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 2hgj_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 0.000 176.133 176.117 0.027 0.000 1.063 4 I CA 0.000 61.321 61.300 0.035 0.000 1.566 4 I CB 0.000 38.020 38.000 0.032 0.000 1.214 5 G N 1.489 110.309 108.800 0.033 0.000 2.965 5 G HA2 0.570 4.530 3.960 -0.000 0.000 0.301 5 G HA3 0.570 4.530 3.960 -0.000 0.000 0.301 5 G C -0.585 174.323 174.900 0.012 0.000 1.878 5 G CA -0.026 45.081 45.100 0.011 0.000 0.828 5 G HN 0.230 nan 8.290 nan 0.000 0.435 6 R N 1.442 121.925 120.500 -0.028 0.000 2.447 6 R HA 0.048 4.388 4.340 -0.000 0.000 0.160 6 R C 0.275 176.357 176.300 -0.363 0.000 0.549 6 R CA 0.688 56.751 56.100 -0.062 0.000 0.767 6 R CB -1.165 29.210 30.300 0.125 0.000 1.247 6 R HN 0.774 nan 8.270 nan 0.000 0.535 7 L N -3.108 117.913 121.223 -0.336 0.000 3.888 7 L HA 0.670 5.010 4.340 -0.000 0.000 0.369 7 L C -2.175 174.576 176.870 -0.198 0.000 1.200 7 L CA -0.901 53.666 54.840 -0.456 0.000 1.268 7 L CB 1.025 42.712 42.059 -0.620 0.000 1.573 7 L HN -0.176 nan 8.230 nan 0.000 0.632 8 P HA 0.435 nan 4.420 nan 0.000 0.280 8 P C -0.648 176.619 177.300 -0.054 0.000 1.386 8 P CA 0.551 63.610 63.100 -0.068 0.000 0.899 8 P CB 1.329 33.001 31.700 -0.047 0.000 1.098 9 I N 5.673 126.215 120.570 -0.047 0.000 2.802 9 I HA 0.415 4.585 4.170 -0.000 0.000 0.298 9 I C -2.613 173.486 176.117 -0.029 0.000 1.176 9 I CA -2.768 58.510 61.300 -0.037 0.000 1.025 9 I CB 3.693 41.669 38.000 -0.040 0.000 1.243 9 I HN 0.088 nan 8.210 nan 0.000 0.424 10 P HA 0.162 nan 4.420 nan 0.000 0.300 10 P C -0.611 176.675 177.300 -0.022 0.000 1.326 10 P CA -0.439 62.648 63.100 -0.021 0.000 0.844 10 P CB 2.576 34.265 31.700 -0.019 0.000 0.992 11 V N 5.805 125.707 119.914 -0.020 0.000 2.812 11 V HA 0.179 4.299 4.120 -0.000 0.000 0.344 11 V C -1.656 174.427 176.094 -0.019 0.000 1.244 11 V CA -2.309 59.979 62.300 -0.020 0.000 1.447 11 V CB -0.246 31.567 31.823 -0.018 0.000 1.534 11 V HN 0.517 nan 8.190 nan 0.000 0.590 12 P HA 0.016 nan 4.420 nan 0.000 0.293 12 P C 0.469 177.758 177.300 -0.018 0.000 1.285 12 P CA 0.580 63.669 63.100 -0.018 0.000 0.775 12 P CB 0.291 31.980 31.700 -0.018 0.000 1.351 13 K N -3.837 116.552 120.400 -0.017 0.000 3.529 13 K HA -0.188 4.132 4.320 -0.000 0.000 0.313 13 K C 0.819 177.410 176.600 -0.014 0.000 1.316 13 K CA 2.183 58.460 56.287 -0.017 0.000 0.988 13 K CB -2.811 29.676 32.500 -0.021 0.000 1.252 13 K HN 0.903 nan 8.250 nan 0.000 0.438 14 G N -0.511 108.281 108.800 -0.013 0.000 2.176 14 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.252 14 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.252 14 G C 0.319 175.212 174.900 -0.011 0.000 1.024 14 G CA 0.274 45.368 45.100 -0.011 0.000 0.755 14 G HN 1.447 nan 8.290 nan 0.000 0.507 15 V N 0.529 120.435 119.914 -0.014 0.000 2.681 15 V HA 0.394 4.514 4.120 -0.000 0.000 0.306 15 V C 1.206 177.293 176.094 -0.012 0.000 1.077 15 V CA 1.297 63.588 62.300 -0.015 0.000 1.224 15 V CB 1.336 33.148 31.823 -0.018 0.000 0.879 15 V HN 1.299 nan 8.190 nan 0.000 0.494 16 S N 5.802 121.495 115.700 -0.011 0.000 3.919 16 S HA 0.167 4.637 4.470 -0.000 0.000 0.245 16 S C -0.281 174.314 174.600 -0.008 0.000 1.344 16 S CA -0.091 58.104 58.200 -0.008 0.000 0.896 16 S CB 0.070 63.266 63.200 -0.007 0.000 1.557 16 S HN 1.284 nan 8.310 nan 0.000 0.468 17 V N 6.272 126.181 119.914 -0.009 0.000 2.258 17 V HA 0.486 4.606 4.120 -0.000 0.000 0.258 17 V C -0.349 175.741 176.094 -0.007 0.000 1.121 17 V CA -0.290 62.005 62.300 -0.009 0.000 0.942 17 V CB 0.332 32.148 31.823 -0.012 0.000 1.170 17 V HN 0.816 nan 8.190 nan 0.000 0.487 18 E N 6.554 126.751 120.200 -0.005 0.000 2.256 18 E HA 0.336 4.686 4.350 -0.000 0.000 0.268 18 E C -0.772 175.827 176.600 -0.002 0.000 0.877 18 E CA -0.680 55.718 56.400 -0.004 0.000 0.757 18 E CB 2.040 31.738 29.700 -0.003 0.000 1.183 18 E HN 0.581 nan 8.360 nan 0.000 0.418 19 V N 1.753 121.666 119.914 -0.002 0.000 2.572 19 V HA 0.657 4.777 4.120 -0.000 0.000 0.291 19 V C 0.387 176.481 176.094 -0.000 0.000 1.039 19 V CA 0.409 62.709 62.300 -0.001 0.000 1.055 19 V CB 0.064 31.886 31.823 -0.001 0.000 0.969 19 V HN 0.871 nan 8.190 nan 0.000 0.482 20 A N 5.784 128.605 122.820 0.001 0.000 3.847 20 A HA 0.886 5.206 4.320 -0.000 0.000 0.152 20 A C -1.974 175.611 177.584 0.002 0.000 1.527 20 A CA -0.573 51.465 52.037 0.001 0.000 1.022 20 A CB 0.083 19.084 19.000 0.002 0.000 1.715 20 A HN 0.860 nan 8.150 nan 0.000 0.650 21 P HA 0.362 nan 4.420 nan 0.000 0.212 21 P C 0.268 177.570 177.300 0.004 0.000 1.860 21 P CA 0.716 63.818 63.100 0.003 0.000 1.135 21 P CB 0.226 31.928 31.700 0.003 0.000 1.801 22 G N 1.971 110.773 108.800 0.004 0.000 2.213 22 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.226 22 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.226 22 G C 0.171 175.074 174.900 0.006 0.000 0.992 22 G CA -0.558 44.545 45.100 0.005 0.000 0.632 22 G HN 0.509 nan 8.290 nan 0.000 0.511 23 R N 0.043 120.546 120.500 0.005 0.000 2.628 23 R HA 0.627 4.967 4.340 -0.000 0.000 0.288 23 R C -0.315 175.987 176.300 0.004 0.000 0.980 23 R CA -0.313 55.790 56.100 0.006 0.000 0.891 23 R CB 2.037 32.340 30.300 0.006 0.000 1.188 23 R HN 0.741 nan 8.270 nan 0.000 0.450 24 V N 1.603 121.520 119.914 0.004 0.000 2.406 24 V HA 0.353 4.473 4.120 -0.000 0.000 0.272 24 V C 0.018 176.113 176.094 0.002 0.000 1.043 24 V CA -0.480 61.821 62.300 0.002 0.000 0.915 24 V CB 1.001 32.824 31.823 0.001 0.000 0.988 24 V HN 0.688 nan 8.190 nan 0.000 0.466 25 K N 5.686 126.086 120.400 0.001 0.000 2.253 25 K HA 0.567 4.887 4.320 -0.000 0.000 0.277 25 K C -1.374 175.226 176.600 -0.001 0.000 1.053 25 K CA -0.598 55.689 56.287 0.001 0.000 0.892 25 K CB 1.488 33.988 32.500 0.001 0.000 1.102 25 K HN 0.668 nan 8.250 nan 0.000 0.469 26 V N 6.039 125.952 119.914 -0.001 0.000 2.293 26 V HA 0.233 4.353 4.120 -0.000 0.000 0.275 26 V C -0.760 175.331 176.094 -0.005 0.000 1.021 26 V CA -0.746 61.550 62.300 -0.005 0.000 0.815 26 V CB 0.915 32.734 31.823 -0.007 0.000 1.025 26 V HN 0.742 nan 8.190 nan 0.000 0.448 27 K N 3.368 123.764 120.400 -0.006 0.000 2.235 27 K HA 0.748 5.068 4.320 -0.000 0.000 0.266 27 K C 0.790 177.384 176.600 -0.010 0.000 0.980 27 K CA -0.294 55.989 56.287 -0.006 0.000 0.849 27 K CB 2.286 34.784 32.500 -0.004 0.000 1.098 27 K HN 0.649 nan 8.250 nan 0.000 0.445 28 G N 2.489 111.282 108.800 -0.011 0.000 2.553 28 G HA2 0.075 4.035 3.960 -0.000 0.000 0.190 28 G HA3 0.075 4.035 3.960 -0.000 0.000 0.190 28 G C -1.556 173.337 174.900 -0.013 0.000 1.217 28 G CA 0.106 45.197 45.100 -0.015 0.000 0.654 28 G HN 0.513 nan 8.290 nan 0.000 0.727 29 P HA 0.220 nan 4.420 nan 0.000 0.225 29 P C 0.851 178.150 177.300 -0.001 0.000 1.142 29 P CA 1.185 64.281 63.100 -0.006 0.000 0.894 29 P CB 1.394 33.090 31.700 -0.007 0.000 0.895 30 K N -0.251 120.150 120.400 0.002 0.000 3.095 30 K HA 0.140 4.460 4.320 -0.000 0.000 0.220 30 K C 0.646 177.250 176.600 0.006 0.000 1.926 30 K CA 0.771 57.061 56.287 0.005 0.000 1.367 30 K CB -0.012 32.493 32.500 0.009 0.000 2.243 30 K HN 0.003 nan 8.250 nan 0.000 0.554 31 G N 4.052 112.858 108.800 0.010 0.000 2.355 31 G HA2 0.168 4.128 3.960 -0.000 0.000 0.276 31 G HA3 0.168 4.128 3.960 -0.000 0.000 0.276 31 G C 0.019 174.923 174.900 0.008 0.000 1.198 31 G CA -0.279 44.828 45.100 0.011 0.000 0.876 31 G HN 0.383 nan 8.290 nan 0.000 0.478 32 E N 4.245 124.449 120.200 0.006 0.000 2.676 32 E HA -0.024 4.326 4.350 -0.000 0.000 0.318 32 E C 0.569 177.173 176.600 0.007 0.000 1.514 32 E CA -0.559 55.844 56.400 0.004 0.000 1.667 32 E CB 0.018 29.720 29.700 0.003 0.000 1.336 32 E HN 0.488 nan 8.360 nan 0.000 0.492 33 L N 2.077 123.305 121.223 0.009 0.000 2.769 33 L HA -0.150 4.190 4.340 -0.000 0.000 0.293 33 L C 0.059 176.936 176.870 0.012 0.000 1.224 33 L CA 0.688 55.536 54.840 0.014 0.000 0.906 33 L CB 0.406 42.476 42.059 0.017 0.000 1.193 33 L HN 0.240 nan 8.230 nan 0.000 0.488 34 E N 5.936 126.144 120.200 0.014 0.000 2.052 34 E HA 0.208 4.558 4.350 -0.000 0.000 0.283 34 E C -0.656 175.952 176.600 0.014 0.000 1.071 34 E CA -0.244 56.163 56.400 0.012 0.000 0.851 34 E CB 0.975 30.682 29.700 0.012 0.000 1.066 34 E HN 0.441 nan 8.360 nan 0.000 0.396 35 V N 2.544 122.464 119.914 0.011 0.000 2.311 35 V HA 0.289 4.409 4.120 -0.000 0.000 0.275 35 V C -1.948 174.152 176.094 0.010 0.000 1.022 35 V CA -2.431 59.876 62.300 0.012 0.000 0.830 35 V CB 0.851 32.680 31.823 0.009 0.000 1.012 35 V HN 0.387 nan 8.190 nan 0.000 0.452 36 P HA 0.011 nan 4.420 nan 0.000 0.271 36 P C -0.383 176.924 177.300 0.011 0.000 1.212 36 P CA 0.538 63.646 63.100 0.012 0.000 0.788 36 P CB 1.099 32.808 31.700 0.015 0.000 0.865 37 V N -1.215 118.705 119.914 0.011 0.000 2.655 37 V HA 0.498 4.618 4.120 -0.000 0.000 0.301 37 V C -0.716 175.384 176.094 0.009 0.000 1.082 37 V CA -0.575 61.731 62.300 0.009 0.000 0.899 37 V CB 1.656 33.483 31.823 0.005 0.000 1.014 37 V HN 0.623 nan 8.190 nan 0.000 0.429 38 S N 6.076 121.782 115.700 0.009 0.000 2.617 38 S HA 0.673 5.143 4.470 -0.000 0.000 0.283 38 S C -1.041 173.560 174.600 0.002 0.000 1.189 38 S CA -1.106 57.100 58.200 0.012 0.000 1.036 38 S CB 1.752 64.963 63.200 0.019 0.000 1.014 38 S HN 0.860 nan 8.310 nan 0.000 0.522 39 P HA -0.184 nan 4.420 nan 0.000 0.216 39 P C 1.021 178.315 177.300 -0.009 0.000 1.150 39 P CA 1.333 64.435 63.100 0.004 0.000 0.843 39 P CB 0.069 31.777 31.700 0.013 0.000 0.787 40 E N 0.315 120.501 120.200 -0.023 0.000 2.166 40 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 40 E C 2.050 178.573 176.600 -0.127 0.000 0.967 40 E CA 0.536 56.895 56.400 -0.068 0.000 0.840 40 E CB -1.202 28.456 29.700 -0.069 0.000 0.795 40 E HN 0.205 nan 8.360 nan 0.000 0.470 41 M N 0.798 120.317 119.600 -0.135 0.000 2.706 41 M HA -0.197 4.283 4.480 -0.000 0.000 0.266 41 M C 0.253 176.519 176.300 -0.057 0.000 1.060 41 M CA 1.857 57.091 55.300 -0.111 0.000 1.070 41 M CB -0.880 31.696 32.600 -0.041 0.000 1.241 41 M HN -0.040 nan 8.290 nan 0.000 0.488 42 R N -0.872 119.612 120.500 -0.028 0.000 1.113 42 R HA -0.080 4.260 4.340 -0.000 0.000 0.421 42 R C -1.207 175.095 176.300 0.002 0.000 1.359 42 R CA 0.178 56.270 56.100 -0.013 0.000 1.299 42 R CB -1.360 28.928 30.300 -0.019 0.000 3.643 42 R HN 0.376 nan 8.270 nan 0.000 0.496 43 V N 1.506 121.422 119.914 0.003 0.000 3.206 43 V HA 0.755 4.875 4.120 -0.000 0.000 0.305 43 V C -0.615 175.480 176.094 0.001 0.000 1.257 43 V CA -0.705 61.598 62.300 0.006 0.000 1.057 43 V CB 2.840 34.665 31.823 0.003 0.000 1.075 43 V HN 0.581 nan 8.190 nan 0.000 0.443 44 V N 1.521 121.435 119.914 -0.000 0.000 3.001 44 V HA 0.871 4.991 4.120 -0.000 0.000 0.314 44 V C -1.548 174.542 176.094 -0.006 0.000 1.099 44 V CA -0.337 61.961 62.300 -0.003 0.000 0.989 44 V CB 2.352 34.175 31.823 -0.001 0.000 1.040 44 V HN 0.668 nan 8.190 nan 0.000 0.434 45 V N 5.046 124.956 119.914 -0.006 0.000 2.637 45 V HA 0.579 4.699 4.120 -0.000 0.000 0.274 45 V C -1.268 174.822 176.094 -0.007 0.000 1.004 45 V CA -0.574 61.721 62.300 -0.008 0.000 0.894 45 V CB 1.387 33.205 31.823 -0.009 0.000 1.046 45 V HN 0.883 nan 8.190 nan 0.000 0.467 46 E N 2.630 122.825 120.200 -0.007 0.000 2.234 46 E HA 0.617 4.967 4.350 -0.000 0.000 0.266 46 E C 0.468 177.064 176.600 -0.007 0.000 0.877 46 E CA -0.600 55.796 56.400 -0.006 0.000 0.758 46 E CB 2.279 31.976 29.700 -0.005 0.000 1.170 46 E HN 0.674 nan 8.360 nan 0.000 0.415 47 E N 1.572 121.768 120.200 -0.006 0.000 4.072 47 E HA -0.324 4.026 4.350 -0.000 0.000 0.199 47 E C 0.700 177.295 176.600 -0.008 0.000 1.247 47 E CA 2.114 58.510 56.400 -0.007 0.000 2.229 47 E CB -1.242 28.454 29.700 -0.006 0.000 1.859 47 E HN 0.675 nan 8.360 nan 0.000 0.321 48 G N 0.217 109.012 108.800 -0.009 0.000 3.738 48 G HA2 0.367 4.327 3.960 -0.000 0.000 0.241 48 G HA3 0.367 4.327 3.960 -0.000 0.000 0.241 48 G C -0.057 174.835 174.900 -0.012 0.000 1.068 48 G CA 0.394 45.487 45.100 -0.011 0.000 0.899 48 G HN 0.417 nan 8.290 nan 0.000 0.519 49 V N 0.572 120.479 119.914 -0.011 0.000 2.407 49 V HA 0.770 4.890 4.120 -0.000 0.000 0.278 49 V C -0.170 175.915 176.094 -0.014 0.000 1.037 49 V CA -1.222 61.071 62.300 -0.013 0.000 0.900 49 V CB 0.999 32.816 31.823 -0.010 0.000 0.983 49 V HN 0.300 nan 8.190 nan 0.000 0.459 50 V N 2.626 122.529 119.914 -0.018 0.000 2.407 50 V HA 0.855 4.975 4.120 -0.000 0.000 0.291 50 V C -0.238 175.840 176.094 -0.027 0.000 1.018 50 V CA -0.754 61.534 62.300 -0.021 0.000 0.842 50 V CB 1.140 32.949 31.823 -0.023 0.000 0.996 50 V HN 1.067 nan 8.190 nan 0.000 0.426 51 R N 3.460 123.946 120.500 -0.023 0.000 2.621 51 R HA 0.753 5.093 4.340 -0.000 0.000 0.292 51 R C -1.391 174.895 176.300 -0.022 0.000 0.969 51 R CA -0.708 55.375 56.100 -0.028 0.000 0.887 51 R CB 1.915 32.208 30.300 -0.012 0.000 1.180 51 R HN 0.856 nan 8.270 nan 0.000 0.450 52 V N 3.752 123.635 119.914 -0.051 0.000 2.407 52 V HA 0.541 4.661 4.120 -0.000 0.000 0.278 52 V C -0.733 175.452 176.094 0.152 0.000 1.037 52 V CA -0.443 61.850 62.300 -0.011 0.000 0.900 52 V CB 1.353 33.114 31.823 -0.104 0.000 0.983 52 V HN 0.829 nan 8.190 nan 0.000 0.459 53 E N 5.322 125.621 120.200 0.166 0.000 2.318 53 E HA 0.473 4.823 4.350 -0.000 0.000 0.265 53 E C -0.168 176.473 176.600 0.069 0.000 1.069 53 E CA -0.391 56.100 56.400 0.152 0.000 0.893 53 E CB 0.731 30.450 29.700 0.033 0.000 1.076 53 E HN 0.765 nan 8.360 nan 0.000 0.414 54 R N 1.210 121.643 120.500 -0.110 0.000 2.564 54 R HA 0.326 4.666 4.340 -0.000 0.000 0.282 54 R C -2.176 173.998 176.300 -0.210 0.000 1.573 54 R CA -1.428 54.447 56.100 -0.375 0.000 1.588 54 R CB 0.477 30.428 30.300 -0.581 0.000 1.154 54 R HN 0.202 nan 8.270 nan 0.000 0.606 55 P HA -0.105 nan 4.420 nan 0.000 0.278 55 P C -0.273 177.031 177.300 0.007 0.000 1.366 55 P CA 0.858 63.891 63.100 -0.113 0.000 0.750 55 P CB 0.198 31.809 31.700 -0.149 0.000 1.271 56 S N -0.038 115.681 115.700 0.032 0.000 2.614 56 S HA 0.189 4.659 4.470 -0.000 0.000 0.271 56 S C -1.957 172.689 174.600 0.078 0.000 1.053 56 S CA -0.221 58.051 58.200 0.121 0.000 0.969 56 S CB 0.031 63.395 63.200 0.274 0.000 1.218 56 S HN 0.206 nan 8.310 nan 0.000 0.470 57 D N 1.139 121.576 120.400 0.062 0.000 3.256 57 D HA 0.196 4.836 4.640 -0.000 0.000 0.332 57 D C -0.054 176.252 176.300 0.009 0.000 1.327 57 D CA -0.273 53.740 54.000 0.022 0.000 0.735 57 D CB 0.116 40.916 40.800 0.001 0.000 1.280 57 D HN 0.613 nan 8.370 nan 0.000 0.572 58 E N 0.743 120.941 120.200 -0.004 0.000 2.302 58 E HA 0.256 4.606 4.350 -0.000 0.000 0.255 58 E C 1.335 177.921 176.600 -0.024 0.000 1.099 58 E CA -0.545 55.826 56.400 -0.049 0.000 0.929 58 E CB 1.608 31.228 29.700 -0.134 0.000 1.203 58 E HN 0.168 nan 8.360 nan 0.000 0.459 59 R N 0.604 121.086 120.500 -0.030 0.000 2.080 59 R HA -0.148 4.192 4.340 -0.000 0.000 0.236 59 R C 2.251 178.554 176.300 0.006 0.000 1.137 59 R CA 1.032 57.127 56.100 -0.008 0.000 0.943 59 R CB -0.726 29.565 30.300 -0.014 0.000 0.846 59 R HN 0.420 nan 8.270 nan 0.000 0.431 60 R N 0.918 121.404 120.500 -0.024 0.000 2.094 60 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 60 R C 2.074 178.432 176.300 0.096 0.000 1.137 60 R CA 2.246 58.347 56.100 0.002 0.000 0.943 60 R CB -0.696 29.569 30.300 -0.058 0.000 0.850 60 R HN 0.590 nan 8.270 nan 0.000 0.433 61 H N 0.638 119.696 119.070 -0.020 0.000 2.256 61 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 61 H C 2.337 177.649 175.328 -0.026 0.000 1.071 61 H CA 1.853 57.879 56.048 -0.037 0.000 1.280 61 H CB -0.042 29.676 29.762 -0.074 0.000 1.370 61 H HN 0.301 nan 8.280 nan 0.000 0.490 62 K N 0.472 120.938 120.400 0.109 0.000 2.071 62 K HA -0.238 4.082 4.320 -0.000 0.000 0.217 62 K C 2.427 179.095 176.600 0.114 0.000 1.054 62 K CA 2.054 58.390 56.287 0.082 0.000 0.937 62 K CB -0.721 31.815 32.500 0.059 0.000 0.719 62 K HN 0.066 nan 8.250 nan 0.000 0.454 63 S N 1.214 116.966 115.700 0.087 0.000 2.351 63 S HA -0.096 4.374 4.470 -0.000 0.000 0.220 63 S C 2.039 176.697 174.600 0.096 0.000 1.035 63 S CA 1.244 59.490 58.200 0.077 0.000 1.031 63 S CB -0.434 62.798 63.200 0.054 0.000 0.928 63 S HN 0.390 nan 8.310 nan 0.000 0.433 64 L N 0.659 121.943 121.223 0.102 0.000 2.113 64 L HA -0.288 4.052 4.340 -0.000 0.000 0.221 64 L C 2.494 179.438 176.870 0.125 0.000 1.084 64 L CA 2.158 57.057 54.840 0.099 0.000 0.787 64 L CB -0.618 41.504 42.059 0.105 0.000 0.893 64 L HN 0.474 nan 8.230 nan 0.000 0.440 65 H N -0.476 118.601 119.070 0.011 0.000 2.253 65 H HA -0.132 4.424 4.556 -0.000 0.000 0.296 65 H C 2.042 177.372 175.328 0.002 0.000 1.074 65 H CA 1.674 57.720 56.048 -0.004 0.000 1.263 65 H CB -0.824 28.940 29.762 0.003 0.000 1.363 65 H HN 0.305 nan 8.280 nan 0.000 0.489 66 G N 1.433 110.310 108.800 0.128 0.000 2.505 66 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 66 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 66 G C 1.633 176.544 174.900 0.019 0.000 1.145 66 G CA 1.118 46.239 45.100 0.035 0.000 0.761 66 G HN 0.222 nan 8.290 nan 0.000 0.571 67 L N 0.805 122.053 121.223 0.041 0.000 1.899 67 L HA -0.085 4.255 4.340 -0.000 0.000 0.220 67 L C 3.190 180.071 176.870 0.019 0.000 1.091 67 L CA 2.380 57.238 54.840 0.030 0.000 0.781 67 L CB -1.839 40.243 42.059 0.039 0.000 0.886 67 L HN 0.280 nan 8.230 nan 0.000 0.430 68 T N 0.600 115.171 114.554 0.028 0.000 2.718 68 T HA -0.296 4.054 4.350 -0.000 0.000 0.266 68 T C 1.756 176.453 174.700 -0.004 0.000 1.033 68 T CA 2.077 64.187 62.100 0.017 0.000 1.151 68 T CB -0.524 68.361 68.868 0.027 0.000 0.853 68 T HN 0.422 nan 8.240 nan 0.000 0.466 69 R N 1.897 122.382 120.500 -0.026 0.000 2.082 69 R HA -0.112 4.228 4.340 -0.000 0.000 0.228 69 R C 2.682 178.959 176.300 -0.038 0.000 1.140 69 R CA 2.067 58.131 56.100 -0.061 0.000 0.920 69 R CB -1.703 28.515 30.300 -0.136 0.000 0.828 69 R HN 0.504 nan 8.270 nan 0.000 0.430 70 T N 0.014 114.551 114.554 -0.028 0.000 2.759 70 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 70 T C 1.977 176.677 174.700 -0.001 0.000 1.042 70 T CA 1.324 63.416 62.100 -0.013 0.000 1.140 70 T CB -0.431 68.434 68.868 -0.003 0.000 0.864 70 T HN 0.337 nan 8.240 nan 0.000 0.455 71 L N 1.064 122.289 121.223 0.004 0.000 1.961 71 L HA 0.029 4.369 4.340 -0.000 0.000 0.210 71 L C 2.516 179.391 176.870 0.008 0.000 1.072 71 L CA 1.727 56.575 54.840 0.013 0.000 0.749 71 L CB -0.555 41.513 42.059 0.015 0.000 0.889 71 L HN 0.179 nan 8.230 nan 0.000 0.432 72 I N 0.556 121.127 120.570 0.001 0.000 2.286 72 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 72 I C 2.832 178.943 176.117 -0.010 0.000 1.115 72 I CA 1.268 62.566 61.300 -0.003 0.000 1.392 72 I CB -2.131 35.865 38.000 -0.006 0.000 1.065 72 I HN 0.467 nan 8.210 nan 0.000 0.418 73 A N 2.307 125.118 122.820 -0.015 0.000 1.881 73 A HA -0.386 3.934 4.320 -0.000 0.000 0.219 73 A C 2.142 179.714 177.584 -0.021 0.000 1.215 73 A CA 2.962 54.986 52.037 -0.021 0.000 0.648 73 A CB -1.504 17.483 19.000 -0.021 0.000 0.832 73 A HN 0.631 nan 8.150 nan 0.000 0.455 74 N N -0.155 118.540 118.700 -0.008 0.000 2.002 74 N HA -0.154 4.586 4.740 -0.000 0.000 0.199 74 N C 1.755 177.254 175.510 -0.019 0.000 1.067 74 N CA 3.408 56.457 53.050 -0.001 0.000 0.870 74 N CB -0.711 37.801 38.487 0.041 0.000 1.073 74 N HN 0.651 nan 8.380 nan 0.000 0.432 75 A N -0.220 122.600 122.820 0.001 0.000 1.913 75 A HA -0.351 3.969 4.320 -0.000 0.000 0.236 75 A C 2.524 180.093 177.584 -0.024 0.000 1.760 75 A CA 3.997 56.032 52.037 -0.002 0.000 0.740 75 A CB -1.983 17.018 19.000 0.001 0.000 0.847 75 A HN 0.647 nan 8.150 nan 0.000 0.508 76 V N -2.612 117.284 119.914 -0.029 0.000 2.221 76 V HA -0.192 3.928 4.120 -0.000 0.000 0.242 76 V C 2.307 178.363 176.094 -0.062 0.000 1.041 76 V CA 2.077 64.354 62.300 -0.038 0.000 0.995 76 V CB -1.185 30.619 31.823 -0.031 0.000 0.635 76 V HN 0.447 nan 8.190 nan 0.000 0.448 77 K N 1.644 122.002 120.400 -0.071 0.000 2.127 77 K HA -0.231 4.089 4.320 -0.000 0.000 0.212 77 K C 2.048 178.559 176.600 -0.149 0.000 1.050 77 K CA 2.204 58.431 56.287 -0.098 0.000 0.929 77 K CB -1.336 31.103 32.500 -0.101 0.000 0.715 77 K HN 0.654 nan 8.250 nan 0.000 0.457 78 G N 0.879 109.574 108.800 -0.174 0.000 2.701 78 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.215 78 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.215 78 G C 1.569 176.391 174.900 -0.129 0.000 1.297 78 G CA 2.312 47.277 45.100 -0.225 0.000 0.807 78 G HN 0.242 nan 8.290 nan 0.000 0.608 79 V N 0.660 120.531 119.914 -0.071 0.000 2.409 79 V HA -0.285 3.835 4.120 -0.000 0.000 0.261 79 V C 2.856 178.922 176.094 -0.047 0.000 1.099 79 V CA 3.033 65.307 62.300 -0.043 0.000 1.100 79 V CB -1.570 30.236 31.823 -0.027 0.000 0.677 79 V HN 0.654 nan 8.190 nan 0.000 0.460 80 S N 0.871 116.535 115.700 -0.061 0.000 2.344 80 S HA -0.235 4.235 4.470 -0.000 0.000 0.217 80 S C 1.616 176.182 174.600 -0.057 0.000 1.033 80 S CA 1.652 59.820 58.200 -0.054 0.000 1.017 80 S CB -0.461 62.703 63.200 -0.060 0.000 0.941 80 S HN 0.758 nan 8.310 nan 0.000 0.430 81 E N 0.667 120.815 120.200 -0.087 0.000 2.226 81 E HA 0.512 4.862 4.350 -0.000 0.000 0.238 81 E C 1.771 178.340 176.600 -0.053 0.000 0.859 81 E CA 0.724 57.079 56.400 -0.074 0.000 1.114 81 E CB -0.381 29.256 29.700 -0.104 0.000 1.184 81 E HN 0.580 nan 8.360 nan 0.000 0.517 82 G N -2.259 106.501 108.800 -0.068 0.000 4.339 82 G HA2 0.067 4.027 3.960 -0.000 0.000 0.163 82 G HA3 0.067 4.027 3.960 -0.000 0.000 0.163 82 G C -0.921 174.029 174.900 0.084 0.000 1.118 82 G CA -0.017 45.086 45.100 0.005 0.000 1.022 82 G HN 0.300 nan 8.290 nan 0.000 0.337 83 Y N 0.300 120.608 120.300 0.014 0.000 2.618 83 Y HA 0.193 4.743 4.550 -0.000 0.000 0.238 83 Y C -0.737 175.176 175.900 0.022 0.000 2.106 83 Y CA -0.040 58.069 58.100 0.016 0.000 1.437 83 Y CB -0.375 38.094 38.460 0.015 0.000 1.775 83 Y HN 0.610 nan 8.280 nan 0.000 0.286 84 S N 4.704 120.608 115.700 0.339 0.000 2.513 84 S HA 0.645 5.115 4.470 -0.000 0.000 0.299 84 S C -1.082 173.552 174.600 0.057 0.000 1.087 84 S CA -0.856 57.429 58.200 0.141 0.000 1.012 84 S CB 1.740 65.008 63.200 0.114 0.000 1.044 84 S HN 0.489 nan 8.310 nan 0.000 0.485 85 K N 2.547 122.946 120.400 -0.001 0.000 2.211 85 K HA 0.309 4.629 4.320 -0.000 0.000 0.275 85 K C -0.598 175.991 176.600 -0.018 0.000 1.024 85 K CA -0.418 55.843 56.287 -0.043 0.000 0.887 85 K CB 0.684 33.142 32.500 -0.070 0.000 1.084 85 K HN 0.441 nan 8.250 nan 0.000 0.463 86 E N 4.685 124.879 120.200 -0.010 0.000 1.856 86 E HA 0.111 4.461 4.350 -0.000 0.000 0.263 86 E C -0.945 175.651 176.600 -0.008 0.000 1.137 86 E CA -0.049 56.352 56.400 0.002 0.000 1.007 86 E CB 0.095 29.807 29.700 0.021 0.000 1.117 86 E HN 0.551 nan 8.360 nan 0.000 0.438 87 L N 3.032 124.232 121.223 -0.038 0.000 2.307 87 L HA 0.432 4.772 4.340 -0.000 0.000 0.284 87 L C -0.470 176.347 176.870 -0.088 0.000 1.023 87 L CA -0.726 54.070 54.840 -0.073 0.000 0.810 87 L CB 1.415 43.403 42.059 -0.117 0.000 1.231 87 L HN 0.252 nan 8.230 nan 0.000 0.423 88 L N 5.942 127.106 121.223 -0.099 0.000 2.295 88 L HA 0.418 4.758 4.340 -0.000 0.000 0.281 88 L C -0.411 176.356 176.870 -0.172 0.000 1.018 88 L CA -0.760 54.017 54.840 -0.106 0.000 0.841 88 L CB 1.443 43.465 42.059 -0.062 0.000 1.218 88 L HN 0.526 nan 8.230 nan 0.000 0.424 89 I N 6.227 126.647 120.570 -0.250 0.000 2.529 89 I HA 0.283 4.453 4.170 -0.000 0.000 0.284 89 I C -0.533 175.305 176.117 -0.464 0.000 1.082 89 I CA 0.249 61.278 61.300 -0.453 0.000 1.406 89 I CB 0.545 38.053 38.000 -0.820 0.000 1.405 89 I HN 0.546 nan 8.210 nan 0.000 0.548 90 K N 6.148 126.310 120.400 -0.396 0.000 2.652 90 K HA 0.665 4.985 4.320 -0.000 0.000 0.249 90 K C -1.438 175.068 176.600 -0.157 0.000 0.986 90 K CA -0.492 55.651 56.287 -0.239 0.000 0.867 90 K CB 1.159 33.553 32.500 -0.176 0.000 1.201 90 K HN 0.885 nan 8.250 nan 0.000 0.450 91 G N 4.850 113.662 108.800 0.021 0.000 1.984 91 G HA2 0.191 4.151 3.960 -0.000 0.000 0.313 91 G HA3 0.191 4.151 3.960 -0.000 0.000 0.313 91 G C 0.484 175.509 174.900 0.208 0.000 1.632 91 G CA -0.729 44.429 45.100 0.097 0.000 0.963 91 G HN 0.559 nan 8.290 nan 0.000 0.595 92 I N 0.842 121.461 120.570 0.080 0.000 2.597 92 I HA -0.130 4.040 4.170 -0.000 0.000 0.262 92 I C 1.900 178.024 176.117 0.013 0.000 1.194 92 I CA 1.723 63.047 61.300 0.040 0.000 1.437 92 I CB 0.229 38.234 38.000 0.008 0.000 1.096 92 I HN 0.509 nan 8.210 nan 0.000 0.451 93 G N 0.287 109.110 108.800 0.039 0.000 4.477 93 G HA2 0.405 4.365 3.960 -0.000 0.000 0.319 93 G HA3 0.405 4.365 3.960 -0.000 0.000 0.319 93 G C -0.788 174.137 174.900 0.042 0.000 1.391 93 G CA -0.136 44.943 45.100 -0.036 0.000 1.261 93 G HN 0.311 nan 8.290 nan 0.000 0.556 94 Y N -0.360 119.888 120.300 -0.088 0.000 2.598 94 Y HA 0.700 5.250 4.550 -0.000 0.000 0.333 94 Y C -1.976 173.930 175.900 0.008 0.000 1.196 94 Y CA -1.573 56.493 58.100 -0.056 0.000 1.145 94 Y CB 0.918 39.342 38.460 -0.060 0.000 1.349 94 Y HN 0.141 nan 8.280 nan 0.000 0.469 95 R N 2.660 122.714 120.500 -0.743 0.000 2.807 95 R HA 0.950 5.290 4.340 -0.000 0.000 0.276 95 R C -1.445 174.676 176.300 -0.299 0.000 0.979 95 R CA -0.619 55.046 56.100 -0.725 0.000 0.928 95 R CB 2.171 32.370 30.300 -0.169 0.000 1.191 95 R HN 0.997 nan 8.270 nan 0.000 0.471 96 A N 1.983 124.739 122.820 -0.106 0.000 2.375 96 A HA 0.776 5.096 4.320 -0.000 0.000 0.295 96 A C -1.107 176.535 177.584 0.096 0.000 1.066 96 A CA -0.639 51.520 52.037 0.203 0.000 0.722 96 A CB 1.058 20.314 19.000 0.427 0.000 1.206 96 A HN 0.598 nan 8.150 nan 0.000 0.435 97 R N 3.520 124.081 120.500 0.101 0.000 2.566 97 R HA 0.396 4.736 4.340 -0.000 0.000 0.271 97 R C -0.877 175.499 176.300 0.125 0.000 1.071 97 R CA -0.777 55.374 56.100 0.085 0.000 0.915 97 R CB 1.190 31.520 30.300 0.051 0.000 1.228 97 R HN 0.712 nan 8.270 nan 0.000 0.449 98 L N 3.243 124.550 121.223 0.139 0.000 2.044 98 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 98 L C 0.839 177.806 176.870 0.162 0.000 1.075 98 L CA 1.919 56.887 54.840 0.212 0.000 0.747 98 L CB 0.005 42.172 42.059 0.181 0.000 0.903 98 L HN 0.740 nan 8.230 nan 0.000 0.435 99 V N -1.239 118.729 119.914 0.090 0.000 2.070 99 V HA -0.349 3.771 4.120 -0.000 0.000 0.100 99 V C 1.061 177.168 176.094 0.021 0.000 0.533 99 V CA 1.146 63.479 62.300 0.054 0.000 1.406 99 V CB -2.623 29.241 31.823 0.067 0.000 1.610 99 V HN 0.827 nan 8.190 nan 0.000 0.921 100 G N -0.667 108.139 108.800 0.011 0.000 4.013 100 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.255 100 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.255 100 G C -0.036 174.772 174.900 -0.153 0.000 1.765 100 G CA 0.083 45.155 45.100 -0.047 0.000 1.396 100 G HN 0.567 nan 8.290 nan 0.000 0.605 101 R N 2.137 122.537 120.500 -0.167 0.000 3.194 101 R HA 0.794 5.134 4.340 -0.000 0.000 0.306 101 R C 0.079 176.234 176.300 -0.242 0.000 1.347 101 R CA 0.612 56.538 56.100 -0.291 0.000 1.540 101 R CB 0.003 30.194 30.300 -0.183 0.000 1.352 101 R HN 1.532 nan 8.270 nan 0.000 0.621 102 A N 0.291 122.978 122.820 -0.221 0.000 2.599 102 A HA 0.301 4.621 4.320 -0.000 0.000 0.294 102 A C -0.185 177.714 177.584 0.525 0.000 1.055 102 A CA -0.669 51.428 52.037 0.098 0.000 0.683 102 A CB 0.741 19.786 19.000 0.075 0.000 1.278 102 A HN 0.217 nan 8.150 nan 0.000 0.412 103 L N 0.966 122.486 121.223 0.495 0.000 1.884 103 L HA 0.128 4.468 4.340 -0.000 0.000 0.236 103 L C 1.314 178.295 176.870 0.185 0.000 1.088 103 L CA 3.208 58.226 54.840 0.297 0.000 0.841 103 L CB -0.464 41.674 42.059 0.131 0.000 0.900 103 L HN 1.084 nan 8.230 nan 0.000 0.427 104 E N -3.135 117.136 120.200 0.118 0.000 4.542 104 E HA -0.127 4.223 4.350 -0.000 0.000 0.389 104 E C -0.703 175.932 176.600 0.058 0.000 1.261 104 E CA 0.396 56.869 56.400 0.121 0.000 2.378 104 E CB -0.980 28.809 29.700 0.148 0.000 1.670 104 E HN 0.342 nan 8.360 nan 0.000 0.482 105 L N -1.205 120.085 121.223 0.112 0.000 0.653 105 L HA -0.177 4.163 4.340 -0.000 0.000 0.357 105 L C 0.048 176.710 176.870 -0.346 0.000 1.005 105 L CA 2.076 56.944 54.840 0.046 0.000 1.221 105 L CB -1.595 40.533 42.059 0.116 0.000 0.046 105 L HN 0.745 nan 8.230 nan 0.000 0.116 106 T N -0.391 113.884 114.554 -0.466 0.000 2.827 106 T HA 0.614 4.964 4.350 -0.000 0.000 0.328 106 T C 0.120 174.692 174.700 -0.215 0.000 1.598 106 T CA -0.138 61.631 62.100 -0.552 0.000 1.043 106 T CB 2.131 70.267 68.868 -1.221 0.000 1.447 106 T HN 1.366 nan 8.240 nan 0.000 0.491 107 V N -1.141 118.683 119.914 -0.149 0.000 3.221 107 V HA 0.541 4.661 4.120 -0.000 0.000 0.254 107 V C 1.027 177.081 176.094 -0.066 0.000 1.586 107 V CA 1.114 63.347 62.300 -0.111 0.000 1.074 107 V CB 0.173 31.998 31.823 0.004 0.000 0.912 107 V HN 1.065 nan 8.190 nan 0.000 0.426 108 G N 0.523 109.314 108.800 -0.015 0.000 3.102 108 G HA2 0.207 4.167 3.960 -0.000 0.000 0.264 108 G HA3 0.207 4.167 3.960 -0.000 0.000 0.264 108 G C 0.444 175.432 174.900 0.147 0.000 0.788 108 G CA -0.130 45.025 45.100 0.092 0.000 2.029 108 G HN 0.458 nan 8.290 nan 0.000 0.608 109 F N 0.398 120.370 119.950 0.036 0.000 2.286 109 F HA -0.267 4.260 4.527 -0.000 0.000 0.279 109 F C 1.962 177.801 175.800 0.066 0.000 0.967 109 F CA 1.683 59.718 58.000 0.058 0.000 1.383 109 F CB -0.167 38.861 39.000 0.045 0.000 1.145 109 F HN 0.421 nan 8.300 nan 0.000 0.574 110 S N -1.543 114.270 115.700 0.188 0.000 2.060 110 S HA 0.236 4.706 4.470 -0.000 0.000 0.156 110 S C 0.755 175.424 174.600 0.115 0.000 1.690 110 S CA -0.648 57.638 58.200 0.142 0.000 1.238 110 S CB -0.268 62.995 63.200 0.105 0.000 1.150 110 S HN 0.363 nan 8.310 nan 0.000 0.437 111 H N 2.726 121.811 119.070 0.026 0.000 2.505 111 H HA -0.057 4.499 4.556 -0.000 0.000 0.295 111 H C -1.436 173.899 175.328 0.013 0.000 1.121 111 H CA 2.008 58.057 56.048 0.003 0.000 1.217 111 H CB -0.257 29.493 29.762 -0.020 0.000 1.357 111 H HN 0.499 nan 8.280 nan 0.000 0.533 112 P HA -0.066 nan 4.420 nan 0.000 0.248 112 P C -0.680 176.648 177.300 0.046 0.000 1.254 112 P CA 0.576 63.728 63.100 0.086 0.000 1.252 112 P CB 0.099 31.837 31.700 0.064 0.000 1.465 113 V N 4.591 124.529 119.914 0.040 0.000 2.622 113 V HA 0.044 4.164 4.120 -0.000 0.000 0.296 113 V C 0.955 177.077 176.094 0.046 0.000 1.174 113 V CA -0.656 61.648 62.300 0.007 0.000 1.391 113 V CB 1.138 32.922 31.823 -0.065 0.000 1.553 113 V HN 0.242 nan 8.190 nan 0.000 0.581 114 V N 3.036 122.983 119.914 0.055 0.000 2.364 114 V HA 0.310 4.430 4.120 -0.000 0.000 0.252 114 V C 0.188 176.327 176.094 0.074 0.000 1.075 114 V CA 0.835 63.176 62.300 0.068 0.000 1.033 114 V CB 1.202 33.057 31.823 0.052 0.000 1.116 114 V HN 0.410 nan 8.190 nan 0.000 0.488 115 V N 6.008 125.992 119.914 0.116 0.000 3.369 115 V HA 0.762 4.882 4.120 -0.000 0.000 0.301 115 V C -0.619 175.558 176.094 0.137 0.000 1.184 115 V CA -0.446 61.935 62.300 0.135 0.000 1.013 115 V CB 2.270 34.200 31.823 0.178 0.000 1.230 115 V HN 0.979 nan 8.190 nan 0.000 0.464 116 E N 1.708 121.982 120.200 0.124 0.000 2.646 116 E HA 0.275 4.625 4.350 -0.000 0.000 0.336 116 E C -2.913 173.677 176.600 -0.017 0.000 1.027 116 E CA -1.873 54.526 56.400 -0.001 0.000 0.765 116 E CB 0.462 30.153 29.700 -0.015 0.000 1.545 116 E HN 0.460 nan 8.360 nan 0.000 0.382 117 P HA -0.125 nan 4.420 nan 0.000 0.252 117 P C -1.577 175.710 177.300 -0.021 0.000 1.126 117 P CA -0.225 62.854 63.100 -0.035 0.000 0.777 117 P CB 0.386 31.784 31.700 -0.503 0.000 0.711 118 P HA -0.200 nan 4.420 nan 0.000 0.201 118 P C 0.902 178.204 177.300 0.004 0.000 1.046 118 P CA 1.725 64.838 63.100 0.022 0.000 0.942 118 P CB 0.317 32.040 31.700 0.037 0.000 0.733 119 E N -1.719 118.493 120.200 0.019 0.000 3.471 119 E HA 0.186 4.536 4.350 -0.000 0.000 0.253 119 E C 2.201 178.815 176.600 0.023 0.000 1.036 119 E CA 0.563 56.970 56.400 0.012 0.000 0.924 119 E CB -1.322 28.387 29.700 0.016 0.000 3.088 119 E HN 0.147 nan 8.360 nan 0.000 0.570 120 G N 2.356 111.178 108.800 0.037 0.000 2.697 120 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.223 120 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.223 120 G C 0.981 175.920 174.900 0.065 0.000 1.083 120 G CA 0.600 45.730 45.100 0.051 0.000 0.722 120 G HN 0.292 nan 8.290 nan 0.000 0.604 121 I N 1.517 122.130 120.570 0.072 0.000 2.598 121 I HA 0.298 4.468 4.170 -0.000 0.000 0.284 121 I C -0.552 175.630 176.117 0.109 0.000 1.140 121 I CA 0.146 61.519 61.300 0.122 0.000 1.420 121 I CB 0.638 38.739 38.000 0.168 0.000 1.387 121 I HN -0.079 nan 8.210 nan 0.000 0.553 122 T N 7.023 121.684 114.554 0.178 0.000 2.906 122 T HA 0.509 4.859 4.350 -0.000 0.000 0.295 122 T C -0.788 174.179 174.700 0.445 0.000 1.061 122 T CA -0.351 61.838 62.100 0.149 0.000 1.000 122 T CB 1.256 70.177 68.868 0.088 0.000 1.103 122 T HN 0.215 nan 8.240 nan 0.000 0.486 123 F N 2.015 121.972 119.950 0.012 0.000 2.410 123 F HA 0.561 5.088 4.527 -0.000 0.000 0.349 123 F C 0.515 176.325 175.800 0.016 0.000 1.117 123 F CA -1.771 56.236 58.000 0.013 0.000 1.104 123 F CB 0.974 39.983 39.000 0.015 0.000 1.122 123 F HN 0.439 nan 8.300 nan 0.000 0.483 124 E N 1.978 122.269 120.200 0.153 0.000 2.141 124 E HA 0.424 4.774 4.350 -0.000 0.000 0.259 124 E C -0.243 176.389 176.600 0.053 0.000 0.883 124 E CA -0.253 56.199 56.400 0.088 0.000 0.744 124 E CB 1.616 31.352 29.700 0.061 0.000 1.150 124 E HN 0.300 nan 8.360 nan 0.000 0.420 125 V N 2.529 122.483 119.914 0.068 0.000 3.043 125 V HA 0.178 4.298 4.120 -0.000 0.000 0.357 125 V C -1.954 174.171 176.094 0.052 0.000 1.372 125 V CA -0.862 61.474 62.300 0.060 0.000 1.214 125 V CB -0.373 31.496 31.823 0.078 0.000 1.224 125 V HN 0.519 nan 8.190 nan 0.000 0.507 126 P HA 0.224 nan 4.420 nan 0.000 0.244 126 P C 0.056 177.377 177.300 0.035 0.000 1.723 126 P CA 0.861 63.982 63.100 0.036 0.000 1.110 126 P CB 1.050 32.768 31.700 0.030 0.000 1.972 127 E N 1.637 121.863 120.200 0.044 0.000 2.763 127 E HA 0.059 4.409 4.350 -0.000 0.000 0.282 127 E C -1.407 175.228 176.600 0.059 0.000 1.124 127 E CA 0.428 56.857 56.400 0.049 0.000 2.045 127 E CB -1.018 28.714 29.700 0.053 0.000 2.468 127 E HN 0.289 nan 8.360 nan 0.000 1.058 128 P HA 0.180 nan 4.420 nan 0.000 0.253 128 P C 0.821 178.254 177.300 0.222 0.000 1.260 128 P CA 0.707 63.911 63.100 0.173 0.000 0.800 128 P CB 0.125 31.947 31.700 0.204 0.000 1.162 129 T N 0.700 115.348 114.554 0.158 0.000 2.595 129 T HA -0.081 4.269 4.350 -0.000 0.000 0.264 129 T C 0.994 175.686 174.700 -0.015 0.000 1.058 129 T CA 0.989 63.129 62.100 0.067 0.000 1.166 129 T CB -0.330 68.564 68.868 0.044 0.000 0.863 129 T HN 0.271 nan 8.240 nan 0.000 0.415 130 R N 1.358 121.860 120.500 0.002 0.000 2.343 130 R HA 0.463 4.803 4.340 -0.000 0.000 0.326 130 R C -1.300 174.996 176.300 -0.007 0.000 1.055 130 R CA -0.021 56.071 56.100 -0.013 0.000 0.961 130 R CB 0.338 30.638 30.300 0.001 0.000 0.978 130 R HN 0.105 nan 8.270 nan 0.000 0.443 131 V N 4.276 124.167 119.914 -0.037 0.000 2.871 131 V HA 0.328 4.448 4.120 -0.000 0.000 0.283 131 V C -0.753 175.292 176.094 -0.083 0.000 1.422 131 V CA -0.885 61.394 62.300 -0.034 0.000 0.943 131 V CB 1.815 33.636 31.823 -0.003 0.000 1.125 131 V HN 0.933 nan 8.190 nan 0.000 0.440 132 R N 3.635 124.089 120.500 -0.078 0.000 3.380 132 R HA 0.816 5.156 4.340 -0.000 0.000 0.260 132 R C -1.936 174.306 176.300 -0.096 0.000 1.074 132 R CA -0.516 55.523 56.100 -0.102 0.000 0.924 132 R CB 1.309 31.573 30.300 -0.060 0.000 1.514 132 R HN 0.632 nan 8.270 nan 0.000 0.417 133 V N 0.247 120.122 119.914 -0.065 0.000 3.160 133 V HA 0.748 4.868 4.120 -0.000 0.000 0.310 133 V C -1.109 175.008 176.094 0.039 0.000 1.181 133 V CA -0.065 62.234 62.300 -0.001 0.000 1.047 133 V CB 2.453 34.265 31.823 -0.019 0.000 1.068 133 V HN 1.110 nan 8.190 nan 0.000 0.441 134 S N 1.643 117.398 115.700 0.091 0.000 2.568 134 S HA 0.945 5.415 4.470 -0.000 0.000 0.293 134 S C -0.111 174.547 174.600 0.096 0.000 1.089 134 S CA 0.082 58.335 58.200 0.089 0.000 0.945 134 S CB 1.928 65.186 63.200 0.097 0.000 1.077 134 S HN 1.374 nan 8.310 nan 0.000 0.485 135 G N 0.345 109.204 108.800 0.099 0.000 3.190 135 G HA2 0.647 4.607 3.960 -0.000 0.000 0.191 135 G HA3 0.647 4.607 3.960 -0.000 0.000 0.191 135 G C 0.190 175.165 174.900 0.125 0.000 1.523 135 G CA 0.156 45.313 45.100 0.095 0.000 0.842 135 G HN 1.388 nan 8.290 nan 0.000 0.782 136 I N -1.782 118.890 120.570 0.169 0.000 5.468 136 I HA 0.119 4.289 4.170 -0.000 0.000 0.321 136 I C -1.342 174.902 176.117 0.212 0.000 0.871 136 I CA 0.099 61.503 61.300 0.173 0.000 1.720 136 I CB -0.029 38.026 38.000 0.091 0.000 2.590 136 I HN 0.336 nan 8.210 nan 0.000 0.859 137 D N 2.865 123.357 120.400 0.153 0.000 2.422 137 D HA 0.180 4.820 4.640 -0.000 0.000 0.227 137 D C 1.092 177.464 176.300 0.121 0.000 1.190 137 D CA 0.138 54.214 54.000 0.126 0.000 0.905 137 D CB 1.258 42.097 40.800 0.064 0.000 1.034 137 D HN 0.236 nan 8.370 nan 0.000 0.507 138 K N 2.709 123.263 120.400 0.257 0.000 2.037 138 K HA -0.438 3.882 4.320 -0.000 0.000 0.229 138 K C 1.622 178.164 176.600 -0.098 0.000 1.040 138 K CA 2.754 59.107 56.287 0.110 0.000 0.981 138 K CB -0.047 32.606 32.500 0.255 0.000 0.749 138 K HN 0.662 nan 8.250 nan 0.000 0.451 139 Q N 0.321 120.111 119.800 -0.016 0.000 1.942 139 Q HA -0.212 4.128 4.340 -0.000 0.000 0.203 139 Q C 2.161 178.137 176.000 -0.040 0.000 0.987 139 Q CA 1.648 57.431 55.803 -0.033 0.000 0.844 139 Q CB -0.603 28.133 28.738 -0.005 0.000 0.911 139 Q HN 0.404 nan 8.270 nan 0.000 0.423 140 K N 1.098 121.491 120.400 -0.012 0.000 2.137 140 K HA -0.303 4.017 4.320 -0.000 0.000 0.216 140 K C 1.932 178.520 176.600 -0.021 0.000 1.052 140 K CA 2.374 58.658 56.287 -0.005 0.000 0.939 140 K CB -0.470 32.038 32.500 0.014 0.000 0.724 140 K HN 0.215 nan 8.250 nan 0.000 0.465 141 V N 0.848 120.732 119.914 -0.051 0.000 2.237 141 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 141 V C 2.653 178.694 176.094 -0.088 0.000 1.046 141 V CA 2.157 64.412 62.300 -0.075 0.000 1.007 141 V CB -1.376 30.355 31.823 -0.153 0.000 0.638 141 V HN 0.667 nan 8.190 nan 0.000 0.445 142 G N -0.549 108.181 108.800 -0.117 0.000 2.553 142 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.218 142 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.218 142 G C 1.444 176.311 174.900 -0.056 0.000 1.195 142 G CA 1.308 46.354 45.100 -0.091 0.000 0.779 142 G HN 0.585 nan 8.290 nan 0.000 0.577 143 Q N -0.272 119.502 119.800 -0.043 0.000 2.012 143 Q HA -0.179 4.161 4.340 -0.000 0.000 0.211 143 Q C 2.812 178.796 176.000 -0.027 0.000 1.009 143 Q CA 2.026 57.812 55.803 -0.028 0.000 0.866 143 Q CB -0.719 28.009 28.738 -0.017 0.000 0.945 143 Q HN 0.338 nan 8.270 nan 0.000 0.414 144 V N 1.141 121.042 119.914 -0.021 0.000 2.324 144 V HA -0.353 3.767 4.120 -0.000 0.000 0.250 144 V C 2.340 178.407 176.094 -0.045 0.000 1.060 144 V CA 1.917 64.207 62.300 -0.017 0.000 1.042 144 V CB -1.201 30.627 31.823 0.009 0.000 0.650 144 V HN 0.504 nan 8.190 nan 0.000 0.450 145 A N -0.035 122.751 122.820 -0.058 0.000 1.892 145 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 145 A C 2.464 180.001 177.584 -0.078 0.000 1.188 145 A CA 2.541 54.530 52.037 -0.080 0.000 0.631 145 A CB -0.976 17.982 19.000 -0.070 0.000 0.822 145 A HN 0.631 nan 8.150 nan 0.000 0.447 146 A N -0.020 122.768 122.820 -0.053 0.000 1.883 146 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 146 A C 1.883 179.432 177.584 -0.058 0.000 1.186 146 A CA 2.183 54.193 52.037 -0.047 0.000 0.624 146 A CB -0.927 18.056 19.000 -0.029 0.000 0.822 146 A HN 0.623 nan 8.150 nan 0.000 0.444 147 N N -0.308 118.363 118.700 -0.048 0.000 2.023 147 N HA -0.225 4.515 4.740 -0.000 0.000 0.200 147 N C 1.562 177.034 175.510 -0.063 0.000 1.048 147 N CA 1.958 54.983 53.050 -0.042 0.000 0.872 147 N CB -0.439 38.032 38.487 -0.026 0.000 1.070 147 N HN 0.541 nan 8.380 nan 0.000 0.441 148 I N 1.033 121.553 120.570 -0.084 0.000 2.069 148 I HA -0.301 3.869 4.170 -0.000 0.000 0.237 148 I C 2.243 178.281 176.117 -0.132 0.000 1.053 148 I CA 1.527 62.760 61.300 -0.112 0.000 1.311 148 I CB -0.511 37.395 38.000 -0.156 0.000 1.030 148 I HN 0.127 nan 8.210 nan 0.000 0.398 149 R N 0.366 120.769 120.500 -0.162 0.000 2.223 149 R HA -0.326 4.014 4.340 -0.000 0.000 0.229 149 R C 2.291 178.484 176.300 -0.177 0.000 1.105 149 R CA 2.747 58.715 56.100 -0.221 0.000 0.880 149 R CB -1.108 29.055 30.300 -0.229 0.000 0.853 149 R HN 0.584 nan 8.270 nan 0.000 0.429 150 A N 0.977 123.720 122.820 -0.127 0.000 1.881 150 A HA -0.231 4.088 4.320 -0.000 0.000 0.219 150 A C 1.415 178.958 177.584 -0.068 0.000 1.215 150 A CA 1.574 53.559 52.037 -0.086 0.000 0.648 150 A CB -0.898 18.070 19.000 -0.053 0.000 0.832 150 A HN 0.543 nan 8.150 nan 0.000 0.455 151 I N 0.282 120.815 120.570 -0.061 0.000 2.933 151 I HA 0.266 4.436 4.170 -0.000 0.000 0.301 151 I C 0.332 176.416 176.117 -0.055 0.000 1.163 151 I CA 0.013 61.286 61.300 -0.045 0.000 1.629 151 I CB -2.036 35.940 38.000 -0.040 0.000 1.530 151 I HN 0.407 nan 8.210 nan 0.000 0.755 152 R N 4.792 125.269 120.500 -0.039 0.000 1.880 152 R HA -0.142 4.198 4.340 -0.000 0.000 0.387 152 R C 0.203 176.464 176.300 -0.065 0.000 1.166 152 R CA 1.043 57.126 56.100 -0.029 0.000 0.844 152 R CB -0.725 29.556 30.300 -0.030 0.000 2.694 152 R HN 0.863 nan 8.270 nan 0.000 0.489 153 K N 2.516 122.882 120.400 -0.056 0.000 3.124 153 K HA 0.109 4.429 4.320 -0.000 0.000 0.239 153 K C -2.132 174.426 176.600 -0.070 0.000 2.430 153 K CA 0.238 56.440 56.287 -0.142 0.000 1.531 153 K CB 0.009 32.325 32.500 -0.306 0.000 2.699 153 K HN 0.374 nan 8.250 nan 0.000 0.516 154 P HA -0.032 nan 4.420 nan 0.000 0.271 154 P C -0.352 177.006 177.300 0.096 0.000 1.197 154 P CA 1.509 64.624 63.100 0.025 0.000 0.777 154 P CB 0.478 32.208 31.700 0.049 0.000 0.827 155 S N -2.562 113.128 115.700 -0.017 0.000 4.626 155 S HA 0.113 4.583 4.470 -0.000 0.000 0.046 155 S C 0.786 174.686 174.600 -1.167 0.000 0.859 155 S CA 0.084 58.062 58.200 -0.370 0.000 0.923 155 S CB -1.604 61.572 63.200 -0.039 0.000 0.434 155 S HN 0.634 nan 8.310 nan 0.000 0.796 156 A N 1.014 123.383 122.820 -0.751 0.000 1.973 156 A HA 0.294 4.614 4.320 -0.000 0.000 0.199 156 A C 0.873 178.153 177.584 -0.508 0.000 1.443 156 A CA 1.450 53.189 52.037 -0.497 0.000 1.338 156 A CB -1.391 17.518 19.000 -0.151 0.000 0.708 156 A HN 1.481 nan 8.150 nan 0.000 0.582 157 Y N -5.872 114.484 120.300 0.094 0.000 2.673 157 Y HA 0.473 5.023 4.550 -0.000 0.000 0.289 157 Y C 0.120 176.124 175.900 0.173 0.000 0.975 157 Y CA -0.765 57.388 58.100 0.089 0.000 1.163 157 Y CB -0.019 38.474 38.460 0.054 0.000 1.425 157 Y HN 0.297 nan 8.280 nan 0.000 0.588 158 H N 0.901 120.039 119.070 0.113 0.000 3.156 158 H HA 0.450 5.006 4.556 -0.000 0.000 0.319 158 H C -1.901 173.447 175.328 0.033 0.000 1.067 158 H CA -1.088 55.071 56.048 0.185 0.000 1.417 158 H CB 1.512 31.505 29.762 0.386 0.000 2.050 158 H HN 0.295 nan 8.280 nan 0.000 0.473 159 E N 3.631 123.794 120.200 -0.062 0.000 2.256 159 E HA 0.282 4.632 4.350 -0.000 0.000 0.268 159 E C -1.081 175.469 176.600 -0.084 0.000 0.877 159 E CA -0.723 55.626 56.400 -0.085 0.000 0.757 159 E CB 1.391 30.974 29.700 -0.195 0.000 1.183 159 E HN 0.551 nan 8.360 nan 0.000 0.418 160 K N 3.518 123.919 120.400 0.001 0.000 3.029 160 K HA 0.394 4.714 4.320 -0.000 0.000 0.169 160 K C -1.022 175.614 176.600 0.061 0.000 1.090 160 K CA -0.355 55.943 56.287 0.019 0.000 0.883 160 K CB 0.488 33.020 32.500 0.054 0.000 1.080 160 K HN 0.582 nan 8.250 nan 0.000 0.613 161 G N 1.287 110.139 108.800 0.087 0.000 3.015 161 G HA2 0.451 4.411 3.960 -0.000 0.000 0.281 161 G HA3 0.451 4.411 3.960 -0.000 0.000 0.281 161 G C -1.400 173.629 174.900 0.216 0.000 1.386 161 G CA -0.880 44.361 45.100 0.237 0.000 0.959 161 G HN 0.385 nan 8.290 nan 0.000 0.522 162 I N -0.313 120.253 120.570 -0.007 0.000 2.331 162 I HA 0.653 4.823 4.170 -0.000 0.000 0.292 162 I C -1.534 174.285 176.117 -0.497 0.000 0.998 162 I CA -0.897 60.285 61.300 -0.196 0.000 1.267 162 I CB 0.772 38.594 38.000 -0.297 0.000 1.386 162 I HN 0.346 nan 8.210 nan 0.000 0.476 163 Y N 7.459 127.445 120.300 -0.523 0.000 2.338 163 Y HA 0.309 4.859 4.550 -0.000 0.000 0.333 163 Y C 0.307 175.748 175.900 -0.764 0.000 0.968 163 Y CA -1.044 56.513 58.100 -0.904 0.000 1.123 163 Y CB 0.865 38.958 38.460 -0.612 0.000 1.165 163 Y HN 0.628 nan 8.280 nan 0.000 0.452 164 Y N 1.377 121.633 120.300 -0.073 0.000 1.621 164 Y HA -0.335 4.215 4.550 -0.000 0.000 0.145 164 Y C 2.053 177.944 175.900 -0.015 0.000 0.802 164 Y CA 1.570 59.634 58.100 -0.061 0.000 0.706 164 Y CB -1.236 37.182 38.460 -0.069 0.000 0.716 164 Y HN 0.490 nan 8.280 nan 0.000 0.677 165 A N 0.046 123.146 122.820 0.466 0.000 2.021 165 A HA 0.402 4.722 4.320 -0.000 0.000 0.216 165 A C 1.620 179.356 177.584 0.253 0.000 1.163 165 A CA 0.836 53.016 52.037 0.238 0.000 0.676 165 A CB -0.832 18.265 19.000 0.161 0.000 0.818 165 A HN 1.580 nan 8.150 nan 0.000 0.453 166 G N 0.677 109.789 108.800 0.519 0.000 3.035 166 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.214 166 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.214 166 G C -0.886 174.259 174.900 0.408 0.000 1.063 166 G CA -0.357 44.973 45.100 0.384 0.000 1.109 166 G HN 0.258 nan 8.290 nan 0.000 0.563 167 E N 0.791 121.394 120.200 0.672 0.000 2.376 167 E HA 0.237 4.587 4.350 -0.000 0.000 0.266 167 E C -1.067 175.650 176.600 0.196 0.000 1.009 167 E CA -2.243 54.291 56.400 0.223 0.000 0.902 167 E CB 0.604 30.269 29.700 -0.059 0.000 0.972 167 E HN 0.186 nan 8.360 nan 0.000 0.439 168 P HA -0.243 nan 4.420 nan 0.000 0.222 168 P C -0.101 177.218 177.300 0.032 0.000 1.152 168 P CA 1.538 64.658 63.100 0.033 0.000 0.838 168 P CB -0.381 31.328 31.700 0.014 0.000 0.771 169 V N -4.477 115.488 119.914 0.084 0.000 3.945 169 V HA -0.286 3.834 4.120 -0.000 0.000 0.536 169 V C 0.586 176.690 176.094 0.017 0.000 0.825 169 V CA -0.395 61.958 62.300 0.089 0.000 2.088 169 V CB -0.999 30.948 31.823 0.206 0.000 2.425 169 V HN 0.111 nan 8.190 nan 0.000 0.520 170 R N 3.420 123.928 120.500 0.012 0.000 2.651 170 R HA 0.271 4.611 4.340 -0.000 0.000 0.269 170 R C 0.504 176.788 176.300 -0.028 0.000 0.979 170 R CA 1.064 57.162 56.100 -0.003 0.000 1.096 170 R CB -0.163 30.142 30.300 0.008 0.000 0.927 170 R HN 0.862 nan 8.270 nan 0.000 0.430 171 L N 2.069 123.290 121.223 -0.002 0.000 2.625 171 L HA 0.271 4.611 4.340 -0.000 0.000 0.255 171 L C -0.537 176.363 176.870 0.049 0.000 1.493 171 L CA -0.904 53.941 54.840 0.008 0.000 0.796 171 L CB 0.834 42.897 42.059 0.006 0.000 1.064 171 L HN 0.398 nan 8.230 nan 0.000 0.516 172 K N 3.342 123.792 120.400 0.084 0.000 2.366 172 K HA 0.165 4.485 4.320 -0.000 0.000 0.279 172 K C -1.864 174.810 176.600 0.123 0.000 1.098 172 K CA -0.605 55.756 56.287 0.124 0.000 1.087 172 K CB 0.253 32.882 32.500 0.216 0.000 0.901 172 K HN 0.112 nan 8.250 nan 0.000 0.463 173 P HA 0.054 nan 4.420 nan 0.000 0.278 173 P C 0.082 177.407 177.300 0.042 0.000 1.270 173 P CA -0.209 62.925 63.100 0.057 0.000 0.800 173 P CB 0.555 32.278 31.700 0.037 0.000 1.142 174 G N -1.130 107.677 108.800 0.013 0.000 3.267 174 G HA2 0.167 4.127 3.960 -0.000 0.000 0.200 174 G HA3 0.167 4.127 3.960 -0.000 0.000 0.200 174 G C 0.895 175.780 174.900 -0.025 0.000 1.603 174 G CA 0.067 45.154 45.100 -0.022 0.000 0.753 174 G HN 0.533 nan 8.290 nan 0.000 0.755 175 K N 0.096 120.475 120.400 -0.034 0.000 1.992 175 K HA 0.174 4.494 4.320 -0.000 0.000 0.227 175 K C 0.749 177.340 176.600 -0.014 0.000 1.016 175 K CA 1.439 57.710 56.287 -0.027 0.000 1.059 175 K CB -0.524 31.959 32.500 -0.027 0.000 0.752 175 K HN 0.422 nan 8.250 nan 0.000 0.449 176 A N 0.257 123.072 122.820 -0.009 0.000 2.287 176 A HA 0.620 4.940 4.320 -0.000 0.000 0.317 176 A C -0.335 177.250 177.584 0.001 0.000 1.220 176 A CA 0.032 52.067 52.037 -0.003 0.000 0.835 176 A CB 1.465 20.463 19.000 -0.003 0.000 1.180 176 A HN 0.732 nan 8.150 nan 0.000 0.500 177 G N 0.000 108.802 108.800 0.003 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 45.104 45.100 0.007 0.000 0.502 177 G HN 0.000 nan 8.290 nan 0.000 0.925