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 1sqn_1_A DATA FIRST_RESID 682 DATA SEQUENCE QLIPPLINLL MSIEPDVIYA GHDNXXPDTS SSLLTSLNQL GERQLLSVVK DATA SEQUENCE WSKSLPGFRN LHIDDQITLI QYSWMSLMVF GLGWRSYKHV SGQMLYFAPD DATA SEQUENCE LILNEQRMKE SSFYSLCLTM WQIPQEFVKL QVSQEEFLCM KVLLLLNTIP DATA SEQUENCE LEGLRSQTQF EEMRSSYIRE LIKAIGLRQX GVVSSSQRFY QLTKLLDNLH DATA SEQUENCE DLVKQLHLYC LNTFIQSRAL SVEFPEMMSE VIAAQLPKIL AGMVKPLLFH DATA SEQUENCE K 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 682 Q HA 0.000 nan 4.340 nan 0.000 0.214 682 Q C 0.000 176.002 176.000 0.004 0.000 1.003 682 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 682 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 683 L N 0.600 121.826 121.223 0.006 0.000 2.418 683 L HA 0.667 5.018 4.340 0.018 0.000 0.218 683 L C 1.506 178.380 176.870 0.008 0.000 1.125 683 L CA 0.991 55.835 54.840 0.006 0.000 0.835 683 L CB -0.547 41.516 42.059 0.007 0.000 0.953 683 L HN 0.563 nan 8.230 nan 0.000 0.454 684 I N 1.038 121.614 120.570 0.010 0.000 2.331 684 I HA 0.385 4.565 4.170 0.018 0.000 0.292 684 I C -2.131 173.991 176.117 0.009 0.000 0.998 684 I CA -2.030 59.278 61.300 0.012 0.000 1.267 684 I CB 1.443 39.453 38.000 0.017 0.000 1.386 684 I HN 0.072 nan 8.210 nan 0.000 0.476 685 P HA 0.080 nan 4.420 nan 0.000 0.267 685 P C -2.130 175.171 177.300 0.002 0.000 1.200 685 P CA -0.914 62.185 63.100 -0.001 0.000 0.772 685 P CB 0.137 31.833 31.700 -0.006 0.000 0.855 686 P HA -0.138 nan 4.420 nan 0.000 0.217 686 P C 1.350 178.652 177.300 0.003 0.000 1.150 686 P CA 0.696 63.796 63.100 -0.000 0.000 0.832 686 P CB -0.083 31.613 31.700 -0.007 0.000 0.787 687 L N -0.750 120.468 121.223 -0.009 0.000 2.056 687 L HA -0.088 4.263 4.340 0.018 0.000 0.207 687 L C 2.082 178.976 176.870 0.040 0.000 1.078 687 L CA 1.718 56.557 54.840 -0.002 0.000 0.749 687 L CB -1.140 40.883 42.059 -0.060 0.000 0.901 687 L HN -0.127 nan 8.230 nan 0.000 0.433 688 I N -0.270 120.320 120.570 0.033 0.000 2.315 688 I HA -0.304 3.877 4.170 0.018 0.000 0.248 688 I C 2.064 178.210 176.117 0.048 0.000 1.117 688 I CA 1.588 62.918 61.300 0.050 0.000 1.404 688 I CB -0.475 37.546 38.000 0.036 0.000 1.071 688 I HN 0.420 nan 8.210 nan 0.000 0.419 689 N N 0.741 119.463 118.700 0.037 0.000 2.166 689 N HA -0.174 4.577 4.740 0.018 0.000 0.186 689 N C 2.010 177.548 175.510 0.047 0.000 1.019 689 N CA 0.750 53.822 53.050 0.037 0.000 0.856 689 N CB 0.008 38.512 38.487 0.027 0.000 0.993 689 N HN 0.300 nan 8.380 nan 0.000 0.426 690 L N 1.141 122.392 121.223 0.048 0.000 2.056 690 L HA -0.115 4.236 4.340 0.018 0.000 0.207 690 L C 1.911 178.830 176.870 0.082 0.000 1.078 690 L CA 1.017 55.890 54.840 0.055 0.000 0.749 690 L CB -0.142 41.943 42.059 0.044 0.000 0.901 690 L HN 0.208 nan 8.230 nan 0.000 0.433 691 L N -0.840 120.443 121.223 0.100 0.000 2.079 691 L HA -0.270 4.081 4.340 0.018 0.000 0.210 691 L C 2.662 179.611 176.870 0.131 0.000 1.081 691 L CA 1.316 56.241 54.840 0.142 0.000 0.752 691 L CB -0.529 41.616 42.059 0.144 0.000 0.896 691 L HN 0.431 nan 8.230 nan 0.000 0.433 692 M N 0.371 120.024 119.600 0.088 0.000 2.117 692 M HA -0.171 4.319 4.480 0.018 0.000 0.262 692 M C 2.534 178.885 176.300 0.086 0.000 1.065 692 M CA 2.246 57.591 55.300 0.076 0.000 1.114 692 M CB -0.546 32.088 32.600 0.057 0.000 1.361 692 M HN 0.285 nan 8.290 nan 0.000 0.408 693 S N 0.005 115.755 115.700 0.083 0.000 2.453 693 S HA -0.065 4.415 4.470 0.018 0.000 0.231 693 S C 1.685 176.346 174.600 0.103 0.000 1.005 693 S CA 0.967 59.215 58.200 0.080 0.000 0.949 693 S CB -1.208 62.030 63.200 0.063 0.000 0.774 693 S HN 0.748 nan 8.310 nan 0.000 0.510 694 I N -1.966 118.687 120.570 0.140 0.000 3.883 694 I HA 0.358 4.539 4.170 0.018 0.000 0.326 694 I C -0.017 176.273 176.117 0.288 0.000 1.283 694 I CA -0.476 60.942 61.300 0.197 0.000 1.161 694 I CB -0.108 38.001 38.000 0.181 0.000 1.012 694 I HN -0.067 nan 8.210 nan 0.000 0.421 695 E N 3.977 124.294 120.200 0.196 0.000 2.442 695 E HA 0.164 4.525 4.350 0.018 0.000 0.262 695 E C -1.927 174.730 176.600 0.096 0.000 1.004 695 E CA -1.228 55.236 56.400 0.106 0.000 0.928 695 E CB 0.173 29.912 29.700 0.066 0.000 0.937 695 E HN 0.218 nan 8.360 nan 0.000 0.446 696 P HA 0.029 nan 4.420 nan 0.000 0.270 696 P C -0.108 177.232 177.300 0.066 0.000 1.223 696 P CA -0.173 62.967 63.100 0.067 0.000 0.785 696 P CB 0.565 32.286 31.700 0.036 0.000 0.923 697 D N -0.049 120.394 120.400 0.073 0.000 2.398 697 D HA 0.054 4.704 4.640 0.018 0.000 0.247 697 D C -0.322 176.012 176.300 0.055 0.000 1.227 697 D CA -0.538 53.505 54.000 0.071 0.000 0.980 697 D CB 0.774 41.622 40.800 0.080 0.000 1.106 697 D HN -0.051 nan 8.370 nan 0.000 0.493 698 V N 1.842 121.780 119.914 0.039 0.000 2.694 698 V HA 0.044 4.175 4.120 0.018 0.000 0.306 698 V C 0.142 176.201 176.094 -0.059 0.000 1.054 698 V CA 0.519 62.800 62.300 -0.033 0.000 1.161 698 V CB 0.068 31.830 31.823 -0.100 0.000 0.916 698 V HN 0.298 nan 8.190 nan 0.000 0.490 699 I N 7.196 127.706 120.570 -0.100 0.000 2.389 699 I HA 0.364 4.545 4.170 0.018 0.000 0.288 699 I C -0.937 175.094 176.117 -0.144 0.000 0.999 699 I CA -0.567 60.708 61.300 -0.041 0.000 1.129 699 I CB 1.419 39.436 38.000 0.028 0.000 1.288 699 I HN 0.496 nan 8.210 nan 0.000 0.444 700 Y N 3.497 123.821 120.300 0.040 0.000 2.301 700 Y HA 0.325 4.886 4.550 0.018 0.000 0.325 700 Y C 1.230 177.145 175.900 0.026 0.000 1.203 700 Y CA -0.152 57.962 58.100 0.024 0.000 1.255 700 Y CB 1.586 40.058 38.460 0.020 0.000 1.232 700 Y HN 0.665 nan 8.280 nan 0.000 0.501 701 A N 2.053 124.964 122.820 0.152 0.000 2.119 701 A HA 0.269 4.600 4.320 0.018 0.000 0.216 701 A C 1.766 179.421 177.584 0.117 0.000 1.152 701 A CA 0.868 52.966 52.037 0.102 0.000 0.708 701 A CB -1.012 18.014 19.000 0.043 0.000 0.805 701 A HN 1.453 nan 8.150 nan 0.000 0.460 702 G N -1.126 107.764 108.800 0.149 0.000 2.160 702 G HA2 -0.266 3.705 3.960 0.018 0.000 0.244 702 G HA3 -0.266 3.705 3.960 0.018 0.000 0.244 702 G C 0.032 174.979 174.900 0.079 0.000 1.022 702 G CA 0.350 45.502 45.100 0.086 0.000 0.741 702 G HN 0.906 nan 8.290 nan 0.000 0.508 703 H N -0.008 119.066 119.070 0.006 0.000 2.582 703 H HA 0.497 5.064 4.556 0.018 0.000 0.345 703 H C 1.088 176.405 175.328 -0.018 0.000 1.104 703 H CA 0.942 56.978 56.048 -0.019 0.000 1.390 703 H CB 1.236 30.982 29.762 -0.027 0.000 1.461 703 H HN 0.376 nan 8.280 nan 0.000 0.551 704 D N 3.649 123.768 120.400 -0.467 0.000 2.423 704 D HA -0.056 4.594 4.640 0.018 0.000 0.212 704 D C 0.839 176.983 176.300 -0.260 0.000 1.060 704 D CA 0.270 54.109 54.000 -0.269 0.000 0.872 704 D CB -0.132 40.545 40.800 -0.205 0.000 1.012 704 D HN 0.859 nan 8.370 nan 0.000 0.503 709 D N 1.293 121.708 120.400 0.026 0.000 2.304 709 D HA 0.407 5.058 4.640 0.018 0.000 0.247 709 D C 0.351 176.650 176.300 -0.002 0.000 1.089 709 D CA 0.212 54.226 54.000 0.023 0.000 0.910 709 D CB 1.593 42.429 40.800 0.060 0.000 1.199 709 D HN 0.484 nan 8.370 nan 0.000 0.426 710 T N -2.195 112.348 114.554 -0.019 0.000 2.910 710 T HA 0.195 4.556 4.350 0.018 0.000 0.279 710 T C 1.327 175.995 174.700 -0.053 0.000 0.989 710 T CA -0.673 61.411 62.100 -0.026 0.000 0.968 710 T CB 1.460 70.313 68.868 -0.025 0.000 1.135 710 T HN 0.193 nan 8.240 nan 0.000 0.562 711 S N 0.293 115.960 115.700 -0.055 0.000 2.368 711 S HA -0.158 4.323 4.470 0.018 0.000 0.225 711 S C 2.217 176.747 174.600 -0.116 0.000 1.030 711 S CA 1.936 60.078 58.200 -0.098 0.000 0.999 711 S CB -1.117 62.054 63.200 -0.049 0.000 0.844 711 S HN 0.895 nan 8.310 nan 0.000 0.459 712 S N 1.285 116.943 115.700 -0.071 0.000 2.383 712 S HA -0.094 4.387 4.470 0.018 0.000 0.227 712 S C 2.159 176.710 174.600 -0.082 0.000 1.026 712 S CA 1.583 59.744 58.200 -0.067 0.000 0.981 712 S CB -1.039 62.138 63.200 -0.038 0.000 0.818 712 S HN 0.770 nan 8.310 nan 0.000 0.472 713 S N 1.962 117.621 115.700 -0.068 0.000 2.383 713 S HA -0.009 4.471 4.470 0.018 0.000 0.227 713 S C 1.879 176.440 174.600 -0.066 0.000 1.026 713 S CA 0.936 59.102 58.200 -0.057 0.000 0.981 713 S CB -0.862 62.316 63.200 -0.038 0.000 0.818 713 S HN 0.446 nan 8.310 nan 0.000 0.472 714 L N 1.611 122.771 121.223 -0.104 0.000 2.017 714 L HA 0.152 4.503 4.340 0.018 0.000 0.208 714 L C 2.328 179.043 176.870 -0.259 0.000 1.073 714 L CA 1.563 56.296 54.840 -0.178 0.000 0.745 714 L CB -0.830 41.067 42.059 -0.270 0.000 0.894 714 L HN 0.364 nan 8.230 nan 0.000 0.432 715 L N -0.967 120.092 121.223 -0.274 0.000 2.042 715 L HA -0.251 4.099 4.340 0.018 0.000 0.210 715 L C 2.380 179.107 176.870 -0.237 0.000 1.076 715 L CA 1.908 56.599 54.840 -0.250 0.000 0.749 715 L CB -1.143 40.810 42.059 -0.176 0.000 0.893 715 L HN 0.305 nan 8.230 nan 0.000 0.432 716 T N -1.219 113.219 114.554 -0.194 0.000 2.759 716 T HA -0.176 4.185 4.350 0.018 0.000 0.269 716 T C 2.173 176.789 174.700 -0.140 0.000 1.042 716 T CA 1.662 63.653 62.100 -0.182 0.000 1.140 716 T CB -0.086 68.714 68.868 -0.114 0.000 0.864 716 T HN 0.247 nan 8.240 nan 0.000 0.455 717 S N 0.893 116.533 115.700 -0.100 0.000 2.368 717 S HA 0.090 4.571 4.470 0.018 0.000 0.224 717 S C 1.996 176.531 174.600 -0.110 0.000 1.029 717 S CA 0.698 58.868 58.200 -0.050 0.000 0.988 717 S CB -0.351 62.877 63.200 0.047 0.000 0.838 717 S HN 0.360 nan 8.310 nan 0.000 0.462 718 L N 1.676 122.785 121.223 -0.189 0.000 2.083 718 L HA -0.131 4.220 4.340 0.018 0.000 0.209 718 L C 2.056 178.867 176.870 -0.098 0.000 1.083 718 L CA 0.873 55.594 54.840 -0.198 0.000 0.752 718 L CB -0.604 41.295 42.059 -0.266 0.000 0.899 718 L HN 0.256 nan 8.230 nan 0.000 0.433 719 N N -0.343 118.266 118.700 -0.152 0.000 2.244 719 N HA -0.204 4.547 4.740 0.018 0.000 0.183 719 N C 1.839 177.309 175.510 -0.066 0.000 1.016 719 N CA 0.903 53.866 53.050 -0.144 0.000 0.866 719 N CB -0.208 38.034 38.487 -0.407 0.000 0.980 719 N HN 0.302 nan 8.380 nan 0.000 0.430 720 Q N 0.943 120.706 119.800 -0.063 0.000 2.079 720 Q HA -0.018 4.333 4.340 0.018 0.000 0.200 720 Q C 1.900 177.908 176.000 0.013 0.000 0.974 720 Q CA 0.952 56.745 55.803 -0.017 0.000 0.840 720 Q CB -0.506 28.225 28.738 -0.012 0.000 0.898 720 Q HN 0.275 nan 8.270 nan 0.000 0.430 721 L N 0.008 121.239 121.223 0.013 0.000 2.083 721 L HA 0.057 4.408 4.340 0.018 0.000 0.209 721 L C 2.022 178.934 176.870 0.070 0.000 1.083 721 L CA 2.349 57.216 54.840 0.046 0.000 0.752 721 L CB -1.115 40.969 42.059 0.042 0.000 0.899 721 L HN 0.329 nan 8.230 nan 0.000 0.433 722 G N -1.198 107.646 108.800 0.073 0.000 2.418 722 G HA2 -0.339 3.632 3.960 0.018 0.000 0.217 722 G HA3 -0.339 3.632 3.960 0.018 0.000 0.217 722 G C 1.478 176.407 174.900 0.048 0.000 1.158 722 G CA 0.866 46.032 45.100 0.110 0.000 0.771 722 G HN 0.453 nan 8.290 nan 0.000 0.545 723 E N 0.674 120.886 120.200 0.019 0.000 2.058 723 E HA -0.095 4.266 4.350 0.018 0.000 0.194 723 E C 2.640 179.253 176.600 0.021 0.000 0.997 723 E CA 1.113 57.514 56.400 0.001 0.000 0.801 723 E CB -0.190 29.515 29.700 0.009 0.000 0.746 723 E HN 0.446 nan 8.360 nan 0.000 0.450 724 R N -0.297 120.228 120.500 0.041 0.000 2.092 724 R HA -0.057 4.293 4.340 0.018 0.000 0.231 724 R C 2.563 178.901 176.300 0.063 0.000 1.119 724 R CA 1.497 57.630 56.100 0.054 0.000 0.970 724 R CB -0.203 30.136 30.300 0.065 0.000 0.864 724 R HN 0.329 nan 8.270 nan 0.000 0.440 725 Q N 0.284 120.129 119.800 0.074 0.000 2.230 725 Q HA -0.099 4.252 4.340 0.018 0.000 0.202 725 Q C 2.011 178.064 176.000 0.088 0.000 0.963 725 Q CA 0.688 56.543 55.803 0.087 0.000 0.866 725 Q CB -0.008 28.799 28.738 0.116 0.000 0.931 725 Q HN 0.161 nan 8.270 nan 0.000 0.452 726 L N 0.856 122.118 121.223 0.066 0.000 2.056 726 L HA -0.147 4.204 4.340 0.018 0.000 0.207 726 L C 2.041 178.945 176.870 0.057 0.000 1.078 726 L CA 1.371 56.237 54.840 0.044 0.000 0.749 726 L CB -0.723 41.298 42.059 -0.064 0.000 0.901 726 L HN 0.214 nan 8.230 nan 0.000 0.433 727 L N -1.117 120.135 121.223 0.049 0.000 2.042 727 L HA -0.199 4.152 4.340 0.018 0.000 0.210 727 L C 2.619 179.542 176.870 0.089 0.000 1.076 727 L CA 2.208 57.085 54.840 0.062 0.000 0.749 727 L CB -1.023 41.067 42.059 0.053 0.000 0.893 727 L HN 0.394 nan 8.230 nan 0.000 0.432 728 S N -1.517 114.237 115.700 0.091 0.000 2.383 728 S HA -0.134 4.347 4.470 0.018 0.000 0.227 728 S C 1.944 176.635 174.600 0.151 0.000 1.026 728 S CA 1.291 59.555 58.200 0.107 0.000 0.981 728 S CB -0.356 62.890 63.200 0.076 0.000 0.818 728 S HN 0.337 nan 8.310 nan 0.000 0.472 729 V N 1.432 121.430 119.914 0.140 0.000 2.287 729 V HA -0.141 3.989 4.120 0.018 0.000 0.248 729 V C 2.417 178.680 176.094 0.283 0.000 1.053 729 V CA 1.872 64.302 62.300 0.217 0.000 1.027 729 V CB -0.691 31.241 31.823 0.181 0.000 0.646 729 V HN 0.411 nan 8.190 nan 0.000 0.447 730 V N -0.390 119.636 119.914 0.186 0.000 2.343 730 V HA -0.259 3.872 4.120 0.018 0.000 0.247 730 V C 2.432 178.617 176.094 0.151 0.000 1.051 730 V CA 1.926 64.321 62.300 0.159 0.000 1.036 730 V CB -0.735 31.158 31.823 0.117 0.000 0.654 730 V HN 0.530 nan 8.190 nan 0.000 0.451 731 K N -1.090 119.401 120.400 0.152 0.000 2.026 731 K HA -0.262 4.069 4.320 0.018 0.000 0.208 731 K C 1.968 178.668 176.600 0.166 0.000 1.048 731 K CA 2.066 58.435 56.287 0.137 0.000 0.929 731 K CB -0.383 32.193 32.500 0.128 0.000 0.713 731 K HN 0.638 nan 8.250 nan 0.000 0.439 732 W N 2.394 123.695 121.300 0.003 0.000 2.318 732 W HA -0.295 4.376 4.660 0.019 0.000 0.313 732 W C 2.403 178.888 176.519 -0.056 0.000 1.221 732 W CA 2.537 59.868 57.345 -0.023 0.000 1.266 732 W CB -0.646 28.792 29.460 -0.036 0.000 1.150 732 W HN 0.134 nan 8.180 nan 0.000 0.496 733 S N 0.418 116.024 115.700 -0.157 0.000 2.400 733 S HA -0.261 4.220 4.470 0.018 0.000 0.232 733 S C 1.759 176.234 174.600 -0.209 0.000 1.025 733 S CA 1.645 59.529 58.200 -0.527 0.000 0.993 733 S CB -0.700 62.274 63.200 -0.377 0.000 0.808 733 S HN 0.469 nan 8.310 nan 0.000 0.478 734 K N 0.764 121.138 120.400 -0.043 0.000 2.288 734 K HA 0.140 4.470 4.320 0.018 0.000 0.201 734 K C 1.631 178.215 176.600 -0.028 0.000 1.048 734 K CA 1.124 57.425 56.287 0.024 0.000 0.956 734 K CB -0.144 32.384 32.500 0.046 0.000 0.746 734 K HN 0.398 nan 8.250 nan 0.000 0.461 735 S N 0.638 116.274 115.700 -0.106 0.000 2.524 735 S HA 0.067 4.548 4.470 0.018 0.000 0.215 735 S C 0.144 174.642 174.600 -0.170 0.000 0.986 735 S CA -0.455 57.689 58.200 -0.094 0.000 0.911 735 S CB 0.188 63.362 63.200 -0.043 0.000 0.805 735 S HN 0.115 nan 8.310 nan 0.000 0.501 736 L N 4.444 125.459 121.223 -0.346 0.000 2.433 736 L HA 0.334 4.685 4.340 0.018 0.000 0.275 736 L C -2.826 173.974 176.870 -0.116 0.000 1.128 736 L CA -2.102 52.492 54.840 -0.409 0.000 0.875 736 L CB -0.247 41.280 42.059 -0.887 0.000 1.171 736 L HN -0.154 nan 8.230 nan 0.000 0.463 737 P HA 0.201 nan 4.420 nan 0.000 0.261 737 P C 0.705 178.092 177.300 0.144 0.000 1.183 737 P CA 1.049 64.194 63.100 0.074 0.000 0.761 737 P CB 0.650 32.392 31.700 0.071 0.000 0.785 738 G N 2.679 111.534 108.800 0.091 0.000 2.317 738 G HA2 -0.376 3.595 3.960 0.018 0.000 0.227 738 G HA3 -0.376 3.595 3.960 0.018 0.000 0.227 738 G C 0.900 175.866 174.900 0.111 0.000 1.042 738 G CA 0.155 45.316 45.100 0.102 0.000 0.623 738 G HN 0.477 nan 8.290 nan 0.000 0.509 739 F N 3.042 122.957 119.950 -0.059 0.000 2.186 739 F HA 0.077 4.615 4.527 0.018 0.000 0.299 739 F C 2.782 178.546 175.800 -0.059 0.000 1.090 739 F CA 2.006 59.961 58.000 -0.076 0.000 1.307 739 F CB -0.146 38.753 39.000 -0.167 0.000 1.019 739 F HN 0.376 nan 8.300 nan 0.000 0.489 740 R N -0.115 120.403 120.500 0.029 0.000 2.285 740 R HA -0.056 4.295 4.340 0.018 0.000 0.213 740 R C 0.970 177.197 176.300 -0.122 0.000 1.068 740 R CA 1.692 57.756 56.100 -0.061 0.000 1.004 740 R CB -1.157 29.142 30.300 -0.001 0.000 0.873 740 R HN 0.351 nan 8.270 nan 0.000 0.467 741 N N 0.472 119.101 118.700 -0.118 0.000 2.412 741 N HA 0.129 4.880 4.740 0.018 0.000 0.184 741 N C -0.244 175.142 175.510 -0.207 0.000 1.101 741 N CA -0.182 52.787 53.050 -0.136 0.000 0.881 741 N CB 0.220 38.657 38.487 -0.084 0.000 0.969 741 N HN 0.084 nan 8.380 nan 0.000 0.459 742 L N 1.021 122.095 121.223 -0.248 0.000 2.453 742 L HA 0.152 4.503 4.340 0.018 0.000 0.261 742 L C 0.823 177.521 176.870 -0.286 0.000 1.179 742 L CA -0.673 54.007 54.840 -0.266 0.000 0.813 742 L CB 0.350 42.224 42.059 -0.308 0.000 1.110 742 L HN 0.252 nan 8.230 nan 0.000 0.466 743 H N 2.088 121.076 119.070 -0.136 0.000 2.948 743 H HA -0.011 4.556 4.556 0.018 0.000 0.351 743 H C 1.072 176.308 175.328 -0.153 0.000 1.079 743 H CA 0.055 56.031 56.048 -0.119 0.000 1.407 743 H CB 1.169 30.877 29.762 -0.090 0.000 1.373 743 H HN 0.468 nan 8.280 nan 0.000 0.605 744 I N 1.884 122.467 120.570 0.021 0.000 2.264 744 I HA -0.247 3.934 4.170 0.018 0.000 0.248 744 I C 1.705 177.795 176.117 -0.046 0.000 1.111 744 I CA 1.081 62.357 61.300 -0.039 0.000 1.382 744 I CB -0.636 37.359 38.000 -0.009 0.000 1.060 744 I HN 0.536 nan 8.210 nan 0.000 0.418 745 D N 1.044 121.428 120.400 -0.028 0.000 2.123 745 D HA -0.179 4.472 4.640 0.018 0.000 0.196 745 D C 1.757 178.005 176.300 -0.087 0.000 0.992 745 D CA 1.235 55.202 54.000 -0.054 0.000 0.833 745 D CB -0.233 40.529 40.800 -0.064 0.000 0.954 745 D HN 0.333 nan 8.370 nan 0.000 0.455 746 D N 0.592 120.936 120.400 -0.094 0.000 2.117 746 D HA -0.105 4.546 4.640 0.018 0.000 0.198 746 D C 2.173 178.370 176.300 -0.172 0.000 0.982 746 D CA 0.668 54.582 54.000 -0.142 0.000 0.828 746 D CB -0.264 40.459 40.800 -0.128 0.000 0.967 746 D HN 0.349 nan 8.370 nan 0.000 0.464 747 Q N 0.328 119.979 119.800 -0.249 0.000 2.030 747 Q HA -0.134 4.217 4.340 0.018 0.000 0.204 747 Q C 2.516 178.548 176.000 0.054 0.000 0.986 747 Q CA 0.987 56.619 55.803 -0.286 0.000 0.843 747 Q CB -0.168 28.339 28.738 -0.384 0.000 0.904 747 Q HN 0.329 nan 8.270 nan 0.000 0.420 748 I N 0.466 121.038 120.570 0.004 0.000 2.151 748 I HA -0.326 3.855 4.170 0.018 0.000 0.243 748 I C 2.312 178.421 176.117 -0.015 0.000 1.080 748 I CA 1.385 62.702 61.300 0.027 0.000 1.339 748 I CB -0.501 37.496 38.000 -0.005 0.000 1.039 748 I HN 0.270 nan 8.210 nan 0.000 0.409 749 T N 1.260 115.739 114.554 -0.126 0.000 2.684 749 T HA -0.154 4.206 4.350 0.018 0.000 0.267 749 T C 1.918 176.391 174.700 -0.379 0.000 1.036 749 T CA 1.357 63.255 62.100 -0.336 0.000 1.148 749 T CB -0.323 68.275 68.868 -0.449 0.000 0.863 749 T HN 0.245 nan 8.240 nan 0.000 0.436 750 L N 0.323 121.472 121.223 -0.124 0.000 2.093 750 L HA -0.051 4.300 4.340 0.018 0.000 0.208 750 L C 2.474 179.473 176.870 0.215 0.000 1.085 750 L CA 0.734 55.620 54.840 0.077 0.000 0.755 750 L CB -0.510 41.725 42.059 0.295 0.000 0.904 750 L HN 0.238 nan 8.230 nan 0.000 0.435 751 I N -0.086 120.632 120.570 0.246 0.000 2.202 751 I HA -0.269 3.912 4.170 0.018 0.000 0.242 751 I C 2.525 178.843 176.117 0.336 0.000 1.091 751 I CA 1.587 63.050 61.300 0.272 0.000 1.368 751 I CB -0.980 37.166 38.000 0.243 0.000 1.058 751 I HN 0.422 nan 8.210 nan 0.000 0.410 752 Q N -0.717 119.240 119.800 0.263 0.000 2.224 752 Q HA -0.196 4.155 4.340 0.018 0.000 0.203 752 Q C 1.996 178.339 176.000 0.571 0.000 0.970 752 Q CA 1.205 57.243 55.803 0.391 0.000 0.865 752 Q CB -0.050 28.811 28.738 0.205 0.000 0.922 752 Q HN 0.466 nan 8.270 nan 0.000 0.445 753 Y N -0.201 120.230 120.300 0.219 0.000 2.365 753 Y HA -0.009 4.553 4.550 0.019 0.000 0.293 753 Y C 2.469 178.439 175.900 0.118 0.000 1.119 753 Y CA 0.896 59.080 58.100 0.140 0.000 1.203 753 Y CB -0.139 38.384 38.460 0.104 0.000 1.026 753 Y HN 0.131 nan 8.280 nan 0.000 0.549 754 S N -0.307 115.587 115.700 0.323 0.000 2.540 754 S HA -0.039 4.441 4.470 0.018 0.000 0.218 754 S C 1.728 176.401 174.600 0.122 0.000 0.977 754 S CA -0.295 58.006 58.200 0.169 0.000 0.918 754 S CB -1.006 62.301 63.200 0.178 0.000 0.806 754 S HN 0.577 nan 8.310 nan 0.000 0.496 755 W N 1.526 122.923 121.300 0.162 0.000 2.318 755 W HA -0.198 4.472 4.660 0.017 0.000 0.313 755 W C 1.670 178.263 176.519 0.124 0.000 1.221 755 W CA 1.221 58.643 57.345 0.128 0.000 1.266 755 W CB -1.084 28.451 29.460 0.125 0.000 1.150 755 W HN 0.427 nan 8.180 nan 0.000 0.496 756 M N 2.434 121.493 119.600 -0.901 0.000 2.117 756 M HA -0.152 4.339 4.480 0.018 0.000 0.262 756 M C 2.311 178.441 176.300 -0.285 0.000 1.065 756 M CA 2.725 57.573 55.300 -0.753 0.000 1.114 756 M CB -0.738 31.279 32.600 -0.971 0.000 1.361 756 M HN -0.068 nan 8.290 nan 0.000 0.408 757 S N 0.407 115.960 115.700 -0.246 0.000 2.382 757 S HA -0.092 4.389 4.470 0.018 0.000 0.228 757 S C 1.832 176.405 174.600 -0.046 0.000 1.027 757 S CA 1.525 59.630 58.200 -0.159 0.000 0.991 757 S CB -0.618 62.477 63.200 -0.175 0.000 0.823 757 S HN 0.541 nan 8.310 nan 0.000 0.469 758 L N 0.683 121.902 121.223 -0.007 0.000 2.056 758 L HA -0.076 4.275 4.340 0.018 0.000 0.207 758 L C 2.556 179.495 176.870 0.114 0.000 1.078 758 L CA 1.068 55.932 54.840 0.040 0.000 0.749 758 L CB -0.504 41.560 42.059 0.009 0.000 0.901 758 L HN 0.336 nan 8.230 nan 0.000 0.433 759 M N -1.098 118.576 119.600 0.123 0.000 2.086 759 M HA -0.205 4.285 4.480 0.018 0.000 0.261 759 M C 2.419 178.790 176.300 0.119 0.000 1.067 759 M CA 1.518 56.910 55.300 0.153 0.000 1.116 759 M CB -0.415 32.326 32.600 0.235 0.000 1.348 759 M HN 0.122 nan 8.290 nan 0.000 0.407 760 V N -0.212 119.746 119.914 0.073 0.000 2.515 760 V HA -0.239 3.892 4.120 0.018 0.000 0.250 760 V C 2.059 178.206 176.094 0.090 0.000 1.058 760 V CA 1.614 63.930 62.300 0.026 0.000 1.064 760 V CB -0.452 31.349 31.823 -0.036 0.000 0.675 760 V HN 0.353 nan 8.190 nan 0.000 0.461 761 F N 1.620 121.577 119.950 0.011 0.000 2.146 761 F HA 0.084 4.621 4.527 0.017 0.000 0.298 761 F C 2.177 178.176 175.800 0.332 0.000 1.096 761 F CA 1.562 59.647 58.000 0.142 0.000 1.275 761 F CB -0.912 38.165 39.000 0.128 0.000 1.008 761 F HN 0.208 nan 8.300 nan 0.000 0.480 762 G N 0.148 109.148 108.800 0.334 0.000 2.408 762 G HA2 -0.258 3.713 3.960 0.018 0.000 0.217 762 G HA3 -0.258 3.713 3.960 0.018 0.000 0.217 762 G C 1.640 176.630 174.900 0.150 0.000 1.150 762 G CA 0.894 46.169 45.100 0.291 0.000 0.776 762 G HN 0.421 nan 8.290 nan 0.000 0.542 763 L N 1.591 122.840 121.223 0.042 0.000 2.042 763 L HA 0.123 4.474 4.340 0.018 0.000 0.210 763 L C 2.684 179.465 176.870 -0.149 0.000 1.076 763 L CA 2.529 57.294 54.840 -0.125 0.000 0.749 763 L CB -0.974 40.907 42.059 -0.297 0.000 0.893 763 L HN 0.131 nan 8.230 nan 0.000 0.432 764 G N -1.027 107.695 108.800 -0.131 0.000 2.422 764 G HA2 -0.312 3.659 3.960 0.018 0.000 0.218 764 G HA3 -0.312 3.659 3.960 0.018 0.000 0.218 764 G C 1.472 176.387 174.900 0.025 0.000 1.146 764 G CA 0.665 45.626 45.100 -0.232 0.000 0.769 764 G HN 0.648 nan 8.290 nan 0.000 0.547 765 W N 1.621 122.899 121.300 -0.037 0.000 2.378 765 W HA -0.043 4.627 4.660 0.018 0.000 0.313 765 W C 2.610 179.034 176.519 -0.157 0.000 1.197 765 W CA 1.169 58.404 57.345 -0.183 0.000 1.304 765 W CB -0.075 28.834 29.460 -0.919 0.000 1.148 765 W HN 0.175 nan 8.180 nan 0.000 0.494 766 R N 0.273 120.706 120.500 -0.112 0.000 2.096 766 R HA -0.130 4.221 4.340 0.018 0.000 0.235 766 R C 2.432 178.596 176.300 -0.227 0.000 1.127 766 R CA 1.939 57.938 56.100 -0.168 0.000 0.968 766 R CB -0.754 29.561 30.300 0.025 0.000 0.861 766 R HN 0.037 nan 8.270 nan 0.000 0.440 767 S N 0.397 116.016 115.700 -0.135 0.000 2.368 767 S HA -0.184 4.297 4.470 0.018 0.000 0.225 767 S C 1.608 176.155 174.600 -0.089 0.000 1.030 767 S CA 1.225 59.367 58.200 -0.097 0.000 0.999 767 S CB -0.403 62.702 63.200 -0.158 0.000 0.844 767 S HN 0.374 nan 8.310 nan 0.000 0.459 768 Y N 2.799 122.928 120.300 -0.286 0.000 2.114 768 Y HA -0.083 4.478 4.550 0.018 0.000 0.284 768 Y C 2.009 177.613 175.900 -0.492 0.000 1.143 768 Y CA 1.344 59.251 58.100 -0.322 0.000 1.135 768 Y CB -0.441 37.824 38.460 -0.325 0.000 0.980 768 Y HN -0.005 nan 8.280 nan 0.000 0.499 769 K N -0.667 119.204 120.400 -0.881 0.000 2.057 769 K HA -0.152 4.179 4.320 0.018 0.000 0.206 769 K C 1.983 178.084 176.600 -0.830 0.000 1.050 769 K CA 1.770 57.395 56.287 -1.104 0.000 0.935 769 K CB -0.591 31.131 32.500 -1.296 0.000 0.715 769 K HN 0.552 nan 8.250 nan 0.000 0.439 770 H N -0.675 118.066 119.070 -0.547 0.000 2.553 770 H HA 0.062 4.629 4.556 0.018 0.000 0.276 770 H C 1.387 176.572 175.328 -0.238 0.000 0.979 770 H CA 1.108 56.878 56.048 -0.463 0.000 1.268 770 H CB 0.753 29.999 29.762 -0.860 0.000 1.450 770 H HN 0.023 nan 8.280 nan 0.000 0.527 771 V N -2.945 116.930 119.914 -0.065 0.000 3.172 771 V HA 0.316 4.447 4.120 0.018 0.000 0.343 771 V C 0.507 176.605 176.094 0.006 0.000 1.429 771 V CA -0.244 62.068 62.300 0.019 0.000 1.149 771 V CB 0.408 32.296 31.823 0.108 0.000 1.106 771 V HN 0.147 nan 8.190 nan 0.000 0.526 772 S N 1.179 116.843 115.700 -0.060 0.000 3.533 772 S HA -0.185 4.296 4.470 0.018 0.000 0.347 772 S C 1.727 176.374 174.600 0.078 0.000 1.101 772 S CA 1.612 59.804 58.200 -0.012 0.000 1.009 772 S CB -1.663 61.529 63.200 -0.014 0.000 0.916 772 S HN 2.506 nan 8.310 nan 0.000 0.496 773 G N -0.172 108.687 108.800 0.099 0.000 2.184 773 G HA2 -0.349 3.622 3.960 0.018 0.000 0.264 773 G HA3 -0.349 3.622 3.960 0.018 0.000 0.264 773 G C 0.439 175.519 174.900 0.300 0.000 0.975 773 G CA 0.614 45.809 45.100 0.159 0.000 0.642 773 G HN 0.578 nan 8.290 nan 0.000 0.536 774 Q N -0.794 119.149 119.800 0.238 0.000 2.360 774 Q HA 0.439 4.790 4.340 0.018 0.000 0.202 774 Q C 1.283 177.549 176.000 0.443 0.000 0.915 774 Q CA 0.726 56.705 55.803 0.293 0.000 0.943 774 Q CB 0.313 29.133 28.738 0.136 0.000 1.064 774 Q HN 0.742 nan 8.270 nan 0.000 0.511 775 M N -0.114 119.687 119.600 0.335 0.000 2.664 775 M HA 0.416 4.907 4.480 0.018 0.000 0.279 775 M C -1.118 175.097 176.300 -0.142 0.000 1.275 775 M CA -0.716 54.708 55.300 0.207 0.000 0.829 775 M CB 2.270 34.957 32.600 0.146 0.000 1.727 775 M HN -0.171 nan 8.290 nan 0.000 0.459 776 L N 1.702 122.695 121.223 -0.384 0.000 2.259 776 L HA 0.316 4.667 4.340 0.018 0.000 0.288 776 L C -1.229 175.448 176.870 -0.322 0.000 1.051 776 L CA -0.433 54.052 54.840 -0.592 0.000 0.824 776 L CB 0.329 41.868 42.059 -0.867 0.000 1.206 776 L HN 0.576 nan 8.230 nan 0.000 0.429 777 Y N 3.681 123.756 120.300 -0.375 0.000 2.802 777 Y HA 0.190 4.751 4.550 0.018 0.000 0.330 777 Y C 0.735 176.490 175.900 -0.240 0.000 1.193 777 Y CA -0.370 57.607 58.100 -0.205 0.000 1.427 777 Y CB 0.021 38.392 38.460 -0.148 0.000 1.357 777 Y HN 0.471 nan 8.280 nan 0.000 0.501 778 F N 2.546 122.420 119.950 -0.128 0.000 2.134 778 F HA 0.010 4.547 4.527 0.018 0.000 0.299 778 F C 1.483 177.214 175.800 -0.116 0.000 1.097 778 F CA 1.399 59.342 58.000 -0.094 0.000 1.264 778 F CB -0.161 38.769 39.000 -0.116 0.000 1.001 778 F HN 0.446 nan 8.300 nan 0.000 0.479 779 A N -1.933 120.805 122.820 -0.137 0.000 2.586 779 A HA 0.493 4.824 4.320 0.018 0.000 0.290 779 A C -2.163 175.044 177.584 -0.629 0.000 1.086 779 A CA -0.958 50.936 52.037 -0.238 0.000 0.665 779 A CB 0.178 19.113 19.000 -0.109 0.000 1.279 779 A HN -0.186 nan 8.150 nan 0.000 0.423 780 P HA -0.068 nan 4.420 nan 0.000 0.220 780 P C 0.309 177.473 177.300 -0.227 0.000 1.148 780 P CA 1.787 64.623 63.100 -0.441 0.000 0.803 780 P CB 0.071 31.644 31.700 -0.212 0.000 0.782 781 D N -1.595 118.762 120.400 -0.072 0.000 2.388 781 D HA 0.113 4.763 4.640 0.018 0.000 0.221 781 D C 0.051 176.318 176.300 -0.056 0.000 1.133 781 D CA -0.174 53.849 54.000 0.038 0.000 0.831 781 D CB -0.258 40.667 40.800 0.209 0.000 0.962 781 D HN 0.066 nan 8.370 nan 0.000 0.502 782 L N 0.841 121.948 121.223 -0.193 0.000 2.490 782 L HA 0.401 4.752 4.340 0.018 0.000 0.261 782 L C -1.783 174.986 176.870 -0.168 0.000 1.232 782 L CA -0.413 54.277 54.840 -0.249 0.000 0.892 782 L CB 0.781 42.683 42.059 -0.262 0.000 1.085 782 L HN -0.059 nan 8.230 nan 0.000 0.491 783 I N 3.671 124.139 120.570 -0.169 0.000 2.378 783 I HA 0.445 4.626 4.170 0.018 0.000 0.291 783 I C -0.653 175.466 176.117 0.004 0.000 0.992 783 I CA -0.561 60.674 61.300 -0.110 0.000 1.154 783 I CB 1.622 39.514 38.000 -0.180 0.000 1.315 783 I HN 0.284 nan 8.210 nan 0.000 0.448 784 L N 6.406 127.681 121.223 0.086 0.000 2.329 784 L HA 0.503 4.854 4.340 0.018 0.000 0.279 784 L C -0.482 176.441 176.870 0.088 0.000 1.014 784 L CA -0.774 54.127 54.840 0.100 0.000 0.814 784 L CB 1.544 43.713 42.059 0.184 0.000 1.257 784 L HN 0.651 nan 8.230 nan 0.000 0.424 785 N N 0.464 119.248 118.700 0.140 0.000 2.741 785 N HA 0.274 5.025 4.740 0.018 0.000 0.310 785 N C 0.287 175.961 175.510 0.273 0.000 1.295 785 N CA -0.870 52.319 53.050 0.230 0.000 0.893 785 N CB 0.579 39.172 38.487 0.175 0.000 1.247 785 N HN 0.355 nan 8.380 nan 0.000 0.596 786 E N -0.327 120.067 120.200 0.322 0.000 2.118 786 E HA -0.200 4.160 4.350 0.018 0.000 0.195 786 E C 1.419 178.085 176.600 0.110 0.000 0.992 786 E CA 1.532 58.092 56.400 0.267 0.000 0.804 786 E CB -0.316 29.493 29.700 0.182 0.000 0.741 786 E HN 0.608 nan 8.360 nan 0.000 0.458 787 Q N -0.684 119.170 119.800 0.091 0.000 2.234 787 Q HA -0.129 4.222 4.340 0.018 0.000 0.206 787 Q C 2.181 178.222 176.000 0.069 0.000 0.980 787 Q CA 1.825 57.659 55.803 0.052 0.000 0.869 787 Q CB -0.142 28.625 28.738 0.049 0.000 0.912 787 Q HN 0.340 nan 8.270 nan 0.000 0.436 788 R N 0.194 120.761 120.500 0.113 0.000 2.334 788 R HA 0.249 4.600 4.340 0.018 0.000 0.216 788 R C 0.671 177.094 176.300 0.204 0.000 0.905 788 R CA 0.309 56.485 56.100 0.127 0.000 1.064 788 R CB -0.359 30.009 30.300 0.113 0.000 1.046 788 R HN 0.189 nan 8.270 nan 0.000 0.508 789 M N 1.266 120.997 119.600 0.219 0.000 2.986 789 M HA 0.289 4.780 4.480 0.018 0.000 0.241 789 M C 0.271 176.682 176.300 0.186 0.000 1.191 789 M CA -0.248 55.244 55.300 0.320 0.000 1.143 789 M CB 1.453 34.272 32.600 0.365 0.000 1.242 789 M HN 0.126 nan 8.290 nan 0.000 0.543 790 K N 0.020 120.526 120.400 0.177 0.000 1.991 790 K HA 0.026 4.357 4.320 0.018 0.000 0.207 790 K C 0.891 177.567 176.600 0.126 0.000 1.045 790 K CA 0.756 57.100 56.287 0.095 0.000 0.937 790 K CB 0.141 32.685 32.500 0.073 0.000 0.720 790 K HN 0.345 nan 8.250 nan 0.000 0.438 791 E N 1.544 121.862 120.200 0.197 0.000 2.415 791 E HA -0.040 4.321 4.350 0.018 0.000 0.263 791 E C 0.814 177.572 176.600 0.263 0.000 0.995 791 E CA 0.126 56.649 56.400 0.205 0.000 0.915 791 E CB 1.128 30.964 29.700 0.226 0.000 0.951 791 E HN 0.252 nan 8.360 nan 0.000 0.449 792 S N 2.564 118.389 115.700 0.207 0.000 2.359 792 S HA -0.258 4.223 4.470 0.018 0.000 0.224 792 S C 1.922 176.685 174.600 0.271 0.000 1.035 792 S CA 1.636 59.972 58.200 0.228 0.000 1.018 792 S CB -0.490 62.806 63.200 0.161 0.000 0.876 792 S HN 0.565 nan 8.310 nan 0.000 0.448 793 S N 1.678 117.543 115.700 0.276 0.000 2.370 793 S HA -0.122 4.359 4.470 0.018 0.000 0.226 793 S C 1.636 176.481 174.600 0.409 0.000 1.033 793 S CA 1.147 59.550 58.200 0.340 0.000 1.011 793 S CB -0.987 62.432 63.200 0.365 0.000 0.852 793 S HN 0.482 nan 8.310 nan 0.000 0.457 794 F N 1.344 121.455 119.950 0.269 0.000 2.259 794 F HA 0.093 4.628 4.527 0.013 0.000 0.298 794 F C 2.185 178.062 175.800 0.129 0.000 1.088 794 F CA 0.401 58.481 58.000 0.132 0.000 1.358 794 F CB -0.763 38.325 39.000 0.147 0.000 1.040 794 F HN 0.243 nan 8.300 nan 0.000 0.505 795 Y N 0.182 120.476 120.300 -0.009 0.000 2.163 795 Y HA -0.137 4.421 4.550 0.014 0.000 0.288 795 Y C 2.844 178.705 175.900 -0.066 0.000 1.136 795 Y CA 1.661 59.717 58.100 -0.073 0.000 1.147 795 Y CB -1.129 37.361 38.460 0.050 0.000 0.987 795 Y HN 0.137 nan 8.280 nan 0.000 0.509 796 S N -0.275 115.394 115.700 -0.052 0.000 2.368 796 S HA -0.192 4.289 4.470 0.018 0.000 0.225 796 S C 2.125 176.627 174.600 -0.165 0.000 1.030 796 S CA 1.412 59.537 58.200 -0.125 0.000 0.999 796 S CB -0.814 62.404 63.200 0.030 0.000 0.844 796 S HN 0.475 nan 8.310 nan 0.000 0.459 797 L N 1.419 122.541 121.223 -0.169 0.000 2.042 797 L HA -0.079 4.271 4.340 0.018 0.000 0.210 797 L C 2.492 179.188 176.870 -0.291 0.000 1.076 797 L CA 2.009 56.698 54.840 -0.252 0.000 0.749 797 L CB -1.066 40.714 42.059 -0.466 0.000 0.893 797 L HN 0.459 nan 8.230 nan 0.000 0.432 798 C N -0.862 118.195 119.300 -0.404 0.000 2.440 798 C HA -0.108 4.363 4.460 0.018 0.000 0.278 798 C C 2.721 177.659 174.990 -0.086 0.000 1.295 798 C CA 0.647 59.464 59.018 -0.335 0.000 1.738 798 C CB -1.036 26.452 27.740 -0.421 0.000 1.987 798 C HN 0.575 nan 8.230 nan 0.000 0.492 799 L N 0.228 121.363 121.223 -0.147 0.000 2.042 799 L HA -0.176 4.175 4.340 0.018 0.000 0.210 799 L C 2.706 179.558 176.870 -0.030 0.000 1.076 799 L CA 1.736 56.533 54.840 -0.072 0.000 0.749 799 L CB -1.143 40.738 42.059 -0.296 0.000 0.893 799 L HN 0.357 nan 8.230 nan 0.000 0.432 800 T N -0.266 114.235 114.554 -0.089 0.000 2.684 800 T HA -0.214 4.147 4.350 0.018 0.000 0.267 800 T C 1.919 176.575 174.700 -0.073 0.000 1.036 800 T CA 1.504 63.560 62.100 -0.075 0.000 1.148 800 T CB -0.178 68.639 68.868 -0.084 0.000 0.863 800 T HN 0.247 nan 8.240 nan 0.000 0.436 801 M N -0.569 118.967 119.600 -0.106 0.000 2.213 801 M HA -0.067 4.423 4.480 0.018 0.000 0.263 801 M C 2.124 178.343 176.300 -0.136 0.000 1.062 801 M CA 1.216 56.426 55.300 -0.149 0.000 1.105 801 M CB -0.287 32.186 32.600 -0.211 0.000 1.385 801 M HN 0.336 nan 8.290 nan 0.000 0.417 802 W N 1.801 122.976 121.300 -0.209 0.000 2.468 802 W HA -0.127 4.542 4.660 0.015 0.000 0.262 802 W C 1.958 178.354 176.519 -0.205 0.000 1.241 802 W CA 1.252 58.475 57.345 -0.203 0.000 1.232 802 W CB -0.500 28.852 29.460 -0.181 0.000 1.124 802 W HN 0.407 nan 8.180 nan 0.000 0.597 803 Q N -0.359 119.459 119.800 0.029 0.000 2.226 803 Q HA -0.196 4.155 4.340 0.018 0.000 0.204 803 Q C 2.082 177.994 176.000 -0.146 0.000 0.975 803 Q CA 1.513 57.285 55.803 -0.052 0.000 0.866 803 Q CB -0.309 28.390 28.738 -0.065 0.000 0.915 803 Q HN 0.321 nan 8.270 nan 0.000 0.440 804 I N 0.966 121.397 120.570 -0.232 0.000 2.193 804 I HA -0.170 4.011 4.170 0.018 0.000 0.240 804 I C -0.771 174.905 176.117 -0.735 0.000 1.084 804 I CA 0.768 61.773 61.300 -0.491 0.000 1.365 804 I CB -1.386 36.318 38.000 -0.492 0.000 1.064 804 I HN 0.116 nan 8.210 nan 0.000 0.410 805 P HA -0.162 nan 4.420 nan 0.000 0.218 805 P C 1.382 178.578 177.300 -0.174 0.000 1.149 805 P CA 1.455 64.353 63.100 -0.336 0.000 0.817 805 P CB -0.105 31.524 31.700 -0.119 0.000 0.785 806 Q N -0.272 119.471 119.800 -0.095 0.000 2.084 806 Q HA -0.163 4.188 4.340 0.018 0.000 0.202 806 Q C 2.170 178.117 176.000 -0.088 0.000 0.978 806 Q CA 1.077 56.844 55.803 -0.060 0.000 0.844 806 Q CB -0.392 28.315 28.738 -0.053 0.000 0.898 806 Q HN 0.292 nan 8.270 nan 0.000 0.426 807 E N 0.390 120.512 120.200 -0.130 0.000 2.106 807 E HA -0.105 4.256 4.350 0.018 0.000 0.192 807 E C 1.845 178.455 176.600 0.016 0.000 0.984 807 E CA 0.842 57.204 56.400 -0.062 0.000 0.806 807 E CB -0.202 29.464 29.700 -0.057 0.000 0.750 807 E HN 0.443 nan 8.360 nan 0.000 0.458 808 F N 0.633 120.402 119.950 -0.302 0.000 2.126 808 F HA -0.223 4.316 4.527 0.020 0.000 0.299 808 F C 2.481 177.858 175.800 -0.705 0.000 1.096 808 F CA 0.428 58.060 58.000 -0.613 0.000 1.255 808 F CB -0.147 38.244 39.000 -1.014 0.000 0.997 808 F HN -0.095 nan 8.300 nan 0.000 0.479 809 V N 0.414 120.163 119.914 -0.275 0.000 2.295 809 V HA -0.320 3.811 4.120 0.018 0.000 0.246 809 V C 2.286 178.376 176.094 -0.007 0.000 1.049 809 V CA 2.042 64.311 62.300 -0.052 0.000 1.024 809 V CB -0.627 31.217 31.823 0.035 0.000 0.648 809 V HN 0.271 nan 8.190 nan 0.000 0.447 810 K N -0.033 120.355 120.400 -0.020 0.000 2.057 810 K HA -0.110 4.221 4.320 0.018 0.000 0.207 810 K C 1.873 178.481 176.600 0.013 0.000 1.049 810 K CA 1.589 57.876 56.287 -0.000 0.000 0.931 810 K CB -0.130 32.367 32.500 -0.006 0.000 0.714 810 K HN 0.414 nan 8.250 nan 0.000 0.440 811 L N 1.027 122.259 121.223 0.014 0.000 2.592 811 L HA 0.089 4.440 4.340 0.018 0.000 0.227 811 L C 0.056 176.944 176.870 0.030 0.000 1.127 811 L CA 0.063 54.920 54.840 0.029 0.000 0.884 811 L CB 0.007 42.094 42.059 0.047 0.000 1.065 811 L HN 0.279 nan 8.230 nan 0.000 0.457 812 Q N 0.180 119.995 119.800 0.025 0.000 2.451 812 Q HA -0.174 4.177 4.340 0.018 0.000 0.305 812 Q C -0.167 175.886 176.000 0.088 0.000 1.345 812 Q CA -0.023 55.830 55.803 0.083 0.000 0.854 812 Q CB -1.784 27.004 28.738 0.084 0.000 1.162 812 Q HN 0.229 nan 8.270 nan 0.000 0.440 813 V N 1.625 121.532 119.914 -0.011 0.000 2.617 813 V HA 0.010 4.141 4.120 0.018 0.000 0.304 813 V C 1.171 177.380 176.094 0.191 0.000 1.040 813 V CA 0.936 63.234 62.300 -0.004 0.000 1.149 813 V CB 1.181 32.838 31.823 -0.277 0.000 0.914 813 V HN 0.526 nan 8.190 nan 0.000 0.487 814 S N 3.382 119.178 115.700 0.159 0.000 2.672 814 S HA 0.289 4.770 4.470 0.018 0.000 0.276 814 S C 0.766 175.500 174.600 0.224 0.000 1.207 814 S CA -0.300 58.027 58.200 0.212 0.000 1.002 814 S CB 1.487 64.755 63.200 0.114 0.000 0.998 814 S HN 0.680 nan 8.310 nan 0.000 0.542 815 Q N 0.653 120.605 119.800 0.254 0.000 2.135 815 Q HA -0.168 4.183 4.340 0.018 0.000 0.204 815 Q C 1.523 177.489 176.000 -0.057 0.000 0.981 815 Q CA 2.210 58.012 55.803 -0.001 0.000 0.856 815 Q CB -0.485 28.334 28.738 0.135 0.000 0.902 815 Q HN 0.855 nan 8.270 nan 0.000 0.425 816 E N 0.430 120.641 120.200 0.019 0.000 2.072 816 E HA -0.168 4.193 4.350 0.018 0.000 0.191 816 E C 1.900 178.501 176.600 0.003 0.000 0.985 816 E CA 1.546 57.954 56.400 0.013 0.000 0.801 816 E CB -0.092 29.627 29.700 0.032 0.000 0.750 816 E HN 0.517 nan 8.360 nan 0.000 0.452 817 E N -0.031 120.178 120.200 0.015 0.000 2.038 817 E HA -0.208 4.153 4.350 0.018 0.000 0.195 817 E C 1.875 178.462 176.600 -0.022 0.000 1.000 817 E CA 1.158 57.565 56.400 0.012 0.000 0.803 817 E CB -0.304 29.412 29.700 0.028 0.000 0.750 817 E HN 0.225 nan 8.360 nan 0.000 0.448 818 F N 1.601 121.393 119.950 -0.264 0.000 2.091 818 F HA -0.236 4.302 4.527 0.018 0.000 0.299 818 F C 1.880 177.548 175.800 -0.219 0.000 1.103 818 F CA 1.472 59.234 58.000 -0.398 0.000 1.228 818 F CB -0.232 38.106 39.000 -1.102 0.000 0.984 818 F HN -0.074 nan 8.300 nan 0.000 0.477 819 L N -0.829 120.166 121.223 -0.380 0.000 2.093 819 L HA -0.266 4.085 4.340 0.018 0.000 0.208 819 L C 2.594 179.345 176.870 -0.199 0.000 1.085 819 L CA 1.277 55.904 54.840 -0.354 0.000 0.755 819 L CB -0.938 41.059 42.059 -0.104 0.000 0.904 819 L HN 0.307 nan 8.230 nan 0.000 0.435 820 C N -0.681 118.567 119.300 -0.086 0.000 2.466 820 C HA -0.100 4.371 4.460 0.018 0.000 0.278 820 C C 2.833 177.789 174.990 -0.057 0.000 1.288 820 C CA 0.403 59.431 59.018 0.017 0.000 1.722 820 C CB -0.559 27.229 27.740 0.080 0.000 2.017 820 C HN 0.482 nan 8.230 nan 0.000 0.488 821 M N 0.782 120.325 119.600 -0.096 0.000 2.149 821 M HA -0.206 4.285 4.480 0.018 0.000 0.261 821 M C 2.277 178.415 176.300 -0.269 0.000 1.064 821 M CA 1.691 56.914 55.300 -0.127 0.000 1.102 821 M CB -0.498 32.124 32.600 0.038 0.000 1.369 821 M HN 0.359 nan 8.290 nan 0.000 0.408 822 K N 0.292 120.515 120.400 -0.295 0.000 2.097 822 K HA -0.121 4.210 4.320 0.018 0.000 0.206 822 K C 1.652 178.136 176.600 -0.193 0.000 1.049 822 K CA 1.196 57.271 56.287 -0.354 0.000 0.933 822 K CB 0.046 32.229 32.500 -0.529 0.000 0.717 822 K HN 0.150 nan 8.250 nan 0.000 0.442 823 V N 1.654 121.485 119.914 -0.139 0.000 2.343 823 V HA -0.244 3.887 4.120 0.018 0.000 0.247 823 V C 2.236 178.227 176.094 -0.172 0.000 1.051 823 V CA 1.508 63.696 62.300 -0.187 0.000 1.036 823 V CB -0.383 31.080 31.823 -0.600 0.000 0.654 823 V HN 0.321 nan 8.190 nan 0.000 0.451 824 L N -0.846 120.301 121.223 -0.126 0.000 2.083 824 L HA -0.191 4.160 4.340 0.018 0.000 0.209 824 L C 2.443 179.287 176.870 -0.043 0.000 1.083 824 L CA 1.395 56.221 54.840 -0.025 0.000 0.752 824 L CB -0.494 41.599 42.059 0.057 0.000 0.899 824 L HN 0.312 nan 8.230 nan 0.000 0.433 825 L N -0.419 120.704 121.223 -0.167 0.000 2.046 825 L HA -0.245 4.106 4.340 0.018 0.000 0.208 825 L C 2.565 179.406 176.870 -0.048 0.000 1.077 825 L CA 1.027 55.751 54.840 -0.194 0.000 0.747 825 L CB -0.242 41.576 42.059 -0.403 0.000 0.896 825 L HN 0.288 nan 8.230 nan 0.000 0.432 826 L N -0.209 121.011 121.223 -0.003 0.000 2.187 826 L HA -0.173 4.178 4.340 0.018 0.000 0.213 826 L C 1.576 178.552 176.870 0.176 0.000 1.100 826 L CA 1.753 56.646 54.840 0.088 0.000 0.765 826 L CB -0.191 41.906 42.059 0.062 0.000 0.904 826 L HN 0.174 nan 8.230 nan 0.000 0.437 827 L N -0.502 120.819 121.223 0.164 0.000 2.872 827 L HA 0.233 4.584 4.340 0.018 0.000 0.245 827 L C 0.969 178.044 176.870 0.343 0.000 1.211 827 L CA -0.137 54.905 54.840 0.338 0.000 1.013 827 L CB -0.397 41.745 42.059 0.138 0.000 1.326 827 L HN 0.141 nan 8.230 nan 0.000 0.525 828 N N -0.225 118.614 118.700 0.232 0.000 2.236 828 N HA 0.069 4.820 4.740 0.018 0.000 0.196 828 N C -0.285 175.397 175.510 0.286 0.000 1.114 828 N CA 0.350 53.526 53.050 0.209 0.000 0.859 828 N CB 0.668 39.199 38.487 0.074 0.000 0.982 828 N HN 0.053 nan 8.380 nan 0.000 0.493 829 T N 0.507 115.231 114.554 0.283 0.000 2.952 829 T HA 0.576 4.937 4.350 0.018 0.000 0.305 829 T C -0.442 174.418 174.700 0.266 0.000 1.064 829 T CA -0.662 61.581 62.100 0.237 0.000 1.008 829 T CB 1.820 70.809 68.868 0.202 0.000 1.078 829 T HN 0.107 nan 8.240 nan 0.000 0.459 830 I N -0.481 120.185 120.570 0.160 0.000 3.174 830 I HA 0.794 4.975 4.170 0.018 0.000 0.313 830 I C -3.202 173.033 176.117 0.196 0.000 1.155 830 I CA -3.488 57.871 61.300 0.099 0.000 0.977 830 I CB 2.239 40.110 38.000 -0.215 0.000 1.248 830 I HN 0.291 nan 8.210 nan 0.000 0.453 831 P HA 0.250 nan 4.420 nan 0.000 0.272 831 P C 0.677 178.001 177.300 0.040 0.000 1.230 831 P CA -0.305 62.887 63.100 0.153 0.000 0.788 831 P CB 0.745 32.495 31.700 0.082 0.000 0.949 832 L N 1.283 122.521 121.223 0.025 0.000 2.127 832 L HA -0.186 4.165 4.340 0.018 0.000 0.211 832 L C 1.995 178.859 176.870 -0.009 0.000 1.089 832 L CA 1.544 56.381 54.840 -0.004 0.000 0.757 832 L CB -0.636 41.418 42.059 -0.008 0.000 0.899 832 L HN 0.541 nan 8.230 nan 0.000 0.434 833 E N 0.538 120.733 120.200 -0.007 0.000 2.465 833 E HA 0.151 4.512 4.350 0.018 0.000 0.191 833 E C 0.869 177.453 176.600 -0.027 0.000 1.053 833 E CA 0.711 57.101 56.400 -0.016 0.000 0.869 833 E CB 0.022 29.713 29.700 -0.015 0.000 0.977 833 E HN 0.320 nan 8.360 nan 0.000 0.483 834 G N 0.762 109.539 108.800 -0.039 0.000 2.796 834 G HA2 -0.213 3.758 3.960 0.018 0.000 0.571 834 G HA3 -0.213 3.758 3.960 0.018 0.000 0.571 834 G C -0.696 174.145 174.900 -0.100 0.000 1.370 834 G CA -0.232 44.825 45.100 -0.072 0.000 0.856 834 G HN 0.199 nan 8.290 nan 0.000 0.538 835 L N 0.358 121.495 121.223 -0.143 0.000 2.387 835 L HA 0.729 5.080 4.340 0.018 0.000 0.266 835 L C 2.426 179.256 176.870 -0.066 0.000 1.059 835 L CA -0.277 54.476 54.840 -0.145 0.000 0.801 835 L CB 0.944 42.858 42.059 -0.242 0.000 1.223 835 L HN 1.146 nan 8.230 nan 0.000 0.456 836 R N 0.341 120.813 120.500 -0.047 0.000 2.081 836 R HA -0.059 4.291 4.340 0.018 0.000 0.235 836 R C 1.392 177.738 176.300 0.078 0.000 1.131 836 R CA 1.928 58.023 56.100 -0.008 0.000 0.960 836 R CB -1.226 29.041 30.300 -0.054 0.000 0.856 836 R HN 0.613 nan 8.270 nan 0.000 0.436 837 S N 0.745 116.508 115.700 0.103 0.000 2.849 837 S HA 0.090 4.571 4.470 0.018 0.000 0.244 837 S C 1.177 175.834 174.600 0.095 0.000 1.297 837 S CA 0.001 58.264 58.200 0.105 0.000 1.241 837 S CB 0.639 63.865 63.200 0.043 0.000 0.958 837 S HN 0.610 nan 8.310 nan 0.000 0.489 838 Q N 1.786 121.630 119.800 0.073 0.000 2.096 838 Q HA -0.126 4.225 4.340 0.018 0.000 0.204 838 Q C 1.892 177.997 176.000 0.175 0.000 0.982 838 Q CA 2.182 58.052 55.803 0.113 0.000 0.850 838 Q CB -0.755 28.018 28.738 0.058 0.000 0.901 838 Q HN 0.470 nan 8.270 nan 0.000 0.422 839 T N -0.136 114.481 114.554 0.105 0.000 2.652 839 T HA -0.257 4.103 4.350 0.018 0.000 0.267 839 T C 2.059 176.807 174.700 0.081 0.000 1.039 839 T CA 2.288 64.438 62.100 0.083 0.000 1.153 839 T CB -0.837 68.060 68.868 0.048 0.000 0.863 839 T HN 0.622 nan 8.240 nan 0.000 0.428 840 Q N 0.628 120.471 119.800 0.072 0.000 2.135 840 Q HA -0.102 4.248 4.340 0.018 0.000 0.204 840 Q C 1.963 178.015 176.000 0.087 0.000 0.981 840 Q CA 2.063 57.895 55.803 0.049 0.000 0.856 840 Q CB -1.493 27.253 28.738 0.012 0.000 0.902 840 Q HN 0.740 nan 8.270 nan 0.000 0.425 841 F N 1.220 121.170 119.950 -0.000 0.000 2.069 841 F HA -0.159 4.379 4.527 0.018 0.000 0.298 841 F C 2.222 178.047 175.800 0.042 0.000 1.113 841 F CA 2.293 60.306 58.000 0.022 0.000 1.214 841 F CB 0.005 39.014 39.000 0.015 0.000 0.978 841 F HN 0.422 nan 8.300 nan 0.000 0.474 842 E N 0.064 120.282 120.200 0.029 0.000 2.085 842 E HA -0.242 4.119 4.350 0.018 0.000 0.194 842 E C 2.096 178.629 176.600 -0.112 0.000 0.994 842 E CA 1.664 58.009 56.400 -0.091 0.000 0.801 842 E CB -0.257 29.481 29.700 0.063 0.000 0.743 842 E HN 0.615 nan 8.360 nan 0.000 0.453 843 E N 0.487 120.657 120.200 -0.051 0.000 2.077 843 E HA -0.213 4.148 4.350 0.018 0.000 0.193 843 E C 2.080 178.646 176.600 -0.056 0.000 0.989 843 E CA 1.026 57.401 56.400 -0.042 0.000 0.800 843 E CB -0.125 29.563 29.700 -0.021 0.000 0.746 843 E HN 0.242 nan 8.360 nan 0.000 0.452 844 M N 0.749 120.313 119.600 -0.059 0.000 2.080 844 M HA -0.235 4.256 4.480 0.018 0.000 0.260 844 M C 2.467 178.791 176.300 0.041 0.000 1.068 844 M CA 1.555 56.862 55.300 0.012 0.000 1.109 844 M CB -0.005 32.618 32.600 0.039 0.000 1.342 844 M HN -0.087 nan 8.290 nan 0.000 0.405 845 R N -0.588 119.802 120.500 -0.183 0.000 2.081 845 R HA -0.124 4.227 4.340 0.018 0.000 0.235 845 R C 1.999 178.301 176.300 0.003 0.000 1.131 845 R CA 2.051 58.062 56.100 -0.147 0.000 0.960 845 R CB -0.230 29.818 30.300 -0.419 0.000 0.856 845 R HN 0.372 nan 8.270 nan 0.000 0.436 846 S N 0.042 115.722 115.700 -0.032 0.000 2.382 846 S HA -0.097 4.384 4.470 0.018 0.000 0.228 846 S C 1.911 176.511 174.600 0.000 0.000 1.027 846 S CA 1.495 59.699 58.200 0.006 0.000 0.991 846 S CB -0.050 63.140 63.200 -0.016 0.000 0.823 846 S HN 0.364 nan 8.310 nan 0.000 0.469 847 S N 0.225 115.896 115.700 -0.047 0.000 2.368 847 S HA -0.029 4.451 4.470 0.018 0.000 0.224 847 S C 1.544 176.016 174.600 -0.213 0.000 1.029 847 S CA 1.013 59.116 58.200 -0.161 0.000 0.988 847 S CB -0.366 62.669 63.200 -0.276 0.000 0.838 847 S HN 0.567 nan 8.310 nan 0.000 0.462 848 Y N 1.232 121.526 120.300 -0.010 0.000 2.373 848 Y HA 0.139 4.700 4.550 0.019 0.000 0.293 848 Y C 1.952 177.881 175.900 0.048 0.000 1.129 848 Y CA 0.289 58.394 58.100 0.008 0.000 1.226 848 Y CB -0.376 38.080 38.460 -0.006 0.000 1.000 848 Y HN 0.217 nan 8.280 nan 0.000 0.549 849 I N -0.512 120.178 120.570 0.199 0.000 2.286 849 I HA -0.275 3.906 4.170 0.018 0.000 0.245 849 I C 2.291 178.499 176.117 0.152 0.000 1.104 849 I CA 1.177 62.618 61.300 0.235 0.000 1.397 849 I CB -0.286 37.890 38.000 0.293 0.000 1.072 849 I HN 0.102 nan 8.210 nan 0.000 0.417 850 R N 0.331 120.864 120.500 0.055 0.000 2.096 850 R HA -0.217 4.134 4.340 0.018 0.000 0.235 850 R C 2.159 178.458 176.300 -0.002 0.000 1.127 850 R CA 1.407 57.504 56.100 -0.005 0.000 0.968 850 R CB -0.212 30.061 30.300 -0.045 0.000 0.861 850 R HN 0.242 nan 8.270 nan 0.000 0.440 851 E N 0.742 120.939 120.200 -0.005 0.000 2.158 851 E HA -0.119 4.242 4.350 0.018 0.000 0.191 851 E C 1.694 178.328 176.600 0.057 0.000 0.982 851 E CA 0.450 56.848 56.400 -0.003 0.000 0.823 851 E CB -0.077 29.594 29.700 -0.050 0.000 0.766 851 E HN 0.083 nan 8.360 nan 0.000 0.468 852 L N 0.486 121.773 121.223 0.106 0.000 2.042 852 L HA -0.096 4.255 4.340 0.018 0.000 0.210 852 L C 1.953 178.906 176.870 0.138 0.000 1.076 852 L CA 1.646 56.558 54.840 0.121 0.000 0.749 852 L CB -0.426 41.720 42.059 0.145 0.000 0.893 852 L HN 0.243 nan 8.230 nan 0.000 0.432 853 I N -0.696 119.955 120.570 0.135 0.000 2.286 853 I HA -0.315 3.866 4.170 0.018 0.000 0.248 853 I C 2.355 178.494 176.117 0.037 0.000 1.115 853 I CA 1.289 62.631 61.300 0.070 0.000 1.392 853 I CB -0.369 37.599 38.000 -0.054 0.000 1.065 853 I HN 0.284 nan 8.210 nan 0.000 0.418 854 K N 0.910 121.324 120.400 0.024 0.000 2.097 854 K HA -0.102 4.229 4.320 0.018 0.000 0.205 854 K C 2.293 178.910 176.600 0.029 0.000 1.050 854 K CA 1.403 57.698 56.287 0.014 0.000 0.938 854 K CB -0.248 32.253 32.500 0.001 0.000 0.718 854 K HN 0.290 nan 8.250 nan 0.000 0.442 855 A N 1.473 124.318 122.820 0.042 0.000 1.902 855 A HA -0.140 4.191 4.320 0.018 0.000 0.217 855 A C 2.117 179.731 177.584 0.050 0.000 1.181 855 A CA 1.260 53.323 52.037 0.044 0.000 0.623 855 A CB -0.526 18.502 19.000 0.047 0.000 0.818 855 A HN 0.171 nan 8.150 nan 0.000 0.443 856 I N -0.435 120.174 120.570 0.065 0.000 2.252 856 I HA -0.163 4.017 4.170 0.018 0.000 0.245 856 I C 2.582 178.731 176.117 0.054 0.000 1.102 856 I CA 1.051 62.395 61.300 0.073 0.000 1.385 856 I CB -0.416 37.651 38.000 0.112 0.000 1.064 856 I HN 0.401 nan 8.210 nan 0.000 0.414 857 G N 0.662 109.487 108.800 0.042 0.000 2.498 857 G HA2 -0.155 3.816 3.960 0.018 0.000 0.219 857 G HA3 -0.155 3.816 3.960 0.018 0.000 0.219 857 G C 1.638 176.552 174.900 0.023 0.000 1.119 857 G CA 0.248 45.364 45.100 0.027 0.000 0.766 857 G HN 0.293 nan 8.290 nan 0.000 0.552 858 L N -0.985 120.254 121.223 0.027 0.000 2.141 858 L HA 0.022 4.373 4.340 0.018 0.000 0.209 858 L C 2.958 179.843 176.870 0.025 0.000 1.094 858 L CA 1.079 55.933 54.840 0.024 0.000 0.763 858 L CB -0.145 41.929 42.059 0.026 0.000 0.908 858 L HN 0.181 nan 8.230 nan 0.000 0.437 859 R N -2.245 118.273 120.500 0.030 0.000 2.310 859 R HA 0.144 4.495 4.340 0.018 0.000 0.199 859 R C 0.693 177.011 176.300 0.029 0.000 0.891 859 R CA -0.185 55.933 56.100 0.029 0.000 1.060 859 R CB 0.518 30.839 30.300 0.035 0.000 1.188 859 R HN 0.174 nan 8.270 nan 0.000 0.607 863 V N 1.090 121.010 119.914 0.009 0.000 2.649 863 V HA -0.032 4.099 4.120 0.018 0.000 0.248 863 V C 2.628 178.730 176.094 0.014 0.000 1.054 863 V CA 1.758 64.062 62.300 0.006 0.000 1.073 863 V CB 0.262 32.085 31.823 -0.000 0.000 0.699 863 V HN 0.576 nan 8.190 nan 0.000 0.463 864 V N 0.603 120.526 119.914 0.015 0.000 2.346 864 V HA -0.150 3.981 4.120 0.018 0.000 0.244 864 V C 2.655 178.768 176.094 0.032 0.000 1.037 864 V CA 1.965 64.277 62.300 0.020 0.000 1.029 864 V CB -0.649 31.181 31.823 0.012 0.000 0.663 864 V HN 0.719 nan 8.190 nan 0.000 0.454 865 S N 1.485 117.203 115.700 0.031 0.000 2.368 865 S HA -0.222 4.259 4.470 0.018 0.000 0.225 865 S C 2.182 176.818 174.600 0.061 0.000 1.030 865 S CA 1.703 59.927 58.200 0.040 0.000 0.999 865 S CB -0.838 62.381 63.200 0.032 0.000 0.844 865 S HN 0.709 nan 8.310 nan 0.000 0.459 866 S N 1.473 117.206 115.700 0.055 0.000 2.402 866 S HA -0.051 4.430 4.470 0.018 0.000 0.229 866 S C 2.015 176.680 174.600 0.108 0.000 1.021 866 S CA 1.256 59.499 58.200 0.071 0.000 0.974 866 S CB -0.983 62.243 63.200 0.044 0.000 0.800 866 S HN 0.449 nan 8.310 nan 0.000 0.484 867 S N 1.689 117.442 115.700 0.088 0.000 2.355 867 S HA -0.078 4.403 4.470 0.018 0.000 0.222 867 S C 2.176 176.900 174.600 0.206 0.000 1.031 867 S CA 1.355 59.632 58.200 0.128 0.000 0.993 867 S CB -0.426 62.820 63.200 0.076 0.000 0.859 867 S HN 0.693 nan 8.310 nan 0.000 0.453 868 Q N 0.174 120.058 119.800 0.139 0.000 2.167 868 Q HA -0.073 4.278 4.340 0.018 0.000 0.202 868 Q C 2.322 178.437 176.000 0.191 0.000 0.970 868 Q CA 1.063 56.949 55.803 0.137 0.000 0.855 868 Q CB -0.131 28.645 28.738 0.063 0.000 0.911 868 Q HN 0.369 nan 8.270 nan 0.000 0.438 869 R N 0.026 120.625 120.500 0.166 0.000 2.090 869 R HA -0.119 4.232 4.340 0.018 0.000 0.228 869 R C 1.961 178.362 176.300 0.168 0.000 1.110 869 R CA 0.807 56.993 56.100 0.144 0.000 0.973 869 R CB -0.192 30.177 30.300 0.114 0.000 0.869 869 R HN 0.199 nan 8.270 nan 0.000 0.440 870 F N 0.229 120.219 119.950 0.067 0.000 2.126 870 F HA -0.273 4.265 4.527 0.019 0.000 0.299 870 F C 1.918 177.756 175.800 0.064 0.000 1.096 870 F CA 1.807 59.831 58.000 0.040 0.000 1.255 870 F CB -0.509 38.517 39.000 0.044 0.000 0.997 870 F HN 0.097 nan 8.300 nan 0.000 0.479 871 Y N 1.112 121.499 120.300 0.145 0.000 2.128 871 Y HA -0.288 4.272 4.550 0.018 0.000 0.284 871 Y C 2.523 178.376 175.900 -0.077 0.000 1.154 871 Y CA 2.288 60.417 58.100 0.049 0.000 1.149 871 Y CB -0.688 37.796 38.460 0.039 0.000 0.976 871 Y HN 0.197 nan 8.280 nan 0.000 0.505 872 Q N -0.138 119.722 119.800 0.099 0.000 2.084 872 Q HA -0.187 4.164 4.340 0.018 0.000 0.202 872 Q C 2.289 178.221 176.000 -0.113 0.000 0.978 872 Q CA 2.025 57.842 55.803 0.023 0.000 0.844 872 Q CB -0.229 28.563 28.738 0.089 0.000 0.898 872 Q HN 0.530 nan 8.270 nan 0.000 0.426 873 L N 0.148 121.285 121.223 -0.144 0.000 2.109 873 L HA -0.118 4.233 4.340 0.018 0.000 0.207 873 L C 2.639 179.310 176.870 -0.332 0.000 1.086 873 L CA 1.478 56.215 54.840 -0.173 0.000 0.760 873 L CB -0.791 41.181 42.059 -0.144 0.000 0.910 873 L HN 0.376 nan 8.230 nan 0.000 0.437 874 T N -3.124 111.084 114.554 -0.576 0.000 3.023 874 T HA -0.135 4.226 4.350 0.018 0.000 0.266 874 T C 1.812 176.343 174.700 -0.281 0.000 1.093 874 T CA 0.767 62.417 62.100 -0.750 0.000 1.129 874 T CB -0.022 68.038 68.868 -1.346 0.000 0.899 874 T HN 0.001 nan 8.240 nan 0.000 0.491 875 K N 1.152 121.401 120.400 -0.251 0.000 2.167 875 K HA 0.268 4.599 4.320 0.018 0.000 0.203 875 K C 2.090 178.638 176.600 -0.088 0.000 1.052 875 K CA 0.605 56.782 56.287 -0.184 0.000 0.956 875 K CB -0.845 31.360 32.500 -0.492 0.000 0.735 875 K HN 0.427 nan 8.250 nan 0.000 0.451 876 L N 0.324 121.492 121.223 -0.093 0.000 2.012 876 L HA -0.186 4.165 4.340 0.018 0.000 0.210 876 L C 1.947 178.796 176.870 -0.035 0.000 1.073 876 L CA 1.423 56.249 54.840 -0.023 0.000 0.748 876 L CB -0.232 41.857 42.059 0.050 0.000 0.891 876 L HN 0.219 nan 8.230 nan 0.000 0.431 877 L N -0.444 120.729 121.223 -0.083 0.000 2.012 877 L HA -0.269 4.082 4.340 0.018 0.000 0.210 877 L C 2.277 179.097 176.870 -0.083 0.000 1.073 877 L CA 1.499 56.265 54.840 -0.123 0.000 0.748 877 L CB -0.849 41.131 42.059 -0.132 0.000 0.891 877 L HN 0.315 nan 8.230 nan 0.000 0.431 878 D N 0.009 120.436 120.400 0.046 0.000 2.123 878 D HA -0.176 4.475 4.640 0.018 0.000 0.196 878 D C 1.928 178.283 176.300 0.091 0.000 0.992 878 D CA 1.072 55.154 54.000 0.138 0.000 0.833 878 D CB -0.338 40.573 40.800 0.185 0.000 0.954 878 D HN 0.240 nan 8.370 nan 0.000 0.455 879 N N 0.157 118.874 118.700 0.028 0.000 2.381 879 N HA -0.047 4.704 4.740 0.018 0.000 0.182 879 N C 1.856 177.354 175.510 -0.020 0.000 1.025 879 N CA 0.172 53.231 53.050 0.015 0.000 0.888 879 N CB -0.154 38.332 38.487 -0.002 0.000 0.965 879 N HN 0.295 nan 8.380 nan 0.000 0.438 880 L N -0.222 120.950 121.223 -0.085 0.000 2.201 880 L HA -0.141 4.210 4.340 0.018 0.000 0.212 880 L C 1.801 178.591 176.870 -0.133 0.000 1.105 880 L CA 0.949 55.708 54.840 -0.137 0.000 0.775 880 L CB -0.524 41.407 42.059 -0.212 0.000 0.913 880 L HN 0.269 nan 8.230 nan 0.000 0.440 881 H N -0.236 118.799 119.070 -0.059 0.000 2.352 881 H HA -0.179 4.388 4.556 0.018 0.000 0.299 881 H C 1.937 177.225 175.328 -0.066 0.000 1.097 881 H CA 1.701 57.711 56.048 -0.063 0.000 1.311 881 H CB 0.135 29.874 29.762 -0.037 0.000 1.377 881 H HN 0.347 nan 8.280 nan 0.000 0.504 882 D N 0.322 120.772 120.400 0.083 0.000 2.149 882 D HA -0.121 4.530 4.640 0.018 0.000 0.201 882 D C 2.222 178.513 176.300 -0.014 0.000 0.972 882 D CA 0.583 54.600 54.000 0.028 0.000 0.835 882 D CB -0.081 40.734 40.800 0.025 0.000 0.966 882 D HN 0.302 nan 8.370 nan 0.000 0.476 883 L N 1.110 122.311 121.223 -0.038 0.000 2.017 883 L HA -0.169 4.182 4.340 0.018 0.000 0.208 883 L C 2.354 179.157 176.870 -0.112 0.000 1.073 883 L CA 1.013 55.812 54.840 -0.067 0.000 0.745 883 L CB -0.058 41.955 42.059 -0.076 0.000 0.894 883 L HN -0.156 nan 8.230 nan 0.000 0.432 884 V N -0.051 119.761 119.914 -0.169 0.000 2.626 884 V HA -0.280 3.851 4.120 0.018 0.000 0.252 884 V C 2.513 178.385 176.094 -0.370 0.000 1.067 884 V CA 1.825 63.927 62.300 -0.330 0.000 1.081 884 V CB -0.628 30.935 31.823 -0.433 0.000 0.686 884 V HN 0.470 nan 8.190 nan 0.000 0.468 885 K N 0.269 120.573 120.400 -0.161 0.000 2.074 885 K HA -0.297 4.034 4.320 0.018 0.000 0.209 885 K C 2.421 179.027 176.600 0.010 0.000 1.048 885 K CA 2.202 58.474 56.287 -0.026 0.000 0.926 885 K CB -0.200 32.313 32.500 0.022 0.000 0.713 885 K HN 0.578 nan 8.250 nan 0.000 0.444 886 Q N 0.431 120.224 119.800 -0.010 0.000 2.084 886 Q HA -0.123 4.228 4.340 0.018 0.000 0.202 886 Q C 2.070 178.113 176.000 0.071 0.000 0.978 886 Q CA 1.688 57.513 55.803 0.037 0.000 0.844 886 Q CB -0.600 28.146 28.738 0.013 0.000 0.898 886 Q HN 0.254 nan 8.270 nan 0.000 0.426 887 L N -0.141 121.071 121.223 -0.018 0.000 2.093 887 L HA -0.033 4.318 4.340 0.018 0.000 0.208 887 L C 2.312 179.255 176.870 0.123 0.000 1.085 887 L CA 1.983 56.829 54.840 0.010 0.000 0.755 887 L CB -0.891 41.095 42.059 -0.121 0.000 0.904 887 L HN 0.654 nan 8.230 nan 0.000 0.435 888 H N -1.795 117.284 119.070 0.016 0.000 2.353 888 H HA -0.188 4.378 4.556 0.017 0.000 0.300 888 H C 2.080 177.463 175.328 0.091 0.000 1.090 888 H CA 1.073 57.132 56.048 0.019 0.000 1.327 888 H CB 0.141 29.883 29.762 -0.034 0.000 1.383 888 H HN 0.153 nan 8.280 nan 0.000 0.508 889 L N 0.151 121.510 121.223 0.227 0.000 2.056 889 L HA -0.191 4.160 4.340 0.018 0.000 0.207 889 L C 2.142 179.134 176.870 0.204 0.000 1.078 889 L CA 1.497 56.441 54.840 0.173 0.000 0.749 889 L CB -0.792 41.349 42.059 0.136 0.000 0.901 889 L HN 0.201 nan 8.230 nan 0.000 0.433 890 Y N -0.668 119.709 120.300 0.129 0.000 2.145 890 Y HA -0.321 4.241 4.550 0.020 0.000 0.286 890 Y C 2.858 178.879 175.900 0.201 0.000 1.145 890 Y CA 1.969 60.161 58.100 0.154 0.000 1.148 890 Y CB -0.827 37.725 38.460 0.153 0.000 0.981 890 Y HN 0.461 nan 8.280 nan 0.000 0.507 891 C N -0.332 119.252 119.300 0.473 0.000 2.432 891 C HA -0.155 4.315 4.460 0.018 0.000 0.277 891 C C 2.698 177.869 174.990 0.302 0.000 1.249 891 C CA 1.250 60.542 59.018 0.457 0.000 1.725 891 C CB -1.667 26.340 27.740 0.445 0.000 2.028 891 C HN 0.671 nan 8.230 nan 0.000 0.477 892 L N 1.918 123.264 121.223 0.205 0.000 2.131 892 L HA -0.031 4.320 4.340 0.018 0.000 0.210 892 L C 2.183 179.134 176.870 0.135 0.000 1.092 892 L CA 1.937 56.862 54.840 0.142 0.000 0.759 892 L CB -1.102 41.013 42.059 0.094 0.000 0.903 892 L HN 0.379 nan 8.230 nan 0.000 0.435 893 N N -0.977 117.776 118.700 0.087 0.000 2.084 893 N HA -0.143 4.608 4.740 0.018 0.000 0.190 893 N C 1.700 177.227 175.510 0.028 0.000 1.030 893 N CA 1.925 54.987 53.050 0.021 0.000 0.849 893 N CB -0.469 37.983 38.487 -0.058 0.000 1.012 893 N HN 0.370 nan 8.380 nan 0.000 0.423 894 T N 0.669 115.267 114.554 0.074 0.000 2.788 894 T HA -0.093 4.268 4.350 0.018 0.000 0.268 894 T C 1.637 176.483 174.700 0.243 0.000 1.044 894 T CA 0.609 62.816 62.100 0.179 0.000 1.139 894 T CB -0.336 68.742 68.868 0.350 0.000 0.867 894 T HN 0.181 nan 8.240 nan 0.000 0.454 895 F N 1.649 121.526 119.950 -0.121 0.000 2.084 895 F HA 0.039 4.576 4.527 0.017 0.000 0.296 895 F C 1.968 177.627 175.800 -0.235 0.000 1.111 895 F CA 0.769 58.421 58.000 -0.581 0.000 1.224 895 F CB -0.517 38.076 39.000 -0.679 0.000 0.991 895 F HN 0.050 nan 8.300 nan 0.000 0.471 896 I N 0.156 120.658 120.570 -0.113 0.000 2.264 896 I HA -0.332 3.849 4.170 0.018 0.000 0.248 896 I C 1.671 177.700 176.117 -0.148 0.000 1.111 896 I CA 1.633 62.840 61.300 -0.154 0.000 1.382 896 I CB -0.480 37.505 38.000 -0.025 0.000 1.060 896 I HN 0.300 nan 8.210 nan 0.000 0.418 897 Q N -0.203 119.551 119.800 -0.077 0.000 2.246 897 Q HA 0.018 4.369 4.340 0.018 0.000 0.202 897 Q C 2.026 178.012 176.000 -0.022 0.000 0.883 897 Q CA 0.562 56.339 55.803 -0.044 0.000 0.952 897 Q CB 0.229 28.956 28.738 -0.019 0.000 1.078 897 Q HN 0.546 nan 8.270 nan 0.000 0.493 898 S N 0.835 116.512 115.700 -0.038 0.000 2.370 898 S HA -0.200 4.281 4.470 0.018 0.000 0.226 898 S C 1.860 176.474 174.600 0.023 0.000 1.033 898 S CA 0.665 58.907 58.200 0.070 0.000 1.011 898 S CB -0.065 63.222 63.200 0.144 0.000 0.852 898 S HN 0.266 nan 8.310 nan 0.000 0.457 899 R N 2.170 122.649 120.500 -0.035 0.000 2.081 899 R HA 0.213 4.564 4.340 0.018 0.000 0.235 899 R C 2.723 179.015 176.300 -0.014 0.000 1.131 899 R CA 1.451 57.536 56.100 -0.025 0.000 0.960 899 R CB -1.837 28.436 30.300 -0.044 0.000 0.856 899 R HN 0.621 nan 8.270 nan 0.000 0.436 900 A N 0.883 123.692 122.820 -0.018 0.000 1.930 900 A HA -0.031 4.300 4.320 0.018 0.000 0.217 900 A C 2.195 179.777 177.584 -0.003 0.000 1.175 900 A CA 0.936 52.966 52.037 -0.012 0.000 0.627 900 A CB -0.408 18.582 19.000 -0.016 0.000 0.815 900 A HN 0.207 nan 8.150 nan 0.000 0.443 901 L N -0.447 120.780 121.223 0.007 0.000 2.599 901 L HA 0.026 4.377 4.340 0.018 0.000 0.230 901 L C 0.666 177.541 176.870 0.009 0.000 1.141 901 L CA 0.440 55.288 54.840 0.013 0.000 0.877 901 L CB -0.156 41.922 42.059 0.030 0.000 1.009 901 L HN 0.328 nan 8.230 nan 0.000 0.447 902 S N -0.533 115.172 115.700 0.008 0.000 3.641 902 S HA -0.123 4.358 4.470 0.018 0.000 0.346 902 S C 0.083 174.683 174.600 -0.000 0.000 1.074 902 S CA 0.203 58.404 58.200 0.002 0.000 1.026 902 S CB -1.618 61.578 63.200 -0.008 0.000 0.908 902 S HN 0.167 nan 8.310 nan 0.000 0.479 903 V N 1.233 121.162 119.914 0.024 0.000 2.435 903 V HA 0.470 4.601 4.120 0.018 0.000 0.290 903 V C 0.365 176.477 176.094 0.031 0.000 1.030 903 V CA -0.602 61.697 62.300 -0.002 0.000 0.881 903 V CB 1.872 33.711 31.823 0.027 0.000 0.983 903 V HN 0.466 nan 8.190 nan 0.000 0.445 904 E N 3.430 123.599 120.200 -0.053 0.000 2.191 904 E HA 0.518 4.878 4.350 0.018 0.000 0.278 904 E C -1.765 174.779 176.600 -0.094 0.000 0.972 904 E CA -0.529 55.875 56.400 0.006 0.000 0.804 904 E CB 1.126 30.823 29.700 -0.005 0.000 1.110 904 E HN 0.497 nan 8.360 nan 0.000 0.394 905 F N 4.861 124.863 119.950 0.088 0.000 2.427 905 F HA 0.375 4.911 4.527 0.015 0.000 0.348 905 F C -1.986 173.874 175.800 0.100 0.000 1.125 905 F CA -2.074 56.008 58.000 0.135 0.000 0.989 905 F CB 1.531 40.709 39.000 0.296 0.000 1.165 905 F HN 0.391 nan 8.300 nan 0.000 0.442 906 P HA 0.107 nan 4.420 nan 0.000 0.273 906 P C 0.616 177.988 177.300 0.120 0.000 1.250 906 P CA -0.205 62.962 63.100 0.113 0.000 0.793 906 P CB 0.888 32.620 31.700 0.053 0.000 1.011 907 E N 0.183 120.427 120.200 0.074 0.000 2.077 907 E HA -0.133 4.228 4.350 0.018 0.000 0.193 907 E C 1.787 178.399 176.600 0.020 0.000 0.989 907 E CA 1.621 58.056 56.400 0.058 0.000 0.800 907 E CB -0.429 29.296 29.700 0.041 0.000 0.746 907 E HN 0.499 nan 8.360 nan 0.000 0.452 908 M N -0.084 119.512 119.600 -0.007 0.000 2.156 908 M HA -0.057 4.434 4.480 0.018 0.000 0.264 908 M C 2.531 178.755 176.300 -0.127 0.000 1.067 908 M CA 1.177 56.444 55.300 -0.055 0.000 1.131 908 M CB -0.296 32.273 32.600 -0.051 0.000 1.368 908 M HN 0.059 nan 8.290 nan 0.000 0.416 909 M N 0.060 119.587 119.600 -0.121 0.000 2.117 909 M HA -0.173 4.318 4.480 0.018 0.000 0.262 909 M C 2.055 178.236 176.300 -0.198 0.000 1.065 909 M CA 1.628 56.792 55.300 -0.227 0.000 1.114 909 M CB 0.019 32.581 32.600 -0.064 0.000 1.361 909 M HN 0.115 nan 8.290 nan 0.000 0.408 910 S N 0.317 115.991 115.700 -0.042 0.000 2.382 910 S HA -0.189 4.292 4.470 0.018 0.000 0.228 910 S C 1.656 176.149 174.600 -0.178 0.000 1.027 910 S CA 1.719 59.868 58.200 -0.084 0.000 0.991 910 S CB -0.365 62.964 63.200 0.215 0.000 0.823 910 S HN 0.559 nan 8.310 nan 0.000 0.469 911 E N 1.529 121.665 120.200 -0.108 0.000 2.072 911 E HA -0.106 4.255 4.350 0.018 0.000 0.191 911 E C 2.020 178.540 176.600 -0.134 0.000 0.985 911 E CA 1.400 57.746 56.400 -0.091 0.000 0.801 911 E CB -0.347 29.321 29.700 -0.054 0.000 0.750 911 E HN 0.413 nan 8.360 nan 0.000 0.452 912 V N -0.872 118.916 119.914 -0.210 0.000 2.427 912 V HA -0.143 3.988 4.120 0.018 0.000 0.248 912 V C 2.336 178.375 176.094 -0.092 0.000 1.051 912 V CA 1.614 63.804 62.300 -0.183 0.000 1.048 912 V CB -0.646 30.906 31.823 -0.452 0.000 0.666 912 V HN 0.218 nan 8.190 nan 0.000 0.456 913 I N 1.262 121.699 120.570 -0.222 0.000 2.202 913 I HA -0.128 4.053 4.170 0.018 0.000 0.242 913 I C 2.929 178.885 176.117 -0.267 0.000 1.091 913 I CA 1.714 62.860 61.300 -0.257 0.000 1.368 913 I CB -0.602 36.988 38.000 -0.683 0.000 1.058 913 I HN 0.366 nan 8.210 nan 0.000 0.410 914 A N 0.453 123.092 122.820 -0.301 0.000 1.969 914 A HA -0.043 4.288 4.320 0.018 0.000 0.218 914 A C 2.429 179.989 177.584 -0.040 0.000 1.169 914 A CA 1.575 53.544 52.037 -0.113 0.000 0.635 914 A CB -0.622 18.367 19.000 -0.018 0.000 0.810 914 A HN 0.433 nan 8.150 nan 0.000 0.445 915 A N -2.335 120.465 122.820 -0.033 0.000 2.067 915 A HA 0.046 4.377 4.320 0.018 0.000 0.217 915 A C 1.935 179.544 177.584 0.041 0.000 1.156 915 A CA 1.500 53.542 52.037 0.008 0.000 0.683 915 A CB -0.006 19.001 19.000 0.011 0.000 0.808 915 A HN 0.412 nan 8.150 nan 0.000 0.455 916 Q N -2.060 117.768 119.800 0.047 0.000 2.024 916 Q HA 0.286 4.637 4.340 0.018 0.000 0.227 916 Q C 1.686 177.686 176.000 0.001 0.000 0.720 916 Q CA -0.072 55.779 55.803 0.080 0.000 0.884 916 Q CB -0.094 28.766 28.738 0.202 0.000 1.212 916 Q HN 0.533 nan 8.270 nan 0.000 0.450 917 L N 1.502 122.708 121.223 -0.029 0.000 2.042 917 L HA -0.143 4.208 4.340 0.018 0.000 0.210 917 L C -0.695 176.119 176.870 -0.094 0.000 1.076 917 L CA 1.788 56.557 54.840 -0.117 0.000 0.749 917 L CB -1.201 40.804 42.059 -0.089 0.000 0.893 917 L HN 0.117 nan 8.230 nan 0.000 0.432 918 P HA -0.195 nan 4.420 nan 0.000 0.216 918 P C 1.418 178.697 177.300 -0.036 0.000 1.153 918 P CA 1.314 64.399 63.100 -0.025 0.000 0.848 918 P CB -0.020 31.679 31.700 -0.003 0.000 0.787 919 K N -0.077 120.301 120.400 -0.036 0.000 2.097 919 K HA -0.105 4.226 4.320 0.018 0.000 0.205 919 K C 1.990 178.536 176.600 -0.090 0.000 1.050 919 K CA 1.209 57.471 56.287 -0.041 0.000 0.938 919 K CB -0.515 31.980 32.500 -0.009 0.000 0.718 919 K HN 0.060 nan 8.250 nan 0.000 0.442 920 I N 1.181 121.665 120.570 -0.143 0.000 2.179 920 I HA -0.300 3.881 4.170 0.018 0.000 0.242 920 I C 2.244 178.289 176.117 -0.120 0.000 1.088 920 I CA 1.071 62.246 61.300 -0.208 0.000 1.357 920 I CB -0.179 37.625 38.000 -0.327 0.000 1.051 920 I HN 0.173 nan 8.210 nan 0.000 0.409 921 L N 0.520 121.689 121.223 -0.091 0.000 2.131 921 L HA -0.182 4.169 4.340 0.018 0.000 0.210 921 L C 2.637 179.495 176.870 -0.021 0.000 1.092 921 L CA 1.143 55.969 54.840 -0.023 0.000 0.759 921 L CB -0.580 41.477 42.059 -0.003 0.000 0.903 921 L HN 0.243 nan 8.230 nan 0.000 0.435 922 A N -0.439 122.362 122.820 -0.033 0.000 2.216 922 A HA 0.103 4.433 4.320 0.018 0.000 0.214 922 A C 1.806 179.369 177.584 -0.036 0.000 1.160 922 A CA 0.963 52.984 52.037 -0.026 0.000 0.725 922 A CB -0.672 18.314 19.000 -0.023 0.000 0.784 922 A HN 0.571 nan 8.150 nan 0.000 0.472 923 G N -2.027 106.740 108.800 -0.053 0.000 2.143 923 G HA2 -0.227 3.744 3.960 0.018 0.000 0.249 923 G HA3 -0.227 3.744 3.960 0.018 0.000 0.249 923 G C 0.359 175.215 174.900 -0.072 0.000 0.981 923 G CA 0.429 45.491 45.100 -0.064 0.000 0.665 923 G HN 0.294 nan 8.290 nan 0.000 0.528 924 M N 0.791 120.347 119.600 -0.074 0.000 2.866 924 M HA 0.419 4.910 4.480 0.018 0.000 0.231 924 M C 0.802 177.053 176.300 -0.081 0.000 1.302 924 M CA -0.087 55.176 55.300 -0.061 0.000 1.083 924 M CB -1.282 31.296 32.600 -0.038 0.000 1.499 924 M HN 0.817 nan 8.290 nan 0.000 0.451 925 V N -2.196 117.644 119.914 -0.124 0.000 3.181 925 V HA 0.632 4.762 4.120 0.018 0.000 0.308 925 V C -0.712 175.310 176.094 -0.121 0.000 1.214 925 V CA -1.310 60.896 62.300 -0.157 0.000 1.053 925 V CB 2.956 34.538 31.823 -0.402 0.000 1.069 925 V HN 0.294 nan 8.190 nan 0.000 0.441 926 K N 2.471 122.819 120.400 -0.087 0.000 2.414 926 K HA 0.567 4.897 4.320 0.018 0.000 0.251 926 K C -2.762 173.780 176.600 -0.097 0.000 1.037 926 K CA -1.932 54.307 56.287 -0.080 0.000 0.980 926 K CB 1.391 33.866 32.500 -0.042 0.000 1.280 926 K HN 0.606 nan 8.250 nan 0.000 0.451 927 P HA 0.036 nan 4.420 nan 0.000 0.271 927 P C -0.752 176.424 177.300 -0.207 0.000 1.220 927 P CA -0.026 62.868 63.100 -0.343 0.000 0.768 927 P CB 0.609 31.831 31.700 -0.797 0.000 0.848 928 L N 3.952 125.161 121.223 -0.023 0.000 2.312 928 L HA 0.446 4.796 4.340 0.018 0.000 0.281 928 L C 0.269 177.132 176.870 -0.013 0.000 1.070 928 L CA -0.583 54.241 54.840 -0.027 0.000 0.805 928 L CB 0.454 42.509 42.059 -0.007 0.000 1.174 928 L HN 0.198 nan 8.230 nan 0.000 0.434 929 L N 1.897 123.046 121.223 -0.122 0.000 2.354 929 L HA 0.378 4.729 4.340 0.018 0.000 0.269 929 L C -0.032 176.672 176.870 -0.276 0.000 1.005 929 L CA -0.419 54.368 54.840 -0.089 0.000 0.819 929 L CB 2.168 44.218 42.059 -0.014 0.000 1.311 929 L HN 0.466 nan 8.230 nan 0.000 0.423 930 F N -0.583 119.249 119.950 -0.196 0.000 2.619 930 F HA 0.135 4.673 4.527 0.018 0.000 0.293 930 F C 0.927 176.326 175.800 -0.667 0.000 1.119 930 F CA 0.222 57.951 58.000 -0.453 0.000 1.445 930 F CB 0.316 38.900 39.000 -0.694 0.000 1.119 930 F HN 0.382 nan 8.300 nan 0.000 0.573 931 H N -0.673 118.491 119.070 0.155 0.000 2.865 931 H HA 0.782 5.349 4.556 0.018 0.000 0.372 931 H C -0.181 175.199 175.328 0.087 0.000 1.173 931 H CA -0.558 55.563 56.048 0.122 0.000 1.147 931 H CB 1.272 31.090 29.762 0.093 0.000 1.805 931 H HN -0.109 nan 8.280 nan 0.000 0.553 932 K N 0.000 120.528 120.400 0.213 0.000 2.780 932 K HA 0.000 4.331 4.320 0.018 0.000 0.191 932 K CA 0.000 56.364 56.287 0.128 0.000 0.838 932 K CB 0.000 32.546 32.500 0.077 0.000 1.064 932 K HN 0.000 nan 8.250 nan 0.000 0.543