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_B DATA FIRST_RESID 682 DATA SEQUENCE QLIPPLINLL MSIEPDVIYA GHDNTKPDTS SSLLTSLNQL GERQLLSVVK DATA SEQUENCE WSKSLPGFRN LHIDDQITLI QYSWMSLMVF GLGWRSYKHV SGQMLYFAPD DATA SEQUENCE LILNEQRMKE SSFYSLCLTM WQIPQEFVKL QVSQEEFLCM KVLLLLNTIP DATA SEQUENCE LEGLRSQTQF EEMRSSYIRE LIKAIGLRQK 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 0.000 176.006 176.000 0.009 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 0.011 0.000 1.108 683 L N -0.021 121.208 121.223 0.010 0.000 2.395 683 L HA 0.459 4.799 4.340 -0.001 0.000 0.218 683 L C 1.340 178.218 176.870 0.012 0.000 1.130 683 L CA 1.177 56.023 54.840 0.010 0.000 0.826 683 L CB -0.834 41.232 42.059 0.011 0.000 0.941 683 L HN 0.674 nan 8.230 nan 0.000 0.451 684 I N 1.187 121.766 120.570 0.015 0.000 2.452 684 I HA 0.307 4.476 4.170 -0.001 0.000 0.287 684 I C -2.059 174.067 176.117 0.015 0.000 1.079 684 I CA -2.645 58.666 61.300 0.019 0.000 1.387 684 I CB 0.507 38.521 38.000 0.024 0.000 1.404 684 I HN 0.117 nan 8.210 nan 0.000 0.522 685 P HA 0.148 nan 4.420 nan 0.000 0.269 685 P C -1.955 175.351 177.300 0.011 0.000 1.209 685 P CA -1.010 62.094 63.100 0.007 0.000 0.776 685 P CB -0.018 31.683 31.700 0.003 0.000 0.876 686 P HA -0.180 nan 4.420 nan 0.000 0.215 686 P C 1.446 178.755 177.300 0.014 0.000 1.157 686 P CA 0.972 64.076 63.100 0.008 0.000 0.874 686 P CB -0.178 31.521 31.700 -0.002 0.000 0.790 687 L N -0.935 120.291 121.223 0.004 0.000 2.131 687 L HA -0.091 4.248 4.340 -0.001 0.000 0.210 687 L C 2.205 179.111 176.870 0.059 0.000 1.092 687 L CA 1.608 56.457 54.840 0.015 0.000 0.759 687 L CB -1.159 40.877 42.059 -0.039 0.000 0.903 687 L HN -0.130 nan 8.230 nan 0.000 0.435 688 I N -0.543 120.056 120.570 0.050 0.000 2.252 688 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 688 I C 2.058 178.211 176.117 0.060 0.000 1.102 688 I CA 0.862 62.199 61.300 0.062 0.000 1.385 688 I CB -0.535 37.492 38.000 0.046 0.000 1.064 688 I HN 0.326 nan 8.210 nan 0.000 0.414 689 N N 1.108 119.837 118.700 0.048 0.000 2.104 689 N HA -0.185 4.554 4.740 -0.001 0.000 0.190 689 N C 1.941 177.486 175.510 0.058 0.000 1.024 689 N CA 1.227 54.306 53.050 0.048 0.000 0.853 689 N CB -0.402 38.107 38.487 0.036 0.000 1.008 689 N HN 0.335 nan 8.380 nan 0.000 0.424 690 L N 0.869 122.127 121.223 0.059 0.000 2.017 690 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 690 L C 2.077 179.005 176.870 0.095 0.000 1.073 690 L CA 1.001 55.882 54.840 0.067 0.000 0.745 690 L CB -0.249 41.845 42.059 0.058 0.000 0.894 690 L HN 0.122 nan 8.230 nan 0.000 0.432 691 L N -1.005 120.287 121.223 0.114 0.000 2.079 691 L HA -0.280 4.059 4.340 -0.001 0.000 0.210 691 L C 2.641 179.595 176.870 0.140 0.000 1.081 691 L CA 1.322 56.253 54.840 0.151 0.000 0.752 691 L CB -0.471 41.676 42.059 0.147 0.000 0.896 691 L HN 0.424 nan 8.230 nan 0.000 0.433 692 M N 0.195 119.856 119.600 0.101 0.000 2.159 692 M HA -0.170 4.309 4.480 -0.001 0.000 0.263 692 M C 2.533 178.893 176.300 0.101 0.000 1.063 692 M CA 2.177 57.533 55.300 0.094 0.000 1.110 692 M CB -0.432 32.214 32.600 0.076 0.000 1.374 692 M HN 0.304 nan 8.290 nan 0.000 0.411 693 S N 0.007 115.765 115.700 0.097 0.000 2.428 693 S HA -0.066 4.403 4.470 -0.001 0.000 0.230 693 S C 1.662 176.330 174.600 0.112 0.000 1.014 693 S CA 0.996 59.250 58.200 0.091 0.000 0.957 693 S CB -1.149 62.095 63.200 0.073 0.000 0.784 693 S HN 0.745 nan 8.310 nan 0.000 0.499 694 I N -1.093 119.567 120.570 0.151 0.000 3.904 694 I HA 0.445 4.614 4.170 -0.001 0.000 0.333 694 I C 0.229 176.520 176.117 0.289 0.000 1.361 694 I CA -0.540 60.881 61.300 0.201 0.000 1.116 694 I CB -0.199 37.914 38.000 0.189 0.000 1.028 694 I HN -0.030 nan 8.210 nan 0.000 0.398 695 E N 3.401 123.719 120.200 0.197 0.000 2.392 695 E HA 0.283 4.632 4.350 -0.001 0.000 0.264 695 E C -2.099 174.562 176.600 0.102 0.000 1.024 695 E CA -1.525 54.945 56.400 0.117 0.000 0.903 695 E CB 0.370 30.125 29.700 0.093 0.000 0.963 695 E HN 0.205 nan 8.360 nan 0.000 0.432 696 P HA 0.044 nan 4.420 nan 0.000 0.269 696 P C -0.633 176.713 177.300 0.077 0.000 1.217 696 P CA -0.161 62.983 63.100 0.074 0.000 0.783 696 P CB 0.476 32.201 31.700 0.042 0.000 0.898 697 D N -0.462 119.986 120.400 0.081 0.000 2.349 697 D HA 0.006 4.645 4.640 -0.001 0.000 0.239 697 D C 0.002 176.335 176.300 0.055 0.000 1.315 697 D CA -0.190 53.855 54.000 0.075 0.000 0.937 697 D CB 0.362 41.213 40.800 0.085 0.000 1.133 697 D HN 0.003 nan 8.370 nan 0.000 0.489 698 V N 1.025 120.959 119.914 0.033 0.000 2.763 698 V HA 0.134 4.254 4.120 -0.001 0.000 0.306 698 V C -0.043 175.999 176.094 -0.087 0.000 1.059 698 V CA 0.273 62.537 62.300 -0.060 0.000 1.138 698 V CB 0.106 31.846 31.823 -0.138 0.000 0.940 698 V HN 0.273 nan 8.190 nan 0.000 0.489 699 I N 6.983 127.463 120.570 -0.150 0.000 2.466 699 I HA 0.417 4.586 4.170 -0.001 0.000 0.289 699 I C -1.168 174.838 176.117 -0.185 0.000 1.026 699 I CA -0.515 60.745 61.300 -0.067 0.000 1.078 699 I CB 1.758 39.780 38.000 0.037 0.000 1.249 699 I HN 0.547 nan 8.210 nan 0.000 0.429 700 Y N 3.389 123.719 120.300 0.049 0.000 2.376 700 Y HA 0.470 5.019 4.550 -0.002 0.000 0.325 700 Y C 1.120 177.043 175.900 0.039 0.000 1.199 700 Y CA -0.477 57.643 58.100 0.033 0.000 1.206 700 Y CB 1.519 39.993 38.460 0.023 0.000 1.229 700 Y HN 0.633 nan 8.280 nan 0.000 0.480 701 A N 1.520 124.447 122.820 0.180 0.000 2.072 701 A HA 0.304 4.623 4.320 -0.001 0.000 0.216 701 A C 1.752 179.411 177.584 0.125 0.000 1.156 701 A CA 0.755 52.866 52.037 0.123 0.000 0.701 701 A CB -1.021 18.027 19.000 0.080 0.000 0.816 701 A HN 1.476 nan 8.150 nan 0.000 0.458 702 G N -0.933 107.954 108.800 0.146 0.000 2.198 702 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.257 702 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.257 702 G C 0.000 174.940 174.900 0.067 0.000 1.042 702 G CA 0.554 45.701 45.100 0.079 0.000 0.791 702 G HN 1.024 nan 8.290 nan 0.000 0.502 703 H N 0.357 119.434 119.070 0.012 0.000 2.548 703 H HA 0.508 5.063 4.556 -0.002 0.000 0.331 703 H C -0.063 175.258 175.328 -0.011 0.000 1.093 703 H CA -0.150 55.893 56.048 -0.008 0.000 1.367 703 H CB 1.161 30.912 29.762 -0.018 0.000 1.455 703 H HN 0.077 nan 8.280 nan 0.000 0.519 704 D N 3.337 123.410 120.400 -0.545 0.000 2.422 704 D HA 0.009 4.648 4.640 -0.001 0.000 0.227 704 D C 0.072 176.248 176.300 -0.207 0.000 1.190 704 D CA -0.046 53.773 54.000 -0.301 0.000 0.905 704 D CB 0.076 40.720 40.800 -0.259 0.000 1.034 704 D HN 0.582 nan 8.370 nan 0.000 0.507 705 N N 1.918 120.641 118.700 0.037 0.000 2.515 705 N HA -0.104 4.635 4.740 -0.001 0.000 0.185 705 N C 1.235 176.769 175.510 0.040 0.000 1.109 705 N CA 0.261 53.385 53.050 0.123 0.000 0.903 705 N CB 0.388 38.943 38.487 0.113 0.000 0.969 705 N HN 0.345 nan 8.380 nan 0.000 0.450 706 T N 0.693 115.245 114.554 -0.003 0.000 3.118 706 T HA -0.033 4.317 4.350 -0.001 0.000 0.260 706 T C 0.532 175.224 174.700 -0.013 0.000 1.139 706 T CA 0.544 62.638 62.100 -0.010 0.000 1.085 706 T CB 0.118 68.974 68.868 -0.021 0.000 0.934 706 T HN 0.342 nan 8.240 nan 0.000 0.518 707 K N 1.051 121.442 120.400 -0.016 0.000 2.385 707 K HA 0.607 4.926 4.320 -0.001 0.000 0.248 707 K C -3.284 173.323 176.600 0.012 0.000 0.955 707 K CA -2.170 54.109 56.287 -0.012 0.000 0.816 707 K CB 1.164 33.645 32.500 -0.031 0.000 1.250 707 K HN -0.212 nan 8.250 nan 0.000 0.434 708 P HA 0.047 nan 4.420 nan 0.000 0.267 708 P C -1.012 176.309 177.300 0.034 0.000 1.200 708 P CA 0.007 63.116 63.100 0.014 0.000 0.772 708 P CB 0.261 31.960 31.700 -0.001 0.000 0.855 709 D N 0.902 121.322 120.400 0.033 0.000 2.458 709 D HA 0.142 4.782 4.640 -0.001 0.000 0.243 709 D C 0.617 176.931 176.300 0.024 0.000 1.146 709 D CA 0.621 54.645 54.000 0.041 0.000 0.877 709 D CB 0.163 40.951 40.800 -0.020 0.000 1.176 709 D HN 0.355 nan 8.370 nan 0.000 0.461 710 T N -2.261 112.322 114.554 0.049 0.000 2.940 710 T HA 0.388 4.737 4.350 -0.001 0.000 0.288 710 T C 1.281 176.023 174.700 0.070 0.000 1.045 710 T CA -0.529 61.596 62.100 0.041 0.000 1.018 710 T CB 1.454 70.345 68.868 0.040 0.000 1.151 710 T HN 0.175 nan 8.240 nan 0.000 0.529 711 S N 0.557 116.307 115.700 0.083 0.000 2.406 711 S HA -0.124 4.346 4.470 -0.001 0.000 0.228 711 S C 2.124 176.815 174.600 0.153 0.000 1.020 711 S CA 1.143 59.437 58.200 0.157 0.000 0.965 711 S CB -1.108 62.193 63.200 0.170 0.000 0.798 711 S HN 0.935 nan 8.310 nan 0.000 0.488 712 S N 2.547 118.305 115.700 0.098 0.000 2.387 712 S HA -0.092 4.378 4.470 -0.001 0.000 0.226 712 S C 2.142 176.780 174.600 0.063 0.000 1.026 712 S CA 1.067 59.310 58.200 0.071 0.000 0.972 712 S CB -1.010 62.219 63.200 0.049 0.000 0.814 712 S HN 0.792 nan 8.310 nan 0.000 0.477 713 S N 1.863 117.611 115.700 0.079 0.000 2.387 713 S HA 0.069 4.539 4.470 -0.001 0.000 0.226 713 S C 1.810 176.515 174.600 0.174 0.000 1.026 713 S CA 0.603 58.864 58.200 0.101 0.000 0.972 713 S CB -0.736 62.520 63.200 0.093 0.000 0.814 713 S HN 0.288 nan 8.310 nan 0.000 0.477 714 L N 1.494 122.811 121.223 0.157 0.000 2.017 714 L HA 0.168 4.508 4.340 -0.001 0.000 0.208 714 L C 2.504 179.387 176.870 0.023 0.000 1.073 714 L CA 1.501 56.393 54.840 0.087 0.000 0.745 714 L CB -1.015 41.140 42.059 0.160 0.000 0.894 714 L HN 0.353 nan 8.230 nan 0.000 0.432 715 L N -1.833 119.416 121.223 0.043 0.000 2.156 715 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 715 L C 2.267 179.064 176.870 -0.121 0.000 1.095 715 L CA 1.023 55.823 54.840 -0.068 0.000 0.770 715 L CB -0.663 41.384 42.059 -0.021 0.000 0.914 715 L HN 0.245 nan 8.230 nan 0.000 0.439 716 T N -1.235 113.280 114.554 -0.065 0.000 2.821 716 T HA -0.135 4.214 4.350 -0.001 0.000 0.267 716 T C 2.158 176.830 174.700 -0.048 0.000 1.046 716 T CA 1.548 63.600 62.100 -0.079 0.000 1.139 716 T CB 0.006 68.856 68.868 -0.030 0.000 0.871 716 T HN 0.227 nan 8.240 nan 0.000 0.454 717 S N 1.155 116.865 115.700 0.016 0.000 2.383 717 S HA 0.085 4.554 4.470 -0.001 0.000 0.227 717 S C 2.005 176.585 174.600 -0.034 0.000 1.026 717 S CA 0.692 58.921 58.200 0.049 0.000 0.981 717 S CB -0.365 62.966 63.200 0.220 0.000 0.818 717 S HN 0.344 nan 8.310 nan 0.000 0.472 718 L N 1.715 122.871 121.223 -0.112 0.000 2.046 718 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 718 L C 2.119 178.946 176.870 -0.072 0.000 1.077 718 L CA 0.918 55.671 54.840 -0.145 0.000 0.747 718 L CB -0.647 41.259 42.059 -0.254 0.000 0.896 718 L HN 0.230 nan 8.230 nan 0.000 0.432 719 N N -0.345 118.281 118.700 -0.124 0.000 2.166 719 N HA -0.223 4.516 4.740 -0.001 0.000 0.186 719 N C 1.803 177.281 175.510 -0.052 0.000 1.019 719 N CA 1.030 53.998 53.050 -0.137 0.000 0.856 719 N CB -0.195 38.083 38.487 -0.349 0.000 0.993 719 N HN 0.419 nan 8.380 nan 0.000 0.426 720 Q N 0.100 119.879 119.800 -0.034 0.000 2.079 720 Q HA -0.068 4.271 4.340 -0.001 0.000 0.200 720 Q C 1.959 177.981 176.000 0.037 0.000 0.974 720 Q CA 0.854 56.661 55.803 0.006 0.000 0.840 720 Q CB -0.112 28.635 28.738 0.015 0.000 0.898 720 Q HN 0.214 nan 8.270 nan 0.000 0.430 721 L N 0.317 121.566 121.223 0.044 0.000 2.012 721 L HA -0.048 4.291 4.340 -0.001 0.000 0.210 721 L C 2.124 179.052 176.870 0.097 0.000 1.073 721 L CA 2.494 57.380 54.840 0.076 0.000 0.748 721 L CB -1.098 41.007 42.059 0.077 0.000 0.891 721 L HN 0.308 nan 8.230 nan 0.000 0.431 722 G N -1.318 107.543 108.800 0.102 0.000 2.418 722 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.217 722 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.217 722 G C 1.473 176.430 174.900 0.094 0.000 1.158 722 G CA 0.908 46.103 45.100 0.157 0.000 0.771 722 G HN 0.481 nan 8.290 nan 0.000 0.545 723 E N 0.653 120.877 120.200 0.041 0.000 2.058 723 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 723 E C 2.620 179.245 176.600 0.041 0.000 0.997 723 E CA 1.173 57.582 56.400 0.014 0.000 0.801 723 E CB -0.201 29.507 29.700 0.013 0.000 0.746 723 E HN 0.439 nan 8.360 nan 0.000 0.450 724 R N -0.388 120.149 120.500 0.062 0.000 2.092 724 R HA -0.082 4.258 4.340 -0.001 0.000 0.231 724 R C 2.602 178.954 176.300 0.086 0.000 1.119 724 R CA 1.514 57.659 56.100 0.074 0.000 0.970 724 R CB -0.205 30.146 30.300 0.085 0.000 0.864 724 R HN 0.261 nan 8.270 nan 0.000 0.440 725 Q N 0.214 120.075 119.800 0.102 0.000 2.079 725 Q HA -0.138 4.201 4.340 -0.001 0.000 0.200 725 Q C 1.949 178.021 176.000 0.120 0.000 0.974 725 Q CA 1.053 56.925 55.803 0.115 0.000 0.840 725 Q CB -0.039 28.787 28.738 0.147 0.000 0.898 725 Q HN 0.132 nan 8.270 nan 0.000 0.430 726 L N 0.085 121.375 121.223 0.112 0.000 2.012 726 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 726 L C 1.763 178.685 176.870 0.087 0.000 1.073 726 L CA 1.615 56.510 54.840 0.093 0.000 0.748 726 L CB -0.689 41.367 42.059 -0.006 0.000 0.891 726 L HN 0.233 nan 8.230 nan 0.000 0.431 727 L N -0.921 120.343 121.223 0.070 0.000 2.043 727 L HA -0.217 4.122 4.340 -0.001 0.000 0.212 727 L C 2.614 179.545 176.870 0.102 0.000 1.075 727 L CA 1.810 56.695 54.840 0.075 0.000 0.752 727 L CB -1.528 40.569 42.059 0.063 0.000 0.891 727 L HN 0.233 nan 8.230 nan 0.000 0.432 728 S N -1.330 114.436 115.700 0.109 0.000 2.406 728 S HA -0.074 4.395 4.470 -0.001 0.000 0.228 728 S C 2.074 176.784 174.600 0.183 0.000 1.020 728 S CA 0.785 59.062 58.200 0.129 0.000 0.965 728 S CB -0.077 63.183 63.200 0.100 0.000 0.798 728 S HN 0.213 nan 8.310 nan 0.000 0.488 729 V N 1.268 121.290 119.914 0.179 0.000 2.427 729 V HA -0.103 4.016 4.120 -0.001 0.000 0.248 729 V C 2.238 178.512 176.094 0.300 0.000 1.051 729 V CA 1.234 63.703 62.300 0.282 0.000 1.048 729 V CB -0.586 31.369 31.823 0.221 0.000 0.666 729 V HN 0.326 nan 8.190 nan 0.000 0.456 730 V N 0.037 120.064 119.914 0.189 0.000 2.307 730 V HA -0.257 3.862 4.120 -0.001 0.000 0.245 730 V C 2.471 178.645 176.094 0.134 0.000 1.045 730 V CA 2.285 64.672 62.300 0.145 0.000 1.024 730 V CB -0.625 31.264 31.823 0.109 0.000 0.651 730 V HN 0.506 nan 8.190 nan 0.000 0.449 731 K N -0.308 120.179 120.400 0.145 0.000 2.026 731 K HA -0.257 4.063 4.320 -0.001 0.000 0.208 731 K C 1.875 178.569 176.600 0.155 0.000 1.048 731 K CA 2.109 58.476 56.287 0.132 0.000 0.929 731 K CB -0.670 31.909 32.500 0.131 0.000 0.713 731 K HN 0.569 nan 8.250 nan 0.000 0.439 732 W N 1.167 122.472 121.300 0.008 0.000 2.358 732 W HA -0.205 4.451 4.660 -0.008 0.000 0.303 732 W C 2.075 178.563 176.519 -0.053 0.000 1.208 732 W CA 2.533 59.868 57.345 -0.016 0.000 1.274 732 W CB -0.794 28.650 29.460 -0.026 0.000 1.138 732 W HN 0.217 nan 8.180 nan 0.000 0.515 733 S N 0.317 115.842 115.700 -0.292 0.000 2.399 733 S HA -0.218 4.251 4.470 -0.001 0.000 0.231 733 S C 1.739 176.208 174.600 -0.218 0.000 1.022 733 S CA 1.512 59.339 58.200 -0.622 0.000 0.983 733 S CB -0.640 62.275 63.200 -0.475 0.000 0.803 733 S HN 0.444 nan 8.310 nan 0.000 0.480 734 K N 0.940 121.310 120.400 -0.051 0.000 2.211 734 K HA 0.110 4.430 4.320 -0.001 0.000 0.203 734 K C 1.688 178.272 176.600 -0.027 0.000 1.050 734 K CA 1.278 57.575 56.287 0.017 0.000 0.945 734 K CB -0.133 32.390 32.500 0.038 0.000 0.732 734 K HN 0.384 nan 8.250 nan 0.000 0.451 735 S N 0.523 116.165 115.700 -0.096 0.000 2.524 735 S HA 0.070 4.539 4.470 -0.001 0.000 0.215 735 S C 0.061 174.576 174.600 -0.142 0.000 0.986 735 S CA -0.397 57.755 58.200 -0.080 0.000 0.911 735 S CB 0.195 63.378 63.200 -0.029 0.000 0.805 735 S HN 0.103 nan 8.310 nan 0.000 0.501 736 L N 4.398 125.442 121.223 -0.298 0.000 2.385 736 L HA 0.359 4.699 4.340 -0.001 0.000 0.281 736 L C -2.782 174.051 176.870 -0.061 0.000 1.106 736 L CA -2.328 52.313 54.840 -0.331 0.000 0.856 736 L CB -0.278 41.312 42.059 -0.782 0.000 1.186 736 L HN -0.156 nan 8.230 nan 0.000 0.453 737 P HA 0.156 nan 4.420 nan 0.000 0.260 737 P C 0.765 178.153 177.300 0.146 0.000 1.172 737 P CA 1.182 64.332 63.100 0.084 0.000 0.760 737 P CB 0.528 32.273 31.700 0.075 0.000 0.773 738 G N 2.544 111.403 108.800 0.099 0.000 2.317 738 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.227 738 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.227 738 G C 0.912 175.886 174.900 0.122 0.000 1.042 738 G CA 0.211 45.376 45.100 0.108 0.000 0.623 738 G HN 0.481 nan 8.290 nan 0.000 0.509 739 F N 3.066 123.002 119.950 -0.022 0.000 2.113 739 F HA 0.046 4.565 4.527 -0.012 0.000 0.297 739 F C 2.903 178.684 175.800 -0.031 0.000 1.103 739 F CA 2.211 60.186 58.000 -0.042 0.000 1.248 739 F CB -0.256 38.663 39.000 -0.136 0.000 0.999 739 F HN 0.357 nan 8.300 nan 0.000 0.475 740 R N -0.068 120.456 120.500 0.040 0.000 2.249 740 R HA -0.140 4.199 4.340 -0.001 0.000 0.230 740 R C 0.930 177.173 176.300 -0.094 0.000 1.121 740 R CA 1.699 57.775 56.100 -0.040 0.000 0.997 740 R CB -0.933 29.371 30.300 0.007 0.000 0.867 740 R HN 0.267 nan 8.270 nan 0.000 0.465 741 N N 0.772 119.425 118.700 -0.078 0.000 2.336 741 N HA 0.132 4.871 4.740 -0.001 0.000 0.189 741 N C 0.086 175.547 175.510 -0.083 0.000 1.113 741 N CA 0.204 53.215 53.050 -0.066 0.000 0.858 741 N CB 0.295 38.765 38.487 -0.028 0.000 0.970 741 N HN 0.215 nan 8.380 nan 0.000 0.471 742 L N 0.520 121.651 121.223 -0.152 0.000 2.439 742 L HA 0.152 4.492 4.340 -0.001 0.000 0.261 742 L C 1.229 178.026 176.870 -0.123 0.000 1.153 742 L CA -0.620 54.137 54.840 -0.138 0.000 0.808 742 L CB 0.447 42.360 42.059 -0.243 0.000 1.126 742 L HN 0.188 nan 8.230 nan 0.000 0.460 743 H N 2.032 121.021 119.070 -0.135 0.000 3.038 743 H HA -0.050 4.498 4.556 -0.013 0.000 0.338 743 H C 0.997 176.237 175.328 -0.146 0.000 1.041 743 H CA 0.159 56.137 56.048 -0.116 0.000 1.394 743 H CB 0.994 30.700 29.762 -0.093 0.000 1.357 743 H HN 0.450 nan 8.280 nan 0.000 0.600 744 I N 3.806 124.247 120.570 -0.216 0.000 2.248 744 I HA -0.303 3.866 4.170 -0.001 0.000 0.248 744 I C 1.837 177.975 176.117 0.035 0.000 1.107 744 I CA 1.171 62.414 61.300 -0.095 0.000 1.373 744 I CB -0.816 37.107 38.000 -0.128 0.000 1.055 744 I HN 0.600 nan 8.210 nan 0.000 0.418 745 D N 1.007 121.552 120.400 0.241 0.000 2.117 745 D HA -0.163 4.476 4.640 -0.001 0.000 0.197 745 D C 1.773 178.052 176.300 -0.036 0.000 0.987 745 D CA 1.192 55.244 54.000 0.085 0.000 0.829 745 D CB -0.277 40.538 40.800 0.025 0.000 0.961 745 D HN 0.326 nan 8.370 nan 0.000 0.460 746 D N 0.616 120.986 120.400 -0.050 0.000 2.117 746 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 746 D C 2.117 178.326 176.300 -0.152 0.000 0.987 746 D CA 0.766 54.684 54.000 -0.137 0.000 0.829 746 D CB -0.319 40.400 40.800 -0.135 0.000 0.961 746 D HN 0.360 nan 8.370 nan 0.000 0.460 747 Q N 0.108 119.786 119.800 -0.203 0.000 2.050 747 Q HA -0.087 4.252 4.340 -0.001 0.000 0.202 747 Q C 2.525 178.591 176.000 0.109 0.000 0.980 747 Q CA 0.831 56.504 55.803 -0.215 0.000 0.840 747 Q CB -0.069 28.479 28.738 -0.316 0.000 0.898 747 Q HN 0.339 nan 8.270 nan 0.000 0.424 748 I N 0.382 120.970 120.570 0.030 0.000 2.179 748 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 748 I C 2.251 178.359 176.117 -0.015 0.000 1.088 748 I CA 1.328 62.649 61.300 0.035 0.000 1.357 748 I CB -0.486 37.517 38.000 0.005 0.000 1.051 748 I HN 0.232 nan 8.210 nan 0.000 0.409 749 T N 1.408 115.886 114.554 -0.126 0.000 2.720 749 T HA -0.144 4.205 4.350 -0.001 0.000 0.268 749 T C 1.940 176.378 174.700 -0.437 0.000 1.037 749 T CA 1.320 63.205 62.100 -0.360 0.000 1.144 749 T CB -0.363 68.220 68.868 -0.476 0.000 0.864 749 T HN 0.242 nan 8.240 nan 0.000 0.444 750 L N 0.083 121.212 121.223 -0.157 0.000 2.093 750 L HA 0.003 4.342 4.340 -0.001 0.000 0.208 750 L C 2.422 179.408 176.870 0.194 0.000 1.085 750 L CA 1.026 55.901 54.840 0.059 0.000 0.755 750 L CB -0.559 41.664 42.059 0.275 0.000 0.904 750 L HN 0.271 nan 8.230 nan 0.000 0.435 751 I N -0.630 120.071 120.570 0.218 0.000 2.202 751 I HA -0.289 3.880 4.170 -0.001 0.000 0.242 751 I C 2.570 178.858 176.117 0.285 0.000 1.091 751 I CA 1.310 62.752 61.300 0.235 0.000 1.368 751 I CB -0.258 37.866 38.000 0.206 0.000 1.058 751 I HN 0.317 nan 8.210 nan 0.000 0.410 752 Q N -0.383 119.546 119.800 0.215 0.000 2.167 752 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 752 Q C 2.180 178.499 176.000 0.532 0.000 0.970 752 Q CA 1.354 57.343 55.803 0.309 0.000 0.855 752 Q CB -0.076 28.755 28.738 0.156 0.000 0.911 752 Q HN 0.470 nan 8.270 nan 0.000 0.438 753 Y N 0.277 120.707 120.300 0.217 0.000 2.200 753 Y HA -0.119 4.436 4.550 0.008 0.000 0.290 753 Y C 2.605 178.610 175.900 0.176 0.000 1.137 753 Y CA 1.251 59.448 58.100 0.162 0.000 1.163 753 Y CB -0.596 37.931 38.460 0.112 0.000 0.988 753 Y HN 0.155 nan 8.280 nan 0.000 0.518 754 S N -0.139 115.784 115.700 0.371 0.000 2.556 754 S HA -0.048 4.421 4.470 -0.001 0.000 0.216 754 S C 1.738 176.456 174.600 0.197 0.000 0.970 754 S CA -0.164 58.175 58.200 0.232 0.000 0.912 754 S CB -1.032 62.291 63.200 0.204 0.000 0.790 754 S HN 0.620 nan 8.310 nan 0.000 0.504 755 W N 1.462 122.863 121.300 0.168 0.000 2.338 755 W HA -0.135 4.536 4.660 0.018 0.000 0.304 755 W C 1.617 178.217 176.519 0.134 0.000 1.212 755 W CA 1.136 58.564 57.345 0.138 0.000 1.264 755 W CB -0.999 28.539 29.460 0.130 0.000 1.142 755 W HN 0.423 nan 8.180 nan 0.000 0.512 756 M N 2.398 121.549 119.600 -0.748 0.000 2.132 756 M HA -0.116 4.364 4.480 -0.001 0.000 0.263 756 M C 2.324 178.460 176.300 -0.274 0.000 1.065 756 M CA 2.553 57.435 55.300 -0.697 0.000 1.122 756 M CB -0.735 31.325 32.600 -0.900 0.000 1.365 756 M HN -0.075 nan 8.290 nan 0.000 0.411 757 S N 0.555 116.137 115.700 -0.196 0.000 2.353 757 S HA -0.139 4.330 4.470 -0.001 0.000 0.222 757 S C 1.865 176.462 174.600 -0.004 0.000 1.035 757 S CA 1.716 59.852 58.200 -0.107 0.000 1.025 757 S CB -0.733 62.402 63.200 -0.108 0.000 0.902 757 S HN 0.550 nan 8.310 nan 0.000 0.440 758 L N 0.700 121.936 121.223 0.023 0.000 2.131 758 L HA -0.097 4.243 4.340 -0.001 0.000 0.210 758 L C 2.575 179.529 176.870 0.139 0.000 1.092 758 L CA 1.028 55.911 54.840 0.071 0.000 0.759 758 L CB -0.490 41.593 42.059 0.040 0.000 0.903 758 L HN 0.361 nan 8.230 nan 0.000 0.435 759 M N -0.448 119.229 119.600 0.128 0.000 2.099 759 M HA -0.152 4.328 4.480 -0.001 0.000 0.262 759 M C 2.385 178.775 176.300 0.149 0.000 1.067 759 M CA 1.801 57.194 55.300 0.156 0.000 1.124 759 M CB -0.388 32.319 32.600 0.180 0.000 1.353 759 M HN 0.300 nan 8.290 nan 0.000 0.410 760 V N -2.681 117.298 119.914 0.108 0.000 2.667 760 V HA -0.170 3.950 4.120 -0.001 0.000 0.252 760 V C 2.091 178.289 176.094 0.173 0.000 1.065 760 V CA 1.233 63.588 62.300 0.092 0.000 1.083 760 V CB -1.230 30.607 31.823 0.023 0.000 0.692 760 V HN 0.269 nan 8.190 nan 0.000 0.468 761 F N 3.020 123.020 119.950 0.084 0.000 2.113 761 F HA 0.200 4.726 4.527 -0.001 0.000 0.297 761 F C 2.373 178.409 175.800 0.393 0.000 1.103 761 F CA 1.583 59.717 58.000 0.223 0.000 1.248 761 F CB -0.902 38.209 39.000 0.185 0.000 0.999 761 F HN 0.240 nan 8.300 nan 0.000 0.475 762 G N 0.164 109.199 108.800 0.392 0.000 2.418 762 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.217 762 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.217 762 G C 1.640 176.668 174.900 0.213 0.000 1.158 762 G CA 0.917 46.211 45.100 0.323 0.000 0.771 762 G HN 0.414 nan 8.290 nan 0.000 0.545 763 L N 1.636 122.942 121.223 0.139 0.000 2.012 763 L HA 0.091 4.430 4.340 -0.001 0.000 0.210 763 L C 2.731 179.607 176.870 0.011 0.000 1.073 763 L CA 2.548 57.402 54.840 0.024 0.000 0.748 763 L CB -1.003 41.002 42.059 -0.091 0.000 0.891 763 L HN 0.147 nan 8.230 nan 0.000 0.431 764 G N -1.123 107.695 108.800 0.030 0.000 2.418 764 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.217 764 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.217 764 G C 1.497 176.532 174.900 0.225 0.000 1.158 764 G CA 0.682 45.775 45.100 -0.013 0.000 0.771 764 G HN 0.651 nan 8.290 nan 0.000 0.545 765 W N 1.514 122.854 121.300 0.066 0.000 2.379 765 W HA -0.032 4.628 4.660 -0.001 0.000 0.307 765 W C 2.614 179.017 176.519 -0.192 0.000 1.200 765 W CA 1.045 58.274 57.345 -0.194 0.000 1.297 765 W CB -0.029 28.850 29.460 -0.968 0.000 1.140 765 W HN 0.173 nan 8.180 nan 0.000 0.507 766 R N 0.175 120.626 120.500 -0.082 0.000 2.096 766 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 766 R C 2.443 178.609 176.300 -0.223 0.000 1.127 766 R CA 1.839 57.846 56.100 -0.155 0.000 0.968 766 R CB -0.617 29.731 30.300 0.079 0.000 0.861 766 R HN 0.043 nan 8.270 nan 0.000 0.440 767 S N 0.339 115.999 115.700 -0.067 0.000 2.355 767 S HA -0.172 4.297 4.470 -0.001 0.000 0.222 767 S C 1.604 176.182 174.600 -0.037 0.000 1.031 767 S CA 1.081 59.278 58.200 -0.004 0.000 0.993 767 S CB -0.447 62.778 63.200 0.041 0.000 0.859 767 S HN 0.352 nan 8.310 nan 0.000 0.453 768 Y N 2.725 122.898 120.300 -0.210 0.000 2.114 768 Y HA -0.159 4.390 4.550 -0.002 0.000 0.282 768 Y C 2.023 177.631 175.900 -0.486 0.000 1.165 768 Y CA 1.472 59.397 58.100 -0.291 0.000 1.148 768 Y CB -0.287 38.013 38.460 -0.267 0.000 0.972 768 Y HN 0.028 nan 8.280 nan 0.000 0.504 769 K N -1.068 118.811 120.400 -0.868 0.000 2.167 769 K HA -0.080 4.239 4.320 -0.001 0.000 0.203 769 K C 1.875 177.964 176.600 -0.851 0.000 1.052 769 K CA 1.689 57.319 56.287 -1.094 0.000 0.956 769 K CB -0.396 31.294 32.500 -1.350 0.000 0.735 769 K HN 0.549 nan 8.250 nan 0.000 0.451 770 H N -0.978 117.763 119.070 -0.549 0.000 2.557 770 H HA 0.039 4.594 4.556 -0.002 0.000 0.281 770 H C 1.040 176.213 175.328 -0.260 0.000 0.990 770 H CA 0.667 56.426 56.048 -0.482 0.000 1.278 770 H CB 0.798 30.010 29.762 -0.918 0.000 1.451 770 H HN -0.035 nan 8.280 nan 0.000 0.516 771 V N -3.171 116.697 119.914 -0.077 0.000 2.925 771 V HA 0.370 4.489 4.120 -0.001 0.000 0.361 771 V C 0.433 176.533 176.094 0.011 0.000 1.361 771 V CA -0.202 62.107 62.300 0.015 0.000 1.184 771 V CB 0.253 32.142 31.823 0.111 0.000 1.245 771 V HN 0.278 nan 8.190 nan 0.000 0.575 772 S N 0.946 116.610 115.700 -0.060 0.000 3.445 772 S HA -0.197 4.272 4.470 -0.001 0.000 0.319 772 S C 1.719 176.369 174.600 0.084 0.000 1.209 772 S CA 1.609 59.797 58.200 -0.020 0.000 0.934 772 S CB -1.600 61.597 63.200 -0.006 0.000 0.999 772 S HN 2.520 nan 8.310 nan 0.000 0.582 773 G N -0.158 108.712 108.800 0.116 0.000 2.168 773 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.263 773 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.263 773 G C 0.323 175.422 174.900 0.331 0.000 0.977 773 G CA 0.646 45.858 45.100 0.188 0.000 0.659 773 G HN 0.582 nan 8.290 nan 0.000 0.533 774 Q N -0.813 119.168 119.800 0.302 0.000 2.219 774 Q HA 0.479 4.819 4.340 -0.001 0.000 0.209 774 Q C 1.106 177.317 176.000 0.352 0.000 0.854 774 Q CA 0.605 56.676 55.803 0.447 0.000 0.960 774 Q CB 0.356 29.244 28.738 0.251 0.000 1.116 774 Q HN 0.755 nan 8.270 nan 0.000 0.500 775 M N -0.036 119.657 119.600 0.155 0.000 2.618 775 M HA 0.432 4.911 4.480 -0.001 0.000 0.281 775 M C -0.899 175.293 176.300 -0.181 0.000 1.267 775 M CA -0.783 54.450 55.300 -0.111 0.000 0.845 775 M CB 2.201 34.786 32.600 -0.025 0.000 1.732 775 M HN -0.169 nan 8.290 nan 0.000 0.461 776 L N 1.794 122.818 121.223 -0.332 0.000 2.283 776 L HA 0.254 4.594 4.340 -0.001 0.000 0.287 776 L C -1.128 175.590 176.870 -0.252 0.000 1.073 776 L CA -0.255 54.364 54.840 -0.369 0.000 0.822 776 L CB 0.046 41.799 42.059 -0.509 0.000 1.186 776 L HN 0.549 nan 8.230 nan 0.000 0.436 777 Y N 3.938 124.058 120.300 -0.301 0.000 2.821 777 Y HA 0.201 4.750 4.550 -0.002 0.000 0.331 777 Y C 0.657 176.453 175.900 -0.173 0.000 1.251 777 Y CA -0.379 57.627 58.100 -0.158 0.000 1.494 777 Y CB -0.002 38.407 38.460 -0.084 0.000 1.493 777 Y HN 0.480 nan 8.280 nan 0.000 0.496 778 F N 2.286 122.198 119.950 -0.063 0.000 2.146 778 F HA 0.098 4.624 4.527 -0.003 0.000 0.298 778 F C 1.450 177.214 175.800 -0.060 0.000 1.096 778 F CA 1.226 59.207 58.000 -0.030 0.000 1.275 778 F CB -0.090 38.875 39.000 -0.059 0.000 1.008 778 F HN 0.424 nan 8.300 nan 0.000 0.480 779 A N -1.768 121.013 122.820 -0.066 0.000 2.586 779 A HA 0.481 4.800 4.320 -0.001 0.000 0.290 779 A C -2.129 175.123 177.584 -0.553 0.000 1.086 779 A CA -1.017 50.902 52.037 -0.196 0.000 0.665 779 A CB 0.157 19.117 19.000 -0.066 0.000 1.279 779 A HN -0.173 nan 8.150 nan 0.000 0.423 780 P HA -0.134 nan 4.420 nan 0.000 0.217 780 P C 0.378 177.561 177.300 -0.196 0.000 1.148 780 P CA 1.995 64.867 63.100 -0.380 0.000 0.828 780 P CB 0.036 31.622 31.700 -0.189 0.000 0.783 781 D N -1.946 118.433 120.400 -0.036 0.000 2.368 781 D HA 0.110 4.750 4.640 -0.001 0.000 0.218 781 D C 0.051 176.347 176.300 -0.005 0.000 1.112 781 D CA -0.148 53.878 54.000 0.044 0.000 0.834 781 D CB -0.306 40.599 40.800 0.175 0.000 0.953 781 D HN 0.096 nan 8.370 nan 0.000 0.505 782 L N 0.955 122.118 121.223 -0.100 0.000 2.534 782 L HA 0.422 4.762 4.340 -0.001 0.000 0.259 782 L C -1.726 175.099 176.870 -0.076 0.000 1.108 782 L CA -0.453 54.325 54.840 -0.105 0.000 0.905 782 L CB 0.932 42.929 42.059 -0.102 0.000 1.138 782 L HN -0.052 nan 8.230 nan 0.000 0.475 783 I N 4.189 124.693 120.570 -0.109 0.000 2.418 783 I HA 0.378 4.547 4.170 -0.001 0.000 0.287 783 I C -1.058 175.039 176.117 -0.033 0.000 1.008 783 I CA -0.780 60.460 61.300 -0.100 0.000 1.104 783 I CB 1.901 39.794 38.000 -0.178 0.000 1.264 783 I HN 0.253 nan 8.210 nan 0.000 0.438 784 L N 6.846 128.076 121.223 0.013 0.000 2.301 784 L HA 0.315 4.654 4.340 -0.001 0.000 0.278 784 L C 0.155 176.940 176.870 -0.142 0.000 1.022 784 L CA -0.431 54.389 54.840 -0.033 0.000 0.854 784 L CB 0.662 42.763 42.059 0.069 0.000 1.226 784 L HN 0.615 nan 8.230 nan 0.000 0.429 785 N N 0.989 119.613 118.700 -0.126 0.000 2.317 785 N HA -0.022 4.718 4.740 -0.001 0.000 0.245 785 N C 0.798 176.182 175.510 -0.210 0.000 1.294 785 N CA -0.215 52.742 53.050 -0.155 0.000 0.924 785 N CB 0.498 38.945 38.487 -0.067 0.000 1.186 785 N HN 0.587 nan 8.380 nan 0.000 0.495 786 E N -1.182 118.899 120.200 -0.199 0.000 2.153 786 E HA -0.298 4.051 4.350 -0.001 0.000 0.194 786 E C 1.388 177.923 176.600 -0.108 0.000 0.988 786 E CA 0.873 57.186 56.400 -0.146 0.000 0.811 786 E CB 0.056 29.802 29.700 0.078 0.000 0.746 786 E HN 0.656 nan 8.360 nan 0.000 0.466 787 Q N 0.951 120.691 119.800 -0.100 0.000 2.084 787 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 787 Q C 2.016 177.918 176.000 -0.164 0.000 0.978 787 Q CA 1.731 57.456 55.803 -0.129 0.000 0.844 787 Q CB -0.162 28.526 28.738 -0.084 0.000 0.898 787 Q HN 0.135 nan 8.270 nan 0.000 0.426 788 R N -0.997 119.420 120.500 -0.139 0.000 2.115 788 R HA -0.045 4.295 4.340 -0.001 0.000 0.230 788 R C 2.112 178.303 176.300 -0.181 0.000 1.111 788 R CA 1.329 57.343 56.100 -0.144 0.000 0.976 788 R CB -0.066 30.167 30.300 -0.111 0.000 0.870 788 R HN 0.357 nan 8.270 nan 0.000 0.445 789 M N 0.447 119.950 119.600 -0.162 0.000 2.099 789 M HA -0.137 4.342 4.480 -0.001 0.000 0.262 789 M C 2.821 179.003 176.300 -0.196 0.000 1.067 789 M CA 2.329 57.570 55.300 -0.098 0.000 1.124 789 M CB -0.351 32.283 32.600 0.056 0.000 1.353 789 M HN 0.174 nan 8.290 nan 0.000 0.410 790 K N 0.943 121.041 120.400 -0.504 0.000 2.063 790 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 790 K C 1.509 177.829 176.600 -0.466 0.000 1.048 790 K CA 2.081 57.797 56.287 -0.951 0.000 0.928 790 K CB -1.340 30.643 32.500 -0.861 0.000 0.713 790 K HN 0.600 nan 8.250 nan 0.000 0.442 791 E N 1.083 121.094 120.200 -0.316 0.000 2.418 791 E HA -0.019 4.330 4.350 -0.001 0.000 0.197 791 E C 1.064 177.527 176.600 -0.229 0.000 1.026 791 E CA 0.480 56.747 56.400 -0.222 0.000 0.862 791 E CB -0.014 29.586 29.700 -0.166 0.000 0.799 791 E HN 0.684 nan 8.360 nan 0.000 0.518 792 S N 0.118 115.622 115.700 -0.327 0.000 2.624 792 S HA 0.071 4.540 4.470 -0.001 0.000 0.263 792 S C 1.233 175.609 174.600 -0.374 0.000 1.287 792 S CA -0.168 57.742 58.200 -0.484 0.000 0.990 792 S CB 1.577 64.170 63.200 -1.013 0.000 0.950 792 S HN 0.091 nan 8.310 nan 0.000 0.561 793 S N -0.181 115.321 115.700 -0.330 0.000 2.603 793 S HA 0.128 4.597 4.470 -0.001 0.000 0.220 793 S C 0.272 174.921 174.600 0.081 0.000 0.967 793 S CA -0.385 57.792 58.200 -0.039 0.000 0.920 793 S CB -1.012 62.263 63.200 0.126 0.000 0.773 793 S HN 0.927 nan 8.310 nan 0.000 0.529 794 F N -1.090 118.904 119.950 0.074 0.000 2.688 794 F HA 0.514 5.042 4.527 0.002 0.000 0.376 794 F C 0.702 176.529 175.800 0.046 0.000 1.428 794 F CA -1.898 56.108 58.000 0.011 0.000 1.156 794 F CB -0.617 38.308 39.000 -0.126 0.000 1.141 794 F HN 0.021 nan 8.300 nan 0.000 0.521 795 Y N 1.561 121.820 120.300 -0.069 0.000 2.181 795 Y HA -0.267 4.282 4.550 -0.001 0.000 0.288 795 Y C 2.634 178.554 175.900 0.033 0.000 1.146 795 Y CA 1.780 59.850 58.100 -0.050 0.000 1.164 795 Y CB 0.196 38.624 38.460 -0.054 0.000 0.982 795 Y HN 0.454 nan 8.280 nan 0.000 0.515 796 S N 0.091 115.760 115.700 -0.051 0.000 2.382 796 S HA -0.183 4.286 4.470 -0.001 0.000 0.228 796 S C 1.806 176.356 174.600 -0.083 0.000 1.027 796 S CA 1.267 59.386 58.200 -0.134 0.000 0.991 796 S CB -0.734 62.440 63.200 -0.043 0.000 0.823 796 S HN 0.392 nan 8.310 nan 0.000 0.469 797 L N 1.381 122.586 121.223 -0.030 0.000 2.093 797 L HA 0.013 4.353 4.340 -0.001 0.000 0.208 797 L C 2.912 179.798 176.870 0.027 0.000 1.085 797 L CA 0.931 55.736 54.840 -0.059 0.000 0.755 797 L CB -1.974 39.940 42.059 -0.241 0.000 0.904 797 L HN 0.482 nan 8.230 nan 0.000 0.435 798 C N -0.233 119.143 119.300 0.126 0.000 2.413 798 C HA -0.180 4.279 4.460 -0.001 0.000 0.276 798 C C 2.886 177.936 174.990 0.100 0.000 1.248 798 C CA 0.416 59.523 59.018 0.147 0.000 1.742 798 C CB -0.907 26.938 27.740 0.175 0.000 2.017 798 C HN 0.441 nan 8.230 nan 0.000 0.481 799 L N 0.211 121.446 121.223 0.021 0.000 2.141 799 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 799 L C 2.627 179.534 176.870 0.061 0.000 1.094 799 L CA 1.508 56.395 54.840 0.080 0.000 0.763 799 L CB -1.112 40.871 42.059 -0.127 0.000 0.908 799 L HN 0.383 nan 8.230 nan 0.000 0.437 800 T N -0.261 114.296 114.554 0.004 0.000 2.737 800 T HA -0.164 4.185 4.350 -0.001 0.000 0.265 800 T C 1.973 176.676 174.700 0.005 0.000 1.038 800 T CA 1.377 63.469 62.100 -0.012 0.000 1.144 800 T CB -0.154 68.693 68.868 -0.034 0.000 0.866 800 T HN 0.219 nan 8.240 nan 0.000 0.434 801 M N -0.530 119.088 119.600 0.029 0.000 2.117 801 M HA -0.066 4.413 4.480 -0.001 0.000 0.262 801 M C 2.175 178.514 176.300 0.065 0.000 1.065 801 M CA 1.392 56.706 55.300 0.023 0.000 1.114 801 M CB -0.368 32.248 32.600 0.028 0.000 1.361 801 M HN 0.319 nan 8.290 nan 0.000 0.408 802 W N 1.927 123.164 121.300 -0.104 0.000 2.421 802 W HA -0.157 4.502 4.660 -0.002 0.000 0.270 802 W C 2.068 178.503 176.519 -0.141 0.000 1.233 802 W CA 1.197 58.473 57.345 -0.115 0.000 1.226 802 W CB -0.594 28.821 29.460 -0.075 0.000 1.121 802 W HN 0.341 nan 8.180 nan 0.000 0.579 803 Q N -0.425 119.371 119.800 -0.007 0.000 2.135 803 Q HA -0.218 4.122 4.340 -0.001 0.000 0.204 803 Q C 2.149 178.023 176.000 -0.210 0.000 0.981 803 Q CA 1.970 57.689 55.803 -0.140 0.000 0.856 803 Q CB -0.440 28.233 28.738 -0.108 0.000 0.902 803 Q HN 0.331 nan 8.270 nan 0.000 0.425 804 I N 0.895 121.329 120.570 -0.226 0.000 2.133 804 I HA -0.206 3.963 4.170 -0.001 0.000 0.238 804 I C -0.813 174.873 176.117 -0.718 0.000 1.074 804 I CA 0.920 61.950 61.300 -0.451 0.000 1.342 804 I CB -1.428 36.338 38.000 -0.391 0.000 1.053 804 I HN 0.131 nan 8.210 nan 0.000 0.404 805 P HA -0.188 nan 4.420 nan 0.000 0.216 805 P C 1.360 178.497 177.300 -0.272 0.000 1.150 805 P CA 1.431 64.346 63.100 -0.308 0.000 0.837 805 P CB -0.185 31.513 31.700 -0.003 0.000 0.786 806 Q N -0.337 119.300 119.800 -0.273 0.000 2.167 806 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 806 Q C 2.022 177.885 176.000 -0.228 0.000 0.970 806 Q CA 1.088 56.731 55.803 -0.266 0.000 0.855 806 Q CB -0.583 27.948 28.738 -0.345 0.000 0.911 806 Q HN 0.393 nan 8.270 nan 0.000 0.438 807 E N 0.140 120.187 120.200 -0.256 0.000 2.072 807 E HA -0.048 4.301 4.350 -0.001 0.000 0.191 807 E C 1.974 178.518 176.600 -0.094 0.000 0.985 807 E CA 0.527 56.823 56.400 -0.173 0.000 0.801 807 E CB -0.248 29.349 29.700 -0.171 0.000 0.750 807 E HN 0.444 nan 8.360 nan 0.000 0.452 808 F N 0.557 120.305 119.950 -0.336 0.000 2.134 808 F HA -0.209 4.316 4.527 -0.003 0.000 0.299 808 F C 2.469 177.762 175.800 -0.845 0.000 1.097 808 F CA 0.350 57.977 58.000 -0.622 0.000 1.264 808 F CB -0.141 38.318 39.000 -0.902 0.000 1.001 808 F HN -0.101 nan 8.300 nan 0.000 0.479 809 V N 0.414 120.051 119.914 -0.462 0.000 2.295 809 V HA -0.326 3.793 4.120 -0.001 0.000 0.246 809 V C 2.294 178.339 176.094 -0.082 0.000 1.049 809 V CA 2.031 64.216 62.300 -0.192 0.000 1.024 809 V CB -0.665 31.126 31.823 -0.054 0.000 0.648 809 V HN 0.266 nan 8.190 nan 0.000 0.447 810 K N -0.094 120.251 120.400 -0.091 0.000 2.026 810 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 810 K C 2.012 178.600 176.600 -0.020 0.000 1.048 810 K CA 1.628 57.884 56.287 -0.050 0.000 0.929 810 K CB -0.162 32.301 32.500 -0.061 0.000 0.713 810 K HN 0.397 nan 8.250 nan 0.000 0.439 811 L N 0.506 121.720 121.223 -0.014 0.000 2.509 811 L HA 0.004 4.343 4.340 -0.001 0.000 0.222 811 L C 1.027 177.917 176.870 0.032 0.000 1.123 811 L CA 0.735 55.587 54.840 0.020 0.000 0.856 811 L CB -0.255 41.833 42.059 0.047 0.000 0.985 811 L HN 0.439 nan 8.230 nan 0.000 0.456 812 Q N 0.018 119.831 119.800 0.022 0.000 2.460 812 Q HA -0.156 4.183 4.340 -0.001 0.000 0.311 812 Q C 0.009 176.084 176.000 0.125 0.000 1.396 812 Q CA 0.834 56.696 55.803 0.098 0.000 0.838 812 Q CB -3.236 25.557 28.738 0.091 0.000 1.140 812 Q HN 0.209 nan 8.270 nan 0.000 0.415 813 V N 2.165 122.123 119.914 0.074 0.000 2.540 813 V HA 0.352 4.471 4.120 -0.001 0.000 0.297 813 V C 1.423 177.678 176.094 0.267 0.000 1.024 813 V CA 0.456 62.814 62.300 0.097 0.000 1.105 813 V CB 1.162 32.937 31.823 -0.080 0.000 0.938 813 V HN 1.317 nan 8.190 nan 0.000 0.482 814 S N 3.818 119.629 115.700 0.185 0.000 2.632 814 S HA 0.184 4.653 4.470 -0.001 0.000 0.267 814 S C 0.891 175.611 174.600 0.200 0.000 1.276 814 S CA -0.179 58.148 58.200 0.212 0.000 0.998 814 S CB 1.285 64.554 63.200 0.115 0.000 0.953 814 S HN 0.755 nan 8.310 nan 0.000 0.547 815 Q N 0.290 120.238 119.800 0.246 0.000 2.124 815 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 815 Q C 1.484 177.468 176.000 -0.026 0.000 0.977 815 Q CA 1.861 57.700 55.803 0.061 0.000 0.850 815 Q CB -0.203 28.665 28.738 0.217 0.000 0.901 815 Q HN 0.882 nan 8.270 nan 0.000 0.429 816 E N 0.612 120.829 120.200 0.028 0.000 2.077 816 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 816 E C 1.747 178.344 176.600 -0.005 0.000 0.989 816 E CA 1.570 57.980 56.400 0.017 0.000 0.800 816 E CB 0.035 29.757 29.700 0.036 0.000 0.746 816 E HN 0.438 nan 8.360 nan 0.000 0.452 817 E N -0.260 119.940 120.200 0.000 0.000 2.072 817 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 817 E C 1.806 178.376 176.600 -0.050 0.000 0.985 817 E CA 0.820 57.216 56.400 -0.005 0.000 0.801 817 E CB -0.223 29.489 29.700 0.021 0.000 0.750 817 E HN 0.235 nan 8.360 nan 0.000 0.452 818 F N 1.586 121.345 119.950 -0.319 0.000 2.126 818 F HA -0.208 4.318 4.527 -0.001 0.000 0.299 818 F C 1.789 177.424 175.800 -0.274 0.000 1.096 818 F CA 1.359 59.072 58.000 -0.478 0.000 1.255 818 F CB -0.156 38.036 39.000 -1.347 0.000 0.997 818 F HN -0.084 nan 8.300 nan 0.000 0.479 819 L N -0.732 120.229 121.223 -0.437 0.000 2.056 819 L HA -0.261 4.078 4.340 -0.001 0.000 0.207 819 L C 2.618 179.348 176.870 -0.235 0.000 1.078 819 L CA 1.300 55.904 54.840 -0.393 0.000 0.749 819 L CB -0.976 41.010 42.059 -0.122 0.000 0.901 819 L HN 0.290 nan 8.230 nan 0.000 0.433 820 C N -0.678 118.554 119.300 -0.113 0.000 2.446 820 C HA -0.124 4.335 4.460 -0.001 0.000 0.277 820 C C 2.852 177.786 174.990 -0.093 0.000 1.275 820 C CA 0.547 59.553 59.018 -0.020 0.000 1.727 820 C CB -0.587 27.186 27.740 0.054 0.000 2.010 820 C HN 0.484 nan 8.230 nan 0.000 0.486 821 M N 0.656 120.179 119.600 -0.128 0.000 2.159 821 M HA -0.175 4.304 4.480 -0.001 0.000 0.263 821 M C 2.287 178.399 176.300 -0.314 0.000 1.063 821 M CA 1.617 56.826 55.300 -0.153 0.000 1.110 821 M CB -0.459 32.146 32.600 0.008 0.000 1.374 821 M HN 0.352 nan 8.290 nan 0.000 0.411 822 K N 0.295 120.481 120.400 -0.358 0.000 2.097 822 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 822 K C 1.571 178.040 176.600 -0.219 0.000 1.049 822 K CA 1.133 57.178 56.287 -0.403 0.000 0.933 822 K CB 0.056 32.208 32.500 -0.581 0.000 0.717 822 K HN 0.140 nan 8.250 nan 0.000 0.442 823 V N 1.512 121.324 119.914 -0.171 0.000 2.358 823 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 823 V C 2.212 178.205 176.094 -0.168 0.000 1.047 823 V CA 1.495 63.679 62.300 -0.193 0.000 1.035 823 V CB -0.400 31.042 31.823 -0.636 0.000 0.658 823 V HN 0.313 nan 8.190 nan 0.000 0.452 824 L N -0.758 120.392 121.223 -0.122 0.000 2.131 824 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 824 L C 2.424 179.290 176.870 -0.006 0.000 1.092 824 L CA 1.343 56.184 54.840 0.002 0.000 0.759 824 L CB -0.506 41.610 42.059 0.096 0.000 0.903 824 L HN 0.311 nan 8.230 nan 0.000 0.435 825 L N -0.624 120.522 121.223 -0.128 0.000 2.046 825 L HA -0.242 4.097 4.340 -0.001 0.000 0.208 825 L C 2.599 179.464 176.870 -0.007 0.000 1.077 825 L CA 0.966 55.719 54.840 -0.145 0.000 0.747 825 L CB -0.391 41.470 42.059 -0.331 0.000 0.896 825 L HN 0.280 nan 8.230 nan 0.000 0.432 826 L N 0.020 121.259 121.223 0.027 0.000 2.079 826 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 826 L C 1.735 178.721 176.870 0.194 0.000 1.081 826 L CA 1.827 56.733 54.840 0.111 0.000 0.752 826 L CB -0.243 41.864 42.059 0.079 0.000 0.896 826 L HN 0.166 nan 8.230 nan 0.000 0.433 827 L N -0.311 121.028 121.223 0.193 0.000 2.791 827 L HA 0.191 4.530 4.340 -0.001 0.000 0.239 827 L C 0.957 178.045 176.870 0.363 0.000 1.203 827 L CA -0.084 54.977 54.840 0.368 0.000 1.002 827 L CB -0.512 41.675 42.059 0.213 0.000 1.295 827 L HN 0.209 nan 8.230 nan 0.000 0.504 828 N N -0.116 118.730 118.700 0.242 0.000 2.236 828 N HA 0.066 4.806 4.740 -0.001 0.000 0.196 828 N C -0.422 175.227 175.510 0.232 0.000 1.114 828 N CA 0.297 53.459 53.050 0.186 0.000 0.859 828 N CB 0.677 39.215 38.487 0.086 0.000 0.982 828 N HN 0.040 nan 8.380 nan 0.000 0.493 829 T N 0.538 115.242 114.554 0.251 0.000 2.993 829 T HA 0.501 4.850 4.350 -0.001 0.000 0.312 829 T C -0.459 174.396 174.700 0.258 0.000 1.115 829 T CA -0.692 61.524 62.100 0.195 0.000 1.027 829 T CB 1.710 70.661 68.868 0.138 0.000 1.116 829 T HN 0.122 nan 8.240 nan 0.000 0.464 830 I N -0.352 120.298 120.570 0.134 0.000 3.108 830 I HA 0.830 4.999 4.170 -0.001 0.000 0.312 830 I C -3.083 173.144 176.117 0.185 0.000 1.095 830 I CA -3.501 57.840 61.300 0.069 0.000 1.000 830 I CB 2.188 40.041 38.000 -0.245 0.000 1.229 830 I HN 0.279 nan 8.210 nan 0.000 0.454 831 P HA 0.235 nan 4.420 nan 0.000 0.272 831 P C 0.710 178.020 177.300 0.017 0.000 1.230 831 P CA -0.301 62.874 63.100 0.124 0.000 0.788 831 P CB 0.738 32.471 31.700 0.056 0.000 0.949 832 L N 1.100 122.324 121.223 0.003 0.000 2.079 832 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 832 L C 2.065 178.922 176.870 -0.023 0.000 1.081 832 L CA 1.631 56.459 54.840 -0.020 0.000 0.752 832 L CB -0.789 41.255 42.059 -0.024 0.000 0.896 832 L HN 0.531 nan 8.230 nan 0.000 0.433 833 E N 0.768 120.954 120.200 -0.023 0.000 2.489 833 E HA 0.130 4.480 4.350 -0.001 0.000 0.193 833 E C 0.901 177.475 176.600 -0.045 0.000 1.057 833 E CA 0.750 57.132 56.400 -0.031 0.000 0.866 833 E CB -0.003 29.678 29.700 -0.032 0.000 0.916 833 E HN 0.350 nan 8.360 nan 0.000 0.500 834 G N 0.690 109.457 108.800 -0.055 0.000 2.757 834 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.638 834 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.638 834 G C -0.641 174.186 174.900 -0.122 0.000 1.344 834 G CA -0.239 44.809 45.100 -0.087 0.000 0.855 834 G HN 0.193 nan 8.290 nan 0.000 0.537 835 L N -0.028 121.096 121.223 -0.165 0.000 2.416 835 L HA 0.513 4.852 4.340 -0.001 0.000 0.262 835 L C 2.190 178.983 176.870 -0.129 0.000 1.093 835 L CA -0.999 53.733 54.840 -0.180 0.000 0.801 835 L CB 1.052 42.959 42.059 -0.254 0.000 1.191 835 L HN 0.750 nan 8.230 nan 0.000 0.459 836 R N -0.162 120.247 120.500 -0.152 0.000 2.092 836 R HA -0.023 4.317 4.340 -0.001 0.000 0.231 836 R C 0.510 176.772 176.300 -0.062 0.000 1.119 836 R CA 0.999 57.006 56.100 -0.156 0.000 0.970 836 R CB -0.099 29.991 30.300 -0.351 0.000 0.864 836 R HN 0.493 nan 8.270 nan 0.000 0.440 837 S N 1.243 116.929 115.700 -0.023 0.000 2.738 837 S HA 0.064 4.533 4.470 -0.001 0.000 0.227 837 S C 0.647 175.284 174.600 0.061 0.000 1.311 837 S CA -0.362 57.854 58.200 0.028 0.000 1.249 837 S CB 1.076 64.302 63.200 0.043 0.000 1.030 837 S HN 0.147 nan 8.310 nan 0.000 0.512 838 Q N 1.930 121.754 119.800 0.040 0.000 2.135 838 Q HA -0.108 4.231 4.340 -0.001 0.000 0.204 838 Q C 1.853 177.953 176.000 0.166 0.000 0.981 838 Q CA 2.054 57.910 55.803 0.089 0.000 0.856 838 Q CB -0.738 28.021 28.738 0.035 0.000 0.902 838 Q HN 0.467 nan 8.270 nan 0.000 0.425 839 T N 0.230 114.843 114.554 0.099 0.000 2.737 839 T HA -0.156 4.193 4.350 -0.001 0.000 0.265 839 T C 1.584 176.334 174.700 0.084 0.000 1.038 839 T CA 1.573 63.722 62.100 0.082 0.000 1.144 839 T CB -0.147 68.749 68.868 0.046 0.000 0.866 839 T HN 0.365 nan 8.240 nan 0.000 0.434 840 Q N 0.240 120.090 119.800 0.084 0.000 2.119 840 Q HA 0.056 4.396 4.340 -0.001 0.000 0.201 840 Q C 1.859 177.919 176.000 0.101 0.000 0.972 840 Q CA 1.080 56.924 55.803 0.069 0.000 0.847 840 Q CB -0.503 28.265 28.738 0.050 0.000 0.903 840 Q HN 0.615 nan 8.270 nan 0.000 0.433 841 F N 1.498 121.456 119.950 0.014 0.000 2.075 841 F HA -0.242 4.286 4.527 0.001 0.000 0.297 841 F C 2.058 177.892 175.800 0.056 0.000 1.113 841 F CA 1.612 59.633 58.000 0.036 0.000 1.218 841 F CB -0.029 38.985 39.000 0.023 0.000 0.984 841 F HN -0.031 nan 8.300 nan 0.000 0.472 842 E N 0.742 120.962 120.200 0.033 0.000 2.070 842 E HA -0.241 4.108 4.350 -0.001 0.000 0.197 842 E C 2.091 178.617 176.600 -0.124 0.000 1.004 842 E CA 2.122 58.476 56.400 -0.076 0.000 0.805 842 E CB -0.335 29.418 29.700 0.087 0.000 0.744 842 E HN 0.629 nan 8.360 nan 0.000 0.451 843 E N -0.485 119.683 120.200 -0.054 0.000 2.106 843 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 843 E C 2.111 178.673 176.600 -0.063 0.000 0.984 843 E CA 0.993 57.366 56.400 -0.046 0.000 0.806 843 E CB -0.191 29.498 29.700 -0.018 0.000 0.750 843 E HN 0.325 nan 8.360 nan 0.000 0.458 844 M N 0.874 120.436 119.600 -0.064 0.000 2.067 844 M HA -0.216 4.264 4.480 -0.001 0.000 0.260 844 M C 2.506 178.828 176.300 0.036 0.000 1.069 844 M CA 1.534 56.835 55.300 0.003 0.000 1.117 844 M CB -0.025 32.618 32.600 0.071 0.000 1.334 844 M HN -0.086 nan 8.290 nan 0.000 0.407 845 R N -0.424 119.977 120.500 -0.165 0.000 2.083 845 R HA -0.144 4.196 4.340 -0.001 0.000 0.237 845 R C 2.028 178.335 176.300 0.012 0.000 1.137 845 R CA 2.282 58.305 56.100 -0.129 0.000 0.951 845 R CB -0.362 29.658 30.300 -0.467 0.000 0.851 845 R HN 0.366 nan 8.270 nan 0.000 0.434 846 S N 0.273 115.950 115.700 -0.038 0.000 2.383 846 S HA -0.137 4.332 4.470 -0.001 0.000 0.229 846 S C 1.886 176.484 174.600 -0.004 0.000 1.030 846 S CA 1.649 59.852 58.200 0.004 0.000 1.002 846 S CB -0.123 63.066 63.200 -0.018 0.000 0.829 846 S HN 0.512 nan 8.310 nan 0.000 0.467 847 S N 0.421 116.086 115.700 -0.058 0.000 2.383 847 S HA -0.068 4.402 4.470 -0.001 0.000 0.227 847 S C 1.531 176.014 174.600 -0.195 0.000 1.026 847 S CA 1.019 59.124 58.200 -0.158 0.000 0.981 847 S CB -0.530 62.508 63.200 -0.270 0.000 0.818 847 S HN 0.562 nan 8.310 nan 0.000 0.472 848 Y N 1.410 121.706 120.300 -0.006 0.000 2.395 848 Y HA 0.221 4.772 4.550 0.000 0.000 0.293 848 Y C 2.068 177.987 175.900 0.033 0.000 1.123 848 Y CA -0.080 58.024 58.100 0.007 0.000 1.227 848 Y CB -0.529 37.932 38.460 0.002 0.000 1.012 848 Y HN 0.186 nan 8.280 nan 0.000 0.552 849 I N -0.313 120.372 120.570 0.191 0.000 2.226 849 I HA -0.311 3.858 4.170 -0.001 0.000 0.245 849 I C 2.280 178.476 176.117 0.131 0.000 1.100 849 I CA 1.381 62.797 61.300 0.193 0.000 1.374 849 I CB -0.332 37.811 38.000 0.237 0.000 1.057 849 I HN 0.112 nan 8.210 nan 0.000 0.413 850 R N 0.265 120.794 120.500 0.048 0.000 2.120 850 R HA -0.195 4.144 4.340 -0.001 0.000 0.234 850 R C 2.146 178.445 176.300 -0.002 0.000 1.123 850 R CA 1.221 57.316 56.100 -0.008 0.000 0.975 850 R CB -0.200 30.075 30.300 -0.043 0.000 0.866 850 R HN 0.259 nan 8.270 nan 0.000 0.446 851 E N 0.776 120.980 120.200 0.007 0.000 2.158 851 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 851 E C 1.678 178.315 176.600 0.060 0.000 0.982 851 E CA 0.439 56.849 56.400 0.015 0.000 0.823 851 E CB -0.037 29.662 29.700 -0.002 0.000 0.766 851 E HN 0.086 nan 8.360 nan 0.000 0.468 852 L N 0.360 121.641 121.223 0.097 0.000 2.046 852 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 852 L C 1.935 178.877 176.870 0.120 0.000 1.077 852 L CA 1.564 56.464 54.840 0.100 0.000 0.747 852 L CB -0.424 41.693 42.059 0.097 0.000 0.896 852 L HN 0.219 nan 8.230 nan 0.000 0.432 853 I N -0.458 120.185 120.570 0.122 0.000 2.208 853 I HA -0.344 3.826 4.170 -0.001 0.000 0.245 853 I C 2.403 178.537 176.117 0.029 0.000 1.097 853 I CA 1.527 62.862 61.300 0.058 0.000 1.363 853 I CB -0.373 37.581 38.000 -0.077 0.000 1.051 853 I HN 0.282 nan 8.210 nan 0.000 0.413 854 K N 0.694 121.106 120.400 0.019 0.000 2.097 854 K HA -0.084 4.236 4.320 -0.001 0.000 0.205 854 K C 2.283 178.899 176.600 0.026 0.000 1.050 854 K CA 1.349 57.644 56.287 0.012 0.000 0.938 854 K CB -0.249 32.252 32.500 0.002 0.000 0.718 854 K HN 0.297 nan 8.250 nan 0.000 0.442 855 A N 1.652 124.495 122.820 0.038 0.000 1.933 855 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 855 A C 2.124 179.736 177.584 0.046 0.000 1.175 855 A CA 1.263 53.325 52.037 0.041 0.000 0.628 855 A CB -0.583 18.442 19.000 0.042 0.000 0.814 855 A HN 0.166 nan 8.150 nan 0.000 0.444 856 I N -0.303 120.302 120.570 0.059 0.000 2.179 856 I HA -0.216 3.953 4.170 -0.001 0.000 0.242 856 I C 2.675 178.822 176.117 0.049 0.000 1.088 856 I CA 1.189 62.529 61.300 0.066 0.000 1.357 856 I CB -0.562 37.498 38.000 0.100 0.000 1.051 856 I HN 0.399 nan 8.210 nan 0.000 0.409 857 G N 0.790 109.612 108.800 0.037 0.000 2.462 857 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.220 857 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.220 857 G C 1.693 176.607 174.900 0.022 0.000 1.121 857 G CA 0.407 45.521 45.100 0.023 0.000 0.758 857 G HN 0.297 nan 8.290 nan 0.000 0.559 858 L N -1.048 120.191 121.223 0.026 0.000 2.129 858 L HA -0.105 4.234 4.340 -0.001 0.000 0.212 858 L C 3.046 179.931 176.870 0.025 0.000 1.087 858 L CA 1.419 56.273 54.840 0.024 0.000 0.757 858 L CB -0.166 41.910 42.059 0.028 0.000 0.896 858 L HN 0.209 nan 8.230 nan 0.000 0.434 859 R N -1.851 118.668 120.500 0.031 0.000 2.197 859 R HA 0.104 4.444 4.340 -0.001 0.000 0.188 859 R C 0.408 176.726 176.300 0.029 0.000 1.015 859 R CA -0.287 55.831 56.100 0.031 0.000 1.132 859 R CB 0.235 30.558 30.300 0.038 0.000 1.134 859 R HN 0.043 nan 8.270 nan 0.000 0.560 860 Q N 2.422 122.243 119.800 0.035 0.000 2.286 860 Q HA 0.075 4.414 4.340 -0.001 0.000 0.265 860 Q C -0.977 175.038 176.000 0.026 0.000 1.080 860 Q CA 0.692 56.515 55.803 0.034 0.000 0.906 860 Q CB 0.624 29.390 28.738 0.046 0.000 1.227 860 Q HN -0.149 nan 8.270 nan 0.000 0.409 861 K N 1.285 121.697 120.400 0.021 0.000 2.123 861 K HA 0.806 5.125 4.320 -0.001 0.000 0.259 861 K C 0.090 176.698 176.600 0.013 0.000 0.960 861 K CA -0.371 55.924 56.287 0.014 0.000 0.872 861 K CB 1.371 33.877 32.500 0.011 0.000 1.079 861 K HN 0.728 nan 8.250 nan 0.000 0.440 862 G N -0.811 107.994 108.800 0.009 0.000 2.895 862 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.686 862 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.686 862 G C 0.703 175.608 174.900 0.008 0.000 1.108 862 G CA -0.374 44.730 45.100 0.007 0.000 0.761 862 G HN 0.517 nan 8.290 nan 0.000 0.611 863 V N 2.139 122.055 119.914 0.003 0.000 2.332 863 V HA 0.166 4.286 4.120 -0.001 0.000 0.248 863 V C 3.621 179.721 176.094 0.011 0.000 1.055 863 V CA 4.250 66.551 62.300 0.002 0.000 1.038 863 V CB -1.132 30.688 31.823 -0.004 0.000 0.651 863 V HN 2.498 nan 8.190 nan 0.000 0.450 864 V N -0.965 118.955 119.914 0.010 0.000 2.255 864 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 864 V C 2.718 178.826 176.094 0.023 0.000 1.051 864 V CA 3.864 66.171 62.300 0.012 0.000 1.018 864 V CB -0.938 30.889 31.823 0.006 0.000 0.641 864 V HN 0.552 nan 8.190 nan 0.000 0.445 865 S N -0.163 115.552 115.700 0.025 0.000 2.357 865 S HA -0.172 4.298 4.470 -0.001 0.000 0.221 865 S C 2.455 177.088 174.600 0.055 0.000 1.031 865 S CA 2.116 60.337 58.200 0.036 0.000 0.982 865 S CB -0.405 62.812 63.200 0.029 0.000 0.853 865 S HN 1.064 nan 8.310 nan 0.000 0.458 866 S N 1.285 117.015 115.700 0.050 0.000 2.402 866 S HA -0.074 4.395 4.470 -0.001 0.000 0.229 866 S C 2.039 176.699 174.600 0.100 0.000 1.021 866 S CA 1.430 59.669 58.200 0.065 0.000 0.974 866 S CB -0.765 62.457 63.200 0.037 0.000 0.800 866 S HN 0.669 nan 8.310 nan 0.000 0.484 867 S N 1.001 116.752 115.700 0.085 0.000 2.414 867 S HA 0.047 4.516 4.470 -0.001 0.000 0.227 867 S C 2.320 177.046 174.600 0.209 0.000 1.022 867 S CA 0.828 59.102 58.200 0.124 0.000 0.958 867 S CB -1.200 62.036 63.200 0.060 0.000 0.797 867 S HN 0.793 nan 8.310 nan 0.000 0.493 868 Q N 1.940 121.825 119.800 0.142 0.000 2.084 868 Q HA 0.019 4.358 4.340 -0.001 0.000 0.202 868 Q C 2.190 178.317 176.000 0.212 0.000 0.978 868 Q CA 1.924 57.813 55.803 0.143 0.000 0.844 868 Q CB -1.012 27.762 28.738 0.059 0.000 0.898 868 Q HN 0.652 nan 8.270 nan 0.000 0.426 869 R N -0.614 119.988 120.500 0.169 0.000 2.091 869 R HA -0.059 4.280 4.340 -0.001 0.000 0.238 869 R C 1.874 178.279 176.300 0.174 0.000 1.136 869 R CA 1.872 58.063 56.100 0.152 0.000 0.959 869 R CB -1.035 29.337 30.300 0.120 0.000 0.856 869 R HN 0.609 nan 8.270 nan 0.000 0.437 870 F N -0.093 119.898 119.950 0.068 0.000 2.126 870 F HA -0.236 4.291 4.527 -0.001 0.000 0.299 870 F C 1.989 177.831 175.800 0.071 0.000 1.096 870 F CA 1.971 59.988 58.000 0.028 0.000 1.255 870 F CB -0.734 38.273 39.000 0.013 0.000 0.997 870 F HN 0.198 nan 8.300 nan 0.000 0.479 871 Y N 0.974 121.357 120.300 0.138 0.000 2.145 871 Y HA -0.286 4.264 4.550 0.000 0.000 0.286 871 Y C 2.504 178.438 175.900 0.056 0.000 1.145 871 Y CA 2.238 60.439 58.100 0.168 0.000 1.148 871 Y CB -0.627 37.969 38.460 0.227 0.000 0.981 871 Y HN 0.194 nan 8.280 nan 0.000 0.507 872 Q N 0.063 119.987 119.800 0.207 0.000 2.050 872 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 872 Q C 2.326 178.290 176.000 -0.060 0.000 0.980 872 Q CA 2.087 57.939 55.803 0.082 0.000 0.840 872 Q CB -0.233 28.582 28.738 0.128 0.000 0.898 872 Q HN 0.534 nan 8.270 nan 0.000 0.424 873 L N 0.227 121.397 121.223 -0.088 0.000 2.109 873 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 873 L C 2.651 179.369 176.870 -0.252 0.000 1.086 873 L CA 1.507 56.276 54.840 -0.119 0.000 0.760 873 L CB -0.779 41.215 42.059 -0.108 0.000 0.910 873 L HN 0.408 nan 8.230 nan 0.000 0.437 874 T N -3.063 111.207 114.554 -0.473 0.000 2.985 874 T HA -0.148 4.201 4.350 -0.001 0.000 0.266 874 T C 1.818 176.447 174.700 -0.118 0.000 1.076 874 T CA 0.780 62.509 62.100 -0.618 0.000 1.135 874 T CB -0.045 68.081 68.868 -1.236 0.000 0.890 874 T HN -0.003 nan 8.240 nan 0.000 0.480 875 K N 1.280 121.592 120.400 -0.146 0.000 2.057 875 K HA 0.187 4.506 4.320 -0.001 0.000 0.206 875 K C 2.137 178.667 176.600 -0.116 0.000 1.050 875 K CA 0.843 56.976 56.287 -0.257 0.000 0.935 875 K CB -0.895 31.212 32.500 -0.656 0.000 0.715 875 K HN 0.418 nan 8.250 nan 0.000 0.439 876 L N 0.317 121.490 121.223 -0.084 0.000 2.012 876 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 876 L C 1.968 178.834 176.870 -0.007 0.000 1.073 876 L CA 1.440 56.270 54.840 -0.016 0.000 0.748 876 L CB -0.203 41.891 42.059 0.057 0.000 0.891 876 L HN 0.226 nan 8.230 nan 0.000 0.431 877 L N -0.615 120.599 121.223 -0.016 0.000 2.083 877 L HA -0.228 4.112 4.340 -0.001 0.000 0.209 877 L C 2.223 179.056 176.870 -0.061 0.000 1.083 877 L CA 1.162 55.976 54.840 -0.044 0.000 0.752 877 L CB -0.813 41.258 42.059 0.022 0.000 0.899 877 L HN 0.296 nan 8.230 nan 0.000 0.433 878 D N 0.090 120.534 120.400 0.073 0.000 2.123 878 D HA -0.168 4.472 4.640 -0.001 0.000 0.196 878 D C 1.945 178.270 176.300 0.041 0.000 0.992 878 D CA 1.061 55.125 54.000 0.107 0.000 0.833 878 D CB -0.325 40.577 40.800 0.170 0.000 0.954 878 D HN 0.242 nan 8.370 nan 0.000 0.455 879 N N 0.285 118.981 118.700 -0.007 0.000 2.309 879 N HA -0.062 4.677 4.740 -0.001 0.000 0.182 879 N C 1.951 177.440 175.510 -0.035 0.000 1.018 879 N CA 0.194 53.234 53.050 -0.016 0.000 0.876 879 N CB -0.273 38.193 38.487 -0.034 0.000 0.972 879 N HN 0.268 nan 8.380 nan 0.000 0.434 880 L N 0.406 121.574 121.223 -0.091 0.000 2.191 880 L HA -0.177 4.162 4.340 -0.001 0.000 0.212 880 L C 2.130 178.926 176.870 -0.124 0.000 1.103 880 L CA 0.924 55.689 54.840 -0.124 0.000 0.769 880 L CB -0.443 41.511 42.059 -0.175 0.000 0.908 880 L HN 0.284 nan 8.230 nan 0.000 0.438 881 H N 0.040 119.083 119.070 -0.043 0.000 2.353 881 H HA -0.184 4.370 4.556 -0.003 0.000 0.298 881 H C 1.847 177.147 175.328 -0.048 0.000 1.103 881 H CA 1.702 57.722 56.048 -0.046 0.000 1.293 881 H CB -0.157 29.584 29.762 -0.035 0.000 1.372 881 H HN 0.384 nan 8.280 nan 0.000 0.501 882 D N 0.436 120.885 120.400 0.083 0.000 2.123 882 D HA -0.095 4.544 4.640 -0.001 0.000 0.200 882 D C 2.521 178.816 176.300 -0.007 0.000 0.976 882 D CA 0.274 54.292 54.000 0.030 0.000 0.831 882 D CB -0.464 40.348 40.800 0.019 0.000 0.974 882 D HN 0.239 nan 8.370 nan 0.000 0.469 883 L N 0.625 121.830 121.223 -0.030 0.000 2.017 883 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 883 L C 2.245 179.062 176.870 -0.088 0.000 1.073 883 L CA 0.985 55.793 54.840 -0.054 0.000 0.745 883 L CB -0.038 41.985 42.059 -0.060 0.000 0.894 883 L HN -0.135 nan 8.230 nan 0.000 0.432 884 V N -0.075 119.762 119.914 -0.130 0.000 2.626 884 V HA -0.287 3.833 4.120 -0.001 0.000 0.252 884 V C 2.489 178.409 176.094 -0.290 0.000 1.067 884 V CA 1.881 64.019 62.300 -0.270 0.000 1.081 884 V CB -0.609 31.019 31.823 -0.325 0.000 0.686 884 V HN 0.471 nan 8.190 nan 0.000 0.468 885 K N 0.003 120.347 120.400 -0.094 0.000 2.103 885 K HA -0.250 4.069 4.320 -0.001 0.000 0.207 885 K C 2.194 178.807 176.600 0.022 0.000 1.048 885 K CA 1.698 57.993 56.287 0.014 0.000 0.930 885 K CB -0.072 32.449 32.500 0.036 0.000 0.716 885 K HN 0.576 nan 8.250 nan 0.000 0.444 886 Q N 0.200 119.994 119.800 -0.010 0.000 2.083 886 Q HA -0.093 4.246 4.340 -0.001 0.000 0.198 886 Q C 2.183 178.205 176.000 0.036 0.000 0.969 886 Q CA 1.251 57.065 55.803 0.019 0.000 0.838 886 Q CB -0.026 28.711 28.738 -0.002 0.000 0.900 886 Q HN 0.331 nan 8.270 nan 0.000 0.436 887 L N -0.449 120.749 121.223 -0.041 0.000 2.056 887 L HA -0.178 4.162 4.340 -0.001 0.000 0.207 887 L C 2.165 179.066 176.870 0.052 0.000 1.078 887 L CA 1.393 56.211 54.840 -0.037 0.000 0.749 887 L CB -0.718 41.246 42.059 -0.158 0.000 0.901 887 L HN 0.346 nan 8.230 nan 0.000 0.433 888 H N -0.563 118.508 119.070 0.001 0.000 2.352 888 H HA -0.221 4.335 4.556 0.001 0.000 0.299 888 H C 2.171 177.535 175.328 0.059 0.000 1.097 888 H CA 1.241 57.291 56.048 0.003 0.000 1.311 888 H CB 0.154 29.898 29.762 -0.031 0.000 1.377 888 H HN 0.114 nan 8.280 nan 0.000 0.504 889 L N 0.177 121.519 121.223 0.199 0.000 2.017 889 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 889 L C 2.152 179.120 176.870 0.163 0.000 1.073 889 L CA 1.585 56.513 54.840 0.147 0.000 0.745 889 L CB -0.874 41.257 42.059 0.119 0.000 0.894 889 L HN 0.250 nan 8.230 nan 0.000 0.432 890 Y N -0.852 119.495 120.300 0.079 0.000 2.165 890 Y HA -0.335 4.214 4.550 -0.002 0.000 0.286 890 Y C 2.856 178.829 175.900 0.121 0.000 1.155 890 Y CA 2.100 60.250 58.100 0.084 0.000 1.164 890 Y CB -0.683 37.811 38.460 0.057 0.000 0.978 890 Y HN 0.457 nan 8.280 nan 0.000 0.513 891 C N -0.229 119.233 119.300 0.271 0.000 2.432 891 C HA -0.144 4.315 4.460 -0.001 0.000 0.277 891 C C 2.664 177.770 174.990 0.193 0.000 1.249 891 C CA 1.237 60.420 59.018 0.276 0.000 1.725 891 C CB -1.679 26.256 27.740 0.324 0.000 2.028 891 C HN 0.708 nan 8.230 nan 0.000 0.477 892 L N 2.097 123.402 121.223 0.136 0.000 2.056 892 L HA -0.015 4.325 4.340 -0.001 0.000 0.207 892 L C 2.219 179.135 176.870 0.078 0.000 1.078 892 L CA 2.027 56.924 54.840 0.095 0.000 0.749 892 L CB -1.319 40.779 42.059 0.065 0.000 0.901 892 L HN 0.364 nan 8.230 nan 0.000 0.433 893 N N -0.679 118.034 118.700 0.021 0.000 2.069 893 N HA -0.172 4.568 4.740 -0.001 0.000 0.191 893 N C 1.710 177.184 175.510 -0.060 0.000 1.031 893 N CA 2.056 55.088 53.050 -0.030 0.000 0.852 893 N CB -0.654 37.796 38.487 -0.063 0.000 1.018 893 N HN 0.406 nan 8.380 nan 0.000 0.423 894 T N 1.074 115.562 114.554 -0.111 0.000 2.699 894 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 894 T C 1.681 176.437 174.700 0.093 0.000 1.036 894 T CA 0.957 63.049 62.100 -0.014 0.000 1.147 894 T CB -0.488 68.402 68.868 0.036 0.000 0.862 894 T HN 0.203 nan 8.240 nan 0.000 0.446 895 F N 1.546 121.358 119.950 -0.230 0.000 2.075 895 F HA -0.033 4.496 4.527 0.004 0.000 0.297 895 F C 2.024 177.608 175.800 -0.359 0.000 1.113 895 F CA 0.912 58.480 58.000 -0.722 0.000 1.218 895 F CB -0.509 38.073 39.000 -0.697 0.000 0.984 895 F HN 0.084 nan 8.300 nan 0.000 0.472 896 I N 0.001 120.467 120.570 -0.173 0.000 2.208 896 I HA -0.315 3.854 4.170 -0.001 0.000 0.245 896 I C 1.715 177.723 176.117 -0.182 0.000 1.097 896 I CA 1.528 62.714 61.300 -0.191 0.000 1.363 896 I CB -0.543 37.428 38.000 -0.050 0.000 1.051 896 I HN 0.245 nan 8.210 nan 0.000 0.413 897 Q N 0.140 119.872 119.800 -0.113 0.000 2.282 897 Q HA 0.001 4.341 4.340 -0.001 0.000 0.205 897 Q C 1.992 177.965 176.000 -0.045 0.000 0.915 897 Q CA 0.458 56.221 55.803 -0.068 0.000 0.949 897 Q CB 0.177 28.894 28.738 -0.035 0.000 1.035 897 Q HN 0.558 nan 8.270 nan 0.000 0.484 898 S N 0.419 116.067 115.700 -0.086 0.000 2.370 898 S HA -0.233 4.237 4.470 -0.001 0.000 0.226 898 S C 1.812 176.425 174.600 0.022 0.000 1.033 898 S CA 0.863 59.081 58.200 0.031 0.000 1.011 898 S CB -0.085 63.113 63.200 -0.003 0.000 0.852 898 S HN 0.352 nan 8.310 nan 0.000 0.457 899 R N 1.482 121.961 120.500 -0.036 0.000 2.066 899 R HA 0.170 4.509 4.340 -0.001 0.000 0.232 899 R C 2.789 179.086 176.300 -0.005 0.000 1.131 899 R CA 1.236 57.324 56.100 -0.020 0.000 0.955 899 R CB -0.794 29.482 30.300 -0.041 0.000 0.851 899 R HN 0.561 nan 8.270 nan 0.000 0.432 900 A N 0.644 123.458 122.820 -0.010 0.000 2.019 900 A HA -0.090 4.230 4.320 -0.001 0.000 0.219 900 A C 1.873 179.466 177.584 0.015 0.000 1.164 900 A CA 1.152 53.189 52.037 -0.000 0.000 0.644 900 A CB -0.299 18.698 19.000 -0.005 0.000 0.805 900 A HN 0.212 nan 8.150 nan 0.000 0.449 901 L N -0.825 120.414 121.223 0.026 0.000 2.607 901 L HA 0.070 4.410 4.340 -0.001 0.000 0.228 901 L C 0.567 177.465 176.870 0.047 0.000 1.123 901 L CA 0.390 55.257 54.840 0.044 0.000 0.890 901 L CB -0.057 42.038 42.059 0.060 0.000 1.103 901 L HN 0.304 nan 8.230 nan 0.000 0.468 902 S N -0.232 115.491 115.700 0.038 0.000 3.581 902 S HA -0.129 4.341 4.470 -0.001 0.000 0.354 902 S C 0.092 174.715 174.600 0.039 0.000 1.059 902 S CA 0.170 58.390 58.200 0.033 0.000 1.060 902 S CB -1.958 61.257 63.200 0.025 0.000 0.908 902 S HN 0.163 nan 8.310 nan 0.000 0.475 903 V N 1.121 121.073 119.914 0.062 0.000 2.328 903 V HA 0.634 4.753 4.120 -0.001 0.000 0.278 903 V C 0.551 176.689 176.094 0.074 0.000 1.021 903 V CA 0.141 62.465 62.300 0.039 0.000 0.838 903 V CB 1.020 32.883 31.823 0.067 0.000 0.999 903 V HN 0.628 nan 8.190 nan 0.000 0.447 904 E N 4.609 124.811 120.200 0.002 0.000 2.289 904 E HA 0.554 4.903 4.350 -0.001 0.000 0.278 904 E C -1.020 175.567 176.600 -0.022 0.000 1.032 904 E CA -0.354 56.079 56.400 0.055 0.000 0.854 904 E CB 0.780 30.495 29.700 0.025 0.000 1.046 904 E HN 0.505 nan 8.360 nan 0.000 0.409 905 F N 3.392 123.387 119.950 0.075 0.000 2.361 905 F HA 0.374 4.899 4.527 -0.005 0.000 0.364 905 F C -1.841 174.013 175.800 0.090 0.000 1.117 905 F CA -2.125 55.950 58.000 0.126 0.000 1.071 905 F CB 1.949 41.118 39.000 0.282 0.000 1.188 905 F HN 0.330 nan 8.300 nan 0.000 0.464 906 P HA -0.003 nan 4.420 nan 0.000 0.272 906 P C 0.994 178.355 177.300 0.103 0.000 1.248 906 P CA -0.125 63.032 63.100 0.096 0.000 0.799 906 P CB 0.795 32.519 31.700 0.041 0.000 0.997 907 E N -0.237 119.999 120.200 0.059 0.000 2.017 907 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 907 E C 1.628 178.233 176.600 0.008 0.000 0.997 907 E CA 1.408 57.834 56.400 0.044 0.000 0.804 907 E CB -0.191 29.527 29.700 0.029 0.000 0.757 907 E HN 0.218 nan 8.360 nan 0.000 0.448 908 M N -0.023 119.564 119.600 -0.022 0.000 2.254 908 M HA -0.069 4.410 4.480 -0.001 0.000 0.265 908 M C 2.240 178.441 176.300 -0.165 0.000 1.066 908 M CA 1.156 56.413 55.300 -0.071 0.000 1.123 908 M CB -0.857 31.709 32.600 -0.057 0.000 1.388 908 M HN 0.273 nan 8.290 nan 0.000 0.425 909 M N -0.313 119.186 119.600 -0.169 0.000 2.175 909 M HA -0.157 4.323 4.480 -0.001 0.000 0.264 909 M C 2.087 178.245 176.300 -0.237 0.000 1.063 909 M CA 1.331 56.443 55.300 -0.313 0.000 1.119 909 M CB 0.035 32.536 32.600 -0.165 0.000 1.377 909 M HN 0.192 nan 8.290 nan 0.000 0.415 910 S N 1.051 116.726 115.700 -0.043 0.000 2.368 910 S HA -0.203 4.267 4.470 -0.001 0.000 0.225 910 S C 1.437 175.942 174.600 -0.159 0.000 1.030 910 S CA 1.961 60.145 58.200 -0.026 0.000 0.999 910 S CB -0.431 62.897 63.200 0.213 0.000 0.844 910 S HN 0.677 nan 8.310 nan 0.000 0.459 911 E N 1.668 121.804 120.200 -0.106 0.000 2.150 911 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 911 E C 2.026 178.541 176.600 -0.142 0.000 0.985 911 E CA 1.312 57.654 56.400 -0.096 0.000 0.814 911 E CB -0.665 29.002 29.700 -0.054 0.000 0.752 911 E HN 0.513 nan 8.360 nan 0.000 0.466 912 V N -0.343 119.435 119.914 -0.226 0.000 2.427 912 V HA -0.164 3.955 4.120 -0.001 0.000 0.248 912 V C 2.257 178.278 176.094 -0.122 0.000 1.051 912 V CA 1.312 63.482 62.300 -0.217 0.000 1.048 912 V CB -0.620 30.894 31.823 -0.516 0.000 0.666 912 V HN 0.238 nan 8.190 nan 0.000 0.456 913 I N 1.313 121.733 120.570 -0.249 0.000 2.163 913 I HA -0.109 4.060 4.170 -0.001 0.000 0.240 913 I C 2.977 178.914 176.117 -0.300 0.000 1.081 913 I CA 1.728 62.863 61.300 -0.275 0.000 1.353 913 I CB -0.674 36.911 38.000 -0.692 0.000 1.054 913 I HN 0.357 nan 8.210 nan 0.000 0.407 914 A N 0.602 123.217 122.820 -0.341 0.000 1.933 914 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 914 A C 2.502 180.050 177.584 -0.061 0.000 1.175 914 A CA 1.810 53.759 52.037 -0.147 0.000 0.628 914 A CB -0.822 18.150 19.000 -0.047 0.000 0.814 914 A HN 0.439 nan 8.150 nan 0.000 0.444 915 A N -1.672 121.117 122.820 -0.051 0.000 1.877 915 A HA -0.120 4.200 4.320 -0.001 0.000 0.216 915 A C 2.100 179.699 177.584 0.024 0.000 1.186 915 A CA 1.767 53.800 52.037 -0.005 0.000 0.620 915 A CB -0.221 18.780 19.000 0.001 0.000 0.822 915 A HN 0.473 nan 8.150 nan 0.000 0.443 916 Q N -1.804 118.019 119.800 0.038 0.000 2.288 916 Q HA 0.324 4.664 4.340 -0.001 0.000 0.256 916 Q C 1.943 177.934 176.000 -0.015 0.000 0.835 916 Q CA -0.059 55.788 55.803 0.073 0.000 0.958 916 Q CB 0.063 28.929 28.738 0.213 0.000 1.125 916 Q HN 0.586 nan 8.270 nan 0.000 0.513 917 L N 1.554 122.749 121.223 -0.046 0.000 2.046 917 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 917 L C -0.741 176.059 176.870 -0.117 0.000 1.077 917 L CA 1.503 56.266 54.840 -0.130 0.000 0.747 917 L CB -0.917 41.086 42.059 -0.092 0.000 0.896 917 L HN 0.112 nan 8.230 nan 0.000 0.432 918 P HA -0.186 nan 4.420 nan 0.000 0.217 918 P C 1.318 178.588 177.300 -0.051 0.000 1.150 918 P CA 1.267 64.342 63.100 -0.042 0.000 0.832 918 P CB -0.010 31.680 31.700 -0.018 0.000 0.787 919 K N -0.057 120.312 120.400 -0.052 0.000 2.057 919 K HA -0.124 4.195 4.320 -0.001 0.000 0.207 919 K C 2.001 178.538 176.600 -0.105 0.000 1.049 919 K CA 1.322 57.574 56.287 -0.058 0.000 0.931 919 K CB -0.568 31.914 32.500 -0.029 0.000 0.714 919 K HN 0.042 nan 8.250 nan 0.000 0.440 920 I N 1.085 121.562 120.570 -0.156 0.000 2.142 920 I HA -0.308 3.862 4.170 -0.001 0.000 0.240 920 I C 2.273 178.306 176.117 -0.139 0.000 1.078 920 I CA 1.112 62.281 61.300 -0.220 0.000 1.343 920 I CB -0.190 37.618 38.000 -0.320 0.000 1.046 920 I HN 0.179 nan 8.210 nan 0.000 0.405 921 L N 0.484 121.642 121.223 -0.109 0.000 2.079 921 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 921 L C 2.521 179.370 176.870 -0.036 0.000 1.081 921 L CA 1.248 56.062 54.840 -0.043 0.000 0.752 921 L CB -0.538 41.508 42.059 -0.021 0.000 0.896 921 L HN 0.260 nan 8.230 nan 0.000 0.433 922 A N -0.466 122.326 122.820 -0.047 0.000 2.239 922 A HA 0.172 4.491 4.320 -0.001 0.000 0.209 922 A C 1.702 179.257 177.584 -0.048 0.000 1.171 922 A CA 0.752 52.766 52.037 -0.038 0.000 0.768 922 A CB -0.733 18.247 19.000 -0.034 0.000 0.790 922 A HN 0.550 nan 8.150 nan 0.000 0.478 923 G N -1.507 107.253 108.800 -0.067 0.000 2.198 923 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.260 923 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.260 923 G C 0.354 175.203 174.900 -0.085 0.000 1.025 923 G CA 0.556 45.608 45.100 -0.080 0.000 0.769 923 G HN 0.290 nan 8.290 nan 0.000 0.507 924 M N 0.420 119.968 119.600 -0.088 0.000 2.853 924 M HA 0.377 4.857 4.480 -0.001 0.000 0.274 924 M C 0.881 177.124 176.300 -0.096 0.000 1.289 924 M CA -0.105 55.151 55.300 -0.074 0.000 1.031 924 M CB -0.727 31.843 32.600 -0.050 0.000 1.352 924 M HN 0.688 nan 8.290 nan 0.000 0.485 925 V N -2.298 117.528 119.914 -0.148 0.000 3.156 925 V HA 0.650 4.769 4.120 -0.001 0.000 0.311 925 V C -0.541 175.465 176.094 -0.147 0.000 1.208 925 V CA -1.203 60.987 62.300 -0.183 0.000 1.063 925 V CB 2.898 34.450 31.823 -0.451 0.000 1.098 925 V HN 0.257 nan 8.190 nan 0.000 0.452 926 K N 2.111 122.440 120.400 -0.119 0.000 2.473 926 K HA 0.550 4.869 4.320 -0.001 0.000 0.246 926 K C -2.836 173.686 176.600 -0.129 0.000 1.011 926 K CA -1.917 54.307 56.287 -0.105 0.000 0.984 926 K CB 1.586 34.050 32.500 -0.059 0.000 1.250 926 K HN 0.579 nan 8.250 nan 0.000 0.454 927 P HA 0.082 nan 4.420 nan 0.000 0.276 927 P C -0.681 176.483 177.300 -0.228 0.000 1.235 927 P CA -0.114 62.770 63.100 -0.359 0.000 0.772 927 P CB 0.606 31.832 31.700 -0.791 0.000 0.871 928 L N 3.971 125.145 121.223 -0.081 0.000 2.326 928 L HA 0.401 4.740 4.340 -0.001 0.000 0.278 928 L C 0.325 177.117 176.870 -0.131 0.000 1.092 928 L CA -0.463 54.324 54.840 -0.088 0.000 0.810 928 L CB 0.228 42.251 42.059 -0.061 0.000 1.153 928 L HN 0.202 nan 8.230 nan 0.000 0.439 929 L N 1.899 123.011 121.223 -0.185 0.000 2.342 929 L HA 0.377 4.717 4.340 -0.001 0.000 0.271 929 L C 0.086 176.784 176.870 -0.287 0.000 1.008 929 L CA -0.447 54.298 54.840 -0.158 0.000 0.818 929 L CB 2.018 44.067 42.059 -0.017 0.000 1.296 929 L HN 0.449 nan 8.230 nan 0.000 0.427 930 F N -0.858 119.088 119.950 -0.006 0.000 2.317 930 F HA 0.088 4.614 4.527 -0.001 0.000 0.293 930 F C 0.814 176.455 175.800 -0.264 0.000 1.085 930 F CA 0.073 57.986 58.000 -0.146 0.000 1.390 930 F CB 0.041 38.879 39.000 -0.269 0.000 1.077 930 F HN 0.404 nan 8.300 nan 0.000 0.517 931 H N -0.638 118.515 119.070 0.138 0.000 2.492 931 H HA 0.564 5.119 4.556 -0.001 0.000 0.345 931 H C 0.452 175.816 175.328 0.061 0.000 1.136 931 H CA -0.637 55.463 56.048 0.086 0.000 1.202 931 H CB 0.688 30.463 29.762 0.021 0.000 1.524 931 H HN -0.013 nan 8.280 nan 0.000 0.506 932 K N 0.000 120.507 120.400 0.178 0.000 2.780 932 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 932 K CA 0.000 56.353 56.287 0.110 0.000 0.838 932 K CB 0.000 32.555 32.500 0.092 0.000 1.064 932 K HN 0.000 nan 8.250 nan 0.000 0.543