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 2qjs_1_B DATA FIRST_RESID 24 DATA SEQUENCE PMAPLXXXXX XXXXXXXXXX XXXQIADHTW QIGTXXXXXX XXEDLTALLV DATA SEQUENCE QTPXDGAVLL DGGMXPQMAS HLLDNMKARG VTPRDLRLIL LSHAHANHAG DATA SEQUENCE PVAELKRRTG AKVAANAESA VLLARGGSDD LHFGXXDGIT YPPXANADRI DATA SEQUENCE VMDGEVITVG GIVFTAHFMX AGHTPGSTAW TWTDTRNGKP VRIAYADSLS DATA SEQUENCE AXPGYQLQGN PRYPHLIEDY RRSFATVRAX LPcDVLLTPH PGASNWDYAA DATA SEQUENCE GARAGXXXXX XAKALTcKAY ADAAEQKFDG QLAKETAG 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 24 P HA 0.000 nan 4.420 nan 0.000 0.216 24 P C 0.000 177.423 177.300 0.204 0.000 1.155 24 P CA 0.000 63.153 63.100 0.088 0.000 0.800 24 P CB 0.000 31.729 31.700 0.047 0.000 0.726 25 M N -0.777 118.973 119.600 0.251 0.000 2.436 25 M HA 0.891 5.371 4.480 -0.000 0.000 0.331 25 M C -0.019 176.344 176.300 0.104 0.000 1.135 25 M CA -0.819 54.567 55.300 0.142 0.000 0.987 25 M CB 2.247 34.900 32.600 0.089 0.000 1.687 25 M HN 0.045 nan 8.290 nan 0.000 0.445 26 A N 2.937 125.790 122.820 0.054 0.000 2.386 26 A HA 0.612 4.932 4.320 -0.000 0.000 0.246 26 A C -2.400 175.204 177.584 0.033 0.000 1.089 26 A CA -1.152 50.890 52.037 0.008 0.000 0.790 26 A CB -0.900 18.112 19.000 0.021 0.000 1.042 26 A HN 0.681 nan 8.150 nan 0.000 0.497 27 P HA 0.232 nan 4.420 nan 0.000 0.266 27 P C -0.596 176.889 177.300 0.307 0.000 1.193 27 P CA 0.340 63.526 63.100 0.143 0.000 0.770 27 P CB 0.342 32.054 31.700 0.020 0.000 0.836 48 I N 0.945 121.309 120.570 -0.342 0.000 3.790 48 I HA 0.550 4.720 4.170 -0.000 0.000 0.305 48 I C 0.797 176.868 176.117 -0.076 0.000 1.253 48 I CA 0.961 62.212 61.300 -0.082 0.000 1.355 48 I CB 0.617 38.581 38.000 -0.060 0.000 1.137 48 I HN 0.633 nan 8.210 nan 0.000 0.435 49 A N 0.330 123.043 122.820 -0.178 0.000 2.806 49 A HA 0.357 4.677 4.320 -0.000 0.000 0.310 49 A C -0.011 177.464 177.584 -0.181 0.000 1.169 49 A CA -0.224 51.739 52.037 -0.123 0.000 0.621 49 A CB 0.171 19.148 19.000 -0.038 0.000 1.412 49 A HN -0.026 nan 8.150 nan 0.000 0.576 50 D N -0.654 119.666 120.400 -0.133 0.000 2.117 50 D HA -0.010 4.630 4.640 -0.000 0.000 0.197 50 D C 0.702 176.933 176.300 -0.115 0.000 0.987 50 D CA 1.969 55.843 54.000 -0.210 0.000 0.829 50 D CB -0.085 40.516 40.800 -0.330 0.000 0.961 50 D HN 0.614 nan 8.370 nan 0.000 0.460 51 H N -2.055 117.084 119.070 0.116 0.000 2.575 51 H HA 0.326 4.881 4.556 -0.000 0.000 0.256 51 H C -0.649 174.860 175.328 0.302 0.000 1.162 51 H CA -0.190 56.009 56.048 0.253 0.000 0.969 51 H CB 0.880 30.762 29.762 0.201 0.000 1.796 51 H HN -0.174 nan 8.280 nan 0.000 0.607 52 T N 0.800 115.513 114.554 0.266 0.000 2.840 52 T HA 0.204 4.554 4.350 -0.000 0.000 0.287 52 T C -1.124 173.598 174.700 0.037 0.000 0.991 52 T CA -0.582 61.681 62.100 0.271 0.000 0.964 52 T CB 1.057 70.143 68.868 0.362 0.000 0.954 52 T HN 0.202 nan 8.240 nan 0.000 0.438 53 W N 1.637 122.955 121.300 0.031 0.000 2.864 53 W HA 0.587 5.247 4.660 -0.000 0.000 0.343 53 W C -0.132 176.320 176.519 -0.113 0.000 1.109 53 W CA -1.041 56.285 57.345 -0.032 0.000 1.192 53 W CB 1.314 30.754 29.460 -0.033 0.000 1.426 53 W HN 0.418 nan 8.180 nan 0.000 0.529 54 Q N 3.371 123.202 119.800 0.051 0.000 2.390 54 Q HA 0.365 4.705 4.340 -0.000 0.000 0.249 54 Q C -0.057 175.897 176.000 -0.077 0.000 0.996 54 Q CA 0.057 55.771 55.803 -0.149 0.000 0.899 54 Q CB 0.356 28.824 28.738 -0.451 0.000 1.216 54 Q HN 0.599 nan 8.270 nan 0.000 0.465 55 I N 0.917 121.452 120.570 -0.058 0.000 3.891 55 I HA 0.527 4.697 4.170 -0.000 0.000 0.331 55 I C 0.638 176.770 176.117 0.025 0.000 1.406 55 I CA -0.483 60.791 61.300 -0.043 0.000 1.139 55 I CB 0.243 38.197 38.000 -0.078 0.000 1.056 55 I HN 0.546 nan 8.210 nan 0.000 0.399 56 G N 1.744 110.532 108.800 -0.019 0.000 3.372 56 G HA2 0.465 4.425 3.960 -0.000 0.000 0.178 56 G HA3 0.465 4.425 3.960 -0.000 0.000 0.178 56 G C 0.139 175.072 174.900 0.055 0.000 1.817 56 G CA 0.779 45.897 45.100 0.030 0.000 0.996 56 G HN 0.431 nan 8.290 nan 0.000 0.559 67 D N 1.095 121.612 120.400 0.196 0.000 2.289 67 D HA 0.111 4.751 4.640 -0.000 0.000 0.207 67 D C 0.450 176.826 176.300 0.127 0.000 0.966 67 D CA 0.880 54.973 54.000 0.155 0.000 0.868 67 D CB 1.140 42.004 40.800 0.106 0.000 0.943 67 D HN 0.091 nan 8.370 nan 0.000 0.514 68 L N 0.325 121.618 121.223 0.116 0.000 2.436 68 L HA 0.255 4.595 4.340 -0.000 0.000 0.268 68 L C -0.463 176.462 176.870 0.091 0.000 0.974 68 L CA -0.517 54.360 54.840 0.062 0.000 0.826 68 L CB 2.613 44.657 42.059 -0.024 0.000 1.291 68 L HN -0.361 nan 8.230 nan 0.000 0.406 69 T N 2.425 117.053 114.554 0.123 0.000 2.739 69 T HA 0.543 4.892 4.350 -0.000 0.000 0.298 69 T C 0.032 174.725 174.700 -0.012 0.000 0.929 69 T CA -0.339 61.795 62.100 0.057 0.000 1.014 69 T CB 0.773 69.729 68.868 0.147 0.000 0.914 69 T HN 0.584 nan 8.240 nan 0.000 0.509 70 A N 4.946 127.709 122.820 -0.094 0.000 2.310 70 A HA 0.677 4.997 4.320 -0.000 0.000 0.304 70 A C -0.291 177.203 177.584 -0.150 0.000 1.231 70 A CA -0.740 51.239 52.037 -0.096 0.000 0.799 70 A CB 0.477 19.447 19.000 -0.049 0.000 1.162 70 A HN 0.836 nan 8.150 nan 0.000 0.486 71 L N 2.843 123.945 121.223 -0.202 0.000 2.289 71 L HA 0.474 4.814 4.340 -0.000 0.000 0.285 71 L C -0.620 176.174 176.870 -0.128 0.000 1.049 71 L CA -0.818 53.920 54.840 -0.170 0.000 0.804 71 L CB 1.500 43.425 42.059 -0.223 0.000 1.195 71 L HN 0.642 nan 8.230 nan 0.000 0.428 72 L N 4.881 126.082 121.223 -0.037 0.000 2.280 72 L HA 0.447 4.787 4.340 -0.000 0.000 0.287 72 L C -0.565 176.329 176.870 0.038 0.000 1.023 72 L CA -0.145 54.670 54.840 -0.041 0.000 0.819 72 L CB 1.614 43.648 42.059 -0.042 0.000 1.212 72 L HN 0.268 nan 8.230 nan 0.000 0.420 73 V N 5.771 125.647 119.914 -0.062 0.000 2.294 73 V HA 0.368 4.487 4.120 -0.000 0.000 0.272 73 V C -0.123 175.979 176.094 0.013 0.000 1.027 73 V CA -0.560 61.746 62.300 0.010 0.000 0.823 73 V CB 0.883 32.630 31.823 -0.127 0.000 1.030 73 V HN 0.758 nan 8.190 nan 0.000 0.457 74 Q N 2.909 122.745 119.800 0.060 0.000 2.267 74 Q HA 0.582 4.922 4.340 -0.000 0.000 0.255 74 Q C 0.300 176.235 176.000 -0.108 0.000 0.923 74 Q CA -0.273 55.490 55.803 -0.067 0.000 0.925 74 Q CB 1.766 30.430 28.738 -0.124 0.000 1.195 74 Q HN 0.813 nan 8.270 nan 0.000 0.417 75 T N -0.848 113.649 114.554 -0.096 0.000 2.901 75 T HA 0.589 4.939 4.350 -0.000 0.000 0.293 75 T C -2.592 172.067 174.700 -0.070 0.000 1.084 75 T CA -2.268 59.805 62.100 -0.047 0.000 1.008 75 T CB 1.616 70.505 68.868 0.035 0.000 1.170 75 T HN 0.234 nan 8.240 nan 0.000 0.509 79 G N 1.370 110.134 108.800 -0.059 0.000 2.955 79 G HA2 0.152 4.112 3.960 -0.000 0.000 0.604 79 G HA3 0.152 4.112 3.960 -0.000 0.000 0.604 79 G C 0.017 174.861 174.900 -0.094 0.000 1.572 79 G CA -0.206 44.846 45.100 -0.079 0.000 1.016 79 G HN 0.693 nan 8.290 nan 0.000 0.569 80 A N -0.102 122.649 122.820 -0.115 0.000 2.293 80 A HA 0.810 5.130 4.320 -0.000 0.000 0.302 80 A C 0.270 177.745 177.584 -0.182 0.000 1.119 80 A CA 0.017 51.974 52.037 -0.133 0.000 0.823 80 A CB 1.557 20.477 19.000 -0.133 0.000 1.097 80 A HN 1.853 nan 8.150 nan 0.000 0.491 81 V N 1.789 121.560 119.914 -0.238 0.000 2.513 81 V HA 0.544 4.664 4.120 -0.000 0.000 0.299 81 V C -0.526 175.357 176.094 -0.352 0.000 1.035 81 V CA -0.474 61.595 62.300 -0.386 0.000 0.889 81 V CB 1.325 32.736 31.823 -0.686 0.000 0.988 81 V HN 0.837 nan 8.190 nan 0.000 0.440 82 L N 5.398 126.416 121.223 -0.342 0.000 2.362 82 L HA 0.762 5.102 4.340 -0.000 0.000 0.271 82 L C -1.300 175.394 176.870 -0.293 0.000 1.002 82 L CA -0.203 54.476 54.840 -0.268 0.000 0.818 82 L CB 1.797 43.745 42.059 -0.185 0.000 1.298 82 L HN 0.553 nan 8.230 nan 0.000 0.420 83 L N 4.688 125.771 121.223 -0.232 0.000 2.342 83 L HA 0.594 4.934 4.340 -0.000 0.000 0.276 83 L C -0.995 175.869 176.870 -0.010 0.000 0.997 83 L CA -0.459 54.295 54.840 -0.144 0.000 0.838 83 L CB 1.376 43.348 42.059 -0.145 0.000 1.224 83 L HN 0.677 nan 8.230 nan 0.000 0.416 84 D N 2.243 122.672 120.400 0.048 0.000 11.016 84 D HA -0.151 4.488 4.640 -0.000 0.000 0.361 84 D C 0.692 176.992 176.300 -0.000 0.000 3.114 84 D CA 1.467 55.507 54.000 0.066 0.000 2.623 84 D CB 0.027 40.935 40.800 0.179 0.000 1.149 84 D HN 0.815 nan 8.370 nan 0.000 0.935 85 G N -0.454 108.341 108.800 -0.009 0.000 2.989 85 G HA2 0.592 4.552 3.960 -0.000 0.000 0.221 85 G HA3 0.592 4.552 3.960 -0.000 0.000 0.221 85 G C 0.814 175.695 174.900 -0.032 0.000 1.050 85 G CA 1.100 46.181 45.100 -0.031 0.000 0.913 85 G HN 1.297 nan 8.290 nan 0.000 0.587 86 G N 0.502 109.286 108.800 -0.027 0.000 2.484 86 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.225 86 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.225 86 G C 0.356 175.179 174.900 -0.128 0.000 1.250 86 G CA -0.064 44.999 45.100 -0.062 0.000 0.926 86 G HN 0.376 nan 8.290 nan 0.000 0.581 90 Q N 0.187 119.972 119.800 -0.025 0.000 2.365 90 Q HA 0.227 4.567 4.340 -0.000 0.000 0.203 90 Q C 1.063 177.050 176.000 -0.022 0.000 0.929 90 Q CA 0.487 56.279 55.803 -0.017 0.000 0.948 90 Q CB 0.027 28.754 28.738 -0.017 0.000 1.043 90 Q HN 0.434 nan 8.270 nan 0.000 0.505 91 M N 0.337 119.917 119.600 -0.033 0.000 2.505 91 M HA 0.215 4.695 4.480 -0.000 0.000 0.230 91 M C 1.553 177.866 176.300 0.022 0.000 1.153 91 M CA 0.197 55.481 55.300 -0.027 0.000 0.997 91 M CB 0.272 32.832 32.600 -0.066 0.000 1.606 91 M HN 0.325 nan 8.290 nan 0.000 0.481 92 A N -0.353 122.472 122.820 0.010 0.000 1.898 92 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 92 A C 2.242 179.836 177.584 0.016 0.000 1.181 92 A CA 1.927 53.968 52.037 0.007 0.000 0.620 92 A CB -0.473 18.525 19.000 -0.003 0.000 0.819 92 A HN 0.389 nan 8.150 nan 0.000 0.442 93 S N -1.668 114.048 115.700 0.027 0.000 2.371 93 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 93 S C 1.851 176.469 174.600 0.031 0.000 1.029 93 S CA 1.276 59.486 58.200 0.018 0.000 0.978 93 S CB -0.471 62.738 63.200 0.015 0.000 0.833 93 S HN 0.860 nan 8.310 nan 0.000 0.466 94 H N 1.682 120.729 119.070 -0.039 0.000 2.289 94 H HA -0.069 4.487 4.556 -0.000 0.000 0.296 94 H C 1.898 177.193 175.328 -0.055 0.000 1.091 94 H CA 1.958 57.980 56.048 -0.043 0.000 1.274 94 H CB -0.385 29.355 29.762 -0.037 0.000 1.364 94 H HN 0.245 nan 8.280 nan 0.000 0.490 95 L N -0.216 121.038 121.223 0.053 0.000 1.970 95 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 95 L C 2.722 179.525 176.870 -0.111 0.000 1.071 95 L CA 1.528 56.343 54.840 -0.042 0.000 0.751 95 L CB -0.620 41.437 42.059 -0.004 0.000 0.889 95 L HN 0.345 nan 8.230 nan 0.000 0.432 96 L N -0.397 120.780 121.223 -0.077 0.000 2.081 96 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 96 L C 2.173 178.975 176.870 -0.114 0.000 1.080 96 L CA 1.232 56.020 54.840 -0.088 0.000 0.754 96 L CB -0.579 41.443 42.059 -0.062 0.000 0.893 96 L HN 0.290 nan 8.230 nan 0.000 0.433 97 D N -0.407 119.917 120.400 -0.128 0.000 2.084 97 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 97 D C 2.002 178.185 176.300 -0.195 0.000 0.985 97 D CA 0.965 54.876 54.000 -0.149 0.000 0.826 97 D CB -0.221 40.489 40.800 -0.149 0.000 0.978 97 D HN 0.158 nan 8.370 nan 0.000 0.456 98 N N -0.149 118.391 118.700 -0.266 0.000 2.205 98 N HA -0.090 4.650 4.740 -0.000 0.000 0.186 98 N C 1.742 177.110 175.510 -0.237 0.000 1.015 98 N CA 0.645 53.533 53.050 -0.270 0.000 0.862 98 N CB -0.164 38.139 38.487 -0.307 0.000 0.986 98 N HN 0.309 nan 8.380 nan 0.000 0.429 99 M N -0.268 119.213 119.600 -0.199 0.000 2.319 99 M HA -0.072 4.408 4.480 -0.000 0.000 0.265 99 M C 1.786 177.975 176.300 -0.185 0.000 1.068 99 M CA 0.987 56.173 55.300 -0.191 0.000 1.118 99 M CB -0.004 32.506 32.600 -0.150 0.000 1.395 99 M HN -0.113 nan 8.290 nan 0.000 0.435 100 K N 1.309 121.612 120.400 -0.161 0.000 2.155 100 K HA 0.071 4.391 4.320 -0.000 0.000 0.203 100 K C 1.561 178.066 176.600 -0.158 0.000 1.052 100 K CA 1.225 57.428 56.287 -0.140 0.000 0.948 100 K CB -0.399 32.034 32.500 -0.112 0.000 0.728 100 K HN 0.219 nan 8.250 nan 0.000 0.448 101 A N 0.401 123.111 122.820 -0.184 0.000 2.255 101 A HA 0.027 4.347 4.320 -0.000 0.000 0.206 101 A C 1.026 178.443 177.584 -0.278 0.000 1.193 101 A CA 0.551 52.469 52.037 -0.198 0.000 0.794 101 A CB -0.144 18.741 19.000 -0.191 0.000 0.794 101 A HN 0.155 nan 8.150 nan 0.000 0.481 102 R N -1.723 118.595 120.500 -0.303 0.000 2.569 102 R HA 0.195 4.535 4.340 -0.000 0.000 0.422 102 R C 0.869 177.015 176.300 -0.257 0.000 0.980 102 R CA 0.551 56.419 56.100 -0.387 0.000 1.164 102 R CB 0.163 30.117 30.300 -0.577 0.000 1.520 102 R HN 0.718 nan 8.270 nan 0.000 0.567 103 G N 1.346 110.034 108.800 -0.186 0.000 2.160 103 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 103 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 103 G C 0.014 174.835 174.900 -0.132 0.000 1.008 103 G CA 0.410 45.428 45.100 -0.137 0.000 0.724 103 G HN 0.116 nan 8.290 nan 0.000 0.514 104 V N 2.070 121.895 119.914 -0.149 0.000 2.293 104 V HA 0.571 4.691 4.120 -0.000 0.000 0.275 104 V C 0.957 176.983 176.094 -0.113 0.000 1.021 104 V CA -0.086 62.135 62.300 -0.132 0.000 0.815 104 V CB 0.940 32.674 31.823 -0.148 0.000 1.025 104 V HN 0.697 nan 8.190 nan 0.000 0.448 105 T N 3.008 117.506 114.554 -0.094 0.000 2.899 105 T HA 0.288 4.638 4.350 -0.000 0.000 0.295 105 T C -1.479 173.174 174.700 -0.077 0.000 1.033 105 T CA -1.630 60.422 62.100 -0.080 0.000 1.084 105 T CB 1.457 70.285 68.868 -0.066 0.000 0.979 105 T HN 0.348 nan 8.240 nan 0.000 0.532 106 P HA -0.170 nan 4.420 nan 0.000 0.219 106 P C 1.367 178.629 177.300 -0.064 0.000 1.153 106 P CA 1.352 64.413 63.100 -0.066 0.000 0.865 106 P CB 0.033 31.700 31.700 -0.054 0.000 0.788 107 R N -1.386 119.079 120.500 -0.059 0.000 2.276 107 R HA -0.037 4.303 4.340 -0.000 0.000 0.203 107 R C 1.459 177.721 176.300 -0.062 0.000 1.017 107 R CA 0.772 56.839 56.100 -0.055 0.000 1.010 107 R CB -0.378 29.894 30.300 -0.047 0.000 0.900 107 R HN 0.196 nan 8.270 nan 0.000 0.469 108 D N -0.025 120.332 120.400 -0.072 0.000 2.323 108 D HA -0.044 4.596 4.640 -0.000 0.000 0.209 108 D C 0.011 176.255 176.300 -0.093 0.000 0.973 108 D CA 0.338 54.290 54.000 -0.080 0.000 0.874 108 D CB 0.141 40.889 40.800 -0.087 0.000 0.930 108 D HN 0.000 nan 8.370 nan 0.000 0.521 109 L N 1.356 122.522 121.223 -0.095 0.000 2.418 109 L HA 0.127 4.466 4.340 -0.000 0.000 0.274 109 L C 1.138 177.945 176.870 -0.105 0.000 1.135 109 L CA 0.490 55.264 54.840 -0.109 0.000 0.870 109 L CB 0.454 42.449 42.059 -0.106 0.000 1.154 109 L HN -0.208 nan 8.230 nan 0.000 0.462 110 R N 3.463 123.888 120.500 -0.125 0.000 2.243 110 R HA 0.339 4.679 4.340 -0.000 0.000 0.193 110 R C -0.818 175.398 176.300 -0.140 0.000 0.933 110 R CA -0.278 55.751 56.100 -0.117 0.000 1.105 110 R CB 0.379 30.612 30.300 -0.112 0.000 1.169 110 R HN 0.466 nan 8.270 nan 0.000 0.599 111 L N 1.017 122.123 121.223 -0.195 0.000 2.408 111 L HA 0.536 4.876 4.340 -0.000 0.000 0.268 111 L C -1.476 175.225 176.870 -0.282 0.000 0.986 111 L CA -0.551 54.142 54.840 -0.244 0.000 0.820 111 L CB 2.082 43.947 42.059 -0.323 0.000 1.303 111 L HN -0.059 nan 8.230 nan 0.000 0.411 112 I N 5.405 125.826 120.570 -0.248 0.000 2.433 112 I HA 0.466 4.635 4.170 -0.000 0.000 0.292 112 I C -0.738 175.204 176.117 -0.290 0.000 1.001 112 I CA -0.506 60.648 61.300 -0.243 0.000 1.119 112 I CB 1.695 39.606 38.000 -0.148 0.000 1.289 112 I HN 0.470 nan 8.210 nan 0.000 0.438 113 L N 6.379 127.382 121.223 -0.368 0.000 2.303 113 L HA 0.691 5.031 4.340 -0.000 0.000 0.266 113 L C -0.900 175.874 176.870 -0.159 0.000 1.011 113 L CA -0.972 53.599 54.840 -0.449 0.000 0.818 113 L CB 2.326 43.742 42.059 -1.070 0.000 1.326 113 L HN 0.415 nan 8.230 nan 0.000 0.435 114 L N -0.496 120.772 121.223 0.074 0.000 2.422 114 L HA 0.331 4.671 4.340 -0.000 0.000 0.264 114 L C 0.761 177.846 176.870 0.359 0.000 0.984 114 L CA -0.347 54.605 54.840 0.187 0.000 0.819 114 L CB 2.384 44.519 42.059 0.126 0.000 1.330 114 L HN 0.774 nan 8.230 nan 0.000 0.410 115 S N 0.124 115.963 115.700 0.232 0.000 2.335 115 S HA -0.025 4.445 4.470 -0.000 0.000 0.216 115 S C 0.427 175.159 174.600 0.219 0.000 1.032 115 S CA 0.893 59.179 58.200 0.145 0.000 1.000 115 S CB -0.339 62.807 63.200 -0.091 0.000 0.928 115 S HN 0.825 nan 8.310 nan 0.000 0.434 116 H N -1.275 117.820 119.070 0.041 0.000 3.014 116 H HA 0.644 5.200 4.556 -0.000 0.000 0.337 116 H C -1.226 174.148 175.328 0.077 0.000 1.320 116 H CA -0.560 55.513 56.048 0.041 0.000 1.128 116 H CB 1.113 30.880 29.762 0.007 0.000 1.862 116 H HN 0.263 nan 8.280 nan 0.000 0.536 117 A N 2.049 124.905 122.820 0.061 0.000 3.197 117 A HA 0.189 4.509 4.320 -0.000 0.000 0.263 117 A C -0.315 177.383 177.584 0.190 0.000 1.524 117 A CA -0.317 51.773 52.037 0.089 0.000 1.176 117 A CB -1.404 17.712 19.000 0.192 0.000 1.096 117 A HN 0.665 nan 8.150 nan 0.000 0.655 118 H N -0.933 118.093 119.070 -0.075 0.000 2.482 118 H HA 0.412 4.968 4.556 -0.000 0.000 0.344 118 H C 1.598 176.730 175.328 -0.328 0.000 1.151 118 H CA -0.373 55.663 56.048 -0.021 0.000 1.300 118 H CB 1.684 31.522 29.762 0.128 0.000 1.494 118 H HN 0.416 nan 8.280 nan 0.000 0.542 119 A N 2.205 124.927 122.820 -0.163 0.000 1.917 119 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 119 A C 1.684 179.052 177.584 -0.360 0.000 1.182 119 A CA 1.861 53.677 52.037 -0.368 0.000 0.633 119 A CB -0.350 18.629 19.000 -0.035 0.000 0.819 119 A HN 0.693 nan 8.150 nan 0.000 0.448 120 N N -1.074 117.411 118.700 -0.359 0.000 2.449 120 N HA 0.032 4.771 4.740 -0.000 0.000 0.191 120 N C 0.701 175.836 175.510 -0.623 0.000 1.161 120 N CA 0.572 53.346 53.050 -0.460 0.000 0.863 120 N CB 0.002 38.212 38.487 -0.461 0.000 0.980 120 N HN 0.679 nan 8.380 nan 0.000 0.458 121 H N -2.062 116.894 119.070 -0.189 0.000 2.916 121 H HA 0.377 4.933 4.556 -0.000 0.000 0.229 121 H C 0.723 175.928 175.328 -0.206 0.000 0.917 121 H CA 0.282 56.221 56.048 -0.182 0.000 1.048 121 H CB 0.327 29.950 29.762 -0.231 0.000 1.417 121 H HN 0.130 nan 8.280 nan 0.000 0.445 122 A N 1.046 123.725 122.820 -0.235 0.000 2.430 122 A HA 0.367 4.687 4.320 -0.000 0.000 0.243 122 A C 2.244 179.591 177.584 -0.395 0.000 1.254 122 A CA 0.654 52.529 52.037 -0.270 0.000 0.914 122 A CB -0.398 18.457 19.000 -0.241 0.000 0.998 122 A HN 0.322 nan 8.150 nan 0.000 0.515 123 G N 1.990 110.532 108.800 -0.431 0.000 2.574 123 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 123 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 123 G C -0.484 174.356 174.900 -0.101 0.000 1.173 123 G CA 1.652 46.558 45.100 -0.324 0.000 0.772 123 G HN 0.531 nan 8.290 nan 0.000 0.585 124 P HA 0.320 nan 4.420 nan 0.000 0.266 124 P C 1.241 178.534 177.300 -0.011 0.000 1.561 124 P CA -0.278 62.810 63.100 -0.021 0.000 1.089 124 P CB 0.871 32.554 31.700 -0.028 0.000 1.534 125 V N 0.457 120.367 119.914 -0.008 0.000 2.490 125 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 125 V C 2.511 178.614 176.094 0.016 0.000 1.061 125 V CA 2.436 64.735 62.300 -0.001 0.000 1.064 125 V CB -1.118 30.712 31.823 0.012 0.000 0.670 125 V HN 0.179 nan 8.190 nan 0.000 0.461 126 A N -0.360 122.487 122.820 0.044 0.000 1.898 126 A HA -0.190 4.130 4.320 -0.000 0.000 0.214 126 A C 2.244 179.837 177.584 0.015 0.000 1.183 126 A CA 1.484 53.542 52.037 0.034 0.000 0.622 126 A CB -0.441 18.591 19.000 0.052 0.000 0.824 126 A HN 0.601 nan 8.150 nan 0.000 0.444 127 E N 0.092 120.301 120.200 0.015 0.000 2.118 127 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 127 E C 1.836 178.431 176.600 -0.010 0.000 0.992 127 E CA 1.188 57.589 56.400 0.002 0.000 0.804 127 E CB -0.249 29.453 29.700 0.003 0.000 0.741 127 E HN 0.620 nan 8.360 nan 0.000 0.458 128 L N 0.570 121.784 121.223 -0.015 0.000 2.005 128 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 128 L C 2.693 179.544 176.870 -0.032 0.000 1.072 128 L CA 1.463 56.285 54.840 -0.030 0.000 0.744 128 L CB -0.407 41.628 42.059 -0.040 0.000 0.895 128 L HN 0.070 nan 8.230 nan 0.000 0.433 129 K N -0.166 120.218 120.400 -0.027 0.000 2.218 129 K HA -0.200 4.120 4.320 -0.000 0.000 0.205 129 K C 2.201 178.787 176.600 -0.023 0.000 1.046 129 K CA 1.345 57.616 56.287 -0.027 0.000 0.933 129 K CB -0.092 32.397 32.500 -0.017 0.000 0.728 129 K HN 0.351 nan 8.250 nan 0.000 0.454 130 R N -0.048 120.442 120.500 -0.017 0.000 2.100 130 R HA 0.021 4.361 4.340 -0.000 0.000 0.220 130 R C 1.966 178.253 176.300 -0.021 0.000 1.091 130 R CA 0.697 56.787 56.100 -0.016 0.000 0.986 130 R CB -0.006 30.288 30.300 -0.010 0.000 0.888 130 R HN 0.091 nan 8.270 nan 0.000 0.444 131 R N 0.549 121.035 120.500 -0.024 0.000 2.310 131 R HA 0.036 4.376 4.340 -0.000 0.000 0.202 131 R C 0.641 176.920 176.300 -0.036 0.000 0.933 131 R CA 0.694 56.777 56.100 -0.028 0.000 1.054 131 R CB 0.514 30.798 30.300 -0.027 0.000 0.985 131 R HN 0.198 nan 8.270 nan 0.000 0.489 132 T N -5.055 109.475 114.554 -0.039 0.000 2.838 132 T HA 0.403 4.753 4.350 -0.000 0.000 0.292 132 T C 0.695 175.368 174.700 -0.045 0.000 1.113 132 T CA -0.754 61.318 62.100 -0.047 0.000 1.008 132 T CB 2.021 70.854 68.868 -0.059 0.000 1.259 132 T HN -0.017 nan 8.240 nan 0.000 0.520 133 G N -0.023 108.747 108.800 -0.050 0.000 3.440 133 G HA2 0.514 4.474 3.960 -0.000 0.000 0.263 133 G HA3 0.514 4.474 3.960 -0.000 0.000 0.263 133 G C 0.492 175.359 174.900 -0.056 0.000 1.236 133 G CA -0.065 45.007 45.100 -0.047 0.000 0.927 133 G HN 1.115 nan 8.290 nan 0.000 0.530 134 A N 0.704 123.487 122.820 -0.063 0.000 2.340 134 A HA 0.667 4.987 4.320 -0.000 0.000 0.268 134 A C 0.332 177.876 177.584 -0.067 0.000 1.100 134 A CA -0.229 51.762 52.037 -0.077 0.000 0.803 134 A CB 0.883 19.830 19.000 -0.089 0.000 1.043 134 A HN 0.228 nan 8.150 nan 0.000 0.488 135 K N 0.915 121.268 120.400 -0.078 0.000 2.281 135 K HA 0.627 4.947 4.320 -0.000 0.000 0.242 135 K C -1.334 175.217 176.600 -0.081 0.000 0.971 135 K CA -0.714 55.534 56.287 -0.065 0.000 0.834 135 K CB 2.222 34.689 32.500 -0.055 0.000 1.181 135 K HN 0.379 nan 8.250 nan 0.000 0.435 136 V N 1.150 121.030 119.914 -0.056 0.000 2.459 136 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 136 V C -0.530 175.545 176.094 -0.031 0.000 1.029 136 V CA -0.845 61.420 62.300 -0.058 0.000 0.874 136 V CB 1.543 33.351 31.823 -0.026 0.000 0.985 136 V HN 0.901 nan 8.190 nan 0.000 0.438 137 A N 3.854 126.648 122.820 -0.044 0.000 2.331 137 A HA 1.013 5.333 4.320 -0.000 0.000 0.320 137 A C -0.200 177.457 177.584 0.122 0.000 1.138 137 A CA -0.012 52.044 52.037 0.032 0.000 0.790 137 A CB 1.464 20.477 19.000 0.021 0.000 1.206 137 A HN 1.584 nan 8.150 nan 0.000 0.470 138 A N 2.329 125.253 122.820 0.173 0.000 2.601 138 A HA 0.695 5.015 4.320 -0.000 0.000 0.291 138 A C -0.556 177.131 177.584 0.173 0.000 1.075 138 A CA -0.605 51.560 52.037 0.213 0.000 0.671 138 A CB 0.740 19.822 19.000 0.138 0.000 1.277 138 A HN 1.326 nan 8.150 nan 0.000 0.417 139 N N 0.470 119.236 118.700 0.110 0.000 2.379 139 N HA 0.523 5.262 4.740 -0.000 0.000 0.260 139 N C 1.149 176.656 175.510 -0.004 0.000 1.254 139 N CA 0.200 53.270 53.050 0.034 0.000 0.958 139 N CB 0.404 38.692 38.487 -0.332 0.000 1.208 139 N HN 0.969 nan 8.380 nan 0.000 0.532 140 A N -0.074 122.745 122.820 -0.003 0.000 1.865 140 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 140 A C 1.889 179.454 177.584 -0.033 0.000 1.191 140 A CA 1.446 53.483 52.037 -0.001 0.000 0.623 140 A CB -0.865 18.144 19.000 0.014 0.000 0.826 140 A HN 0.762 nan 8.150 nan 0.000 0.444 141 E N 0.169 120.318 120.200 -0.085 0.000 2.033 141 E HA -0.171 4.179 4.350 -0.000 0.000 0.199 141 E C 2.439 179.015 176.600 -0.039 0.000 1.011 141 E CA 1.621 57.973 56.400 -0.081 0.000 0.815 141 E CB -0.763 28.856 29.700 -0.135 0.000 0.755 141 E HN 0.545 nan 8.360 nan 0.000 0.451 142 S N 0.780 116.452 115.700 -0.046 0.000 2.359 142 S HA -0.188 4.282 4.470 -0.000 0.000 0.224 142 S C 2.078 176.706 174.600 0.046 0.000 1.035 142 S CA 1.301 59.514 58.200 0.021 0.000 1.018 142 S CB -0.321 62.901 63.200 0.036 0.000 0.876 142 S HN 0.450 nan 8.310 nan 0.000 0.448 143 A N 1.271 124.112 122.820 0.034 0.000 1.940 143 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 143 A C 2.446 180.050 177.584 0.034 0.000 1.176 143 A CA 1.948 54.011 52.037 0.042 0.000 0.631 143 A CB -1.061 17.962 19.000 0.038 0.000 0.814 143 A HN 0.574 nan 8.150 nan 0.000 0.446 144 V N -2.445 117.481 119.914 0.020 0.000 2.323 144 V HA -0.121 3.999 4.120 -0.000 0.000 0.244 144 V C 2.252 178.359 176.094 0.022 0.000 1.041 144 V CA 1.804 64.112 62.300 0.013 0.000 1.025 144 V CB -1.014 30.808 31.823 -0.001 0.000 0.656 144 V HN 0.310 nan 8.190 nan 0.000 0.451 145 L N 0.127 121.375 121.223 0.042 0.000 2.079 145 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 145 L C 2.290 179.211 176.870 0.086 0.000 1.081 145 L CA 2.369 57.253 54.840 0.072 0.000 0.752 145 L CB -0.768 41.362 42.059 0.119 0.000 0.896 145 L HN 0.491 nan 8.230 nan 0.000 0.433 146 L N -0.558 120.732 121.223 0.111 0.000 2.109 146 L HA 0.023 4.362 4.340 -0.000 0.000 0.207 146 L C 2.368 179.267 176.870 0.049 0.000 1.086 146 L CA 1.699 56.630 54.840 0.152 0.000 0.760 146 L CB -0.671 41.481 42.059 0.155 0.000 0.910 146 L HN 0.201 nan 8.230 nan 0.000 0.437 147 A N 0.405 123.239 122.820 0.024 0.000 2.172 147 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 147 A C 1.980 179.539 177.584 -0.042 0.000 1.154 147 A CA 1.354 53.389 52.037 -0.005 0.000 0.701 147 A CB -0.617 18.385 19.000 0.003 0.000 0.789 147 A HN 0.683 nan 8.150 nan 0.000 0.465 148 R N -1.972 118.489 120.500 -0.066 0.000 2.577 148 R HA 0.395 4.735 4.340 -0.000 0.000 0.344 148 R C 0.865 177.040 176.300 -0.209 0.000 1.037 148 R CA 0.393 56.433 56.100 -0.099 0.000 1.102 148 R CB -0.658 29.607 30.300 -0.058 0.000 1.313 148 R HN 0.593 nan 8.270 nan 0.000 0.561 149 G N 0.781 109.352 108.800 -0.382 0.000 2.203 149 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.263 149 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.263 149 G C 0.873 175.128 174.900 -1.076 0.000 1.012 149 G CA 0.394 44.929 45.100 -0.942 0.000 0.749 149 G HN 1.037 nan 8.290 nan 0.000 0.512 150 G N -1.803 106.756 108.800 -0.401 0.000 2.143 150 G HA2 0.080 4.040 3.960 -0.000 0.000 0.249 150 G HA3 0.080 4.040 3.960 -0.000 0.000 0.249 150 G C 0.821 175.744 174.900 0.038 0.000 0.981 150 G CA 1.355 46.489 45.100 0.057 0.000 0.665 150 G HN 2.427 nan 8.290 nan 0.000 0.528 151 S N -0.451 115.222 115.700 -0.045 0.000 2.632 151 S HA 0.473 4.943 4.470 -0.000 0.000 0.267 151 S C 0.511 175.126 174.600 0.025 0.000 1.276 151 S CA 0.895 59.089 58.200 -0.010 0.000 0.998 151 S CB 1.543 64.715 63.200 -0.046 0.000 0.953 151 S HN 1.544 nan 8.310 nan 0.000 0.547 152 D N -0.004 120.413 120.400 0.028 0.000 2.704 152 D HA -0.221 4.419 4.640 -0.000 0.000 0.232 152 D C -0.601 175.731 176.300 0.053 0.000 1.183 152 D CA 1.114 55.130 54.000 0.027 0.000 0.647 152 D CB -1.789 39.013 40.800 0.003 0.000 1.013 152 D HN 0.785 nan 8.370 nan 0.000 0.415 153 D N -0.495 119.967 120.400 0.103 0.000 2.414 153 D HA 0.082 4.722 4.640 -0.000 0.000 0.242 153 D C 1.819 178.182 176.300 0.106 0.000 1.129 153 D CA -0.303 53.800 54.000 0.172 0.000 0.885 153 D CB 0.547 41.515 40.800 0.280 0.000 1.198 153 D HN 0.249 nan 8.370 nan 0.000 0.437 154 L N 2.689 123.965 121.223 0.087 0.000 2.187 154 L HA -0.179 4.160 4.340 -0.000 0.000 0.213 154 L C 1.291 177.919 176.870 -0.403 0.000 1.100 154 L CA 1.095 55.851 54.840 -0.139 0.000 0.765 154 L CB -0.433 41.554 42.059 -0.121 0.000 0.904 154 L HN 0.660 nan 8.230 nan 0.000 0.437 155 H N -3.689 115.374 119.070 -0.011 0.000 3.266 155 H HA 0.119 4.675 4.556 -0.000 0.000 0.246 155 H C 1.266 176.537 175.328 -0.094 0.000 0.998 155 H CA 0.200 56.178 56.048 -0.117 0.000 1.152 155 H CB 0.501 30.034 29.762 -0.381 0.000 1.466 155 H HN 0.197 nan 8.280 nan 0.000 0.481 156 F N 1.586 121.608 119.950 0.120 0.000 2.695 156 F HA 0.300 4.826 4.527 -0.000 0.000 0.303 156 F C 1.532 177.359 175.800 0.045 0.000 1.091 156 F CA 0.561 58.611 58.000 0.082 0.000 1.300 156 F CB 0.788 39.823 39.000 0.058 0.000 1.071 156 F HN 0.186 nan 8.300 nan 0.000 0.578 161 G N 0.925 109.795 108.800 0.116 0.000 2.650 161 G HA2 0.138 4.098 3.960 -0.000 0.000 0.214 161 G HA3 0.138 4.098 3.960 -0.000 0.000 0.214 161 G C 0.877 175.838 174.900 0.102 0.000 1.136 161 G CA 0.199 45.372 45.100 0.121 0.000 0.789 161 G HN 0.419 nan 8.290 nan 0.000 0.536 162 I N -1.808 118.811 120.570 0.082 0.000 2.623 162 I HA 0.484 4.654 4.170 -0.000 0.000 0.275 162 I C -1.063 175.099 176.117 0.075 0.000 1.108 162 I CA -0.580 60.738 61.300 0.030 0.000 1.120 162 I CB 1.573 39.500 38.000 -0.121 0.000 1.249 162 I HN -0.324 nan 8.210 nan 0.000 0.500 163 T N 4.592 119.189 114.554 0.073 0.000 2.855 163 T HA 0.720 5.070 4.350 -0.000 0.000 0.281 163 T C -0.976 173.782 174.700 0.097 0.000 1.007 163 T CA -0.282 61.834 62.100 0.027 0.000 1.009 163 T CB 1.453 70.310 68.868 -0.018 0.000 0.983 163 T HN 0.596 nan 8.240 nan 0.000 0.455 164 Y N 0.830 121.131 120.300 0.003 0.000 2.677 164 Y HA 0.750 5.300 4.550 -0.000 0.000 0.334 164 Y C -3.147 172.755 175.900 0.003 0.000 1.154 164 Y CA -3.400 54.700 58.100 -0.002 0.000 1.070 164 Y CB -0.259 38.198 38.460 -0.006 0.000 1.294 164 Y HN 0.335 nan 8.280 nan 0.000 0.475 165 P HA 0.181 nan 4.420 nan 0.000 0.264 165 P C -2.527 174.789 177.300 0.026 0.000 1.193 165 P CA -0.404 62.733 63.100 0.061 0.000 0.763 165 P CB 0.340 32.098 31.700 0.097 0.000 0.810 169 N N 0.897 119.610 118.700 0.022 0.000 2.518 169 N HA 0.575 5.315 4.740 -0.000 0.000 0.283 169 N C 0.145 175.667 175.510 0.020 0.000 1.119 169 N CA 0.352 53.413 53.050 0.018 0.000 0.983 169 N CB 1.848 40.340 38.487 0.009 0.000 1.139 169 N HN 0.989 nan 8.380 nan 0.000 0.465 170 A N 1.021 123.855 122.820 0.024 0.000 2.331 170 A HA 0.265 4.585 4.320 -0.000 0.000 0.283 170 A C 0.191 177.785 177.584 0.017 0.000 1.142 170 A CA -0.440 51.612 52.037 0.025 0.000 0.812 170 A CB 0.229 19.252 19.000 0.038 0.000 1.074 170 A HN 0.672 nan 8.150 nan 0.000 0.497 171 D N 0.019 120.425 120.400 0.009 0.000 2.346 171 D HA 0.141 4.781 4.640 -0.000 0.000 0.206 171 D C 0.698 177.006 176.300 0.013 0.000 1.001 171 D CA 0.660 54.663 54.000 0.005 0.000 0.871 171 D CB 0.329 41.123 40.800 -0.009 0.000 0.943 171 D HN 0.484 nan 8.370 nan 0.000 0.518 172 R N 0.778 121.292 120.500 0.024 0.000 2.584 172 R HA 0.352 4.692 4.340 -0.000 0.000 0.276 172 R C -1.823 174.518 176.300 0.068 0.000 1.046 172 R CA -0.645 55.479 56.100 0.040 0.000 0.906 172 R CB 1.381 31.702 30.300 0.034 0.000 1.215 172 R HN -0.128 nan 8.270 nan 0.000 0.449 173 I N 5.177 125.793 120.570 0.077 0.000 2.377 173 I HA 0.320 4.490 4.170 -0.000 0.000 0.293 173 I C 0.252 176.449 176.117 0.132 0.000 0.987 173 I CA -0.805 60.557 61.300 0.103 0.000 1.185 173 I CB 1.532 39.582 38.000 0.083 0.000 1.341 173 I HN 0.380 nan 8.210 nan 0.000 0.455 174 V N 4.199 124.229 119.914 0.194 0.000 2.667 174 V HA 0.650 4.770 4.120 -0.000 0.000 0.308 174 V C 0.090 176.336 176.094 0.253 0.000 1.048 174 V CA -0.846 61.583 62.300 0.215 0.000 0.928 174 V CB 2.161 34.167 31.823 0.304 0.000 1.004 174 V HN 0.556 nan 8.190 nan 0.000 0.444 175 M N 1.723 121.387 119.600 0.107 0.000 2.513 175 M HA 0.458 4.937 4.480 -0.000 0.000 0.291 175 M C -0.147 175.870 176.300 -0.473 0.000 1.190 175 M CA -0.484 54.804 55.300 -0.020 0.000 0.960 175 M CB 0.774 33.343 32.600 -0.053 0.000 1.517 175 M HN 0.930 nan 8.290 nan 0.000 0.499 176 D N 0.372 120.155 120.400 -1.028 0.000 2.458 176 D HA 0.313 4.953 4.640 -0.000 0.000 0.243 176 D C 0.989 176.907 176.300 -0.637 0.000 1.146 176 D CA 1.654 54.816 54.000 -1.396 0.000 0.877 176 D CB 0.378 40.490 40.800 -1.147 0.000 1.176 176 D HN 0.789 nan 8.370 nan 0.000 0.461 177 G N 3.144 111.602 108.800 -0.570 0.000 2.160 177 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.251 177 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.251 177 G C 0.310 175.062 174.900 -0.248 0.000 1.008 177 G CA 0.511 45.369 45.100 -0.403 0.000 0.724 177 G HN 0.645 nan 8.290 nan 0.000 0.514 178 E N -0.040 120.039 120.200 -0.202 0.000 2.313 178 E HA 0.521 4.871 4.350 -0.000 0.000 0.276 178 E C 0.712 177.339 176.600 0.046 0.000 1.031 178 E CA -0.290 56.080 56.400 -0.051 0.000 0.857 178 E CB 1.278 30.981 29.700 0.005 0.000 1.040 178 E HN 0.865 nan 8.360 nan 0.000 0.408 179 V N 3.036 123.003 119.914 0.089 0.000 2.547 179 V HA 0.604 4.724 4.120 -0.000 0.000 0.299 179 V C -0.455 175.758 176.094 0.198 0.000 1.040 179 V CA -0.615 61.787 62.300 0.170 0.000 0.913 179 V CB 1.233 33.128 31.823 0.120 0.000 0.992 179 V HN 0.644 nan 8.190 nan 0.000 0.449 180 I N 4.009 124.744 120.570 0.276 0.000 2.439 180 I HA 0.394 4.564 4.170 -0.000 0.000 0.283 180 I C 0.087 176.344 176.117 0.234 0.000 1.023 180 I CA -0.151 61.272 61.300 0.206 0.000 1.100 180 I CB 2.055 40.144 38.000 0.149 0.000 1.238 180 I HN 0.697 nan 8.210 nan 0.000 0.445 181 T N 5.745 120.396 114.554 0.161 0.000 2.837 181 T HA 0.509 4.859 4.350 -0.000 0.000 0.285 181 T C -0.193 174.583 174.700 0.127 0.000 0.984 181 T CA -0.391 61.812 62.100 0.172 0.000 1.049 181 T CB 1.544 70.481 68.868 0.115 0.000 0.947 181 T HN 0.200 nan 8.240 nan 0.000 0.472 182 V N 2.340 122.356 119.914 0.171 0.000 2.409 182 V HA 0.619 4.739 4.120 -0.000 0.000 0.290 182 V C 0.815 176.969 176.094 0.101 0.000 1.017 182 V CA -0.799 61.557 62.300 0.094 0.000 0.841 182 V CB 1.023 32.864 31.823 0.031 0.000 1.003 182 V HN 1.187 nan 8.190 nan 0.000 0.426 183 G N 3.536 112.370 108.800 0.057 0.000 2.350 183 G HA2 0.104 4.064 3.960 -0.000 0.000 0.298 183 G HA3 0.104 4.064 3.960 -0.000 0.000 0.298 183 G C 1.255 176.194 174.900 0.066 0.000 1.037 183 G CA 0.790 45.919 45.100 0.049 0.000 1.074 183 G HN 2.308 nan 8.290 nan 0.000 0.511 184 G N -1.223 107.616 108.800 0.066 0.000 2.302 184 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.263 184 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.263 184 G C 0.619 175.563 174.900 0.073 0.000 0.995 184 G CA 0.703 45.841 45.100 0.064 0.000 0.622 184 G HN 1.489 nan 8.290 nan 0.000 0.538 185 I N 1.499 122.123 120.570 0.091 0.000 2.416 185 I HA 0.421 4.591 4.170 -0.000 0.000 0.288 185 I C 0.392 176.546 176.117 0.061 0.000 1.051 185 I CA -0.766 60.568 61.300 0.056 0.000 1.375 185 I CB 1.547 39.582 38.000 0.058 0.000 1.407 185 I HN -0.106 nan 8.210 nan 0.000 0.516 186 V N 7.189 127.096 119.914 -0.011 0.000 2.398 186 V HA 0.342 4.462 4.120 -0.000 0.000 0.286 186 V C -0.410 175.686 176.094 0.003 0.000 1.026 186 V CA -0.457 61.890 62.300 0.077 0.000 0.868 186 V CB 0.975 32.853 31.823 0.091 0.000 0.982 186 V HN 0.351 nan 8.190 nan 0.000 0.443 187 F N 2.183 122.272 119.950 0.231 0.000 2.411 187 F HA 0.570 5.097 4.527 -0.000 0.000 0.352 187 F C 0.738 176.808 175.800 0.450 0.000 1.123 187 F CA -0.405 57.820 58.000 0.375 0.000 1.044 187 F CB 1.793 40.926 39.000 0.221 0.000 1.135 187 F HN 0.353 nan 8.300 nan 0.000 0.461 188 T N 2.593 117.497 114.554 0.585 0.000 2.824 188 T HA 0.708 5.058 4.350 -0.000 0.000 0.280 188 T C -0.270 174.453 174.700 0.039 0.000 0.995 188 T CA -0.677 61.581 62.100 0.263 0.000 1.009 188 T CB 1.561 70.472 68.868 0.071 0.000 0.955 188 T HN 0.662 nan 8.240 nan 0.000 0.452 189 A N 3.141 125.737 122.820 -0.375 0.000 2.290 189 A HA 0.563 4.883 4.320 -0.000 0.000 0.310 189 A C -0.356 176.806 177.584 -0.703 0.000 1.202 189 A CA -0.680 50.862 52.037 -0.825 0.000 0.837 189 A CB 0.258 18.795 19.000 -0.771 0.000 1.139 189 A HN 0.954 nan 8.150 nan 0.000 0.509 190 H N 3.009 121.896 119.070 -0.305 0.000 2.708 190 H HA 0.284 4.840 4.556 -0.000 0.000 0.320 190 H C -1.191 174.142 175.328 0.008 0.000 0.991 190 H CA -0.540 55.420 56.048 -0.146 0.000 1.243 190 H CB 0.828 30.540 29.762 -0.083 0.000 1.446 190 H HN 0.503 nan 8.280 nan 0.000 0.502 191 F N 4.494 124.389 119.950 -0.091 0.000 2.504 191 F HA 0.161 4.688 4.527 -0.000 0.000 0.369 191 F C 0.873 176.633 175.800 -0.066 0.000 1.082 191 F CA -0.520 57.427 58.000 -0.089 0.000 1.216 191 F CB 0.269 39.224 39.000 -0.076 0.000 1.108 191 F HN 0.491 nan 8.300 nan 0.000 0.554 195 G N 0.925 109.480 108.800 -0.408 0.000 3.594 195 G HA2 0.171 4.131 3.960 -0.000 0.000 0.107 195 G HA3 0.171 4.131 3.960 -0.000 0.000 0.107 195 G C 0.931 175.587 174.900 -0.407 0.000 1.307 195 G CA 1.076 45.542 45.100 -1.057 0.000 1.089 195 G HN 1.453 nan 8.290 nan 0.000 0.364 196 H N 1.803 120.738 119.070 -0.225 0.000 2.390 196 H HA 0.098 4.654 4.556 -0.000 0.000 0.298 196 H C 1.215 176.614 175.328 0.119 0.000 1.106 196 H CA 2.765 58.865 56.048 0.086 0.000 1.297 196 H CB 0.047 29.721 29.762 -0.147 0.000 1.375 196 H HN 0.636 nan 8.280 nan 0.000 0.509 197 T N -5.171 109.368 114.554 -0.026 0.000 2.900 197 T HA 0.264 4.613 4.350 -0.000 0.000 0.303 197 T C -2.291 172.439 174.700 0.050 0.000 1.142 197 T CA -1.733 60.379 62.100 0.020 0.000 1.007 197 T CB 2.114 70.966 68.868 -0.026 0.000 1.156 197 T HN -0.233 nan 8.240 nan 0.000 0.490 198 P HA 0.077 nan 4.420 nan 0.000 0.219 198 P C 1.358 178.606 177.300 -0.087 0.000 1.146 198 P CA 1.134 64.250 63.100 0.025 0.000 0.808 198 P CB -0.155 31.493 31.700 -0.087 0.000 0.779 199 G N -1.754 106.988 108.800 -0.097 0.000 3.233 199 G HA2 0.027 3.987 3.960 -0.000 0.000 0.234 199 G HA3 0.027 3.987 3.960 -0.000 0.000 0.234 199 G C 0.224 175.032 174.900 -0.153 0.000 1.137 199 G CA -0.011 44.975 45.100 -0.190 0.000 0.763 199 G HN 0.108 nan 8.290 nan 0.000 0.549 200 S N 0.963 116.613 115.700 -0.083 0.000 2.593 200 S HA 0.293 4.762 4.470 -0.000 0.000 0.300 200 S C 0.280 174.840 174.600 -0.066 0.000 1.267 200 S CA 0.563 58.737 58.200 -0.044 0.000 1.065 200 S CB 0.567 63.716 63.200 -0.085 0.000 0.807 200 S HN 0.278 nan 8.310 nan 0.000 0.499 201 T N 2.407 116.952 114.554 -0.015 0.000 2.903 201 T HA 0.683 5.032 4.350 -0.000 0.000 0.299 201 T C -0.679 173.982 174.700 -0.065 0.000 1.093 201 T CA -0.548 61.519 62.100 -0.055 0.000 1.002 201 T CB 1.761 70.566 68.868 -0.106 0.000 1.127 201 T HN 0.656 nan 8.240 nan 0.000 0.488 202 A N 1.615 124.376 122.820 -0.099 0.000 2.331 202 A HA 0.743 5.063 4.320 -0.000 0.000 0.320 202 A C -1.683 175.913 177.584 0.021 0.000 1.138 202 A CA -0.759 51.278 52.037 -0.000 0.000 0.790 202 A CB 0.671 19.689 19.000 0.031 0.000 1.206 202 A HN 0.819 nan 8.150 nan 0.000 0.470 203 W N 1.379 122.918 121.300 0.398 0.000 2.475 203 W HA 0.549 5.209 4.660 -0.000 0.000 0.317 203 W C 0.156 177.044 176.519 0.614 0.000 1.046 203 W CA -0.132 57.550 57.345 0.562 0.000 1.215 203 W CB 2.305 32.128 29.460 0.605 0.000 1.335 203 W HN 0.732 nan 8.180 nan 0.000 0.471 204 T N 0.458 115.470 114.554 0.765 0.000 2.812 204 T HA 0.723 5.073 4.350 -0.000 0.000 0.282 204 T C -1.074 173.920 174.700 0.490 0.000 0.990 204 T CA -0.712 61.653 62.100 0.441 0.000 0.960 204 T CB 0.642 69.648 68.868 0.230 0.000 0.948 204 T HN 0.518 nan 8.240 nan 0.000 0.438 205 W N 0.598 121.922 121.300 0.039 0.000 2.975 205 W HA 0.756 5.416 4.660 -0.000 0.000 0.342 205 W C -1.351 175.097 176.519 -0.119 0.000 1.168 205 W CA -1.190 56.031 57.345 -0.206 0.000 1.141 205 W CB 1.130 30.156 29.460 -0.722 0.000 1.445 205 W HN 0.523 nan 8.180 nan 0.000 0.560 206 T N 2.558 117.109 114.554 -0.005 0.000 2.791 206 T HA 0.123 4.473 4.350 -0.000 0.000 0.288 206 T C -0.584 174.137 174.700 0.035 0.000 0.999 206 T CA -0.227 61.838 62.100 -0.059 0.000 0.952 206 T CB 0.787 69.634 68.868 -0.035 0.000 0.938 206 T HN 0.459 nan 8.240 nan 0.000 0.444 207 D N 1.808 122.225 120.400 0.029 0.000 2.348 207 D HA 0.303 4.943 4.640 -0.000 0.000 0.272 207 D C 0.438 176.755 176.300 0.028 0.000 1.237 207 D CA 0.038 54.095 54.000 0.095 0.000 1.042 207 D CB 0.827 41.693 40.800 0.109 0.000 1.117 207 D HN 0.547 nan 8.370 nan 0.000 0.548 208 T N -1.458 113.098 114.554 0.003 0.000 3.209 208 T HA 0.380 4.730 4.350 -0.000 0.000 0.366 208 T C -0.135 174.522 174.700 -0.070 0.000 1.293 208 T CA -0.789 61.294 62.100 -0.029 0.000 1.417 208 T CB 0.332 69.189 68.868 -0.018 0.000 1.013 208 T HN 0.265 nan 8.240 nan 0.000 0.572 209 R N 2.547 123.009 120.500 -0.062 0.000 2.370 209 R HA 0.261 4.601 4.340 -0.000 0.000 0.309 209 R C 0.004 176.266 176.300 -0.064 0.000 1.059 209 R CA 0.156 56.212 56.100 -0.074 0.000 0.981 209 R CB -0.169 30.093 30.300 -0.064 0.000 0.972 209 R HN 0.749 nan 8.270 nan 0.000 0.437 210 N N 3.271 121.929 118.700 -0.071 0.000 2.714 210 N HA -0.248 4.492 4.740 -0.000 0.000 0.252 210 N C 0.673 176.160 175.510 -0.039 0.000 1.014 210 N CA 1.054 54.074 53.050 -0.050 0.000 0.735 210 N CB -1.115 37.348 38.487 -0.040 0.000 0.924 210 N HN 1.010 nan 8.380 nan 0.000 0.540 211 G N -1.280 107.494 108.800 -0.043 0.000 2.304 211 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.252 211 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.252 211 G C 0.085 174.971 174.900 -0.023 0.000 1.014 211 G CA 0.694 45.777 45.100 -0.027 0.000 0.619 211 G HN 0.659 nan 8.290 nan 0.000 0.525 212 K N 1.869 122.252 120.400 -0.028 0.000 2.248 212 K HA 0.504 4.824 4.320 -0.000 0.000 0.281 212 K C -2.466 174.117 176.600 -0.028 0.000 1.054 212 K CA -2.034 54.239 56.287 -0.025 0.000 0.903 212 K CB 1.402 33.887 32.500 -0.026 0.000 1.077 212 K HN 0.057 nan 8.250 nan 0.000 0.474 213 P HA -0.120 nan 4.420 nan 0.000 0.269 213 P C -0.993 176.285 177.300 -0.036 0.000 1.205 213 P CA -0.108 62.979 63.100 -0.021 0.000 0.780 213 P CB 0.456 32.148 31.700 -0.014 0.000 0.858 214 V N 0.959 120.843 119.914 -0.050 0.000 2.888 214 V HA 0.479 4.599 4.120 -0.000 0.000 0.309 214 V C -0.133 175.890 176.094 -0.118 0.000 1.114 214 V CA -0.918 61.336 62.300 -0.077 0.000 0.940 214 V CB 2.356 34.129 31.823 -0.083 0.000 1.021 214 V HN 0.309 nan 8.190 nan 0.000 0.426 215 R N 3.236 123.662 120.500 -0.123 0.000 2.280 215 R HA 0.638 4.978 4.340 -0.000 0.000 0.326 215 R C -0.865 175.300 176.300 -0.226 0.000 1.080 215 R CA -0.255 55.751 56.100 -0.157 0.000 1.002 215 R CB 0.806 31.049 30.300 -0.094 0.000 1.136 215 R HN 0.650 nan 8.270 nan 0.000 0.509 216 I N 1.470 121.786 120.570 -0.423 0.000 2.532 216 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 216 I C 0.343 176.155 176.117 -0.509 0.000 1.014 216 I CA -0.434 60.532 61.300 -0.556 0.000 1.340 216 I CB 1.661 39.066 38.000 -0.992 0.000 1.422 216 I HN 0.512 nan 8.210 nan 0.000 0.528 217 A N 5.307 127.953 122.820 -0.290 0.000 2.410 217 A HA 0.382 4.702 4.320 -0.000 0.000 0.289 217 A C -1.278 176.354 177.584 0.080 0.000 1.200 217 A CA -0.356 51.622 52.037 -0.099 0.000 0.751 217 A CB 0.344 19.307 19.000 -0.062 0.000 1.161 217 A HN 0.548 nan 8.150 nan 0.000 0.459 218 Y N 3.017 123.368 120.300 0.084 0.000 2.595 218 Y HA 0.537 5.087 4.550 -0.000 0.000 0.347 218 Y C 0.338 176.359 175.900 0.200 0.000 1.025 218 Y CA -1.273 56.952 58.100 0.208 0.000 1.295 218 Y CB 0.279 39.019 38.460 0.466 0.000 1.147 218 Y HN 0.780 nan 8.280 nan 0.000 0.515 219 A N 4.802 127.620 122.820 -0.004 0.000 2.290 219 A HA 0.375 4.695 4.320 -0.000 0.000 0.310 219 A C -0.242 177.242 177.584 -0.167 0.000 1.202 219 A CA -0.711 51.300 52.037 -0.043 0.000 0.837 219 A CB 0.262 19.306 19.000 0.074 0.000 1.139 219 A HN 0.725 nan 8.150 nan 0.000 0.509 220 D N 1.729 122.059 120.400 -0.117 0.000 2.360 220 D HA 0.308 4.948 4.640 -0.000 0.000 0.242 220 D C 0.536 176.842 176.300 0.010 0.000 1.184 220 D CA 0.265 54.191 54.000 -0.123 0.000 0.930 220 D CB 0.685 41.447 40.800 -0.063 0.000 1.161 220 D HN 0.444 nan 8.370 nan 0.000 0.447 221 S N 0.657 116.310 115.700 -0.078 0.000 2.549 221 S HA 0.051 4.521 4.470 -0.000 0.000 0.278 221 S C 0.794 175.391 174.600 -0.005 0.000 1.344 221 S CA -0.104 58.059 58.200 -0.062 0.000 1.025 221 S CB 0.333 63.283 63.200 -0.418 0.000 0.851 221 S HN 0.466 nan 8.310 nan 0.000 0.530 222 L N 1.058 122.323 121.223 0.071 0.000 3.229 222 L HA 0.160 4.500 4.340 -0.000 0.000 0.286 222 L C 0.552 177.609 176.870 0.312 0.000 1.239 222 L CA -0.144 54.810 54.840 0.190 0.000 1.035 222 L CB 0.369 42.486 42.059 0.098 0.000 1.408 222 L HN 0.703 nan 8.230 nan 0.000 0.593 223 S N -0.145 115.668 115.700 0.188 0.000 2.601 223 S HA 0.790 5.260 4.470 -0.000 0.000 0.271 223 S C 0.034 174.690 174.600 0.093 0.000 1.305 223 S CA -0.263 58.009 58.200 0.120 0.000 1.022 223 S CB 2.322 65.546 63.200 0.040 0.000 0.940 223 S HN 0.155 nan 8.310 nan 0.000 0.525 227 G N 0.977 109.762 108.800 -0.026 0.000 2.195 227 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.246 227 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.246 227 G C 0.124 175.119 174.900 0.159 0.000 0.984 227 G CA -0.174 44.948 45.100 0.036 0.000 0.633 227 G HN 0.492 nan 8.290 nan 0.000 0.525 228 Y N 1.235 121.510 120.300 -0.042 0.000 2.683 228 Y HA 0.351 4.901 4.550 -0.000 0.000 0.340 228 Y C 1.082 176.992 175.900 0.017 0.000 1.245 228 Y CA -0.594 57.517 58.100 0.019 0.000 1.485 228 Y CB 0.461 38.875 38.460 -0.078 0.000 1.328 228 Y HN 0.277 nan 8.280 nan 0.000 0.603 229 Q N 3.960 123.896 119.800 0.228 0.000 2.377 229 Q HA 0.221 4.561 4.340 -0.000 0.000 0.249 229 Q C 0.062 176.132 176.000 0.116 0.000 1.005 229 Q CA -0.116 55.751 55.803 0.107 0.000 0.912 229 Q CB 0.419 29.193 28.738 0.060 0.000 1.223 229 Q HN 0.885 nan 8.270 nan 0.000 0.459 230 L N 2.801 124.049 121.223 0.041 0.000 2.102 230 L HA -0.056 4.284 4.340 -0.000 0.000 0.202 230 L C 0.819 177.717 176.870 0.048 0.000 1.076 230 L CA 0.565 55.420 54.840 0.025 0.000 0.761 230 L CB -0.174 41.785 42.059 -0.167 0.000 0.921 230 L HN 0.578 nan 8.230 nan 0.000 0.444 231 Q N 0.406 120.217 119.800 0.019 0.000 2.257 231 Q HA 0.505 4.845 4.340 -0.000 0.000 0.255 231 Q C 0.539 176.562 176.000 0.039 0.000 0.920 231 Q CA -0.164 55.661 55.803 0.036 0.000 0.927 231 Q CB 1.259 30.007 28.738 0.016 0.000 1.229 231 Q HN 0.246 nan 8.270 nan 0.000 0.433 232 G N 2.505 111.335 108.800 0.051 0.000 2.338 232 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.296 232 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.296 232 G C -0.587 174.332 174.900 0.031 0.000 1.040 232 G CA 0.155 45.278 45.100 0.038 0.000 1.004 232 G HN 0.726 nan 8.290 nan 0.000 0.509 233 N N 0.271 119.001 118.700 0.050 0.000 2.414 233 N HA 0.387 5.127 4.740 -0.000 0.000 0.256 233 N C -0.642 174.883 175.510 0.025 0.000 1.029 233 N CA -2.229 50.844 53.050 0.040 0.000 0.948 233 N CB 1.591 40.124 38.487 0.077 0.000 1.102 233 N HN 0.025 nan 8.380 nan 0.000 0.496 234 P HA -0.058 nan 4.420 nan 0.000 0.215 234 P C 0.946 178.221 177.300 -0.042 0.000 1.153 234 P CA 1.110 64.194 63.100 -0.027 0.000 0.853 234 P CB 0.404 32.083 31.700 -0.036 0.000 0.788 235 R N -2.330 118.134 120.500 -0.059 0.000 2.235 235 R HA 0.021 4.361 4.340 -0.000 0.000 0.213 235 R C 0.221 176.483 176.300 -0.062 0.000 1.059 235 R CA 0.705 56.750 56.100 -0.093 0.000 0.997 235 R CB -0.561 29.650 30.300 -0.149 0.000 0.884 235 R HN 0.283 nan 8.270 nan 0.000 0.462 236 Y N 0.242 120.490 120.300 -0.088 0.000 2.520 236 Y HA 0.309 4.859 4.550 -0.000 0.000 0.339 236 Y C -2.125 173.765 175.900 -0.015 0.000 1.113 236 Y CA -3.375 54.707 58.100 -0.030 0.000 1.255 236 Y CB 1.546 40.033 38.460 0.045 0.000 1.099 236 Y HN -0.112 nan 8.280 nan 0.000 0.628 237 P HA -0.042 nan 4.420 nan 0.000 0.219 237 P C 0.373 177.734 177.300 0.101 0.000 1.150 237 P CA 1.672 64.778 63.100 0.010 0.000 0.814 237 P CB 0.245 31.808 31.700 -0.228 0.000 0.787 238 H N -1.757 117.487 119.070 0.290 0.000 2.507 238 H HA 0.215 4.770 4.556 -0.000 0.000 0.294 238 H C 1.651 177.084 175.328 0.175 0.000 1.064 238 H CA -0.557 55.620 56.048 0.214 0.000 1.138 238 H CB -0.283 29.590 29.762 0.185 0.000 1.515 238 H HN 0.001 nan 8.280 nan 0.000 0.547 239 L N 0.612 121.917 121.223 0.137 0.000 1.963 239 L HA -0.261 4.079 4.340 -0.000 0.000 0.220 239 L C 1.821 178.754 176.870 0.105 0.000 1.076 239 L CA 1.824 56.483 54.840 -0.302 0.000 0.772 239 L CB -0.230 41.664 42.059 -0.276 0.000 0.892 239 L HN 0.343 nan 8.230 nan 0.000 0.435 240 I N -0.338 120.381 120.570 0.249 0.000 2.151 240 I HA -0.366 3.804 4.170 -0.000 0.000 0.243 240 I C 2.609 178.808 176.117 0.137 0.000 1.080 240 I CA 1.995 63.507 61.300 0.354 0.000 1.339 240 I CB -0.664 37.535 38.000 0.332 0.000 1.039 240 I HN 0.495 nan 8.210 nan 0.000 0.409 241 E N 1.112 121.379 120.200 0.112 0.000 2.085 241 E HA -0.284 4.065 4.350 -0.000 0.000 0.194 241 E C 1.657 178.238 176.600 -0.032 0.000 0.994 241 E CA 1.835 58.255 56.400 0.033 0.000 0.801 241 E CB 0.025 29.738 29.700 0.022 0.000 0.743 241 E HN 0.421 nan 8.360 nan 0.000 0.453 242 D N -0.673 119.719 120.400 -0.013 0.000 2.117 242 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 242 D C 1.615 177.743 176.300 -0.286 0.000 0.987 242 D CA 1.047 54.991 54.000 -0.093 0.000 0.829 242 D CB -0.315 40.467 40.800 -0.030 0.000 0.961 242 D HN 0.301 nan 8.370 nan 0.000 0.460 243 Y N 0.673 120.707 120.300 -0.444 0.000 2.114 243 Y HA -0.160 4.390 4.550 -0.000 0.000 0.284 243 Y C 2.468 177.638 175.900 -1.217 0.000 1.143 243 Y CA 0.952 58.489 58.100 -0.938 0.000 1.135 243 Y CB 0.094 37.792 38.460 -1.269 0.000 0.980 243 Y HN -0.166 nan 8.280 nan 0.000 0.499 244 R N 0.194 120.337 120.500 -0.596 0.000 2.113 244 R HA -0.233 4.107 4.340 -0.000 0.000 0.244 244 R C 2.223 178.406 176.300 -0.194 0.000 1.142 244 R CA 1.701 57.633 56.100 -0.280 0.000 0.953 244 R CB -0.980 29.269 30.300 -0.085 0.000 0.860 244 R HN 0.354 nan 8.270 nan 0.000 0.438 245 R N 0.248 120.639 120.500 -0.183 0.000 2.120 245 R HA -0.032 4.308 4.340 -0.000 0.000 0.234 245 R C 2.116 178.342 176.300 -0.123 0.000 1.123 245 R CA 1.621 57.655 56.100 -0.110 0.000 0.975 245 R CB 0.009 30.259 30.300 -0.083 0.000 0.866 245 R HN 0.103 nan 8.270 nan 0.000 0.446 246 S N -0.117 115.432 115.700 -0.251 0.000 2.414 246 S HA -0.025 4.444 4.470 -0.000 0.000 0.227 246 S C 1.295 175.833 174.600 -0.104 0.000 1.022 246 S CA 0.642 58.712 58.200 -0.216 0.000 0.958 246 S CB -0.126 62.863 63.200 -0.351 0.000 0.797 246 S HN 0.220 nan 8.310 nan 0.000 0.493 247 F N 2.196 122.101 119.950 -0.075 0.000 2.134 247 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 247 F C 2.569 178.337 175.800 -0.053 0.000 1.097 247 F CA 0.239 58.190 58.000 -0.082 0.000 1.264 247 F CB -1.371 37.560 39.000 -0.115 0.000 1.001 247 F HN 0.175 nan 8.300 nan 0.000 0.479 248 A N -0.259 122.635 122.820 0.123 0.000 1.877 248 A HA -0.189 4.130 4.320 -0.000 0.000 0.216 248 A C 2.294 179.902 177.584 0.042 0.000 1.186 248 A CA 2.387 54.462 52.037 0.064 0.000 0.620 248 A CB -1.359 17.661 19.000 0.032 0.000 0.822 248 A HN 0.365 nan 8.150 nan 0.000 0.443 249 T N -0.294 114.277 114.554 0.028 0.000 2.708 249 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 249 T C 1.897 176.604 174.700 0.012 0.000 1.037 249 T CA 1.672 63.784 62.100 0.020 0.000 1.146 249 T CB -0.476 68.405 68.868 0.021 0.000 0.865 249 T HN 0.167 nan 8.240 nan 0.000 0.435 250 V N 1.232 121.174 119.914 0.047 0.000 2.307 250 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 250 V C 2.648 178.778 176.094 0.060 0.000 1.045 250 V CA 1.547 63.889 62.300 0.070 0.000 1.024 250 V CB -0.608 31.310 31.823 0.158 0.000 0.651 250 V HN 0.345 nan 8.190 nan 0.000 0.449 251 R N -0.066 120.472 120.500 0.063 0.000 2.134 251 R HA -0.172 4.168 4.340 -0.000 0.000 0.248 251 R C 1.191 177.503 176.300 0.018 0.000 1.143 251 R CA 1.680 57.805 56.100 0.043 0.000 0.957 251 R CB -0.331 29.990 30.300 0.036 0.000 0.867 251 R HN 0.576 nan 8.270 nan 0.000 0.441 255 P HA -0.012 nan 4.420 nan 0.000 0.256 255 P C -0.577 176.679 177.300 -0.074 0.000 1.189 255 P CA 0.158 63.225 63.100 -0.055 0.000 0.808 255 P CB 0.269 31.953 31.700 -0.028 0.000 0.793 256 c N 4.900 123.464 118.600 -0.060 0.000 3.362 256 c HA 0.181 4.751 4.570 -0.000 0.000 0.276 256 c C 1.164 175.224 174.090 -0.051 0.000 1.102 256 c CA -0.477 55.816 56.329 -0.061 0.000 1.361 256 c CB -0.471 42.016 42.510 -0.039 0.000 1.822 256 c HN 0.523 nan 8.230 nan 0.000 0.538 257 D N 1.292 121.652 120.400 -0.067 0.000 2.144 257 D HA 0.057 4.697 4.640 -0.000 0.000 0.207 257 D C 0.652 176.928 176.300 -0.040 0.000 0.970 257 D CA 1.488 55.455 54.000 -0.054 0.000 0.853 257 D CB 0.393 41.155 40.800 -0.063 0.000 1.007 257 D HN 0.438 nan 8.370 nan 0.000 0.469 258 V N 1.911 121.795 119.914 -0.050 0.000 2.459 258 V HA 0.360 4.480 4.120 -0.000 0.000 0.295 258 V C -0.353 175.758 176.094 0.027 0.000 1.029 258 V CA -0.963 61.347 62.300 0.017 0.000 0.874 258 V CB 2.110 33.957 31.823 0.039 0.000 0.985 258 V HN -0.026 nan 8.190 nan 0.000 0.438 259 L N 6.625 127.920 121.223 0.120 0.000 2.313 259 L HA 0.795 5.135 4.340 -0.000 0.000 0.283 259 L C -0.995 176.014 176.870 0.232 0.000 1.013 259 L CA 0.144 55.047 54.840 0.104 0.000 0.816 259 L CB 1.225 43.304 42.059 0.034 0.000 1.236 259 L HN 0.584 nan 8.230 nan 0.000 0.419 260 L N 3.886 125.188 121.223 0.132 0.000 2.354 260 L HA 0.880 5.220 4.340 -0.000 0.000 0.264 260 L C -0.171 176.825 176.870 0.209 0.000 1.008 260 L CA -0.393 54.493 54.840 0.076 0.000 0.819 260 L CB 2.476 44.488 42.059 -0.078 0.000 1.339 260 L HN 0.755 nan 8.230 nan 0.000 0.420 261 T N -2.590 112.060 114.554 0.161 0.000 2.903 261 T HA 0.466 4.816 4.350 -0.000 0.000 0.299 261 T C -2.475 172.385 174.700 0.267 0.000 1.093 261 T CA -1.951 60.225 62.100 0.127 0.000 1.002 261 T CB 2.146 70.969 68.868 -0.077 0.000 1.127 261 T HN 0.197 nan 8.240 nan 0.000 0.488 262 P HA -0.173 nan 4.420 nan 0.000 0.217 262 P C 0.277 177.617 177.300 0.067 0.000 1.162 262 P CA 1.455 64.563 63.100 0.014 0.000 0.901 262 P CB -0.137 31.348 31.700 -0.359 0.000 0.793 263 H N -1.634 117.521 119.070 0.142 0.000 2.597 263 H HA 0.130 4.686 4.556 -0.000 0.000 0.303 263 H C -1.376 174.017 175.328 0.108 0.000 1.057 263 H CA -1.926 54.224 56.048 0.169 0.000 1.261 263 H CB 1.230 31.093 29.762 0.169 0.000 1.397 263 H HN 0.104 nan 8.280 nan 0.000 0.461 264 P HA -0.169 nan 4.420 nan 0.000 0.216 264 P C 1.666 179.005 177.300 0.065 0.000 1.153 264 P CA 1.323 64.408 63.100 -0.025 0.000 0.858 264 P CB 0.037 31.471 31.700 -0.443 0.000 0.789 265 G N 0.436 109.289 108.800 0.087 0.000 2.450 265 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 265 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 265 G C 1.769 176.742 174.900 0.121 0.000 1.130 265 G CA 0.912 46.066 45.100 0.091 0.000 0.760 265 G HN 0.391 nan 8.290 nan 0.000 0.557 266 A N 0.739 123.659 122.820 0.166 0.000 2.121 266 A HA 0.133 4.453 4.320 -0.000 0.000 0.218 266 A C 2.325 180.057 177.584 0.246 0.000 1.154 266 A CA 2.032 54.204 52.037 0.224 0.000 0.679 266 A CB -0.233 18.947 19.000 0.299 0.000 0.795 266 A HN 0.781 nan 8.150 nan 0.000 0.458 267 S N -2.019 113.762 115.700 0.135 0.000 2.663 267 S HA 0.216 4.686 4.470 -0.000 0.000 0.243 267 S C 0.395 175.076 174.600 0.136 0.000 1.009 267 S CA 0.269 58.525 58.200 0.094 0.000 0.988 267 S CB -0.507 62.707 63.200 0.022 0.000 0.896 267 S HN 0.484 nan 8.310 nan 0.000 0.502 268 N N 0.489 119.253 118.700 0.106 0.000 2.721 268 N HA -0.153 4.586 4.740 -0.000 0.000 0.249 268 N C -0.818 174.682 175.510 -0.017 0.000 1.072 268 N CA 0.691 53.762 53.050 0.034 0.000 0.710 268 N CB -1.866 36.615 38.487 -0.010 0.000 0.993 268 N HN 0.709 nan 8.380 nan 0.000 0.547 269 W N 0.180 121.397 121.300 -0.139 0.000 2.129 269 W HA 0.381 5.041 4.660 -0.000 0.000 0.349 269 W C 0.675 177.038 176.519 -0.259 0.000 1.279 269 W CA 0.213 57.433 57.345 -0.208 0.000 1.306 269 W CB 0.501 29.761 29.460 -0.334 0.000 1.140 269 W HN 0.119 nan 8.180 nan 0.000 0.613 270 D N 0.519 120.949 120.400 0.051 0.000 2.336 270 D HA 0.101 4.741 4.640 -0.000 0.000 0.248 270 D C -0.110 176.278 176.300 0.147 0.000 1.326 270 D CA -0.572 53.438 54.000 0.016 0.000 0.973 270 D CB 0.195 41.010 40.800 0.023 0.000 1.255 270 D HN 0.199 nan 8.370 nan 0.000 0.558 271 Y N 1.751 122.165 120.300 0.190 0.000 2.497 271 Y HA 0.108 4.658 4.550 -0.000 0.000 0.292 271 Y C 2.235 178.206 175.900 0.118 0.000 1.137 271 Y CA 0.875 59.070 58.100 0.158 0.000 1.285 271 Y CB -0.455 38.071 38.460 0.111 0.000 0.991 271 Y HN 0.539 nan 8.280 nan 0.000 0.556 272 A N -0.582 122.374 122.820 0.226 0.000 2.123 272 A HA 0.262 4.582 4.320 -0.000 0.000 0.214 272 A C 2.259 179.917 177.584 0.123 0.000 1.152 272 A CA 0.864 52.991 52.037 0.151 0.000 0.728 272 A CB -0.608 18.458 19.000 0.110 0.000 0.814 272 A HN 0.260 nan 8.150 nan 0.000 0.464 273 A N -1.140 121.757 122.820 0.127 0.000 2.238 273 A HA 0.418 4.738 4.320 -0.000 0.000 0.208 273 A C 1.945 179.590 177.584 0.102 0.000 1.177 273 A CA 1.329 53.420 52.037 0.089 0.000 0.804 273 A CB -1.047 17.988 19.000 0.058 0.000 0.823 273 A HN 1.680 nan 8.150 nan 0.000 0.482 274 G N -0.102 108.789 108.800 0.151 0.000 2.686 274 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.329 274 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.329 274 G C 1.635 176.615 174.900 0.133 0.000 1.187 274 G CA 1.793 46.979 45.100 0.143 0.000 0.965 274 G HN 1.479 nan 8.290 nan 0.000 0.549 275 A N -0.277 122.591 122.820 0.081 0.000 1.930 275 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 275 A C 2.467 180.069 177.584 0.030 0.000 1.175 275 A CA 2.273 54.342 52.037 0.053 0.000 0.627 275 A CB -0.388 18.628 19.000 0.028 0.000 0.815 275 A HN 0.593 nan 8.150 nan 0.000 0.443 276 R N -0.839 119.671 120.500 0.018 0.000 2.088 276 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 276 R C 2.257 178.518 176.300 -0.064 0.000 1.136 276 R CA 1.337 57.420 56.100 -0.029 0.000 0.926 276 R CB -1.198 29.089 30.300 -0.021 0.000 0.837 276 R HN 0.598 nan 8.270 nan 0.000 0.429 277 A N 0.268 123.107 122.820 0.031 0.000 1.833 277 A HA -0.306 4.014 4.320 -0.000 0.000 0.360 277 A C 1.268 178.736 177.584 -0.193 0.000 5.277 277 A CA 2.424 54.544 52.037 0.140 0.000 1.033 277 A CB -1.905 17.381 19.000 0.476 0.000 0.922 277 A HN 0.597 nan 8.150 nan 0.000 0.549 286 K N 1.241 121.501 120.400 -0.234 0.000 2.965 286 K HA 0.620 4.940 4.320 -0.000 0.000 0.216 286 K C -0.102 176.389 176.600 -0.182 0.000 1.164 286 K CA 0.444 56.631 56.287 -0.167 0.000 1.153 286 K CB 1.017 33.450 32.500 -0.111 0.000 1.045 286 K HN 0.482 nan 8.250 nan 0.000 0.460 287 A N 1.453 124.109 122.820 -0.273 0.000 2.276 287 A HA 0.426 4.746 4.320 -0.000 0.000 0.316 287 A C 0.257 177.762 177.584 -0.132 0.000 1.229 287 A CA -0.759 51.123 52.037 -0.259 0.000 0.851 287 A CB 0.309 18.952 19.000 -0.595 0.000 1.165 287 A HN 0.377 nan 8.150 nan 0.000 0.513 288 L N 1.473 122.672 121.223 -0.039 0.000 2.498 288 L HA 0.129 4.469 4.340 -0.000 0.000 0.293 288 L C 1.291 178.171 176.870 0.017 0.000 1.271 288 L CA 0.226 55.074 54.840 0.013 0.000 0.831 288 L CB -0.294 41.819 42.059 0.089 0.000 1.091 288 L HN 0.833 nan 8.230 nan 0.000 0.535 289 T N -3.288 111.287 114.554 0.035 0.000 2.934 289 T HA 0.237 4.587 4.350 -0.000 0.000 0.283 289 T C 1.113 175.864 174.700 0.084 0.000 1.005 289 T CA -0.967 61.154 62.100 0.035 0.000 1.041 289 T CB 1.448 70.326 68.868 0.015 0.000 1.042 289 T HN 0.650 nan 8.240 nan 0.000 0.505 290 c N 1.077 119.718 118.600 0.069 0.000 2.376 290 c HA -0.126 4.444 4.570 -0.000 0.000 0.275 290 c C 2.827 176.995 174.090 0.130 0.000 1.200 290 c CA 1.523 57.924 56.329 0.119 0.000 1.756 290 c CB -1.219 41.327 42.510 0.060 0.000 2.050 290 c HN 1.176 nan 8.230 nan 0.000 0.460 291 K N 1.151 121.591 120.400 0.066 0.000 2.034 291 K HA -0.231 4.089 4.320 -0.000 0.000 0.214 291 K C 2.064 178.687 176.600 0.039 0.000 1.051 291 K CA 2.149 58.460 56.287 0.040 0.000 0.931 291 K CB -0.405 32.105 32.500 0.017 0.000 0.715 291 K HN 0.421 nan 8.250 nan 0.000 0.446 292 A N 0.335 123.187 122.820 0.052 0.000 1.845 292 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 292 A C 2.124 179.749 177.584 0.068 0.000 1.195 292 A CA 1.562 53.625 52.037 0.043 0.000 0.616 292 A CB -1.194 17.831 19.000 0.042 0.000 0.832 292 A HN 0.607 nan 8.150 nan 0.000 0.443 293 Y N 0.876 121.171 120.300 -0.008 0.000 2.030 293 Y HA -0.288 4.262 4.550 -0.000 0.000 0.272 293 Y C 2.693 178.585 175.900 -0.014 0.000 1.185 293 Y CA 1.830 59.932 58.100 0.003 0.000 1.120 293 Y CB -0.964 37.516 38.460 0.034 0.000 0.955 293 Y HN 0.355 nan 8.280 nan 0.000 0.495 294 A N 0.335 123.126 122.820 -0.049 0.000 1.837 294 A HA -0.299 4.021 4.320 -0.000 0.000 0.216 294 A C 2.037 179.460 177.584 -0.268 0.000 1.210 294 A CA 2.418 54.372 52.037 -0.138 0.000 0.632 294 A CB -1.407 17.608 19.000 0.024 0.000 0.843 294 A HN 0.573 nan 8.150 nan 0.000 0.448 295 D N -0.325 119.972 120.400 -0.173 0.000 2.172 295 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 295 D C 2.121 178.270 176.300 -0.252 0.000 0.999 295 D CA 1.736 55.612 54.000 -0.207 0.000 0.856 295 D CB -0.371 40.366 40.800 -0.106 0.000 0.934 295 D HN 0.469 nan 8.370 nan 0.000 0.453 296 A N 0.416 123.117 122.820 -0.198 0.000 1.933 296 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 296 A C 2.262 179.687 177.584 -0.264 0.000 1.175 296 A CA 2.069 54.000 52.037 -0.176 0.000 0.628 296 A CB -0.648 18.296 19.000 -0.093 0.000 0.814 296 A HN 0.250 nan 8.150 nan 0.000 0.444 297 A N -0.463 122.116 122.820 -0.401 0.000 1.897 297 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 297 A C 1.993 179.129 177.584 -0.746 0.000 1.181 297 A CA 1.644 53.413 52.037 -0.448 0.000 0.620 297 A CB -0.474 18.283 19.000 -0.406 0.000 0.821 297 A HN 0.640 nan 8.150 nan 0.000 0.443 298 E N -0.630 118.818 120.200 -1.254 0.000 2.110 298 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 298 E C 2.178 178.528 176.600 -0.416 0.000 0.988 298 E CA 1.097 56.714 56.400 -1.305 0.000 0.804 298 E CB -0.095 29.010 29.700 -0.993 0.000 0.745 298 E HN 0.593 nan 8.360 nan 0.000 0.458 299 Q N 0.588 120.205 119.800 -0.305 0.000 2.002 299 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 299 Q C 2.175 178.115 176.000 -0.099 0.000 0.988 299 Q CA 1.570 57.282 55.803 -0.151 0.000 0.843 299 Q CB -0.152 28.509 28.738 -0.129 0.000 0.908 299 Q HN 0.287 nan 8.270 nan 0.000 0.420 300 K N -0.217 120.116 120.400 -0.112 0.000 2.063 300 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 300 K C 1.998 178.567 176.600 -0.050 0.000 1.048 300 K CA 1.204 57.444 56.287 -0.077 0.000 0.928 300 K CB -0.380 32.073 32.500 -0.078 0.000 0.713 300 K HN 0.117 nan 8.250 nan 0.000 0.442 301 F N 2.634 122.476 119.950 -0.179 0.000 2.171 301 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 301 F C 1.560 177.309 175.800 -0.085 0.000 1.090 301 F CA 1.493 59.417 58.000 -0.126 0.000 1.293 301 F CB 0.049 39.047 39.000 -0.003 0.000 1.013 301 F HN 0.010 nan 8.300 nan 0.000 0.486 302 D N -0.128 120.346 120.400 0.123 0.000 2.117 302 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 302 D C 2.474 178.745 176.300 -0.048 0.000 0.982 302 D CA 1.456 55.490 54.000 0.058 0.000 0.828 302 D CB -1.095 39.731 40.800 0.045 0.000 0.967 302 D HN 0.408 nan 8.370 nan 0.000 0.464 303 G N 0.336 109.097 108.800 -0.066 0.000 2.408 303 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 303 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 303 G C 1.520 176.349 174.900 -0.118 0.000 1.150 303 G CA 0.370 45.423 45.100 -0.078 0.000 0.776 303 G HN 0.255 nan 8.290 nan 0.000 0.542 304 Q N -0.895 118.799 119.800 -0.178 0.000 2.170 304 Q HA -0.041 4.298 4.340 -0.000 0.000 0.203 304 Q C 2.390 178.234 176.000 -0.259 0.000 0.976 304 Q CA 0.758 56.424 55.803 -0.228 0.000 0.858 304 Q CB -0.118 28.433 28.738 -0.311 0.000 0.907 304 Q HN 0.422 nan 8.270 nan 0.000 0.433 305 L N 0.161 121.196 121.223 -0.313 0.000 1.982 305 L HA -0.033 4.307 4.340 -0.000 0.000 0.206 305 L C 2.182 178.976 176.870 -0.128 0.000 1.078 305 L CA 2.230 56.914 54.840 -0.259 0.000 0.749 305 L CB -1.188 40.721 42.059 -0.250 0.000 0.894 305 L HN 0.139 nan 8.230 nan 0.000 0.436 306 A N -0.277 122.490 122.820 -0.087 0.000 1.903 306 A HA -0.326 3.993 4.320 -0.000 0.000 0.219 306 A C 2.443 179.996 177.584 -0.053 0.000 1.191 306 A CA 2.376 54.382 52.037 -0.051 0.000 0.638 306 A CB -0.866 18.112 19.000 -0.036 0.000 0.823 306 A HN 0.550 nan 8.150 nan 0.000 0.451 307 K N -0.298 120.063 120.400 -0.065 0.000 2.211 307 K HA -0.198 4.122 4.320 -0.000 0.000 0.204 307 K C 1.931 178.497 176.600 -0.056 0.000 1.047 307 K CA 1.711 57.964 56.287 -0.057 0.000 0.935 307 K CB -0.150 32.313 32.500 -0.063 0.000 0.728 307 K HN 0.680 nan 8.250 nan 0.000 0.452 308 E N -0.243 119.915 120.200 -0.071 0.000 2.072 308 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 308 E C 1.407 177.981 176.600 -0.043 0.000 0.982 308 E CA 1.337 57.699 56.400 -0.064 0.000 0.803 308 E CB 0.155 29.801 29.700 -0.091 0.000 0.755 308 E HN 0.321 nan 8.360 nan 0.000 0.453 309 T N 0.527 115.057 114.554 -0.040 0.000 2.881 309 T HA -0.068 4.282 4.350 -0.000 0.000 0.270 309 T C 1.226 175.915 174.700 -0.019 0.000 1.068 309 T CA 1.006 63.092 62.100 -0.024 0.000 1.131 309 T CB -0.067 68.790 68.868 -0.019 0.000 0.871 309 T HN 0.159 nan 8.240 nan 0.000 0.479 310 A N 1.442 124.249 122.820 -0.023 0.000 3.019 310 A HA 0.595 4.915 4.320 -0.000 0.000 0.262 310 A C 1.304 178.877 177.584 -0.018 0.000 1.509 310 A CA 0.029 52.056 52.037 -0.018 0.000 1.159 310 A CB -1.383 17.605 19.000 -0.019 0.000 1.042 310 A HN 0.591 nan 8.150 nan 0.000 0.641 311 G N 0.000 108.790 108.800 -0.017 0.000 5.446 311 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 311 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 311 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 311 G HN 0.000 nan 8.290 nan 0.000 0.925