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 2wac_1_A DATA FIRST_RESID 699 DATA SEQUENCE MVNYENVIVT EITETLTFFA QSVESGSKLE SLMSKLHADF QSNPPIAGSY DATA SEQUENCE TPKRGDLVAA QFTLDNQWYR AKVERVQGSN ATVLYIDYGN KETLPTNRLA DATA SEQUENCE ALPPAFSSEK PYATEYALAL VALPTDNEDK EEALRAFSED VLNHKVQLNV DATA SEQUENCE ELKVTGSPNL ATLRDPTTKV DFGKQLVAEG LVLAEQRGER KLKELVDQYK DATA SEQUENCE AAQEAARVAH LAIWKYG 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 699 M HA 0.000 nan 4.480 nan 0.000 0.227 699 M C 0.000 176.311 176.300 0.019 0.000 1.140 699 M CA 0.000 55.325 55.300 0.041 0.000 0.988 699 M CB 0.000 32.613 32.600 0.022 0.000 1.302 700 V N 2.637 122.559 119.914 0.013 0.000 2.585 700 V HA 0.051 4.169 4.120 -0.003 0.000 0.296 700 V C 0.744 176.761 176.094 -0.129 0.000 1.035 700 V CA 0.205 62.427 62.300 -0.130 0.000 1.084 700 V CB 0.643 32.277 31.823 -0.314 0.000 0.953 700 V HN 0.303 nan 8.190 nan 0.000 0.483 701 N N 4.718 123.330 118.700 -0.147 0.000 2.671 701 N HA 0.099 4.837 4.740 -0.003 0.000 0.274 701 N C -0.676 174.772 175.510 -0.103 0.000 1.188 701 N CA 0.035 53.046 53.050 -0.066 0.000 1.065 701 N CB -0.449 38.014 38.487 -0.041 0.000 1.415 701 N HN 0.514 nan 8.380 nan 0.000 0.511 702 Y N 0.521 120.832 120.300 0.018 0.000 2.397 702 Y HA 0.084 4.632 4.550 -0.003 0.000 0.335 702 Y C 1.218 177.132 175.900 0.024 0.000 1.213 702 Y CA 0.065 58.176 58.100 0.020 0.000 1.391 702 Y CB 0.646 39.119 38.460 0.021 0.000 1.293 702 Y HN 0.315 nan 8.280 nan 0.000 0.557 703 E N 2.975 123.284 120.200 0.182 0.000 2.156 703 E HA 0.153 4.501 4.350 -0.003 0.000 0.279 703 E C -1.035 175.645 176.600 0.133 0.000 0.965 703 E CA -0.853 55.624 56.400 0.127 0.000 0.789 703 E CB 0.539 30.294 29.700 0.092 0.000 1.098 703 E HN 0.598 nan 8.360 nan 0.000 0.397 704 N N 3.734 122.499 118.700 0.108 0.000 2.405 704 N HA 0.101 4.839 4.740 -0.003 0.000 0.260 704 N C -0.231 175.335 175.510 0.094 0.000 1.152 704 N CA 0.082 53.187 53.050 0.091 0.000 0.948 704 N CB 1.124 39.653 38.487 0.070 0.000 1.111 704 N HN 0.317 nan 8.380 nan 0.000 0.485 705 V N 0.220 120.193 119.914 0.099 0.000 3.113 705 V HA 0.696 4.814 4.120 -0.003 0.000 0.316 705 V C -0.091 176.062 176.094 0.098 0.000 1.125 705 V CA -0.999 61.369 62.300 0.113 0.000 1.026 705 V CB 1.966 33.876 31.823 0.144 0.000 1.080 705 V HN 0.330 nan 8.190 nan 0.000 0.444 706 I N 1.291 121.926 120.570 0.108 0.000 2.436 706 I HA 0.454 4.622 4.170 -0.003 0.000 0.289 706 I C -0.585 175.597 176.117 0.109 0.000 1.010 706 I CA -0.977 60.377 61.300 0.088 0.000 1.098 706 I CB 2.139 40.187 38.000 0.080 0.000 1.266 706 I HN 0.471 nan 8.210 nan 0.000 0.434 707 V N 5.365 125.310 119.914 0.051 0.000 2.427 707 V HA 0.094 4.212 4.120 -0.003 0.000 0.268 707 V C 1.158 177.293 176.094 0.068 0.000 1.046 707 V CA 0.189 62.533 62.300 0.073 0.000 0.970 707 V CB 0.878 32.632 31.823 -0.116 0.000 1.001 707 V HN 0.973 nan 8.190 nan 0.000 0.476 708 T N 0.880 115.535 114.554 0.168 0.000 2.990 708 T HA 0.246 4.594 4.350 -0.003 0.000 0.249 708 T C 0.354 175.133 174.700 0.131 0.000 1.039 708 T CA 0.030 62.217 62.100 0.145 0.000 1.036 708 T CB 0.472 69.454 68.868 0.189 0.000 0.994 708 T HN 0.529 nan 8.240 nan 0.000 0.489 709 E N -0.032 120.295 120.200 0.211 0.000 2.335 709 E HA 0.640 4.988 4.350 -0.003 0.000 0.280 709 E C -1.979 174.808 176.600 0.313 0.000 0.918 709 E CA -0.694 55.824 56.400 0.197 0.000 0.765 709 E CB 1.621 31.389 29.700 0.112 0.000 1.218 709 E HN 0.378 nan 8.360 nan 0.000 0.425 710 I N 3.033 123.737 120.570 0.223 0.000 2.465 710 I HA 0.449 4.617 4.170 -0.003 0.000 0.291 710 I C 0.277 176.536 176.117 0.236 0.000 1.014 710 I CA -0.760 60.709 61.300 0.281 0.000 1.093 710 I CB 2.111 40.235 38.000 0.207 0.000 1.267 710 I HN 0.641 nan 8.210 nan 0.000 0.431 711 T N 0.359 115.070 114.554 0.262 0.000 2.897 711 T HA 0.273 4.621 4.350 -0.003 0.000 0.278 711 T C 0.884 175.676 174.700 0.154 0.000 0.981 711 T CA -0.605 61.610 62.100 0.191 0.000 0.973 711 T CB 1.228 70.211 68.868 0.192 0.000 1.092 711 T HN 0.761 nan 8.240 nan 0.000 0.543 712 E N -0.391 119.876 120.200 0.111 0.000 2.478 712 E HA -0.049 4.299 4.350 -0.003 0.000 0.198 712 E C 1.122 177.767 176.600 0.075 0.000 1.046 712 E CA 0.919 57.370 56.400 0.085 0.000 0.870 712 E CB -0.512 29.225 29.700 0.062 0.000 0.818 712 E HN 0.786 nan 8.360 nan 0.000 0.527 713 T N -1.232 113.372 114.554 0.082 0.000 3.129 713 T HA 0.304 4.652 4.350 -0.003 0.000 0.267 713 T C 0.859 175.601 174.700 0.070 0.000 1.018 713 T CA -0.440 61.697 62.100 0.061 0.000 0.903 713 T CB -0.258 68.638 68.868 0.047 0.000 1.067 713 T HN 0.240 nan 8.240 nan 0.000 0.549 714 L N 1.327 122.615 121.223 0.109 0.000 4.040 714 L HA -0.181 4.157 4.340 -0.003 0.000 0.410 714 L C 0.702 177.690 176.870 0.196 0.000 1.187 714 L CA 0.558 55.476 54.840 0.131 0.000 0.956 714 L CB -2.659 39.394 42.059 -0.009 0.000 2.022 714 L HN 0.752 nan 8.230 nan 0.000 0.897 715 T N -1.365 113.294 114.554 0.175 0.000 2.899 715 T HA 0.662 5.010 4.350 -0.003 0.000 0.284 715 T C -0.340 174.538 174.700 0.298 0.000 1.004 715 T CA -0.257 61.916 62.100 0.121 0.000 1.043 715 T CB 1.905 70.751 68.868 -0.036 0.000 1.013 715 T HN 0.320 nan 8.240 nan 0.000 0.518 716 F N -1.146 118.883 119.950 0.131 0.000 2.631 716 F HA 0.785 5.310 4.527 -0.003 0.000 0.308 716 F C -1.901 173.960 175.800 0.102 0.000 1.097 716 F CA -2.231 55.901 58.000 0.220 0.000 0.952 716 F CB 0.973 40.156 39.000 0.305 0.000 1.307 716 F HN 0.462 nan 8.300 nan 0.000 0.450 717 F N 1.908 122.035 119.950 0.296 0.000 2.421 717 F HA 0.806 5.331 4.527 -0.003 0.000 0.337 717 F C 0.258 176.269 175.800 0.351 0.000 1.105 717 F CA -0.718 57.407 58.000 0.209 0.000 1.049 717 F CB 1.921 40.995 39.000 0.123 0.000 1.139 717 F HN 0.889 nan 8.300 nan 0.000 0.479 718 A N 3.292 126.413 122.820 0.501 0.000 2.386 718 A HA 0.701 5.019 4.320 -0.003 0.000 0.311 718 A C -1.019 176.756 177.584 0.318 0.000 1.068 718 A CA -0.763 51.534 52.037 0.433 0.000 0.743 718 A CB 1.227 20.529 19.000 0.504 0.000 1.258 718 A HN 0.755 nan 8.150 nan 0.000 0.429 719 Q N 0.629 120.566 119.800 0.228 0.000 2.245 719 Q HA 0.495 4.833 4.340 -0.003 0.000 0.256 719 Q C 0.024 176.122 176.000 0.164 0.000 0.942 719 Q CA -0.491 55.417 55.803 0.176 0.000 0.896 719 Q CB 1.835 30.637 28.738 0.107 0.000 1.272 719 Q HN 0.738 nan 8.270 nan 0.000 0.442 720 S N 1.087 116.884 115.700 0.163 0.000 2.531 720 S HA 0.055 4.523 4.470 -0.003 0.000 0.279 720 S C 1.082 175.744 174.600 0.103 0.000 1.305 720 S CA -0.519 57.763 58.200 0.137 0.000 1.058 720 S CB 0.652 63.937 63.200 0.141 0.000 0.899 720 S HN 0.532 nan 8.310 nan 0.000 0.493 721 V N 5.048 125.014 119.914 0.086 0.000 2.407 721 V HA -0.151 3.967 4.120 -0.003 0.000 0.248 721 V C 2.307 178.432 176.094 0.052 0.000 1.055 721 V CA 2.309 64.647 62.300 0.063 0.000 1.049 721 V CB -0.900 30.958 31.823 0.058 0.000 0.662 721 V HN 1.012 nan 8.190 nan 0.000 0.455 722 E N -0.576 119.660 120.200 0.061 0.000 2.511 722 E HA -0.048 4.300 4.350 -0.003 0.000 0.196 722 E C 1.620 178.255 176.600 0.059 0.000 1.066 722 E CA 0.933 57.365 56.400 0.053 0.000 0.871 722 E CB -0.039 29.694 29.700 0.055 0.000 0.863 722 E HN 0.434 nan 8.360 nan 0.000 0.520 723 S N 0.051 115.795 115.700 0.074 0.000 2.557 723 S HA 0.184 4.652 4.470 -0.003 0.000 0.223 723 S C 1.565 176.134 174.600 -0.050 0.000 0.969 723 S CA 0.068 58.317 58.200 0.082 0.000 0.927 723 S CB 0.758 64.102 63.200 0.240 0.000 0.806 723 S HN 0.533 nan 8.310 nan 0.000 0.489 724 G N 2.623 111.402 108.800 -0.034 0.000 2.440 724 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.218 724 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.218 724 G C 1.636 176.475 174.900 -0.100 0.000 1.154 724 G CA 1.414 46.473 45.100 -0.068 0.000 0.767 724 G HN 0.657 nan 8.290 nan 0.000 0.552 725 S N 0.217 115.878 115.700 -0.065 0.000 2.402 725 S HA 0.028 4.496 4.470 -0.003 0.000 0.229 725 S C 2.151 176.696 174.600 -0.091 0.000 1.021 725 S CA 1.229 59.395 58.200 -0.058 0.000 0.974 725 S CB -0.111 63.075 63.200 -0.023 0.000 0.800 725 S HN 0.179 nan 8.310 nan 0.000 0.484 726 K N 0.985 121.308 120.400 -0.127 0.000 2.026 726 K HA 0.047 4.365 4.320 -0.003 0.000 0.208 726 K C 2.129 178.512 176.600 -0.361 0.000 1.048 726 K CA 1.174 57.365 56.287 -0.160 0.000 0.929 726 K CB -0.855 31.617 32.500 -0.046 0.000 0.713 726 K HN 0.437 nan 8.250 nan 0.000 0.439 727 L N 1.943 122.768 121.223 -0.663 0.000 2.056 727 L HA -0.117 4.221 4.340 -0.003 0.000 0.207 727 L C 2.368 179.105 176.870 -0.222 0.000 1.078 727 L CA 1.817 56.281 54.840 -0.627 0.000 0.749 727 L CB -0.581 41.074 42.059 -0.673 0.000 0.901 727 L HN 0.254 nan 8.230 nan 0.000 0.433 728 E N -1.054 119.054 120.200 -0.154 0.000 2.070 728 E HA -0.294 4.054 4.350 -0.003 0.000 0.197 728 E C 2.185 178.767 176.600 -0.030 0.000 1.004 728 E CA 1.673 58.036 56.400 -0.062 0.000 0.805 728 E CB -0.264 29.407 29.700 -0.048 0.000 0.744 728 E HN 0.575 nan 8.360 nan 0.000 0.451 729 S N 0.126 115.807 115.700 -0.032 0.000 2.368 729 S HA -0.121 4.347 4.470 -0.003 0.000 0.224 729 S C 2.107 176.744 174.600 0.062 0.000 1.029 729 S CA 0.987 59.194 58.200 0.011 0.000 0.988 729 S CB -0.341 62.863 63.200 0.006 0.000 0.838 729 S HN 0.450 nan 8.310 nan 0.000 0.462 730 L N 0.744 122.006 121.223 0.065 0.000 2.017 730 L HA -0.076 4.262 4.340 -0.003 0.000 0.208 730 L C 2.489 179.473 176.870 0.190 0.000 1.073 730 L CA 1.487 56.440 54.840 0.188 0.000 0.745 730 L CB -0.308 41.871 42.059 0.200 0.000 0.894 730 L HN 0.345 nan 8.230 nan 0.000 0.432 731 M N -1.216 118.429 119.600 0.075 0.000 2.213 731 M HA -0.179 4.299 4.480 -0.003 0.000 0.263 731 M C 2.556 178.875 176.300 0.032 0.000 1.062 731 M CA 1.551 56.860 55.300 0.016 0.000 1.105 731 M CB -1.185 31.411 32.600 -0.008 0.000 1.385 731 M HN 0.327 nan 8.290 nan 0.000 0.417 732 S N 0.127 115.862 115.700 0.059 0.000 2.387 732 S HA -0.076 4.392 4.470 -0.003 0.000 0.226 732 S C 1.871 176.562 174.600 0.153 0.000 1.026 732 S CA 1.059 59.306 58.200 0.077 0.000 0.972 732 S CB 0.128 63.356 63.200 0.047 0.000 0.814 732 S HN 0.440 nan 8.310 nan 0.000 0.477 733 K N 0.314 120.832 120.400 0.196 0.000 2.103 733 K HA 0.045 4.363 4.320 -0.003 0.000 0.204 733 K C 1.980 178.770 176.600 0.316 0.000 1.052 733 K CA 0.914 57.374 56.287 0.288 0.000 0.945 733 K CB -0.273 32.435 32.500 0.346 0.000 0.722 733 K HN 0.249 nan 8.250 nan 0.000 0.443 734 L N 0.802 122.109 121.223 0.140 0.000 2.056 734 L HA -0.176 4.162 4.340 -0.003 0.000 0.207 734 L C 2.357 179.161 176.870 -0.109 0.000 1.078 734 L CA 1.914 56.557 54.840 -0.328 0.000 0.749 734 L CB -0.597 41.129 42.059 -0.555 0.000 0.901 734 L HN 0.232 nan 8.230 nan 0.000 0.433 735 H N -0.598 118.427 119.070 -0.075 0.000 2.319 735 H HA -0.146 4.408 4.556 -0.003 0.000 0.299 735 H C 2.026 177.395 175.328 0.067 0.000 1.092 735 H CA 2.108 58.157 56.048 0.003 0.000 1.302 735 H CB -0.110 29.647 29.762 -0.008 0.000 1.373 735 H HN 0.407 nan 8.280 nan 0.000 0.497 736 A N 0.290 123.168 122.820 0.096 0.000 1.898 736 A HA -0.189 4.129 4.320 -0.003 0.000 0.216 736 A C 2.316 179.914 177.584 0.024 0.000 1.181 736 A CA 1.645 53.713 52.037 0.051 0.000 0.620 736 A CB -0.664 18.414 19.000 0.130 0.000 0.819 736 A HN 0.648 nan 8.150 nan 0.000 0.442 737 D N -0.968 119.487 120.400 0.092 0.000 2.104 737 D HA -0.147 4.491 4.640 -0.003 0.000 0.194 737 D C 1.358 177.652 176.300 -0.011 0.000 0.994 737 D CA 1.297 55.354 54.000 0.095 0.000 0.830 737 D CB -0.169 40.766 40.800 0.226 0.000 0.959 737 D HN 0.375 nan 8.370 nan 0.000 0.452 738 F N 0.625 120.410 119.950 -0.275 0.000 2.710 738 F HA 0.095 4.620 4.527 -0.003 0.000 0.298 738 F C 2.506 178.154 175.800 -0.253 0.000 1.137 738 F CA 0.292 58.059 58.000 -0.388 0.000 1.444 738 F CB -0.094 38.490 39.000 -0.693 0.000 1.111 738 F HN 0.032 nan 8.300 nan 0.000 0.580 739 Q N -1.013 118.738 119.800 -0.083 0.000 2.204 739 Q HA -0.101 4.237 4.340 -0.003 0.000 0.198 739 Q C 2.425 178.380 176.000 -0.076 0.000 0.946 739 Q CA 1.244 56.986 55.803 -0.102 0.000 0.859 739 Q CB -0.058 28.553 28.738 -0.211 0.000 0.946 739 Q HN 0.222 nan 8.270 nan 0.000 0.474 740 S N 0.397 116.051 115.700 -0.077 0.000 2.371 740 S HA -0.073 4.395 4.470 -0.003 0.000 0.224 740 S C 0.644 175.186 174.600 -0.096 0.000 1.029 740 S CA 1.038 59.200 58.200 -0.064 0.000 0.978 740 S CB 0.030 63.205 63.200 -0.042 0.000 0.833 740 S HN 0.350 nan 8.310 nan 0.000 0.466 741 N N 1.312 119.915 118.700 -0.163 0.000 2.790 741 N HA 0.443 5.181 4.740 -0.003 0.000 0.256 741 N C -3.227 172.076 175.510 -0.345 0.000 1.409 741 N CA -1.939 50.979 53.050 -0.220 0.000 0.799 741 N CB 1.330 39.679 38.487 -0.230 0.000 1.170 741 N HN 0.123 nan 8.380 nan 0.000 0.507 742 P HA 0.290 nan 4.420 nan 0.000 0.271 742 P C -2.445 174.708 177.300 -0.244 0.000 1.216 742 P CA -0.820 62.148 63.100 -0.220 0.000 0.771 742 P CB 0.164 31.844 31.700 -0.033 0.000 0.864 743 P HA 0.219 nan 4.420 nan 0.000 0.274 743 P C -0.353 176.924 177.300 -0.039 0.000 1.246 743 P CA -0.204 62.753 63.100 -0.240 0.000 0.795 743 P CB 0.422 31.928 31.700 -0.323 0.000 1.006 744 I N 0.742 121.303 120.570 -0.016 0.000 2.337 744 I HA 0.212 4.380 4.170 -0.003 0.000 0.291 744 I C 0.833 177.003 176.117 0.088 0.000 1.046 744 I CA -0.971 60.350 61.300 0.036 0.000 1.324 744 I CB -0.102 37.910 38.000 0.020 0.000 1.409 744 I HN 0.393 nan 8.210 nan 0.000 0.494 745 A N 4.822 127.710 122.820 0.113 0.000 2.524 745 A HA 0.457 4.775 4.320 -0.003 0.000 0.250 745 A C 1.295 178.945 177.584 0.109 0.000 1.078 745 A CA 0.651 52.770 52.037 0.138 0.000 0.761 745 A CB -0.161 18.915 19.000 0.126 0.000 1.012 745 A HN 1.307 nan 8.150 nan 0.000 0.500 746 G N 1.316 110.193 108.800 0.127 0.000 2.175 746 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.244 746 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.244 746 G C 1.108 176.065 174.900 0.095 0.000 0.982 746 G CA 1.075 46.235 45.100 0.100 0.000 0.641 746 G HN 2.015 nan 8.290 nan 0.000 0.527 747 S N -1.533 114.237 115.700 0.116 0.000 2.528 747 S HA 0.422 4.890 4.470 -0.003 0.000 0.219 747 S C 0.536 175.227 174.600 0.152 0.000 0.985 747 S CA 0.621 58.883 58.200 0.104 0.000 0.914 747 S CB 0.218 63.469 63.200 0.084 0.000 0.776 747 S HN 1.018 nan 8.310 nan 0.000 0.526 748 Y N 1.347 121.676 120.300 0.049 0.000 2.364 748 Y HA 0.595 5.143 4.550 -0.003 0.000 0.340 748 Y C -0.503 175.429 175.900 0.053 0.000 0.975 748 Y CA -0.530 57.601 58.100 0.052 0.000 1.089 748 Y CB 2.106 40.607 38.460 0.069 0.000 1.192 748 Y HN 0.044 nan 8.280 nan 0.000 0.454 749 T N 8.262 122.525 114.554 -0.484 0.000 2.881 749 T HA 0.575 4.923 4.350 -0.003 0.000 0.290 749 T C -2.945 171.380 174.700 -0.625 0.000 1.000 749 T CA -1.793 60.092 62.100 -0.359 0.000 0.978 749 T CB 1.212 69.984 68.868 -0.161 0.000 0.997 749 T HN 0.531 nan 8.240 nan 0.000 0.443 750 P HA 0.533 nan 4.420 nan 0.000 0.283 750 P C -1.034 176.210 177.300 -0.094 0.000 1.271 750 P CA -0.833 62.159 63.100 -0.181 0.000 0.841 750 P CB 1.070 32.831 31.700 0.102 0.000 1.122 751 K N 0.535 120.907 120.400 -0.045 0.000 2.098 751 K HA 0.320 4.638 4.320 -0.003 0.000 0.258 751 K C 0.460 177.065 176.600 0.009 0.000 0.973 751 K CA -0.812 55.464 56.287 -0.019 0.000 0.898 751 K CB 0.995 33.487 32.500 -0.013 0.000 1.057 751 K HN 0.460 nan 8.250 nan 0.000 0.447 752 R N 0.582 121.085 120.500 0.005 0.000 2.504 752 R HA 0.049 4.387 4.340 -0.003 0.000 0.291 752 R C 0.523 176.832 176.300 0.015 0.000 0.974 752 R CA 0.737 56.843 56.100 0.009 0.000 1.077 752 R CB -0.367 29.935 30.300 0.003 0.000 0.926 752 R HN 0.934 nan 8.270 nan 0.000 0.407 753 G N 1.747 110.558 108.800 0.019 0.000 2.232 753 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.226 753 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.226 753 G C -0.429 174.492 174.900 0.035 0.000 0.996 753 G CA 0.032 45.144 45.100 0.021 0.000 0.626 753 G HN 0.670 nan 8.290 nan 0.000 0.509 754 D N 0.531 120.965 120.400 0.056 0.000 2.488 754 D HA 0.384 5.022 4.640 -0.003 0.000 0.238 754 D C 0.437 176.786 176.300 0.081 0.000 1.138 754 D CA -0.013 54.042 54.000 0.091 0.000 0.873 754 D CB 1.276 42.171 40.800 0.159 0.000 1.183 754 D HN 0.290 nan 8.370 nan 0.000 0.458 755 L N 4.081 125.350 121.223 0.076 0.000 2.265 755 L HA 0.361 4.699 4.340 -0.003 0.000 0.288 755 L C -0.431 176.476 176.870 0.062 0.000 1.058 755 L CA -0.303 54.572 54.840 0.060 0.000 0.809 755 L CB 0.867 42.958 42.059 0.054 0.000 1.179 755 L HN 0.242 nan 8.230 nan 0.000 0.429 756 V N 2.179 122.120 119.914 0.044 0.000 3.158 756 V HA 0.982 5.100 4.120 -0.003 0.000 0.311 756 V C -0.244 175.865 176.094 0.026 0.000 1.181 756 V CA -0.628 61.678 62.300 0.009 0.000 1.054 756 V CB 1.348 33.185 31.823 0.023 0.000 1.085 756 V HN 0.938 nan 8.190 nan 0.000 0.446 757 A N 0.752 123.586 122.820 0.024 0.000 2.274 757 A HA 0.945 5.263 4.320 -0.003 0.000 0.309 757 A C 0.094 177.882 177.584 0.340 0.000 1.226 757 A CA -0.026 52.063 52.037 0.086 0.000 0.853 757 A CB 0.523 19.430 19.000 -0.155 0.000 1.146 757 A HN 2.234 nan 8.150 nan 0.000 0.518 758 A N 2.339 125.383 122.820 0.372 0.000 2.343 758 A HA 0.610 4.928 4.320 -0.003 0.000 0.316 758 A C -0.282 177.420 177.584 0.197 0.000 1.104 758 A CA -0.512 51.714 52.037 0.315 0.000 0.768 758 A CB 0.867 19.976 19.000 0.181 0.000 1.213 758 A HN 0.842 nan 8.150 nan 0.000 0.456 759 Q N 2.399 122.012 119.800 -0.311 0.000 2.389 759 Q HA 0.237 4.575 4.340 -0.003 0.000 0.244 759 Q C -0.970 174.957 176.000 -0.121 0.000 1.056 759 Q CA -0.475 54.921 55.803 -0.679 0.000 0.908 759 Q CB 0.151 28.068 28.738 -1.369 0.000 1.273 759 Q HN 0.633 nan 8.270 nan 0.000 0.471 760 F N 3.164 123.029 119.950 -0.142 0.000 2.623 760 F HA -0.080 4.445 4.527 -0.003 0.000 0.383 760 F C 1.425 177.113 175.800 -0.188 0.000 1.077 760 F CA 0.888 58.759 58.000 -0.216 0.000 1.268 760 F CB 0.783 39.466 39.000 -0.528 0.000 1.053 760 F HN 0.610 nan 8.300 nan 0.000 0.571 761 T N 3.430 117.843 114.554 -0.235 0.000 2.962 761 T HA -0.181 4.167 4.350 -0.003 0.000 0.270 761 T C 1.893 176.268 174.700 -0.542 0.000 1.088 761 T CA 1.146 63.051 62.100 -0.325 0.000 1.127 761 T CB -0.321 68.435 68.868 -0.187 0.000 0.883 761 T HN 0.577 nan 8.240 nan 0.000 0.493 762 L N 2.549 123.102 121.223 -1.116 0.000 2.044 762 L HA 0.071 4.409 4.340 -0.003 0.000 0.205 762 L C 1.716 178.281 176.870 -0.508 0.000 1.075 762 L CA 2.234 56.533 54.840 -0.902 0.000 0.747 762 L CB -0.224 41.058 42.059 -1.296 0.000 0.903 762 L HN 0.441 nan 8.230 nan 0.000 0.435 763 D N -3.877 116.264 120.400 -0.431 0.000 2.469 763 D HA 0.021 4.659 4.640 -0.003 0.000 0.213 763 D C 0.306 176.545 176.300 -0.101 0.000 1.135 763 D CA 0.035 53.935 54.000 -0.167 0.000 0.834 763 D CB -0.319 40.458 40.800 -0.039 0.000 1.009 763 D HN 0.232 nan 8.370 nan 0.000 0.507 764 N N 0.700 119.312 118.700 -0.147 0.000 2.714 764 N HA -0.149 4.589 4.740 -0.003 0.000 0.250 764 N C -0.745 174.674 175.510 -0.151 0.000 1.117 764 N CA 0.792 53.748 53.050 -0.157 0.000 0.719 764 N CB -0.955 37.462 38.487 -0.117 0.000 1.081 764 N HN 0.445 nan 8.380 nan 0.000 0.557 765 Q N -0.961 118.819 119.800 -0.033 0.000 2.215 765 Q HA 0.388 4.726 4.340 -0.003 0.000 0.256 765 Q C 0.159 176.110 176.000 -0.082 0.000 0.972 765 Q CA -0.235 55.556 55.803 -0.020 0.000 0.889 765 Q CB 0.617 29.363 28.738 0.013 0.000 1.281 765 Q HN 0.212 nan 8.270 nan 0.000 0.456 766 W N 1.382 122.607 121.300 -0.124 0.000 2.351 766 W HA 0.386 5.045 4.660 -0.002 0.000 0.311 766 W C -0.546 175.763 176.519 -0.350 0.000 1.168 766 W CA -0.140 57.083 57.345 -0.204 0.000 1.200 766 W CB 0.568 29.702 29.460 -0.543 0.000 1.221 766 W HN 0.422 nan 8.180 nan 0.000 0.519 767 Y N 0.890 121.257 120.300 0.112 0.000 2.570 767 Y HA 0.497 5.044 4.550 -0.004 0.000 0.345 767 Y C 0.503 176.477 175.900 0.124 0.000 1.014 767 Y CA -1.889 56.282 58.100 0.119 0.000 1.063 767 Y CB 1.373 39.920 38.460 0.146 0.000 1.272 767 Y HN 0.153 nan 8.280 nan 0.000 0.477 768 R N 1.416 122.080 120.500 0.274 0.000 2.491 768 R HA 0.684 5.022 4.340 -0.003 0.000 0.283 768 R C -0.784 175.620 176.300 0.174 0.000 1.072 768 R CA -0.210 55.995 56.100 0.175 0.000 1.048 768 R CB 0.442 30.840 30.300 0.162 0.000 0.983 768 R HN 0.718 nan 8.270 nan 0.000 0.450 769 A N 2.685 125.542 122.820 0.061 0.000 2.549 769 A HA 0.393 4.711 4.320 -0.003 0.000 0.297 769 A C -1.231 176.321 177.584 -0.053 0.000 1.061 769 A CA -0.843 51.148 52.037 -0.076 0.000 0.690 769 A CB 1.719 20.570 19.000 -0.249 0.000 1.287 769 A HN 0.651 nan 8.150 nan 0.000 0.402 770 K N 1.863 122.212 120.400 -0.084 0.000 2.213 770 K HA 0.573 4.891 4.320 -0.003 0.000 0.270 770 K C -1.101 175.467 176.600 -0.055 0.000 1.002 770 K CA -0.450 55.813 56.287 -0.040 0.000 0.868 770 K CB 1.295 33.781 32.500 -0.024 0.000 1.093 770 K HN 0.454 nan 8.250 nan 0.000 0.454 771 V N 5.306 125.214 119.914 -0.011 0.000 2.439 771 V HA 0.030 4.148 4.120 -0.003 0.000 0.271 771 V C 0.857 176.948 176.094 -0.006 0.000 1.040 771 V CA 0.261 62.559 62.300 -0.003 0.000 1.002 771 V CB 0.863 32.712 31.823 0.042 0.000 1.000 771 V HN 0.944 nan 8.190 nan 0.000 0.477 772 E N 3.768 123.957 120.200 -0.019 0.000 2.251 772 E HA 0.167 4.515 4.350 -0.003 0.000 0.194 772 E C 0.902 177.499 176.600 -0.004 0.000 0.964 772 E CA 0.164 56.558 56.400 -0.011 0.000 0.868 772 E CB 0.740 30.431 29.700 -0.015 0.000 0.828 772 E HN 0.540 nan 8.360 nan 0.000 0.481 773 R N 0.580 121.077 120.500 -0.004 0.000 2.584 773 R HA 0.364 4.702 4.340 -0.003 0.000 0.276 773 R C -1.862 174.440 176.300 0.003 0.000 1.046 773 R CA -0.360 55.740 56.100 -0.000 0.000 0.906 773 R CB 2.028 32.328 30.300 0.000 0.000 1.215 773 R HN -0.149 nan 8.270 nan 0.000 0.449 774 V N 3.332 123.248 119.914 0.003 0.000 2.495 774 V HA 0.412 4.530 4.120 -0.003 0.000 0.298 774 V C -0.789 175.306 176.094 0.002 0.000 1.031 774 V CA -0.660 61.642 62.300 0.004 0.000 0.871 774 V CB 1.665 33.488 31.823 -0.000 0.000 0.988 774 V HN 0.698 nan 8.190 nan 0.000 0.432 775 Q N 3.181 122.983 119.800 0.004 0.000 2.589 775 Q HA 0.583 4.921 4.340 -0.003 0.000 0.245 775 Q C 0.274 176.276 176.000 0.004 0.000 0.931 775 Q CA 0.674 56.479 55.803 0.003 0.000 0.730 775 Q CB 1.110 29.851 28.738 0.004 0.000 1.315 775 Q HN 1.178 nan 8.270 nan 0.000 0.469 776 G N 1.795 110.596 108.800 0.001 0.000 2.602 776 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.310 776 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.310 776 G C 0.783 175.687 174.900 0.006 0.000 1.183 776 G CA 0.437 45.539 45.100 0.002 0.000 0.979 776 G HN 0.676 nan 8.290 nan 0.000 0.545 777 S N 2.098 117.804 115.700 0.011 0.000 2.562 777 S HA 0.163 4.631 4.470 -0.003 0.000 0.221 777 S C 0.729 175.344 174.600 0.026 0.000 0.975 777 S CA 0.751 58.962 58.200 0.018 0.000 0.918 777 S CB -0.202 63.009 63.200 0.018 0.000 0.772 777 S HN 0.578 nan 8.310 nan 0.000 0.531 778 N N 0.696 119.409 118.700 0.022 0.000 2.312 778 N HA 0.704 5.442 4.740 -0.003 0.000 0.296 778 N C -0.999 174.526 175.510 0.025 0.000 1.193 778 N CA -0.408 52.657 53.050 0.026 0.000 0.773 778 N CB 2.074 40.573 38.487 0.020 0.000 1.435 778 N HN 0.123 nan 8.380 nan 0.000 0.484 779 A N 0.006 122.843 122.820 0.028 0.000 2.498 779 A HA 0.668 4.986 4.320 -0.003 0.000 0.298 779 A C -0.789 176.799 177.584 0.006 0.000 1.075 779 A CA -0.563 51.486 52.037 0.020 0.000 0.714 779 A CB 1.155 20.176 19.000 0.034 0.000 1.299 779 A HN 0.436 nan 8.150 nan 0.000 0.407 780 T N 1.821 116.372 114.554 -0.006 0.000 2.744 780 T HA 0.538 4.886 4.350 -0.003 0.000 0.291 780 T C 0.070 174.736 174.700 -0.057 0.000 0.957 780 T CA -0.163 61.924 62.100 -0.022 0.000 1.002 780 T CB 0.504 69.365 68.868 -0.012 0.000 0.919 780 T HN 1.427 nan 8.240 nan 0.000 0.468 781 V N 2.384 122.228 119.914 -0.117 0.000 2.864 781 V HA 0.864 4.982 4.120 -0.003 0.000 0.314 781 V C -0.826 175.083 176.094 -0.308 0.000 1.073 781 V CA -1.341 60.825 62.300 -0.223 0.000 0.956 781 V CB 1.781 33.408 31.823 -0.328 0.000 1.023 781 V HN 0.670 nan 8.190 nan 0.000 0.435 782 L N 4.076 125.122 121.223 -0.294 0.000 2.313 782 L HA 0.611 4.949 4.340 -0.003 0.000 0.283 782 L C -1.029 175.629 176.870 -0.354 0.000 1.013 782 L CA -0.354 54.325 54.840 -0.268 0.000 0.816 782 L CB 1.222 43.210 42.059 -0.119 0.000 1.236 782 L HN 0.698 nan 8.230 nan 0.000 0.419 783 Y N 6.153 126.349 120.300 -0.174 0.000 2.613 783 Y HA 0.173 4.722 4.550 -0.002 0.000 0.354 783 Y C 1.512 177.369 175.900 -0.072 0.000 1.063 783 Y CA -0.007 58.011 58.100 -0.136 0.000 1.384 783 Y CB 0.131 38.409 38.460 -0.303 0.000 1.199 783 Y HN 0.707 nan 8.280 nan 0.000 0.517 784 I N -2.112 118.507 120.570 0.081 0.000 2.756 784 I HA -0.148 4.020 4.170 -0.003 0.000 0.262 784 I C 0.757 176.915 176.117 0.067 0.000 1.225 784 I CA 1.338 62.671 61.300 0.055 0.000 1.472 784 I CB 0.081 38.111 38.000 0.049 0.000 1.094 784 I HN 0.325 nan 8.210 nan 0.000 0.454 785 D N -0.407 120.042 120.400 0.082 0.000 2.349 785 D HA 0.061 4.699 4.640 -0.003 0.000 0.214 785 D C 0.985 177.007 176.300 -0.464 0.000 1.063 785 D CA 0.806 54.742 54.000 -0.106 0.000 0.847 785 D CB 0.390 41.123 40.800 -0.112 0.000 0.933 785 D HN 0.531 nan 8.370 nan 0.000 0.513 786 Y N -1.072 119.236 120.300 0.015 0.000 2.731 786 Y HA 0.303 4.852 4.550 -0.003 0.000 0.269 786 Y C 1.960 177.729 175.900 -0.218 0.000 1.156 786 Y CA 0.268 58.330 58.100 -0.064 0.000 1.191 786 Y CB 0.848 39.223 38.460 -0.142 0.000 1.382 786 Y HN -0.001 nan 8.280 nan 0.000 0.477 787 G N 0.530 109.129 108.800 -0.335 0.000 2.231 787 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.206 787 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.206 787 G C -0.156 174.246 174.900 -0.830 0.000 0.996 787 G CA -0.098 44.248 45.100 -1.257 0.000 0.645 787 G HN 0.367 nan 8.290 nan 0.000 0.498 788 N N 0.852 119.350 118.700 -0.336 0.000 2.503 788 N HA 0.494 5.232 4.740 -0.003 0.000 0.267 788 N C -0.313 175.158 175.510 -0.066 0.000 1.214 788 N CA 0.172 53.116 53.050 -0.178 0.000 0.959 788 N CB 1.168 39.553 38.487 -0.169 0.000 1.142 788 N HN 0.459 nan 8.380 nan 0.000 0.455 789 K N -0.354 120.033 120.400 -0.023 0.000 2.328 789 K HA 0.370 4.688 4.320 -0.003 0.000 0.246 789 K C -0.619 176.021 176.600 0.066 0.000 0.955 789 K CA -0.763 55.517 56.287 -0.012 0.000 0.817 789 K CB 2.059 34.543 32.500 -0.027 0.000 1.208 789 K HN 0.834 nan 8.250 nan 0.000 0.432 790 E N 0.009 120.244 120.200 0.058 0.000 2.412 790 E HA 0.317 4.665 4.350 -0.003 0.000 0.279 790 E C -1.397 175.229 176.600 0.043 0.000 0.984 790 E CA -0.878 55.580 56.400 0.097 0.000 0.788 790 E CB 1.714 31.548 29.700 0.223 0.000 1.277 790 E HN 0.274 nan 8.360 nan 0.000 0.455 791 T N 1.942 116.522 114.554 0.044 0.000 2.799 791 T HA 0.543 4.891 4.350 -0.003 0.000 0.286 791 T C -0.980 173.744 174.700 0.039 0.000 0.973 791 T CA -0.451 61.666 62.100 0.029 0.000 1.035 791 T CB 0.628 69.508 68.868 0.020 0.000 0.932 791 T HN 0.373 nan 8.240 nan 0.000 0.469 792 L N 5.402 126.646 121.223 0.036 0.000 2.482 792 L HA 0.545 4.883 4.340 -0.003 0.000 0.263 792 L C -2.730 174.165 176.870 0.042 0.000 0.957 792 L CA -2.321 52.546 54.840 0.046 0.000 0.836 792 L CB 2.133 44.230 42.059 0.064 0.000 1.324 792 L HN 0.320 nan 8.230 nan 0.000 0.406 793 P HA 0.157 nan 4.420 nan 0.000 0.266 793 P C 0.520 177.863 177.300 0.072 0.000 1.195 793 P CA 0.053 63.181 63.100 0.046 0.000 0.768 793 P CB 0.402 32.125 31.700 0.039 0.000 0.838 794 T N -1.049 113.552 114.554 0.079 0.000 3.007 794 T HA -0.156 4.192 4.350 -0.003 0.000 0.270 794 T C 1.135 175.931 174.700 0.161 0.000 1.107 794 T CA 1.126 63.298 62.100 0.120 0.000 1.118 794 T CB -1.035 67.888 68.868 0.093 0.000 0.889 794 T HN 0.421 nan 8.240 nan 0.000 0.506 795 N N 1.327 120.103 118.700 0.126 0.000 2.550 795 N HA -0.064 4.674 4.740 -0.003 0.000 0.186 795 N C 1.420 177.035 175.510 0.174 0.000 1.110 795 N CA 0.384 53.521 53.050 0.144 0.000 0.912 795 N CB -0.487 38.061 38.487 0.102 0.000 0.968 795 N HN 0.439 nan 8.380 nan 0.000 0.448 796 R N -0.274 120.318 120.500 0.152 0.000 2.427 796 R HA 0.349 4.687 4.340 -0.003 0.000 0.262 796 R C -0.361 176.078 176.300 0.231 0.000 0.943 796 R CA -0.154 56.020 56.100 0.125 0.000 1.081 796 R CB 0.249 30.553 30.300 0.008 0.000 1.166 796 R HN 0.216 nan 8.270 nan 0.000 0.534 797 L N 0.257 121.665 121.223 0.308 0.000 2.334 797 L HA 0.730 5.068 4.340 -0.003 0.000 0.276 797 L C -0.266 176.763 176.870 0.264 0.000 1.014 797 L CA -0.945 54.092 54.840 0.329 0.000 0.815 797 L CB 1.893 44.139 42.059 0.311 0.000 1.268 797 L HN -0.047 nan 8.230 nan 0.000 0.428 798 A N 1.520 124.372 122.820 0.054 0.000 2.527 798 A HA 0.871 5.189 4.320 -0.003 0.000 0.293 798 A C -0.630 176.574 177.584 -0.633 0.000 1.117 798 A CA -0.582 51.291 52.037 -0.273 0.000 0.723 798 A CB 1.552 20.497 19.000 -0.092 0.000 1.313 798 A HN 0.755 nan 8.150 nan 0.000 0.411 799 A N 0.346 122.745 122.820 -0.701 0.000 2.524 799 A HA 0.458 4.776 4.320 -0.003 0.000 0.250 799 A C -0.047 177.466 177.584 -0.118 0.000 1.078 799 A CA -0.013 51.774 52.037 -0.416 0.000 0.761 799 A CB -0.421 18.486 19.000 -0.154 0.000 1.012 799 A HN 1.461 nan 8.150 nan 0.000 0.500 800 L N 5.455 126.655 121.223 -0.039 0.000 2.360 800 L HA 0.417 4.755 4.340 -0.003 0.000 0.276 800 L C -2.094 174.852 176.870 0.126 0.000 1.121 800 L CA -1.572 53.311 54.840 0.071 0.000 0.845 800 L CB 0.487 42.586 42.059 0.066 0.000 1.143 800 L HN 0.416 nan 8.230 nan 0.000 0.452 801 P HA 0.160 nan 4.420 nan 0.000 0.267 801 P C -2.158 175.279 177.300 0.229 0.000 1.205 801 P CA -1.043 62.192 63.100 0.224 0.000 0.765 801 P CB 0.193 32.100 31.700 0.345 0.000 0.828 802 P HA -0.286 nan 4.420 nan 0.000 0.218 802 P C 1.181 178.508 177.300 0.044 0.000 1.147 802 P CA 1.891 65.037 63.100 0.076 0.000 0.827 802 P CB -0.267 31.458 31.700 0.042 0.000 0.778 803 A N -2.045 120.779 122.820 0.007 0.000 2.019 803 A HA -0.127 4.191 4.320 -0.003 0.000 0.219 803 A C 1.539 178.945 177.584 -0.297 0.000 1.164 803 A CA 1.277 53.202 52.037 -0.187 0.000 0.644 803 A CB -1.425 17.374 19.000 -0.334 0.000 0.805 803 A HN 0.189 nan 8.150 nan 0.000 0.449 804 F N -0.848 119.130 119.950 0.046 0.000 2.695 804 F HA 0.169 4.694 4.527 -0.003 0.000 0.303 804 F C 1.907 177.736 175.800 0.047 0.000 1.091 804 F CA 0.505 58.538 58.000 0.054 0.000 1.300 804 F CB 0.463 39.497 39.000 0.057 0.000 1.071 804 F HN 0.051 nan 8.300 nan 0.000 0.578 805 S N -1.052 114.745 115.700 0.163 0.000 2.535 805 S HA -0.044 4.424 4.470 -0.003 0.000 0.214 805 S C 2.022 176.655 174.600 0.055 0.000 0.980 805 S CA 0.707 58.973 58.200 0.109 0.000 0.907 805 S CB -0.058 63.198 63.200 0.093 0.000 0.790 805 S HN 0.373 nan 8.310 nan 0.000 0.510 806 S N 1.307 117.028 115.700 0.034 0.000 2.439 806 S HA 0.133 4.601 4.470 -0.003 0.000 0.224 806 S C 0.419 175.011 174.600 -0.013 0.000 1.029 806 S CA -0.073 58.131 58.200 0.006 0.000 0.946 806 S CB -0.283 62.914 63.200 -0.005 0.000 0.797 806 S HN 0.404 nan 8.310 nan 0.000 0.504 807 E N 2.106 122.302 120.200 -0.006 0.000 2.415 807 E HA 0.201 4.549 4.350 -0.003 0.000 0.263 807 E C -0.524 175.991 176.600 -0.142 0.000 0.995 807 E CA -0.124 56.238 56.400 -0.063 0.000 0.915 807 E CB 0.414 30.119 29.700 0.007 0.000 0.951 807 E HN 0.302 nan 8.360 nan 0.000 0.449 808 K N 3.687 123.954 120.400 -0.221 0.000 2.276 808 K HA 0.120 4.438 4.320 -0.003 0.000 0.259 808 K C -2.377 174.016 176.600 -0.346 0.000 1.001 808 K CA -1.158 54.996 56.287 -0.221 0.000 0.927 808 K CB -0.259 32.129 32.500 -0.188 0.000 0.969 808 K HN 0.236 nan 8.250 nan 0.000 0.490 809 P HA -0.087 nan 4.420 nan 0.000 0.264 809 P C -0.475 176.700 177.300 -0.207 0.000 1.183 809 P CA 0.392 63.408 63.100 -0.140 0.000 0.763 809 P CB 0.203 31.884 31.700 -0.033 0.000 0.807 810 Y N 1.586 121.882 120.300 -0.007 0.000 2.529 810 Y HA 0.263 4.812 4.550 -0.003 0.000 0.290 810 Y C 1.293 177.190 175.900 -0.005 0.000 1.177 810 Y CA 0.396 58.482 58.100 -0.023 0.000 1.305 810 Y CB -0.011 38.404 38.460 -0.075 0.000 1.047 810 Y HN 0.293 nan 8.280 nan 0.000 0.522 811 A N -0.581 122.320 122.820 0.135 0.000 2.365 811 A HA 0.764 5.082 4.320 -0.003 0.000 0.318 811 A C -0.410 177.299 177.584 0.208 0.000 1.091 811 A CA -0.459 51.700 52.037 0.203 0.000 0.763 811 A CB 0.865 20.004 19.000 0.232 0.000 1.248 811 A HN 0.030 nan 8.150 nan 0.000 0.442 812 T N 1.452 116.096 114.554 0.150 0.000 2.848 812 T HA 0.407 4.755 4.350 -0.003 0.000 0.285 812 T C -0.489 173.880 174.700 -0.552 0.000 0.995 812 T CA -0.406 61.592 62.100 -0.170 0.000 0.970 812 T CB 1.489 70.211 68.868 -0.243 0.000 0.976 812 T HN 0.728 nan 8.240 nan 0.000 0.441 813 E N 1.955 121.599 120.200 -0.928 0.000 2.313 813 E HA 0.410 4.758 4.350 -0.003 0.000 0.276 813 E C -1.302 174.599 176.600 -1.165 0.000 1.031 813 E CA -0.384 55.242 56.400 -1.290 0.000 0.857 813 E CB 0.602 29.489 29.700 -1.354 0.000 1.040 813 E HN 0.561 nan 8.360 nan 0.000 0.408 814 Y N 0.625 120.419 120.300 -0.843 0.000 2.576 814 Y HA 0.536 5.084 4.550 -0.004 0.000 0.346 814 Y C -0.088 175.424 175.900 -0.647 0.000 1.018 814 Y CA -1.081 56.578 58.100 -0.734 0.000 1.050 814 Y CB 1.929 39.853 38.460 -0.894 0.000 1.280 814 Y HN 0.558 nan 8.280 nan 0.000 0.474 815 A N 1.931 124.662 122.820 -0.147 0.000 2.290 815 A HA 0.548 4.866 4.320 -0.003 0.000 0.310 815 A C -1.070 176.591 177.584 0.127 0.000 1.202 815 A CA -0.590 51.429 52.037 -0.030 0.000 0.837 815 A CB 0.405 19.394 19.000 -0.018 0.000 1.139 815 A HN 0.709 nan 8.150 nan 0.000 0.509 816 L N 3.048 124.420 121.223 0.248 0.000 2.500 816 L HA 0.393 4.731 4.340 -0.003 0.000 0.272 816 L C 0.888 177.836 176.870 0.130 0.000 1.149 816 L CA 0.456 55.464 54.840 0.280 0.000 0.897 816 L CB 0.114 42.211 42.059 0.063 0.000 1.178 816 L HN 0.796 nan 8.230 nan 0.000 0.473 817 A N 6.194 129.092 122.820 0.130 0.000 2.548 817 A HA 0.298 4.616 4.320 -0.003 0.000 0.247 817 A C 1.046 178.614 177.584 -0.027 0.000 1.067 817 A CA 0.181 52.234 52.037 0.027 0.000 0.757 817 A CB -0.544 18.451 19.000 -0.009 0.000 0.996 817 A HN 1.043 nan 8.150 nan 0.000 0.504 818 L N 0.693 121.878 121.223 -0.062 0.000 4.496 818 L HA -0.185 4.153 4.340 -0.003 0.000 0.419 818 L C -0.117 176.800 176.870 0.079 0.000 1.139 818 L CA -0.095 54.698 54.840 -0.079 0.000 0.975 818 L CB -2.364 39.478 42.059 -0.361 0.000 2.099 818 L HN 0.435 nan 8.230 nan 0.000 0.818 819 V N 0.456 120.423 119.914 0.089 0.000 2.398 819 V HA 0.802 4.920 4.120 -0.003 0.000 0.286 819 V C 0.636 176.758 176.094 0.046 0.000 1.026 819 V CA 0.232 62.587 62.300 0.093 0.000 0.868 819 V CB 1.682 33.532 31.823 0.045 0.000 0.982 819 V HN 0.289 nan 8.190 nan 0.000 0.443 820 A N 5.638 128.488 122.820 0.050 0.000 2.331 820 A HA 0.786 5.104 4.320 -0.003 0.000 0.320 820 A C -0.556 177.036 177.584 0.015 0.000 1.138 820 A CA -0.635 51.420 52.037 0.030 0.000 0.790 820 A CB 0.785 19.807 19.000 0.036 0.000 1.206 820 A HN 0.811 nan 8.150 nan 0.000 0.470 821 L N 3.665 124.890 121.223 0.003 0.000 2.483 821 L HA 0.216 4.554 4.340 -0.003 0.000 0.276 821 L C -1.458 175.396 176.870 -0.026 0.000 1.213 821 L CA -1.220 53.615 54.840 -0.009 0.000 0.843 821 L CB 0.535 42.593 42.059 -0.003 0.000 1.107 821 L HN 0.566 nan 8.230 nan 0.000 0.487 822 P HA 0.044 nan 4.420 nan 0.000 0.273 822 P C 0.423 177.679 177.300 -0.074 0.000 1.250 822 P CA -0.365 62.679 63.100 -0.093 0.000 0.793 822 P CB 0.468 32.089 31.700 -0.132 0.000 1.011 823 T N -3.118 111.382 114.554 -0.091 0.000 2.812 823 T HA -0.096 4.252 4.350 -0.003 0.000 0.264 823 T C 0.626 175.296 174.700 -0.050 0.000 1.042 823 T CA 0.759 62.822 62.100 -0.061 0.000 1.140 823 T CB -0.934 67.898 68.868 -0.061 0.000 0.870 823 T HN 0.385 nan 8.240 nan 0.000 0.445 824 D N 1.070 121.432 120.400 -0.064 0.000 2.382 824 D HA 0.178 4.816 4.640 -0.003 0.000 0.245 824 D C 1.116 177.396 176.300 -0.034 0.000 1.120 824 D CA -0.248 53.725 54.000 -0.045 0.000 0.890 824 D CB 0.639 41.407 40.800 -0.054 0.000 1.201 824 D HN -0.033 nan 8.370 nan 0.000 0.433 825 N N 2.132 120.820 118.700 -0.020 0.000 2.142 825 N HA -0.132 4.606 4.740 -0.003 0.000 0.186 825 N C 1.057 176.559 175.510 -0.012 0.000 1.023 825 N CA 0.932 53.974 53.050 -0.012 0.000 0.852 825 N CB -0.030 38.454 38.487 -0.006 0.000 0.998 825 N HN 0.600 nan 8.380 nan 0.000 0.424 826 E N 0.231 120.422 120.200 -0.015 0.000 2.208 826 E HA -0.084 4.264 4.350 -0.003 0.000 0.193 826 E C 0.759 177.347 176.600 -0.021 0.000 0.988 826 E CA 0.560 56.952 56.400 -0.013 0.000 0.828 826 E CB 0.072 29.766 29.700 -0.011 0.000 0.763 826 E HN 0.302 nan 8.360 nan 0.000 0.478 827 D N 0.997 121.376 120.400 -0.036 0.000 2.144 827 D HA -0.107 4.531 4.640 -0.003 0.000 0.200 827 D C 1.642 177.921 176.300 -0.034 0.000 0.978 827 D CA 0.938 54.908 54.000 -0.050 0.000 0.833 827 D CB -0.016 40.732 40.800 -0.087 0.000 0.961 827 D HN 0.069 nan 8.370 nan 0.000 0.470 828 K N 0.700 121.085 120.400 -0.025 0.000 2.032 828 K HA -0.148 4.170 4.320 -0.003 0.000 0.209 828 K C 2.075 178.679 176.600 0.008 0.000 1.048 828 K CA 1.148 57.429 56.287 -0.008 0.000 0.927 828 K CB -0.042 32.455 32.500 -0.004 0.000 0.712 828 K HN 0.232 nan 8.250 nan 0.000 0.441 829 E N 0.511 120.715 120.200 0.007 0.000 2.058 829 E HA -0.246 4.102 4.350 -0.003 0.000 0.194 829 E C 2.064 178.676 176.600 0.019 0.000 0.997 829 E CA 1.265 57.675 56.400 0.015 0.000 0.801 829 E CB -0.033 29.673 29.700 0.009 0.000 0.746 829 E HN 0.223 nan 8.360 nan 0.000 0.450 830 E N 1.181 121.387 120.200 0.010 0.000 2.110 830 E HA -0.162 4.186 4.350 -0.003 0.000 0.193 830 E C 1.858 178.475 176.600 0.029 0.000 0.988 830 E CA 1.411 57.819 56.400 0.013 0.000 0.804 830 E CB -0.263 29.436 29.700 -0.001 0.000 0.745 830 E HN 0.239 nan 8.360 nan 0.000 0.458 831 A N 0.379 123.215 122.820 0.026 0.000 1.902 831 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 831 A C 2.332 179.970 177.584 0.090 0.000 1.181 831 A CA 1.609 53.671 52.037 0.043 0.000 0.623 831 A CB -0.758 18.252 19.000 0.017 0.000 0.818 831 A HN 0.344 nan 8.150 nan 0.000 0.443 832 L N -1.286 119.988 121.223 0.085 0.000 2.109 832 L HA -0.106 4.232 4.340 -0.003 0.000 0.207 832 L C 2.765 179.699 176.870 0.106 0.000 1.086 832 L CA 1.394 56.309 54.840 0.125 0.000 0.760 832 L CB -0.462 41.654 42.059 0.095 0.000 0.910 832 L HN 0.409 nan 8.230 nan 0.000 0.437 833 R N 0.540 121.078 120.500 0.063 0.000 2.073 833 R HA -0.169 4.169 4.340 -0.003 0.000 0.234 833 R C 2.309 178.630 176.300 0.035 0.000 1.134 833 R CA 1.535 57.656 56.100 0.034 0.000 0.952 833 R CB -0.226 30.087 30.300 0.022 0.000 0.850 833 R HN 0.345 nan 8.270 nan 0.000 0.433 834 A N 0.327 123.186 122.820 0.064 0.000 1.902 834 A HA -0.181 4.137 4.320 -0.003 0.000 0.217 834 A C 1.921 179.569 177.584 0.107 0.000 1.181 834 A CA 1.140 53.223 52.037 0.076 0.000 0.623 834 A CB -0.680 18.371 19.000 0.086 0.000 0.818 834 A HN 0.490 nan 8.150 nan 0.000 0.443 835 F N 0.635 120.565 119.950 -0.034 0.000 2.206 835 F HA -0.035 4.490 4.527 -0.003 0.000 0.298 835 F C 2.636 178.355 175.800 -0.135 0.000 1.090 835 F CA 1.351 59.308 58.000 -0.072 0.000 1.323 835 F CB -0.550 38.428 39.000 -0.038 0.000 1.028 835 F HN 0.231 nan 8.300 nan 0.000 0.492 836 S N -0.303 115.281 115.700 -0.194 0.000 2.383 836 S HA -0.229 4.239 4.470 -0.003 0.000 0.227 836 S C 2.168 176.580 174.600 -0.314 0.000 1.026 836 S CA 1.513 59.531 58.200 -0.303 0.000 0.981 836 S CB -0.591 62.529 63.200 -0.133 0.000 0.818 836 S HN 0.615 nan 8.310 nan 0.000 0.472 837 E N -0.024 120.064 120.200 -0.187 0.000 2.153 837 E HA -0.162 4.186 4.350 -0.003 0.000 0.194 837 E C 1.315 177.814 176.600 -0.170 0.000 0.988 837 E CA 1.360 57.675 56.400 -0.141 0.000 0.811 837 E CB -0.087 29.585 29.700 -0.046 0.000 0.746 837 E HN 0.511 nan 8.360 nan 0.000 0.466 838 D N -0.487 119.770 120.400 -0.239 0.000 2.097 838 D HA -0.139 4.499 4.640 -0.003 0.000 0.197 838 D C 1.902 177.853 176.300 -0.582 0.000 0.984 838 D CA 1.962 55.754 54.000 -0.346 0.000 0.826 838 D CB 0.192 40.757 40.800 -0.392 0.000 0.973 838 D HN 0.316 nan 8.370 nan 0.000 0.460 839 V N -2.029 117.411 119.914 -0.790 0.000 3.539 839 V HA 0.264 4.382 4.120 -0.003 0.000 0.262 839 V C 0.677 176.359 176.094 -0.688 0.000 1.381 839 V CA -0.446 61.381 62.300 -0.788 0.000 1.060 839 V CB -0.165 31.064 31.823 -0.990 0.000 0.842 839 V HN -0.043 nan 8.190 nan 0.000 0.445 840 L N 3.677 124.490 121.223 -0.682 0.000 2.584 840 L HA 0.302 4.640 4.340 -0.003 0.000 0.272 840 L C 0.918 177.494 176.870 -0.489 0.000 1.195 840 L CA 1.770 56.329 54.840 -0.469 0.000 0.920 840 L CB -1.071 40.788 42.059 -0.334 0.000 1.173 840 L HN 0.670 nan 8.230 nan 0.000 0.489 841 N N 0.957 119.512 118.700 -0.241 0.000 2.909 841 N HA -0.230 4.508 4.740 -0.003 0.000 0.242 841 N C -0.665 174.861 175.510 0.026 0.000 0.975 841 N CA 0.956 53.948 53.050 -0.097 0.000 0.921 841 N CB -1.406 37.038 38.487 -0.071 0.000 1.112 841 N HN 0.777 nan 8.380 nan 0.000 0.581 842 H N 0.522 119.538 119.070 -0.090 0.000 2.479 842 H HA 0.327 4.880 4.556 -0.005 0.000 0.335 842 H C -0.093 175.207 175.328 -0.046 0.000 1.142 842 H CA -0.901 55.100 56.048 -0.078 0.000 1.234 842 H CB 1.036 30.720 29.762 -0.129 0.000 1.503 842 H HN -0.033 nan 8.280 nan 0.000 0.510 843 K N 2.549 123.015 120.400 0.110 0.000 2.349 843 K HA 0.218 4.536 4.320 -0.003 0.000 0.289 843 K C -0.485 176.161 176.600 0.077 0.000 1.064 843 K CA -0.297 56.032 56.287 0.071 0.000 0.947 843 K CB 0.611 33.138 32.500 0.044 0.000 1.007 843 K HN 0.299 nan 8.250 nan 0.000 0.478 844 V N -0.130 119.832 119.914 0.080 0.000 3.141 844 V HA 0.380 4.498 4.120 -0.003 0.000 0.312 844 V C -0.987 175.159 176.094 0.087 0.000 1.157 844 V CA -1.273 61.092 62.300 0.108 0.000 1.041 844 V CB 1.918 33.823 31.823 0.137 0.000 1.071 844 V HN 0.640 nan 8.190 nan 0.000 0.441 845 Q N 1.566 121.407 119.800 0.068 0.000 2.303 845 Q HA 0.635 4.973 4.340 -0.003 0.000 0.257 845 Q C -0.959 175.162 176.000 0.202 0.000 0.941 845 Q CA -0.357 55.490 55.803 0.074 0.000 0.931 845 Q CB 2.228 30.864 28.738 -0.170 0.000 1.215 845 Q HN 0.755 nan 8.270 nan 0.000 0.437 846 L N 3.044 124.408 121.223 0.234 0.000 2.317 846 L HA 0.535 4.873 4.340 -0.003 0.000 0.281 846 L C -1.153 175.823 176.870 0.176 0.000 1.024 846 L CA -0.532 54.413 54.840 0.175 0.000 0.810 846 L CB 1.211 43.284 42.059 0.022 0.000 1.240 846 L HN 0.545 nan 8.230 nan 0.000 0.427 847 N N 3.221 121.985 118.700 0.106 0.000 2.346 847 N HA 0.373 5.111 4.740 -0.003 0.000 0.289 847 N C -1.426 174.054 175.510 -0.049 0.000 1.027 847 N CA -0.477 52.532 53.050 -0.068 0.000 0.864 847 N CB 2.094 40.443 38.487 -0.231 0.000 1.370 847 N HN 0.340 nan 8.380 nan 0.000 0.481 848 V N 3.909 123.788 119.914 -0.058 0.000 2.470 848 V HA 0.125 4.243 4.120 -0.003 0.000 0.276 848 V C 1.033 177.115 176.094 -0.020 0.000 1.040 848 V CA 0.045 62.337 62.300 -0.013 0.000 1.008 848 V CB 1.044 32.888 31.823 0.035 0.000 0.990 848 V HN 0.731 nan 8.190 nan 0.000 0.477 849 E N 3.596 123.792 120.200 -0.006 0.000 2.166 849 E HA 0.183 4.531 4.350 -0.003 0.000 0.192 849 E C -0.050 176.537 176.600 -0.021 0.000 0.967 849 E CA 0.392 56.778 56.400 -0.023 0.000 0.840 849 E CB 0.707 30.390 29.700 -0.028 0.000 0.795 849 E HN 0.456 nan 8.360 nan 0.000 0.470 850 L N 0.891 122.110 121.223 -0.007 0.000 2.543 850 L HA 0.276 4.614 4.340 -0.003 0.000 0.265 850 L C -1.331 175.539 176.870 0.001 0.000 0.945 850 L CA -0.411 54.424 54.840 -0.009 0.000 0.869 850 L CB 1.873 43.921 42.059 -0.019 0.000 1.294 850 L HN -0.293 nan 8.230 nan 0.000 0.405 851 K N 3.490 123.888 120.400 -0.003 0.000 2.322 851 K HA 0.600 4.918 4.320 -0.003 0.000 0.283 851 K C -1.091 175.499 176.600 -0.016 0.000 1.042 851 K CA -0.433 55.850 56.287 -0.006 0.000 0.958 851 K CB 1.303 33.798 32.500 -0.008 0.000 0.984 851 K HN 0.379 nan 8.250 nan 0.000 0.473 852 V N 2.763 122.663 119.914 -0.025 0.000 2.487 852 V HA 0.137 4.255 4.120 -0.003 0.000 0.298 852 V C -0.145 175.927 176.094 -0.036 0.000 1.028 852 V CA -0.994 61.288 62.300 -0.030 0.000 0.860 852 V CB 1.827 33.629 31.823 -0.034 0.000 0.991 852 V HN 0.772 nan 8.190 nan 0.000 0.427 853 T N 3.666 118.202 114.554 -0.030 0.000 2.799 853 T HA 0.436 4.784 4.350 -0.003 0.000 0.296 853 T C 1.220 175.899 174.700 -0.034 0.000 0.947 853 T CA 0.974 63.055 62.100 -0.031 0.000 1.141 853 T CB 0.659 69.513 68.868 -0.023 0.000 0.891 853 T HN 1.474 nan 8.240 nan 0.000 0.533 854 G N 2.829 111.605 108.800 -0.040 0.000 2.179 854 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.260 854 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.260 854 G C 0.260 175.131 174.900 -0.049 0.000 0.977 854 G CA 0.209 45.285 45.100 -0.040 0.000 0.641 854 G HN 1.353 nan 8.290 nan 0.000 0.533 855 S N -1.450 114.212 115.700 -0.062 0.000 2.656 855 S HA 0.790 5.258 4.470 -0.003 0.000 0.273 855 S C -3.325 171.207 174.600 -0.114 0.000 1.168 855 S CA -1.207 56.945 58.200 -0.079 0.000 0.817 855 S CB 2.179 65.343 63.200 -0.060 0.000 1.146 855 S HN 0.100 nan 8.310 nan 0.000 0.475 856 P HA 0.231 nan 4.420 nan 0.000 0.264 856 P C -0.656 176.560 177.300 -0.139 0.000 1.193 856 P CA -0.002 62.963 63.100 -0.226 0.000 0.763 856 P CB 0.108 31.637 31.700 -0.285 0.000 0.810 857 N N 2.097 120.727 118.700 -0.116 0.000 2.453 857 N HA 0.084 4.822 4.740 -0.003 0.000 0.253 857 N C -0.190 175.360 175.510 0.066 0.000 1.252 857 N CA -0.159 52.892 53.050 0.002 0.000 0.917 857 N CB 0.001 38.525 38.487 0.062 0.000 1.117 857 N HN 0.240 nan 8.380 nan 0.000 0.442 858 L N 1.302 122.553 121.223 0.047 0.000 2.410 858 L HA 0.379 4.717 4.340 -0.003 0.000 0.273 858 L C 0.455 177.373 176.870 0.079 0.000 1.144 858 L CA 0.194 55.065 54.840 0.051 0.000 0.863 858 L CB 0.091 42.156 42.059 0.011 0.000 1.140 858 L HN 0.625 nan 8.230 nan 0.000 0.463 859 A N 1.755 124.644 122.820 0.115 0.000 2.449 859 A HA 0.773 5.091 4.320 -0.003 0.000 0.302 859 A C -0.247 177.451 177.584 0.191 0.000 1.048 859 A CA -0.483 51.619 52.037 0.107 0.000 0.708 859 A CB 1.323 20.310 19.000 -0.022 0.000 1.274 859 A HN 0.643 nan 8.150 nan 0.000 0.410 860 T N 0.037 114.684 114.554 0.156 0.000 2.928 860 T HA 0.741 5.089 4.350 -0.003 0.000 0.284 860 T C -0.264 174.572 174.700 0.227 0.000 1.008 860 T CA -0.564 61.660 62.100 0.208 0.000 1.057 860 T CB 0.689 69.680 68.868 0.205 0.000 1.018 860 T HN 0.491 nan 8.240 nan 0.000 0.493 861 L N 1.362 122.730 121.223 0.243 0.000 2.365 861 L HA 0.670 5.008 4.340 -0.003 0.000 0.273 861 L C 0.091 177.136 176.870 0.292 0.000 1.000 861 L CA -0.999 53.993 54.840 0.253 0.000 0.819 861 L CB 2.233 44.409 42.059 0.196 0.000 1.284 861 L HN 0.678 nan 8.230 nan 0.000 0.418 862 R N 1.439 122.052 120.500 0.189 0.000 2.686 862 R HA 0.253 4.591 4.340 -0.003 0.000 0.283 862 R C -1.095 175.188 176.300 -0.028 0.000 0.978 862 R CA -0.679 55.389 56.100 -0.054 0.000 0.897 862 R CB 1.968 32.147 30.300 -0.201 0.000 1.192 862 R HN 0.622 nan 8.270 nan 0.000 0.457 863 D N 4.365 124.598 120.400 -0.278 0.000 2.383 863 D HA 0.068 4.706 4.640 -0.003 0.000 0.252 863 D C -1.689 174.545 176.300 -0.110 0.000 1.166 863 D CA -1.639 52.310 54.000 -0.086 0.000 0.879 863 D CB 1.757 42.430 40.800 -0.212 0.000 1.164 863 D HN 0.308 nan 8.370 nan 0.000 0.462 864 P HA -0.048 nan 4.420 nan 0.000 0.220 864 P C 1.006 178.257 177.300 -0.082 0.000 1.148 864 P CA 0.904 63.955 63.100 -0.081 0.000 0.803 864 P CB 0.393 32.071 31.700 -0.037 0.000 0.782 865 T N -1.558 112.956 114.554 -0.067 0.000 2.925 865 T HA -0.049 4.299 4.350 -0.003 0.000 0.245 865 T C 1.772 176.427 174.700 -0.075 0.000 1.025 865 T CA 1.944 64.008 62.100 -0.061 0.000 1.149 865 T CB -0.906 67.936 68.868 -0.044 0.000 0.866 865 T HN 0.244 nan 8.240 nan 0.000 0.437 866 T N -0.615 113.882 114.554 -0.094 0.000 3.054 866 T HA 0.121 4.469 4.350 -0.003 0.000 0.259 866 T C 0.792 175.414 174.700 -0.131 0.000 1.092 866 T CA 0.235 62.272 62.100 -0.104 0.000 1.121 866 T CB -0.053 68.748 68.868 -0.112 0.000 0.912 866 T HN 0.135 nan 8.240 nan 0.000 0.489 867 K N 0.204 120.503 120.400 -0.168 0.000 3.341 867 K HA -0.106 4.212 4.320 -0.003 0.000 0.305 867 K C -0.125 176.348 176.600 -0.212 0.000 1.270 867 K CA 0.395 56.567 56.287 -0.191 0.000 0.897 867 K CB -2.942 29.473 32.500 -0.141 0.000 1.264 867 K HN 0.501 nan 8.250 nan 0.000 0.468 868 V N 2.374 122.117 119.914 -0.286 0.000 2.521 868 V HA 0.009 4.127 4.120 -0.003 0.000 0.286 868 V C 0.956 176.783 176.094 -0.445 0.000 1.034 868 V CA -0.405 61.696 62.300 -0.333 0.000 1.045 868 V CB 1.112 32.719 31.823 -0.359 0.000 0.974 868 V HN 0.144 nan 8.190 nan 0.000 0.480 869 D N 4.102 124.357 120.400 -0.242 0.000 2.346 869 D HA 0.062 4.700 4.640 -0.003 0.000 0.260 869 D C 0.669 176.896 176.300 -0.121 0.000 1.252 869 D CA 0.082 54.008 54.000 -0.122 0.000 0.895 869 D CB 0.584 41.390 40.800 0.010 0.000 1.097 869 D HN 0.355 nan 8.370 nan 0.000 0.489 870 F N 2.530 122.517 119.950 0.061 0.000 2.134 870 F HA 0.017 4.543 4.527 -0.003 0.000 0.299 870 F C 2.560 178.398 175.800 0.063 0.000 1.097 870 F CA 1.341 59.396 58.000 0.092 0.000 1.264 870 F CB -0.630 38.478 39.000 0.181 0.000 1.001 870 F HN 0.546 nan 8.300 nan 0.000 0.479 871 G N -0.594 108.339 108.800 0.223 0.000 2.418 871 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.217 871 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.217 871 G C 1.734 176.591 174.900 -0.071 0.000 1.158 871 G CA 0.868 46.014 45.100 0.076 0.000 0.771 871 G HN 0.294 nan 8.290 nan 0.000 0.545 872 K N 0.002 120.251 120.400 -0.252 0.000 2.097 872 K HA -0.088 4.230 4.320 -0.003 0.000 0.205 872 K C 2.487 178.916 176.600 -0.284 0.000 1.050 872 K CA 1.387 57.293 56.287 -0.636 0.000 0.938 872 K CB -0.187 31.920 32.500 -0.656 0.000 0.718 872 K HN 0.423 nan 8.250 nan 0.000 0.442 873 Q N 0.608 120.334 119.800 -0.124 0.000 2.124 873 Q HA -0.148 4.190 4.340 -0.003 0.000 0.202 873 Q C 2.077 178.075 176.000 -0.002 0.000 0.977 873 Q CA 1.273 57.050 55.803 -0.044 0.000 0.850 873 Q CB -0.018 28.728 28.738 0.014 0.000 0.901 873 Q HN 0.368 nan 8.270 nan 0.000 0.429 874 L N -0.363 120.871 121.223 0.019 0.000 2.046 874 L HA -0.201 4.137 4.340 -0.003 0.000 0.208 874 L C 2.361 179.239 176.870 0.013 0.000 1.077 874 L CA 0.841 55.700 54.840 0.030 0.000 0.747 874 L CB -0.491 41.580 42.059 0.019 0.000 0.896 874 L HN 0.150 nan 8.230 nan 0.000 0.432 875 V N 0.139 120.032 119.914 -0.035 0.000 2.270 875 V HA -0.267 3.851 4.120 -0.003 0.000 0.245 875 V C 2.763 178.868 176.094 0.019 0.000 1.043 875 V CA 1.841 64.137 62.300 -0.006 0.000 1.014 875 V CB -0.969 30.795 31.823 -0.098 0.000 0.645 875 V HN 0.477 nan 8.190 nan 0.000 0.447 876 A N -0.469 122.327 122.820 -0.040 0.000 2.019 876 A HA -0.223 4.095 4.320 -0.003 0.000 0.219 876 A C 2.068 179.666 177.584 0.023 0.000 1.164 876 A CA 1.736 53.758 52.037 -0.024 0.000 0.644 876 A CB -0.458 18.509 19.000 -0.055 0.000 0.805 876 A HN 0.650 nan 8.150 nan 0.000 0.449 877 E N -1.413 118.809 120.200 0.038 0.000 2.502 877 E HA 0.245 4.593 4.350 -0.003 0.000 0.194 877 E C 1.002 177.659 176.600 0.094 0.000 1.062 877 E CA 0.234 56.668 56.400 0.057 0.000 0.867 877 E CB -0.133 29.596 29.700 0.048 0.000 0.888 877 E HN 0.718 nan 8.360 nan 0.000 0.510 878 G N 1.217 110.106 108.800 0.149 0.000 2.198 878 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.257 878 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.257 878 G C 0.595 175.530 174.900 0.059 0.000 1.042 878 G CA 0.312 45.559 45.100 0.246 0.000 0.791 878 G HN 0.279 nan 8.290 nan 0.000 0.502 879 L N -1.218 120.029 121.223 0.041 0.000 2.408 879 L HA 0.373 4.711 4.340 -0.003 0.000 0.215 879 L C 1.388 178.243 176.870 -0.025 0.000 1.081 879 L CA 0.918 55.753 54.840 -0.008 0.000 0.840 879 L CB 0.186 42.255 42.059 0.018 0.000 1.002 879 L HN 0.450 nan 8.230 nan 0.000 0.468 880 V N -3.204 116.715 119.914 0.010 0.000 3.141 880 V HA 0.515 4.633 4.120 -0.003 0.000 0.312 880 V C -0.549 175.586 176.094 0.068 0.000 1.157 880 V CA -1.151 61.155 62.300 0.010 0.000 1.041 880 V CB 2.188 34.017 31.823 0.010 0.000 1.071 880 V HN -0.093 nan 8.190 nan 0.000 0.441 881 L N 1.724 122.988 121.223 0.069 0.000 2.360 881 L HA 0.826 5.164 4.340 -0.003 0.000 0.271 881 L C 0.664 177.622 176.870 0.147 0.000 1.057 881 L CA -0.509 54.415 54.840 0.139 0.000 0.803 881 L CB 1.545 43.665 42.059 0.101 0.000 1.207 881 L HN 0.990 nan 8.230 nan 0.000 0.445 882 A N 1.803 124.731 122.820 0.180 0.000 2.331 882 A HA 0.298 4.616 4.320 -0.003 0.000 0.283 882 A C -0.219 177.444 177.584 0.133 0.000 1.142 882 A CA -0.339 51.815 52.037 0.194 0.000 0.812 882 A CB 0.479 19.603 19.000 0.206 0.000 1.074 882 A HN 0.768 nan 8.150 nan 0.000 0.497 883 E N 1.386 121.648 120.200 0.103 0.000 2.227 883 E HA 0.316 4.664 4.350 -0.003 0.000 0.282 883 E C -0.603 176.013 176.600 0.027 0.000 1.015 883 E CA -0.533 55.897 56.400 0.050 0.000 0.823 883 E CB 0.747 30.462 29.700 0.024 0.000 1.081 883 E HN 0.585 nan 8.360 nan 0.000 0.396 884 Q N 4.561 124.376 119.800 0.026 0.000 2.303 884 Q HA 0.249 4.587 4.340 -0.003 0.000 0.257 884 Q C -1.171 174.830 176.000 0.000 0.000 0.941 884 Q CA -0.246 55.565 55.803 0.013 0.000 0.931 884 Q CB 0.624 29.374 28.738 0.021 0.000 1.215 884 Q HN 0.587 nan 8.270 nan 0.000 0.437 885 R N 1.182 121.674 120.500 -0.012 0.000 2.781 885 R HA 0.707 5.045 4.340 -0.003 0.000 0.269 885 R C 0.000 176.290 176.300 -0.018 0.000 1.025 885 R CA -0.767 55.324 56.100 -0.015 0.000 0.914 885 R CB 0.471 30.758 30.300 -0.021 0.000 1.236 885 R HN 0.573 nan 8.270 nan 0.000 0.465 886 G N 0.100 108.891 108.800 -0.015 0.000 2.986 886 G HA2 0.011 3.969 3.960 -0.003 0.000 0.213 886 G HA3 0.011 3.969 3.960 -0.003 0.000 0.213 886 G C -0.334 174.557 174.900 -0.016 0.000 1.156 886 G CA -0.218 44.874 45.100 -0.013 0.000 0.763 886 G HN 0.557 nan 8.290 nan 0.000 0.547 887 E N 0.583 120.771 120.200 -0.020 0.000 2.606 887 E HA 0.134 4.482 4.350 -0.003 0.000 0.248 887 E C 1.564 178.151 176.600 -0.022 0.000 1.005 887 E CA -0.134 56.253 56.400 -0.021 0.000 0.946 887 E CB 0.976 30.660 29.700 -0.025 0.000 0.928 887 E HN 0.229 nan 8.360 nan 0.000 0.494 888 R N 5.158 125.647 120.500 -0.017 0.000 2.091 888 R HA -0.232 4.106 4.340 -0.003 0.000 0.238 888 R C 1.444 177.733 176.300 -0.018 0.000 1.136 888 R CA 2.248 58.339 56.100 -0.016 0.000 0.959 888 R CB -0.168 30.125 30.300 -0.012 0.000 0.856 888 R HN 0.572 nan 8.270 nan 0.000 0.437 889 K N 0.069 120.457 120.400 -0.020 0.000 2.360 889 K HA -0.099 4.219 4.320 -0.003 0.000 0.201 889 K C 1.304 177.885 176.600 -0.030 0.000 1.046 889 K CA 1.543 57.816 56.287 -0.023 0.000 0.945 889 K CB -0.170 32.316 32.500 -0.023 0.000 0.750 889 K HN 0.329 nan 8.250 nan 0.000 0.464 890 L N 0.770 121.971 121.223 -0.036 0.000 2.640 890 L HA 0.162 4.500 4.340 -0.003 0.000 0.230 890 L C 2.333 179.174 176.870 -0.049 0.000 1.123 890 L CA -0.153 54.656 54.840 -0.052 0.000 0.900 890 L CB -0.016 42.004 42.059 -0.064 0.000 1.146 890 L HN 0.199 nan 8.230 nan 0.000 0.484 891 K N 1.310 121.692 120.400 -0.031 0.000 2.032 891 K HA -0.269 4.049 4.320 -0.003 0.000 0.209 891 K C 1.884 178.476 176.600 -0.014 0.000 1.048 891 K CA 1.935 58.209 56.287 -0.021 0.000 0.927 891 K CB 0.112 32.604 32.500 -0.013 0.000 0.712 891 K HN 0.310 nan 8.250 nan 0.000 0.441 892 E N 0.322 120.516 120.200 -0.009 0.000 2.058 892 E HA -0.224 4.124 4.350 -0.003 0.000 0.194 892 E C 2.131 178.740 176.600 0.015 0.000 0.997 892 E CA 1.176 57.580 56.400 0.006 0.000 0.801 892 E CB -0.082 29.622 29.700 0.008 0.000 0.746 892 E HN 0.244 nan 8.360 nan 0.000 0.450 893 L N 0.206 121.422 121.223 -0.013 0.000 2.056 893 L HA -0.134 4.204 4.340 -0.003 0.000 0.207 893 L C 2.319 179.141 176.870 -0.079 0.000 1.078 893 L CA 1.112 55.927 54.840 -0.041 0.000 0.749 893 L CB -0.318 41.658 42.059 -0.139 0.000 0.901 893 L HN 0.073 nan 8.230 nan 0.000 0.433 894 V N -0.300 119.562 119.914 -0.086 0.000 2.295 894 V HA -0.312 3.806 4.120 -0.003 0.000 0.246 894 V C 2.216 178.331 176.094 0.036 0.000 1.049 894 V CA 2.016 64.286 62.300 -0.051 0.000 1.024 894 V CB -0.674 31.123 31.823 -0.044 0.000 0.648 894 V HN 0.453 nan 8.190 nan 0.000 0.447 895 D N -0.545 119.875 120.400 0.033 0.000 2.117 895 D HA -0.184 4.454 4.640 -0.003 0.000 0.197 895 D C 2.326 178.670 176.300 0.074 0.000 0.987 895 D CA 1.270 55.296 54.000 0.043 0.000 0.829 895 D CB -0.244 40.571 40.800 0.025 0.000 0.961 895 D HN 0.516 nan 8.370 nan 0.000 0.460 896 Q N -0.685 119.181 119.800 0.110 0.000 2.084 896 Q HA -0.140 4.198 4.340 -0.003 0.000 0.202 896 Q C 2.153 178.266 176.000 0.187 0.000 0.978 896 Q CA 1.070 56.956 55.803 0.138 0.000 0.844 896 Q CB -0.195 28.640 28.738 0.163 0.000 0.898 896 Q HN 0.488 nan 8.270 nan 0.000 0.426 897 Y N 0.623 120.926 120.300 0.004 0.000 2.224 897 Y HA -0.193 4.355 4.550 -0.003 0.000 0.289 897 Y C 2.326 178.229 175.900 0.005 0.000 1.146 897 Y CA 0.420 58.525 58.100 0.010 0.000 1.182 897 Y CB 0.211 38.682 38.460 0.018 0.000 0.983 897 Y HN -0.018 nan 8.280 nan 0.000 0.524 898 K N 0.134 120.626 120.400 0.154 0.000 2.026 898 K HA -0.170 4.148 4.320 -0.003 0.000 0.208 898 K C 2.302 178.906 176.600 0.008 0.000 1.048 898 K CA 1.199 57.525 56.287 0.065 0.000 0.929 898 K CB -0.647 31.880 32.500 0.045 0.000 0.713 898 K HN 0.302 nan 8.250 nan 0.000 0.439 899 A N 1.418 124.243 122.820 0.009 0.000 1.933 899 A HA -0.088 4.230 4.320 -0.003 0.000 0.218 899 A C 2.412 179.965 177.584 -0.051 0.000 1.175 899 A CA 1.988 54.010 52.037 -0.025 0.000 0.628 899 A CB -0.542 18.451 19.000 -0.011 0.000 0.814 899 A HN 0.317 nan 8.150 nan 0.000 0.444 900 A N -0.668 122.125 122.820 -0.044 0.000 1.902 900 A HA -0.238 4.080 4.320 -0.003 0.000 0.217 900 A C 2.215 179.752 177.584 -0.078 0.000 1.181 900 A CA 1.856 53.849 52.037 -0.073 0.000 0.623 900 A CB -0.640 18.288 19.000 -0.120 0.000 0.818 900 A HN 0.675 nan 8.150 nan 0.000 0.443 901 Q N -0.844 118.921 119.800 -0.058 0.000 2.096 901 Q HA -0.232 4.106 4.340 -0.003 0.000 0.204 901 Q C 1.927 177.741 176.000 -0.310 0.000 0.982 901 Q CA 1.691 57.443 55.803 -0.085 0.000 0.850 901 Q CB -0.152 28.590 28.738 0.007 0.000 0.901 901 Q HN 0.596 nan 8.270 nan 0.000 0.422 902 E N 0.074 120.126 120.200 -0.246 0.000 2.110 902 E HA -0.171 4.177 4.350 -0.003 0.000 0.193 902 E C 1.835 178.278 176.600 -0.261 0.000 0.988 902 E CA 1.132 57.361 56.400 -0.285 0.000 0.804 902 E CB -0.204 29.394 29.700 -0.170 0.000 0.745 902 E HN 0.494 nan 8.360 nan 0.000 0.458 903 A N 1.196 123.910 122.820 -0.176 0.000 1.902 903 A HA -0.085 4.233 4.320 -0.003 0.000 0.217 903 A C 2.404 179.905 177.584 -0.139 0.000 1.181 903 A CA 2.020 53.981 52.037 -0.126 0.000 0.623 903 A CB -0.549 18.404 19.000 -0.080 0.000 0.818 903 A HN 0.272 nan 8.150 nan 0.000 0.443 904 A N -0.488 122.234 122.820 -0.163 0.000 1.933 904 A HA -0.153 4.165 4.320 -0.003 0.000 0.218 904 A C 2.256 179.677 177.584 -0.270 0.000 1.175 904 A CA 1.639 53.610 52.037 -0.111 0.000 0.628 904 A CB -0.488 18.531 19.000 0.031 0.000 0.814 904 A HN 0.547 nan 8.150 nan 0.000 0.444 905 R N -0.292 119.801 120.500 -0.677 0.000 2.070 905 R HA -0.095 4.243 4.340 -0.003 0.000 0.233 905 R C 1.951 178.014 176.300 -0.395 0.000 1.137 905 R CA 1.854 57.476 56.100 -0.798 0.000 0.945 905 R CB -0.438 29.238 30.300 -1.040 0.000 0.845 905 R HN 0.307 nan 8.270 nan 0.000 0.430 906 V N 1.068 120.831 119.914 -0.250 0.000 2.407 906 V HA -0.201 3.917 4.120 -0.003 0.000 0.248 906 V C 2.276 178.406 176.094 0.059 0.000 1.055 906 V CA 1.915 64.166 62.300 -0.081 0.000 1.049 906 V CB -0.613 31.171 31.823 -0.065 0.000 0.662 906 V HN 0.520 nan 8.190 nan 0.000 0.455 907 A N -2.293 120.540 122.820 0.023 0.000 2.235 907 A HA -0.040 4.278 4.320 -0.003 0.000 0.208 907 A C 0.924 178.627 177.584 0.198 0.000 1.172 907 A CA 0.197 52.290 52.037 0.093 0.000 0.786 907 A CB -0.595 18.431 19.000 0.043 0.000 0.804 907 A HN 0.742 nan 8.150 nan 0.000 0.479 908 H N -1.383 117.713 119.070 0.044 0.000 2.756 908 H HA -0.129 4.425 4.556 -0.004 0.000 0.315 908 H C -0.676 174.712 175.328 0.100 0.000 1.210 908 H CA 0.661 56.767 56.048 0.096 0.000 1.150 908 H CB -1.670 28.133 29.762 0.068 0.000 1.463 908 H HN 0.416 nan 8.280 nan 0.000 0.427 909 L N -0.148 121.194 121.223 0.199 0.000 2.305 909 L HA 0.385 4.723 4.340 -0.003 0.000 0.281 909 L C 1.594 178.548 176.870 0.140 0.000 1.085 909 L CA 0.634 55.567 54.840 0.155 0.000 0.813 909 L CB 1.413 43.554 42.059 0.136 0.000 1.157 909 L HN 0.538 nan 8.230 nan 0.000 0.436 910 A N 3.972 126.814 122.820 0.036 0.000 5.149 910 A HA -0.351 3.967 4.320 -0.003 0.000 0.344 910 A C 1.412 178.918 177.584 -0.131 0.000 1.715 910 A CA 2.245 54.257 52.037 -0.042 0.000 0.700 910 A CB -1.629 17.354 19.000 -0.028 0.000 1.461 910 A HN 0.965 nan 8.150 nan 0.000 0.399 911 I N -3.734 116.692 120.570 -0.240 0.000 2.756 911 I HA -0.032 4.136 4.170 -0.003 0.000 0.262 911 I C 1.731 177.553 176.117 -0.492 0.000 1.225 911 I CA 1.985 63.026 61.300 -0.431 0.000 1.472 911 I CB -0.392 37.243 38.000 -0.609 0.000 1.094 911 I HN 0.584 nan 8.210 nan 0.000 0.454 912 W N 1.769 123.017 121.300 -0.086 0.000 3.325 912 W HA 0.311 4.969 4.660 -0.003 0.000 0.370 912 W C 2.153 178.599 176.519 -0.121 0.000 1.169 912 W CA -0.671 56.604 57.345 -0.116 0.000 1.874 912 W CB -0.030 29.341 29.460 -0.149 0.000 1.076 912 W HN 0.017 nan 8.180 nan 0.000 0.684 913 K N 0.255 120.655 120.400 -0.000 0.000 2.063 913 K HA -0.210 4.108 4.320 -0.003 0.000 0.208 913 K C 0.536 177.198 176.600 0.104 0.000 1.048 913 K CA 1.456 57.701 56.287 -0.071 0.000 0.928 913 K CB -0.153 32.077 32.500 -0.449 0.000 0.713 913 K HN 0.165 nan 8.250 nan 0.000 0.442 914 Y N 0.466 120.877 120.300 0.186 0.000 2.658 914 Y HA 0.300 4.848 4.550 -0.003 0.000 0.276 914 Y C 0.858 176.862 175.900 0.174 0.000 1.167 914 Y CA -0.473 57.732 58.100 0.174 0.000 1.230 914 Y CB 0.015 38.531 38.460 0.094 0.000 1.144 914 Y HN 0.240 nan 8.280 nan 0.000 0.529 915 G N 0.000 108.971 108.800 0.285 0.000 5.446 915 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 915 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 915 G CA 0.000 45.212 45.100 0.187 0.000 0.502 915 G HN 0.000 nan 8.290 nan 0.000 0.925