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 3d90_1_B DATA FIRST_RESID 683 DATA SEQUENCE LIPPLINLLM SIEPDVIYAG HDNTKPDTSS SLLTSLNQLG ERQLLSVVKW DATA SEQUENCE SKSLPGFRNL HIDDQITLIQ YSWMSLMVFG LGWRSYKHVS GQMLYFAPDL DATA SEQUENCE ILNEQRMKES SFYSLCLTMW QIPQEFVKLQ VSQEEFLCMK VLLLLNTIPL DATA SEQUENCE EGLRSQTQFE EMRSSYIREL IKAIGLRQXG VVSSSQRFYQ LTKLLDNLHD DATA SEQUENCE LVKQLHLYCL NTFIQSRALS VEFPEMMSEV IAAQLPKILA GMVKPLLFHK 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 683 L HA 0.000 nan 4.340 nan 0.000 0.249 683 L C 0.000 176.876 176.870 0.011 0.000 1.165 683 L CA 0.000 54.845 54.840 0.008 0.000 0.813 683 L CB 0.000 42.065 42.059 0.009 0.000 0.961 684 I N 2.235 122.813 120.570 0.013 0.000 2.352 684 I HA 0.497 4.667 4.170 0.001 0.000 0.290 684 I C -2.083 174.041 176.117 0.012 0.000 1.036 684 I CA -2.301 59.008 61.300 0.016 0.000 1.336 684 I CB 0.890 38.903 38.000 0.021 0.000 1.407 684 I HN 0.100 nan 8.210 nan 0.000 0.497 685 P HA 0.045 nan 4.420 nan 0.000 0.261 685 P C -1.865 175.438 177.300 0.005 0.000 1.173 685 P CA -0.579 62.523 63.100 0.003 0.000 0.760 685 P CB 0.080 31.780 31.700 0.001 0.000 0.783 686 P HA -0.227 nan 4.420 nan 0.000 0.215 686 P C 1.462 178.766 177.300 0.006 0.000 1.163 686 P CA 0.939 64.039 63.100 0.001 0.000 0.894 686 P CB -0.184 31.512 31.700 -0.007 0.000 0.791 687 L N -0.795 120.424 121.223 -0.007 0.000 2.089 687 L HA -0.188 4.153 4.340 0.001 0.000 0.213 687 L C 2.167 179.061 176.870 0.041 0.000 1.079 687 L CA 1.760 56.599 54.840 -0.000 0.000 0.758 687 L CB -1.169 40.858 42.059 -0.053 0.000 0.891 687 L HN -0.059 nan 8.230 nan 0.000 0.433 688 I N -0.974 119.618 120.570 0.038 0.000 2.394 688 I HA -0.288 3.883 4.170 0.001 0.000 0.251 688 I C 2.043 178.191 176.117 0.051 0.000 1.136 688 I CA 1.305 62.636 61.300 0.052 0.000 1.425 688 I CB -0.442 37.583 38.000 0.041 0.000 1.079 688 I HN 0.423 nan 8.210 nan 0.000 0.425 689 N N 0.762 119.486 118.700 0.041 0.000 2.188 689 N HA -0.113 4.628 4.740 0.001 0.000 0.184 689 N C 1.993 177.533 175.510 0.050 0.000 1.018 689 N CA 0.818 53.893 53.050 0.041 0.000 0.858 689 N CB 0.047 38.552 38.487 0.031 0.000 0.989 689 N HN 0.259 nan 8.380 nan 0.000 0.426 690 L N 1.156 122.408 121.223 0.048 0.000 1.994 690 L HA -0.178 4.162 4.340 0.001 0.000 0.208 690 L C 2.235 179.151 176.870 0.077 0.000 1.071 690 L CA 1.062 55.933 54.840 0.052 0.000 0.745 690 L CB -0.537 41.547 42.059 0.042 0.000 0.892 690 L HN 0.208 nan 8.230 nan 0.000 0.431 691 L N -1.167 120.112 121.223 0.095 0.000 2.043 691 L HA -0.282 4.058 4.340 0.001 0.000 0.212 691 L C 2.629 179.581 176.870 0.137 0.000 1.075 691 L CA 1.181 56.103 54.840 0.135 0.000 0.752 691 L CB -0.481 41.657 42.059 0.131 0.000 0.891 691 L HN 0.372 nan 8.230 nan 0.000 0.432 692 M N 0.143 119.800 119.600 0.095 0.000 2.200 692 M HA -0.130 4.350 4.480 0.001 0.000 0.265 692 M C 2.482 178.836 176.300 0.091 0.000 1.066 692 M CA 2.058 57.410 55.300 0.086 0.000 1.127 692 M CB -0.407 32.233 32.600 0.067 0.000 1.379 692 M HN 0.282 nan 8.290 nan 0.000 0.420 693 S N 0.080 115.831 115.700 0.084 0.000 2.453 693 S HA -0.038 4.432 4.470 0.001 0.000 0.231 693 S C 1.632 176.290 174.600 0.097 0.000 1.005 693 S CA 0.886 59.133 58.200 0.078 0.000 0.949 693 S CB -1.159 62.078 63.200 0.061 0.000 0.774 693 S HN 0.738 nan 8.310 nan 0.000 0.510 694 I N -1.682 118.965 120.570 0.129 0.000 3.875 694 I HA 0.370 4.541 4.170 0.001 0.000 0.329 694 I C -0.207 176.064 176.117 0.257 0.000 1.295 694 I CA -0.376 61.028 61.300 0.173 0.000 1.129 694 I CB -0.060 38.030 38.000 0.150 0.000 1.008 694 I HN -0.071 nan 8.210 nan 0.000 0.413 695 E N 4.835 125.146 120.200 0.184 0.000 2.290 695 E HA 0.292 4.642 4.350 0.001 0.000 0.277 695 E C -1.801 174.858 176.600 0.098 0.000 1.035 695 E CA -1.515 54.959 56.400 0.123 0.000 0.873 695 E CB 0.755 30.507 29.700 0.085 0.000 1.029 695 E HN 0.315 nan 8.360 nan 0.000 0.419 696 P HA 0.138 nan 4.420 nan 0.000 0.277 696 P C -0.719 176.617 177.300 0.060 0.000 1.276 696 P CA -0.378 62.764 63.100 0.070 0.000 0.788 696 P CB 0.721 32.454 31.700 0.056 0.000 1.114 697 D N -1.422 119.015 120.400 0.061 0.000 2.313 697 D HA 0.353 4.994 4.640 0.001 0.000 0.247 697 D C 0.198 176.517 176.300 0.031 0.000 1.094 697 D CA -0.297 53.737 54.000 0.057 0.000 0.925 697 D CB -0.001 40.842 40.800 0.071 0.000 1.188 697 D HN 0.361 nan 8.370 nan 0.000 0.430 698 V N 1.688 121.604 119.914 0.004 0.000 2.752 698 V HA 0.031 4.152 4.120 0.001 0.000 0.306 698 V C 0.420 176.437 176.094 -0.128 0.000 1.099 698 V CA 0.697 62.958 62.300 -0.064 0.000 1.240 698 V CB -0.369 31.378 31.823 -0.127 0.000 0.887 698 V HN 0.420 nan 8.190 nan 0.000 0.499 699 I N 3.945 124.452 120.570 -0.104 0.000 2.566 699 I HA 0.519 4.690 4.170 0.001 0.000 0.303 699 I C -0.634 175.382 176.117 -0.169 0.000 0.983 699 I CA -0.556 60.706 61.300 -0.064 0.000 1.235 699 I CB 1.342 39.356 38.000 0.023 0.000 1.386 699 I HN 0.629 nan 8.210 nan 0.000 0.494 700 Y N 2.039 122.375 120.300 0.061 0.000 2.387 700 Y HA 0.437 4.987 4.550 0.000 0.000 0.336 700 Y C 0.847 176.771 175.900 0.040 0.000 1.067 700 Y CA -0.541 57.589 58.100 0.051 0.000 1.114 700 Y CB 1.997 40.482 38.460 0.041 0.000 1.208 700 Y HN 0.614 nan 8.280 nan 0.000 0.458 701 A N 2.008 124.955 122.820 0.212 0.000 2.169 701 A HA 0.310 4.630 4.320 0.001 0.000 0.212 701 A C 1.803 179.457 177.584 0.117 0.000 1.153 701 A CA 0.752 52.855 52.037 0.110 0.000 0.756 701 A CB -0.986 18.034 19.000 0.034 0.000 0.813 701 A HN 1.447 nan 8.150 nan 0.000 0.471 702 G N -0.787 108.109 108.800 0.160 0.000 2.179 702 G HA2 -0.330 3.631 3.960 0.001 0.000 0.257 702 G HA3 -0.330 3.631 3.960 0.001 0.000 0.257 702 G C 0.123 175.094 174.900 0.117 0.000 1.010 702 G CA 0.593 45.749 45.100 0.094 0.000 0.736 702 G HN 0.952 nan 8.290 nan 0.000 0.513 703 H N 0.323 119.404 119.070 0.018 0.000 2.871 703 H HA 0.276 4.833 4.556 0.002 0.000 0.355 703 H C -0.316 175.004 175.328 -0.013 0.000 1.092 703 H CA 0.187 56.232 56.048 -0.004 0.000 1.420 703 H CB 0.675 30.434 29.762 -0.005 0.000 1.400 703 H HN 0.165 nan 8.280 nan 0.000 0.604 704 D N 3.244 123.538 120.400 -0.177 0.000 2.467 704 D HA 0.043 4.684 4.640 0.001 0.000 0.220 704 D C -0.281 175.759 176.300 -0.433 0.000 1.103 704 D CA -0.461 53.404 54.000 -0.225 0.000 0.886 704 D CB 0.053 40.786 40.800 -0.111 0.000 1.025 704 D HN 0.488 nan 8.370 nan 0.000 0.514 705 N N 2.367 120.859 118.700 -0.346 0.000 2.370 705 N HA 0.083 4.823 4.740 0.001 0.000 0.198 705 N C 0.851 176.261 175.510 -0.167 0.000 1.156 705 N CA 0.614 53.486 53.050 -0.296 0.000 0.839 705 N CB 0.506 38.881 38.487 -0.187 0.000 0.989 705 N HN 0.543 nan 8.380 nan 0.000 0.468 706 T N -1.145 113.324 114.554 -0.142 0.000 3.264 706 T HA 0.542 4.892 4.350 0.001 0.000 0.257 706 T C 0.345 174.997 174.700 -0.081 0.000 0.976 706 T CA 0.027 62.073 62.100 -0.091 0.000 0.908 706 T CB -0.467 68.358 68.868 -0.071 0.000 1.082 706 T HN 0.229 nan 8.240 nan 0.000 0.567 707 K N 1.420 121.761 120.400 -0.098 0.000 2.584 707 K HA 0.622 4.942 4.320 0.001 0.000 0.260 707 K C -3.405 173.154 176.600 -0.068 0.000 0.949 707 K CA -1.259 54.986 56.287 -0.070 0.000 0.888 707 K CB -0.302 32.163 32.500 -0.058 0.000 1.330 707 K HN 0.099 nan 8.250 nan 0.000 0.432 708 P HA 0.178 nan 4.420 nan 0.000 0.267 708 P C -0.748 176.553 177.300 0.002 0.000 1.201 708 P CA -0.091 62.996 63.100 -0.022 0.000 0.775 708 P CB 0.530 32.221 31.700 -0.015 0.000 0.854 709 D N 0.011 120.428 120.400 0.028 0.000 2.217 709 D HA 0.309 4.949 4.640 0.001 0.000 0.248 709 D C 0.189 176.517 176.300 0.047 0.000 1.008 709 D CA -0.030 54.007 54.000 0.062 0.000 0.914 709 D CB 1.435 42.306 40.800 0.119 0.000 1.182 709 D HN 0.365 nan 8.370 nan 0.000 0.451 710 T N -2.774 111.810 114.554 0.049 0.000 2.948 710 T HA 0.270 4.620 4.350 0.001 0.000 0.285 710 T C 1.515 176.255 174.700 0.067 0.000 1.019 710 T CA -0.477 61.651 62.100 0.046 0.000 1.013 710 T CB 1.387 70.276 68.868 0.035 0.000 1.117 710 T HN 0.267 nan 8.240 nan 0.000 0.533 711 S N 1.184 116.932 115.700 0.080 0.000 2.365 711 S HA -0.173 4.298 4.470 0.001 0.000 0.225 711 S C 2.022 176.680 174.600 0.096 0.000 1.039 711 S CA 1.589 59.865 58.200 0.127 0.000 1.033 711 S CB -1.450 61.834 63.200 0.139 0.000 0.887 711 S HN 0.703 nan 8.310 nan 0.000 0.447 712 S N 1.215 116.949 115.700 0.057 0.000 2.474 712 S HA 0.045 4.516 4.470 0.001 0.000 0.235 712 S C 1.967 176.567 174.600 -0.000 0.000 0.997 712 S CA 0.874 59.088 58.200 0.023 0.000 0.949 712 S CB -0.439 62.772 63.200 0.018 0.000 0.766 712 S HN 0.673 nan 8.310 nan 0.000 0.517 713 S N 0.934 116.646 115.700 0.020 0.000 2.406 713 S HA 0.196 4.666 4.470 0.001 0.000 0.224 713 S C 1.677 176.273 174.600 -0.006 0.000 1.030 713 S CA 0.096 58.307 58.200 0.018 0.000 0.958 713 S CB -0.240 62.990 63.200 0.050 0.000 0.811 713 S HN 0.413 nan 8.310 nan 0.000 0.489 714 L N 1.170 122.396 121.223 0.006 0.000 2.056 714 L HA 0.018 4.358 4.340 0.001 0.000 0.207 714 L C 2.163 178.947 176.870 -0.143 0.000 1.078 714 L CA 1.346 56.157 54.840 -0.049 0.000 0.749 714 L CB -0.676 41.432 42.059 0.082 0.000 0.901 714 L HN 0.405 nan 8.230 nan 0.000 0.433 715 L N -0.732 120.418 121.223 -0.121 0.000 1.994 715 L HA -0.228 4.112 4.340 0.001 0.000 0.208 715 L C 2.442 179.161 176.870 -0.252 0.000 1.071 715 L CA 1.782 56.492 54.840 -0.216 0.000 0.745 715 L CB -1.000 40.959 42.059 -0.166 0.000 0.892 715 L HN 0.199 nan 8.230 nan 0.000 0.431 716 T N -1.510 112.921 114.554 -0.205 0.000 2.849 716 T HA -0.196 4.154 4.350 0.001 0.000 0.270 716 T C 2.122 176.710 174.700 -0.186 0.000 1.066 716 T CA 1.590 63.562 62.100 -0.213 0.000 1.130 716 T CB -0.141 68.649 68.868 -0.129 0.000 0.864 716 T HN 0.279 nan 8.240 nan 0.000 0.481 717 S N 0.207 115.792 115.700 -0.191 0.000 2.414 717 S HA 0.152 4.623 4.470 0.001 0.000 0.227 717 S C 1.836 176.291 174.600 -0.241 0.000 1.022 717 S CA 0.349 58.421 58.200 -0.214 0.000 0.958 717 S CB -0.246 62.734 63.200 -0.366 0.000 0.797 717 S HN 0.435 nan 8.310 nan 0.000 0.493 718 L N 1.294 122.348 121.223 -0.282 0.000 2.270 718 L HA 0.096 4.437 4.340 0.001 0.000 0.210 718 L C 1.845 178.612 176.870 -0.173 0.000 1.104 718 L CA 0.485 55.160 54.840 -0.275 0.000 0.804 718 L CB -0.379 41.458 42.059 -0.370 0.000 0.937 718 L HN 0.243 nan 8.230 nan 0.000 0.450 719 N N -0.608 117.962 118.700 -0.217 0.000 2.409 719 N HA -0.115 4.626 4.740 0.001 0.000 0.179 719 N C 1.823 177.257 175.510 -0.126 0.000 1.032 719 N CA 0.681 53.602 53.050 -0.215 0.000 0.898 719 N CB 0.044 38.256 38.487 -0.458 0.000 0.971 719 N HN 0.330 nan 8.380 nan 0.000 0.441 720 Q N 0.242 119.975 119.800 -0.111 0.000 2.062 720 Q HA 0.010 4.351 4.340 0.001 0.000 0.196 720 Q C 1.999 177.983 176.000 -0.027 0.000 0.967 720 Q CA 0.568 56.336 55.803 -0.058 0.000 0.832 720 Q CB -0.347 28.363 28.738 -0.047 0.000 0.899 720 Q HN 0.256 nan 8.270 nan 0.000 0.442 721 L N 0.652 121.857 121.223 -0.030 0.000 2.131 721 L HA -0.048 4.292 4.340 0.001 0.000 0.210 721 L C 2.020 178.909 176.870 0.032 0.000 1.092 721 L CA 2.089 56.938 54.840 0.014 0.000 0.759 721 L CB -0.824 41.244 42.059 0.015 0.000 0.903 721 L HN 0.178 nan 8.230 nan 0.000 0.435 722 G N -1.026 107.784 108.800 0.017 0.000 2.433 722 G HA2 -0.344 3.617 3.960 0.001 0.000 0.216 722 G HA3 -0.344 3.617 3.960 0.001 0.000 0.216 722 G C 1.438 176.331 174.900 -0.013 0.000 1.186 722 G CA 0.789 45.911 45.100 0.037 0.000 0.779 722 G HN 0.466 nan 8.290 nan 0.000 0.543 723 E N 0.684 120.863 120.200 -0.036 0.000 2.130 723 E HA -0.148 4.202 4.350 0.001 0.000 0.196 723 E C 2.546 179.138 176.600 -0.015 0.000 0.998 723 E CA 1.227 57.601 56.400 -0.043 0.000 0.806 723 E CB -0.162 29.522 29.700 -0.027 0.000 0.738 723 E HN 0.489 nan 8.360 nan 0.000 0.459 724 R N -0.500 120.006 120.500 0.010 0.000 2.153 724 R HA 0.037 4.377 4.340 0.001 0.000 0.218 724 R C 2.500 178.822 176.300 0.037 0.000 1.072 724 R CA 1.136 57.253 56.100 0.029 0.000 0.990 724 R CB -0.097 30.231 30.300 0.046 0.000 0.889 724 R HN 0.319 nan 8.270 nan 0.000 0.452 725 Q N 0.481 120.306 119.800 0.041 0.000 2.096 725 Q HA -0.078 4.262 4.340 0.001 0.000 0.197 725 Q C 2.096 178.122 176.000 0.044 0.000 0.964 725 Q CA 0.769 56.603 55.803 0.052 0.000 0.838 725 Q CB -0.083 28.706 28.738 0.085 0.000 0.906 725 Q HN 0.148 nan 8.270 nan 0.000 0.444 726 L N 0.799 122.034 121.223 0.020 0.000 2.127 726 L HA -0.171 4.169 4.340 0.001 0.000 0.211 726 L C 1.922 178.802 176.870 0.018 0.000 1.089 726 L CA 1.414 56.251 54.840 -0.006 0.000 0.757 726 L CB -0.389 41.594 42.059 -0.127 0.000 0.899 726 L HN 0.121 nan 8.230 nan 0.000 0.434 727 L N -0.990 120.245 121.223 0.020 0.000 2.072 727 L HA -0.129 4.211 4.340 0.001 0.000 0.205 727 L C 2.802 179.711 176.870 0.065 0.000 1.079 727 L CA 1.684 56.547 54.840 0.038 0.000 0.752 727 L CB -0.663 41.416 42.059 0.033 0.000 0.906 727 L HN 0.530 nan 8.230 nan 0.000 0.436 728 S N -1.341 114.397 115.700 0.063 0.000 2.399 728 S HA -0.147 4.323 4.470 0.001 0.000 0.231 728 S C 1.960 176.630 174.600 0.117 0.000 1.022 728 S CA 1.369 59.616 58.200 0.078 0.000 0.983 728 S CB -0.667 62.560 63.200 0.045 0.000 0.803 728 S HN 0.173 nan 8.310 nan 0.000 0.480 729 V N 1.590 121.562 119.914 0.097 0.000 2.343 729 V HA -0.113 4.007 4.120 0.001 0.000 0.247 729 V C 2.681 178.922 176.094 0.246 0.000 1.051 729 V CA 1.664 64.062 62.300 0.163 0.000 1.036 729 V CB -0.795 31.101 31.823 0.122 0.000 0.654 729 V HN 0.487 nan 8.190 nan 0.000 0.451 730 V N 0.100 120.108 119.914 0.156 0.000 2.307 730 V HA -0.247 3.874 4.120 0.001 0.000 0.245 730 V C 2.468 178.644 176.094 0.136 0.000 1.045 730 V CA 2.249 64.630 62.300 0.135 0.000 1.024 730 V CB -0.690 31.190 31.823 0.095 0.000 0.651 730 V HN 0.525 nan 8.190 nan 0.000 0.449 731 K N -0.157 120.327 120.400 0.139 0.000 2.032 731 K HA -0.265 4.056 4.320 0.001 0.000 0.209 731 K C 1.864 178.554 176.600 0.150 0.000 1.048 731 K CA 2.164 58.526 56.287 0.126 0.000 0.927 731 K CB -0.764 31.808 32.500 0.120 0.000 0.712 731 K HN 0.525 nan 8.250 nan 0.000 0.441 732 W N 1.461 122.755 121.300 -0.010 0.000 2.317 732 W HA -0.278 4.378 4.660 -0.007 0.000 0.318 732 W C 2.214 178.692 176.519 -0.069 0.000 1.227 732 W CA 3.216 60.540 57.345 -0.035 0.000 1.269 732 W CB -0.992 28.437 29.460 -0.051 0.000 1.155 732 W HN 0.261 nan 8.180 nan 0.000 0.484 733 S N 0.211 115.776 115.700 -0.226 0.000 2.419 733 S HA -0.234 4.236 4.470 0.001 0.000 0.235 733 S C 1.662 176.143 174.600 -0.198 0.000 1.019 733 S CA 1.587 59.428 58.200 -0.599 0.000 0.982 733 S CB -0.669 62.186 63.200 -0.576 0.000 0.789 733 S HN 0.470 nan 8.310 nan 0.000 0.490 734 K N 1.000 121.379 120.400 -0.035 0.000 2.288 734 K HA 0.146 4.467 4.320 0.001 0.000 0.201 734 K C 1.391 177.977 176.600 -0.022 0.000 1.048 734 K CA 1.124 57.433 56.287 0.037 0.000 0.956 734 K CB -0.088 32.442 32.500 0.051 0.000 0.746 734 K HN 0.370 nan 8.250 nan 0.000 0.461 735 S N 0.575 116.210 115.700 -0.109 0.000 2.539 735 S HA 0.093 4.563 4.470 0.001 0.000 0.221 735 S C -0.028 174.459 174.600 -0.189 0.000 0.987 735 S CA -0.484 57.654 58.200 -0.104 0.000 0.929 735 S CB 0.216 63.382 63.200 -0.057 0.000 0.832 735 S HN 0.102 nan 8.310 nan 0.000 0.492 736 L N 4.160 125.175 121.223 -0.347 0.000 2.369 736 L HA 0.376 4.716 4.340 0.001 0.000 0.279 736 L C -2.832 173.976 176.870 -0.103 0.000 1.108 736 L CA -2.125 52.470 54.840 -0.408 0.000 0.852 736 L CB -0.171 41.385 42.059 -0.838 0.000 1.169 736 L HN -0.167 nan 8.230 nan 0.000 0.452 737 P HA 0.143 nan 4.420 nan 0.000 0.258 737 P C 0.716 178.100 177.300 0.140 0.000 1.172 737 P CA 1.269 64.410 63.100 0.068 0.000 0.762 737 P CB 0.476 32.219 31.700 0.071 0.000 0.764 738 G N 2.910 111.767 108.800 0.095 0.000 2.336 738 G HA2 -0.395 3.565 3.960 0.001 0.000 0.233 738 G HA3 -0.395 3.565 3.960 0.001 0.000 0.233 738 G C 0.969 175.941 174.900 0.121 0.000 1.053 738 G CA 0.206 45.370 45.100 0.106 0.000 0.625 738 G HN 0.468 nan 8.290 nan 0.000 0.511 739 F N 3.031 122.969 119.950 -0.020 0.000 2.069 739 F HA -0.079 4.442 4.527 -0.010 0.000 0.298 739 F C 2.902 178.687 175.800 -0.026 0.000 1.113 739 F CA 2.551 60.528 58.000 -0.039 0.000 1.214 739 F CB -0.303 38.621 39.000 -0.127 0.000 0.978 739 F HN 0.401 nan 8.300 nan 0.000 0.474 740 R N 0.111 120.627 120.500 0.027 0.000 2.303 740 R HA -0.147 4.193 4.340 0.001 0.000 0.225 740 R C 1.245 177.482 176.300 -0.105 0.000 1.114 740 R CA 1.926 57.992 56.100 -0.056 0.000 1.007 740 R CB -1.285 29.018 30.300 0.005 0.000 0.861 740 R HN 0.412 nan 8.270 nan 0.000 0.471 741 N N 0.332 118.979 118.700 -0.088 0.000 2.422 741 N HA 0.110 4.850 4.740 0.001 0.000 0.181 741 N C -0.141 175.311 175.510 -0.096 0.000 1.080 741 N CA -0.165 52.840 53.050 -0.074 0.000 0.893 741 N CB 0.163 38.630 38.487 -0.032 0.000 0.973 741 N HN 0.091 nan 8.380 nan 0.000 0.456 742 L N 0.821 121.946 121.223 -0.164 0.000 2.453 742 L HA 0.095 4.436 4.340 0.001 0.000 0.261 742 L C 1.029 177.820 176.870 -0.131 0.000 1.179 742 L CA -0.558 54.194 54.840 -0.146 0.000 0.813 742 L CB 0.298 42.197 42.059 -0.266 0.000 1.110 742 L HN 0.321 nan 8.230 nan 0.000 0.466 743 H N 2.186 121.175 119.070 -0.136 0.000 2.972 743 H HA -0.015 4.536 4.556 -0.008 0.000 0.343 743 H C 0.998 176.242 175.328 -0.140 0.000 1.054 743 H CA -0.050 55.929 56.048 -0.114 0.000 1.412 743 H CB 1.016 30.724 29.762 -0.089 0.000 1.385 743 H HN 0.427 nan 8.280 nan 0.000 0.600 744 I N 3.342 123.863 120.570 -0.082 0.000 2.194 744 I HA -0.307 3.863 4.170 0.001 0.000 0.246 744 I C 1.885 178.057 176.117 0.092 0.000 1.093 744 I CA 1.153 62.451 61.300 -0.003 0.000 1.355 744 I CB -0.800 37.173 38.000 -0.043 0.000 1.046 744 I HN 0.601 nan 8.210 nan 0.000 0.413 745 D N 1.000 121.555 120.400 0.258 0.000 2.144 745 D HA -0.157 4.484 4.640 0.001 0.000 0.200 745 D C 1.708 177.976 176.300 -0.054 0.000 0.978 745 D CA 1.189 55.211 54.000 0.036 0.000 0.833 745 D CB -0.169 40.581 40.800 -0.083 0.000 0.961 745 D HN 0.365 nan 8.370 nan 0.000 0.470 746 D N 0.835 121.199 120.400 -0.059 0.000 2.144 746 D HA -0.118 4.522 4.640 0.001 0.000 0.200 746 D C 2.161 178.383 176.300 -0.129 0.000 0.978 746 D CA 0.709 54.633 54.000 -0.128 0.000 0.833 746 D CB -0.321 40.406 40.800 -0.122 0.000 0.961 746 D HN 0.357 nan 8.370 nan 0.000 0.470 747 Q N 0.289 119.980 119.800 -0.181 0.000 2.002 747 Q HA -0.100 4.241 4.340 0.001 0.000 0.204 747 Q C 2.525 178.603 176.000 0.129 0.000 0.988 747 Q CA 0.915 56.611 55.803 -0.178 0.000 0.843 747 Q CB -0.154 28.420 28.738 -0.273 0.000 0.908 747 Q HN 0.320 nan 8.270 nan 0.000 0.420 748 I N 0.484 121.081 120.570 0.045 0.000 2.163 748 I HA -0.308 3.862 4.170 0.001 0.000 0.243 748 I C 2.337 178.445 176.117 -0.015 0.000 1.085 748 I CA 1.284 62.610 61.300 0.043 0.000 1.347 748 I CB -0.464 37.541 38.000 0.009 0.000 1.044 748 I HN 0.262 nan 8.210 nan 0.000 0.408 749 T N 1.199 115.680 114.554 -0.122 0.000 2.684 749 T HA -0.145 4.206 4.350 0.001 0.000 0.267 749 T C 1.931 176.405 174.700 -0.377 0.000 1.036 749 T CA 1.317 63.206 62.100 -0.351 0.000 1.148 749 T CB -0.278 68.314 68.868 -0.460 0.000 0.863 749 T HN 0.235 nan 8.240 nan 0.000 0.436 750 L N 0.209 121.364 121.223 -0.114 0.000 2.083 750 L HA 0.002 4.342 4.340 0.001 0.000 0.209 750 L C 2.309 179.286 176.870 0.178 0.000 1.083 750 L CA 1.110 55.995 54.840 0.076 0.000 0.752 750 L CB -0.439 41.783 42.059 0.273 0.000 0.899 750 L HN 0.298 nan 8.230 nan 0.000 0.433 751 I N -0.949 119.741 120.570 0.200 0.000 2.546 751 I HA -0.221 3.950 4.170 0.001 0.000 0.255 751 I C 2.292 178.585 176.117 0.294 0.000 1.163 751 I CA 0.938 62.375 61.300 0.229 0.000 1.457 751 I CB -0.160 37.959 38.000 0.199 0.000 1.092 751 I HN 0.356 nan 8.210 nan 0.000 0.434 752 Q N -0.525 119.409 119.800 0.224 0.000 2.269 752 Q HA -0.101 4.240 4.340 0.001 0.000 0.201 752 Q C 1.857 178.156 176.000 0.497 0.000 0.946 752 Q CA 0.953 56.959 55.803 0.338 0.000 0.877 752 Q CB 0.131 28.965 28.738 0.159 0.000 0.963 752 Q HN 0.460 nan 8.270 nan 0.000 0.472 753 Y N 0.365 120.773 120.300 0.180 0.000 2.269 753 Y HA -0.036 4.521 4.550 0.010 0.000 0.294 753 Y C 2.468 178.397 175.900 0.047 0.000 1.120 753 Y CA 1.003 59.156 58.100 0.088 0.000 1.159 753 Y CB -0.232 38.265 38.460 0.062 0.000 1.024 753 Y HN 0.108 nan 8.280 nan 0.000 0.532 754 S N -0.144 115.712 115.700 0.259 0.000 2.540 754 S HA -0.025 4.446 4.470 0.001 0.000 0.218 754 S C 1.673 176.324 174.600 0.086 0.000 0.977 754 S CA -0.373 57.894 58.200 0.110 0.000 0.918 754 S CB -1.041 62.227 63.200 0.113 0.000 0.806 754 S HN 0.578 nan 8.310 nan 0.000 0.496 755 W N 1.554 122.924 121.300 0.116 0.000 2.317 755 W HA -0.239 4.426 4.660 0.009 0.000 0.318 755 W C 1.671 178.239 176.519 0.082 0.000 1.227 755 W CA 1.237 58.635 57.345 0.087 0.000 1.269 755 W CB -1.341 28.172 29.460 0.089 0.000 1.155 755 W HN 0.409 nan 8.180 nan 0.000 0.484 756 M N 2.706 121.889 119.600 -0.695 0.000 2.089 756 M HA -0.238 4.243 4.480 0.001 0.000 0.257 756 M C 2.245 178.406 176.300 -0.232 0.000 1.071 756 M CA 3.050 57.958 55.300 -0.653 0.000 1.096 756 M CB -1.004 31.015 32.600 -0.968 0.000 1.330 756 M HN 0.010 nan 8.290 nan 0.000 0.403 757 S N 0.360 115.927 115.700 -0.222 0.000 2.370 757 S HA -0.127 4.344 4.470 0.001 0.000 0.226 757 S C 1.895 176.486 174.600 -0.015 0.000 1.033 757 S CA 1.685 59.802 58.200 -0.139 0.000 1.011 757 S CB -0.700 62.389 63.200 -0.186 0.000 0.852 757 S HN 0.577 nan 8.310 nan 0.000 0.457 758 L N 0.708 121.939 121.223 0.015 0.000 2.017 758 L HA -0.117 4.224 4.340 0.001 0.000 0.208 758 L C 2.625 179.577 176.870 0.136 0.000 1.073 758 L CA 1.280 56.153 54.840 0.056 0.000 0.745 758 L CB -0.541 41.536 42.059 0.030 0.000 0.894 758 L HN 0.328 nan 8.230 nan 0.000 0.432 759 M N -1.164 118.530 119.600 0.156 0.000 2.086 759 M HA -0.205 4.275 4.480 0.001 0.000 0.261 759 M C 2.411 178.808 176.300 0.161 0.000 1.067 759 M CA 1.478 56.887 55.300 0.182 0.000 1.116 759 M CB -0.482 32.273 32.600 0.258 0.000 1.348 759 M HN 0.101 nan 8.290 nan 0.000 0.407 760 V N -0.151 119.838 119.914 0.125 0.000 2.490 760 V HA -0.252 3.868 4.120 0.001 0.000 0.250 760 V C 2.086 178.253 176.094 0.121 0.000 1.061 760 V CA 1.744 64.093 62.300 0.082 0.000 1.064 760 V CB -0.458 31.381 31.823 0.026 0.000 0.670 760 V HN 0.382 nan 8.190 nan 0.000 0.461 761 F N 1.468 121.442 119.950 0.040 0.000 2.186 761 F HA 0.094 4.622 4.527 0.001 0.000 0.299 761 F C 2.144 178.126 175.800 0.303 0.000 1.090 761 F CA 1.517 59.604 58.000 0.144 0.000 1.307 761 F CB -0.771 38.307 39.000 0.130 0.000 1.019 761 F HN 0.204 nan 8.300 nan 0.000 0.489 762 G N 0.072 109.058 108.800 0.310 0.000 2.422 762 G HA2 -0.240 3.720 3.960 0.001 0.000 0.218 762 G HA3 -0.240 3.720 3.960 0.001 0.000 0.218 762 G C 1.595 176.602 174.900 0.177 0.000 1.140 762 G CA 0.880 46.157 45.100 0.295 0.000 0.775 762 G HN 0.413 nan 8.290 nan 0.000 0.545 763 L N 1.535 122.804 121.223 0.077 0.000 2.056 763 L HA 0.199 4.540 4.340 0.001 0.000 0.207 763 L C 2.688 179.504 176.870 -0.090 0.000 1.078 763 L CA 2.342 57.156 54.840 -0.045 0.000 0.749 763 L CB -0.980 40.971 42.059 -0.179 0.000 0.901 763 L HN 0.118 nan 8.230 nan 0.000 0.433 764 G N -0.981 107.717 108.800 -0.169 0.000 2.432 764 G HA2 -0.314 3.647 3.960 0.001 0.000 0.219 764 G HA3 -0.314 3.647 3.960 0.001 0.000 0.219 764 G C 1.471 176.258 174.900 -0.188 0.000 1.135 764 G CA 0.721 45.562 45.100 -0.431 0.000 0.767 764 G HN 0.639 nan 8.290 nan 0.000 0.550 765 W N 1.202 122.454 121.300 -0.081 0.000 2.443 765 W HA 0.090 4.751 4.660 0.002 0.000 0.296 765 W C 2.457 178.906 176.519 -0.117 0.000 1.202 765 W CA 0.554 57.860 57.345 -0.065 0.000 1.312 765 W CB -0.045 28.993 29.460 -0.704 0.000 1.120 765 W HN 0.141 nan 8.180 nan 0.000 0.536 766 R N 0.319 120.828 120.500 0.015 0.000 2.152 766 R HA -0.117 4.223 4.340 0.001 0.000 0.232 766 R C 2.336 178.530 176.300 -0.177 0.000 1.117 766 R CA 1.737 57.785 56.100 -0.087 0.000 0.981 766 R CB -0.296 29.994 30.300 -0.017 0.000 0.870 766 R HN 0.057 nan 8.270 nan 0.000 0.451 767 S N -0.020 115.644 115.700 -0.060 0.000 2.362 767 S HA -0.131 4.340 4.470 0.001 0.000 0.221 767 S C 1.515 176.101 174.600 -0.024 0.000 1.032 767 S CA 0.787 59.002 58.200 0.026 0.000 0.973 767 S CB -0.377 62.860 63.200 0.061 0.000 0.849 767 S HN 0.369 nan 8.310 nan 0.000 0.465 768 Y N 2.512 122.668 120.300 -0.240 0.000 2.097 768 Y HA -0.057 4.493 4.550 0.000 0.000 0.282 768 Y C 2.194 177.819 175.900 -0.457 0.000 1.152 768 Y CA 1.690 59.605 58.100 -0.308 0.000 1.136 768 Y CB -0.360 37.915 38.460 -0.308 0.000 0.975 768 Y HN 0.053 nan 8.280 nan 0.000 0.498 769 K N -1.540 118.332 120.400 -0.879 0.000 2.365 769 K HA -0.108 4.212 4.320 0.001 0.000 0.199 769 K C 1.367 177.445 176.600 -0.871 0.000 1.045 769 K CA 0.949 56.602 56.287 -1.058 0.000 0.962 769 K CB -0.020 31.769 32.500 -1.185 0.000 0.759 769 K HN 0.485 nan 8.250 nan 0.000 0.469 770 H N -1.288 117.512 119.070 -0.451 0.000 2.398 770 H HA 0.001 4.558 4.556 0.001 0.000 0.279 770 H C 1.444 176.680 175.328 -0.153 0.000 1.114 770 H CA 1.125 56.978 56.048 -0.326 0.000 1.609 770 H CB -0.256 29.183 29.762 -0.537 0.000 1.460 770 H HN 0.036 nan 8.280 nan 0.000 0.608 771 V N 0.770 120.747 119.914 0.105 0.000 3.515 771 V HA 0.110 4.231 4.120 0.001 0.000 0.298 771 V C 0.591 176.715 176.094 0.049 0.000 1.206 771 V CA 0.692 63.060 62.300 0.112 0.000 1.253 771 V CB -0.753 31.182 31.823 0.188 0.000 1.035 771 V HN 0.488 nan 8.190 nan 0.000 0.428 772 S N -0.224 115.451 115.700 -0.041 0.000 3.011 772 S HA -0.223 4.248 4.470 0.001 0.000 0.278 772 S C 1.464 176.086 174.600 0.036 0.000 1.300 772 S CA 1.720 59.888 58.200 -0.052 0.000 1.248 772 S CB -1.732 61.457 63.200 -0.017 0.000 1.517 772 S HN 2.498 nan 8.310 nan 0.000 0.685 773 G N -0.036 108.815 108.800 0.084 0.000 2.203 773 G HA2 -0.204 3.756 3.960 0.001 0.000 0.231 773 G HA3 -0.204 3.756 3.960 0.001 0.000 0.231 773 G C 0.050 175.103 174.900 0.256 0.000 1.058 773 G CA 0.327 45.520 45.100 0.154 0.000 0.781 773 G HN 0.490 nan 8.290 nan 0.000 0.496 774 Q N -1.186 118.788 119.800 0.290 0.000 2.189 774 Q HA 0.452 4.793 4.340 0.001 0.000 0.223 774 Q C 0.985 177.171 176.000 0.310 0.000 0.828 774 Q CA 0.645 56.695 55.803 0.411 0.000 0.967 774 Q CB 0.671 29.548 28.738 0.233 0.000 1.139 774 Q HN 0.749 nan 8.270 nan 0.000 0.497 775 M N 0.254 119.971 119.600 0.196 0.000 2.520 775 M HA 0.386 4.867 4.480 0.001 0.000 0.283 775 M C -1.052 175.217 176.300 -0.052 0.000 1.237 775 M CA -0.589 54.677 55.300 -0.056 0.000 0.885 775 M CB 2.612 35.205 32.600 -0.012 0.000 1.727 775 M HN -0.149 nan 8.290 nan 0.000 0.468 776 L N 2.298 123.403 121.223 -0.197 0.000 2.407 776 L HA 0.153 4.493 4.340 0.001 0.000 0.282 776 L C -1.007 175.786 176.870 -0.129 0.000 1.110 776 L CA -0.047 54.666 54.840 -0.211 0.000 0.863 776 L CB -0.200 41.720 42.059 -0.231 0.000 1.207 776 L HN 0.549 nan 8.230 nan 0.000 0.454 777 Y N 3.976 124.153 120.300 -0.205 0.000 2.714 777 Y HA 0.153 4.703 4.550 -0.000 0.000 0.333 777 Y C 0.684 176.496 175.900 -0.146 0.000 1.220 777 Y CA -0.310 57.721 58.100 -0.113 0.000 1.513 777 Y CB -0.054 38.365 38.460 -0.067 0.000 1.435 777 Y HN 0.463 nan 8.280 nan 0.000 0.489 778 F N 2.051 122.012 119.950 0.019 0.000 2.206 778 F HA 0.181 4.707 4.527 -0.001 0.000 0.298 778 F C 1.367 177.186 175.800 0.033 0.000 1.090 778 F CA 1.044 59.066 58.000 0.037 0.000 1.323 778 F CB 0.061 39.050 39.000 -0.018 0.000 1.028 778 F HN 0.418 nan 8.300 nan 0.000 0.492 779 A N -1.592 121.267 122.820 0.065 0.000 2.586 779 A HA 0.457 4.777 4.320 0.001 0.000 0.291 779 A C -2.236 175.139 177.584 -0.347 0.000 1.062 779 A CA -0.973 51.042 52.037 -0.036 0.000 0.666 779 A CB 0.088 19.094 19.000 0.009 0.000 1.281 779 A HN -0.149 nan 8.150 nan 0.000 0.421 780 P HA -0.063 nan 4.420 nan 0.000 0.225 780 P C 0.224 177.495 177.300 -0.049 0.000 1.148 780 P CA 1.783 64.776 63.100 -0.178 0.000 0.779 780 P CB 0.080 31.773 31.700 -0.012 0.000 0.780 781 D N -1.605 118.841 120.400 0.076 0.000 2.501 781 D HA 0.176 4.817 4.640 0.001 0.000 0.226 781 D C -0.065 176.307 176.300 0.120 0.000 1.198 781 D CA -0.363 53.720 54.000 0.138 0.000 0.830 781 D CB -0.229 40.731 40.800 0.268 0.000 1.014 781 D HN 0.038 nan 8.370 nan 0.000 0.496 782 L N 0.742 121.971 121.223 0.009 0.000 2.491 782 L HA 0.376 4.717 4.340 0.001 0.000 0.260 782 L C -1.932 174.932 176.870 -0.009 0.000 1.200 782 L CA -0.364 54.502 54.840 0.042 0.000 0.882 782 L CB 0.719 42.769 42.059 -0.015 0.000 1.058 782 L HN 0.015 nan 8.230 nan 0.000 0.487 783 I N 4.124 124.659 120.570 -0.059 0.000 2.390 783 I HA 0.356 4.527 4.170 0.001 0.000 0.283 783 I C -0.413 175.695 176.117 -0.015 0.000 1.016 783 I CA -0.578 60.666 61.300 -0.093 0.000 1.151 783 I CB 1.363 39.226 38.000 -0.227 0.000 1.293 783 I HN 0.270 nan 8.210 nan 0.000 0.458 784 L N 6.443 127.694 121.223 0.047 0.000 2.295 784 L HA 0.256 4.597 4.340 0.001 0.000 0.288 784 L C 0.396 177.194 176.870 -0.120 0.000 1.079 784 L CA -0.504 54.331 54.840 -0.007 0.000 0.830 784 L CB -0.312 41.783 42.059 0.060 0.000 1.200 784 L HN 0.681 nan 8.230 nan 0.000 0.438 785 N N 1.207 119.834 118.700 -0.121 0.000 2.347 785 N HA 0.015 4.756 4.740 0.001 0.000 0.253 785 N C 0.705 176.076 175.510 -0.232 0.000 1.274 785 N CA -0.575 52.373 53.050 -0.169 0.000 0.941 785 N CB 0.746 39.176 38.487 -0.095 0.000 1.200 785 N HN 0.405 nan 8.380 nan 0.000 0.514 786 E N -1.040 118.995 120.200 -0.276 0.000 2.070 786 E HA -0.306 4.044 4.350 0.001 0.000 0.197 786 E C 1.378 177.895 176.600 -0.139 0.000 1.004 786 E CA 1.494 57.747 56.400 -0.245 0.000 0.805 786 E CB -0.049 29.553 29.700 -0.163 0.000 0.744 786 E HN 0.685 nan 8.360 nan 0.000 0.451 787 Q N 0.887 120.616 119.800 -0.118 0.000 2.224 787 Q HA -0.120 4.220 4.340 0.001 0.000 0.203 787 Q C 1.853 177.781 176.000 -0.120 0.000 0.970 787 Q CA 1.318 57.052 55.803 -0.116 0.000 0.865 787 Q CB -0.166 28.521 28.738 -0.084 0.000 0.922 787 Q HN 0.074 nan 8.270 nan 0.000 0.445 788 R N -1.112 119.322 120.500 -0.109 0.000 2.193 788 R HA 0.059 4.400 4.340 0.001 0.000 0.213 788 R C 1.771 177.997 176.300 -0.123 0.000 1.055 788 R CA 0.854 56.896 56.100 -0.096 0.000 0.995 788 R CB 0.053 30.310 30.300 -0.072 0.000 0.893 788 R HN 0.346 nan 8.270 nan 0.000 0.459 789 M N 0.010 119.535 119.600 -0.126 0.000 2.334 789 M HA -0.031 4.450 4.480 0.001 0.000 0.266 789 M C 2.680 178.947 176.300 -0.055 0.000 1.082 789 M CA 1.623 56.867 55.300 -0.092 0.000 1.141 789 M CB -0.026 32.582 32.600 0.013 0.000 1.380 789 M HN 0.119 nan 8.290 nan 0.000 0.440 790 K N 1.303 121.576 120.400 -0.212 0.000 2.057 790 K HA -0.154 4.167 4.320 0.001 0.000 0.207 790 K C 1.406 177.861 176.600 -0.241 0.000 1.049 790 K CA 1.946 57.970 56.287 -0.438 0.000 0.931 790 K CB -1.184 31.052 32.500 -0.440 0.000 0.714 790 K HN 0.612 nan 8.250 nan 0.000 0.440 791 E N 0.929 121.026 120.200 -0.172 0.000 2.489 791 E HA -0.025 4.325 4.350 0.001 0.000 0.193 791 E C 2.130 178.663 176.600 -0.111 0.000 1.057 791 E CA 0.619 56.950 56.400 -0.114 0.000 0.866 791 E CB 0.154 29.804 29.700 -0.083 0.000 0.916 791 E HN 0.712 nan 8.360 nan 0.000 0.500 792 S N 0.497 116.066 115.700 -0.218 0.000 2.400 792 S HA -0.238 4.233 4.470 0.001 0.000 0.232 792 S C 1.527 176.038 174.600 -0.149 0.000 1.025 792 S CA 1.011 58.979 58.200 -0.387 0.000 0.993 792 S CB -0.064 62.466 63.200 -1.117 0.000 0.808 792 S HN 0.220 nan 8.310 nan 0.000 0.478 793 S N -0.760 114.906 115.700 -0.058 0.000 2.990 793 S HA -0.154 4.316 4.470 0.001 0.000 0.273 793 S C 0.041 174.852 174.600 0.352 0.000 1.323 793 S CA 0.776 59.074 58.200 0.165 0.000 1.084 793 S CB -2.377 60.964 63.200 0.235 0.000 1.323 793 S HN 1.647 nan 8.310 nan 0.000 0.682 794 F N -1.445 118.579 119.950 0.124 0.000 2.584 794 F HA 0.421 4.951 4.527 0.004 0.000 0.349 794 F C 0.369 176.202 175.800 0.055 0.000 1.308 794 F CA -0.277 57.778 58.000 0.092 0.000 1.020 794 F CB -0.943 38.049 39.000 -0.013 0.000 1.368 794 F HN 0.125 nan 8.300 nan 0.000 0.502 795 Y N 2.397 122.553 120.300 -0.241 0.000 2.283 795 Y HA -0.263 4.287 4.550 0.001 0.000 0.285 795 Y C 2.490 178.353 175.900 -0.061 0.000 1.176 795 Y CA 1.987 59.958 58.100 -0.214 0.000 1.229 795 Y CB -0.327 38.047 38.460 -0.143 0.000 0.975 795 Y HN 0.411 nan 8.280 nan 0.000 0.537 796 S N -0.414 115.255 115.700 -0.052 0.000 2.348 796 S HA -0.235 4.235 4.470 0.001 0.000 0.221 796 S C 1.963 176.504 174.600 -0.099 0.000 1.033 796 S CA 1.412 59.560 58.200 -0.087 0.000 1.010 796 S CB -1.171 62.063 63.200 0.057 0.000 0.891 796 S HN 0.403 nan 8.310 nan 0.000 0.442 797 L N 1.388 122.602 121.223 -0.015 0.000 2.083 797 L HA 0.065 4.405 4.340 0.001 0.000 0.209 797 L C 2.567 179.442 176.870 0.008 0.000 1.083 797 L CA 1.113 55.943 54.840 -0.017 0.000 0.752 797 L CB -0.934 41.059 42.059 -0.109 0.000 0.899 797 L HN 0.497 nan 8.230 nan 0.000 0.433 798 C N -1.004 118.286 119.300 -0.017 0.000 2.422 798 C HA -0.111 4.350 4.460 0.001 0.000 0.286 798 C C 2.590 177.529 174.990 -0.084 0.000 1.412 798 C CA 0.536 59.526 59.018 -0.046 0.000 1.786 798 C CB -1.099 26.538 27.740 -0.172 0.000 1.835 798 C HN 0.492 nan 8.230 nan 0.000 0.533 799 L N -0.408 120.717 121.223 -0.162 0.000 2.130 799 L HA -0.047 4.293 4.340 0.001 0.000 0.200 799 L C 2.684 179.561 176.870 0.012 0.000 1.075 799 L CA 1.526 56.323 54.840 -0.072 0.000 0.768 799 L CB -1.329 40.612 42.059 -0.196 0.000 0.933 799 L HN 0.211 nan 8.230 nan 0.000 0.451 800 T N 0.019 114.559 114.554 -0.024 0.000 2.699 800 T HA -0.242 4.109 4.350 0.001 0.000 0.268 800 T C 1.921 176.620 174.700 -0.002 0.000 1.036 800 T CA 1.558 63.648 62.100 -0.016 0.000 1.147 800 T CB -0.238 68.618 68.868 -0.021 0.000 0.862 800 T HN 0.204 nan 8.240 nan 0.000 0.446 801 M N -0.748 118.865 119.600 0.021 0.000 2.132 801 M HA -0.023 4.458 4.480 0.001 0.000 0.263 801 M C 2.056 178.388 176.300 0.055 0.000 1.065 801 M CA 1.319 56.633 55.300 0.024 0.000 1.122 801 M CB -0.333 32.301 32.600 0.056 0.000 1.365 801 M HN 0.337 nan 8.290 nan 0.000 0.411 802 W N 1.658 122.880 121.300 -0.130 0.000 3.077 802 W HA -0.036 4.624 4.660 -0.000 0.000 0.245 802 W C 1.742 178.174 176.519 -0.145 0.000 1.316 802 W CA 0.793 58.053 57.345 -0.141 0.000 1.537 802 W CB -0.387 29.008 29.460 -0.108 0.000 1.131 802 W HN 0.300 nan 8.180 nan 0.000 0.695 803 Q N -0.577 119.192 119.800 -0.052 0.000 2.269 803 Q HA -0.078 4.263 4.340 0.001 0.000 0.201 803 Q C 2.073 177.944 176.000 -0.214 0.000 0.946 803 Q CA 1.298 57.006 55.803 -0.158 0.000 0.877 803 Q CB -0.048 28.634 28.738 -0.093 0.000 0.963 803 Q HN 0.323 nan 8.270 nan 0.000 0.472 804 I N 1.617 122.044 120.570 -0.238 0.000 2.193 804 I HA -0.146 4.024 4.170 0.001 0.000 0.240 804 I C -0.714 174.963 176.117 -0.733 0.000 1.084 804 I CA 0.688 61.742 61.300 -0.410 0.000 1.365 804 I CB -1.299 36.465 38.000 -0.393 0.000 1.064 804 I HN 0.108 nan 8.210 nan 0.000 0.410 805 P HA -0.190 nan 4.420 nan 0.000 0.218 805 P C 1.279 178.376 177.300 -0.338 0.000 1.148 805 P CA 1.502 64.289 63.100 -0.521 0.000 0.822 805 P CB -0.106 31.480 31.700 -0.189 0.000 0.784 806 Q N -0.140 119.445 119.800 -0.358 0.000 2.137 806 Q HA -0.087 4.254 4.340 0.001 0.000 0.198 806 Q C 2.122 177.988 176.000 -0.223 0.000 0.960 806 Q CA 0.913 56.522 55.803 -0.324 0.000 0.847 806 Q CB -0.499 27.960 28.738 -0.464 0.000 0.915 806 Q HN 0.355 nan 8.270 nan 0.000 0.448 807 E N 0.113 120.195 120.200 -0.198 0.000 2.333 807 E HA -0.062 4.289 4.350 0.001 0.000 0.198 807 E C 1.598 178.232 176.600 0.057 0.000 1.007 807 E CA 0.454 56.814 56.400 -0.067 0.000 0.845 807 E CB -0.044 29.640 29.700 -0.027 0.000 0.766 807 E HN 0.415 nan 8.360 nan 0.000 0.507 808 F N -0.503 119.238 119.950 -0.347 0.000 2.270 808 F HA -0.116 4.411 4.527 -0.000 0.000 0.295 808 F C 2.231 177.487 175.800 -0.907 0.000 1.087 808 F CA 0.078 57.712 58.000 -0.610 0.000 1.365 808 F CB 0.341 38.885 39.000 -0.760 0.000 1.056 808 F HN -0.111 nan 8.300 nan 0.000 0.506 809 V N 0.406 120.056 119.914 -0.439 0.000 2.548 809 V HA -0.253 3.868 4.120 0.001 0.000 0.249 809 V C 2.197 178.212 176.094 -0.132 0.000 1.055 809 V CA 1.555 63.711 62.300 -0.241 0.000 1.065 809 V CB -0.587 31.213 31.823 -0.038 0.000 0.681 809 V HN 0.248 nan 8.190 nan 0.000 0.462 810 K N 0.660 120.986 120.400 -0.124 0.000 1.985 810 K HA -0.131 4.190 4.320 0.001 0.000 0.210 810 K C 2.017 178.582 176.600 -0.059 0.000 1.047 810 K CA 1.747 57.990 56.287 -0.073 0.000 0.932 810 K CB -0.224 32.239 32.500 -0.062 0.000 0.716 810 K HN 0.409 nan 8.250 nan 0.000 0.439 811 L N 0.720 121.901 121.223 -0.069 0.000 2.418 811 L HA 0.001 4.342 4.340 0.001 0.000 0.218 811 L C 1.259 178.091 176.870 -0.064 0.000 1.125 811 L CA 0.813 55.623 54.840 -0.050 0.000 0.835 811 L CB -0.536 41.503 42.059 -0.034 0.000 0.953 811 L HN 0.515 nan 8.230 nan 0.000 0.454 812 Q N -0.061 119.665 119.800 -0.123 0.000 2.463 812 Q HA -0.152 4.188 4.340 0.001 0.000 0.299 812 Q C 0.138 176.126 176.000 -0.021 0.000 1.353 812 Q CA 0.898 56.680 55.803 -0.035 0.000 0.828 812 Q CB -3.237 25.527 28.738 0.042 0.000 1.157 812 Q HN 0.257 nan 8.270 nan 0.000 0.436 813 V N 1.735 121.559 119.914 -0.149 0.000 2.788 813 V HA 0.351 4.471 4.120 0.001 0.000 0.307 813 V C 1.428 177.613 176.094 0.150 0.000 1.069 813 V CA 0.382 62.642 62.300 -0.066 0.000 1.173 813 V CB 1.243 32.900 31.823 -0.276 0.000 0.925 813 V HN 1.330 nan 8.190 nan 0.000 0.492 814 S N 3.222 119.016 115.700 0.156 0.000 2.652 814 S HA 0.254 4.724 4.470 0.001 0.000 0.270 814 S C 0.771 175.514 174.600 0.238 0.000 1.243 814 S CA -0.328 58.006 58.200 0.223 0.000 0.999 814 S CB 1.440 64.713 63.200 0.122 0.000 0.973 814 S HN 0.728 nan 8.310 nan 0.000 0.544 815 Q N 0.217 120.159 119.800 0.238 0.000 2.084 815 Q HA -0.166 4.174 4.340 0.001 0.000 0.202 815 Q C 1.489 177.488 176.000 -0.003 0.000 0.978 815 Q CA 1.831 57.639 55.803 0.008 0.000 0.844 815 Q CB -0.236 28.568 28.738 0.110 0.000 0.898 815 Q HN 0.857 nan 8.270 nan 0.000 0.426 816 E N 0.676 120.903 120.200 0.045 0.000 2.118 816 E HA -0.201 4.150 4.350 0.001 0.000 0.195 816 E C 1.709 178.324 176.600 0.025 0.000 0.992 816 E CA 1.579 58.000 56.400 0.035 0.000 0.804 816 E CB -0.032 29.695 29.700 0.045 0.000 0.741 816 E HN 0.445 nan 8.360 nan 0.000 0.458 817 E N -0.453 119.769 120.200 0.036 0.000 2.107 817 E HA -0.129 4.222 4.350 0.001 0.000 0.191 817 E C 1.707 178.322 176.600 0.024 0.000 0.982 817 E CA 0.603 57.021 56.400 0.031 0.000 0.809 817 E CB -0.185 29.538 29.700 0.038 0.000 0.756 817 E HN 0.198 nan 8.360 nan 0.000 0.459 818 F N 1.812 121.643 119.950 -0.199 0.000 2.026 818 F HA -0.234 4.294 4.527 0.002 0.000 0.296 818 F C 1.872 177.587 175.800 -0.141 0.000 1.133 818 F CA 1.547 59.370 58.000 -0.295 0.000 1.188 818 F CB -0.526 37.877 39.000 -0.995 0.000 0.968 818 F HN -0.098 nan 8.300 nan 0.000 0.476 819 L N -0.381 120.624 121.223 -0.364 0.000 2.043 819 L HA -0.343 3.998 4.340 0.001 0.000 0.212 819 L C 2.678 179.433 176.870 -0.191 0.000 1.075 819 L CA 1.647 56.284 54.840 -0.339 0.000 0.752 819 L CB -1.369 40.633 42.059 -0.096 0.000 0.891 819 L HN 0.328 nan 8.230 nan 0.000 0.432 820 C N -0.627 118.623 119.300 -0.082 0.000 2.446 820 C HA -0.142 4.318 4.460 0.001 0.000 0.277 820 C C 2.894 177.834 174.990 -0.083 0.000 1.275 820 C CA 0.685 59.697 59.018 -0.010 0.000 1.727 820 C CB -0.645 27.122 27.740 0.046 0.000 2.010 820 C HN 0.493 nan 8.230 nan 0.000 0.486 821 M N 0.648 120.173 119.600 -0.124 0.000 2.159 821 M HA -0.168 4.313 4.480 0.001 0.000 0.263 821 M C 2.299 178.394 176.300 -0.342 0.000 1.063 821 M CA 1.631 56.814 55.300 -0.195 0.000 1.110 821 M CB -0.485 32.051 32.600 -0.106 0.000 1.374 821 M HN 0.353 nan 8.290 nan 0.000 0.411 822 K N 0.400 120.581 120.400 -0.365 0.000 2.057 822 K HA -0.136 4.185 4.320 0.001 0.000 0.207 822 K C 1.630 178.110 176.600 -0.200 0.000 1.049 822 K CA 1.314 57.376 56.287 -0.376 0.000 0.931 822 K CB -0.039 32.178 32.500 -0.471 0.000 0.714 822 K HN 0.123 nan 8.250 nan 0.000 0.440 823 V N 1.532 121.355 119.914 -0.151 0.000 2.407 823 V HA -0.230 3.890 4.120 0.001 0.000 0.248 823 V C 2.229 178.212 176.094 -0.185 0.000 1.055 823 V CA 1.533 63.720 62.300 -0.188 0.000 1.049 823 V CB -0.328 31.179 31.823 -0.527 0.000 0.662 823 V HN 0.349 nan 8.190 nan 0.000 0.455 824 L N -0.892 120.246 121.223 -0.142 0.000 2.131 824 L HA -0.161 4.180 4.340 0.001 0.000 0.210 824 L C 2.330 179.176 176.870 -0.040 0.000 1.092 824 L CA 1.297 56.111 54.840 -0.042 0.000 0.759 824 L CB -0.396 41.672 42.059 0.015 0.000 0.903 824 L HN 0.327 nan 8.230 nan 0.000 0.435 825 L N -0.766 120.371 121.223 -0.143 0.000 2.093 825 L HA -0.204 4.137 4.340 0.001 0.000 0.208 825 L C 2.416 179.261 176.870 -0.041 0.000 1.085 825 L CA 0.588 55.335 54.840 -0.156 0.000 0.755 825 L CB -0.288 41.585 42.059 -0.311 0.000 0.904 825 L HN 0.263 nan 8.230 nan 0.000 0.435 826 L N -0.327 120.891 121.223 -0.009 0.000 2.362 826 L HA -0.099 4.242 4.340 0.001 0.000 0.219 826 L C 1.397 178.356 176.870 0.149 0.000 1.134 826 L CA 1.696 56.577 54.840 0.068 0.000 0.807 826 L CB -0.060 42.026 42.059 0.045 0.000 0.927 826 L HN 0.165 nan 8.230 nan 0.000 0.447 827 L N -1.036 120.273 121.223 0.144 0.000 3.168 827 L HA 0.293 4.633 4.340 0.001 0.000 0.277 827 L C 0.943 177.978 176.870 0.274 0.000 1.245 827 L CA -0.171 54.845 54.840 0.294 0.000 1.035 827 L CB -0.169 42.009 42.059 0.199 0.000 1.399 827 L HN 0.027 nan 8.230 nan 0.000 0.580 828 N N 0.045 118.850 118.700 0.175 0.000 2.336 828 N HA 0.063 4.803 4.740 0.001 0.000 0.189 828 N C -0.310 175.318 175.510 0.198 0.000 1.113 828 N CA 0.459 53.599 53.050 0.151 0.000 0.858 828 N CB 0.595 39.130 38.487 0.080 0.000 0.970 828 N HN 0.065 nan 8.380 nan 0.000 0.471 829 T N 0.636 115.316 114.554 0.210 0.000 2.991 829 T HA 0.507 4.858 4.350 0.001 0.000 0.303 829 T C -0.371 174.476 174.700 0.244 0.000 1.015 829 T CA -0.665 61.547 62.100 0.187 0.000 1.007 829 T CB 1.455 70.412 68.868 0.149 0.000 1.034 829 T HN 0.097 nan 8.240 nan 0.000 0.446 830 I N 0.213 120.868 120.570 0.142 0.000 3.108 830 I HA 0.826 4.997 4.170 0.001 0.000 0.312 830 I C -3.103 173.118 176.117 0.173 0.000 1.095 830 I CA -3.530 57.829 61.300 0.099 0.000 1.000 830 I CB 1.956 39.848 38.000 -0.179 0.000 1.229 830 I HN 0.255 nan 8.210 nan 0.000 0.454 831 P HA 0.240 nan 4.420 nan 0.000 0.272 831 P C 0.579 177.894 177.300 0.025 0.000 1.223 831 P CA -0.272 62.916 63.100 0.147 0.000 0.784 831 P CB 0.756 32.502 31.700 0.076 0.000 0.923 832 L N 1.520 122.748 121.223 0.008 0.000 2.083 832 L HA -0.164 4.177 4.340 0.001 0.000 0.209 832 L C 1.963 178.822 176.870 -0.019 0.000 1.083 832 L CA 1.486 56.317 54.840 -0.016 0.000 0.752 832 L CB -0.673 41.373 42.059 -0.021 0.000 0.899 832 L HN 0.522 nan 8.230 nan 0.000 0.433 833 E N 0.871 121.061 120.200 -0.017 0.000 2.463 833 E HA 0.133 4.483 4.350 0.001 0.000 0.191 833 E C 0.880 177.455 176.600 -0.042 0.000 1.083 833 E CA 0.696 57.080 56.400 -0.027 0.000 0.872 833 E CB -0.273 29.412 29.700 -0.026 0.000 0.966 833 E HN 0.351 nan 8.360 nan 0.000 0.491 834 G N 0.714 109.483 108.800 -0.052 0.000 2.782 834 G HA2 -0.236 3.725 3.960 0.001 0.000 0.228 834 G HA3 -0.236 3.725 3.960 0.001 0.000 0.228 834 G C -0.642 174.182 174.900 -0.127 0.000 1.372 834 G CA -0.190 44.856 45.100 -0.090 0.000 0.862 834 G HN 0.225 nan 8.290 nan 0.000 0.547 835 L N 0.304 121.420 121.223 -0.179 0.000 2.352 835 L HA 0.515 4.855 4.340 0.001 0.000 0.269 835 L C 2.140 178.931 176.870 -0.132 0.000 1.034 835 L CA -1.221 53.501 54.840 -0.197 0.000 0.806 835 L CB 1.370 43.243 42.059 -0.310 0.000 1.244 835 L HN 0.704 nan 8.230 nan 0.000 0.447 836 R N 0.205 120.620 120.500 -0.141 0.000 2.070 836 R HA -0.055 4.285 4.340 0.001 0.000 0.233 836 R C 0.769 177.046 176.300 -0.040 0.000 1.137 836 R CA 1.232 57.258 56.100 -0.123 0.000 0.945 836 R CB -0.250 29.902 30.300 -0.247 0.000 0.845 836 R HN 0.545 nan 8.270 nan 0.000 0.430 837 S N 1.916 117.612 115.700 -0.007 0.000 3.149 837 S HA 0.046 4.517 4.470 0.001 0.000 0.228 837 S C 0.916 175.556 174.600 0.068 0.000 1.393 837 S CA -0.284 57.940 58.200 0.041 0.000 1.224 837 S CB 0.882 64.115 63.200 0.055 0.000 1.112 837 S HN 0.162 nan 8.310 nan 0.000 0.502 838 Q N 2.253 122.075 119.800 0.037 0.000 2.135 838 Q HA -0.133 4.207 4.340 0.001 0.000 0.204 838 Q C 1.806 177.906 176.000 0.168 0.000 0.981 838 Q CA 2.160 58.010 55.803 0.078 0.000 0.856 838 Q CB -0.911 27.842 28.738 0.025 0.000 0.902 838 Q HN 0.569 nan 8.270 nan 0.000 0.425 839 T N 0.880 115.495 114.554 0.103 0.000 2.643 839 T HA -0.194 4.156 4.350 0.001 0.000 0.264 839 T C 1.669 176.428 174.700 0.098 0.000 1.045 839 T CA 1.654 63.807 62.100 0.089 0.000 1.155 839 T CB -0.378 68.520 68.868 0.051 0.000 0.863 839 T HN 0.491 nan 8.240 nan 0.000 0.420 840 Q N 0.531 120.385 119.800 0.089 0.000 2.112 840 Q HA -0.155 4.186 4.340 0.001 0.000 0.206 840 Q C 2.183 178.248 176.000 0.109 0.000 0.987 840 Q CA 1.628 57.477 55.803 0.075 0.000 0.858 840 Q CB -0.709 28.063 28.738 0.057 0.000 0.905 840 Q HN 0.593 nan 8.270 nan 0.000 0.420 841 F N 2.293 122.253 119.950 0.015 0.000 2.134 841 F HA -0.160 4.369 4.527 0.003 0.000 0.299 841 F C 2.149 177.980 175.800 0.051 0.000 1.097 841 F CA 1.724 59.745 58.000 0.035 0.000 1.264 841 F CB -0.087 38.926 39.000 0.022 0.000 1.001 841 F HN -0.051 nan 8.300 nan 0.000 0.479 842 E N 0.584 120.856 120.200 0.121 0.000 2.160 842 E HA -0.204 4.147 4.350 0.001 0.000 0.195 842 E C 1.970 178.509 176.600 -0.102 0.000 0.991 842 E CA 1.828 58.218 56.400 -0.015 0.000 0.810 842 E CB -0.231 29.541 29.700 0.119 0.000 0.742 842 E HN 0.668 nan 8.360 nan 0.000 0.466 843 E N -0.576 119.593 120.200 -0.053 0.000 2.122 843 E HA -0.090 4.261 4.350 0.001 0.000 0.190 843 E C 2.040 178.602 176.600 -0.064 0.000 0.977 843 E CA 0.724 57.097 56.400 -0.046 0.000 0.820 843 E CB -0.165 29.526 29.700 -0.016 0.000 0.770 843 E HN 0.333 nan 8.360 nan 0.000 0.462 844 M N 1.055 120.617 119.600 -0.063 0.000 2.086 844 M HA -0.176 4.305 4.480 0.001 0.000 0.261 844 M C 2.489 178.829 176.300 0.068 0.000 1.067 844 M CA 1.460 56.771 55.300 0.020 0.000 1.116 844 M CB 0.032 32.685 32.600 0.088 0.000 1.348 844 M HN -0.085 nan 8.290 nan 0.000 0.407 845 R N -0.546 119.860 120.500 -0.157 0.000 2.075 845 R HA -0.106 4.235 4.340 0.001 0.000 0.232 845 R C 2.037 178.334 176.300 -0.005 0.000 1.126 845 R CA 1.934 57.961 56.100 -0.122 0.000 0.963 845 R CB -0.261 29.766 30.300 -0.455 0.000 0.858 845 R HN 0.376 nan 8.270 nan 0.000 0.435 846 S N 0.297 115.963 115.700 -0.057 0.000 2.370 846 S HA -0.115 4.355 4.470 0.001 0.000 0.226 846 S C 1.919 176.520 174.600 0.003 0.000 1.033 846 S CA 1.716 59.913 58.200 -0.005 0.000 1.011 846 S CB -0.092 63.095 63.200 -0.022 0.000 0.852 846 S HN 0.380 nan 8.310 nan 0.000 0.457 847 S N 0.019 115.692 115.700 -0.045 0.000 2.406 847 S HA -0.003 4.468 4.470 0.001 0.000 0.228 847 S C 1.505 176.007 174.600 -0.163 0.000 1.020 847 S CA 0.833 58.957 58.200 -0.127 0.000 0.965 847 S CB -0.325 62.744 63.200 -0.218 0.000 0.798 847 S HN 0.541 nan 8.310 nan 0.000 0.488 848 Y N 1.378 121.668 120.300 -0.016 0.000 2.395 848 Y HA 0.157 4.709 4.550 0.003 0.000 0.293 848 Y C 1.949 177.864 175.900 0.025 0.000 1.123 848 Y CA 0.177 58.275 58.100 -0.004 0.000 1.227 848 Y CB -0.381 38.070 38.460 -0.015 0.000 1.012 848 Y HN 0.208 nan 8.280 nan 0.000 0.552 849 I N -0.415 120.265 120.570 0.183 0.000 2.202 849 I HA -0.302 3.868 4.170 0.001 0.000 0.242 849 I C 2.243 178.455 176.117 0.158 0.000 1.091 849 I CA 1.321 62.738 61.300 0.195 0.000 1.368 849 I CB -0.357 37.790 38.000 0.246 0.000 1.058 849 I HN 0.079 nan 8.210 nan 0.000 0.410 850 R N 0.398 120.946 120.500 0.081 0.000 2.159 850 R HA -0.213 4.127 4.340 0.001 0.000 0.237 850 R C 2.058 178.369 176.300 0.018 0.000 1.131 850 R CA 1.252 57.367 56.100 0.026 0.000 0.982 850 R CB -0.252 30.038 30.300 -0.018 0.000 0.868 850 R HN 0.289 nan 8.270 nan 0.000 0.453 851 E N 0.771 120.983 120.200 0.019 0.000 2.285 851 E HA -0.099 4.252 4.350 0.001 0.000 0.194 851 E C 1.607 178.243 176.600 0.060 0.000 0.997 851 E CA 0.337 56.746 56.400 0.016 0.000 0.845 851 E CB 0.030 29.724 29.700 -0.010 0.000 0.782 851 E HN 0.115 nan 8.360 nan 0.000 0.491 852 L N 0.152 121.432 121.223 0.095 0.000 2.109 852 L HA 0.047 4.388 4.340 0.001 0.000 0.207 852 L C 1.854 178.791 176.870 0.111 0.000 1.086 852 L CA 1.358 56.255 54.840 0.095 0.000 0.760 852 L CB -0.210 41.901 42.059 0.088 0.000 0.910 852 L HN 0.215 nan 8.230 nan 0.000 0.437 853 I N -0.629 120.015 120.570 0.122 0.000 2.286 853 I HA -0.304 3.867 4.170 0.001 0.000 0.248 853 I C 2.295 178.438 176.117 0.043 0.000 1.115 853 I CA 1.244 62.594 61.300 0.084 0.000 1.392 853 I CB -0.353 37.639 38.000 -0.012 0.000 1.065 853 I HN 0.259 nan 8.210 nan 0.000 0.418 854 K N 0.951 121.369 120.400 0.030 0.000 2.097 854 K HA -0.103 4.217 4.320 0.001 0.000 0.205 854 K C 2.281 178.899 176.600 0.030 0.000 1.050 854 K CA 1.401 57.699 56.287 0.018 0.000 0.938 854 K CB -0.248 32.257 32.500 0.008 0.000 0.718 854 K HN 0.286 nan 8.250 nan 0.000 0.442 855 A N 1.515 124.360 122.820 0.041 0.000 1.933 855 A HA -0.140 4.181 4.320 0.001 0.000 0.218 855 A C 2.087 179.699 177.584 0.047 0.000 1.175 855 A CA 1.290 53.353 52.037 0.044 0.000 0.628 855 A CB -0.559 18.469 19.000 0.047 0.000 0.814 855 A HN 0.183 nan 8.150 nan 0.000 0.444 856 I N -0.528 120.076 120.570 0.056 0.000 2.353 856 I HA -0.109 4.062 4.170 0.001 0.000 0.248 856 I C 2.555 178.699 176.117 0.045 0.000 1.119 856 I CA 0.903 62.239 61.300 0.060 0.000 1.417 856 I CB -0.569 37.485 38.000 0.090 0.000 1.078 856 I HN 0.371 nan 8.210 nan 0.000 0.421 857 G N 1.143 109.964 108.800 0.035 0.000 2.535 857 G HA2 -0.131 3.830 3.960 0.001 0.000 0.218 857 G HA3 -0.131 3.830 3.960 0.001 0.000 0.218 857 G C 1.608 176.521 174.900 0.021 0.000 1.122 857 G CA 0.224 45.338 45.100 0.022 0.000 0.769 857 G HN 0.305 nan 8.290 nan 0.000 0.549 858 L N -1.371 119.868 121.223 0.026 0.000 2.551 858 L HA 0.182 4.522 4.340 0.001 0.000 0.228 858 L C 2.559 179.444 176.870 0.025 0.000 1.153 858 L CA 0.543 55.398 54.840 0.025 0.000 0.851 858 L CB -0.050 42.026 42.059 0.029 0.000 0.959 858 L HN 0.197 nan 8.230 nan 0.000 0.451 859 R N -2.017 118.500 120.500 0.028 0.000 4.512 859 R HA 0.186 4.527 4.340 0.001 0.000 0.113 859 R C 0.154 176.470 176.300 0.026 0.000 1.445 859 R CA -0.574 55.542 56.100 0.027 0.000 1.001 859 R CB 0.147 30.466 30.300 0.031 0.000 1.175 859 R HN -0.025 nan 8.270 nan 0.000 0.408 863 V N -2.616 117.301 119.914 0.006 0.000 3.151 863 V HA 0.440 4.561 4.120 0.001 0.000 0.235 863 V C 1.687 177.784 176.094 0.005 0.000 1.501 863 V CA 1.096 63.397 62.300 0.001 0.000 1.211 863 V CB 0.148 31.969 31.823 -0.002 0.000 1.049 863 V HN 0.551 nan 8.190 nan 0.000 0.455 864 V N 1.559 121.479 119.914 0.009 0.000 2.788 864 V HA 0.062 4.182 4.120 0.001 0.000 0.241 864 V C 2.627 178.735 176.094 0.023 0.000 1.083 864 V CA 2.225 64.532 62.300 0.012 0.000 1.103 864 V CB 0.844 32.672 31.823 0.007 0.000 0.800 864 V HN 0.760 nan 8.190 nan 0.000 0.476 865 S N 0.943 116.656 115.700 0.023 0.000 2.474 865 S HA -0.131 4.340 4.470 0.001 0.000 0.235 865 S C 1.868 176.496 174.600 0.046 0.000 0.997 865 S CA 1.527 59.746 58.200 0.031 0.000 0.949 865 S CB -0.495 62.719 63.200 0.024 0.000 0.766 865 S HN 0.819 nan 8.310 nan 0.000 0.517 866 S N 1.489 117.216 115.700 0.045 0.000 2.371 866 S HA 0.078 4.548 4.470 0.001 0.000 0.219 866 S C 1.879 176.534 174.600 0.092 0.000 1.040 866 S CA 0.671 58.907 58.200 0.060 0.000 0.958 866 S CB -1.043 62.178 63.200 0.035 0.000 0.860 866 S HN 0.482 nan 8.310 nan 0.000 0.487 867 S N 1.182 116.921 115.700 0.065 0.000 2.500 867 S HA -0.045 4.426 4.470 0.001 0.000 0.239 867 S C 2.134 176.821 174.600 0.145 0.000 0.989 867 S CA 1.379 59.630 58.200 0.085 0.000 0.951 867 S CB -0.635 62.587 63.200 0.036 0.000 0.759 867 S HN 0.765 nan 8.310 nan 0.000 0.523 868 Q N 0.851 120.721 119.800 0.117 0.000 2.226 868 Q HA 0.250 4.591 4.340 0.001 0.000 0.199 868 Q C 1.998 178.096 176.000 0.163 0.000 0.945 868 Q CA 0.925 56.797 55.803 0.115 0.000 0.861 868 Q CB -0.717 28.057 28.738 0.060 0.000 0.953 868 Q HN 0.676 nan 8.270 nan 0.000 0.490 869 R N -1.339 119.249 120.500 0.146 0.000 2.235 869 R HA 0.076 4.416 4.340 0.001 0.000 0.213 869 R C 1.753 178.143 176.300 0.150 0.000 1.059 869 R CA 0.796 56.972 56.100 0.128 0.000 0.997 869 R CB -0.253 30.102 30.300 0.092 0.000 0.884 869 R HN 0.529 nan 8.270 nan 0.000 0.462 870 F N -0.094 119.894 119.950 0.063 0.000 2.407 870 F HA -0.146 4.382 4.527 0.001 0.000 0.299 870 F C 1.548 177.392 175.800 0.074 0.000 1.097 870 F CA 0.942 58.964 58.000 0.036 0.000 1.422 870 F CB -0.127 38.900 39.000 0.045 0.000 1.067 870 F HN 0.031 nan 8.300 nan 0.000 0.539 871 Y N 1.260 121.596 120.300 0.061 0.000 2.177 871 Y HA -0.158 4.394 4.550 0.002 0.000 0.291 871 Y C 2.696 178.599 175.900 0.006 0.000 1.117 871 Y CA 2.005 60.128 58.100 0.038 0.000 1.114 871 Y CB -0.846 37.632 38.460 0.029 0.000 1.017 871 Y HN 0.250 nan 8.280 nan 0.000 0.505 872 Q N 0.161 120.048 119.800 0.145 0.000 2.077 872 Q HA -0.228 4.112 4.340 0.001 0.000 0.206 872 Q C 2.120 178.082 176.000 -0.063 0.000 0.989 872 Q CA 2.421 58.257 55.803 0.055 0.000 0.853 872 Q CB -0.968 27.834 28.738 0.107 0.000 0.907 872 Q HN 0.541 nan 8.270 nan 0.000 0.418 873 L N 1.466 122.632 121.223 -0.095 0.000 2.046 873 L HA -0.143 4.198 4.340 0.001 0.000 0.208 873 L C 2.837 179.547 176.870 -0.266 0.000 1.077 873 L CA 1.833 56.592 54.840 -0.135 0.000 0.747 873 L CB -0.919 41.057 42.059 -0.138 0.000 0.896 873 L HN 0.528 nan 8.230 nan 0.000 0.432 874 T N -3.515 110.746 114.554 -0.487 0.000 3.085 874 T HA -0.122 4.228 4.350 0.001 0.000 0.263 874 T C 1.713 176.194 174.700 -0.365 0.000 1.127 874 T CA 0.707 62.356 62.100 -0.751 0.000 1.103 874 T CB 0.014 68.071 68.868 -1.352 0.000 0.921 874 T HN 0.014 nan 8.240 nan 0.000 0.510 875 K N 0.948 121.224 120.400 -0.207 0.000 2.186 875 K HA 0.328 4.648 4.320 0.001 0.000 0.202 875 K C 1.991 178.581 176.600 -0.017 0.000 1.052 875 K CA 0.451 56.690 56.287 -0.080 0.000 0.965 875 K CB -0.724 31.651 32.500 -0.209 0.000 0.746 875 K HN 0.413 nan 8.250 nan 0.000 0.457 876 L N 0.355 121.563 121.223 -0.026 0.000 2.017 876 L HA -0.117 4.224 4.340 0.001 0.000 0.208 876 L C 1.877 178.772 176.870 0.042 0.000 1.073 876 L CA 1.268 56.134 54.840 0.043 0.000 0.745 876 L CB -0.194 41.926 42.059 0.102 0.000 0.894 876 L HN 0.192 nan 8.230 nan 0.000 0.432 877 L N -0.597 120.621 121.223 -0.008 0.000 2.083 877 L HA -0.248 4.093 4.340 0.001 0.000 0.209 877 L C 2.190 179.121 176.870 0.102 0.000 1.083 877 L CA 1.181 56.015 54.840 -0.010 0.000 0.752 877 L CB -0.851 41.209 42.059 0.003 0.000 0.899 877 L HN 0.307 nan 8.230 nan 0.000 0.433 878 D N 0.121 120.619 120.400 0.162 0.000 2.117 878 D HA -0.145 4.496 4.640 0.001 0.000 0.197 878 D C 1.975 178.413 176.300 0.232 0.000 0.987 878 D CA 1.015 55.158 54.000 0.238 0.000 0.829 878 D CB -0.231 40.646 40.800 0.129 0.000 0.961 878 D HN 0.254 nan 8.370 nan 0.000 0.460 879 N N 0.280 119.053 118.700 0.121 0.000 2.309 879 N HA -0.051 4.690 4.740 0.001 0.000 0.182 879 N C 1.964 177.511 175.510 0.062 0.000 1.018 879 N CA 0.195 53.297 53.050 0.086 0.000 0.876 879 N CB -0.296 38.224 38.487 0.055 0.000 0.972 879 N HN 0.266 nan 8.380 nan 0.000 0.434 880 L N 0.052 121.289 121.223 0.023 0.000 2.127 880 L HA -0.199 4.142 4.340 0.001 0.000 0.211 880 L C 1.896 178.701 176.870 -0.107 0.000 1.089 880 L CA 1.158 55.960 54.840 -0.063 0.000 0.757 880 L CB -0.585 41.394 42.059 -0.133 0.000 0.899 880 L HN 0.238 nan 8.230 nan 0.000 0.434 881 H N -0.082 118.963 119.070 -0.041 0.000 2.319 881 H HA -0.190 4.366 4.556 0.000 0.000 0.297 881 H C 2.017 177.314 175.328 -0.051 0.000 1.097 881 H CA 1.996 58.014 56.048 -0.050 0.000 1.285 881 H CB -0.098 29.641 29.762 -0.038 0.000 1.368 881 H HN 0.398 nan 8.280 nan 0.000 0.495 882 D N 0.097 120.552 120.400 0.092 0.000 2.149 882 D HA -0.109 4.532 4.640 0.001 0.000 0.201 882 D C 2.203 178.501 176.300 -0.004 0.000 0.972 882 D CA 0.694 54.717 54.000 0.039 0.000 0.835 882 D CB -0.160 40.663 40.800 0.038 0.000 0.966 882 D HN 0.293 nan 8.370 nan 0.000 0.476 883 L N 1.121 122.331 121.223 -0.022 0.000 2.093 883 L HA -0.138 4.203 4.340 0.001 0.000 0.208 883 L C 2.352 179.163 176.870 -0.099 0.000 1.085 883 L CA 0.854 55.667 54.840 -0.046 0.000 0.755 883 L CB 0.008 42.042 42.059 -0.042 0.000 0.904 883 L HN -0.182 nan 8.230 nan 0.000 0.435 884 V N 0.055 119.873 119.914 -0.160 0.000 2.427 884 V HA -0.284 3.836 4.120 0.001 0.000 0.248 884 V C 2.532 178.390 176.094 -0.393 0.000 1.051 884 V CA 2.005 64.104 62.300 -0.336 0.000 1.048 884 V CB -0.481 31.094 31.823 -0.414 0.000 0.666 884 V HN 0.481 nan 8.190 nan 0.000 0.456 885 K N -0.296 120.010 120.400 -0.157 0.000 2.147 885 K HA -0.247 4.073 4.320 0.001 0.000 0.205 885 K C 2.205 178.814 176.600 0.015 0.000 1.049 885 K CA 1.617 57.901 56.287 -0.004 0.000 0.936 885 K CB -0.073 32.456 32.500 0.047 0.000 0.722 885 K HN 0.503 nan 8.250 nan 0.000 0.446 886 Q N 0.311 120.102 119.800 -0.016 0.000 2.079 886 Q HA -0.103 4.238 4.340 0.001 0.000 0.200 886 Q C 2.007 178.034 176.000 0.045 0.000 0.974 886 Q CA 1.337 57.155 55.803 0.025 0.000 0.840 886 Q CB 0.041 28.784 28.738 0.010 0.000 0.898 886 Q HN 0.350 nan 8.270 nan 0.000 0.430 887 L N -0.975 120.227 121.223 -0.034 0.000 2.141 887 L HA -0.174 4.167 4.340 0.001 0.000 0.209 887 L C 2.127 179.044 176.870 0.079 0.000 1.094 887 L CA 1.160 55.989 54.840 -0.018 0.000 0.763 887 L CB -0.530 41.454 42.059 -0.125 0.000 0.908 887 L HN 0.357 nan 8.230 nan 0.000 0.437 888 H N -0.590 118.483 119.070 0.005 0.000 2.293 888 H HA -0.222 4.336 4.556 0.003 0.000 0.300 888 H C 2.183 177.550 175.328 0.064 0.000 1.082 888 H CA 1.349 57.396 56.048 -0.003 0.000 1.308 888 H CB 0.076 29.806 29.762 -0.054 0.000 1.375 888 H HN 0.116 nan 8.280 nan 0.000 0.495 889 L N 0.357 121.704 121.223 0.208 0.000 2.042 889 L HA -0.249 4.091 4.340 0.001 0.000 0.210 889 L C 2.167 179.134 176.870 0.163 0.000 1.076 889 L CA 1.635 56.563 54.840 0.147 0.000 0.749 889 L CB -0.818 41.312 42.059 0.119 0.000 0.893 889 L HN 0.265 nan 8.230 nan 0.000 0.432 890 Y N -0.898 119.453 120.300 0.085 0.000 2.200 890 Y HA -0.281 4.269 4.550 -0.001 0.000 0.290 890 Y C 2.814 178.783 175.900 0.114 0.000 1.137 890 Y CA 1.812 59.962 58.100 0.084 0.000 1.163 890 Y CB -0.794 37.705 38.460 0.065 0.000 0.988 890 Y HN 0.460 nan 8.280 nan 0.000 0.518 891 C N -0.161 119.365 119.300 0.377 0.000 2.413 891 C HA -0.187 4.273 4.460 0.001 0.000 0.277 891 C C 2.714 177.841 174.990 0.228 0.000 1.228 891 C CA 1.448 60.680 59.018 0.357 0.000 1.731 891 C CB -1.630 26.321 27.740 0.352 0.000 2.042 891 C HN 0.691 nan 8.230 nan 0.000 0.468 892 L N 1.914 123.229 121.223 0.152 0.000 2.046 892 L HA -0.045 4.295 4.340 0.001 0.000 0.208 892 L C 2.244 179.168 176.870 0.090 0.000 1.077 892 L CA 2.065 56.972 54.840 0.110 0.000 0.747 892 L CB -1.094 41.006 42.059 0.069 0.000 0.896 892 L HN 0.394 nan 8.230 nan 0.000 0.432 893 N N -1.053 117.661 118.700 0.024 0.000 2.188 893 N HA -0.131 4.609 4.740 0.001 0.000 0.184 893 N C 1.643 177.117 175.510 -0.060 0.000 1.018 893 N CA 1.819 54.844 53.050 -0.041 0.000 0.858 893 N CB -0.303 38.122 38.487 -0.103 0.000 0.989 893 N HN 0.418 nan 8.380 nan 0.000 0.426 894 T N 0.531 115.051 114.554 -0.056 0.000 2.904 894 T HA -0.066 4.285 4.350 0.001 0.000 0.267 894 T C 1.598 176.389 174.700 0.152 0.000 1.059 894 T CA 0.414 62.537 62.100 0.038 0.000 1.137 894 T CB -0.285 68.664 68.868 0.134 0.000 0.879 894 T HN 0.169 nan 8.240 nan 0.000 0.467 895 F N 1.924 121.781 119.950 -0.155 0.000 2.186 895 F HA 0.015 4.545 4.527 0.006 0.000 0.299 895 F C 1.801 177.450 175.800 -0.253 0.000 1.090 895 F CA 0.670 58.350 58.000 -0.533 0.000 1.307 895 F CB -0.287 38.342 39.000 -0.619 0.000 1.019 895 F HN 0.017 nan 8.300 nan 0.000 0.489 896 I N 0.031 120.493 120.570 -0.180 0.000 2.546 896 I HA -0.183 3.987 4.170 0.001 0.000 0.255 896 I C 1.354 177.364 176.117 -0.179 0.000 1.163 896 I CA 1.198 62.371 61.300 -0.211 0.000 1.457 896 I CB -1.425 36.531 38.000 -0.072 0.000 1.092 896 I HN 0.323 nan 8.210 nan 0.000 0.434 897 Q N -0.379 119.352 119.800 -0.114 0.000 2.188 897 Q HA 0.155 4.495 4.340 0.001 0.000 0.212 897 Q C 1.828 177.804 176.000 -0.040 0.000 0.846 897 Q CA -0.162 55.599 55.803 -0.071 0.000 0.989 897 Q CB 0.465 29.174 28.738 -0.048 0.000 1.114 897 Q HN 0.245 nan 8.270 nan 0.000 0.488 898 S N 1.352 117.021 115.700 -0.051 0.000 2.380 898 S HA -0.282 4.189 4.470 0.001 0.000 0.229 898 S C 1.722 176.329 174.600 0.012 0.000 1.050 898 S CA 1.533 59.756 58.200 0.038 0.000 1.100 898 S CB -0.149 63.068 63.200 0.028 0.000 0.984 898 S HN 0.465 nan 8.310 nan 0.000 0.434 899 R N 1.422 121.903 120.500 -0.031 0.000 2.082 899 R HA -0.090 4.251 4.340 0.001 0.000 0.234 899 R C 2.717 179.010 176.300 -0.012 0.000 1.136 899 R CA 1.470 57.556 56.100 -0.023 0.000 0.935 899 R CB -0.787 29.489 30.300 -0.040 0.000 0.842 899 R HN 0.450 nan 8.270 nan 0.000 0.430 900 A N 1.358 124.167 122.820 -0.018 0.000 1.908 900 A HA -0.118 4.202 4.320 0.001 0.000 0.218 900 A C 2.200 179.784 177.584 0.000 0.000 1.181 900 A CA 1.294 53.325 52.037 -0.010 0.000 0.627 900 A CB -0.574 18.417 19.000 -0.015 0.000 0.818 900 A HN 0.207 nan 8.150 nan 0.000 0.445 901 L N -0.557 120.669 121.223 0.005 0.000 2.465 901 L HA -0.015 4.326 4.340 0.001 0.000 0.224 901 L C 0.588 177.469 176.870 0.020 0.000 1.145 901 L CA 0.548 55.398 54.840 0.017 0.000 0.834 901 L CB -0.337 41.737 42.059 0.025 0.000 0.944 901 L HN 0.341 nan 8.230 nan 0.000 0.451 902 S N -0.195 115.514 115.700 0.016 0.000 3.711 902 S HA -0.108 4.363 4.470 0.001 0.000 0.374 902 S C -0.138 174.469 174.600 0.011 0.000 0.969 902 S CA 0.034 58.242 58.200 0.013 0.000 1.198 902 S CB -1.415 61.791 63.200 0.009 0.000 0.903 902 S HN 0.159 nan 8.310 nan 0.000 0.493 903 V N 1.389 121.319 119.914 0.027 0.000 2.448 903 V HA 0.423 4.543 4.120 0.001 0.000 0.295 903 V C 0.404 176.500 176.094 0.003 0.000 1.025 903 V CA -0.656 61.638 62.300 -0.010 0.000 0.859 903 V CB 1.906 33.734 31.823 0.007 0.000 0.988 903 V HN 0.512 nan 8.190 nan 0.000 0.431 904 E N 3.659 123.810 120.200 -0.082 0.000 2.227 904 E HA 0.411 4.761 4.350 0.001 0.000 0.282 904 E C -1.701 174.799 176.600 -0.166 0.000 1.015 904 E CA -0.435 55.941 56.400 -0.040 0.000 0.823 904 E CB 0.860 30.539 29.700 -0.035 0.000 1.081 904 E HN 0.525 nan 8.360 nan 0.000 0.396 905 F N 5.479 125.465 119.950 0.060 0.000 2.427 905 F HA 0.348 4.874 4.527 -0.001 0.000 0.348 905 F C -1.893 173.945 175.800 0.062 0.000 1.125 905 F CA -1.904 56.153 58.000 0.095 0.000 0.989 905 F CB 1.506 40.647 39.000 0.236 0.000 1.165 905 F HN 0.395 nan 8.300 nan 0.000 0.442 906 P HA 0.054 nan 4.420 nan 0.000 0.272 906 P C 0.831 178.185 177.300 0.090 0.000 1.254 906 P CA -0.167 62.980 63.100 0.078 0.000 0.795 906 P CB 0.769 32.480 31.700 0.020 0.000 1.022 907 E N 0.110 120.340 120.200 0.051 0.000 2.026 907 E HA -0.255 4.095 4.350 0.001 0.000 0.206 907 E C 1.715 178.319 176.600 0.006 0.000 1.028 907 E CA 1.999 58.421 56.400 0.036 0.000 0.845 907 E CB -0.358 29.355 29.700 0.022 0.000 0.772 907 E HN 0.326 nan 8.360 nan 0.000 0.462 908 M N -0.449 119.135 119.600 -0.027 0.000 2.159 908 M HA -0.163 4.317 4.480 0.001 0.000 0.263 908 M C 2.429 178.637 176.300 -0.153 0.000 1.063 908 M CA 1.129 56.384 55.300 -0.076 0.000 1.110 908 M CB -0.164 32.387 32.600 -0.081 0.000 1.374 908 M HN 0.294 nan 8.290 nan 0.000 0.411 909 M N -0.512 118.999 119.600 -0.149 0.000 2.159 909 M HA -0.162 4.319 4.480 0.001 0.000 0.263 909 M C 2.229 178.415 176.300 -0.191 0.000 1.063 909 M CA 1.548 56.704 55.300 -0.240 0.000 1.110 909 M CB -0.825 31.728 32.600 -0.079 0.000 1.374 909 M HN 0.228 nan 8.290 nan 0.000 0.411 910 S N 0.558 116.231 115.700 -0.046 0.000 2.383 910 S HA -0.127 4.344 4.470 0.001 0.000 0.227 910 S C 2.254 176.759 174.600 -0.159 0.000 1.026 910 S CA 1.713 59.873 58.200 -0.066 0.000 0.981 910 S CB -0.515 62.793 63.200 0.179 0.000 0.818 910 S HN 0.687 nan 8.310 nan 0.000 0.472 911 E N 1.110 121.251 120.200 -0.099 0.000 2.106 911 E HA -0.073 4.277 4.350 0.001 0.000 0.192 911 E C 2.245 178.780 176.600 -0.108 0.000 0.984 911 E CA 1.421 57.773 56.400 -0.080 0.000 0.806 911 E CB -1.210 28.460 29.700 -0.049 0.000 0.750 911 E HN 0.558 nan 8.360 nan 0.000 0.458 912 V N -1.352 118.461 119.914 -0.168 0.000 2.548 912 V HA -0.042 4.079 4.120 0.001 0.000 0.249 912 V C 2.553 178.640 176.094 -0.011 0.000 1.055 912 V CA 1.444 63.681 62.300 -0.106 0.000 1.065 912 V CB -0.475 31.158 31.823 -0.317 0.000 0.681 912 V HN 0.527 nan 8.190 nan 0.000 0.462 913 I N 1.442 121.909 120.570 -0.171 0.000 2.193 913 I HA -0.069 4.102 4.170 0.001 0.000 0.240 913 I C 2.989 178.947 176.117 -0.264 0.000 1.084 913 I CA 1.558 62.712 61.300 -0.243 0.000 1.365 913 I CB -0.729 36.823 38.000 -0.747 0.000 1.064 913 I HN 0.330 nan 8.210 nan 0.000 0.410 914 A N 0.770 123.399 122.820 -0.318 0.000 1.978 914 A HA -0.172 4.149 4.320 0.001 0.000 0.220 914 A C 2.452 180.014 177.584 -0.037 0.000 1.170 914 A CA 1.991 53.959 52.037 -0.116 0.000 0.636 914 A CB -0.730 18.255 19.000 -0.024 0.000 0.810 914 A HN 0.467 nan 8.150 nan 0.000 0.448 915 A N -2.233 120.571 122.820 -0.027 0.000 1.970 915 A HA 0.018 4.338 4.320 0.001 0.000 0.216 915 A C 1.954 179.569 177.584 0.051 0.000 1.170 915 A CA 1.488 53.535 52.037 0.016 0.000 0.645 915 A CB -0.033 18.980 19.000 0.021 0.000 0.816 915 A HN 0.477 nan 8.150 nan 0.000 0.447 916 Q N -1.884 117.953 119.800 0.062 0.000 2.063 916 Q HA 0.225 4.566 4.340 0.001 0.000 0.234 916 Q C 1.460 177.448 176.000 -0.019 0.000 0.748 916 Q CA -0.344 55.512 55.803 0.088 0.000 0.915 916 Q CB -0.037 28.854 28.738 0.255 0.000 1.188 916 Q HN 0.402 nan 8.270 nan 0.000 0.456 917 L N 1.974 123.164 121.223 -0.055 0.000 1.990 917 L HA -0.114 4.227 4.340 0.001 0.000 0.213 917 L C -0.597 176.201 176.870 -0.120 0.000 1.072 917 L CA 2.475 57.225 54.840 -0.149 0.000 0.755 917 L CB -1.840 40.146 42.059 -0.122 0.000 0.889 917 L HN 0.064 nan 8.230 nan 0.000 0.432 918 P HA -0.213 nan 4.420 nan 0.000 0.214 918 P C 1.671 178.938 177.300 -0.055 0.000 1.163 918 P CA 1.523 64.599 63.100 -0.040 0.000 0.889 918 P CB -0.084 31.608 31.700 -0.012 0.000 0.790 919 K N -0.176 120.193 120.400 -0.051 0.000 2.074 919 K HA -0.175 4.145 4.320 0.001 0.000 0.209 919 K C 2.043 178.575 176.600 -0.115 0.000 1.048 919 K CA 1.545 57.795 56.287 -0.061 0.000 0.926 919 K CB -0.661 31.820 32.500 -0.032 0.000 0.713 919 K HN 0.046 nan 8.250 nan 0.000 0.444 920 I N 1.067 121.535 120.570 -0.170 0.000 2.142 920 I HA -0.322 3.848 4.170 0.001 0.000 0.240 920 I C 2.307 178.337 176.117 -0.144 0.000 1.078 920 I CA 1.240 62.402 61.300 -0.230 0.000 1.343 920 I CB -0.225 37.564 38.000 -0.351 0.000 1.046 920 I HN 0.205 nan 8.210 nan 0.000 0.405 921 L N 0.459 121.609 121.223 -0.122 0.000 2.083 921 L HA -0.202 4.138 4.340 0.001 0.000 0.209 921 L C 2.726 179.575 176.870 -0.036 0.000 1.083 921 L CA 1.236 56.047 54.840 -0.047 0.000 0.752 921 L CB -0.665 41.378 42.059 -0.026 0.000 0.899 921 L HN 0.250 nan 8.230 nan 0.000 0.433 922 A N -0.345 122.447 122.820 -0.047 0.000 2.070 922 A HA 0.030 4.350 4.320 0.001 0.000 0.220 922 A C 1.829 179.388 177.584 -0.041 0.000 1.159 922 A CA 1.189 53.204 52.037 -0.036 0.000 0.656 922 A CB -0.702 18.277 19.000 -0.035 0.000 0.800 922 A HN 0.584 nan 8.150 nan 0.000 0.453 923 G N -2.344 106.420 108.800 -0.059 0.000 2.132 923 G HA2 -0.189 3.772 3.960 0.001 0.000 0.228 923 G HA3 -0.189 3.772 3.960 0.001 0.000 0.228 923 G C 0.231 175.088 174.900 -0.071 0.000 1.000 923 G CA 0.342 45.405 45.100 -0.062 0.000 0.693 923 G HN 0.261 nan 8.290 nan 0.000 0.515 924 M N 0.761 120.313 119.600 -0.081 0.000 3.057 924 M HA 0.440 4.921 4.480 0.001 0.000 0.246 924 M C 0.702 176.942 176.300 -0.100 0.000 1.289 924 M CA -0.215 55.042 55.300 -0.071 0.000 1.161 924 M CB -1.073 31.496 32.600 -0.050 0.000 1.302 924 M HN 0.816 nan 8.290 nan 0.000 0.483 925 V N -2.315 117.520 119.914 -0.133 0.000 3.232 925 V HA 0.620 4.741 4.120 0.001 0.000 0.303 925 V C -0.819 175.201 176.094 -0.123 0.000 1.311 925 V CA -1.307 60.888 62.300 -0.176 0.000 1.061 925 V CB 2.936 34.507 31.823 -0.420 0.000 1.085 925 V HN 0.293 nan 8.190 nan 0.000 0.447 926 K N 2.055 122.399 120.400 -0.093 0.000 2.404 926 K HA 0.603 4.923 4.320 0.001 0.000 0.257 926 K C -2.817 173.745 176.600 -0.065 0.000 1.026 926 K CA -1.853 54.392 56.287 -0.071 0.000 0.951 926 K CB 1.589 34.061 32.500 -0.046 0.000 1.203 926 K HN 0.581 nan 8.250 nan 0.000 0.446 927 P HA 0.099 nan 4.420 nan 0.000 0.274 927 P C -1.019 176.176 177.300 -0.176 0.000 1.231 927 P CA -0.245 62.778 63.100 -0.128 0.000 0.790 927 P CB 0.689 32.197 31.700 -0.319 0.000 0.951 928 L N 2.802 123.939 121.223 -0.144 0.000 2.305 928 L HA 0.484 4.825 4.340 0.001 0.000 0.284 928 L C -0.301 176.351 176.870 -0.363 0.000 1.013 928 L CA -0.558 54.153 54.840 -0.215 0.000 0.819 928 L CB 0.581 42.550 42.059 -0.149 0.000 1.227 928 L HN 0.146 nan 8.230 nan 0.000 0.417 929 L N 1.804 122.794 121.223 -0.388 0.000 2.346 929 L HA 0.457 4.798 4.340 0.001 0.000 0.274 929 L C 0.051 176.648 176.870 -0.456 0.000 1.007 929 L CA -0.482 54.138 54.840 -0.367 0.000 0.818 929 L CB 1.628 43.554 42.059 -0.222 0.000 1.284 929 L HN 0.412 nan 8.230 nan 0.000 0.424 930 F N 0.022 119.761 119.950 -0.350 0.000 2.811 930 F HA 0.084 4.611 4.527 0.001 0.000 0.301 930 F C 0.689 176.179 175.800 -0.517 0.000 1.151 930 F CA 0.147 57.861 58.000 -0.477 0.000 1.412 930 F CB -0.018 38.556 39.000 -0.709 0.000 1.113 930 F HN 0.390 nan 8.300 nan 0.000 0.579 931 H N -0.222 118.898 119.070 0.084 0.000 2.651 931 H HA 0.354 4.911 4.556 0.002 0.000 0.252 931 H C 0.454 175.802 175.328 0.032 0.000 1.365 931 H CA -0.763 55.329 56.048 0.074 0.000 1.539 931 H CB -0.363 29.431 29.762 0.054 0.000 1.621 931 H HN 0.082 nan 8.280 nan 0.000 0.526 932 K N 0.000 120.461 120.400 0.101 0.000 2.780 932 K HA 0.000 4.321 4.320 0.001 0.000 0.191 932 K CA 0.000 56.313 56.287 0.043 0.000 0.838 932 K CB 0.000 32.512 32.500 0.020 0.000 1.064 932 K HN 0.000 nan 8.250 nan 0.000 0.543