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_B 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 0.000 174.904 174.900 0.007 0.000 0.946 88 G CA 0.000 45.103 45.100 0.005 0.000 0.502 89 P HA 0.611 nan 4.420 nan 0.000 0.281 89 P C -0.685 176.621 177.300 0.010 0.000 1.252 89 P CA -0.190 62.917 63.100 0.012 0.000 0.778 89 P CB 1.431 33.140 31.700 0.014 0.000 0.895 90 L N 0.856 122.087 121.223 0.012 0.000 2.257 90 L HA 0.611 4.951 4.340 0.000 0.000 0.257 90 L C 1.078 177.955 176.870 0.012 0.000 1.033 90 L CA -1.328 53.516 54.840 0.006 0.000 0.835 90 L CB 1.566 43.626 42.059 0.002 0.000 1.398 90 L HN 0.492 nan 8.230 nan 0.000 0.429 91 G N -0.374 108.426 108.800 -0.000 0.000 2.664 91 G HA2 0.195 4.156 3.960 0.000 0.000 0.242 91 G HA3 0.195 4.156 3.960 0.000 0.000 0.242 91 G C -0.191 174.721 174.900 0.021 0.000 1.225 91 G CA -0.257 44.845 45.100 0.003 0.000 0.849 91 G HN 0.501 nan 8.290 nan 0.000 0.581 92 T N 3.416 118.004 114.554 0.057 0.000 2.792 92 T HA 0.185 4.535 4.350 0.000 0.000 0.286 92 T C -1.646 173.074 174.700 0.034 0.000 0.970 92 T CA -0.161 61.998 62.100 0.099 0.000 1.187 92 T CB 0.495 69.502 68.868 0.231 0.000 0.915 92 T HN 0.418 nan 8.240 nan 0.000 0.529 93 P HA 0.269 nan 4.420 nan 0.000 0.266 93 P C -0.663 176.642 177.300 0.010 0.000 1.215 93 P CA -0.167 62.938 63.100 0.008 0.000 0.763 93 P CB 0.816 32.531 31.700 0.025 0.000 0.806 94 V N 5.450 125.340 119.914 -0.041 0.000 2.962 94 V HA 0.526 4.646 4.120 0.000 0.000 0.313 94 V C -1.898 174.241 176.094 0.075 0.000 1.099 94 V CA -1.766 60.521 62.300 -0.021 0.000 0.971 94 V CB 1.860 33.520 31.823 -0.271 0.000 1.028 94 V HN 0.629 nan 8.190 nan 0.000 0.430 98 K N 1.281 121.479 120.400 -0.337 0.000 2.250 98 K HA 0.290 4.611 4.320 0.000 0.000 0.280 98 K C -0.283 176.120 176.600 -0.328 0.000 1.098 98 K CA -0.086 56.076 56.287 -0.208 0.000 0.916 98 K CB 0.256 32.685 32.500 -0.118 0.000 1.209 98 K HN 0.309 nan 8.250 nan 0.000 0.461 99 F N 0.803 120.646 119.950 -0.179 0.000 2.698 99 F HA 0.106 4.633 4.527 0.000 0.000 0.295 99 F C 1.646 177.379 175.800 -0.113 0.000 1.124 99 F CA 0.451 58.354 58.000 -0.161 0.000 1.426 99 F CB 0.483 39.330 39.000 -0.255 0.000 1.120 99 F HN 0.849 nan 8.300 nan 0.000 0.583 100 G N 0.259 109.095 108.800 0.059 0.000 2.952 100 G HA2 -0.226 3.735 3.960 0.000 0.000 0.226 100 G HA3 -0.226 3.735 3.960 0.000 0.000 0.226 100 G C -0.334 174.581 174.900 0.025 0.000 1.462 100 G CA -0.473 44.640 45.100 0.023 0.000 1.157 100 G HN 0.138 nan 8.290 nan 0.000 0.544 101 K N 1.167 121.582 120.400 0.025 0.000 2.253 101 K HA 0.673 4.993 4.320 0.000 0.000 0.277 101 K C -0.429 176.288 176.600 0.194 0.000 1.053 101 K CA -0.472 55.839 56.287 0.040 0.000 0.892 101 K CB 0.242 32.666 32.500 -0.127 0.000 1.102 101 K HN 0.393 nan 8.250 nan 0.000 0.469 102 I N 4.852 125.554 120.570 0.221 0.000 2.474 102 I HA 0.243 4.414 4.170 0.000 0.000 0.294 102 I C -0.853 175.459 176.117 0.324 0.000 1.005 102 I CA -1.291 60.118 61.300 0.182 0.000 1.113 102 I CB 1.705 39.631 38.000 -0.123 0.000 1.289 102 I HN 0.442 nan 8.210 nan 0.000 0.436 103 L N 6.701 127.984 121.223 0.100 0.000 2.283 103 L HA 0.645 4.985 4.340 0.000 0.000 0.281 103 L C -0.073 176.793 176.870 -0.006 0.000 1.033 103 L CA -0.279 54.439 54.840 -0.204 0.000 0.848 103 L CB 0.700 42.213 42.059 -0.910 0.000 1.226 103 L HN 0.663 nan 8.230 nan 0.000 0.429 104 A N 6.869 129.781 122.820 0.154 0.000 2.260 104 A HA 0.663 4.984 4.320 0.000 0.000 0.312 104 A C -0.290 177.385 177.584 0.151 0.000 1.321 104 A CA -0.389 51.826 52.037 0.296 0.000 0.928 104 A CB -0.189 19.067 19.000 0.427 0.000 1.158 104 A HN 0.710 nan 8.150 nan 0.000 0.542 105 I N 2.132 122.739 120.570 0.062 0.000 2.392 105 I HA 0.578 4.748 4.170 0.000 0.000 0.295 105 I C 0.739 176.842 176.117 -0.024 0.000 0.985 105 I CA -0.412 60.881 61.300 -0.011 0.000 1.221 105 I CB 2.219 40.169 38.000 -0.083 0.000 1.366 105 I HN 0.658 nan 8.210 nan 0.000 0.467 106 G N 4.264 113.072 108.800 0.013 0.000 2.737 106 G HA2 0.666 4.627 3.960 0.000 0.000 0.290 106 G HA3 0.666 4.627 3.960 0.000 0.000 0.290 106 G C -1.011 173.935 174.900 0.077 0.000 1.482 106 G CA -0.411 44.691 45.100 0.003 0.000 1.017 106 G HN 0.761 nan 8.290 nan 0.000 0.529 107 A N 2.539 125.374 122.820 0.026 0.000 2.301 107 A HA 0.846 5.166 4.320 0.000 0.000 0.312 107 A C 0.347 177.998 177.584 0.111 0.000 1.182 107 A CA -0.366 51.651 52.037 -0.033 0.000 0.826 107 A CB 0.222 19.191 19.000 -0.052 0.000 1.134 107 A HN 1.216 nan 8.150 nan 0.000 0.501 108 Y N -0.004 120.344 120.300 0.080 0.000 2.875 108 Y HA -0.421 4.129 4.550 0.000 0.000 0.467 108 Y C 2.453 178.480 175.900 0.212 0.000 1.183 108 Y CA 2.219 60.386 58.100 0.111 0.000 2.568 108 Y CB -1.297 37.198 38.460 0.058 0.000 1.216 108 Y HN 0.943 nan 8.280 nan 0.000 0.629 109 T N -0.963 113.775 114.554 0.307 0.000 3.160 109 T HA 0.140 4.490 4.350 0.000 0.000 0.257 109 T C 1.675 176.404 174.700 0.047 0.000 1.147 109 T CA 0.811 62.998 62.100 0.144 0.000 1.064 109 T CB -0.733 68.193 68.868 0.096 0.000 0.949 109 T HN 0.855 nan 8.240 nan 0.000 0.526 110 G N 1.440 110.275 108.800 0.058 0.000 2.470 110 G HA2 -0.103 3.857 3.960 0.000 0.000 0.220 110 G HA3 -0.103 3.857 3.960 0.000 0.000 0.220 110 G C 1.251 176.109 174.900 -0.071 0.000 1.121 110 G CA 0.588 45.664 45.100 -0.041 0.000 0.766 110 G HN 0.544 nan 8.290 nan 0.000 0.553 111 I N 0.781 121.275 120.570 -0.128 0.000 2.493 111 I HA -0.086 4.084 4.170 0.000 0.000 0.254 111 I C 2.635 178.673 176.117 -0.133 0.000 1.160 111 I CA 0.603 61.761 61.300 -0.237 0.000 1.445 111 I CB 0.049 37.586 38.000 -0.772 0.000 1.086 111 I HN 0.046 nan 8.210 nan 0.000 0.433 112 V N 0.221 120.077 119.914 -0.096 0.000 2.343 112 V HA -0.306 3.814 4.120 0.000 0.000 0.247 112 V C 2.442 178.556 176.094 0.032 0.000 1.051 112 V CA 2.252 64.534 62.300 -0.029 0.000 1.036 112 V CB -0.836 30.975 31.823 -0.021 0.000 0.654 112 V HN 0.529 nan 8.190 nan 0.000 0.451 113 E N -0.071 120.130 120.200 0.001 0.000 2.112 113 E HA -0.153 4.197 4.350 0.000 0.000 0.190 113 E C 2.204 178.825 176.600 0.036 0.000 0.979 113 E CA 1.223 57.628 56.400 0.008 0.000 0.814 113 E CB 0.084 29.770 29.700 -0.023 0.000 0.762 113 E HN 0.428 nan 8.360 nan 0.000 0.460 114 V N 0.623 120.577 119.914 0.067 0.000 2.759 114 V HA -0.192 3.928 4.120 0.000 0.000 0.256 114 V C 1.916 178.057 176.094 0.079 0.000 1.080 114 V CA 1.632 64.011 62.300 0.133 0.000 1.101 114 V CB -0.688 31.248 31.823 0.188 0.000 0.698 114 V HN 0.449 nan 8.190 nan 0.000 0.477 115 Y N 3.395 123.656 120.300 -0.065 0.000 1.993 115 Y HA -0.090 4.460 4.550 0.001 0.000 0.267 115 Y C -0.004 175.842 175.900 -0.091 0.000 1.155 115 Y CA 2.517 60.567 58.100 -0.084 0.000 1.105 115 Y CB -2.059 36.340 38.460 -0.101 0.000 0.960 115 Y HN 0.350 nan 8.280 nan 0.000 0.486 116 P HA -0.187 nan 4.420 nan 0.000 0.219 116 P C 1.835 178.900 177.300 -0.392 0.000 1.146 116 P CA 2.097 64.903 63.100 -0.490 0.000 0.808 116 P CB -0.228 31.299 31.700 -0.288 0.000 0.779 117 I N 0.065 120.420 120.570 -0.359 0.000 2.233 117 I HA -0.160 4.010 4.170 0.000 0.000 0.243 117 I C 2.622 178.387 176.117 -0.587 0.000 1.093 117 I CA 1.356 62.306 61.300 -0.583 0.000 1.380 117 I CB -0.833 36.762 38.000 -0.675 0.000 1.067 117 I HN -0.091 nan 8.210 nan 0.000 0.413 118 A N 0.641 123.307 122.820 -0.256 0.000 1.969 118 A HA -0.238 4.083 4.320 0.000 0.000 0.218 118 A C 2.363 179.960 177.584 0.021 0.000 1.169 118 A CA 1.666 53.721 52.037 0.030 0.000 0.635 118 A CB -0.475 18.615 19.000 0.150 0.000 0.810 118 A HN 0.331 nan 8.150 nan 0.000 0.445 119 K N -0.260 120.058 120.400 -0.135 0.000 2.026 119 K HA -0.079 4.241 4.320 0.000 0.000 0.208 119 K C 2.105 178.657 176.600 -0.081 0.000 1.048 119 K CA 1.226 57.430 56.287 -0.139 0.000 0.929 119 K CB -0.304 31.975 32.500 -0.368 0.000 0.713 119 K HN 0.364 nan 8.250 nan 0.000 0.439 120 A N 0.269 123.001 122.820 -0.146 0.000 1.969 120 A HA -0.130 4.190 4.320 0.000 0.000 0.218 120 A C 1.719 179.348 177.584 0.074 0.000 1.169 120 A CA 0.895 52.877 52.037 -0.091 0.000 0.635 120 A CB -0.693 18.192 19.000 -0.193 0.000 0.810 120 A HN 0.496 nan 8.150 nan 0.000 0.445 121 W N -0.096 121.188 121.300 -0.028 0.000 2.418 121 W HA -0.057 4.603 4.660 0.000 0.000 0.292 121 W C 2.370 178.909 176.519 0.033 0.000 1.213 121 W CA 1.280 58.635 57.345 0.017 0.000 1.283 121 W CB -0.865 28.605 29.460 0.017 0.000 1.119 121 W HN 0.534 nan 8.180 nan 0.000 0.542 122 Q N 0.919 120.871 119.800 0.254 0.000 2.046 122 Q HA -0.225 4.115 4.340 0.000 0.000 0.200 122 Q C 2.033 178.100 176.000 0.111 0.000 0.975 122 Q CA 2.178 58.076 55.803 0.159 0.000 0.836 122 Q CB -0.471 28.342 28.738 0.125 0.000 0.896 122 Q HN 0.052 nan 8.270 nan 0.000 0.428 123 E N -0.453 119.800 120.200 0.088 0.000 2.160 123 E HA -0.137 4.213 4.350 0.000 0.000 0.195 123 E C 1.267 177.906 176.600 0.064 0.000 0.991 123 E CA 0.877 57.311 56.400 0.058 0.000 0.810 123 E CB -0.242 29.476 29.700 0.030 0.000 0.742 123 E HN 0.426 nan 8.360 nan 0.000 0.466 124 I N -0.809 119.821 120.570 0.100 0.000 3.291 124 I HA 0.117 4.288 4.170 0.000 0.000 0.279 124 I C 1.398 177.557 176.117 0.070 0.000 1.294 124 I CA 1.121 62.478 61.300 0.095 0.000 1.428 124 I CB 0.190 38.285 38.000 0.158 0.000 1.070 124 I HN 0.301 nan 8.210 nan 0.000 0.478 125 G N 0.121 108.963 108.800 0.071 0.000 2.148 125 G HA2 -0.197 3.763 3.960 0.000 0.000 0.157 125 G HA3 -0.197 3.763 3.960 0.000 0.000 0.157 125 G C 0.057 174.983 174.900 0.043 0.000 1.012 125 G CA -0.535 44.592 45.100 0.044 0.000 0.677 125 G HN 0.258 nan 8.290 nan 0.000 0.506 126 N N 0.676 119.421 118.700 0.075 0.000 2.443 126 N HA 0.421 5.161 4.740 0.000 0.000 0.295 126 N C -1.092 174.465 175.510 0.079 0.000 1.076 126 N CA -0.379 52.709 53.050 0.064 0.000 0.919 126 N CB 1.755 40.274 38.487 0.054 0.000 1.176 126 N HN 0.249 nan 8.380 nan 0.000 0.487 127 D N 1.473 121.908 120.400 0.059 0.000 2.522 127 D HA 0.104 4.745 4.640 0.000 0.000 0.218 127 D C -0.763 175.612 176.300 0.125 0.000 1.149 127 D CA -0.285 53.754 54.000 0.065 0.000 0.981 127 D CB 0.217 41.022 40.800 0.009 0.000 1.041 127 D HN 0.047 nan 8.370 nan 0.000 0.518 128 V N 3.587 123.603 119.914 0.169 0.000 2.465 128 V HA 0.594 4.714 4.120 0.000 0.000 0.279 128 V C -0.116 176.132 176.094 0.256 0.000 1.045 128 V CA -0.114 62.329 62.300 0.238 0.000 0.938 128 V CB 1.472 33.463 31.823 0.281 0.000 0.986 128 V HN 0.640 nan 8.190 nan 0.000 0.467 129 T N 2.536 117.287 114.554 0.327 0.000 2.809 129 T HA 0.606 4.956 4.350 0.000 0.000 0.284 129 T C -0.243 174.601 174.700 0.240 0.000 0.992 129 T CA -0.088 62.193 62.100 0.302 0.000 0.957 129 T CB 1.148 70.266 68.868 0.417 0.000 0.942 129 T HN 0.982 nan 8.240 nan 0.000 0.439 130 T N 1.993 116.699 114.554 0.253 0.000 2.907 130 T HA 0.678 5.029 4.350 0.000 0.000 0.284 130 T C -0.417 174.399 174.700 0.195 0.000 1.004 130 T CA -0.967 61.286 62.100 0.255 0.000 1.063 130 T CB 1.329 70.400 68.868 0.338 0.000 0.992 130 T HN 0.734 nan 8.240 nan 0.000 0.483 131 L N 2.056 123.349 121.223 0.115 0.000 2.381 131 L HA 0.474 4.814 4.340 0.000 0.000 0.274 131 L C -0.955 175.979 176.870 0.107 0.000 0.988 131 L CA -0.639 54.216 54.840 0.026 0.000 0.824 131 L CB 1.648 43.672 42.059 -0.059 0.000 1.263 131 L HN 0.985 nan 8.230 nan 0.000 0.410 132 H N 4.940 123.988 119.070 -0.037 0.000 2.638 132 H HA 0.629 5.185 4.556 0.000 0.000 0.317 132 H C -1.574 173.684 175.328 -0.117 0.000 1.006 132 H CA -0.888 55.148 56.048 -0.019 0.000 1.222 132 H CB 1.476 31.301 29.762 0.105 0.000 1.419 132 H HN 0.522 nan 8.280 nan 0.000 0.489 133 V N 5.614 125.421 119.914 -0.178 0.000 2.357 133 V HA 0.329 4.450 4.120 0.000 0.000 0.284 133 V C 0.279 176.001 176.094 -0.621 0.000 1.018 133 V CA -0.277 61.795 62.300 -0.379 0.000 0.841 133 V CB 1.247 32.883 31.823 -0.311 0.000 0.991 133 V HN 0.887 nan 8.190 nan 0.000 0.437 134 T N 3.830 117.975 114.554 -0.682 0.000 2.648 134 T HA 0.612 4.962 4.350 0.000 0.000 0.304 134 T C -1.446 172.956 174.700 -0.497 0.000 1.312 134 T CA -0.364 61.306 62.100 -0.717 0.000 1.023 134 T CB 1.007 69.549 68.868 -0.542 0.000 1.612 134 T HN 0.140 nan 8.240 nan 0.000 0.487 135 F N 2.153 122.060 119.950 -0.071 0.000 2.382 135 F HA 0.413 4.940 4.527 0.000 0.000 0.331 135 F C 2.039 177.826 175.800 -0.021 0.000 1.121 135 F CA -0.603 57.395 58.000 -0.003 0.000 1.183 135 F CB 0.441 39.510 39.000 0.114 0.000 1.207 135 F HN 0.745 nan 8.300 nan 0.000 0.555 136 E N 1.096 121.418 120.200 0.204 0.000 2.108 136 E HA -0.191 4.159 4.350 0.000 0.000 0.203 136 E C -1.253 175.402 176.600 0.092 0.000 1.022 136 E CA 1.247 57.705 56.400 0.098 0.000 0.823 136 E CB -1.215 28.532 29.700 0.078 0.000 0.744 136 E HN 0.416 nan 8.360 nan 0.000 0.456 140 I N 5.511 126.206 120.570 0.208 0.000 3.006 140 I HA 0.816 4.986 4.170 0.000 0.000 0.306 140 I C 0.098 176.178 176.117 -0.062 0.000 1.250 140 I CA -0.346 60.983 61.300 0.048 0.000 0.996 140 I CB 2.050 40.063 38.000 0.022 0.000 1.261 140 I HN 0.964 nan 8.210 nan 0.000 0.442 141 L N 3.700 124.833 121.223 -0.149 0.000 4.813 141 L HA -0.277 4.063 4.340 0.000 0.000 0.434 141 L C 1.807 178.498 176.870 -0.297 0.000 1.106 141 L CA 1.786 56.435 54.840 -0.317 0.000 0.991 141 L CB -2.151 39.598 42.059 -0.516 0.000 2.005 141 L HN 0.846 nan 8.230 nan 0.000 0.817 142 K N 0.238 120.573 120.400 -0.109 0.000 2.034 142 K HA -0.284 4.036 4.320 0.000 0.000 0.214 142 K C 1.782 178.352 176.600 -0.050 0.000 1.051 142 K CA 2.220 58.504 56.287 -0.005 0.000 0.931 142 K CB 0.043 32.621 32.500 0.129 0.000 0.715 142 K HN 0.431 nan 8.250 nan 0.000 0.446 143 E N 0.510 120.681 120.200 -0.047 0.000 2.051 143 E HA -0.196 4.154 4.350 0.000 0.000 0.192 143 E C 1.775 178.336 176.600 -0.064 0.000 0.991 143 E CA 1.936 58.318 56.400 -0.031 0.000 0.799 143 E CB -0.008 29.676 29.700 -0.027 0.000 0.748 143 E HN 0.335 nan 8.360 nan 0.000 0.449 144 E N 0.180 120.292 120.200 -0.146 0.000 2.058 144 E HA -0.175 4.176 4.350 0.000 0.000 0.194 144 E C 1.996 178.553 176.600 -0.073 0.000 0.997 144 E CA 1.581 57.886 56.400 -0.160 0.000 0.801 144 E CB -0.363 29.082 29.700 -0.427 0.000 0.746 144 E HN 0.516 nan 8.360 nan 0.000 0.450 145 L N -1.695 119.405 121.223 -0.206 0.000 2.592 145 L HA 0.285 4.625 4.340 0.000 0.000 0.227 145 L C 1.290 178.146 176.870 -0.023 0.000 1.127 145 L CA 0.642 55.447 54.840 -0.058 0.000 0.884 145 L CB 0.048 42.001 42.059 -0.177 0.000 1.065 145 L HN -0.027 nan 8.230 nan 0.000 0.457 146 E N 1.126 121.323 120.200 -0.005 0.000 2.230 146 E HA -0.128 4.223 4.350 0.000 0.000 0.192 146 E C 1.670 178.320 176.600 0.085 0.000 0.987 146 E CA 0.540 57.001 56.400 0.102 0.000 0.841 146 E CB 0.269 30.038 29.700 0.114 0.000 0.783 146 E HN 0.478 nan 8.360 nan 0.000 0.481 147 K N 0.234 120.673 120.400 0.065 0.000 2.361 147 K HA 0.092 4.412 4.320 0.000 0.000 0.196 147 K C 1.611 178.259 176.600 0.080 0.000 1.039 147 K CA 0.609 56.935 56.287 0.066 0.000 1.001 147 K CB 0.297 32.829 32.500 0.055 0.000 0.795 147 K HN 0.023 nan 8.250 nan 0.000 0.495 148 A N 0.630 123.512 122.820 0.105 0.000 2.085 148 A HA 0.153 4.473 4.320 0.000 0.000 0.208 148 A C 0.695 178.342 177.584 0.104 0.000 1.191 148 A CA 0.243 52.343 52.037 0.105 0.000 0.799 148 A CB 0.234 19.322 19.000 0.147 0.000 0.877 148 A HN 0.131 nan 8.150 nan 0.000 0.473 149 V N -3.380 116.607 119.914 0.122 0.000 3.103 149 V HA 0.576 4.696 4.120 0.000 0.000 0.318 149 V C 1.335 177.504 176.094 0.125 0.000 1.114 149 V CA 0.206 62.589 62.300 0.138 0.000 1.020 149 V CB 0.793 32.723 31.823 0.177 0.000 1.085 149 V HN 0.455 nan 8.190 nan 0.000 0.446 150 T N -1.432 113.196 114.554 0.123 0.000 2.746 150 T HA -0.040 4.310 4.350 0.000 0.000 0.267 150 T C 0.901 175.666 174.700 0.110 0.000 1.039 150 T CA 1.448 63.607 62.100 0.098 0.000 1.142 150 T CB -0.147 68.770 68.868 0.081 0.000 0.866 150 T HN 0.897 nan 8.240 nan 0.000 0.444 151 R N 0.418 121.005 120.500 0.145 0.000 2.548 151 R HA 0.361 4.701 4.340 0.000 0.000 0.280 151 R C -2.195 174.229 176.300 0.207 0.000 1.061 151 R CA -0.613 55.578 56.100 0.152 0.000 0.915 151 R CB 1.473 31.850 30.300 0.129 0.000 1.210 151 R HN 0.501 nan 8.270 nan 0.000 0.442 152 H N 5.058 124.180 119.070 0.087 0.000 2.539 152 H HA 0.421 4.977 4.556 0.000 0.000 0.332 152 H C -0.767 174.601 175.328 0.067 0.000 1.031 152 H CA -0.539 55.559 56.048 0.082 0.000 1.206 152 H CB 0.808 30.613 29.762 0.073 0.000 1.446 152 H HN 0.365 nan 8.280 nan 0.000 0.496 153 I N 6.485 126.790 120.570 -0.441 0.000 2.377 153 I HA 0.280 4.450 4.170 0.000 0.000 0.293 153 I C -0.451 175.369 176.117 -0.496 0.000 0.987 153 I CA -0.901 60.177 61.300 -0.369 0.000 1.185 153 I CB 1.364 39.278 38.000 -0.144 0.000 1.341 153 I HN 0.375 nan 8.210 nan 0.000 0.455 154 V N 5.632 125.348 119.914 -0.330 0.000 2.487 154 V HA 0.412 4.533 4.120 0.000 0.000 0.298 154 V C -0.151 175.853 176.094 -0.150 0.000 1.028 154 V CA -0.637 61.540 62.300 -0.206 0.000 0.860 154 V CB 2.266 34.025 31.823 -0.105 0.000 0.991 154 V HN 0.580 nan 8.190 nan 0.000 0.427 155 E N 5.867 125.966 120.200 -0.168 0.000 2.376 155 E HA 0.310 4.660 4.350 0.000 0.000 0.236 155 E C -2.686 173.809 176.600 -0.175 0.000 0.962 155 E CA -1.902 54.407 56.400 -0.150 0.000 0.768 155 E CB 1.894 31.503 29.700 -0.152 0.000 1.236 155 E HN 0.437 nan 8.360 nan 0.000 0.431 156 P HA 0.121 nan 4.420 nan 0.000 0.280 156 P C 0.003 177.278 177.300 -0.041 0.000 1.300 156 P CA -0.312 62.732 63.100 -0.092 0.000 0.785 156 P CB 0.968 32.642 31.700 -0.044 0.000 0.874 157 V N 6.994 126.889 119.914 -0.032 0.000 2.465 157 V HA 0.247 4.367 4.120 0.000 0.000 0.279 157 V C -1.696 174.540 176.094 0.238 0.000 1.045 157 V CA -2.150 60.187 62.300 0.061 0.000 0.938 157 V CB 1.093 32.909 31.823 -0.010 0.000 0.986 157 V HN 0.516 nan 8.190 nan 0.000 0.467 158 P HA 0.070 nan 4.420 nan 0.000 0.267 158 P C -0.396 176.962 177.300 0.096 0.000 1.209 158 P CA -0.039 63.131 63.100 0.116 0.000 0.763 158 P CB 0.900 32.634 31.700 0.056 0.000 0.816 159 L N 4.811 126.022 121.223 -0.019 0.000 2.401 159 L HA 0.166 4.507 4.340 0.000 0.000 0.283 159 L C 0.781 177.556 176.870 -0.159 0.000 1.151 159 L CA -0.354 54.311 54.840 -0.291 0.000 0.942 159 L CB -0.735 41.101 42.059 -0.371 0.000 1.283 159 L HN 0.425 nan 8.230 nan 0.000 0.442 160 N N 6.450 125.080 118.700 -0.117 0.000 2.406 160 N HA 0.120 4.861 4.740 0.000 0.000 0.265 160 N C -1.660 173.815 175.510 -0.059 0.000 1.203 160 N CA -1.228 51.786 53.050 -0.060 0.000 0.945 160 N CB 0.947 39.416 38.487 -0.030 0.000 1.165 160 N HN 0.416 nan 8.380 nan 0.000 0.485 161 P HA 0.027 nan 4.420 nan 0.000 0.249 161 P C -0.511 176.780 177.300 -0.016 0.000 1.241 161 P CA 0.437 63.518 63.100 -0.032 0.000 0.781 161 P CB 0.211 31.891 31.700 -0.034 0.000 1.088 162 N N -0.013 118.680 118.700 -0.013 0.000 2.238 162 N HA 0.112 4.852 4.740 0.000 0.000 0.222 162 N C 0.234 175.744 175.510 -0.000 0.000 1.133 162 N CA 0.143 53.189 53.050 -0.006 0.000 0.854 162 N CB 0.763 39.247 38.487 -0.006 0.000 1.041 162 N HN 0.411 nan 8.380 nan 0.000 0.510 163 Q N 0.670 120.472 119.800 0.004 0.000 2.379 163 Q HA 0.149 4.489 4.340 0.000 0.000 0.278 163 Q C -1.120 174.899 176.000 0.033 0.000 1.068 163 Q CA -0.992 54.818 55.803 0.012 0.000 0.816 163 Q CB 2.180 30.921 28.738 0.004 0.000 1.387 163 Q HN 0.186 nan 8.270 nan 0.000 0.413 164 D N 0.737 121.161 120.400 0.040 0.000 2.443 164 D HA -0.115 4.525 4.640 0.000 0.000 0.234 164 D C 0.466 176.835 176.300 0.115 0.000 1.172 164 D CA -0.016 54.029 54.000 0.074 0.000 0.878 164 D CB 0.722 41.556 40.800 0.058 0.000 1.204 164 D HN 0.500 nan 8.370 nan 0.000 0.453 165 F N 0.858 120.801 119.950 -0.013 0.000 2.250 165 F HA -0.175 4.352 4.527 0.000 0.000 0.301 165 F C 2.053 177.885 175.800 0.053 0.000 1.077 165 F CA 0.738 58.739 58.000 0.001 0.000 1.348 165 F CB -0.341 38.657 39.000 -0.003 0.000 1.040 165 F HN 0.377 nan 8.300 nan 0.000 0.509 166 L N 0.562 121.801 121.223 0.027 0.000 2.017 166 L HA -0.094 4.246 4.340 0.000 0.000 0.208 166 L C 2.464 179.297 176.870 -0.061 0.000 1.073 166 L CA 2.157 56.976 54.840 -0.035 0.000 0.745 166 L CB -1.351 40.720 42.059 0.019 0.000 0.894 166 L HN 0.085 nan 8.230 nan 0.000 0.432 167 A N -0.826 121.976 122.820 -0.030 0.000 1.972 167 A HA -0.164 4.156 4.320 0.000 0.000 0.219 167 A C 1.299 178.866 177.584 -0.028 0.000 1.169 167 A CA 1.306 53.331 52.037 -0.020 0.000 0.635 167 A CB -1.053 17.945 19.000 -0.004 0.000 0.810 167 A HN 0.650 nan 8.150 nan 0.000 0.446 171 N N 0.732 119.438 118.700 0.010 0.000 2.216 171 N HA -0.063 4.677 4.740 0.000 0.000 0.183 171 N C 1.548 177.025 175.510 -0.054 0.000 1.017 171 N CA 1.704 54.757 53.050 0.006 0.000 0.861 171 N CB 0.040 38.567 38.487 0.067 0.000 0.986 171 N HN 0.050 nan 8.380 nan 0.000 0.428 172 V N 0.979 120.824 119.914 -0.116 0.000 2.427 172 V HA -0.119 4.001 4.120 0.000 0.000 0.248 172 V C 2.228 178.205 176.094 -0.195 0.000 1.051 172 V CA 1.311 63.445 62.300 -0.277 0.000 1.048 172 V CB -0.581 30.911 31.823 -0.553 0.000 0.666 172 V HN 0.232 nan 8.190 nan 0.000 0.456 173 S N -0.617 115.019 115.700 -0.107 0.000 2.368 173 S HA -0.220 4.250 4.470 0.000 0.000 0.225 173 S C 2.045 176.606 174.600 -0.065 0.000 1.030 173 S CA 1.228 59.387 58.200 -0.068 0.000 0.999 173 S CB -0.281 62.905 63.200 -0.025 0.000 0.844 173 S HN 0.553 nan 8.310 nan 0.000 0.459 174 Q N 0.950 120.716 119.800 -0.056 0.000 2.016 174 Q HA -0.028 4.312 4.340 0.000 0.000 0.200 174 Q C 2.364 178.327 176.000 -0.062 0.000 0.978 174 Q CA 1.269 57.045 55.803 -0.046 0.000 0.833 174 Q CB -0.526 28.193 28.738 -0.032 0.000 0.895 174 Q HN 0.344 nan 8.270 nan 0.000 0.427 175 R N 0.896 121.347 120.500 -0.082 0.000 2.159 175 R HA -0.129 4.212 4.340 0.000 0.000 0.237 175 R C 2.054 178.288 176.300 -0.109 0.000 1.131 175 R CA 0.794 56.837 56.100 -0.094 0.000 0.982 175 R CB -0.594 29.635 30.300 -0.119 0.000 0.868 175 R HN 0.218 nan 8.270 nan 0.000 0.453 176 L N 0.425 121.575 121.223 -0.123 0.000 2.072 176 L HA -0.030 4.310 4.340 0.000 0.000 0.205 176 L C 1.574 178.385 176.870 -0.099 0.000 1.079 176 L CA 1.816 56.581 54.840 -0.124 0.000 0.752 176 L CB -0.251 41.729 42.059 -0.132 0.000 0.906 176 L HN 0.120 nan 8.230 nan 0.000 0.436 177 K N -0.522 119.834 120.400 -0.075 0.000 2.025 177 K HA -0.133 4.187 4.320 0.000 0.000 0.207 177 K C 1.903 178.466 176.600 -0.062 0.000 1.049 177 K CA 1.657 57.908 56.287 -0.059 0.000 0.933 177 K CB -0.300 32.180 32.500 -0.034 0.000 0.714 177 K HN 0.401 nan 8.250 nan 0.000 0.438 178 E N 1.116 121.283 120.200 -0.055 0.000 2.058 178 E HA -0.185 4.165 4.350 0.000 0.000 0.194 178 E C 2.107 178.671 176.600 -0.061 0.000 0.997 178 E CA 0.949 57.321 56.400 -0.047 0.000 0.801 178 E CB 0.024 29.699 29.700 -0.041 0.000 0.746 178 E HN 0.056 nan 8.360 nan 0.000 0.450 179 K N 0.885 121.238 120.400 -0.078 0.000 2.097 179 K HA -0.078 4.242 4.320 0.000 0.000 0.205 179 K C 2.110 178.642 176.600 -0.114 0.000 1.050 179 K CA 0.615 56.851 56.287 -0.086 0.000 0.938 179 K CB -0.337 32.105 32.500 -0.097 0.000 0.718 179 K HN 0.024 nan 8.250 nan 0.000 0.442 180 V N 0.871 120.699 119.914 -0.143 0.000 2.270 180 V HA -0.214 3.906 4.120 0.000 0.000 0.245 180 V C 2.534 178.489 176.094 -0.231 0.000 1.043 180 V CA 1.914 64.088 62.300 -0.209 0.000 1.014 180 V CB -0.462 31.241 31.823 -0.201 0.000 0.645 180 V HN 0.264 nan 8.190 nan 0.000 0.447 181 R N 1.063 121.461 120.500 -0.170 0.000 2.103 181 R HA -0.247 4.093 4.340 0.000 0.000 0.242 181 R C 2.251 178.468 176.300 -0.138 0.000 1.142 181 R CA 2.429 58.436 56.100 -0.156 0.000 0.960 181 R CB -0.680 29.602 30.300 -0.031 0.000 0.858 181 R HN 0.690 nan 8.270 nan 0.000 0.439 182 E N -0.254 119.898 120.200 -0.081 0.000 2.150 182 E HA -0.159 4.191 4.350 0.000 0.000 0.193 182 E C 1.760 178.351 176.600 -0.015 0.000 0.985 182 E CA 1.207 57.587 56.400 -0.033 0.000 0.814 182 E CB -0.066 29.620 29.700 -0.022 0.000 0.752 182 E HN 0.494 nan 8.360 nan 0.000 0.466 183 L N 0.166 121.364 121.223 -0.041 0.000 2.341 183 L HA -0.063 4.278 4.340 0.000 0.000 0.214 183 L C 1.957 178.946 176.870 0.199 0.000 1.115 183 L CA 0.027 54.918 54.840 0.086 0.000 0.820 183 L CB 0.067 42.124 42.059 -0.003 0.000 0.944 183 L HN 0.203 nan 8.230 nan 0.000 0.452 184 L N -0.815 120.337 121.223 -0.118 0.000 2.249 184 L HA -0.032 4.308 4.340 0.000 0.000 0.207 184 L C 2.291 179.068 176.870 -0.155 0.000 1.090 184 L CA 1.315 56.022 54.840 -0.223 0.000 0.802 184 L CB -0.416 41.119 42.059 -0.874 0.000 0.947 184 L HN 0.152 nan 8.230 nan 0.000 0.453 185 E N -1.530 118.601 120.200 -0.115 0.000 2.285 185 E HA -0.089 4.261 4.350 0.000 0.000 0.194 185 E C 1.911 178.584 176.600 0.121 0.000 0.997 185 E CA 0.536 57.038 56.400 0.170 0.000 0.845 185 E CB 0.328 30.135 29.700 0.178 0.000 0.782 185 E HN 0.369 nan 8.360 nan 0.000 0.491 186 S N 0.161 115.914 115.700 0.089 0.000 2.479 186 S HA -0.032 4.438 4.470 0.000 0.000 0.157 186 S C 0.536 175.174 174.600 0.064 0.000 1.101 186 S CA -0.094 58.152 58.200 0.077 0.000 1.696 186 S CB -0.296 62.952 63.200 0.081 0.000 0.580 186 S HN 0.286 nan 8.310 nan 0.000 0.407 187 E N 1.038 121.267 120.200 0.048 0.000 2.421 187 E HA 0.206 4.556 4.350 0.000 0.000 0.253 187 E C -0.993 175.524 176.600 -0.138 0.000 1.277 187 E CA -0.346 55.988 56.400 -0.110 0.000 0.968 187 E CB 0.030 29.552 29.700 -0.297 0.000 1.040 187 E HN 0.423 nan 8.360 nan 0.000 0.512 188 D N -0.184 120.022 120.400 -0.324 0.000 2.248 188 D HA 0.330 4.971 4.640 0.000 0.000 0.246 188 D C -1.001 175.015 176.300 -0.473 0.000 1.027 188 D CA -0.285 53.594 54.000 -0.201 0.000 0.853 188 D CB 0.797 41.547 40.800 -0.085 0.000 1.243 188 D HN 0.356 nan 8.370 nan 0.000 0.462 189 W N 0.155 121.448 121.300 -0.012 0.000 2.799 189 W HA 0.324 4.984 4.660 0.000 0.000 0.349 189 W C 0.915 177.428 176.519 -0.010 0.000 1.100 189 W CA -0.653 56.682 57.345 -0.018 0.000 1.174 189 W CB 1.134 30.573 29.460 -0.035 0.000 1.427 189 W HN 0.185 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 0.141 4.781 4.640 0.000 0.000 0.208 190 D C -0.371 175.996 176.300 0.112 0.000 0.997 190 D CA 0.725 54.804 54.000 0.132 0.000 0.880 190 D CB 1.061 41.922 40.800 0.101 0.000 0.980 190 D HN 0.135 nan 8.370 nan 0.000 0.509 191 L N 0.023 121.303 121.223 0.095 0.000 2.582 191 L HA 0.444 4.784 4.340 0.000 0.000 0.257 191 L C -2.063 174.788 176.870 -0.032 0.000 0.974 191 L CA -0.853 53.968 54.840 -0.032 0.000 0.851 191 L CB 2.440 44.331 42.059 -0.278 0.000 1.424 191 L HN -0.273 nan 8.230 nan 0.000 0.412 192 V N 4.072 123.960 119.914 -0.043 0.000 2.638 192 V HA 0.721 4.841 4.120 0.000 0.000 0.306 192 V C -1.364 174.785 176.094 0.092 0.000 1.052 192 V CA -0.280 61.997 62.300 -0.039 0.000 0.885 192 V CB 1.593 33.349 31.823 -0.111 0.000 0.999 192 V HN 0.815 nan 8.190 nan 0.000 0.424 196 G N 6.001 114.794 108.800 -0.011 0.000 2.342 196 G HA2 0.621 4.581 3.960 0.000 0.000 0.297 196 G HA3 0.621 4.581 3.960 0.000 0.000 0.297 196 G C -3.500 171.515 174.900 0.192 0.000 1.313 196 G CA -0.175 44.968 45.100 0.071 0.000 0.830 196 G HN 0.722 nan 8.290 nan 0.000 0.506 197 P HA 0.067 nan 4.420 nan 0.000 0.266 197 P C 1.149 178.513 177.300 0.108 0.000 1.193 197 P CA 0.020 63.202 63.100 0.136 0.000 0.770 197 P CB 1.405 33.166 31.700 0.101 0.000 0.836 198 V N 2.824 122.778 119.914 0.066 0.000 3.026 198 V HA -0.111 4.009 4.120 0.000 0.000 0.265 198 V C 2.114 178.212 176.094 0.007 0.000 1.121 198 V CA 2.547 64.850 62.300 0.006 0.000 1.142 198 V CB -1.256 30.549 31.823 -0.031 0.000 0.730 198 V HN 0.786 nan 8.190 nan 0.000 0.503 199 G N -1.284 107.533 108.800 0.027 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 1.211 176.130 174.900 0.032 0.000 1.140 199 G CA 0.702 45.816 45.100 0.024 0.000 0.801 199 G HN 0.555 nan 8.290 nan 0.000 0.536 200 D N 0.161 120.588 120.400 0.045 0.000 2.301 200 D HA -0.007 4.633 4.640 0.000 0.000 0.206 200 D C 2.502 178.819 176.300 0.029 0.000 0.979 200 D CA 0.325 54.347 54.000 0.036 0.000 0.874 200 D CB 0.096 40.924 40.800 0.046 0.000 0.968 200 D HN 0.332 nan 8.370 nan 0.000 0.510 201 Q N 0.741 120.560 119.800 0.031 0.000 2.167 201 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 201 Q C 1.932 177.965 176.000 0.055 0.000 0.970 201 Q CA 0.868 56.685 55.803 0.025 0.000 0.855 201 Q CB 0.166 28.899 28.738 -0.008 0.000 0.911 201 Q HN 0.246 nan 8.270 nan 0.000 0.438 202 K N 0.744 121.166 120.400 0.037 0.000 2.001 202 K HA -0.134 4.186 4.320 0.000 0.000 0.208 202 K C 2.127 178.806 176.600 0.131 0.000 1.048 202 K CA 1.097 57.422 56.287 0.064 0.000 0.932 202 K CB -0.051 32.461 32.500 0.020 0.000 0.715 202 K HN 0.205 nan 8.250 nan 0.000 0.437 203 Q N 0.471 120.315 119.800 0.075 0.000 2.181 203 Q HA -0.134 4.207 4.340 0.000 0.000 0.205 203 Q C 2.084 178.116 176.000 0.053 0.000 0.980 203 Q CA 1.197 57.035 55.803 0.059 0.000 0.862 203 Q CB -0.002 28.751 28.738 0.026 0.000 0.905 203 Q HN 0.110 nan 8.270 nan 0.000 0.429 204 V N 0.177 120.121 119.914 0.050 0.000 2.719 204 V HA -0.176 3.944 4.120 0.000 0.000 0.252 204 V C 1.719 177.842 176.094 0.047 0.000 1.065 204 V CA 1.181 63.490 62.300 0.016 0.000 1.086 204 V CB -0.458 31.358 31.823 -0.012 0.000 0.700 204 V HN 0.326 nan 8.190 nan 0.000 0.467 205 F N 1.430 121.362 119.950 -0.029 0.000 2.234 205 F HA -0.098 4.430 4.527 0.001 0.000 0.299 205 F C 2.338 178.140 175.800 0.004 0.000 1.087 205 F CA 1.400 59.391 58.000 -0.016 0.000 1.340 205 F CB 0.022 39.013 39.000 -0.014 0.000 1.031 205 F HN 0.134 nan 8.300 nan 0.000 0.500 206 E N 0.426 120.646 120.200 0.032 0.000 2.077 206 E HA -0.143 4.208 4.350 0.000 0.000 0.193 206 E C 2.550 179.096 176.600 -0.089 0.000 0.989 206 E CA 1.402 57.776 56.400 -0.042 0.000 0.800 206 E CB -1.010 28.726 29.700 0.060 0.000 0.746 206 E HN 0.383 nan 8.360 nan 0.000 0.452 207 V N 1.123 121.010 119.914 -0.046 0.000 2.515 207 V HA -0.166 3.954 4.120 0.000 0.000 0.250 207 V C 2.480 178.582 176.094 0.013 0.000 1.058 207 V CA 1.081 63.384 62.300 0.005 0.000 1.064 207 V CB -0.340 31.462 31.823 -0.036 0.000 0.675 207 V HN 0.054 nan 8.190 nan 0.000 0.461 208 V N 1.179 121.022 119.914 -0.118 0.000 2.407 208 V HA -0.205 3.915 4.120 0.000 0.000 0.245 208 V C 2.417 178.427 176.094 -0.142 0.000 1.041 208 V CA 2.069 64.293 62.300 -0.127 0.000 1.040 208 V CB -0.787 30.935 31.823 -0.169 0.000 0.671 208 V HN 0.755 nan 8.190 nan 0.000 0.455 209 K N 1.044 121.216 120.400 -0.380 0.000 2.360 209 K HA -0.209 4.111 4.320 0.000 0.000 0.201 209 K C 1.769 178.284 176.600 -0.142 0.000 1.046 209 K CA 1.882 57.958 56.287 -0.351 0.000 0.945 209 K CB -0.250 31.894 32.500 -0.592 0.000 0.750 209 K HN 0.430 nan 8.250 nan 0.000 0.464 210 E N 0.325 120.489 120.200 -0.061 0.000 2.150 210 E HA -0.139 4.212 4.350 0.000 0.000 0.193 210 E C 0.660 177.174 176.600 -0.143 0.000 0.985 210 E CA 1.092 57.460 56.400 -0.054 0.000 0.814 210 E CB 0.007 29.733 29.700 0.043 0.000 0.752 210 E HN 0.557 nan 8.360 nan 0.000 0.466 211 Y N -1.347 118.913 120.300 -0.067 0.000 2.458 211 Y HA 0.350 4.900 4.550 0.000 0.000 0.256 211 Y C 1.372 177.262 175.900 -0.017 0.000 1.159 211 Y CA 0.253 58.337 58.100 -0.027 0.000 1.261 211 Y CB 0.998 39.456 38.460 -0.003 0.000 1.119 211 Y HN 0.136 nan 8.280 nan 0.000 0.524 212 G N 0.492 109.336 108.800 0.073 0.000 2.147 212 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 212 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 212 G C -0.290 174.649 174.900 0.065 0.000 1.005 212 G CA 0.230 45.357 45.100 0.045 0.000 0.713 212 G HN 0.119 nan 8.290 nan 0.000 0.515 213 V N 2.694 122.652 119.914 0.073 0.000 2.407 213 V HA 0.485 4.605 4.120 0.000 0.000 0.278 213 V C -0.441 175.675 176.094 0.037 0.000 1.037 213 V CA -1.159 61.183 62.300 0.070 0.000 0.900 213 V CB 1.413 33.282 31.823 0.076 0.000 0.983 213 V HN 0.311 nan 8.190 nan 0.000 0.459 217 E N 2.713 122.987 120.200 0.123 0.000 2.195 217 E HA 0.360 4.710 4.350 0.000 0.000 0.271 217 E C -0.702 175.917 176.600 0.032 0.000 0.923 217 E CA -0.604 55.789 56.400 -0.011 0.000 0.790 217 E CB 1.722 31.383 29.700 -0.064 0.000 1.155 217 E HN 0.662 nan 8.360 nan 0.000 0.402 218 H N 0.000 119.023 119.070 -0.078 0.000 2.539 218 H HA 0.000 4.556 4.556 0.001 0.000 0.296 218 H CA 0.000 56.057 56.048 0.015 0.000 1.023 218 H CB 0.000 29.740 29.762 -0.037 0.000 1.292 218 H HN 0.000 nan 8.280 nan 0.000 0.496