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 3g8n_1_A DATA FIRST_RESID 682 DATA SEQUENCE QLIPPLINLL MSIEPDVIYA GHDNXXXDTS SSLLTSLNQL GERQLLSVVK DATA SEQUENCE WSKSLPGFRN LHIDDQITLI QYSWMSLMVF GLGWRSYKHV SGQMLYFAPD DATA SEQUENCE LILNEQRXKE SSFYSLCLTM WQIPQEFVKL QVSQEEFLCM KVLLLLNTIP DATA SEQUENCE LEGLRSQTQF EEMRSSYIRE LIKAIGLRXK 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 0.000 176.005 176.000 0.008 0.000 1.003 682 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 682 Q CB 0.000 28.744 28.738 0.009 0.000 1.108 683 L N -0.247 120.982 121.223 0.010 0.000 2.672 683 L HA 0.543 4.888 4.340 0.008 0.000 0.236 683 L C 0.427 177.304 176.870 0.012 0.000 1.092 683 L CA 0.631 55.477 54.840 0.010 0.000 0.887 683 L CB -0.426 41.639 42.059 0.010 0.000 1.168 683 L HN 0.736 nan 8.230 nan 0.000 0.502 684 I N 3.576 124.155 120.570 0.015 0.000 2.371 684 I HA 0.261 4.436 4.170 0.008 0.000 0.290 684 I C -1.890 174.236 176.117 0.015 0.000 1.028 684 I CA -1.643 59.668 61.300 0.018 0.000 1.345 684 I CB 0.928 38.943 38.000 0.024 0.000 1.407 684 I HN 0.006 nan 8.210 nan 0.000 0.501 685 P HA 0.086 nan 4.420 nan 0.000 0.265 685 P C -2.097 175.209 177.300 0.010 0.000 1.193 685 P CA -0.972 62.133 63.100 0.007 0.000 0.765 685 P CB 0.045 31.747 31.700 0.004 0.000 0.823 686 P HA -0.157 nan 4.420 nan 0.000 0.218 686 P C 1.358 178.666 177.300 0.012 0.000 1.148 686 P CA 0.718 63.822 63.100 0.008 0.000 0.822 686 P CB -0.060 31.640 31.700 -0.000 0.000 0.784 687 L N -0.725 120.499 121.223 0.002 0.000 2.027 687 L HA -0.088 4.257 4.340 0.008 0.000 0.206 687 L C 2.171 179.073 176.870 0.053 0.000 1.074 687 L CA 1.667 56.513 54.840 0.010 0.000 0.745 687 L CB -1.204 40.827 42.059 -0.046 0.000 0.898 687 L HN -0.132 nan 8.230 nan 0.000 0.433 688 I N -0.308 120.291 120.570 0.048 0.000 2.226 688 I HA -0.322 3.853 4.170 0.008 0.000 0.245 688 I C 2.105 178.258 176.117 0.060 0.000 1.100 688 I CA 1.456 62.794 61.300 0.063 0.000 1.374 688 I CB -0.440 37.590 38.000 0.049 0.000 1.057 688 I HN 0.367 nan 8.210 nan 0.000 0.413 689 N N 0.792 119.520 118.700 0.047 0.000 2.104 689 N HA -0.194 4.551 4.740 0.008 0.000 0.190 689 N C 1.856 177.399 175.510 0.055 0.000 1.024 689 N CA 1.083 54.160 53.050 0.046 0.000 0.853 689 N CB -0.190 38.318 38.487 0.034 0.000 1.008 689 N HN 0.257 nan 8.380 nan 0.000 0.424 690 L N 0.383 121.638 121.223 0.055 0.000 2.017 690 L HA -0.142 4.203 4.340 0.008 0.000 0.208 690 L C 1.810 178.733 176.870 0.088 0.000 1.073 690 L CA 1.150 56.026 54.840 0.061 0.000 0.745 690 L CB -0.245 41.844 42.059 0.050 0.000 0.894 690 L HN 0.246 nan 8.230 nan 0.000 0.432 691 L N -0.949 120.340 121.223 0.109 0.000 2.042 691 L HA -0.306 4.039 4.340 0.008 0.000 0.210 691 L C 2.668 179.624 176.870 0.143 0.000 1.076 691 L CA 1.674 56.605 54.840 0.153 0.000 0.749 691 L CB -0.477 41.677 42.059 0.157 0.000 0.893 691 L HN 0.390 nan 8.230 nan 0.000 0.432 692 M N -0.438 119.221 119.600 0.100 0.000 2.108 692 M HA -0.201 4.284 4.480 0.008 0.000 0.261 692 M C 2.587 178.943 176.300 0.093 0.000 1.066 692 M CA 2.257 57.608 55.300 0.085 0.000 1.107 692 M CB -0.450 32.190 32.600 0.067 0.000 1.356 692 M HN 0.403 nan 8.290 nan 0.000 0.406 693 S N 0.881 116.634 115.700 0.089 0.000 2.428 693 S HA -0.083 4.392 4.470 0.008 0.000 0.230 693 S C 1.563 176.227 174.600 0.107 0.000 1.014 693 S CA 0.937 59.187 58.200 0.085 0.000 0.957 693 S CB -0.944 62.297 63.200 0.067 0.000 0.784 693 S HN 0.703 nan 8.310 nan 0.000 0.499 694 I N -1.645 119.011 120.570 0.143 0.000 3.812 694 I HA 0.346 4.521 4.170 0.008 0.000 0.320 694 I C -0.046 176.245 176.117 0.289 0.000 1.276 694 I CA -0.390 61.030 61.300 0.200 0.000 1.164 694 I CB -0.118 37.988 38.000 0.176 0.000 1.009 694 I HN -0.066 nan 8.210 nan 0.000 0.431 695 E N 3.670 123.985 120.200 0.191 0.000 2.414 695 E HA 0.207 4.562 4.350 0.008 0.000 0.263 695 E C -1.890 174.763 176.600 0.087 0.000 1.000 695 E CA -1.388 55.074 56.400 0.105 0.000 0.914 695 E CB 0.203 29.942 29.700 0.066 0.000 0.948 695 E HN 0.208 nan 8.360 nan 0.000 0.444 696 P HA -0.022 nan 4.420 nan 0.000 0.266 696 P C -0.132 177.205 177.300 0.061 0.000 1.193 696 P CA 0.473 63.603 63.100 0.050 0.000 0.770 696 P CB 0.253 31.955 31.700 0.003 0.000 0.836 697 D N 1.186 121.629 120.400 0.073 0.000 2.369 697 D HA 0.151 4.796 4.640 0.008 0.000 0.241 697 D C 0.246 176.578 176.300 0.054 0.000 1.271 697 D CA -0.457 53.587 54.000 0.072 0.000 0.942 697 D CB 0.339 41.190 40.800 0.085 0.000 1.129 697 D HN 0.385 nan 8.370 nan 0.000 0.476 698 V N -0.173 119.764 119.914 0.039 0.000 2.694 698 V HA 0.327 4.452 4.120 0.008 0.000 0.306 698 V C 0.079 176.136 176.094 -0.062 0.000 1.054 698 V CA 0.381 62.652 62.300 -0.049 0.000 1.161 698 V CB -0.259 31.494 31.823 -0.117 0.000 0.916 698 V HN 0.500 nan 8.190 nan 0.000 0.490 699 I N 7.825 128.322 120.570 -0.122 0.000 2.389 699 I HA 0.381 4.556 4.170 0.008 0.000 0.288 699 I C -0.955 175.068 176.117 -0.156 0.000 0.999 699 I CA -0.540 60.736 61.300 -0.040 0.000 1.129 699 I CB 1.401 39.420 38.000 0.033 0.000 1.288 699 I HN 0.545 nan 8.210 nan 0.000 0.444 700 Y N 3.409 123.737 120.300 0.047 0.000 2.320 700 Y HA 0.375 4.929 4.550 0.008 0.000 0.324 700 Y C 1.229 177.152 175.900 0.038 0.000 1.190 700 Y CA -0.287 57.832 58.100 0.032 0.000 1.215 700 Y CB 1.633 40.108 38.460 0.026 0.000 1.221 700 Y HN 0.664 nan 8.280 nan 0.000 0.486 701 A N 1.815 124.736 122.820 0.170 0.000 2.016 701 A HA 0.274 4.599 4.320 0.008 0.000 0.217 701 A C 1.834 179.494 177.584 0.127 0.000 1.162 701 A CA 1.034 53.139 52.037 0.113 0.000 0.662 701 A CB -0.970 18.061 19.000 0.052 0.000 0.812 701 A HN 1.471 nan 8.150 nan 0.000 0.450 702 G N -1.740 107.152 108.800 0.155 0.000 2.132 702 G HA2 -0.263 3.702 3.960 0.008 0.000 0.234 702 G HA3 -0.263 3.702 3.960 0.008 0.000 0.234 702 G C 0.104 175.064 174.900 0.099 0.000 0.989 702 G CA 0.452 45.613 45.100 0.101 0.000 0.676 702 G HN 0.926 nan 8.290 nan 0.000 0.522 703 H N 0.871 119.951 119.070 0.017 0.000 2.690 703 H HA 0.444 5.005 4.556 0.008 0.000 0.365 703 H C 0.159 175.483 175.328 -0.007 0.000 1.142 703 H CA 0.171 56.216 56.048 -0.005 0.000 1.417 703 H CB 0.630 30.384 29.762 -0.013 0.000 1.446 703 H HN 0.110 nan 8.280 nan 0.000 0.599 704 D N 3.408 123.491 120.400 -0.528 0.000 2.597 704 D HA 0.072 4.717 4.640 0.008 0.000 0.228 704 D C 0.298 176.449 176.300 -0.248 0.000 1.120 704 D CA 0.680 54.475 54.000 -0.342 0.000 1.083 704 D CB -1.058 39.546 40.800 -0.327 0.000 1.116 704 D HN 0.699 nan 8.370 nan 0.000 0.487 710 T N -3.752 110.820 114.554 0.030 0.000 2.948 710 T HA 0.597 4.952 4.350 0.008 0.000 0.285 710 T C 1.287 175.949 174.700 -0.063 0.000 1.019 710 T CA 0.203 62.303 62.100 0.001 0.000 1.013 710 T CB 1.774 70.637 68.868 -0.008 0.000 1.117 710 T HN -0.013 nan 8.240 nan 0.000 0.533 711 S N 0.337 115.965 115.700 -0.121 0.000 2.515 711 S HA -0.038 4.437 4.470 0.008 0.000 0.231 711 S C 2.153 176.577 174.600 -0.294 0.000 0.987 711 S CA 0.812 58.807 58.200 -0.340 0.000 0.936 711 S CB -0.503 62.468 63.200 -0.383 0.000 0.766 711 S HN 0.865 nan 8.310 nan 0.000 0.528 712 S N 1.809 117.420 115.700 -0.148 0.000 2.388 712 S HA -0.061 4.414 4.470 0.008 0.000 0.223 712 S C 2.047 176.592 174.600 -0.091 0.000 1.034 712 S CA 1.163 59.300 58.200 -0.105 0.000 0.963 712 S CB -0.548 62.619 63.200 -0.054 0.000 0.827 712 S HN 0.540 nan 8.310 nan 0.000 0.481 713 S N 1.523 117.191 115.700 -0.054 0.000 2.402 713 S HA 0.041 4.516 4.470 0.008 0.000 0.229 713 S C 1.828 176.446 174.600 0.030 0.000 1.021 713 S CA 0.819 59.023 58.200 0.007 0.000 0.974 713 S CB -0.762 62.465 63.200 0.045 0.000 0.800 713 S HN 0.344 nan 8.310 nan 0.000 0.484 714 L N 1.316 122.490 121.223 -0.081 0.000 2.005 714 L HA 0.207 4.552 4.340 0.008 0.000 0.207 714 L C 2.517 179.240 176.870 -0.245 0.000 1.072 714 L CA 1.457 56.164 54.840 -0.221 0.000 0.744 714 L CB -0.860 40.991 42.059 -0.347 0.000 0.895 714 L HN 0.328 nan 8.230 nan 0.000 0.433 715 L N -1.565 119.496 121.223 -0.270 0.000 2.046 715 L HA -0.239 4.106 4.340 0.008 0.000 0.208 715 L C 2.355 179.106 176.870 -0.198 0.000 1.077 715 L CA 1.630 56.350 54.840 -0.201 0.000 0.747 715 L CB -0.841 41.112 42.059 -0.177 0.000 0.896 715 L HN 0.264 nan 8.230 nan 0.000 0.432 716 T N -1.205 113.249 114.554 -0.166 0.000 2.720 716 T HA -0.197 4.158 4.350 0.008 0.000 0.268 716 T C 2.138 176.787 174.700 -0.085 0.000 1.037 716 T CA 1.797 63.815 62.100 -0.136 0.000 1.144 716 T CB -0.127 68.698 68.868 -0.072 0.000 0.864 716 T HN 0.243 nan 8.240 nan 0.000 0.444 717 S N 0.774 116.446 115.700 -0.046 0.000 2.387 717 S HA 0.129 4.604 4.470 0.008 0.000 0.226 717 S C 1.965 176.520 174.600 -0.075 0.000 1.026 717 S CA 0.591 58.786 58.200 -0.008 0.000 0.972 717 S CB -0.293 62.946 63.200 0.065 0.000 0.814 717 S HN 0.346 nan 8.310 nan 0.000 0.477 718 L N 1.523 122.660 121.223 -0.144 0.000 2.141 718 L HA -0.070 4.275 4.340 0.008 0.000 0.209 718 L C 1.995 178.835 176.870 -0.049 0.000 1.094 718 L CA 0.701 55.453 54.840 -0.147 0.000 0.763 718 L CB -0.454 41.484 42.059 -0.203 0.000 0.908 718 L HN 0.230 nan 8.230 nan 0.000 0.437 719 N N -0.463 118.185 118.700 -0.086 0.000 2.216 719 N HA -0.190 4.555 4.740 0.008 0.000 0.183 719 N C 1.824 177.350 175.510 0.026 0.000 1.017 719 N CA 0.804 53.816 53.050 -0.064 0.000 0.861 719 N CB -0.194 38.109 38.487 -0.306 0.000 0.986 719 N HN 0.220 nan 8.380 nan 0.000 0.428 720 Q N 0.986 120.791 119.800 0.008 0.000 2.050 720 Q HA -0.051 4.294 4.340 0.008 0.000 0.202 720 Q C 1.937 177.986 176.000 0.081 0.000 0.980 720 Q CA 1.040 56.871 55.803 0.047 0.000 0.840 720 Q CB -0.623 28.139 28.738 0.040 0.000 0.898 720 Q HN 0.291 nan 8.270 nan 0.000 0.424 721 L N -0.019 121.248 121.223 0.072 0.000 2.012 721 L HA -0.033 4.312 4.340 0.008 0.000 0.210 721 L C 2.088 179.050 176.870 0.153 0.000 1.073 721 L CA 2.553 57.450 54.840 0.097 0.000 0.748 721 L CB -1.303 40.795 42.059 0.066 0.000 0.891 721 L HN 0.339 nan 8.230 nan 0.000 0.431 722 G N -1.227 107.690 108.800 0.194 0.000 2.469 722 G HA2 -0.392 3.573 3.960 0.008 0.000 0.219 722 G HA3 -0.392 3.573 3.960 0.008 0.000 0.219 722 G C 1.500 176.632 174.900 0.387 0.000 1.150 722 G CA 1.036 46.362 45.100 0.377 0.000 0.763 722 G HN 0.498 nan 8.290 nan 0.000 0.561 723 E N 0.418 120.752 120.200 0.224 0.000 2.077 723 E HA -0.066 4.289 4.350 0.008 0.000 0.193 723 E C 2.649 179.332 176.600 0.138 0.000 0.989 723 E CA 1.026 57.510 56.400 0.140 0.000 0.800 723 E CB -0.151 29.606 29.700 0.094 0.000 0.746 723 E HN 0.462 nan 8.360 nan 0.000 0.452 724 R N -0.400 120.185 120.500 0.141 0.000 2.090 724 R HA -0.012 4.333 4.340 0.008 0.000 0.228 724 R C 2.467 178.852 176.300 0.142 0.000 1.110 724 R CA 1.123 57.299 56.100 0.127 0.000 0.973 724 R CB -0.101 30.270 30.300 0.118 0.000 0.869 724 R HN 0.215 nan 8.270 nan 0.000 0.440 725 Q N 0.616 120.523 119.800 0.178 0.000 2.079 725 Q HA -0.142 4.203 4.340 0.008 0.000 0.200 725 Q C 2.195 178.334 176.000 0.231 0.000 0.974 725 Q CA 1.074 56.987 55.803 0.185 0.000 0.840 725 Q CB -0.268 28.586 28.738 0.193 0.000 0.898 725 Q HN 0.209 nan 8.270 nan 0.000 0.430 726 L N 0.808 122.214 121.223 0.305 0.000 2.017 726 L HA -0.159 4.186 4.340 0.008 0.000 0.208 726 L C 2.183 179.147 176.870 0.156 0.000 1.073 726 L CA 1.336 56.329 54.840 0.254 0.000 0.745 726 L CB -0.919 41.193 42.059 0.088 0.000 0.894 726 L HN 0.191 nan 8.230 nan 0.000 0.432 727 L N -1.102 120.195 121.223 0.124 0.000 2.042 727 L HA -0.199 4.146 4.340 0.008 0.000 0.210 727 L C 2.648 179.591 176.870 0.123 0.000 1.076 727 L CA 2.195 57.097 54.840 0.105 0.000 0.749 727 L CB -1.134 40.979 42.059 0.090 0.000 0.893 727 L HN 0.455 nan 8.230 nan 0.000 0.432 728 S N -1.586 114.193 115.700 0.130 0.000 2.355 728 S HA -0.129 4.346 4.470 0.008 0.000 0.222 728 S C 1.974 176.677 174.600 0.171 0.000 1.031 728 S CA 1.343 59.620 58.200 0.130 0.000 0.993 728 S CB -0.345 62.912 63.200 0.095 0.000 0.859 728 S HN 0.311 nan 8.310 nan 0.000 0.453 729 V N 1.554 121.571 119.914 0.171 0.000 2.343 729 V HA -0.129 3.996 4.120 0.008 0.000 0.247 729 V C 2.432 178.705 176.094 0.298 0.000 1.051 729 V CA 1.782 64.232 62.300 0.251 0.000 1.036 729 V CB -0.652 31.300 31.823 0.215 0.000 0.654 729 V HN 0.410 nan 8.190 nan 0.000 0.451 730 V N -0.412 119.621 119.914 0.197 0.000 2.343 730 V HA -0.257 3.868 4.120 0.008 0.000 0.247 730 V C 2.428 178.604 176.094 0.136 0.000 1.051 730 V CA 1.953 64.343 62.300 0.150 0.000 1.036 730 V CB -0.676 31.218 31.823 0.117 0.000 0.654 730 V HN 0.527 nan 8.190 nan 0.000 0.451 731 K N -1.247 119.243 120.400 0.150 0.000 2.057 731 K HA -0.239 4.086 4.320 0.008 0.000 0.206 731 K C 1.972 178.666 176.600 0.156 0.000 1.050 731 K CA 1.875 58.242 56.287 0.133 0.000 0.935 731 K CB -0.340 32.237 32.500 0.127 0.000 0.715 731 K HN 0.625 nan 8.250 nan 0.000 0.439 732 W N 2.310 123.609 121.300 -0.001 0.000 2.338 732 W HA -0.262 4.403 4.660 0.008 0.000 0.304 732 W C 2.280 178.759 176.519 -0.067 0.000 1.212 732 W CA 2.293 59.622 57.345 -0.028 0.000 1.264 732 W CB -0.471 28.965 29.460 -0.041 0.000 1.142 732 W HN 0.096 nan 8.180 nan 0.000 0.512 733 S N 0.097 115.653 115.700 -0.239 0.000 2.447 733 S HA -0.163 4.312 4.470 0.008 0.000 0.233 733 S C 1.673 176.145 174.600 -0.213 0.000 1.006 733 S CA 1.335 59.185 58.200 -0.583 0.000 0.957 733 S CB -0.566 62.271 63.200 -0.605 0.000 0.773 733 S HN 0.439 nan 8.310 nan 0.000 0.507 734 K N 0.943 121.307 120.400 -0.061 0.000 2.283 734 K HA 0.127 4.452 4.320 0.008 0.000 0.202 734 K C 1.467 178.048 176.600 -0.031 0.000 1.048 734 K CA 1.185 57.477 56.287 0.008 0.000 0.948 734 K CB -0.112 32.407 32.500 0.032 0.000 0.742 734 K HN 0.362 nan 8.250 nan 0.000 0.458 735 S N 0.475 116.111 115.700 -0.106 0.000 2.523 735 S HA 0.089 4.564 4.470 0.008 0.000 0.217 735 S C -0.005 174.497 174.600 -0.164 0.000 0.996 735 S CA -0.494 57.649 58.200 -0.096 0.000 0.921 735 S CB 0.246 63.416 63.200 -0.050 0.000 0.829 735 S HN 0.116 nan 8.310 nan 0.000 0.495 736 L N 4.413 125.440 121.223 -0.327 0.000 2.369 736 L HA 0.368 4.713 4.340 0.008 0.000 0.279 736 L C -2.856 173.963 176.870 -0.084 0.000 1.108 736 L CA -2.039 52.578 54.840 -0.372 0.000 0.852 736 L CB -0.153 41.398 42.059 -0.847 0.000 1.169 736 L HN -0.163 nan 8.230 nan 0.000 0.452 737 P HA 0.221 nan 4.420 nan 0.000 0.264 737 P C 0.704 178.092 177.300 0.147 0.000 1.193 737 P CA 0.941 64.089 63.100 0.080 0.000 0.763 737 P CB 0.748 32.491 31.700 0.073 0.000 0.810 738 G N 2.396 111.256 108.800 0.100 0.000 2.299 738 G HA2 -0.378 3.587 3.960 0.008 0.000 0.237 738 G HA3 -0.378 3.587 3.960 0.008 0.000 0.237 738 G C 0.855 175.822 174.900 0.113 0.000 1.027 738 G CA 0.201 45.365 45.100 0.107 0.000 0.619 738 G HN 0.493 nan 8.290 nan 0.000 0.513 739 F N 2.699 122.634 119.950 -0.025 0.000 2.234 739 F HA 0.124 4.655 4.527 0.008 0.000 0.296 739 F C 2.761 178.540 175.800 -0.034 0.000 1.089 739 F CA 1.852 59.825 58.000 -0.044 0.000 1.343 739 F CB -0.118 38.801 39.000 -0.135 0.000 1.040 739 F HN 0.312 nan 8.300 nan 0.000 0.498 740 R N -0.206 120.327 120.500 0.055 0.000 2.285 740 R HA -0.046 4.299 4.340 0.008 0.000 0.213 740 R C 1.027 177.281 176.300 -0.077 0.000 1.068 740 R CA 1.427 57.515 56.100 -0.021 0.000 1.004 740 R CB -0.793 29.520 30.300 0.022 0.000 0.873 740 R HN 0.224 nan 8.270 nan 0.000 0.467 741 N N 0.832 119.490 118.700 -0.070 0.000 2.392 741 N HA 0.091 4.836 4.740 0.008 0.000 0.177 741 N C 0.311 175.774 175.510 -0.079 0.000 1.066 741 N CA 0.257 53.272 53.050 -0.058 0.000 0.895 741 N CB 0.186 38.659 38.487 -0.024 0.000 0.988 741 N HN 0.191 nan 8.380 nan 0.000 0.457 742 L N 1.068 122.204 121.223 -0.144 0.000 2.467 742 L HA 0.075 4.420 4.340 0.008 0.000 0.270 742 L C 0.961 177.759 176.870 -0.120 0.000 1.205 742 L CA -0.394 54.361 54.840 -0.142 0.000 0.828 742 L CB 0.084 41.977 42.059 -0.276 0.000 1.101 742 L HN 0.171 nan 8.230 nan 0.000 0.479 743 H N 1.036 120.020 119.070 -0.143 0.000 3.064 743 H HA -0.045 4.515 4.556 0.008 0.000 0.329 743 H C 1.039 176.277 175.328 -0.151 0.000 1.020 743 H CA 0.422 56.397 56.048 -0.122 0.000 1.402 743 H CB 0.603 30.303 29.762 -0.102 0.000 1.379 743 H HN 0.472 nan 8.280 nan 0.000 0.594 744 I N 3.084 123.490 120.570 -0.273 0.000 2.151 744 I HA -0.352 3.823 4.170 0.008 0.000 0.243 744 I C 1.513 177.615 176.117 -0.024 0.000 1.080 744 I CA 1.498 62.707 61.300 -0.151 0.000 1.339 744 I CB -0.221 37.672 38.000 -0.178 0.000 1.039 744 I HN 0.739 nan 8.210 nan 0.000 0.409 745 D N 0.735 121.222 120.400 0.144 0.000 2.178 745 D HA -0.171 4.474 4.640 0.008 0.000 0.201 745 D C 1.727 178.010 176.300 -0.028 0.000 0.980 745 D CA 1.167 55.217 54.000 0.082 0.000 0.842 745 D CB -0.404 40.462 40.800 0.109 0.000 0.948 745 D HN 0.362 nan 8.370 nan 0.000 0.472 746 D N 0.584 120.964 120.400 -0.033 0.000 2.117 746 D HA -0.097 4.548 4.640 0.008 0.000 0.198 746 D C 2.147 178.341 176.300 -0.176 0.000 0.982 746 D CA 0.656 54.566 54.000 -0.150 0.000 0.828 746 D CB -0.263 40.445 40.800 -0.153 0.000 0.967 746 D HN 0.326 nan 8.370 nan 0.000 0.464 747 Q N 0.200 119.870 119.800 -0.216 0.000 2.030 747 Q HA -0.124 4.221 4.340 0.008 0.000 0.204 747 Q C 2.488 178.537 176.000 0.081 0.000 0.986 747 Q CA 0.976 56.654 55.803 -0.208 0.000 0.843 747 Q CB -0.142 28.450 28.738 -0.244 0.000 0.904 747 Q HN 0.343 nan 8.270 nan 0.000 0.420 748 I N 0.379 120.956 120.570 0.012 0.000 2.179 748 I HA -0.281 3.894 4.170 0.008 0.000 0.242 748 I C 2.304 178.401 176.117 -0.034 0.000 1.088 748 I CA 1.288 62.599 61.300 0.017 0.000 1.357 748 I CB -0.500 37.493 38.000 -0.012 0.000 1.051 748 I HN 0.226 nan 8.210 nan 0.000 0.409 749 T N 1.342 115.813 114.554 -0.140 0.000 2.684 749 T HA -0.146 4.209 4.350 0.008 0.000 0.267 749 T C 1.946 176.384 174.700 -0.437 0.000 1.036 749 T CA 1.353 63.233 62.100 -0.366 0.000 1.148 749 T CB -0.328 68.243 68.868 -0.495 0.000 0.863 749 T HN 0.239 nan 8.240 nan 0.000 0.436 750 L N 0.030 121.145 121.223 -0.180 0.000 2.093 750 L HA 0.023 4.368 4.340 0.008 0.000 0.208 750 L C 2.414 179.391 176.870 0.178 0.000 1.085 750 L CA 1.007 55.863 54.840 0.027 0.000 0.755 750 L CB -0.472 41.724 42.059 0.228 0.000 0.904 750 L HN 0.268 nan 8.230 nan 0.000 0.435 751 I N -0.715 119.977 120.570 0.204 0.000 2.252 751 I HA -0.289 3.886 4.170 0.008 0.000 0.245 751 I C 2.597 178.848 176.117 0.223 0.000 1.102 751 I CA 1.256 62.683 61.300 0.212 0.000 1.385 751 I CB -0.210 37.907 38.000 0.196 0.000 1.064 751 I HN 0.339 nan 8.210 nan 0.000 0.414 752 Q N -0.298 119.596 119.800 0.156 0.000 2.046 752 Q HA -0.205 4.140 4.340 0.008 0.000 0.200 752 Q C 2.299 178.513 176.000 0.357 0.000 0.975 752 Q CA 1.501 57.415 55.803 0.186 0.000 0.836 752 Q CB -0.187 28.606 28.738 0.091 0.000 0.896 752 Q HN 0.437 nan 8.270 nan 0.000 0.428 753 Y N 0.770 121.157 120.300 0.146 0.000 2.165 753 Y HA -0.174 4.382 4.550 0.009 0.000 0.286 753 Y C 2.568 178.607 175.900 0.231 0.000 1.155 753 Y CA 1.421 59.615 58.100 0.158 0.000 1.164 753 Y CB -0.716 37.818 38.460 0.123 0.000 0.978 753 Y HN 0.168 nan 8.280 nan 0.000 0.513 754 S N -1.839 114.096 115.700 0.391 0.000 2.577 754 S HA -0.041 4.434 4.470 0.008 0.000 0.219 754 S C 1.531 176.293 174.600 0.271 0.000 0.962 754 S CA -0.211 58.157 58.200 0.279 0.000 0.921 754 S CB -0.831 62.493 63.200 0.207 0.000 0.789 754 S HN 0.510 nan 8.310 nan 0.000 0.497 755 W N 2.581 123.982 121.300 0.169 0.000 2.315 755 W HA -0.192 4.472 4.660 0.006 0.000 0.323 755 W C 1.939 178.540 176.519 0.137 0.000 1.233 755 W CA 1.933 59.360 57.345 0.138 0.000 1.267 755 W CB -0.630 28.909 29.460 0.132 0.000 1.160 755 W HN 0.392 nan 8.180 nan 0.000 0.474 756 M N 0.931 120.424 119.600 -0.178 0.000 2.132 756 M HA -0.136 4.349 4.480 0.008 0.000 0.263 756 M C 2.167 178.326 176.300 -0.236 0.000 1.065 756 M CA 2.567 57.592 55.300 -0.458 0.000 1.122 756 M CB -0.872 31.602 32.600 -0.210 0.000 1.365 756 M HN -0.027 nan 8.290 nan 0.000 0.411 757 S N 0.469 116.116 115.700 -0.088 0.000 2.359 757 S HA -0.114 4.361 4.470 0.008 0.000 0.224 757 S C 1.850 176.426 174.600 -0.040 0.000 1.035 757 S CA 1.671 59.826 58.200 -0.075 0.000 1.018 757 S CB -0.648 62.519 63.200 -0.054 0.000 0.876 757 S HN 0.557 nan 8.310 nan 0.000 0.448 758 L N 0.705 121.909 121.223 -0.032 0.000 2.093 758 L HA -0.066 4.279 4.340 0.008 0.000 0.208 758 L C 2.566 179.446 176.870 0.017 0.000 1.085 758 L CA 0.965 55.802 54.840 -0.005 0.000 0.755 758 L CB -0.502 41.537 42.059 -0.033 0.000 0.904 758 L HN 0.340 nan 8.230 nan 0.000 0.435 759 M N -1.014 118.536 119.600 -0.083 0.000 2.086 759 M HA -0.207 4.278 4.480 0.008 0.000 0.261 759 M C 2.437 178.712 176.300 -0.042 0.000 1.067 759 M CA 1.574 56.819 55.300 -0.091 0.000 1.116 759 M CB -0.384 32.067 32.600 -0.248 0.000 1.348 759 M HN 0.157 nan 8.290 nan 0.000 0.407 760 V N -0.266 119.612 119.914 -0.060 0.000 2.453 760 V HA -0.242 3.883 4.120 0.008 0.000 0.247 760 V C 2.047 178.145 176.094 0.007 0.000 1.048 760 V CA 1.620 63.882 62.300 -0.063 0.000 1.049 760 V CB -0.428 31.343 31.823 -0.087 0.000 0.672 760 V HN 0.359 nan 8.190 nan 0.000 0.457 761 F N 1.658 121.578 119.950 -0.050 0.000 2.146 761 F HA 0.069 4.601 4.527 0.008 0.000 0.298 761 F C 2.175 178.130 175.800 0.260 0.000 1.096 761 F CA 1.715 59.766 58.000 0.085 0.000 1.275 761 F CB -0.845 38.206 39.000 0.085 0.000 1.008 761 F HN 0.215 nan 8.300 nan 0.000 0.480 762 G N 0.100 109.065 108.800 0.274 0.000 2.408 762 G HA2 -0.262 3.703 3.960 0.008 0.000 0.217 762 G HA3 -0.262 3.703 3.960 0.008 0.000 0.217 762 G C 1.622 176.575 174.900 0.089 0.000 1.150 762 G CA 0.884 46.127 45.100 0.238 0.000 0.776 762 G HN 0.409 nan 8.290 nan 0.000 0.542 763 L N 1.630 122.829 121.223 -0.041 0.000 2.042 763 L HA 0.107 4.452 4.340 0.008 0.000 0.210 763 L C 2.751 179.462 176.870 -0.264 0.000 1.076 763 L CA 2.424 57.140 54.840 -0.207 0.000 0.749 763 L CB -0.966 40.866 42.059 -0.377 0.000 0.893 763 L HN 0.152 nan 8.230 nan 0.000 0.432 764 G N -0.919 107.696 108.800 -0.309 0.000 2.446 764 G HA2 -0.335 3.630 3.960 0.008 0.000 0.217 764 G HA3 -0.335 3.630 3.960 0.008 0.000 0.217 764 G C 1.476 176.211 174.900 -0.275 0.000 1.168 764 G CA 0.761 45.541 45.100 -0.532 0.000 0.771 764 G HN 0.647 nan 8.290 nan 0.000 0.551 765 W N 1.541 122.712 121.300 -0.216 0.000 2.353 765 W HA -0.092 4.572 4.660 0.008 0.000 0.319 765 W C 2.713 179.108 176.519 -0.208 0.000 1.207 765 W CA 1.463 58.694 57.345 -0.190 0.000 1.291 765 W CB -0.167 28.808 29.460 -0.808 0.000 1.159 765 W HN 0.167 nan 8.180 nan 0.000 0.478 766 R N 0.230 120.625 120.500 -0.174 0.000 2.091 766 R HA -0.151 4.194 4.340 0.008 0.000 0.238 766 R C 2.493 178.588 176.300 -0.341 0.000 1.136 766 R CA 2.072 58.021 56.100 -0.252 0.000 0.959 766 R CB -0.795 29.505 30.300 -0.001 0.000 0.856 766 R HN 0.079 nan 8.270 nan 0.000 0.437 767 S N 0.257 115.822 115.700 -0.226 0.000 2.356 767 S HA -0.191 4.284 4.470 0.008 0.000 0.223 767 S C 1.605 176.098 174.600 -0.178 0.000 1.032 767 S CA 1.290 59.378 58.200 -0.186 0.000 1.005 767 S CB -0.447 62.597 63.200 -0.260 0.000 0.867 767 S HN 0.372 nan 8.310 nan 0.000 0.449 768 Y N 2.728 122.818 120.300 -0.350 0.000 2.097 768 Y HA -0.164 4.391 4.550 0.008 0.000 0.282 768 Y C 2.077 177.663 175.900 -0.523 0.000 1.152 768 Y CA 1.542 59.424 58.100 -0.362 0.000 1.136 768 Y CB -0.385 37.892 38.460 -0.306 0.000 0.975 768 Y HN 0.001 nan 8.280 nan 0.000 0.498 769 K N -0.671 119.129 120.400 -1.000 0.000 2.057 769 K HA -0.136 4.189 4.320 0.008 0.000 0.206 769 K C 1.924 177.952 176.600 -0.953 0.000 1.050 769 K CA 2.043 57.587 56.287 -1.238 0.000 0.935 769 K CB -0.540 31.043 32.500 -1.529 0.000 0.715 769 K HN 0.585 nan 8.250 nan 0.000 0.439 770 H N -1.232 117.475 119.070 -0.606 0.000 2.639 770 H HA 0.044 4.605 4.556 0.008 0.000 0.267 770 H C 1.159 176.319 175.328 -0.279 0.000 0.958 770 H CA 0.628 56.371 56.048 -0.508 0.000 1.221 770 H CB 0.759 29.970 29.762 -0.918 0.000 1.446 770 H HN -0.001 nan 8.280 nan 0.000 0.512 771 V N -3.867 115.971 119.914 -0.127 0.000 3.261 771 V HA 0.333 4.458 4.120 0.008 0.000 0.330 771 V C 0.538 176.614 176.094 -0.030 0.000 1.461 771 V CA -0.145 62.141 62.300 -0.023 0.000 1.127 771 V CB 0.263 32.130 31.823 0.073 0.000 1.044 771 V HN 0.222 nan 8.190 nan 0.000 0.499 772 S N 1.170 116.812 115.700 -0.097 0.000 3.587 772 S HA -0.173 4.302 4.470 0.008 0.000 0.337 772 S C 1.713 176.343 174.600 0.050 0.000 1.119 772 S CA 1.550 59.723 58.200 -0.043 0.000 0.976 772 S CB -1.651 61.529 63.200 -0.033 0.000 0.922 772 S HN 2.496 nan 8.310 nan 0.000 0.503 773 G N -0.146 108.688 108.800 0.057 0.000 2.184 773 G HA2 -0.343 3.622 3.960 0.008 0.000 0.264 773 G HA3 -0.343 3.622 3.960 0.008 0.000 0.264 773 G C 0.367 175.433 174.900 0.276 0.000 0.975 773 G CA 0.609 45.782 45.100 0.120 0.000 0.642 773 G HN 0.590 nan 8.290 nan 0.000 0.536 774 Q N -0.752 119.181 119.800 0.223 0.000 2.247 774 Q HA 0.492 4.837 4.340 0.008 0.000 0.204 774 Q C 1.118 177.373 176.000 0.425 0.000 0.872 774 Q CA 0.627 56.615 55.803 0.308 0.000 0.951 774 Q CB 0.359 29.184 28.738 0.144 0.000 1.099 774 Q HN 0.740 nan 8.270 nan 0.000 0.501 775 M N -0.044 119.711 119.600 0.258 0.000 2.622 775 M HA 0.394 4.879 4.480 0.008 0.000 0.276 775 M C -1.101 174.971 176.300 -0.380 0.000 1.265 775 M CA -0.668 54.666 55.300 0.056 0.000 0.850 775 M CB 2.319 34.960 32.600 0.067 0.000 1.720 775 M HN -0.152 nan 8.290 nan 0.000 0.465 776 L N 1.966 122.803 121.223 -0.643 0.000 2.282 776 L HA 0.253 4.598 4.340 0.008 0.000 0.287 776 L C -1.050 175.556 176.870 -0.440 0.000 1.075 776 L CA -0.295 54.086 54.840 -0.765 0.000 0.839 776 L CB 0.010 41.526 42.059 -0.904 0.000 1.219 776 L HN 0.573 nan 8.230 nan 0.000 0.434 777 Y N 3.653 123.671 120.300 -0.470 0.000 2.667 777 Y HA 0.130 4.685 4.550 0.009 0.000 0.340 777 Y C 0.825 176.552 175.900 -0.289 0.000 1.303 777 Y CA -0.199 57.737 58.100 -0.273 0.000 1.769 777 Y CB -0.170 38.178 38.460 -0.187 0.000 1.804 777 Y HN 0.467 nan 8.280 nan 0.000 0.451 778 F N 2.040 121.889 119.950 -0.167 0.000 2.134 778 F HA 0.018 4.551 4.527 0.009 0.000 0.299 778 F C 1.481 177.204 175.800 -0.128 0.000 1.097 778 F CA 1.258 59.179 58.000 -0.130 0.000 1.264 778 F CB -0.128 38.782 39.000 -0.149 0.000 1.001 778 F HN 0.401 nan 8.300 nan 0.000 0.479 779 A N -1.848 120.902 122.820 -0.117 0.000 2.601 779 A HA 0.485 4.810 4.320 0.008 0.000 0.291 779 A C -2.159 175.096 177.584 -0.549 0.000 1.075 779 A CA -1.021 50.884 52.037 -0.220 0.000 0.671 779 A CB 0.242 19.184 19.000 -0.097 0.000 1.277 779 A HN -0.171 nan 8.150 nan 0.000 0.417 780 P HA -0.110 nan 4.420 nan 0.000 0.219 780 P C 0.388 177.572 177.300 -0.194 0.000 1.146 780 P CA 1.865 64.725 63.100 -0.400 0.000 0.808 780 P CB 0.047 31.618 31.700 -0.215 0.000 0.779 781 D N -1.812 118.565 120.400 -0.038 0.000 2.342 781 D HA 0.098 4.743 4.640 0.008 0.000 0.221 781 D C 0.090 176.396 176.300 0.010 0.000 1.101 781 D CA -0.092 53.946 54.000 0.063 0.000 0.837 781 D CB -0.254 40.671 40.800 0.209 0.000 0.938 781 D HN 0.073 nan 8.370 nan 0.000 0.508 782 L N 0.933 122.090 121.223 -0.110 0.000 2.490 782 L HA 0.409 4.754 4.340 0.008 0.000 0.261 782 L C -1.745 175.054 176.870 -0.118 0.000 1.232 782 L CA -0.518 54.250 54.840 -0.120 0.000 0.892 782 L CB 0.888 42.862 42.059 -0.141 0.000 1.085 782 L HN -0.057 nan 8.230 nan 0.000 0.491 783 I N 4.216 124.710 120.570 -0.127 0.000 2.382 783 I HA 0.399 4.574 4.170 0.008 0.000 0.286 783 I C -0.629 175.487 176.117 -0.003 0.000 1.002 783 I CA -0.506 60.724 61.300 -0.118 0.000 1.135 783 I CB 1.568 39.456 38.000 -0.186 0.000 1.288 783 I HN 0.280 nan 8.210 nan 0.000 0.448 784 L N 7.039 128.289 121.223 0.046 0.000 2.265 784 L HA 0.434 4.779 4.340 0.008 0.000 0.289 784 L C 0.029 176.940 176.870 0.069 0.000 1.033 784 L CA -0.602 54.290 54.840 0.088 0.000 0.814 784 L CB 0.725 42.890 42.059 0.176 0.000 1.203 784 L HN 0.676 nan 8.230 nan 0.000 0.423 785 N N 1.843 120.629 118.700 0.142 0.000 2.909 785 N HA 0.070 4.815 4.740 0.008 0.000 0.326 785 N C -0.130 175.540 175.510 0.266 0.000 1.368 785 N CA -0.843 52.340 53.050 0.221 0.000 0.797 785 N CB 0.043 38.614 38.487 0.141 0.000 1.150 785 N HN 0.457 nan 8.380 nan 0.000 0.550 786 E N 0.907 121.218 120.200 0.185 0.000 2.918 786 E HA -0.161 4.194 4.350 0.008 0.000 0.232 786 E C -0.366 176.279 176.600 0.076 0.000 1.073 786 E CA 0.068 56.532 56.400 0.106 0.000 0.949 786 E CB -0.141 29.588 29.700 0.048 0.000 0.937 786 E HN 0.159 nan 8.360 nan 0.000 0.536 787 Q N 3.308 123.152 119.800 0.073 0.000 2.431 787 Q HA -0.134 4.211 4.340 0.008 0.000 0.349 787 Q C 0.261 176.245 176.000 -0.027 0.000 1.119 787 Q CA 1.085 56.920 55.803 0.054 0.000 1.065 787 Q CB 0.360 29.067 28.738 -0.052 0.000 1.149 787 Q HN 0.512 nan 8.270 nan 0.000 0.403 791 E N 1.328 121.476 120.200 -0.088 0.000 2.102 791 E HA 0.511 4.866 4.350 0.008 0.000 0.263 791 E C -1.642 175.107 176.600 0.248 0.000 0.894 791 E CA -0.047 56.409 56.400 0.094 0.000 0.746 791 E CB 0.992 30.720 29.700 0.046 0.000 1.129 791 E HN 0.617 nan 8.360 nan 0.000 0.416 792 S N 1.606 117.529 115.700 0.372 0.000 2.669 792 S HA 0.193 4.668 4.470 0.008 0.000 0.266 792 S C 0.599 175.348 174.600 0.249 0.000 1.149 792 S CA -0.256 58.124 58.200 0.301 0.000 0.842 792 S CB 0.685 64.081 63.200 0.326 0.000 1.160 792 S HN 0.230 nan 8.310 nan 0.000 0.487 793 S N -0.291 115.533 115.700 0.207 0.000 2.383 793 S HA -0.102 4.373 4.470 0.008 0.000 0.229 793 S C 1.558 176.168 174.600 0.016 0.000 1.030 793 S CA 1.862 60.155 58.200 0.156 0.000 1.002 793 S CB -0.933 62.424 63.200 0.262 0.000 0.829 793 S HN 0.629 nan 8.310 nan 0.000 0.467 794 F N 1.300 121.178 119.950 -0.121 0.000 2.091 794 F HA -0.164 4.366 4.527 0.006 0.000 0.299 794 F C 1.692 177.239 175.800 -0.421 0.000 1.103 794 F CA 1.888 59.639 58.000 -0.415 0.000 1.228 794 F CB -0.696 38.025 39.000 -0.466 0.000 0.984 794 F HN 0.312 nan 8.300 nan 0.000 0.477 795 Y N -0.815 119.485 120.300 -0.000 0.000 2.457 795 Y HA -0.056 4.498 4.550 0.007 0.000 0.292 795 Y C 2.870 178.718 175.900 -0.086 0.000 1.125 795 Y CA 1.087 59.151 58.100 -0.060 0.000 1.254 795 Y CB -1.134 37.398 38.460 0.120 0.000 1.012 795 Y HN 0.162 nan 8.280 nan 0.000 0.555 796 S N -0.071 115.644 115.700 0.025 0.000 2.368 796 S HA -0.112 4.363 4.470 0.008 0.000 0.224 796 S C 1.978 176.521 174.600 -0.096 0.000 1.029 796 S CA 0.869 59.062 58.200 -0.011 0.000 0.988 796 S CB -0.268 62.933 63.200 0.001 0.000 0.838 796 S HN 0.305 nan 8.310 nan 0.000 0.462 797 L N 1.275 122.347 121.223 -0.252 0.000 2.141 797 L HA -0.049 4.296 4.340 0.008 0.000 0.209 797 L C 2.660 179.386 176.870 -0.241 0.000 1.094 797 L CA 1.136 55.795 54.840 -0.302 0.000 0.763 797 L CB -1.866 39.860 42.059 -0.554 0.000 0.908 797 L HN 0.491 nan 8.230 nan 0.000 0.437 798 C N -0.307 118.827 119.300 -0.276 0.000 2.425 798 C HA -0.163 4.302 4.460 0.008 0.000 0.277 798 C C 2.868 177.929 174.990 0.119 0.000 1.280 798 C CA 0.332 59.280 59.018 -0.116 0.000 1.744 798 C CB -0.844 26.842 27.740 -0.090 0.000 1.989 798 C HN 0.430 nan 8.230 nan 0.000 0.491 799 L N 0.173 121.486 121.223 0.151 0.000 2.201 799 L HA -0.114 4.231 4.340 0.008 0.000 0.212 799 L C 2.625 179.563 176.870 0.114 0.000 1.105 799 L CA 1.381 56.338 54.840 0.195 0.000 0.775 799 L CB -0.733 41.371 42.059 0.076 0.000 0.913 799 L HN 0.385 nan 8.230 nan 0.000 0.440 800 T N -0.607 113.965 114.554 0.031 0.000 2.770 800 T HA -0.149 4.206 4.350 0.008 0.000 0.263 800 T C 1.919 176.613 174.700 -0.010 0.000 1.039 800 T CA 1.188 63.287 62.100 -0.002 0.000 1.142 800 T CB -0.129 68.715 68.868 -0.039 0.000 0.868 800 T HN 0.206 nan 8.240 nan 0.000 0.435 801 M N -0.246 119.330 119.600 -0.040 0.000 2.202 801 M HA -0.088 4.397 4.480 0.008 0.000 0.262 801 M C 2.102 178.352 176.300 -0.083 0.000 1.063 801 M CA 1.307 56.549 55.300 -0.095 0.000 1.097 801 M CB -0.225 32.287 32.600 -0.146 0.000 1.382 801 M HN 0.342 nan 8.290 nan 0.000 0.413 802 W N 1.418 122.628 121.300 -0.151 0.000 2.525 802 W HA -0.133 4.531 4.660 0.007 0.000 0.259 802 W C 1.932 178.357 176.519 -0.156 0.000 1.253 802 W CA 1.264 58.518 57.345 -0.152 0.000 1.262 802 W CB -0.459 28.937 29.460 -0.107 0.000 1.122 802 W HN 0.396 nan 8.180 nan 0.000 0.607 803 Q N -0.255 119.602 119.800 0.095 0.000 2.124 803 Q HA -0.208 4.137 4.340 0.008 0.000 0.202 803 Q C 2.127 178.085 176.000 -0.069 0.000 0.977 803 Q CA 1.771 57.581 55.803 0.011 0.000 0.850 803 Q CB -0.366 28.367 28.738 -0.009 0.000 0.901 803 Q HN 0.308 nan 8.270 nan 0.000 0.429 804 I N 0.600 121.073 120.570 -0.163 0.000 2.233 804 I HA -0.173 4.002 4.170 0.008 0.000 0.243 804 I C -0.886 174.850 176.117 -0.635 0.000 1.093 804 I CA 0.703 61.779 61.300 -0.373 0.000 1.380 804 I CB -1.232 36.521 38.000 -0.413 0.000 1.067 804 I HN 0.113 nan 8.210 nan 0.000 0.413 805 P HA -0.176 nan 4.420 nan 0.000 0.216 805 P C 1.424 178.634 177.300 -0.150 0.000 1.150 805 P CA 1.352 64.234 63.100 -0.364 0.000 0.837 805 P CB -0.118 31.458 31.700 -0.206 0.000 0.786 806 Q N -0.394 119.380 119.800 -0.043 0.000 2.119 806 Q HA -0.140 4.205 4.340 0.008 0.000 0.201 806 Q C 2.020 177.999 176.000 -0.036 0.000 0.972 806 Q CA 1.136 56.935 55.803 -0.006 0.000 0.847 806 Q CB -0.701 28.044 28.738 0.010 0.000 0.903 806 Q HN 0.349 nan 8.270 nan 0.000 0.433 807 E N 0.136 120.304 120.200 -0.053 0.000 2.150 807 E HA -0.053 4.302 4.350 0.008 0.000 0.193 807 E C 1.926 178.576 176.600 0.082 0.000 0.985 807 E CA 0.567 56.973 56.400 0.011 0.000 0.814 807 E CB -0.217 29.505 29.700 0.036 0.000 0.752 807 E HN 0.438 nan 8.360 nan 0.000 0.466 808 F N 0.180 119.949 119.950 -0.301 0.000 2.146 808 F HA -0.180 4.353 4.527 0.009 0.000 0.298 808 F C 2.441 177.762 175.800 -0.798 0.000 1.096 808 F CA 0.276 57.903 58.000 -0.622 0.000 1.275 808 F CB -0.060 38.402 39.000 -0.897 0.000 1.008 808 F HN -0.112 nan 8.300 nan 0.000 0.480 809 V N 0.530 120.258 119.914 -0.310 0.000 2.295 809 V HA -0.334 3.791 4.120 0.008 0.000 0.246 809 V C 2.313 178.391 176.094 -0.028 0.000 1.049 809 V CA 1.976 64.237 62.300 -0.065 0.000 1.024 809 V CB -0.631 31.227 31.823 0.058 0.000 0.648 809 V HN 0.266 nan 8.190 nan 0.000 0.447 810 K N -0.136 120.246 120.400 -0.030 0.000 2.026 810 K HA -0.147 4.178 4.320 0.008 0.000 0.208 810 K C 2.056 178.649 176.600 -0.011 0.000 1.048 810 K CA 1.694 57.975 56.287 -0.010 0.000 0.929 810 K CB -0.182 32.316 32.500 -0.004 0.000 0.713 810 K HN 0.394 nan 8.250 nan 0.000 0.439 811 L N 0.704 121.911 121.223 -0.026 0.000 2.418 811 L HA 0.001 4.346 4.340 0.008 0.000 0.218 811 L C 0.218 177.068 176.870 -0.033 0.000 1.125 811 L CA 0.352 55.179 54.840 -0.022 0.000 0.835 811 L CB -0.073 41.974 42.059 -0.019 0.000 0.953 811 L HN 0.323 nan 8.230 nan 0.000 0.454 812 Q N 0.078 119.841 119.800 -0.061 0.000 2.459 812 Q HA -0.151 4.194 4.340 0.008 0.000 0.322 812 Q C -0.427 175.579 176.000 0.011 0.000 1.427 812 Q CA -0.145 55.666 55.803 0.014 0.000 0.861 812 Q CB -1.959 26.814 28.738 0.058 0.000 1.137 812 Q HN 0.208 nan 8.270 nan 0.000 0.394 813 V N 1.684 121.516 119.914 -0.137 0.000 2.599 813 V HA 0.060 4.185 4.120 0.008 0.000 0.300 813 V C 1.247 177.437 176.094 0.160 0.000 1.034 813 V CA 0.777 63.017 62.300 -0.099 0.000 1.115 813 V CB 1.181 32.737 31.823 -0.444 0.000 0.934 813 V HN 0.553 nan 8.190 nan 0.000 0.485 814 S N 3.686 119.468 115.700 0.136 0.000 2.632 814 S HA 0.162 4.637 4.470 0.008 0.000 0.267 814 S C 0.876 175.618 174.600 0.236 0.000 1.276 814 S CA -0.303 58.014 58.200 0.195 0.000 0.998 814 S CB 1.191 64.455 63.200 0.108 0.000 0.953 814 S HN 0.750 nan 8.310 nan 0.000 0.547 815 Q N 0.127 120.086 119.800 0.266 0.000 2.170 815 Q HA -0.174 4.171 4.340 0.008 0.000 0.203 815 Q C 1.480 177.479 176.000 -0.001 0.000 0.976 815 Q CA 1.722 57.554 55.803 0.048 0.000 0.858 815 Q CB -0.186 28.635 28.738 0.138 0.000 0.907 815 Q HN 0.854 nan 8.270 nan 0.000 0.433 816 E N 0.615 120.844 120.200 0.047 0.000 2.077 816 E HA -0.184 4.171 4.350 0.008 0.000 0.193 816 E C 1.739 178.354 176.600 0.026 0.000 0.989 816 E CA 1.466 57.888 56.400 0.037 0.000 0.800 816 E CB 0.014 29.741 29.700 0.045 0.000 0.746 816 E HN 0.410 nan 8.360 nan 0.000 0.452 817 E N -0.273 119.945 120.200 0.030 0.000 2.047 817 E HA -0.167 4.188 4.350 0.008 0.000 0.191 817 E C 1.828 178.424 176.600 -0.007 0.000 0.987 817 E CA 0.904 57.312 56.400 0.015 0.000 0.799 817 E CB -0.241 29.464 29.700 0.008 0.000 0.752 817 E HN 0.220 nan 8.360 nan 0.000 0.449 818 F N 1.621 121.440 119.950 -0.219 0.000 2.091 818 F HA -0.222 4.309 4.527 0.008 0.000 0.299 818 F C 1.843 177.545 175.800 -0.164 0.000 1.103 818 F CA 1.410 59.225 58.000 -0.309 0.000 1.228 818 F CB -0.184 38.323 39.000 -0.822 0.000 0.984 818 F HN -0.078 nan 8.300 nan 0.000 0.477 819 L N -0.755 120.298 121.223 -0.284 0.000 2.046 819 L HA -0.278 4.067 4.340 0.008 0.000 0.208 819 L C 2.599 179.373 176.870 -0.160 0.000 1.077 819 L CA 1.357 56.033 54.840 -0.273 0.000 0.747 819 L CB -1.039 40.983 42.059 -0.062 0.000 0.896 819 L HN 0.289 nan 8.230 nan 0.000 0.432 820 C N -0.676 118.588 119.300 -0.060 0.000 2.457 820 C HA -0.101 4.364 4.460 0.008 0.000 0.278 820 C C 2.838 177.791 174.990 -0.061 0.000 1.309 820 C CA 0.443 59.474 59.018 0.022 0.000 1.735 820 C CB -0.605 27.188 27.740 0.089 0.000 1.992 820 C HN 0.487 nan 8.230 nan 0.000 0.493 821 M N 0.755 120.290 119.600 -0.109 0.000 2.213 821 M HA -0.167 4.318 4.480 0.008 0.000 0.263 821 M C 2.270 178.370 176.300 -0.333 0.000 1.062 821 M CA 1.551 56.757 55.300 -0.157 0.000 1.105 821 M CB -0.454 32.142 32.600 -0.007 0.000 1.385 821 M HN 0.359 nan 8.290 nan 0.000 0.417 822 K N 0.385 120.569 120.400 -0.359 0.000 2.097 822 K HA -0.104 4.221 4.320 0.008 0.000 0.205 822 K C 1.618 178.081 176.600 -0.228 0.000 1.050 822 K CA 1.136 57.171 56.287 -0.419 0.000 0.938 822 K CB 0.066 32.246 32.500 -0.532 0.000 0.718 822 K HN 0.127 nan 8.250 nan 0.000 0.442 823 V N 1.532 121.346 119.914 -0.166 0.000 2.358 823 V HA -0.227 3.898 4.120 0.008 0.000 0.246 823 V C 2.207 178.190 176.094 -0.185 0.000 1.047 823 V CA 1.512 63.685 62.300 -0.211 0.000 1.035 823 V CB -0.391 31.028 31.823 -0.674 0.000 0.658 823 V HN 0.303 nan 8.190 nan 0.000 0.452 824 L N -0.822 120.314 121.223 -0.144 0.000 2.131 824 L HA -0.177 4.169 4.340 0.008 0.000 0.210 824 L C 2.421 179.263 176.870 -0.047 0.000 1.092 824 L CA 1.303 56.122 54.840 -0.034 0.000 0.759 824 L CB -0.507 41.593 42.059 0.068 0.000 0.903 824 L HN 0.301 nan 8.230 nan 0.000 0.435 825 L N -0.422 120.693 121.223 -0.180 0.000 2.046 825 L HA -0.245 4.100 4.340 0.008 0.000 0.208 825 L C 2.596 179.437 176.870 -0.048 0.000 1.077 825 L CA 1.212 55.927 54.840 -0.208 0.000 0.747 825 L CB -0.238 41.550 42.059 -0.452 0.000 0.896 825 L HN 0.291 nan 8.230 nan 0.000 0.432 826 L N -0.050 121.167 121.223 -0.009 0.000 2.079 826 L HA -0.191 4.154 4.340 0.008 0.000 0.210 826 L C 1.722 178.706 176.870 0.189 0.000 1.081 826 L CA 1.754 56.652 54.840 0.097 0.000 0.752 826 L CB -0.217 41.893 42.059 0.086 0.000 0.896 826 L HN 0.170 nan 8.230 nan 0.000 0.433 827 L N -0.176 121.154 121.223 0.178 0.000 2.728 827 L HA 0.176 4.521 4.340 0.008 0.000 0.235 827 L C 1.005 178.072 176.870 0.329 0.000 1.197 827 L CA -0.107 54.937 54.840 0.339 0.000 0.992 827 L CB -0.617 41.547 42.059 0.174 0.000 1.263 827 L HN 0.203 nan 8.230 nan 0.000 0.484 828 N N -0.013 118.827 118.700 0.233 0.000 2.280 828 N HA 0.056 4.802 4.740 0.008 0.000 0.192 828 N C -0.377 175.309 175.510 0.294 0.000 1.109 828 N CA 0.314 53.487 53.050 0.206 0.000 0.855 828 N CB 0.607 39.145 38.487 0.085 0.000 0.974 828 N HN 0.090 nan 8.380 nan 0.000 0.482 829 T N 0.334 115.067 114.554 0.298 0.000 2.993 829 T HA 0.510 4.865 4.350 0.008 0.000 0.312 829 T C -0.462 174.407 174.700 0.281 0.000 1.115 829 T CA -0.707 61.543 62.100 0.250 0.000 1.027 829 T CB 1.801 70.803 68.868 0.222 0.000 1.116 829 T HN 0.103 nan 8.240 nan 0.000 0.464 830 I N -0.650 120.020 120.570 0.167 0.000 3.042 830 I HA 0.811 4.986 4.170 0.008 0.000 0.310 830 I C -3.127 173.111 176.117 0.202 0.000 1.117 830 I CA -3.486 57.866 61.300 0.087 0.000 1.003 830 I CB 2.175 40.064 38.000 -0.185 0.000 1.228 830 I HN 0.283 nan 8.210 nan 0.000 0.443 831 P HA 0.203 nan 4.420 nan 0.000 0.270 831 P C 0.750 178.065 177.300 0.024 0.000 1.223 831 P CA -0.273 62.903 63.100 0.126 0.000 0.785 831 P CB 0.713 32.445 31.700 0.053 0.000 0.923 832 L N 1.219 122.449 121.223 0.011 0.000 2.042 832 L HA -0.192 4.153 4.340 0.008 0.000 0.210 832 L C 2.079 178.937 176.870 -0.019 0.000 1.076 832 L CA 1.663 56.496 54.840 -0.012 0.000 0.749 832 L CB -0.790 41.260 42.059 -0.015 0.000 0.893 832 L HN 0.543 nan 8.230 nan 0.000 0.432 833 E N 0.969 121.156 120.200 -0.022 0.000 2.511 833 E HA 0.079 4.434 4.350 0.008 0.000 0.196 833 E C 0.917 177.488 176.600 -0.049 0.000 1.066 833 E CA 0.760 57.140 56.400 -0.033 0.000 0.871 833 E CB -0.217 29.462 29.700 -0.036 0.000 0.863 833 E HN 0.386 nan 8.360 nan 0.000 0.520 834 G N 0.745 109.511 108.800 -0.056 0.000 2.782 834 G HA2 -0.245 3.720 3.960 0.008 0.000 0.228 834 G HA3 -0.245 3.720 3.960 0.008 0.000 0.228 834 G C -0.528 174.291 174.900 -0.135 0.000 1.372 834 G CA -0.153 44.892 45.100 -0.092 0.000 0.862 834 G HN 0.226 nan 8.290 nan 0.000 0.547 835 L N 0.335 121.445 121.223 -0.190 0.000 2.399 835 L HA 0.472 4.817 4.340 0.008 0.000 0.265 835 L C 2.247 179.015 176.870 -0.170 0.000 1.089 835 L CA -1.034 53.674 54.840 -0.220 0.000 0.802 835 L CB 0.972 42.838 42.059 -0.322 0.000 1.180 835 L HN 0.724 nan 8.230 nan 0.000 0.454 836 R N 0.074 120.448 120.500 -0.211 0.000 2.081 836 R HA -0.043 4.302 4.340 0.008 0.000 0.235 836 R C 0.559 176.784 176.300 -0.124 0.000 1.131 836 R CA 1.103 57.063 56.100 -0.234 0.000 0.960 836 R CB -0.220 29.767 30.300 -0.520 0.000 0.856 836 R HN 0.501 nan 8.270 nan 0.000 0.436 837 S N 1.538 117.191 115.700 -0.077 0.000 2.979 837 S HA 0.065 4.540 4.470 0.008 0.000 0.210 837 S C 0.764 175.387 174.600 0.037 0.000 1.364 837 S CA -0.319 57.880 58.200 -0.002 0.000 1.208 837 S CB 1.025 64.242 63.200 0.028 0.000 1.167 837 S HN 0.164 nan 8.310 nan 0.000 0.519 838 Q N 1.951 121.762 119.800 0.017 0.000 2.135 838 Q HA -0.117 4.228 4.340 0.008 0.000 0.204 838 Q C 1.806 177.894 176.000 0.146 0.000 0.981 838 Q CA 2.143 57.993 55.803 0.077 0.000 0.856 838 Q CB -0.722 28.031 28.738 0.026 0.000 0.902 838 Q HN 0.529 nan 8.270 nan 0.000 0.425 839 T N 0.149 114.751 114.554 0.081 0.000 2.674 839 T HA -0.175 4.180 4.350 0.008 0.000 0.265 839 T C 1.708 176.450 174.700 0.071 0.000 1.039 839 T CA 1.504 63.643 62.100 0.065 0.000 1.150 839 T CB -0.289 68.600 68.868 0.035 0.000 0.864 839 T HN 0.379 nan 8.240 nan 0.000 0.427 840 Q N -0.121 119.722 119.800 0.071 0.000 2.096 840 Q HA -0.091 4.254 4.340 0.008 0.000 0.204 840 Q C 1.992 178.048 176.000 0.094 0.000 0.982 840 Q CA 1.536 57.377 55.803 0.063 0.000 0.850 840 Q CB -0.375 28.393 28.738 0.049 0.000 0.901 840 Q HN 0.591 nan 8.270 nan 0.000 0.422 841 F N 1.225 121.173 119.950 -0.004 0.000 2.134 841 F HA -0.226 4.306 4.527 0.009 0.000 0.299 841 F C 1.998 177.817 175.800 0.032 0.000 1.097 841 F CA 1.561 59.567 58.000 0.011 0.000 1.264 841 F CB 0.143 39.140 39.000 -0.005 0.000 1.001 841 F HN -0.008 nan 8.300 nan 0.000 0.479 842 E N 0.466 120.656 120.200 -0.016 0.000 2.072 842 E HA -0.185 4.170 4.350 0.008 0.000 0.191 842 E C 2.074 178.605 176.600 -0.115 0.000 0.985 842 E CA 1.690 58.030 56.400 -0.100 0.000 0.801 842 E CB -0.150 29.571 29.700 0.035 0.000 0.750 842 E HN 0.563 nan 8.360 nan 0.000 0.452 843 E N -0.192 119.975 120.200 -0.054 0.000 2.072 843 E HA -0.193 4.162 4.350 0.008 0.000 0.191 843 E C 2.055 178.624 176.600 -0.051 0.000 0.985 843 E CA 1.048 57.423 56.400 -0.042 0.000 0.801 843 E CB -0.150 29.540 29.700 -0.018 0.000 0.750 843 E HN 0.303 nan 8.360 nan 0.000 0.452 844 M N 0.661 120.232 119.600 -0.049 0.000 2.086 844 M HA -0.185 4.300 4.480 0.008 0.000 0.261 844 M C 2.289 178.621 176.300 0.053 0.000 1.067 844 M CA 1.500 56.817 55.300 0.029 0.000 1.116 844 M CB 0.058 32.702 32.600 0.074 0.000 1.348 844 M HN -0.063 nan 8.290 nan 0.000 0.407 845 R N -0.579 119.821 120.500 -0.166 0.000 2.083 845 R HA -0.138 4.207 4.340 0.008 0.000 0.237 845 R C 2.225 178.526 176.300 0.002 0.000 1.137 845 R CA 2.045 58.061 56.100 -0.140 0.000 0.951 845 R CB -0.479 29.590 30.300 -0.386 0.000 0.851 845 R HN 0.404 nan 8.270 nan 0.000 0.434 846 S N 0.149 115.828 115.700 -0.034 0.000 2.382 846 S HA -0.112 4.363 4.470 0.008 0.000 0.228 846 S C 1.982 176.582 174.600 0.000 0.000 1.027 846 S CA 1.417 59.618 58.200 0.002 0.000 0.991 846 S CB -0.068 63.120 63.200 -0.021 0.000 0.823 846 S HN 0.295 nan 8.310 nan 0.000 0.469 847 S N 0.182 115.856 115.700 -0.044 0.000 2.368 847 S HA -0.048 4.427 4.470 0.008 0.000 0.225 847 S C 1.530 176.020 174.600 -0.185 0.000 1.030 847 S CA 1.112 59.224 58.200 -0.146 0.000 0.999 847 S CB -0.339 62.710 63.200 -0.251 0.000 0.844 847 S HN 0.575 nan 8.310 nan 0.000 0.459 848 Y N 1.087 121.387 120.300 0.001 0.000 2.420 848 Y HA 0.212 4.767 4.550 0.009 0.000 0.292 848 Y C 1.961 177.895 175.900 0.057 0.000 1.119 848 Y CA 0.062 58.173 58.100 0.018 0.000 1.229 848 Y CB -0.362 38.102 38.460 0.007 0.000 1.026 848 Y HN 0.194 nan 8.280 nan 0.000 0.554 849 I N -0.344 120.356 120.570 0.217 0.000 2.226 849 I HA -0.322 3.853 4.170 0.008 0.000 0.245 849 I C 2.346 178.562 176.117 0.165 0.000 1.100 849 I CA 1.372 62.820 61.300 0.246 0.000 1.374 849 I CB -0.325 37.850 38.000 0.291 0.000 1.057 849 I HN 0.129 nan 8.210 nan 0.000 0.413 850 R N 0.299 120.842 120.500 0.071 0.000 2.096 850 R HA -0.205 4.140 4.340 0.008 0.000 0.235 850 R C 2.197 178.507 176.300 0.017 0.000 1.127 850 R CA 1.362 57.470 56.100 0.013 0.000 0.968 850 R CB -0.213 30.069 30.300 -0.030 0.000 0.861 850 R HN 0.234 nan 8.270 nan 0.000 0.440 851 E N 0.728 120.938 120.200 0.017 0.000 2.152 851 E HA -0.127 4.228 4.350 0.008 0.000 0.192 851 E C 1.673 178.317 176.600 0.073 0.000 0.983 851 E CA 0.476 56.889 56.400 0.022 0.000 0.818 851 E CB -0.072 29.625 29.700 -0.006 0.000 0.758 851 E HN 0.081 nan 8.360 nan 0.000 0.467 852 L N 0.339 121.632 121.223 0.116 0.000 2.046 852 L HA -0.064 4.281 4.340 0.008 0.000 0.208 852 L C 1.903 178.855 176.870 0.137 0.000 1.077 852 L CA 1.601 56.514 54.840 0.121 0.000 0.747 852 L CB -0.449 41.688 42.059 0.131 0.000 0.896 852 L HN 0.214 nan 8.230 nan 0.000 0.432 853 I N -0.574 120.081 120.570 0.142 0.000 2.226 853 I HA -0.314 3.861 4.170 0.008 0.000 0.245 853 I C 2.425 178.568 176.117 0.045 0.000 1.100 853 I CA 1.333 62.682 61.300 0.083 0.000 1.374 853 I CB -0.432 37.550 38.000 -0.031 0.000 1.057 853 I HN 0.257 nan 8.210 nan 0.000 0.413 854 K N 0.984 121.403 120.400 0.032 0.000 2.063 854 K HA -0.168 4.157 4.320 0.008 0.000 0.208 854 K C 2.313 178.933 176.600 0.033 0.000 1.048 854 K CA 1.563 57.863 56.287 0.022 0.000 0.928 854 K CB -0.318 32.189 32.500 0.011 0.000 0.713 854 K HN 0.321 nan 8.250 nan 0.000 0.442 855 A N 1.642 124.490 122.820 0.046 0.000 1.883 855 A HA -0.178 4.148 4.320 0.008 0.000 0.217 855 A C 2.141 179.754 177.584 0.049 0.000 1.186 855 A CA 1.444 53.510 52.037 0.047 0.000 0.624 855 A CB -0.659 18.372 19.000 0.051 0.000 0.822 855 A HN 0.198 nan 8.150 nan 0.000 0.444 856 I N -0.267 120.341 120.570 0.063 0.000 2.286 856 I HA -0.200 3.975 4.170 0.008 0.000 0.248 856 I C 2.547 178.693 176.117 0.049 0.000 1.115 856 I CA 1.067 62.407 61.300 0.066 0.000 1.392 856 I CB -0.444 37.618 38.000 0.105 0.000 1.065 856 I HN 0.409 nan 8.210 nan 0.000 0.418 857 G N 0.617 109.441 108.800 0.039 0.000 2.509 857 G HA2 -0.122 3.843 3.960 0.008 0.000 0.218 857 G HA3 -0.122 3.843 3.960 0.008 0.000 0.218 857 G C 1.641 176.555 174.900 0.023 0.000 1.124 857 G CA 0.150 45.266 45.100 0.026 0.000 0.776 857 G HN 0.295 nan 8.290 nan 0.000 0.547 858 L N -0.807 120.432 121.223 0.027 0.000 2.275 858 L HA 0.113 4.458 4.340 0.008 0.000 0.215 858 L C 1.878 178.763 176.870 0.024 0.000 1.119 858 L CA 0.638 55.492 54.840 0.025 0.000 0.790 858 L CB -0.121 41.956 42.059 0.029 0.000 0.919 858 L HN 0.124 nan 8.230 nan 0.000 0.443 862 G N 0.499 109.306 108.800 0.012 0.000 3.069 862 G HA2 0.247 4.212 3.960 0.008 0.000 0.686 862 G HA3 0.247 4.212 3.960 0.008 0.000 0.686 862 G C 0.640 175.547 174.900 0.012 0.000 1.161 862 G CA 0.145 45.252 45.100 0.011 0.000 0.804 862 G HN 1.954 nan 8.290 nan 0.000 0.608 863 V N 0.539 120.458 119.914 0.007 0.000 2.490 863 V HA -0.109 4.016 4.120 0.008 0.000 0.250 863 V C 2.464 178.565 176.094 0.012 0.000 1.061 863 V CA 2.516 64.819 62.300 0.005 0.000 1.064 863 V CB -0.832 30.991 31.823 -0.001 0.000 0.670 863 V HN 1.122 nan 8.190 nan 0.000 0.461 864 V N -0.204 119.719 119.914 0.014 0.000 2.500 864 V HA -0.073 4.052 4.120 0.008 0.000 0.243 864 V C 2.768 178.880 176.094 0.029 0.000 1.039 864 V CA 1.861 64.172 62.300 0.018 0.000 1.053 864 V CB -0.135 31.694 31.823 0.010 0.000 0.695 864 V HN 0.586 nan 8.190 nan 0.000 0.463 865 S N 0.895 116.612 115.700 0.028 0.000 2.371 865 S HA -0.164 4.311 4.470 0.008 0.000 0.224 865 S C 2.314 176.947 174.600 0.055 0.000 1.029 865 S CA 1.890 60.112 58.200 0.036 0.000 0.978 865 S CB -0.312 62.904 63.200 0.028 0.000 0.833 865 S HN 0.775 nan 8.310 nan 0.000 0.466 866 S N -0.003 115.728 115.700 0.052 0.000 2.423 866 S HA -0.010 4.466 4.470 0.008 0.000 0.231 866 S C 1.995 176.660 174.600 0.109 0.000 1.014 866 S CA 1.450 59.692 58.200 0.070 0.000 0.965 866 S CB -0.648 62.579 63.200 0.045 0.000 0.785 866 S HN 0.420 nan 8.310 nan 0.000 0.495 867 S N 1.043 116.798 115.700 0.091 0.000 2.395 867 S HA -0.004 4.471 4.470 0.008 0.000 0.225 867 S C 2.113 176.833 174.600 0.199 0.000 1.027 867 S CA 0.855 59.131 58.200 0.128 0.000 0.965 867 S CB -0.429 62.813 63.200 0.069 0.000 0.812 867 S HN 0.670 nan 8.310 nan 0.000 0.482 868 Q N 0.434 120.315 119.800 0.134 0.000 2.084 868 Q HA -0.096 4.249 4.340 0.008 0.000 0.202 868 Q C 2.340 178.448 176.000 0.180 0.000 0.978 868 Q CA 1.586 57.469 55.803 0.133 0.000 0.844 868 Q CB -0.165 28.610 28.738 0.063 0.000 0.898 868 Q HN 0.432 nan 8.270 nan 0.000 0.426 869 R N -0.299 120.289 120.500 0.146 0.000 2.092 869 R HA -0.151 4.194 4.340 0.008 0.000 0.231 869 R C 1.963 178.343 176.300 0.133 0.000 1.119 869 R CA 1.090 57.261 56.100 0.119 0.000 0.970 869 R CB -0.237 30.117 30.300 0.089 0.000 0.864 869 R HN 0.241 nan 8.270 nan 0.000 0.440 870 F N 0.122 120.102 119.950 0.050 0.000 2.134 870 F HA -0.236 4.297 4.527 0.009 0.000 0.299 870 F C 1.912 177.742 175.800 0.050 0.000 1.097 870 F CA 1.664 59.676 58.000 0.021 0.000 1.264 870 F CB -0.515 38.502 39.000 0.028 0.000 1.001 870 F HN 0.082 nan 8.300 nan 0.000 0.479 871 Y N 1.230 121.625 120.300 0.159 0.000 2.128 871 Y HA -0.314 4.241 4.550 0.008 0.000 0.284 871 Y C 2.513 178.377 175.900 -0.061 0.000 1.154 871 Y CA 2.382 60.526 58.100 0.074 0.000 1.149 871 Y CB -0.703 37.781 38.460 0.040 0.000 0.976 871 Y HN 0.197 nan 8.280 nan 0.000 0.505 872 Q N -0.213 119.632 119.800 0.076 0.000 2.124 872 Q HA -0.172 4.174 4.340 0.008 0.000 0.202 872 Q C 2.301 178.224 176.000 -0.128 0.000 0.977 872 Q CA 1.878 57.680 55.803 -0.001 0.000 0.850 872 Q CB -0.158 28.622 28.738 0.071 0.000 0.901 872 Q HN 0.530 nan 8.270 nan 0.000 0.429 873 L N -0.018 121.097 121.223 -0.180 0.000 2.095 873 L HA -0.108 4.237 4.340 0.008 0.000 0.204 873 L C 2.641 179.299 176.870 -0.353 0.000 1.080 873 L CA 1.486 56.198 54.840 -0.214 0.000 0.759 873 L CB -0.678 41.257 42.059 -0.206 0.000 0.914 873 L HN 0.369 nan 8.230 nan 0.000 0.439 874 T N -2.948 111.237 114.554 -0.615 0.000 2.951 874 T HA -0.169 4.186 4.350 0.008 0.000 0.268 874 T C 1.810 176.315 174.700 -0.326 0.000 1.073 874 T CA 0.897 62.509 62.100 -0.814 0.000 1.134 874 T CB -0.091 67.912 68.868 -1.443 0.000 0.884 874 T HN -0.014 nan 8.240 nan 0.000 0.479 875 K N 1.217 121.451 120.400 -0.276 0.000 2.148 875 K HA 0.205 4.530 4.320 0.008 0.000 0.204 875 K C 2.105 178.649 176.600 -0.094 0.000 1.050 875 K CA 0.730 56.889 56.287 -0.214 0.000 0.942 875 K CB -0.816 31.366 32.500 -0.530 0.000 0.724 875 K HN 0.458 nan 8.250 nan 0.000 0.446 876 L N 0.168 121.339 121.223 -0.087 0.000 2.046 876 L HA -0.146 4.199 4.340 0.008 0.000 0.208 876 L C 1.897 178.771 176.870 0.008 0.000 1.077 876 L CA 1.286 56.128 54.840 0.004 0.000 0.747 876 L CB -0.172 41.933 42.059 0.077 0.000 0.896 876 L HN 0.214 nan 8.230 nan 0.000 0.432 877 L N -0.353 120.843 121.223 -0.045 0.000 2.017 877 L HA -0.248 4.097 4.340 0.008 0.000 0.208 877 L C 2.283 179.110 176.870 -0.072 0.000 1.073 877 L CA 1.384 56.176 54.840 -0.080 0.000 0.745 877 L CB -0.816 41.194 42.059 -0.081 0.000 0.894 877 L HN 0.300 nan 8.230 nan 0.000 0.432 878 D N 0.160 120.587 120.400 0.045 0.000 2.106 878 D HA -0.190 4.455 4.640 0.008 0.000 0.191 878 D C 1.895 178.241 176.300 0.076 0.000 0.997 878 D CA 1.227 55.299 54.000 0.120 0.000 0.834 878 D CB -0.419 40.488 40.800 0.179 0.000 0.956 878 D HN 0.221 nan 8.370 nan 0.000 0.448 879 N N 0.174 118.898 118.700 0.040 0.000 2.443 879 N HA -0.082 4.663 4.740 0.008 0.000 0.184 879 N C 1.864 177.381 175.510 0.012 0.000 1.037 879 N CA 0.189 53.261 53.050 0.036 0.000 0.896 879 N CB -0.234 38.268 38.487 0.024 0.000 0.959 879 N HN 0.285 nan 8.380 nan 0.000 0.442 880 L N 0.068 121.263 121.223 -0.047 0.000 2.141 880 L HA -0.135 4.210 4.340 0.008 0.000 0.209 880 L C 2.130 178.952 176.870 -0.079 0.000 1.094 880 L CA 0.817 55.608 54.840 -0.081 0.000 0.763 880 L CB -0.374 41.603 42.059 -0.135 0.000 0.908 880 L HN 0.261 nan 8.230 nan 0.000 0.437 881 H N 0.057 119.122 119.070 -0.008 0.000 2.319 881 H HA -0.200 4.360 4.556 0.008 0.000 0.297 881 H C 1.833 177.150 175.328 -0.018 0.000 1.097 881 H CA 1.737 57.778 56.048 -0.012 0.000 1.285 881 H CB -0.180 29.585 29.762 0.005 0.000 1.368 881 H HN 0.352 nan 8.280 nan 0.000 0.495 882 D N 0.536 121.010 120.400 0.125 0.000 2.144 882 D HA -0.108 4.537 4.640 0.008 0.000 0.200 882 D C 2.503 178.817 176.300 0.024 0.000 0.978 882 D CA 0.326 54.364 54.000 0.064 0.000 0.833 882 D CB -0.322 40.511 40.800 0.055 0.000 0.961 882 D HN 0.259 nan 8.370 nan 0.000 0.470 883 L N 0.551 121.776 121.223 0.003 0.000 2.027 883 L HA -0.146 4.199 4.340 0.008 0.000 0.206 883 L C 2.282 179.113 176.870 -0.065 0.000 1.074 883 L CA 0.870 55.694 54.840 -0.028 0.000 0.745 883 L CB -0.042 41.996 42.059 -0.035 0.000 0.898 883 L HN -0.139 nan 8.230 nan 0.000 0.433 884 V N 0.061 119.915 119.914 -0.100 0.000 2.626 884 V HA -0.288 3.837 4.120 0.008 0.000 0.252 884 V C 2.490 178.414 176.094 -0.284 0.000 1.067 884 V CA 1.875 64.034 62.300 -0.236 0.000 1.081 884 V CB -0.607 31.055 31.823 -0.268 0.000 0.686 884 V HN 0.463 nan 8.190 nan 0.000 0.468 885 K N -0.056 120.292 120.400 -0.087 0.000 2.057 885 K HA -0.229 4.096 4.320 0.008 0.000 0.207 885 K C 2.244 178.872 176.600 0.047 0.000 1.049 885 K CA 1.615 57.916 56.287 0.023 0.000 0.931 885 K CB -0.104 32.430 32.500 0.057 0.000 0.714 885 K HN 0.537 nan 8.250 nan 0.000 0.440 886 Q N 0.263 120.074 119.800 0.019 0.000 2.124 886 Q HA -0.147 4.198 4.340 0.008 0.000 0.202 886 Q C 2.206 178.245 176.000 0.065 0.000 0.977 886 Q CA 1.360 57.189 55.803 0.043 0.000 0.850 886 Q CB -0.057 28.689 28.738 0.014 0.000 0.901 886 Q HN 0.370 nan 8.270 nan 0.000 0.429 887 L N -0.721 120.502 121.223 0.000 0.000 2.072 887 L HA -0.163 4.182 4.340 0.008 0.000 0.205 887 L C 2.185 179.141 176.870 0.144 0.000 1.079 887 L CA 1.251 56.103 54.840 0.021 0.000 0.752 887 L CB -0.631 41.368 42.059 -0.099 0.000 0.906 887 L HN 0.326 nan 8.230 nan 0.000 0.436 888 H N -0.603 118.525 119.070 0.097 0.000 2.319 888 H HA -0.228 4.332 4.556 0.007 0.000 0.299 888 H C 2.156 177.560 175.328 0.127 0.000 1.092 888 H CA 1.260 57.377 56.048 0.115 0.000 1.302 888 H CB 0.119 29.933 29.762 0.087 0.000 1.373 888 H HN 0.118 nan 8.280 nan 0.000 0.497 889 L N 0.361 121.734 121.223 0.249 0.000 1.989 889 L HA -0.240 4.105 4.340 0.008 0.000 0.211 889 L C 2.207 179.194 176.870 0.195 0.000 1.071 889 L CA 1.699 56.648 54.840 0.183 0.000 0.749 889 L CB -0.964 41.184 42.059 0.148 0.000 0.890 889 L HN 0.257 nan 8.230 nan 0.000 0.431 890 Y N -0.806 119.562 120.300 0.113 0.000 2.165 890 Y HA -0.333 4.223 4.550 0.009 0.000 0.286 890 Y C 2.842 178.844 175.900 0.170 0.000 1.155 890 Y CA 2.056 60.228 58.100 0.119 0.000 1.164 890 Y CB -0.691 37.823 38.460 0.089 0.000 0.978 890 Y HN 0.486 nan 8.280 nan 0.000 0.513 891 C N -0.208 119.265 119.300 0.288 0.000 2.432 891 C HA -0.172 4.293 4.460 0.008 0.000 0.277 891 C C 2.675 177.785 174.990 0.200 0.000 1.249 891 C CA 1.372 60.562 59.018 0.286 0.000 1.725 891 C CB -1.638 26.322 27.740 0.367 0.000 2.028 891 C HN 0.712 nan 8.230 nan 0.000 0.477 892 L N 2.040 123.354 121.223 0.152 0.000 2.056 892 L HA -0.027 4.318 4.340 0.008 0.000 0.207 892 L C 2.226 179.151 176.870 0.090 0.000 1.078 892 L CA 2.024 56.931 54.840 0.111 0.000 0.749 892 L CB -1.265 40.841 42.059 0.077 0.000 0.901 892 L HN 0.371 nan 8.230 nan 0.000 0.433 893 N N -0.698 118.021 118.700 0.030 0.000 2.036 893 N HA -0.188 4.557 4.740 0.008 0.000 0.195 893 N C 1.723 177.194 175.510 -0.064 0.000 1.037 893 N CA 2.137 55.171 53.050 -0.026 0.000 0.855 893 N CB -0.740 37.714 38.487 -0.056 0.000 1.033 893 N HN 0.398 nan 8.380 nan 0.000 0.423 894 T N 0.849 115.330 114.554 -0.122 0.000 2.759 894 T HA -0.124 4.231 4.350 0.008 0.000 0.269 894 T C 1.659 176.396 174.700 0.063 0.000 1.042 894 T CA 0.773 62.845 62.100 -0.046 0.000 1.140 894 T CB -0.412 68.424 68.868 -0.054 0.000 0.864 894 T HN 0.224 nan 8.240 nan 0.000 0.455 895 F N 2.642 122.459 119.950 -0.222 0.000 2.102 895 F HA -0.013 4.520 4.527 0.010 0.000 0.298 895 F C 1.991 177.550 175.800 -0.401 0.000 1.105 895 F CA 0.962 58.541 58.000 -0.701 0.000 1.239 895 F CB -0.435 38.190 39.000 -0.626 0.000 0.991 895 F HN 0.220 nan 8.300 nan 0.000 0.474 896 I N -0.437 119.990 120.570 -0.237 0.000 2.830 896 I HA -0.129 4.046 4.170 0.008 0.000 0.263 896 I C 0.808 176.789 176.117 -0.227 0.000 1.230 896 I CA 1.029 62.167 61.300 -0.270 0.000 1.480 896 I CB -0.792 37.162 38.000 -0.076 0.000 1.095 896 I HN 0.396 nan 8.210 nan 0.000 0.455 897 Q N 1.588 121.288 119.800 -0.166 0.000 2.186 897 Q HA 0.233 4.578 4.340 0.008 0.000 0.241 897 Q C 1.466 177.417 176.000 -0.081 0.000 0.849 897 Q CA 0.388 56.126 55.803 -0.107 0.000 1.053 897 Q CB 0.371 29.074 28.738 -0.058 0.000 1.146 897 Q HN 0.524 nan 8.270 nan 0.000 0.475 898 S N 0.315 115.935 115.700 -0.133 0.000 2.382 898 S HA -0.254 4.221 4.470 0.008 0.000 0.228 898 S C 2.284 176.889 174.600 0.007 0.000 1.027 898 S CA 1.131 59.337 58.200 0.011 0.000 0.991 898 S CB -0.428 62.765 63.200 -0.010 0.000 0.823 898 S HN 0.573 nan 8.310 nan 0.000 0.469 899 R N 1.558 122.023 120.500 -0.058 0.000 2.073 899 R HA 0.326 4.671 4.340 0.008 0.000 0.234 899 R C 2.744 179.031 176.300 -0.021 0.000 1.134 899 R CA 1.916 57.994 56.100 -0.037 0.000 0.952 899 R CB -1.810 28.454 30.300 -0.059 0.000 0.850 899 R HN 0.803 nan 8.270 nan 0.000 0.433 900 A N 0.462 123.265 122.820 -0.029 0.000 2.019 900 A HA 0.130 4.455 4.320 0.008 0.000 0.219 900 A C 2.260 179.841 177.584 -0.005 0.000 1.164 900 A CA 1.378 53.405 52.037 -0.018 0.000 0.644 900 A CB -0.146 18.841 19.000 -0.023 0.000 0.805 900 A HN 0.454 nan 8.150 nan 0.000 0.449 901 L N -1.234 119.991 121.223 0.003 0.000 2.585 901 L HA 0.114 4.459 4.340 0.008 0.000 0.226 901 L C 0.614 177.490 176.870 0.011 0.000 1.113 901 L CA 0.241 55.088 54.840 0.011 0.000 0.876 901 L CB 0.028 42.103 42.059 0.025 0.000 1.072 901 L HN 0.240 nan 8.230 nan 0.000 0.468 902 S N 0.264 115.973 115.700 0.014 0.000 3.706 902 S HA -0.113 4.362 4.470 0.008 0.000 0.363 902 S C -0.073 174.535 174.600 0.013 0.000 0.999 902 S CA 0.100 58.306 58.200 0.011 0.000 1.143 902 S CB -1.207 61.993 63.200 -0.001 0.000 0.902 902 S HN 0.158 nan 8.310 nan 0.000 0.476 903 V N 1.545 121.488 119.914 0.049 0.000 2.384 903 V HA 0.467 4.592 4.120 0.008 0.000 0.287 903 V C 0.226 176.366 176.094 0.077 0.000 1.020 903 V CA -0.747 61.566 62.300 0.022 0.000 0.850 903 V CB 1.867 33.716 31.823 0.043 0.000 0.987 903 V HN 0.473 nan 8.190 nan 0.000 0.436 904 E N 4.261 124.456 120.200 -0.010 0.000 2.259 904 E HA 0.329 4.684 4.350 0.008 0.000 0.281 904 E C -1.429 175.154 176.600 -0.029 0.000 1.037 904 E CA 0.111 56.538 56.400 0.044 0.000 0.854 904 E CB 0.552 30.262 29.700 0.016 0.000 1.051 904 E HN 0.409 nan 8.360 nan 0.000 0.409 905 F N 6.638 126.641 119.950 0.088 0.000 2.347 905 F HA 0.373 4.904 4.527 0.007 0.000 0.366 905 F C -1.836 174.029 175.800 0.109 0.000 1.107 905 F CA -2.311 55.774 58.000 0.141 0.000 1.058 905 F CB 1.463 40.623 39.000 0.267 0.000 1.236 905 F HN 0.439 nan 8.300 nan 0.000 0.456 906 P HA -0.016 nan 4.420 nan 0.000 0.269 906 P C 0.658 178.031 177.300 0.121 0.000 1.211 906 P CA 0.110 63.286 63.100 0.126 0.000 0.781 906 P CB 0.860 32.610 31.700 0.084 0.000 0.877 907 E N 0.876 121.121 120.200 0.076 0.000 2.072 907 E HA -0.125 4.230 4.350 0.008 0.000 0.191 907 E C 1.816 178.416 176.600 0.000 0.000 0.985 907 E CA 1.641 58.071 56.400 0.050 0.000 0.801 907 E CB -0.454 29.268 29.700 0.037 0.000 0.750 907 E HN 0.515 nan 8.360 nan 0.000 0.452 908 M N 0.232 119.820 119.600 -0.021 0.000 2.099 908 M HA -0.142 4.343 4.480 0.008 0.000 0.262 908 M C 2.439 178.631 176.300 -0.179 0.000 1.067 908 M CA 1.542 56.797 55.300 -0.075 0.000 1.124 908 M CB -0.554 32.014 32.600 -0.054 0.000 1.353 908 M HN 0.117 nan 8.290 nan 0.000 0.410 909 M N -1.063 118.416 119.600 -0.201 0.000 2.319 909 M HA 0.073 4.558 4.480 0.008 0.000 0.265 909 M C 1.847 177.930 176.300 -0.361 0.000 1.068 909 M CA 1.576 56.616 55.300 -0.434 0.000 1.118 909 M CB -0.978 31.437 32.600 -0.308 0.000 1.395 909 M HN -0.107 nan 8.290 nan 0.000 0.435 910 S N 0.642 116.256 115.700 -0.144 0.000 2.382 910 S HA -0.155 4.320 4.470 0.008 0.000 0.228 910 S C 1.950 176.368 174.600 -0.304 0.000 1.027 910 S CA 1.707 59.798 58.200 -0.182 0.000 0.991 910 S CB -0.355 62.912 63.200 0.112 0.000 0.823 910 S HN 0.689 nan 8.310 nan 0.000 0.469 911 E N 1.547 121.629 120.200 -0.197 0.000 2.106 911 E HA -0.105 4.250 4.350 0.008 0.000 0.192 911 E C 2.043 178.514 176.600 -0.215 0.000 0.984 911 E CA 1.397 57.697 56.400 -0.166 0.000 0.806 911 E CB -0.401 29.234 29.700 -0.107 0.000 0.750 911 E HN 0.382 nan 8.360 nan 0.000 0.458 912 V N -0.709 119.028 119.914 -0.296 0.000 2.358 912 V HA -0.157 3.969 4.120 0.008 0.000 0.246 912 V C 2.259 178.191 176.094 -0.269 0.000 1.047 912 V CA 1.732 63.864 62.300 -0.280 0.000 1.035 912 V CB -0.568 31.011 31.823 -0.406 0.000 0.658 912 V HN 0.274 nan 8.190 nan 0.000 0.452 913 I N 1.247 121.578 120.570 -0.398 0.000 2.142 913 I HA -0.127 4.048 4.170 0.008 0.000 0.240 913 I C 3.033 178.881 176.117 -0.447 0.000 1.078 913 I CA 1.784 62.831 61.300 -0.422 0.000 1.343 913 I CB -0.784 36.808 38.000 -0.679 0.000 1.046 913 I HN 0.399 nan 8.210 nan 0.000 0.405 914 A N 0.646 123.153 122.820 -0.522 0.000 1.877 914 A HA -0.169 4.156 4.320 0.008 0.000 0.216 914 A C 2.457 179.963 177.584 -0.130 0.000 1.186 914 A CA 2.114 53.993 52.037 -0.264 0.000 0.620 914 A CB -0.863 18.063 19.000 -0.123 0.000 0.822 914 A HN 0.455 nan 8.150 nan 0.000 0.443 915 A N -2.299 120.447 122.820 -0.123 0.000 1.975 915 A HA 0.029 4.354 4.320 0.008 0.000 0.215 915 A C 2.091 179.648 177.584 -0.044 0.000 1.170 915 A CA 1.411 53.409 52.037 -0.065 0.000 0.656 915 A CB -0.102 18.865 19.000 -0.055 0.000 0.821 915 A HN 0.467 nan 8.150 nan 0.000 0.449 916 Q N -0.956 118.809 119.800 -0.059 0.000 2.477 916 Q HA 0.292 4.637 4.340 0.008 0.000 0.252 916 Q C 2.050 178.002 176.000 -0.079 0.000 0.869 916 Q CA 0.226 56.017 55.803 -0.020 0.000 0.969 916 Q CB -0.214 28.555 28.738 0.051 0.000 1.144 916 Q HN 0.576 nan 8.270 nan 0.000 0.577 917 L N 1.415 122.564 121.223 -0.124 0.000 2.083 917 L HA -0.136 4.209 4.340 0.008 0.000 0.209 917 L C -0.576 176.234 176.870 -0.100 0.000 1.083 917 L CA 1.432 56.170 54.840 -0.169 0.000 0.752 917 L CB -1.727 40.249 42.059 -0.139 0.000 0.899 917 L HN 0.123 nan 8.230 nan 0.000 0.433 918 P HA -0.219 nan 4.420 nan 0.000 0.215 918 P C 1.403 178.681 177.300 -0.036 0.000 1.157 918 P CA 1.513 64.593 63.100 -0.032 0.000 0.868 918 P CB -0.067 31.621 31.700 -0.019 0.000 0.788 919 K N -0.236 120.138 120.400 -0.043 0.000 2.103 919 K HA -0.065 4.260 4.320 0.008 0.000 0.204 919 K C 1.977 178.533 176.600 -0.075 0.000 1.052 919 K CA 1.350 57.611 56.287 -0.043 0.000 0.945 919 K CB -0.907 31.579 32.500 -0.024 0.000 0.722 919 K HN 0.082 nan 8.250 nan 0.000 0.443 920 I N 1.642 122.142 120.570 -0.115 0.000 2.163 920 I HA -0.257 3.919 4.170 0.008 0.000 0.240 920 I C 2.400 178.473 176.117 -0.074 0.000 1.081 920 I CA 1.131 62.336 61.300 -0.158 0.000 1.353 920 I CB -0.265 37.590 38.000 -0.242 0.000 1.054 920 I HN 0.114 nan 8.210 nan 0.000 0.407 921 L N 0.593 121.792 121.223 -0.041 0.000 2.079 921 L HA -0.224 4.121 4.340 0.008 0.000 0.210 921 L C 2.657 179.527 176.870 0.000 0.000 1.081 921 L CA 1.351 56.198 54.840 0.013 0.000 0.752 921 L CB -0.680 41.397 42.059 0.029 0.000 0.896 921 L HN 0.265 nan 8.230 nan 0.000 0.433 922 A N -0.481 122.329 122.820 -0.016 0.000 2.172 922 A HA 0.137 4.462 4.320 0.008 0.000 0.216 922 A C 1.732 179.302 177.584 -0.023 0.000 1.154 922 A CA 0.964 52.992 52.037 -0.015 0.000 0.701 922 A CB -0.604 18.387 19.000 -0.016 0.000 0.789 922 A HN 0.584 nan 8.150 nan 0.000 0.465 923 G N -1.899 106.878 108.800 -0.037 0.000 2.132 923 G HA2 -0.190 3.775 3.960 0.008 0.000 0.228 923 G HA3 -0.190 3.775 3.960 0.008 0.000 0.228 923 G C 0.322 175.188 174.900 -0.057 0.000 1.000 923 G CA 0.318 45.389 45.100 -0.048 0.000 0.693 923 G HN 0.264 nan 8.290 nan 0.000 0.515 924 M N 0.536 120.098 119.600 -0.063 0.000 2.719 924 M HA 0.365 4.850 4.480 0.008 0.000 0.247 924 M C 0.800 177.058 176.300 -0.070 0.000 1.287 924 M CA 0.179 55.447 55.300 -0.052 0.000 1.004 924 M CB -0.645 31.934 32.600 -0.034 0.000 1.514 924 M HN 0.747 nan 8.290 nan 0.000 0.462 925 V N -2.186 117.660 119.914 -0.112 0.000 3.130 925 V HA 0.623 4.748 4.120 0.008 0.000 0.310 925 V C -0.701 175.328 176.094 -0.109 0.000 1.158 925 V CA -1.244 60.971 62.300 -0.142 0.000 1.029 925 V CB 2.946 34.536 31.823 -0.388 0.000 1.057 925 V HN 0.271 nan 8.190 nan 0.000 0.436 926 K N 2.502 122.857 120.400 -0.075 0.000 2.404 926 K HA 0.568 4.893 4.320 0.008 0.000 0.257 926 K C -2.788 173.758 176.600 -0.091 0.000 1.026 926 K CA -1.930 54.314 56.287 -0.072 0.000 0.951 926 K CB 1.629 34.107 32.500 -0.036 0.000 1.203 926 K HN 0.587 nan 8.250 nan 0.000 0.446 927 P HA 0.037 nan 4.420 nan 0.000 0.271 927 P C -0.762 176.441 177.300 -0.161 0.000 1.216 927 P CA -0.057 62.840 63.100 -0.339 0.000 0.771 927 P CB 0.588 31.816 31.700 -0.786 0.000 0.864 928 L N 3.845 125.070 121.223 0.003 0.000 2.275 928 L HA 0.433 4.778 4.340 0.008 0.000 0.288 928 L C 0.158 177.036 176.870 0.013 0.000 1.046 928 L CA -0.515 54.325 54.840 0.000 0.000 0.805 928 L CB 0.401 42.463 42.059 0.006 0.000 1.193 928 L HN 0.201 nan 8.230 nan 0.000 0.426 929 L N 2.350 123.530 121.223 -0.072 0.000 2.346 929 L HA 0.366 4.711 4.340 0.008 0.000 0.274 929 L C 0.242 176.994 176.870 -0.197 0.000 1.007 929 L CA -0.504 54.314 54.840 -0.036 0.000 0.818 929 L CB 2.104 44.190 42.059 0.046 0.000 1.284 929 L HN 0.474 nan 8.230 nan 0.000 0.424 930 F N -0.185 119.682 119.950 -0.138 0.000 2.293 930 F HA 0.028 4.559 4.527 0.008 0.000 0.297 930 F C 1.030 176.538 175.800 -0.487 0.000 1.089 930 F CA 0.538 58.328 58.000 -0.351 0.000 1.377 930 F CB 0.154 38.804 39.000 -0.583 0.000 1.051 930 F HN 0.394 nan 8.300 nan 0.000 0.511 931 H N -0.028 119.156 119.070 0.190 0.000 2.547 931 H HA 0.458 5.019 4.556 0.008 0.000 0.342 931 H C 0.348 175.742 175.328 0.111 0.000 1.048 931 H CA -0.665 55.474 56.048 0.150 0.000 1.204 931 H CB 0.751 30.586 29.762 0.121 0.000 1.493 931 H HN -0.018 nan 8.280 nan 0.000 0.511 932 K N 0.000 120.522 120.400 0.203 0.000 2.780 932 K HA 0.000 4.325 4.320 0.008 0.000 0.191 932 K CA 0.000 56.364 56.287 0.129 0.000 0.838 932 K CB 0.000 32.562 32.500 0.103 0.000 1.064 932 K HN 0.000 nan 8.250 nan 0.000 0.543