 0.748 700 L CB -1.417 40.609 42.059 -0.054 0.000 0.891 700 L HN 0.962 nan 8.230 nan 0.000 0.431 701 G N -2.228 106.541 108.800 -0.052 0.000 3.371 701 G HA2 0.346 3.944 3.960 -0.604 0.000 0.248 701 G HA3 0.346 3.944 3.960 -0.604 0.000 0.248 701 G C 1.033 175.913 174.900 -0.033 0.000 1.161 701 G CA 0.226 45.303 45.100 -0.039 0.000 0.796 701 G HN 0.885 nan 8.290 nan 0.000 0.539 702 G N -0.010 108.765 108.800 -0.042 0.000 2.203 702 G HA2 -0.326 3.271 3.960 -0.604 0.000 0.263 702 G HA3 -0.326 3.271 3.960 -0.604 0.000 0.263 702 G C 0.716 175.621 174.900 0.008 0.000 1.012 702 G CA 0.695 45.776 45.100 -0.031 0.000 0.749 702 G HN 0.665 nan 8.290 nan 0.000 0.512 703 Q N -1.393 118.408 119.800 0.003 0.000 3.224 703 Q HA 0.430 4.407 4.340 -0.604 0.000 0.193 703 Q C 0.277 176.337 176.000 0.101 0.000 1.212 703 Q CA 0.558 56.372 55.803 0.019 0.000 1.333 703 Q CB 0.343 29.062 28.738 -0.032 0.000 1.455 703 Q HN 0.490 nan 8.270 nan 0.000 0.723 704 V N 0.741 120.722 119.914 0.111 0.000 2.610 704 V HA 0.264 4.021 4.120 -0.604 0.000 0.288 704 V C -1.102 175.116 176.094 0.207 0.000 1.055 704 V CA -0.342 62.103 62.300 0.242 0.000 0.902 704 V CB 1.296 33.201 31.823 0.137 0.000 1.030 704 V HN 0.448 nan 8.190 nan 0.000 0.448 705 I N 3.717 124.471 120.570 0.308 0.000 2.297 705 I HA 0.383 4.191 4.170 -0.604 0.000 0.291 705 I C 0.645 176.929 176.117 0.279 0.000 1.033 705 I CA -0.432 60.924 61.300 0.094 0.000 1.253 705 I CB 1.079 38.974 38.000 -0.175 0.000 1.396 705 I HN 0.551 nan 8.210 nan 0.000 0.476 706 E N 3.379 123.743 120.200 0.274 0.000 2.425 706 E HA 0.067 4.054 4.350 -0.604 0.000 0.258 706 E C 0.427 177.160 176.600 0.222 0.000 1.151 706 E CA -0.014 56.530 56.400 0.240 0.000 0.958 706 E CB 0.465 30.289 29.700 0.208 0.000 0.968 706 E HN 0.668 nan 8.360 nan 0.000 0.451 707 T N -0.906 113.699 114.554 0.086 0.000 2.919 707 T HA 0.414 4.402 4.350 -0.604 0.000 0.302 707 T C 1.091 175.744 174.700 -0.077 0.000 1.031 707 T CA -0.004 62.115 62.100 0.031 0.000 1.127 707 T CB 0.935 69.807 68.868 0.006 0.000 0.952 707 T HN 0.728 nan 8.240 nan 0.000 0.540 708 G N 1.370 110.128 108.800 -0.069 0.000 2.254 708 G HA2 -0.215 3.383 3.960 -0.604 0.000 0.225 708 G HA3 -0.215 3.383 3.960 -0.604 0.000 0.225 708 G C -0.018 174.793 174.900 -0.150 0.000 1.003 708 G CA -0.221 44.790 45.100 -0.149 0.000 0.622 708 G HN 0.852 nan 8.290 nan 0.000 0.507 709 Y N 1.417 121.676 120.300 -0.069 0.000 2.425 709 Y HA 0.507 4.694 4.550 -0.606 0.000 0.331 709 Y C 1.522 177.394 175.900 -0.046 0.000 1.157 709 Y CA -0.546 57.518 58.100 -0.060 0.000 1.372 709 Y CB 0.527 38.949 38.460 -0.064 0.000 1.253 709 Y HN 0.177 nan 8.280 nan 0.000 0.536 710 L N 4.778 126.093 121.223 0.154 0.000 2.397 710 L HA 0.412 4.389 4.340 -0.604 0.000 0.271 710 L C -0.190 176.709 176.870 0.047 0.000 1.148 710 L CA -0.646 54.245 54.840 0.085 0.000 0.825 710 L CB 0.249 42.372 42.059 0.107 0.000 1.117 710 L HN 0.413 nan 8.230 nan 0.000 0.456 711 V N -0.831 119.079 119.914 -0.007 0.000 2.962 711 V HA 0.827 4.585 4.120 -0.604 0.000 0.313 711 V C -0.480 175.566 176.094 -0.080 0.000 1.099 711 V CA -0.422 61.836 62.300 -0.069 0.000 0.971 711 V CB 1.893 33.638 31.823 -0.131 0.000 1.028 711 V HN 0.783 nan 8.190 nan 0.000 0.430 712 T N 1.814 116.312 114.554 -0.092 0.000 2.831 712 T HA 0.706 4.693 4.350 -0.604 0.000 0.287 712 T C -1.212 173.433 174.700 -0.092 0.000 1.070 712 T CA -0.702 61.352 62.100 -0.076 0.000 1.010 712 T CB 1.673 70.518 68.868 -0.038 0.000 1.264 712 T HN 0.783 nan 8.240 nan 0.000 0.532 713 L N 2.021 123.210 121.223 -0.056 0.000 2.322 713 L HA 0.670 4.647 4.340 -0.604 0.000 0.279 713 L C -0.167 176.696 176.870 -0.012 0.000 1.036 713 L CA -0.573 54.250 54.840 -0.028 0.000 0.807 713 L CB 1.650 43.718 42.059 0.014 0.000 1.226 713 L HN 0.711 nan 8.230 nan 0.000 0.433 714 E N 3.645 123.841 120.200 -0.007 0.000 2.278 714 E HA 0.185 4.172 4.350 -0.604 0.000 0.272 714 E C -1.048 175.556 176.600 0.007 0.000 0.890 714 E CA -0.681 55.717 56.400 -0.003 0.000 0.770 714 E CB 1.314 31.004 29.700 -0.017 0.000 1.212 714 E HN 0.423 nan 8.360 nan 0.000 0.415 715 K N 2.872 123.280 120.400 0.013 0.000 3.777 715 K HA -0.259 3.699 4.320 -0.604 0.000 0.276 715 K C 0.503 177.121 176.600 0.030 0.000 0.877 715 K CA 0.884 57.182 56.287 0.018 0.000 0.724 715 K CB -1.631 30.874 32.500 0.009 0.000 1.589 715 K HN 1.038 nan 8.250 nan 0.000 0.444 716 G N 0.152 108.982 108.800 0.050 0.000 2.203 716 G HA2 -0.353 3.244 3.960 -0.604 0.000 0.263 716 G HA3 -0.353 3.244 3.960 -0.604 0.000 0.263 716 G C -0.091 174.866 174.900 0.096 0.000 1.012 716 G CA 1.275 46.423 45.100 0.081 0.000 0.749 716 G HN 0.470 nan 8.290 nan 0.000 0.512 717 K N -0.986 119.455 120.400 0.069 0.000 2.509 717 K HA 0.706 4.663 4.320 -0.604 0.000 0.266 717 K C 0.213 176.822 176.600 0.015 0.000 0.987 717 K CA -0.928 55.392 56.287 0.056 0.000 0.868 717 K CB 1.762 34.261 32.500 -0.003 0.000 1.421 717 K HN 0.403 nan 8.250 nan 0.000 0.444 718 I N -0.910 119.648 120.570 -0.021 0.000 2.437 718 I HA 0.639 4.447 4.170 -0.604 0.000 0.298 718 I C -0.386 175.649 176.117 -0.137 0.000 0.984 718 I CA -0.505 60.729 61.300 -0.109 0.000 1.214 718 I CB 1.456 39.347 38.000 -0.181 0.000 1.365 718 I HN 0.594 nan 8.210 nan 0.000 0.469 719 R N 3.173 123.592 120.500 -0.135 0.000 2.831 719 R HA 0.579 4.556 4.340 -0.604 0.000 0.266 719 R C -1.181 175.035 176.300 -0.141 0.000 1.051 719 R CA -1.248 54.767 56.100 -0.142 0.000 0.943 719 R CB 0.926 31.163 30.300 -0.105 0.000 1.228 719 R HN 0.492 nan 8.270 nan 0.000 0.467 720 K N 0.402 120.703 120.400 -0.164 0.000 2.469 720 K HA 0.210 4.167 4.320 -0.604 0.000 0.274 720 K C -0.357 176.196 176.600 -0.078 0.000 0.983 720 K CA 0.581 56.779 56.287 -0.149 0.000 0.974 720 K CB 0.684 33.054 32.500 -0.217 0.000 0.913 720 K HN 0.606 nan 8.250 nan 0.000 0.493 721 A N 3.332 126.131 122.820 -0.034 0.000 2.274 721 A HA 0.227 4.185 4.320 -0.604 0.000 0.309 721 A C -0.282 177.302 177.584 -0.000 0.000 1.226 721 A CA -0.730 51.300 52.037 -0.012 0.000 0.853 721 A CB 0.445 19.453 19.000 0.012 0.000 1.146 721 A HN 0.625 nan 8.150 nan 0.000 0.518 722 E N 1.502 121.698 120.200 -0.008 0.000 2.961 722 E HA 0.300 4.287 4.350 -0.604 0.000 0.254 722 E C -0.271 176.328 176.600 -0.002 0.000 1.192 722 E CA -0.800 55.598 56.400 -0.004 0.000 1.069 722 E CB 0.442 30.135 29.700 -0.011 0.000 1.338 722 E HN 0.639 nan 8.360 nan 0.000 0.596 723 K N -0.673 119.725 120.400 -0.004 0.000 2.180 723 K HA 0.209 4.166 4.320 -0.604 0.000 0.251 723 K C 1.038 177.631 176.600 -0.012 0.000 1.014 723 K CA 0.918 57.200 56.287 -0.008 0.000 0.913 723 K CB 0.220 32.714 32.500 -0.010 0.000 1.008 723 K HN 0.601 nan 8.250 nan 0.000 0.490 724 G N 1.339 110.128 108.800 -0.018 0.000 2.746 724 G HA2 -0.373 3.225 3.960 -0.604 0.000 0.236 724 G HA3 -0.373 3.225 3.960 -0.604 0.000 0.236 724 G C -0.096 174.793 174.900 -0.019 0.000 1.172 724 G CA 0.776 45.865 45.100 -0.020 0.000 0.736 724 G HN 0.720 nan 8.290 nan 0.000 0.519 725 E N 1.391 121.583 120.200 -0.014 0.000 2.459 725 E HA 0.225 4.212 4.350 -0.604 0.000 0.264 725 E C 0.322 176.916 176.600 -0.010 0.000 1.055 725 E CA 0.313 56.707 56.400 -0.011 0.000 0.957 725 E CB 0.340 30.035 29.700 -0.010 0.000 0.952 725 E HN 0.335 nan 8.360 nan 0.000 0.448 726 K N 2.469 122.867 120.400 -0.004 0.000 2.297 726 K HA 0.229 4.186 4.320 -0.604 0.000 0.286 726 K C -0.151 176.464 176.600 0.026 0.000 1.053 726 K CA -0.190 56.100 56.287 0.004 0.000 0.940 726 K CB 0.544 33.050 32.500 0.010 0.000 1.019 726 K HN 0.360 nan 8.250 nan 0.000 0.475 727 I N 5.247 125.855 120.570 0.063 0.000 2.337 727 I HA -0.001 3.807 4.170 -0.604 0.000 0.291 727 I C 1.499 177.715 176.117 0.166 0.000 1.046 727 I CA -0.148 61.234 61.300 0.136 0.000 1.324 727 I CB 0.438 38.609 38.000 0.285 0.000 1.409 727 I HN 0.597 nan 8.210 nan 0.000 0.494 728 I N 2.916 123.517 120.570 0.051 0.000 2.852 728 I HA 0.488 4.295 4.170 -0.604 0.000 0.264 728 I C 1.024 177.127 176.117 -0.023 0.000 1.179 728 I CA 0.373 61.680 61.300 0.012 0.000 1.480 728 I CB -0.202 37.748 38.000 -0.083 0.000 1.111 728 I HN 0.591 nan 8.210 nan 0.000 0.441 729 G N 0.002 108.768 108.800 -0.057 0.000 2.435 729 G HA2 0.583 4.180 3.960 -0.604 0.000 0.296 729 G HA3 0.583 4.180 3.960 -0.604 0.000 0.296 729 G C -1.782 173.069 174.900 -0.083 0.000 1.240 729 G CA -0.120 44.921 45.100 -0.098 0.000 0.872 729 G HN -0.009 nan 8.290 nan 0.000 0.480 730 V N 0.983 120.850 119.914 -0.079 0.000 2.808 730 V HA 0.431 4.188 4.120 -0.604 0.000 0.308 730 V C -0.222 175.860 176.094 -0.020 0.000 1.099 730 V CA -0.896 61.378 62.300 -0.043 0.000 0.920 730 V CB 1.815 33.600 31.823 -0.063 0.000 1.014 730 V HN 0.696 nan 8.190 nan 0.000 0.425 731 I N 3.036 123.618 120.570 0.020 0.000 2.710 731 I HA 0.256 4.063 4.170 -0.604 0.000 0.286 731 I C 0.625 176.755 176.117 0.022 0.000 1.181 731 I CA 1.071 62.406 61.300 0.058 0.000 1.430 731 I CB 0.914 38.997 38.000 0.137 0.000 1.367 731 I HN 0.794 nan 8.210 nan 0.000 0.577 732 S N 4.989 120.693 115.700 0.007 0.000 2.541 732 S HA 0.434 4.542 4.470 -0.604 0.000 0.280 732 S C 0.135 174.715 174.600 -0.035 0.000 1.112 732 S CA -0.593 57.592 58.200 -0.025 0.000 0.925 732 S CB 1.507 64.682 63.200 -0.042 0.000 1.067 732 S HN 0.635 nan 8.310 nan 0.000 0.479 733 E N 1.558 121.736 120.200 -0.037 0.000 2.526 733 E HA 0.100 4.088 4.350 -0.604 0.000 0.208 733 E C 0.496 177.063 176.600 -0.056 0.000 0.997 733 E CA 0.214 56.590 56.400 -0.040 0.000 0.961 733 E CB 0.615 30.299 29.700 -0.027 0.000 1.030 733 E HN 0.780 nan 8.360 nan 0.000 0.483 734 T N -1.710 112.804 114.554 -0.066 0.000 3.134 734 T HA 0.404 4.391 4.350 -0.604 0.000 0.260 734 T C 0.703 175.335 174.700 -0.113 0.000 1.027 734 T CA -0.407 61.645 62.100 -0.081 0.000 0.913 734 T CB 0.459 69.284 68.868 -0.073 0.000 1.046 734 T HN 0.047 nan 8.240 nan 0.000 0.553 735 A N 0.942 123.694 122.820 -0.114 0.000 2.404 735 A HA 0.647 4.605 4.320 -0.604 0.000 0.273 735 A C 1.560 179.026 177.584 -0.196 0.000 1.144 735 A CA -0.156 51.799 52.037 -0.136 0.000 0.806 735 A CB 0.101 19.041 19.000 -0.100 0.000 1.080 735 A HN 0.440 nan 8.150 nan 0.000 0.509 736 G N 1.225 109.852 108.800 -0.287 0.000 2.683 736 G HA2 0.335 3.932 3.960 -0.604 0.000 0.213 736 G HA3 0.335 3.932 3.960 -0.604 0.000 0.213 736 G C -0.064 174.348 174.900 -0.812 0.000 1.142 736 G CA 0.304 45.087 45.100 -0.528 0.000 0.793 736 G HN 0.515 nan 8.290 nan 0.000 0.534 737 F N -0.612 119.277 119.950 -0.101 0.000 2.617 737 F HA 0.535 5.259 4.527 0.328 0.000 0.325 737 F C -0.679 175.144 175.800 0.037 0.000 1.179 737 F CA -1.138 56.869 58.000 0.012 0.000 0.965 737 F CB 2.368 41.453 39.000 0.141 0.000 1.232 737 F HN -0.069 nan 8.300 nan 0.000 0.461 738 V N 5.552 125.570 119.914 0.174 0.000 2.686 738 V HA 0.750 4.507 4.120 -0.604 0.000 0.306 738 V C -1.535 174.635 176.094 0.127 0.000 1.065 738 V CA -0.698 61.667 62.300 0.108 0.000 0.894 738 V CB 1.938 33.751 31.823 -0.017 0.000 1.004 738 V HN 0.629 nan 8.190 nan 0.000 0.424 739 L N 6.117 127.411 121.223 0.118 0.000 2.334 739 L HA 0.915 4.893 4.340 -0.604 0.000 0.275 739 L C 1.268 178.195 176.870 0.095 0.000 1.036 739 L CA 0.041 54.935 54.840 0.090 0.000 0.807 739 L CB 1.503 43.600 42.059 0.064 0.000 1.231 739 L HN 1.067 nan 8.230 nan 0.000 0.438 740 G N 0.449 109.264 108.800 0.025 0.000 2.159 740 G HA2 -0.204 3.393 3.960 -0.604 0.000 0.227 740 G HA3 -0.204 3.393 3.960 -0.604 0.000 0.227 740 G C 0.008 174.774 174.900 -0.224 0.000 0.986 740 G CA 0.029 45.084 45.100 -0.075 0.000 0.651 740 G HN 0.788 nan 8.290 nan 0.000 0.523 741 E N 1.357 121.473 120.200 -0.140 0.000 1.893 741 E HA 0.549 4.536 4.350 -0.604 0.000 0.269 741 E C -0.040 176.381 176.600 -0.297 0.000 1.129 741 E CA -0.272 55.893 56.400 -0.392 0.000 0.904 741 E CB 0.702 30.290 29.700 -0.187 0.000 1.077 741 E HN 0.155 nan 8.360 nan 0.000 0.407 742 S N 2.264 117.793 115.700 -0.285 0.000 2.455 742 S HA 0.082 4.189 4.470 -0.604 0.000 0.278 742 S C 0.638 175.260 174.600 0.036 0.000 1.216 742 S CA -0.405 57.737 58.200 -0.096 0.000 1.055 742 S CB 0.808 63.962 63.200 -0.077 0.000 0.939 742 S HN 0.681 nan 8.310 nan 0.000 0.494 743 S N 2.225 117.972 115.700 0.079 0.000 2.819 743 S HA 0.506 4.614 4.470 -0.604 0.000 0.249 743 S C 0.354 175.216 174.600 0.436 0.000 1.030 743 S CA -0.485 57.746 58.200 0.052 0.000 1.052 743 S CB -0.397 62.596 63.200 -0.344 0.000 1.017 743 S HN 0.763 nan 8.310 nan 0.000 0.576 744 F N 0.370 120.453 119.950 0.222 0.000 1.819 744 F HA 0.025 4.193 4.527 -0.598 0.000 0.250 744 F C -0.477 175.365 175.800 0.070 0.000 1.284 744 F CA -0.092 57.980 58.000 0.120 0.000 1.187 744 F CB -0.460 38.568 39.000 0.046 0.000 2.125 744 F HN 0.452 nan 8.300 nan 0.000 0.100 745 E N 0.204 120.469 120.200 0.108 0.000 2.396 745 E HA 0.180 4.167 4.350 -0.604 0.000 0.280 745 E C -1.623 174.483 176.600 -0.823 0.000 1.065 745 E CA -0.835 55.403 56.400 -0.269 0.000 0.831 745 E CB 1.282 30.915 29.700 -0.112 0.000 1.272 745 E HN 0.157 nan 8.360 nan 0.000 0.443 746 W N 3.872 124.473 121.300 -1.165 0.000 2.343 746 W HA 0.000 4.300 4.660 -0.601 0.000 0.337 746 W C 1.411 177.744 176.519 -0.312 0.000 1.320 746 W CA 0.842 57.699 57.345 -0.813 0.000 1.290 746 W CB 0.991 30.301 29.460 -0.250 0.000 1.206 746 W HN 0.783 nan 8.180 nan 0.000 0.565 747 Q N 3.744 123.170 119.800 -0.623 0.000 2.389 747 Q HA -0.125 3.852 4.340 -0.604 0.000 0.213 747 Q C 1.612 177.141 176.000 -0.786 0.000 0.989 747 Q CA 2.189 57.642 55.803 -0.583 0.000 0.891 747 Q CB -0.708 27.773 28.738 -0.428 0.000 0.923 747 Q HN 0.621 nan 8.270 nan 0.000 0.455 748 G N -0.728 107.192 108.800 -1.466 0.000 3.020 748 G HA2 0.320 3.918 3.960 -0.604 0.000 0.217 748 G HA3 0.320 3.918 3.960 -0.604 0.000 0.217 748 G C 1.344 175.988 174.900 -0.427 0.000 1.144 748 G CA 0.101 44.423 45.100 -1.297 0.000 0.760 748 G HN 0.483 nan 8.290 nan 0.000 0.548 749 A N 0.330 123.078 122.820 -0.120 0.000 1.909 749 A HA -0.051 3.906 4.320 -0.604 0.000 0.221 749 A C 1.278 178.722 177.584 -0.234 0.000 1.223 749 A CA 1.545 53.506 52.037 -0.127 0.000 0.658 749 A CB -0.678 18.150 19.000 -0.286 0.000 0.831 749 A HN 0.333 nan 8.150 nan 0.000 0.462 750 V N -0.003 119.772 119.914 -0.233 0.000 2.539 750 V HA 0.396 4.154 4.120 -0.604 0.000 0.292 750 V C 0.375 176.359 176.094 -0.183 0.000 1.045 750 V CA -0.639 61.535 62.300 -0.209 0.000 0.945 750 V CB 1.410 33.094 31.823 -0.231 0.000 0.993 750 V HN 0.445 nan 8.190 nan 0.000 0.464 751 L N 3.797 124.934 121.223 -0.144 0.000 2.464 751 L HA 0.372 4.349 4.340 -0.604 0.000 0.264 751 L C 0.225 177.012 176.870 -0.139 0.000 1.199 751 L CA 0.300 55.070 54.840 -0.118 0.000 0.818 751 L CB 0.458 42.471 42.059 -0.076 0.000 1.102 751 L HN 0.625 nan 8.230 nan 0.000 0.473 752 K N 0.543 120.876 120.400 -0.111 0.000 2.502 752 K HA 0.308 4.265 4.320 -0.604 0.000 0.257 752 K C -0.895 175.665 176.600 -0.066 0.000 0.938 752 K CA -0.916 55.314 56.287 -0.095 0.000 0.819 752 K CB 1.711 34.153 32.500 -0.098 0.000 1.333 752 K HN 0.603 nan 8.250 nan 0.000 0.434 753 N N 0.024 118.701 118.700 -0.039 0.000 2.294 753 N HA -0.079 4.298 4.740 -0.604 0.000 0.275 753 N C 0.534 175.984 175.510 -0.101 0.000 1.291 753 N CA -0.072 52.953 53.050 -0.042 0.000 0.933 753 N CB 0.167 38.666 38.487 0.020 0.000 1.096 753 N HN 0.662 nan 8.380 nan 0.000 0.525 754 E N -1.796 118.273 120.200 -0.219 0.000 2.338 754 E HA -0.083 3.905 4.350 -0.604 0.000 0.197 754 E C 0.037 176.357 176.600 -0.467 0.000 1.007 754 E CA 0.863 57.025 56.400 -0.398 0.000 0.849 754 E CB -0.471 28.880 29.700 -0.581 0.000 0.774 754 E HN 0.532 nan 8.360 nan 0.000 0.506 755 F N 0.310 120.256 119.950 -0.007 0.000 2.684 755 F HA 0.423 4.588 4.527 -0.605 0.000 0.298 755 F C 1.537 177.329 175.800 -0.013 0.000 1.120 755 F CA -0.065 57.932 58.000 -0.005 0.000 1.332 755 F CB 0.954 39.954 39.000 0.000 0.000 0.986 755 F HN 0.139 nan 8.300 nan 0.000 0.524 756 G N 0.083 108.930 108.800 0.079 0.000 2.184 756 G HA2 -0.244 3.354 3.960 -0.604 0.000 0.264 756 G HA3 -0.244 3.354 3.960 -0.604 0.000 0.264 756 G C 0.792 175.705 174.900 0.022 0.000 0.975 756 G CA -0.063 45.054 45.100 0.029 0.000 0.642 756 G HN 0.770 nan 8.290 nan 0.000 0.536 757 G N -0.176 108.664 108.800 0.067 0.000 2.390 757 G HA2 0.551 4.148 3.960 -0.604 0.000 0.270 757 G HA3 0.551 4.148 3.960 -0.604 0.000 0.270 757 G C 0.419 175.321 174.900 0.002 0.000 1.211 757 G CA -0.618 44.516 45.100 0.056 0.000 0.842 757 G HN 0.682 nan 8.290 nan 0.000 0.519 758 I N 1.952 122.492 120.570 -0.049 0.000 2.845 758 I HA -0.100 3.707 4.170 -0.604 0.000 0.290 758 I C 0.625 176.594 176.117 -0.247 0.000 1.202 758 I CA 0.502 61.666 61.300 -0.227 0.000 1.406 758 I CB 0.272 38.027 38.000 -0.408 0.000 1.383 758 I HN 0.237 nan 8.210 nan 0.000 0.549 759 I N 7.795 128.238 120.570 -0.212 0.000 2.452 759 I HA 0.031 3.838 4.170 -0.604 0.000 0.287 759 I C -0.447 175.541 176.117 -0.215 0.000 1.079 759 I CA 0.135 61.369 61.300 -0.110 0.000 1.387 759 I CB 0.049 38.007 38.000 -0.069 0.000 1.404 759 I HN 0.367 nan 8.210 nan 0.000 0.522 760 Y N 5.049 125.348 120.300 -0.002 0.000 2.341 760 Y HA 0.261 4.446 4.550 -0.608 0.000 0.337 760 Y C 0.488 176.382 175.900 -0.011 0.000 1.014 760 Y CA -0.901 57.199 58.100 -0.000 0.000 1.111 760 Y CB 1.161 39.627 38.460 0.010 0.000 1.194 760 Y HN 0.521 nan 8.280 nan 0.000 0.462 761 E N 2.602 122.871 120.200 0.114 0.000 2.343 761 E HA 0.165 4.152 4.350 -0.604 0.000 0.269 761 E C -0.897 175.710 176.600 0.012 0.000 1.047 761 E CA -0.741 55.685 56.400 0.043 0.000 0.874 761 E CB 1.266 30.971 29.700 0.008 0.000 1.033 761 E HN 0.665 nan 8.360 nan 0.000 0.409 762 E N 3.207 123.381 120.200 -0.043 0.000 2.081 762 E HA 0.229 4.216 4.350 -0.604 0.000 0.281 762 E C -1.051 175.421 176.600 -0.213 0.000 0.986 762 E CA -0.732 55.598 56.400 -0.117 0.000 0.796 762 E CB 1.300 30.952 29.700 -0.079 0.000 1.085 762 E HN 0.424 nan 8.360 nan 0.000 0.398 763 V N 3.502 123.156 119.914 -0.434 0.000 2.539 763 V HA 0.400 4.158 4.120 -0.604 0.000 0.292 763 V C 0.288 176.077 176.094 -0.509 0.000 1.045 763 V CA -0.621 61.355 62.300 -0.541 0.000 0.945 763 V CB 1.694 33.005 31.823 -0.852 0.000 0.993 763 V HN 0.654 nan 8.190 nan 0.000 0.464 764 T N 2.832 117.221 114.554 -0.274 0.000 2.887 764 T HA 0.664 4.651 4.350 -0.604 0.000 0.288 764 T C 0.102 174.757 174.700 -0.075 0.000 1.021 764 T CA -0.277 61.731 62.100 -0.154 0.000 1.000 764 T CB 2.235 71.045 68.868 -0.096 0.000 1.034 764 T HN 0.853 nan 8.240 nan 0.000 0.467 765 T N 0.878 115.420 114.554 -0.019 0.000 1.730 765 T HA 0.232 4.220 4.350 -0.604 0.000 0.172 765 T C -0.743 173.974 174.700 0.027 0.000 0.692 765 T CA -0.688 61.431 62.100 0.032 0.000 1.059 765 T CB -0.004 68.929 68.868 0.108 0.000 3.166 765 T HN 0.545 nan 8.240 nan 0.000 0.409 766 E N 2.577 122.800 120.200 0.038 0.000 1.944 766 E HA 0.286 4.273 4.350 -0.604 0.000 0.272 766 E C -0.619 175.992 176.600 0.019 0.000 1.195 766 E CA 0.072 56.488 56.400 0.027 0.000 0.926 766 E CB 0.046 29.764 29.700 0.030 0.000 1.051 766 E HN 0.513 nan 8.360 nan 0.000 0.404 767 D N 3.102 123.508 120.400 0.011 0.000 3.044 767 D HA -0.211 4.066 4.640 -0.604 0.000 0.223 767 D C 0.301 176.603 176.300 0.004 0.000 1.191 767 D CA 1.969 55.972 54.000 0.005 0.000 0.881 767 D CB -0.822 39.982 40.800 0.006 0.000 1.115 767 D HN 0.878 nan 8.370 nan 0.000 0.408 768 G N -0.986 107.818 108.800 0.006 0.000 3.030 768 G HA2 0.073 3.671 3.960 -0.604 0.000 0.233 768 G HA3 0.073 3.671 3.960 -0.604 0.000 0.233 768 G C 0.039 174.946 174.900 0.011 0.000 1.091 768 G CA -0.020 45.079 45.100 -0.002 0.000 1.113 768 G HN 1.195 nan 8.290 nan 0.000 0.556 769 V N -1.692 118.244 119.914 0.036 0.000 2.488 769 V HA 0.790 4.548 4.120 -0.604 0.000 0.277 769 V C 0.359 176.489 176.094 0.060 0.000 1.046 769 V CA -0.891 61.449 62.300 0.068 0.000 0.986 769 V CB 1.306 33.194 31.823 0.109 0.000 0.989 769 V HN 0.449 nan 8.190 nan 0.000 0.475 770 K N 5.396 125.818 120.400 0.036 0.000 2.221 770 K HA 0.794 4.751 4.320 -0.604 0.000 0.258 770 K C -0.921 175.709 176.600 0.049 0.000 0.944 770 K CA -0.316 55.936 56.287 -0.059 0.000 0.823 770 K CB 1.969 34.426 32.500 -0.071 0.000 1.113 770 K HN 0.821 nan 8.250 nan 0.000 0.431 771 F N -0.743 119.201 119.950 -0.010 0.000 2.626 771 F HA 0.524 4.688 4.527 -0.605 0.000 0.311 771 F C -1.229 174.569 175.800 -0.003 0.000 1.088 771 F CA -1.455 56.535 58.000 -0.016 0.000 0.949 771 F CB 1.031 40.024 39.000 -0.010 0.000 1.322 771 F HN 0.255 nan 8.300 nan 0.000 0.461 772 K N 1.496 122.029 120.400 0.221 0.000 2.185 772 K HA 0.756 4.714 4.320 -0.604 0.000 0.269 772 K C -1.126 175.700 176.600 0.377 0.000 0.987 772 K CA -0.849 55.540 56.287 0.170 0.000 0.865 772 K CB 2.117 34.600 32.500 -0.027 0.000 1.090 772 K HN 0.993 nan 8.250 nan 0.000 0.450 773 R N 1.267 121.991 120.500 0.373 0.000 2.686 773 R HA 0.505 4.483 4.340 -0.604 0.000 0.286 773 R C -2.816 173.604 176.300 0.200 0.000 0.969 773 R CA -2.074 54.228 56.100 0.337 0.000 0.898 773 R CB 1.303 31.791 30.300 0.313 0.000 1.183 773 R HN 0.373 nan 8.270 nan 0.000 0.456 774 P HA -0.061 nan 4.420 nan 0.000 0.269 774 P C -0.889 176.341 177.300 -0.116 0.000 1.217 774 P CA -0.393 62.592 63.100 -0.191 0.000 0.783 774 P CB 0.584 32.162 31.700 -0.204 0.000 0.898 775 L N 4.010 125.140 121.223 -0.155 0.000 2.356 775 L HA 0.438 4.415 4.340 -0.604 0.000 0.264 775 L C -2.400 174.413 176.870 -0.095 0.000 1.029 775 L CA -2.472 52.313 54.840 -0.093 0.000 0.897 775 L CB 0.702 42.716 42.059 -0.075 0.000 1.256 775 L HN 0.162 nan 8.230 nan 0.000 0.444 776 P HA 0.054 nan 4.420 nan 0.000 0.267 776 P C -0.642 176.645 177.300 -0.023 0.000 1.200 776 P CA -0.089 62.952 63.100 -0.098 0.000 0.772 776 P CB 0.454 32.093 31.700 -0.102 0.000 0.855 777 N N 3.218 121.932 118.700 0.024 0.000 2.508 777 N HA 0.081 4.458 4.740 -0.604 0.000 0.264 777 N C -1.496 174.110 175.510 0.160 0.000 1.216 777 N CA -1.609 51.510 53.050 0.116 0.000 0.943 777 N CB -0.113 38.509 38.487 0.225 0.000 1.113 777 N HN 0.207 nan 8.380 nan 0.000 0.447 778 P HA -0.004 nan 4.420 nan 0.000 0.219 778 P C -0.105 177.275 177.300 0.134 0.000 1.150 778 P CA 1.060 64.226 63.100 0.110 0.000 0.814 778 P CB 0.271 32.016 31.700 0.074 0.000 0.787 779 D N -1.826 118.677 120.400 0.172 0.000 2.363 779 D HA 0.002 4.279 4.640 -0.604 0.000 0.226 779 D C 0.326 176.708 176.300 0.138 0.000 1.020 779 D CA 0.055 54.142 54.000 0.145 0.000 0.892 779 D CB -0.700 40.211 40.800 0.185 0.000 0.900 779 D HN 0.166 nan 8.370 nan 0.000 0.531 780 F N 1.387 121.402 119.950 0.108 0.000 2.529 780 F HA 0.153 4.318 4.527 -0.604 0.000 0.365 780 F C 0.182 175.975 175.800 -0.012 0.000 1.102 780 F CA 0.005 58.058 58.000 0.088 0.000 1.271 780 F CB 0.652 39.738 39.000 0.144 0.000 1.120 780 F HN -0.275 nan 8.300 nan 0.000 0.579 781 D N 7.856 127.563 120.400 -1.154 0.000 2.473 781 D HA 0.270 4.548 4.640 -0.604 0.000 0.253 781 D C -1.990 173.676 176.300 -1.057 0.000 1.233 781 D CA -1.905 51.589 54.000 -0.843 0.000 0.908 781 D CB 1.843 42.350 40.800 -0.488 0.000 1.170 781 D HN 0.241 nan 8.370 nan 0.000 0.558 782 P HA 0.027 nan 4.420 nan 0.000 0.242 782 P C 0.432 177.636 177.300 -0.160 0.000 1.197 782 P CA 0.350 63.293 63.100 -0.261 0.000 0.765 782 P CB 0.613 32.351 31.700 0.063 0.000 0.936 783 N N -0.535 118.047 118.700 -0.196 0.000 2.376 783 N HA -0.030 4.347 4.740 -0.604 0.000 0.177 783 N C 0.881 176.308 175.510 -0.139 0.000 1.024 783 N CA 0.723 53.695 53.050 -0.131 0.000 0.893 783 N CB -0.248 38.170 38.487 -0.115 0.000 0.980 783 N HN -0.026 nan 8.380 nan 0.000 0.439 784 K N 1.497 121.770 120.400 -0.212 0.000 2.295 784 K HA 0.111 4.068 4.320 -0.604 0.000 0.270 784 K C -0.503 176.035 176.600 -0.105 0.000 1.011 784 K CA -0.046 56.131 56.287 -0.183 0.000 0.953 784 K CB 0.520 32.850 32.500 -0.283 0.000 0.956 784 K HN 0.050 nan 8.250 nan 0.000 0.477 785 N N 1.820 120.494 118.700 -0.045 0.000 2.392 785 N HA 0.090 4.468 4.740 -0.604 0.000 0.283 785 N C -1.553 174.008 175.510 0.085 0.000 1.003 785 N CA -0.429 52.636 53.050 0.025 0.000 0.892 785 N CB 0.538 39.031 38.487 0.010 0.000 1.193 785 N HN 0.409 nan 8.380 nan 0.000 0.487 786 Y N 3.909 124.217 120.300 0.014 0.000 2.336 786 Y HA 0.477 4.663 4.550 -0.607 0.000 0.335 786 Y C -0.681 175.254 175.900 0.059 0.000 1.046 786 Y CA -0.690 57.443 58.100 0.054 0.000 1.198 786 Y CB 0.441 38.978 38.460 0.127 0.000 1.182 786 Y HN 0.433 nan 8.280 nan 0.000 0.502 787 I N 9.694 129.918 120.570 -0.577 0.000 2.321 787 I HA 0.340 4.147 4.170 -0.604 0.000 0.291 787 I C -2.116 173.463 176.117 -0.896 0.000 0.998 787 I CA -2.341 58.635 61.300 -0.541 0.000 1.227 787 I CB 0.999 38.862 38.000 -0.228 0.000 1.368 787 I HN 0.572 nan 8.210 nan 0.000 0.466 788 P HA 0.111 nan 4.420 nan 0.000 0.270 788 P C 0.543 177.653 177.300 -0.317 0.000 1.221 788 P CA -0.170 62.677 63.100 -0.423 0.000 0.788 788 P CB 0.616 32.200 31.700 -0.193 0.000 0.904 789 R N 0.398 120.673 120.500 -0.375 0.000 2.148 789 R HA -0.049 3.928 4.340 -0.604 0.000 0.223 789 R C 1.719 177.806 176.300 -0.356 0.000 1.088 789 R CA 1.506 57.285 56.100 -0.536 0.000 0.985 789 R CB -0.504 29.071 30.300 -1.208 0.000 0.880 789 R HN 0.573 nan 8.270 nan 0.000 0.451 790 S N -0.154 115.365 115.700 -0.302 0.000 2.720 790 S HA -0.013 4.094 4.470 -0.604 0.000 0.222 790 S C 1.233 175.824 174.600 -0.014 0.000 0.958 790 S CA 0.417 58.582 58.200 -0.059 0.000 0.943 790 S CB 0.252 63.444 63.200 -0.014 0.000 0.779 790 S HN 0.319 nan 8.310 nan 0.000 0.526 791 Q N -0.657 119.122 119.800 -0.036 0.000 2.215 791 Q HA 0.322 4.299 4.340 -0.604 0.000 0.257 791 Q C 0.053 176.062 176.000 0.015 0.000 0.792 791 Q CA -0.327 55.466 55.803 -0.016 0.000 0.958 791 Q CB 0.606 29.314 28.738 -0.048 0.000 1.158 791 Q HN 0.299 nan 8.270 nan 0.000 0.490 792 R N 0.551 121.085 120.500 0.057 0.000 2.641 792 R HA 0.179 4.156 4.340 -0.604 0.000 0.269 792 R C 0.936 177.311 176.300 0.125 0.000 1.074 792 R CA 0.429 56.601 56.100 0.121 0.000 1.133 792 R CB 0.463 30.918 30.300 0.257 0.000 1.029 792 R HN 0.053 nan 8.270 nan 0.000 0.488 793 R N 1.099 121.646 120.500 0.078 0.000 2.223 793 R HA -0.040 3.937 4.340 -0.604 0.000 0.198 793 R C 1.288 177.619 176.300 0.052 0.000 0.984 793 R CA 0.553 56.677 56.100 0.040 0.000 1.018 793 R CB 0.222 30.541 30.300 0.032 0.000 0.945 793 R HN 0.666 nan 8.270 nan 0.000 0.479 794 E N 0.464 120.685 120.200 0.036 0.000 2.347 794 E HA -0.158 3.829 4.350 -0.604 0.000 0.196 794 E C -0.257 176.366 176.600 0.038 0.000 1.008 794 E CA 0.556 56.946 56.400 -0.017 0.000 0.852 794 E CB -0.071 29.512 29.700 -0.195 0.000 0.783 794 E HN 0.252 nan 8.360 nan 0.000 0.505 795 W N 1.280 122.688 121.300 0.179 0.000 2.335 795 W HA 0.305 4.605 4.660 -0.600 0.000 0.307 795 W C -0.223 176.452 176.519 0.260 0.000 1.117 795 W CA -0.656 56.852 57.345 0.272 0.000 1.228 795 W CB 0.725 30.268 29.460 0.138 0.000 1.240 795 W HN -0.005 nan 8.180 nan 0.000 0.468 796 H N 0.832 120.264 119.070 0.604 0.000 2.524 796 H HA 0.400 4.592 4.556 -0.607 0.000 0.353 796 H C -0.497 174.916 175.328 0.141 0.000 1.136 796 H CA -0.943 55.309 56.048 0.339 0.000 1.193 796 H CB 1.364 31.250 29.762 0.206 0.000 1.558 796 H HN 0.042 nan 8.280 nan 0.000 0.515 797 V N 3.855 123.729 119.914 -0.066 0.000 2.405 797 V HA 0.117 3.874 4.120 -0.604 0.000 0.264 797 V C -0.175 175.906 176.094 -0.022 0.000 1.048 797 V CA -0.344 61.769 62.300 -0.312 0.000 0.966 797 V CB 0.336 31.944 31.823 -0.358 0.000 1.015 797 V HN 0.449 nan 8.190 nan 0.000 0.477 798 V N 4.791 124.747 119.914 0.071 0.000 2.347 798 V HA 0.567 4.325 4.120 -0.604 0.000 0.280 798 V C 0.879 177.008 176.094 0.057 0.000 1.021 798 V CA -0.379 61.966 62.300 0.074 0.000 0.847 798 V CB 1.625 33.477 31.823 0.049 0.000 0.990 798 V HN 0.901 nan 8.190 nan 0.000 0.444 799 G N 4.072 112.875 108.800 0.005 0.000 2.355 799 G HA2 0.495 4.092 3.960 -0.604 0.000 0.276 799 G HA3 0.495 4.092 3.960 -0.604 0.000 0.276 799 G C 0.381 175.279 174.900 -0.003 0.000 1.198 799 G CA -0.298 44.806 45.100 0.005 0.000 0.876 799 G HN 0.730 nan 8.290 nan 0.000 0.478 800 L N 1.641 122.895 121.223 0.052 0.000 2.642 800 L HA 0.411 4.388 4.340 -0.604 0.000 0.233 800 L C 0.074 176.963 176.870 0.033 0.000 1.077 800 L CA 0.080 54.947 54.840 0.044 0.000 0.879 800 L CB 0.300 42.425 42.059 0.110 0.000 1.151 800 L HN 0.384 nan 8.230 nan 0.000 0.495 801 L N 0.106 121.386 121.223 0.095 0.000 2.493 801 L HA 0.821 4.799 4.340 -0.604 0.000 0.265 801 L C -0.457 176.513 176.870 0.167 0.000 0.954 801 L CA 0.223 55.138 54.840 0.124 0.000 0.844 801 L CB 1.833 43.997 42.059 0.175 0.000 1.302 801 L HN 0.106 nan 8.230 nan 0.000 0.405 802 G N 3.154 112.006 108.800 0.086 0.000 2.384 802 G HA2 -0.038 3.560 3.960 -0.604 0.000 0.668 802 G HA3 -0.038 3.560 3.960 -0.604 0.000 0.668 802 G C -1.374 173.520 174.900 -0.010 0.000 1.280 802 G CA -0.684 44.455 45.100 0.066 0.000 0.992 802 G HN 0.755 nan 8.290 nan 0.000 0.512 803 Q N -0.183 119.610 119.800 -0.013 0.000 2.286 803 Q HA 0.507 4.484 4.340 -0.604 0.000 0.265 803 Q C 0.129 176.101 176.000 -0.046 0.000 1.080 803 Q CA 0.522 56.309 55.803 -0.027 0.000 0.906 803 Q CB 0.497 29.226 28.738 -0.016 0.000 1.227 803 Q HN 0.468 nan 8.270 nan 0.000 0.409 804 I N 1.272 121.806 120.570 -0.059 0.000 2.498 804 I HA 0.493 4.300 4.170 -0.604 0.000 0.290 804 I C -0.286 175.802 176.117 -0.049 0.000 1.032 804 I CA -1.213 60.050 61.300 -0.063 0.000 1.073 804 I CB 1.917 39.866 38.000 -0.086 0.000 1.251 804 I HN 0.492 nan 8.210 nan 0.000 0.426 805 A N 5.904 128.701 122.820 -0.039 0.000 2.450 805 A HA 0.630 4.587 4.320 -0.604 0.000 0.255 805 A C -0.299 177.263 177.584 -0.036 0.000 1.096 805 A CA -0.119 51.902 52.037 -0.027 0.000 0.778 805 A CB 0.321 19.308 19.000 -0.022 0.000 1.031 805 A HN 0.494 nan 8.150 nan 0.000 0.494 806 V N 3.563 123.463 119.914 -0.024 0.000 2.735 806 V HA 0.361 4.118 4.120 -0.604 0.000 0.310 806 V C 0.222 176.298 176.094 -0.031 0.000 1.061 806 V CA -0.880 61.401 62.300 -0.032 0.000 0.913 806 V CB 1.935 33.758 31.823 -0.000 0.000 1.005 806 V HN 0.988 nan 8.190 nan 0.000 0.428 807 R N 3.919 124.357 120.500 -0.104 0.000 2.449 807 R HA 0.457 4.434 4.340 -0.604 0.000 0.296 807 R C -0.186 176.126 176.300 0.020 0.000 1.047 807 R CA 0.179 56.215 56.100 -0.107 0.000 1.018 807 R CB 0.217 30.282 30.300 -0.392 0.000 0.962 807 R HN 0.755 nan 8.270 nan 0.000 0.428 808 I N -1.128 119.516 120.570 0.123 0.000 2.846 808 I HA 0.527 4.334 4.170 -0.604 0.000 0.307 808 I C -0.478 175.751 176.117 0.187 0.000 1.053 808 I CA -1.296 60.078 61.300 0.124 0.000 1.050 808 I CB 2.140 40.202 38.000 0.103 0.000 1.239 808 I HN 0.468 nan 8.210 nan 0.000 0.439 809 D N 2.555 122.974 120.400 0.031 0.000 2.539 809 D HA 0.133 4.410 4.640 -0.604 0.000 0.280 809 D C 0.939 176.951 176.300 -0.481 0.000 1.208 809 D CA -0.276 53.572 54.000 -0.253 0.000 1.088 809 D CB 0.235 40.871 40.800 -0.273 0.000 1.149 809 D HN 0.690 nan 8.370 nan 0.000 0.596 810 E N -0.437 119.143 120.200 -1.034 0.000 2.204 810 E HA -0.212 3.776 4.350 -0.604 0.000 0.195 810 E C 1.580 178.047 176.600 -0.222 0.000 0.990 810 E CA 1.951 58.022 56.400 -0.547 0.000 0.821 810 E CB -1.208 28.187 29.700 -0.507 0.000 0.750 810 E HN 0.636 nan 8.360 nan 0.000 0.477 811 T N -0.661 113.769 114.554 -0.206 0.000 2.904 811 T HA 0.041 4.028 4.350 -0.604 0.000 0.267 811 T C 1.252 175.903 174.700 -0.082 0.000 1.059 811 T CA 0.374 62.400 62.100 -0.123 0.000 1.137 811 T CB -0.513 68.290 68.868 -0.108 0.000 0.879 811 T HN -0.022 nan 8.240 nan 0.000 0.467 812 V N 2.331 122.212 119.914 -0.055 0.000 2.599 812 V HA 0.259 4.016 4.120 -0.604 0.000 0.300 812 V C 0.295 176.397 176.094 0.012 0.000 1.034 812 V CA 0.202 62.499 62.300 -0.006 0.000 1.115 812 V CB 0.492 32.331 31.823 0.026 0.000 0.934 812 V HN 0.432 nan 8.190 nan 0.000 0.485 813 K N 3.003 123.425 120.400 0.036 0.000 2.385 813 K HA 0.415 4.373 4.320 -0.604 0.000 0.248 813 K C -0.468 176.211 176.600 0.132 0.000 0.955 813 K CA -0.872 55.457 56.287 0.070 0.000 0.816 813 K CB 2.222 34.748 32.500 0.042 0.000 1.250 813 K HN 0.730 nan 8.250 nan 0.000 0.434 814 Q N 0.036 119.902 119.800 0.110 0.000 2.333 814 Q HA 0.028 4.006 4.340 -0.604 0.000 0.299 814 Q C 0.718 176.779 176.000 0.102 0.000 1.067 814 Q CA 1.827 57.685 55.803 0.092 0.000 0.943 814 Q CB 0.263 29.040 28.738 0.064 0.000 1.233 814 Q HN 0.832 nan 8.270 nan 0.000 0.401 815 G N 2.099 110.923 108.800 0.040 0.000 2.180 815 G HA2 -0.275 3.322 3.960 -0.604 0.000 0.263 815 G HA3 -0.275 3.322 3.960 -0.604 0.000 0.263 815 G C -0.208 174.595 174.900 -0.162 0.000 0.989 815 G CA 0.484 45.554 45.100 -0.049 0.000 0.692 815 G HN 0.761 nan 8.290 nan 0.000 0.526 816 H N -0.008 119.077 119.070 0.025 0.000 2.621 816 H HA 0.561 4.755 4.556 -0.604 0.000 0.360 816 H C 0.509 175.853 175.328 0.028 0.000 1.163 816 H CA 0.061 56.121 56.048 0.020 0.000 1.194 816 H CB 1.849 31.618 29.762 0.011 0.000 1.649 816 H HN 0.247 nan 8.280 nan 0.000 0.532 817 S N 1.686 117.478 115.700 0.154 0.000 2.626 817 S HA 0.389 4.496 4.470 -0.604 0.000 0.257 817 S C 0.638 175.283 174.600 0.075 0.000 1.288 817 S CA -0.590 57.659 58.200 0.082 0.000 0.980 817 S CB 0.481 63.696 63.200 0.025 0.000 0.975 817 S HN 0.542 nan 8.310 nan 0.000 0.577 818 I N -2.079 118.510 120.570 0.031 0.000 2.894 818 I HA 0.703 4.510 4.170 -0.604 0.000 0.302 818 I C -1.497 174.605 176.117 -0.024 0.000 1.188 818 I CA -0.954 60.367 61.300 0.035 0.000 1.014 818 I CB 2.219 40.285 38.000 0.110 0.000 1.242 818 I HN 0.286 nan 8.210 nan 0.000 0.430 819 D N 2.186 122.583 120.400 -0.005 0.000 2.689 819 D HA 0.846 5.123 4.640 -0.604 0.000 0.255 819 D C -0.881 175.435 176.300 0.026 0.000 1.113 819 D CA -0.470 53.523 54.000 -0.012 0.000 1.115 819 D CB 2.012 42.798 40.800 -0.023 0.000 1.334 819 D HN 0.859 nan 8.370 nan 0.000 0.621 820 A N -0.114 122.721 122.820 0.025 0.000 2.449 820 A HA 0.671 4.629 4.320 -0.604 0.000 0.302 820 A C -1.404 176.198 177.584 0.029 0.000 1.048 820 A CA -0.536 51.527 52.037 0.043 0.000 0.708 820 A CB 1.474 20.511 19.000 0.062 0.000 1.274 820 A HN 0.225 nan 8.150 nan 0.000 0.410 821 V N 0.673 120.610 119.914 0.038 0.000 2.777 821 V HA 0.664 4.421 4.120 -0.604 0.000 0.306 821 V C 0.993 177.118 176.094 0.051 0.000 1.112 821 V CA 0.193 62.511 62.300 0.030 0.000 0.917 821 V CB 1.176 33.011 31.823 0.019 0.000 1.018 821 V HN 2.379 nan 8.190 nan 0.000 0.426 822 G N 2.552 111.373 108.800 0.036 0.000 2.175 822 G HA2 0.022 3.619 3.960 -0.604 0.000 0.265 822 G HA3 0.022 3.619 3.960 -0.604 0.000 0.265 822 G C 1.347 176.287 174.900 0.066 0.000 0.979 822 G CA 1.145 46.270 45.100 0.041 0.000 0.663 822 G HN 2.535 nan 8.290 nan 0.000 0.533 823 G N -2.728 106.122 108.800 0.082 0.000 2.225 823 G HA2 -0.078 3.520 3.960 -0.604 0.000 0.254 823 G HA3 -0.078 3.520 3.960 -0.604 0.000 0.254 823 G C 0.556 175.618 174.900 0.269 0.000 0.988 823 G CA 0.683 45.880 45.100 0.162 0.000 0.625 823 G HN 1.649 nan 8.290 nan 0.000 0.527 824 V N 1.686 121.731 119.914 0.218 0.000 2.686 824 V HA 0.681 4.438 4.120 -0.604 0.000 0.295 824 V C 1.178 177.324 176.094 0.088 0.000 1.057 824 V CA -0.196 62.182 62.300 0.130 0.000 1.012 824 V CB 1.400 33.301 31.823 0.129 0.000 1.006 824 V HN 1.126 nan 8.190 nan 0.000 0.477 825 A N 3.306 126.167 122.820 0.069 0.000 2.445 825 A HA 0.558 4.515 4.320 -0.604 0.000 0.242 825 A C 0.307 177.914 177.584 0.038 0.000 1.075 825 A CA 0.294 52.370 52.037 0.064 0.000 0.777 825 A CB 0.496 19.539 19.000 0.071 0.000 1.013 825 A HN 0.916 nan 8.150 nan 0.000 0.493 826 T N 0.560 115.128 114.554 0.025 0.000 2.982 826 T HA 0.392 4.379 4.350 -0.604 0.000 0.321 826 T C -0.713 173.983 174.700 -0.006 0.000 1.229 826 T CA -0.439 61.657 62.100 -0.007 0.000 1.044 826 T CB 0.964 69.821 68.868 -0.018 0.000 1.184 826 T HN 0.852 nan 8.240 nan 0.000 0.477 827 D N 1.725 122.110 120.400 -0.025 0.000 2.629 827 D HA 0.416 4.693 4.640 -0.604 0.000 0.228 827 D C 0.751 177.039 176.300 -0.020 0.000 1.127 827 D CA 2.261 56.246 54.000 -0.025 0.000 0.855 827 D CB 0.105 40.862 40.800 -0.071 0.000 1.180 827 D HN 0.882 nan 8.370 nan 0.000 0.484 828 G N 2.037 110.834 108.800 -0.004 0.000 2.512 828 G HA2 0.037 3.634 3.960 -0.604 0.000 0.186 828 G HA3 0.037 3.634 3.960 -0.604 0.000 0.186 828 G C -0.355 174.534 174.900 -0.019 0.000 1.189 828 G CA -0.300 44.790 45.100 -0.018 0.000 0.994 828 G HN 0.485 nan 8.290 nan 0.000 0.506 829 D N 0.511 120.874 120.400 -0.062 0.000 2.417 829 D HA 0.130 4.407 4.640 -0.604 0.000 0.207 829 D C -0.105 176.101 176.300 -0.156 0.000 1.075 829 D CA 0.207 54.157 54.000 -0.083 0.000 0.851 829 D CB 0.564 41.313 40.800 -0.085 0.000 0.976 829 D HN 0.200 nan 8.370 nan 0.000 0.505 830 N N 0.733 119.278 118.700 -0.258 0.000 2.370 830 N HA 0.312 4.689 4.740 -0.604 0.000 0.303 830 N C 0.235 175.488 175.510 -0.429 0.000 1.103 830 N CA -0.333 52.370 53.050 -0.578 0.000 0.848 830 N CB 2.078 39.893 38.487 -1.120 0.000 1.235 830 N HN -0.097 nan 8.380 nan 0.000 0.496 831 F N -0.769 119.192 119.950 0.017 0.000 2.174 831 F HA -0.312 3.856 4.527 -0.598 0.000 0.316 831 F C -0.112 175.698 175.800 0.018 0.000 0.129 831 F CA -0.158 57.853 58.000 0.018 0.000 0.907 831 F CB -0.511 38.501 39.000 0.020 0.000 4.109 831 F HN 0.357 nan 8.300 nan 0.000 0.156 832 I N 0.703 121.414 120.570 0.234 0.000 2.500 832 I HA 0.331 4.139 4.170 -0.604 0.000 0.286 832 I C -0.862 175.320 176.117 0.108 0.000 1.063 832 I CA -0.839 60.533 61.300 0.121 0.000 1.062 832 I CB 1.695 39.739 38.000 0.073 0.000 1.223 832 I HN 0.333 nan 8.210 nan 0.000 0.435 833 V N 6.431 126.405 119.914 0.101 0.000 2.458 833 V HA -0.053 3.704 4.120 -0.604 0.000 0.287 833 V C 1.186 177.315 176.094 0.059 0.000 1.009 833 V CA 0.502 62.853 62.300 0.085 0.000 1.091 833 V CB 0.859 32.739 31.823 0.095 0.000 0.960 833 V HN 0.901 nan 8.190 nan 0.000 0.476 834 Q N 4.604 124.432 119.800 0.047 0.000 1.969 834 Q HA -0.055 3.923 4.340 -0.604 0.000 0.198 834 Q C 0.463 176.483 176.000 0.032 0.000 0.978 834 Q CA 1.630 57.453 55.803 0.033 0.000 0.830 834 Q CB 0.363 29.116 28.738 0.025 0.000 0.896 834 Q HN 0.946 nan 8.270 nan 0.000 0.431 835 E N -0.665 119.555 120.200 0.033 0.000 2.354 835 E HA 0.359 4.346 4.350 -0.604 0.000 0.283 835 E C -1.293 175.329 176.600 0.037 0.000 0.938 835 E CA -0.534 55.886 56.400 0.033 0.000 0.777 835 E CB 0.868 30.582 29.700 0.025 0.000 1.222 835 E HN 0.174 nan 8.360 nan 0.000 0.423 836 I N 3.017 123.612 120.570 0.042 0.000 2.517 836 I HA 0.038 3.845 4.170 -0.604 0.000 0.285 836 I C 1.162 177.301 176.117 0.036 0.000 1.106 836 I CA 0.269 61.597 61.300 0.046 0.000 1.402 836 I CB 0.849 38.881 38.000 0.053 0.000 1.399 836 I HN 0.835 nan 8.210 nan 0.000 0.535 837 T N -0.293 114.281 114.554 0.034 0.000 3.015 837 T HA 0.114 4.101 4.350 -0.604 0.000 0.250 837 T C 0.674 175.387 174.700 0.021 0.000 1.057 837 T CA 0.121 62.236 62.100 0.024 0.000 1.066 837 T CB 0.251 69.131 68.868 0.020 0.000 0.959 837 T HN 0.511 nan 8.240 nan 0.000 0.488 838 T N 3.807 118.378 114.554 0.029 0.000 3.187 838 T HA 0.460 4.447 4.350 -0.604 0.000 0.328 838 T C -3.080 171.633 174.700 0.021 0.000 0.951 838 T CA -1.077 61.032 62.100 0.016 0.000 1.049 838 T CB 1.964 70.841 68.868 0.016 0.000 1.015 838 T HN 0.023 nan 8.240 nan 0.000 0.461 839 P HA 0.136 nan 4.420 nan 0.000 0.271 839 P C -0.614 176.705 177.300 0.032 0.000 1.218 839 P CA -0.589 62.536 63.100 0.041 0.000 0.780 839 P CB 0.355 32.072 31.700 0.028 0.000 0.901 840 Y N 2.639 122.929 120.300 -0.016 0.000 2.721 840 Y HA 0.199 4.386 4.550 -0.605 0.000 0.329 840 Y C 0.323 176.195 175.900 -0.047 0.000 1.211 840 Y CA 0.750 58.834 58.100 -0.027 0.000 1.512 840 Y CB -0.008 38.452 38.460 0.000 0.000 1.249 840 Y HN 0.367 nan 8.280 nan 0.000 0.549 841 T N 2.512 116.523 114.554 -0.905 0.000 2.861 841 T HA 0.359 4.346 4.350 -0.604 0.000 0.287 841 T C 0.417 174.523 174.700 -0.991 0.000 1.003 841 T CA -1.089 60.589 62.100 -0.703 0.000 0.977 841 T CB 1.912 70.546 68.868 -0.389 0.000 0.996 841 T HN 0.713 nan 8.240 nan 0.000 0.448 842 K N 0.743 120.853 120.400 -0.484 0.000 2.148 842 K HA -0.094 3.863 4.320 -0.604 0.000 0.204 842 K C 2.339 178.836 176.600 -0.171 0.000 1.050 842 K CA 1.475 57.643 56.287 -0.199 0.000 0.942 842 K CB 0.089 32.600 32.500 0.019 0.000 0.724 842 K HN 0.778 nan 8.250 nan 0.000 0.446 843 E N 1.171 121.258 120.200 -0.189 0.000 2.072 843 E HA -0.211 3.777 4.350 -0.604 0.000 0.191 843 E C 1.550 178.044 176.600 -0.176 0.000 0.985 843 E CA 1.157 57.472 56.400 -0.143 0.000 0.801 843 E CB -0.141 29.485 29.700 -0.124 0.000 0.750 843 E HN 0.167 nan 8.360 nan 0.000 0.452 844 K N 0.050 120.269 120.400 -0.301 0.000 2.103 844 K HA -0.023 3.935 4.320 -0.604 0.000 0.204 844 K C 1.467 177.878 176.600 -0.316 0.000 1.052 844 K CA 1.149 57.198 56.287 -0.396 0.000 0.945 844 K CB -0.015 32.086 32.500 -0.665 0.000 0.722 844 K HN 0.445 nan 8.250 nan 0.000 0.443 845 G N 0.674 109.292 108.800 -0.303 0.000 2.176 845 G HA2 -0.263 3.334 3.960 -0.604 0.000 0.232 845 G HA3 -0.263 3.334 3.960 -0.604 0.000 0.232 845 G C -0.076 174.972 174.900 0.247 0.000 0.986 845 G CA 0.585 45.691 45.100 0.009 0.000 0.643 845 G HN 0.420 nan 8.290 nan 0.000 0.522 846 Y N -2.238 118.022 120.300 -0.067 0.000 2.641 846 Y HA 0.660 4.847 4.550 -0.603 0.000 0.333 846 Y C 0.150 176.065 175.900 0.025 0.000 1.174 846 Y CA -0.832 57.345 58.100 0.127 0.000 1.057 846 Y CB 0.545 39.033 38.460 0.047 0.000 1.322 846 Y HN 0.786 nan 8.280 nan 0.000 0.457 847 G N 0.423 109.435 108.800 0.353 0.000 2.735 847 G HA2 0.654 4.252 3.960 -0.604 0.000 0.301 847 G HA3 0.654 4.252 3.960 -0.604 0.000 0.301 847 G C -1.948 173.100 174.900 0.247 0.000 1.279 847 G CA -1.300 43.925 45.100 0.209 0.000 1.019 847 G HN 0.744 nan 8.290 nan 0.000 0.497 848 V N 0.283 120.285 119.914 0.148 0.000 2.483 848 V HA 0.710 4.468 4.120 -0.604 0.000 0.297 848 V C 0.185 176.320 176.094 0.067 0.000 1.027 848 V CA -0.692 61.668 62.300 0.100 0.000 0.855 848 V CB 0.899 32.771 31.823 0.081 0.000 0.995 848 V HN 1.124 nan 8.190 nan 0.000 0.424 849 A N 5.643 128.497 122.820 0.056 0.000 2.355 849 A HA 0.867 4.825 4.320 -0.604 0.000 0.324 849 A C -0.485 177.116 177.584 0.028 0.000 1.117 849 A CA -0.726 51.339 52.037 0.045 0.000 0.785 849 A CB 0.978 20.012 19.000 0.057 0.000 1.254 849 A HN 0.661 nan 8.150 nan 0.000 0.453 850 I N 2.444 123.027 120.570 0.022 0.000 2.471 850 I HA 0.213 4.020 4.170 -0.604 0.000 0.286 850 I C -0.138 175.991 176.117 0.020 0.000 1.079 850 I CA 0.196 61.502 61.300 0.011 0.000 1.398 850 I CB 0.325 38.329 38.000 0.007 0.000 1.403 850 I HN 0.223 nan 8.210 nan 0.000 0.530 851 V N 7.114 127.032 119.914 0.006 0.000 2.581 851 V HA 0.279 4.036 4.120 -0.604 0.000 0.303 851 V C -0.018 176.064 176.094 -0.020 0.000 1.041 851 V CA -0.879 61.432 62.300 0.019 0.000 0.907 851 V CB 2.401 34.239 31.823 0.025 0.000 0.994 851 V HN 0.495 nan 8.190 nan 0.000 0.442 852 L N 6.252 127.482 121.223 0.012 0.000 2.328 852 L HA 0.425 4.402 4.340 -0.604 0.000 0.280 852 L C -0.145 176.691 176.870 -0.057 0.000 1.111 852 L CA 0.291 55.127 54.840 -0.005 0.000 0.909 852 L CB 0.506 42.587 42.059 0.037 0.000 1.277 852 L HN 0.450 nan 8.230 nan 0.000 0.433 853 V N 5.639 125.410 119.914 -0.239 0.000 2.555 853 V HA 0.319 4.077 4.120 -0.604 0.000 0.286 853 V C 0.577 176.569 176.094 -0.169 0.000 1.044 853 V CA -0.216 61.762 62.300 -0.537 0.000 1.026 853 V CB 0.450 31.877 31.823 -0.660 0.000 0.981 853 V HN 0.705 nan 8.190 nan 0.000 0.480 854 K N 0.000 120.397 120.400 -0.005 0.000 2.780 854 K HA 0.000 3.957 4.320 -0.604 0.000 0.191 854 K CA 0.000 56.340 56.287 0.088 0.000 0.838 854 K CB 0.000 32.568 32.500 0.113 0.000 1.064 854 K HN 0.000 nan 8.250 nan 0.000 0.543