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 1laj_1_A DATA FIRST_RESID 44 DATA SEQUENCE NIASSSAPSL QHPTFIASKK cRAGYTYTSL DVRPTRTEKD KSFGQRLIIP DATA SEQUENCE VPVSEYPKKK VScVQVRLNP SPKFNSTIWV SLRRLDETTL LTSENVFKLF DATA SEQUENCE TDGLAVLIYQ HVPTGIQPNN KITFDMSNVG AEIGDMGKYA LIVYSKDDVL DATA SEQUENCE EADEMVIHID IEHQRIPSAS TLPV 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.506 175.510 -0.007 0.000 1.280 44 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 44 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 45 I N 0.366 120.932 120.570 -0.007 0.000 2.617 45 I HA -0.015 4.155 4.170 0.000 0.000 0.256 45 I C 2.082 178.194 176.117 -0.008 0.000 1.167 45 I CA 1.069 62.365 61.300 -0.007 0.000 1.469 45 I CB 0.268 38.264 38.000 -0.006 0.000 1.098 45 I HN 0.158 nan 8.210 nan 0.000 0.436 46 A N -0.024 122.792 122.820 -0.007 0.000 1.877 46 A HA -0.239 4.081 4.320 0.000 0.000 0.216 46 A C 2.473 180.052 177.584 -0.008 0.000 1.186 46 A CA 2.060 54.093 52.037 -0.007 0.000 0.620 46 A CB -1.037 17.959 19.000 -0.006 0.000 0.822 46 A HN 0.506 nan 8.150 nan 0.000 0.443 47 S N -0.768 114.927 115.700 -0.008 0.000 2.368 47 S HA -0.126 4.344 4.470 0.000 0.000 0.225 47 S C 2.275 176.869 174.600 -0.010 0.000 1.030 47 S CA 1.855 60.050 58.200 -0.009 0.000 0.999 47 S CB -0.444 62.751 63.200 -0.008 0.000 0.844 47 S HN 0.519 nan 8.310 nan 0.000 0.459 48 S N 0.740 116.434 115.700 -0.010 0.000 2.370 48 S HA -0.045 4.425 4.470 0.000 0.000 0.226 48 S C 2.126 176.719 174.600 -0.012 0.000 1.033 48 S CA 1.519 59.712 58.200 -0.011 0.000 1.011 48 S CB -0.463 62.730 63.200 -0.012 0.000 0.852 48 S HN 0.606 nan 8.310 nan 0.000 0.457 49 S N 0.883 116.577 115.700 -0.011 0.000 2.461 49 S HA 0.136 4.606 4.470 0.000 0.000 0.228 49 S C 2.149 176.743 174.600 -0.010 0.000 1.005 49 S CA 0.595 58.788 58.200 -0.010 0.000 0.942 49 S CB -0.364 62.831 63.200 -0.009 0.000 0.776 49 S HN 0.576 nan 8.310 nan 0.000 0.514 50 A N 2.171 124.985 122.820 -0.010 0.000 1.957 50 A HA -0.166 4.154 4.320 0.000 0.000 0.224 50 A C -1.246 176.332 177.584 -0.011 0.000 1.287 50 A CA 1.152 53.183 52.037 -0.010 0.000 0.682 50 A CB -2.394 16.599 19.000 -0.011 0.000 0.833 50 A HN 0.370 nan 8.150 nan 0.000 0.482 51 P HA 0.193 nan 4.420 nan 0.000 0.260 51 P C -0.260 177.033 177.300 -0.011 0.000 1.147 51 P CA 1.098 64.191 63.100 -0.012 0.000 0.758 51 P CB 0.317 32.010 31.700 -0.011 0.000 0.744 52 S N 1.873 117.566 115.700 -0.012 0.000 2.754 52 S HA 0.497 4.967 4.470 0.000 0.000 0.302 52 S C -2.009 172.581 174.600 -0.016 0.000 0.922 52 S CA -0.554 57.639 58.200 -0.012 0.000 0.822 52 S CB 0.121 63.315 63.200 -0.010 0.000 1.020 52 S HN 0.312 nan 8.310 nan 0.000 0.475 53 L N 3.468 124.682 121.223 -0.015 0.000 2.847 53 L HA 0.591 4.931 4.340 0.000 0.000 0.261 53 L C -1.260 175.603 176.870 -0.011 0.000 0.926 53 L CA 0.231 55.057 54.840 -0.024 0.000 1.010 53 L CB 1.706 43.741 42.059 -0.040 0.000 1.538 53 L HN 0.780 nan 8.230 nan 0.000 0.465 54 Q N 2.272 122.075 119.800 0.005 0.000 2.736 54 Q HA 0.420 4.760 4.340 0.000 0.000 0.273 54 Q C -2.037 174.052 176.000 0.149 0.000 0.948 54 Q CA -0.915 54.932 55.803 0.073 0.000 0.854 54 Q CB 2.766 31.536 28.738 0.053 0.000 1.569 54 Q HN 0.876 nan 8.270 nan 0.000 0.405 55 H N -1.838 117.216 119.070 -0.026 0.000 2.996 55 H HA 0.583 5.139 4.556 0.000 0.000 0.368 55 H C -2.705 172.614 175.328 -0.015 0.000 1.185 55 H CA -2.336 53.699 56.048 -0.021 0.000 1.160 55 H CB 1.390 31.137 29.762 -0.024 0.000 1.820 55 H HN 0.232 nan 8.280 nan 0.000 0.547 56 P HA 0.057 nan 4.420 nan 0.000 0.250 56 P C -0.639 176.521 177.300 -0.234 0.000 1.198 56 P CA 0.829 63.858 63.100 -0.117 0.000 1.118 56 P CB 0.062 31.729 31.700 -0.054 0.000 1.208 57 T N 1.463 115.875 114.554 -0.237 0.000 2.686 57 T HA 0.374 4.724 4.350 0.000 0.000 0.308 57 T C -0.623 174.074 174.700 -0.004 0.000 1.667 57 T CA -0.678 61.318 62.100 -0.174 0.000 0.987 57 T CB 0.175 68.722 68.868 -0.535 0.000 1.652 57 T HN 0.107 nan 8.240 nan 0.000 0.496 58 F N 1.516 121.399 119.950 -0.112 0.000 2.701 58 F HA 0.637 5.164 4.527 0.000 0.000 0.295 58 F C 0.137 175.924 175.800 -0.021 0.000 1.165 58 F CA -0.547 57.422 58.000 -0.051 0.000 1.399 58 F CB -0.324 38.662 39.000 -0.022 0.000 0.996 58 F HN 0.157 nan 8.300 nan 0.000 0.513 59 I N 2.055 122.494 120.570 -0.218 0.000 2.719 59 I HA 0.676 4.846 4.170 0.000 0.000 0.275 59 I C -0.522 175.581 176.117 -0.023 0.000 1.228 59 I CA -0.631 60.572 61.300 -0.163 0.000 1.035 59 I CB 1.140 38.982 38.000 -0.264 0.000 1.286 59 I HN 0.236 nan 8.210 nan 0.000 0.531 60 A N 2.830 125.649 122.820 -0.001 0.000 2.580 60 A HA 0.816 5.136 4.320 0.000 0.000 0.301 60 A C -1.001 176.587 177.584 0.007 0.000 1.054 60 A CA -0.444 51.611 52.037 0.029 0.000 0.751 60 A CB 1.887 20.939 19.000 0.088 0.000 1.275 60 A HN 0.275 nan 8.150 nan 0.000 0.403 61 S N 0.791 116.489 115.700 -0.003 0.000 2.582 61 S HA 0.502 4.972 4.470 0.000 0.000 0.287 61 S C -0.236 174.351 174.600 -0.021 0.000 1.146 61 S CA -0.450 57.739 58.200 -0.017 0.000 0.941 61 S CB 0.985 64.165 63.200 -0.033 0.000 1.115 61 S HN 0.800 nan 8.310 nan 0.000 0.458 62 K N 1.877 122.266 120.400 -0.017 0.000 2.879 62 K HA 0.685 5.005 4.320 0.000 0.000 0.287 62 K C -0.819 175.774 176.600 -0.012 0.000 0.988 62 K CA -0.615 55.666 56.287 -0.011 0.000 1.528 62 K CB 0.169 32.666 32.500 -0.005 0.000 2.046 62 K HN 0.630 nan 8.250 nan 0.000 0.785 63 K N -0.996 119.407 120.400 0.006 0.000 2.653 63 K HA 0.293 4.613 4.320 0.000 0.000 0.274 63 K C -1.577 175.051 176.600 0.047 0.000 0.974 63 K CA -0.808 55.494 56.287 0.026 0.000 0.868 63 K CB 0.314 32.842 32.500 0.046 0.000 1.408 63 K HN 0.621 nan 8.250 nan 0.000 0.397 64 c N 1.551 120.201 118.600 0.083 0.000 2.285 64 c HA 0.824 5.394 4.570 0.000 0.000 0.335 64 c C 0.080 174.243 174.090 0.123 0.000 1.267 64 c CA -0.547 55.841 56.329 0.099 0.000 1.762 64 c CB -0.464 42.122 42.510 0.127 0.000 2.365 64 c HN 0.936 nan 8.230 nan 0.000 0.527 65 R N 0.876 121.380 120.500 0.008 0.000 1.052 65 R HA -0.046 4.294 4.340 0.000 0.000 0.427 65 R C 0.051 176.277 176.300 -0.124 0.000 1.365 65 R CA 1.002 57.016 56.100 -0.143 0.000 1.346 65 R CB -0.700 29.351 30.300 -0.415 0.000 3.713 65 R HN 1.204 nan 8.270 nan 0.000 0.503 66 A N 1.375 124.096 122.820 -0.165 0.000 2.378 66 A HA 0.675 4.995 4.320 0.000 0.000 0.293 66 A C 1.370 178.875 177.584 -0.133 0.000 1.250 66 A CA 0.534 52.521 52.037 -0.084 0.000 0.915 66 A CB 0.370 19.335 19.000 -0.059 0.000 1.402 66 A HN 1.711 nan 8.150 nan 0.000 0.502 67 G N -2.737 106.040 108.800 -0.038 0.000 2.205 67 G HA2 -0.243 3.717 3.960 0.000 0.000 0.269 67 G HA3 -0.243 3.717 3.960 0.000 0.000 0.269 67 G C 0.009 174.989 174.900 0.133 0.000 0.977 67 G CA 1.160 46.258 45.100 -0.003 0.000 0.652 67 G HN 0.648 nan 8.290 nan 0.000 0.539 68 Y N 0.077 120.368 120.300 -0.015 0.000 2.387 68 Y HA 0.766 5.316 4.550 0.000 0.000 0.330 68 Y C 0.809 176.657 175.900 -0.085 0.000 1.133 68 Y CA -0.923 57.155 58.100 -0.036 0.000 1.152 68 Y CB 1.907 40.361 38.460 -0.009 0.000 1.215 68 Y HN 0.049 nan 8.280 nan 0.000 0.466 69 T N 2.700 117.205 114.554 -0.082 0.000 2.910 69 T HA 0.666 5.016 4.350 0.000 0.000 0.287 69 T C -1.318 173.110 174.700 -0.453 0.000 1.050 69 T CA -0.296 61.644 62.100 -0.268 0.000 1.011 69 T CB 0.976 69.678 68.868 -0.277 0.000 1.195 69 T HN 0.472 nan 8.240 nan 0.000 0.540 70 Y N -1.319 118.801 120.300 -0.300 0.000 2.857 70 Y HA 0.882 5.432 4.550 -0.000 0.000 0.318 70 Y C -0.686 175.145 175.900 -0.116 0.000 1.313 70 Y CA -1.106 56.819 58.100 -0.291 0.000 1.117 70 Y CB 0.885 39.273 38.460 -0.120 0.000 1.344 70 Y HN 0.487 nan 8.280 nan 0.000 0.525 71 T N 0.414 115.140 114.554 0.286 0.000 3.193 71 T HA 0.415 4.765 4.350 0.000 0.000 0.332 71 T C -1.067 173.779 174.700 0.242 0.000 1.208 71 T CA -0.821 61.418 62.100 0.232 0.000 1.080 71 T CB 1.567 70.560 68.868 0.209 0.000 1.180 71 T HN 0.791 nan 8.240 nan 0.000 0.469 72 S N 1.758 117.588 115.700 0.218 0.000 2.713 72 S HA 0.921 5.391 4.470 0.000 0.000 0.283 72 S C -0.888 173.782 174.600 0.116 0.000 1.161 72 S CA -0.634 57.669 58.200 0.171 0.000 0.999 72 S CB 0.564 63.881 63.200 0.195 0.000 1.039 72 S HN 0.562 nan 8.310 nan 0.000 0.548 73 L N 1.612 122.887 121.223 0.087 0.000 2.434 73 L HA 0.531 4.871 4.340 0.000 0.000 0.260 73 L C -1.558 175.290 176.870 -0.036 0.000 0.983 73 L CA -0.635 54.226 54.840 0.036 0.000 0.820 73 L CB 2.484 44.563 42.059 0.035 0.000 1.361 73 L HN 0.568 nan 8.230 nan 0.000 0.410 74 D N 0.899 121.256 120.400 -0.072 0.000 2.192 74 D HA 0.640 5.280 4.640 0.000 0.000 0.246 74 D C -1.114 175.119 176.300 -0.113 0.000 1.042 74 D CA 0.105 53.997 54.000 -0.179 0.000 0.847 74 D CB 2.196 42.906 40.800 -0.150 0.000 1.186 74 D HN 0.119 nan 8.370 nan 0.000 0.461 75 V N 1.600 121.427 119.914 -0.145 0.000 2.629 75 V HA 0.373 4.493 4.120 0.000 0.000 0.263 75 V C -0.047 175.993 176.094 -0.089 0.000 0.959 75 V CA -0.944 61.325 62.300 -0.052 0.000 0.869 75 V CB 0.763 32.602 31.823 0.028 0.000 1.060 75 V HN 0.323 nan 8.190 nan 0.000 0.474 76 R N 5.058 125.497 120.500 -0.101 0.000 2.491 76 R HA 0.508 4.848 4.340 0.000 0.000 0.283 76 R C -1.807 174.345 176.300 -0.245 0.000 1.072 76 R CA -0.963 55.045 56.100 -0.154 0.000 1.048 76 R CB 1.070 31.300 30.300 -0.118 0.000 0.983 76 R HN 0.482 nan 8.270 nan 0.000 0.450 77 P HA 0.207 nan 4.420 nan 0.000 0.337 77 P C -0.598 176.215 177.300 -0.811 0.000 1.340 77 P CA -0.256 62.221 63.100 -1.037 0.000 0.764 77 P CB 0.518 31.691 31.700 -0.878 0.000 1.718 78 T N -0.591 113.425 114.554 -0.898 0.000 2.907 78 T HA 0.283 4.633 4.350 0.000 0.000 0.292 78 T C 0.204 174.771 174.700 -0.222 0.000 1.043 78 T CA -0.562 61.332 62.100 -0.342 0.000 1.003 78 T CB 1.038 69.864 68.868 -0.071 0.000 1.084 78 T HN 0.156 nan 8.240 nan 0.000 0.483 79 R N 2.503 122.936 120.500 -0.111 0.000 4.510 79 R HA 0.059 4.399 4.340 0.000 0.000 0.170 79 R C -0.174 176.101 176.300 -0.041 0.000 1.906 79 R CA 0.090 56.147 56.100 -0.072 0.000 1.492 79 R CB -1.032 29.242 30.300 -0.043 0.000 1.383 79 R HN 0.590 nan 8.270 nan 0.000 0.823 80 T N 0.794 115.320 114.554 -0.046 0.000 2.834 80 T HA 0.045 4.395 4.350 0.000 0.000 0.298 80 T C 0.448 175.139 174.700 -0.013 0.000 0.966 80 T CA -0.554 61.550 62.100 0.007 0.000 1.141 80 T CB 1.353 70.266 68.868 0.076 0.000 0.905 80 T HN 0.309 nan 8.240 nan 0.000 0.535 81 E N 1.531 121.724 120.200 -0.011 0.000 2.552 81 E HA 0.047 4.397 4.350 0.000 0.000 0.269 81 E C 0.435 176.999 176.600 -0.060 0.000 1.287 81 E CA 0.189 56.573 56.400 -0.026 0.000 1.120 81 E CB 0.337 30.027 29.700 -0.017 0.000 1.010 81 E HN 0.647 nan 8.360 nan 0.000 0.489 82 K N 1.377 121.741 120.400 -0.059 0.000 2.218 82 K HA 0.076 4.396 4.320 0.000 0.000 0.276 82 K C 0.236 176.756 176.600 -0.133 0.000 1.022 82 K CA 0.481 56.712 56.287 -0.094 0.000 0.946 82 K CB 1.109 33.582 32.500 -0.044 0.000 1.000 82 K HN 0.554 nan 8.250 nan 0.000 0.468 83 D N 0.421 120.646 120.400 -0.292 0.000 2.462 83 D HA -0.180 4.460 4.640 0.000 0.000 0.172 83 D C -0.614 175.556 176.300 -0.217 0.000 1.218 83 D CA 1.297 55.136 54.000 -0.268 0.000 1.131 83 D CB -0.195 40.634 40.800 0.048 0.000 1.155 83 D HN 0.538 nan 8.370 nan 0.000 0.443 84 K N 1.137 121.437 120.400 -0.167 0.000 2.249 84 K HA 0.429 4.749 4.320 0.000 0.000 0.280 84 K C -0.384 176.189 176.600 -0.045 0.000 1.033 84 K CA -0.177 56.078 56.287 -0.053 0.000 0.946 84 K CB 1.490 33.980 32.500 -0.017 0.000 1.005 84 K HN 0.153 nan 8.250 nan 0.000 0.469 85 S N 2.740 118.481 115.700 0.068 0.000 2.565 85 S HA 0.583 5.053 4.470 0.000 0.000 0.290 85 S C -0.518 174.169 174.600 0.145 0.000 1.150 85 S CA -0.859 57.425 58.200 0.140 0.000 1.058 85 S CB 0.858 64.153 63.200 0.159 0.000 1.032 85 S HN 0.478 nan 8.310 nan 0.000 0.510 86 F N 0.761 120.728 119.950 0.028 0.000 2.546 86 F HA 0.799 5.326 4.527 -0.000 0.000 0.320 86 F C 0.031 175.839 175.800 0.013 0.000 1.076 86 F CA -0.169 57.835 58.000 0.008 0.000 0.928 86 F CB 1.470 40.470 39.000 0.000 0.000 1.189 86 F HN 0.808 nan 8.300 nan 0.000 0.465 87 G N 3.892 112.036 108.800 -1.092 0.000 2.690 87 G HA2 0.506 4.466 3.960 0.000 0.000 0.293 87 G HA3 0.506 4.466 3.960 0.000 0.000 0.293 87 G C -2.425 171.896 174.900 -0.965 0.000 1.399 87 G CA -0.632 43.992 45.100 -0.793 0.000 0.890 87 G HN 0.618 nan 8.290 nan 0.000 0.485 88 Q N 0.402 119.911 119.800 -0.485 0.000 2.289 88 Q HA 0.325 4.665 4.340 0.000 0.000 0.270 88 Q C -0.316 175.607 176.000 -0.129 0.000 1.038 88 Q CA -0.652 54.984 55.803 -0.277 0.000 0.812 88 Q CB 2.695 31.371 28.738 -0.103 0.000 1.300 88 Q HN 0.635 nan 8.270 nan 0.000 0.427 89 R N 1.274 121.717 120.500 -0.095 0.000 2.707 89 R HA 0.273 4.613 4.340 0.000 0.000 0.270 89 R C 0.091 176.380 176.300 -0.017 0.000 1.083 89 R CA -0.574 55.496 56.100 -0.050 0.000 1.182 89 R CB 0.583 30.855 30.300 -0.047 0.000 1.084 89 R HN 0.433 nan 8.270 nan 0.000 0.528 90 L N 4.404 125.633 121.223 0.009 0.000 2.462 90 L HA 0.125 4.465 4.340 0.000 0.000 0.283 90 L C 0.293 177.175 176.870 0.020 0.000 1.166 90 L CA 0.270 55.125 54.840 0.025 0.000 0.964 90 L CB -0.469 41.627 42.059 0.062 0.000 1.294 90 L HN 0.480 nan 8.230 nan 0.000 0.449 91 I N 1.640 122.219 120.570 0.014 0.000 2.227 91 I HA 0.212 4.382 4.170 0.000 0.000 0.297 91 I C 0.511 176.639 176.117 0.019 0.000 1.173 91 I CA -0.587 60.720 61.300 0.012 0.000 1.356 91 I CB -0.436 37.569 38.000 0.008 0.000 1.485 91 I HN 0.194 nan 8.210 nan 0.000 0.604 92 I N 6.938 127.521 120.570 0.021 0.000 2.845 92 I HA 0.044 4.214 4.170 0.000 0.000 0.296 92 I C -1.480 174.651 176.117 0.024 0.000 1.216 92 I CA -0.931 60.384 61.300 0.025 0.000 1.438 92 I CB -0.658 37.353 38.000 0.018 0.000 1.342 92 I HN 0.437 nan 8.210 nan 0.000 0.577 93 P HA 0.023 nan 4.420 nan 0.000 0.274 93 P C 1.106 178.425 177.300 0.031 0.000 1.246 93 P CA -0.416 62.703 63.100 0.032 0.000 0.795 93 P CB 0.886 32.611 31.700 0.042 0.000 1.006 94 V N -1.293 118.637 119.914 0.027 0.000 2.370 94 V HA -0.164 3.956 4.120 0.000 0.000 0.252 94 V C -0.745 175.372 176.094 0.039 0.000 1.068 94 V CA 2.164 64.479 62.300 0.025 0.000 1.061 94 V CB -2.875 28.960 31.823 0.020 0.000 0.656 94 V HN 0.472 nan 8.190 nan 0.000 0.455 95 P HA 0.135 nan 4.420 nan 0.000 0.234 95 P C 1.709 179.092 177.300 0.139 0.000 1.175 95 P CA 1.483 64.633 63.100 0.084 0.000 0.801 95 P CB 0.102 31.842 31.700 0.067 0.000 0.891 96 V N -1.005 118.969 119.914 0.101 0.000 2.492 96 V HA -0.061 4.059 4.120 0.000 0.000 0.241 96 V C 2.444 178.615 176.094 0.128 0.000 1.041 96 V CA 1.398 63.762 62.300 0.107 0.000 1.057 96 V CB -2.081 29.746 31.823 0.007 0.000 0.711 96 V HN 0.188 nan 8.190 nan 0.000 0.468 97 S N 0.735 116.468 115.700 0.055 0.000 2.535 97 S HA -0.257 4.213 4.470 0.000 0.000 0.259 97 S C 1.404 175.996 174.600 -0.013 0.000 0.977 97 S CA 1.807 60.019 58.200 0.019 0.000 0.962 97 S CB -0.752 62.452 63.200 0.006 0.000 0.742 97 S HN 0.665 nan 8.310 nan 0.000 0.530 98 E N 0.096 120.290 120.200 -0.011 0.000 2.465 98 E HA 0.196 4.546 4.350 0.000 0.000 0.191 98 E C -0.784 175.430 176.600 -0.643 0.000 1.053 98 E CA 0.137 56.370 56.400 -0.278 0.000 0.869 98 E CB 0.015 29.511 29.700 -0.342 0.000 0.977 98 E HN 0.847 nan 8.360 nan 0.000 0.483 99 Y N -0.290 119.981 120.300 -0.050 0.000 2.501 99 Y HA 0.231 4.781 4.550 0.000 0.000 0.331 99 Y C -1.672 174.194 175.900 -0.057 0.000 0.950 99 Y CA -2.124 55.946 58.100 -0.049 0.000 1.120 99 Y CB 0.993 39.417 38.460 -0.059 0.000 1.154 99 Y HN -0.047 nan 8.280 nan 0.000 0.630 100 P HA -0.212 nan 4.420 nan 0.000 0.223 100 P C 0.727 178.042 177.300 0.025 0.000 1.140 100 P CA 1.428 64.535 63.100 0.012 0.000 0.783 100 P CB 0.450 32.142 31.700 -0.013 0.000 0.759 101 K N -1.013 119.415 120.400 0.047 0.000 2.393 101 K HA 0.083 4.403 4.320 0.000 0.000 0.193 101 K C 0.795 177.425 176.600 0.049 0.000 1.026 101 K CA -0.014 56.301 56.287 0.047 0.000 1.064 101 K CB 0.161 32.691 32.500 0.051 0.000 0.833 101 K HN 0.041 nan 8.250 nan 0.000 0.521 102 K N 1.924 122.350 120.400 0.043 0.000 2.295 102 K HA 0.095 4.415 4.320 0.000 0.000 0.270 102 K C -0.144 176.449 176.600 -0.013 0.000 1.011 102 K CA -0.018 56.270 56.287 0.002 0.000 0.953 102 K CB 0.615 33.071 32.500 -0.074 0.000 0.956 102 K HN -0.283 nan 8.250 nan 0.000 0.477 103 K N 0.840 121.241 120.400 0.002 0.000 2.118 103 K HA 0.401 4.721 4.320 0.000 0.000 0.267 103 K C -1.139 175.432 176.600 -0.048 0.000 0.991 103 K CA -0.516 55.778 56.287 0.012 0.000 0.916 103 K CB 1.130 33.674 32.500 0.074 0.000 1.041 103 K HN 0.272 nan 8.250 nan 0.000 0.455 104 V N 3.208 123.117 119.914 -0.009 0.000 2.513 104 V HA 0.251 4.371 4.120 0.000 0.000 0.299 104 V C 0.473 176.574 176.094 0.013 0.000 1.035 104 V CA -0.381 61.908 62.300 -0.018 0.000 0.889 104 V CB 1.616 33.452 31.823 0.021 0.000 0.988 104 V HN 0.990 nan 8.190 nan 0.000 0.440 105 S N 1.785 117.486 115.700 0.001 0.000 2.346 105 S HA 0.131 4.601 4.470 0.000 0.000 0.204 105 S C 0.603 175.256 174.600 0.088 0.000 1.008 105 S CA 0.148 58.419 58.200 0.118 0.000 0.925 105 S CB 0.131 63.490 63.200 0.266 0.000 0.903 105 S HN 0.693 nan 8.310 nan 0.000 0.537 106 c N 0.580 119.225 118.600 0.075 0.000 2.967 106 c HA 0.950 5.520 4.570 0.000 0.000 0.372 106 c C -0.248 173.875 174.090 0.056 0.000 1.455 106 c CA -0.731 55.641 56.329 0.071 0.000 1.638 106 c CB 1.466 44.018 42.510 0.070 0.000 2.096 106 c HN 0.479 nan 8.230 nan 0.000 0.466 107 V N 2.029 121.994 119.914 0.085 0.000 2.777 107 V HA 0.373 4.493 4.120 0.000 0.000 0.267 107 V C -0.763 175.429 176.094 0.163 0.000 1.031 107 V CA -0.000 62.347 62.300 0.078 0.000 0.921 107 V CB 1.032 32.856 31.823 0.003 0.000 1.055 107 V HN 1.077 nan 8.190 nan 0.000 0.485 108 Q N 4.461 124.321 119.800 0.100 0.000 2.256 108 Q HA 0.762 5.102 4.340 0.000 0.000 0.232 108 Q C -1.323 174.755 176.000 0.130 0.000 0.965 108 Q CA -0.371 55.500 55.803 0.113 0.000 0.908 108 Q CB 2.210 30.962 28.738 0.024 0.000 1.209 108 Q HN 1.129 nan 8.270 nan 0.000 0.489 109 V N 3.557 123.566 119.914 0.160 0.000 2.443 109 V HA 0.387 4.507 4.120 0.000 0.000 0.272 109 V C -1.027 175.147 176.094 0.134 0.000 1.002 109 V CA -0.628 61.764 62.300 0.153 0.000 0.840 109 V CB 1.055 32.998 31.823 0.201 0.000 1.042 109 V HN 0.923 nan 8.190 nan 0.000 0.446 110 R N 6.372 126.939 120.500 0.110 0.000 2.500 110 R HA 0.798 5.138 4.340 0.000 0.000 0.275 110 R C -1.409 174.967 176.300 0.126 0.000 1.051 110 R CA -0.562 55.599 56.100 0.101 0.000 1.088 110 R CB 1.520 31.849 30.300 0.049 0.000 1.063 110 R HN 0.731 nan 8.270 nan 0.000 0.511 111 L N 1.357 122.641 121.223 0.102 0.000 2.457 111 L HA 0.494 4.834 4.340 0.000 0.000 0.266 111 L C -1.151 175.719 176.870 -0.001 0.000 0.979 111 L CA -0.988 53.883 54.840 0.052 0.000 0.857 111 L CB 1.850 43.877 42.059 -0.053 0.000 1.213 111 L HN 0.533 nan 8.230 nan 0.000 0.418 112 N N 4.542 123.274 118.700 0.053 0.000 2.408 112 N HA 0.382 5.122 4.740 0.000 0.000 0.257 112 N C -2.526 172.957 175.510 -0.045 0.000 1.064 112 N CA -1.123 51.938 53.050 0.019 0.000 0.952 112 N CB 1.484 39.986 38.487 0.024 0.000 1.093 112 N HN 0.453 nan 8.380 nan 0.000 0.490 113 P HA 0.137 nan 4.420 nan 0.000 0.281 113 P C -0.243 177.049 177.300 -0.014 0.000 1.264 113 P CA -0.504 62.493 63.100 -0.172 0.000 0.824 113 P CB 0.979 32.519 31.700 -0.267 0.000 1.092 114 S N 0.300 116.001 115.700 0.002 0.000 2.646 114 S HA 0.398 4.868 4.470 0.000 0.000 0.276 114 S C -1.771 172.893 174.600 0.107 0.000 1.222 114 S CA -1.259 56.971 58.200 0.050 0.000 1.014 114 S CB 0.310 63.527 63.200 0.028 0.000 0.991 114 S HN 0.196 nan 8.310 nan 0.000 0.533 115 P HA -0.035 nan 4.420 nan 0.000 0.222 115 P C 1.060 178.420 177.300 0.100 0.000 1.147 115 P CA 1.006 64.172 63.100 0.111 0.000 0.790 115 P CB -0.003 31.744 31.700 0.078 0.000 0.780 116 K N -0.367 120.083 120.400 0.083 0.000 2.228 116 K HA -0.058 4.262 4.320 0.000 0.000 0.202 116 K C 0.722 177.373 176.600 0.084 0.000 1.051 116 K CA -0.119 56.207 56.287 0.065 0.000 0.960 116 K CB -0.819 31.710 32.500 0.048 0.000 0.743 116 K HN 0.049 nan 8.250 nan 0.000 0.458 117 F N 2.861 122.765 119.950 -0.077 0.000 2.548 117 F HA -0.191 4.336 4.527 0.000 0.000 0.403 117 F C 0.606 176.330 175.800 -0.126 0.000 1.004 117 F CA 0.601 58.508 58.000 -0.155 0.000 1.177 117 F CB 0.462 39.282 39.000 -0.300 0.000 0.974 117 F HN 0.411 nan 8.300 nan 0.000 0.541 118 N N 1.320 119.771 118.700 -0.416 0.000 2.559 118 N HA 0.067 4.807 4.740 0.000 0.000 0.247 118 N C -0.081 175.126 175.510 -0.506 0.000 1.063 118 N CA 0.217 53.005 53.050 -0.437 0.000 0.876 118 N CB -0.281 38.125 38.487 -0.135 0.000 1.608 118 N HN 0.417 nan 8.380 nan 0.000 0.467 119 S N 0.141 115.715 115.700 -0.210 0.000 2.586 119 S HA 0.203 4.673 4.470 0.000 0.000 0.256 119 S C 0.314 174.920 174.600 0.010 0.000 1.392 119 S CA 0.174 58.374 58.200 0.000 0.000 0.983 119 S CB -0.084 63.221 63.200 0.176 0.000 0.897 119 S HN 0.593 nan 8.310 nan 0.000 0.566 120 T N -1.508 113.147 114.554 0.167 0.000 2.824 120 T HA 0.689 5.039 4.350 0.000 0.000 0.282 120 T C -0.614 174.310 174.700 0.372 0.000 0.993 120 T CA -0.923 61.342 62.100 0.275 0.000 0.967 120 T CB 0.498 69.489 68.868 0.206 0.000 0.960 120 T HN 0.888 nan 8.240 nan 0.000 0.441 121 I N -1.644 119.210 120.570 0.473 0.000 2.994 121 I HA 0.900 5.070 4.170 0.000 0.000 0.306 121 I C -1.915 174.576 176.117 0.624 0.000 1.195 121 I CA -1.410 60.195 61.300 0.509 0.000 1.001 121 I CB 1.484 39.693 38.000 0.349 0.000 1.244 121 I HN 0.625 nan 8.210 nan 0.000 0.437 122 W N 3.870 125.342 121.300 0.287 0.000 2.570 122 W HA 0.850 5.510 4.660 0.000 0.000 0.337 122 W C -0.434 176.282 176.519 0.328 0.000 1.067 122 W CA -1.136 56.315 57.345 0.177 0.000 1.229 122 W CB 1.648 31.069 29.460 -0.065 0.000 1.355 122 W HN 0.561 nan 8.180 nan 0.000 0.555 123 V N 1.631 121.835 119.914 0.483 0.000 3.048 123 V HA 0.840 4.960 4.120 0.000 0.000 0.303 123 V C -0.846 175.526 176.094 0.463 0.000 1.214 123 V CA -0.250 62.341 62.300 0.485 0.000 0.984 123 V CB 1.808 33.828 31.823 0.329 0.000 1.054 123 V HN 0.653 nan 8.190 nan 0.000 0.430 124 S N 3.742 119.715 115.700 0.455 0.000 3.047 124 S HA 0.910 5.380 4.470 0.000 0.000 0.308 124 S C -2.291 172.389 174.600 0.134 0.000 1.245 124 S CA 0.160 58.590 58.200 0.384 0.000 1.109 124 S CB 1.362 64.870 63.200 0.513 0.000 1.417 124 S HN 2.454 nan 8.310 nan 0.000 0.555 125 L N 0.130 121.348 121.223 -0.009 0.000 2.948 125 L HA 0.732 5.072 4.340 0.000 0.000 0.248 125 L C -1.096 175.709 176.870 -0.109 0.000 0.977 125 L CA -0.483 54.283 54.840 -0.123 0.000 1.002 125 L CB 0.630 42.541 42.059 -0.247 0.000 1.519 125 L HN 0.988 nan 8.230 nan 0.000 0.422 126 R N 0.015 120.532 120.500 0.029 0.000 2.829 126 R HA 0.731 5.071 4.340 0.000 0.000 0.267 126 R C -0.505 175.957 176.300 0.270 0.000 1.051 126 R CA -0.708 55.499 56.100 0.177 0.000 0.927 126 R CB 2.120 32.482 30.300 0.104 0.000 1.292 126 R HN 0.948 nan 8.270 nan 0.000 0.445 127 R N 0.556 121.123 120.500 0.112 0.000 2.584 127 R HA 0.732 5.072 4.340 0.000 0.000 0.253 127 R C -0.221 175.987 176.300 -0.152 0.000 1.251 127 R CA -0.505 55.412 56.100 -0.305 0.000 1.129 127 R CB 0.034 29.948 30.300 -0.644 0.000 1.239 127 R HN 0.559 nan 8.270 nan 0.000 0.595 128 L N -4.560 116.550 121.223 -0.187 0.000 3.124 128 L HA 0.178 4.518 4.340 0.000 0.000 0.274 128 L C -2.331 174.472 176.870 -0.112 0.000 0.902 128 L CA -1.205 53.563 54.840 -0.120 0.000 1.079 128 L CB 0.719 42.724 42.059 -0.088 0.000 1.656 128 L HN 0.733 nan 8.230 nan 0.000 0.382 129 D N -0.400 119.948 120.400 -0.087 0.000 2.375 129 D HA 0.337 4.977 4.640 0.000 0.000 0.247 129 D C -0.019 176.239 176.300 -0.070 0.000 1.061 129 D CA -0.465 53.490 54.000 -0.075 0.000 0.834 129 D CB 2.059 42.821 40.800 -0.063 0.000 1.247 129 D HN 0.730 nan 8.370 nan 0.000 0.489 130 E N 0.485 120.645 120.200 -0.067 0.000 2.279 130 E HA -0.304 4.046 4.350 0.000 0.000 0.205 130 E C 2.014 178.577 176.600 -0.061 0.000 1.028 130 E CA 2.074 58.435 56.400 -0.065 0.000 0.830 130 E CB -0.791 28.875 29.700 -0.057 0.000 0.736 130 E HN 0.748 nan 8.360 nan 0.000 0.478 131 T N -0.849 113.671 114.554 -0.056 0.000 2.699 131 T HA -0.182 4.168 4.350 0.000 0.000 0.268 131 T C 1.027 175.693 174.700 -0.056 0.000 1.036 131 T CA 1.542 63.611 62.100 -0.051 0.000 1.147 131 T CB -1.092 67.748 68.868 -0.046 0.000 0.862 131 T HN 0.266 nan 8.240 nan 0.000 0.446 132 T N 2.779 117.296 114.554 -0.063 0.000 2.870 132 T HA 0.525 4.875 4.350 0.000 0.000 0.300 132 T C -0.287 174.366 174.700 -0.079 0.000 0.989 132 T CA -0.858 61.200 62.100 -0.069 0.000 1.139 132 T CB 0.882 69.706 68.868 -0.072 0.000 0.920 132 T HN 0.170 nan 8.240 nan 0.000 0.537 133 L N 4.178 125.351 121.223 -0.083 0.000 2.362 133 L HA 0.342 4.682 4.340 0.000 0.000 0.275 133 L C 0.816 177.619 176.870 -0.110 0.000 0.998 133 L CA -0.990 53.796 54.840 -0.090 0.000 0.820 133 L CB 1.817 43.831 42.059 -0.075 0.000 1.270 133 L HN 0.847 nan 8.230 nan 0.000 0.415 134 L N 1.514 122.665 121.223 -0.120 0.000 5.009 134 L HA 0.035 4.375 4.340 0.000 0.000 0.250 134 L C 0.814 177.600 176.870 -0.141 0.000 1.560 134 L CA 0.164 54.920 54.840 -0.141 0.000 0.930 134 L CB -1.183 40.800 42.059 -0.127 0.000 1.457 134 L HN 0.634 nan 8.230 nan 0.000 0.414 135 T N -1.485 112.976 114.554 -0.155 0.000 2.907 135 T HA 0.178 4.529 4.350 0.000 0.000 0.298 135 T C 1.436 175.971 174.700 -0.275 0.000 1.017 135 T CA 0.265 62.269 62.100 -0.160 0.000 1.118 135 T CB 1.333 70.118 68.868 -0.137 0.000 0.948 135 T HN 0.566 nan 8.240 nan 0.000 0.531 136 S N 3.375 118.914 115.700 -0.269 0.000 2.393 136 S HA -0.297 4.173 4.470 0.000 0.000 0.235 136 S C 1.856 175.773 174.600 -1.139 0.000 1.061 136 S CA 2.423 60.300 58.200 -0.539 0.000 1.129 136 S CB -0.649 62.418 63.200 -0.222 0.000 1.011 136 S HN 1.009 nan 8.310 nan 0.000 0.436 137 E N 1.770 121.580 120.200 -0.651 0.000 2.070 137 E HA -0.233 4.117 4.350 0.000 0.000 0.197 137 E C 1.669 178.024 176.600 -0.409 0.000 1.004 137 E CA 1.899 58.013 56.400 -0.477 0.000 0.805 137 E CB -0.780 28.820 29.700 -0.168 0.000 0.744 137 E HN 0.649 nan 8.360 nan 0.000 0.451 138 N N 0.002 118.506 118.700 -0.326 0.000 2.069 138 N HA -0.181 4.559 4.740 0.000 0.000 0.191 138 N C 1.706 177.050 175.510 -0.277 0.000 1.031 138 N CA 1.873 54.785 53.050 -0.230 0.000 0.852 138 N CB 0.024 38.399 38.487 -0.186 0.000 1.018 138 N HN 0.094 nan 8.380 nan 0.000 0.423 139 V N 1.121 120.776 119.914 -0.433 0.000 2.220 139 V HA -0.337 3.783 4.120 0.000 0.000 0.250 139 V C 1.768 177.694 176.094 -0.280 0.000 1.056 139 V CA 2.007 64.014 62.300 -0.489 0.000 1.016 139 V CB -1.277 30.204 31.823 -0.570 0.000 0.639 139 V HN 0.331 nan 8.190 nan 0.000 0.446 140 F N 0.643 120.499 119.950 -0.156 0.000 2.063 140 F HA -0.341 4.186 4.527 -0.000 0.000 0.298 140 F C 2.649 178.481 175.800 0.054 0.000 1.109 140 F CA 1.989 59.994 58.000 0.009 0.000 1.212 140 F CB -0.656 38.312 39.000 -0.053 0.000 0.973 140 F HN 0.092 nan 8.300 nan 0.000 0.480 141 K N 0.711 121.206 120.400 0.159 0.000 2.090 141 K HA -0.261 4.059 4.320 0.000 0.000 0.218 141 K C 1.763 178.430 176.600 0.111 0.000 1.055 141 K CA 2.319 58.665 56.287 0.098 0.000 0.941 141 K CB -0.250 32.260 32.500 0.016 0.000 0.722 141 K HN 0.155 nan 8.250 nan 0.000 0.458 142 L N -0.679 120.588 121.223 0.074 0.000 2.068 142 L HA -0.027 4.313 4.340 0.000 0.000 0.204 142 L C 2.436 179.453 176.870 0.245 0.000 1.076 142 L CA 1.357 56.256 54.840 0.099 0.000 0.753 142 L CB -2.057 40.008 42.059 0.011 0.000 0.910 142 L HN 0.080 nan 8.230 nan 0.000 0.439 143 F N 2.068 122.110 119.950 0.153 0.000 2.085 143 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 143 F C 1.968 177.877 175.800 0.182 0.000 1.096 143 F CA 1.508 59.634 58.000 0.209 0.000 1.227 143 F CB -1.364 37.800 39.000 0.272 0.000 0.983 143 F HN 0.254 nan 8.300 nan 0.000 0.482 144 T N -1.664 113.104 114.554 0.356 0.000 3.591 144 T HA 0.289 4.639 4.350 0.000 0.000 0.232 144 T C -0.427 174.369 174.700 0.160 0.000 1.116 144 T CA -0.513 61.718 62.100 0.218 0.000 1.063 144 T CB -0.093 68.883 68.868 0.179 0.000 1.227 144 T HN -0.130 nan 8.240 nan 0.000 0.685 145 D N 0.517 121.015 120.400 0.163 0.000 2.493 145 D HA 0.513 5.153 4.640 0.000 0.000 0.239 145 D C 1.138 177.505 176.300 0.110 0.000 1.049 145 D CA -0.838 53.236 54.000 0.124 0.000 1.008 145 D CB 1.338 42.215 40.800 0.127 0.000 1.398 145 D HN 0.252 nan 8.370 nan 0.000 0.513 146 G N 0.085 108.938 108.800 0.089 0.000 3.135 146 G HA2 0.175 4.135 3.960 0.000 0.000 0.208 146 G HA3 0.175 4.135 3.960 0.000 0.000 0.208 146 G C -0.196 174.760 174.900 0.094 0.000 1.212 146 G CA 0.325 45.472 45.100 0.078 0.000 0.928 146 G HN 0.131 nan 8.290 nan 0.000 0.500 147 L N 0.121 121.419 121.223 0.124 0.000 2.406 147 L HA 0.628 4.968 4.340 0.000 0.000 0.270 147 L C 0.828 177.820 176.870 0.204 0.000 0.982 147 L CA -1.296 53.639 54.840 0.158 0.000 0.843 147 L CB -0.095 42.065 42.059 0.168 0.000 1.225 147 L HN 0.184 nan 8.230 nan 0.000 0.412 148 A N 2.761 125.690 122.820 0.181 0.000 2.958 148 A HA 0.060 4.380 4.320 0.000 0.000 1.020 148 A C 0.340 178.055 177.584 0.218 0.000 2.032 148 A CA 0.956 53.093 52.037 0.167 0.000 3.057 148 A CB -0.228 18.875 19.000 0.171 0.000 1.602 148 A HN 1.110 nan 8.150 nan 0.000 0.899 149 V N -1.808 118.200 119.914 0.158 0.000 2.532 149 V HA 0.335 4.455 4.120 0.000 0.000 0.261 149 V C -0.847 175.244 176.094 -0.005 0.000 1.805 149 V CA -0.006 62.382 62.300 0.147 0.000 0.792 149 V CB 0.861 32.737 31.823 0.088 0.000 1.343 149 V HN 1.974 nan 8.190 nan 0.000 0.443 150 L N 6.292 127.536 121.223 0.035 0.000 2.319 150 L HA 0.954 5.294 4.340 0.000 0.000 0.267 150 L C -0.991 175.823 176.870 -0.093 0.000 1.011 150 L CA -0.366 54.454 54.840 -0.034 0.000 0.818 150 L CB 1.992 44.091 42.059 0.066 0.000 1.316 150 L HN 0.647 nan 8.230 nan 0.000 0.432 151 I N 1.671 122.145 120.570 -0.159 0.000 2.499 151 I HA 0.374 4.544 4.170 0.000 0.000 0.288 151 I C -1.771 174.358 176.117 0.019 0.000 1.048 151 I CA -0.588 60.601 61.300 -0.185 0.000 1.062 151 I CB 0.921 38.613 38.000 -0.512 0.000 1.238 151 I HN 0.800 nan 8.210 nan 0.000 0.426 152 Y N 6.469 126.816 120.300 0.079 0.000 2.426 152 Y HA 0.460 5.010 4.550 -0.000 0.000 0.325 152 Y C -0.240 175.824 175.900 0.273 0.000 0.989 152 Y CA -0.460 57.737 58.100 0.163 0.000 1.284 152 Y CB 1.271 39.834 38.460 0.170 0.000 1.104 152 Y HN 0.781 nan 8.280 nan 0.000 0.481 153 Q N 3.075 123.084 119.800 0.348 0.000 2.348 153 Q HA 0.445 4.785 4.340 0.000 0.000 0.271 153 Q C -1.703 174.478 176.000 0.302 0.000 1.067 153 Q CA -1.120 54.861 55.803 0.297 0.000 0.839 153 Q CB 2.005 30.832 28.738 0.150 0.000 1.354 153 Q HN 0.596 nan 8.270 nan 0.000 0.447 154 H N 0.801 119.831 119.070 -0.067 0.000 2.519 154 H HA 0.568 5.124 4.556 -0.000 0.000 0.316 154 H C -0.863 174.407 175.328 -0.096 0.000 1.065 154 H CA -0.411 55.570 56.048 -0.111 0.000 1.264 154 H CB 1.365 30.952 29.762 -0.291 0.000 1.413 154 H HN 0.562 nan 8.280 nan 0.000 0.465 155 V N 2.697 122.556 119.914 -0.091 0.000 3.049 155 V HA 0.474 4.594 4.120 0.000 0.000 0.309 155 V C -2.646 173.366 176.094 -0.137 0.000 1.148 155 V CA -2.492 59.753 62.300 -0.092 0.000 0.990 155 V CB 2.256 34.041 31.823 -0.064 0.000 1.039 155 V HN 0.528 nan 8.190 nan 0.000 0.430 156 P HA 0.310 nan 4.420 nan 0.000 0.244 156 P C -0.266 176.982 177.300 -0.088 0.000 1.769 156 P CA 0.210 63.252 63.100 -0.097 0.000 1.102 156 P CB -0.407 31.252 31.700 -0.068 0.000 1.937 157 T N -1.068 113.421 114.554 -0.108 0.000 3.313 157 T HA 0.540 4.890 4.350 0.000 0.000 0.333 157 T C 0.646 175.280 174.700 -0.110 0.000 0.904 157 T CA -0.074 61.969 62.100 -0.095 0.000 1.079 157 T CB 0.743 69.559 68.868 -0.088 0.000 1.017 157 T HN 0.402 nan 8.240 nan 0.000 0.471 158 G N 4.036 112.780 108.800 -0.092 0.000 2.685 158 G HA2 -0.252 3.708 3.960 0.000 0.000 0.329 158 G HA3 -0.252 3.708 3.960 0.000 0.000 0.329 158 G C 0.009 174.822 174.900 -0.145 0.000 1.271 158 G CA 0.523 45.568 45.100 -0.093 0.000 1.003 158 G HN 0.942 nan 8.290 nan 0.000 0.549 159 I N 0.465 120.925 120.570 -0.183 0.000 2.947 159 I HA 0.572 4.742 4.170 0.000 0.000 0.314 159 I C 0.214 176.132 176.117 -0.330 0.000 1.028 159 I CA -0.616 60.485 61.300 -0.332 0.000 1.077 159 I CB 1.714 39.414 38.000 -0.500 0.000 1.274 159 I HN 0.592 nan 8.210 nan 0.000 0.485 160 Q N 4.175 123.725 119.800 -0.417 0.000 2.205 160 Q HA 0.461 4.801 4.340 0.000 0.000 0.249 160 Q C -2.149 173.639 176.000 -0.353 0.000 0.948 160 Q CA -1.482 54.122 55.803 -0.333 0.000 0.895 160 Q CB 0.555 29.152 28.738 -0.235 0.000 1.249 160 Q HN 0.317 nan 8.270 nan 0.000 0.458 161 P HA -0.115 nan 4.420 nan 0.000 0.272 161 P C -0.689 176.451 177.300 -0.267 0.000 1.225 161 P CA -0.031 62.857 63.100 -0.354 0.000 0.800 161 P CB 0.228 31.648 31.700 -0.465 0.000 0.894 162 N N 1.248 119.877 118.700 -0.119 0.000 2.482 162 N HA -0.023 4.717 4.740 0.000 0.000 0.260 162 N C 0.593 176.146 175.510 0.072 0.000 1.236 162 N CA -0.328 52.736 53.050 0.023 0.000 0.938 162 N CB -0.231 38.269 38.487 0.023 0.000 1.128 162 N HN 0.382 nan 8.380 nan 0.000 0.448 163 N N -0.448 118.388 118.700 0.227 0.000 2.282 163 N HA -0.042 4.698 4.740 0.000 0.000 0.185 163 N C -0.529 175.107 175.510 0.210 0.000 1.099 163 N CA 0.146 53.422 53.050 0.378 0.000 0.878 163 N CB 0.384 39.104 38.487 0.389 0.000 0.993 163 N HN 0.598 nan 8.380 nan 0.000 0.481 164 K N 1.030 121.510 120.400 0.133 0.000 2.110 164 K HA 0.504 4.824 4.320 0.000 0.000 0.263 164 K C -0.459 176.171 176.600 0.050 0.000 0.975 164 K CA -0.539 55.800 56.287 0.086 0.000 0.895 164 K CB 1.876 34.406 32.500 0.050 0.000 1.060 164 K HN -0.135 nan 8.250 nan 0.000 0.448 165 I N 0.679 121.275 120.570 0.043 0.000 2.841 165 I HA 0.250 4.420 4.170 0.000 0.000 0.298 165 I C -0.514 175.567 176.117 -0.060 0.000 1.304 165 I CA -0.441 60.830 61.300 -0.048 0.000 1.019 165 I CB 1.933 39.927 38.000 -0.009 0.000 1.282 165 I HN 0.828 nan 8.210 nan 0.000 0.432 166 T N 3.957 118.357 114.554 -0.256 0.000 2.903 166 T HA 0.826 5.176 4.350 0.000 0.000 0.299 166 T C -1.729 172.716 174.700 -0.426 0.000 1.093 166 T CA -0.212 61.804 62.100 -0.139 0.000 1.002 166 T CB 1.245 70.082 68.868 -0.052 0.000 1.127 166 T HN 0.196 nan 8.240 nan 0.000 0.488 167 F N 1.874 121.814 119.950 -0.016 0.000 2.551 167 F HA 0.515 5.042 4.527 -0.000 0.000 0.316 167 F C 0.197 175.982 175.800 -0.025 0.000 1.089 167 F CA -1.156 56.830 58.000 -0.023 0.000 0.915 167 F CB 1.796 40.765 39.000 -0.051 0.000 1.186 167 F HN 0.495 nan 8.300 nan 0.000 0.456 168 D N 3.235 123.722 120.400 0.145 0.000 2.168 168 D HA 0.328 4.968 4.640 0.000 0.000 0.246 168 D C -0.005 176.351 176.300 0.093 0.000 1.050 168 D CA -0.319 53.738 54.000 0.096 0.000 0.857 168 D CB 1.444 42.284 40.800 0.067 0.000 1.169 168 D HN 0.516 nan 8.370 nan 0.000 0.453 169 M N 1.921 121.568 119.600 0.080 0.000 2.306 169 M HA 0.055 4.535 4.480 0.000 0.000 0.292 169 M C 1.580 177.935 176.300 0.092 0.000 1.018 169 M CA -0.242 55.106 55.300 0.081 0.000 1.007 169 M CB -0.054 32.581 32.600 0.058 0.000 1.510 169 M HN 0.124 nan 8.290 nan 0.000 0.537 170 S N 3.003 118.759 115.700 0.094 0.000 2.462 170 S HA -0.144 4.326 4.470 0.000 0.000 0.243 170 S C 1.451 176.102 174.600 0.084 0.000 1.003 170 S CA 2.123 60.382 58.200 0.099 0.000 0.970 170 S CB -0.293 62.963 63.200 0.094 0.000 0.762 170 S HN 0.687 nan 8.310 nan 0.000 0.510 171 N N -0.041 118.706 118.700 0.079 0.000 2.606 171 N HA 0.084 4.824 4.740 0.000 0.000 0.208 171 N C 1.401 176.955 175.510 0.075 0.000 1.046 171 N CA 0.543 53.635 53.050 0.070 0.000 0.891 171 N CB -0.938 37.586 38.487 0.061 0.000 1.344 171 N HN 0.161 nan 8.380 nan 0.000 0.437 172 V N 0.714 120.681 119.914 0.088 0.000 2.546 172 V HA 0.085 4.205 4.120 0.000 0.000 0.254 172 V C 0.782 176.932 176.094 0.093 0.000 1.076 172 V CA 1.783 64.141 62.300 0.098 0.000 1.087 172 V CB -1.464 30.442 31.823 0.139 0.000 0.674 172 V HN 0.739 nan 8.190 nan 0.000 0.470 173 G N -0.075 108.781 108.800 0.093 0.000 3.115 173 G HA2 0.214 4.174 3.960 0.000 0.000 0.291 173 G HA3 0.214 4.174 3.960 0.000 0.000 0.291 173 G C -0.354 174.606 174.900 0.099 0.000 1.012 173 G CA 0.000 45.152 45.100 0.086 0.000 0.929 173 G HN 1.768 nan 8.290 nan 0.000 0.413 174 A N 2.851 125.733 122.820 0.104 0.000 2.319 174 A HA 0.824 5.144 4.320 0.000 0.000 0.310 174 A C 0.222 177.855 177.584 0.082 0.000 1.152 174 A CA -0.520 51.590 52.037 0.122 0.000 0.783 174 A CB 1.060 20.155 19.000 0.159 0.000 1.184 174 A HN 0.682 nan 8.150 nan 0.000 0.474 175 E N 1.995 122.238 120.200 0.072 0.000 2.250 175 E HA 0.274 4.624 4.350 0.000 0.000 0.269 175 E C 0.496 177.117 176.600 0.036 0.000 1.018 175 E CA -0.997 55.428 56.400 0.042 0.000 0.873 175 E CB 0.825 30.546 29.700 0.035 0.000 1.134 175 E HN 0.522 nan 8.360 nan 0.000 0.403 176 I N 1.387 121.958 120.570 0.001 0.000 2.194 176 I HA -0.205 3.965 4.170 0.000 0.000 0.246 176 I C 2.224 178.350 176.117 0.015 0.000 1.093 176 I CA 1.701 62.993 61.300 -0.013 0.000 1.355 176 I CB -2.057 35.909 38.000 -0.057 0.000 1.046 176 I HN 0.799 nan 8.210 nan 0.000 0.413 177 G N 0.911 109.718 108.800 0.013 0.000 2.476 177 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 177 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 177 G C 1.252 176.163 174.900 0.019 0.000 1.164 177 G CA 1.111 46.216 45.100 0.008 0.000 0.768 177 G HN 0.335 nan 8.290 nan 0.000 0.560 178 D N 0.263 120.683 120.400 0.034 0.000 2.172 178 D HA -0.168 4.472 4.640 0.000 0.000 0.196 178 D C 2.451 178.809 176.300 0.095 0.000 0.999 178 D CA 1.017 55.042 54.000 0.043 0.000 0.856 178 D CB -0.257 40.596 40.800 0.088 0.000 0.934 178 D HN 0.129 nan 8.370 nan 0.000 0.453 179 M N 0.378 120.072 119.600 0.158 0.000 2.151 179 M HA -0.134 4.346 4.480 0.000 0.000 0.256 179 M C 2.447 178.837 176.300 0.151 0.000 1.072 179 M CA 1.917 57.349 55.300 0.219 0.000 1.090 179 M CB -1.566 31.098 32.600 0.108 0.000 1.294 179 M HN 0.157 nan 8.290 nan 0.000 0.415 180 G N -0.472 108.363 108.800 0.058 0.000 2.596 180 G HA2 -0.335 3.625 3.960 0.000 0.000 0.223 180 G HA3 -0.335 3.625 3.960 0.000 0.000 0.223 180 G C 1.685 176.579 174.900 -0.011 0.000 1.120 180 G CA 1.729 46.839 45.100 0.017 0.000 0.752 180 G HN 0.494 nan 8.290 nan 0.000 0.596 181 K N -0.618 119.747 120.400 -0.059 0.000 2.103 181 K HA -0.010 4.310 4.320 0.000 0.000 0.207 181 K C 0.906 177.398 176.600 -0.179 0.000 1.048 181 K CA 0.640 56.831 56.287 -0.161 0.000 0.930 181 K CB -0.226 32.106 32.500 -0.279 0.000 0.716 181 K HN 0.484 nan 8.250 nan 0.000 0.444 182 Y N -0.076 120.193 120.300 -0.051 0.000 2.220 182 Y HA 0.302 4.852 4.550 -0.000 0.000 0.347 182 Y C 0.210 176.062 175.900 -0.079 0.000 1.311 182 Y CA -0.325 57.734 58.100 -0.069 0.000 1.593 182 Y CB 0.785 39.200 38.460 -0.075 0.000 1.419 182 Y HN 0.049 nan 8.280 nan 0.000 0.614 183 A N 0.903 123.791 122.820 0.113 0.000 2.596 183 A HA 0.442 4.762 4.320 0.000 0.000 0.305 183 A C -1.918 175.647 177.584 -0.033 0.000 1.032 183 A CA -0.884 51.155 52.037 0.003 0.000 0.776 183 A CB 0.140 19.114 19.000 -0.043 0.000 1.253 183 A HN 0.678 nan 8.150 nan 0.000 0.402 184 L N 3.324 124.518 121.223 -0.048 0.000 2.399 184 L HA 0.925 5.265 4.340 0.000 0.000 0.266 184 L C 0.105 176.961 176.870 -0.024 0.000 1.114 184 L CA -0.322 54.499 54.840 -0.031 0.000 0.804 184 L CB 0.826 42.887 42.059 0.003 0.000 1.146 184 L HN 1.192 nan 8.230 nan 0.000 0.451 185 I N 2.304 122.900 120.570 0.044 0.000 3.239 185 I HA 0.860 5.030 4.170 0.000 0.000 0.314 185 I C -1.379 174.875 176.117 0.229 0.000 1.126 185 I CA -0.944 60.395 61.300 0.065 0.000 0.973 185 I CB 2.099 40.089 38.000 -0.017 0.000 1.252 185 I HN 0.559 nan 8.210 nan 0.000 0.463 186 V N 3.393 123.474 119.914 0.278 0.000 3.077 186 V HA 0.379 4.499 4.120 0.000 0.000 0.299 186 V C -1.757 174.593 176.094 0.427 0.000 1.276 186 V CA -0.591 61.945 62.300 0.394 0.000 0.993 186 V CB 1.934 33.963 31.823 0.342 0.000 1.076 186 V HN 0.835 nan 8.190 nan 0.000 0.434 187 Y N 1.852 122.374 120.300 0.371 0.000 2.329 187 Y HA 0.628 5.178 4.550 0.000 0.000 0.328 187 Y C 0.064 176.105 175.900 0.234 0.000 0.992 187 Y CA -0.325 57.949 58.100 0.289 0.000 1.151 187 Y CB 2.137 40.833 38.460 0.393 0.000 1.150 187 Y HN 0.639 nan 8.280 nan 0.000 0.450 188 S N 6.628 122.135 115.700 -0.320 0.000 2.494 188 S HA 0.115 4.585 4.470 0.000 0.000 0.312 188 S C 1.247 175.597 174.600 -0.417 0.000 1.121 188 S CA -0.281 57.800 58.200 -0.198 0.000 1.068 188 S CB 0.075 63.211 63.200 -0.106 0.000 1.141 188 S HN 0.933 nan 8.310 nan 0.000 0.527 189 K N 3.283 123.611 120.400 -0.119 0.000 2.147 189 K HA -0.088 4.232 4.320 0.000 0.000 0.205 189 K C 0.076 176.693 176.600 0.028 0.000 1.049 189 K CA 1.482 57.791 56.287 0.037 0.000 0.936 189 K CB 0.160 32.818 32.500 0.264 0.000 0.722 189 K HN 0.586 nan 8.250 nan 0.000 0.446 190 D N -0.320 120.103 120.400 0.038 0.000 3.600 190 D HA -0.040 4.600 4.640 0.000 0.000 0.192 190 D C -0.476 175.830 176.300 0.010 0.000 1.100 190 D CA -0.340 53.681 54.000 0.034 0.000 1.334 190 D CB -0.962 39.873 40.800 0.058 0.000 0.959 190 D HN 0.118 nan 8.370 nan 0.000 0.221 191 D N 0.680 121.092 120.400 0.020 0.000 2.515 191 D HA -0.016 4.624 4.640 0.000 0.000 0.232 191 D C -0.403 175.903 176.300 0.010 0.000 1.157 191 D CA 0.109 54.117 54.000 0.012 0.000 0.871 191 D CB 0.614 41.420 40.800 0.011 0.000 1.200 191 D HN -0.176 nan 8.370 nan 0.000 0.466 192 V N 5.051 124.965 119.914 -0.000 0.000 2.415 192 V HA 0.097 4.217 4.120 0.000 0.000 0.267 192 V C 0.586 176.683 176.094 0.006 0.000 1.042 192 V CA -0.446 61.848 62.300 -0.009 0.000 1.000 192 V CB -0.105 31.710 31.823 -0.013 0.000 1.015 192 V HN 0.556 nan 8.190 nan 0.000 0.478 193 L N 5.508 126.740 121.223 0.015 0.000 2.467 193 L HA 0.410 4.750 4.340 0.000 0.000 0.270 193 L C 0.288 177.144 176.870 -0.025 0.000 1.205 193 L CA 0.171 55.027 54.840 0.027 0.000 0.828 193 L CB 0.507 42.581 42.059 0.024 0.000 1.101 193 L HN 0.563 nan 8.230 nan 0.000 0.479 194 E N 2.832 123.016 120.200 -0.028 0.000 2.212 194 E HA 0.303 4.653 4.350 0.000 0.000 0.270 194 E C 0.561 177.100 176.600 -0.101 0.000 0.956 194 E CA -0.245 56.123 56.400 -0.054 0.000 0.825 194 E CB 1.684 31.367 29.700 -0.028 0.000 1.167 194 E HN 0.801 nan 8.360 nan 0.000 0.400 195 A N 1.739 124.487 122.820 -0.119 0.000 2.194 195 A HA -0.197 4.123 4.320 0.000 0.000 0.220 195 A C 1.178 178.685 177.584 -0.129 0.000 1.162 195 A CA 1.904 53.845 52.037 -0.160 0.000 0.674 195 A CB -0.492 18.430 19.000 -0.131 0.000 0.789 195 A HN 0.613 nan 8.150 nan 0.000 0.470 196 D N -1.672 118.676 120.400 -0.087 0.000 2.433 196 D HA 0.021 4.661 4.640 0.000 0.000 0.211 196 D C 0.977 177.248 176.300 -0.048 0.000 1.114 196 D CA 0.081 54.044 54.000 -0.062 0.000 0.837 196 D CB -0.366 40.413 40.800 -0.035 0.000 0.984 196 D HN 0.514 nan 8.370 nan 0.000 0.505 197 E N -0.217 119.949 120.200 -0.055 0.000 2.482 197 E HA 0.096 4.446 4.350 0.000 0.000 0.196 197 E C 0.550 177.075 176.600 -0.125 0.000 1.047 197 E CA 0.298 56.696 56.400 -0.003 0.000 0.869 197 E CB 0.166 29.915 29.700 0.081 0.000 0.836 197 E HN 0.348 nan 8.360 nan 0.000 0.520 198 M N -1.470 118.016 119.600 -0.190 0.000 2.918 198 M HA 0.211 4.691 4.480 0.000 0.000 0.272 198 M C -2.399 173.784 176.300 -0.194 0.000 1.082 198 M CA -0.508 54.635 55.300 -0.262 0.000 0.799 198 M CB 1.696 33.985 32.600 -0.518 0.000 1.659 198 M HN -0.290 nan 8.290 nan 0.000 0.533 199 V N 3.042 122.868 119.914 -0.147 0.000 2.668 199 V HA 0.661 4.781 4.120 0.000 0.000 0.304 199 V C -1.338 174.713 176.094 -0.072 0.000 1.071 199 V CA -0.468 61.764 62.300 -0.114 0.000 0.894 199 V CB 2.075 33.863 31.823 -0.058 0.000 1.008 199 V HN 0.766 nan 8.190 nan 0.000 0.425 200 I N 4.318 124.813 120.570 -0.126 0.000 2.493 200 I HA 0.562 4.732 4.170 0.000 0.000 0.298 200 I C -0.484 175.538 176.117 -0.159 0.000 0.998 200 I CA -0.392 60.890 61.300 -0.031 0.000 1.137 200 I CB 1.637 39.636 38.000 -0.003 0.000 1.310 200 I HN 0.563 nan 8.210 nan 0.000 0.445 201 H N 5.408 124.485 119.070 0.011 0.000 2.505 201 H HA 0.677 5.233 4.556 0.000 0.000 0.338 201 H C -1.092 174.255 175.328 0.031 0.000 1.057 201 H CA -0.570 55.492 56.048 0.024 0.000 1.202 201 H CB 1.210 30.984 29.762 0.021 0.000 1.466 201 H HN 0.276 nan 8.280 nan 0.000 0.499 202 I N 3.548 124.190 120.570 0.119 0.000 2.382 202 I HA 0.165 4.335 4.170 0.000 0.000 0.285 202 I C -0.404 175.765 176.117 0.085 0.000 1.007 202 I CA -0.600 60.752 61.300 0.088 0.000 1.142 202 I CB 1.115 39.149 38.000 0.057 0.000 1.289 202 I HN 0.515 nan 8.210 nan 0.000 0.453 203 D N 7.097 127.533 120.400 0.060 0.000 2.210 203 D HA 0.424 5.064 4.640 0.000 0.000 0.249 203 D C -0.326 176.005 176.300 0.052 0.000 1.062 203 D CA -0.194 53.827 54.000 0.034 0.000 0.891 203 D CB 2.419 43.148 40.800 -0.118 0.000 1.186 203 D HN 0.141 nan 8.370 nan 0.000 0.432 204 I N 1.537 122.177 120.570 0.116 0.000 2.437 204 I HA 0.160 4.330 4.170 0.000 0.000 0.279 204 I C 0.279 176.457 176.117 0.101 0.000 1.028 204 I CA -0.789 60.582 61.300 0.119 0.000 1.142 204 I CB 0.779 38.880 38.000 0.167 0.000 1.266 204 I HN 0.299 nan 8.210 nan 0.000 0.461 205 E N 6.642 126.867 120.200 0.042 0.000 2.316 205 E HA 0.380 4.730 4.350 0.000 0.000 0.275 205 E C -0.673 175.820 176.600 -0.178 0.000 1.029 205 E CA 0.417 56.795 56.400 -0.036 0.000 0.871 205 E CB 0.536 30.272 29.700 0.060 0.000 1.022 205 E HN 0.700 nan 8.360 nan 0.000 0.418 206 H N 0.246 119.088 119.070 -0.381 0.000 2.932 206 H HA 0.232 4.788 4.556 -0.000 0.000 0.307 206 H C -1.354 173.446 175.328 -0.880 0.000 1.391 206 H CA -1.127 54.506 56.048 -0.691 0.000 1.130 206 H CB 0.152 29.738 29.762 -0.293 0.000 1.836 206 H HN 0.412 nan 8.280 nan 0.000 0.522 207 Q N 1.144 120.722 119.800 -0.371 0.000 2.337 207 Q HA 0.234 4.574 4.340 0.000 0.000 0.270 207 Q C -0.321 175.821 176.000 0.237 0.000 1.002 207 Q CA -0.423 55.429 55.803 0.082 0.000 0.888 207 Q CB 1.043 29.885 28.738 0.174 0.000 1.222 207 Q HN 0.412 nan 8.270 nan 0.000 0.400 208 R N 1.702 122.311 120.500 0.181 0.000 2.583 208 R HA 0.078 4.418 4.340 0.000 0.000 0.274 208 R C 0.251 176.565 176.300 0.022 0.000 0.998 208 R CA 0.201 56.354 56.100 0.088 0.000 1.081 208 R CB 0.303 30.633 30.300 0.050 0.000 0.940 208 R HN 0.577 nan 8.270 nan 0.000 0.413 209 I N 4.020 124.565 120.570 -0.041 0.000 2.886 209 I HA 0.129 4.299 4.170 0.000 0.000 0.299 209 I C -1.479 174.513 176.117 -0.208 0.000 1.044 209 I CA -2.148 59.010 61.300 -0.238 0.000 1.310 209 I CB 0.833 38.639 38.000 -0.324 0.000 1.441 209 I HN 0.436 nan 8.210 nan 0.000 0.578 210 P HA -0.119 nan 4.420 nan 0.000 0.261 210 P C 0.445 177.700 177.300 -0.075 0.000 1.140 210 P CA 0.585 63.598 63.100 -0.145 0.000 0.757 210 P CB 0.295 31.921 31.700 -0.125 0.000 0.735 211 S N 2.728 118.405 115.700 -0.038 0.000 2.484 211 S HA -0.121 4.349 4.470 0.000 0.000 0.250 211 S C 1.034 175.626 174.600 -0.014 0.000 0.995 211 S CA 1.019 59.206 58.200 -0.021 0.000 0.967 211 S CB -0.861 62.334 63.200 -0.009 0.000 0.752 211 S HN 0.835 nan 8.310 nan 0.000 0.517 212 A N 0.495 123.309 122.820 -0.010 0.000 2.362 212 A HA -0.200 4.120 4.320 0.000 0.000 0.290 212 A C 1.526 179.114 177.584 0.006 0.000 1.441 212 A CA 0.740 52.779 52.037 0.004 0.000 0.743 212 A CB -2.072 16.928 19.000 0.001 0.000 1.125 212 A HN 0.386 nan 8.150 nan 0.000 0.378 213 S N -0.772 114.933 115.700 0.009 0.000 2.351 213 S HA -0.018 4.452 4.470 0.000 0.000 0.220 213 S C 1.184 175.789 174.600 0.009 0.000 1.035 213 S CA 1.929 60.134 58.200 0.008 0.000 1.031 213 S CB -0.034 63.172 63.200 0.010 0.000 0.928 213 S HN 1.008 nan 8.310 nan 0.000 0.433 214 T N 1.951 116.512 114.554 0.012 0.000 2.908 214 T HA 0.423 4.773 4.350 0.000 0.000 0.290 214 T C -0.372 174.336 174.700 0.012 0.000 1.034 214 T CA -0.715 61.391 62.100 0.011 0.000 1.010 214 T CB 1.307 70.181 68.868 0.011 0.000 1.068 214 T HN 0.049 nan 8.240 nan 0.000 0.481 215 L N 2.881 124.110 121.223 0.010 0.000 2.605 215 L HA 0.050 4.390 4.340 0.000 0.000 0.296 215 L C -1.393 175.484 176.870 0.012 0.000 1.255 215 L CA -0.590 54.256 54.840 0.010 0.000 0.879 215 L CB -0.526 41.538 42.059 0.008 0.000 1.124 215 L HN 0.550 nan 8.230 nan 0.000 0.507 216 P HA -0.064 nan 4.420 nan 0.000 0.273 216 P C 0.347 177.653 177.300 0.011 0.000 1.237 216 P CA -0.419 62.690 63.100 0.014 0.000 0.813 216 P CB 0.327 32.035 31.700 0.014 0.000 0.930 217 V N 0.000 119.920 119.914 0.011 0.000 2.409 217 V HA 0.000 4.120 4.120 0.000 0.000 0.244 217 V CA 0.000 62.305 62.300 0.008 0.000 1.235 217 V CB 0.000 31.827 31.823 0.006 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556