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 2hgq_1_H DATA FIRST_RESID 4 DATA SEQUENCE IGRLPIPVPK GVSVEVAPGR VKVKGPKGEL EVPVSPEMRV VVEEGVVRVE DATA SEQUENCE RPSDERRHKS LHGLTRTLIA NAVKGVSEGY SKELLIKGIG YRARLVGRAL DATA SEQUENCE ELTVGFSHPV VVEPPEGITF EVPEPTRVRV SGIDKQKVGQ VAANIRAIRK DATA SEQUENCE PSAYHEKGIY YAGEPVRLKP GKAG 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.142 176.117 0.042 0.000 1.063 4 I CA 0.000 61.321 61.300 0.035 0.000 1.566 4 I CB 0.000 38.015 38.000 0.025 0.000 1.214 5 G N 0.922 109.757 108.800 0.058 0.000 2.182 5 G HA2 0.613 4.573 3.960 -0.000 0.000 0.293 5 G HA3 0.613 4.573 3.960 -0.000 0.000 0.293 5 G C -0.470 174.479 174.900 0.081 0.000 1.409 5 G CA -0.237 44.896 45.100 0.056 0.000 1.153 5 G HN 0.204 nan 8.290 nan 0.000 0.586 6 R N 1.355 121.904 120.500 0.082 0.000 2.650 6 R HA -0.034 4.306 4.340 -0.000 0.000 0.034 6 R C -0.095 176.137 176.300 -0.114 0.000 0.504 6 R CA 0.771 56.917 56.100 0.076 0.000 0.757 6 R CB -1.603 28.826 30.300 0.215 0.000 0.786 6 R HN 1.022 nan 8.270 nan 0.000 0.612 7 L N -3.373 117.758 121.223 -0.154 0.000 4.228 7 L HA 0.594 4.934 4.340 -0.000 0.000 0.415 7 L C -2.383 174.396 176.870 -0.151 0.000 1.154 7 L CA -0.887 53.758 54.840 -0.325 0.000 1.451 7 L CB 1.062 42.852 42.059 -0.447 0.000 1.562 7 L HN -0.121 nan 8.230 nan 0.000 0.617 8 P HA 0.550 nan 4.420 nan 0.000 0.295 8 P C -0.744 176.528 177.300 -0.046 0.000 1.354 8 P CA 0.216 63.288 63.100 -0.048 0.000 0.814 8 P CB 1.885 33.570 31.700 -0.025 0.000 0.935 9 I N 5.639 126.183 120.570 -0.045 0.000 2.722 9 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 9 I C -2.612 173.486 176.117 -0.033 0.000 1.267 9 I CA -2.513 58.763 61.300 -0.039 0.000 1.036 9 I CB 3.838 41.810 38.000 -0.046 0.000 1.281 9 I HN 0.103 nan 8.210 nan 0.000 0.423 10 P HA 0.214 nan 4.420 nan 0.000 0.282 10 P C -0.619 176.665 177.300 -0.027 0.000 1.259 10 P CA -0.429 62.656 63.100 -0.025 0.000 0.826 10 P CB 2.436 34.123 31.700 -0.021 0.000 1.064 11 V N 3.640 123.539 119.914 -0.025 0.000 2.622 11 V HA 0.151 4.271 4.120 -0.000 0.000 0.296 11 V C -1.604 174.475 176.094 -0.025 0.000 1.174 11 V CA -1.736 60.548 62.300 -0.027 0.000 1.391 11 V CB -0.021 31.787 31.823 -0.025 0.000 1.553 11 V HN 0.601 nan 8.190 nan 0.000 0.581 12 P HA -0.078 nan 4.420 nan 0.000 0.275 12 P C 0.711 177.997 177.300 -0.024 0.000 1.262 12 P CA 0.332 63.418 63.100 -0.024 0.000 0.834 12 P CB 0.330 32.015 31.700 -0.024 0.000 1.098 13 K N -3.034 117.353 120.400 -0.022 0.000 3.495 13 K HA -0.232 4.088 4.320 -0.000 0.000 0.315 13 K C 0.918 177.507 176.600 -0.019 0.000 1.301 13 K CA 2.124 58.398 56.287 -0.021 0.000 0.985 13 K CB -2.697 29.788 32.500 -0.026 0.000 1.244 13 K HN 0.873 nan 8.250 nan 0.000 0.433 14 G N -0.316 108.473 108.800 -0.018 0.000 2.203 14 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.263 14 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.263 14 G C 0.426 175.316 174.900 -0.017 0.000 1.012 14 G CA 0.313 45.403 45.100 -0.016 0.000 0.749 14 G HN 1.224 nan 8.290 nan 0.000 0.512 15 V N 0.293 120.195 119.914 -0.020 0.000 3.233 15 V HA 0.284 4.404 4.120 -0.000 0.000 0.290 15 V C 1.427 177.510 176.094 -0.018 0.000 1.275 15 V CA 1.355 63.642 62.300 -0.021 0.000 1.375 15 V CB 1.240 33.047 31.823 -0.026 0.000 0.980 15 V HN 1.409 nan 8.190 nan 0.000 0.521 16 S N 4.934 120.624 115.700 -0.017 0.000 3.065 16 S HA 0.132 4.602 4.470 -0.000 0.000 0.311 16 S C -0.362 174.228 174.600 -0.016 0.000 1.204 16 S CA -0.036 58.155 58.200 -0.015 0.000 1.040 16 S CB 0.013 63.205 63.200 -0.013 0.000 1.436 16 S HN 1.155 nan 8.310 nan 0.000 0.532 17 V N 6.676 126.580 119.914 -0.016 0.000 2.258 17 V HA 0.491 4.611 4.120 -0.000 0.000 0.258 17 V C -0.285 175.800 176.094 -0.014 0.000 1.121 17 V CA -0.199 62.091 62.300 -0.017 0.000 0.942 17 V CB 0.118 31.930 31.823 -0.019 0.000 1.170 17 V HN 0.890 nan 8.190 nan 0.000 0.487 18 E N 5.689 125.881 120.200 -0.013 0.000 2.393 18 E HA 0.482 4.832 4.350 -0.000 0.000 0.273 18 E C -1.473 175.120 176.600 -0.010 0.000 0.918 18 E CA -0.667 55.727 56.400 -0.011 0.000 0.773 18 E CB 2.326 32.021 29.700 -0.009 0.000 1.275 18 E HN 0.395 nan 8.360 nan 0.000 0.451 19 V N 0.189 120.097 119.914 -0.009 0.000 2.394 19 V HA 0.864 4.984 4.120 -0.000 0.000 0.282 19 V C 0.356 176.446 176.094 -0.007 0.000 1.031 19 V CA 0.122 62.417 62.300 -0.008 0.000 0.881 19 V CB 0.161 31.979 31.823 -0.009 0.000 0.982 19 V HN 0.947 nan 8.190 nan 0.000 0.451 20 A N 5.253 128.069 122.820 -0.006 0.000 2.939 20 A HA 0.732 5.052 4.320 -0.000 0.000 0.207 20 A C -1.658 175.924 177.584 -0.003 0.000 1.881 20 A CA -0.013 52.021 52.037 -0.004 0.000 1.796 20 A CB -0.482 18.515 19.000 -0.004 0.000 1.411 20 A HN 0.760 nan 8.150 nan 0.000 0.422 21 P HA 0.271 nan 4.420 nan 0.000 0.214 21 P C 0.460 177.759 177.300 -0.001 0.000 1.826 21 P CA 0.966 64.065 63.100 -0.002 0.000 0.977 21 P CB -0.179 31.520 31.700 -0.001 0.000 1.930 22 G N 0.950 109.749 108.800 -0.002 0.000 2.148 22 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.254 22 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.254 22 G C 0.194 175.093 174.900 -0.002 0.000 0.981 22 G CA -0.406 44.693 45.100 -0.002 0.000 0.670 22 G HN 0.542 nan 8.290 nan 0.000 0.528 23 R N -0.006 120.493 120.500 -0.003 0.000 2.561 23 R HA 0.592 4.932 4.340 -0.000 0.000 0.297 23 R C 0.139 176.436 176.300 -0.005 0.000 0.969 23 R CA -0.220 55.878 56.100 -0.003 0.000 0.879 23 R CB 1.862 32.161 30.300 -0.002 0.000 1.178 23 R HN 0.730 nan 8.270 nan 0.000 0.445 24 V N 0.811 120.721 119.914 -0.006 0.000 2.465 24 V HA 0.534 4.654 4.120 -0.000 0.000 0.279 24 V C -0.041 176.048 176.094 -0.008 0.000 1.045 24 V CA -0.792 61.503 62.300 -0.008 0.000 0.938 24 V CB 1.353 33.169 31.823 -0.011 0.000 0.986 24 V HN 0.645 nan 8.190 nan 0.000 0.467 25 K N 4.474 124.868 120.400 -0.009 0.000 2.281 25 K HA 0.635 4.955 4.320 -0.000 0.000 0.272 25 K C -1.280 175.313 176.600 -0.012 0.000 1.048 25 K CA -0.455 55.827 56.287 -0.009 0.000 0.898 25 K CB 1.436 33.931 32.500 -0.008 0.000 1.128 25 K HN 0.692 nan 8.250 nan 0.000 0.460 26 V N 6.011 125.917 119.914 -0.013 0.000 2.313 26 V HA 0.303 4.423 4.120 -0.000 0.000 0.278 26 V C -0.742 175.342 176.094 -0.017 0.000 1.017 26 V CA -0.744 61.546 62.300 -0.017 0.000 0.823 26 V CB 0.875 32.686 31.823 -0.020 0.000 1.010 26 V HN 0.730 nan 8.190 nan 0.000 0.443 27 K N 3.622 124.012 120.400 -0.017 0.000 2.339 27 K HA 0.731 5.051 4.320 -0.000 0.000 0.264 27 K C 0.628 177.216 176.600 -0.020 0.000 0.986 27 K CA -0.443 55.834 56.287 -0.017 0.000 0.866 27 K CB 2.470 34.962 32.500 -0.013 0.000 1.103 27 K HN 0.666 nan 8.250 nan 0.000 0.441 28 G N 2.614 111.400 108.800 -0.023 0.000 2.477 28 G HA2 0.107 4.067 3.960 -0.000 0.000 0.197 28 G HA3 0.107 4.067 3.960 -0.000 0.000 0.197 28 G C -1.542 173.343 174.900 -0.024 0.000 1.860 28 G CA -0.199 44.885 45.100 -0.027 0.000 0.714 28 G HN 0.419 nan 8.290 nan 0.000 0.782 29 P HA 0.086 nan 4.420 nan 0.000 0.236 29 P C 0.563 177.853 177.300 -0.016 0.000 1.177 29 P CA 1.436 64.523 63.100 -0.022 0.000 0.773 29 P CB 0.806 32.491 31.700 -0.024 0.000 0.878 30 K N -1.929 118.461 120.400 -0.016 0.000 1.175 30 K HA -0.038 4.282 4.320 -0.000 0.000 0.076 30 K C 0.890 177.483 176.600 -0.012 0.000 2.460 30 K CA 0.876 57.155 56.287 -0.013 0.000 1.020 30 K CB -1.367 31.126 32.500 -0.011 0.000 2.744 30 K HN 0.086 nan 8.250 nan 0.000 0.330 31 G N 5.716 114.509 108.800 -0.011 0.000 2.384 31 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.289 31 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.289 31 G C 0.684 175.578 174.900 -0.010 0.000 0.823 31 G CA 0.748 45.843 45.100 -0.008 0.000 1.740 31 G HN 0.481 nan 8.290 nan 0.000 0.422 32 E N 3.654 123.850 120.200 -0.007 0.000 2.405 32 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 32 E C 1.034 177.630 176.600 -0.006 0.000 1.149 32 E CA -0.610 55.786 56.400 -0.008 0.000 0.933 32 E CB -0.257 29.439 29.700 -0.006 0.000 1.028 32 E HN 0.564 nan 8.360 nan 0.000 0.487 33 L N 1.980 123.200 121.223 -0.004 0.000 2.931 33 L HA -0.167 4.173 4.340 -0.000 0.000 0.321 33 L C -0.121 176.747 176.870 -0.003 0.000 1.210 33 L CA 0.875 55.714 54.840 -0.001 0.000 0.856 33 L CB 0.439 42.497 42.059 -0.001 0.000 1.164 33 L HN 0.051 nan 8.230 nan 0.000 0.527 34 E N 5.350 125.551 120.200 0.000 0.000 2.014 34 E HA 0.269 4.619 4.350 -0.000 0.000 0.275 34 E C -0.775 175.825 176.600 0.000 0.000 0.997 34 E CA -0.314 56.085 56.400 -0.001 0.000 0.804 34 E CB 1.174 30.874 29.700 0.001 0.000 1.090 34 E HN 0.410 nan 8.360 nan 0.000 0.401 35 V N 2.970 122.883 119.914 -0.003 0.000 2.370 35 V HA 0.352 4.472 4.120 -0.000 0.000 0.279 35 V C -1.931 174.161 176.094 -0.003 0.000 1.029 35 V CA -2.364 59.934 62.300 -0.003 0.000 0.870 35 V CB 0.992 32.811 31.823 -0.008 0.000 0.984 35 V HN 0.400 nan 8.190 nan 0.000 0.451 36 P HA 0.019 nan 4.420 nan 0.000 0.267 36 P C -0.427 176.871 177.300 -0.002 0.000 1.195 36 P CA 0.456 63.557 63.100 0.000 0.000 0.773 36 P CB 1.219 32.921 31.700 0.004 0.000 0.837 37 V N 0.207 120.120 119.914 -0.002 0.000 2.498 37 V HA 0.338 4.458 4.120 -0.000 0.000 0.283 37 V C -0.351 175.741 176.094 -0.004 0.000 1.015 37 V CA -0.616 61.681 62.300 -0.005 0.000 0.867 37 V CB 1.114 32.933 31.823 -0.007 0.000 1.025 37 V HN 0.599 nan 8.190 nan 0.000 0.441 38 S N 7.738 123.435 115.700 -0.005 0.000 2.531 38 S HA 0.440 4.910 4.470 -0.000 0.000 0.279 38 S C -0.575 174.017 174.600 -0.014 0.000 1.305 38 S CA -0.460 57.737 58.200 -0.004 0.000 1.058 38 S CB 1.250 64.448 63.200 -0.004 0.000 0.899 38 S HN 0.840 nan 8.310 nan 0.000 0.493 39 P HA -0.209 nan 4.420 nan 0.000 0.218 39 P C 0.955 178.241 177.300 -0.023 0.000 1.147 39 P CA 1.396 64.492 63.100 -0.008 0.000 0.827 39 P CB 0.071 31.773 31.700 0.004 0.000 0.778 40 E N -0.709 119.462 120.200 -0.050 0.000 2.364 40 E HA 0.012 4.362 4.350 -0.000 0.000 0.196 40 E C 1.922 178.428 176.600 -0.157 0.000 0.990 40 E CA 0.235 56.571 56.400 -0.107 0.000 0.886 40 E CB -0.790 28.816 29.700 -0.156 0.000 0.866 40 E HN 0.216 nan 8.360 nan 0.000 0.493 41 M N 0.847 120.372 119.600 -0.125 0.000 2.115 41 M HA -0.099 4.381 4.480 -0.000 0.000 0.258 41 M C 0.186 176.468 176.300 -0.030 0.000 1.071 41 M CA 1.310 56.565 55.300 -0.075 0.000 1.100 41 M CB -0.540 32.044 32.600 -0.027 0.000 1.292 41 M HN -0.101 nan 8.290 nan 0.000 0.415 42 R N -0.713 119.772 120.500 -0.024 0.000 1.083 42 R HA -0.102 4.238 4.340 -0.000 0.000 0.424 42 R C -1.165 175.132 176.300 -0.004 0.000 1.365 42 R CA 0.196 56.288 56.100 -0.013 0.000 1.384 42 R CB -1.339 28.952 30.300 -0.015 0.000 3.781 42 R HN 0.328 nan 8.270 nan 0.000 0.496 43 V N 0.869 120.778 119.914 -0.009 0.000 3.258 43 V HA 0.713 4.833 4.120 -0.000 0.000 0.299 43 V C -0.728 175.359 176.094 -0.011 0.000 1.376 43 V CA -0.716 61.576 62.300 -0.012 0.000 1.063 43 V CB 2.812 34.621 31.823 -0.024 0.000 1.103 43 V HN 0.609 nan 8.190 nan 0.000 0.451 44 V N 1.711 121.617 119.914 -0.013 0.000 3.040 44 V HA 0.855 4.975 4.120 -0.000 0.000 0.312 44 V C -1.508 174.577 176.094 -0.015 0.000 1.115 44 V CA -0.386 61.907 62.300 -0.012 0.000 0.998 44 V CB 2.455 34.273 31.823 -0.008 0.000 1.042 44 V HN 0.740 nan 8.190 nan 0.000 0.433 45 V N 3.942 123.848 119.914 -0.014 0.000 2.516 45 V HA 0.624 4.744 4.120 -0.000 0.000 0.271 45 V C -0.902 175.185 176.094 -0.012 0.000 0.992 45 V CA -0.481 61.810 62.300 -0.015 0.000 0.857 45 V CB 0.998 32.811 31.823 -0.016 0.000 1.047 45 V HN 0.868 nan 8.190 nan 0.000 0.455 46 E N 2.456 122.650 120.200 -0.011 0.000 2.266 46 E HA 0.707 5.057 4.350 -0.000 0.000 0.268 46 E C 0.368 176.962 176.600 -0.009 0.000 0.879 46 E CA -0.326 56.068 56.400 -0.009 0.000 0.762 46 E CB 1.743 31.439 29.700 -0.007 0.000 1.199 46 E HN 0.581 nan 8.360 nan 0.000 0.422 47 E N 1.259 121.454 120.200 -0.009 0.000 3.414 47 E HA -0.280 4.070 4.350 -0.000 0.000 0.386 47 E C 0.705 177.299 176.600 -0.010 0.000 1.447 47 E CA 1.985 58.380 56.400 -0.009 0.000 1.430 47 E CB -1.374 28.321 29.700 -0.008 0.000 1.533 47 E HN 0.689 nan 8.360 nan 0.000 0.423 48 G N 0.537 109.330 108.800 -0.011 0.000 3.581 48 G HA2 0.381 4.341 3.960 -0.000 0.000 0.248 48 G HA3 0.381 4.341 3.960 -0.000 0.000 0.248 48 G C 0.129 175.020 174.900 -0.015 0.000 1.037 48 G CA 0.513 45.605 45.100 -0.013 0.000 0.902 48 G HN 0.389 nan 8.290 nan 0.000 0.512 49 V N 0.403 120.309 119.914 -0.014 0.000 2.383 49 V HA 0.758 4.878 4.120 -0.000 0.000 0.275 49 V C -0.380 175.704 176.094 -0.017 0.000 1.036 49 V CA -1.157 61.134 62.300 -0.015 0.000 0.889 49 V CB 1.108 32.924 31.823 -0.012 0.000 0.985 49 V HN 0.002 nan 8.190 nan 0.000 0.459 50 V N 4.367 124.267 119.914 -0.022 0.000 2.444 50 V HA 0.760 4.880 4.120 -0.000 0.000 0.294 50 V C -0.069 176.005 176.094 -0.034 0.000 1.022 50 V CA -0.643 61.642 62.300 -0.026 0.000 0.850 50 V CB 1.332 33.137 31.823 -0.030 0.000 0.992 50 V HN 1.050 nan 8.190 nan 0.000 0.426 51 R N 3.512 123.993 120.500 -0.031 0.000 2.599 51 R HA 0.755 5.095 4.340 -0.000 0.000 0.295 51 R C -1.448 174.825 176.300 -0.045 0.000 0.963 51 R CA -0.676 55.401 56.100 -0.037 0.000 0.883 51 R CB 1.899 32.190 30.300 -0.015 0.000 1.171 51 R HN 0.653 nan 8.270 nan 0.000 0.450 52 V N 4.892 124.752 119.914 -0.090 0.000 2.394 52 V HA 0.512 4.632 4.120 -0.000 0.000 0.282 52 V C -0.440 175.679 176.094 0.042 0.000 1.031 52 V CA -0.328 61.913 62.300 -0.097 0.000 0.881 52 V CB 1.194 32.863 31.823 -0.256 0.000 0.982 52 V HN 0.976 nan 8.190 nan 0.000 0.451 53 E N 6.891 127.173 120.200 0.136 0.000 2.254 53 E HA 0.556 4.906 4.350 -0.000 0.000 0.261 53 E C -0.976 175.760 176.600 0.228 0.000 1.051 53 E CA -1.083 55.441 56.400 0.208 0.000 0.902 53 E CB 1.456 31.197 29.700 0.068 0.000 1.168 53 E HN 0.794 nan 8.360 nan 0.000 0.423 54 R N 0.414 120.921 120.500 0.012 0.000 2.407 54 R HA 0.301 4.641 4.340 -0.000 0.000 0.298 54 R C -2.372 173.866 176.300 -0.104 0.000 1.166 54 R CA -1.858 54.120 56.100 -0.203 0.000 1.006 54 R CB 1.047 31.046 30.300 -0.503 0.000 1.145 54 R HN 0.325 nan 8.270 nan 0.000 0.538 55 P HA -0.054 nan 4.420 nan 0.000 0.261 55 P C -0.164 177.227 177.300 0.152 0.000 1.297 55 P CA 0.647 63.739 63.100 -0.013 0.000 0.757 55 P CB 0.409 32.071 31.700 -0.063 0.000 1.149 56 S N 0.071 115.870 115.700 0.165 0.000 3.972 56 S HA 0.171 4.641 4.470 -0.000 0.000 0.272 56 S C -1.130 173.503 174.600 0.055 0.000 1.086 56 S CA 0.299 58.587 58.200 0.146 0.000 1.480 56 S CB -0.201 63.105 63.200 0.176 0.000 1.720 56 S HN 0.223 nan 8.310 nan 0.000 0.340 57 D N -0.004 120.418 120.400 0.037 0.000 2.649 57 D HA 0.040 4.680 4.640 -0.000 0.000 0.507 57 D C 0.342 176.632 176.300 -0.016 0.000 1.091 57 D CA 0.248 54.239 54.000 -0.016 0.000 1.076 57 D CB -0.950 39.830 40.800 -0.034 0.000 1.647 57 D HN 0.570 nan 8.370 nan 0.000 0.356 58 E N 2.736 122.911 120.200 -0.041 0.000 2.718 58 E HA -0.065 4.285 4.350 -0.000 0.000 0.263 58 E C 1.495 178.076 176.600 -0.032 0.000 1.434 58 E CA -0.074 56.289 56.400 -0.061 0.000 1.106 58 E CB 0.931 30.558 29.700 -0.121 0.000 1.029 58 E HN 0.257 nan 8.360 nan 0.000 0.631 59 R N 0.468 120.948 120.500 -0.033 0.000 2.088 59 R HA -0.196 4.144 4.340 -0.000 0.000 0.232 59 R C 2.639 178.948 176.300 0.015 0.000 1.136 59 R CA 1.505 57.600 56.100 -0.008 0.000 0.926 59 R CB -0.839 29.454 30.300 -0.012 0.000 0.837 59 R HN 0.574 nan 8.270 nan 0.000 0.429 60 R N 0.744 121.244 120.500 0.000 0.000 2.122 60 R HA -0.228 4.112 4.340 -0.000 0.000 0.236 60 R C 2.194 178.582 176.300 0.146 0.000 1.129 60 R CA 2.391 58.520 56.100 0.049 0.000 0.925 60 R CB -0.731 29.581 30.300 0.020 0.000 0.850 60 R HN 0.581 nan 8.270 nan 0.000 0.431 61 H N 0.587 119.651 119.070 -0.010 0.000 2.253 61 H HA -0.168 4.388 4.556 0.000 0.000 0.296 61 H C 2.392 177.711 175.328 -0.016 0.000 1.074 61 H CA 1.935 57.972 56.048 -0.019 0.000 1.263 61 H CB -0.144 29.589 29.762 -0.049 0.000 1.363 61 H HN 0.384 nan 8.280 nan 0.000 0.489 62 K N 0.565 121.025 120.400 0.100 0.000 2.052 62 K HA -0.210 4.110 4.320 -0.000 0.000 0.215 62 K C 2.466 179.125 176.600 0.098 0.000 1.053 62 K CA 2.048 58.366 56.287 0.053 0.000 0.934 62 K CB -0.595 31.922 32.500 0.028 0.000 0.717 62 K HN 0.060 nan 8.250 nan 0.000 0.450 63 S N 1.118 116.865 115.700 0.080 0.000 2.353 63 S HA -0.091 4.379 4.470 -0.000 0.000 0.222 63 S C 2.063 176.716 174.600 0.088 0.000 1.035 63 S CA 1.171 59.414 58.200 0.072 0.000 1.025 63 S CB -0.399 62.832 63.200 0.052 0.000 0.902 63 S HN 0.385 nan 8.310 nan 0.000 0.440 64 L N 0.583 121.863 121.223 0.095 0.000 2.103 64 L HA -0.226 4.114 4.340 -0.000 0.000 0.215 64 L C 2.493 179.430 176.870 0.111 0.000 1.080 64 L CA 1.989 56.880 54.840 0.086 0.000 0.764 64 L CB -0.590 41.515 42.059 0.077 0.000 0.890 64 L HN 0.443 nan 8.230 nan 0.000 0.435 65 H N -0.473 118.599 119.070 0.004 0.000 2.261 65 H HA -0.103 4.453 4.556 0.000 0.000 0.301 65 H C 2.113 177.441 175.328 0.000 0.000 1.067 65 H CA 1.620 57.665 56.048 -0.005 0.000 1.297 65 H CB -0.736 29.028 29.762 0.004 0.000 1.377 65 H HN 0.244 nan 8.280 nan 0.000 0.492 66 G N 1.408 110.287 108.800 0.132 0.000 2.556 66 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 66 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 66 G C 1.556 176.462 174.900 0.011 0.000 1.156 66 G CA 1.211 46.339 45.100 0.046 0.000 0.766 66 G HN 0.220 nan 8.290 nan 0.000 0.583 67 L N 0.743 121.982 121.223 0.027 0.000 1.913 67 L HA -0.084 4.256 4.340 -0.000 0.000 0.217 67 L C 3.213 180.078 176.870 -0.009 0.000 1.086 67 L CA 2.396 57.243 54.840 0.012 0.000 0.772 67 L CB -1.866 40.206 42.059 0.022 0.000 0.887 67 L HN 0.302 nan 8.230 nan 0.000 0.432 68 T N 0.608 115.157 114.554 -0.008 0.000 2.701 68 T HA -0.316 4.034 4.350 -0.000 0.000 0.265 68 T C 1.760 176.430 174.700 -0.051 0.000 1.032 68 T CA 2.189 64.275 62.100 -0.024 0.000 1.158 68 T CB -0.581 68.275 68.868 -0.021 0.000 0.854 68 T HN 0.425 nan 8.240 nan 0.000 0.463 69 R N 1.816 122.263 120.500 -0.088 0.000 2.082 69 R HA -0.131 4.209 4.340 -0.000 0.000 0.228 69 R C 2.683 178.944 176.300 -0.064 0.000 1.140 69 R CA 2.139 58.171 56.100 -0.112 0.000 0.920 69 R CB -1.655 28.535 30.300 -0.183 0.000 0.828 69 R HN 0.531 nan 8.270 nan 0.000 0.430 70 T N -0.069 114.458 114.554 -0.045 0.000 2.652 70 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 70 T C 2.093 176.785 174.700 -0.014 0.000 1.039 70 T CA 1.477 63.563 62.100 -0.024 0.000 1.153 70 T CB -0.540 68.323 68.868 -0.010 0.000 0.863 70 T HN 0.299 nan 8.240 nan 0.000 0.428 71 L N 0.287 121.504 121.223 -0.009 0.000 2.056 71 L HA 0.136 4.476 4.340 -0.000 0.000 0.207 71 L C 2.643 179.508 176.870 -0.007 0.000 1.078 71 L CA 1.398 56.237 54.840 -0.000 0.000 0.749 71 L CB -0.273 41.788 42.059 0.003 0.000 0.901 71 L HN 0.322 nan 8.230 nan 0.000 0.433 72 I N -0.674 119.886 120.570 -0.018 0.000 2.439 72 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 72 I C 2.701 178.802 176.117 -0.027 0.000 1.139 72 I CA 0.736 62.024 61.300 -0.021 0.000 1.438 72 I CB -0.717 37.268 38.000 -0.026 0.000 1.085 72 I HN 0.267 nan 8.210 nan 0.000 0.427 73 A N 2.195 124.996 122.820 -0.032 0.000 1.927 73 A HA -0.340 3.980 4.320 -0.000 0.000 0.220 73 A C 2.027 179.589 177.584 -0.036 0.000 1.185 73 A CA 2.701 54.717 52.037 -0.036 0.000 0.639 73 A CB -1.213 17.766 19.000 -0.034 0.000 0.820 73 A HN 0.643 nan 8.150 nan 0.000 0.451 74 N N 0.188 118.874 118.700 -0.024 0.000 2.000 74 N HA -0.136 4.604 4.740 -0.000 0.000 0.198 74 N C 1.778 177.265 175.510 -0.037 0.000 1.057 74 N CA 3.061 56.099 53.050 -0.021 0.000 0.858 74 N CB -0.682 37.814 38.487 0.015 0.000 1.057 74 N HN 0.460 nan 8.380 nan 0.000 0.423 75 A N 0.214 123.021 122.820 -0.022 0.000 1.935 75 A HA -0.318 4.002 4.320 -0.000 0.000 0.224 75 A C 2.570 180.129 177.584 -0.042 0.000 1.324 75 A CA 3.680 55.702 52.037 -0.024 0.000 0.686 75 A CB -1.962 17.027 19.000 -0.019 0.000 0.837 75 A HN 0.737 nan 8.150 nan 0.000 0.481 76 V N -3.007 116.880 119.914 -0.046 0.000 2.221 76 V HA -0.203 3.917 4.120 -0.000 0.000 0.240 76 V C 2.097 178.145 176.094 -0.078 0.000 1.041 76 V CA 2.223 64.491 62.300 -0.053 0.000 0.991 76 V CB -1.115 30.680 31.823 -0.046 0.000 0.634 76 V HN 0.395 nan 8.190 nan 0.000 0.450 77 K N 1.255 121.602 120.400 -0.090 0.000 2.163 77 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 77 K C 2.172 178.660 176.600 -0.187 0.000 1.048 77 K CA 2.097 58.307 56.287 -0.128 0.000 0.928 77 K CB -1.451 30.967 32.500 -0.136 0.000 0.716 77 K HN 0.753 nan 8.250 nan 0.000 0.459 78 G N 1.076 109.757 108.800 -0.198 0.000 2.524 78 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.215 78 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.215 78 G C 1.595 176.416 174.900 -0.132 0.000 1.239 78 G CA 1.850 46.815 45.100 -0.224 0.000 0.798 78 G HN 0.224 nan 8.290 nan 0.000 0.557 79 V N 0.812 120.676 119.914 -0.083 0.000 2.527 79 V HA -0.236 3.884 4.120 -0.000 0.000 0.255 79 V C 2.812 178.870 176.094 -0.060 0.000 1.081 79 V CA 2.671 64.937 62.300 -0.057 0.000 1.092 79 V CB -1.308 30.490 31.823 -0.042 0.000 0.673 79 V HN 0.536 nan 8.190 nan 0.000 0.470 80 S N 0.943 116.598 115.700 -0.076 0.000 2.335 80 S HA -0.142 4.328 4.470 -0.000 0.000 0.216 80 S C 1.547 176.106 174.600 -0.068 0.000 1.032 80 S CA 1.227 59.387 58.200 -0.067 0.000 1.000 80 S CB -0.420 62.738 63.200 -0.071 0.000 0.928 80 S HN 0.681 nan 8.310 nan 0.000 0.434 81 E N 1.639 121.780 120.200 -0.097 0.000 2.551 81 E HA 0.590 4.940 4.350 -0.000 0.000 0.286 81 E C 0.738 177.304 176.600 -0.057 0.000 0.719 81 E CA 0.778 57.132 56.400 -0.077 0.000 1.509 81 E CB -0.552 29.092 29.700 -0.093 0.000 1.531 81 E HN 0.686 nan 8.360 nan 0.000 0.526 82 G N -0.738 108.028 108.800 -0.058 0.000 2.405 82 G HA2 0.158 4.118 3.960 -0.000 0.000 0.312 82 G HA3 0.158 4.118 3.960 -0.000 0.000 0.312 82 G C -1.807 173.135 174.900 0.070 0.000 1.579 82 G CA -0.809 44.290 45.100 -0.002 0.000 0.933 82 G HN 0.249 nan 8.290 nan 0.000 0.628 83 Y N 2.823 123.113 120.300 -0.016 0.000 2.627 83 Y HA 0.425 4.975 4.550 -0.000 0.000 0.347 83 Y C 0.908 176.800 175.900 -0.013 0.000 1.099 83 Y CA -0.374 57.719 58.100 -0.012 0.000 1.408 83 Y CB 0.783 39.236 38.460 -0.011 0.000 1.247 83 Y HN 0.470 nan 8.280 nan 0.000 0.506 84 S N 6.005 121.895 115.700 0.317 0.000 2.452 84 S HA 0.196 4.666 4.470 -0.000 0.000 0.284 84 S C -0.539 174.061 174.600 0.001 0.000 1.171 84 S CA -0.896 57.364 58.200 0.100 0.000 1.064 84 S CB 0.464 63.718 63.200 0.090 0.000 0.967 84 S HN 0.699 nan 8.310 nan 0.000 0.484 85 K N 4.074 124.432 120.400 -0.070 0.000 2.276 85 K HA 0.201 4.521 4.320 -0.000 0.000 0.285 85 K C -0.368 176.217 176.600 -0.025 0.000 1.062 85 K CA -0.472 55.756 56.287 -0.097 0.000 0.918 85 K CB 0.473 32.908 32.500 -0.108 0.000 1.055 85 K HN 0.517 nan 8.250 nan 0.000 0.477 86 E N 4.185 124.380 120.200 -0.009 0.000 2.290 86 E HA 0.187 4.537 4.350 -0.000 0.000 0.277 86 E C -0.920 175.686 176.600 0.009 0.000 1.035 86 E CA -0.143 56.264 56.400 0.012 0.000 0.873 86 E CB 0.960 30.674 29.700 0.024 0.000 1.029 86 E HN 0.565 nan 8.360 nan 0.000 0.419 87 L N 3.787 125.012 121.223 0.004 0.000 2.466 87 L HA 0.471 4.811 4.340 -0.000 0.000 0.258 87 L C -1.567 175.281 176.870 -0.036 0.000 0.973 87 L CA -0.685 54.146 54.840 -0.015 0.000 0.826 87 L CB 1.985 44.032 42.059 -0.019 0.000 1.372 87 L HN 0.427 nan 8.230 nan 0.000 0.409 88 L N 4.989 126.171 121.223 -0.068 0.000 2.342 88 L HA 0.510 4.850 4.340 -0.000 0.000 0.276 88 L C -0.778 176.014 176.870 -0.130 0.000 0.997 88 L CA -0.720 54.070 54.840 -0.083 0.000 0.838 88 L CB 1.567 43.584 42.059 -0.070 0.000 1.224 88 L HN 0.630 nan 8.230 nan 0.000 0.416 89 I N 6.709 127.166 120.570 -0.189 0.000 2.529 89 I HA 0.336 4.506 4.170 -0.000 0.000 0.284 89 I C -0.622 175.259 176.117 -0.394 0.000 1.082 89 I CA 0.231 61.308 61.300 -0.371 0.000 1.406 89 I CB 0.444 38.032 38.000 -0.686 0.000 1.405 89 I HN 0.614 nan 8.210 nan 0.000 0.548 90 K N 6.029 126.239 120.400 -0.316 0.000 2.571 90 K HA 0.735 5.055 4.320 -0.000 0.000 0.252 90 K C -1.349 175.202 176.600 -0.081 0.000 0.956 90 K CA -0.455 55.718 56.287 -0.191 0.000 0.822 90 K CB 1.232 33.647 32.500 -0.141 0.000 1.286 90 K HN 0.950 nan 8.250 nan 0.000 0.439 91 G N 3.804 112.633 108.800 0.049 0.000 2.219 91 G HA2 0.175 4.135 3.960 -0.000 0.000 0.304 91 G HA3 0.175 4.135 3.960 -0.000 0.000 0.304 91 G C 0.448 175.456 174.900 0.181 0.000 1.712 91 G CA -0.725 44.436 45.100 0.102 0.000 0.905 91 G HN 0.505 nan 8.290 nan 0.000 0.706 92 I N 0.694 121.321 120.570 0.094 0.000 2.290 92 I HA -0.194 3.976 4.170 -0.000 0.000 0.253 92 I C 1.966 178.119 176.117 0.061 0.000 1.112 92 I CA 1.969 63.310 61.300 0.069 0.000 1.377 92 I CB 0.090 38.115 38.000 0.042 0.000 1.060 92 I HN 0.541 nan 8.210 nan 0.000 0.428 93 G N 0.137 108.982 108.800 0.075 0.000 2.922 93 G HA2 0.417 4.377 3.960 -0.000 0.000 0.335 93 G HA3 0.417 4.377 3.960 -0.000 0.000 0.335 93 G C -0.964 173.970 174.900 0.057 0.000 1.016 93 G CA -0.086 45.011 45.100 -0.006 0.000 1.306 93 G HN 0.338 nan 8.290 nan 0.000 0.465 94 Y N 0.834 121.064 120.300 -0.116 0.000 2.705 94 Y HA 0.582 5.132 4.550 0.000 0.000 0.367 94 Y C -1.942 173.918 175.900 -0.067 0.000 1.211 94 Y CA -1.440 56.603 58.100 -0.095 0.000 1.375 94 Y CB 0.665 39.088 38.460 -0.062 0.000 1.404 94 Y HN 0.419 nan 8.280 nan 0.000 0.514 95 R N 2.685 122.669 120.500 -0.859 0.000 2.808 95 R HA 1.011 5.351 4.340 -0.000 0.000 0.272 95 R C -1.500 174.564 176.300 -0.392 0.000 0.995 95 R CA -0.537 55.052 56.100 -0.851 0.000 0.917 95 R CB 2.196 32.284 30.300 -0.354 0.000 1.217 95 R HN 1.255 nan 8.270 nan 0.000 0.471 96 A N 1.007 123.708 122.820 -0.198 0.000 2.555 96 A HA 0.785 5.105 4.320 -0.000 0.000 0.297 96 A C -1.522 176.060 177.584 -0.004 0.000 1.060 96 A CA -0.591 51.477 52.037 0.051 0.000 0.710 96 A CB 1.638 20.849 19.000 0.352 0.000 1.282 96 A HN 0.561 nan 8.150 nan 0.000 0.399 97 R N 2.519 123.000 120.500 -0.033 0.000 2.604 97 R HA 0.363 4.703 4.340 -0.000 0.000 0.261 97 R C -0.367 175.894 176.300 -0.065 0.000 1.080 97 R CA -0.804 55.275 56.100 -0.035 0.000 0.917 97 R CB 1.124 31.399 30.300 -0.042 0.000 1.252 97 R HN 0.783 nan 8.270 nan 0.000 0.456 98 L N 2.965 124.172 121.223 -0.028 0.000 2.042 98 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 98 L C 0.968 177.818 176.870 -0.035 0.000 1.076 98 L CA 2.381 57.209 54.840 -0.019 0.000 0.749 98 L CB -0.097 42.026 42.059 0.106 0.000 0.893 98 L HN 0.737 nan 8.230 nan 0.000 0.432 99 V N -1.896 118.009 119.914 -0.014 0.000 1.160 99 V HA -0.394 3.726 4.120 -0.000 0.000 0.052 99 V C 1.165 177.272 176.094 0.022 0.000 2.172 99 V CA 1.491 63.782 62.300 -0.014 0.000 3.045 99 V CB -2.258 29.539 31.823 -0.044 0.000 1.429 99 V HN 0.784 nan 8.190 nan 0.000 1.021 100 G N -1.262 107.577 108.800 0.066 0.000 3.426 100 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.196 100 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.196 100 G C 0.003 175.006 174.900 0.171 0.000 1.763 100 G CA 0.043 45.199 45.100 0.093 0.000 1.210 100 G HN 0.646 nan 8.290 nan 0.000 0.472 101 R N 0.862 121.476 120.500 0.189 0.000 2.672 101 R HA 0.748 5.088 4.340 -0.000 0.000 0.228 101 R C -0.021 176.461 176.300 0.305 0.000 1.501 101 R CA 0.711 56.997 56.100 0.310 0.000 1.514 101 R CB 0.466 30.860 30.300 0.158 0.000 1.489 101 R HN 1.364 nan 8.270 nan 0.000 0.747 102 A N 0.203 123.127 122.820 0.172 0.000 3.963 102 A HA 0.701 5.021 4.320 -0.000 0.000 0.283 102 A C -1.832 175.383 177.584 -0.616 0.000 1.085 102 A CA -0.413 51.559 52.037 -0.108 0.000 0.591 102 A CB 0.841 19.803 19.000 -0.063 0.000 1.632 102 A HN 0.085 nan 8.150 nan 0.000 0.761 103 L N 0.849 121.855 121.223 -0.363 0.000 2.492 103 L HA 0.397 4.737 4.340 -0.000 0.000 0.258 103 L C 1.045 177.797 176.870 -0.197 0.000 1.028 103 L CA -0.173 54.447 54.840 -0.366 0.000 0.900 103 L CB 0.934 42.848 42.059 -0.242 0.000 1.191 103 L HN 0.790 nan 8.230 nan 0.000 0.459 104 E N 2.729 122.820 120.200 -0.182 0.000 1.969 104 E HA -0.113 4.237 4.350 -0.000 0.000 0.222 104 E C 0.200 176.759 176.600 -0.068 0.000 0.996 104 E CA 1.166 57.500 56.400 -0.110 0.000 0.886 104 E CB -0.094 29.550 29.700 -0.093 0.000 0.810 104 E HN 0.511 nan 8.360 nan 0.000 0.545 105 L N -1.172 120.039 121.223 -0.021 0.000 0.722 105 L HA -0.205 4.135 4.340 -0.000 0.000 0.359 105 L C -0.536 176.348 176.870 0.023 0.000 1.004 105 L CA 0.564 55.429 54.840 0.041 0.000 1.220 105 L CB -1.351 40.714 42.059 0.010 0.000 0.106 105 L HN 0.271 nan 8.230 nan 0.000 0.138 106 T N 2.067 116.645 114.554 0.040 0.000 4.111 106 T HA 0.455 4.805 4.350 -0.000 0.000 0.346 106 T C -0.109 174.540 174.700 -0.085 0.000 0.893 106 T CA 0.221 62.326 62.100 0.009 0.000 1.011 106 T CB 1.697 70.575 68.868 0.016 0.000 1.094 106 T HN 0.908 nan 8.240 nan 0.000 0.467 107 V N 2.098 121.927 119.914 -0.143 0.000 5.404 107 V HA 0.448 4.568 4.120 -0.000 0.000 0.891 107 V C 0.621 176.577 176.094 -0.231 0.000 2.510 107 V CA 0.685 62.818 62.300 -0.278 0.000 4.281 107 V CB 0.009 31.777 31.823 -0.091 0.000 0.729 107 V HN 0.889 nan 8.190 nan 0.000 0.663 108 G N -0.492 108.204 108.800 -0.174 0.000 3.441 108 G HA2 0.271 4.231 3.960 -0.000 0.000 0.263 108 G HA3 0.271 4.231 3.960 -0.000 0.000 0.263 108 G C 0.389 175.325 174.900 0.059 0.000 1.014 108 G CA -0.040 45.050 45.100 -0.016 0.000 0.833 108 G HN 0.522 nan 8.290 nan 0.000 0.514 109 F N 0.699 120.588 119.950 -0.100 0.000 3.100 109 F HA -0.197 4.330 4.527 -0.000 0.000 0.283 109 F C 1.116 176.764 175.800 -0.253 0.000 0.900 109 F CA 1.131 59.019 58.000 -0.186 0.000 1.010 109 F CB -1.731 37.208 39.000 -0.102 0.000 1.029 109 F HN 0.237 nan 8.300 nan 0.000 0.637 110 S N -1.306 114.288 115.700 -0.178 0.000 2.619 110 S HA 0.157 4.627 4.470 -0.000 0.000 0.179 110 S C 0.799 175.414 174.600 0.025 0.000 0.810 110 S CA -0.089 58.047 58.200 -0.106 0.000 0.898 110 S CB -0.656 62.549 63.200 0.008 0.000 1.650 110 S HN 0.437 nan 8.310 nan 0.000 0.554 111 H N 0.399 119.466 119.070 -0.004 0.000 2.539 111 H HA 0.012 4.568 4.556 -0.000 0.000 0.295 111 H C -1.932 173.380 175.328 -0.026 0.000 1.092 111 H CA 0.530 56.558 56.048 -0.033 0.000 1.185 111 H CB -2.568 27.159 29.762 -0.059 0.000 1.343 111 H HN 0.390 nan 8.280 nan 0.000 0.577 112 P HA -0.031 nan 4.420 nan 0.000 0.255 112 P C 0.116 177.437 177.300 0.034 0.000 1.173 112 P CA 0.443 63.579 63.100 0.061 0.000 0.780 112 P CB 0.966 32.700 31.700 0.057 0.000 0.758 113 V N 4.095 124.008 119.914 -0.001 0.000 2.991 113 V HA 0.005 4.125 4.120 -0.000 0.000 0.355 113 V C 1.031 177.101 176.094 -0.040 0.000 1.384 113 V CA -0.496 61.795 62.300 -0.015 0.000 1.171 113 V CB 1.009 32.822 31.823 -0.018 0.000 1.190 113 V HN 0.384 nan 8.190 nan 0.000 0.540 114 V N 1.905 121.799 119.914 -0.033 0.000 2.450 114 V HA 0.098 4.218 4.120 -0.000 0.000 0.264 114 V C 0.438 176.517 176.094 -0.024 0.000 0.996 114 V CA 1.275 63.554 62.300 -0.035 0.000 1.138 114 V CB 0.730 32.542 31.823 -0.019 0.000 1.051 114 V HN 0.273 nan 8.190 nan 0.000 0.470 115 V N 6.107 125.994 119.914 -0.045 0.000 3.859 115 V HA 0.724 4.844 4.120 -0.000 0.000 0.277 115 V C -0.016 176.105 176.094 0.045 0.000 1.173 115 V CA -0.022 62.272 62.300 -0.010 0.000 0.872 115 V CB 1.996 33.795 31.823 -0.040 0.000 1.240 115 V HN 1.067 nan 8.190 nan 0.000 0.437 116 E N 1.319 121.594 120.200 0.126 0.000 2.390 116 E HA 0.409 4.759 4.350 -0.000 0.000 0.280 116 E C -3.231 173.553 176.600 0.307 0.000 0.992 116 E CA -2.126 54.389 56.400 0.192 0.000 0.790 116 E CB 1.788 31.550 29.700 0.104 0.000 1.248 116 E HN 0.379 nan 8.360 nan 0.000 0.447 117 P HA 0.302 nan 4.420 nan 0.000 0.297 117 P C -2.064 175.222 177.300 -0.023 0.000 1.342 117 P CA -1.333 61.781 63.100 0.023 0.000 0.801 117 P CB 1.629 33.106 31.700 -0.372 0.000 0.920 118 P HA -0.170 nan 4.420 nan 0.000 0.201 118 P C 0.712 177.988 177.300 -0.040 0.000 1.046 118 P CA 1.784 64.877 63.100 -0.011 0.000 0.942 118 P CB 0.376 32.074 31.700 -0.003 0.000 0.733 119 E N -1.986 118.179 120.200 -0.057 0.000 3.339 119 E HA 0.171 4.521 4.350 -0.000 0.000 0.226 119 E C 2.131 178.684 176.600 -0.078 0.000 1.165 119 E CA 0.575 56.941 56.400 -0.057 0.000 0.883 119 E CB -1.305 28.377 29.700 -0.030 0.000 3.249 119 E HN 0.153 nan 8.360 nan 0.000 0.568 120 G N 2.340 111.109 108.800 -0.052 0.000 2.631 120 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.221 120 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.221 120 G C 0.923 175.770 174.900 -0.090 0.000 1.095 120 G CA 0.393 45.465 45.100 -0.047 0.000 0.727 120 G HN 0.267 nan 8.290 nan 0.000 0.587 121 I N 1.975 122.458 120.570 -0.145 0.000 2.576 121 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 121 I C -0.591 175.259 176.117 -0.444 0.000 1.126 121 I CA 0.089 61.228 61.300 -0.268 0.000 1.362 121 I CB 0.288 38.111 38.000 -0.296 0.000 1.419 121 I HN -0.136 nan 8.210 nan 0.000 0.533 122 T N 7.480 121.813 114.554 -0.369 0.000 2.856 122 T HA 0.488 4.838 4.350 -0.000 0.000 0.283 122 T C -0.629 173.894 174.700 -0.295 0.000 1.008 122 T CA -0.238 61.658 62.100 -0.339 0.000 0.997 122 T CB 0.992 69.782 68.868 -0.130 0.000 0.992 122 T HN 0.222 nan 8.240 nan 0.000 0.454 123 F N 2.097 122.051 119.950 0.007 0.000 2.408 123 F HA 0.522 5.049 4.527 -0.000 0.000 0.344 123 F C 0.630 176.435 175.800 0.008 0.000 1.112 123 F CA -1.276 56.728 58.000 0.006 0.000 1.096 123 F CB 0.917 39.920 39.000 0.006 0.000 1.129 123 F HN 0.410 nan 8.300 nan 0.000 0.486 124 E N 1.658 121.981 120.200 0.206 0.000 2.182 124 E HA 0.419 4.769 4.350 -0.000 0.000 0.258 124 E C -0.320 176.335 176.600 0.092 0.000 0.879 124 E CA -0.371 56.098 56.400 0.115 0.000 0.754 124 E CB 1.543 31.290 29.700 0.077 0.000 1.162 124 E HN 0.358 nan 8.360 nan 0.000 0.419 125 V N 2.251 122.211 119.914 0.076 0.000 3.342 125 V HA 0.137 4.257 4.120 -0.000 0.000 0.322 125 V C -1.783 174.340 176.094 0.049 0.000 1.370 125 V CA -0.711 61.624 62.300 0.059 0.000 1.170 125 V CB -0.645 31.205 31.823 0.046 0.000 1.101 125 V HN 0.578 nan 8.190 nan 0.000 0.442 126 P HA 0.102 nan 4.420 nan 0.000 0.235 126 P C 0.130 177.451 177.300 0.034 0.000 1.670 126 P CA 1.006 64.126 63.100 0.035 0.000 1.017 126 P CB 0.585 32.303 31.700 0.030 0.000 1.945 127 E N 0.713 120.937 120.200 0.040 0.000 2.324 127 E HA 0.033 4.383 4.350 -0.000 0.000 0.279 127 E C -1.428 175.203 176.600 0.053 0.000 1.081 127 E CA 0.327 56.754 56.400 0.044 0.000 2.045 127 E CB -1.009 28.720 29.700 0.048 0.000 2.820 127 E HN 0.312 nan 8.360 nan 0.000 1.085 128 P HA 0.166 nan 4.420 nan 0.000 0.255 128 P C 0.924 178.332 177.300 0.180 0.000 1.248 128 P CA 0.770 63.956 63.100 0.143 0.000 0.807 128 P CB 0.132 31.944 31.700 0.187 0.000 1.150 129 T N 0.457 115.108 114.554 0.161 0.000 2.680 129 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 129 T C 1.088 175.794 174.700 0.010 0.000 1.033 129 T CA 1.303 63.463 62.100 0.101 0.000 1.152 129 T CB -0.284 68.624 68.868 0.068 0.000 0.859 129 T HN 0.294 nan 8.240 nan 0.000 0.452 130 R N 0.371 120.882 120.500 0.019 0.000 2.312 130 R HA 0.636 4.976 4.340 -0.000 0.000 0.311 130 R C -1.283 175.024 176.300 0.012 0.000 1.004 130 R CA -0.269 55.831 56.100 -0.000 0.000 0.902 130 R CB 1.713 32.017 30.300 0.008 0.000 1.073 130 R HN 0.026 nan 8.270 nan 0.000 0.457 131 V N 3.832 123.744 119.914 -0.004 0.000 2.872 131 V HA 0.319 4.439 4.120 -0.000 0.000 0.257 131 V C -1.272 174.822 176.094 0.000 0.000 1.698 131 V CA -0.725 61.584 62.300 0.014 0.000 0.913 131 V CB 1.883 33.723 31.823 0.028 0.000 1.269 131 V HN 0.965 nan 8.190 nan 0.000 0.463 132 R N 3.819 124.340 120.500 0.035 0.000 3.452 132 R HA 0.810 5.150 4.340 -0.000 0.000 0.260 132 R C -2.049 174.313 176.300 0.103 0.000 1.023 132 R CA -0.318 55.809 56.100 0.045 0.000 0.877 132 R CB 1.281 31.597 30.300 0.025 0.000 1.574 132 R HN 0.964 nan 8.270 nan 0.000 0.409 133 V N 0.383 120.347 119.914 0.083 0.000 3.159 133 V HA 0.698 4.818 4.120 -0.000 0.000 0.308 133 V C -1.192 174.912 176.094 0.016 0.000 1.190 133 V CA -0.032 62.317 62.300 0.083 0.000 1.037 133 V CB 2.474 34.358 31.823 0.102 0.000 1.060 133 V HN 1.098 nan 8.190 nan 0.000 0.437 134 S N 2.276 117.967 115.700 -0.015 0.000 2.532 134 S HA 0.909 5.379 4.470 -0.000 0.000 0.301 134 S C 0.022 174.599 174.600 -0.038 0.000 1.083 134 S CA 0.139 58.333 58.200 -0.011 0.000 1.025 134 S CB 1.842 65.042 63.200 -0.001 0.000 1.056 134 S HN 1.362 nan 8.310 nan 0.000 0.494 135 G N 0.893 109.692 108.800 -0.001 0.000 2.665 135 G HA2 0.631 4.591 3.960 -0.000 0.000 0.204 135 G HA3 0.631 4.591 3.960 -0.000 0.000 0.204 135 G C 0.343 175.274 174.900 0.052 0.000 1.883 135 G CA 0.197 45.295 45.100 -0.004 0.000 0.734 135 G HN 1.392 nan 8.290 nan 0.000 0.811 136 I N -1.860 118.788 120.570 0.130 0.000 3.794 136 I HA 0.030 4.200 4.170 -0.000 0.000 0.243 136 I C -1.273 174.960 176.117 0.193 0.000 1.026 136 I CA 0.242 61.628 61.300 0.143 0.000 1.464 136 I CB -0.425 37.607 38.000 0.053 0.000 2.304 136 I HN 0.304 nan 8.210 nan 0.000 0.468 137 D N 3.550 124.021 120.400 0.118 0.000 2.470 137 D HA 0.125 4.765 4.640 -0.000 0.000 0.226 137 D C 1.200 177.569 176.300 0.117 0.000 1.196 137 D CA 0.349 54.413 54.000 0.106 0.000 0.979 137 D CB 0.782 41.611 40.800 0.048 0.000 1.059 137 D HN 0.327 nan 8.370 nan 0.000 0.515 138 K N 2.698 123.252 120.400 0.257 0.000 2.148 138 K HA -0.402 3.918 4.320 -0.000 0.000 0.213 138 K C 1.606 178.211 176.600 0.008 0.000 1.050 138 K CA 2.332 58.715 56.287 0.159 0.000 0.932 138 K CB 0.093 32.808 32.500 0.358 0.000 0.717 138 K HN 0.686 nan 8.250 nan 0.000 0.462 139 Q N 0.726 120.546 119.800 0.034 0.000 1.946 139 Q HA -0.204 4.136 4.340 -0.000 0.000 0.199 139 Q C 2.056 178.051 176.000 -0.008 0.000 0.979 139 Q CA 1.581 57.389 55.803 0.009 0.000 0.834 139 Q CB -0.611 28.138 28.738 0.017 0.000 0.899 139 Q HN 0.383 nan 8.270 nan 0.000 0.431 140 K N 0.956 121.357 120.400 0.001 0.000 2.211 140 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 140 K C 1.893 178.481 176.600 -0.020 0.000 1.047 140 K CA 1.611 57.894 56.287 -0.005 0.000 0.935 140 K CB -0.303 32.198 32.500 0.001 0.000 0.728 140 K HN 0.159 nan 8.250 nan 0.000 0.452 141 V N 1.830 121.720 119.914 -0.040 0.000 2.255 141 V HA -0.127 3.993 4.120 -0.000 0.000 0.243 141 V C 2.708 178.751 176.094 -0.084 0.000 1.038 141 V CA 2.059 64.314 62.300 -0.075 0.000 1.008 141 V CB -1.141 30.596 31.823 -0.143 0.000 0.645 141 V HN 0.648 nan 8.190 nan 0.000 0.449 142 G N -0.811 107.924 108.800 -0.108 0.000 2.469 142 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 142 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 142 G C 1.445 176.320 174.900 -0.041 0.000 1.136 142 G CA 1.188 46.238 45.100 -0.084 0.000 0.759 142 G HN 0.581 nan 8.290 nan 0.000 0.562 143 Q N -0.293 119.489 119.800 -0.031 0.000 1.921 143 Q HA -0.095 4.245 4.340 -0.000 0.000 0.208 143 Q C 2.848 178.845 176.000 -0.005 0.000 0.994 143 Q CA 1.778 57.573 55.803 -0.014 0.000 0.857 143 Q CB -0.666 28.066 28.738 -0.010 0.000 0.925 143 Q HN 0.279 nan 8.270 nan 0.000 0.421 144 V N 1.390 121.304 119.914 -0.000 0.000 2.313 144 V HA -0.380 3.740 4.120 -0.000 0.000 0.253 144 V C 2.312 178.420 176.094 0.024 0.000 1.070 144 V CA 1.982 64.294 62.300 0.019 0.000 1.057 144 V CB -1.294 30.546 31.823 0.027 0.000 0.653 144 V HN 0.526 nan 8.190 nan 0.000 0.450 145 A N -0.048 122.778 122.820 0.010 0.000 1.869 145 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 145 A C 2.476 180.064 177.584 0.007 0.000 1.203 145 A CA 2.980 55.024 52.037 0.011 0.000 0.638 145 A CB -1.179 17.817 19.000 -0.006 0.000 0.831 145 A HN 0.685 nan 8.150 nan 0.000 0.450 146 A N 0.201 123.023 122.820 0.005 0.000 1.859 146 A HA -0.343 3.977 4.320 -0.000 0.000 0.218 146 A C 1.823 179.406 177.584 -0.002 0.000 1.209 146 A CA 2.553 54.592 52.037 0.004 0.000 0.639 146 A CB -1.271 17.728 19.000 -0.001 0.000 0.835 146 A HN 0.648 nan 8.150 nan 0.000 0.450 147 N N -0.226 118.476 118.700 0.002 0.000 2.112 147 N HA -0.241 4.499 4.740 -0.000 0.000 0.200 147 N C 1.594 177.101 175.510 -0.005 0.000 1.011 147 N CA 2.019 55.071 53.050 0.003 0.000 0.891 147 N CB -0.496 38.000 38.487 0.015 0.000 1.060 147 N HN 0.630 nan 8.380 nan 0.000 0.478 148 I N 0.550 121.119 120.570 -0.002 0.000 2.142 148 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 148 I C 2.579 178.665 176.117 -0.051 0.000 1.078 148 I CA 1.143 62.430 61.300 -0.021 0.000 1.343 148 I CB -0.109 37.883 38.000 -0.013 0.000 1.046 148 I HN 0.171 nan 8.210 nan 0.000 0.405 149 R N 1.123 121.587 120.500 -0.059 0.000 2.122 149 R HA -0.279 4.061 4.340 -0.000 0.000 0.236 149 R C 2.266 178.506 176.300 -0.099 0.000 1.129 149 R CA 2.294 58.331 56.100 -0.105 0.000 0.925 149 R CB -0.773 29.492 30.300 -0.059 0.000 0.850 149 R HN 0.471 nan 8.270 nan 0.000 0.431 150 A N 1.563 124.350 122.820 -0.054 0.000 1.863 150 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 150 A C 1.375 178.934 177.584 -0.042 0.000 1.233 150 A CA 1.491 53.504 52.037 -0.041 0.000 0.655 150 A CB -0.995 17.993 19.000 -0.020 0.000 0.839 150 A HN 0.529 nan 8.150 nan 0.000 0.454 151 I N 0.894 121.446 120.570 -0.031 0.000 2.996 151 I HA 0.066 4.236 4.170 -0.000 0.000 0.285 151 I C 0.798 176.893 176.117 -0.037 0.000 1.173 151 I CA 0.564 61.850 61.300 -0.023 0.000 1.396 151 I CB -1.685 36.306 38.000 -0.015 0.000 1.470 151 I HN 0.507 nan 8.210 nan 0.000 0.586 152 R N 5.859 126.341 120.500 -0.030 0.000 1.299 152 R HA -0.250 4.090 4.340 -0.000 0.000 0.403 152 R C 0.425 176.670 176.300 -0.091 0.000 1.341 152 R CA 1.483 57.562 56.100 -0.034 0.000 1.321 152 R CB -0.055 30.238 30.300 -0.013 0.000 3.692 152 R HN 0.905 nan 8.270 nan 0.000 0.479 153 K N 2.693 123.022 120.400 -0.118 0.000 2.387 153 K HA 0.038 4.358 4.320 -0.000 0.000 0.166 153 K C -2.402 174.047 176.600 -0.251 0.000 2.438 153 K CA 0.262 56.377 56.287 -0.287 0.000 1.319 153 K CB -0.377 31.914 32.500 -0.348 0.000 2.710 153 K HN 0.486 nan 8.250 nan 0.000 0.450 154 P HA -0.024 nan 4.420 nan 0.000 0.271 154 P C -0.123 177.181 177.300 0.007 0.000 1.212 154 P CA 1.654 64.724 63.100 -0.051 0.000 0.788 154 P CB 0.435 32.130 31.700 -0.009 0.000 0.865 155 S N -2.894 112.757 115.700 -0.082 0.000 4.636 155 S HA 0.142 4.612 4.470 -0.000 0.000 0.044 155 S C 0.238 174.408 174.600 -0.717 0.000 0.860 155 S CA -0.038 58.032 58.200 -0.217 0.000 0.895 155 S CB -1.496 61.759 63.200 0.092 0.000 0.432 155 S HN 0.651 nan 8.310 nan 0.000 0.796 156 A N 1.799 124.164 122.820 -0.759 0.000 2.898 156 A HA 0.529 4.849 4.320 -0.000 0.000 0.288 156 A C 0.660 177.769 177.584 -0.792 0.000 1.771 156 A CA 0.923 52.603 52.037 -0.595 0.000 1.383 156 A CB -1.457 17.384 19.000 -0.264 0.000 1.028 156 A HN 1.945 nan 8.150 nan 0.000 0.595 157 Y N -3.030 117.334 120.300 0.106 0.000 3.397 157 Y HA 0.097 4.647 4.550 -0.000 0.000 0.368 157 Y C -0.475 175.561 175.900 0.227 0.000 0.970 157 Y CA -0.616 57.541 58.100 0.094 0.000 0.953 157 Y CB -1.235 37.236 38.460 0.019 0.000 1.246 157 Y HN 0.574 nan 8.280 nan 0.000 0.449 158 H N 1.206 120.550 119.070 0.457 0.000 3.159 158 H HA 0.498 5.054 4.556 0.000 0.000 0.313 158 H C -1.285 174.163 175.328 0.201 0.000 1.071 158 H CA -0.996 55.256 56.048 0.339 0.000 1.451 158 H CB 1.609 31.623 29.762 0.419 0.000 2.075 158 H HN 0.322 nan 8.280 nan 0.000 0.443 159 E N 2.421 122.699 120.200 0.128 0.000 2.283 159 E HA 0.397 4.747 4.350 -0.000 0.000 0.267 159 E C -0.550 176.112 176.600 0.104 0.000 1.045 159 E CA -0.457 55.996 56.400 0.088 0.000 0.884 159 E CB 1.071 30.745 29.700 -0.043 0.000 1.106 159 E HN 0.672 nan 8.360 nan 0.000 0.408 160 K N 1.139 121.629 120.400 0.150 0.000 2.659 160 K HA 0.163 4.483 4.320 -0.000 0.000 0.179 160 K C -1.108 175.584 176.600 0.153 0.000 1.661 160 K CA 0.187 56.554 56.287 0.133 0.000 0.651 160 K CB -0.753 31.827 32.500 0.132 0.000 1.319 160 K HN 0.609 nan 8.250 nan 0.000 0.380 161 G N 0.799 109.763 108.800 0.272 0.000 2.921 161 G HA2 0.573 4.533 3.960 -0.000 0.000 0.291 161 G HA3 0.573 4.533 3.960 -0.000 0.000 0.291 161 G C -1.491 173.468 174.900 0.099 0.000 1.370 161 G CA -0.860 44.321 45.100 0.136 0.000 0.847 161 G HN 0.222 nan 8.290 nan 0.000 0.532 162 I N -0.517 119.852 120.570 -0.335 0.000 2.392 162 I HA 0.728 4.898 4.170 -0.000 0.000 0.295 162 I C -1.545 174.146 176.117 -0.711 0.000 0.985 162 I CA -0.982 60.125 61.300 -0.322 0.000 1.221 162 I CB 1.099 38.931 38.000 -0.280 0.000 1.366 162 I HN 0.403 nan 8.210 nan 0.000 0.467 163 Y N 6.579 126.592 120.300 -0.480 0.000 2.421 163 Y HA 0.329 4.879 4.550 -0.000 0.000 0.339 163 Y C 0.142 175.539 175.900 -0.838 0.000 0.996 163 Y CA -0.968 56.553 58.100 -0.966 0.000 1.046 163 Y CB 0.788 38.722 38.460 -0.876 0.000 1.226 163 Y HN 0.608 nan 8.280 nan 0.000 0.445 164 Y N 1.237 121.562 120.300 0.042 0.000 1.566 164 Y HA -0.313 4.237 4.550 0.000 0.000 0.126 164 Y C 2.103 178.022 175.900 0.032 0.000 0.732 164 Y CA 1.594 59.702 58.100 0.013 0.000 0.599 164 Y CB -1.455 37.008 38.460 0.006 0.000 0.670 164 Y HN 0.535 nan 8.280 nan 0.000 0.718 165 A N -0.148 122.842 122.820 0.283 0.000 1.975 165 A HA 0.409 4.729 4.320 -0.000 0.000 0.215 165 A C 1.605 179.245 177.584 0.093 0.000 1.170 165 A CA 0.932 53.056 52.037 0.145 0.000 0.656 165 A CB -0.866 18.229 19.000 0.158 0.000 0.821 165 A HN 1.627 nan 8.150 nan 0.000 0.449 166 G N 0.653 109.570 108.800 0.195 0.000 2.978 166 G HA2 0.011 3.971 3.960 -0.000 0.000 0.193 166 G HA3 0.011 3.971 3.960 -0.000 0.000 0.193 166 G C -0.767 174.301 174.900 0.279 0.000 1.038 166 G CA -0.329 44.791 45.100 0.033 0.000 1.103 166 G HN 0.258 nan 8.290 nan 0.000 0.574 167 E N 0.572 121.215 120.200 0.738 0.000 2.459 167 E HA 0.112 4.462 4.350 -0.000 0.000 0.264 167 E C -1.190 175.528 176.600 0.197 0.000 1.055 167 E CA -1.707 54.902 56.400 0.350 0.000 0.957 167 E CB 0.341 30.162 29.700 0.201 0.000 0.952 167 E HN 0.195 nan 8.360 nan 0.000 0.448 168 P HA -0.167 nan 4.420 nan 0.000 0.226 168 P C -0.138 177.177 177.300 0.024 0.000 1.139 168 P CA 0.937 64.056 63.100 0.032 0.000 0.777 168 P CB -0.380 31.334 31.700 0.023 0.000 0.757 169 V N -3.192 116.767 119.914 0.076 0.000 5.881 169 V HA -0.306 3.814 4.120 -0.000 0.000 0.192 169 V C 0.436 176.545 176.094 0.025 0.000 0.719 169 V CA 0.187 62.534 62.300 0.078 0.000 0.660 169 V CB -1.947 29.875 31.823 -0.002 0.000 0.675 169 V HN 0.285 nan 8.190 nan 0.000 0.401 170 R N 4.113 124.629 120.500 0.027 0.000 2.502 170 R HA 0.523 4.863 4.340 -0.000 0.000 0.292 170 R C -0.138 176.159 176.300 -0.005 0.000 0.998 170 R CA 0.039 56.145 56.100 0.010 0.000 1.056 170 R CB 0.258 30.564 30.300 0.010 0.000 0.939 170 R HN 0.852 nan 8.270 nan 0.000 0.411 171 L N 4.230 125.456 121.223 0.004 0.000 2.408 171 L HA 0.509 4.849 4.340 -0.000 0.000 0.268 171 L C -0.720 176.180 176.870 0.048 0.000 0.986 171 L CA -1.272 53.575 54.840 0.012 0.000 0.820 171 L CB 2.058 44.132 42.059 0.026 0.000 1.303 171 L HN 0.456 nan 8.230 nan 0.000 0.411 172 K N 3.144 123.592 120.400 0.079 0.000 2.164 172 K HA 0.538 4.858 4.320 -0.000 0.000 0.258 172 K C -2.294 174.382 176.600 0.127 0.000 0.951 172 K CA -1.752 54.592 56.287 0.096 0.000 0.844 172 K CB 0.955 33.511 32.500 0.095 0.000 1.099 172 K HN 0.235 nan 8.250 nan 0.000 0.435 173 P HA -0.086 nan 4.420 nan 0.000 0.271 173 P C 0.063 177.387 177.300 0.040 0.000 1.212 173 P CA 0.132 63.272 63.100 0.066 0.000 0.788 173 P CB 0.674 32.400 31.700 0.042 0.000 0.865 174 G N 0.409 109.208 108.800 -0.003 0.000 2.680 174 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.224 174 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.224 174 G C 1.042 175.901 174.900 -0.068 0.000 1.454 174 G CA 0.326 45.376 45.100 -0.082 0.000 0.900 174 G HN 0.565 nan 8.290 nan 0.000 0.570 175 K N 0.077 120.447 120.400 -0.049 0.000 2.780 175 K HA 0.511 4.831 4.320 -0.000 0.000 0.169 175 K C -0.035 176.554 176.600 -0.018 0.000 1.121 175 K CA 0.491 56.756 56.287 -0.037 0.000 1.272 175 K CB 0.088 32.571 32.500 -0.029 0.000 1.772 175 K HN 0.212 nan 8.250 nan 0.000 0.475 176 A N 0.705 123.519 122.820 -0.010 0.000 3.082 176 A HA 0.569 4.889 4.320 -0.000 0.000 0.328 176 A C -0.523 177.062 177.584 0.002 0.000 1.089 176 A CA 0.029 52.064 52.037 -0.003 0.000 0.802 176 A CB 0.627 19.624 19.000 -0.005 0.000 1.138 176 A HN 0.721 nan 8.150 nan 0.000 0.474 177 G N 0.000 108.804 108.800 0.007 0.000 5.446 177 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 177 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 177 G CA 0.000 45.106 45.100 0.011 0.000 0.502 177 G HN 0.000 nan 8.290 nan 0.000 0.925