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_C 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 0.000 177.230 177.300 -0.116 0.000 1.155 24 P CA 0.000 62.931 63.100 -0.281 0.000 0.800 24 P CB 0.000 31.627 31.700 -0.121 0.000 0.726 25 M N 0.187 119.739 119.600 -0.080 0.000 2.796 25 M HA 0.931 5.411 4.480 -0.000 0.000 0.303 25 M C -0.390 176.010 176.300 0.166 0.000 1.240 25 M CA -0.979 54.356 55.300 0.059 0.000 0.831 25 M CB 2.003 34.633 32.600 0.050 0.000 1.750 25 M HN 0.230 nan 8.290 nan 0.000 0.484 26 A N 0.569 123.461 122.820 0.120 0.000 2.293 26 A HA 0.834 5.153 4.320 -0.000 0.000 0.302 26 A C -2.531 175.136 177.584 0.139 0.000 1.119 26 A CA -1.617 50.491 52.037 0.119 0.000 0.823 26 A CB -0.397 18.659 19.000 0.094 0.000 1.097 26 A HN 0.617 nan 8.150 nan 0.000 0.491 27 P HA 0.260 nan 4.420 nan 0.000 0.272 27 P C -0.530 177.003 177.300 0.388 0.000 1.225 27 P CA 0.270 63.536 63.100 0.278 0.000 0.800 27 P CB 0.292 32.122 31.700 0.217 0.000 0.894 48 I N 0.382 120.709 120.570 -0.405 0.000 4.338 48 I HA 0.607 4.777 4.170 -0.000 0.000 0.315 48 I C 0.614 176.682 176.117 -0.081 0.000 1.262 48 I CA 0.888 62.120 61.300 -0.113 0.000 1.298 48 I CB 0.328 38.300 38.000 -0.047 0.000 1.257 48 I HN 0.602 nan 8.210 nan 0.000 0.444 49 A N 0.291 123.037 122.820 -0.124 0.000 2.567 49 A HA 0.493 4.813 4.320 -0.000 0.000 0.289 49 A C 0.213 177.730 177.584 -0.112 0.000 1.177 49 A CA -0.271 51.725 52.037 -0.067 0.000 0.694 49 A CB 0.663 19.677 19.000 0.024 0.000 1.292 49 A HN -0.013 nan 8.150 nan 0.000 0.425 50 D N -0.042 120.292 120.400 -0.110 0.000 2.191 50 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 50 D C 0.772 176.824 176.300 -0.415 0.000 1.003 50 D CA 2.207 56.037 54.000 -0.284 0.000 0.867 50 D CB 0.023 40.624 40.800 -0.330 0.000 0.926 50 D HN 0.572 nan 8.370 nan 0.000 0.450 51 H N -2.165 117.025 119.070 0.200 0.000 3.233 51 H HA 0.231 4.786 4.556 -0.000 0.000 0.263 51 H C -0.108 175.439 175.328 0.366 0.000 1.168 51 H CA 0.057 56.280 56.048 0.291 0.000 1.159 51 H CB 0.615 30.490 29.762 0.188 0.000 1.593 51 H HN -0.083 nan 8.280 nan 0.000 0.580 52 T N 1.621 116.381 114.554 0.343 0.000 2.767 52 T HA 0.256 4.605 4.350 -0.000 0.000 0.288 52 T C -0.581 174.213 174.700 0.157 0.000 0.963 52 T CA -0.342 61.947 62.100 0.315 0.000 1.019 52 T CB 1.056 70.119 68.868 0.324 0.000 0.923 52 T HN 0.135 nan 8.240 nan 0.000 0.468 53 W N 1.643 122.951 121.300 0.014 0.000 2.936 53 W HA 0.507 5.166 4.660 -0.000 0.000 0.338 53 W C -0.310 176.145 176.519 -0.106 0.000 1.121 53 W CA -0.991 56.330 57.345 -0.040 0.000 1.209 53 W CB 1.512 30.948 29.460 -0.040 0.000 1.420 53 W HN 0.397 nan 8.180 nan 0.000 0.516 54 Q N 3.497 123.315 119.800 0.030 0.000 2.421 54 Q HA 0.357 4.697 4.340 -0.000 0.000 0.242 54 Q C -0.150 175.813 176.000 -0.062 0.000 1.024 54 Q CA 0.087 55.800 55.803 -0.151 0.000 0.891 54 Q CB 0.277 28.718 28.738 -0.495 0.000 1.222 54 Q HN 0.594 nan 8.270 nan 0.000 0.483 55 I N 0.715 121.272 120.570 -0.023 0.000 3.891 55 I HA 0.543 4.713 4.170 -0.000 0.000 0.331 55 I C 0.705 176.911 176.117 0.148 0.000 1.406 55 I CA -0.574 60.734 61.300 0.013 0.000 1.139 55 I CB 0.310 38.262 38.000 -0.080 0.000 1.056 55 I HN 0.491 nan 8.210 nan 0.000 0.399 56 G N 1.588 110.440 108.800 0.087 0.000 2.735 56 G HA2 0.448 4.408 3.960 -0.000 0.000 0.192 56 G HA3 0.448 4.408 3.960 -0.000 0.000 0.192 56 G C 0.138 175.083 174.900 0.075 0.000 1.547 56 G CA 0.516 45.693 45.100 0.128 0.000 1.080 56 G HN 0.412 nan 8.290 nan 0.000 0.569 67 D N 0.730 121.222 120.400 0.152 0.000 2.540 67 D HA 0.273 4.913 4.640 -0.000 0.000 0.229 67 D C -0.175 176.159 176.300 0.057 0.000 1.250 67 D CA 0.238 54.298 54.000 0.100 0.000 0.817 67 D CB 1.652 42.495 40.800 0.072 0.000 1.060 67 D HN 0.038 nan 8.370 nan 0.000 0.508 68 L N 1.073 122.343 121.223 0.078 0.000 2.611 68 L HA 0.198 4.538 4.340 -0.000 0.000 0.263 68 L C -0.448 176.479 176.870 0.095 0.000 0.969 68 L CA -0.241 54.588 54.840 -0.019 0.000 0.894 68 L CB 2.375 44.367 42.059 -0.111 0.000 1.229 68 L HN -0.274 nan 8.230 nan 0.000 0.416 69 T N 2.280 116.936 114.554 0.170 0.000 2.930 69 T HA 0.438 4.788 4.350 -0.000 0.000 0.306 69 T C 0.273 175.025 174.700 0.086 0.000 1.045 69 T CA 0.052 62.275 62.100 0.205 0.000 1.134 69 T CB 1.040 70.094 68.868 0.311 0.000 0.961 69 T HN 0.651 nan 8.240 nan 0.000 0.545 70 A N 3.983 126.791 122.820 -0.019 0.000 3.005 70 A HA 0.454 4.774 4.320 -0.000 0.000 0.308 70 A C -0.379 177.133 177.584 -0.120 0.000 1.173 70 A CA -0.638 51.366 52.037 -0.054 0.000 0.796 70 A CB 0.308 19.300 19.000 -0.014 0.000 1.325 70 A HN 0.773 nan 8.150 nan 0.000 0.467 71 L N 2.299 123.392 121.223 -0.217 0.000 2.385 71 L HA 0.291 4.631 4.340 -0.000 0.000 0.281 71 L C -0.284 176.500 176.870 -0.144 0.000 1.106 71 L CA -0.413 54.312 54.840 -0.191 0.000 0.856 71 L CB 0.957 42.844 42.059 -0.287 0.000 1.186 71 L HN 0.627 nan 8.230 nan 0.000 0.453 72 L N 5.589 126.784 121.223 -0.047 0.000 2.289 72 L HA 0.489 4.829 4.340 -0.000 0.000 0.285 72 L C -0.434 176.457 176.870 0.036 0.000 1.049 72 L CA -0.083 54.729 54.840 -0.046 0.000 0.804 72 L CB 1.658 43.693 42.059 -0.041 0.000 1.195 72 L HN 0.228 nan 8.230 nan 0.000 0.428 73 V N 4.896 124.786 119.914 -0.040 0.000 2.443 73 V HA 0.413 4.533 4.120 -0.000 0.000 0.293 73 V C -0.430 175.674 176.094 0.018 0.000 1.021 73 V CA -0.626 61.696 62.300 0.036 0.000 0.848 73 V CB 1.401 33.185 31.823 -0.064 0.000 0.998 73 V HN 0.717 nan 8.190 nan 0.000 0.424 74 Q N 2.904 122.759 119.800 0.092 0.000 2.390 74 Q HA 0.507 4.846 4.340 -0.000 0.000 0.249 74 Q C 0.250 176.201 176.000 -0.082 0.000 0.996 74 Q CA -0.183 55.627 55.803 0.011 0.000 0.899 74 Q CB 1.633 30.405 28.738 0.057 0.000 1.216 74 Q HN 0.946 nan 8.270 nan 0.000 0.465 75 T N 0.259 114.759 114.554 -0.089 0.000 2.945 75 T HA 0.642 4.992 4.350 -0.000 0.000 0.286 75 T C -2.318 172.314 174.700 -0.114 0.000 1.025 75 T CA -2.248 59.782 62.100 -0.117 0.000 1.039 75 T CB 1.331 70.174 68.868 -0.041 0.000 1.068 75 T HN 0.196 nan 8.240 nan 0.000 0.497 79 G N -0.096 108.667 108.800 -0.061 0.000 2.347 79 G HA2 0.563 4.523 3.960 -0.000 0.000 0.321 79 G HA3 0.563 4.523 3.960 -0.000 0.000 0.321 79 G C -1.625 173.223 174.900 -0.088 0.000 1.412 79 G CA -0.336 44.719 45.100 -0.074 0.000 0.990 79 G HN 0.555 nan 8.290 nan 0.000 0.637 80 A N -0.351 122.404 122.820 -0.108 0.000 2.343 80 A HA 0.869 5.189 4.320 -0.000 0.000 0.316 80 A C -0.167 177.309 177.584 -0.181 0.000 1.104 80 A CA -0.564 51.398 52.037 -0.125 0.000 0.768 80 A CB 1.812 20.742 19.000 -0.116 0.000 1.213 80 A HN 1.736 nan 8.150 nan 0.000 0.456 81 V N 2.312 122.086 119.914 -0.233 0.000 2.612 81 V HA 0.516 4.636 4.120 -0.000 0.000 0.301 81 V C -0.528 175.366 176.094 -0.333 0.000 1.046 81 V CA -0.522 61.553 62.300 -0.375 0.000 0.946 81 V CB 1.488 32.915 31.823 -0.660 0.000 1.003 81 V HN 0.793 nan 8.190 nan 0.000 0.459 82 L N 5.288 126.305 121.223 -0.344 0.000 2.343 82 L HA 0.601 4.941 4.340 -0.000 0.000 0.278 82 L C -0.957 175.715 176.870 -0.330 0.000 0.996 82 L CA -0.040 54.631 54.840 -0.282 0.000 0.831 82 L CB 1.304 43.244 42.059 -0.198 0.000 1.232 82 L HN 0.529 nan 8.230 nan 0.000 0.413 83 L N 5.822 126.845 121.223 -0.334 0.000 2.272 83 L HA 0.533 4.872 4.340 -0.000 0.000 0.284 83 L C -0.645 176.174 176.870 -0.084 0.000 1.045 83 L CA -0.159 54.517 54.840 -0.273 0.000 0.842 83 L CB 0.431 42.287 42.059 -0.337 0.000 1.224 83 L HN 0.649 nan 8.230 nan 0.000 0.430 84 D N 2.588 122.996 120.400 0.014 0.000 10.873 84 D HA -0.124 4.515 4.640 -0.000 0.000 0.355 84 D C 0.470 176.768 176.300 -0.003 0.000 3.125 84 D CA 1.349 55.394 54.000 0.075 0.000 2.637 84 D CB -0.009 40.945 40.800 0.256 0.000 1.188 84 D HN 0.756 nan 8.370 nan 0.000 0.939 85 G N -0.023 108.772 108.800 -0.007 0.000 4.385 85 G HA2 0.614 4.573 3.960 -0.000 0.000 0.283 85 G HA3 0.614 4.573 3.960 -0.000 0.000 0.283 85 G C 0.798 175.675 174.900 -0.038 0.000 1.020 85 G CA 1.078 46.161 45.100 -0.028 0.000 0.790 85 G HN 1.196 nan 8.290 nan 0.000 0.420 86 G N 1.029 109.790 108.800 -0.065 0.000 2.566 86 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.280 86 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.280 86 G C 0.702 175.501 174.900 -0.168 0.000 1.225 86 G CA 0.366 45.375 45.100 -0.151 0.000 0.966 86 G HN 0.465 nan 8.290 nan 0.000 0.560 90 Q N 0.946 120.748 119.800 0.003 0.000 2.515 90 Q HA 0.078 4.417 4.340 -0.000 0.000 0.212 90 Q C 0.702 176.709 176.000 0.011 0.000 0.970 90 Q CA 0.740 56.547 55.803 0.008 0.000 0.941 90 Q CB -0.270 28.470 28.738 0.002 0.000 0.998 90 Q HN 0.440 nan 8.270 nan 0.000 0.518 91 M N 0.177 119.784 119.600 0.012 0.000 2.637 91 M HA 0.286 4.766 4.480 -0.000 0.000 0.286 91 M C 1.195 177.534 176.300 0.066 0.000 1.246 91 M CA 0.028 55.356 55.300 0.046 0.000 0.978 91 M CB 0.576 33.199 32.600 0.037 0.000 1.417 91 M HN 0.289 nan 8.290 nan 0.000 0.487 92 A N 0.262 123.101 122.820 0.033 0.000 1.874 92 A HA -0.043 4.277 4.320 -0.000 0.000 0.214 92 A C 2.269 179.856 177.584 0.004 0.000 1.189 92 A CA 1.576 53.619 52.037 0.011 0.000 0.615 92 A CB -0.346 18.656 19.000 0.003 0.000 0.830 92 A HN 0.411 nan 8.150 nan 0.000 0.443 93 S N -0.694 115.018 115.700 0.020 0.000 2.353 93 S HA -0.244 4.226 4.470 -0.000 0.000 0.222 93 S C 1.945 176.553 174.600 0.012 0.000 1.035 93 S CA 1.872 60.079 58.200 0.012 0.000 1.025 93 S CB -0.633 62.581 63.200 0.024 0.000 0.902 93 S HN 0.881 nan 8.310 nan 0.000 0.440 94 H N 1.446 120.499 119.070 -0.028 0.000 2.352 94 H HA 0.018 4.574 4.556 -0.000 0.000 0.299 94 H C 1.921 177.224 175.328 -0.040 0.000 1.097 94 H CA 1.576 57.606 56.048 -0.031 0.000 1.311 94 H CB -0.461 29.285 29.762 -0.026 0.000 1.377 94 H HN 0.248 nan 8.280 nan 0.000 0.504 95 L N -0.272 120.831 121.223 -0.202 0.000 2.012 95 L HA -0.185 4.154 4.340 -0.000 0.000 0.210 95 L C 2.520 179.250 176.870 -0.233 0.000 1.073 95 L CA 1.435 56.131 54.840 -0.240 0.000 0.748 95 L CB -0.396 41.613 42.059 -0.083 0.000 0.891 95 L HN 0.398 nan 8.230 nan 0.000 0.431 96 L N -1.096 120.034 121.223 -0.156 0.000 2.044 96 L HA -0.200 4.140 4.340 -0.000 0.000 0.205 96 L C 2.300 179.081 176.870 -0.148 0.000 1.075 96 L CA 0.921 55.681 54.840 -0.132 0.000 0.747 96 L CB -0.654 41.353 42.059 -0.086 0.000 0.903 96 L HN 0.262 nan 8.230 nan 0.000 0.435 97 D N 0.431 120.748 120.400 -0.138 0.000 2.191 97 D HA -0.251 4.389 4.640 -0.000 0.000 0.190 97 D C 1.781 177.978 176.300 -0.172 0.000 1.007 97 D CA 1.667 55.593 54.000 -0.124 0.000 0.865 97 D CB -0.119 40.634 40.800 -0.079 0.000 0.929 97 D HN 0.249 nan 8.370 nan 0.000 0.447 98 N N -0.697 117.829 118.700 -0.290 0.000 2.354 98 N HA 0.029 4.769 4.740 -0.000 0.000 0.179 98 N C 1.831 177.200 175.510 -0.235 0.000 1.021 98 N CA 0.411 53.286 53.050 -0.290 0.000 0.887 98 N CB -0.051 38.162 38.487 -0.457 0.000 0.974 98 N HN 0.234 nan 8.380 nan 0.000 0.437 99 M N 0.056 119.527 119.600 -0.216 0.000 2.160 99 M HA -0.094 4.385 4.480 -0.000 0.000 0.264 99 M C 2.025 178.225 176.300 -0.167 0.000 1.073 99 M CA 1.176 56.362 55.300 -0.189 0.000 1.142 99 M CB -0.077 32.427 32.600 -0.161 0.000 1.358 99 M HN -0.023 nan 8.290 nan 0.000 0.422 100 K N 1.089 121.406 120.400 -0.139 0.000 2.063 100 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 100 K C 1.345 177.872 176.600 -0.121 0.000 1.048 100 K CA 1.856 58.075 56.287 -0.114 0.000 0.928 100 K CB -0.305 32.141 32.500 -0.090 0.000 0.713 100 K HN 0.252 nan 8.250 nan 0.000 0.442 101 A N 0.452 123.193 122.820 -0.132 0.000 2.268 101 A HA 0.087 4.407 4.320 -0.000 0.000 0.221 101 A C 1.372 178.842 177.584 -0.190 0.000 1.287 101 A CA 0.109 52.067 52.037 -0.132 0.000 0.902 101 A CB -0.205 18.730 19.000 -0.108 0.000 0.877 101 A HN 0.288 nan 8.150 nan 0.000 0.487 102 R N -1.334 119.032 120.500 -0.224 0.000 2.526 102 R HA 0.182 4.522 4.340 -0.000 0.000 0.346 102 R C 0.543 176.690 176.300 -0.254 0.000 0.926 102 R CA 0.810 56.716 56.100 -0.323 0.000 1.147 102 R CB 0.384 30.412 30.300 -0.453 0.000 1.629 102 R HN 0.920 nan 8.270 nan 0.000 0.516 103 G N 1.172 109.868 108.800 -0.175 0.000 2.356 103 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.233 103 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.233 103 G C -0.751 174.077 174.900 -0.120 0.000 1.105 103 G CA 0.091 45.113 45.100 -0.130 0.000 0.861 103 G HN 0.089 nan 8.290 nan 0.000 0.493 104 V N 0.732 120.574 119.914 -0.121 0.000 2.697 104 V HA 0.666 4.786 4.120 -0.000 0.000 0.296 104 V C 0.482 176.516 176.094 -0.099 0.000 1.140 104 V CA -0.120 62.114 62.300 -0.111 0.000 0.921 104 V CB 1.993 33.738 31.823 -0.129 0.000 1.036 104 V HN 0.965 nan 8.190 nan 0.000 0.438 105 T N 2.875 117.380 114.554 -0.083 0.000 2.912 105 T HA 0.486 4.836 4.350 -0.000 0.000 0.280 105 T C -1.871 172.785 174.700 -0.073 0.000 0.989 105 T CA -1.945 60.112 62.100 -0.073 0.000 0.995 105 T CB 1.750 70.582 68.868 -0.060 0.000 1.077 105 T HN 0.348 nan 8.240 nan 0.000 0.531 106 P HA -0.170 nan 4.420 nan 0.000 0.217 106 P C 1.550 178.814 177.300 -0.060 0.000 1.158 106 P CA 1.347 64.410 63.100 -0.061 0.000 0.887 106 P CB -0.003 31.667 31.700 -0.050 0.000 0.792 107 R N -0.868 119.599 120.500 -0.054 0.000 2.211 107 R HA -0.145 4.195 4.340 -0.000 0.000 0.240 107 R C 1.812 178.077 176.300 -0.060 0.000 1.144 107 R CA 1.294 57.363 56.100 -0.052 0.000 0.992 107 R CB -0.548 29.725 30.300 -0.045 0.000 0.869 107 R HN 0.325 nan 8.270 nan 0.000 0.462 108 D N -0.035 120.324 120.400 -0.069 0.000 2.213 108 D HA -0.066 4.574 4.640 -0.000 0.000 0.205 108 D C 0.135 176.382 176.300 -0.089 0.000 0.961 108 D CA 0.349 54.303 54.000 -0.077 0.000 0.853 108 D CB 0.131 40.881 40.800 -0.083 0.000 0.967 108 D HN 0.005 nan 8.370 nan 0.000 0.496 109 L N 2.152 123.319 121.223 -0.094 0.000 2.565 109 L HA 0.034 4.374 4.340 -0.000 0.000 0.275 109 L C 1.358 178.163 176.870 -0.107 0.000 1.137 109 L CA 0.424 55.199 54.840 -0.109 0.000 0.915 109 L CB 0.221 42.215 42.059 -0.108 0.000 1.232 109 L HN -0.207 nan 8.230 nan 0.000 0.473 110 R N 2.958 123.385 120.500 -0.122 0.000 2.105 110 R HA 0.240 4.580 4.340 -0.000 0.000 0.214 110 R C -0.478 175.737 176.300 -0.141 0.000 1.091 110 R CA 0.246 56.276 56.100 -0.117 0.000 1.007 110 R CB 0.333 30.566 30.300 -0.111 0.000 0.912 110 R HN 0.490 nan 8.270 nan 0.000 0.450 111 L N 0.188 121.294 121.223 -0.194 0.000 2.409 111 L HA 0.496 4.836 4.340 -0.000 0.000 0.262 111 L C -1.522 175.182 176.870 -0.276 0.000 0.992 111 L CA -0.522 54.171 54.840 -0.245 0.000 0.817 111 L CB 2.281 44.138 42.059 -0.337 0.000 1.350 111 L HN -0.096 nan 8.230 nan 0.000 0.411 112 I N 5.398 125.814 120.570 -0.255 0.000 2.517 112 I HA 0.355 4.525 4.170 -0.000 0.000 0.280 112 I C -1.049 174.915 176.117 -0.256 0.000 1.061 112 I CA -0.297 60.860 61.300 -0.238 0.000 1.091 112 I CB 1.337 39.253 38.000 -0.141 0.000 1.205 112 I HN 0.461 nan 8.210 nan 0.000 0.459 113 L N 6.463 127.449 121.223 -0.395 0.000 2.352 113 L HA 0.677 5.017 4.340 -0.000 0.000 0.269 113 L C -0.604 176.182 176.870 -0.140 0.000 1.034 113 L CA -0.751 53.848 54.840 -0.403 0.000 0.806 113 L CB 1.396 42.749 42.059 -1.177 0.000 1.244 113 L HN 0.356 nan 8.230 nan 0.000 0.447 114 L N -0.335 120.977 121.223 0.148 0.000 2.409 114 L HA 0.399 4.739 4.340 -0.000 0.000 0.262 114 L C 0.804 177.912 176.870 0.395 0.000 0.992 114 L CA -0.443 54.530 54.840 0.222 0.000 0.817 114 L CB 2.275 44.414 42.059 0.133 0.000 1.350 114 L HN 0.802 nan 8.230 nan 0.000 0.411 115 S N -0.437 115.412 115.700 0.248 0.000 2.345 115 S HA 0.006 4.475 4.470 -0.000 0.000 0.219 115 S C 0.424 175.109 174.600 0.142 0.000 1.031 115 S CA 0.698 58.984 58.200 0.143 0.000 0.984 115 S CB -0.296 62.831 63.200 -0.121 0.000 0.874 115 S HN 0.833 nan 8.310 nan 0.000 0.451 116 H N -1.888 117.206 119.070 0.041 0.000 3.042 116 H HA 0.621 5.177 4.556 -0.000 0.000 0.346 116 H C -1.031 174.309 175.328 0.020 0.000 1.294 116 H CA -0.527 55.526 56.048 0.007 0.000 1.141 116 H CB 1.162 30.917 29.762 -0.011 0.000 1.872 116 H HN 0.210 nan 8.280 nan 0.000 0.541 117 A N 2.203 125.095 122.820 0.120 0.000 2.916 117 A HA 0.149 4.469 4.320 -0.000 0.000 0.254 117 A C -0.288 177.432 177.584 0.227 0.000 1.544 117 A CA -0.131 51.990 52.037 0.141 0.000 1.224 117 A CB -1.537 17.570 19.000 0.177 0.000 1.012 117 A HN 0.668 nan 8.150 nan 0.000 0.636 118 H N -1.510 117.703 119.070 0.238 0.000 2.544 118 H HA 0.470 5.026 4.556 -0.000 0.000 0.342 118 H C 1.545 176.779 175.328 -0.157 0.000 1.185 118 H CA -0.406 55.781 56.048 0.232 0.000 1.264 118 H CB 1.689 31.761 29.762 0.517 0.000 1.607 118 H HN 0.344 nan 8.280 nan 0.000 0.550 119 A N 1.598 124.431 122.820 0.021 0.000 1.908 119 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 119 A C 1.585 179.055 177.584 -0.189 0.000 1.181 119 A CA 1.807 53.714 52.037 -0.217 0.000 0.627 119 A CB -0.352 18.693 19.000 0.075 0.000 0.818 119 A HN 0.694 nan 8.150 nan 0.000 0.445 120 N N -0.973 117.676 118.700 -0.084 0.000 2.383 120 N HA 0.049 4.788 4.740 -0.000 0.000 0.192 120 N C 0.743 175.928 175.510 -0.541 0.000 1.141 120 N CA 0.547 53.444 53.050 -0.255 0.000 0.851 120 N CB 0.010 38.361 38.487 -0.227 0.000 0.976 120 N HN 0.684 nan 8.380 nan 0.000 0.465 121 H N -2.446 116.535 119.070 -0.148 0.000 3.643 121 H HA 0.417 4.973 4.556 -0.000 0.000 0.256 121 H C 0.300 175.517 175.328 -0.185 0.000 1.107 121 H CA 0.292 56.233 56.048 -0.179 0.000 1.175 121 H CB 1.016 30.595 29.762 -0.307 0.000 1.519 121 H HN 0.157 nan 8.280 nan 0.000 0.565 122 A N 0.486 123.197 122.820 -0.182 0.000 2.661 122 A HA 0.371 4.691 4.320 -0.000 0.000 0.278 122 A C 2.087 179.452 177.584 -0.365 0.000 1.090 122 A CA 0.556 52.462 52.037 -0.219 0.000 0.969 122 A CB -0.143 18.759 19.000 -0.163 0.000 1.240 122 A HN 0.267 nan 8.150 nan 0.000 0.578 123 G N 2.065 110.620 108.800 -0.407 0.000 2.513 123 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 123 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 123 G C -0.091 174.793 174.900 -0.027 0.000 1.160 123 G CA 1.722 46.667 45.100 -0.259 0.000 0.767 123 G HN 0.504 nan 8.290 nan 0.000 0.571 124 P HA 0.215 nan 4.420 nan 0.000 0.262 124 P C 1.582 178.892 177.300 0.017 0.000 1.304 124 P CA -0.093 63.012 63.100 0.008 0.000 0.859 124 P CB 0.620 32.315 31.700 -0.008 0.000 1.310 125 V N 1.053 120.981 119.914 0.024 0.000 2.407 125 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 125 V C 2.758 178.874 176.094 0.037 0.000 1.055 125 V CA 2.346 64.660 62.300 0.024 0.000 1.049 125 V CB -1.428 30.417 31.823 0.037 0.000 0.662 125 V HN 0.141 nan 8.190 nan 0.000 0.455 126 A N -0.734 122.129 122.820 0.072 0.000 1.865 126 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 126 A C 2.277 179.878 177.584 0.028 0.000 1.191 126 A CA 2.085 54.154 52.037 0.053 0.000 0.623 126 A CB -0.588 18.452 19.000 0.067 0.000 0.826 126 A HN 0.571 nan 8.150 nan 0.000 0.444 127 E N -0.368 119.850 120.200 0.029 0.000 2.085 127 E HA -0.174 4.175 4.350 -0.000 0.000 0.194 127 E C 2.044 178.643 176.600 -0.001 0.000 0.994 127 E CA 1.133 57.542 56.400 0.014 0.000 0.801 127 E CB -0.218 29.491 29.700 0.016 0.000 0.743 127 E HN 0.632 nan 8.360 nan 0.000 0.453 128 L N 0.567 121.787 121.223 -0.006 0.000 2.012 128 L HA -0.240 4.099 4.340 -0.000 0.000 0.210 128 L C 2.543 179.397 176.870 -0.027 0.000 1.073 128 L CA 1.477 56.303 54.840 -0.023 0.000 0.748 128 L CB -0.518 41.521 42.059 -0.033 0.000 0.891 128 L HN 0.099 nan 8.230 nan 0.000 0.431 129 K N -0.006 120.382 120.400 -0.020 0.000 2.063 129 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 129 K C 2.115 178.703 176.600 -0.020 0.000 1.048 129 K CA 1.334 57.607 56.287 -0.022 0.000 0.928 129 K CB -0.204 32.288 32.500 -0.014 0.000 0.713 129 K HN 0.309 nan 8.250 nan 0.000 0.442 130 R N 0.423 120.915 120.500 -0.013 0.000 2.241 130 R HA -0.070 4.270 4.340 -0.000 0.000 0.224 130 R C 1.766 178.056 176.300 -0.017 0.000 1.101 130 R CA 0.949 57.041 56.100 -0.012 0.000 0.995 130 R CB -0.009 30.288 30.300 -0.006 0.000 0.870 130 R HN 0.189 nan 8.270 nan 0.000 0.463 131 R N -0.498 119.989 120.500 -0.022 0.000 2.419 131 R HA 0.063 4.403 4.340 -0.000 0.000 0.235 131 R C 0.605 176.884 176.300 -0.035 0.000 0.899 131 R CA 0.454 56.538 56.100 -0.026 0.000 1.048 131 R CB 1.151 31.436 30.300 -0.025 0.000 1.182 131 R HN 0.130 nan 8.270 nan 0.000 0.544 132 T N -4.310 110.221 114.554 -0.039 0.000 2.831 132 T HA 0.401 4.751 4.350 -0.000 0.000 0.287 132 T C 0.750 175.424 174.700 -0.045 0.000 1.070 132 T CA -0.633 61.439 62.100 -0.047 0.000 1.010 132 T CB 1.957 70.789 68.868 -0.059 0.000 1.264 132 T HN -0.001 nan 8.240 nan 0.000 0.532 133 G N 0.046 108.816 108.800 -0.050 0.000 3.440 133 G HA2 0.499 4.459 3.960 -0.000 0.000 0.263 133 G HA3 0.499 4.459 3.960 -0.000 0.000 0.263 133 G C 0.553 175.420 174.900 -0.055 0.000 1.236 133 G CA -0.065 45.006 45.100 -0.047 0.000 0.927 133 G HN 1.127 nan 8.290 nan 0.000 0.530 134 A N 0.368 123.151 122.820 -0.060 0.000 2.488 134 A HA 0.582 4.902 4.320 -0.000 0.000 0.249 134 A C 0.308 177.855 177.584 -0.061 0.000 1.083 134 A CA 0.149 52.143 52.037 -0.072 0.000 0.768 134 A CB 0.567 19.521 19.000 -0.077 0.000 1.017 134 A HN 0.255 nan 8.150 nan 0.000 0.496 135 K N 0.820 121.178 120.400 -0.070 0.000 2.123 135 K HA 0.650 4.970 4.320 -0.000 0.000 0.248 135 K C -1.013 175.547 176.600 -0.067 0.000 0.969 135 K CA -0.329 55.923 56.287 -0.058 0.000 0.882 135 K CB 1.885 34.353 32.500 -0.054 0.000 1.080 135 K HN 0.353 nan 8.250 nan 0.000 0.441 136 V N 2.063 121.952 119.914 -0.042 0.000 2.378 136 V HA 0.613 4.733 4.120 -0.000 0.000 0.288 136 V C -0.891 175.196 176.094 -0.012 0.000 1.016 136 V CA -0.888 61.391 62.300 -0.034 0.000 0.840 136 V CB 1.355 33.176 31.823 -0.004 0.000 0.994 136 V HN 0.836 nan 8.190 nan 0.000 0.431 137 A N 4.555 127.362 122.820 -0.022 0.000 2.304 137 A HA 0.999 5.319 4.320 -0.000 0.000 0.323 137 A C -0.053 177.613 177.584 0.136 0.000 1.195 137 A CA 0.063 52.126 52.037 0.043 0.000 0.826 137 A CB 1.280 20.295 19.000 0.025 0.000 1.184 137 A HN 1.535 nan 8.150 nan 0.000 0.496 138 A N 2.616 125.541 122.820 0.175 0.000 2.608 138 A HA 0.633 4.953 4.320 -0.000 0.000 0.292 138 A C -0.615 177.074 177.584 0.175 0.000 1.066 138 A CA -0.741 51.426 52.037 0.217 0.000 0.676 138 A CB 0.670 19.760 19.000 0.149 0.000 1.277 138 A HN 1.329 nan 8.150 nan 0.000 0.413 139 N N 0.979 119.772 118.700 0.155 0.000 2.399 139 N HA 0.427 5.167 4.740 -0.000 0.000 0.250 139 N C 1.208 176.715 175.510 -0.005 0.000 1.272 139 N CA 0.225 53.323 53.050 0.079 0.000 0.928 139 N CB 0.567 38.963 38.487 -0.152 0.000 1.158 139 N HN 1.084 nan 8.380 nan 0.000 0.463 140 A N 0.605 123.417 122.820 -0.012 0.000 1.903 140 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 140 A C 1.906 179.450 177.584 -0.066 0.000 1.191 140 A CA 1.629 53.649 52.037 -0.027 0.000 0.638 140 A CB -0.760 18.227 19.000 -0.021 0.000 0.823 140 A HN 0.793 nan 8.150 nan 0.000 0.451 141 E N 0.036 120.157 120.200 -0.132 0.000 2.051 141 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 141 E C 2.436 178.978 176.600 -0.097 0.000 0.991 141 E CA 1.513 57.828 56.400 -0.143 0.000 0.799 141 E CB -0.450 29.118 29.700 -0.220 0.000 0.748 141 E HN 0.645 nan 8.360 nan 0.000 0.449 142 S N 1.230 116.880 115.700 -0.084 0.000 2.383 142 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 142 S C 2.164 176.778 174.600 0.022 0.000 1.026 142 S CA 0.948 59.141 58.200 -0.011 0.000 0.981 142 S CB -0.191 63.024 63.200 0.025 0.000 0.818 142 S HN 0.372 nan 8.310 nan 0.000 0.472 143 A N 1.919 124.748 122.820 0.015 0.000 1.908 143 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 143 A C 2.493 180.085 177.584 0.012 0.000 1.181 143 A CA 1.888 53.941 52.037 0.026 0.000 0.627 143 A CB -1.165 17.849 19.000 0.024 0.000 0.818 143 A HN 0.587 nan 8.150 nan 0.000 0.445 144 V N -2.322 117.586 119.914 -0.010 0.000 2.515 144 V HA -0.135 3.985 4.120 -0.000 0.000 0.250 144 V C 2.236 178.321 176.094 -0.014 0.000 1.058 144 V CA 2.028 64.317 62.300 -0.019 0.000 1.064 144 V CB -0.788 31.013 31.823 -0.037 0.000 0.675 144 V HN 0.342 nan 8.190 nan 0.000 0.461 145 L N -0.381 120.841 121.223 -0.002 0.000 2.095 145 L HA 0.139 4.479 4.340 -0.000 0.000 0.204 145 L C 2.251 179.153 176.870 0.054 0.000 1.080 145 L CA 1.930 56.783 54.840 0.022 0.000 0.759 145 L CB -0.724 41.356 42.059 0.036 0.000 0.914 145 L HN 0.358 nan 8.230 nan 0.000 0.439 146 L N 0.264 121.546 121.223 0.098 0.000 2.043 146 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 146 L C 2.417 179.299 176.870 0.020 0.000 1.075 146 L CA 2.253 57.178 54.840 0.141 0.000 0.752 146 L CB -1.016 41.127 42.059 0.140 0.000 0.891 146 L HN 0.318 nan 8.230 nan 0.000 0.432 147 A N -0.287 122.532 122.820 -0.001 0.000 2.066 147 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 147 A C 2.045 179.591 177.584 -0.064 0.000 1.157 147 A CA 1.142 53.163 52.037 -0.027 0.000 0.670 147 A CB -0.540 18.451 19.000 -0.015 0.000 0.804 147 A HN 0.666 nan 8.150 nan 0.000 0.453 148 R N -1.723 118.730 120.500 -0.079 0.000 2.507 148 R HA 0.416 4.755 4.340 -0.000 0.000 0.298 148 R C 0.909 177.107 176.300 -0.170 0.000 0.999 148 R CA 0.502 56.546 56.100 -0.094 0.000 1.082 148 R CB -0.499 29.765 30.300 -0.060 0.000 1.246 148 R HN 0.577 nan 8.270 nan 0.000 0.553 149 G N 0.282 108.893 108.800 -0.315 0.000 2.147 149 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 149 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 149 G C 0.830 175.228 174.900 -0.838 0.000 1.005 149 G CA 0.034 44.725 45.100 -0.681 0.000 0.713 149 G HN 1.042 nan 8.290 nan 0.000 0.515 150 G N -1.525 107.069 108.800 -0.344 0.000 2.159 150 G HA2 0.065 4.025 3.960 -0.000 0.000 0.256 150 G HA3 0.065 4.025 3.960 -0.000 0.000 0.256 150 G C 0.962 175.918 174.900 0.093 0.000 0.977 150 G CA 1.515 46.686 45.100 0.117 0.000 0.652 150 G HN 2.463 nan 8.290 nan 0.000 0.531 151 S N -0.411 115.282 115.700 -0.013 0.000 2.624 151 S HA 0.454 4.924 4.470 -0.000 0.000 0.263 151 S C 0.524 175.140 174.600 0.026 0.000 1.287 151 S CA 1.017 59.225 58.200 0.013 0.000 0.990 151 S CB 1.378 64.564 63.200 -0.024 0.000 0.950 151 S HN 1.446 nan 8.310 nan 0.000 0.561 152 D N 0.009 120.424 120.400 0.025 0.000 2.697 152 D HA -0.196 4.444 4.640 -0.000 0.000 0.238 152 D C -0.750 175.558 176.300 0.013 0.000 1.152 152 D CA 1.138 55.143 54.000 0.007 0.000 0.666 152 D CB -1.708 39.082 40.800 -0.017 0.000 1.037 152 D HN 0.790 nan 8.370 nan 0.000 0.423 153 D N -0.477 119.962 120.400 0.065 0.000 2.350 153 D HA 0.183 4.823 4.640 -0.000 0.000 0.249 153 D C 1.943 178.217 176.300 -0.044 0.000 1.119 153 D CA -0.527 53.526 54.000 0.088 0.000 0.886 153 D CB 0.614 41.581 40.800 0.278 0.000 1.195 153 D HN 0.164 nan 8.370 nan 0.000 0.437 154 L N 2.928 124.034 121.223 -0.195 0.000 2.043 154 L HA -0.232 4.107 4.340 -0.000 0.000 0.212 154 L C 1.577 178.150 176.870 -0.496 0.000 1.075 154 L CA 1.170 55.761 54.840 -0.416 0.000 0.752 154 L CB -0.591 41.066 42.059 -0.671 0.000 0.891 154 L HN 0.666 nan 8.230 nan 0.000 0.432 155 H N -2.402 116.521 119.070 -0.245 0.000 2.506 155 H HA 0.112 4.668 4.556 -0.000 0.000 0.289 155 H C 1.733 176.740 175.328 -0.535 0.000 1.009 155 H CA 0.746 56.471 56.048 -0.537 0.000 1.303 155 H CB 0.214 29.321 29.762 -1.093 0.000 1.453 155 H HN 0.255 nan 8.280 nan 0.000 0.526 156 F N 0.520 120.529 119.950 0.098 0.000 2.720 156 F HA 0.356 4.883 4.527 -0.000 0.000 0.301 156 F C 1.518 177.354 175.800 0.059 0.000 1.103 156 F CA 0.538 58.594 58.000 0.093 0.000 1.291 156 F CB 0.611 39.670 39.000 0.098 0.000 1.086 156 F HN 0.214 nan 8.300 nan 0.000 0.592 161 G N 0.750 109.631 108.800 0.135 0.000 2.683 161 G HA2 0.206 4.166 3.960 -0.000 0.000 0.213 161 G HA3 0.206 4.166 3.960 -0.000 0.000 0.213 161 G C 0.951 175.899 174.900 0.080 0.000 1.142 161 G CA 0.110 45.283 45.100 0.122 0.000 0.793 161 G HN 0.386 nan 8.290 nan 0.000 0.534 162 I N -1.737 118.885 120.570 0.087 0.000 2.948 162 I HA 0.398 4.568 4.170 -0.000 0.000 0.308 162 I C -0.323 175.909 176.117 0.192 0.000 1.478 162 I CA -0.641 60.701 61.300 0.070 0.000 0.843 162 I CB 1.054 39.011 38.000 -0.072 0.000 2.100 162 I HN -0.228 nan 8.210 nan 0.000 0.625 163 T N 2.101 116.752 114.554 0.161 0.000 2.874 163 T HA 0.699 5.049 4.350 -0.000 0.000 0.281 163 T C -0.807 174.029 174.700 0.227 0.000 0.994 163 T CA 0.101 62.289 62.100 0.146 0.000 1.015 163 T CB 1.022 69.916 68.868 0.043 0.000 1.028 163 T HN 0.558 nan 8.240 nan 0.000 0.523 164 Y N -0.004 120.327 120.300 0.051 0.000 2.750 164 Y HA 0.650 5.200 4.550 -0.000 0.000 0.335 164 Y C -3.225 172.696 175.900 0.036 0.000 1.252 164 Y CA -2.745 55.380 58.100 0.042 0.000 1.064 164 Y CB -0.144 38.347 38.460 0.052 0.000 1.321 164 Y HN 0.391 nan 8.280 nan 0.000 0.451 165 P HA 0.222 nan 4.420 nan 0.000 0.271 165 P C -2.496 174.787 177.300 -0.028 0.000 1.226 165 P CA -0.612 62.511 63.100 0.039 0.000 0.765 165 P CB 0.470 32.230 31.700 0.099 0.000 0.835 169 N N 0.947 119.659 118.700 0.020 0.000 2.438 169 N HA 0.601 5.341 4.740 -0.000 0.000 0.282 169 N C 0.172 175.694 175.510 0.020 0.000 1.037 169 N CA 0.319 53.378 53.050 0.016 0.000 0.942 169 N CB 1.889 40.380 38.487 0.007 0.000 1.136 169 N HN 1.023 nan 8.380 nan 0.000 0.481 170 A N 1.117 123.952 122.820 0.025 0.000 2.407 170 A HA 0.137 4.457 4.320 -0.000 0.000 0.248 170 A C 0.699 178.294 177.584 0.018 0.000 1.082 170 A CA -0.090 51.964 52.037 0.028 0.000 0.785 170 A CB 0.339 19.363 19.000 0.041 0.000 1.020 170 A HN 0.650 nan 8.150 nan 0.000 0.489 171 D N -0.009 120.398 120.400 0.013 0.000 2.301 171 D HA 0.061 4.701 4.640 -0.000 0.000 0.206 171 D C 0.659 176.966 176.300 0.013 0.000 0.979 171 D CA 0.814 54.817 54.000 0.005 0.000 0.874 171 D CB 0.409 41.204 40.800 -0.008 0.000 0.968 171 D HN 0.582 nan 8.370 nan 0.000 0.510 172 R N 0.781 121.296 120.500 0.025 0.000 2.621 172 R HA 0.338 4.678 4.340 -0.000 0.000 0.284 172 R C -1.534 174.805 176.300 0.065 0.000 0.998 172 R CA -0.544 55.579 56.100 0.039 0.000 0.895 172 R CB 1.795 32.117 30.300 0.036 0.000 1.195 172 R HN -0.219 nan 8.270 nan 0.000 0.450 173 I N 5.924 126.535 120.570 0.068 0.000 2.321 173 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 173 I C 0.473 176.660 176.117 0.117 0.000 0.998 173 I CA -0.612 60.741 61.300 0.089 0.000 1.227 173 I CB 1.242 39.282 38.000 0.067 0.000 1.368 173 I HN 0.452 nan 8.210 nan 0.000 0.466 174 V N 5.983 126.000 119.914 0.172 0.000 2.850 174 V HA 0.658 4.778 4.120 -0.000 0.000 0.315 174 V C -0.141 176.088 176.094 0.225 0.000 1.064 174 V CA -0.756 61.653 62.300 0.181 0.000 0.979 174 V CB 2.365 34.331 31.823 0.238 0.000 1.039 174 V HN 0.599 nan 8.190 nan 0.000 0.452 175 M N 1.928 121.580 119.600 0.086 0.000 2.644 175 M HA 0.444 4.924 4.480 -0.000 0.000 0.316 175 M C -0.494 175.502 176.300 -0.508 0.000 1.200 175 M CA -0.446 54.852 55.300 -0.003 0.000 0.944 175 M CB 1.190 33.782 32.600 -0.014 0.000 1.691 175 M HN 1.021 nan 8.290 nan 0.000 0.471 176 D N 0.596 120.365 120.400 -1.052 0.000 2.533 176 D HA 0.284 4.924 4.640 -0.000 0.000 0.236 176 D C 1.149 177.055 176.300 -0.658 0.000 1.137 176 D CA 2.217 55.359 54.000 -1.429 0.000 0.867 176 D CB 0.434 40.650 40.800 -0.975 0.000 1.170 176 D HN 0.826 nan 8.370 nan 0.000 0.474 177 G N 2.864 111.292 108.800 -0.620 0.000 2.148 177 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.254 177 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.254 177 G C 0.285 175.025 174.900 -0.268 0.000 0.981 177 G CA 0.374 45.224 45.100 -0.418 0.000 0.670 177 G HN 0.641 nan 8.290 nan 0.000 0.528 178 E N 0.163 120.218 120.200 -0.243 0.000 2.259 178 E HA 0.506 4.856 4.350 -0.000 0.000 0.281 178 E C 0.714 177.330 176.600 0.027 0.000 1.027 178 E CA -0.314 56.037 56.400 -0.082 0.000 0.838 178 E CB 1.382 31.059 29.700 -0.039 0.000 1.066 178 E HN 0.755 nan 8.360 nan 0.000 0.401 179 V N 3.740 123.699 119.914 0.074 0.000 2.539 179 V HA 0.529 4.649 4.120 -0.000 0.000 0.292 179 V C -0.325 175.885 176.094 0.194 0.000 1.045 179 V CA -0.547 61.853 62.300 0.167 0.000 0.945 179 V CB 1.113 33.010 31.823 0.123 0.000 0.993 179 V HN 0.559 nan 8.190 nan 0.000 0.464 180 I N 4.537 125.278 120.570 0.285 0.000 2.362 180 I HA 0.439 4.609 4.170 -0.000 0.000 0.289 180 I C -0.180 176.107 176.117 0.282 0.000 0.994 180 I CA -0.329 61.100 61.300 0.214 0.000 1.158 180 I CB 2.002 40.074 38.000 0.120 0.000 1.315 180 I HN 0.709 nan 8.210 nan 0.000 0.451 181 T N 5.207 119.865 114.554 0.173 0.000 2.772 181 T HA 0.439 4.789 4.350 -0.000 0.000 0.288 181 T C -0.133 174.641 174.700 0.123 0.000 0.994 181 T CA -0.569 61.630 62.100 0.164 0.000 0.951 181 T CB 1.842 70.764 68.868 0.090 0.000 0.933 181 T HN 0.228 nan 8.240 nan 0.000 0.447 182 V N 2.983 123.001 119.914 0.174 0.000 2.284 182 V HA 0.612 4.732 4.120 -0.000 0.000 0.274 182 V C 0.962 177.090 176.094 0.056 0.000 1.023 182 V CA -0.496 61.850 62.300 0.078 0.000 0.808 182 V CB 0.541 32.376 31.823 0.020 0.000 1.035 182 V HN 1.269 nan 8.190 nan 0.000 0.445 183 G N 3.621 112.434 108.800 0.021 0.000 2.324 183 G HA2 0.110 4.070 3.960 -0.000 0.000 0.292 183 G HA3 0.110 4.070 3.960 -0.000 0.000 0.292 183 G C 1.114 176.015 174.900 0.002 0.000 1.079 183 G CA 0.496 45.596 45.100 0.001 0.000 1.026 183 G HN 2.119 nan 8.290 nan 0.000 0.506 184 G N -1.364 107.444 108.800 0.013 0.000 2.212 184 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.266 184 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.266 184 G C 0.503 175.400 174.900 -0.005 0.000 0.978 184 G CA 0.552 45.656 45.100 0.006 0.000 0.632 184 G HN 1.438 nan 8.290 nan 0.000 0.537 185 I N 1.604 122.171 120.570 -0.006 0.000 2.315 185 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 185 I C 0.344 176.360 176.117 -0.169 0.000 1.006 185 I CA -0.854 60.378 61.300 -0.113 0.000 1.265 185 I CB 1.678 39.580 38.000 -0.163 0.000 1.387 185 I HN -0.139 nan 8.210 nan 0.000 0.475 186 V N 7.562 127.349 119.914 -0.212 0.000 2.364 186 V HA 0.257 4.376 4.120 -0.000 0.000 0.272 186 V C -0.358 175.624 176.094 -0.186 0.000 1.036 186 V CA -0.296 61.955 62.300 -0.082 0.000 0.880 186 V CB 0.509 32.339 31.823 0.011 0.000 0.991 186 V HN 0.350 nan 8.190 nan 0.000 0.460 187 F N 2.443 122.500 119.950 0.179 0.000 2.361 187 F HA 0.471 4.997 4.527 -0.000 0.000 0.364 187 F C 0.822 176.872 175.800 0.417 0.000 1.117 187 F CA -0.484 57.709 58.000 0.322 0.000 1.071 187 F CB 1.377 40.456 39.000 0.132 0.000 1.188 187 F HN 0.308 nan 8.300 nan 0.000 0.464 188 T N 3.028 117.897 114.554 0.526 0.000 2.767 188 T HA 0.623 4.972 4.350 -0.000 0.000 0.284 188 T C 0.036 174.804 174.700 0.114 0.000 0.973 188 T CA -0.571 61.687 62.100 0.262 0.000 0.996 188 T CB 1.181 70.123 68.868 0.124 0.000 0.927 188 T HN 0.668 nan 8.240 nan 0.000 0.456 189 A N 3.736 126.412 122.820 -0.239 0.000 2.320 189 A HA 0.448 4.768 4.320 -0.000 0.000 0.287 189 A C -0.148 177.023 177.584 -0.687 0.000 1.181 189 A CA -0.535 51.108 52.037 -0.657 0.000 0.831 189 A CB 0.138 18.701 19.000 -0.728 0.000 1.102 189 A HN 0.945 nan 8.150 nan 0.000 0.513 190 H N 3.276 122.148 119.070 -0.331 0.000 2.792 190 H HA 0.243 4.799 4.556 -0.000 0.000 0.298 190 H C -1.022 174.283 175.328 -0.039 0.000 1.042 190 H CA -0.525 55.415 56.048 -0.181 0.000 1.300 190 H CB 0.539 30.253 29.762 -0.080 0.000 1.431 190 H HN 0.524 nan 8.280 nan 0.000 0.496 191 F N 4.354 124.244 119.950 -0.099 0.000 2.572 191 F HA 0.077 4.603 4.527 -0.000 0.000 0.370 191 F C 0.996 176.754 175.800 -0.070 0.000 1.103 191 F CA -0.111 57.830 58.000 -0.098 0.000 1.286 191 F CB 0.251 39.200 39.000 -0.086 0.000 1.105 191 F HN 0.509 nan 8.300 nan 0.000 0.583 195 G N 0.560 109.216 108.800 -0.240 0.000 2.911 195 G HA2 0.099 4.059 3.960 -0.000 0.000 0.103 195 G HA3 0.099 4.059 3.960 -0.000 0.000 0.103 195 G C 0.934 175.720 174.900 -0.191 0.000 2.154 195 G CA 1.046 45.675 45.100 -0.785 0.000 1.076 195 G HN 1.821 nan 8.290 nan 0.000 0.296 196 H N 2.042 120.954 119.070 -0.264 0.000 2.431 196 H HA 0.099 4.655 4.556 -0.000 0.000 0.297 196 H C 1.256 176.713 175.328 0.215 0.000 1.115 196 H CA 2.953 59.087 56.048 0.142 0.000 1.277 196 H CB 0.028 29.733 29.762 -0.096 0.000 1.372 196 H HN 0.706 nan 8.280 nan 0.000 0.516 197 T N -5.512 109.061 114.554 0.031 0.000 2.843 197 T HA 0.246 4.596 4.350 -0.000 0.000 0.302 197 T C -2.274 172.392 174.700 -0.058 0.000 1.232 197 T CA -1.472 60.609 62.100 -0.031 0.000 1.009 197 T CB 1.982 70.760 68.868 -0.149 0.000 1.254 197 T HN -0.257 nan 8.240 nan 0.000 0.504 198 P HA 0.082 nan 4.420 nan 0.000 0.218 198 P C 1.415 178.579 177.300 -0.227 0.000 1.148 198 P CA 1.136 64.081 63.100 -0.257 0.000 0.822 198 P CB -0.255 31.215 31.700 -0.384 0.000 0.784 199 G N -1.471 107.201 108.800 -0.212 0.000 3.189 199 G HA2 0.020 3.979 3.960 -0.000 0.000 0.225 199 G HA3 0.020 3.979 3.960 -0.000 0.000 0.225 199 G C 0.235 175.006 174.900 -0.215 0.000 1.159 199 G CA -0.021 44.910 45.100 -0.281 0.000 0.763 199 G HN 0.116 nan 8.290 nan 0.000 0.549 200 S N 1.231 116.860 115.700 -0.117 0.000 2.626 200 S HA 0.265 4.735 4.470 -0.000 0.000 0.303 200 S C 0.381 174.955 174.600 -0.044 0.000 1.256 200 S CA 0.457 58.635 58.200 -0.037 0.000 1.069 200 S CB 0.460 63.632 63.200 -0.048 0.000 0.807 200 S HN 0.382 nan 8.310 nan 0.000 0.500 201 T N 1.884 116.440 114.554 0.003 0.000 2.907 201 T HA 0.711 5.060 4.350 -0.000 0.000 0.292 201 T C -0.530 174.147 174.700 -0.039 0.000 1.043 201 T CA -0.776 61.312 62.100 -0.020 0.000 1.003 201 T CB 1.849 70.641 68.868 -0.127 0.000 1.084 201 T HN 0.614 nan 8.240 nan 0.000 0.483 202 A N 1.357 124.157 122.820 -0.033 0.000 2.273 202 A HA 0.621 4.941 4.320 -0.000 0.000 0.315 202 A C -1.293 176.356 177.584 0.108 0.000 1.256 202 A CA -0.822 51.243 52.037 0.045 0.000 0.851 202 A CB 0.203 19.228 19.000 0.042 0.000 1.172 202 A HN 0.839 nan 8.150 nan 0.000 0.508 203 W N 2.358 123.887 121.300 0.382 0.000 2.331 203 W HA 0.485 5.145 4.660 -0.000 0.000 0.306 203 W C 0.557 177.460 176.519 0.640 0.000 1.162 203 W CA 0.090 57.762 57.345 0.545 0.000 1.232 203 W CB 1.907 31.720 29.460 0.589 0.000 1.235 203 W HN 0.740 nan 8.180 nan 0.000 0.479 204 T N 0.639 115.701 114.554 0.848 0.000 2.912 204 T HA 0.822 5.172 4.350 -0.000 0.000 0.288 204 T C -1.128 174.012 174.700 0.733 0.000 1.030 204 T CA -0.808 61.622 62.100 0.549 0.000 1.020 204 T CB 1.434 70.462 68.868 0.266 0.000 1.056 204 T HN 0.559 nan 8.240 nan 0.000 0.480 205 W N -0.629 120.746 121.300 0.125 0.000 3.275 205 W HA 0.593 5.253 4.660 -0.000 0.000 0.306 205 W C -1.460 175.033 176.519 -0.043 0.000 1.259 205 W CA -1.131 56.176 57.345 -0.063 0.000 1.194 205 W CB 0.353 29.596 29.460 -0.362 0.000 1.375 205 W HN 0.649 nan 8.180 nan 0.000 0.564 206 T N 2.929 117.513 114.554 0.050 0.000 2.817 206 T HA 0.225 4.574 4.350 -0.000 0.000 0.293 206 T C -0.700 174.047 174.700 0.079 0.000 0.964 206 T CA 0.195 62.294 62.100 -0.002 0.000 1.085 206 T CB 1.096 69.973 68.868 0.015 0.000 0.921 206 T HN 0.490 nan 8.240 nan 0.000 0.502 207 D N 0.766 121.190 120.400 0.041 0.000 2.726 207 D HA 0.553 5.193 4.640 -0.000 0.000 0.241 207 D C -0.547 175.793 176.300 0.068 0.000 1.150 207 D CA -0.296 53.776 54.000 0.120 0.000 1.089 207 D CB 1.893 42.788 40.800 0.158 0.000 1.260 207 D HN 0.582 nan 8.370 nan 0.000 0.637 208 T N -1.362 113.234 114.554 0.071 0.000 2.928 208 T HA 0.615 4.965 4.350 -0.000 0.000 0.296 208 T C -0.539 174.163 174.700 0.003 0.000 1.000 208 T CA -0.869 61.252 62.100 0.035 0.000 0.989 208 T CB 1.738 70.637 68.868 0.052 0.000 1.005 208 T HN 0.322 nan 8.240 nan 0.000 0.442 209 R N 2.769 123.262 120.500 -0.012 0.000 2.387 209 R HA 0.498 4.838 4.340 -0.000 0.000 0.314 209 R C 0.037 176.320 176.300 -0.027 0.000 0.958 209 R CA -0.371 55.711 56.100 -0.031 0.000 0.846 209 R CB 0.358 30.640 30.300 -0.031 0.000 1.147 209 R HN 0.807 nan 8.270 nan 0.000 0.447 210 N N 2.881 121.559 118.700 -0.036 0.000 2.800 210 N HA -0.198 4.541 4.740 -0.000 0.000 0.250 210 N C 0.484 175.987 175.510 -0.013 0.000 1.078 210 N CA 1.393 54.428 53.050 -0.025 0.000 0.804 210 N CB -1.232 37.242 38.487 -0.021 0.000 1.135 210 N HN 1.030 nan 8.380 nan 0.000 0.565 211 G N -1.304 107.489 108.800 -0.011 0.000 2.175 211 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.244 211 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.244 211 G C -0.094 174.814 174.900 0.012 0.000 0.982 211 G CA 0.711 45.815 45.100 0.007 0.000 0.641 211 G HN 0.373 nan 8.290 nan 0.000 0.527 212 K N 0.698 121.101 120.400 0.005 0.000 2.203 212 K HA 0.514 4.834 4.320 -0.000 0.000 0.251 212 K C -2.661 173.943 176.600 0.007 0.000 0.944 212 K CA -2.200 54.091 56.287 0.006 0.000 0.829 212 K CB 1.924 34.424 32.500 -0.000 0.000 1.125 212 K HN -0.090 nan 8.250 nan 0.000 0.430 213 P HA -0.036 nan 4.420 nan 0.000 0.261 213 P C -0.801 176.494 177.300 -0.007 0.000 1.183 213 P CA 0.078 63.182 63.100 0.007 0.000 0.761 213 P CB 0.375 32.079 31.700 0.006 0.000 0.785 214 V N 6.052 125.956 119.914 -0.016 0.000 2.419 214 V HA 0.261 4.380 4.120 -0.000 0.000 0.287 214 V C 0.447 176.489 176.094 -0.087 0.000 1.017 214 V CA -0.584 61.692 62.300 -0.041 0.000 0.844 214 V CB 1.296 33.097 31.823 -0.036 0.000 1.011 214 V HN 0.411 nan 8.190 nan 0.000 0.429 215 R N 5.233 125.680 120.500 -0.088 0.000 2.296 215 R HA 0.525 4.865 4.340 -0.000 0.000 0.323 215 R C -0.682 175.491 176.300 -0.212 0.000 1.067 215 R CA 0.019 56.042 56.100 -0.129 0.000 0.946 215 R CB 0.722 30.979 30.300 -0.072 0.000 0.991 215 R HN 0.564 nan 8.270 nan 0.000 0.448 216 I N 2.527 122.846 120.570 -0.418 0.000 2.382 216 I HA 0.297 4.466 4.170 -0.000 0.000 0.286 216 I C -0.166 175.569 176.117 -0.637 0.000 1.002 216 I CA -0.693 60.255 61.300 -0.586 0.000 1.135 216 I CB 1.887 39.349 38.000 -0.897 0.000 1.288 216 I HN 0.615 nan 8.210 nan 0.000 0.448 217 A N 6.380 129.016 122.820 -0.307 0.000 2.249 217 A HA 0.351 4.670 4.320 -0.000 0.000 0.314 217 A C -0.986 176.615 177.584 0.028 0.000 1.290 217 A CA -0.282 51.684 52.037 -0.119 0.000 0.893 217 A CB 0.279 19.236 19.000 -0.072 0.000 1.165 217 A HN 0.619 nan 8.150 nan 0.000 0.530 218 Y N 3.415 123.750 120.300 0.058 0.000 2.888 218 Y HA 0.496 5.046 4.550 -0.000 0.000 0.341 218 Y C 0.645 176.656 175.900 0.184 0.000 1.241 218 Y CA -1.303 56.904 58.100 0.178 0.000 1.440 218 Y CB -0.312 38.429 38.460 0.467 0.000 1.517 218 Y HN 0.776 nan 8.280 nan 0.000 0.518 219 A N 2.869 125.665 122.820 -0.038 0.000 2.488 219 A HA 0.166 4.486 4.320 -0.000 0.000 0.249 219 A C 0.282 177.779 177.584 -0.145 0.000 1.083 219 A CA -0.288 51.724 52.037 -0.041 0.000 0.768 219 A CB 0.009 19.047 19.000 0.063 0.000 1.017 219 A HN 0.645 nan 8.150 nan 0.000 0.496 220 D N 1.420 121.777 120.400 -0.073 0.000 2.371 220 D HA 0.236 4.876 4.640 -0.000 0.000 0.242 220 D C 0.242 176.557 176.300 0.025 0.000 1.218 220 D CA 0.142 54.098 54.000 -0.073 0.000 0.945 220 D CB 0.668 41.473 40.800 0.008 0.000 1.137 220 D HN 0.452 nan 8.370 nan 0.000 0.464 221 S N 1.066 116.737 115.700 -0.050 0.000 2.575 221 S HA 0.024 4.494 4.470 -0.000 0.000 0.295 221 S C 1.021 175.582 174.600 -0.064 0.000 1.267 221 S CA -0.189 57.959 58.200 -0.086 0.000 1.074 221 S CB 0.245 63.157 63.200 -0.480 0.000 0.829 221 S HN 0.372 nan 8.310 nan 0.000 0.497 222 L N 2.452 123.695 121.223 0.033 0.000 2.685 222 L HA 0.111 4.450 4.340 -0.000 0.000 0.233 222 L C 1.286 178.265 176.870 0.182 0.000 1.173 222 L CA -0.222 54.624 54.840 0.010 0.000 0.961 222 L CB -0.210 41.816 42.059 -0.054 0.000 1.217 222 L HN 0.730 nan 8.230 nan 0.000 0.478 223 S N -0.337 115.463 115.700 0.166 0.000 2.652 223 S HA 0.833 5.303 4.470 -0.000 0.000 0.267 223 S C -0.004 174.710 174.600 0.191 0.000 1.201 223 S CA -0.036 58.264 58.200 0.168 0.000 0.996 223 S CB 2.114 65.363 63.200 0.080 0.000 1.054 223 S HN 0.146 nan 8.310 nan 0.000 0.561 227 G N 0.948 109.743 108.800 -0.009 0.000 2.141 227 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.242 227 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.242 227 G C 0.048 174.994 174.900 0.078 0.000 0.982 227 G CA -0.233 44.899 45.100 0.053 0.000 0.662 227 G HN 0.475 nan 8.290 nan 0.000 0.527 228 Y N 0.546 120.729 120.300 -0.195 0.000 2.397 228 Y HA 0.406 4.955 4.550 -0.000 0.000 0.335 228 Y C 1.042 176.845 175.900 -0.161 0.000 1.213 228 Y CA -0.988 56.941 58.100 -0.285 0.000 1.391 228 Y CB 0.547 38.743 38.460 -0.440 0.000 1.293 228 Y HN 0.397 nan 8.280 nan 0.000 0.557 229 Q N 3.142 122.964 119.800 0.037 0.000 2.337 229 Q HA 0.257 4.597 4.340 -0.000 0.000 0.255 229 Q C -0.266 175.748 176.000 0.023 0.000 0.997 229 Q CA -0.156 55.657 55.803 0.016 0.000 0.925 229 Q CB 0.389 29.136 28.738 0.015 0.000 1.212 229 Q HN 0.850 nan 8.270 nan 0.000 0.436 230 L N 2.746 123.959 121.223 -0.016 0.000 2.071 230 L HA -0.049 4.291 4.340 -0.000 0.000 0.201 230 L C 0.952 177.813 176.870 -0.014 0.000 1.076 230 L CA 0.687 55.515 54.840 -0.020 0.000 0.755 230 L CB -0.346 41.638 42.059 -0.125 0.000 0.915 230 L HN 0.673 nan 8.230 nan 0.000 0.445 231 Q N -0.287 119.491 119.800 -0.036 0.000 2.226 231 Q HA 0.487 4.827 4.340 -0.000 0.000 0.256 231 Q C 0.589 176.588 176.000 -0.002 0.000 0.962 231 Q CA -0.221 55.573 55.803 -0.015 0.000 0.887 231 Q CB 1.437 30.157 28.738 -0.030 0.000 1.282 231 Q HN 0.289 nan 8.270 nan 0.000 0.449 232 G N 1.665 110.472 108.800 0.012 0.000 2.155 232 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.257 232 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.257 232 G C -0.135 174.774 174.900 0.015 0.000 0.983 232 G CA 0.256 45.364 45.100 0.013 0.000 0.676 232 G HN 0.675 nan 8.290 nan 0.000 0.528 233 N N 1.173 119.888 118.700 0.026 0.000 2.400 233 N HA 0.255 4.994 4.740 -0.000 0.000 0.267 233 N C -0.311 175.219 175.510 0.034 0.000 1.208 233 N CA -1.512 51.561 53.050 0.038 0.000 0.951 233 N CB 1.248 39.781 38.487 0.077 0.000 1.227 233 N HN 0.156 nan 8.380 nan 0.000 0.488 234 P HA -0.076 nan 4.420 nan 0.000 0.220 234 P C 0.901 178.194 177.300 -0.012 0.000 1.148 234 P CA 0.831 63.929 63.100 -0.004 0.000 0.803 234 P CB 0.498 32.190 31.700 -0.012 0.000 0.782 235 R N -1.912 118.579 120.500 -0.014 0.000 2.276 235 R HA 0.012 4.352 4.340 -0.000 0.000 0.203 235 R C 0.287 176.578 176.300 -0.015 0.000 1.017 235 R CA 0.573 56.642 56.100 -0.052 0.000 1.010 235 R CB -0.469 29.768 30.300 -0.104 0.000 0.900 235 R HN 0.257 nan 8.270 nan 0.000 0.469 236 Y N 0.252 120.491 120.300 -0.102 0.000 2.516 236 Y HA 0.315 4.864 4.550 -0.000 0.000 0.329 236 Y C -2.224 173.651 175.900 -0.041 0.000 1.095 236 Y CA -3.687 54.370 58.100 -0.072 0.000 1.213 236 Y CB 1.289 39.729 38.460 -0.034 0.000 1.109 236 Y HN -0.125 nan 8.280 nan 0.000 0.630 237 P HA -0.130 nan 4.420 nan 0.000 0.216 237 P C 0.614 177.950 177.300 0.060 0.000 1.150 237 P CA 1.841 64.911 63.100 -0.050 0.000 0.837 237 P CB 0.314 31.829 31.700 -0.307 0.000 0.786 238 H N -1.959 117.191 119.070 0.134 0.000 2.488 238 H HA 0.222 4.778 4.556 -0.000 0.000 0.294 238 H C 1.601 176.864 175.328 -0.110 0.000 1.088 238 H CA -0.661 55.420 56.048 0.055 0.000 1.086 238 H CB -0.907 28.923 29.762 0.113 0.000 1.569 238 H HN 0.071 nan 8.280 nan 0.000 0.548 239 L N 0.365 121.383 121.223 -0.342 0.000 1.951 239 L HA -0.258 4.081 4.340 -0.000 0.000 0.222 239 L C 1.827 178.665 176.870 -0.053 0.000 1.078 239 L CA 1.760 56.197 54.840 -0.673 0.000 0.778 239 L CB -0.297 41.439 42.059 -0.539 0.000 0.893 239 L HN 0.183 nan 8.230 nan 0.000 0.436 240 I N -0.282 120.352 120.570 0.106 0.000 2.194 240 I HA -0.376 3.794 4.170 -0.000 0.000 0.246 240 I C 2.556 178.802 176.117 0.215 0.000 1.093 240 I CA 1.916 63.402 61.300 0.310 0.000 1.355 240 I CB -0.470 37.670 38.000 0.233 0.000 1.046 240 I HN 0.446 nan 8.210 nan 0.000 0.413 241 E N 0.670 120.942 120.200 0.120 0.000 2.085 241 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 241 E C 1.641 178.272 176.600 0.052 0.000 0.994 241 E CA 1.653 58.099 56.400 0.076 0.000 0.801 241 E CB 0.085 29.805 29.700 0.033 0.000 0.743 241 E HN 0.432 nan 8.360 nan 0.000 0.453 242 D N -0.766 119.659 120.400 0.042 0.000 2.103 242 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 242 D C 1.640 177.846 176.300 -0.157 0.000 0.978 242 D CA 0.835 54.828 54.000 -0.011 0.000 0.829 242 D CB -0.387 40.449 40.800 0.061 0.000 0.981 242 D HN 0.249 nan 8.370 nan 0.000 0.464 243 Y N 1.396 121.500 120.300 -0.328 0.000 2.151 243 Y HA -0.193 4.357 4.550 -0.000 0.000 0.284 243 Y C 2.497 177.897 175.900 -0.835 0.000 1.166 243 Y CA 1.339 59.009 58.100 -0.717 0.000 1.163 243 Y CB 0.073 37.928 38.460 -1.009 0.000 0.974 243 Y HN -0.092 nan 8.280 nan 0.000 0.511 244 R N -0.265 120.171 120.500 -0.106 0.000 2.073 244 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 244 R C 2.304 178.621 176.300 0.028 0.000 1.134 244 R CA 1.518 57.700 56.100 0.136 0.000 0.952 244 R CB -0.708 29.718 30.300 0.210 0.000 0.850 244 R HN 0.313 nan 8.270 nan 0.000 0.433 245 R N 0.736 121.214 120.500 -0.037 0.000 2.120 245 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 245 R C 2.201 178.457 176.300 -0.073 0.000 1.123 245 R CA 1.627 57.713 56.100 -0.024 0.000 0.975 245 R CB 0.015 30.308 30.300 -0.011 0.000 0.866 245 R HN 0.084 nan 8.270 nan 0.000 0.446 246 S N 0.034 115.601 115.700 -0.221 0.000 2.368 246 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 246 S C 1.443 175.934 174.600 -0.181 0.000 1.029 246 S CA 1.168 59.214 58.200 -0.256 0.000 0.988 246 S CB -0.283 62.652 63.200 -0.442 0.000 0.838 246 S HN 0.234 nan 8.310 nan 0.000 0.462 247 F N 2.249 122.158 119.950 -0.067 0.000 2.091 247 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 247 F C 2.668 178.451 175.800 -0.028 0.000 1.103 247 F CA 0.651 58.613 58.000 -0.063 0.000 1.228 247 F CB -1.341 37.623 39.000 -0.059 0.000 0.984 247 F HN 0.189 nan 8.300 nan 0.000 0.477 248 A N -0.787 122.135 122.820 0.169 0.000 1.978 248 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 248 A C 2.264 179.888 177.584 0.066 0.000 1.170 248 A CA 2.292 54.391 52.037 0.103 0.000 0.636 248 A CB -1.267 17.782 19.000 0.081 0.000 0.810 248 A HN 0.398 nan 8.150 nan 0.000 0.448 249 T N -0.889 113.693 114.554 0.047 0.000 2.809 249 T HA -0.058 4.292 4.350 -0.000 0.000 0.260 249 T C 1.841 176.556 174.700 0.026 0.000 1.039 249 T CA 1.323 63.444 62.100 0.035 0.000 1.141 249 T CB -0.294 68.592 68.868 0.029 0.000 0.869 249 T HN 0.111 nan 8.240 nan 0.000 0.437 250 V N 1.358 121.296 119.914 0.040 0.000 2.568 250 V HA -0.134 3.985 4.120 -0.000 0.000 0.253 250 V C 2.514 178.660 176.094 0.087 0.000 1.072 250 V CA 1.610 63.953 62.300 0.071 0.000 1.084 250 V CB -0.511 31.381 31.823 0.115 0.000 0.676 250 V HN 0.313 nan 8.190 nan 0.000 0.469 251 R N -0.990 119.558 120.500 0.080 0.000 2.161 251 R HA 0.204 4.544 4.340 -0.000 0.000 0.213 251 R C 1.012 177.337 176.300 0.042 0.000 1.055 251 R CA 0.693 56.835 56.100 0.071 0.000 0.996 251 R CB 0.096 30.439 30.300 0.071 0.000 0.901 251 R HN 0.531 nan 8.270 nan 0.000 0.456 255 P HA -0.029 nan 4.420 nan 0.000 0.250 255 P C -0.593 176.679 177.300 -0.047 0.000 1.198 255 P CA 0.198 63.278 63.100 -0.034 0.000 1.118 255 P CB -0.034 31.661 31.700 -0.007 0.000 1.208 256 c N 3.950 122.531 118.600 -0.032 0.000 2.301 256 c HA 0.282 4.852 4.570 -0.000 0.000 0.323 256 c C 1.222 175.299 174.090 -0.022 0.000 1.265 256 c CA -0.266 56.044 56.329 -0.031 0.000 1.503 256 c CB 0.254 42.758 42.510 -0.010 0.000 2.195 256 c HN 0.526 nan 8.230 nan 0.000 0.477 257 D N 1.719 122.099 120.400 -0.033 0.000 2.597 257 D HA 0.210 4.850 4.640 -0.000 0.000 0.261 257 D C -0.072 176.223 176.300 -0.008 0.000 1.023 257 D CA 1.043 55.029 54.000 -0.024 0.000 0.927 257 D CB 0.899 41.677 40.800 -0.037 0.000 1.168 257 D HN 0.400 nan 8.370 nan 0.000 0.491 258 V N 1.670 121.576 119.914 -0.013 0.000 2.789 258 V HA 0.421 4.541 4.120 -0.000 0.000 0.311 258 V C -1.012 175.103 176.094 0.034 0.000 1.073 258 V CA -0.994 61.335 62.300 0.048 0.000 0.921 258 V CB 2.827 34.691 31.823 0.068 0.000 1.009 258 V HN -0.036 nan 8.190 nan 0.000 0.426 259 L N 5.261 126.558 121.223 0.124 0.000 2.325 259 L HA 0.752 5.092 4.340 -0.000 0.000 0.281 259 L C -1.163 175.752 176.870 0.075 0.000 1.004 259 L CA 0.035 54.912 54.840 0.062 0.000 0.823 259 L CB 1.202 43.282 42.059 0.036 0.000 1.236 259 L HN 0.599 nan 8.230 nan 0.000 0.415 260 L N 4.223 125.419 121.223 -0.044 0.000 2.342 260 L HA 0.854 5.193 4.340 -0.000 0.000 0.271 260 L C -0.164 176.715 176.870 0.014 0.000 1.008 260 L CA -0.390 54.371 54.840 -0.131 0.000 0.818 260 L CB 2.394 44.384 42.059 -0.116 0.000 1.296 260 L HN 0.789 nan 8.230 nan 0.000 0.427 261 T N -1.580 112.951 114.554 -0.038 0.000 2.916 261 T HA 0.434 4.784 4.350 -0.000 0.000 0.305 261 T C -2.428 172.314 174.700 0.070 0.000 1.119 261 T CA -1.903 60.133 62.100 -0.107 0.000 1.008 261 T CB 2.158 70.876 68.868 -0.251 0.000 1.129 261 T HN 0.171 nan 8.240 nan 0.000 0.480 262 P HA -0.185 nan 4.420 nan 0.000 0.218 262 P C 0.280 177.655 177.300 0.125 0.000 1.165 262 P CA 1.491 64.659 63.100 0.114 0.000 0.922 262 P CB -0.135 31.498 31.700 -0.113 0.000 0.794 263 H N -1.808 117.361 119.070 0.165 0.000 2.552 263 H HA 0.120 4.675 4.556 -0.000 0.000 0.311 263 H C -1.380 173.960 175.328 0.019 0.000 1.071 263 H CA -1.896 54.226 56.048 0.123 0.000 1.307 263 H CB 1.112 30.951 29.762 0.127 0.000 1.416 263 H HN 0.122 nan 8.280 nan 0.000 0.464 264 P HA -0.158 nan 4.420 nan 0.000 0.216 264 P C 1.650 178.952 177.300 0.002 0.000 1.150 264 P CA 1.212 64.200 63.100 -0.187 0.000 0.837 264 P CB 0.076 31.385 31.700 -0.652 0.000 0.786 265 G N 1.042 109.871 108.800 0.049 0.000 2.491 265 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 265 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 265 G C 1.862 176.825 174.900 0.105 0.000 1.180 265 G CA 1.476 46.621 45.100 0.074 0.000 0.774 265 G HN 0.372 nan 8.290 nan 0.000 0.562 266 A N 0.785 123.686 122.820 0.135 0.000 2.032 266 A HA -0.032 4.288 4.320 -0.000 0.000 0.221 266 A C 2.608 180.289 177.584 0.162 0.000 1.165 266 A CA 2.634 54.791 52.037 0.200 0.000 0.645 266 A CB -0.455 18.728 19.000 0.306 0.000 0.807 266 A HN 0.716 nan 8.150 nan 0.000 0.453 267 S N -1.801 113.932 115.700 0.054 0.000 2.517 267 S HA 0.136 4.606 4.470 -0.000 0.000 0.214 267 S C 0.585 175.307 174.600 0.204 0.000 0.991 267 S CA 0.311 58.545 58.200 0.057 0.000 0.906 267 S CB -0.283 62.939 63.200 0.038 0.000 0.789 267 S HN 0.668 nan 8.310 nan 0.000 0.513 268 N N 0.106 118.912 118.700 0.177 0.000 2.917 268 N HA -0.124 4.615 4.740 -0.000 0.000 0.252 268 N C -1.983 173.539 175.510 0.020 0.000 1.097 268 N CA 0.116 53.213 53.050 0.078 0.000 0.669 268 N CB -1.123 37.373 38.487 0.015 0.000 0.957 268 N HN 0.524 nan 8.380 nan 0.000 0.566 269 W N 1.016 122.237 121.300 -0.132 0.000 2.683 269 W HA 0.332 4.992 4.660 -0.000 0.000 0.329 269 W C -0.118 176.267 176.519 -0.223 0.000 1.037 269 W CA -0.374 56.864 57.345 -0.178 0.000 1.232 269 W CB 1.120 30.407 29.460 -0.288 0.000 1.390 269 W HN 0.075 nan 8.180 nan 0.000 0.465 270 D N 2.583 123.023 120.400 0.066 0.000 2.479 270 D HA 0.084 4.723 4.640 -0.000 0.000 0.218 270 D C 0.726 177.166 176.300 0.232 0.000 1.131 270 D CA -0.137 53.910 54.000 0.077 0.000 0.916 270 D CB 0.343 41.164 40.800 0.035 0.000 1.022 270 D HN 0.237 nan 8.370 nan 0.000 0.515 271 Y N 2.060 122.468 120.300 0.179 0.000 2.145 271 Y HA -0.070 4.479 4.550 -0.000 0.000 0.286 271 Y C 2.196 178.163 175.900 0.112 0.000 1.145 271 Y CA 1.077 59.277 58.100 0.167 0.000 1.148 271 Y CB -0.695 37.842 38.460 0.128 0.000 0.981 271 Y HN 0.515 nan 8.280 nan 0.000 0.507 272 A N -0.575 122.395 122.820 0.251 0.000 2.346 272 A HA 0.510 4.830 4.320 -0.000 0.000 0.242 272 A C 1.140 178.791 177.584 0.110 0.000 1.323 272 A CA 0.593 52.720 52.037 0.150 0.000 0.940 272 A CB -1.128 17.941 19.000 0.114 0.000 0.943 272 A HN 0.218 nan 8.150 nan 0.000 0.501 273 A N -0.547 122.344 122.820 0.119 0.000 2.956 273 A HA 0.566 4.886 4.320 -0.000 0.000 0.294 273 A C 1.186 178.805 177.584 0.059 0.000 0.993 273 A CA 0.450 52.529 52.037 0.072 0.000 1.032 273 A CB -0.928 18.102 19.000 0.051 0.000 1.129 273 A HN 1.932 nan 8.150 nan 0.000 0.505 274 G N 0.670 109.509 108.800 0.064 0.000 2.594 274 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.297 274 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.297 274 G C 1.261 176.181 174.900 0.033 0.000 1.273 274 G CA 0.523 45.648 45.100 0.042 0.000 0.974 274 G HN 1.777 nan 8.290 nan 0.000 0.552 275 A N -0.670 122.151 122.820 0.003 0.000 2.238 275 A HA 0.413 4.733 4.320 -0.000 0.000 0.208 275 A C 2.077 179.635 177.584 -0.043 0.000 1.177 275 A CA 1.564 53.589 52.037 -0.020 0.000 0.804 275 A CB -0.029 18.951 19.000 -0.032 0.000 0.823 275 A HN 0.516 nan 8.150 nan 0.000 0.482 276 R N -0.776 119.701 120.500 -0.038 0.000 2.466 276 R HA 0.355 4.695 4.340 -0.000 0.000 0.279 276 R C 1.673 177.915 176.300 -0.096 0.000 0.976 276 R CA 0.560 56.616 56.100 -0.072 0.000 1.081 276 R CB 0.036 30.305 30.300 -0.051 0.000 1.215 276 R HN 0.419 nan 8.270 nan 0.000 0.546 277 A N 0.036 122.818 122.820 -0.064 0.000 1.929 277 A HA 0.105 4.424 4.320 -0.000 0.000 0.216 277 A C 1.284 178.641 177.584 -0.379 0.000 1.176 277 A CA 1.300 53.319 52.037 -0.030 0.000 0.628 277 A CB -0.223 18.918 19.000 0.235 0.000 0.816 277 A HN 0.381 nan 8.150 nan 0.000 0.444 286 K N 0.985 121.236 120.400 -0.250 0.000 2.397 286 K HA 0.543 4.863 4.320 -0.000 0.000 0.202 286 K C 0.493 176.971 176.600 -0.204 0.000 1.022 286 K CA 0.509 56.691 56.287 -0.176 0.000 1.141 286 K CB 0.309 32.740 32.500 -0.115 0.000 0.857 286 K HN 0.563 nan 8.250 nan 0.000 0.514 287 A N 1.429 124.021 122.820 -0.380 0.000 2.477 287 A HA 0.259 4.579 4.320 -0.000 0.000 0.246 287 A C 0.078 177.593 177.584 -0.115 0.000 1.078 287 A CA -0.233 51.587 52.037 -0.361 0.000 0.770 287 A CB 0.084 18.502 19.000 -0.969 0.000 1.011 287 A HN 0.301 nan 8.150 nan 0.000 0.494 288 L N 1.474 122.702 121.223 0.009 0.000 2.488 288 L HA 0.519 4.859 4.340 -0.000 0.000 0.249 288 L C 1.315 178.222 176.870 0.062 0.000 1.151 288 L CA -0.665 54.199 54.840 0.039 0.000 0.806 288 L CB 0.264 42.373 42.059 0.083 0.000 1.261 288 L HN 0.817 nan 8.230 nan 0.000 0.484 289 T N -4.161 110.431 114.554 0.063 0.000 2.824 289 T HA 0.166 4.515 4.350 -0.000 0.000 0.277 289 T C 1.049 175.815 174.700 0.110 0.000 0.975 289 T CA -0.793 61.347 62.100 0.067 0.000 0.966 289 T CB 1.027 69.923 68.868 0.047 0.000 1.054 289 T HN 0.587 nan 8.240 nan 0.000 0.533 290 c N 0.490 119.148 118.600 0.098 0.000 2.442 290 c HA -0.016 4.554 4.570 -0.000 0.000 0.279 290 c C 2.874 177.064 174.090 0.167 0.000 1.237 290 c CA 1.241 57.657 56.329 0.146 0.000 1.722 290 c CB -1.207 41.355 42.510 0.087 0.000 2.056 290 c HN 1.176 nan 8.230 nan 0.000 0.469 291 K N 1.134 121.593 120.400 0.098 0.000 2.077 291 K HA -0.243 4.077 4.320 -0.000 0.000 0.213 291 K C 1.975 178.617 176.600 0.070 0.000 1.051 291 K CA 2.215 58.544 56.287 0.070 0.000 0.929 291 K CB -0.408 32.118 32.500 0.043 0.000 0.715 291 K HN 0.427 nan 8.250 nan 0.000 0.451 292 A N -0.119 122.752 122.820 0.085 0.000 1.902 292 A HA -0.181 4.138 4.320 -0.000 0.000 0.217 292 A C 2.123 179.774 177.584 0.111 0.000 1.181 292 A CA 1.563 53.646 52.037 0.077 0.000 0.623 292 A CB -0.933 18.112 19.000 0.075 0.000 0.818 292 A HN 0.640 nan 8.150 nan 0.000 0.443 293 Y N 0.667 120.986 120.300 0.032 0.000 2.163 293 Y HA -0.030 4.519 4.550 -0.000 0.000 0.288 293 Y C 2.566 178.497 175.900 0.053 0.000 1.136 293 Y CA 1.168 59.297 58.100 0.047 0.000 1.147 293 Y CB -0.701 37.798 38.460 0.065 0.000 0.987 293 Y HN 0.275 nan 8.280 nan 0.000 0.509 294 A N -0.137 122.622 122.820 -0.101 0.000 1.969 294 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 294 A C 1.870 179.320 177.584 -0.223 0.000 1.169 294 A CA 1.737 53.687 52.037 -0.145 0.000 0.635 294 A CB -0.807 18.227 19.000 0.058 0.000 0.810 294 A HN 0.509 nan 8.150 nan 0.000 0.445 295 D N 0.189 120.512 120.400 -0.128 0.000 2.084 295 D HA -0.047 4.593 4.640 -0.000 0.000 0.194 295 D C 2.144 178.344 176.300 -0.168 0.000 0.990 295 D CA 1.715 55.631 54.000 -0.141 0.000 0.826 295 D CB -0.307 40.457 40.800 -0.060 0.000 0.971 295 D HN 0.387 nan 8.370 nan 0.000 0.453 296 A N 0.071 122.825 122.820 -0.111 0.000 2.172 296 A HA 0.136 4.456 4.320 -0.000 0.000 0.216 296 A C 2.090 179.592 177.584 -0.137 0.000 1.154 296 A CA 1.647 53.632 52.037 -0.087 0.000 0.701 296 A CB -0.356 18.636 19.000 -0.013 0.000 0.789 296 A HN 0.228 nan 8.150 nan 0.000 0.465 297 A N -0.269 122.404 122.820 -0.245 0.000 1.903 297 A HA -0.005 4.315 4.320 -0.000 0.000 0.213 297 A C 1.961 179.265 177.584 -0.468 0.000 1.185 297 A CA 1.406 53.294 52.037 -0.249 0.000 0.628 297 A CB -0.353 18.530 19.000 -0.195 0.000 0.830 297 A HN 0.581 nan 8.150 nan 0.000 0.446 298 E N -0.053 119.593 120.200 -0.924 0.000 2.072 298 E HA -0.262 4.088 4.350 -0.000 0.000 0.190 298 E C 2.159 178.580 176.600 -0.299 0.000 0.982 298 E CA 1.266 57.074 56.400 -0.987 0.000 0.803 298 E CB -0.221 28.921 29.700 -0.931 0.000 0.755 298 E HN 0.732 nan 8.360 nan 0.000 0.453 299 Q N 1.191 120.855 119.800 -0.226 0.000 2.062 299 Q HA -0.301 4.039 4.340 -0.000 0.000 0.209 299 Q C 2.200 178.161 176.000 -0.065 0.000 0.996 299 Q CA 2.368 58.103 55.803 -0.115 0.000 0.859 299 Q CB -0.249 28.433 28.738 -0.094 0.000 0.920 299 Q HN 0.099 nan 8.270 nan 0.000 0.415 300 K N -0.931 119.442 120.400 -0.045 0.000 2.148 300 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 300 K C 1.898 178.519 176.600 0.036 0.000 1.050 300 K CA 1.104 57.386 56.287 -0.007 0.000 0.942 300 K CB -0.190 32.313 32.500 0.005 0.000 0.724 300 K HN 0.318 nan 8.250 nan 0.000 0.446 301 F N 2.301 122.193 119.950 -0.097 0.000 2.098 301 F HA -0.146 4.381 4.527 -0.000 0.000 0.294 301 F C 1.821 177.573 175.800 -0.081 0.000 1.107 301 F CA 1.479 59.433 58.000 -0.076 0.000 1.234 301 F CB -0.301 38.718 39.000 0.032 0.000 1.002 301 F HN 0.039 nan 8.300 nan 0.000 0.472 302 D N -0.103 120.256 120.400 -0.069 0.000 2.221 302 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 302 D C 2.278 178.481 176.300 -0.163 0.000 0.982 302 D CA 1.350 55.256 54.000 -0.157 0.000 0.857 302 D CB -0.531 40.232 40.800 -0.061 0.000 0.934 302 D HN 0.469 nan 8.370 nan 0.000 0.475 303 G N -0.286 108.441 108.800 -0.121 0.000 2.683 303 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.213 303 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.213 303 G C 1.508 176.335 174.900 -0.122 0.000 1.142 303 G CA -0.049 44.990 45.100 -0.102 0.000 0.793 303 G HN 0.231 nan 8.290 nan 0.000 0.534 304 Q N -0.846 118.856 119.800 -0.164 0.000 2.250 304 Q HA 0.192 4.532 4.340 -0.000 0.000 0.200 304 Q C 2.295 178.148 176.000 -0.246 0.000 0.941 304 Q CA 0.154 55.853 55.803 -0.173 0.000 0.872 304 Q CB 0.020 28.668 28.738 -0.150 0.000 0.965 304 Q HN 0.379 nan 8.270 nan 0.000 0.480 305 L N 0.049 121.045 121.223 -0.379 0.000 2.141 305 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 305 L C 2.018 178.759 176.870 -0.215 0.000 1.094 305 L CA 1.454 56.068 54.840 -0.377 0.000 0.763 305 L CB -0.247 41.498 42.059 -0.524 0.000 0.908 305 L HN 0.124 nan 8.230 nan 0.000 0.437 306 A N -1.059 121.656 122.820 -0.174 0.000 1.898 306 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 306 A C 2.249 179.778 177.584 -0.092 0.000 1.183 306 A CA 1.220 53.188 52.037 -0.115 0.000 0.622 306 A CB -0.397 18.545 19.000 -0.096 0.000 0.824 306 A HN 0.339 nan 8.150 nan 0.000 0.444 307 K N -0.014 120.329 120.400 -0.095 0.000 2.551 307 K HA -0.019 4.300 4.320 -0.000 0.000 0.192 307 K C 1.347 177.903 176.600 -0.073 0.000 1.027 307 K CA 0.980 57.223 56.287 -0.073 0.000 1.059 307 K CB -0.036 32.423 32.500 -0.068 0.000 0.831 307 K HN 0.593 nan 8.250 nan 0.000 0.508 308 E N -0.963 119.183 120.200 -0.090 0.000 2.431 308 E HA 0.005 4.355 4.350 -0.000 0.000 0.200 308 E C 0.800 177.362 176.600 -0.064 0.000 0.995 308 E CA 0.447 56.797 56.400 -0.082 0.000 0.915 308 E CB 0.472 30.106 29.700 -0.111 0.000 0.930 308 E HN 0.170 nan 8.360 nan 0.000 0.496 309 T N 0.246 114.762 114.554 -0.062 0.000 2.995 309 T HA 0.001 4.351 4.350 -0.000 0.000 0.269 309 T C 1.652 176.330 174.700 -0.037 0.000 1.091 309 T CA 0.796 62.867 62.100 -0.048 0.000 1.128 309 T CB 0.023 68.863 68.868 -0.047 0.000 0.891 309 T HN 0.269 nan 8.240 nan 0.000 0.492 310 A N 1.086 123.883 122.820 -0.038 0.000 1.840 310 A HA 0.509 4.829 4.320 -0.000 0.000 0.214 310 A C 1.397 178.965 177.584 -0.026 0.000 1.198 310 A CA 1.197 53.215 52.037 -0.030 0.000 0.608 310 A CB -0.590 18.391 19.000 -0.030 0.000 0.839 310 A HN 0.569 nan 8.150 nan 0.000 0.443 311 G N 0.000 108.782 108.800 -0.029 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 45.085 45.100 -0.024 0.000 0.502 311 G HN 0.000 nan 8.290 nan 0.000 0.925