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_F 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 0.000 177.527 177.584 -0.095 0.000 0.000 101 A CA 0.000 51.999 52.037 -0.062 0.000 0.000 101 A CB 0.000 18.971 19.000 -0.049 0.000 0.000 104 c N 0.941 119.418 118.600 -0.206 0.000 2.446 104 c HA 0.483 5.053 4.570 -0.000 0.000 0.277 104 c C 1.265 175.254 174.090 -0.170 0.000 1.275 104 c CA 0.834 57.048 56.329 -0.193 0.000 1.727 104 c CB -0.663 41.648 42.510 -0.330 0.000 2.010 104 c HN 0.674 nan 8.230 nan 0.000 0.486 105 A N -0.595 122.061 122.820 -0.273 0.000 2.606 105 A HA 0.747 5.067 4.320 -0.000 0.000 0.293 105 A C -0.985 176.480 177.584 -0.199 0.000 1.082 105 A CA -0.469 51.460 52.037 -0.180 0.000 0.685 105 A CB 1.180 20.103 19.000 -0.129 0.000 1.284 105 A HN 0.309 nan 8.150 nan 0.000 0.408 106 K N 0.545 120.865 120.400 -0.134 0.000 2.588 106 K HA 0.584 4.904 4.320 -0.000 0.000 0.250 106 K C -0.388 176.159 176.600 -0.090 0.000 0.972 106 K CA 0.319 56.529 56.287 -0.128 0.000 0.821 106 K CB 1.730 34.166 32.500 -0.107 0.000 1.249 106 K HN 2.123 nan 8.250 nan 0.000 0.442 107 G N 2.311 111.058 108.800 -0.089 0.000 2.333 107 G HA2 0.103 4.063 3.960 -0.000 0.000 0.288 107 G HA3 0.103 4.063 3.960 -0.000 0.000 0.288 107 G C -1.685 173.186 174.900 -0.048 0.000 1.286 107 G CA -0.948 44.119 45.100 -0.056 0.000 0.865 107 G HN 0.317 nan 8.290 nan 0.000 0.506 108 K N -0.124 120.261 120.400 -0.025 0.000 2.168 108 K HA 0.453 4.773 4.320 -0.000 0.000 0.258 108 K C 0.376 176.966 176.600 -0.018 0.000 1.010 108 K CA -0.378 55.905 56.287 -0.006 0.000 0.929 108 K CB 0.936 33.442 32.500 0.010 0.000 0.998 108 K HN 0.440 nan 8.250 nan 0.000 0.479 109 I N 1.834 122.406 120.570 0.003 0.000 2.416 109 I HA -0.016 4.154 4.170 -0.000 0.000 0.288 109 I C 1.806 177.920 176.117 -0.006 0.000 1.051 109 I CA 0.139 61.431 61.300 -0.013 0.000 1.375 109 I CB 0.792 38.816 38.000 0.040 0.000 1.407 109 I HN 0.671 nan 8.210 nan 0.000 0.516 110 E N 6.159 126.321 120.200 -0.063 0.000 2.051 110 E HA -0.069 4.281 4.350 -0.000 0.000 0.189 110 E C -0.399 176.267 176.600 0.110 0.000 0.979 110 E CA 0.939 57.336 56.400 -0.005 0.000 0.803 110 E CB 0.448 30.115 29.700 -0.054 0.000 0.761 110 E HN 0.532 nan 8.360 nan 0.000 0.451 111 F N -1.310 118.651 119.950 0.019 0.000 2.741 111 F HA 0.508 5.035 4.527 -0.000 0.000 0.311 111 F C -1.289 174.503 175.800 -0.012 0.000 1.149 111 F CA -1.239 56.768 58.000 0.010 0.000 0.930 111 F CB 0.904 39.903 39.000 -0.002 0.000 1.312 111 F HN -0.172 nan 8.300 nan 0.000 0.450 112 S N 1.144 117.057 115.700 0.355 0.000 2.599 112 S HA 0.808 5.278 4.470 -0.000 0.000 0.287 112 S C -1.509 173.114 174.600 0.038 0.000 1.105 112 S CA -0.905 57.326 58.200 0.052 0.000 0.899 112 S CB 2.360 65.542 63.200 -0.029 0.000 1.100 112 S HN 1.052 nan 8.310 nan 0.000 0.482 113 K N 0.869 121.089 120.400 -0.301 0.000 2.553 113 K HA 0.345 4.665 4.320 -0.000 0.000 0.250 113 K C -2.235 174.195 176.600 -0.284 0.000 0.953 113 K CA -0.645 55.555 56.287 -0.146 0.000 0.800 113 K CB 1.692 34.207 32.500 0.025 0.000 1.243 113 K HN 0.775 nan 8.250 nan 0.000 0.435 114 Y N 4.438 124.691 120.300 -0.078 0.000 2.350 114 Y HA 0.329 4.879 4.550 -0.000 0.000 0.340 114 Y C -0.575 175.362 175.900 0.063 0.000 1.006 114 Y CA -0.263 57.919 58.100 0.136 0.000 1.166 114 Y CB 0.712 39.340 38.460 0.280 0.000 1.168 114 Y HN 0.545 nan 8.280 nan 0.000 0.502 115 N N 4.857 123.384 118.700 -0.288 0.000 2.492 115 N HA 0.046 4.786 4.740 -0.000 0.000 0.289 115 N C 0.807 176.234 175.510 -0.138 0.000 1.133 115 N CA -0.343 52.609 53.050 -0.164 0.000 0.961 115 N CB 1.348 39.721 38.487 -0.190 0.000 1.186 115 N HN 0.878 nan 8.380 nan 0.000 0.493 116 E N 0.576 120.771 120.200 -0.009 0.000 2.160 116 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 116 E C -0.012 176.601 176.600 0.022 0.000 0.991 116 E CA 1.489 57.921 56.400 0.053 0.000 0.810 116 E CB 0.084 29.806 29.700 0.037 0.000 0.742 116 E HN 0.586 nan 8.360 nan 0.000 0.466 117 D N -0.579 119.785 120.400 -0.060 0.000 2.336 117 D HA -0.085 4.555 4.640 -0.000 0.000 0.229 117 D C 0.012 176.279 176.300 -0.055 0.000 1.061 117 D CA 0.167 54.137 54.000 -0.051 0.000 0.875 117 D CB -0.124 40.609 40.800 -0.112 0.000 0.904 117 D HN 0.122 nan 8.370 nan 0.000 0.525 118 N N -0.728 117.889 118.700 -0.140 0.000 2.878 118 N HA -0.148 4.592 4.740 -0.000 0.000 0.247 118 N C -0.283 174.829 175.510 -0.663 0.000 1.021 118 N CA 1.365 54.245 53.050 -0.284 0.000 0.873 118 N CB -2.049 36.645 38.487 0.346 0.000 1.128 118 N HN 0.633 nan 8.380 nan 0.000 0.571 119 T N -2.500 111.783 114.554 -0.452 0.000 2.862 119 T HA 0.671 5.021 4.350 -0.000 0.000 0.276 119 T C -0.200 174.362 174.700 -0.230 0.000 0.974 119 T CA -0.625 61.285 62.100 -0.317 0.000 0.966 119 T CB 1.848 70.649 68.868 -0.111 0.000 1.072 119 T HN 0.111 nan 8.240 nan 0.000 0.538 120 F N 0.315 120.137 119.950 -0.213 0.000 2.539 120 F HA 0.533 5.060 4.527 -0.000 0.000 0.318 120 F C -0.435 175.427 175.800 0.104 0.000 1.135 120 F CA -0.458 57.487 58.000 -0.093 0.000 0.915 120 F CB 2.112 41.061 39.000 -0.086 0.000 1.176 120 F HN 0.721 nan 8.300 nan 0.000 0.440 121 T N 5.615 120.049 114.554 -0.199 0.000 2.859 121 T HA 0.668 5.018 4.350 -0.000 0.000 0.281 121 T C -0.866 173.749 174.700 -0.140 0.000 1.005 121 T CA -0.548 61.548 62.100 -0.007 0.000 1.025 121 T CB 1.428 70.325 68.868 0.048 0.000 0.977 121 T HN 0.531 nan 8.240 nan 0.000 0.458 122 V N 0.573 120.496 119.914 0.014 0.000 2.876 122 V HA 0.745 4.865 4.120 -0.000 0.000 0.312 122 V C -0.747 175.207 176.094 -0.233 0.000 1.085 122 V CA -1.217 61.021 62.300 -0.103 0.000 0.945 122 V CB 2.025 33.878 31.823 0.050 0.000 1.017 122 V HN 0.791 nan 8.190 nan 0.000 0.428 123 K N 2.444 122.546 120.400 -0.497 0.000 2.339 123 K HA 0.773 5.093 4.320 -0.000 0.000 0.264 123 K C -1.693 174.755 176.600 -0.254 0.000 0.986 123 K CA -0.512 55.474 56.287 -0.501 0.000 0.866 123 K CB 1.794 33.689 32.500 -1.008 0.000 1.103 123 K HN 0.756 nan 8.250 nan 0.000 0.441 124 V N 2.877 122.729 119.914 -0.102 0.000 2.588 124 V HA 0.216 4.336 4.120 -0.000 0.000 0.304 124 V C -0.096 175.986 176.094 -0.019 0.000 1.042 124 V CA -0.860 61.401 62.300 -0.065 0.000 0.877 124 V CB 1.604 33.374 31.823 -0.089 0.000 0.996 124 V HN 0.977 nan 8.190 nan 0.000 0.425 125 S N 3.553 119.233 115.700 -0.035 0.000 3.631 125 S HA -0.189 4.281 4.470 -0.000 0.000 0.366 125 S C 1.464 176.054 174.600 -0.016 0.000 0.993 125 S CA 1.400 59.589 58.200 -0.019 0.000 1.167 125 S CB -1.302 61.891 63.200 -0.012 0.000 0.909 125 S HN 2.333 nan 8.310 nan 0.000 0.478 126 G N -0.088 108.692 108.800 -0.033 0.000 2.189 126 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.267 126 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.267 126 G C 0.006 174.868 174.900 -0.065 0.000 0.975 126 G CA 0.882 45.961 45.100 -0.036 0.000 0.644 126 G HN 0.751 nan 8.290 nan 0.000 0.537 127 R N 0.274 120.726 120.500 -0.082 0.000 2.664 127 R HA 0.578 4.918 4.340 -0.000 0.000 0.286 127 R C -0.437 175.666 176.300 -0.329 0.000 0.967 127 R CA -0.722 55.255 56.100 -0.205 0.000 0.933 127 R CB 1.419 31.592 30.300 -0.211 0.000 1.146 127 R HN 0.359 nan 8.270 nan 0.000 0.468 128 E N 1.661 121.590 120.200 -0.453 0.000 2.204 128 E HA 0.320 4.670 4.350 -0.000 0.000 0.276 128 E C -1.255 175.013 176.600 -0.555 0.000 0.974 128 E CA -0.447 55.743 56.400 -0.350 0.000 0.815 128 E CB 1.444 31.056 29.700 -0.146 0.000 1.119 128 E HN 0.368 nan 8.360 nan 0.000 0.393 129 Y N 1.421 121.743 120.300 0.038 0.000 2.534 129 Y HA 0.394 4.944 4.550 -0.000 0.000 0.345 129 Y C -0.579 175.530 175.900 0.348 0.000 1.031 129 Y CA -1.122 57.059 58.100 0.135 0.000 1.022 129 Y CB 1.316 39.750 38.460 -0.043 0.000 1.292 129 Y HN 0.513 nan 8.280 nan 0.000 0.459 130 W N 0.485 122.020 121.300 0.393 0.000 2.799 130 W HA 0.837 5.497 4.660 -0.000 0.000 0.349 130 W C -1.598 174.862 176.519 -0.098 0.000 1.100 130 W CA -1.189 56.257 57.345 0.168 0.000 1.174 130 W CB 1.585 31.059 29.460 0.023 0.000 1.427 130 W HN 0.570 nan 8.180 nan 0.000 0.547 131 T N 0.904 115.400 114.554 -0.097 0.000 2.916 131 T HA 0.230 4.580 4.350 -0.000 0.000 0.305 131 T C -0.137 174.488 174.700 -0.125 0.000 1.119 131 T CA -0.508 61.288 62.100 -0.506 0.000 1.008 131 T CB 0.934 69.182 68.868 -1.034 0.000 1.129 131 T HN 0.483 nan 8.240 nan 0.000 0.480 132 N N 2.082 120.697 118.700 -0.142 0.000 2.251 132 N HA 0.157 4.896 4.740 -0.000 0.000 0.217 132 N C -0.022 175.294 175.510 -0.324 0.000 1.124 132 N CA -0.424 52.520 53.050 -0.177 0.000 0.843 132 N CB 0.158 38.663 38.487 0.031 0.000 1.024 132 N HN 0.344 nan 8.380 nan 0.000 0.501 133 R N 0.497 120.821 120.500 -0.293 0.000 2.235 133 R HA 0.116 4.456 4.340 -0.000 0.000 0.338 133 R C -0.175 176.013 176.300 -0.188 0.000 1.087 133 R CA -0.519 55.480 56.100 -0.169 0.000 0.948 133 R CB 0.129 30.359 30.300 -0.115 0.000 1.099 133 R HN 0.304 nan 8.270 nan 0.000 0.483 134 W N 2.093 123.383 121.300 -0.017 0.000 2.325 134 W HA -0.210 4.450 4.660 -0.000 0.000 0.299 134 W C 1.490 177.983 176.519 -0.043 0.000 1.215 134 W CA 1.212 58.546 57.345 -0.018 0.000 1.244 134 W CB -0.409 29.056 29.460 0.007 0.000 1.140 134 W HN 0.576 nan 8.180 nan 0.000 0.523 135 N N 0.436 119.252 118.700 0.195 0.000 2.205 135 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 135 N C 1.603 177.135 175.510 0.036 0.000 1.015 135 N CA 1.486 54.595 53.050 0.099 0.000 0.862 135 N CB -0.859 37.675 38.487 0.077 0.000 0.986 135 N HN 0.148 nan 8.380 nan 0.000 0.429 136 L N 0.550 121.780 121.223 0.012 0.000 2.201 136 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 136 L C 2.219 179.035 176.870 -0.090 0.000 1.105 136 L CA 0.867 55.718 54.840 0.019 0.000 0.775 136 L CB -0.380 41.706 42.059 0.045 0.000 0.913 136 L HN 0.284 nan 8.230 nan 0.000 0.440 137 Q N 0.291 119.934 119.800 -0.261 0.000 2.029 137 Q HA -0.219 4.121 4.340 -0.000 0.000 0.209 137 Q C -0.445 175.326 176.000 -0.382 0.000 0.999 137 Q CA 2.218 57.630 55.803 -0.651 0.000 0.857 137 Q CB -1.158 27.251 28.738 -0.549 0.000 0.926 137 Q HN 0.436 nan 8.270 nan 0.000 0.415 138 P HA -0.152 nan 4.420 nan 0.000 0.217 138 P C 1.278 178.544 177.300 -0.057 0.000 1.150 138 P CA 1.262 64.315 63.100 -0.077 0.000 0.832 138 P CB -0.081 31.596 31.700 -0.038 0.000 0.787 139 L N -0.999 120.184 121.223 -0.066 0.000 2.046 139 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 139 L C 2.900 179.778 176.870 0.014 0.000 1.077 139 L CA 1.252 56.021 54.840 -0.120 0.000 0.747 139 L CB -1.075 40.875 42.059 -0.181 0.000 0.896 139 L HN -0.100 nan 8.230 nan 0.000 0.432 140 L N -0.538 120.780 121.223 0.158 0.000 2.046 140 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 140 L C 2.764 179.798 176.870 0.273 0.000 1.077 140 L CA 1.362 56.397 54.840 0.326 0.000 0.747 140 L CB -0.494 41.812 42.059 0.412 0.000 0.896 140 L HN 0.390 nan 8.230 nan 0.000 0.432 141 Q N -0.302 119.617 119.800 0.198 0.000 2.124 141 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 141 Q C 2.259 178.339 176.000 0.135 0.000 0.977 141 Q CA 1.884 57.814 55.803 0.212 0.000 0.850 141 Q CB 0.122 28.971 28.738 0.185 0.000 0.901 141 Q HN 0.427 nan 8.270 nan 0.000 0.429 142 S N 0.579 116.323 115.700 0.074 0.000 2.368 142 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 142 S C 2.008 176.647 174.600 0.065 0.000 1.030 142 S CA 0.962 59.186 58.200 0.041 0.000 0.999 142 S CB -0.393 62.796 63.200 -0.019 0.000 0.844 142 S HN 0.581 nan 8.310 nan 0.000 0.459 143 A N 1.482 124.362 122.820 0.099 0.000 1.892 143 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 143 A C 2.140 179.809 177.584 0.141 0.000 1.188 143 A CA 2.001 54.136 52.037 0.164 0.000 0.631 143 A CB -0.831 18.377 19.000 0.347 0.000 0.822 143 A HN 0.594 nan 8.150 nan 0.000 0.447 144 Q N -0.536 119.355 119.800 0.151 0.000 2.084 144 Q HA -0.113 4.226 4.340 -0.000 0.000 0.202 144 Q C 1.907 177.967 176.000 0.100 0.000 0.978 144 Q CA 1.591 57.471 55.803 0.128 0.000 0.844 144 Q CB -0.228 28.605 28.738 0.158 0.000 0.898 144 Q HN 0.655 nan 8.270 nan 0.000 0.426 145 L N 0.287 121.566 121.223 0.093 0.000 2.291 145 L HA -0.072 4.268 4.340 -0.000 0.000 0.214 145 L C 2.124 179.028 176.870 0.056 0.000 1.120 145 L CA 1.449 56.332 54.840 0.071 0.000 0.799 145 L CB -0.092 42.006 42.059 0.065 0.000 0.925 145 L HN 0.406 nan 8.230 nan 0.000 0.446 146 T N -4.673 109.915 114.554 0.056 0.000 3.069 146 T HA 0.283 4.633 4.350 -0.000 0.000 0.252 146 T C 1.307 176.035 174.700 0.047 0.000 1.053 146 T CA 0.292 62.418 62.100 0.044 0.000 0.964 146 T CB 0.634 69.524 68.868 0.037 0.000 1.005 146 T HN 0.330 nan 8.240 nan 0.000 0.532 147 G N 2.191 111.024 108.800 0.056 0.000 2.198 147 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.257 147 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.257 147 G C -0.003 174.929 174.900 0.053 0.000 1.042 147 G CA 0.197 45.327 45.100 0.050 0.000 0.791 147 G HN 0.580 nan 8.290 nan 0.000 0.502 148 M N 0.215 119.860 119.600 0.075 0.000 2.228 148 M HA 0.316 4.796 4.480 -0.000 0.000 0.326 148 M C 0.747 177.087 176.300 0.066 0.000 1.122 148 M CA 0.392 55.744 55.300 0.087 0.000 1.161 148 M CB 0.540 33.231 32.600 0.152 0.000 1.437 148 M HN 0.099 nan 8.290 nan 0.000 0.465 149 T N 2.347 116.928 114.554 0.045 0.000 2.743 149 T HA 0.445 4.795 4.350 -0.000 0.000 0.293 149 T C -0.320 174.358 174.700 -0.037 0.000 0.945 149 T CA -0.733 61.366 62.100 -0.002 0.000 1.030 149 T CB 0.387 69.248 68.868 -0.013 0.000 0.912 149 T HN 0.528 nan 8.240 nan 0.000 0.483 150 V N 1.868 121.724 119.914 -0.096 0.000 2.630 150 V HA 0.847 4.967 4.120 -0.000 0.000 0.305 150 V C -0.219 175.716 176.094 -0.265 0.000 1.046 150 V CA -0.587 61.572 62.300 -0.234 0.000 0.934 150 V CB 1.981 33.646 31.823 -0.263 0.000 1.003 150 V HN 0.749 nan 8.190 nan 0.000 0.451 151 T N 6.380 120.731 114.554 -0.339 0.000 2.833 151 T HA 0.548 4.898 4.350 -0.000 0.000 0.297 151 T C -0.366 174.088 174.700 -0.410 0.000 1.015 151 T CA -0.216 61.700 62.100 -0.307 0.000 0.963 151 T CB 0.789 69.522 68.868 -0.226 0.000 0.955 151 T HN 0.607 nan 8.240 nan 0.000 0.449 152 I N 4.676 124.939 120.570 -0.513 0.000 2.379 152 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 152 I C 0.222 176.030 176.117 -0.516 0.000 1.063 152 I CA -0.487 60.376 61.300 -0.730 0.000 1.351 152 I CB 0.134 37.439 38.000 -1.158 0.000 1.410 152 I HN 0.592 nan 8.210 nan 0.000 0.505 153 I N 5.607 125.966 120.570 -0.353 0.000 2.362 153 I HA 0.409 4.579 4.170 -0.000 0.000 0.289 153 I C 0.343 176.378 176.117 -0.137 0.000 0.994 153 I CA -0.021 61.154 61.300 -0.209 0.000 1.158 153 I CB 1.683 39.601 38.000 -0.137 0.000 1.315 153 I HN 0.601 nan 8.210 nan 0.000 0.451 154 S N 3.702 119.325 115.700 -0.128 0.000 2.672 154 S HA 0.374 4.844 4.470 -0.000 0.000 0.271 154 S C 0.040 174.608 174.600 -0.053 0.000 1.171 154 S CA -0.666 57.491 58.200 -0.072 0.000 0.817 154 S CB 1.517 64.680 63.200 -0.063 0.000 1.150 154 S HN 0.709 nan 8.310 nan 0.000 0.478 155 N N -0.215 118.466 118.700 -0.031 0.000 2.336 155 N HA 0.073 4.813 4.740 -0.000 0.000 0.177 155 N C -0.205 175.303 175.510 -0.004 0.000 1.018 155 N CA 0.880 53.919 53.050 -0.018 0.000 0.878 155 N CB 0.209 38.688 38.487 -0.013 0.000 0.997 155 N HN 0.687 nan 8.380 nan 0.000 0.433 156 T N -1.654 112.905 114.554 0.008 0.000 2.772 156 T HA 0.359 4.708 4.350 -0.000 0.000 0.288 156 T C 0.266 175.009 174.700 0.072 0.000 0.994 156 T CA -0.792 61.329 62.100 0.035 0.000 0.951 156 T CB 1.152 70.045 68.868 0.043 0.000 0.933 156 T HN 0.061 nan 8.240 nan 0.000 0.447 157 c N 3.035 121.682 118.600 0.078 0.000 2.855 157 c HA 0.319 4.889 4.570 -0.000 0.000 0.279 157 c C 1.514 175.722 174.090 0.197 0.000 1.270 157 c CA -0.574 55.844 56.329 0.149 0.000 1.702 157 c CB -1.847 40.698 42.510 0.058 0.000 1.949 157 c HN 0.996 nan 8.230 nan 0.000 0.618 158 S N 0.558 116.321 115.700 0.105 0.000 2.565 158 S HA 0.292 4.761 4.470 -0.000 0.000 0.276 158 S C 0.092 174.650 174.600 -0.070 0.000 1.326 158 S CA -0.124 58.093 58.200 0.028 0.000 1.045 158 S CB 0.892 64.103 63.200 0.020 0.000 0.918 158 S HN 0.402 nan 8.310 nan 0.000 0.505 159 S N 1.946 117.540 115.700 -0.176 0.000 2.563 159 S HA 0.398 4.868 4.470 -0.000 0.000 0.294 159 S C 1.506 175.997 174.600 -0.182 0.000 1.279 159 S CA 0.801 58.797 58.200 -0.339 0.000 1.069 159 S CB -0.871 62.195 63.200 -0.223 0.000 0.828 159 S HN 2.188 nan 8.310 nan 0.000 0.497 160 G N 3.364 112.054 108.800 -0.183 0.000 2.179 160 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 160 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 160 G C 0.178 175.243 174.900 0.274 0.000 0.990 160 G CA 0.116 45.258 45.100 0.071 0.000 0.646 160 G HN 0.921 nan 8.290 nan 0.000 0.517 161 S N 0.397 116.175 115.700 0.129 0.000 2.601 161 S HA 0.608 5.078 4.470 -0.000 0.000 0.271 161 S C 0.909 175.423 174.600 -0.144 0.000 1.305 161 S CA 0.158 58.448 58.200 0.150 0.000 1.022 161 S CB 1.523 64.816 63.200 0.155 0.000 0.940 161 S HN 1.226 nan 8.310 nan 0.000 0.525 162 G N 0.595 109.084 108.800 -0.518 0.000 2.476 162 G HA2 0.622 4.582 3.960 -0.000 0.000 0.286 162 G HA3 0.622 4.582 3.960 -0.000 0.000 0.286 162 G C -0.838 173.790 174.900 -0.453 0.000 1.177 162 G CA -0.577 43.754 45.100 -1.282 0.000 0.870 162 G HN 0.594 nan 8.290 nan 0.000 0.528 163 F N -1.598 118.005 119.950 -0.577 0.000 2.654 163 F HA 0.724 5.251 4.527 -0.000 0.000 0.308 163 F C -0.002 175.641 175.800 -0.262 0.000 1.108 163 F CA -1.058 56.742 58.000 -0.334 0.000 0.957 163 F CB 1.870 40.692 39.000 -0.298 0.000 1.309 163 F HN 0.670 nan 8.300 nan 0.000 0.446 164 A N 1.146 123.875 122.820 -0.153 0.000 2.674 164 A HA 0.426 4.746 4.320 -0.000 0.000 0.274 164 A C -0.510 177.071 177.584 -0.005 0.000 1.065 164 A CA -0.043 51.879 52.037 -0.191 0.000 0.978 164 A CB -0.129 18.775 19.000 -0.160 0.000 1.242 164 A HN 0.779 nan 8.150 nan 0.000 0.583 165 E N -0.167 120.112 120.200 0.131 0.000 2.275 165 E HA 0.560 4.910 4.350 -0.000 0.000 0.270 165 E C -1.945 174.694 176.600 0.065 0.000 0.882 165 E CA -0.432 56.013 56.400 0.075 0.000 0.758 165 E CB 2.572 32.278 29.700 0.011 0.000 1.195 165 E HN 0.272 nan 8.360 nan 0.000 0.419 166 V N 3.555 123.460 119.914 -0.016 0.000 2.969 166 V HA 0.419 4.539 4.120 -0.000 0.000 0.304 166 V C -1.760 174.134 176.094 -0.334 0.000 1.192 166 V CA -0.435 61.727 62.300 -0.231 0.000 0.962 166 V CB 2.063 33.722 31.823 -0.273 0.000 1.045 166 V HN 0.794 nan 8.190 nan 0.000 0.428 167 Q N 3.776 123.323 119.800 -0.421 0.000 2.309 167 Q HA 0.639 4.979 4.340 -0.000 0.000 0.264 167 Q C -2.034 173.680 176.000 -0.478 0.000 1.008 167 Q CA -0.626 54.999 55.803 -0.296 0.000 0.853 167 Q CB 1.941 30.590 28.738 -0.149 0.000 1.314 167 Q HN 0.706 nan 8.270 nan 0.000 0.448 168 F N 2.562 122.503 119.950 -0.015 0.000 2.426 168 F HA 0.487 5.014 4.527 -0.000 0.000 0.348 168 F C 0.347 176.140 175.800 -0.012 0.000 1.124 168 F CA -0.690 57.304 58.000 -0.011 0.000 1.008 168 F CB 1.314 40.315 39.000 0.002 0.000 1.139 168 F HN 0.442 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 53.092 53.050 0.070 0.000 0.885 169 N CB 0.000 38.499 38.487 0.020 0.000 1.341 169 N HN 0.000 nan 8.380 nan 0.000 0.667