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 3lrx_1_D DATA FIRST_RESID 88 DATA SEQUENCE GPLGTPVPXE KFGKILAIGA YTGIVEVYPI AKAWQEIGND VTTLHVTFEP DATA SEQUENCE XVILKEELEK AVTRHIVEPV PLNPNQDFLA NXKNVSQRLK EKVRELLESE DATA SEQUENCE DWDLVFXVGP VGDQKQVFEV VKEYGVPXKV D 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 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.943 3.960 -0.028 0.000 0.244 88 G C 0.000 174.902 174.900 0.003 0.000 0.946 88 G CA 0.000 45.101 45.100 0.002 0.000 0.502 89 P HA 0.424 nan 4.420 nan 0.000 0.264 89 P C -0.727 176.576 177.300 0.005 0.000 1.193 89 P CA 0.339 63.443 63.100 0.006 0.000 0.763 89 P CB 0.873 32.578 31.700 0.007 0.000 0.810 90 L N 1.317 122.543 121.223 0.006 0.000 2.309 90 L HA 0.607 4.930 4.340 -0.028 0.000 0.261 90 L C 1.195 178.069 176.870 0.006 0.000 1.021 90 L CA -1.289 53.553 54.840 0.002 0.000 0.823 90 L CB 1.721 43.779 42.059 -0.003 0.000 1.366 90 L HN 0.436 nan 8.230 nan 0.000 0.423 91 G N -0.304 108.495 108.800 -0.001 0.000 2.699 91 G HA2 0.189 4.132 3.960 -0.028 0.000 0.246 91 G HA3 0.189 4.132 3.960 -0.028 0.000 0.246 91 G C -0.188 174.719 174.900 0.012 0.000 1.219 91 G CA -0.318 44.785 45.100 0.005 0.000 0.866 91 G HN 0.527 nan 8.290 nan 0.000 0.572 92 T N 3.040 117.619 114.554 0.041 0.000 2.792 92 T HA 0.223 4.556 4.350 -0.028 0.000 0.286 92 T C -1.749 172.950 174.700 -0.002 0.000 0.970 92 T CA -0.204 61.935 62.100 0.065 0.000 1.187 92 T CB 0.589 69.571 68.868 0.190 0.000 0.915 92 T HN 0.395 nan 8.240 nan 0.000 0.529 93 P HA 0.363 nan 4.420 nan 0.000 0.276 93 P C -0.749 176.535 177.300 -0.027 0.000 1.243 93 P CA -0.283 62.804 63.100 -0.021 0.000 0.768 93 P CB 1.006 32.709 31.700 0.005 0.000 0.856 94 V N 5.120 124.988 119.914 -0.076 0.000 2.925 94 V HA 0.491 4.594 4.120 -0.028 0.000 0.311 94 V C -1.962 174.169 176.094 0.062 0.000 1.104 94 V CA -1.778 60.493 62.300 -0.048 0.000 0.954 94 V CB 1.908 33.555 31.823 -0.292 0.000 1.022 94 V HN 0.633 nan 8.190 nan 0.000 0.427 98 K N 1.433 121.682 120.400 -0.251 0.000 2.206 98 K HA 0.249 4.552 4.320 -0.028 0.000 0.268 98 K C 0.012 176.473 176.600 -0.231 0.000 1.111 98 K CA -0.079 56.122 56.287 -0.143 0.000 0.955 98 K CB 0.060 32.508 32.500 -0.088 0.000 1.406 98 K HN 0.286 nan 8.250 nan 0.000 0.427 99 F N 0.802 120.638 119.950 -0.190 0.000 2.293 99 F HA -0.013 4.508 4.527 -0.009 0.000 0.297 99 F C 1.767 177.487 175.800 -0.134 0.000 1.089 99 F CA 0.923 58.814 58.000 -0.182 0.000 1.377 99 F CB 0.137 38.962 39.000 -0.291 0.000 1.051 99 F HN 0.773 nan 8.300 nan 0.000 0.511 100 G N -0.280 108.553 108.800 0.055 0.000 2.460 100 G HA2 -0.172 3.771 3.960 -0.028 0.000 0.208 100 G HA3 -0.172 3.771 3.960 -0.028 0.000 0.208 100 G C -0.528 174.367 174.900 -0.008 0.000 1.185 100 G CA -0.548 44.556 45.100 0.006 0.000 1.262 100 G HN 0.091 nan 8.290 nan 0.000 0.522 101 K N 1.146 121.533 120.400 -0.022 0.000 2.262 101 K HA 0.646 4.949 4.320 -0.028 0.000 0.282 101 K C -0.489 176.179 176.600 0.114 0.000 1.066 101 K CA -0.352 55.913 56.287 -0.036 0.000 0.901 101 K CB 0.107 32.471 32.500 -0.227 0.000 1.089 101 K HN 0.377 nan 8.250 nan 0.000 0.476 102 I N 4.882 125.543 120.570 0.151 0.000 2.509 102 I HA 0.232 4.385 4.170 -0.028 0.000 0.293 102 I C -0.872 175.453 176.117 0.346 0.000 1.020 102 I CA -1.272 60.116 61.300 0.147 0.000 1.088 102 I CB 1.765 39.661 38.000 -0.173 0.000 1.267 102 I HN 0.430 nan 8.210 nan 0.000 0.430 103 L N 6.533 127.885 121.223 0.214 0.000 2.283 103 L HA 0.625 4.948 4.340 -0.028 0.000 0.281 103 L C 0.057 176.963 176.870 0.060 0.000 1.033 103 L CA -0.228 54.611 54.840 -0.002 0.000 0.848 103 L CB 0.751 42.403 42.059 -0.678 0.000 1.226 103 L HN 0.677 nan 8.230 nan 0.000 0.429 104 A N 6.960 129.897 122.820 0.196 0.000 2.343 104 A HA 0.572 4.875 4.320 -0.028 0.000 0.305 104 A C -0.170 177.494 177.584 0.133 0.000 1.308 104 A CA -0.327 51.883 52.037 0.287 0.000 0.949 104 A CB -0.418 18.820 19.000 0.398 0.000 1.148 104 A HN 0.707 nan 8.150 nan 0.000 0.545 105 I N 2.524 123.107 120.570 0.021 0.000 2.359 105 I HA 0.490 4.643 4.170 -0.028 0.000 0.294 105 I C 0.790 176.867 176.117 -0.066 0.000 0.987 105 I CA -0.244 61.028 61.300 -0.047 0.000 1.225 105 I CB 1.985 39.917 38.000 -0.113 0.000 1.366 105 I HN 0.652 nan 8.210 nan 0.000 0.466 106 G N 4.913 113.705 108.800 -0.013 0.000 2.675 106 G HA2 0.649 4.592 3.960 -0.028 0.000 0.297 106 G HA3 0.649 4.592 3.960 -0.028 0.000 0.297 106 G C -0.739 174.184 174.900 0.038 0.000 1.399 106 G CA -0.376 44.715 45.100 -0.015 0.000 0.981 106 G HN 0.745 nan 8.290 nan 0.000 0.519 107 A N 2.716 125.531 122.820 -0.008 0.000 2.301 107 A HA 0.820 5.123 4.320 -0.028 0.000 0.298 107 A C 0.356 177.972 177.584 0.053 0.000 1.185 107 A CA -0.372 51.610 52.037 -0.092 0.000 0.830 107 A CB 0.162 19.096 19.000 -0.111 0.000 1.112 107 A HN 1.154 nan 8.150 nan 0.000 0.508 108 Y N 0.128 120.480 120.300 0.086 0.000 2.887 108 Y HA -0.434 4.099 4.550 -0.028 0.000 0.467 108 Y C 2.503 178.508 175.900 0.175 0.000 1.191 108 Y CA 2.145 60.314 58.100 0.115 0.000 2.539 108 Y CB -1.435 37.060 38.460 0.058 0.000 1.225 108 Y HN 0.906 nan 8.280 nan 0.000 0.630 109 T N -1.252 113.494 114.554 0.321 0.000 3.007 109 T HA 0.033 4.366 4.350 -0.028 0.000 0.270 109 T C 1.836 176.589 174.700 0.088 0.000 1.107 109 T CA 1.057 63.257 62.100 0.166 0.000 1.118 109 T CB -0.995 67.949 68.868 0.126 0.000 0.889 109 T HN 0.883 nan 8.240 nan 0.000 0.506 110 G N 1.581 110.441 108.800 0.102 0.000 2.485 110 G HA2 -0.179 3.764 3.960 -0.028 0.000 0.221 110 G HA3 -0.179 3.764 3.960 -0.028 0.000 0.221 110 G C 1.322 176.215 174.900 -0.013 0.000 1.115 110 G CA 0.793 45.916 45.100 0.039 0.000 0.751 110 G HN 0.533 nan 8.290 nan 0.000 0.567 111 I N 0.778 121.296 120.570 -0.086 0.000 2.423 111 I HA -0.139 4.014 4.170 -0.028 0.000 0.254 111 I C 2.675 178.738 176.117 -0.090 0.000 1.151 111 I CA 0.745 61.933 61.300 -0.187 0.000 1.421 111 I CB -0.056 37.546 38.000 -0.663 0.000 1.079 111 I HN 0.062 nan 8.210 nan 0.000 0.431 112 V N 0.337 120.218 119.914 -0.054 0.000 2.295 112 V HA -0.311 3.793 4.120 -0.028 0.000 0.246 112 V C 2.467 178.599 176.094 0.064 0.000 1.049 112 V CA 2.263 64.567 62.300 0.006 0.000 1.024 112 V CB -0.819 31.011 31.823 0.011 0.000 0.648 112 V HN 0.552 nan 8.190 nan 0.000 0.447 113 E N -0.393 119.835 120.200 0.046 0.000 2.152 113 E HA -0.165 4.168 4.350 -0.028 0.000 0.192 113 E C 2.196 178.839 176.600 0.071 0.000 0.983 113 E CA 1.149 57.581 56.400 0.053 0.000 0.818 113 E CB 0.123 29.853 29.700 0.050 0.000 0.758 113 E HN 0.393 nan 8.360 nan 0.000 0.467 114 V N 0.445 120.415 119.914 0.094 0.000 2.591 114 V HA -0.191 3.912 4.120 -0.028 0.000 0.249 114 V C 1.922 178.075 176.094 0.098 0.000 1.053 114 V CA 1.703 64.089 62.300 0.143 0.000 1.068 114 V CB -0.609 31.306 31.823 0.153 0.000 0.689 114 V HN 0.481 nan 8.190 nan 0.000 0.462 115 Y N 3.342 123.620 120.300 -0.036 0.000 2.002 115 Y HA -0.183 4.351 4.550 -0.027 0.000 0.268 115 Y C -0.068 175.794 175.900 -0.064 0.000 1.177 115 Y CA 2.875 60.940 58.100 -0.059 0.000 1.111 115 Y CB -2.118 36.295 38.460 -0.079 0.000 0.952 115 Y HN 0.344 nan 8.280 nan 0.000 0.491 116 P HA -0.192 nan 4.420 nan 0.000 0.216 116 P C 1.948 179.020 177.300 -0.380 0.000 1.150 116 P CA 2.378 65.173 63.100 -0.508 0.000 0.837 116 P CB -0.244 31.272 31.700 -0.306 0.000 0.786 117 I N 0.344 120.709 120.570 -0.341 0.000 2.142 117 I HA -0.243 3.910 4.170 -0.028 0.000 0.240 117 I C 2.742 178.545 176.117 -0.523 0.000 1.078 117 I CA 1.649 62.608 61.300 -0.569 0.000 1.343 117 I CB -1.041 36.551 38.000 -0.679 0.000 1.046 117 I HN -0.079 nan 8.210 nan 0.000 0.405 118 A N 0.804 123.502 122.820 -0.203 0.000 1.883 118 A HA -0.294 4.009 4.320 -0.028 0.000 0.217 118 A C 2.388 179.992 177.584 0.033 0.000 1.186 118 A CA 2.192 54.269 52.037 0.066 0.000 0.624 118 A CB -0.671 18.426 19.000 0.163 0.000 0.822 118 A HN 0.373 nan 8.150 nan 0.000 0.444 119 K N -0.383 119.955 120.400 -0.103 0.000 2.044 119 K HA -0.188 4.115 4.320 -0.028 0.000 0.210 119 K C 2.157 178.714 176.600 -0.073 0.000 1.049 119 K CA 1.588 57.804 56.287 -0.118 0.000 0.927 119 K CB -0.383 31.916 32.500 -0.335 0.000 0.713 119 K HN 0.388 nan 8.250 nan 0.000 0.443 120 A N 0.787 123.521 122.820 -0.143 0.000 1.858 120 A HA -0.175 4.128 4.320 -0.028 0.000 0.216 120 A C 1.913 179.537 177.584 0.066 0.000 1.190 120 A CA 1.418 53.399 52.037 -0.094 0.000 0.617 120 A CB -1.078 17.801 19.000 -0.203 0.000 0.827 120 A HN 0.563 nan 8.150 nan 0.000 0.443 121 W N -0.025 121.259 121.300 -0.027 0.000 2.325 121 W HA -0.203 4.443 4.660 -0.024 0.000 0.299 121 W C 2.476 179.012 176.519 0.027 0.000 1.215 121 W CA 1.711 59.065 57.345 0.014 0.000 1.244 121 W CB -1.074 28.392 29.460 0.010 0.000 1.140 121 W HN 0.591 nan 8.180 nan 0.000 0.523 122 Q N 0.745 120.696 119.800 0.253 0.000 2.050 122 Q HA -0.233 4.090 4.340 -0.028 0.000 0.202 122 Q C 2.061 178.125 176.000 0.106 0.000 0.980 122 Q CA 2.255 58.150 55.803 0.154 0.000 0.840 122 Q CB -0.512 28.300 28.738 0.123 0.000 0.898 122 Q HN 0.097 nan 8.270 nan 0.000 0.424 123 E N -0.322 119.929 120.200 0.085 0.000 2.153 123 E HA -0.146 4.187 4.350 -0.028 0.000 0.194 123 E C 1.317 177.954 176.600 0.061 0.000 0.988 123 E CA 1.006 57.439 56.400 0.054 0.000 0.811 123 E CB -0.307 29.409 29.700 0.025 0.000 0.746 123 E HN 0.467 nan 8.360 nan 0.000 0.466 124 I N -0.818 119.809 120.570 0.094 0.000 3.111 124 I HA 0.146 4.299 4.170 -0.028 0.000 0.272 124 I C 1.559 177.718 176.117 0.070 0.000 1.268 124 I CA 1.182 62.536 61.300 0.090 0.000 1.467 124 I CB 0.316 38.404 38.000 0.145 0.000 1.087 124 I HN 0.344 nan 8.210 nan 0.000 0.467 125 G N -0.394 108.449 108.800 0.073 0.000 2.198 125 G HA2 -0.185 3.758 3.960 -0.028 0.000 0.156 125 G HA3 -0.185 3.758 3.960 -0.028 0.000 0.156 125 G C 0.231 175.158 174.900 0.044 0.000 1.012 125 G CA -0.546 44.581 45.100 0.045 0.000 0.692 125 G HN 0.235 nan 8.290 nan 0.000 0.492 126 N N 0.768 119.512 118.700 0.074 0.000 2.515 126 N HA 0.412 5.135 4.740 -0.028 0.000 0.279 126 N C -1.147 174.398 175.510 0.058 0.000 1.164 126 N CA -0.145 52.938 53.050 0.055 0.000 0.982 126 N CB 1.553 40.072 38.487 0.054 0.000 1.170 126 N HN 0.164 nan 8.380 nan 0.000 0.474 127 D N 1.409 121.827 120.400 0.030 0.000 2.557 127 D HA 0.127 4.750 4.640 -0.028 0.000 0.236 127 D C -0.913 175.422 176.300 0.058 0.000 1.154 127 D CA -0.352 53.662 54.000 0.025 0.000 0.985 127 D CB 0.092 40.875 40.800 -0.029 0.000 1.010 127 D HN 0.055 nan 8.370 nan 0.000 0.516 128 V N 2.893 122.879 119.914 0.120 0.000 2.567 128 V HA 0.655 4.758 4.120 -0.028 0.000 0.289 128 V C -0.122 176.103 176.094 0.217 0.000 1.049 128 V CA -0.090 62.325 62.300 0.192 0.000 0.969 128 V CB 1.547 33.522 31.823 0.253 0.000 0.995 128 V HN 0.614 nan 8.190 nan 0.000 0.471 129 T N 2.369 117.101 114.554 0.296 0.000 2.809 129 T HA 0.599 4.932 4.350 -0.028 0.000 0.284 129 T C -0.262 174.596 174.700 0.263 0.000 0.992 129 T CA -0.081 62.190 62.100 0.284 0.000 0.957 129 T CB 1.102 70.180 68.868 0.350 0.000 0.942 129 T HN 1.010 nan 8.240 nan 0.000 0.439 130 T N 1.901 116.612 114.554 0.262 0.000 2.909 130 T HA 0.670 5.003 4.350 -0.028 0.000 0.286 130 T C -0.422 174.397 174.700 0.199 0.000 1.002 130 T CA -0.960 61.301 62.100 0.269 0.000 1.074 130 T CB 1.296 70.377 68.868 0.355 0.000 0.984 130 T HN 0.717 nan 8.240 nan 0.000 0.495 131 L N 2.121 123.419 121.223 0.124 0.000 2.404 131 L HA 0.442 4.765 4.340 -0.028 0.000 0.272 131 L C -0.973 175.952 176.870 0.092 0.000 0.980 131 L CA -0.642 54.214 54.840 0.026 0.000 0.836 131 L CB 1.556 43.589 42.059 -0.045 0.000 1.238 131 L HN 0.990 nan 8.230 nan 0.000 0.408 132 H N 4.884 123.923 119.070 -0.053 0.000 2.551 132 H HA 0.657 5.196 4.556 -0.028 0.000 0.321 132 H C -1.549 173.704 175.328 -0.124 0.000 1.028 132 H CA -0.870 55.160 56.048 -0.030 0.000 1.215 132 H CB 1.475 31.292 29.762 0.092 0.000 1.414 132 H HN 0.498 nan 8.280 nan 0.000 0.480 133 V N 5.939 125.772 119.914 -0.136 0.000 2.326 133 V HA 0.235 4.338 4.120 -0.028 0.000 0.281 133 V C 0.226 175.981 176.094 -0.564 0.000 1.015 133 V CA -0.316 61.774 62.300 -0.349 0.000 0.823 133 V CB 1.171 32.819 31.823 -0.291 0.000 1.009 133 V HN 0.884 nan 8.190 nan 0.000 0.436 134 T N 3.798 117.964 114.554 -0.646 0.000 2.618 134 T HA 0.675 5.008 4.350 -0.028 0.000 0.286 134 T C -1.193 173.212 174.700 -0.492 0.000 1.027 134 T CA -0.346 61.355 62.100 -0.665 0.000 1.063 134 T CB 1.131 69.745 68.868 -0.423 0.000 1.440 134 T HN 0.107 nan 8.240 nan 0.000 0.505 135 F N 2.167 122.079 119.950 -0.063 0.000 2.375 135 F HA 0.421 4.931 4.527 -0.027 0.000 0.333 135 F C 1.960 177.741 175.800 -0.031 0.000 1.104 135 F CA -0.676 57.318 58.000 -0.010 0.000 1.149 135 F CB 0.547 39.604 39.000 0.096 0.000 1.190 135 F HN 0.750 nan 8.300 nan 0.000 0.533 136 E N 1.517 121.830 120.200 0.188 0.000 2.113 136 E HA -0.201 4.132 4.350 -0.028 0.000 0.210 136 E C -1.245 175.406 176.600 0.085 0.000 1.040 136 E CA 1.346 57.798 56.400 0.087 0.000 0.847 136 E CB -1.312 28.431 29.700 0.072 0.000 0.755 136 E HN 0.415 nan 8.360 nan 0.000 0.459 140 I N 5.880 126.611 120.570 0.267 0.000 3.006 140 I HA 0.763 4.916 4.170 -0.028 0.000 0.306 140 I C 0.090 176.200 176.117 -0.011 0.000 1.250 140 I CA -0.342 61.015 61.300 0.095 0.000 0.996 140 I CB 2.054 40.092 38.000 0.064 0.000 1.261 140 I HN 0.869 nan 8.210 nan 0.000 0.442 141 L N 3.870 125.031 121.223 -0.104 0.000 4.555 141 L HA -0.277 4.046 4.340 -0.028 0.000 0.431 141 L C 1.818 178.539 176.870 -0.249 0.000 1.136 141 L CA 1.709 56.395 54.840 -0.257 0.000 0.972 141 L CB -1.874 39.933 42.059 -0.421 0.000 1.999 141 L HN 0.837 nan 8.230 nan 0.000 0.900 142 K N -0.010 120.345 120.400 -0.074 0.000 2.059 142 K HA -0.276 4.027 4.320 -0.028 0.000 0.212 142 K C 1.775 178.342 176.600 -0.056 0.000 1.050 142 K CA 2.135 58.429 56.287 0.012 0.000 0.927 142 K CB 0.095 32.678 32.500 0.138 0.000 0.714 142 K HN 0.424 nan 8.250 nan 0.000 0.447 143 E N 0.528 120.694 120.200 -0.055 0.000 2.072 143 E HA -0.141 4.192 4.350 -0.028 0.000 0.191 143 E C 1.730 178.280 176.600 -0.082 0.000 0.985 143 E CA 1.397 57.772 56.400 -0.042 0.000 0.801 143 E CB 0.022 29.706 29.700 -0.028 0.000 0.750 143 E HN 0.285 nan 8.360 nan 0.000 0.452 144 E N 0.384 120.481 120.200 -0.172 0.000 2.021 144 E HA -0.182 4.151 4.350 -0.028 0.000 0.200 144 E C 2.065 178.612 176.600 -0.088 0.000 1.015 144 E CA 1.647 57.926 56.400 -0.202 0.000 0.824 144 E CB -0.506 28.864 29.700 -0.550 0.000 0.762 144 E HN 0.445 nan 8.360 nan 0.000 0.454 145 L N -1.082 120.019 121.223 -0.203 0.000 2.552 145 L HA 0.143 4.466 4.340 -0.028 0.000 0.227 145 L C 1.666 178.521 176.870 -0.026 0.000 1.146 145 L CA 1.167 56.007 54.840 -0.000 0.000 0.858 145 L CB -0.237 41.799 42.059 -0.038 0.000 0.969 145 L HN 0.056 nan 8.230 nan 0.000 0.451 146 E N 1.144 121.311 120.200 -0.055 0.000 2.204 146 E HA -0.189 4.144 4.350 -0.028 0.000 0.194 146 E C 1.891 178.533 176.600 0.070 0.000 0.989 146 E CA 0.874 57.312 56.400 0.063 0.000 0.824 146 E CB 0.202 29.951 29.700 0.082 0.000 0.756 146 E HN 0.516 nan 8.360 nan 0.000 0.477 147 K N -0.397 120.036 120.400 0.055 0.000 2.352 147 K HA 0.117 4.420 4.320 -0.028 0.000 0.194 147 K C 1.634 178.279 176.600 0.075 0.000 1.038 147 K CA 0.557 56.880 56.287 0.060 0.000 1.023 147 K CB 0.357 32.887 32.500 0.050 0.000 0.840 147 K HN 0.007 nan 8.250 nan 0.000 0.519 148 A N 0.983 123.864 122.820 0.101 0.000 1.984 148 A HA 0.112 4.415 4.320 -0.028 0.000 0.214 148 A C 0.958 178.599 177.584 0.095 0.000 1.173 148 A CA 0.645 52.745 52.037 0.103 0.000 0.673 148 A CB 0.033 19.126 19.000 0.155 0.000 0.830 148 A HN 0.153 nan 8.150 nan 0.000 0.453 149 V N -4.340 115.640 119.914 0.111 0.000 3.158 149 V HA 0.605 4.708 4.120 -0.028 0.000 0.315 149 V C 1.239 177.399 176.094 0.110 0.000 1.148 149 V CA 0.226 62.599 62.300 0.121 0.000 1.042 149 V CB 0.792 32.711 31.823 0.159 0.000 1.101 149 V HN 0.313 nan 8.190 nan 0.000 0.448 150 T N -0.366 114.250 114.554 0.104 0.000 2.737 150 T HA -0.036 4.297 4.350 -0.028 0.000 0.265 150 T C 0.892 175.647 174.700 0.092 0.000 1.038 150 T CA 1.624 63.772 62.100 0.081 0.000 1.144 150 T CB -0.233 68.670 68.868 0.057 0.000 0.866 150 T HN 0.871 nan 8.240 nan 0.000 0.434 151 R N 0.136 120.711 120.500 0.124 0.000 2.533 151 R HA 0.396 4.719 4.340 -0.028 0.000 0.288 151 R C -2.086 174.328 176.300 0.190 0.000 1.039 151 R CA -0.740 55.439 56.100 0.131 0.000 0.909 151 R CB 1.105 31.466 30.300 0.102 0.000 1.195 151 R HN 0.474 nan 8.270 nan 0.000 0.438 152 H N 5.172 124.291 119.070 0.081 0.000 2.638 152 H HA 0.407 4.945 4.556 -0.029 0.000 0.317 152 H C -0.979 174.390 175.328 0.068 0.000 1.006 152 H CA -0.431 55.666 56.048 0.083 0.000 1.222 152 H CB 0.640 30.448 29.762 0.077 0.000 1.419 152 H HN 0.495 nan 8.280 nan 0.000 0.489 153 I N 6.123 126.467 120.570 -0.377 0.000 2.336 153 I HA 0.255 4.409 4.170 -0.028 0.000 0.292 153 I C -0.528 175.330 176.117 -0.432 0.000 0.991 153 I CA -0.992 60.119 61.300 -0.314 0.000 1.227 153 I CB 1.565 39.491 38.000 -0.124 0.000 1.366 153 I HN 0.322 nan 8.210 nan 0.000 0.466 154 V N 6.184 125.905 119.914 -0.321 0.000 2.384 154 V HA 0.310 4.413 4.120 -0.028 0.000 0.287 154 V C -0.089 175.910 176.094 -0.157 0.000 1.020 154 V CA -0.596 61.576 62.300 -0.214 0.000 0.850 154 V CB 1.615 33.367 31.823 -0.119 0.000 0.987 154 V HN 0.600 nan 8.190 nan 0.000 0.436 155 E N 6.363 126.458 120.200 -0.175 0.000 2.376 155 E HA 0.299 4.633 4.350 -0.028 0.000 0.236 155 E C -2.627 173.861 176.600 -0.188 0.000 0.962 155 E CA -1.830 54.477 56.400 -0.156 0.000 0.768 155 E CB 1.684 31.294 29.700 -0.151 0.000 1.236 155 E HN 0.455 nan 8.360 nan 0.000 0.431 156 P HA 0.113 nan 4.420 nan 0.000 0.282 156 P C -0.116 177.140 177.300 -0.073 0.000 1.262 156 P CA -0.315 62.712 63.100 -0.122 0.000 0.773 156 P CB 1.244 32.903 31.700 -0.069 0.000 0.879 157 V N 6.580 126.458 119.914 -0.060 0.000 2.347 157 V HA 0.280 4.383 4.120 -0.028 0.000 0.280 157 V C -1.764 174.439 176.094 0.181 0.000 1.021 157 V CA -2.246 60.065 62.300 0.018 0.000 0.847 157 V CB 1.344 33.134 31.823 -0.056 0.000 0.990 157 V HN 0.546 nan 8.190 nan 0.000 0.444 158 P HA 0.147 nan 4.420 nan 0.000 0.269 158 P C -0.595 176.773 177.300 0.113 0.000 1.209 158 P CA -0.108 63.055 63.100 0.106 0.000 0.776 158 P CB 1.220 32.949 31.700 0.048 0.000 0.876 159 L N 2.655 123.888 121.223 0.016 0.000 2.334 159 L HA 0.322 4.645 4.340 -0.028 0.000 0.277 159 L C 0.865 177.700 176.870 -0.059 0.000 1.075 159 L CA -0.309 54.462 54.840 -0.116 0.000 0.804 159 L CB 0.534 42.452 42.059 -0.235 0.000 1.174 159 L HN 0.388 nan 8.230 nan 0.000 0.438 160 N N 3.595 122.258 118.700 -0.061 0.000 2.569 160 N HA 0.303 5.027 4.740 -0.028 0.000 0.254 160 N C -1.965 173.528 175.510 -0.029 0.000 1.004 160 N CA -1.628 51.404 53.050 -0.029 0.000 0.904 160 N CB 1.460 39.940 38.487 -0.012 0.000 1.165 160 N HN 0.218 nan 8.380 nan 0.000 0.513 161 P HA -0.075 nan 4.420 nan 0.000 0.242 161 P C 0.026 177.325 177.300 -0.003 0.000 1.198 161 P CA 0.656 63.749 63.100 -0.012 0.000 0.756 161 P CB 0.430 32.122 31.700 -0.013 0.000 0.911 162 N N 0.402 119.100 118.700 -0.003 0.000 2.499 162 N HA -0.017 4.706 4.740 -0.028 0.000 0.182 162 N C 1.632 177.145 175.510 0.004 0.000 1.034 162 N CA 0.741 53.792 53.050 0.001 0.000 0.882 162 N CB -0.062 38.425 38.487 -0.000 0.000 1.125 162 N HN 0.086 nan 8.380 nan 0.000 0.436 163 Q N 0.468 120.269 119.800 0.001 0.000 2.435 163 Q HA 0.048 4.371 4.340 -0.028 0.000 0.207 163 Q C -0.372 175.636 176.000 0.012 0.000 0.956 163 Q CA 0.408 56.214 55.803 0.004 0.000 0.917 163 Q CB 0.054 28.791 28.738 -0.002 0.000 0.997 163 Q HN 0.376 nan 8.270 nan 0.000 0.497 164 D N -2.016 118.397 120.400 0.022 0.000 4.808 164 D HA -0.281 4.342 4.640 -0.028 0.000 0.304 164 D C -0.684 175.666 176.300 0.083 0.000 2.360 164 D CA 0.422 54.458 54.000 0.061 0.000 1.222 164 D CB -0.935 39.901 40.800 0.060 0.000 1.085 164 D HN 0.132 nan 8.370 nan 0.000 1.266 165 F N -0.014 119.923 119.950 -0.022 0.000 2.731 165 F HA 0.241 4.751 4.527 -0.028 0.000 0.304 165 F C 1.510 177.336 175.800 0.043 0.000 1.133 165 F CA -0.278 57.719 58.000 -0.005 0.000 1.380 165 F CB 0.178 39.164 39.000 -0.022 0.000 1.079 165 F HN 0.326 nan 8.300 nan 0.000 0.550 166 L N -0.341 120.911 121.223 0.047 0.000 2.265 166 L HA 0.249 4.573 4.340 -0.028 0.000 0.195 166 L C 2.200 179.062 176.870 -0.012 0.000 1.083 166 L CA 1.605 56.461 54.840 0.027 0.000 0.798 166 L CB -1.066 41.019 42.059 0.044 0.000 0.989 166 L HN 0.085 nan 8.230 nan 0.000 0.472 167 A N 0.060 122.875 122.820 -0.009 0.000 2.208 167 A HA -0.002 4.302 4.320 -0.028 0.000 0.209 167 A C 1.154 178.732 177.584 -0.011 0.000 1.161 167 A CA -0.021 52.012 52.037 -0.007 0.000 0.782 167 A CB -0.455 18.545 19.000 0.001 0.000 0.816 167 A HN 0.480 nan 8.150 nan 0.000 0.477 171 N N 0.478 119.179 118.700 0.001 0.000 2.416 171 N HA -0.005 4.718 4.740 -0.028 0.000 0.177 171 N C 1.140 176.621 175.510 -0.049 0.000 1.036 171 N CA 1.235 54.284 53.050 -0.001 0.000 0.901 171 N CB 0.423 38.937 38.487 0.045 0.000 0.976 171 N HN 0.072 nan 8.380 nan 0.000 0.444 172 V N 0.119 119.972 119.914 -0.102 0.000 2.725 172 V HA -0.016 4.087 4.120 -0.028 0.000 0.247 172 V C 1.991 177.980 176.094 -0.175 0.000 1.058 172 V CA 1.020 63.179 62.300 -0.236 0.000 1.080 172 V CB -0.206 31.337 31.823 -0.466 0.000 0.713 172 V HN 0.228 nan 8.190 nan 0.000 0.465 173 S N -0.548 115.094 115.700 -0.095 0.000 2.447 173 S HA -0.179 4.274 4.470 -0.028 0.000 0.233 173 S C 1.911 176.475 174.600 -0.060 0.000 1.006 173 S CA 0.940 59.102 58.200 -0.064 0.000 0.957 173 S CB -0.177 63.010 63.200 -0.022 0.000 0.773 173 S HN 0.540 nan 8.310 nan 0.000 0.507 174 Q N 1.158 120.924 119.800 -0.058 0.000 1.965 174 Q HA -0.002 4.321 4.340 -0.028 0.000 0.200 174 Q C 2.451 178.414 176.000 -0.062 0.000 0.981 174 Q CA 1.145 56.920 55.803 -0.046 0.000 0.834 174 Q CB -0.389 28.328 28.738 -0.035 0.000 0.900 174 Q HN 0.279 nan 8.270 nan 0.000 0.426 175 R N 0.788 121.238 120.500 -0.084 0.000 2.117 175 R HA -0.141 4.182 4.340 -0.028 0.000 0.243 175 R C 2.189 178.424 176.300 -0.107 0.000 1.143 175 R CA 0.877 56.919 56.100 -0.097 0.000 0.968 175 R CB -0.774 29.452 30.300 -0.125 0.000 0.863 175 R HN 0.165 nan 8.270 nan 0.000 0.444 176 L N 1.004 122.152 121.223 -0.124 0.000 1.933 176 L HA -0.227 4.096 4.340 -0.028 0.000 0.220 176 L C 1.857 178.671 176.870 -0.095 0.000 1.078 176 L CA 2.132 56.898 54.840 -0.122 0.000 0.773 176 L CB -1.137 40.849 42.059 -0.122 0.000 0.890 176 L HN 0.235 nan 8.230 nan 0.000 0.434 177 K N -0.393 119.966 120.400 -0.068 0.000 2.059 177 K HA -0.245 4.058 4.320 -0.028 0.000 0.212 177 K C 1.829 178.401 176.600 -0.045 0.000 1.050 177 K CA 2.081 58.341 56.287 -0.045 0.000 0.927 177 K CB -0.235 32.252 32.500 -0.021 0.000 0.714 177 K HN 0.476 nan 8.250 nan 0.000 0.447 178 E N 0.614 120.787 120.200 -0.045 0.000 2.051 178 E HA -0.179 4.154 4.350 -0.028 0.000 0.192 178 E C 2.139 178.705 176.600 -0.056 0.000 0.991 178 E CA 0.865 57.242 56.400 -0.039 0.000 0.799 178 E CB 0.027 29.705 29.700 -0.036 0.000 0.748 178 E HN 0.110 nan 8.360 nan 0.000 0.449 179 K N 0.893 121.248 120.400 -0.075 0.000 2.026 179 K HA -0.101 4.203 4.320 -0.028 0.000 0.208 179 K C 2.235 178.764 176.600 -0.118 0.000 1.048 179 K CA 0.691 56.926 56.287 -0.086 0.000 0.929 179 K CB -0.572 31.869 32.500 -0.097 0.000 0.713 179 K HN 0.022 nan 8.250 nan 0.000 0.439 180 V N 1.273 121.102 119.914 -0.142 0.000 2.324 180 V HA -0.257 3.847 4.120 -0.028 0.000 0.250 180 V C 2.653 178.617 176.094 -0.217 0.000 1.060 180 V CA 2.069 64.245 62.300 -0.207 0.000 1.042 180 V CB -0.468 31.247 31.823 -0.180 0.000 0.650 180 V HN 0.369 nan 8.190 nan 0.000 0.450 181 R N -0.258 120.164 120.500 -0.130 0.000 2.096 181 R HA -0.179 4.144 4.340 -0.028 0.000 0.235 181 R C 2.270 178.495 176.300 -0.125 0.000 1.127 181 R CA 1.763 57.799 56.100 -0.106 0.000 0.968 181 R CB -0.134 30.175 30.300 0.016 0.000 0.861 181 R HN 0.645 nan 8.270 nan 0.000 0.440 182 E N 0.029 120.180 120.200 -0.082 0.000 2.047 182 E HA -0.183 4.150 4.350 -0.028 0.000 0.191 182 E C 1.890 178.468 176.600 -0.037 0.000 0.987 182 E CA 0.996 57.369 56.400 -0.044 0.000 0.799 182 E CB 0.020 29.706 29.700 -0.023 0.000 0.752 182 E HN 0.163 nan 8.360 nan 0.000 0.449 183 L N 0.370 121.559 121.223 -0.056 0.000 1.961 183 L HA -0.185 4.138 4.340 -0.028 0.000 0.210 183 L C 2.267 179.191 176.870 0.091 0.000 1.072 183 L CA 1.446 56.324 54.840 0.064 0.000 0.749 183 L CB -1.254 40.743 42.059 -0.103 0.000 0.889 183 L HN 0.159 nan 8.230 nan 0.000 0.432 184 L N -0.457 120.590 121.223 -0.293 0.000 2.551 184 L HA -0.166 4.157 4.340 -0.028 0.000 0.230 184 L C 2.367 178.975 176.870 -0.437 0.000 1.163 184 L CA 1.286 55.868 54.840 -0.431 0.000 0.826 184 L CB -0.901 40.631 42.059 -0.878 0.000 0.943 184 L HN 0.456 nan 8.230 nan 0.000 0.452 185 E N -1.442 118.597 120.200 -0.269 0.000 2.330 185 E HA -0.032 4.301 4.350 -0.028 0.000 0.200 185 E C 1.947 178.561 176.600 0.023 0.000 0.922 185 E CA 0.670 57.018 56.400 -0.087 0.000 0.935 185 E CB 0.281 29.974 29.700 -0.012 0.000 0.917 185 E HN 0.433 nan 8.360 nan 0.000 0.491 186 S N -0.564 115.160 115.700 0.039 0.000 2.535 186 S HA 0.188 4.641 4.470 -0.028 0.000 0.214 186 S C 0.318 174.939 174.600 0.035 0.000 0.980 186 S CA -0.383 57.842 58.200 0.042 0.000 0.907 186 S CB 0.197 63.420 63.200 0.039 0.000 0.790 186 S HN 0.137 nan 8.310 nan 0.000 0.510 187 E N 0.238 120.485 120.200 0.079 0.000 2.449 187 E HA 0.457 4.790 4.350 -0.028 0.000 0.278 187 E C -2.072 174.486 176.600 -0.070 0.000 0.992 187 E CA -1.000 55.364 56.400 -0.061 0.000 0.807 187 E CB 1.105 30.673 29.700 -0.221 0.000 1.350 187 E HN 0.178 nan 8.360 nan 0.000 0.462 188 D N 0.127 120.350 120.400 -0.295 0.000 2.185 188 D HA 0.525 5.148 4.640 -0.028 0.000 0.247 188 D C -1.325 174.743 176.300 -0.388 0.000 1.027 188 D CA -0.319 53.592 54.000 -0.147 0.000 0.861 188 D CB 0.908 41.650 40.800 -0.095 0.000 1.202 188 D HN 0.160 nan 8.370 nan 0.000 0.453 189 W N 0.395 121.668 121.300 -0.045 0.000 3.022 189 W HA 0.329 4.972 4.660 -0.028 0.000 0.335 189 W C 0.119 176.615 176.519 -0.038 0.000 1.133 189 W CA -0.707 56.609 57.345 -0.048 0.000 1.219 189 W CB 1.198 30.619 29.460 -0.066 0.000 1.409 189 W HN 0.256 nan 8.180 nan 0.000 0.507 190 D N 1.562 122.065 120.400 0.172 0.000 2.348 190 D HA 0.106 4.729 4.640 -0.028 0.000 0.211 190 D C 0.106 176.459 176.300 0.089 0.000 0.998 190 D CA 0.805 54.871 54.000 0.110 0.000 0.873 190 D CB 1.069 41.921 40.800 0.086 0.000 0.925 190 D HN 0.110 nan 8.370 nan 0.000 0.524 191 L N 0.342 121.602 121.223 0.061 0.000 2.731 191 L HA 0.310 4.633 4.340 -0.028 0.000 0.256 191 L C -2.210 174.619 176.870 -0.068 0.000 0.947 191 L CA -0.650 54.152 54.840 -0.063 0.000 0.914 191 L CB 1.802 43.692 42.059 -0.282 0.000 1.470 191 L HN -0.235 nan 8.230 nan 0.000 0.421 192 V N 4.892 124.760 119.914 -0.076 0.000 2.588 192 V HA 0.680 4.783 4.120 -0.028 0.000 0.304 192 V C -1.345 174.785 176.094 0.059 0.000 1.042 192 V CA -0.328 61.932 62.300 -0.067 0.000 0.877 192 V CB 1.954 33.674 31.823 -0.171 0.000 0.996 192 V HN 0.745 nan 8.190 nan 0.000 0.425 196 G N 5.895 114.667 108.800 -0.047 0.000 2.489 196 G HA2 0.686 4.629 3.960 -0.028 0.000 0.305 196 G HA3 0.686 4.629 3.960 -0.028 0.000 0.305 196 G C -3.444 171.485 174.900 0.049 0.000 1.311 196 G CA -0.368 44.754 45.100 0.037 0.000 0.813 196 G HN 0.673 nan 8.290 nan 0.000 0.480 197 P HA 0.147 nan 4.420 nan 0.000 0.267 197 P C 1.721 179.043 177.300 0.037 0.000 1.209 197 P CA 0.306 63.441 63.100 0.059 0.000 0.763 197 P CB 1.204 32.945 31.700 0.069 0.000 0.816 198 V N 2.918 122.842 119.914 0.017 0.000 2.277 198 V HA -0.304 3.799 4.120 -0.028 0.000 0.255 198 V C 2.452 178.550 176.094 0.007 0.000 1.074 198 V CA 2.430 64.732 62.300 0.004 0.000 1.058 198 V CB -2.546 29.274 31.823 -0.005 0.000 0.656 198 V HN 0.590 nan 8.190 nan 0.000 0.449 199 G N 0.013 108.822 108.800 0.015 0.000 2.513 199 G HA2 -0.314 3.629 3.960 -0.028 0.000 0.219 199 G HA3 -0.314 3.629 3.960 -0.028 0.000 0.219 199 G C 1.312 176.226 174.900 0.023 0.000 1.160 199 G CA 1.275 46.386 45.100 0.017 0.000 0.767 199 G HN 0.614 nan 8.290 nan 0.000 0.571 200 D N -0.228 120.194 120.400 0.037 0.000 2.323 200 D HA -0.008 4.615 4.640 -0.028 0.000 0.209 200 D C 2.572 178.884 176.300 0.020 0.000 0.973 200 D CA 0.425 54.443 54.000 0.030 0.000 0.874 200 D CB 0.066 40.893 40.800 0.044 0.000 0.930 200 D HN 0.425 nan 8.370 nan 0.000 0.521 201 Q N 0.546 120.358 119.800 0.021 0.000 2.123 201 Q HA -0.068 4.255 4.340 -0.028 0.000 0.199 201 Q C 1.997 178.038 176.000 0.069 0.000 0.966 201 Q CA 0.858 56.678 55.803 0.028 0.000 0.845 201 Q CB 0.247 28.992 28.738 0.011 0.000 0.907 201 Q HN 0.151 nan 8.270 nan 0.000 0.439 202 K N 0.178 120.598 120.400 0.033 0.000 2.025 202 K HA -0.145 4.158 4.320 -0.028 0.000 0.207 202 K C 2.197 178.856 176.600 0.099 0.000 1.049 202 K CA 1.047 57.352 56.287 0.030 0.000 0.933 202 K CB 0.038 32.523 32.500 -0.027 0.000 0.714 202 K HN 0.178 nan 8.250 nan 0.000 0.438 203 Q N 0.511 120.347 119.800 0.060 0.000 1.967 203 Q HA -0.218 4.105 4.340 -0.028 0.000 0.210 203 Q C 2.244 178.290 176.000 0.077 0.000 1.005 203 Q CA 1.988 57.824 55.803 0.056 0.000 0.862 203 Q CB -0.754 27.998 28.738 0.025 0.000 0.939 203 Q HN 0.139 nan 8.270 nan 0.000 0.417 204 V N 1.011 120.957 119.914 0.052 0.000 2.370 204 V HA -0.276 3.828 4.120 -0.028 0.000 0.252 204 V C 2.065 178.197 176.094 0.063 0.000 1.068 204 V CA 2.111 64.426 62.300 0.025 0.000 1.061 204 V CB -0.784 31.031 31.823 -0.013 0.000 0.656 204 V HN 0.268 nan 8.190 nan 0.000 0.455 205 F N 1.323 121.259 119.950 -0.023 0.000 2.075 205 F HA -0.142 4.368 4.527 -0.027 0.000 0.297 205 F C 2.501 178.303 175.800 0.004 0.000 1.113 205 F CA 1.932 59.926 58.000 -0.010 0.000 1.218 205 F CB -0.311 38.684 39.000 -0.008 0.000 0.984 205 F HN 0.108 nan 8.300 nan 0.000 0.472 206 E N 0.210 120.631 120.200 0.368 0.000 2.209 206 E HA -0.158 4.175 4.350 -0.028 0.000 0.196 206 E C 2.445 179.092 176.600 0.079 0.000 0.993 206 E CA 1.279 57.817 56.400 0.230 0.000 0.819 206 E CB -0.669 29.126 29.700 0.158 0.000 0.745 206 E HN 0.383 nan 8.360 nan 0.000 0.477 207 V N 0.380 120.331 119.914 0.061 0.000 2.379 207 V HA -0.147 3.956 4.120 -0.028 0.000 0.243 207 V C 2.478 178.634 176.094 0.103 0.000 1.035 207 V CA 0.987 63.333 62.300 0.076 0.000 1.035 207 V CB -0.366 31.496 31.823 0.066 0.000 0.673 207 V HN 0.050 nan 8.190 nan 0.000 0.457 208 V N 0.559 120.458 119.914 -0.026 0.000 2.626 208 V HA -0.250 3.853 4.120 -0.028 0.000 0.252 208 V C 2.400 178.429 176.094 -0.108 0.000 1.067 208 V CA 2.134 64.393 62.300 -0.068 0.000 1.081 208 V CB -0.793 30.901 31.823 -0.214 0.000 0.686 208 V HN 0.596 nan 8.190 nan 0.000 0.468 209 K N 0.786 121.043 120.400 -0.239 0.000 2.097 209 K HA -0.272 4.031 4.320 -0.028 0.000 0.206 209 K C 2.194 178.735 176.600 -0.098 0.000 1.049 209 K CA 2.003 58.165 56.287 -0.208 0.000 0.933 209 K CB -0.166 32.242 32.500 -0.153 0.000 0.717 209 K HN 0.611 nan 8.250 nan 0.000 0.442 210 E N -0.308 119.828 120.200 -0.108 0.000 2.118 210 E HA -0.218 4.115 4.350 -0.028 0.000 0.195 210 E C 0.750 177.152 176.600 -0.331 0.000 0.992 210 E CA 1.366 57.615 56.400 -0.252 0.000 0.804 210 E CB -0.096 29.366 29.700 -0.396 0.000 0.741 210 E HN 0.516 nan 8.360 nan 0.000 0.458 211 Y N -0.404 119.865 120.300 -0.052 0.000 2.493 211 Y HA 0.317 4.850 4.550 -0.029 0.000 0.275 211 Y C 1.088 176.972 175.900 -0.027 0.000 1.183 211 Y CA 0.159 58.241 58.100 -0.029 0.000 1.258 211 Y CB 0.693 39.140 38.460 -0.022 0.000 1.108 211 Y HN 0.147 nan 8.280 nan 0.000 0.521 212 G N 1.185 110.019 108.800 0.057 0.000 2.371 212 G HA2 -0.229 3.715 3.960 -0.028 0.000 0.299 212 G HA3 -0.229 3.715 3.960 -0.028 0.000 0.299 212 G C -0.552 174.371 174.900 0.037 0.000 1.014 212 G CA 0.282 45.399 45.100 0.029 0.000 1.097 212 G HN 0.188 nan 8.290 nan 0.000 0.512 213 V N 2.028 121.947 119.914 0.010 0.000 2.604 213 V HA 0.602 4.705 4.120 -0.028 0.000 0.305 213 V C -0.747 175.320 176.094 -0.045 0.000 1.043 213 V CA -1.243 61.059 62.300 0.004 0.000 0.888 213 V CB 2.015 33.842 31.823 0.007 0.000 0.995 213 V HN 0.408 nan 8.190 nan 0.000 0.429 217 V N 2.671 122.714 119.914 0.215 0.000 2.975 217 V HA 0.411 4.514 4.120 -0.028 0.000 0.318 217 V C -0.433 175.756 176.094 0.159 0.000 1.077 217 V CA -0.250 62.108 62.300 0.097 0.000 1.000 217 V CB 1.653 33.519 31.823 0.072 0.000 1.066 217 V HN 1.015 nan 8.190 nan 0.000 0.452 218 D N 0.000 120.429 120.400 0.048 0.000 6.856 218 D HA 0.000 4.623 4.640 -0.028 0.000 0.175 218 D CA 0.000 54.066 54.000 0.109 0.000 0.868 218 D CB 0.000 40.818 40.800 0.029 0.000 0.688 218 D HN 0.000 nan 8.370 nan 0.000 0.683