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 3pty_1_A DATA FIRST_RESID 735 DATA SEQUENCE SVGRSNLQAL AGKTcGLAED VLVELDPNAG MLAPVTAPLA DALGAGLSEA DATA SEQUENCE FTPNGIPADV XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX GTTAAPGING DATA SEQUENCE SRARLPYNLD PARTPVLGSW RAGVQVPAML RSGWYRLPTN EQRDRAPLLV DATA SEQUENCE VTAAGRFDSR EVRLQWATDE QAAAGHHGGS MEFADVGAAP AWRNLRAPLS DATA SEQUENCE AIPSTATQVR LVADDQDLAP QHWIALTPPR IPRVRTLQNV VGAADPVFLD DATA SEQUENCE WLVGLAFPcQ RPFGHQYGVD ETPKWRILPD RXXXXXXXXX XXXXXXXXXX DATA SEQUENCE ITELLMRATT VASYLKDDWF RDWGALQRLT PYY 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 735 S HA 0.000 nan 4.470 nan 0.000 0.327 735 S C 0.000 174.594 174.600 -0.011 0.000 1.055 735 S CA 0.000 58.196 58.200 -0.008 0.000 1.107 735 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 736 V N 3.259 123.167 119.914 -0.009 0.000 2.307 736 V HA 0.073 4.193 4.120 -0.001 0.000 0.245 736 V C 2.937 179.022 176.094 -0.015 0.000 1.045 736 V CA 2.495 64.787 62.300 -0.012 0.000 1.024 736 V CB -1.602 30.217 31.823 -0.007 0.000 0.651 736 V HN 0.712 nan 8.190 nan 0.000 0.449 737 G N -0.118 108.676 108.800 -0.010 0.000 2.476 737 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.218 737 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.218 737 G C 1.901 176.791 174.900 -0.017 0.000 1.164 737 G CA 1.290 46.383 45.100 -0.011 0.000 0.768 737 G HN 0.363 nan 8.290 nan 0.000 0.560 738 R N 0.845 121.336 120.500 -0.015 0.000 2.081 738 R HA -0.100 4.240 4.340 -0.001 0.000 0.235 738 R C 3.329 179.614 176.300 -0.025 0.000 1.131 738 R CA 2.222 58.311 56.100 -0.018 0.000 0.960 738 R CB -1.161 29.131 30.300 -0.014 0.000 0.856 738 R HN 0.683 nan 8.270 nan 0.000 0.436 739 S N 0.486 116.170 115.700 -0.026 0.000 2.368 739 S HA -0.109 4.360 4.470 -0.001 0.000 0.224 739 S C 1.926 176.501 174.600 -0.043 0.000 1.029 739 S CA 1.263 59.443 58.200 -0.033 0.000 0.988 739 S CB -0.647 62.534 63.200 -0.031 0.000 0.838 739 S HN 0.545 nan 8.310 nan 0.000 0.462 740 N N 1.988 120.662 118.700 -0.043 0.000 2.061 740 N HA -0.070 4.670 4.740 -0.001 0.000 0.193 740 N C 1.633 177.106 175.510 -0.062 0.000 1.030 740 N CA 1.431 54.448 53.050 -0.054 0.000 0.856 740 N CB -0.895 37.566 38.487 -0.044 0.000 1.023 740 N HN 0.395 nan 8.380 nan 0.000 0.424 741 L N 1.411 122.602 121.223 -0.052 0.000 2.093 741 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 741 L C 1.958 178.793 176.870 -0.059 0.000 1.085 741 L CA 1.580 56.386 54.840 -0.057 0.000 0.755 741 L CB -0.660 41.374 42.059 -0.042 0.000 0.904 741 L HN 0.085 nan 8.230 nan 0.000 0.435 742 Q N -0.115 119.655 119.800 -0.050 0.000 2.084 742 Q HA -0.093 4.247 4.340 -0.001 0.000 0.202 742 Q C 2.354 178.319 176.000 -0.059 0.000 0.978 742 Q CA 1.683 57.458 55.803 -0.048 0.000 0.844 742 Q CB -0.857 27.858 28.738 -0.039 0.000 0.898 742 Q HN 0.631 nan 8.270 nan 0.000 0.426 743 A N 1.357 124.138 122.820 -0.065 0.000 1.883 743 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 743 A C 2.176 179.703 177.584 -0.095 0.000 1.186 743 A CA 1.241 53.232 52.037 -0.077 0.000 0.624 743 A CB -0.890 18.060 19.000 -0.082 0.000 0.822 743 A HN 0.358 nan 8.150 nan 0.000 0.444 744 L N -0.753 120.407 121.223 -0.106 0.000 1.989 744 L HA -0.237 4.103 4.340 -0.001 0.000 0.211 744 L C 2.859 179.657 176.870 -0.121 0.000 1.071 744 L CA 1.842 56.602 54.840 -0.134 0.000 0.749 744 L CB -0.511 41.465 42.059 -0.139 0.000 0.890 744 L HN 0.443 nan 8.230 nan 0.000 0.431 745 A N -0.706 122.057 122.820 -0.094 0.000 2.066 745 A HA -0.058 4.262 4.320 -0.001 0.000 0.218 745 A C 2.138 179.680 177.584 -0.070 0.000 1.157 745 A CA 1.199 53.188 52.037 -0.080 0.000 0.670 745 A CB -0.865 18.098 19.000 -0.062 0.000 0.804 745 A HN 0.548 nan 8.150 nan 0.000 0.453 746 G N -0.435 108.323 108.800 -0.069 0.000 2.598 746 G HA2 0.028 3.987 3.960 -0.001 0.000 0.215 746 G HA3 0.028 3.987 3.960 -0.001 0.000 0.215 746 G C 0.677 175.537 174.900 -0.065 0.000 1.131 746 G CA 0.108 45.172 45.100 -0.060 0.000 0.785 746 G HN 0.513 nan 8.290 nan 0.000 0.539 747 K N 0.632 120.983 120.400 -0.082 0.000 2.201 747 K HA 0.365 4.685 4.320 -0.001 0.000 0.278 747 K C 1.183 177.736 176.600 -0.079 0.000 1.027 747 K CA -0.266 55.969 56.287 -0.086 0.000 0.909 747 K CB 1.530 33.963 32.500 -0.112 0.000 1.062 747 K HN -0.102 nan 8.250 nan 0.000 0.465 748 T N 0.626 115.142 114.554 -0.064 0.000 2.665 748 T HA -0.188 4.161 4.350 -0.001 0.000 0.268 748 T C 1.142 175.807 174.700 -0.059 0.000 1.035 748 T CA 1.215 63.283 62.100 -0.053 0.000 1.151 748 T CB -0.075 68.769 68.868 -0.041 0.000 0.862 748 T HN 0.640 nan 8.240 nan 0.000 0.438 749 c N 1.407 119.965 118.600 -0.070 0.000 2.548 749 c HA 0.645 5.214 4.570 -0.001 0.000 0.297 749 c C 1.867 175.883 174.090 -0.124 0.000 1.422 749 c CA -0.913 55.374 56.329 -0.071 0.000 1.785 749 c CB -1.661 40.821 42.510 -0.046 0.000 2.593 749 c HN 0.883 nan 8.230 nan 0.000 0.545 750 G N 1.683 110.392 108.800 -0.153 0.000 2.634 750 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.309 750 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.309 750 G C 0.712 175.428 174.900 -0.307 0.000 1.265 750 G CA 0.609 45.570 45.100 -0.232 0.000 0.998 750 G HN 0.423 nan 8.290 nan 0.000 0.551 751 L N 1.728 122.642 121.223 -0.515 0.000 2.362 751 L HA 0.430 4.770 4.340 -0.001 0.000 0.219 751 L C 3.141 179.752 176.870 -0.432 0.000 1.134 751 L CA 2.656 57.148 54.840 -0.580 0.000 0.807 751 L CB -0.866 40.642 42.059 -0.918 0.000 0.927 751 L HN 1.098 nan 8.230 nan 0.000 0.447 752 A N -0.955 121.694 122.820 -0.285 0.000 2.070 752 A HA -0.177 4.142 4.320 -0.001 0.000 0.220 752 A C 2.088 179.610 177.584 -0.104 0.000 1.159 752 A CA 1.586 53.601 52.037 -0.036 0.000 0.656 752 A CB -0.424 18.622 19.000 0.077 0.000 0.800 752 A HN 0.617 nan 8.150 nan 0.000 0.453 753 E N -0.784 119.332 120.200 -0.139 0.000 2.385 753 E HA -0.059 4.291 4.350 -0.001 0.000 0.194 753 E C 0.537 177.054 176.600 -0.139 0.000 1.013 753 E CA 0.747 57.077 56.400 -0.117 0.000 0.866 753 E CB 0.056 29.692 29.700 -0.106 0.000 0.832 753 E HN 0.537 nan 8.360 nan 0.000 0.500 754 D N -0.326 119.956 120.400 -0.198 0.000 2.388 754 D HA 0.022 4.662 4.640 -0.001 0.000 0.208 754 D C -0.064 176.076 176.300 -0.268 0.000 1.035 754 D CA 0.176 54.040 54.000 -0.226 0.000 0.875 754 D CB 0.750 41.396 40.800 -0.256 0.000 0.984 754 D HN -0.129 nan 8.370 nan 0.000 0.508 755 V N 2.410 122.129 119.914 -0.326 0.000 2.455 755 V HA 0.163 4.283 4.120 -0.001 0.000 0.273 755 V C 0.195 176.197 176.094 -0.153 0.000 1.045 755 V CA -0.252 61.809 62.300 -0.398 0.000 0.976 755 V CB 0.913 32.326 31.823 -0.685 0.000 0.993 755 V HN 0.061 nan 8.190 nan 0.000 0.475 756 L N 6.077 127.297 121.223 -0.004 0.000 2.282 756 L HA 0.570 4.909 4.340 -0.001 0.000 0.288 756 L C -0.443 176.542 176.870 0.192 0.000 1.033 756 L CA -0.590 54.327 54.840 0.129 0.000 0.807 756 L CB 1.726 43.944 42.059 0.265 0.000 1.209 756 L HN 0.341 nan 8.230 nan 0.000 0.423 757 V N 2.742 122.733 119.914 0.128 0.000 2.459 757 V HA 0.245 4.365 4.120 -0.001 0.000 0.295 757 V C 0.044 176.230 176.094 0.153 0.000 1.029 757 V CA -0.579 61.794 62.300 0.122 0.000 0.874 757 V CB 1.903 33.754 31.823 0.046 0.000 0.985 757 V HN 0.758 nan 8.190 nan 0.000 0.438 758 E N 4.021 124.324 120.200 0.171 0.000 2.267 758 E HA 0.332 4.682 4.350 -0.001 0.000 0.241 758 E C 0.454 177.132 176.600 0.131 0.000 0.950 758 E CA -0.293 56.209 56.400 0.169 0.000 0.776 758 E CB 0.749 30.601 29.700 0.253 0.000 1.207 758 E HN 0.715 nan 8.360 nan 0.000 0.436 759 L N 2.196 123.496 121.223 0.128 0.000 2.217 759 L HA -0.007 4.332 4.340 -0.001 0.000 0.211 759 L C 0.847 177.784 176.870 0.112 0.000 1.107 759 L CA 0.813 55.737 54.840 0.139 0.000 0.783 759 L CB 0.178 42.327 42.059 0.151 0.000 0.919 759 L HN 0.425 nan 8.230 nan 0.000 0.442 760 D N -0.589 119.867 120.400 0.093 0.000 2.412 760 D HA 0.148 4.788 4.640 -0.001 0.000 0.276 760 D C -1.653 174.688 176.300 0.068 0.000 1.196 760 D CA -2.059 51.985 54.000 0.074 0.000 0.905 760 D CB 1.039 41.875 40.800 0.061 0.000 1.081 760 D HN -0.096 nan 8.370 nan 0.000 0.502 761 P HA -0.114 nan 4.420 nan 0.000 0.219 761 P C 1.007 178.335 177.300 0.046 0.000 1.146 761 P CA 0.600 63.740 63.100 0.066 0.000 0.808 761 P CB 0.567 32.314 31.700 0.078 0.000 0.779 762 N N 0.181 118.906 118.700 0.041 0.000 2.309 762 N HA -0.059 4.680 4.740 -0.001 0.000 0.182 762 N C 1.788 177.318 175.510 0.033 0.000 1.018 762 N CA 1.122 54.191 53.050 0.033 0.000 0.876 762 N CB -0.357 38.147 38.487 0.028 0.000 0.972 762 N HN 0.115 nan 8.380 nan 0.000 0.434 763 A N 0.464 123.306 122.820 0.036 0.000 2.067 763 A HA 0.020 4.339 4.320 -0.001 0.000 0.219 763 A C 2.129 179.730 177.584 0.028 0.000 1.158 763 A CA 1.608 53.665 52.037 0.033 0.000 0.661 763 A CB -0.558 18.463 19.000 0.035 0.000 0.801 763 A HN 0.333 nan 8.150 nan 0.000 0.452 764 G N -1.778 107.038 108.800 0.026 0.000 2.986 764 G HA2 0.272 4.232 3.960 -0.001 0.000 0.213 764 G HA3 0.272 4.232 3.960 -0.001 0.000 0.213 764 G C 0.607 175.515 174.900 0.013 0.000 1.156 764 G CA -0.375 44.734 45.100 0.015 0.000 0.763 764 G HN 0.262 nan 8.290 nan 0.000 0.547 765 M N 1.441 121.052 119.600 0.019 0.000 2.248 765 M HA 0.128 4.607 4.480 -0.001 0.000 0.343 765 M C 0.394 176.716 176.300 0.037 0.000 1.243 765 M CA 0.227 55.535 55.300 0.013 0.000 1.025 765 M CB 0.423 33.040 32.600 0.028 0.000 1.759 765 M HN -0.053 nan 8.290 nan 0.000 0.452 766 L N 2.642 123.882 121.223 0.028 0.000 2.426 766 L HA 0.241 4.581 4.340 -0.001 0.000 0.271 766 L C 0.805 177.808 176.870 0.221 0.000 1.169 766 L CA -0.626 54.278 54.840 0.108 0.000 0.836 766 L CB 0.381 42.510 42.059 0.117 0.000 1.112 766 L HN 0.780 nan 8.230 nan 0.000 0.465 767 A N 5.002 127.937 122.820 0.192 0.000 2.440 767 A HA 0.469 4.788 4.320 -0.001 0.000 0.251 767 A C -2.251 175.470 177.584 0.229 0.000 1.089 767 A CA -1.193 50.955 52.037 0.184 0.000 0.779 767 A CB -0.271 18.792 19.000 0.106 0.000 1.022 767 A HN 0.424 nan 8.150 nan 0.000 0.492 768 P HA 0.149 nan 4.420 nan 0.000 0.269 768 P C 0.964 178.248 177.300 -0.028 0.000 1.209 768 P CA -0.347 62.683 63.100 -0.116 0.000 0.776 768 P CB 0.632 32.225 31.700 -0.178 0.000 0.876 769 V N 1.906 121.804 119.914 -0.027 0.000 2.270 769 V HA -0.177 3.943 4.120 -0.001 0.000 0.245 769 V C 1.971 178.069 176.094 0.006 0.000 1.043 769 V CA 2.936 65.251 62.300 0.025 0.000 1.014 769 V CB -1.345 30.516 31.823 0.064 0.000 0.645 769 V HN 0.755 nan 8.190 nan 0.000 0.447 770 T N -3.207 111.344 114.554 -0.006 0.000 3.028 770 T HA 0.446 4.796 4.350 -0.001 0.000 0.250 770 T C 0.795 175.483 174.700 -0.019 0.000 0.979 770 T CA 0.550 62.648 62.100 -0.004 0.000 1.004 770 T CB 0.076 68.952 68.868 0.013 0.000 1.120 770 T HN 0.424 nan 8.240 nan 0.000 0.482 771 A N 3.212 126.003 122.820 -0.048 0.000 2.340 771 A HA 0.691 5.010 4.320 -0.001 0.000 0.268 771 A C -2.538 175.024 177.584 -0.037 0.000 1.100 771 A CA -1.522 50.486 52.037 -0.048 0.000 0.803 771 A CB -0.209 18.746 19.000 -0.075 0.000 1.043 771 A HN 0.271 nan 8.150 nan 0.000 0.488 772 P HA 0.035 nan 4.420 nan 0.000 0.268 772 P C 1.166 178.472 177.300 0.010 0.000 1.208 772 P CA -0.365 62.736 63.100 0.002 0.000 0.777 772 P CB 0.461 32.166 31.700 0.007 0.000 0.875 773 L N 2.268 123.511 121.223 0.033 0.000 2.043 773 L HA -0.297 4.043 4.340 -0.001 0.000 0.212 773 L C 2.013 178.922 176.870 0.066 0.000 1.075 773 L CA 2.319 57.199 54.840 0.066 0.000 0.752 773 L CB -0.793 41.308 42.059 0.070 0.000 0.891 773 L HN 0.425 nan 8.230 nan 0.000 0.432 774 A N -0.780 122.067 122.820 0.045 0.000 1.972 774 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 774 A C 1.706 179.314 177.584 0.040 0.000 1.169 774 A CA 2.016 54.079 52.037 0.043 0.000 0.635 774 A CB -0.520 18.500 19.000 0.032 0.000 0.810 774 A HN 0.575 nan 8.150 nan 0.000 0.446 775 D N -0.709 119.705 120.400 0.024 0.000 2.301 775 D HA 0.231 4.870 4.640 -0.001 0.000 0.206 775 D C 2.060 178.357 176.300 -0.004 0.000 0.979 775 D CA 0.968 54.973 54.000 0.009 0.000 0.874 775 D CB -0.205 40.592 40.800 -0.005 0.000 0.968 775 D HN 0.372 nan 8.370 nan 0.000 0.510 776 A N 0.640 123.454 122.820 -0.011 0.000 1.972 776 A HA -0.103 4.217 4.320 -0.001 0.000 0.219 776 A C 1.986 179.566 177.584 -0.006 0.000 1.169 776 A CA 0.778 52.757 52.037 -0.096 0.000 0.635 776 A CB -0.563 18.282 19.000 -0.258 0.000 0.810 776 A HN 0.240 nan 8.150 nan 0.000 0.446 777 L N -0.594 120.698 121.223 0.116 0.000 2.131 777 L HA 0.037 4.377 4.340 -0.001 0.000 0.210 777 L C 1.814 178.700 176.870 0.027 0.000 1.092 777 L CA 2.024 56.948 54.840 0.140 0.000 0.759 777 L CB -0.352 41.784 42.059 0.128 0.000 0.903 777 L HN 0.287 nan 8.230 nan 0.000 0.435 778 G N -2.619 106.182 108.800 0.001 0.000 3.863 778 G HA2 0.348 4.307 3.960 -0.001 0.000 0.290 778 G HA3 0.348 4.307 3.960 -0.001 0.000 0.290 778 G C 1.145 176.016 174.900 -0.049 0.000 1.018 778 G CA 0.331 45.410 45.100 -0.035 0.000 0.824 778 G HN 0.423 nan 8.290 nan 0.000 0.507 779 A N 0.223 123.004 122.820 -0.064 0.000 2.066 779 A HA 0.301 4.620 4.320 -0.001 0.000 0.218 779 A C 2.313 179.850 177.584 -0.078 0.000 1.157 779 A CA 1.886 53.883 52.037 -0.066 0.000 0.670 779 A CB -0.208 18.744 19.000 -0.079 0.000 0.804 779 A HN 0.436 nan 8.150 nan 0.000 0.453 780 G N -1.067 107.663 108.800 -0.116 0.000 2.473 780 G HA2 0.357 4.317 3.960 -0.001 0.000 0.212 780 G HA3 0.357 4.317 3.960 -0.001 0.000 0.212 780 G C 0.231 175.079 174.900 -0.087 0.000 1.211 780 G CA 1.097 46.124 45.100 -0.122 0.000 0.813 780 G HN 0.763 nan 8.290 nan 0.000 0.541 781 L N -0.558 120.606 121.223 -0.099 0.000 2.549 781 L HA 0.671 5.010 4.340 -0.001 0.000 0.259 781 L C -1.313 175.511 176.870 -0.077 0.000 0.934 781 L CA -0.496 54.301 54.840 -0.070 0.000 0.865 781 L CB 2.510 44.528 42.059 -0.067 0.000 1.352 781 L HN 0.073 nan 8.230 nan 0.000 0.410 782 S N 3.512 119.196 115.700 -0.026 0.000 2.707 782 S HA 0.530 5.000 4.470 -0.001 0.000 0.303 782 S C -1.289 173.356 174.600 0.075 0.000 1.132 782 S CA -0.444 57.767 58.200 0.017 0.000 1.046 782 S CB 0.897 64.124 63.200 0.046 0.000 1.004 782 S HN 0.784 nan 8.310 nan 0.000 0.483 783 E N 4.045 124.325 120.200 0.133 0.000 2.145 783 E HA 0.559 4.908 4.350 -0.001 0.000 0.262 783 E C 0.358 177.075 176.600 0.194 0.000 0.883 783 E CA -0.064 56.414 56.400 0.130 0.000 0.748 783 E CB 1.094 30.850 29.700 0.094 0.000 1.140 783 E HN 1.218 nan 8.360 nan 0.000 0.417 784 A N 3.758 126.646 122.820 0.113 0.000 2.826 784 A HA -0.233 4.087 4.320 -0.001 0.000 0.274 784 A C -0.761 176.835 177.584 0.020 0.000 1.443 784 A CA 1.082 53.146 52.037 0.044 0.000 0.833 784 A CB -2.223 16.769 19.000 -0.014 0.000 1.023 784 A HN 0.516 nan 8.150 nan 0.000 0.600 785 F N 0.652 120.611 119.950 0.015 0.000 2.411 785 F HA 0.582 5.109 4.527 -0.000 0.000 0.352 785 F C 0.889 176.708 175.800 0.030 0.000 1.123 785 F CA 0.787 58.806 58.000 0.030 0.000 1.044 785 F CB 1.948 40.964 39.000 0.027 0.000 1.135 785 F HN 0.401 nan 8.300 nan 0.000 0.461 786 T N 1.102 115.747 114.554 0.152 0.000 2.906 786 T HA 0.418 4.768 4.350 -0.001 0.000 0.295 786 T C -2.481 172.290 174.700 0.117 0.000 1.075 786 T CA -2.291 59.876 62.100 0.111 0.000 1.005 786 T CB 2.219 71.120 68.868 0.054 0.000 1.136 786 T HN 0.096 nan 8.240 nan 0.000 0.498 787 P HA 0.023 nan 4.420 nan 0.000 0.220 787 P C 0.762 178.119 177.300 0.096 0.000 1.148 787 P CA 0.841 64.002 63.100 0.102 0.000 0.803 787 P CB 0.077 31.823 31.700 0.076 0.000 0.782 788 N N -1.255 117.491 118.700 0.077 0.000 2.273 788 N HA 0.089 4.828 4.740 -0.001 0.000 0.231 788 N C 0.843 176.404 175.510 0.086 0.000 1.134 788 N CA 0.140 53.232 53.050 0.070 0.000 0.856 788 N CB 0.320 38.841 38.487 0.057 0.000 1.068 788 N HN 0.043 nan 8.380 nan 0.000 0.510 789 G N 1.128 109.975 108.800 0.080 0.000 3.316 789 G HA2 0.378 4.337 3.960 -0.001 0.000 0.255 789 G HA3 0.378 4.337 3.960 -0.001 0.000 0.255 789 G C -0.040 174.878 174.900 0.030 0.000 0.880 789 G CA 0.079 45.229 45.100 0.083 0.000 1.956 789 G HN 0.162 nan 8.290 nan 0.000 0.634 790 I N 0.124 120.657 120.570 -0.061 0.000 2.680 790 I HA 0.249 4.419 4.170 -0.001 0.000 0.291 790 I C -2.543 173.054 176.117 -0.867 0.000 1.244 790 I CA -2.273 58.717 61.300 -0.517 0.000 1.042 790 I CB 3.239 41.099 38.000 -0.234 0.000 1.277 790 I HN -0.020 nan 8.210 nan 0.000 0.423 791 P HA 0.097 nan 4.420 nan 0.000 0.269 791 P C 0.471 177.335 177.300 -0.727 0.000 1.215 791 P CA -0.118 62.007 63.100 -1.625 0.000 0.780 791 P CB 0.864 31.683 31.700 -1.468 0.000 0.898 792 A N 1.329 123.844 122.820 -0.509 0.000 1.972 792 A HA 0.020 4.339 4.320 -0.001 0.000 0.219 792 A C 1.237 178.702 177.584 -0.197 0.000 1.169 792 A CA 1.951 53.836 52.037 -0.253 0.000 0.635 792 A CB -1.573 17.326 19.000 -0.167 0.000 0.810 792 A HN 0.647 nan 8.150 nan 0.000 0.446 793 D N 0.179 120.437 120.400 -0.237 0.000 2.472 793 D HA 0.521 5.161 4.640 -0.001 0.000 0.234 793 D C -0.052 176.156 176.300 -0.153 0.000 1.088 793 D CA 0.101 54.011 54.000 -0.151 0.000 0.882 793 D CB 0.500 41.231 40.800 -0.115 0.000 1.037 793 D HN 0.656 nan 8.370 nan 0.000 0.520 826 T N 0.870 115.413 114.554 -0.018 0.000 2.909 826 T HA 0.662 5.011 4.350 -0.001 0.000 0.299 826 T C -0.227 174.464 174.700 -0.016 0.000 1.073 826 T CA 0.219 62.310 62.100 -0.016 0.000 0.999 826 T CB 1.694 70.549 68.868 -0.022 0.000 1.098 826 T HN 0.950 nan 8.240 nan 0.000 0.477 827 T N -0.446 114.100 114.554 -0.013 0.000 2.943 827 T HA 0.729 5.079 4.350 -0.001 0.000 0.284 827 T C 1.502 176.195 174.700 -0.011 0.000 1.015 827 T CA -0.357 61.734 62.100 -0.015 0.000 1.042 827 T CB 1.515 70.372 68.868 -0.017 0.000 1.055 827 T HN 0.538 nan 8.240 nan 0.000 0.500 828 A N 1.452 124.265 122.820 -0.011 0.000 1.841 828 A HA 0.486 4.805 4.320 -0.001 0.000 0.214 828 A C 1.573 179.154 177.584 -0.005 0.000 1.195 828 A CA 0.964 52.996 52.037 -0.008 0.000 0.611 828 A CB -1.169 17.826 19.000 -0.009 0.000 0.835 828 A HN 1.329 nan 8.150 nan 0.000 0.443 829 A N 0.209 123.026 122.820 -0.005 0.000 2.310 829 A HA 0.619 4.939 4.320 -0.001 0.000 0.299 829 A C -2.581 175.002 177.584 -0.000 0.000 1.147 829 A CA -1.568 50.468 52.037 -0.002 0.000 0.818 829 A CB -0.023 18.975 19.000 -0.003 0.000 1.096 829 A HN 0.278 nan 8.150 nan 0.000 0.495 830 P HA 0.381 nan 4.420 nan 0.000 0.276 830 P C 0.558 177.863 177.300 0.008 0.000 1.244 830 P CA -0.033 63.072 63.100 0.009 0.000 0.801 830 P CB 0.826 32.533 31.700 0.013 0.000 1.006 831 G N 0.388 109.195 108.800 0.011 0.000 2.535 831 G HA2 0.109 4.068 3.960 -0.001 0.000 0.282 831 G HA3 0.109 4.068 3.960 -0.001 0.000 0.282 831 G C 0.946 175.856 174.900 0.017 0.000 1.350 831 G CA -0.696 44.410 45.100 0.010 0.000 1.039 831 G HN 0.574 nan 8.290 nan 0.000 0.509 832 I N 0.088 120.670 120.570 0.019 0.000 2.264 832 I HA -0.190 3.980 4.170 -0.001 0.000 0.248 832 I C 1.859 177.993 176.117 0.029 0.000 1.111 832 I CA 1.802 63.117 61.300 0.024 0.000 1.382 832 I CB 0.085 38.101 38.000 0.027 0.000 1.060 832 I HN 0.566 nan 8.210 nan 0.000 0.418 833 N N 0.257 118.979 118.700 0.036 0.000 2.251 833 N HA 0.138 4.877 4.740 -0.001 0.000 0.217 833 N C 0.947 176.481 175.510 0.040 0.000 1.124 833 N CA 0.689 53.764 53.050 0.041 0.000 0.843 833 N CB 0.718 39.236 38.487 0.051 0.000 1.024 833 N HN 0.424 nan 8.380 nan 0.000 0.501 834 G N -0.745 108.075 108.800 0.034 0.000 2.163 834 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.213 834 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.213 834 G C -0.241 174.680 174.900 0.035 0.000 0.991 834 G CA 0.135 45.254 45.100 0.031 0.000 0.653 834 G HN 0.570 nan 8.290 nan 0.000 0.518 835 S N -0.353 115.372 115.700 0.042 0.000 2.523 835 S HA 0.569 5.039 4.470 -0.001 0.000 0.275 835 S C 1.381 176.001 174.600 0.034 0.000 1.281 835 S CA -0.183 58.046 58.200 0.049 0.000 1.050 835 S CB 0.679 63.922 63.200 0.071 0.000 0.937 835 S HN 0.396 nan 8.310 nan 0.000 0.492 836 R N 2.613 123.131 120.500 0.030 0.000 2.427 836 R HA 0.283 4.623 4.340 -0.001 0.000 0.262 836 R C 0.521 176.833 176.300 0.020 0.000 0.943 836 R CA -0.107 56.003 56.100 0.017 0.000 1.081 836 R CB 0.215 30.521 30.300 0.010 0.000 1.166 836 R HN 0.626 nan 8.270 nan 0.000 0.534 837 A N 1.949 124.797 122.820 0.046 0.000 2.520 837 A HA 0.048 4.368 4.320 -0.001 0.000 0.245 837 A C 0.049 177.659 177.584 0.043 0.000 1.072 837 A CA -0.064 52.022 52.037 0.080 0.000 0.761 837 A CB 0.048 19.161 19.000 0.188 0.000 1.004 837 A HN 0.300 nan 8.150 nan 0.000 0.499 838 R N 2.736 123.255 120.500 0.032 0.000 2.401 838 R HA 0.358 4.697 4.340 -0.001 0.000 0.299 838 R C -0.754 175.469 176.300 -0.129 0.000 1.064 838 R CA -0.119 55.960 56.100 -0.035 0.000 1.000 838 R CB 0.070 30.353 30.300 -0.028 0.000 0.973 838 R HN 0.726 nan 8.270 nan 0.000 0.438 839 L N 7.000 128.079 121.223 -0.241 0.000 2.357 839 L HA 0.492 4.832 4.340 -0.001 0.000 0.273 839 L C -1.615 174.957 176.870 -0.497 0.000 1.080 839 L CA -2.081 52.460 54.840 -0.497 0.000 0.803 839 L CB 1.294 43.132 42.059 -0.369 0.000 1.174 839 L HN 0.618 nan 8.230 nan 0.000 0.443 840 P HA 0.182 nan 4.420 nan 0.000 0.284 840 P C -0.592 176.456 177.300 -0.421 0.000 1.292 840 P CA -0.321 62.370 63.100 -0.681 0.000 0.800 840 P CB 0.496 31.541 31.700 -1.092 0.000 1.188 841 Y N -2.515 117.728 120.300 -0.095 0.000 4.409 841 Y HA -0.283 4.267 4.550 -0.001 0.000 0.228 841 Y C 0.875 176.754 175.900 -0.036 0.000 1.108 841 Y CA 0.426 58.500 58.100 -0.044 0.000 1.955 841 Y CB -2.766 35.675 38.460 -0.032 0.000 1.615 841 Y HN 0.401 nan 8.280 nan 0.000 0.665 842 N N -1.024 117.697 118.700 0.035 0.000 2.741 842 N HA -0.214 4.526 4.740 -0.001 0.000 0.250 842 N C -0.288 175.228 175.510 0.009 0.000 1.115 842 N CA 1.342 54.400 53.050 0.014 0.000 0.724 842 N CB -1.120 37.393 38.487 0.043 0.000 1.090 842 N HN 0.527 nan 8.380 nan 0.000 0.558 843 L N 0.866 122.082 121.223 -0.012 0.000 2.540 843 L HA -0.020 4.320 4.340 -0.001 0.000 0.276 843 L C 0.999 177.842 176.870 -0.045 0.000 1.212 843 L CA 0.389 55.211 54.840 -0.030 0.000 0.893 843 L CB 0.219 42.228 42.059 -0.083 0.000 1.138 843 L HN 0.035 nan 8.230 nan 0.000 0.491 844 D N 5.445 125.832 120.400 -0.022 0.000 2.339 844 D HA 0.165 4.805 4.640 -0.001 0.000 0.241 844 D C -1.679 174.608 176.300 -0.022 0.000 1.183 844 D CA -2.180 51.809 54.000 -0.019 0.000 0.859 844 D CB 1.516 42.315 40.800 -0.002 0.000 1.067 844 D HN 0.151 nan 8.370 nan 0.000 0.484 845 P HA -0.110 nan 4.420 nan 0.000 0.218 845 P C 0.860 178.157 177.300 -0.005 0.000 1.148 845 P CA 1.095 64.181 63.100 -0.025 0.000 0.822 845 P CB 0.169 31.853 31.700 -0.026 0.000 0.784 846 A N -0.714 122.105 122.820 -0.002 0.000 2.168 846 A HA -0.065 4.255 4.320 -0.001 0.000 0.215 846 A C 1.926 179.519 177.584 0.014 0.000 1.152 846 A CA 1.048 53.089 52.037 0.007 0.000 0.716 846 A CB -0.671 18.332 19.000 0.006 0.000 0.794 846 A HN 0.126 nan 8.150 nan 0.000 0.465 847 R N -1.118 119.390 120.500 0.013 0.000 2.572 847 R HA 0.136 4.476 4.340 -0.001 0.000 0.370 847 R C -0.867 175.449 176.300 0.027 0.000 1.005 847 R CA 0.209 56.323 56.100 0.024 0.000 1.146 847 R CB 0.830 31.144 30.300 0.024 0.000 1.390 847 R HN 0.257 nan 8.270 nan 0.000 0.553 848 T N 2.812 117.377 114.554 0.017 0.000 3.009 848 T HA 0.268 4.617 4.350 -0.001 0.000 0.346 848 T C -2.712 172.003 174.700 0.026 0.000 1.092 848 T CA -1.499 60.609 62.100 0.015 0.000 1.080 848 T CB 2.084 70.941 68.868 -0.018 0.000 1.037 848 T HN -0.100 nan 8.240 nan 0.000 0.487 849 P HA 0.405 nan 4.420 nan 0.000 0.272 849 P C -0.767 176.581 177.300 0.081 0.000 1.223 849 P CA -0.393 62.746 63.100 0.066 0.000 0.784 849 P CB 0.755 32.503 31.700 0.081 0.000 0.923 850 V N 2.518 122.495 119.914 0.106 0.000 2.841 850 V HA 0.488 4.607 4.120 -0.001 0.000 0.310 850 V C -0.120 176.082 176.094 0.180 0.000 1.090 850 V CA -0.606 61.793 62.300 0.164 0.000 0.930 850 V CB 1.961 33.903 31.823 0.199 0.000 1.014 850 V HN 0.351 nan 8.190 nan 0.000 0.425 851 L N 2.972 124.332 121.223 0.229 0.000 2.436 851 L HA 0.923 5.262 4.340 -0.001 0.000 0.268 851 L C 0.164 177.277 176.870 0.405 0.000 0.974 851 L CA -0.300 54.710 54.840 0.284 0.000 0.826 851 L CB 2.362 44.579 42.059 0.263 0.000 1.291 851 L HN 0.844 nan 8.230 nan 0.000 0.406 852 G N -0.312 108.667 108.800 0.298 0.000 2.619 852 G HA2 0.456 4.416 3.960 -0.001 0.000 0.296 852 G HA3 0.456 4.416 3.960 -0.001 0.000 0.296 852 G C -0.006 174.739 174.900 -0.258 0.000 1.334 852 G CA -0.176 45.005 45.100 0.134 0.000 0.934 852 G HN 0.560 nan 8.290 nan 0.000 0.476 853 S N -0.804 114.591 115.700 -0.509 0.000 2.554 853 S HA 0.119 4.589 4.470 -0.001 0.000 0.226 853 S C 0.192 174.677 174.600 -0.190 0.000 0.980 853 S CA -0.571 57.254 58.200 -0.625 0.000 0.939 853 S CB -0.149 62.472 63.200 -0.964 0.000 0.832 853 S HN 0.589 nan 8.310 nan 0.000 0.486 854 W N 3.967 125.083 121.300 -0.306 0.000 2.170 854 W HA 0.511 5.171 4.660 -0.001 0.000 0.336 854 W C 0.197 176.519 176.519 -0.328 0.000 1.283 854 W CA -0.407 56.666 57.345 -0.454 0.000 1.224 854 W CB 0.555 29.347 29.460 -1.114 0.000 1.132 854 W HN 0.367 nan 8.180 nan 0.000 0.571 855 R N 4.287 123.895 120.500 -1.486 0.000 2.692 855 R HA 0.796 5.136 4.340 -0.001 0.000 0.269 855 R C -1.486 173.782 176.300 -1.720 0.000 1.030 855 R CA -1.025 54.160 56.100 -1.525 0.000 0.882 855 R CB 0.648 30.554 30.300 -0.656 0.000 1.250 855 R HN 0.564 nan 8.270 nan 0.000 0.465 856 A N 0.975 123.044 122.820 -1.251 0.000 2.257 856 A HA 0.781 5.101 4.320 -0.001 0.000 0.289 856 A C 0.981 178.345 177.584 -0.367 0.000 1.095 856 A CA 0.372 52.041 52.037 -0.613 0.000 0.836 856 A CB 0.014 18.850 19.000 -0.273 0.000 1.111 856 A HN 1.531 nan 8.150 nan 0.000 0.497 857 G N -1.237 107.433 108.800 -0.217 0.000 2.527 857 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.268 857 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.268 857 G C 0.111 174.920 174.900 -0.150 0.000 1.175 857 G CA -0.084 44.926 45.100 -0.150 0.000 0.962 857 G HN 1.707 nan 8.290 nan 0.000 0.560 858 V N 3.129 122.966 119.914 -0.128 0.000 2.485 858 V HA 0.287 4.407 4.120 -0.001 0.000 0.287 858 V C 0.609 176.626 176.094 -0.129 0.000 1.022 858 V CA 0.237 62.474 62.300 -0.106 0.000 1.067 858 V CB 1.258 33.032 31.823 -0.081 0.000 0.967 858 V HN 0.569 nan 8.190 nan 0.000 0.479 859 Q N 3.815 123.550 119.800 -0.109 0.000 2.288 859 Q HA 0.537 4.877 4.340 -0.001 0.000 0.254 859 Q C -0.185 175.768 176.000 -0.077 0.000 0.932 859 Q CA -0.187 55.551 55.803 -0.108 0.000 0.902 859 Q CB 1.861 30.553 28.738 -0.076 0.000 1.203 859 Q HN 0.758 nan 8.270 nan 0.000 0.415 860 V N -0.805 119.063 119.914 -0.077 0.000 3.040 860 V HA 0.717 4.836 4.120 -0.001 0.000 0.312 860 V C -2.659 173.418 176.094 -0.028 0.000 1.115 860 V CA -2.772 59.499 62.300 -0.049 0.000 0.998 860 V CB 1.594 33.386 31.823 -0.051 0.000 1.042 860 V HN 0.506 nan 8.190 nan 0.000 0.433 861 P HA 0.575 nan 4.420 nan 0.000 0.269 861 P C -0.660 176.664 177.300 0.039 0.000 1.209 861 P CA 0.274 63.386 63.100 0.019 0.000 0.776 861 P CB 0.826 32.538 31.700 0.020 0.000 0.876 862 A N 2.814 125.685 122.820 0.085 0.000 2.515 862 A HA 0.861 5.180 4.320 -0.001 0.000 0.298 862 A C -1.025 176.762 177.584 0.339 0.000 1.059 862 A CA -0.571 51.568 52.037 0.171 0.000 0.698 862 A CB 1.185 20.184 19.000 -0.002 0.000 1.289 862 A HN 0.457 nan 8.150 nan 0.000 0.404 863 M N 1.333 121.173 119.600 0.400 0.000 2.520 863 M HA 0.595 5.075 4.480 -0.001 0.000 0.283 863 M C -1.735 174.497 176.300 -0.113 0.000 1.237 863 M CA -0.602 54.802 55.300 0.173 0.000 0.885 863 M CB 2.436 35.069 32.600 0.056 0.000 1.727 863 M HN 0.613 nan 8.290 nan 0.000 0.468 864 L N 1.797 122.757 121.223 -0.439 0.000 2.455 864 L HA 0.716 5.056 4.340 -0.001 0.000 0.264 864 L C -1.425 175.233 176.870 -0.354 0.000 0.968 864 L CA -0.145 54.342 54.840 -0.589 0.000 0.827 864 L CB 2.244 43.577 42.059 -1.210 0.000 1.317 864 L HN 0.805 nan 8.230 nan 0.000 0.407 865 R N 2.754 123.094 120.500 -0.268 0.000 2.502 865 R HA 0.636 4.975 4.340 -0.001 0.000 0.298 865 R C -0.809 175.355 176.300 -0.227 0.000 1.018 865 R CA -0.151 55.802 56.100 -0.244 0.000 0.899 865 R CB 1.428 31.599 30.300 -0.216 0.000 1.181 865 R HN 0.881 nan 8.270 nan 0.000 0.444 866 S N 2.439 118.011 115.700 -0.213 0.000 2.624 866 S HA 0.463 4.932 4.470 -0.001 0.000 0.263 866 S C 0.701 175.146 174.600 -0.259 0.000 1.287 866 S CA -0.280 57.836 58.200 -0.141 0.000 0.990 866 S CB 1.239 64.465 63.200 0.044 0.000 0.950 866 S HN 0.700 nan 8.310 nan 0.000 0.561 867 G N -0.649 108.012 108.800 -0.233 0.000 2.653 867 G HA2 0.354 4.313 3.960 -0.001 0.000 0.265 867 G HA3 0.354 4.313 3.960 -0.001 0.000 0.265 867 G C -0.885 173.783 174.900 -0.387 0.000 1.237 867 G CA -1.106 43.805 45.100 -0.316 0.000 0.946 867 G HN 0.752 nan 8.290 nan 0.000 0.522 868 W N -0.969 120.229 121.300 -0.170 0.000 2.272 868 W HA 0.507 5.166 4.660 -0.000 0.000 0.318 868 W C -0.608 175.764 176.519 -0.246 0.000 1.255 868 W CA -0.228 57.059 57.345 -0.095 0.000 1.200 868 W CB 0.666 30.108 29.460 -0.031 0.000 1.170 868 W HN 0.289 nan 8.180 nan 0.000 0.549 869 Y N 1.344 121.831 120.300 0.311 0.000 2.446 869 Y HA 0.418 4.968 4.550 -0.001 0.000 0.338 869 Y C 0.267 176.279 175.900 0.187 0.000 1.055 869 Y CA -1.440 56.776 58.100 0.194 0.000 1.101 869 Y CB 1.412 39.955 38.460 0.139 0.000 1.221 869 Y HN 0.208 nan 8.280 nan 0.000 0.460 870 R N 2.283 122.945 120.500 0.269 0.000 2.265 870 R HA 0.428 4.767 4.340 -0.001 0.000 0.314 870 R C -1.422 174.968 176.300 0.149 0.000 1.053 870 R CA -0.130 56.069 56.100 0.167 0.000 0.931 870 R CB 0.076 30.441 30.300 0.107 0.000 1.024 870 R HN 0.738 nan 8.270 nan 0.000 0.457 871 L N 6.881 128.174 121.223 0.116 0.000 2.417 871 L HA 0.380 4.719 4.340 -0.001 0.000 0.268 871 L C -1.641 175.256 176.870 0.045 0.000 1.158 871 L CA -1.991 52.895 54.840 0.077 0.000 0.819 871 L CB 0.833 42.927 42.059 0.058 0.000 1.112 871 L HN 0.596 nan 8.230 nan 0.000 0.458 872 P HA 0.089 nan 4.420 nan 0.000 0.271 872 P C 0.197 177.498 177.300 0.002 0.000 1.218 872 P CA -0.247 62.862 63.100 0.015 0.000 0.780 872 P CB 0.780 32.482 31.700 0.004 0.000 0.901 873 T N -3.235 111.319 114.554 0.001 0.000 2.987 873 T HA 0.125 4.474 4.350 -0.001 0.000 0.248 873 T C 0.932 175.628 174.700 -0.008 0.000 0.997 873 T CA 0.173 62.269 62.100 -0.007 0.000 1.013 873 T CB -1.206 67.658 68.868 -0.005 0.000 1.077 873 T HN 0.439 nan 8.240 nan 0.000 0.483 874 N N 1.763 120.461 118.700 -0.003 0.000 2.431 874 N HA 0.507 5.246 4.740 -0.001 0.000 0.265 874 N C 0.076 175.582 175.510 -0.007 0.000 1.184 874 N CA 0.220 53.268 53.050 -0.003 0.000 0.943 874 N CB -0.386 38.102 38.487 0.001 0.000 1.080 874 N HN 0.926 nan 8.380 nan 0.000 0.477 875 E N 0.711 120.905 120.200 -0.010 0.000 2.373 875 E HA 0.380 4.730 4.350 -0.001 0.000 0.267 875 E C -0.170 176.423 176.600 -0.011 0.000 1.032 875 E CA -0.081 56.311 56.400 -0.014 0.000 0.889 875 E CB 0.301 29.992 29.700 -0.015 0.000 0.984 875 E HN 0.800 nan 8.360 nan 0.000 0.425 876 Q N -0.081 119.711 119.800 -0.014 0.000 2.305 876 Q HA 0.528 4.868 4.340 -0.001 0.000 0.271 876 Q C 1.370 177.362 176.000 -0.013 0.000 1.046 876 Q CA -0.120 55.677 55.803 -0.010 0.000 0.798 876 Q CB 1.895 30.628 28.738 -0.008 0.000 1.286 876 Q HN 0.689 nan 8.270 nan 0.000 0.435 877 R N 1.801 122.297 120.500 -0.007 0.000 2.115 877 R HA -0.121 4.218 4.340 -0.001 0.000 0.230 877 R C 0.893 177.190 176.300 -0.004 0.000 1.111 877 R CA 2.165 58.262 56.100 -0.005 0.000 0.976 877 R CB -0.722 29.578 30.300 -0.000 0.000 0.870 877 R HN 0.757 nan 8.270 nan 0.000 0.445 878 D N -0.379 120.020 120.400 -0.002 0.000 2.370 878 D HA 0.036 4.675 4.640 -0.001 0.000 0.230 878 D C -0.125 176.171 176.300 -0.007 0.000 1.143 878 D CA -0.274 53.729 54.000 0.005 0.000 0.834 878 D CB -0.298 40.510 40.800 0.013 0.000 0.944 878 D HN 0.424 nan 8.370 nan 0.000 0.504 879 R N 0.334 120.817 120.500 -0.029 0.000 2.349 879 R HA 0.618 4.957 4.340 -0.001 0.000 0.299 879 R C 0.035 176.270 176.300 -0.110 0.000 1.027 879 R CA -0.684 55.377 56.100 -0.064 0.000 0.958 879 R CB 1.550 31.807 30.300 -0.071 0.000 1.047 879 R HN 0.090 nan 8.270 nan 0.000 0.468 880 A N 4.098 126.807 122.820 -0.185 0.000 2.407 880 A HA 0.254 4.573 4.320 -0.001 0.000 0.248 880 A C -1.827 175.497 177.584 -0.433 0.000 1.082 880 A CA -1.233 50.585 52.037 -0.365 0.000 0.785 880 A CB -0.010 18.668 19.000 -0.538 0.000 1.020 880 A HN 0.544 nan 8.150 nan 0.000 0.489 881 P HA 0.297 nan 4.420 nan 0.000 0.226 881 P C -1.012 175.985 177.300 -0.504 0.000 1.758 881 P CA 0.463 63.291 63.100 -0.452 0.000 0.896 881 P CB -0.462 30.999 31.700 -0.398 0.000 1.784 882 L N 0.217 121.167 121.223 -0.455 0.000 2.409 882 L HA 0.479 4.818 4.340 -0.001 0.000 0.262 882 L C -0.359 176.404 176.870 -0.177 0.000 0.992 882 L CA -1.249 53.390 54.840 -0.336 0.000 0.817 882 L CB 2.756 44.555 42.059 -0.433 0.000 1.350 882 L HN -0.074 nan 8.230 nan 0.000 0.411 883 L N 3.393 124.581 121.223 -0.057 0.000 2.264 883 L HA 0.617 4.957 4.340 -0.001 0.000 0.289 883 L C -0.869 176.098 176.870 0.163 0.000 1.044 883 L CA -0.247 54.615 54.840 0.037 0.000 0.807 883 L CB 1.584 43.681 42.059 0.064 0.000 1.192 883 L HN 0.321 nan 8.230 nan 0.000 0.425 884 V N 5.674 125.663 119.914 0.124 0.000 2.680 884 V HA 0.568 4.687 4.120 -0.001 0.000 0.309 884 V C -0.352 175.801 176.094 0.098 0.000 1.052 884 V CA -0.660 61.732 62.300 0.153 0.000 0.908 884 V CB 2.465 34.346 31.823 0.095 0.000 1.001 884 V HN 0.533 nan 8.190 nan 0.000 0.431 885 V N 2.790 122.708 119.914 0.007 0.000 2.525 885 V HA 0.351 4.470 4.120 -0.001 0.000 0.299 885 V C 0.107 176.197 176.094 -0.005 0.000 1.034 885 V CA -0.488 61.756 62.300 -0.092 0.000 0.863 885 V CB 2.278 33.887 31.823 -0.356 0.000 0.999 885 V HN 0.937 nan 8.190 nan 0.000 0.423 886 T N 5.001 119.614 114.554 0.098 0.000 2.834 886 T HA 0.617 4.967 4.350 -0.001 0.000 0.298 886 T C 0.180 175.101 174.700 0.369 0.000 0.966 886 T CA 0.244 62.496 62.100 0.254 0.000 1.141 886 T CB 0.863 69.883 68.868 0.253 0.000 0.905 886 T HN 0.993 nan 8.240 nan 0.000 0.535 887 A N 2.385 125.471 122.820 0.443 0.000 2.556 887 A HA 0.951 5.271 4.320 -0.001 0.000 0.294 887 A C -0.799 176.892 177.584 0.179 0.000 1.091 887 A CA -0.804 51.436 52.037 0.338 0.000 0.704 887 A CB 1.619 20.714 19.000 0.158 0.000 1.300 887 A HN 1.027 nan 8.150 nan 0.000 0.406 888 A N -0.472 122.228 122.820 -0.200 0.000 2.485 888 A HA 1.053 5.372 4.320 -0.001 0.000 0.292 888 A C 0.338 177.666 177.584 -0.428 0.000 1.147 888 A CA 0.041 51.789 52.037 -0.482 0.000 0.750 888 A CB 1.124 19.423 19.000 -1.169 0.000 1.331 888 A HN 2.920 nan 8.150 nan 0.000 0.419 889 G N -0.318 107.918 108.800 -0.942 0.000 2.422 889 G HA2 0.176 4.136 3.960 -0.001 0.000 0.607 889 G HA3 0.176 4.136 3.960 -0.001 0.000 0.607 889 G C -1.044 173.259 174.900 -0.995 0.000 1.270 889 G CA -0.640 43.421 45.100 -1.732 0.000 0.992 889 G HN 0.939 nan 8.290 nan 0.000 0.499 890 R N -0.262 119.656 120.500 -0.971 0.000 2.439 890 R HA 0.702 5.041 4.340 -0.001 0.000 0.310 890 R C -0.719 175.144 176.300 -0.729 0.000 0.955 890 R CA -0.482 55.165 56.100 -0.755 0.000 0.853 890 R CB 1.169 31.137 30.300 -0.553 0.000 1.171 890 R HN 0.856 nan 8.270 nan 0.000 0.449 891 F N -1.639 118.005 119.950 -0.511 0.000 2.693 891 F HA 0.436 4.963 4.527 -0.001 0.000 0.309 891 F C -1.031 174.706 175.800 -0.104 0.000 1.129 891 F CA -1.503 56.271 58.000 -0.377 0.000 0.948 891 F CB 1.004 39.848 39.000 -0.260 0.000 1.315 891 F HN 0.139 nan 8.300 nan 0.000 0.447 892 D N 0.682 121.229 120.400 0.244 0.000 2.329 892 D HA 0.197 4.837 4.640 -0.001 0.000 0.246 892 D C 1.121 177.562 176.300 0.234 0.000 1.111 892 D CA 0.354 54.450 54.000 0.160 0.000 0.941 892 D CB 1.831 42.721 40.800 0.150 0.000 1.169 892 D HN 0.728 nan 8.370 nan 0.000 0.441 893 S N 1.351 117.139 115.700 0.147 0.000 2.442 893 S HA -0.209 4.261 4.470 -0.001 0.000 0.236 893 S C 1.492 176.188 174.600 0.161 0.000 1.007 893 S CA 0.702 59.004 58.200 0.170 0.000 0.965 893 S CB -0.240 63.017 63.200 0.095 0.000 0.773 893 S HN 0.576 nan 8.310 nan 0.000 0.504 894 R N 1.132 121.708 120.500 0.126 0.000 2.280 894 R HA 0.186 4.525 4.340 -0.001 0.000 0.207 894 R C 1.621 177.979 176.300 0.096 0.000 1.043 894 R CA 1.162 57.318 56.100 0.094 0.000 1.006 894 R CB -0.495 29.848 30.300 0.071 0.000 0.885 894 R HN 0.473 nan 8.270 nan 0.000 0.467 895 E N 0.825 121.107 120.200 0.137 0.000 2.435 895 E HA 0.062 4.412 4.350 -0.001 0.000 0.195 895 E C -0.447 176.163 176.600 0.018 0.000 1.029 895 E CA 0.253 56.715 56.400 0.102 0.000 0.865 895 E CB 0.730 30.535 29.700 0.175 0.000 0.833 895 E HN 0.044 nan 8.360 nan 0.000 0.510 896 V N 1.649 121.587 119.914 0.039 0.000 2.525 896 V HA 0.374 4.493 4.120 -0.001 0.000 0.299 896 V C -0.398 175.800 176.094 0.174 0.000 1.034 896 V CA -0.734 61.569 62.300 0.006 0.000 0.863 896 V CB 1.704 33.433 31.823 -0.157 0.000 0.999 896 V HN 0.049 nan 8.190 nan 0.000 0.423 897 R N 3.306 123.880 120.500 0.125 0.000 2.837 897 R HA 0.714 5.054 4.340 -0.001 0.000 0.271 897 R C -1.578 174.785 176.300 0.104 0.000 0.993 897 R CA -1.047 55.110 56.100 0.095 0.000 0.931 897 R CB 2.779 33.062 30.300 -0.029 0.000 1.206 897 R HN 0.533 nan 8.270 nan 0.000 0.474 898 L N 1.698 122.908 121.223 -0.021 0.000 2.287 898 L HA 0.323 4.663 4.340 -0.001 0.000 0.287 898 L C -0.772 176.051 176.870 -0.077 0.000 1.022 898 L CA 0.044 54.882 54.840 -0.004 0.000 0.814 898 L CB 1.437 43.433 42.059 -0.104 0.000 1.217 898 L HN 0.480 nan 8.230 nan 0.000 0.420 899 Q N 3.994 123.745 119.800 -0.081 0.000 2.235 899 Q HA 0.488 4.828 4.340 -0.001 0.000 0.256 899 Q C -1.525 174.593 176.000 0.196 0.000 0.951 899 Q CA -0.513 55.197 55.803 -0.155 0.000 0.890 899 Q CB 1.835 30.396 28.738 -0.294 0.000 1.279 899 Q HN 0.725 nan 8.270 nan 0.000 0.444 900 W N 0.476 121.953 121.300 0.296 0.000 2.850 900 W HA 0.871 5.531 4.660 -0.001 0.000 0.349 900 W C -1.400 175.285 176.519 0.277 0.000 1.133 900 W CA -1.123 56.401 57.345 0.299 0.000 1.117 900 W CB 0.833 30.383 29.460 0.151 0.000 1.442 900 W HN 0.673 nan 8.180 nan 0.000 0.575 901 A N 0.951 124.022 122.820 0.418 0.000 2.605 901 A HA 0.677 4.997 4.320 -0.001 0.000 0.294 901 A C -0.249 177.330 177.584 -0.008 0.000 1.062 901 A CA -0.347 51.754 52.037 0.105 0.000 0.682 901 A CB 0.596 19.397 19.000 -0.331 0.000 1.278 901 A HN 1.141 nan 8.150 nan 0.000 0.410 902 T N -1.140 113.399 114.554 -0.025 0.000 2.816 902 T HA 0.378 4.727 4.350 -0.001 0.000 0.282 902 T C 0.395 175.002 174.700 -0.155 0.000 0.993 902 T CA 0.406 62.468 62.100 -0.063 0.000 0.994 902 T CB 0.491 69.343 68.868 -0.027 0.000 1.025 902 T HN 0.431 nan 8.240 nan 0.000 0.529 903 D N 0.022 120.345 120.400 -0.128 0.000 2.123 903 D HA -0.109 4.530 4.640 -0.001 0.000 0.196 903 D C 1.904 178.113 176.300 -0.151 0.000 0.992 903 D CA 1.457 55.366 54.000 -0.153 0.000 0.833 903 D CB -0.214 40.529 40.800 -0.095 0.000 0.954 903 D HN 0.825 nan 8.370 nan 0.000 0.455 904 E N 0.133 120.275 120.200 -0.098 0.000 2.051 904 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 904 E C 2.092 178.645 176.600 -0.079 0.000 0.991 904 E CA 0.907 57.264 56.400 -0.071 0.000 0.799 904 E CB 0.112 29.791 29.700 -0.034 0.000 0.748 904 E HN 0.318 nan 8.360 nan 0.000 0.449 905 Q N -0.190 119.567 119.800 -0.073 0.000 2.050 905 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 905 Q C 2.164 178.079 176.000 -0.141 0.000 0.980 905 Q CA 1.442 57.224 55.803 -0.035 0.000 0.840 905 Q CB -0.161 28.584 28.738 0.011 0.000 0.898 905 Q HN 0.275 nan 8.270 nan 0.000 0.424 906 A N 1.142 123.749 122.820 -0.356 0.000 1.883 906 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 906 A C 2.321 179.738 177.584 -0.278 0.000 1.186 906 A CA 1.697 53.356 52.037 -0.631 0.000 0.624 906 A CB -0.980 17.296 19.000 -1.208 0.000 0.822 906 A HN 0.416 nan 8.150 nan 0.000 0.444 907 A N -0.464 122.226 122.820 -0.218 0.000 1.978 907 A HA 0.154 4.473 4.320 -0.001 0.000 0.220 907 A C 2.221 179.739 177.584 -0.110 0.000 1.170 907 A CA 2.001 53.964 52.037 -0.123 0.000 0.636 907 A CB -0.713 18.227 19.000 -0.101 0.000 0.810 907 A HN 1.175 nan 8.150 nan 0.000 0.448 908 A N -2.102 120.616 122.820 -0.170 0.000 2.275 908 A HA 0.440 4.760 4.320 -0.001 0.000 0.212 908 A C 1.701 179.019 177.584 -0.442 0.000 1.201 908 A CA 1.071 52.933 52.037 -0.292 0.000 0.843 908 A CB -0.839 17.956 19.000 -0.341 0.000 0.873 908 A HN 1.877 nan 8.150 nan 0.000 0.492 909 G N -0.975 107.716 108.800 -0.181 0.000 2.143 909 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.249 909 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.249 909 G C 0.027 174.997 174.900 0.117 0.000 0.981 909 G CA 0.630 45.732 45.100 0.003 0.000 0.665 909 G HN 0.807 nan 8.290 nan 0.000 0.528 910 H N -0.038 119.144 119.070 0.186 0.000 2.559 910 H HA 0.763 5.319 4.556 -0.001 0.000 0.343 910 H C 0.516 176.022 175.328 0.298 0.000 1.209 910 H CA -0.419 55.739 56.048 0.184 0.000 1.287 910 H CB 1.123 30.913 29.762 0.045 0.000 1.650 910 H HN 0.545 nan 8.280 nan 0.000 0.567 911 H N -1.122 118.119 119.070 0.284 0.000 2.821 911 H HA 0.286 4.841 4.556 -0.001 0.000 0.373 911 H C 0.269 175.642 175.328 0.075 0.000 1.165 911 H CA -0.957 55.219 56.048 0.214 0.000 1.154 911 H CB 1.435 31.336 29.762 0.232 0.000 1.765 911 H HN 0.841 nan 8.280 nan 0.000 0.549 912 G N -0.041 108.795 108.800 0.060 0.000 2.683 912 G HA2 0.416 4.376 3.960 -0.001 0.000 0.213 912 G HA3 0.416 4.376 3.960 -0.001 0.000 0.213 912 G C 0.492 175.361 174.900 -0.052 0.000 1.142 912 G CA 0.354 45.487 45.100 0.055 0.000 0.793 912 G HN 1.038 nan 8.290 nan 0.000 0.534 913 G N -1.312 107.219 108.800 -0.448 0.000 2.320 913 G HA2 0.553 4.513 3.960 -0.001 0.000 0.296 913 G HA3 0.553 4.513 3.960 -0.001 0.000 0.296 913 G C -1.074 173.020 174.900 -1.344 0.000 1.306 913 G CA 0.349 45.024 45.100 -0.708 0.000 0.836 913 G HN 1.108 nan 8.290 nan 0.000 0.517 914 S N -1.551 113.436 115.700 -1.187 0.000 2.588 914 S HA 0.826 5.295 4.470 -0.001 0.000 0.269 914 S C -0.573 173.760 174.600 -0.445 0.000 1.157 914 S CA -0.015 57.665 58.200 -0.866 0.000 0.824 914 S CB 1.802 64.767 63.200 -0.391 0.000 1.126 914 S HN 2.016 nan 8.310 nan 0.000 0.464 915 M N -0.230 119.259 119.600 -0.185 0.000 2.664 915 M HA 0.719 5.199 4.480 -0.001 0.000 0.279 915 M C -1.297 174.938 176.300 -0.108 0.000 1.275 915 M CA -0.729 54.555 55.300 -0.026 0.000 0.829 915 M CB 1.733 34.416 32.600 0.140 0.000 1.727 915 M HN 0.671 nan 8.290 nan 0.000 0.459 916 E N 0.397 120.557 120.200 -0.066 0.000 2.254 916 E HA 0.617 4.967 4.350 -0.001 0.000 0.261 916 E C -1.648 174.868 176.600 -0.140 0.000 1.051 916 E CA -0.603 55.776 56.400 -0.035 0.000 0.902 916 E CB 1.576 31.302 29.700 0.043 0.000 1.168 916 E HN 0.445 nan 8.360 nan 0.000 0.423 917 F N 0.388 120.354 119.950 0.026 0.000 2.432 917 F HA 0.433 4.960 4.527 -0.001 0.000 0.329 917 F C 0.326 176.062 175.800 -0.106 0.000 1.076 917 F CA -0.849 57.148 58.000 -0.004 0.000 1.018 917 F CB 1.314 40.339 39.000 0.041 0.000 1.201 917 F HN 0.367 nan 8.300 nan 0.000 0.489 918 A N 1.622 124.385 122.820 -0.094 0.000 2.354 918 A HA 0.266 4.585 4.320 -0.001 0.000 0.281 918 A C -0.645 176.887 177.584 -0.085 0.000 1.174 918 A CA -0.396 51.420 52.037 -0.368 0.000 0.828 918 A CB -0.092 18.127 19.000 -1.302 0.000 1.099 918 A HN 0.621 nan 8.150 nan 0.000 0.516 919 D N 3.078 123.446 120.400 -0.054 0.000 2.411 919 D HA 0.377 5.017 4.640 -0.001 0.000 0.225 919 D C -0.875 175.407 176.300 -0.031 0.000 1.156 919 D CA 0.087 54.075 54.000 -0.020 0.000 0.874 919 D CB 0.778 41.526 40.800 -0.086 0.000 1.034 919 D HN 0.121 nan 8.370 nan 0.000 0.502 920 V N 3.294 123.224 119.914 0.026 0.000 2.384 920 V HA 0.881 5.001 4.120 -0.001 0.000 0.287 920 V C 0.796 176.912 176.094 0.037 0.000 1.020 920 V CA 0.011 62.343 62.300 0.053 0.000 0.850 920 V CB 0.811 32.718 31.823 0.140 0.000 0.987 920 V HN 0.823 nan 8.190 nan 0.000 0.436 921 G N 3.819 112.620 108.800 0.002 0.000 2.392 921 G HA2 0.439 4.399 3.960 -0.001 0.000 0.677 921 G HA3 0.439 4.399 3.960 -0.001 0.000 0.677 921 G C -0.525 174.344 174.900 -0.051 0.000 1.334 921 G CA -0.367 44.726 45.100 -0.012 0.000 0.961 921 G HN 1.326 nan 8.290 nan 0.000 0.616 922 A N -0.144 122.644 122.820 -0.054 0.000 2.362 922 A HA 0.893 5.213 4.320 -0.001 0.000 0.276 922 A C 0.908 178.422 177.584 -0.117 0.000 1.153 922 A CA 1.084 53.072 52.037 -0.081 0.000 0.813 922 A CB 0.460 19.421 19.000 -0.065 0.000 1.081 922 A HN 2.482 nan 8.150 nan 0.000 0.507 923 A N 3.605 126.323 122.820 -0.171 0.000 2.302 923 A HA 0.708 5.027 4.320 -0.001 0.000 0.285 923 A C -1.430 176.035 177.584 -0.198 0.000 1.105 923 A CA -1.352 50.537 52.037 -0.246 0.000 0.816 923 A CB 0.194 18.981 19.000 -0.354 0.000 1.067 923 A HN 0.674 nan 8.150 nan 0.000 0.489 924 P HA 0.254 nan 4.420 nan 0.000 0.261 924 P C 0.376 177.507 177.300 -0.282 0.000 1.352 924 P CA 0.360 63.253 63.100 -0.345 0.000 0.891 924 P CB -0.101 31.398 31.700 -0.335 0.000 1.383 925 A N 0.149 122.866 122.820 -0.173 0.000 2.492 925 A HA 0.105 4.424 4.320 -0.001 0.000 0.236 925 A C -0.228 177.294 177.584 -0.103 0.000 1.078 925 A CA -0.347 51.618 52.037 -0.121 0.000 0.773 925 A CB -0.321 18.656 19.000 -0.038 0.000 1.023 925 A HN 0.164 nan 8.150 nan 0.000 0.504 926 W N 1.415 122.703 121.300 -0.019 0.000 2.314 926 W HA 0.338 4.997 4.660 -0.001 0.000 0.339 926 W C 1.281 177.831 176.519 0.052 0.000 1.293 926 W CA 0.803 58.147 57.345 -0.001 0.000 1.288 926 W CB 0.412 29.814 29.460 -0.098 0.000 1.186 926 W HN 0.839 nan 8.180 nan 0.000 0.566 927 R N 1.561 122.318 120.500 0.428 0.000 2.747 927 R HA 0.354 4.693 4.340 -0.001 0.000 0.272 927 R C -1.438 175.076 176.300 0.357 0.000 1.032 927 R CA -1.067 55.260 56.100 0.378 0.000 0.896 927 R CB 0.585 30.990 30.300 0.175 0.000 1.253 927 R HN 0.325 nan 8.270 nan 0.000 0.461 928 N N 1.339 120.174 118.700 0.226 0.000 2.457 928 N HA 0.316 5.056 4.740 -0.001 0.000 0.250 928 N C -0.389 175.225 175.510 0.174 0.000 0.982 928 N CA -0.413 52.741 53.050 0.173 0.000 0.941 928 N CB 1.220 39.766 38.487 0.098 0.000 1.120 928 N HN 0.357 nan 8.380 nan 0.000 0.505 929 L N 2.607 123.896 121.223 0.110 0.000 2.426 929 L HA 0.336 4.675 4.340 -0.001 0.000 0.271 929 L C 0.441 177.471 176.870 0.266 0.000 1.169 929 L CA -0.175 54.721 54.840 0.094 0.000 0.836 929 L CB 0.355 42.279 42.059 -0.224 0.000 1.112 929 L HN 0.239 nan 8.230 nan 0.000 0.465 930 R N 2.257 122.986 120.500 0.382 0.000 2.628 930 R HA 0.767 5.107 4.340 -0.001 0.000 0.288 930 R C -1.103 175.421 176.300 0.374 0.000 0.980 930 R CA -0.469 55.876 56.100 0.409 0.000 0.891 930 R CB 2.067 32.621 30.300 0.424 0.000 1.188 930 R HN 0.695 nan 8.270 nan 0.000 0.450 931 A N 3.651 126.622 122.820 0.252 0.000 2.335 931 A HA 0.604 4.924 4.320 -0.001 0.000 0.304 931 A C -2.553 175.064 177.584 0.055 0.000 1.118 931 A CA -1.974 50.089 52.037 0.044 0.000 0.757 931 A CB 0.922 19.720 19.000 -0.338 0.000 1.188 931 A HN 0.489 nan 8.150 nan 0.000 0.460 932 P HA 0.080 nan 4.420 nan 0.000 0.267 932 P C 0.777 178.034 177.300 -0.071 0.000 1.209 932 P CA 0.029 63.116 63.100 -0.022 0.000 0.763 932 P CB 0.790 32.508 31.700 0.030 0.000 0.816 933 L N 2.753 123.898 121.223 -0.129 0.000 2.187 933 L HA -0.207 4.133 4.340 -0.001 0.000 0.213 933 L C 2.596 179.388 176.870 -0.130 0.000 1.100 933 L CA 1.982 56.748 54.840 -0.125 0.000 0.765 933 L CB -0.868 41.108 42.059 -0.138 0.000 0.904 933 L HN 0.444 nan 8.230 nan 0.000 0.437 934 S N 0.016 115.649 115.700 -0.112 0.000 2.440 934 S HA -0.164 4.306 4.470 -0.001 0.000 0.238 934 S C 2.029 176.561 174.600 -0.113 0.000 1.010 934 S CA 0.864 59.005 58.200 -0.099 0.000 0.972 934 S CB -0.316 62.846 63.200 -0.064 0.000 0.774 934 S HN 0.379 nan 8.310 nan 0.000 0.501 935 A N 1.103 123.860 122.820 -0.104 0.000 2.119 935 A HA 0.381 4.701 4.320 -0.001 0.000 0.216 935 A C 1.001 178.380 177.584 -0.341 0.000 1.152 935 A CA 0.109 52.078 52.037 -0.114 0.000 0.708 935 A CB -0.493 18.509 19.000 0.003 0.000 0.805 935 A HN 0.618 nan 8.150 nan 0.000 0.460 936 I N 1.620 121.940 120.570 -0.416 0.000 2.396 936 I HA 0.187 4.357 4.170 -0.001 0.000 0.289 936 I C -2.299 173.430 176.117 -0.647 0.000 1.056 936 I CA -2.019 58.818 61.300 -0.772 0.000 1.365 936 I CB 0.965 38.702 38.000 -0.438 0.000 1.407 936 I HN 0.028 nan 8.210 nan 0.000 0.509 937 P HA 0.000 nan 4.420 nan 0.000 0.267 937 P C 0.751 177.867 177.300 -0.305 0.000 1.200 937 P CA -0.128 62.701 63.100 -0.453 0.000 0.772 937 P CB 0.618 32.077 31.700 -0.401 0.000 0.855 938 S N 0.319 115.907 115.700 -0.188 0.000 2.442 938 S HA -0.148 4.322 4.470 -0.001 0.000 0.236 938 S C 1.428 175.968 174.600 -0.101 0.000 1.007 938 S CA 1.598 59.721 58.200 -0.129 0.000 0.965 938 S CB -1.443 61.702 63.200 -0.092 0.000 0.773 938 S HN 0.605 nan 8.310 nan 0.000 0.504 939 T N -0.583 113.913 114.554 -0.097 0.000 3.100 939 T HA 0.518 4.868 4.350 -0.001 0.000 0.253 939 T C 0.720 175.389 174.700 -0.051 0.000 1.118 939 T CA 0.198 62.261 62.100 -0.060 0.000 1.058 939 T CB -0.389 68.456 68.868 -0.038 0.000 0.953 939 T HN 0.573 nan 8.240 nan 0.000 0.515 940 A N 2.038 124.806 122.820 -0.086 0.000 2.477 940 A HA 0.482 4.802 4.320 -0.001 0.000 0.246 940 A C 1.447 179.024 177.584 -0.011 0.000 1.078 940 A CA 0.202 52.223 52.037 -0.027 0.000 0.770 940 A CB 0.168 19.117 19.000 -0.085 0.000 1.011 940 A HN 0.530 nan 8.150 nan 0.000 0.494 941 T N -0.695 113.864 114.554 0.007 0.000 2.959 941 T HA 0.299 4.648 4.350 -0.001 0.000 0.254 941 T C 0.412 175.137 174.700 0.041 0.000 1.003 941 T CA 0.163 62.265 62.100 0.003 0.000 0.950 941 T CB 0.032 68.883 68.868 -0.028 0.000 1.090 941 T HN 0.708 nan 8.240 nan 0.000 0.503 942 Q N 1.006 120.846 119.800 0.066 0.000 2.421 942 Q HA 0.702 5.041 4.340 -0.001 0.000 0.280 942 Q C -1.438 174.808 176.000 0.411 0.000 1.085 942 Q CA -1.213 54.693 55.803 0.171 0.000 0.807 942 Q CB 3.443 32.152 28.738 -0.049 0.000 1.405 942 Q HN 0.306 nan 8.270 nan 0.000 0.419 943 V N -1.563 118.698 119.914 0.580 0.000 3.078 943 V HA 0.892 5.012 4.120 -0.001 0.000 0.311 943 V C -1.025 175.385 176.094 0.527 0.000 1.138 943 V CA -0.983 61.676 62.300 0.598 0.000 1.007 943 V CB 2.243 34.294 31.823 0.379 0.000 1.045 943 V HN 0.952 nan 8.190 nan 0.000 0.432 944 R N 2.279 122.894 120.500 0.192 0.000 2.764 944 R HA 0.801 5.141 4.340 -0.001 0.000 0.270 944 R C -1.860 174.407 176.300 -0.055 0.000 1.014 944 R CA -1.046 55.020 56.100 -0.057 0.000 0.904 944 R CB 2.051 31.943 30.300 -0.680 0.000 1.236 944 R HN 0.719 nan 8.270 nan 0.000 0.466 945 L N 1.841 123.035 121.223 -0.048 0.000 2.322 945 L HA 0.658 4.998 4.340 -0.001 0.000 0.279 945 L C -0.203 176.578 176.870 -0.148 0.000 1.036 945 L CA -1.248 53.564 54.840 -0.046 0.000 0.807 945 L CB 1.827 43.866 42.059 -0.034 0.000 1.226 945 L HN 0.585 nan 8.230 nan 0.000 0.433 946 V N -0.068 119.764 119.914 -0.137 0.000 2.709 946 V HA 0.993 5.113 4.120 -0.001 0.000 0.308 946 V C -0.559 175.441 176.094 -0.157 0.000 1.062 946 V CA -0.517 61.673 62.300 -0.183 0.000 0.901 946 V CB 1.595 33.301 31.823 -0.195 0.000 1.003 946 V HN 0.862 nan 8.190 nan 0.000 0.425 947 A N 2.679 125.374 122.820 -0.208 0.000 2.449 947 A HA 0.865 5.185 4.320 -0.001 0.000 0.302 947 A C -1.520 176.025 177.584 -0.065 0.000 1.048 947 A CA -0.353 51.589 52.037 -0.159 0.000 0.708 947 A CB 2.017 20.875 19.000 -0.237 0.000 1.274 947 A HN 1.024 nan 8.150 nan 0.000 0.410 948 D N 0.941 121.363 120.400 0.037 0.000 2.575 948 D HA 0.453 5.093 4.640 -0.001 0.000 0.250 948 D C -1.772 174.624 176.300 0.159 0.000 1.279 948 D CA 0.090 54.146 54.000 0.094 0.000 0.925 948 D CB 1.600 42.429 40.800 0.048 0.000 1.261 948 D HN 0.379 nan 8.370 nan 0.000 0.567 949 D N 3.121 123.651 120.400 0.215 0.000 2.432 949 D HA 0.164 4.804 4.640 -0.001 0.000 0.265 949 D C 0.116 176.495 176.300 0.132 0.000 1.160 949 D CA -0.283 53.844 54.000 0.211 0.000 0.911 949 D CB 0.842 41.773 40.800 0.217 0.000 1.052 949 D HN 0.182 nan 8.370 nan 0.000 0.508 950 Q N 0.762 120.609 119.800 0.079 0.000 2.319 950 Q HA 0.059 4.398 4.340 -0.001 0.000 0.202 950 Q C -0.147 175.841 176.000 -0.020 0.000 0.896 950 Q CA 0.144 55.964 55.803 0.027 0.000 0.942 950 Q CB 0.533 29.280 28.738 0.015 0.000 1.083 950 Q HN 0.480 nan 8.270 nan 0.000 0.510 951 D N 0.833 121.193 120.400 -0.067 0.000 2.325 951 D HA 0.077 4.717 4.640 -0.001 0.000 0.251 951 D C 0.644 176.916 176.300 -0.048 0.000 1.196 951 D CA -0.083 53.811 54.000 -0.176 0.000 0.866 951 D CB 0.755 41.163 40.800 -0.652 0.000 1.101 951 D HN 0.055 nan 8.370 nan 0.000 0.476 952 L N 2.556 123.759 121.223 -0.034 0.000 2.591 952 L HA 0.222 4.562 4.340 -0.001 0.000 0.228 952 L C 1.218 178.096 176.870 0.014 0.000 1.133 952 L CA -0.310 54.527 54.840 -0.006 0.000 0.880 952 L CB -0.290 41.757 42.059 -0.020 0.000 1.033 952 L HN 0.349 nan 8.230 nan 0.000 0.450 953 A N 0.992 123.828 122.820 0.027 0.000 2.520 953 A HA 0.172 4.492 4.320 -0.001 0.000 0.245 953 A C -1.370 176.291 177.584 0.128 0.000 1.072 953 A CA -0.864 51.212 52.037 0.065 0.000 0.761 953 A CB 0.010 19.052 19.000 0.069 0.000 1.004 953 A HN 0.017 nan 8.150 nan 0.000 0.499 954 P HA -0.118 nan 4.420 nan 0.000 0.218 954 P C 1.798 179.294 177.300 0.327 0.000 1.148 954 P CA 2.156 65.336 63.100 0.134 0.000 0.822 954 P CB 0.181 31.935 31.700 0.090 0.000 0.784 955 Q N -0.916 119.066 119.800 0.303 0.000 2.435 955 Q HA -0.109 4.231 4.340 -0.001 0.000 0.207 955 Q C 0.672 176.851 176.000 0.297 0.000 0.956 955 Q CA 0.946 56.961 55.803 0.352 0.000 0.917 955 Q CB -1.481 27.369 28.738 0.187 0.000 0.997 955 Q HN 0.428 nan 8.270 nan 0.000 0.497 956 H N 0.684 119.874 119.070 0.199 0.000 2.741 956 H HA 0.459 5.015 4.556 -0.001 0.000 0.282 956 H C -0.514 174.933 175.328 0.199 0.000 1.122 956 H CA -0.565 55.531 56.048 0.080 0.000 1.293 956 H CB -0.098 29.701 29.762 0.061 0.000 1.415 956 H HN 0.599 nan 8.280 nan 0.000 0.472 957 W N 4.798 126.097 121.300 -0.001 0.000 3.025 957 W HA 0.549 5.208 4.660 -0.000 0.000 0.343 957 W C -2.171 174.354 176.519 0.011 0.000 1.246 957 W CA -1.242 56.119 57.345 0.026 0.000 1.178 957 W CB 0.917 30.437 29.460 0.100 0.000 1.463 957 W HN 0.238 nan 8.180 nan 0.000 0.578 958 I N 1.864 122.601 120.570 0.279 0.000 2.619 958 I HA 0.643 4.813 4.170 -0.001 0.000 0.292 958 I C -0.460 175.834 176.117 0.295 0.000 1.100 958 I CA -0.916 60.448 61.300 0.107 0.000 1.043 958 I CB 2.003 39.983 38.000 -0.033 0.000 1.239 958 I HN 0.587 nan 8.210 nan 0.000 0.420 959 A N 7.224 130.186 122.820 0.236 0.000 2.371 959 A HA 0.946 5.265 4.320 -0.001 0.000 0.311 959 A C -1.147 176.563 177.584 0.209 0.000 1.068 959 A CA -0.439 51.755 52.037 0.262 0.000 0.744 959 A CB 1.381 20.503 19.000 0.203 0.000 1.239 959 A HN 0.662 nan 8.150 nan 0.000 0.435 960 L N 1.137 122.519 121.223 0.264 0.000 2.350 960 L HA 0.794 5.134 4.340 -0.001 0.000 0.260 960 L C 0.327 177.326 176.870 0.216 0.000 1.015 960 L CA -0.773 54.176 54.840 0.183 0.000 0.821 960 L CB 2.813 44.891 42.059 0.032 0.000 1.370 960 L HN 0.915 nan 8.230 nan 0.000 0.416 961 T N -2.002 112.639 114.554 0.146 0.000 2.888 961 T HA 0.669 5.019 4.350 -0.001 0.000 0.288 961 T C -2.864 171.835 174.700 -0.001 0.000 1.063 961 T CA -2.198 59.953 62.100 0.085 0.000 1.010 961 T CB 2.001 70.906 68.868 0.062 0.000 1.214 961 T HN 0.164 nan 8.240 nan 0.000 0.533 962 P HA 0.346 nan 4.420 nan 0.000 0.274 962 P C -2.505 174.655 177.300 -0.233 0.000 1.246 962 P CA -1.329 61.657 63.100 -0.189 0.000 0.795 962 P CB -0.356 31.247 31.700 -0.161 0.000 1.006 963 P HA 0.218 nan 4.420 nan 0.000 0.275 963 P C -0.735 176.473 177.300 -0.154 0.000 1.228 963 P CA 0.027 63.000 63.100 -0.212 0.000 0.786 963 P CB 0.849 32.421 31.700 -0.212 0.000 0.927 964 R N 1.267 121.737 120.500 -0.050 0.000 2.764 964 R HA 0.720 5.060 4.340 -0.001 0.000 0.270 964 R C -1.248 175.041 176.300 -0.019 0.000 1.014 964 R CA -1.082 55.001 56.100 -0.028 0.000 0.904 964 R CB 1.074 31.367 30.300 -0.012 0.000 1.236 964 R HN 0.246 nan 8.270 nan 0.000 0.466 965 I N 1.803 122.356 120.570 -0.029 0.000 2.390 965 I HA 0.337 4.507 4.170 -0.001 0.000 0.283 965 I C -2.287 173.787 176.117 -0.072 0.000 1.016 965 I CA -2.667 58.593 61.300 -0.066 0.000 1.151 965 I CB 2.121 40.084 38.000 -0.062 0.000 1.293 965 I HN 0.355 nan 8.210 nan 0.000 0.458 966 P HA 0.125 nan 4.420 nan 0.000 0.268 966 P C -0.810 176.462 177.300 -0.047 0.000 1.204 966 P CA -0.100 62.961 63.100 -0.066 0.000 0.768 966 P CB 0.418 32.032 31.700 -0.144 0.000 0.842 967 R N 2.004 122.507 120.500 0.006 0.000 2.254 967 R HA 0.495 4.835 4.340 -0.001 0.000 0.318 967 R C -0.093 176.237 176.300 0.050 0.000 1.031 967 R CA -0.782 55.328 56.100 0.016 0.000 0.905 967 R CB 0.793 31.107 30.300 0.023 0.000 1.050 967 R HN 0.332 nan 8.270 nan 0.000 0.456 968 V N 0.050 119.994 119.914 0.050 0.000 3.102 968 V HA 0.723 4.843 4.120 -0.001 0.000 0.312 968 V C -0.499 175.634 176.094 0.065 0.000 1.135 968 V CA -1.253 61.098 62.300 0.086 0.000 1.022 968 V CB 2.462 34.360 31.823 0.125 0.000 1.056 968 V HN 0.735 nan 8.190 nan 0.000 0.436 969 R N 0.336 120.875 120.500 0.065 0.000 2.808 969 R HA 0.684 5.024 4.340 -0.001 0.000 0.272 969 R C -0.404 175.910 176.300 0.024 0.000 0.995 969 R CA -0.223 55.900 56.100 0.038 0.000 0.917 969 R CB 2.118 32.436 30.300 0.029 0.000 1.217 969 R HN 1.054 nan 8.270 nan 0.000 0.471 970 T N -0.849 113.705 114.554 0.000 0.000 2.900 970 T HA 0.059 4.408 4.350 -0.001 0.000 0.307 970 T C 1.277 175.941 174.700 -0.059 0.000 1.065 970 T CA -0.496 61.587 62.100 -0.029 0.000 1.105 970 T CB 0.685 69.528 68.868 -0.041 0.000 0.979 970 T HN 0.614 nan 8.240 nan 0.000 0.544 971 L N 0.767 121.937 121.223 -0.089 0.000 2.079 971 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 971 L C 2.889 179.671 176.870 -0.147 0.000 1.081 971 L CA 1.763 56.519 54.840 -0.141 0.000 0.752 971 L CB -0.478 41.502 42.059 -0.130 0.000 0.896 971 L HN 0.881 nan 8.230 nan 0.000 0.433 972 Q N 0.349 120.096 119.800 -0.088 0.000 2.096 972 Q HA -0.280 4.059 4.340 -0.001 0.000 0.204 972 Q C 2.009 177.967 176.000 -0.071 0.000 0.982 972 Q CA 2.293 58.053 55.803 -0.071 0.000 0.850 972 Q CB -0.493 28.217 28.738 -0.048 0.000 0.901 972 Q HN 0.582 nan 8.270 nan 0.000 0.422 973 N N -0.757 117.907 118.700 -0.059 0.000 2.270 973 N HA -0.102 4.638 4.740 -0.001 0.000 0.181 973 N C 1.492 176.977 175.510 -0.042 0.000 1.016 973 N CA 1.343 54.371 53.050 -0.036 0.000 0.870 973 N CB 0.153 38.629 38.487 -0.018 0.000 0.979 973 N HN 0.222 nan 8.380 nan 0.000 0.431 974 V N 0.432 120.293 119.914 -0.088 0.000 2.346 974 V HA -0.086 4.033 4.120 -0.001 0.000 0.244 974 V C 2.376 178.354 176.094 -0.193 0.000 1.037 974 V CA 0.969 63.206 62.300 -0.104 0.000 1.029 974 V CB -0.043 31.687 31.823 -0.155 0.000 0.663 974 V HN 0.084 nan 8.190 nan 0.000 0.454 975 V N -0.684 118.995 119.914 -0.391 0.000 2.599 975 V HA 0.350 4.469 4.120 -0.001 0.000 0.245 975 V C 1.392 177.386 176.094 -0.167 0.000 1.046 975 V CA 1.093 63.057 62.300 -0.560 0.000 1.065 975 V CB -0.781 30.560 31.823 -0.804 0.000 0.703 975 V HN 0.744 nan 8.190 nan 0.000 0.464 976 G N 0.170 108.904 108.800 -0.110 0.000 2.698 976 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.233 976 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.233 976 G C 0.467 175.359 174.900 -0.014 0.000 1.352 976 G CA 0.043 45.125 45.100 -0.030 0.000 0.879 976 G HN 1.133 nan 8.290 nan 0.000 0.567 977 A N -1.247 121.581 122.820 0.013 0.000 2.390 977 A HA 0.783 5.102 4.320 -0.001 0.000 0.232 977 A C 2.007 179.615 177.584 0.041 0.000 1.233 977 A CA 1.510 53.560 52.037 0.023 0.000 0.907 977 A CB -0.108 18.902 19.000 0.018 0.000 0.967 977 A HN 2.244 nan 8.150 nan 0.000 0.512 978 A N -0.486 122.368 122.820 0.057 0.000 1.984 978 A HA 0.279 4.599 4.320 -0.001 0.000 0.203 978 A C 0.171 177.814 177.584 0.100 0.000 1.292 978 A CA 0.116 52.194 52.037 0.069 0.000 0.782 978 A CB -0.042 18.996 19.000 0.062 0.000 0.924 978 A HN 0.280 nan 8.150 nan 0.000 0.475 979 D N 1.977 122.465 120.400 0.147 0.000 2.493 979 D HA 0.303 4.942 4.640 -0.001 0.000 0.240 979 D C -2.539 173.885 176.300 0.206 0.000 1.142 979 D CA -0.779 53.353 54.000 0.219 0.000 0.872 979 D CB 0.453 41.519 40.800 0.443 0.000 1.173 979 D HN 0.142 nan 8.370 nan 0.000 0.467 980 P HA 0.129 nan 4.420 nan 0.000 0.276 980 P C -0.709 176.698 177.300 0.178 0.000 1.230 980 P CA -0.395 62.803 63.100 0.163 0.000 0.776 980 P CB 0.879 32.700 31.700 0.202 0.000 0.888 981 V N 4.479 124.487 119.914 0.155 0.000 2.487 981 V HA 0.314 4.434 4.120 -0.001 0.000 0.298 981 V C -0.112 176.068 176.094 0.143 0.000 1.028 981 V CA -0.573 61.829 62.300 0.170 0.000 0.860 981 V CB 0.979 32.868 31.823 0.110 0.000 0.991 981 V HN 0.431 nan 8.190 nan 0.000 0.427 982 F N 6.973 126.981 119.950 0.097 0.000 2.502 982 F HA 0.479 5.006 4.527 -0.001 0.000 0.371 982 F C -0.129 175.717 175.800 0.077 0.000 1.083 982 F CA -0.020 58.035 58.000 0.093 0.000 1.174 982 F CB 0.570 39.572 39.000 0.003 0.000 1.096 982 F HN 0.405 nan 8.300 nan 0.000 0.545 983 L N 1.640 123.049 121.223 0.310 0.000 2.582 983 L HA 0.487 4.826 4.340 -0.001 0.000 0.257 983 L C -1.134 175.864 176.870 0.214 0.000 0.974 983 L CA -1.568 53.397 54.840 0.208 0.000 0.851 983 L CB 0.529 42.650 42.059 0.104 0.000 1.424 983 L HN 0.178 nan 8.230 nan 0.000 0.412 984 D N 0.407 120.917 120.400 0.184 0.000 2.423 984 D HA -0.047 4.593 4.640 -0.001 0.000 0.238 984 D C 0.557 176.993 176.300 0.227 0.000 1.142 984 D CA 0.198 54.321 54.000 0.206 0.000 0.884 984 D CB 1.023 41.925 40.800 0.170 0.000 1.199 984 D HN 0.885 nan 8.370 nan 0.000 0.438 985 W N 2.831 124.186 121.300 0.092 0.000 2.318 985 W HA -0.209 4.451 4.660 -0.001 0.000 0.313 985 W C 1.870 178.439 176.519 0.084 0.000 1.221 985 W CA 1.112 58.505 57.345 0.079 0.000 1.266 985 W CB -0.292 29.203 29.460 0.058 0.000 1.150 985 W HN 0.402 nan 8.180 nan 0.000 0.496 986 L N -0.368 120.969 121.223 0.190 0.000 2.012 986 L HA -0.282 4.058 4.340 -0.001 0.000 0.210 986 L C 2.284 179.110 176.870 -0.072 0.000 1.073 986 L CA 1.675 56.511 54.840 -0.007 0.000 0.748 986 L CB -1.086 41.070 42.059 0.160 0.000 0.891 986 L HN -0.109 nan 8.230 nan 0.000 0.431 987 V N -0.306 119.638 119.914 0.050 0.000 2.427 987 V HA -0.189 3.930 4.120 -0.001 0.000 0.248 987 V C 2.533 178.726 176.094 0.164 0.000 1.051 987 V CA 1.779 64.158 62.300 0.132 0.000 1.048 987 V CB -1.119 30.810 31.823 0.176 0.000 0.666 987 V HN 0.599 nan 8.190 nan 0.000 0.456 988 G N -0.208 108.622 108.800 0.050 0.000 2.470 988 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.220 988 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.220 988 G C 1.529 176.393 174.900 -0.059 0.000 1.121 988 G CA 0.581 45.709 45.100 0.046 0.000 0.766 988 G HN 0.485 nan 8.290 nan 0.000 0.553 989 L N 0.361 121.444 121.223 -0.233 0.000 2.127 989 L HA -0.089 4.250 4.340 -0.001 0.000 0.211 989 L C 3.157 179.922 176.870 -0.175 0.000 1.089 989 L CA 1.086 55.760 54.840 -0.276 0.000 0.757 989 L CB -0.262 41.580 42.059 -0.362 0.000 0.899 989 L HN 0.313 nan 8.230 nan 0.000 0.434 990 A N -1.280 121.447 122.820 -0.155 0.000 2.208 990 A HA 0.065 4.385 4.320 -0.001 0.000 0.209 990 A C 0.689 177.938 177.584 -0.558 0.000 1.161 990 A CA 0.365 52.200 52.037 -0.337 0.000 0.782 990 A CB -0.204 18.559 19.000 -0.395 0.000 0.816 990 A HN 0.337 nan 8.150 nan 0.000 0.477 991 F N -0.062 119.837 119.950 -0.085 0.000 2.542 991 F HA 0.288 4.814 4.527 -0.001 0.000 0.323 991 F C -1.571 174.188 175.800 -0.069 0.000 1.411 991 F CA -1.748 56.207 58.000 -0.075 0.000 1.124 991 F CB 1.366 40.336 39.000 -0.051 0.000 1.331 991 F HN 0.079 nan 8.300 nan 0.000 0.560 992 P HA -0.117 nan 4.420 nan 0.000 0.222 992 P C 1.083 178.397 177.300 0.023 0.000 1.147 992 P CA 1.204 64.305 63.100 0.000 0.000 0.790 992 P CB 0.177 31.853 31.700 -0.039 0.000 0.780 993 c N -1.700 116.920 118.600 0.033 0.000 2.696 993 c HA 0.223 4.793 4.570 -0.001 0.000 0.264 993 c C 1.136 175.248 174.090 0.038 0.000 1.288 993 c CA -0.083 56.261 56.329 0.026 0.000 1.717 993 c CB -1.420 41.096 42.510 0.010 0.000 1.893 993 c HN 0.205 nan 8.230 nan 0.000 0.577 994 Q N 1.127 120.964 119.800 0.063 0.000 2.293 994 Q HA 0.257 4.597 4.340 -0.001 0.000 0.251 994 Q C 0.402 176.430 176.000 0.047 0.000 0.930 994 Q CA 0.295 56.123 55.803 0.042 0.000 0.893 994 Q CB 0.350 29.103 28.738 0.025 0.000 1.215 994 Q HN 0.395 nan 8.270 nan 0.000 0.425 995 R N 3.853 124.382 120.500 0.048 0.000 2.242 995 R HA 0.265 4.605 4.340 -0.001 0.000 0.334 995 R C -2.320 174.015 176.300 0.058 0.000 1.071 995 R CA -1.593 54.538 56.100 0.052 0.000 0.922 995 R CB 0.283 30.617 30.300 0.058 0.000 1.023 995 R HN 0.370 nan 8.270 nan 0.000 0.458 996 P HA 0.011 nan 4.420 nan 0.000 0.276 996 P C -0.921 176.382 177.300 0.005 0.000 1.235 996 P CA -0.269 62.860 63.100 0.049 0.000 0.772 996 P CB 0.335 32.068 31.700 0.054 0.000 0.871 997 F N 3.813 123.656 119.950 -0.177 0.000 2.538 997 F HA 0.492 5.019 4.527 -0.001 0.000 0.371 997 F C 0.730 176.331 175.800 -0.332 0.000 1.087 997 F CA 1.275 59.072 58.000 -0.338 0.000 1.250 997 F CB 0.016 38.619 39.000 -0.661 0.000 1.110 997 F HN 0.507 nan 8.300 nan 0.000 0.570 998 G N 4.499 112.622 108.800 -1.130 0.000 2.489 998 G HA2 0.205 4.165 3.960 -0.001 0.000 0.305 998 G HA3 0.205 4.165 3.960 -0.001 0.000 0.305 998 G C -1.115 173.153 174.900 -1.053 0.000 1.311 998 G CA -0.736 43.831 45.100 -0.889 0.000 0.813 998 G HN 0.600 nan 8.290 nan 0.000 0.480 999 H N -0.152 118.708 119.070 -0.350 0.000 2.649 999 H HA 0.257 4.813 4.556 -0.001 0.000 0.258 999 H C 0.713 175.927 175.328 -0.189 0.000 1.165 999 H CA -0.224 55.674 56.048 -0.250 0.000 1.006 999 H CB 1.001 30.651 29.762 -0.188 0.000 1.743 999 H HN 0.509 nan 8.280 nan 0.000 0.609 1000 Q N 0.414 120.113 119.800 -0.169 0.000 2.386 1000 Q HA -0.088 4.252 4.340 -0.001 0.000 0.282 1000 Q C -0.146 175.715 176.000 -0.233 0.000 1.050 1000 Q CA 0.369 55.977 55.803 -0.324 0.000 0.918 1000 Q CB 0.335 28.769 28.738 -0.507 0.000 1.266 1000 Q HN 0.467 nan 8.270 nan 0.000 0.423 1001 Y N 0.801 121.097 120.300 -0.007 0.000 4.324 1001 Y HA -0.344 4.206 4.550 -0.001 0.000 0.224 1001 Y C 1.061 176.961 175.900 0.000 0.000 1.113 1001 Y CA 0.383 58.480 58.100 -0.005 0.000 1.887 1001 Y CB -2.082 36.373 38.460 -0.009 0.000 1.602 1001 Y HN 1.014 nan 8.280 nan 0.000 0.654 1002 G N -0.917 107.935 108.800 0.087 0.000 2.153 1002 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.252 1002 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.252 1002 G C 0.026 174.978 174.900 0.086 0.000 0.994 1002 G CA -0.062 45.082 45.100 0.075 0.000 0.698 1002 G HN 0.548 nan 8.290 nan 0.000 0.521 1003 V N 0.772 120.730 119.914 0.073 0.000 2.617 1003 V HA 0.338 4.458 4.120 -0.001 0.000 0.304 1003 V C 0.472 176.594 176.094 0.047 0.000 1.040 1003 V CA 0.984 63.306 62.300 0.036 0.000 1.149 1003 V CB 1.471 33.278 31.823 -0.027 0.000 0.914 1003 V HN 0.478 nan 8.190 nan 0.000 0.487 1004 D N 4.536 124.974 120.400 0.062 0.000 2.549 1004 D HA 0.586 5.226 4.640 -0.001 0.000 0.251 1004 D C -0.435 175.919 176.300 0.090 0.000 1.153 1004 D CA -0.458 53.606 54.000 0.107 0.000 0.861 1004 D CB 1.162 42.028 40.800 0.110 0.000 1.207 1004 D HN 0.813 nan 8.370 nan 0.000 0.543 1005 E N 0.574 120.854 120.200 0.133 0.000 2.447 1005 E HA 0.487 4.837 4.350 -0.001 0.000 0.279 1005 E C -1.283 175.457 176.600 0.235 0.000 1.053 1005 E CA -0.999 55.489 56.400 0.147 0.000 0.840 1005 E CB 0.744 30.508 29.700 0.108 0.000 1.409 1005 E HN 0.148 nan 8.360 nan 0.000 0.461 1006 T N 2.832 117.463 114.554 0.129 0.000 2.767 1006 T HA 0.408 4.757 4.350 -0.001 0.000 0.284 1006 T C -2.418 172.257 174.700 -0.042 0.000 0.973 1006 T CA -1.248 60.875 62.100 0.039 0.000 0.996 1006 T CB 1.051 69.921 68.868 0.003 0.000 0.927 1006 T HN 0.283 nan 8.240 nan 0.000 0.456 1007 P HA 0.314 nan 4.420 nan 0.000 0.275 1007 P C 0.015 177.215 177.300 -0.166 0.000 1.227 1007 P CA -0.424 62.480 63.100 -0.327 0.000 0.781 1007 P CB 1.375 32.604 31.700 -0.784 0.000 0.906 1008 K N 0.783 121.116 120.400 -0.112 0.000 2.391 1008 K HA 0.139 4.459 4.320 -0.001 0.000 0.197 1008 K C -0.243 176.018 176.600 -0.566 0.000 1.087 1008 K CA 0.453 56.544 56.287 -0.326 0.000 1.012 1008 K CB 0.345 32.654 32.500 -0.318 0.000 0.925 1008 K HN 0.471 nan 8.250 nan 0.000 0.547 1009 W N 0.467 121.772 121.300 0.008 0.000 3.062 1009 W HA 0.456 5.116 4.660 -0.001 0.000 0.336 1009 W C -0.756 175.797 176.519 0.056 0.000 1.224 1009 W CA -0.907 56.450 57.345 0.021 0.000 1.159 1009 W CB 1.232 30.697 29.460 0.007 0.000 1.454 1009 W HN -0.291 nan 8.180 nan 0.000 0.569 1010 R N 1.554 122.239 120.500 0.308 0.000 2.621 1010 R HA 0.722 5.062 4.340 -0.001 0.000 0.284 1010 R C -1.739 174.642 176.300 0.134 0.000 0.998 1010 R CA -0.543 55.683 56.100 0.211 0.000 0.895 1010 R CB 1.487 31.858 30.300 0.118 0.000 1.195 1010 R HN 0.645 nan 8.270 nan 0.000 0.450 1011 I N 5.640 126.251 120.570 0.069 0.000 2.378 1011 I HA 0.362 4.532 4.170 -0.001 0.000 0.291 1011 I C -0.631 175.493 176.117 0.012 0.000 0.992 1011 I CA -0.800 60.500 61.300 -0.000 0.000 1.154 1011 I CB 1.720 39.610 38.000 -0.183 0.000 1.315 1011 I HN 0.418 nan 8.210 nan 0.000 0.448 1012 L N 7.468 128.671 121.223 -0.032 0.000 2.354 1012 L HA 0.604 4.944 4.340 -0.001 0.000 0.269 1012 L C -2.414 174.404 176.870 -0.086 0.000 1.005 1012 L CA -1.943 52.868 54.840 -0.048 0.000 0.819 1012 L CB 1.997 44.010 42.059 -0.077 0.000 1.311 1012 L HN 0.292 nan 8.230 nan 0.000 0.423 1013 P HA 0.075 nan 4.420 nan 0.000 0.274 1013 P C -0.151 177.089 177.300 -0.100 0.000 1.246 1013 P CA -0.446 62.637 63.100 -0.029 0.000 0.795 1013 P CB 0.566 32.280 31.700 0.022 0.000 1.006 1014 D N -0.629 119.709 120.400 -0.103 0.000 2.219 1014 D HA -0.096 4.543 4.640 -0.001 0.000 0.205 1014 D C 0.714 176.965 176.300 -0.081 0.000 0.970 1014 D CA 1.000 54.921 54.000 -0.132 0.000 0.851 1014 D CB 0.009 40.745 40.800 -0.107 0.000 0.943 1014 D HN 0.357 nan 8.370 nan 0.000 0.488 1036 T N 1.459 115.878 114.554 -0.226 0.000 2.955 1036 T HA 0.285 4.634 4.350 -0.001 0.000 0.251 1036 T C 0.084 174.767 174.700 -0.028 0.000 1.002 1036 T CA 0.958 62.944 62.100 -0.190 0.000 0.970 1036 T CB 0.059 68.713 68.868 -0.356 0.000 1.091 1036 T HN 0.714 nan 8.240 nan 0.000 0.495 1037 E N 0.970 121.217 120.200 0.078 0.000 2.675 1037 E HA 0.510 4.860 4.350 -0.001 0.000 0.236 1037 E C -0.299 176.413 176.600 0.187 0.000 1.059 1037 E CA 0.013 56.538 56.400 0.208 0.000 0.775 1037 E CB 0.660 30.608 29.700 0.414 0.000 1.356 1037 E HN 0.253 nan 8.360 nan 0.000 0.403 1038 L N 1.466 122.746 121.223 0.096 0.000 1.164 1038 L HA 0.050 4.389 4.340 -0.001 0.000 0.501 1038 L C 0.606 177.493 176.870 0.027 0.000 0.785 1038 L CA 0.551 55.435 54.840 0.073 0.000 2.102 1038 L CB -2.303 39.812 42.059 0.092 0.000 1.245 1038 L HN 1.259 nan 8.230 nan 0.000 0.454 1039 L N -0.939 120.287 121.223 0.005 0.000 3.453 1039 L HA 0.163 4.502 4.340 -0.001 0.000 0.650 1039 L C 0.242 177.096 176.870 -0.026 0.000 1.276 1039 L CA 1.580 56.412 54.840 -0.014 0.000 1.063 1039 L CB -2.702 39.353 42.059 -0.007 0.000 1.664 1039 L HN 1.746 nan 8.230 nan 0.000 0.878 1040 M N 0.847 120.422 119.600 -0.043 0.000 2.508 1040 M HA 0.612 5.092 4.480 -0.001 0.000 0.327 1040 M C 0.549 176.810 176.300 -0.065 0.000 1.160 1040 M CA -0.751 54.516 55.300 -0.055 0.000 0.980 1040 M CB 1.987 34.550 32.600 -0.061 0.000 1.693 1040 M HN 0.710 nan 8.290 nan 0.000 0.452 1041 R N 1.433 121.894 120.500 -0.066 0.000 2.308 1041 R HA 0.616 4.955 4.340 -0.001 0.000 0.305 1041 R C -1.118 175.137 176.300 -0.076 0.000 1.053 1041 R CA -0.104 55.956 56.100 -0.067 0.000 0.957 1041 R CB 0.843 31.106 30.300 -0.062 0.000 1.022 1041 R HN 0.849 nan 8.270 nan 0.000 0.461 1042 A N 3.686 126.463 122.820 -0.071 0.000 2.271 1042 A HA 0.403 4.723 4.320 -0.001 0.000 0.317 1042 A C -0.824 176.730 177.584 -0.049 0.000 1.245 1042 A CA -0.510 51.489 52.037 -0.063 0.000 0.857 1042 A CB 1.357 20.316 19.000 -0.067 0.000 1.175 1042 A HN 0.718 nan 8.150 nan 0.000 0.512 1043 T N 2.664 117.196 114.554 -0.036 0.000 2.809 1043 T HA 0.351 4.701 4.350 -0.001 0.000 0.296 1043 T C 0.131 174.853 174.700 0.036 0.000 1.015 1043 T CA -0.122 61.965 62.100 -0.021 0.000 0.954 1043 T CB 0.845 69.695 68.868 -0.030 0.000 0.950 1043 T HN 0.605 nan 8.240 nan 0.000 0.450 1044 T N 3.731 118.307 114.554 0.037 0.000 2.867 1044 T HA 0.292 4.641 4.350 -0.001 0.000 0.297 1044 T C 0.830 175.673 174.700 0.238 0.000 0.989 1044 T CA -0.417 61.754 62.100 0.118 0.000 1.159 1044 T CB 0.112 69.040 68.868 0.099 0.000 0.928 1044 T HN 0.557 nan 8.240 nan 0.000 0.538 1045 V N 1.101 121.171 119.914 0.260 0.000 2.612 1045 V HA 0.863 4.982 4.120 -0.001 0.000 0.301 1045 V C 0.402 176.598 176.094 0.171 0.000 1.046 1045 V CA -1.627 60.837 62.300 0.272 0.000 0.946 1045 V CB 0.883 32.862 31.823 0.260 0.000 1.003 1045 V HN 0.990 nan 8.190 nan 0.000 0.459 1046 A N 3.675 126.487 122.820 -0.012 0.000 2.477 1046 A HA 0.647 4.967 4.320 -0.001 0.000 0.246 1046 A C 0.607 178.036 177.584 -0.258 0.000 1.078 1046 A CA 0.556 52.341 52.037 -0.420 0.000 0.770 1046 A CB -0.415 18.301 19.000 -0.473 0.000 1.011 1046 A HN 2.080 nan 8.150 nan 0.000 0.494 1047 S N 1.165 116.590 115.700 -0.458 0.000 2.596 1047 S HA 0.819 5.289 4.470 -0.001 0.000 0.270 1047 S C -1.267 173.026 174.600 -0.511 0.000 1.155 1047 S CA -0.726 57.329 58.200 -0.241 0.000 0.827 1047 S CB 1.007 64.354 63.200 0.245 0.000 1.130 1047 S HN 0.695 nan 8.310 nan 0.000 0.467 1048 Y N -0.028 120.457 120.300 0.309 0.000 2.504 1048 Y HA 0.620 5.170 4.550 -0.001 0.000 0.344 1048 Y C -0.830 175.163 175.900 0.155 0.000 1.023 1048 Y CA -1.068 57.242 58.100 0.350 0.000 1.020 1048 Y CB 1.500 40.239 38.460 0.465 0.000 1.282 1048 Y HN 0.734 nan 8.280 nan 0.000 0.454 1049 L N 3.893 125.243 121.223 0.212 0.000 2.278 1049 L HA 0.380 4.720 4.340 -0.001 0.000 0.287 1049 L C 1.268 177.857 176.870 -0.468 0.000 1.072 1049 L CA -0.011 54.742 54.840 -0.145 0.000 0.819 1049 L CB 0.800 42.811 42.059 -0.080 0.000 1.176 1049 L HN 0.812 nan 8.230 nan 0.000 0.435 1050 K N 2.899 122.958 120.400 -0.568 0.000 2.113 1050 K HA -0.184 4.136 4.320 -0.001 0.000 0.208 1050 K C 0.774 176.770 176.600 -1.006 0.000 1.047 1050 K CA 2.183 57.880 56.287 -0.984 0.000 0.928 1050 K CB 0.134 32.386 32.500 -0.413 0.000 0.716 1050 K HN 0.809 nan 8.250 nan 0.000 0.446 1051 D N -0.031 120.016 120.400 -0.588 0.000 2.269 1051 D HA -0.102 4.537 4.640 -0.001 0.000 0.208 1051 D C -0.002 176.040 176.300 -0.430 0.000 0.963 1051 D CA 0.852 54.597 54.000 -0.425 0.000 0.864 1051 D CB 0.172 40.814 40.800 -0.264 0.000 0.936 1051 D HN 0.218 nan 8.370 nan 0.000 0.505 1052 D N -1.139 118.969 120.400 -0.487 0.000 2.312 1052 D HA 0.029 4.668 4.640 -0.001 0.000 0.229 1052 D C -0.186 175.995 176.300 -0.199 0.000 1.337 1052 D CA -0.582 53.228 54.000 -0.316 0.000 0.964 1052 D CB -0.242 40.490 40.800 -0.114 0.000 1.456 1052 D HN -0.090 nan 8.370 nan 0.000 0.547 1053 W N 2.503 123.752 121.300 -0.086 0.000 2.611 1053 W HA 0.122 4.781 4.660 -0.001 0.000 0.251 1053 W C 1.503 178.220 176.519 0.330 0.000 1.265 1053 W CA 0.032 57.407 57.345 0.050 0.000 1.295 1053 W CB -0.042 29.369 29.460 -0.082 0.000 1.129 1053 W HN 0.379 nan 8.180 nan 0.000 0.630 1054 F N -0.215 119.910 119.950 0.291 0.000 2.695 1054 F HA 0.245 4.772 4.527 -0.001 0.000 0.303 1054 F C 1.435 177.337 175.800 0.170 0.000 1.091 1054 F CA -0.862 57.273 58.000 0.225 0.000 1.300 1054 F CB 0.014 39.120 39.000 0.176 0.000 1.071 1054 F HN -0.414 nan 8.300 nan 0.000 0.578 1055 R N 1.765 122.461 120.500 0.326 0.000 2.265 1055 R HA 0.073 4.412 4.340 -0.001 0.000 0.314 1055 R C -0.672 175.774 176.300 0.242 0.000 1.053 1055 R CA -0.171 56.068 56.100 0.232 0.000 0.931 1055 R CB 0.185 30.586 30.300 0.168 0.000 1.024 1055 R HN -0.158 nan 8.270 nan 0.000 0.457 1056 D N 5.993 126.486 120.400 0.156 0.000 2.455 1056 D HA -0.021 4.619 4.640 -0.001 0.000 0.234 1056 D C 0.696 177.022 176.300 0.044 0.000 1.224 1056 D CA -0.280 53.758 54.000 0.064 0.000 0.999 1056 D CB 0.140 40.943 40.800 0.005 0.000 1.072 1056 D HN 0.701 nan 8.370 nan 0.000 0.514 1057 W N 3.576 124.908 121.300 0.052 0.000 2.467 1057 W HA 0.179 4.839 4.660 -0.000 0.000 0.275 1057 W C 0.279 176.833 176.519 0.058 0.000 1.239 1057 W CA 0.569 57.942 57.345 0.047 0.000 1.266 1057 W CB -0.406 29.080 29.460 0.044 0.000 1.112 1057 W HN 0.366 nan 8.180 nan 0.000 0.576 1058 G N 0.556 108.783 108.800 -0.955 0.000 2.320 1058 G HA2 0.392 4.351 3.960 -0.001 0.000 0.274 1058 G HA3 0.392 4.351 3.960 -0.001 0.000 0.274 1058 G C -1.762 172.139 174.900 -1.665 0.000 1.324 1058 G CA -0.333 44.110 45.100 -1.095 0.000 0.957 1058 G HN 0.665 nan 8.290 nan 0.000 0.481 1059 A N -1.062 121.055 122.820 -1.171 0.000 2.486 1059 A HA 0.821 5.141 4.320 -0.001 0.000 0.300 1059 A C -1.333 176.143 177.584 -0.180 0.000 1.048 1059 A CA -0.394 51.288 52.037 -0.591 0.000 0.696 1059 A CB 1.890 20.729 19.000 -0.268 0.000 1.278 1059 A HN 2.120 nan 8.150 nan 0.000 0.405 1060 L N 1.341 122.636 121.223 0.120 0.000 2.295 1060 L HA 0.611 4.950 4.340 -0.001 0.000 0.285 1060 L C -0.252 176.742 176.870 0.207 0.000 1.035 1060 L CA 0.261 55.229 54.840 0.214 0.000 0.806 1060 L CB 1.353 43.566 42.059 0.257 0.000 1.214 1060 L HN 0.753 nan 8.230 nan 0.000 0.426 1061 Q N 4.209 124.147 119.800 0.231 0.000 2.365 1061 Q HA 0.484 4.824 4.340 -0.001 0.000 0.269 1061 Q C -1.058 175.116 176.000 0.289 0.000 1.061 1061 Q CA -0.841 55.086 55.803 0.205 0.000 0.816 1061 Q CB 2.685 31.477 28.738 0.090 0.000 1.325 1061 Q HN 0.552 nan 8.270 nan 0.000 0.446 1062 R N 2.268 122.852 120.500 0.140 0.000 2.349 1062 R HA 0.439 4.778 4.340 -0.001 0.000 0.299 1062 R C -1.061 175.118 176.300 -0.202 0.000 1.027 1062 R CA -0.223 55.753 56.100 -0.206 0.000 0.958 1062 R CB 0.567 30.674 30.300 -0.321 0.000 1.047 1062 R HN 0.540 nan 8.270 nan 0.000 0.468 1063 L N 3.984 125.031 121.223 -0.294 0.000 2.317 1063 L HA 0.516 4.855 4.340 -0.001 0.000 0.281 1063 L C -0.195 176.548 176.870 -0.211 0.000 1.024 1063 L CA -0.750 53.977 54.840 -0.187 0.000 0.810 1063 L CB 1.907 43.891 42.059 -0.126 0.000 1.240 1063 L HN 0.808 nan 8.230 nan 0.000 0.427 1064 T N -0.236 114.231 114.554 -0.144 0.000 2.909 1064 T HA 0.506 4.855 4.350 -0.001 0.000 0.299 1064 T C -2.915 171.734 174.700 -0.085 0.000 1.073 1064 T CA -2.224 59.802 62.100 -0.123 0.000 0.999 1064 T CB 1.967 70.767 68.868 -0.113 0.000 1.098 1064 T HN 0.253 nan 8.240 nan 0.000 0.477 1065 P HA 0.075 nan 4.420 nan 0.000 0.261 1065 P C 1.066 178.339 177.300 -0.044 0.000 1.183 1065 P CA 0.255 63.326 63.100 -0.048 0.000 0.761 1065 P CB -0.160 31.517 31.700 -0.038 0.000 0.785 1066 Y N 1.994 122.271 120.300 -0.039 0.000 2.274 1066 Y HA 0.021 4.571 4.550 -0.001 0.000 0.290 1066 Y C 1.896 177.779 175.900 -0.029 0.000 1.145 1066 Y CA 1.055 59.134 58.100 -0.036 0.000 1.203 1066 Y CB -1.614 36.827 38.460 -0.033 0.000 0.984 1066 Y HN 0.728 nan 8.280 nan 0.000 0.533 1067 Y N 0.000 120.286 120.300 -0.024 0.000 2.660 1067 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 1067 Y CA 0.000 58.089 58.100 -0.019 0.000 1.940 1067 Y CB 0.000 38.448 38.460 -0.021 0.000 1.050 1067 Y HN 0.000 nan 8.280 nan 0.000 0.758