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_E 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 3.964 3.960 0.007 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 -0.002 0.000 0.502 89 P HA 0.395 nan 4.420 nan 0.000 0.265 89 P C -0.598 176.700 177.300 -0.003 0.000 1.193 89 P CA 0.278 63.377 63.100 -0.001 0.000 0.765 89 P CB 0.931 32.628 31.700 -0.005 0.000 0.823 90 L N 1.055 122.277 121.223 -0.000 0.000 2.257 90 L HA 0.608 4.953 4.340 0.007 0.000 0.257 90 L C 1.158 178.027 176.870 -0.001 0.000 1.033 90 L CA -1.357 53.481 54.840 -0.004 0.000 0.835 90 L CB 1.509 43.565 42.059 -0.005 0.000 1.398 90 L HN 0.455 nan 8.230 nan 0.000 0.429 91 G N -0.380 108.415 108.800 -0.008 0.000 2.594 91 G HA2 0.203 4.168 3.960 0.007 0.000 0.243 91 G HA3 0.203 4.168 3.960 0.007 0.000 0.243 91 G C -0.197 174.710 174.900 0.013 0.000 1.229 91 G CA -0.246 44.852 45.100 -0.004 0.000 0.843 91 G HN 0.492 nan 8.290 nan 0.000 0.578 92 T N 3.460 118.044 114.554 0.050 0.000 2.792 92 T HA 0.188 4.542 4.350 0.007 0.000 0.286 92 T C -1.641 173.077 174.700 0.030 0.000 0.970 92 T CA -0.164 61.991 62.100 0.091 0.000 1.187 92 T CB 0.519 69.517 68.868 0.217 0.000 0.915 92 T HN 0.417 nan 8.240 nan 0.000 0.529 93 P HA 0.266 nan 4.420 nan 0.000 0.266 93 P C -0.673 176.630 177.300 0.005 0.000 1.215 93 P CA -0.167 62.936 63.100 0.005 0.000 0.763 93 P CB 0.811 32.525 31.700 0.024 0.000 0.806 94 V N 5.418 125.303 119.914 -0.048 0.000 2.962 94 V HA 0.527 4.652 4.120 0.007 0.000 0.313 94 V C -1.893 174.243 176.094 0.069 0.000 1.099 94 V CA -1.741 60.541 62.300 -0.031 0.000 0.971 94 V CB 1.850 33.499 31.823 -0.290 0.000 1.028 94 V HN 0.637 nan 8.190 nan 0.000 0.430 98 K N 1.272 121.478 120.400 -0.324 0.000 2.250 98 K HA 0.291 4.616 4.320 0.007 0.000 0.280 98 K C -0.296 176.118 176.600 -0.310 0.000 1.098 98 K CA -0.087 56.082 56.287 -0.196 0.000 0.916 98 K CB 0.255 32.688 32.500 -0.112 0.000 1.209 98 K HN 0.308 nan 8.250 nan 0.000 0.461 99 F N 0.777 120.621 119.950 -0.178 0.000 2.698 99 F HA 0.109 4.641 4.527 0.007 0.000 0.295 99 F C 1.647 177.378 175.800 -0.114 0.000 1.124 99 F CA 0.440 58.343 58.000 -0.161 0.000 1.426 99 F CB 0.488 39.336 39.000 -0.254 0.000 1.120 99 F HN 0.846 nan 8.300 nan 0.000 0.583 100 G N 0.254 109.091 108.800 0.062 0.000 2.952 100 G HA2 -0.224 3.741 3.960 0.007 0.000 0.226 100 G HA3 -0.224 3.741 3.960 0.007 0.000 0.226 100 G C -0.326 174.588 174.900 0.024 0.000 1.462 100 G CA -0.473 44.641 45.100 0.024 0.000 1.157 100 G HN 0.136 nan 8.290 nan 0.000 0.544 101 K N 1.160 121.574 120.400 0.025 0.000 2.253 101 K HA 0.678 5.002 4.320 0.007 0.000 0.277 101 K C -0.436 176.279 176.600 0.193 0.000 1.053 101 K CA -0.479 55.833 56.287 0.042 0.000 0.892 101 K CB 0.279 32.704 32.500 -0.126 0.000 1.102 101 K HN 0.392 nan 8.250 nan 0.000 0.469 102 I N 4.833 125.532 120.570 0.215 0.000 2.474 102 I HA 0.244 4.419 4.170 0.007 0.000 0.294 102 I C -0.850 175.452 176.117 0.309 0.000 1.005 102 I CA -1.287 60.113 61.300 0.167 0.000 1.113 102 I CB 1.708 39.627 38.000 -0.134 0.000 1.289 102 I HN 0.441 nan 8.210 nan 0.000 0.436 103 L N 6.707 127.979 121.223 0.082 0.000 2.297 103 L HA 0.639 4.984 4.340 0.007 0.000 0.277 103 L C -0.074 176.788 176.870 -0.014 0.000 1.040 103 L CA -0.284 54.427 54.840 -0.214 0.000 0.867 103 L CB 0.689 42.206 42.059 -0.903 0.000 1.244 103 L HN 0.660 nan 8.230 nan 0.000 0.433 104 A N 6.841 129.753 122.820 0.152 0.000 2.260 104 A HA 0.663 4.988 4.320 0.007 0.000 0.312 104 A C -0.286 177.392 177.584 0.156 0.000 1.321 104 A CA -0.382 51.835 52.037 0.300 0.000 0.928 104 A CB -0.195 19.067 19.000 0.436 0.000 1.158 104 A HN 0.707 nan 8.150 nan 0.000 0.542 105 I N 2.128 122.737 120.570 0.065 0.000 2.392 105 I HA 0.582 4.757 4.170 0.007 0.000 0.295 105 I C 0.729 176.842 176.117 -0.006 0.000 0.985 105 I CA -0.431 60.867 61.300 -0.003 0.000 1.221 105 I CB 2.238 40.191 38.000 -0.080 0.000 1.366 105 I HN 0.658 nan 8.210 nan 0.000 0.467 106 G N 4.243 113.066 108.800 0.038 0.000 2.737 106 G HA2 0.665 4.630 3.960 0.007 0.000 0.290 106 G HA3 0.665 4.630 3.960 0.007 0.000 0.290 106 G C -1.016 173.953 174.900 0.114 0.000 1.482 106 G CA -0.407 44.719 45.100 0.043 0.000 1.017 106 G HN 0.761 nan 8.290 nan 0.000 0.529 107 A N 2.533 125.395 122.820 0.069 0.000 2.301 107 A HA 0.845 5.170 4.320 0.007 0.000 0.312 107 A C 0.357 178.032 177.584 0.152 0.000 1.182 107 A CA -0.365 51.675 52.037 0.004 0.000 0.826 107 A CB 0.229 19.221 19.000 -0.014 0.000 1.134 107 A HN 1.220 nan 8.150 nan 0.000 0.501 108 Y N 0.016 120.371 120.300 0.090 0.000 2.875 108 Y HA -0.421 4.134 4.550 0.008 0.000 0.467 108 Y C 2.451 178.490 175.900 0.231 0.000 1.183 108 Y CA 2.252 60.425 58.100 0.121 0.000 2.568 108 Y CB -1.310 37.190 38.460 0.067 0.000 1.216 108 Y HN 0.943 nan 8.280 nan 0.000 0.629 109 T N -0.959 113.793 114.554 0.329 0.000 3.160 109 T HA 0.151 4.505 4.350 0.007 0.000 0.257 109 T C 1.679 176.431 174.700 0.087 0.000 1.147 109 T CA 0.799 63.000 62.100 0.168 0.000 1.064 109 T CB -0.716 68.219 68.868 0.112 0.000 0.949 109 T HN 0.852 nan 8.240 nan 0.000 0.526 110 G N 1.472 110.341 108.800 0.114 0.000 2.479 110 G HA2 -0.108 3.857 3.960 0.007 0.000 0.220 110 G HA3 -0.108 3.857 3.960 0.007 0.000 0.220 110 G C 1.256 176.159 174.900 0.006 0.000 1.115 110 G CA 0.612 45.744 45.100 0.053 0.000 0.757 110 G HN 0.543 nan 8.290 nan 0.000 0.560 111 I N 0.799 121.326 120.570 -0.072 0.000 2.454 111 I HA -0.097 4.077 4.170 0.007 0.000 0.254 111 I C 2.656 178.715 176.117 -0.097 0.000 1.156 111 I CA 0.636 61.822 61.300 -0.191 0.000 1.433 111 I CB 0.021 37.587 38.000 -0.723 0.000 1.082 111 I HN 0.048 nan 8.210 nan 0.000 0.432 112 V N 0.252 120.127 119.914 -0.064 0.000 2.332 112 V HA -0.315 3.810 4.120 0.007 0.000 0.248 112 V C 2.452 178.581 176.094 0.059 0.000 1.055 112 V CA 2.276 64.573 62.300 -0.005 0.000 1.038 112 V CB -0.854 30.968 31.823 -0.001 0.000 0.651 112 V HN 0.534 nan 8.190 nan 0.000 0.450 113 E N -0.075 120.149 120.200 0.041 0.000 2.076 113 E HA -0.159 4.195 4.350 0.007 0.000 0.190 113 E C 2.221 178.865 176.600 0.073 0.000 0.979 113 E CA 1.264 57.694 56.400 0.049 0.000 0.807 113 E CB 0.052 29.776 29.700 0.040 0.000 0.761 113 E HN 0.427 nan 8.360 nan 0.000 0.454 114 V N 0.621 120.600 119.914 0.109 0.000 2.626 114 V HA -0.202 3.922 4.120 0.007 0.000 0.252 114 V C 1.934 178.087 176.094 0.099 0.000 1.067 114 V CA 1.728 64.125 62.300 0.162 0.000 1.081 114 V CB -0.698 31.256 31.823 0.218 0.000 0.686 114 V HN 0.457 nan 8.190 nan 0.000 0.468 115 Y N 3.407 123.680 120.300 -0.044 0.000 1.993 115 Y HA -0.107 4.448 4.550 0.008 0.000 0.267 115 Y C -0.006 175.847 175.900 -0.078 0.000 1.155 115 Y CA 2.599 60.657 58.100 -0.070 0.000 1.105 115 Y CB -2.084 36.323 38.460 -0.088 0.000 0.960 115 Y HN 0.349 nan 8.280 nan 0.000 0.486 116 P HA -0.187 nan 4.420 nan 0.000 0.221 116 P C 1.802 178.874 177.300 -0.381 0.000 1.145 116 P CA 2.094 64.903 63.100 -0.484 0.000 0.795 116 P CB -0.245 31.288 31.700 -0.278 0.000 0.775 117 I N -0.013 120.351 120.570 -0.343 0.000 2.277 117 I HA -0.141 4.033 4.170 0.007 0.000 0.243 117 I C 2.600 178.382 176.117 -0.559 0.000 1.094 117 I CA 1.289 62.253 61.300 -0.559 0.000 1.393 117 I CB -0.782 36.828 38.000 -0.650 0.000 1.078 117 I HN -0.095 nan 8.210 nan 0.000 0.417 118 A N 0.607 123.285 122.820 -0.236 0.000 1.969 118 A HA -0.224 4.101 4.320 0.007 0.000 0.218 118 A C 2.355 179.958 177.584 0.032 0.000 1.169 118 A CA 1.550 53.611 52.037 0.040 0.000 0.635 118 A CB -0.442 18.652 19.000 0.157 0.000 0.810 118 A HN 0.323 nan 8.150 nan 0.000 0.445 119 K N -0.230 120.094 120.400 -0.126 0.000 2.057 119 K HA -0.061 4.263 4.320 0.007 0.000 0.206 119 K C 2.101 178.657 176.600 -0.073 0.000 1.050 119 K CA 1.183 57.391 56.287 -0.131 0.000 0.935 119 K CB -0.293 31.991 32.500 -0.360 0.000 0.715 119 K HN 0.360 nan 8.250 nan 0.000 0.439 120 A N 0.271 123.009 122.820 -0.137 0.000 1.968 120 A HA -0.129 4.196 4.320 0.007 0.000 0.217 120 A C 1.716 179.346 177.584 0.077 0.000 1.169 120 A CA 0.859 52.845 52.037 -0.084 0.000 0.638 120 A CB -0.689 18.200 19.000 -0.185 0.000 0.812 120 A HN 0.492 nan 8.150 nan 0.000 0.446 121 W N -0.053 121.231 121.300 -0.026 0.000 2.418 121 W HA -0.062 4.602 4.660 0.006 0.000 0.292 121 W C 2.377 178.916 176.519 0.034 0.000 1.213 121 W CA 1.298 58.653 57.345 0.017 0.000 1.283 121 W CB -0.862 28.607 29.460 0.016 0.000 1.119 121 W HN 0.537 nan 8.180 nan 0.000 0.542 122 Q N 0.880 120.833 119.800 0.255 0.000 2.046 122 Q HA -0.225 4.119 4.340 0.007 0.000 0.200 122 Q C 2.031 178.098 176.000 0.112 0.000 0.975 122 Q CA 2.171 58.070 55.803 0.160 0.000 0.836 122 Q CB -0.459 28.355 28.738 0.126 0.000 0.896 122 Q HN 0.049 nan 8.270 nan 0.000 0.428 123 E N -0.447 119.806 120.200 0.089 0.000 2.153 123 E HA -0.134 4.221 4.350 0.007 0.000 0.194 123 E C 1.249 177.888 176.600 0.065 0.000 0.988 123 E CA 0.858 57.293 56.400 0.058 0.000 0.811 123 E CB -0.232 29.487 29.700 0.031 0.000 0.746 123 E HN 0.426 nan 8.360 nan 0.000 0.466 124 I N -0.796 119.834 120.570 0.101 0.000 3.291 124 I HA 0.121 4.296 4.170 0.007 0.000 0.279 124 I C 1.377 177.536 176.117 0.071 0.000 1.294 124 I CA 1.103 62.461 61.300 0.096 0.000 1.428 124 I CB 0.190 38.285 38.000 0.158 0.000 1.070 124 I HN 0.297 nan 8.210 nan 0.000 0.478 125 G N 0.168 109.011 108.800 0.072 0.000 2.143 125 G HA2 -0.199 3.766 3.960 0.007 0.000 0.175 125 G HA3 -0.199 3.766 3.960 0.007 0.000 0.175 125 G C 0.064 174.991 174.900 0.045 0.000 1.004 125 G CA -0.527 44.600 45.100 0.045 0.000 0.671 125 G HN 0.263 nan 8.290 nan 0.000 0.512 126 N N 0.609 119.354 118.700 0.076 0.000 2.443 126 N HA 0.426 5.171 4.740 0.007 0.000 0.295 126 N C -1.108 174.449 175.510 0.078 0.000 1.076 126 N CA -0.382 52.706 53.050 0.063 0.000 0.919 126 N CB 1.752 40.269 38.487 0.051 0.000 1.176 126 N HN 0.245 nan 8.380 nan 0.000 0.487 127 D N 1.425 121.860 120.400 0.059 0.000 2.522 127 D HA 0.112 4.757 4.640 0.007 0.000 0.218 127 D C -0.803 175.572 176.300 0.125 0.000 1.149 127 D CA -0.297 53.742 54.000 0.066 0.000 0.981 127 D CB 0.238 41.043 40.800 0.009 0.000 1.041 127 D HN 0.041 nan 8.370 nan 0.000 0.518 128 V N 3.609 123.624 119.914 0.168 0.000 2.465 128 V HA 0.590 4.715 4.120 0.007 0.000 0.279 128 V C -0.116 176.133 176.094 0.257 0.000 1.045 128 V CA -0.117 62.326 62.300 0.238 0.000 0.938 128 V CB 1.463 33.452 31.823 0.278 0.000 0.986 128 V HN 0.645 nan 8.190 nan 0.000 0.467 129 T N 2.546 117.297 114.554 0.329 0.000 2.809 129 T HA 0.605 4.959 4.350 0.007 0.000 0.284 129 T C -0.239 174.606 174.700 0.241 0.000 0.992 129 T CA -0.100 62.183 62.100 0.304 0.000 0.957 129 T CB 1.143 70.265 68.868 0.423 0.000 0.942 129 T HN 0.969 nan 8.240 nan 0.000 0.439 130 T N 2.012 116.719 114.554 0.255 0.000 2.907 130 T HA 0.677 5.031 4.350 0.007 0.000 0.284 130 T C -0.419 174.409 174.700 0.213 0.000 1.004 130 T CA -0.971 61.284 62.100 0.259 0.000 1.063 130 T CB 1.332 70.399 68.868 0.333 0.000 0.992 130 T HN 0.727 nan 8.240 nan 0.000 0.483 131 L N 2.077 123.378 121.223 0.131 0.000 2.376 131 L HA 0.470 4.814 4.340 0.007 0.000 0.275 131 L C -0.950 175.995 176.870 0.125 0.000 0.987 131 L CA -0.640 54.226 54.840 0.043 0.000 0.828 131 L CB 1.619 43.648 42.059 -0.050 0.000 1.249 131 L HN 0.983 nan 8.230 nan 0.000 0.409 132 H N 4.932 123.992 119.070 -0.018 0.000 2.638 132 H HA 0.637 5.197 4.556 0.006 0.000 0.317 132 H C -1.577 173.688 175.328 -0.105 0.000 1.006 132 H CA -0.885 55.161 56.048 -0.003 0.000 1.222 132 H CB 1.496 31.329 29.762 0.119 0.000 1.419 132 H HN 0.520 nan 8.280 nan 0.000 0.489 133 V N 5.605 125.409 119.914 -0.184 0.000 2.357 133 V HA 0.333 4.458 4.120 0.007 0.000 0.284 133 V C 0.255 175.973 176.094 -0.627 0.000 1.018 133 V CA -0.298 61.774 62.300 -0.380 0.000 0.841 133 V CB 1.267 32.908 31.823 -0.304 0.000 0.991 133 V HN 0.894 nan 8.190 nan 0.000 0.437 134 T N 3.793 117.935 114.554 -0.687 0.000 2.653 134 T HA 0.610 4.964 4.350 0.007 0.000 0.306 134 T C -1.476 172.922 174.700 -0.503 0.000 1.426 134 T CA -0.356 61.304 62.100 -0.734 0.000 1.008 134 T CB 0.998 69.536 68.868 -0.550 0.000 1.692 134 T HN 0.136 nan 8.240 nan 0.000 0.483 135 F N 2.180 122.082 119.950 -0.081 0.000 2.382 135 F HA 0.416 4.947 4.527 0.007 0.000 0.331 135 F C 2.041 177.828 175.800 -0.022 0.000 1.121 135 F CA -0.630 57.366 58.000 -0.006 0.000 1.183 135 F CB 0.436 39.505 39.000 0.115 0.000 1.207 135 F HN 0.744 nan 8.300 nan 0.000 0.555 136 E N 1.138 121.462 120.200 0.207 0.000 2.108 136 E HA -0.191 4.164 4.350 0.007 0.000 0.203 136 E C -1.251 175.406 176.600 0.095 0.000 1.022 136 E CA 1.255 57.715 56.400 0.100 0.000 0.823 136 E CB -1.220 28.528 29.700 0.079 0.000 0.744 136 E HN 0.415 nan 8.360 nan 0.000 0.456 140 I N 5.412 126.107 120.570 0.209 0.000 3.006 140 I HA 0.810 4.985 4.170 0.007 0.000 0.306 140 I C 0.107 176.189 176.117 -0.058 0.000 1.250 140 I CA -0.338 60.992 61.300 0.050 0.000 0.996 140 I CB 2.053 40.068 38.000 0.025 0.000 1.261 140 I HN 0.963 nan 8.210 nan 0.000 0.442 141 L N 3.571 124.708 121.223 -0.144 0.000 4.813 141 L HA -0.281 4.063 4.340 0.007 0.000 0.434 141 L C 1.808 178.506 176.870 -0.288 0.000 1.106 141 L CA 1.797 56.450 54.840 -0.310 0.000 0.991 141 L CB -2.125 39.630 42.059 -0.507 0.000 2.005 141 L HN 0.843 nan 8.230 nan 0.000 0.817 142 K N 0.219 120.559 120.400 -0.100 0.000 2.034 142 K HA -0.286 4.038 4.320 0.007 0.000 0.214 142 K C 1.783 178.362 176.600 -0.035 0.000 1.051 142 K CA 2.227 58.521 56.287 0.011 0.000 0.931 142 K CB 0.034 32.618 32.500 0.140 0.000 0.715 142 K HN 0.433 nan 8.250 nan 0.000 0.446 143 E N 0.519 120.697 120.200 -0.036 0.000 2.038 143 E HA -0.203 4.152 4.350 0.007 0.000 0.195 143 E C 1.779 178.345 176.600 -0.057 0.000 1.000 143 E CA 1.995 58.381 56.400 -0.023 0.000 0.803 143 E CB -0.031 29.656 29.700 -0.021 0.000 0.750 143 E HN 0.330 nan 8.360 nan 0.000 0.448 144 E N 0.195 120.313 120.200 -0.137 0.000 2.070 144 E HA -0.185 4.170 4.350 0.007 0.000 0.197 144 E C 2.002 178.564 176.600 -0.062 0.000 1.004 144 E CA 1.621 57.931 56.400 -0.150 0.000 0.805 144 E CB -0.381 29.071 29.700 -0.413 0.000 0.744 144 E HN 0.527 nan 8.360 nan 0.000 0.451 145 L N -1.750 119.358 121.223 -0.192 0.000 2.592 145 L HA 0.284 4.629 4.340 0.007 0.000 0.227 145 L C 1.306 178.167 176.870 -0.016 0.000 1.127 145 L CA 0.643 55.455 54.840 -0.047 0.000 0.884 145 L CB 0.034 41.994 42.059 -0.166 0.000 1.065 145 L HN -0.027 nan 8.230 nan 0.000 0.457 146 E N 1.144 121.346 120.200 0.003 0.000 2.230 146 E HA -0.130 4.225 4.350 0.007 0.000 0.192 146 E C 1.703 178.355 176.600 0.088 0.000 0.987 146 E CA 0.558 57.021 56.400 0.106 0.000 0.841 146 E CB 0.258 30.029 29.700 0.119 0.000 0.783 146 E HN 0.476 nan 8.360 nan 0.000 0.481 147 K N 0.270 120.712 120.400 0.069 0.000 2.361 147 K HA 0.075 4.399 4.320 0.007 0.000 0.196 147 K C 1.645 178.294 176.600 0.082 0.000 1.039 147 K CA 0.660 56.988 56.287 0.069 0.000 1.001 147 K CB 0.266 32.801 32.500 0.058 0.000 0.795 147 K HN 0.026 nan 8.250 nan 0.000 0.495 148 A N 0.617 123.501 122.820 0.107 0.000 2.115 148 A HA 0.150 4.474 4.320 0.007 0.000 0.211 148 A C 0.699 178.346 177.584 0.105 0.000 1.169 148 A CA 0.234 52.335 52.037 0.107 0.000 0.787 148 A CB 0.224 19.312 19.000 0.147 0.000 0.858 148 A HN 0.134 nan 8.150 nan 0.000 0.474 149 V N -3.392 116.596 119.914 0.122 0.000 3.103 149 V HA 0.577 4.701 4.120 0.007 0.000 0.318 149 V C 1.339 177.509 176.094 0.126 0.000 1.114 149 V CA 0.208 62.591 62.300 0.138 0.000 1.020 149 V CB 0.793 32.722 31.823 0.176 0.000 1.085 149 V HN 0.453 nan 8.190 nan 0.000 0.446 150 T N -1.141 113.487 114.554 0.124 0.000 2.708 150 T HA -0.043 4.311 4.350 0.007 0.000 0.266 150 T C 0.883 175.650 174.700 0.111 0.000 1.037 150 T CA 1.498 63.658 62.100 0.100 0.000 1.146 150 T CB -0.172 68.746 68.868 0.083 0.000 0.865 150 T HN 0.901 nan 8.240 nan 0.000 0.435 151 R N 0.231 120.819 120.500 0.147 0.000 2.548 151 R HA 0.411 4.756 4.340 0.007 0.000 0.280 151 R C -2.145 174.283 176.300 0.212 0.000 1.061 151 R CA -0.706 55.487 56.100 0.155 0.000 0.915 151 R CB 1.326 31.705 30.300 0.132 0.000 1.210 151 R HN 0.484 nan 8.270 nan 0.000 0.442 152 H N 5.082 124.206 119.070 0.090 0.000 2.539 152 H HA 0.421 4.980 4.556 0.006 0.000 0.332 152 H C -0.870 174.500 175.328 0.070 0.000 1.031 152 H CA -0.576 55.523 56.048 0.085 0.000 1.206 152 H CB 0.869 30.676 29.762 0.076 0.000 1.446 152 H HN 0.355 nan 8.280 nan 0.000 0.496 153 I N 6.460 126.777 120.570 -0.421 0.000 2.377 153 I HA 0.282 4.457 4.170 0.007 0.000 0.293 153 I C -0.473 175.349 176.117 -0.491 0.000 0.987 153 I CA -0.903 60.182 61.300 -0.358 0.000 1.185 153 I CB 1.370 39.288 38.000 -0.135 0.000 1.341 153 I HN 0.377 nan 8.210 nan 0.000 0.455 154 V N 5.658 125.373 119.914 -0.332 0.000 2.487 154 V HA 0.414 4.538 4.120 0.007 0.000 0.298 154 V C -0.158 175.847 176.094 -0.148 0.000 1.028 154 V CA -0.634 61.543 62.300 -0.206 0.000 0.860 154 V CB 2.254 34.012 31.823 -0.108 0.000 0.991 154 V HN 0.577 nan 8.190 nan 0.000 0.427 155 E N 5.949 126.050 120.200 -0.165 0.000 2.256 155 E HA 0.311 4.665 4.350 0.007 0.000 0.243 155 E C -2.686 173.810 176.600 -0.173 0.000 0.925 155 E CA -1.899 54.412 56.400 -0.148 0.000 0.748 155 E CB 1.926 31.536 29.700 -0.149 0.000 1.206 155 E HN 0.434 nan 8.360 nan 0.000 0.428 156 P HA 0.126 nan 4.420 nan 0.000 0.286 156 P C -0.004 177.273 177.300 -0.038 0.000 1.321 156 P CA -0.326 62.721 63.100 -0.089 0.000 0.790 156 P CB 0.978 32.653 31.700 -0.041 0.000 0.897 157 V N 7.004 126.902 119.914 -0.027 0.000 2.465 157 V HA 0.244 4.368 4.120 0.007 0.000 0.279 157 V C -1.686 174.554 176.094 0.243 0.000 1.045 157 V CA -2.146 60.194 62.300 0.067 0.000 0.938 157 V CB 1.075 32.900 31.823 0.002 0.000 0.986 157 V HN 0.516 nan 8.190 nan 0.000 0.467 158 P HA 0.063 nan 4.420 nan 0.000 0.267 158 P C -0.397 176.957 177.300 0.090 0.000 1.209 158 P CA -0.028 63.141 63.100 0.114 0.000 0.763 158 P CB 0.909 32.642 31.700 0.055 0.000 0.816 159 L N 4.805 126.011 121.223 -0.028 0.000 2.401 159 L HA 0.173 4.517 4.340 0.007 0.000 0.283 159 L C 0.770 177.539 176.870 -0.167 0.000 1.151 159 L CA -0.370 54.287 54.840 -0.305 0.000 0.942 159 L CB -0.740 41.091 42.059 -0.380 0.000 1.283 159 L HN 0.425 nan 8.230 nan 0.000 0.442 160 N N 6.428 125.054 118.700 -0.123 0.000 2.406 160 N HA 0.119 4.863 4.740 0.007 0.000 0.265 160 N C -1.651 173.823 175.510 -0.061 0.000 1.203 160 N CA -1.226 51.786 53.050 -0.063 0.000 0.945 160 N CB 0.945 39.413 38.487 -0.032 0.000 1.165 160 N HN 0.418 nan 8.380 nan 0.000 0.485 161 P HA 0.022 nan 4.420 nan 0.000 0.249 161 P C -0.496 176.794 177.300 -0.016 0.000 1.241 161 P CA 0.451 63.532 63.100 -0.033 0.000 0.781 161 P CB 0.214 31.892 31.700 -0.035 0.000 1.088 162 N N -0.059 118.633 118.700 -0.013 0.000 2.238 162 N HA 0.109 4.854 4.740 0.007 0.000 0.222 162 N C 0.263 175.772 175.510 -0.000 0.000 1.133 162 N CA 0.151 53.198 53.050 -0.006 0.000 0.854 162 N CB 0.729 39.212 38.487 -0.007 0.000 1.041 162 N HN 0.413 nan 8.380 nan 0.000 0.510 163 Q N 0.638 120.441 119.800 0.004 0.000 2.379 163 Q HA 0.154 4.499 4.340 0.007 0.000 0.278 163 Q C -1.107 174.913 176.000 0.034 0.000 1.068 163 Q CA -0.992 54.819 55.803 0.012 0.000 0.816 163 Q CB 2.183 30.923 28.738 0.004 0.000 1.387 163 Q HN 0.185 nan 8.270 nan 0.000 0.413 164 D N 0.716 121.140 120.400 0.040 0.000 2.419 164 D HA -0.111 4.533 4.640 0.007 0.000 0.236 164 D C 0.466 176.835 176.300 0.115 0.000 1.165 164 D CA -0.033 54.012 54.000 0.074 0.000 0.882 164 D CB 0.728 41.562 40.800 0.057 0.000 1.201 164 D HN 0.499 nan 8.370 nan 0.000 0.443 165 F N 0.866 120.810 119.950 -0.011 0.000 2.250 165 F HA -0.174 4.357 4.527 0.007 0.000 0.301 165 F C 2.044 177.878 175.800 0.056 0.000 1.077 165 F CA 0.716 58.719 58.000 0.005 0.000 1.348 165 F CB -0.343 38.658 39.000 0.002 0.000 1.040 165 F HN 0.375 nan 8.300 nan 0.000 0.509 166 L N 0.572 121.810 121.223 0.026 0.000 2.046 166 L HA -0.095 4.249 4.340 0.007 0.000 0.208 166 L C 2.462 179.294 176.870 -0.063 0.000 1.077 166 L CA 2.155 56.973 54.840 -0.037 0.000 0.747 166 L CB -1.353 40.717 42.059 0.018 0.000 0.896 166 L HN 0.086 nan 8.230 nan 0.000 0.432 167 A N -0.839 121.962 122.820 -0.031 0.000 1.972 167 A HA -0.161 4.163 4.320 0.007 0.000 0.219 167 A C 1.295 178.862 177.584 -0.028 0.000 1.169 167 A CA 1.296 53.321 52.037 -0.021 0.000 0.635 167 A CB -1.041 17.956 19.000 -0.004 0.000 0.810 167 A HN 0.648 nan 8.150 nan 0.000 0.446 171 N N 0.800 119.507 118.700 0.010 0.000 2.188 171 N HA -0.074 4.670 4.740 0.007 0.000 0.184 171 N C 1.575 177.054 175.510 -0.052 0.000 1.018 171 N CA 1.729 54.783 53.050 0.007 0.000 0.858 171 N CB 0.001 38.529 38.487 0.068 0.000 0.989 171 N HN 0.056 nan 8.380 nan 0.000 0.426 172 V N 1.021 120.868 119.914 -0.112 0.000 2.358 172 V HA -0.132 3.993 4.120 0.007 0.000 0.246 172 V C 2.249 178.228 176.094 -0.192 0.000 1.047 172 V CA 1.351 63.486 62.300 -0.275 0.000 1.035 172 V CB -0.618 30.866 31.823 -0.564 0.000 0.658 172 V HN 0.237 nan 8.190 nan 0.000 0.452 173 S N -0.608 115.028 115.700 -0.106 0.000 2.370 173 S HA -0.232 4.242 4.470 0.007 0.000 0.226 173 S C 2.041 176.603 174.600 -0.065 0.000 1.033 173 S CA 1.290 59.450 58.200 -0.067 0.000 1.011 173 S CB -0.297 62.888 63.200 -0.025 0.000 0.852 173 S HN 0.557 nan 8.310 nan 0.000 0.457 174 Q N 0.891 120.657 119.800 -0.056 0.000 2.016 174 Q HA -0.029 4.315 4.340 0.007 0.000 0.200 174 Q C 2.370 178.334 176.000 -0.061 0.000 0.978 174 Q CA 1.261 57.036 55.803 -0.046 0.000 0.833 174 Q CB -0.517 28.202 28.738 -0.031 0.000 0.895 174 Q HN 0.347 nan 8.270 nan 0.000 0.427 175 R N 0.901 121.352 120.500 -0.081 0.000 2.159 175 R HA -0.129 4.216 4.340 0.007 0.000 0.237 175 R C 2.053 178.289 176.300 -0.108 0.000 1.131 175 R CA 0.794 56.839 56.100 -0.093 0.000 0.982 175 R CB -0.598 29.632 30.300 -0.118 0.000 0.868 175 R HN 0.216 nan 8.270 nan 0.000 0.453 176 L N 0.447 121.597 121.223 -0.121 0.000 2.072 176 L HA -0.033 4.312 4.340 0.007 0.000 0.205 176 L C 1.583 178.394 176.870 -0.098 0.000 1.079 176 L CA 1.825 56.592 54.840 -0.123 0.000 0.752 176 L CB -0.270 41.711 42.059 -0.129 0.000 0.906 176 L HN 0.121 nan 8.230 nan 0.000 0.436 177 K N -0.500 119.855 120.400 -0.075 0.000 2.025 177 K HA -0.142 4.183 4.320 0.007 0.000 0.207 177 K C 1.901 178.464 176.600 -0.062 0.000 1.049 177 K CA 1.695 57.946 56.287 -0.060 0.000 0.933 177 K CB -0.315 32.164 32.500 -0.035 0.000 0.714 177 K HN 0.404 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 -0.192 4.162 4.350 0.007 0.000 0.195 178 E C 2.121 178.684 176.600 -0.061 0.000 1.000 178 E CA 0.975 57.347 56.400 -0.047 0.000 0.803 178 E CB 0.011 29.686 29.700 -0.040 0.000 0.750 178 E HN 0.059 nan 8.360 nan 0.000 0.448 179 K N 0.905 121.259 120.400 -0.077 0.000 2.097 179 K HA -0.084 4.240 4.320 0.007 0.000 0.205 179 K C 2.126 178.658 176.600 -0.113 0.000 1.050 179 K CA 0.637 56.873 56.287 -0.085 0.000 0.938 179 K CB -0.372 32.071 32.500 -0.095 0.000 0.718 179 K HN 0.025 nan 8.250 nan 0.000 0.442 180 V N 0.927 120.755 119.914 -0.143 0.000 2.270 180 V HA -0.226 3.898 4.120 0.007 0.000 0.245 180 V C 2.545 178.500 176.094 -0.232 0.000 1.043 180 V CA 1.976 64.151 62.300 -0.209 0.000 1.014 180 V CB -0.477 31.225 31.823 -0.202 0.000 0.645 180 V HN 0.272 nan 8.190 nan 0.000 0.447 181 R N 1.034 121.431 120.500 -0.172 0.000 2.103 181 R HA -0.251 4.093 4.340 0.007 0.000 0.242 181 R C 2.255 178.471 176.300 -0.141 0.000 1.142 181 R CA 2.452 58.457 56.100 -0.158 0.000 0.960 181 R CB -0.697 29.584 30.300 -0.031 0.000 0.858 181 R HN 0.694 nan 8.270 nan 0.000 0.439 182 E N -0.270 119.881 120.200 -0.082 0.000 2.150 182 E HA -0.162 4.192 4.350 0.007 0.000 0.193 182 E C 1.780 178.370 176.600 -0.017 0.000 0.985 182 E CA 1.239 57.618 56.400 -0.034 0.000 0.814 182 E CB -0.076 29.610 29.700 -0.023 0.000 0.752 182 E HN 0.496 nan 8.360 nan 0.000 0.466 183 L N 0.157 121.354 121.223 -0.044 0.000 2.341 183 L HA -0.065 4.279 4.340 0.007 0.000 0.214 183 L C 1.955 178.941 176.870 0.194 0.000 1.115 183 L CA 0.038 54.928 54.840 0.083 0.000 0.820 183 L CB 0.068 42.124 42.059 -0.005 0.000 0.944 183 L HN 0.205 nan 8.230 nan 0.000 0.452 184 L N -0.851 120.297 121.223 -0.124 0.000 2.249 184 L HA -0.031 4.314 4.340 0.007 0.000 0.207 184 L C 2.284 179.054 176.870 -0.166 0.000 1.090 184 L CA 1.303 56.005 54.840 -0.230 0.000 0.802 184 L CB -0.418 41.115 42.059 -0.875 0.000 0.947 184 L HN 0.152 nan 8.230 nan 0.000 0.453 185 E N -1.513 118.614 120.200 -0.122 0.000 2.285 185 E HA -0.089 4.265 4.350 0.007 0.000 0.194 185 E C 1.919 178.589 176.600 0.117 0.000 0.997 185 E CA 0.546 57.042 56.400 0.161 0.000 0.845 185 E CB 0.330 30.134 29.700 0.172 0.000 0.782 185 E HN 0.371 nan 8.360 nan 0.000 0.491 186 S N 0.198 115.949 115.700 0.086 0.000 2.407 186 S HA -0.036 4.439 4.470 0.007 0.000 0.160 186 S C 0.546 175.182 174.600 0.060 0.000 1.066 186 S CA -0.082 58.162 58.200 0.073 0.000 1.501 186 S CB -0.305 62.942 63.200 0.078 0.000 0.675 186 S HN 0.283 nan 8.310 nan 0.000 0.421 187 E N 1.043 121.269 120.200 0.044 0.000 2.421 187 E HA 0.206 4.561 4.350 0.007 0.000 0.253 187 E C -0.993 175.521 176.600 -0.143 0.000 1.277 187 E CA -0.340 55.992 56.400 -0.113 0.000 0.968 187 E CB 0.037 29.557 29.700 -0.299 0.000 1.040 187 E HN 0.425 nan 8.360 nan 0.000 0.512 188 D N -0.153 120.052 120.400 -0.326 0.000 2.248 188 D HA 0.331 4.975 4.640 0.007 0.000 0.246 188 D C -0.998 175.016 176.300 -0.476 0.000 1.027 188 D CA -0.291 53.588 54.000 -0.201 0.000 0.853 188 D CB 0.803 41.552 40.800 -0.085 0.000 1.243 188 D HN 0.359 nan 8.370 nan 0.000 0.462 189 W N 0.145 121.436 121.300 -0.015 0.000 2.799 189 W HA 0.325 4.988 4.660 0.006 0.000 0.349 189 W C 0.916 177.426 176.519 -0.014 0.000 1.100 189 W CA -0.653 56.679 57.345 -0.022 0.000 1.174 189 W CB 1.122 30.558 29.460 -0.039 0.000 1.427 189 W HN 0.186 nan 8.180 nan 0.000 0.547 190 D N 0.412 120.938 120.400 0.209 0.000 2.338 190 D HA 0.142 4.786 4.640 0.007 0.000 0.208 190 D C -0.375 175.988 176.300 0.105 0.000 0.997 190 D CA 0.718 54.795 54.000 0.128 0.000 0.880 190 D CB 1.066 41.925 40.800 0.099 0.000 0.980 190 D HN 0.138 nan 8.370 nan 0.000 0.509 191 L N 0.022 121.296 121.223 0.085 0.000 2.582 191 L HA 0.435 4.779 4.340 0.007 0.000 0.257 191 L C -2.079 174.762 176.870 -0.048 0.000 0.974 191 L CA -0.840 53.972 54.840 -0.046 0.000 0.851 191 L CB 2.434 44.313 42.059 -0.299 0.000 1.424 191 L HN -0.274 nan 8.230 nan 0.000 0.412 192 V N 4.169 124.048 119.914 -0.057 0.000 2.638 192 V HA 0.723 4.847 4.120 0.007 0.000 0.306 192 V C -1.358 174.780 176.094 0.074 0.000 1.052 192 V CA -0.277 61.991 62.300 -0.054 0.000 0.885 192 V CB 1.593 33.342 31.823 -0.124 0.000 0.999 192 V HN 0.817 nan 8.190 nan 0.000 0.424 196 G N 6.008 114.894 108.800 0.144 0.000 2.342 196 G HA2 0.634 4.598 3.960 0.007 0.000 0.297 196 G HA3 0.634 4.598 3.960 0.007 0.000 0.297 196 G C -3.487 171.524 174.900 0.184 0.000 1.313 196 G CA -0.201 44.988 45.100 0.148 0.000 0.830 196 G HN 0.719 nan 8.290 nan 0.000 0.506 197 P HA 0.060 nan 4.420 nan 0.000 0.266 197 P C 1.142 178.508 177.300 0.110 0.000 1.193 197 P CA 0.014 63.186 63.100 0.120 0.000 0.770 197 P CB 1.413 33.165 31.700 0.086 0.000 0.836 198 V N 2.787 122.761 119.914 0.100 0.000 3.026 198 V HA -0.107 4.017 4.120 0.007 0.000 0.265 198 V C 2.103 178.205 176.094 0.014 0.000 1.121 198 V CA 2.522 64.844 62.300 0.038 0.000 1.142 198 V CB -1.250 30.589 31.823 0.028 0.000 0.730 198 V HN 0.788 nan 8.190 nan 0.000 0.503 199 G N -1.280 107.539 108.800 0.032 0.000 2.551 199 G HA2 -0.109 3.856 3.960 0.007 0.000 0.216 199 G HA3 -0.109 3.856 3.960 0.007 0.000 0.216 199 G C 1.205 176.122 174.900 0.028 0.000 1.137 199 G CA 0.696 45.811 45.100 0.024 0.000 0.798 199 G HN 0.557 nan 8.290 nan 0.000 0.536 200 D N 0.153 120.576 120.400 0.039 0.000 2.301 200 D HA -0.007 4.637 4.640 0.007 0.000 0.206 200 D C 2.492 178.801 176.300 0.015 0.000 0.979 200 D CA 0.315 54.332 54.000 0.029 0.000 0.874 200 D CB 0.101 40.928 40.800 0.044 0.000 0.968 200 D HN 0.328 nan 8.370 nan 0.000 0.510 201 Q N 0.759 120.564 119.800 0.008 0.000 2.167 201 Q HA -0.086 4.259 4.340 0.007 0.000 0.202 201 Q C 1.927 177.943 176.000 0.027 0.000 0.970 201 Q CA 0.881 56.677 55.803 -0.013 0.000 0.855 201 Q CB 0.164 28.859 28.738 -0.072 0.000 0.911 201 Q HN 0.245 nan 8.270 nan 0.000 0.438 202 K N 0.714 121.125 120.400 0.019 0.000 2.007 202 K HA -0.130 4.194 4.320 0.007 0.000 0.206 202 K C 2.132 178.804 176.600 0.121 0.000 1.047 202 K CA 1.072 57.390 56.287 0.051 0.000 0.937 202 K CB -0.045 32.463 32.500 0.013 0.000 0.718 202 K HN 0.201 nan 8.250 nan 0.000 0.438 203 Q N 0.473 120.313 119.800 0.066 0.000 2.181 203 Q HA -0.137 4.208 4.340 0.007 0.000 0.205 203 Q C 2.090 178.117 176.000 0.045 0.000 0.980 203 Q CA 1.226 57.060 55.803 0.052 0.000 0.862 203 Q CB -0.013 28.738 28.738 0.021 0.000 0.905 203 Q HN 0.110 nan 8.270 nan 0.000 0.429 204 V N 0.201 120.139 119.914 0.040 0.000 2.719 204 V HA -0.177 3.947 4.120 0.007 0.000 0.252 204 V C 1.718 177.834 176.094 0.037 0.000 1.065 204 V CA 1.186 63.490 62.300 0.006 0.000 1.086 204 V CB -0.458 31.351 31.823 -0.024 0.000 0.700 204 V HN 0.326 nan 8.190 nan 0.000 0.467 205 F N 1.393 121.317 119.950 -0.043 0.000 2.259 205 F HA -0.092 4.439 4.527 0.007 0.000 0.298 205 F C 2.341 178.137 175.800 -0.006 0.000 1.088 205 F CA 1.382 59.364 58.000 -0.030 0.000 1.358 205 F CB 0.025 39.006 39.000 -0.031 0.000 1.040 205 F HN 0.132 nan 8.300 nan 0.000 0.505 206 E N 0.451 120.665 120.200 0.023 0.000 2.077 206 E HA -0.146 4.208 4.350 0.007 0.000 0.193 206 E C 2.546 179.086 176.600 -0.099 0.000 0.989 206 E CA 1.414 57.783 56.400 -0.052 0.000 0.800 206 E CB -1.016 28.716 29.700 0.054 0.000 0.746 206 E HN 0.383 nan 8.360 nan 0.000 0.452 207 V N 1.113 120.996 119.914 -0.052 0.000 2.515 207 V HA -0.165 3.960 4.120 0.007 0.000 0.250 207 V C 2.474 178.575 176.094 0.010 0.000 1.058 207 V CA 1.076 63.377 62.300 0.001 0.000 1.064 207 V CB -0.329 31.470 31.823 -0.039 0.000 0.675 207 V HN 0.054 nan 8.190 nan 0.000 0.461 208 V N 1.160 121.000 119.914 -0.123 0.000 2.407 208 V HA -0.200 3.925 4.120 0.007 0.000 0.245 208 V C 2.410 178.416 176.094 -0.148 0.000 1.041 208 V CA 2.034 64.256 62.300 -0.130 0.000 1.040 208 V CB -0.775 30.944 31.823 -0.174 0.000 0.671 208 V HN 0.754 nan 8.190 nan 0.000 0.455 209 K N 1.051 121.218 120.400 -0.388 0.000 2.360 209 K HA -0.206 4.118 4.320 0.007 0.000 0.201 209 K C 1.764 178.275 176.600 -0.148 0.000 1.046 209 K CA 1.870 57.941 56.287 -0.360 0.000 0.945 209 K CB -0.237 31.899 32.500 -0.606 0.000 0.750 209 K HN 0.430 nan 8.250 nan 0.000 0.464 210 E N 0.331 120.490 120.200 -0.067 0.000 2.152 210 E HA -0.131 4.223 4.350 0.007 0.000 0.192 210 E C 0.653 177.162 176.600 -0.151 0.000 0.983 210 E CA 1.069 57.430 56.400 -0.065 0.000 0.818 210 E CB 0.011 29.729 29.700 0.031 0.000 0.758 210 E HN 0.552 nan 8.360 nan 0.000 0.467 211 Y N -1.277 118.980 120.300 -0.071 0.000 2.458 211 Y HA 0.350 4.905 4.550 0.008 0.000 0.256 211 Y C 1.359 177.246 175.900 -0.021 0.000 1.159 211 Y CA 0.247 58.329 58.100 -0.031 0.000 1.261 211 Y CB 0.969 39.425 38.460 -0.006 0.000 1.119 211 Y HN 0.138 nan 8.280 nan 0.000 0.524 212 G N 0.528 109.369 108.800 0.069 0.000 2.147 212 G HA2 -0.251 3.714 3.960 0.007 0.000 0.244 212 G HA3 -0.251 3.714 3.960 0.007 0.000 0.244 212 G C -0.294 174.643 174.900 0.062 0.000 1.005 212 G CA 0.250 45.375 45.100 0.042 0.000 0.713 212 G HN 0.124 nan 8.290 nan 0.000 0.515 213 V N 2.583 122.538 119.914 0.070 0.000 2.407 213 V HA 0.500 4.624 4.120 0.007 0.000 0.278 213 V C -0.475 175.639 176.094 0.032 0.000 1.037 213 V CA -1.198 61.142 62.300 0.066 0.000 0.900 213 V CB 1.478 33.345 31.823 0.073 0.000 0.983 213 V HN 0.303 nan 8.190 nan 0.000 0.459 217 E N -0.858 119.375 120.200 0.055 0.000 2.476 217 E HA 0.563 4.918 4.350 0.007 0.000 0.246 217 E C -1.247 175.306 176.600 -0.077 0.000 0.872 217 E CA -0.845 55.466 56.400 -0.148 0.000 0.867 217 E CB 1.299 30.865 29.700 -0.223 0.000 1.533 217 E HN 0.627 nan 8.360 nan 0.000 0.399 218 H N 0.000 119.029 119.070 -0.068 0.000 2.539 218 H HA 0.000 4.560 4.556 0.007 0.000 0.296 218 H CA 0.000 56.049 56.048 0.001 0.000 1.023 218 H CB 0.000 29.733 29.762 -0.049 0.000 1.292 218 H HN 0.000 nan 8.280 nan 0.000 0.496