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_F 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 -0.001 0.000 0.244 88 G C 0.000 174.896 174.900 -0.006 0.000 0.946 88 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 89 P HA 0.594 nan 4.420 nan 0.000 0.276 89 P C -0.695 176.597 177.300 -0.013 0.000 1.230 89 P CA -0.131 62.963 63.100 -0.010 0.000 0.776 89 P CB 1.351 33.044 31.700 -0.012 0.000 0.888 90 L N 0.798 122.013 121.223 -0.014 0.000 2.257 90 L HA 0.604 4.944 4.340 -0.001 0.000 0.257 90 L C 1.051 177.908 176.870 -0.022 0.000 1.033 90 L CA -1.352 53.477 54.840 -0.018 0.000 0.835 90 L CB 1.581 43.630 42.059 -0.018 0.000 1.398 90 L HN 0.493 nan 8.230 nan 0.000 0.429 91 G N -0.336 108.447 108.800 -0.028 0.000 2.614 91 G HA2 0.195 4.154 3.960 -0.001 0.000 0.239 91 G HA3 0.195 4.154 3.960 -0.001 0.000 0.239 91 G C -0.168 174.720 174.900 -0.021 0.000 1.240 91 G CA -0.244 44.838 45.100 -0.030 0.000 0.842 91 G HN 0.501 nan 8.290 nan 0.000 0.584 92 T N 3.510 118.066 114.554 0.003 0.000 2.792 92 T HA 0.183 4.532 4.350 -0.001 0.000 0.286 92 T C -1.629 173.071 174.700 0.000 0.000 0.970 92 T CA -0.154 61.970 62.100 0.039 0.000 1.187 92 T CB 0.509 69.463 68.868 0.144 0.000 0.915 92 T HN 0.424 nan 8.240 nan 0.000 0.529 93 P HA 0.266 nan 4.420 nan 0.000 0.266 93 P C -0.693 176.606 177.300 -0.001 0.000 1.215 93 P CA -0.169 62.927 63.100 -0.007 0.000 0.763 93 P CB 0.784 32.493 31.700 0.016 0.000 0.806 94 V N 5.606 125.489 119.914 -0.052 0.000 2.876 94 V HA 0.506 4.625 4.120 -0.001 0.000 0.312 94 V C -1.844 174.292 176.094 0.071 0.000 1.085 94 V CA -1.744 60.537 62.300 -0.031 0.000 0.945 94 V CB 1.843 33.491 31.823 -0.291 0.000 1.017 94 V HN 0.631 nan 8.190 nan 0.000 0.428 98 K N 1.287 121.491 120.400 -0.328 0.000 2.250 98 K HA 0.289 4.608 4.320 -0.001 0.000 0.280 98 K C -0.278 176.138 176.600 -0.307 0.000 1.098 98 K CA -0.088 56.080 56.287 -0.199 0.000 0.916 98 K CB 0.245 32.678 32.500 -0.112 0.000 1.209 98 K HN 0.308 nan 8.250 nan 0.000 0.461 99 F N 0.776 120.620 119.950 -0.177 0.000 2.698 99 F HA 0.102 4.629 4.527 -0.000 0.000 0.295 99 F C 1.656 177.389 175.800 -0.112 0.000 1.124 99 F CA 0.473 58.377 58.000 -0.159 0.000 1.426 99 F CB 0.465 39.315 39.000 -0.250 0.000 1.120 99 F HN 0.842 nan 8.300 nan 0.000 0.583 100 G N 0.232 109.070 108.800 0.063 0.000 2.952 100 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.226 100 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.226 100 G C -0.352 174.562 174.900 0.023 0.000 1.462 100 G CA -0.476 44.638 45.100 0.024 0.000 1.157 100 G HN 0.136 nan 8.290 nan 0.000 0.544 101 K N 1.173 121.587 120.400 0.023 0.000 2.253 101 K HA 0.674 4.994 4.320 -0.001 0.000 0.277 101 K C -0.407 176.309 176.600 0.194 0.000 1.053 101 K CA -0.473 55.838 56.287 0.039 0.000 0.892 101 K CB 0.254 32.675 32.500 -0.132 0.000 1.102 101 K HN 0.391 nan 8.250 nan 0.000 0.469 102 I N 4.850 125.551 120.570 0.218 0.000 2.441 102 I HA 0.239 4.408 4.170 -0.001 0.000 0.295 102 I C -0.823 175.484 176.117 0.317 0.000 0.994 102 I CA -1.291 60.113 61.300 0.172 0.000 1.144 102 I CB 1.693 39.616 38.000 -0.128 0.000 1.314 102 I HN 0.447 nan 8.210 nan 0.000 0.445 103 L N 6.721 127.998 121.223 0.090 0.000 2.283 103 L HA 0.627 4.966 4.340 -0.001 0.000 0.281 103 L C -0.044 176.820 176.870 -0.011 0.000 1.033 103 L CA -0.279 54.434 54.840 -0.212 0.000 0.848 103 L CB 0.673 42.186 42.059 -0.909 0.000 1.226 103 L HN 0.660 nan 8.230 nan 0.000 0.429 104 A N 6.886 129.798 122.820 0.153 0.000 2.279 104 A HA 0.647 4.966 4.320 -0.001 0.000 0.306 104 A C -0.253 177.425 177.584 0.155 0.000 1.300 104 A CA -0.378 51.838 52.037 0.299 0.000 0.925 104 A CB -0.266 18.992 19.000 0.429 0.000 1.152 104 A HN 0.710 nan 8.150 nan 0.000 0.544 105 I N 2.114 122.722 120.570 0.063 0.000 2.437 105 I HA 0.577 4.746 4.170 -0.001 0.000 0.298 105 I C 0.759 176.868 176.117 -0.013 0.000 0.984 105 I CA -0.392 60.904 61.300 -0.007 0.000 1.214 105 I CB 2.194 40.145 38.000 -0.082 0.000 1.365 105 I HN 0.650 nan 8.210 nan 0.000 0.469 106 G N 4.237 113.055 108.800 0.030 0.000 2.737 106 G HA2 0.667 4.627 3.960 -0.001 0.000 0.290 106 G HA3 0.667 4.627 3.960 -0.001 0.000 0.290 106 G C -1.041 173.923 174.900 0.107 0.000 1.482 106 G CA -0.413 44.707 45.100 0.034 0.000 1.017 106 G HN 0.763 nan 8.290 nan 0.000 0.529 107 A N 2.536 125.391 122.820 0.058 0.000 2.301 107 A HA 0.850 5.169 4.320 -0.001 0.000 0.312 107 A C 0.334 178.003 177.584 0.142 0.000 1.182 107 A CA -0.380 51.652 52.037 -0.008 0.000 0.826 107 A CB 0.238 19.220 19.000 -0.031 0.000 1.134 107 A HN 1.223 nan 8.150 nan 0.000 0.501 108 Y N -0.001 120.356 120.300 0.096 0.000 2.875 108 Y HA -0.420 4.130 4.550 -0.000 0.000 0.467 108 Y C 2.450 178.490 175.900 0.234 0.000 1.183 108 Y CA 2.213 60.389 58.100 0.127 0.000 2.568 108 Y CB -1.299 37.204 38.460 0.072 0.000 1.216 108 Y HN 0.948 nan 8.280 nan 0.000 0.629 109 T N -0.977 113.776 114.554 0.332 0.000 3.160 109 T HA 0.136 4.485 4.350 -0.001 0.000 0.257 109 T C 1.658 176.411 174.700 0.089 0.000 1.147 109 T CA 0.816 63.019 62.100 0.170 0.000 1.064 109 T CB -0.749 68.190 68.868 0.119 0.000 0.949 109 T HN 0.856 nan 8.240 nan 0.000 0.526 110 G N 1.349 110.217 108.800 0.113 0.000 2.498 110 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.219 110 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.219 110 G C 1.245 176.144 174.900 -0.003 0.000 1.119 110 G CA 0.527 45.656 45.100 0.049 0.000 0.766 110 G HN 0.541 nan 8.290 nan 0.000 0.552 111 I N 0.788 121.311 120.570 -0.079 0.000 2.493 111 I HA -0.090 4.080 4.170 -0.001 0.000 0.254 111 I C 2.658 178.714 176.117 -0.102 0.000 1.160 111 I CA 0.627 61.807 61.300 -0.200 0.000 1.445 111 I CB 0.012 37.566 38.000 -0.743 0.000 1.086 111 I HN 0.045 nan 8.210 nan 0.000 0.433 112 V N 0.308 120.181 119.914 -0.068 0.000 2.332 112 V HA -0.324 3.796 4.120 -0.001 0.000 0.248 112 V C 2.460 178.587 176.094 0.055 0.000 1.055 112 V CA 2.313 64.610 62.300 -0.006 0.000 1.038 112 V CB -0.872 30.951 31.823 0.000 0.000 0.651 112 V HN 0.537 nan 8.190 nan 0.000 0.450 113 E N -0.134 120.085 120.200 0.033 0.000 2.112 113 E HA -0.155 4.194 4.350 -0.001 0.000 0.190 113 E C 2.204 178.837 176.600 0.055 0.000 0.979 113 E CA 1.232 57.652 56.400 0.034 0.000 0.814 113 E CB 0.080 29.794 29.700 0.022 0.000 0.762 113 E HN 0.436 nan 8.360 nan 0.000 0.460 114 V N 0.573 120.542 119.914 0.092 0.000 2.667 114 V HA -0.192 3.927 4.120 -0.001 0.000 0.252 114 V C 1.925 178.072 176.094 0.088 0.000 1.065 114 V CA 1.643 64.032 62.300 0.147 0.000 1.083 114 V CB -0.681 31.265 31.823 0.206 0.000 0.692 114 V HN 0.448 nan 8.190 nan 0.000 0.468 115 Y N 3.405 123.672 120.300 -0.055 0.000 1.993 115 Y HA -0.098 4.451 4.550 -0.001 0.000 0.267 115 Y C 0.007 175.855 175.900 -0.087 0.000 1.155 115 Y CA 2.550 60.603 58.100 -0.079 0.000 1.105 115 Y CB -2.087 36.316 38.460 -0.095 0.000 0.960 115 Y HN 0.347 nan 8.280 nan 0.000 0.486 116 P HA -0.192 nan 4.420 nan 0.000 0.219 116 P C 1.852 178.918 177.300 -0.390 0.000 1.146 116 P CA 2.148 64.949 63.100 -0.498 0.000 0.808 116 P CB -0.244 31.277 31.700 -0.299 0.000 0.779 117 I N 0.097 120.454 120.570 -0.356 0.000 2.233 117 I HA -0.166 4.003 4.170 -0.001 0.000 0.243 117 I C 2.628 178.398 176.117 -0.579 0.000 1.093 117 I CA 1.386 62.338 61.300 -0.579 0.000 1.380 117 I CB -0.852 36.739 38.000 -0.682 0.000 1.067 117 I HN -0.090 nan 8.210 nan 0.000 0.413 118 A N 0.608 123.280 122.820 -0.247 0.000 1.969 118 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 118 A C 2.363 179.968 177.584 0.035 0.000 1.169 118 A CA 1.653 53.716 52.037 0.043 0.000 0.635 118 A CB -0.472 18.623 19.000 0.158 0.000 0.810 118 A HN 0.334 nan 8.150 nan 0.000 0.445 119 K N -0.275 120.054 120.400 -0.119 0.000 2.026 119 K HA -0.067 4.252 4.320 -0.001 0.000 0.208 119 K C 2.109 178.666 176.600 -0.072 0.000 1.048 119 K CA 1.198 57.411 56.287 -0.124 0.000 0.929 119 K CB -0.299 31.992 32.500 -0.348 0.000 0.713 119 K HN 0.363 nan 8.250 nan 0.000 0.439 120 A N 0.248 122.984 122.820 -0.140 0.000 1.969 120 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 120 A C 1.711 179.340 177.584 0.074 0.000 1.169 120 A CA 0.875 52.859 52.037 -0.089 0.000 0.635 120 A CB -0.685 18.200 19.000 -0.193 0.000 0.810 120 A HN 0.493 nan 8.150 nan 0.000 0.445 121 W N -0.087 121.196 121.300 -0.027 0.000 2.418 121 W HA -0.054 4.606 4.660 -0.001 0.000 0.292 121 W C 2.370 178.908 176.519 0.033 0.000 1.213 121 W CA 1.275 58.629 57.345 0.016 0.000 1.283 121 W CB -0.853 28.616 29.460 0.015 0.000 1.119 121 W HN 0.534 nan 8.180 nan 0.000 0.542 122 Q N 0.902 120.854 119.800 0.255 0.000 2.046 122 Q HA -0.224 4.115 4.340 -0.001 0.000 0.200 122 Q C 2.038 178.105 176.000 0.111 0.000 0.975 122 Q CA 2.178 58.077 55.803 0.159 0.000 0.836 122 Q CB -0.470 28.344 28.738 0.126 0.000 0.896 122 Q HN 0.050 nan 8.270 nan 0.000 0.428 123 E N -0.410 119.843 120.200 0.088 0.000 2.160 123 E HA -0.142 4.208 4.350 -0.001 0.000 0.195 123 E C 1.268 177.906 176.600 0.064 0.000 0.991 123 E CA 0.909 57.344 56.400 0.057 0.000 0.810 123 E CB -0.253 29.465 29.700 0.030 0.000 0.742 123 E HN 0.426 nan 8.360 nan 0.000 0.466 124 I N -0.768 119.861 120.570 0.099 0.000 3.291 124 I HA 0.111 4.280 4.170 -0.001 0.000 0.279 124 I C 1.385 177.544 176.117 0.069 0.000 1.294 124 I CA 1.124 62.480 61.300 0.093 0.000 1.428 124 I CB 0.143 38.236 38.000 0.155 0.000 1.070 124 I HN 0.306 nan 8.210 nan 0.000 0.478 125 G N 0.121 108.963 108.800 0.071 0.000 2.143 125 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.175 125 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.175 125 G C 0.071 174.997 174.900 0.044 0.000 1.004 125 G CA -0.524 44.603 45.100 0.044 0.000 0.671 125 G HN 0.265 nan 8.290 nan 0.000 0.512 126 N N 0.638 119.383 118.700 0.075 0.000 2.443 126 N HA 0.427 5.166 4.740 -0.001 0.000 0.295 126 N C -1.112 174.445 175.510 0.078 0.000 1.076 126 N CA -0.383 52.705 53.050 0.063 0.000 0.919 126 N CB 1.752 40.269 38.487 0.050 0.000 1.176 126 N HN 0.245 nan 8.380 nan 0.000 0.487 127 D N 1.451 121.886 120.400 0.058 0.000 2.522 127 D HA 0.108 4.747 4.640 -0.001 0.000 0.218 127 D C -0.791 175.583 176.300 0.125 0.000 1.149 127 D CA -0.294 53.745 54.000 0.065 0.000 0.981 127 D CB 0.230 41.035 40.800 0.008 0.000 1.041 127 D HN 0.045 nan 8.370 nan 0.000 0.518 128 V N 3.628 123.643 119.914 0.168 0.000 2.465 128 V HA 0.590 4.709 4.120 -0.001 0.000 0.279 128 V C -0.114 176.135 176.094 0.257 0.000 1.045 128 V CA -0.104 62.339 62.300 0.238 0.000 0.938 128 V CB 1.432 33.423 31.823 0.280 0.000 0.986 128 V HN 0.642 nan 8.190 nan 0.000 0.467 129 T N 2.580 117.331 114.554 0.329 0.000 2.809 129 T HA 0.619 4.968 4.350 -0.001 0.000 0.284 129 T C -0.234 174.613 174.700 0.245 0.000 0.992 129 T CA -0.091 62.191 62.100 0.305 0.000 0.957 129 T CB 1.207 70.329 68.868 0.423 0.000 0.942 129 T HN 0.974 nan 8.240 nan 0.000 0.439 130 T N 1.896 116.604 114.554 0.257 0.000 2.928 130 T HA 0.685 5.034 4.350 -0.001 0.000 0.284 130 T C -0.453 174.374 174.700 0.211 0.000 1.008 130 T CA -0.970 61.286 62.100 0.261 0.000 1.057 130 T CB 1.342 70.409 68.868 0.331 0.000 1.018 130 T HN 0.742 nan 8.240 nan 0.000 0.493 131 L N 2.005 123.306 121.223 0.131 0.000 2.376 131 L HA 0.469 4.809 4.340 -0.001 0.000 0.275 131 L C -0.995 175.948 176.870 0.122 0.000 0.987 131 L CA -0.628 54.238 54.840 0.043 0.000 0.828 131 L CB 1.657 43.686 42.059 -0.050 0.000 1.249 131 L HN 0.990 nan 8.230 nan 0.000 0.409 132 H N 4.952 124.012 119.070 -0.018 0.000 2.638 132 H HA 0.641 5.196 4.556 -0.001 0.000 0.317 132 H C -1.574 173.689 175.328 -0.107 0.000 1.006 132 H CA -0.877 55.167 56.048 -0.006 0.000 1.222 132 H CB 1.489 31.320 29.762 0.115 0.000 1.419 132 H HN 0.522 nan 8.280 nan 0.000 0.489 133 V N 5.565 125.368 119.914 -0.184 0.000 2.357 133 V HA 0.340 4.460 4.120 -0.001 0.000 0.284 133 V C 0.266 175.987 176.094 -0.622 0.000 1.018 133 V CA -0.293 61.779 62.300 -0.379 0.000 0.841 133 V CB 1.291 32.930 31.823 -0.307 0.000 0.991 133 V HN 0.894 nan 8.190 nan 0.000 0.437 134 T N 3.786 117.931 114.554 -0.681 0.000 2.653 134 T HA 0.603 4.953 4.350 -0.001 0.000 0.306 134 T C -1.495 172.913 174.700 -0.487 0.000 1.426 134 T CA -0.363 61.305 62.100 -0.721 0.000 1.008 134 T CB 0.982 69.528 68.868 -0.537 0.000 1.692 134 T HN 0.141 nan 8.240 nan 0.000 0.483 135 F N 2.172 122.081 119.950 -0.069 0.000 2.382 135 F HA 0.418 4.945 4.527 -0.000 0.000 0.331 135 F C 2.038 177.828 175.800 -0.017 0.000 1.121 135 F CA -0.625 57.376 58.000 0.002 0.000 1.183 135 F CB 0.436 39.508 39.000 0.121 0.000 1.207 135 F HN 0.743 nan 8.300 nan 0.000 0.555 136 E N 1.141 121.465 120.200 0.207 0.000 2.108 136 E HA -0.192 4.158 4.350 -0.001 0.000 0.203 136 E C -1.252 175.405 176.600 0.095 0.000 1.022 136 E CA 1.265 57.725 56.400 0.100 0.000 0.823 136 E CB -1.226 28.522 29.700 0.079 0.000 0.744 136 E HN 0.416 nan 8.360 nan 0.000 0.456 140 I N 5.417 126.115 120.570 0.213 0.000 3.006 140 I HA 0.809 4.979 4.170 -0.001 0.000 0.306 140 I C 0.100 176.182 176.117 -0.059 0.000 1.250 140 I CA -0.342 60.989 61.300 0.052 0.000 0.996 140 I CB 2.050 40.066 38.000 0.026 0.000 1.261 140 I HN 0.964 nan 8.210 nan 0.000 0.442 141 L N 3.583 124.719 121.223 -0.146 0.000 4.813 141 L HA -0.280 4.059 4.340 -0.001 0.000 0.434 141 L C 1.814 178.510 176.870 -0.291 0.000 1.106 141 L CA 1.796 56.447 54.840 -0.316 0.000 0.991 141 L CB -2.144 39.602 42.059 -0.522 0.000 2.005 141 L HN 0.845 nan 8.230 nan 0.000 0.817 142 K N 0.219 120.561 120.400 -0.098 0.000 2.034 142 K HA -0.285 4.034 4.320 -0.001 0.000 0.214 142 K C 1.786 178.367 176.600 -0.031 0.000 1.051 142 K CA 2.220 58.518 56.287 0.018 0.000 0.931 142 K CB 0.044 32.630 32.500 0.144 0.000 0.715 142 K HN 0.437 nan 8.250 nan 0.000 0.446 143 E N 0.520 120.697 120.200 -0.037 0.000 2.038 143 E HA -0.198 4.152 4.350 -0.001 0.000 0.195 143 E C 1.772 178.336 176.600 -0.059 0.000 1.000 143 E CA 1.954 58.339 56.400 -0.024 0.000 0.803 143 E CB -0.018 29.669 29.700 -0.022 0.000 0.750 143 E HN 0.331 nan 8.360 nan 0.000 0.448 144 E N 0.226 120.341 120.200 -0.143 0.000 2.070 144 E HA -0.186 4.164 4.350 -0.001 0.000 0.197 144 E C 2.014 178.570 176.600 -0.073 0.000 1.004 144 E CA 1.628 57.932 56.400 -0.161 0.000 0.805 144 E CB -0.395 29.044 29.700 -0.435 0.000 0.744 144 E HN 0.522 nan 8.360 nan 0.000 0.451 145 L N -1.635 119.461 121.223 -0.211 0.000 2.591 145 L HA 0.269 4.608 4.340 -0.001 0.000 0.228 145 L C 1.287 178.142 176.870 -0.024 0.000 1.133 145 L CA 0.691 55.492 54.840 -0.066 0.000 0.880 145 L CB 0.036 41.977 42.059 -0.196 0.000 1.033 145 L HN -0.019 nan 8.230 nan 0.000 0.450 146 E N 1.075 121.275 120.200 0.001 0.000 2.230 146 E HA -0.123 4.227 4.350 -0.001 0.000 0.192 146 E C 1.671 178.323 176.600 0.087 0.000 0.987 146 E CA 0.502 56.966 56.400 0.107 0.000 0.841 146 E CB 0.279 30.051 29.700 0.120 0.000 0.783 146 E HN 0.481 nan 8.360 nan 0.000 0.481 147 K N 0.276 120.716 120.400 0.067 0.000 2.361 147 K HA 0.092 4.411 4.320 -0.001 0.000 0.196 147 K C 1.644 178.293 176.600 0.082 0.000 1.039 147 K CA 0.621 56.949 56.287 0.068 0.000 1.001 147 K CB 0.288 32.822 32.500 0.056 0.000 0.795 147 K HN 0.023 nan 8.250 nan 0.000 0.495 148 A N 0.655 123.539 122.820 0.106 0.000 2.063 148 A HA 0.149 4.469 4.320 -0.001 0.000 0.211 148 A C 0.711 178.359 177.584 0.106 0.000 1.177 148 A CA 0.266 52.368 52.037 0.108 0.000 0.759 148 A CB 0.211 19.304 19.000 0.154 0.000 0.857 148 A HN 0.133 nan 8.150 nan 0.000 0.468 149 V N -3.387 116.600 119.914 0.122 0.000 3.103 149 V HA 0.572 4.692 4.120 -0.001 0.000 0.318 149 V C 1.337 177.506 176.094 0.126 0.000 1.114 149 V CA 0.196 62.579 62.300 0.138 0.000 1.020 149 V CB 0.789 32.717 31.823 0.176 0.000 1.085 149 V HN 0.458 nan 8.190 nan 0.000 0.446 150 T N -1.139 113.490 114.554 0.124 0.000 2.746 150 T HA -0.054 4.296 4.350 -0.001 0.000 0.267 150 T C 0.876 175.643 174.700 0.110 0.000 1.039 150 T CA 1.523 63.682 62.100 0.099 0.000 1.142 150 T CB -0.173 68.744 68.868 0.082 0.000 0.866 150 T HN 0.907 nan 8.240 nan 0.000 0.444 151 R N 0.205 120.793 120.500 0.147 0.000 2.548 151 R HA 0.402 4.742 4.340 -0.001 0.000 0.280 151 R C -2.165 174.262 176.300 0.211 0.000 1.061 151 R CA -0.699 55.493 56.100 0.154 0.000 0.915 151 R CB 1.312 31.691 30.300 0.130 0.000 1.210 151 R HN 0.474 nan 8.270 nan 0.000 0.442 152 H N 5.178 124.301 119.070 0.088 0.000 2.539 152 H HA 0.413 4.968 4.556 -0.001 0.000 0.332 152 H C -0.838 174.531 175.328 0.068 0.000 1.031 152 H CA -0.572 55.526 56.048 0.084 0.000 1.206 152 H CB 0.832 30.639 29.762 0.074 0.000 1.446 152 H HN 0.357 nan 8.280 nan 0.000 0.496 153 I N 6.481 126.803 120.570 -0.413 0.000 2.377 153 I HA 0.281 4.451 4.170 -0.001 0.000 0.293 153 I C -0.437 175.391 176.117 -0.482 0.000 0.987 153 I CA -0.907 60.181 61.300 -0.354 0.000 1.185 153 I CB 1.348 39.267 38.000 -0.135 0.000 1.341 153 I HN 0.371 nan 8.210 nan 0.000 0.455 154 V N 5.633 125.349 119.914 -0.331 0.000 2.487 154 V HA 0.416 4.535 4.120 -0.001 0.000 0.298 154 V C -0.162 175.843 176.094 -0.149 0.000 1.028 154 V CA -0.637 61.540 62.300 -0.206 0.000 0.860 154 V CB 2.274 34.028 31.823 -0.114 0.000 0.991 154 V HN 0.580 nan 8.190 nan 0.000 0.427 155 E N 5.884 125.984 120.200 -0.166 0.000 2.256 155 E HA 0.310 4.659 4.350 -0.001 0.000 0.243 155 E C -2.689 173.807 176.600 -0.173 0.000 0.925 155 E CA -1.893 54.418 56.400 -0.148 0.000 0.748 155 E CB 1.939 31.550 29.700 -0.149 0.000 1.206 155 E HN 0.435 nan 8.360 nan 0.000 0.428 156 P HA 0.123 nan 4.420 nan 0.000 0.280 156 P C -0.004 177.275 177.300 -0.035 0.000 1.300 156 P CA -0.316 62.732 63.100 -0.087 0.000 0.785 156 P CB 0.958 32.635 31.700 -0.040 0.000 0.874 157 V N 7.022 126.922 119.914 -0.022 0.000 2.465 157 V HA 0.245 4.365 4.120 -0.001 0.000 0.279 157 V C -1.692 174.551 176.094 0.248 0.000 1.045 157 V CA -2.156 60.187 62.300 0.072 0.000 0.938 157 V CB 1.089 32.916 31.823 0.008 0.000 0.986 157 V HN 0.515 nan 8.190 nan 0.000 0.467 158 P HA 0.062 nan 4.420 nan 0.000 0.267 158 P C -0.380 176.974 177.300 0.090 0.000 1.209 158 P CA -0.025 63.145 63.100 0.115 0.000 0.763 158 P CB 0.897 32.630 31.700 0.056 0.000 0.816 159 L N 4.803 126.009 121.223 -0.028 0.000 2.401 159 L HA 0.167 4.507 4.340 -0.001 0.000 0.283 159 L C 0.770 177.542 176.870 -0.163 0.000 1.151 159 L CA -0.369 54.288 54.840 -0.304 0.000 0.942 159 L CB -0.777 41.054 42.059 -0.380 0.000 1.283 159 L HN 0.425 nan 8.230 nan 0.000 0.442 160 N N 6.364 124.994 118.700 -0.117 0.000 2.406 160 N HA 0.107 4.847 4.740 -0.001 0.000 0.265 160 N C -1.634 173.842 175.510 -0.057 0.000 1.203 160 N CA -1.202 51.813 53.050 -0.059 0.000 0.945 160 N CB 0.930 39.400 38.487 -0.029 0.000 1.165 160 N HN 0.418 nan 8.380 nan 0.000 0.485 161 P HA 0.015 nan 4.420 nan 0.000 0.249 161 P C -0.507 176.784 177.300 -0.015 0.000 1.241 161 P CA 0.463 63.544 63.100 -0.031 0.000 0.781 161 P CB 0.205 31.884 31.700 -0.034 0.000 1.088 162 N N 0.030 118.722 118.700 -0.012 0.000 2.251 162 N HA 0.109 4.848 4.740 -0.001 0.000 0.217 162 N C 0.238 175.748 175.510 0.001 0.000 1.124 162 N CA 0.154 53.201 53.050 -0.005 0.000 0.843 162 N CB 0.713 39.196 38.487 -0.006 0.000 1.024 162 N HN 0.419 nan 8.380 nan 0.000 0.501 163 Q N 0.646 120.449 119.800 0.005 0.000 2.379 163 Q HA 0.149 4.488 4.340 -0.001 0.000 0.278 163 Q C -1.118 174.903 176.000 0.035 0.000 1.068 163 Q CA -0.994 54.817 55.803 0.013 0.000 0.816 163 Q CB 2.169 30.910 28.738 0.005 0.000 1.387 163 Q HN 0.185 nan 8.270 nan 0.000 0.413 164 D N 0.734 121.159 120.400 0.042 0.000 2.443 164 D HA -0.116 4.523 4.640 -0.001 0.000 0.234 164 D C 0.473 176.844 176.300 0.119 0.000 1.172 164 D CA -0.027 54.018 54.000 0.075 0.000 0.878 164 D CB 0.726 41.561 40.800 0.058 0.000 1.204 164 D HN 0.498 nan 8.370 nan 0.000 0.453 165 F N 0.828 120.772 119.950 -0.011 0.000 2.250 165 F HA -0.176 4.350 4.527 -0.002 0.000 0.301 165 F C 2.053 177.886 175.800 0.054 0.000 1.077 165 F CA 0.727 58.729 58.000 0.004 0.000 1.348 165 F CB -0.372 38.629 39.000 0.002 0.000 1.040 165 F HN 0.373 nan 8.300 nan 0.000 0.509 166 L N 0.606 121.839 121.223 0.016 0.000 2.012 166 L HA -0.105 4.235 4.340 -0.001 0.000 0.210 166 L C 2.460 179.287 176.870 -0.071 0.000 1.073 166 L CA 2.178 56.990 54.840 -0.047 0.000 0.748 166 L CB -1.357 40.709 42.059 0.012 0.000 0.891 166 L HN 0.091 nan 8.230 nan 0.000 0.431 167 A N -0.913 121.886 122.820 -0.036 0.000 2.019 167 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 167 A C 1.282 178.848 177.584 -0.030 0.000 1.164 167 A CA 1.239 53.262 52.037 -0.023 0.000 0.644 167 A CB -1.026 17.970 19.000 -0.005 0.000 0.805 167 A HN 0.647 nan 8.150 nan 0.000 0.449 171 N N 0.769 119.476 118.700 0.012 0.000 2.216 171 N HA -0.068 4.672 4.740 -0.001 0.000 0.183 171 N C 1.549 177.029 175.510 -0.050 0.000 1.017 171 N CA 1.711 54.767 53.050 0.009 0.000 0.861 171 N CB 0.042 38.572 38.487 0.071 0.000 0.986 171 N HN 0.054 nan 8.380 nan 0.000 0.428 172 V N 0.975 120.824 119.914 -0.109 0.000 2.427 172 V HA -0.120 3.999 4.120 -0.001 0.000 0.248 172 V C 2.229 178.207 176.094 -0.193 0.000 1.051 172 V CA 1.320 63.457 62.300 -0.272 0.000 1.048 172 V CB -0.587 30.902 31.823 -0.557 0.000 0.666 172 V HN 0.233 nan 8.190 nan 0.000 0.456 173 S N -0.618 115.018 115.700 -0.106 0.000 2.382 173 S HA -0.217 4.252 4.470 -0.001 0.000 0.228 173 S C 2.042 176.603 174.600 -0.066 0.000 1.027 173 S CA 1.209 59.368 58.200 -0.069 0.000 0.991 173 S CB -0.277 62.907 63.200 -0.027 0.000 0.823 173 S HN 0.555 nan 8.310 nan 0.000 0.469 174 Q N 0.928 120.694 119.800 -0.058 0.000 2.016 174 Q HA -0.017 4.322 4.340 -0.001 0.000 0.200 174 Q C 2.367 178.330 176.000 -0.061 0.000 0.978 174 Q CA 1.222 56.997 55.803 -0.047 0.000 0.833 174 Q CB -0.500 28.219 28.738 -0.032 0.000 0.895 174 Q HN 0.337 nan 8.270 nan 0.000 0.427 175 R N 0.928 121.380 120.500 -0.081 0.000 2.127 175 R HA -0.129 4.210 4.340 -0.001 0.000 0.238 175 R C 2.072 178.307 176.300 -0.108 0.000 1.134 175 R CA 0.821 56.865 56.100 -0.093 0.000 0.975 175 R CB -0.640 29.589 30.300 -0.118 0.000 0.865 175 R HN 0.217 nan 8.270 nan 0.000 0.447 176 L N 0.510 121.659 121.223 -0.123 0.000 2.072 176 L HA -0.056 4.284 4.340 -0.001 0.000 0.205 176 L C 1.601 178.412 176.870 -0.099 0.000 1.079 176 L CA 1.858 56.623 54.840 -0.124 0.000 0.752 176 L CB -0.278 41.702 42.059 -0.132 0.000 0.906 176 L HN 0.131 nan 8.230 nan 0.000 0.436 177 K N -0.560 119.794 120.400 -0.076 0.000 2.025 177 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 177 K C 1.911 178.473 176.600 -0.062 0.000 1.049 177 K CA 1.656 57.907 56.287 -0.060 0.000 0.933 177 K CB -0.306 32.172 32.500 -0.036 0.000 0.714 177 K HN 0.403 nan 8.250 nan 0.000 0.438 178 E N 1.119 121.286 120.200 -0.055 0.000 2.038 178 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 178 E C 2.112 178.676 176.600 -0.061 0.000 1.000 178 E CA 0.958 57.330 56.400 -0.047 0.000 0.803 178 E CB 0.023 29.698 29.700 -0.040 0.000 0.750 178 E HN 0.056 nan 8.360 nan 0.000 0.448 179 K N 0.880 121.233 120.400 -0.077 0.000 2.097 179 K HA -0.085 4.235 4.320 -0.001 0.000 0.205 179 K C 2.108 178.641 176.600 -0.113 0.000 1.050 179 K CA 0.634 56.870 56.287 -0.085 0.000 0.938 179 K CB -0.347 32.096 32.500 -0.095 0.000 0.718 179 K HN 0.025 nan 8.250 nan 0.000 0.442 180 V N 0.842 120.671 119.914 -0.142 0.000 2.270 180 V HA -0.213 3.906 4.120 -0.001 0.000 0.245 180 V C 2.533 178.489 176.094 -0.231 0.000 1.043 180 V CA 1.906 64.081 62.300 -0.208 0.000 1.014 180 V CB -0.461 31.242 31.823 -0.201 0.000 0.645 180 V HN 0.263 nan 8.190 nan 0.000 0.447 181 R N 1.053 121.452 120.500 -0.168 0.000 2.103 181 R HA -0.247 4.093 4.340 -0.001 0.000 0.242 181 R C 2.254 178.473 176.300 -0.134 0.000 1.142 181 R CA 2.430 58.439 56.100 -0.152 0.000 0.960 181 R CB -0.675 29.608 30.300 -0.028 0.000 0.858 181 R HN 0.692 nan 8.270 nan 0.000 0.439 182 E N -0.256 119.896 120.200 -0.079 0.000 2.150 182 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 182 E C 1.786 178.376 176.600 -0.016 0.000 0.985 182 E CA 1.228 57.608 56.400 -0.033 0.000 0.814 182 E CB -0.076 29.611 29.700 -0.022 0.000 0.752 182 E HN 0.491 nan 8.360 nan 0.000 0.466 183 L N 0.163 121.360 121.223 -0.043 0.000 2.270 183 L HA -0.074 4.266 4.340 -0.001 0.000 0.210 183 L C 2.003 178.988 176.870 0.191 0.000 1.104 183 L CA 0.065 54.954 54.840 0.081 0.000 0.804 183 L CB 0.041 42.096 42.059 -0.007 0.000 0.937 183 L HN 0.206 nan 8.230 nan 0.000 0.450 184 L N -0.799 120.351 121.223 -0.122 0.000 2.249 184 L HA -0.043 4.296 4.340 -0.001 0.000 0.207 184 L C 2.302 179.074 176.870 -0.163 0.000 1.090 184 L CA 1.332 56.036 54.840 -0.227 0.000 0.802 184 L CB -0.450 41.090 42.059 -0.867 0.000 0.947 184 L HN 0.162 nan 8.230 nan 0.000 0.453 185 E N -1.530 118.598 120.200 -0.119 0.000 2.285 185 E HA -0.090 4.260 4.350 -0.001 0.000 0.194 185 E C 1.912 178.584 176.600 0.120 0.000 0.997 185 E CA 0.532 57.033 56.400 0.168 0.000 0.845 185 E CB 0.326 30.134 29.700 0.179 0.000 0.782 185 E HN 0.371 nan 8.360 nan 0.000 0.491 186 S N 0.149 115.902 115.700 0.088 0.000 2.407 186 S HA -0.031 4.439 4.470 -0.001 0.000 0.160 186 S C 0.518 175.157 174.600 0.064 0.000 1.066 186 S CA -0.092 58.154 58.200 0.076 0.000 1.501 186 S CB -0.284 62.965 63.200 0.081 0.000 0.675 186 S HN 0.288 nan 8.310 nan 0.000 0.421 187 E N 1.038 121.268 120.200 0.051 0.000 2.421 187 E HA 0.212 4.562 4.350 -0.001 0.000 0.253 187 E C -1.005 175.516 176.600 -0.133 0.000 1.277 187 E CA -0.365 55.972 56.400 -0.105 0.000 0.968 187 E CB 0.045 29.571 29.700 -0.289 0.000 1.040 187 E HN 0.417 nan 8.360 nan 0.000 0.512 188 D N -0.132 120.077 120.400 -0.318 0.000 2.248 188 D HA 0.327 4.967 4.640 -0.001 0.000 0.246 188 D C -0.994 175.021 176.300 -0.475 0.000 1.027 188 D CA -0.285 53.596 54.000 -0.198 0.000 0.853 188 D CB 0.793 41.543 40.800 -0.084 0.000 1.243 188 D HN 0.357 nan 8.370 nan 0.000 0.462 189 W N 0.151 121.442 121.300 -0.015 0.000 2.799 189 W HA 0.323 4.983 4.660 -0.000 0.000 0.349 189 W C 0.926 177.437 176.519 -0.013 0.000 1.100 189 W CA -0.656 56.677 57.345 -0.021 0.000 1.174 189 W CB 1.122 30.559 29.460 -0.039 0.000 1.427 189 W HN 0.187 nan 8.180 nan 0.000 0.547 190 D N 0.391 120.918 120.400 0.212 0.000 2.338 190 D HA 0.145 4.784 4.640 -0.001 0.000 0.208 190 D C -0.390 175.974 176.300 0.107 0.000 0.997 190 D CA 0.719 54.797 54.000 0.129 0.000 0.880 190 D CB 1.069 41.929 40.800 0.099 0.000 0.980 190 D HN 0.137 nan 8.370 nan 0.000 0.509 191 L N 0.017 121.293 121.223 0.089 0.000 2.653 191 L HA 0.425 4.765 4.340 -0.001 0.000 0.257 191 L C -2.083 174.763 176.870 -0.039 0.000 0.969 191 L CA -0.840 53.976 54.840 -0.040 0.000 0.869 191 L CB 2.402 44.286 42.059 -0.291 0.000 1.439 191 L HN -0.274 nan 8.230 nan 0.000 0.414 192 V N 4.159 124.043 119.914 -0.050 0.000 2.638 192 V HA 0.723 4.843 4.120 -0.001 0.000 0.306 192 V C -1.342 174.800 176.094 0.081 0.000 1.052 192 V CA -0.272 61.998 62.300 -0.049 0.000 0.885 192 V CB 1.570 33.321 31.823 -0.121 0.000 0.999 192 V HN 0.812 nan 8.190 nan 0.000 0.424 196 G N 5.969 114.786 108.800 0.028 0.000 2.342 196 G HA2 0.638 4.598 3.960 -0.001 0.000 0.297 196 G HA3 0.638 4.598 3.960 -0.001 0.000 0.297 196 G C -3.467 171.515 174.900 0.136 0.000 1.313 196 G CA -0.190 44.968 45.100 0.098 0.000 0.830 196 G HN 0.729 nan 8.290 nan 0.000 0.506 197 P HA 0.065 nan 4.420 nan 0.000 0.266 197 P C 1.150 178.503 177.300 0.088 0.000 1.193 197 P CA -0.018 63.153 63.100 0.119 0.000 0.770 197 P CB 1.426 33.181 31.700 0.091 0.000 0.836 198 V N 2.818 122.767 119.914 0.060 0.000 2.867 198 V HA -0.115 4.005 4.120 -0.001 0.000 0.260 198 V C 2.121 178.196 176.094 -0.032 0.000 1.099 198 V CA 2.546 64.819 62.300 -0.044 0.000 1.122 198 V CB -1.234 30.519 31.823 -0.117 0.000 0.708 198 V HN 0.792 nan 8.190 nan 0.000 0.490 199 G N -1.257 107.545 108.800 0.003 0.000 2.494 199 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.216 199 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.216 199 G C 1.220 176.128 174.900 0.014 0.000 1.140 199 G CA 0.717 45.820 45.100 0.005 0.000 0.801 199 G HN 0.557 nan 8.290 nan 0.000 0.536 200 D N 0.134 120.551 120.400 0.028 0.000 2.301 200 D HA -0.007 4.632 4.640 -0.001 0.000 0.206 200 D C 2.501 178.808 176.300 0.012 0.000 0.979 200 D CA 0.323 54.336 54.000 0.022 0.000 0.874 200 D CB 0.096 40.919 40.800 0.038 0.000 0.968 200 D HN 0.333 nan 8.370 nan 0.000 0.510 201 Q N 0.729 120.533 119.800 0.006 0.000 2.167 201 Q HA -0.083 4.256 4.340 -0.001 0.000 0.202 201 Q C 1.928 177.947 176.000 0.030 0.000 0.970 201 Q CA 0.871 56.672 55.803 -0.002 0.000 0.855 201 Q CB 0.171 28.883 28.738 -0.043 0.000 0.911 201 Q HN 0.246 nan 8.270 nan 0.000 0.438 202 K N 0.707 121.114 120.400 0.011 0.000 2.007 202 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 202 K C 2.126 178.794 176.600 0.114 0.000 1.047 202 K CA 1.070 57.382 56.287 0.041 0.000 0.937 202 K CB -0.046 32.452 32.500 -0.003 0.000 0.718 202 K HN 0.203 nan 8.250 nan 0.000 0.438 203 Q N 0.488 120.324 119.800 0.061 0.000 2.181 203 Q HA -0.134 4.206 4.340 -0.001 0.000 0.205 203 Q C 2.100 178.127 176.000 0.045 0.000 0.980 203 Q CA 1.212 57.045 55.803 0.049 0.000 0.862 203 Q CB -0.013 28.736 28.738 0.018 0.000 0.905 203 Q HN 0.110 nan 8.270 nan 0.000 0.429 204 V N 0.218 120.156 119.914 0.041 0.000 2.719 204 V HA -0.181 3.938 4.120 -0.001 0.000 0.252 204 V C 1.737 177.855 176.094 0.039 0.000 1.065 204 V CA 1.216 63.520 62.300 0.008 0.000 1.086 204 V CB -0.470 31.340 31.823 -0.021 0.000 0.700 204 V HN 0.326 nan 8.190 nan 0.000 0.467 205 F N 1.417 121.343 119.950 -0.039 0.000 2.234 205 F HA -0.103 4.424 4.527 -0.001 0.000 0.299 205 F C 2.333 178.131 175.800 -0.003 0.000 1.087 205 F CA 1.406 59.391 58.000 -0.024 0.000 1.340 205 F CB 0.024 39.009 39.000 -0.025 0.000 1.031 205 F HN 0.137 nan 8.300 nan 0.000 0.500 206 E N 0.393 120.610 120.200 0.028 0.000 2.110 206 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 206 E C 2.547 179.094 176.600 -0.088 0.000 0.988 206 E CA 1.369 57.744 56.400 -0.041 0.000 0.804 206 E CB -0.983 28.752 29.700 0.058 0.000 0.745 206 E HN 0.382 nan 8.360 nan 0.000 0.458 207 V N 1.062 120.947 119.914 -0.048 0.000 2.548 207 V HA -0.159 3.961 4.120 -0.001 0.000 0.249 207 V C 2.460 178.561 176.094 0.012 0.000 1.055 207 V CA 1.047 63.349 62.300 0.004 0.000 1.065 207 V CB -0.309 31.491 31.823 -0.037 0.000 0.681 207 V HN 0.054 nan 8.190 nan 0.000 0.462 208 V N 1.176 121.018 119.914 -0.121 0.000 2.407 208 V HA -0.198 3.922 4.120 -0.001 0.000 0.245 208 V C 2.414 178.420 176.094 -0.147 0.000 1.041 208 V CA 2.032 64.254 62.300 -0.131 0.000 1.040 208 V CB -0.774 30.944 31.823 -0.175 0.000 0.671 208 V HN 0.751 nan 8.190 nan 0.000 0.455 209 K N 1.060 121.230 120.400 -0.383 0.000 2.280 209 K HA -0.208 4.111 4.320 -0.001 0.000 0.202 209 K C 1.776 178.291 176.600 -0.143 0.000 1.047 209 K CA 1.873 57.948 56.287 -0.353 0.000 0.942 209 K CB -0.249 31.899 32.500 -0.586 0.000 0.739 209 K HN 0.426 nan 8.250 nan 0.000 0.457 210 E N 0.388 120.550 120.200 -0.064 0.000 2.106 210 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 210 E C 0.665 177.186 176.600 -0.133 0.000 0.984 210 E CA 1.136 57.504 56.400 -0.053 0.000 0.806 210 E CB -0.005 29.724 29.700 0.048 0.000 0.750 210 E HN 0.560 nan 8.360 nan 0.000 0.458 211 Y N -1.320 118.938 120.300 -0.069 0.000 2.458 211 Y HA 0.352 4.901 4.550 -0.001 0.000 0.256 211 Y C 1.347 177.235 175.900 -0.019 0.000 1.159 211 Y CA 0.242 58.325 58.100 -0.029 0.000 1.261 211 Y CB 0.988 39.445 38.460 -0.005 0.000 1.119 211 Y HN 0.141 nan 8.280 nan 0.000 0.524 212 G N 0.520 109.365 108.800 0.074 0.000 2.147 212 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.244 212 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.244 212 G C -0.307 174.631 174.900 0.064 0.000 1.005 212 G CA 0.238 45.365 45.100 0.045 0.000 0.713 212 G HN 0.122 nan 8.290 nan 0.000 0.515 213 V N 2.621 122.577 119.914 0.071 0.000 2.407 213 V HA 0.498 4.617 4.120 -0.001 0.000 0.278 213 V C -0.483 175.630 176.094 0.033 0.000 1.037 213 V CA -1.192 61.148 62.300 0.067 0.000 0.900 213 V CB 1.488 33.355 31.823 0.073 0.000 0.983 213 V HN 0.304 nan 8.190 nan 0.000 0.459 217 E N 1.626 121.891 120.200 0.107 0.000 2.950 217 E HA 0.685 5.034 4.350 -0.001 0.000 0.234 217 E C -0.732 175.931 176.600 0.105 0.000 0.936 217 E CA -0.386 56.037 56.400 0.037 0.000 1.114 217 E CB 1.560 31.233 29.700 -0.046 0.000 1.555 217 E HN 0.609 nan 8.360 nan 0.000 0.488 218 H N 0.000 119.059 119.070 -0.018 0.000 2.539 218 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 218 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 218 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 218 H HN 0.000 nan 8.280 nan 0.000 0.496