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 3lyu_1_D DATA FIRST_RESID 88 DATA SEQUENCE GPLGTPVPXE KFGKILAIGA YTGIVEVYPI AKAWQEIGND VTTLHVTFEP DATA SEQUENCE XVILKEELEK AVTRHIVEPV PLNPNQDFLA NXKNVSQRLK EKVRELLESE DATA SEQUENCE DWDLVFXVGP VGDQKQVFEV VKEYGVPXLE H 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 3.960 3.960 0.000 0.000 0.244 88 G C 0.000 174.899 174.900 -0.001 0.000 0.946 88 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 89 P HA 0.472 nan 4.420 nan 0.000 0.268 89 P C -0.534 176.767 177.300 0.001 0.000 1.204 89 P CA -0.009 63.092 63.100 0.002 0.000 0.768 89 P CB 1.185 32.889 31.700 0.007 0.000 0.842 90 L N 0.984 122.206 121.223 -0.001 0.000 2.257 90 L HA 0.602 4.942 4.340 0.000 0.000 0.257 90 L C 1.112 177.982 176.870 -0.000 0.000 1.033 90 L CA -1.353 53.485 54.840 -0.004 0.000 0.835 90 L CB 1.585 43.638 42.059 -0.010 0.000 1.398 90 L HN 0.463 nan 8.230 nan 0.000 0.429 91 G N -0.344 108.452 108.800 -0.007 0.000 2.614 91 G HA2 0.195 4.156 3.960 0.000 0.000 0.239 91 G HA3 0.195 4.156 3.960 0.000 0.000 0.239 91 G C -0.173 174.728 174.900 0.001 0.000 1.240 91 G CA -0.245 44.855 45.100 -0.001 0.000 0.842 91 G HN 0.501 nan 8.290 nan 0.000 0.584 92 T N 3.487 118.060 114.554 0.032 0.000 2.792 92 T HA 0.184 4.534 4.350 0.000 0.000 0.286 92 T C -1.636 173.063 174.700 -0.001 0.000 0.970 92 T CA -0.161 61.968 62.100 0.049 0.000 1.187 92 T CB 0.502 69.471 68.868 0.168 0.000 0.915 92 T HN 0.419 nan 8.240 nan 0.000 0.529 93 P HA 0.276 nan 4.420 nan 0.000 0.267 93 P C -0.696 176.594 177.300 -0.016 0.000 1.209 93 P CA -0.180 62.909 63.100 -0.019 0.000 0.763 93 P CB 0.824 32.522 31.700 -0.003 0.000 0.816 94 V N 5.379 125.257 119.914 -0.060 0.000 2.876 94 V HA 0.507 4.627 4.120 0.000 0.000 0.312 94 V C -1.898 174.234 176.094 0.062 0.000 1.085 94 V CA -1.724 60.552 62.300 -0.040 0.000 0.945 94 V CB 1.875 33.519 31.823 -0.299 0.000 1.017 94 V HN 0.639 nan 8.190 nan 0.000 0.428 98 K N 1.288 121.478 120.400 -0.349 0.000 2.250 98 K HA 0.291 4.611 4.320 0.000 0.000 0.280 98 K C -0.289 176.111 176.600 -0.333 0.000 1.098 98 K CA -0.087 56.071 56.287 -0.216 0.000 0.916 98 K CB 0.251 32.678 32.500 -0.123 0.000 1.209 98 K HN 0.309 nan 8.250 nan 0.000 0.461 99 F N 0.785 120.626 119.950 -0.181 0.000 2.698 99 F HA 0.105 4.632 4.527 0.000 0.000 0.295 99 F C 1.650 177.381 175.800 -0.115 0.000 1.124 99 F CA 0.449 58.351 58.000 -0.163 0.000 1.426 99 F CB 0.486 39.333 39.000 -0.256 0.000 1.120 99 F HN 0.848 nan 8.300 nan 0.000 0.583 100 G N 0.265 109.099 108.800 0.056 0.000 2.952 100 G HA2 -0.229 3.731 3.960 0.000 0.000 0.226 100 G HA3 -0.229 3.731 3.960 0.000 0.000 0.226 100 G C -0.309 174.604 174.900 0.023 0.000 1.462 100 G CA -0.464 44.648 45.100 0.021 0.000 1.157 100 G HN 0.139 nan 8.290 nan 0.000 0.544 101 K N 1.179 121.593 120.400 0.023 0.000 2.253 101 K HA 0.672 4.992 4.320 0.000 0.000 0.277 101 K C -0.411 176.304 176.600 0.192 0.000 1.053 101 K CA -0.473 55.837 56.287 0.039 0.000 0.892 101 K CB 0.248 32.670 32.500 -0.130 0.000 1.102 101 K HN 0.391 nan 8.250 nan 0.000 0.469 102 I N 4.911 125.611 120.570 0.216 0.000 2.441 102 I HA 0.235 4.405 4.170 0.000 0.000 0.295 102 I C -0.813 175.497 176.117 0.322 0.000 0.994 102 I CA -1.280 60.126 61.300 0.176 0.000 1.144 102 I CB 1.680 39.605 38.000 -0.125 0.000 1.314 102 I HN 0.442 nan 8.210 nan 0.000 0.445 103 L N 6.815 128.100 121.223 0.103 0.000 2.297 103 L HA 0.626 4.966 4.340 0.000 0.000 0.277 103 L C -0.031 176.835 176.870 -0.006 0.000 1.040 103 L CA -0.264 54.455 54.840 -0.201 0.000 0.867 103 L CB 0.665 42.185 42.059 -0.900 0.000 1.244 103 L HN 0.662 nan 8.230 nan 0.000 0.433 104 A N 6.879 129.794 122.820 0.158 0.000 2.279 104 A HA 0.650 4.970 4.320 0.000 0.000 0.306 104 A C -0.270 177.405 177.584 0.153 0.000 1.300 104 A CA -0.380 51.839 52.037 0.302 0.000 0.925 104 A CB -0.242 19.022 19.000 0.440 0.000 1.152 104 A HN 0.708 nan 8.150 nan 0.000 0.544 105 I N 2.166 122.771 120.570 0.058 0.000 2.392 105 I HA 0.568 4.738 4.170 0.000 0.000 0.295 105 I C 0.751 176.852 176.117 -0.027 0.000 0.985 105 I CA -0.386 60.905 61.300 -0.016 0.000 1.221 105 I CB 2.194 40.139 38.000 -0.093 0.000 1.366 105 I HN 0.652 nan 8.210 nan 0.000 0.467 106 G N 4.355 113.163 108.800 0.015 0.000 2.760 106 G HA2 0.666 4.626 3.960 0.000 0.000 0.285 106 G HA3 0.666 4.626 3.960 0.000 0.000 0.285 106 G C -0.985 173.964 174.900 0.081 0.000 1.496 106 G CA -0.411 44.696 45.100 0.012 0.000 1.026 106 G HN 0.760 nan 8.290 nan 0.000 0.536 107 A N 2.569 125.405 122.820 0.027 0.000 2.301 107 A HA 0.842 5.163 4.320 0.000 0.000 0.312 107 A C 0.341 177.995 177.584 0.117 0.000 1.182 107 A CA -0.364 51.652 52.037 -0.035 0.000 0.826 107 A CB 0.215 19.170 19.000 -0.074 0.000 1.134 107 A HN 1.209 nan 8.150 nan 0.000 0.501 108 Y N 0.033 120.383 120.300 0.084 0.000 2.887 108 Y HA -0.420 4.130 4.550 0.000 0.000 0.467 108 Y C 2.447 178.482 175.900 0.225 0.000 1.191 108 Y CA 2.216 60.386 58.100 0.116 0.000 2.539 108 Y CB -1.295 37.198 38.460 0.054 0.000 1.225 108 Y HN 0.942 nan 8.280 nan 0.000 0.630 109 T N -0.948 113.799 114.554 0.322 0.000 3.160 109 T HA 0.148 4.499 4.350 0.000 0.000 0.257 109 T C 1.667 176.422 174.700 0.091 0.000 1.147 109 T CA 0.806 63.008 62.100 0.169 0.000 1.064 109 T CB -0.705 68.236 68.868 0.122 0.000 0.949 109 T HN 0.855 nan 8.240 nan 0.000 0.526 110 G N 1.425 110.290 108.800 0.108 0.000 2.498 110 G HA2 -0.097 3.863 3.960 0.000 0.000 0.219 110 G HA3 -0.097 3.863 3.960 0.000 0.000 0.219 110 G C 1.251 176.151 174.900 -0.000 0.000 1.119 110 G CA 0.578 45.707 45.100 0.048 0.000 0.766 110 G HN 0.543 nan 8.290 nan 0.000 0.552 111 I N 0.778 121.297 120.570 -0.086 0.000 2.493 111 I HA -0.095 4.075 4.170 0.000 0.000 0.254 111 I C 2.654 178.715 176.117 -0.094 0.000 1.160 111 I CA 0.634 61.812 61.300 -0.202 0.000 1.445 111 I CB 0.028 37.584 38.000 -0.738 0.000 1.086 111 I HN 0.047 nan 8.210 nan 0.000 0.433 112 V N 0.268 120.148 119.914 -0.055 0.000 2.332 112 V HA -0.318 3.802 4.120 0.000 0.000 0.248 112 V C 2.454 178.592 176.094 0.073 0.000 1.055 112 V CA 2.295 64.601 62.300 0.010 0.000 1.038 112 V CB -0.851 30.982 31.823 0.017 0.000 0.651 112 V HN 0.534 nan 8.190 nan 0.000 0.450 113 E N -0.106 120.128 120.200 0.057 0.000 2.076 113 E HA -0.159 4.192 4.350 0.000 0.000 0.190 113 E C 2.221 178.868 176.600 0.079 0.000 0.979 113 E CA 1.259 57.698 56.400 0.065 0.000 0.807 113 E CB 0.055 29.797 29.700 0.071 0.000 0.761 113 E HN 0.423 nan 8.360 nan 0.000 0.454 114 V N 0.645 120.626 119.914 0.112 0.000 2.626 114 V HA -0.201 3.919 4.120 0.000 0.000 0.252 114 V C 1.934 178.086 176.094 0.096 0.000 1.067 114 V CA 1.720 64.117 62.300 0.162 0.000 1.081 114 V CB -0.692 31.259 31.823 0.213 0.000 0.686 114 V HN 0.456 nan 8.190 nan 0.000 0.468 115 Y N 3.411 123.684 120.300 -0.045 0.000 1.993 115 Y HA -0.095 4.455 4.550 0.000 0.000 0.267 115 Y C -0.014 175.838 175.900 -0.079 0.000 1.155 115 Y CA 2.517 60.575 58.100 -0.070 0.000 1.105 115 Y CB -2.087 36.321 38.460 -0.087 0.000 0.960 115 Y HN 0.349 nan 8.280 nan 0.000 0.486 116 P HA -0.188 nan 4.420 nan 0.000 0.221 116 P C 1.813 178.880 177.300 -0.388 0.000 1.145 116 P CA 2.079 64.882 63.100 -0.495 0.000 0.795 116 P CB -0.241 31.285 31.700 -0.289 0.000 0.775 117 I N -0.033 120.326 120.570 -0.350 0.000 2.277 117 I HA -0.144 4.026 4.170 0.000 0.000 0.243 117 I C 2.602 178.371 176.117 -0.580 0.000 1.094 117 I CA 1.290 62.246 61.300 -0.573 0.000 1.393 117 I CB -0.775 36.823 38.000 -0.669 0.000 1.078 117 I HN -0.092 nan 8.210 nan 0.000 0.417 118 A N 0.624 123.295 122.820 -0.247 0.000 1.969 118 A HA -0.226 4.094 4.320 0.000 0.000 0.218 118 A C 2.356 179.958 177.584 0.030 0.000 1.169 118 A CA 1.574 53.633 52.037 0.036 0.000 0.635 118 A CB -0.445 18.648 19.000 0.155 0.000 0.810 118 A HN 0.316 nan 8.150 nan 0.000 0.445 119 K N -0.231 120.095 120.400 -0.124 0.000 2.026 119 K HA -0.078 4.242 4.320 0.000 0.000 0.208 119 K C 2.107 178.664 176.600 -0.072 0.000 1.048 119 K CA 1.223 57.434 56.287 -0.127 0.000 0.929 119 K CB -0.303 31.985 32.500 -0.352 0.000 0.713 119 K HN 0.362 nan 8.250 nan 0.000 0.439 120 A N 0.227 122.964 122.820 -0.138 0.000 1.969 120 A HA -0.133 4.187 4.320 0.000 0.000 0.218 120 A C 1.708 179.338 177.584 0.077 0.000 1.169 120 A CA 0.899 52.885 52.037 -0.085 0.000 0.635 120 A CB -0.681 18.208 19.000 -0.185 0.000 0.810 120 A HN 0.498 nan 8.150 nan 0.000 0.445 121 W N -0.123 121.161 121.300 -0.027 0.000 2.418 121 W HA -0.044 4.616 4.660 -0.001 0.000 0.292 121 W C 2.364 178.904 176.519 0.033 0.000 1.213 121 W CA 1.251 58.606 57.345 0.017 0.000 1.283 121 W CB -0.835 28.634 29.460 0.016 0.000 1.119 121 W HN 0.533 nan 8.180 nan 0.000 0.542 122 Q N 0.909 120.863 119.800 0.256 0.000 2.046 122 Q HA -0.222 4.118 4.340 0.000 0.000 0.200 122 Q C 2.031 178.098 176.000 0.112 0.000 0.975 122 Q CA 2.164 58.063 55.803 0.160 0.000 0.836 122 Q CB -0.460 28.354 28.738 0.127 0.000 0.896 122 Q HN 0.048 nan 8.270 nan 0.000 0.428 123 E N -0.431 119.823 120.200 0.090 0.000 2.153 123 E HA -0.136 4.214 4.350 0.000 0.000 0.194 123 E C 1.272 177.910 176.600 0.065 0.000 0.988 123 E CA 0.879 57.314 56.400 0.059 0.000 0.811 123 E CB -0.245 29.474 29.700 0.032 0.000 0.746 123 E HN 0.424 nan 8.360 nan 0.000 0.466 124 I N -0.802 119.828 120.570 0.100 0.000 3.291 124 I HA 0.112 4.282 4.170 0.000 0.000 0.279 124 I C 1.397 177.554 176.117 0.067 0.000 1.294 124 I CA 1.126 62.482 61.300 0.093 0.000 1.428 124 I CB 0.172 38.265 38.000 0.155 0.000 1.070 124 I HN 0.303 nan 8.210 nan 0.000 0.478 125 G N 0.079 108.920 108.800 0.069 0.000 2.148 125 G HA2 -0.198 3.762 3.960 0.000 0.000 0.157 125 G HA3 -0.198 3.762 3.960 0.000 0.000 0.157 125 G C 0.076 175.001 174.900 0.041 0.000 1.012 125 G CA -0.529 44.596 45.100 0.042 0.000 0.677 125 G HN 0.263 nan 8.290 nan 0.000 0.506 126 N N 0.658 119.402 118.700 0.072 0.000 2.443 126 N HA 0.423 5.163 4.740 0.000 0.000 0.295 126 N C -1.111 174.446 175.510 0.078 0.000 1.076 126 N CA -0.374 52.712 53.050 0.061 0.000 0.919 126 N CB 1.751 40.267 38.487 0.048 0.000 1.176 126 N HN 0.243 nan 8.380 nan 0.000 0.487 127 D N 1.457 121.892 120.400 0.058 0.000 2.563 127 D HA 0.105 4.745 4.640 0.000 0.000 0.222 127 D C -0.778 175.597 176.300 0.125 0.000 1.145 127 D CA -0.294 53.746 54.000 0.065 0.000 1.001 127 D CB 0.215 41.020 40.800 0.009 0.000 1.049 127 D HN 0.046 nan 8.370 nan 0.000 0.515 128 V N 3.569 123.584 119.914 0.170 0.000 2.465 128 V HA 0.580 4.700 4.120 0.000 0.000 0.279 128 V C -0.098 176.151 176.094 0.257 0.000 1.045 128 V CA -0.106 62.338 62.300 0.239 0.000 0.938 128 V CB 1.436 33.429 31.823 0.283 0.000 0.986 128 V HN 0.637 nan 8.190 nan 0.000 0.467 129 T N 2.607 117.358 114.554 0.328 0.000 2.809 129 T HA 0.612 4.962 4.350 0.000 0.000 0.284 129 T C -0.228 174.618 174.700 0.244 0.000 0.992 129 T CA -0.084 62.198 62.100 0.304 0.000 0.957 129 T CB 1.159 70.280 68.868 0.420 0.000 0.942 129 T HN 0.976 nan 8.240 nan 0.000 0.439 130 T N 1.987 116.695 114.554 0.258 0.000 2.928 130 T HA 0.686 5.036 4.350 0.000 0.000 0.284 130 T C -0.440 174.388 174.700 0.214 0.000 1.008 130 T CA -0.970 61.287 62.100 0.261 0.000 1.057 130 T CB 1.349 70.416 68.868 0.332 0.000 1.018 130 T HN 0.738 nan 8.240 nan 0.000 0.493 131 L N 1.901 123.202 121.223 0.130 0.000 2.381 131 L HA 0.477 4.817 4.340 0.000 0.000 0.274 131 L C -1.007 175.934 176.870 0.118 0.000 0.988 131 L CA -0.644 54.219 54.840 0.038 0.000 0.824 131 L CB 1.714 43.741 42.059 -0.053 0.000 1.263 131 L HN 0.991 nan 8.230 nan 0.000 0.410 132 H N 4.905 123.959 119.070 -0.026 0.000 2.638 132 H HA 0.641 5.197 4.556 0.000 0.000 0.317 132 H C -1.586 173.672 175.328 -0.115 0.000 1.006 132 H CA -0.885 55.155 56.048 -0.013 0.000 1.222 132 H CB 1.496 31.323 29.762 0.109 0.000 1.419 132 H HN 0.523 nan 8.280 nan 0.000 0.489 133 V N 5.590 125.401 119.914 -0.170 0.000 2.357 133 V HA 0.340 4.460 4.120 0.000 0.000 0.284 133 V C 0.268 175.990 176.094 -0.620 0.000 1.018 133 V CA -0.272 61.801 62.300 -0.378 0.000 0.841 133 V CB 1.264 32.898 31.823 -0.315 0.000 0.991 133 V HN 0.897 nan 8.190 nan 0.000 0.437 134 T N 3.842 117.986 114.554 -0.683 0.000 2.653 134 T HA 0.600 4.950 4.350 0.000 0.000 0.306 134 T C -1.517 172.882 174.700 -0.503 0.000 1.426 134 T CA -0.363 61.302 62.100 -0.725 0.000 1.008 134 T CB 0.980 69.519 68.868 -0.548 0.000 1.692 134 T HN 0.138 nan 8.240 nan 0.000 0.483 135 F N 2.177 122.082 119.950 -0.076 0.000 2.389 135 F HA 0.421 4.948 4.527 0.000 0.000 0.337 135 F C 2.026 177.812 175.800 -0.023 0.000 1.112 135 F CA -0.637 57.359 58.000 -0.006 0.000 1.192 135 F CB 0.474 39.541 39.000 0.112 0.000 1.185 135 F HN 0.746 nan 8.300 nan 0.000 0.552 136 E N 1.139 121.461 120.200 0.202 0.000 2.108 136 E HA -0.193 4.157 4.350 0.000 0.000 0.203 136 E C -1.249 175.406 176.600 0.091 0.000 1.022 136 E CA 1.261 57.718 56.400 0.096 0.000 0.823 136 E CB -1.205 28.541 29.700 0.076 0.000 0.744 136 E HN 0.416 nan 8.360 nan 0.000 0.456 140 I N 5.406 126.107 120.570 0.218 0.000 3.006 140 I HA 0.812 4.982 4.170 0.000 0.000 0.306 140 I C 0.104 176.196 176.117 -0.043 0.000 1.250 140 I CA -0.328 61.009 61.300 0.062 0.000 0.996 140 I CB 2.047 40.069 38.000 0.038 0.000 1.261 140 I HN 0.969 nan 8.210 nan 0.000 0.442 141 L N 3.603 124.747 121.223 -0.132 0.000 4.813 141 L HA -0.281 4.060 4.340 0.000 0.000 0.434 141 L C 1.820 178.523 176.870 -0.278 0.000 1.106 141 L CA 1.809 56.469 54.840 -0.299 0.000 0.991 141 L CB -2.135 39.629 42.059 -0.493 0.000 2.005 141 L HN 0.847 nan 8.230 nan 0.000 0.817 142 K N 0.229 120.576 120.400 -0.088 0.000 2.034 142 K HA -0.289 4.031 4.320 0.000 0.000 0.214 142 K C 1.780 178.361 176.600 -0.032 0.000 1.051 142 K CA 2.236 58.536 56.287 0.022 0.000 0.931 142 K CB 0.032 32.618 32.500 0.144 0.000 0.715 142 K HN 0.431 nan 8.250 nan 0.000 0.446 143 E N 0.521 120.699 120.200 -0.037 0.000 2.038 143 E HA -0.201 4.149 4.350 0.000 0.000 0.195 143 E C 1.779 178.344 176.600 -0.060 0.000 1.000 143 E CA 1.986 58.371 56.400 -0.025 0.000 0.803 143 E CB -0.025 29.662 29.700 -0.023 0.000 0.750 143 E HN 0.338 nan 8.360 nan 0.000 0.448 144 E N 0.154 120.269 120.200 -0.143 0.000 2.058 144 E HA -0.175 4.175 4.350 0.000 0.000 0.194 144 E C 1.987 178.538 176.600 -0.081 0.000 0.997 144 E CA 1.577 57.879 56.400 -0.164 0.000 0.801 144 E CB -0.359 29.081 29.700 -0.433 0.000 0.746 144 E HN 0.519 nan 8.360 nan 0.000 0.450 145 L N -1.750 119.346 121.223 -0.211 0.000 2.592 145 L HA 0.292 4.632 4.340 0.000 0.000 0.227 145 L C 1.268 178.124 176.870 -0.023 0.000 1.127 145 L CA 0.621 55.425 54.840 -0.059 0.000 0.884 145 L CB 0.056 42.007 42.059 -0.181 0.000 1.065 145 L HN -0.030 nan 8.230 nan 0.000 0.457 146 E N 1.117 121.317 120.200 -0.001 0.000 2.230 146 E HA -0.119 4.231 4.350 0.000 0.000 0.192 146 E C 1.655 178.307 176.600 0.086 0.000 0.987 146 E CA 0.492 56.955 56.400 0.104 0.000 0.841 146 E CB 0.285 30.056 29.700 0.118 0.000 0.783 146 E HN 0.474 nan 8.360 nan 0.000 0.481 147 K N 0.238 120.678 120.400 0.067 0.000 2.361 147 K HA 0.097 4.417 4.320 0.000 0.000 0.196 147 K C 1.591 178.240 176.600 0.083 0.000 1.039 147 K CA 0.599 56.927 56.287 0.068 0.000 1.001 147 K CB 0.307 32.841 32.500 0.056 0.000 0.795 147 K HN 0.024 nan 8.250 nan 0.000 0.495 148 A N 0.621 123.506 122.820 0.108 0.000 2.140 148 A HA 0.157 4.477 4.320 0.000 0.000 0.209 148 A C 0.674 178.322 177.584 0.107 0.000 1.181 148 A CA 0.216 52.319 52.037 0.111 0.000 0.824 148 A CB 0.256 19.351 19.000 0.159 0.000 0.879 148 A HN 0.129 nan 8.150 nan 0.000 0.480 149 V N -3.303 116.685 119.914 0.123 0.000 3.103 149 V HA 0.577 4.698 4.120 0.000 0.000 0.318 149 V C 1.330 177.499 176.094 0.126 0.000 1.114 149 V CA 0.213 62.596 62.300 0.139 0.000 1.020 149 V CB 0.806 32.735 31.823 0.177 0.000 1.085 149 V HN 0.458 nan 8.190 nan 0.000 0.446 150 T N -1.361 113.267 114.554 0.124 0.000 2.746 150 T HA -0.040 4.311 4.350 0.000 0.000 0.267 150 T C 0.904 175.670 174.700 0.111 0.000 1.039 150 T CA 1.440 63.599 62.100 0.100 0.000 1.142 150 T CB -0.146 68.771 68.868 0.083 0.000 0.866 150 T HN 0.894 nan 8.240 nan 0.000 0.444 151 R N 0.431 121.020 120.500 0.147 0.000 2.548 151 R HA 0.368 4.708 4.340 0.000 0.000 0.280 151 R C -2.189 174.238 176.300 0.211 0.000 1.061 151 R CA -0.615 55.577 56.100 0.154 0.000 0.915 151 R CB 1.491 31.869 30.300 0.131 0.000 1.210 151 R HN 0.503 nan 8.270 nan 0.000 0.442 152 H N 5.010 124.133 119.070 0.088 0.000 2.539 152 H HA 0.427 4.983 4.556 0.000 0.000 0.332 152 H C -0.810 174.559 175.328 0.068 0.000 1.031 152 H CA -0.552 55.546 56.048 0.083 0.000 1.206 152 H CB 0.837 30.643 29.762 0.074 0.000 1.446 152 H HN 0.366 nan 8.280 nan 0.000 0.496 153 I N 6.479 126.799 120.570 -0.417 0.000 2.404 153 I HA 0.277 4.447 4.170 0.000 0.000 0.293 153 I C -0.484 175.338 176.117 -0.492 0.000 0.992 153 I CA -0.905 60.179 61.300 -0.360 0.000 1.149 153 I CB 1.380 39.297 38.000 -0.138 0.000 1.315 153 I HN 0.377 nan 8.210 nan 0.000 0.446 154 V N 5.688 125.398 119.914 -0.339 0.000 2.444 154 V HA 0.397 4.517 4.120 0.000 0.000 0.294 154 V C -0.127 175.875 176.094 -0.153 0.000 1.022 154 V CA -0.634 61.539 62.300 -0.211 0.000 0.850 154 V CB 2.164 33.915 31.823 -0.120 0.000 0.992 154 V HN 0.575 nan 8.190 nan 0.000 0.426 155 E N 6.113 126.212 120.200 -0.170 0.000 2.256 155 E HA 0.310 4.660 4.350 0.000 0.000 0.243 155 E C -2.668 173.824 176.600 -0.180 0.000 0.925 155 E CA -1.919 54.389 56.400 -0.153 0.000 0.748 155 E CB 1.869 31.477 29.700 -0.154 0.000 1.206 155 E HN 0.436 nan 8.360 nan 0.000 0.428 156 P HA 0.127 nan 4.420 nan 0.000 0.286 156 P C -0.017 177.256 177.300 -0.045 0.000 1.321 156 P CA -0.332 62.711 63.100 -0.097 0.000 0.790 156 P CB 1.012 32.684 31.700 -0.048 0.000 0.897 157 V N 6.944 126.837 119.914 -0.036 0.000 2.465 157 V HA 0.252 4.372 4.120 0.000 0.000 0.279 157 V C -1.701 174.533 176.094 0.233 0.000 1.045 157 V CA -2.169 60.165 62.300 0.057 0.000 0.938 157 V CB 1.103 32.919 31.823 -0.013 0.000 0.986 157 V HN 0.518 nan 8.190 nan 0.000 0.467 158 P HA 0.068 nan 4.420 nan 0.000 0.267 158 P C -0.409 176.948 177.300 0.095 0.000 1.209 158 P CA -0.038 63.130 63.100 0.113 0.000 0.763 158 P CB 0.926 32.658 31.700 0.054 0.000 0.816 159 L N 4.789 125.999 121.223 -0.021 0.000 2.401 159 L HA 0.174 4.514 4.340 0.000 0.000 0.283 159 L C 0.762 177.534 176.870 -0.164 0.000 1.151 159 L CA -0.376 54.285 54.840 -0.298 0.000 0.942 159 L CB -0.730 41.105 42.059 -0.373 0.000 1.283 159 L HN 0.424 nan 8.230 nan 0.000 0.442 160 N N 6.469 125.096 118.700 -0.122 0.000 2.406 160 N HA 0.118 4.858 4.740 0.000 0.000 0.265 160 N C -1.647 173.826 175.510 -0.062 0.000 1.203 160 N CA -1.220 51.792 53.050 -0.063 0.000 0.945 160 N CB 0.935 39.403 38.487 -0.033 0.000 1.165 160 N HN 0.421 nan 8.380 nan 0.000 0.485 161 P HA 0.019 nan 4.420 nan 0.000 0.249 161 P C -0.525 176.765 177.300 -0.018 0.000 1.241 161 P CA 0.460 63.539 63.100 -0.034 0.000 0.781 161 P CB 0.204 31.883 31.700 -0.036 0.000 1.088 162 N N 0.063 118.754 118.700 -0.015 0.000 2.238 162 N HA 0.115 4.855 4.740 0.000 0.000 0.222 162 N C 0.210 175.719 175.510 -0.002 0.000 1.133 162 N CA 0.133 53.179 53.050 -0.008 0.000 0.854 162 N CB 0.765 39.247 38.487 -0.008 0.000 1.041 162 N HN 0.414 nan 8.380 nan 0.000 0.510 163 Q N 0.619 120.420 119.800 0.001 0.000 2.379 163 Q HA 0.146 4.486 4.340 0.000 0.000 0.278 163 Q C -1.159 174.860 176.000 0.031 0.000 1.068 163 Q CA -0.994 54.815 55.803 0.009 0.000 0.816 163 Q CB 2.140 30.879 28.738 0.001 0.000 1.387 163 Q HN 0.184 nan 8.270 nan 0.000 0.413 164 D N 0.686 121.108 120.400 0.038 0.000 2.419 164 D HA -0.109 4.531 4.640 0.000 0.000 0.236 164 D C 0.456 176.825 176.300 0.114 0.000 1.165 164 D CA -0.032 54.011 54.000 0.072 0.000 0.882 164 D CB 0.727 41.560 40.800 0.055 0.000 1.201 164 D HN 0.500 nan 8.370 nan 0.000 0.443 165 F N 0.831 120.770 119.950 -0.018 0.000 2.250 165 F HA -0.170 4.357 4.527 0.000 0.000 0.301 165 F C 2.043 177.870 175.800 0.045 0.000 1.077 165 F CA 0.700 58.697 58.000 -0.005 0.000 1.348 165 F CB -0.336 38.659 39.000 -0.009 0.000 1.040 165 F HN 0.375 nan 8.300 nan 0.000 0.509 166 L N 0.582 121.819 121.223 0.024 0.000 2.017 166 L HA -0.094 4.246 4.340 0.000 0.000 0.208 166 L C 2.471 179.299 176.870 -0.069 0.000 1.073 166 L CA 2.167 56.982 54.840 -0.042 0.000 0.745 166 L CB -1.362 40.705 42.059 0.013 0.000 0.894 166 L HN 0.083 nan 8.230 nan 0.000 0.432 167 A N -0.808 121.990 122.820 -0.036 0.000 1.978 167 A HA -0.170 4.150 4.320 0.000 0.000 0.220 167 A C 1.303 178.867 177.584 -0.034 0.000 1.170 167 A CA 1.337 53.359 52.037 -0.025 0.000 0.636 167 A CB -1.073 17.922 19.000 -0.008 0.000 0.810 167 A HN 0.654 nan 8.150 nan 0.000 0.448 171 N N 0.757 119.457 118.700 0.001 0.000 2.216 171 N HA -0.065 4.675 4.740 0.000 0.000 0.183 171 N C 1.567 177.039 175.510 -0.063 0.000 1.017 171 N CA 1.711 54.760 53.050 -0.001 0.000 0.861 171 N CB 0.021 38.544 38.487 0.060 0.000 0.986 171 N HN 0.051 nan 8.380 nan 0.000 0.428 172 V N 1.054 120.892 119.914 -0.126 0.000 2.358 172 V HA -0.134 3.986 4.120 0.000 0.000 0.246 172 V C 2.239 178.209 176.094 -0.208 0.000 1.047 172 V CA 1.365 63.491 62.300 -0.288 0.000 1.035 172 V CB -0.625 30.857 31.823 -0.568 0.000 0.658 172 V HN 0.236 nan 8.190 nan 0.000 0.452 173 S N -0.618 115.008 115.700 -0.123 0.000 2.368 173 S HA -0.230 4.240 4.470 0.000 0.000 0.225 173 S C 2.039 176.592 174.600 -0.078 0.000 1.030 173 S CA 1.266 59.415 58.200 -0.085 0.000 0.999 173 S CB -0.294 62.881 63.200 -0.042 0.000 0.844 173 S HN 0.557 nan 8.310 nan 0.000 0.459 174 Q N 0.912 120.672 119.800 -0.067 0.000 2.016 174 Q HA -0.021 4.320 4.340 0.000 0.000 0.200 174 Q C 2.365 178.324 176.000 -0.069 0.000 0.978 174 Q CA 1.245 57.015 55.803 -0.054 0.000 0.833 174 Q CB -0.513 28.202 28.738 -0.039 0.000 0.895 174 Q HN 0.347 nan 8.270 nan 0.000 0.427 175 R N 0.903 121.349 120.500 -0.089 0.000 2.159 175 R HA -0.125 4.215 4.340 0.000 0.000 0.237 175 R C 2.043 178.274 176.300 -0.116 0.000 1.131 175 R CA 0.774 56.813 56.100 -0.101 0.000 0.982 175 R CB -0.585 29.640 30.300 -0.125 0.000 0.868 175 R HN 0.216 nan 8.270 nan 0.000 0.453 176 L N 0.396 121.540 121.223 -0.131 0.000 2.072 176 L HA -0.024 4.316 4.340 0.000 0.000 0.205 176 L C 1.577 178.382 176.870 -0.108 0.000 1.079 176 L CA 1.804 56.564 54.840 -0.134 0.000 0.752 176 L CB -0.249 41.722 42.059 -0.145 0.000 0.906 176 L HN 0.115 nan 8.230 nan 0.000 0.436 177 K N -0.494 119.856 120.400 -0.083 0.000 2.025 177 K HA -0.139 4.181 4.320 0.000 0.000 0.207 177 K C 1.904 178.463 176.600 -0.068 0.000 1.049 177 K CA 1.686 57.934 56.287 -0.066 0.000 0.933 177 K CB -0.323 32.153 32.500 -0.041 0.000 0.714 177 K HN 0.391 nan 8.250 nan 0.000 0.438 178 E N 1.126 121.290 120.200 -0.060 0.000 2.049 178 E HA -0.199 4.151 4.350 0.000 0.000 0.198 178 E C 2.118 178.679 176.600 -0.064 0.000 1.007 178 E CA 1.021 57.391 56.400 -0.051 0.000 0.809 178 E CB 0.007 29.681 29.700 -0.044 0.000 0.749 178 E HN 0.058 nan 8.360 nan 0.000 0.450 179 K N 0.852 121.203 120.400 -0.082 0.000 2.097 179 K HA -0.078 4.242 4.320 0.000 0.000 0.205 179 K C 2.099 178.629 176.600 -0.116 0.000 1.050 179 K CA 0.599 56.833 56.287 -0.089 0.000 0.938 179 K CB -0.323 32.117 32.500 -0.099 0.000 0.718 179 K HN 0.026 nan 8.250 nan 0.000 0.442 180 V N 0.817 120.643 119.914 -0.146 0.000 2.270 180 V HA -0.209 3.911 4.120 0.000 0.000 0.245 180 V C 2.521 178.476 176.094 -0.231 0.000 1.043 180 V CA 1.883 64.056 62.300 -0.211 0.000 1.014 180 V CB -0.457 31.244 31.823 -0.204 0.000 0.645 180 V HN 0.256 nan 8.190 nan 0.000 0.447 181 R N 1.069 121.467 120.500 -0.170 0.000 2.119 181 R HA -0.251 4.089 4.340 0.000 0.000 0.246 181 R C 2.243 178.462 176.300 -0.135 0.000 1.146 181 R CA 2.446 58.455 56.100 -0.152 0.000 0.962 181 R CB -0.691 29.592 30.300 -0.030 0.000 0.863 181 R HN 0.692 nan 8.270 nan 0.000 0.442 182 E N -0.316 119.836 120.200 -0.080 0.000 2.150 182 E HA -0.154 4.196 4.350 0.000 0.000 0.193 182 E C 1.758 178.348 176.600 -0.016 0.000 0.985 182 E CA 1.169 57.548 56.400 -0.034 0.000 0.814 182 E CB -0.056 29.630 29.700 -0.023 0.000 0.752 182 E HN 0.493 nan 8.360 nan 0.000 0.466 183 L N 0.141 121.337 121.223 -0.044 0.000 2.270 183 L HA -0.059 4.281 4.340 0.000 0.000 0.210 183 L C 1.962 178.946 176.870 0.190 0.000 1.104 183 L CA 0.032 54.921 54.840 0.082 0.000 0.804 183 L CB 0.069 42.123 42.059 -0.009 0.000 0.937 183 L HN 0.200 nan 8.230 nan 0.000 0.450 184 L N -0.776 120.373 121.223 -0.124 0.000 2.249 184 L HA -0.039 4.302 4.340 0.000 0.000 0.207 184 L C 2.287 179.056 176.870 -0.169 0.000 1.090 184 L CA 1.328 56.029 54.840 -0.231 0.000 0.802 184 L CB -0.429 41.110 42.059 -0.866 0.000 0.947 184 L HN 0.158 nan 8.230 nan 0.000 0.453 185 E N -1.542 118.587 120.200 -0.118 0.000 2.285 185 E HA -0.089 4.261 4.350 0.000 0.000 0.194 185 E C 1.921 178.593 176.600 0.119 0.000 0.997 185 E CA 0.542 57.041 56.400 0.165 0.000 0.845 185 E CB 0.327 30.132 29.700 0.174 0.000 0.782 185 E HN 0.372 nan 8.360 nan 0.000 0.491 186 S N 0.172 115.925 115.700 0.088 0.000 2.407 186 S HA -0.031 4.439 4.470 0.000 0.000 0.160 186 S C 0.533 175.171 174.600 0.063 0.000 1.066 186 S CA -0.102 58.144 58.200 0.076 0.000 1.501 186 S CB -0.297 62.951 63.200 0.080 0.000 0.675 186 S HN 0.282 nan 8.310 nan 0.000 0.421 187 E N 1.037 121.267 120.200 0.049 0.000 2.421 187 E HA 0.212 4.562 4.350 0.000 0.000 0.253 187 E C -1.005 175.512 176.600 -0.138 0.000 1.277 187 E CA -0.364 55.972 56.400 -0.107 0.000 0.968 187 E CB 0.044 29.571 29.700 -0.288 0.000 1.040 187 E HN 0.421 nan 8.360 nan 0.000 0.512 188 D N -0.098 120.107 120.400 -0.325 0.000 2.248 188 D HA 0.325 4.965 4.640 0.000 0.000 0.246 188 D C -1.002 175.011 176.300 -0.478 0.000 1.027 188 D CA -0.283 53.596 54.000 -0.202 0.000 0.853 188 D CB 0.790 41.539 40.800 -0.085 0.000 1.243 188 D HN 0.357 nan 8.370 nan 0.000 0.462 189 W N 0.185 121.477 121.300 -0.014 0.000 2.799 189 W HA 0.323 4.983 4.660 0.000 0.000 0.349 189 W C 0.933 177.446 176.519 -0.011 0.000 1.100 189 W CA -0.658 56.675 57.345 -0.020 0.000 1.174 189 W CB 1.131 30.568 29.460 -0.037 0.000 1.427 189 W HN 0.188 nan 8.180 nan 0.000 0.547 190 D N 0.394 120.922 120.400 0.213 0.000 2.338 190 D HA 0.135 4.776 4.640 0.000 0.000 0.208 190 D C -0.361 176.006 176.300 0.111 0.000 0.997 190 D CA 0.750 54.828 54.000 0.131 0.000 0.880 190 D CB 1.034 41.895 40.800 0.101 0.000 0.980 190 D HN 0.135 nan 8.370 nan 0.000 0.509 191 L N 0.023 121.302 121.223 0.094 0.000 2.582 191 L HA 0.443 4.783 4.340 0.000 0.000 0.257 191 L C -2.048 174.803 176.870 -0.033 0.000 0.974 191 L CA -0.851 53.969 54.840 -0.033 0.000 0.851 191 L CB 2.446 44.336 42.059 -0.281 0.000 1.424 191 L HN -0.273 nan 8.230 nan 0.000 0.412 192 V N 4.108 123.996 119.914 -0.044 0.000 2.638 192 V HA 0.717 4.837 4.120 0.000 0.000 0.306 192 V C -1.364 174.782 176.094 0.088 0.000 1.052 192 V CA -0.282 61.993 62.300 -0.042 0.000 0.885 192 V CB 1.590 33.344 31.823 -0.116 0.000 0.999 192 V HN 0.814 nan 8.190 nan 0.000 0.424 196 G N 5.969 114.683 108.800 -0.144 0.000 2.430 196 G HA2 0.657 4.617 3.960 0.000 0.000 0.300 196 G HA3 0.657 4.617 3.960 0.000 0.000 0.300 196 G C -3.457 171.365 174.900 -0.129 0.000 1.330 196 G CA -0.224 44.838 45.100 -0.064 0.000 0.813 196 G HN 0.721 nan 8.290 nan 0.000 0.487 197 P HA 0.066 nan 4.420 nan 0.000 0.266 197 P C 1.137 178.365 177.300 -0.120 0.000 1.193 197 P CA -0.031 63.018 63.100 -0.085 0.000 0.770 197 P CB 1.439 33.127 31.700 -0.019 0.000 0.836 198 V N 2.770 122.597 119.914 -0.145 0.000 3.026 198 V HA -0.111 4.009 4.120 0.000 0.000 0.265 198 V C 2.095 178.157 176.094 -0.054 0.000 1.121 198 V CA 2.530 64.763 62.300 -0.111 0.000 1.142 198 V CB -1.222 30.558 31.823 -0.072 0.000 0.730 198 V HN 0.794 nan 8.190 nan 0.000 0.503 199 G N -1.270 107.508 108.800 -0.038 0.000 2.494 199 G HA2 -0.113 3.847 3.960 0.000 0.000 0.216 199 G HA3 -0.113 3.847 3.960 0.000 0.000 0.216 199 G C 1.217 176.112 174.900 -0.009 0.000 1.140 199 G CA 0.704 45.794 45.100 -0.016 0.000 0.801 199 G HN 0.555 nan 8.290 nan 0.000 0.536 200 D N 0.186 120.578 120.400 -0.013 0.000 2.301 200 D HA -0.011 4.630 4.640 0.000 0.000 0.206 200 D C 2.516 178.804 176.300 -0.019 0.000 0.979 200 D CA 0.332 54.324 54.000 -0.015 0.000 0.874 200 D CB 0.079 40.872 40.800 -0.011 0.000 0.968 200 D HN 0.330 nan 8.370 nan 0.000 0.510 201 Q N 0.766 120.547 119.800 -0.033 0.000 2.167 201 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 201 Q C 1.939 177.963 176.000 0.041 0.000 0.970 201 Q CA 0.900 56.690 55.803 -0.021 0.000 0.855 201 Q CB 0.137 28.842 28.738 -0.055 0.000 0.911 201 Q HN 0.252 nan 8.270 nan 0.000 0.438 202 K N 0.694 121.110 120.400 0.026 0.000 2.007 202 K HA -0.131 4.189 4.320 0.000 0.000 0.206 202 K C 2.128 178.803 176.600 0.126 0.000 1.047 202 K CA 1.069 57.394 56.287 0.064 0.000 0.937 202 K CB -0.036 32.476 32.500 0.020 0.000 0.718 202 K HN 0.213 nan 8.250 nan 0.000 0.438 203 Q N 0.455 120.292 119.800 0.063 0.000 2.170 203 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 203 Q C 2.093 178.118 176.000 0.042 0.000 0.976 203 Q CA 1.152 56.984 55.803 0.048 0.000 0.858 203 Q CB 0.028 28.773 28.738 0.012 0.000 0.907 203 Q HN 0.107 nan 8.270 nan 0.000 0.433 204 V N 0.220 120.156 119.914 0.036 0.000 2.719 204 V HA -0.179 3.941 4.120 0.000 0.000 0.252 204 V C 1.732 177.848 176.094 0.037 0.000 1.065 204 V CA 1.192 63.493 62.300 0.002 0.000 1.086 204 V CB -0.460 31.345 31.823 -0.031 0.000 0.700 204 V HN 0.324 nan 8.190 nan 0.000 0.467 205 F N 1.429 121.359 119.950 -0.033 0.000 2.234 205 F HA -0.104 4.423 4.527 0.000 0.000 0.299 205 F C 2.345 178.148 175.800 0.005 0.000 1.087 205 F CA 1.418 59.409 58.000 -0.014 0.000 1.340 205 F CB 0.024 39.020 39.000 -0.007 0.000 1.031 205 F HN 0.138 nan 8.300 nan 0.000 0.500 206 E N 0.396 120.612 120.200 0.026 0.000 2.110 206 E HA -0.142 4.208 4.350 0.000 0.000 0.193 206 E C 2.547 179.091 176.600 -0.092 0.000 0.988 206 E CA 1.386 57.758 56.400 -0.045 0.000 0.804 206 E CB -1.006 28.729 29.700 0.058 0.000 0.745 206 E HN 0.382 nan 8.360 nan 0.000 0.458 207 V N 1.108 120.993 119.914 -0.050 0.000 2.515 207 V HA -0.163 3.957 4.120 0.000 0.000 0.250 207 V C 2.465 178.565 176.094 0.010 0.000 1.058 207 V CA 1.071 63.372 62.300 0.001 0.000 1.064 207 V CB -0.317 31.482 31.823 -0.040 0.000 0.675 207 V HN 0.055 nan 8.190 nan 0.000 0.461 208 V N 1.143 120.984 119.914 -0.121 0.000 2.407 208 V HA -0.194 3.926 4.120 0.000 0.000 0.245 208 V C 2.409 178.418 176.094 -0.143 0.000 1.041 208 V CA 2.010 64.233 62.300 -0.129 0.000 1.040 208 V CB -0.765 30.955 31.823 -0.171 0.000 0.671 208 V HN 0.750 nan 8.190 nan 0.000 0.455 209 K N 1.076 121.250 120.400 -0.378 0.000 2.360 209 K HA -0.209 4.112 4.320 0.000 0.000 0.201 209 K C 1.770 178.288 176.600 -0.136 0.000 1.046 209 K CA 1.883 57.963 56.287 -0.344 0.000 0.945 209 K CB -0.250 31.903 32.500 -0.578 0.000 0.750 209 K HN 0.429 nan 8.250 nan 0.000 0.464 210 E N 0.342 120.508 120.200 -0.058 0.000 2.150 210 E HA -0.141 4.209 4.350 0.000 0.000 0.193 210 E C 0.669 177.190 176.600 -0.132 0.000 0.985 210 E CA 1.112 57.482 56.400 -0.050 0.000 0.814 210 E CB 0.002 29.730 29.700 0.045 0.000 0.752 210 E HN 0.558 nan 8.360 nan 0.000 0.466 211 Y N -1.344 118.917 120.300 -0.065 0.000 2.458 211 Y HA 0.350 4.901 4.550 0.000 0.000 0.256 211 Y C 1.353 177.243 175.900 -0.016 0.000 1.159 211 Y CA 0.251 58.336 58.100 -0.026 0.000 1.261 211 Y CB 1.012 39.471 38.460 -0.003 0.000 1.119 211 Y HN 0.139 nan 8.280 nan 0.000 0.524 212 G N 0.524 109.373 108.800 0.081 0.000 2.147 212 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 212 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 212 G C -0.299 174.642 174.900 0.068 0.000 1.005 212 G CA 0.231 45.361 45.100 0.050 0.000 0.713 212 G HN 0.120 nan 8.290 nan 0.000 0.515 213 V N 2.618 122.577 119.914 0.075 0.000 2.407 213 V HA 0.492 4.612 4.120 0.000 0.000 0.278 213 V C -0.460 175.656 176.094 0.038 0.000 1.037 213 V CA -1.180 61.162 62.300 0.070 0.000 0.900 213 V CB 1.446 33.314 31.823 0.075 0.000 0.983 213 V HN 0.307 nan 8.190 nan 0.000 0.459 217 E N 1.232 121.509 120.200 0.129 0.000 2.790 217 E HA 0.379 4.729 4.350 0.000 0.000 0.256 217 E C -0.262 176.394 176.600 0.093 0.000 1.246 217 E CA -0.541 55.894 56.400 0.058 0.000 1.041 217 E CB 0.486 30.243 29.700 0.094 0.000 1.272 217 E HN 0.532 nan 8.360 nan 0.000 0.603 218 H N 0.000 119.029 119.070 -0.068 0.000 2.539 218 H HA 0.000 4.556 4.556 0.000 0.000 0.296 218 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 218 H CB 0.000 29.733 29.762 -0.048 0.000 1.292 218 H HN 0.000 nan 8.280 nan 0.000 0.496