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 2iqi_1_F DATA FIRST_RESID 32 DATA SEQUENCE ATIYAPTVRV TPNPAWPQVS WQLLVAKPSA ARIIDSPRIN VRPTPGELQV DATA SEQUENCE YHGAGWAQPA TDMLEDSVVR AFEDSGKIAA VARIXXXIRS DYKLAIDVRR DATA SEQUENCE FESDYAGQSL PAATIELNAK LLHSSDQRVV ASRTFTVARP SSSTDTAAVA DATA SEQUENCE AAFEQALTQV TTELVGWTLI TGQQDSQT 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.532 177.584 -0.087 0.000 1.274 32 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 32 A CB 0.000 18.989 19.000 -0.017 0.000 0.831 33 T N 3.881 118.355 114.554 -0.133 0.000 2.901 33 T HA 0.451 4.801 4.350 0.000 0.000 0.301 33 T C 0.383 174.852 174.700 -0.384 0.000 1.012 33 T CA 0.302 62.227 62.100 -0.291 0.000 1.135 33 T CB 0.029 68.660 68.868 -0.396 0.000 0.936 33 T HN 0.429 nan 8.240 nan 0.000 0.539 34 I N 3.803 124.146 120.570 -0.379 0.000 2.355 34 I HA 0.291 4.461 4.170 0.000 0.000 0.288 34 I C -0.675 175.253 176.117 -0.316 0.000 0.999 34 I CA -0.903 60.241 61.300 -0.259 0.000 1.163 34 I CB 0.807 38.755 38.000 -0.088 0.000 1.316 34 I HN 0.581 nan 8.210 nan 0.000 0.454 35 Y N 4.073 124.409 120.300 0.059 0.000 2.320 35 Y HA 0.551 5.101 4.550 0.000 0.000 0.334 35 Y C 0.646 176.709 175.900 0.273 0.000 1.055 35 Y CA -0.794 57.394 58.100 0.147 0.000 1.143 35 Y CB 1.685 40.211 38.460 0.110 0.000 1.193 35 Y HN 0.658 nan 8.280 nan 0.000 0.477 36 A N 5.644 128.669 122.820 0.341 0.000 3.030 36 A HA 0.564 4.884 4.320 0.000 0.000 0.335 36 A C -2.611 175.090 177.584 0.195 0.000 1.089 36 A CA -1.583 50.589 52.037 0.224 0.000 0.807 36 A CB -0.408 18.668 19.000 0.127 0.000 1.099 36 A HN 0.516 nan 8.150 nan 0.000 0.474 37 P HA 0.237 nan 4.420 nan 0.000 0.269 37 P C -0.049 177.293 177.300 0.070 0.000 1.217 37 P CA 0.507 63.686 63.100 0.132 0.000 0.783 37 P CB 0.598 32.343 31.700 0.075 0.000 0.898 38 T N 1.386 115.975 114.554 0.059 0.000 2.934 38 T HA 0.326 4.676 4.350 0.000 0.000 0.328 38 T C -0.663 174.052 174.700 0.026 0.000 1.068 38 T CA -0.371 61.752 62.100 0.039 0.000 1.018 38 T CB 0.286 69.179 68.868 0.042 0.000 1.009 38 T HN -0.010 nan 8.240 nan 0.000 0.471 39 V N 5.765 125.687 119.914 0.013 0.000 2.364 39 V HA 0.515 4.635 4.120 0.000 0.000 0.272 39 V C 0.279 176.377 176.094 0.006 0.000 1.036 39 V CA -0.619 61.685 62.300 0.006 0.000 0.880 39 V CB 0.891 32.711 31.823 -0.006 0.000 0.991 39 V HN 0.653 nan 8.190 nan 0.000 0.460 40 R N 3.592 124.096 120.500 0.008 0.000 2.451 40 R HA 0.583 4.923 4.340 0.000 0.000 0.307 40 R C -1.334 174.971 176.300 0.010 0.000 0.965 40 R CA -0.656 55.450 56.100 0.009 0.000 0.865 40 R CB 2.337 32.642 30.300 0.010 0.000 1.174 40 R HN 0.504 nan 8.270 nan 0.000 0.455 41 V N 3.262 123.187 119.914 0.017 0.000 2.385 41 V HA 0.153 4.273 4.120 0.000 0.000 0.269 41 V C 0.265 176.378 176.094 0.031 0.000 1.043 41 V CA -0.340 61.982 62.300 0.036 0.000 0.906 41 V CB 1.459 33.323 31.823 0.068 0.000 0.995 41 V HN 0.741 nan 8.190 nan 0.000 0.467 42 T N 7.676 122.226 114.554 -0.006 0.000 2.737 42 T HA 0.278 4.628 4.350 0.000 0.000 0.296 42 T C -2.108 172.516 174.700 -0.127 0.000 0.922 42 T CA -0.989 61.081 62.100 -0.050 0.000 1.079 42 T CB 0.565 69.389 68.868 -0.073 0.000 0.892 42 T HN 0.524 nan 8.240 nan 0.000 0.514 43 P HA 0.068 nan 4.420 nan 0.000 0.266 43 P C -0.283 176.638 177.300 -0.632 0.000 1.195 43 P CA -0.349 62.584 63.100 -0.278 0.000 0.768 43 P CB 0.481 32.180 31.700 -0.003 0.000 0.838 44 N N 4.000 121.852 118.700 -1.414 0.000 2.414 44 N HA 0.128 4.868 4.740 0.000 0.000 0.256 44 N C -1.467 173.665 175.510 -0.630 0.000 1.029 44 N CA -2.472 49.918 53.050 -1.099 0.000 0.948 44 N CB 0.452 37.985 38.487 -1.590 0.000 1.102 44 N HN 0.114 nan 8.380 nan 0.000 0.496 45 P HA -0.244 nan 4.420 nan 0.000 0.220 45 P C 0.675 177.937 177.300 -0.064 0.000 1.155 45 P CA 1.608 64.629 63.100 -0.132 0.000 0.880 45 P CB 0.043 31.680 31.700 -0.105 0.000 0.790 46 A N -2.485 120.282 122.820 -0.088 0.000 2.225 46 A HA -0.120 4.200 4.320 0.000 0.000 0.215 46 A C 0.681 178.374 177.584 0.181 0.000 1.164 46 A CA 0.425 52.477 52.037 0.026 0.000 0.710 46 A CB -1.084 17.928 19.000 0.019 0.000 0.780 46 A HN 0.153 nan 8.150 nan 0.000 0.473 47 W N 1.053 122.366 121.300 0.023 0.000 2.266 47 W HA 0.352 5.012 4.660 0.000 0.000 0.317 47 W C -2.421 174.109 176.519 0.019 0.000 1.310 47 W CA -2.876 54.487 57.345 0.030 0.000 1.207 47 W CB -0.017 29.462 29.460 0.032 0.000 1.199 47 W HN 0.097 nan 8.180 nan 0.000 0.544 48 P HA -0.019 nan 4.420 nan 0.000 0.271 48 P C -0.517 176.822 177.300 0.066 0.000 1.220 48 P CA -0.094 63.077 63.100 0.117 0.000 0.768 48 P CB 0.796 32.552 31.700 0.093 0.000 0.848 49 Q N 2.107 121.930 119.800 0.037 0.000 2.297 49 Q HA 0.314 4.654 4.340 0.000 0.000 0.267 49 Q C -0.200 175.748 176.000 -0.088 0.000 1.006 49 Q CA -0.342 55.446 55.803 -0.024 0.000 0.896 49 Q CB 0.432 29.164 28.738 -0.010 0.000 1.186 49 Q HN 0.398 nan 8.270 nan 0.000 0.392 50 V N 0.829 120.606 119.914 -0.229 0.000 2.815 50 V HA 0.566 4.686 4.120 0.000 0.000 0.314 50 V C 0.364 176.232 176.094 -0.377 0.000 1.064 50 V CA -0.001 62.057 62.300 -0.403 0.000 0.952 50 V CB 1.816 33.012 31.823 -1.044 0.000 1.020 50 V HN 0.869 nan 8.190 nan 0.000 0.439 51 S N 2.154 117.704 115.700 -0.250 0.000 2.524 51 S HA 0.166 4.636 4.470 0.000 0.000 0.215 51 S C 0.556 175.119 174.600 -0.062 0.000 0.986 51 S CA -0.512 57.616 58.200 -0.121 0.000 0.911 51 S CB -0.152 63.046 63.200 -0.004 0.000 0.805 51 S HN 0.969 nan 8.310 nan 0.000 0.501 52 W N 1.227 122.544 121.300 0.030 0.000 2.030 52 W HA 0.621 5.281 4.660 0.000 0.000 0.371 52 W C -0.406 176.113 176.519 -0.001 0.000 1.456 52 W CA -0.873 56.493 57.345 0.034 0.000 1.570 52 W CB 0.058 29.593 29.460 0.124 0.000 1.249 52 W HN 0.062 nan 8.180 nan 0.000 0.677 53 Q N 1.200 121.248 119.800 0.413 0.000 2.340 53 Q HA 0.466 4.806 4.340 0.000 0.000 0.268 53 Q C -1.542 174.613 176.000 0.258 0.000 1.031 53 Q CA -1.106 54.806 55.803 0.181 0.000 0.804 53 Q CB 2.797 31.578 28.738 0.072 0.000 1.286 53 Q HN 0.368 nan 8.270 nan 0.000 0.448 54 L N 3.728 125.028 121.223 0.128 0.000 2.356 54 L HA 0.453 4.793 4.340 0.000 0.000 0.277 54 L C -1.658 175.212 176.870 -0.001 0.000 0.996 54 L CA -0.797 54.112 54.840 0.116 0.000 0.822 54 L CB 1.429 43.500 42.059 0.020 0.000 1.256 54 L HN 0.538 nan 8.230 nan 0.000 0.413 55 L N 6.557 127.790 121.223 0.018 0.000 2.265 55 L HA 0.507 4.847 4.340 0.000 0.000 0.288 55 L C -0.875 176.008 176.870 0.021 0.000 1.058 55 L CA -0.007 54.836 54.840 0.005 0.000 0.809 55 L CB 1.288 43.348 42.059 0.001 0.000 1.179 55 L HN 0.436 nan 8.230 nan 0.000 0.429 56 V N 6.589 126.519 119.914 0.026 0.000 2.368 56 V HA 0.563 4.684 4.120 0.000 0.000 0.266 56 V C 0.934 177.060 176.094 0.054 0.000 1.045 56 V CA -0.202 62.139 62.300 0.068 0.000 0.899 56 V CB 0.341 32.231 31.823 0.111 0.000 1.006 56 V HN 1.017 nan 8.190 nan 0.000 0.470 57 A N 5.700 128.554 122.820 0.055 0.000 2.366 57 A HA 0.375 4.695 4.320 0.000 0.000 0.249 57 A C 0.484 178.088 177.584 0.033 0.000 1.084 57 A CA -0.438 51.623 52.037 0.039 0.000 0.794 57 A CB 0.205 19.230 19.000 0.041 0.000 1.034 57 A HN 0.784 nan 8.150 nan 0.000 0.491 58 K N 1.594 122.006 120.400 0.020 0.000 2.402 58 K HA 0.204 4.525 4.320 0.000 0.000 0.285 58 K C -2.394 174.213 176.600 0.011 0.000 1.054 58 K CA -0.985 55.309 56.287 0.010 0.000 1.001 58 K CB -0.035 32.467 32.500 0.002 0.000 0.946 58 K HN 0.409 nan 8.250 nan 0.000 0.473 59 P HA -0.061 nan 4.420 nan 0.000 0.266 59 P C -0.520 176.781 177.300 0.002 0.000 1.195 59 P CA -0.060 63.045 63.100 0.008 0.000 0.768 59 P CB 0.704 32.401 31.700 -0.006 0.000 0.838 60 S N 1.496 117.204 115.700 0.012 0.000 2.646 60 S HA 0.869 5.339 4.470 0.000 0.000 0.276 60 S C -0.364 174.242 174.600 0.009 0.000 1.222 60 S CA -0.444 57.762 58.200 0.010 0.000 1.014 60 S CB 1.328 64.539 63.200 0.018 0.000 0.991 60 S HN 0.704 nan 8.310 nan 0.000 0.533 61 A N 0.414 123.238 122.820 0.007 0.000 2.569 61 A HA 0.724 5.044 4.320 0.000 0.000 0.292 61 A C -0.337 177.254 177.584 0.011 0.000 1.032 61 A CA -0.569 51.475 52.037 0.010 0.000 0.669 61 A CB -0.005 18.992 19.000 -0.003 0.000 1.290 61 A HN 1.974 nan 8.150 nan 0.000 0.422 62 A N 0.788 123.620 122.820 0.020 0.000 2.531 62 A HA 0.398 4.718 4.320 0.000 0.000 0.236 62 A C 1.296 178.889 177.584 0.015 0.000 1.062 62 A CA 0.678 52.728 52.037 0.021 0.000 0.760 62 A CB -0.154 18.865 19.000 0.030 0.000 0.995 62 A HN 0.936 nan 8.150 nan 0.000 0.501 63 R N 1.235 121.743 120.500 0.013 0.000 2.140 63 R HA -0.234 4.106 4.340 0.000 0.000 0.250 63 R C 1.883 178.192 176.300 0.014 0.000 1.150 63 R CA 2.212 58.318 56.100 0.010 0.000 0.966 63 R CB -0.455 29.852 30.300 0.012 0.000 0.869 63 R HN 0.881 nan 8.270 nan 0.000 0.445 64 I N 0.346 120.930 120.570 0.023 0.000 2.394 64 I HA -0.239 3.931 4.170 0.000 0.000 0.251 64 I C 1.890 178.032 176.117 0.042 0.000 1.136 64 I CA 1.319 62.638 61.300 0.031 0.000 1.425 64 I CB 0.110 38.131 38.000 0.034 0.000 1.079 64 I HN 0.177 nan 8.210 nan 0.000 0.425 65 I N 0.249 120.843 120.570 0.039 0.000 2.406 65 I HA -0.177 3.993 4.170 0.000 0.000 0.249 65 I C 0.723 176.813 176.117 -0.044 0.000 1.122 65 I CA 0.806 62.121 61.300 0.026 0.000 1.431 65 I CB -0.210 37.816 38.000 0.043 0.000 1.087 65 I HN 0.166 nan 8.210 nan 0.000 0.424 66 D N 1.417 121.798 120.400 -0.032 0.000 2.688 66 D HA 0.128 4.768 4.640 0.000 0.000 0.228 66 D C -0.344 175.939 176.300 -0.028 0.000 1.116 66 D CA 0.215 54.185 54.000 -0.050 0.000 1.023 66 D CB 0.101 40.883 40.800 -0.031 0.000 1.100 66 D HN 0.043 nan 8.370 nan 0.000 0.487 67 S N 1.512 117.197 115.700 -0.024 0.000 2.558 67 S HA 0.397 4.867 4.470 0.000 0.000 0.277 67 S C -2.659 171.982 174.600 0.068 0.000 1.143 67 S CA -0.999 57.212 58.200 0.018 0.000 0.865 67 S CB 1.703 64.919 63.200 0.028 0.000 1.102 67 S HN 0.030 nan 8.310 nan 0.000 0.454 68 P HA 0.211 nan 4.420 nan 0.000 0.257 68 P C -0.252 177.118 177.300 0.118 0.000 1.325 68 P CA -0.258 62.946 63.100 0.173 0.000 0.850 68 P CB -0.025 31.747 31.700 0.121 0.000 1.324 69 R N 1.040 121.582 120.500 0.071 0.000 2.389 69 R HA 0.302 4.642 4.340 0.000 0.000 0.295 69 R C 0.543 176.840 176.300 -0.005 0.000 1.075 69 R CA -0.589 55.513 56.100 0.003 0.000 1.005 69 R CB 0.279 30.580 30.300 0.002 0.000 0.987 69 R HN 0.223 nan 8.270 nan 0.000 0.452 70 I N 4.033 124.524 120.570 -0.132 0.000 2.379 70 I HA 0.054 4.225 4.170 0.000 0.000 0.290 70 I C 0.404 176.561 176.117 0.068 0.000 1.063 70 I CA -0.363 60.877 61.300 -0.101 0.000 1.351 70 I CB 0.377 38.203 38.000 -0.291 0.000 1.410 70 I HN 0.205 nan 8.210 nan 0.000 0.505 71 N N 5.942 124.741 118.700 0.166 0.000 2.529 71 N HA 0.371 5.111 4.740 0.000 0.000 0.278 71 N C -0.642 174.923 175.510 0.093 0.000 1.146 71 N CA -0.193 52.922 53.050 0.108 0.000 0.980 71 N CB 2.524 41.112 38.487 0.169 0.000 1.124 71 N HN 0.382 nan 8.380 nan 0.000 0.458 72 V N 1.774 121.645 119.914 -0.073 0.000 2.925 72 V HA 0.488 4.608 4.120 0.000 0.000 0.311 72 V C -0.844 175.245 176.094 -0.008 0.000 1.104 72 V CA -0.992 61.258 62.300 -0.084 0.000 0.954 72 V CB 2.197 33.745 31.823 -0.457 0.000 1.022 72 V HN 0.708 nan 8.190 nan 0.000 0.427 73 R N 6.752 127.305 120.500 0.089 0.000 2.363 73 R HA 0.483 4.823 4.340 0.000 0.000 0.297 73 R C -2.146 174.245 176.300 0.152 0.000 1.208 73 R CA -1.619 54.534 56.100 0.089 0.000 1.121 73 R CB 1.802 32.152 30.300 0.082 0.000 1.124 73 R HN 0.642 nan 8.270 nan 0.000 0.561 74 P HA -0.019 nan 4.420 nan 0.000 0.222 74 P C -0.076 177.158 177.300 -0.110 0.000 1.153 74 P CA 0.905 63.911 63.100 -0.157 0.000 0.798 74 P CB 0.387 31.937 31.700 -0.251 0.000 0.796 75 T N -5.958 108.573 114.554 -0.039 0.000 2.909 75 T HA 0.451 4.802 4.350 0.000 0.000 0.299 75 T C -2.483 172.223 174.700 0.010 0.000 1.073 75 T CA -2.226 59.864 62.100 -0.016 0.000 0.999 75 T CB 1.836 70.686 68.868 -0.030 0.000 1.098 75 T HN -0.343 nan 8.240 nan 0.000 0.477 76 P HA -0.033 nan 4.420 nan 0.000 0.218 76 P C 1.392 178.703 177.300 0.019 0.000 1.154 76 P CA 1.479 64.593 63.100 0.023 0.000 0.872 76 P CB -0.178 31.533 31.700 0.018 0.000 0.790 77 G N -1.409 107.397 108.800 0.011 0.000 3.434 77 G HA2 0.065 4.025 3.960 0.000 0.000 0.258 77 G HA3 0.065 4.025 3.960 0.000 0.000 0.258 77 G C -0.102 174.803 174.900 0.008 0.000 1.128 77 G CA -0.055 45.051 45.100 0.010 0.000 0.792 77 G HN 0.314 nan 8.290 nan 0.000 0.539 78 E N 0.172 120.377 120.200 0.007 0.000 2.314 78 E HA 0.568 4.918 4.350 0.000 0.000 0.272 78 E C -1.573 175.029 176.600 0.003 0.000 0.884 78 E CA -0.791 55.610 56.400 0.002 0.000 0.753 78 E CB 1.771 31.467 29.700 -0.008 0.000 1.213 78 E HN -0.039 nan 8.360 nan 0.000 0.432 79 L N 3.265 124.489 121.223 0.001 0.000 2.346 79 L HA 0.499 4.839 4.340 0.000 0.000 0.276 79 L C -0.205 176.651 176.870 -0.024 0.000 1.006 79 L CA -0.497 54.341 54.840 -0.003 0.000 0.817 79 L CB 1.906 43.973 42.059 0.013 0.000 1.272 79 L HN 0.696 nan 8.230 nan 0.000 0.421 80 Q N 1.419 121.184 119.800 -0.058 0.000 2.892 80 Q HA 0.700 5.040 4.340 0.000 0.000 0.307 80 Q C -1.321 174.581 176.000 -0.163 0.000 1.039 80 Q CA -0.832 54.911 55.803 -0.099 0.000 0.792 80 Q CB 3.113 31.783 28.738 -0.114 0.000 1.504 80 Q HN 0.462 nan 8.270 nan 0.000 0.487 81 V N -2.326 117.438 119.914 -0.250 0.000 2.864 81 V HA 0.541 4.661 4.120 0.000 0.000 0.314 81 V C -1.303 174.543 176.094 -0.412 0.000 1.073 81 V CA -0.878 61.243 62.300 -0.298 0.000 0.956 81 V CB 1.032 32.711 31.823 -0.240 0.000 1.023 81 V HN 0.623 nan 8.190 nan 0.000 0.435 82 Y N 1.754 121.947 120.300 -0.177 0.000 2.442 82 Y HA 0.393 4.943 4.550 0.000 0.000 0.330 82 Y C 0.845 176.614 175.900 -0.219 0.000 1.129 82 Y CA 0.556 58.571 58.100 -0.141 0.000 1.365 82 Y CB -0.046 38.367 38.460 -0.079 0.000 1.233 82 Y HN 0.756 nan 8.280 nan 0.000 0.529 83 H N 0.203 119.365 119.070 0.153 0.000 2.505 83 H HA 0.403 4.959 4.556 0.000 0.000 0.351 83 H C 1.037 176.415 175.328 0.083 0.000 1.151 83 H CA 0.454 56.553 56.048 0.086 0.000 1.339 83 H CB 1.036 30.830 29.762 0.053 0.000 1.483 83 H HN 0.867 nan 8.280 nan 0.000 0.558 84 G N 0.353 109.259 108.800 0.178 0.000 2.168 84 G HA2 -0.107 3.853 3.960 0.000 0.000 0.257 84 G HA3 -0.107 3.853 3.960 0.000 0.000 0.257 84 G C -0.059 174.871 174.900 0.051 0.000 0.997 84 G CA 0.356 45.512 45.100 0.093 0.000 0.708 84 G HN 0.892 nan 8.290 nan 0.000 0.520 85 A N -1.546 121.303 122.820 0.048 0.000 2.547 85 A HA 1.043 5.363 4.320 0.000 0.000 0.297 85 A C 0.119 177.682 177.584 -0.036 0.000 1.056 85 A CA 0.282 52.329 52.037 0.017 0.000 0.688 85 A CB 1.510 20.568 19.000 0.096 0.000 1.282 85 A HN 2.023 nan 8.150 nan 0.000 0.400 86 G N -0.556 108.196 108.800 -0.080 0.000 2.660 86 G HA2 0.552 4.512 3.960 0.000 0.000 0.290 86 G HA3 0.552 4.512 3.960 0.000 0.000 0.290 86 G C -1.290 173.555 174.900 -0.092 0.000 1.432 86 G CA -0.707 44.310 45.100 -0.138 0.000 0.807 86 G HN 0.735 nan 8.290 nan 0.000 0.485 87 W N -0.090 121.248 121.300 0.063 0.000 2.126 87 W HA 0.433 5.093 4.660 0.000 0.000 0.346 87 W C 1.487 178.015 176.519 0.014 0.000 1.279 87 W CA -0.080 57.291 57.345 0.043 0.000 1.259 87 W CB 1.367 30.813 29.460 -0.025 0.000 1.133 87 W HN 0.695 nan 8.180 nan 0.000 0.592 88 A N 1.385 124.401 122.820 0.327 0.000 2.019 88 A HA -0.116 4.204 4.320 0.000 0.000 0.219 88 A C 0.452 178.102 177.584 0.110 0.000 1.164 88 A CA 1.306 53.438 52.037 0.159 0.000 0.644 88 A CB -0.420 18.655 19.000 0.126 0.000 0.805 88 A HN 0.674 nan 8.150 nan 0.000 0.449 89 Q N -2.196 117.672 119.800 0.113 0.000 2.511 89 Q HA 0.553 4.893 4.340 0.000 0.000 0.289 89 Q C -3.211 172.795 176.000 0.009 0.000 1.021 89 Q CA -2.636 53.189 55.803 0.037 0.000 0.785 89 Q CB 0.955 29.684 28.738 -0.014 0.000 1.472 89 Q HN -0.071 nan 8.270 nan 0.000 0.411 90 P HA -0.001 nan 4.420 nan 0.000 0.269 90 P C -0.071 177.086 177.300 -0.238 0.000 1.209 90 P CA 0.319 63.377 63.100 -0.070 0.000 0.776 90 P CB 0.587 32.249 31.700 -0.063 0.000 0.876 91 A N 2.672 125.255 122.820 -0.396 0.000 1.908 91 A HA -0.193 4.127 4.320 0.000 0.000 0.218 91 A C 1.995 179.183 177.584 -0.660 0.000 1.181 91 A CA 2.551 54.064 52.037 -0.874 0.000 0.627 91 A CB -2.113 16.014 19.000 -1.454 0.000 0.818 91 A HN 0.643 nan 8.150 nan 0.000 0.445 92 T N -1.074 113.243 114.554 -0.395 0.000 2.653 92 T HA -0.236 4.114 4.350 0.000 0.000 0.268 92 T C 1.340 175.932 174.700 -0.180 0.000 1.035 92 T CA 1.743 63.706 62.100 -0.228 0.000 1.154 92 T CB -0.667 68.124 68.868 -0.128 0.000 0.862 92 T HN 0.438 nan 8.240 nan 0.000 0.441 93 D N 1.143 121.441 120.400 -0.169 0.000 2.144 93 D HA 0.063 4.703 4.640 0.000 0.000 0.200 93 D C 2.167 178.387 176.300 -0.134 0.000 0.978 93 D CA 0.878 54.808 54.000 -0.117 0.000 0.833 93 D CB -0.420 40.330 40.800 -0.084 0.000 0.961 93 D HN 0.439 nan 8.370 nan 0.000 0.470 94 M N -0.133 119.338 119.600 -0.216 0.000 2.117 94 M HA -0.143 4.337 4.480 0.000 0.000 0.262 94 M C 2.000 178.220 176.300 -0.134 0.000 1.065 94 M CA 0.826 56.005 55.300 -0.202 0.000 1.114 94 M CB -0.115 32.282 32.600 -0.338 0.000 1.361 94 M HN 0.032 nan 8.290 nan 0.000 0.408 95 L N 0.646 121.786 121.223 -0.138 0.000 2.027 95 L HA -0.146 4.194 4.340 0.000 0.000 0.206 95 L C 2.303 179.149 176.870 -0.040 0.000 1.074 95 L CA 1.920 56.726 54.840 -0.057 0.000 0.745 95 L CB -0.892 41.145 42.059 -0.036 0.000 0.898 95 L HN 0.334 nan 8.230 nan 0.000 0.433 96 E N -0.797 119.377 120.200 -0.043 0.000 2.058 96 E HA -0.271 4.079 4.350 0.000 0.000 0.194 96 E C 1.624 178.224 176.600 -0.000 0.000 0.997 96 E CA 1.737 58.131 56.400 -0.010 0.000 0.801 96 E CB 0.048 29.740 29.700 -0.013 0.000 0.746 96 E HN 0.509 nan 8.360 nan 0.000 0.450 97 D N -0.322 120.065 120.400 -0.021 0.000 2.097 97 D HA -0.073 4.567 4.640 0.000 0.000 0.197 97 D C 2.126 178.421 176.300 -0.008 0.000 0.984 97 D CA 0.859 54.853 54.000 -0.009 0.000 0.826 97 D CB -0.431 40.357 40.800 -0.021 0.000 0.973 97 D HN 0.009 nan 8.370 nan 0.000 0.460 98 S N -0.265 115.419 115.700 -0.026 0.000 2.365 98 S HA -0.151 4.319 4.470 0.000 0.000 0.225 98 S C 2.212 176.785 174.600 -0.046 0.000 1.039 98 S CA 0.869 59.049 58.200 -0.033 0.000 1.033 98 S CB -0.289 62.888 63.200 -0.039 0.000 0.887 98 S HN 0.057 nan 8.310 nan 0.000 0.447 99 V N 1.104 120.994 119.914 -0.040 0.000 2.233 99 V HA -0.165 3.955 4.120 0.000 0.000 0.247 99 V C 2.323 178.437 176.094 0.032 0.000 1.050 99 V CA 1.805 64.069 62.300 -0.061 0.000 1.010 99 V CB -0.800 31.025 31.823 0.003 0.000 0.637 99 V HN 0.350 nan 8.190 nan 0.000 0.444 100 V N 0.212 120.200 119.914 0.124 0.000 2.287 100 V HA -0.280 3.840 4.120 0.000 0.000 0.248 100 V C 2.557 178.736 176.094 0.141 0.000 1.053 100 V CA 2.276 64.692 62.300 0.194 0.000 1.027 100 V CB -0.866 31.024 31.823 0.112 0.000 0.646 100 V HN 0.514 nan 8.190 nan 0.000 0.447 101 R N 0.236 120.774 120.500 0.064 0.000 2.148 101 R HA -0.014 4.326 4.340 0.000 0.000 0.227 101 R C 2.329 178.652 176.300 0.037 0.000 1.103 101 R CA 1.237 57.366 56.100 0.048 0.000 0.983 101 R CB -0.491 29.823 30.300 0.025 0.000 0.874 101 R HN 0.538 nan 8.270 nan 0.000 0.451 102 A N 0.859 123.670 122.820 -0.014 0.000 1.929 102 A HA -0.080 4.240 4.320 0.000 0.000 0.216 102 A C 1.741 179.290 177.584 -0.057 0.000 1.176 102 A CA 0.832 52.830 52.037 -0.065 0.000 0.628 102 A CB -0.410 18.497 19.000 -0.155 0.000 0.816 102 A HN 0.130 nan 8.150 nan 0.000 0.444 103 F N 0.411 120.359 119.950 -0.004 0.000 2.134 103 F HA -0.132 4.395 4.527 0.000 0.000 0.299 103 F C 2.387 178.183 175.800 -0.007 0.000 1.097 103 F CA 1.790 59.776 58.000 -0.024 0.000 1.264 103 F CB -0.626 38.351 39.000 -0.039 0.000 1.001 103 F HN 0.302 nan 8.300 nan 0.000 0.479 104 E N -0.347 119.966 120.200 0.189 0.000 2.110 104 E HA -0.194 4.156 4.350 0.000 0.000 0.193 104 E C 1.120 177.768 176.600 0.081 0.000 0.988 104 E CA 1.450 57.914 56.400 0.107 0.000 0.804 104 E CB -0.111 29.634 29.700 0.075 0.000 0.745 104 E HN 0.317 nan 8.360 nan 0.000 0.458 105 D N -0.889 119.557 120.400 0.077 0.000 2.340 105 D HA -0.004 4.636 4.640 0.000 0.000 0.217 105 D C 1.525 177.873 176.300 0.081 0.000 1.081 105 D CA 0.294 54.331 54.000 0.062 0.000 0.842 105 D CB 0.377 41.205 40.800 0.045 0.000 0.934 105 D HN 0.088 nan 8.370 nan 0.000 0.511 106 S N -0.413 115.358 115.700 0.118 0.000 2.436 106 S HA 0.093 4.563 4.470 0.000 0.000 0.228 106 S C 1.928 176.608 174.600 0.134 0.000 1.014 106 S CA 0.818 59.122 58.200 0.173 0.000 0.950 106 S CB -0.091 63.262 63.200 0.255 0.000 0.784 106 S HN 0.246 nan 8.310 nan 0.000 0.504 107 G N 1.342 110.197 108.800 0.092 0.000 2.148 107 G HA2 -0.227 3.733 3.960 0.000 0.000 0.254 107 G HA3 -0.227 3.733 3.960 0.000 0.000 0.254 107 G C 0.735 175.667 174.900 0.053 0.000 0.981 107 G CA 0.518 45.652 45.100 0.057 0.000 0.670 107 G HN 0.484 nan 8.290 nan 0.000 0.528 108 K N -0.752 119.693 120.400 0.074 0.000 2.355 108 K HA 0.449 4.769 4.320 0.000 0.000 0.198 108 K C 0.581 177.140 176.600 -0.069 0.000 1.039 108 K CA 0.178 56.491 56.287 0.045 0.000 1.075 108 K CB 1.203 33.786 32.500 0.138 0.000 0.870 108 K HN 0.669 nan 8.250 nan 0.000 0.540 109 I N -0.622 119.902 120.570 -0.076 0.000 2.611 109 I HA 0.200 4.370 4.170 0.000 0.000 0.287 109 I C 0.067 176.111 176.117 -0.121 0.000 1.184 109 I CA -0.218 60.966 61.300 -0.193 0.000 1.054 109 I CB 1.776 39.593 38.000 -0.304 0.000 1.257 109 I HN -0.065 nan 8.210 nan 0.000 0.435 110 A N 5.525 128.271 122.820 -0.124 0.000 2.119 110 A HA 0.601 4.921 4.320 0.000 0.000 0.216 110 A C 0.975 178.518 177.584 -0.068 0.000 1.152 110 A CA 0.982 52.975 52.037 -0.073 0.000 0.708 110 A CB -0.089 18.876 19.000 -0.060 0.000 0.805 110 A HN 0.931 nan 8.150 nan 0.000 0.460 111 A N 0.252 123.012 122.820 -0.100 0.000 2.545 111 A HA 0.587 4.907 4.320 0.000 0.000 0.300 111 A C -0.810 176.716 177.584 -0.097 0.000 1.252 111 A CA -0.338 51.654 52.037 -0.074 0.000 0.753 111 A CB 0.718 19.687 19.000 -0.050 0.000 1.144 111 A HN 0.405 nan 8.150 nan 0.000 0.457 112 V N 0.438 120.305 119.914 -0.079 0.000 2.735 112 V HA 0.963 5.083 4.120 0.000 0.000 0.310 112 V C 0.235 176.309 176.094 -0.033 0.000 1.061 112 V CA -0.281 61.962 62.300 -0.094 0.000 0.913 112 V CB 1.448 33.217 31.823 -0.090 0.000 1.005 112 V HN 1.456 nan 8.190 nan 0.000 0.428 113 A N 3.557 126.363 122.820 -0.023 0.000 2.606 113 A HA 0.852 5.172 4.320 0.000 0.000 0.293 113 A C -0.481 177.108 177.584 0.008 0.000 1.082 113 A CA -0.921 51.114 52.037 -0.003 0.000 0.685 113 A CB 1.761 20.756 19.000 -0.007 0.000 1.284 113 A HN 0.800 nan 8.150 nan 0.000 0.408 114 R N 0.042 120.550 120.500 0.013 0.000 2.562 114 R HA 0.630 4.970 4.340 0.000 0.000 0.217 114 R C -0.017 176.287 176.300 0.007 0.000 1.234 114 R CA -0.585 55.524 56.100 0.015 0.000 1.027 114 R CB 0.116 30.424 30.300 0.015 0.000 1.525 114 R HN 0.669 nan 8.270 nan 0.000 0.527 120 R N 3.529 124.014 120.500 -0.025 0.000 2.234 120 R HA 0.478 4.818 4.340 0.000 0.000 0.324 120 R C -0.074 176.200 176.300 -0.044 0.000 1.054 120 R CA -0.149 55.928 56.100 -0.038 0.000 0.912 120 R CB 1.157 31.434 30.300 -0.038 0.000 1.030 120 R HN 0.708 nan 8.270 nan 0.000 0.455 121 S N 2.579 118.239 115.700 -0.066 0.000 2.480 121 S HA 0.171 4.641 4.470 0.000 0.000 0.286 121 S C 0.200 174.694 174.600 -0.178 0.000 1.180 121 S CA -0.922 57.233 58.200 -0.075 0.000 1.075 121 S CB 1.695 64.859 63.200 -0.059 0.000 0.996 121 S HN 0.593 nan 8.310 nan 0.000 0.487 122 D N 1.373 121.668 120.400 -0.175 0.000 2.120 122 D HA 0.044 4.684 4.640 0.000 0.000 0.202 122 D C -0.255 175.514 176.300 -0.884 0.000 0.972 122 D CA 1.577 55.286 54.000 -0.485 0.000 0.837 122 D CB 0.021 40.660 40.800 -0.268 0.000 0.989 122 D HN 0.623 nan 8.370 nan 0.000 0.469 123 Y N -0.287 119.885 120.300 -0.212 0.000 2.562 123 Y HA 0.363 4.913 4.550 0.000 0.000 0.343 123 Y C 0.261 176.098 175.900 -0.105 0.000 1.025 123 Y CA -1.003 56.957 58.100 -0.233 0.000 1.082 123 Y CB 1.897 40.111 38.460 -0.411 0.000 1.264 123 Y HN -0.404 nan 8.280 nan 0.000 0.478 124 K N 2.543 122.992 120.400 0.081 0.000 2.463 124 K HA 0.523 4.843 4.320 0.000 0.000 0.255 124 K C -2.043 174.616 176.600 0.099 0.000 0.942 124 K CA -0.829 55.494 56.287 0.061 0.000 0.814 124 K CB 1.429 33.944 32.500 0.025 0.000 1.122 124 K HN 0.699 nan 8.250 nan 0.000 0.425 125 L N 3.864 125.152 121.223 0.109 0.000 2.257 125 L HA 0.546 4.886 4.340 0.000 0.000 0.290 125 L C -1.078 175.870 176.870 0.130 0.000 1.044 125 L CA 0.123 55.056 54.840 0.155 0.000 0.810 125 L CB 1.184 43.370 42.059 0.212 0.000 1.193 125 L HN 0.696 nan 8.230 nan 0.000 0.425 126 A N 6.943 129.841 122.820 0.132 0.000 2.273 126 A HA 0.727 5.047 4.320 0.000 0.000 0.315 126 A C -0.631 177.012 177.584 0.098 0.000 1.256 126 A CA -0.456 51.639 52.037 0.098 0.000 0.851 126 A CB 0.241 19.291 19.000 0.083 0.000 1.172 126 A HN 0.731 nan 8.150 nan 0.000 0.508 127 I N 1.898 122.513 120.570 0.075 0.000 2.377 127 I HA 0.296 4.466 4.170 0.000 0.000 0.293 127 I C -0.713 175.434 176.117 0.049 0.000 0.987 127 I CA -0.483 60.855 61.300 0.063 0.000 1.185 127 I CB 2.031 40.060 38.000 0.049 0.000 1.341 127 I HN 0.651 nan 8.210 nan 0.000 0.455 128 D N 5.611 126.041 120.400 0.050 0.000 2.308 128 D HA 0.404 5.044 4.640 0.000 0.000 0.242 128 D C -0.994 175.338 176.300 0.053 0.000 1.059 128 D CA -0.278 53.748 54.000 0.044 0.000 0.830 128 D CB 1.741 42.565 40.800 0.040 0.000 1.161 128 D HN 0.105 nan 8.370 nan 0.000 0.494 129 V N 5.912 125.858 119.914 0.054 0.000 2.364 129 V HA 0.355 4.475 4.120 0.000 0.000 0.272 129 V C 1.471 177.618 176.094 0.088 0.000 1.036 129 V CA -0.382 61.969 62.300 0.085 0.000 0.880 129 V CB 1.245 33.120 31.823 0.086 0.000 0.991 129 V HN 0.577 nan 8.190 nan 0.000 0.460 130 R N 2.897 123.454 120.500 0.097 0.000 2.105 130 R HA 0.311 4.651 4.340 0.000 0.000 0.214 130 R C 0.445 176.806 176.300 0.102 0.000 1.091 130 R CA 0.537 56.685 56.100 0.080 0.000 1.007 130 R CB 0.360 30.697 30.300 0.061 0.000 0.912 130 R HN 0.557 nan 8.270 nan 0.000 0.450 131 R N -0.465 120.116 120.500 0.135 0.000 2.771 131 R HA 0.346 4.686 4.340 0.000 0.000 0.274 131 R C -1.664 174.804 176.300 0.280 0.000 0.987 131 R CA -0.679 55.523 56.100 0.169 0.000 0.908 131 R CB 2.223 32.590 30.300 0.111 0.000 1.213 131 R HN -0.062 nan 8.270 nan 0.000 0.468 132 F N 2.482 122.527 119.950 0.158 0.000 3.483 132 F HA 0.177 4.704 4.527 0.000 0.000 0.402 132 F C -1.392 174.637 175.800 0.381 0.000 1.202 132 F CA -0.175 57.978 58.000 0.254 0.000 1.337 132 F CB 0.802 39.885 39.000 0.138 0.000 2.157 132 F HN 0.574 nan 8.300 nan 0.000 0.723 133 E N 1.168 121.694 120.200 0.543 0.000 2.380 133 E HA 0.344 4.694 4.350 0.000 0.000 0.281 133 E C -1.590 175.230 176.600 0.367 0.000 0.999 133 E CA -1.115 55.594 56.400 0.515 0.000 0.800 133 E CB 1.673 31.533 29.700 0.266 0.000 1.228 133 E HN 0.165 nan 8.360 nan 0.000 0.436 134 S N 1.614 117.541 115.700 0.379 0.000 2.430 134 S HA 0.100 4.570 4.470 0.000 0.000 0.282 134 S C -0.700 173.924 174.600 0.040 0.000 1.186 134 S CA -0.381 57.894 58.200 0.124 0.000 1.060 134 S CB 0.100 63.502 63.200 0.336 0.000 0.966 134 S HN 0.486 nan 8.310 nan 0.000 0.501 135 D N 3.959 124.324 120.400 -0.058 0.000 2.280 135 D HA 0.251 4.891 4.640 0.000 0.000 0.236 135 D C 0.293 176.563 176.300 -0.050 0.000 1.082 135 D CA -0.428 53.568 54.000 -0.007 0.000 0.834 135 D CB 0.591 41.378 40.800 -0.022 0.000 1.100 135 D HN 0.627 nan 8.370 nan 0.000 0.486 136 Y N 3.125 123.421 120.300 -0.006 0.000 2.286 136 Y HA 0.068 4.618 4.550 0.000 0.000 0.293 136 Y C 1.926 177.819 175.900 -0.011 0.000 1.124 136 Y CA 1.029 59.125 58.100 -0.006 0.000 1.178 136 Y CB 0.012 38.471 38.460 -0.001 0.000 1.010 136 Y HN 0.650 nan 8.280 nan 0.000 0.536 137 A N 0.464 123.361 122.820 0.129 0.000 2.560 137 A HA -0.126 4.194 4.320 0.000 0.000 0.299 137 A C 1.638 179.259 177.584 0.062 0.000 1.484 137 A CA 1.044 53.119 52.037 0.063 0.000 0.749 137 A CB -2.115 16.896 19.000 0.018 0.000 1.072 137 A HN 1.315 nan 8.150 nan 0.000 0.426 138 G N -2.299 106.549 108.800 0.080 0.000 2.186 138 G HA2 -0.309 3.651 3.960 0.000 0.000 0.266 138 G HA3 -0.309 3.651 3.960 0.000 0.000 0.266 138 G C 0.188 175.132 174.900 0.073 0.000 0.982 138 G CA 1.317 46.454 45.100 0.061 0.000 0.670 138 G HN 1.244 nan 8.290 nan 0.000 0.533 139 Q N -0.746 119.118 119.800 0.107 0.000 2.286 139 Q HA 0.648 4.989 4.340 0.000 0.000 0.250 139 Q C 1.264 177.369 176.000 0.176 0.000 1.021 139 Q CA 0.087 55.946 55.803 0.094 0.000 0.930 139 Q CB 1.419 30.180 28.738 0.038 0.000 1.266 139 Q HN 0.283 nan 8.270 nan 0.000 0.491 140 S N -0.458 115.314 115.700 0.120 0.000 2.497 140 S HA 0.194 4.664 4.470 0.000 0.000 0.221 140 S C 0.356 175.042 174.600 0.143 0.000 1.037 140 S CA -0.077 58.214 58.200 0.150 0.000 0.920 140 S CB 0.365 63.612 63.200 0.080 0.000 0.800 140 S HN 0.397 nan 8.310 nan 0.000 0.505 141 L N 3.391 124.631 121.223 0.028 0.000 2.307 141 L HA 0.594 4.934 4.340 0.000 0.000 0.284 141 L C -2.322 174.407 176.870 -0.236 0.000 1.023 141 L CA -2.304 52.487 54.840 -0.082 0.000 0.810 141 L CB 1.804 43.823 42.059 -0.066 0.000 1.231 141 L HN 0.134 nan 8.230 nan 0.000 0.423 142 P HA 0.343 nan 4.420 nan 0.000 0.278 142 P C -1.321 175.787 177.300 -0.321 0.000 1.266 142 P CA -0.626 62.130 63.100 -0.573 0.000 0.807 142 P CB 1.466 32.583 31.700 -0.973 0.000 1.094 143 A N 0.724 123.379 122.820 -0.275 0.000 2.287 143 A HA 0.629 4.949 4.320 0.000 0.000 0.317 143 A C 0.125 177.498 177.584 -0.351 0.000 1.220 143 A CA -0.808 51.077 52.037 -0.253 0.000 0.835 143 A CB 0.355 19.245 19.000 -0.183 0.000 1.180 143 A HN 0.584 nan 8.150 nan 0.000 0.500 144 A N 2.708 125.220 122.820 -0.513 0.000 2.492 144 A HA 0.562 4.882 4.320 0.000 0.000 0.254 144 A C 0.380 177.538 177.584 -0.710 0.000 1.091 144 A CA 0.401 51.822 52.037 -1.027 0.000 0.768 144 A CB -0.270 17.841 19.000 -1.481 0.000 1.028 144 A HN 0.793 nan 8.150 nan 0.000 0.498 145 T N 3.353 117.559 114.554 -0.581 0.000 2.879 145 T HA 0.562 4.912 4.350 0.000 0.000 0.290 145 T C -0.510 174.081 174.700 -0.181 0.000 0.993 145 T CA -0.025 61.916 62.100 -0.266 0.000 0.975 145 T CB 0.685 69.471 68.868 -0.137 0.000 0.981 145 T HN 0.468 nan 8.240 nan 0.000 0.439 146 I N 2.637 123.116 120.570 -0.151 0.000 2.418 146 I HA 0.456 4.626 4.170 0.000 0.000 0.287 146 I C -0.086 176.036 176.117 0.009 0.000 1.008 146 I CA -0.700 60.554 61.300 -0.077 0.000 1.104 146 I CB 1.997 39.922 38.000 -0.125 0.000 1.264 146 I HN 0.543 nan 8.210 nan 0.000 0.438 147 E N 7.820 128.056 120.200 0.061 0.000 2.210 147 E HA 0.695 5.045 4.350 0.000 0.000 0.266 147 E C -1.844 174.811 176.600 0.091 0.000 0.883 147 E CA -0.745 55.694 56.400 0.064 0.000 0.761 147 E CB 2.065 31.792 29.700 0.044 0.000 1.156 147 E HN 0.533 nan 8.360 nan 0.000 0.412 148 L N 1.611 122.892 121.223 0.096 0.000 2.518 148 L HA 0.567 4.907 4.340 0.000 0.000 0.257 148 L C -1.057 175.870 176.870 0.096 0.000 0.980 148 L CA -0.894 54.004 54.840 0.096 0.000 0.837 148 L CB 1.596 43.714 42.059 0.098 0.000 1.410 148 L HN 0.411 nan 8.230 nan 0.000 0.410 149 N N 1.068 119.807 118.700 0.064 0.000 2.430 149 N HA 0.795 5.535 4.740 0.000 0.000 0.292 149 N C -1.352 174.194 175.510 0.060 0.000 1.051 149 N CA -0.112 52.962 53.050 0.040 0.000 0.917 149 N CB 2.034 40.532 38.487 0.017 0.000 1.164 149 N HN 1.071 nan 8.380 nan 0.000 0.484 150 A N 3.055 125.903 122.820 0.047 0.000 2.355 150 A HA 0.524 4.844 4.320 0.000 0.000 0.317 150 A C -0.851 176.807 177.584 0.122 0.000 1.094 150 A CA -0.676 51.406 52.037 0.075 0.000 0.764 150 A CB 1.084 20.110 19.000 0.042 0.000 1.230 150 A HN 0.695 nan 8.150 nan 0.000 0.448 151 K N 1.096 121.618 120.400 0.203 0.000 2.324 151 K HA 0.554 4.874 4.320 0.000 0.000 0.253 151 K C -1.516 175.266 176.600 0.302 0.000 0.932 151 K CA -0.658 55.782 56.287 0.256 0.000 0.799 151 K CB 2.349 34.942 32.500 0.155 0.000 1.154 151 K HN 0.507 nan 8.250 nan 0.000 0.425 152 L N 4.583 126.001 121.223 0.324 0.000 2.272 152 L HA 0.448 4.788 4.340 0.000 0.000 0.289 152 L C -1.477 175.466 176.870 0.121 0.000 1.032 152 L CA -0.299 54.638 54.840 0.162 0.000 0.810 152 L CB 0.667 42.694 42.059 -0.053 0.000 1.205 152 L HN 0.532 nan 8.230 nan 0.000 0.422 153 L N 4.608 125.911 121.223 0.133 0.000 2.334 153 L HA 0.444 4.784 4.340 0.000 0.000 0.276 153 L C -0.291 176.699 176.870 0.199 0.000 1.014 153 L CA -0.736 54.185 54.840 0.134 0.000 0.815 153 L CB 1.546 43.655 42.059 0.083 0.000 1.268 153 L HN 0.553 nan 8.230 nan 0.000 0.428 154 H N 1.649 120.768 119.070 0.081 0.000 2.668 154 H HA 0.154 4.710 4.556 0.000 0.000 0.303 154 H C 0.364 175.613 175.328 -0.131 0.000 1.074 154 H CA -0.130 55.863 56.048 -0.091 0.000 1.406 154 H CB 1.671 31.373 29.762 -0.101 0.000 1.442 154 H HN 0.706 nan 8.280 nan 0.000 0.482 155 S N 2.808 118.205 115.700 -0.504 0.000 2.368 155 S HA -0.163 4.307 4.470 0.000 0.000 0.225 155 S C 2.235 176.705 174.600 -0.218 0.000 1.030 155 S CA 1.133 59.156 58.200 -0.296 0.000 0.999 155 S CB 0.063 63.084 63.200 -0.299 0.000 0.844 155 S HN 0.637 nan 8.310 nan 0.000 0.459 156 S N 2.259 117.786 115.700 -0.288 0.000 2.404 156 S HA -0.191 4.279 4.470 0.000 0.000 0.230 156 S C 1.472 176.060 174.600 -0.020 0.000 1.046 156 S CA 1.833 59.972 58.200 -0.101 0.000 1.135 156 S CB -0.580 62.617 63.200 -0.006 0.000 1.056 156 S HN 0.783 nan 8.310 nan 0.000 0.426 157 D N 0.662 121.094 120.400 0.054 0.000 2.328 157 D HA 0.078 4.718 4.640 0.000 0.000 0.221 157 D C -0.268 176.052 176.300 0.033 0.000 1.072 157 D CA 0.009 54.035 54.000 0.043 0.000 0.850 157 D CB -0.785 40.046 40.800 0.052 0.000 0.922 157 D HN 0.496 nan 8.370 nan 0.000 0.516 158 Q N 0.132 119.944 119.800 0.021 0.000 2.443 158 Q HA -0.273 4.067 4.340 0.000 0.000 0.337 158 Q C -0.236 175.787 176.000 0.039 0.000 1.401 158 Q CA 0.691 56.505 55.803 0.019 0.000 0.943 158 Q CB -1.812 26.931 28.738 0.008 0.000 1.177 158 Q HN 0.455 nan 8.270 nan 0.000 0.394 159 R N 0.178 120.717 120.500 0.064 0.000 2.437 159 R HA 0.495 4.835 4.340 0.000 0.000 0.310 159 R C -0.751 175.595 176.300 0.076 0.000 0.955 159 R CA -0.784 55.352 56.100 0.060 0.000 0.851 159 R CB 1.397 31.727 30.300 0.051 0.000 1.161 159 R HN 0.121 nan 8.270 nan 0.000 0.446 160 V N 6.226 126.176 119.914 0.060 0.000 2.409 160 V HA -0.051 4.069 4.120 0.000 0.000 0.270 160 V C 1.527 177.655 176.094 0.057 0.000 1.019 160 V CA 0.154 62.496 62.300 0.070 0.000 1.066 160 V CB 0.865 32.728 31.823 0.067 0.000 1.021 160 V HN 0.750 nan 8.190 nan 0.000 0.476 161 V N 4.420 124.368 119.914 0.057 0.000 2.295 161 V HA 0.041 4.161 4.120 0.000 0.000 0.246 161 V C 1.003 177.096 176.094 -0.000 0.000 1.049 161 V CA 1.961 64.257 62.300 -0.006 0.000 1.024 161 V CB -0.607 31.156 31.823 -0.099 0.000 0.648 161 V HN 1.044 nan 8.190 nan 0.000 0.447 162 A N -1.589 121.273 122.820 0.070 0.000 2.549 162 A HA 0.679 4.999 4.320 0.000 0.000 0.291 162 A C -0.758 177.051 177.584 0.376 0.000 1.034 162 A CA 0.251 52.398 52.037 0.184 0.000 0.655 162 A CB 1.377 20.459 19.000 0.136 0.000 1.299 162 A HN 0.211 nan 8.150 nan 0.000 0.427 163 S N -0.253 115.685 115.700 0.398 0.000 2.566 163 S HA 0.772 5.242 4.470 0.000 0.000 0.273 163 S C -1.100 173.533 174.600 0.054 0.000 1.157 163 S CA -0.450 57.887 58.200 0.227 0.000 0.938 163 S CB 1.259 64.529 63.200 0.117 0.000 1.087 163 S HN 1.270 nan 8.310 nan 0.000 0.474 164 R N 2.479 122.834 120.500 -0.241 0.000 2.535 164 R HA 0.460 4.800 4.340 0.000 0.000 0.274 164 R C -1.456 174.503 176.300 -0.568 0.000 1.090 164 R CA -0.381 55.402 56.100 -0.528 0.000 0.930 164 R CB 1.777 31.474 30.300 -1.005 0.000 1.223 164 R HN 0.628 nan 8.270 nan 0.000 0.441 165 T N 4.366 118.632 114.554 -0.480 0.000 2.817 165 T HA 0.429 4.779 4.350 0.000 0.000 0.293 165 T C -0.841 173.554 174.700 -0.508 0.000 0.964 165 T CA 0.218 62.126 62.100 -0.321 0.000 1.085 165 T CB 0.205 68.967 68.868 -0.177 0.000 0.921 165 T HN 0.236 nan 8.240 nan 0.000 0.502 166 F N 1.621 121.479 119.950 -0.152 0.000 2.495 166 F HA 0.529 5.056 4.527 0.000 0.000 0.327 166 F C 0.635 176.387 175.800 -0.081 0.000 1.103 166 F CA -0.772 57.150 58.000 -0.131 0.000 0.949 166 F CB 2.196 41.108 39.000 -0.148 0.000 1.142 166 F HN 0.384 nan 8.300 nan 0.000 0.457 167 T N 2.497 117.108 114.554 0.094 0.000 2.928 167 T HA 0.669 5.019 4.350 0.000 0.000 0.296 167 T C -1.119 173.595 174.700 0.023 0.000 1.000 167 T CA -0.720 61.403 62.100 0.038 0.000 0.989 167 T CB 1.666 70.532 68.868 -0.004 0.000 1.005 167 T HN 0.274 nan 8.240 nan 0.000 0.442 168 V N 1.667 121.577 119.914 -0.007 0.000 2.638 168 V HA 0.906 5.026 4.120 0.000 0.000 0.306 168 V C -0.558 175.483 176.094 -0.089 0.000 1.052 168 V CA -0.933 61.343 62.300 -0.040 0.000 0.885 168 V CB 1.818 33.615 31.823 -0.044 0.000 0.999 168 V HN 1.160 nan 8.190 nan 0.000 0.424 169 A N 5.065 127.828 122.820 -0.096 0.000 2.385 169 A HA 0.869 5.189 4.320 0.000 0.000 0.290 169 A C -0.700 176.802 177.584 -0.136 0.000 1.094 169 A CA -0.760 51.197 52.037 -0.134 0.000 0.729 169 A CB 1.240 20.179 19.000 -0.101 0.000 1.194 169 A HN 0.633 nan 8.150 nan 0.000 0.442 170 R N 3.489 123.878 120.500 -0.185 0.000 2.388 170 R HA 0.425 4.765 4.340 0.000 0.000 0.314 170 R C -3.097 173.093 176.300 -0.182 0.000 0.959 170 R CA -2.092 53.913 56.100 -0.159 0.000 0.851 170 R CB 1.899 32.108 30.300 -0.151 0.000 1.168 170 R HN 0.506 nan 8.270 nan 0.000 0.472 171 P HA -0.031 nan 4.420 nan 0.000 0.266 171 P C -0.001 177.216 177.300 -0.139 0.000 1.195 171 P CA 0.074 63.089 63.100 -0.142 0.000 0.768 171 P CB 0.863 32.503 31.700 -0.100 0.000 0.838 172 S N 1.006 116.614 115.700 -0.153 0.000 2.586 172 S HA 0.190 4.660 4.470 0.000 0.000 0.274 172 S C 1.560 176.107 174.600 -0.090 0.000 1.281 172 S CA -0.240 57.884 58.200 -0.127 0.000 1.035 172 S CB 0.241 63.353 63.200 -0.146 0.000 0.962 172 S HN 0.437 nan 8.310 nan 0.000 0.512 173 S N 2.728 118.387 115.700 -0.069 0.000 2.423 173 S HA 0.051 4.521 4.470 0.000 0.000 0.231 173 S C 0.915 175.492 174.600 -0.039 0.000 1.014 173 S CA 0.666 58.838 58.200 -0.047 0.000 0.965 173 S CB -0.559 62.620 63.200 -0.035 0.000 0.785 173 S HN 0.991 nan 8.310 nan 0.000 0.495 174 S N -1.151 114.521 115.700 -0.047 0.000 2.843 174 S HA 0.496 4.966 4.470 0.000 0.000 0.301 174 S C 0.305 174.882 174.600 -0.037 0.000 1.206 174 S CA -0.033 58.150 58.200 -0.029 0.000 0.875 174 S CB 0.861 64.052 63.200 -0.015 0.000 1.248 174 S HN -0.051 nan 8.310 nan 0.000 0.555 175 T N 0.999 115.553 114.554 -0.001 0.000 3.014 175 T HA 0.250 4.600 4.350 0.000 0.000 0.250 175 T C -0.403 174.307 174.700 0.016 0.000 1.060 175 T CA 0.093 62.218 62.100 0.042 0.000 1.040 175 T CB -0.709 68.223 68.868 0.107 0.000 0.971 175 T HN 0.575 nan 8.240 nan 0.000 0.497 176 D N 1.871 122.257 120.400 -0.025 0.000 2.423 176 D HA 0.024 4.664 4.640 0.000 0.000 0.238 176 D C 1.602 177.792 176.300 -0.184 0.000 1.142 176 D CA 0.309 54.272 54.000 -0.061 0.000 0.884 176 D CB 1.393 42.173 40.800 -0.033 0.000 1.199 176 D HN 0.323 nan 8.370 nan 0.000 0.438 177 T N -0.886 113.500 114.554 -0.280 0.000 2.803 177 T HA -0.179 4.171 4.350 0.000 0.000 0.269 177 T C 1.842 176.218 174.700 -0.539 0.000 1.052 177 T CA 1.155 62.937 62.100 -0.531 0.000 1.136 177 T CB -0.153 68.424 68.868 -0.485 0.000 0.864 177 T HN 0.451 nan 8.240 nan 0.000 0.467 178 A N 2.223 124.897 122.820 -0.243 0.000 1.858 178 A HA 0.273 4.593 4.320 0.000 0.000 0.216 178 A C 2.917 180.395 177.584 -0.177 0.000 1.190 178 A CA 2.153 54.088 52.037 -0.170 0.000 0.617 178 A CB -1.559 17.488 19.000 0.079 0.000 0.827 178 A HN 0.818 nan 8.150 nan 0.000 0.443 179 A N -0.762 121.985 122.820 -0.123 0.000 1.940 179 A HA -0.041 4.279 4.320 0.000 0.000 0.219 179 A C 2.224 179.733 177.584 -0.125 0.000 1.176 179 A CA 1.978 53.957 52.037 -0.098 0.000 0.631 179 A CB -0.859 18.095 19.000 -0.076 0.000 0.814 179 A HN 0.428 nan 8.150 nan 0.000 0.446 180 V N -0.576 119.226 119.914 -0.187 0.000 2.453 180 V HA -0.143 3.977 4.120 0.000 0.000 0.247 180 V C 3.003 179.092 176.094 -0.009 0.000 1.048 180 V CA 1.641 63.856 62.300 -0.141 0.000 1.049 180 V CB -1.018 30.698 31.823 -0.178 0.000 0.672 180 V HN 0.612 nan 8.190 nan 0.000 0.457 181 A N 0.197 122.898 122.820 -0.198 0.000 1.902 181 A HA -0.105 4.215 4.320 0.000 0.000 0.217 181 A C 2.430 180.091 177.584 0.129 0.000 1.181 181 A CA 1.985 53.987 52.037 -0.058 0.000 0.623 181 A CB -0.757 17.837 19.000 -0.678 0.000 0.818 181 A HN 0.546 nan 8.150 nan 0.000 0.443 182 A N -0.080 122.749 122.820 0.014 0.000 1.908 182 A HA 0.122 4.442 4.320 0.000 0.000 0.218 182 A C 2.492 180.097 177.584 0.035 0.000 1.181 182 A CA 2.162 54.223 52.037 0.041 0.000 0.627 182 A CB -0.989 18.015 19.000 0.007 0.000 0.818 182 A HN 1.072 nan 8.150 nan 0.000 0.445 183 A N -1.448 121.365 122.820 -0.011 0.000 1.933 183 A HA 0.006 4.326 4.320 0.000 0.000 0.218 183 A C 1.935 179.474 177.584 -0.076 0.000 1.175 183 A CA 1.465 53.451 52.037 -0.084 0.000 0.628 183 A CB -0.694 18.198 19.000 -0.179 0.000 0.814 183 A HN 0.443 nan 8.150 nan 0.000 0.444 184 F N 0.104 120.053 119.950 -0.002 0.000 2.171 184 F HA -0.122 4.406 4.527 0.000 0.000 0.300 184 F C 2.316 178.090 175.800 -0.043 0.000 1.090 184 F CA 1.685 59.679 58.000 -0.010 0.000 1.293 184 F CB -0.319 38.802 39.000 0.202 0.000 1.013 184 F HN 0.423 nan 8.300 nan 0.000 0.486 185 E N -0.086 120.235 120.200 0.202 0.000 2.085 185 E HA -0.282 4.068 4.350 0.000 0.000 0.194 185 E C 2.108 178.733 176.600 0.043 0.000 0.994 185 E CA 1.583 58.044 56.400 0.101 0.000 0.801 185 E CB -0.096 29.661 29.700 0.095 0.000 0.743 185 E HN 0.515 nan 8.360 nan 0.000 0.453 186 Q N -0.254 119.556 119.800 0.017 0.000 2.084 186 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 186 Q C 2.172 178.152 176.000 -0.034 0.000 0.978 186 Q CA 1.418 57.211 55.803 -0.016 0.000 0.844 186 Q CB -0.137 28.579 28.738 -0.037 0.000 0.898 186 Q HN 0.333 nan 8.270 nan 0.000 0.426 187 A N 0.792 123.576 122.820 -0.059 0.000 1.898 187 A HA -0.128 4.193 4.320 0.000 0.000 0.216 187 A C 2.016 179.569 177.584 -0.052 0.000 1.181 187 A CA 0.808 52.790 52.037 -0.091 0.000 0.620 187 A CB -0.603 18.280 19.000 -0.195 0.000 0.819 187 A HN 0.327 nan 8.150 nan 0.000 0.442 188 L N -0.421 120.794 121.223 -0.013 0.000 2.083 188 L HA -0.154 4.186 4.340 0.000 0.000 0.209 188 L C 2.677 179.539 176.870 -0.013 0.000 1.083 188 L CA 2.087 56.929 54.840 0.003 0.000 0.752 188 L CB -0.719 41.357 42.059 0.029 0.000 0.899 188 L HN 0.416 nan 8.230 nan 0.000 0.433 189 T N -1.094 113.454 114.554 -0.010 0.000 2.674 189 T HA -0.294 4.056 4.350 0.000 0.000 0.265 189 T C 1.700 176.392 174.700 -0.012 0.000 1.039 189 T CA 1.646 63.741 62.100 -0.010 0.000 1.150 189 T CB -0.186 68.681 68.868 -0.002 0.000 0.864 189 T HN 0.371 nan 8.240 nan 0.000 0.427 190 Q N 0.242 120.034 119.800 -0.013 0.000 2.061 190 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 190 Q C 2.424 178.413 176.000 -0.020 0.000 0.984 190 Q CA 1.530 57.331 55.803 -0.005 0.000 0.846 190 Q CB -0.421 28.313 28.738 -0.007 0.000 0.902 190 Q HN 0.354 nan 8.270 nan 0.000 0.421 191 V N 0.360 120.248 119.914 -0.044 0.000 2.427 191 V HA -0.226 3.894 4.120 0.000 0.000 0.248 191 V C 1.967 177.955 176.094 -0.176 0.000 1.051 191 V CA 2.366 64.609 62.300 -0.095 0.000 1.048 191 V CB -0.532 31.251 31.823 -0.067 0.000 0.666 191 V HN 0.571 nan 8.190 nan 0.000 0.456 192 T N -0.435 114.047 114.554 -0.120 0.000 2.708 192 T HA -0.201 4.149 4.350 0.000 0.000 0.266 192 T C 1.840 176.445 174.700 -0.158 0.000 1.037 192 T CA 2.202 64.210 62.100 -0.153 0.000 1.146 192 T CB -0.547 68.256 68.868 -0.108 0.000 0.865 192 T HN 0.589 nan 8.240 nan 0.000 0.435 193 T N 2.137 116.665 114.554 -0.043 0.000 2.635 193 T HA -0.144 4.206 4.350 0.000 0.000 0.267 193 T C 1.965 176.712 174.700 0.078 0.000 1.040 193 T CA 1.483 63.643 62.100 0.099 0.000 1.156 193 T CB -0.364 68.590 68.868 0.144 0.000 0.863 193 T HN 0.549 nan 8.240 nan 0.000 0.430 194 E N 0.527 120.723 120.200 -0.007 0.000 2.077 194 E HA -0.067 4.283 4.350 0.000 0.000 0.193 194 E C 2.285 178.741 176.600 -0.240 0.000 0.989 194 E CA 0.829 57.220 56.400 -0.015 0.000 0.800 194 E CB -0.291 29.423 29.700 0.023 0.000 0.746 194 E HN 0.403 nan 8.360 nan 0.000 0.452 195 L N 0.411 121.332 121.223 -0.503 0.000 2.046 195 L HA -0.191 4.149 4.340 0.000 0.000 0.208 195 L C 2.448 179.181 176.870 -0.227 0.000 1.077 195 L CA 0.748 55.306 54.840 -0.469 0.000 0.747 195 L CB -0.322 41.476 42.059 -0.435 0.000 0.896 195 L HN 0.047 nan 8.230 nan 0.000 0.432 196 V N -0.017 119.619 119.914 -0.465 0.000 2.223 196 V HA -0.244 3.876 4.120 0.000 0.000 0.244 196 V C 2.625 178.283 176.094 -0.726 0.000 1.045 196 V CA 2.096 63.931 62.300 -0.776 0.000 1.000 196 V CB -1.446 29.767 31.823 -1.018 0.000 0.635 196 V HN 0.575 nan 8.190 nan 0.000 0.445 197 G N -1.209 106.949 108.800 -1.069 0.000 2.649 197 G HA2 -0.395 3.565 3.960 0.000 0.000 0.220 197 G HA3 -0.395 3.565 3.960 0.000 0.000 0.220 197 G C 1.363 176.126 174.900 -0.228 0.000 1.189 197 G CA 1.381 45.900 45.100 -0.967 0.000 0.777 197 G HN 0.638 nan 8.290 nan 0.000 0.602 198 W N 1.737 122.964 121.300 -0.122 0.000 2.338 198 W HA -0.103 4.558 4.660 0.000 0.000 0.304 198 W C 2.876 179.405 176.519 0.016 0.000 1.212 198 W CA 2.523 59.893 57.345 0.041 0.000 1.264 198 W CB -0.485 29.116 29.460 0.236 0.000 1.142 198 W HN 0.177 nan 8.180 nan 0.000 0.512 199 T N 1.526 116.192 114.554 0.187 0.000 2.708 199 T HA -0.240 4.111 4.350 0.000 0.000 0.266 199 T C 1.910 176.625 174.700 0.026 0.000 1.037 199 T CA 1.931 64.079 62.100 0.081 0.000 1.146 199 T CB -0.676 68.447 68.868 0.425 0.000 0.865 199 T HN 0.151 nan 8.240 nan 0.000 0.435 200 L N 0.098 121.326 121.223 0.008 0.000 2.017 200 L HA -0.042 4.298 4.340 0.000 0.000 0.208 200 L C 2.504 179.390 176.870 0.028 0.000 1.073 200 L CA 1.335 56.187 54.840 0.020 0.000 0.745 200 L CB -0.542 41.421 42.059 -0.160 0.000 0.894 200 L HN 0.253 nan 8.230 nan 0.000 0.432 201 I N -0.836 119.686 120.570 -0.079 0.000 2.252 201 I HA -0.241 3.929 4.170 0.000 0.000 0.245 201 I C 2.425 178.441 176.117 -0.169 0.000 1.102 201 I CA 1.439 62.701 61.300 -0.063 0.000 1.385 201 I CB -0.389 37.599 38.000 -0.020 0.000 1.064 201 I HN 0.231 nan 8.210 nan 0.000 0.414 202 T N 0.118 114.443 114.554 -0.382 0.000 2.896 202 T HA -0.021 4.329 4.350 0.000 0.000 0.263 202 T C 1.910 176.296 174.700 -0.523 0.000 1.050 202 T CA 1.203 62.981 62.100 -0.536 0.000 1.140 202 T CB -0.460 67.780 68.868 -1.047 0.000 0.877 202 T HN 0.537 nan 8.240 nan 0.000 0.457 203 G N 0.980 109.431 108.800 -0.582 0.000 2.418 203 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 203 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 203 G C 1.555 176.052 174.900 -0.671 0.000 1.158 203 G CA 0.923 45.378 45.100 -1.076 0.000 0.771 203 G HN 0.388 nan 8.290 nan 0.000 0.545 204 Q N 0.180 119.948 119.800 -0.055 0.000 2.124 204 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 204 Q C 2.540 178.535 176.000 -0.007 0.000 0.977 204 Q CA 1.786 57.679 55.803 0.151 0.000 0.850 204 Q CB -0.313 28.556 28.738 0.218 0.000 0.901 204 Q HN 0.607 nan 8.270 nan 0.000 0.429 205 Q N -0.516 119.228 119.800 -0.093 0.000 2.119 205 Q HA -0.143 4.197 4.340 0.000 0.000 0.201 205 Q C 1.475 177.408 176.000 -0.111 0.000 0.972 205 Q CA 1.518 57.269 55.803 -0.087 0.000 0.847 205 Q CB -0.042 28.637 28.738 -0.098 0.000 0.903 205 Q HN 0.498 nan 8.270 nan 0.000 0.433 206 D N -0.839 119.442 120.400 -0.199 0.000 2.144 206 D HA -0.149 4.491 4.640 0.000 0.000 0.200 206 D C 1.947 178.199 176.300 -0.080 0.000 0.978 206 D CA 1.364 55.266 54.000 -0.164 0.000 0.833 206 D CB -0.014 40.648 40.800 -0.231 0.000 0.961 206 D HN 0.188 nan 8.370 nan 0.000 0.470 207 S N -0.448 115.218 115.700 -0.056 0.000 2.368 207 S HA -0.201 4.269 4.470 0.000 0.000 0.224 207 S C 1.892 176.511 174.600 0.031 0.000 1.029 207 S CA 0.910 59.135 58.200 0.042 0.000 0.988 207 S CB -0.525 62.737 63.200 0.103 0.000 0.838 207 S HN 0.306 nan 8.310 nan 0.000 0.462 208 Q N 1.685 121.502 119.800 0.029 0.000 2.561 208 Q HA 0.017 4.357 4.340 0.000 0.000 0.217 208 Q C 1.012 177.011 176.000 -0.002 0.000 0.980 208 Q CA 1.126 56.943 55.803 0.024 0.000 0.927 208 Q CB -0.330 28.424 28.738 0.027 0.000 0.980 208 Q HN 0.861 nan 8.270 nan 0.000 0.525 209 T N 0.000 114.540 114.554 -0.023 0.000 3.816 209 T HA 0.000 4.350 4.350 0.000 0.000 0.228 209 T CA 0.000 62.079 62.100 -0.036 0.000 1.349 209 T CB 0.000 68.839 68.868 -0.049 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658