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 1qoh_1_A DATA FIRST_RESID 101 DATA SEQUENCE AXDcAKGKIE FSKYNEDNTF TVKVSGREYW TNRWNLQPLL QSAQLTGMTV DATA SEQUENCE TIISNTcSSG SGFAEVQFN 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 101 A HA 0.000 nan 4.320 nan 0.000 0.000 101 A C 0.000 177.526 177.584 -0.096 0.000 0.000 101 A CA 0.000 51.998 52.037 -0.064 0.000 0.000 101 A CB 0.000 18.970 19.000 -0.050 0.000 0.000 104 c N 1.038 119.513 118.600 -0.208 0.000 2.466 104 c HA 0.533 5.103 4.570 -0.000 0.000 0.278 104 c C 1.219 175.217 174.090 -0.154 0.000 1.288 104 c CA 0.794 57.010 56.329 -0.188 0.000 1.722 104 c CB -0.624 41.687 42.510 -0.331 0.000 2.017 104 c HN 0.688 nan 8.230 nan 0.000 0.488 105 A N -0.506 122.158 122.820 -0.260 0.000 2.606 105 A HA 0.731 5.051 4.320 -0.000 0.000 0.293 105 A C -1.032 176.437 177.584 -0.191 0.000 1.082 105 A CA -0.456 51.481 52.037 -0.165 0.000 0.685 105 A CB 1.142 20.086 19.000 -0.094 0.000 1.284 105 A HN 0.305 nan 8.150 nan 0.000 0.408 106 K N 0.705 121.030 120.400 -0.125 0.000 2.581 106 K HA 0.608 4.927 4.320 -0.000 0.000 0.249 106 K C -0.271 176.278 176.600 -0.084 0.000 0.966 106 K CA 0.307 56.522 56.287 -0.121 0.000 0.811 106 K CB 1.794 34.233 32.500 -0.102 0.000 1.223 106 K HN 2.065 nan 8.250 nan 0.000 0.438 107 G N 2.324 111.073 108.800 -0.084 0.000 2.344 107 G HA2 0.097 4.057 3.960 -0.000 0.000 0.282 107 G HA3 0.097 4.057 3.960 -0.000 0.000 0.282 107 G C -1.679 173.195 174.900 -0.043 0.000 1.281 107 G CA -0.900 44.169 45.100 -0.052 0.000 0.877 107 G HN 0.329 nan 8.290 nan 0.000 0.494 108 K N -0.084 120.303 120.400 -0.021 0.000 2.126 108 K HA 0.513 4.833 4.320 -0.000 0.000 0.257 108 K C 0.217 176.809 176.600 -0.013 0.000 1.007 108 K CA -0.466 55.819 56.287 -0.002 0.000 0.928 108 K CB 1.137 33.646 32.500 0.014 0.000 1.013 108 K HN 0.441 nan 8.250 nan 0.000 0.473 109 I N 1.879 122.453 120.570 0.008 0.000 2.352 109 I HA -0.004 4.166 4.170 -0.000 0.000 0.290 109 I C 1.785 177.905 176.117 0.006 0.000 1.036 109 I CA 0.102 61.398 61.300 -0.007 0.000 1.336 109 I CB 0.829 38.856 38.000 0.045 0.000 1.407 109 I HN 0.681 nan 8.210 nan 0.000 0.497 110 E N 6.396 126.570 120.200 -0.043 0.000 2.076 110 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 110 E C -0.359 176.323 176.600 0.137 0.000 0.979 110 E CA 0.997 57.408 56.400 0.020 0.000 0.807 110 E CB 0.443 30.133 29.700 -0.017 0.000 0.761 110 E HN 0.539 nan 8.360 nan 0.000 0.454 111 F N -1.383 118.585 119.950 0.031 0.000 2.741 111 F HA 0.513 5.039 4.527 -0.000 0.000 0.311 111 F C -1.286 174.519 175.800 0.008 0.000 1.149 111 F CA -1.146 56.869 58.000 0.025 0.000 0.930 111 F CB 0.920 39.926 39.000 0.010 0.000 1.312 111 F HN -0.170 nan 8.300 nan 0.000 0.450 112 S N 1.016 116.925 115.700 0.349 0.000 2.599 112 S HA 0.804 5.274 4.470 -0.000 0.000 0.287 112 S C -1.562 173.070 174.600 0.054 0.000 1.105 112 S CA -0.910 57.320 58.200 0.050 0.000 0.899 112 S CB 2.369 65.577 63.200 0.013 0.000 1.100 112 S HN 1.069 nan 8.310 nan 0.000 0.482 113 K N 0.788 121.010 120.400 -0.297 0.000 2.535 113 K HA 0.362 4.682 4.320 -0.000 0.000 0.251 113 K C -2.248 174.205 176.600 -0.246 0.000 0.942 113 K CA -0.651 55.562 56.287 -0.124 0.000 0.798 113 K CB 1.740 34.281 32.500 0.069 0.000 1.267 113 K HN 0.773 nan 8.250 nan 0.000 0.434 114 Y N 4.230 124.497 120.300 -0.055 0.000 2.327 114 Y HA 0.349 4.898 4.550 -0.000 0.000 0.336 114 Y C -0.628 175.330 175.900 0.096 0.000 1.035 114 Y CA -0.249 57.945 58.100 0.157 0.000 1.165 114 Y CB 0.795 39.426 38.460 0.286 0.000 1.181 114 Y HN 0.550 nan 8.280 nan 0.000 0.494 115 N N 4.814 123.388 118.700 -0.209 0.000 2.466 115 N HA 0.059 4.799 4.740 -0.000 0.000 0.294 115 N C 0.721 176.167 175.510 -0.107 0.000 1.129 115 N CA -0.408 52.580 53.050 -0.104 0.000 0.931 115 N CB 1.425 39.841 38.487 -0.119 0.000 1.193 115 N HN 0.882 nan 8.380 nan 0.000 0.500 116 E N 0.519 120.724 120.200 0.008 0.000 2.209 116 E HA -0.227 4.122 4.350 -0.000 0.000 0.196 116 E C -0.092 176.511 176.600 0.006 0.000 0.993 116 E CA 1.400 57.829 56.400 0.049 0.000 0.819 116 E CB 0.107 29.827 29.700 0.035 0.000 0.745 116 E HN 0.572 nan 8.360 nan 0.000 0.477 117 D N -0.664 119.702 120.400 -0.057 0.000 2.319 117 D HA -0.059 4.581 4.640 -0.000 0.000 0.230 117 D C -0.037 176.232 176.300 -0.053 0.000 1.094 117 D CA 0.024 53.992 54.000 -0.054 0.000 0.856 117 D CB -0.123 40.621 40.800 -0.093 0.000 0.915 117 D HN 0.101 nan 8.370 nan 0.000 0.517 118 N N -0.487 118.137 118.700 -0.127 0.000 2.850 118 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 118 N C -0.252 175.185 175.510 -0.122 0.000 1.060 118 N CA 1.356 54.297 53.050 -0.182 0.000 0.825 118 N CB -2.108 36.406 38.487 0.046 0.000 1.132 118 N HN 0.632 nan 8.380 nan 0.000 0.564 119 T N -2.490 111.999 114.554 -0.108 0.000 2.862 119 T HA 0.679 5.029 4.350 -0.000 0.000 0.276 119 T C -0.194 174.561 174.700 0.091 0.000 0.974 119 T CA -0.633 61.508 62.100 0.068 0.000 0.966 119 T CB 1.875 70.799 68.868 0.094 0.000 1.072 119 T HN 0.120 nan 8.240 nan 0.000 0.538 120 F N 0.160 120.151 119.950 0.068 0.000 2.547 120 F HA 0.553 5.080 4.527 -0.000 0.000 0.316 120 F C -0.551 175.394 175.800 0.241 0.000 1.121 120 F CA -0.445 57.622 58.000 0.111 0.000 0.911 120 F CB 2.231 41.312 39.000 0.136 0.000 1.179 120 F HN 0.734 nan 8.300 nan 0.000 0.443 121 T N 5.455 119.934 114.554 -0.125 0.000 2.823 121 T HA 0.660 5.009 4.350 -0.000 0.000 0.279 121 T C -0.985 173.653 174.700 -0.102 0.000 0.998 121 T CA -0.593 61.538 62.100 0.050 0.000 0.994 121 T CB 1.447 70.368 68.868 0.089 0.000 0.960 121 T HN 0.551 nan 8.240 nan 0.000 0.448 122 V N 0.650 120.581 119.914 0.029 0.000 2.789 122 V HA 0.735 4.854 4.120 -0.000 0.000 0.311 122 V C -0.695 175.257 176.094 -0.237 0.000 1.073 122 V CA -1.204 61.034 62.300 -0.103 0.000 0.921 122 V CB 1.952 33.807 31.823 0.053 0.000 1.009 122 V HN 0.801 nan 8.190 nan 0.000 0.426 123 K N 2.851 122.943 120.400 -0.515 0.000 2.293 123 K HA 0.772 5.092 4.320 -0.000 0.000 0.267 123 K C -1.594 174.864 176.600 -0.236 0.000 1.010 123 K CA -0.515 55.480 56.287 -0.486 0.000 0.875 123 K CB 1.733 33.664 32.500 -0.948 0.000 1.106 123 K HN 0.759 nan 8.250 nan 0.000 0.450 124 V N 3.039 122.899 119.914 -0.091 0.000 2.577 124 V HA 0.203 4.323 4.120 -0.000 0.000 0.303 124 V C -0.145 175.943 176.094 -0.010 0.000 1.042 124 V CA -0.861 61.406 62.300 -0.054 0.000 0.872 124 V CB 1.589 33.364 31.823 -0.080 0.000 0.998 124 V HN 0.984 nan 8.190 nan 0.000 0.423 125 S N 3.493 119.178 115.700 -0.025 0.000 3.706 125 S HA -0.188 4.282 4.470 -0.000 0.000 0.363 125 S C 1.444 176.038 174.600 -0.009 0.000 0.999 125 S CA 1.393 59.586 58.200 -0.011 0.000 1.143 125 S CB -1.308 61.889 63.200 -0.004 0.000 0.902 125 S HN 2.359 nan 8.310 nan 0.000 0.476 126 G N -0.051 108.735 108.800 -0.023 0.000 2.196 126 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.268 126 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.268 126 G C -0.027 174.840 174.900 -0.055 0.000 0.975 126 G CA 0.835 45.920 45.100 -0.025 0.000 0.648 126 G HN 0.751 nan 8.290 nan 0.000 0.538 127 R N 0.284 120.737 120.500 -0.079 0.000 2.637 127 R HA 0.537 4.876 4.340 -0.000 0.000 0.291 127 R C -0.441 175.659 176.300 -0.333 0.000 0.963 127 R CA -0.728 55.250 56.100 -0.203 0.000 0.901 127 R CB 1.475 31.650 30.300 -0.207 0.000 1.160 127 R HN 0.371 nan 8.270 nan 0.000 0.457 128 E N 2.038 121.985 120.200 -0.422 0.000 2.216 128 E HA 0.292 4.642 4.350 -0.000 0.000 0.279 128 E C -1.156 175.138 176.600 -0.509 0.000 0.997 128 E CA -0.384 55.819 56.400 -0.327 0.000 0.817 128 E CB 1.357 30.983 29.700 -0.123 0.000 1.096 128 E HN 0.368 nan 8.360 nan 0.000 0.393 129 Y N 1.448 121.763 120.300 0.026 0.000 2.524 129 Y HA 0.413 4.963 4.550 -0.000 0.000 0.347 129 Y C -0.446 175.664 175.900 0.351 0.000 1.005 129 Y CA -1.075 57.093 58.100 0.113 0.000 1.025 129 Y CB 1.361 39.757 38.460 -0.106 0.000 1.275 129 Y HN 0.521 nan 8.280 nan 0.000 0.460 130 W N 0.255 121.826 121.300 0.451 0.000 2.902 130 W HA 0.836 5.496 4.660 -0.001 0.000 0.346 130 W C -1.605 174.935 176.519 0.036 0.000 1.139 130 W CA -1.185 56.320 57.345 0.267 0.000 1.139 130 W CB 1.533 31.056 29.460 0.105 0.000 1.439 130 W HN 0.569 nan 8.180 nan 0.000 0.558 131 T N 0.691 115.276 114.554 0.050 0.000 2.923 131 T HA 0.225 4.575 4.350 -0.000 0.000 0.311 131 T C -0.172 174.551 174.700 0.038 0.000 1.183 131 T CA -0.473 61.385 62.100 -0.403 0.000 1.020 131 T CB 0.997 69.292 68.868 -0.955 0.000 1.165 131 T HN 0.502 nan 8.240 nan 0.000 0.482 132 N N 1.670 120.350 118.700 -0.033 0.000 2.214 132 N HA 0.150 4.890 4.740 -0.000 0.000 0.214 132 N C -0.067 175.291 175.510 -0.253 0.000 1.132 132 N CA -0.451 52.625 53.050 0.043 0.000 0.856 132 N CB 0.276 38.866 38.487 0.171 0.000 1.020 132 N HN 0.202 nan 8.380 nan 0.000 0.509 133 R N 1.675 121.930 120.500 -0.407 0.000 2.272 133 R HA 0.078 4.418 4.340 -0.000 0.000 0.334 133 R C 0.582 176.533 176.300 -0.581 0.000 1.117 133 R CA -0.370 55.315 56.100 -0.692 0.000 0.966 133 R CB -0.417 29.590 30.300 -0.488 0.000 1.049 133 R HN 0.506 nan 8.270 nan 0.000 0.477 134 W N 2.159 123.449 121.300 -0.017 0.000 2.595 134 W HA -0.051 4.608 4.660 -0.000 0.000 0.257 134 W C 0.238 176.732 176.519 -0.042 0.000 1.267 134 W CA -0.205 57.128 57.345 -0.019 0.000 1.300 134 W CB -0.683 28.789 29.460 0.020 0.000 1.120 134 W HN 0.371 nan 8.180 nan 0.000 0.618 135 N N 2.009 120.708 118.700 -0.003 0.000 2.223 135 N HA -0.126 4.613 4.740 -0.000 0.000 0.185 135 N C 1.869 177.373 175.510 -0.010 0.000 1.016 135 N CA 1.409 54.502 53.050 0.072 0.000 0.863 135 N CB -0.815 37.646 38.487 -0.043 0.000 0.983 135 N HN 0.131 nan 8.380 nan 0.000 0.429 136 L N 0.582 121.758 121.223 -0.078 0.000 2.376 136 L HA -0.104 4.236 4.340 -0.000 0.000 0.219 136 L C 2.130 178.942 176.870 -0.097 0.000 1.133 136 L CA 0.728 55.552 54.840 -0.026 0.000 0.816 136 L CB -0.315 41.741 42.059 -0.005 0.000 0.933 136 L HN 0.281 nan 8.230 nan 0.000 0.449 137 Q N 0.351 120.020 119.800 -0.218 0.000 2.014 137 Q HA -0.203 4.137 4.340 -0.000 0.000 0.207 137 Q C -0.434 175.351 176.000 -0.358 0.000 0.993 137 Q CA 2.030 57.487 55.803 -0.578 0.000 0.850 137 Q CB -1.093 27.389 28.738 -0.425 0.000 0.916 137 Q HN 0.433 nan 8.270 nan 0.000 0.417 138 P HA -0.150 nan 4.420 nan 0.000 0.217 138 P C 1.301 178.570 177.300 -0.051 0.000 1.151 138 P CA 1.253 64.312 63.100 -0.069 0.000 0.828 138 P CB -0.093 31.587 31.700 -0.032 0.000 0.788 139 L N -1.056 120.131 121.223 -0.061 0.000 2.046 139 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 139 L C 2.862 179.753 176.870 0.035 0.000 1.077 139 L CA 1.289 56.063 54.840 -0.110 0.000 0.747 139 L CB -1.090 40.864 42.059 -0.176 0.000 0.896 139 L HN -0.095 nan 8.230 nan 0.000 0.432 140 L N -0.570 120.752 121.223 0.164 0.000 2.056 140 L HA -0.219 4.121 4.340 -0.000 0.000 0.207 140 L C 2.753 179.786 176.870 0.272 0.000 1.078 140 L CA 1.221 56.255 54.840 0.323 0.000 0.749 140 L CB -0.487 41.812 42.059 0.401 0.000 0.901 140 L HN 0.371 nan 8.230 nan 0.000 0.433 141 Q N -0.220 119.696 119.800 0.193 0.000 2.124 141 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 141 Q C 2.251 178.334 176.000 0.139 0.000 0.977 141 Q CA 1.884 57.815 55.803 0.213 0.000 0.850 141 Q CB 0.118 28.965 28.738 0.182 0.000 0.901 141 Q HN 0.432 nan 8.270 nan 0.000 0.429 142 S N 0.545 116.293 115.700 0.080 0.000 2.368 142 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 142 S C 2.005 176.647 174.600 0.071 0.000 1.030 142 S CA 0.964 59.192 58.200 0.046 0.000 0.999 142 S CB -0.359 62.831 63.200 -0.016 0.000 0.844 142 S HN 0.578 nan 8.310 nan 0.000 0.459 143 A N 1.468 124.356 122.820 0.112 0.000 1.908 143 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 143 A C 2.142 179.814 177.584 0.146 0.000 1.181 143 A CA 1.890 54.031 52.037 0.174 0.000 0.627 143 A CB -0.757 18.459 19.000 0.360 0.000 0.818 143 A HN 0.599 nan 8.150 nan 0.000 0.445 144 Q N -0.338 119.556 119.800 0.156 0.000 2.020 144 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 144 Q C 1.991 178.054 176.000 0.105 0.000 0.982 144 Q CA 1.610 57.493 55.803 0.133 0.000 0.838 144 Q CB -0.292 28.546 28.738 0.166 0.000 0.899 144 Q HN 0.632 nan 8.270 nan 0.000 0.423 145 L N 0.590 121.872 121.223 0.099 0.000 2.079 145 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 145 L C 2.491 179.398 176.870 0.061 0.000 1.081 145 L CA 1.791 56.677 54.840 0.076 0.000 0.752 145 L CB -0.486 41.614 42.059 0.067 0.000 0.896 145 L HN 0.488 nan 8.230 nan 0.000 0.433 146 T N -4.272 110.318 114.554 0.059 0.000 3.081 146 T HA 0.249 4.598 4.350 -0.000 0.000 0.250 146 T C 1.344 176.073 174.700 0.050 0.000 1.100 146 T CA 0.336 62.465 62.100 0.048 0.000 1.038 146 T CB 0.481 69.374 68.868 0.041 0.000 0.962 146 T HN 0.427 nan 8.240 nan 0.000 0.516 147 G N 2.114 110.950 108.800 0.060 0.000 2.198 147 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 147 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 147 G C 0.012 174.945 174.900 0.055 0.000 1.042 147 G CA 0.156 45.288 45.100 0.054 0.000 0.791 147 G HN 0.579 nan 8.290 nan 0.000 0.502 148 M N 0.280 119.926 119.600 0.077 0.000 2.232 148 M HA 0.269 4.749 4.480 -0.000 0.000 0.321 148 M C 0.868 177.207 176.300 0.066 0.000 1.101 148 M CA 0.543 55.894 55.300 0.086 0.000 1.181 148 M CB 0.323 33.012 32.600 0.149 0.000 1.432 148 M HN 0.114 nan 8.290 nan 0.000 0.457 149 T N 2.064 116.644 114.554 0.043 0.000 2.749 149 T HA 0.408 4.758 4.350 -0.000 0.000 0.295 149 T C -0.213 174.465 174.700 -0.036 0.000 0.936 149 T CA -0.532 61.568 62.100 -0.001 0.000 1.060 149 T CB 0.519 69.380 68.868 -0.012 0.000 0.904 149 T HN 0.342 nan 8.240 nan 0.000 0.500 150 V N 3.498 123.353 119.914 -0.097 0.000 2.732 150 V HA 0.588 4.708 4.120 -0.000 0.000 0.310 150 V C 0.287 176.226 176.094 -0.258 0.000 1.053 150 V CA -0.653 61.507 62.300 -0.233 0.000 0.957 150 V CB 2.220 33.903 31.823 -0.233 0.000 1.018 150 V HN 0.924 nan 8.190 nan 0.000 0.452 151 T N 4.896 119.246 114.554 -0.341 0.000 2.930 151 T HA 0.458 4.808 4.350 -0.000 0.000 0.313 151 T C -0.514 173.946 174.700 -0.399 0.000 1.019 151 T CA -0.270 61.647 62.100 -0.304 0.000 1.004 151 T CB 0.532 69.267 68.868 -0.223 0.000 0.987 151 T HN 0.277 nan 8.240 nan 0.000 0.456 152 I N 4.413 124.680 120.570 -0.506 0.000 2.452 152 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 152 I C 0.266 176.083 176.117 -0.501 0.000 1.079 152 I CA -0.417 60.458 61.300 -0.709 0.000 1.387 152 I CB 0.156 37.462 38.000 -1.157 0.000 1.404 152 I HN 0.598 nan 8.210 nan 0.000 0.522 153 I N 5.467 125.830 120.570 -0.346 0.000 2.406 153 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 153 I C 0.236 176.266 176.117 -0.145 0.000 0.999 153 I CA -0.085 61.087 61.300 -0.212 0.000 1.124 153 I CB 1.835 39.749 38.000 -0.144 0.000 1.289 153 I HN 0.610 nan 8.210 nan 0.000 0.441 154 S N 3.608 119.228 115.700 -0.134 0.000 2.636 154 S HA 0.358 4.828 4.470 -0.000 0.000 0.268 154 S C -0.025 174.540 174.600 -0.058 0.000 1.159 154 S CA -0.668 57.484 58.200 -0.080 0.000 0.815 154 S CB 1.557 64.716 63.200 -0.068 0.000 1.130 154 S HN 0.716 nan 8.310 nan 0.000 0.471 155 N N -0.139 118.539 118.700 -0.037 0.000 2.395 155 N HA 0.073 4.813 4.740 -0.000 0.000 0.175 155 N C -0.226 175.281 175.510 -0.006 0.000 1.029 155 N CA 0.852 53.888 53.050 -0.023 0.000 0.897 155 N CB 0.272 38.747 38.487 -0.019 0.000 0.991 155 N HN 0.683 nan 8.380 nan 0.000 0.441 156 T N -2.037 112.522 114.554 0.007 0.000 2.791 156 T HA 0.357 4.707 4.350 -0.000 0.000 0.288 156 T C 0.249 174.995 174.700 0.077 0.000 0.999 156 T CA -0.817 61.305 62.100 0.036 0.000 0.952 156 T CB 1.205 70.099 68.868 0.043 0.000 0.938 156 T HN 0.019 nan 8.240 nan 0.000 0.444 157 c N 2.895 121.546 118.600 0.085 0.000 2.906 157 c HA 0.318 4.888 4.570 -0.000 0.000 0.274 157 c C 1.497 175.710 174.090 0.204 0.000 1.257 157 c CA -0.469 55.958 56.329 0.164 0.000 1.695 157 c CB -1.652 40.901 42.510 0.073 0.000 1.958 157 c HN 0.998 nan 8.230 nan 0.000 0.619 158 S N 0.721 116.482 115.700 0.102 0.000 2.564 158 S HA 0.264 4.734 4.470 -0.000 0.000 0.278 158 S C 0.107 174.661 174.600 -0.077 0.000 1.333 158 S CA -0.101 58.113 58.200 0.023 0.000 1.048 158 S CB 0.816 64.027 63.200 0.019 0.000 0.900 158 S HN 0.405 nan 8.310 nan 0.000 0.505 159 S N 2.004 117.600 115.700 -0.173 0.000 2.573 159 S HA 0.390 4.860 4.470 -0.000 0.000 0.297 159 S C 1.533 176.028 174.600 -0.174 0.000 1.280 159 S CA 0.820 58.826 58.200 -0.324 0.000 1.061 159 S CB -0.829 62.243 63.200 -0.213 0.000 0.812 159 S HN 2.217 nan 8.310 nan 0.000 0.500 160 G N 3.267 111.962 108.800 -0.175 0.000 2.176 160 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.232 160 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.232 160 G C 0.192 175.256 174.900 0.273 0.000 0.986 160 G CA 0.170 45.316 45.100 0.077 0.000 0.643 160 G HN 0.911 nan 8.290 nan 0.000 0.522 161 S N 0.039 115.819 115.700 0.133 0.000 2.632 161 S HA 0.647 5.117 4.470 -0.000 0.000 0.267 161 S C 0.908 175.406 174.600 -0.171 0.000 1.276 161 S CA 0.117 58.408 58.200 0.152 0.000 0.998 161 S CB 1.531 64.818 63.200 0.146 0.000 0.953 161 S HN 1.232 nan 8.310 nan 0.000 0.547 162 G N 0.261 108.741 108.800 -0.533 0.000 2.451 162 G HA2 0.649 4.609 3.960 -0.000 0.000 0.303 162 G HA3 0.649 4.609 3.960 -0.000 0.000 0.303 162 G C -0.919 173.717 174.900 -0.440 0.000 1.166 162 G CA -0.610 43.711 45.100 -1.299 0.000 0.884 162 G HN 0.576 nan 8.290 nan 0.000 0.514 163 F N -1.838 117.768 119.950 -0.574 0.000 2.645 163 F HA 0.743 5.270 4.527 -0.000 0.000 0.310 163 F C 0.003 175.630 175.800 -0.287 0.000 1.102 163 F CA -1.121 56.673 58.000 -0.343 0.000 0.952 163 F CB 1.919 40.735 39.000 -0.306 0.000 1.326 163 F HN 0.682 nan 8.300 nan 0.000 0.456 164 A N 1.021 123.709 122.820 -0.220 0.000 2.674 164 A HA 0.438 4.758 4.320 -0.000 0.000 0.274 164 A C -0.542 176.990 177.584 -0.087 0.000 1.065 164 A CA -0.037 51.832 52.037 -0.281 0.000 0.978 164 A CB -0.188 18.665 19.000 -0.244 0.000 1.242 164 A HN 0.790 nan 8.150 nan 0.000 0.583 165 E N -0.234 120.008 120.200 0.070 0.000 2.275 165 E HA 0.568 4.918 4.350 -0.000 0.000 0.270 165 E C -1.966 174.660 176.600 0.042 0.000 0.882 165 E CA -0.466 55.952 56.400 0.030 0.000 0.758 165 E CB 2.618 32.303 29.700 -0.024 0.000 1.195 165 E HN 0.327 nan 8.360 nan 0.000 0.419 166 V N 3.663 123.554 119.914 -0.038 0.000 2.969 166 V HA 0.406 4.526 4.120 -0.000 0.000 0.304 166 V C -1.782 174.108 176.094 -0.341 0.000 1.192 166 V CA -0.426 61.731 62.300 -0.238 0.000 0.962 166 V CB 1.998 33.653 31.823 -0.279 0.000 1.045 166 V HN 0.808 nan 8.190 nan 0.000 0.428 167 Q N 4.266 123.821 119.800 -0.408 0.000 2.309 167 Q HA 0.659 4.999 4.340 -0.000 0.000 0.264 167 Q C -2.023 173.703 176.000 -0.457 0.000 1.008 167 Q CA -0.609 55.026 55.803 -0.279 0.000 0.853 167 Q CB 1.909 30.565 28.738 -0.136 0.000 1.314 167 Q HN 0.698 nan 8.270 nan 0.000 0.448 168 F N 2.649 122.585 119.950 -0.023 0.000 2.426 168 F HA 0.493 5.020 4.527 -0.000 0.000 0.348 168 F C 0.293 176.083 175.800 -0.016 0.000 1.124 168 F CA -0.698 57.292 58.000 -0.017 0.000 1.008 168 F CB 1.318 40.314 39.000 -0.005 0.000 1.139 168 F HN 0.470 nan 8.300 nan 0.000 0.452 169 N N 0.000 118.771 118.700 0.119 0.000 1.763 169 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 169 N CA 0.000 53.091 53.050 0.068 0.000 0.885 169 N CB 0.000 38.498 38.487 0.018 0.000 1.341 169 N HN 0.000 nan 8.380 nan 0.000 0.667