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 3htu_1_A DATA FIRST_RESID 102 DATA SEQUENCE RRPEEWGKLI YQWVSRSGQN NSVFTLYELT NGEDTEDEEF HGLDEATLLR DATA SEQUENCE ALQALQQEHK AEIITVSDGR GVKFF 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 102 R HA 0.000 nan 4.340 nan 0.000 0.000 102 R C 0.000 176.225 176.300 -0.125 0.000 0.000 102 R CA 0.000 55.956 56.100 -0.240 0.000 0.000 102 R CB 0.000 30.024 30.300 -0.459 0.000 0.000 103 R N 1.030 121.435 120.500 -0.158 0.000 2.739 103 R HA 0.393 4.734 4.340 0.000 0.000 0.271 103 R C -2.007 174.356 176.300 0.103 0.000 1.010 103 R CA -1.882 54.218 56.100 -0.001 0.000 0.897 103 R CB 1.797 32.090 30.300 -0.012 0.000 1.236 103 R HN 0.379 nan 8.270 nan 0.000 0.466 104 P HA -0.284 nan 4.420 nan 0.000 0.216 104 P C 0.727 178.130 177.300 0.172 0.000 1.153 104 P CA 1.634 64.884 63.100 0.250 0.000 0.858 104 P CB 0.181 31.966 31.700 0.142 0.000 0.789 105 E N 0.949 121.199 120.200 0.084 0.000 2.118 105 E HA -0.220 4.130 4.350 0.000 0.000 0.195 105 E C 1.808 178.430 176.600 0.038 0.000 0.992 105 E CA 1.258 57.687 56.400 0.049 0.000 0.804 105 E CB -0.930 28.780 29.700 0.016 0.000 0.741 105 E HN 0.371 nan 8.360 nan 0.000 0.458 106 E N 0.397 120.592 120.200 -0.008 0.000 2.047 106 E HA -0.127 4.223 4.350 0.000 0.000 0.191 106 E C 1.899 178.470 176.600 -0.048 0.000 0.987 106 E CA 1.157 57.508 56.400 -0.083 0.000 0.799 106 E CB -0.294 29.279 29.700 -0.212 0.000 0.752 106 E HN 0.370 nan 8.360 nan 0.000 0.449 107 W N 0.745 122.057 121.300 0.020 0.000 2.321 107 W HA -0.166 4.493 4.660 -0.001 0.000 0.306 107 W C 2.462 178.968 176.519 -0.022 0.000 1.217 107 W CA 0.856 58.209 57.345 0.012 0.000 1.257 107 W CB -0.535 28.926 29.460 0.003 0.000 1.145 107 W HN 0.184 nan 8.180 nan 0.000 0.509 108 G N 0.333 109.263 108.800 0.217 0.000 2.459 108 G HA2 -0.352 3.608 3.960 0.000 0.000 0.217 108 G HA3 -0.352 3.608 3.960 0.000 0.000 0.217 108 G C 1.382 176.359 174.900 0.127 0.000 1.183 108 G CA 1.416 46.596 45.100 0.135 0.000 0.776 108 G HN 0.237 nan 8.290 nan 0.000 0.552 109 K N -0.074 120.386 120.400 0.100 0.000 2.074 109 K HA -0.022 4.298 4.320 0.000 0.000 0.209 109 K C 2.545 179.230 176.600 0.142 0.000 1.048 109 K CA 1.143 57.493 56.287 0.104 0.000 0.926 109 K CB -0.281 32.250 32.500 0.053 0.000 0.713 109 K HN 0.360 nan 8.250 nan 0.000 0.444 110 L N 0.457 121.767 121.223 0.144 0.000 2.056 110 L HA -0.151 4.189 4.340 0.000 0.000 0.207 110 L C 2.370 179.369 176.870 0.215 0.000 1.078 110 L CA 0.974 55.944 54.840 0.217 0.000 0.749 110 L CB -0.284 41.959 42.059 0.308 0.000 0.901 110 L HN 0.215 nan 8.230 nan 0.000 0.433 111 I N -1.467 119.078 120.570 -0.042 0.000 2.252 111 I HA -0.336 3.835 4.170 0.000 0.000 0.245 111 I C 2.466 178.485 176.117 -0.162 0.000 1.102 111 I CA 1.435 62.457 61.300 -0.464 0.000 1.385 111 I CB -0.294 37.335 38.000 -0.619 0.000 1.064 111 I HN 0.160 nan 8.210 nan 0.000 0.414 112 Y N 1.216 121.434 120.300 -0.137 0.000 2.314 112 Y HA -0.239 4.312 4.550 0.003 0.000 0.293 112 Y C 2.641 178.493 175.900 -0.080 0.000 1.129 112 Y CA 1.498 59.510 58.100 -0.147 0.000 1.201 112 Y CB -0.184 38.275 38.460 -0.001 0.000 0.999 112 Y HN 0.140 nan 8.280 nan 0.000 0.541 113 Q N -1.114 118.735 119.800 0.083 0.000 2.096 113 Q HA -0.290 4.050 4.340 0.000 0.000 0.204 113 Q C 1.957 177.955 176.000 -0.003 0.000 0.982 113 Q CA 2.231 58.063 55.803 0.049 0.000 0.850 113 Q CB -0.573 28.247 28.738 0.136 0.000 0.901 113 Q HN 0.724 nan 8.270 nan 0.000 0.422 114 W N -0.439 120.818 121.300 -0.071 0.000 2.418 114 W HA -0.129 4.531 4.660 -0.000 0.000 0.292 114 W C 1.677 178.090 176.519 -0.177 0.000 1.213 114 W CA 1.059 58.383 57.345 -0.036 0.000 1.283 114 W CB -0.135 29.448 29.460 0.205 0.000 1.119 114 W HN -0.116 nan 8.180 nan 0.000 0.542 115 V N 0.476 120.145 119.914 -0.408 0.000 2.407 115 V HA -0.316 3.805 4.120 0.000 0.000 0.248 115 V C 2.297 178.034 176.094 -0.594 0.000 1.055 115 V CA 2.238 64.123 62.300 -0.692 0.000 1.049 115 V CB -1.174 30.108 31.823 -0.902 0.000 0.662 115 V HN 0.161 nan 8.190 nan 0.000 0.455 116 S N -0.681 114.692 115.700 -0.545 0.000 2.325 116 S HA 0.010 4.480 4.470 0.000 0.000 0.214 116 S C 1.042 175.461 174.600 -0.302 0.000 1.031 116 S CA 0.548 58.512 58.200 -0.394 0.000 0.972 116 S CB -0.215 62.763 63.200 -0.370 0.000 0.908 116 S HN 0.510 nan 8.310 nan 0.000 0.453 117 R N 2.099 122.440 120.500 -0.265 0.000 2.413 117 R HA 0.236 4.577 4.340 0.000 0.000 0.333 117 R C 0.783 176.902 176.300 -0.303 0.000 1.074 117 R CA 0.592 56.569 56.100 -0.204 0.000 0.982 117 R CB 0.164 30.398 30.300 -0.109 0.000 0.981 117 R HN 0.434 nan 8.270 nan 0.000 0.452 118 S N 2.197 117.744 115.700 -0.255 0.000 4.129 118 S HA -0.175 4.295 4.470 0.000 0.000 0.254 118 S C 1.058 175.465 174.600 -0.321 0.000 1.852 118 S CA 0.713 58.765 58.200 -0.246 0.000 4.219 118 S CB -1.743 61.336 63.200 -0.200 0.000 0.225 118 S HN 0.846 nan 8.310 nan 0.000 0.455 119 G N 2.229 110.683 108.800 -0.577 0.000 2.894 119 G HA2 0.320 4.280 3.960 0.000 0.000 0.265 119 G HA3 0.320 4.280 3.960 0.000 0.000 0.265 119 G C 0.414 175.076 174.900 -0.397 0.000 0.735 119 G CA 0.555 45.313 45.100 -0.570 0.000 2.064 119 G HN 0.675 nan 8.290 nan 0.000 0.590 120 Q N -0.059 119.601 119.800 -0.233 0.000 2.282 120 Q HA 0.027 4.367 4.340 0.000 0.000 0.206 120 Q C 1.717 177.665 176.000 -0.087 0.000 0.878 120 Q CA -0.072 55.636 55.803 -0.159 0.000 0.944 120 Q CB 0.284 28.933 28.738 -0.148 0.000 1.100 120 Q HN 0.732 nan 8.270 nan 0.000 0.509 121 N N 0.528 119.184 118.700 -0.072 0.000 2.106 121 N HA -0.101 4.640 4.740 0.000 0.000 0.188 121 N C 0.096 175.559 175.510 -0.079 0.000 1.029 121 N CA 0.701 53.717 53.050 -0.058 0.000 0.848 121 N CB 0.065 38.526 38.487 -0.043 0.000 1.007 121 N HN 0.086 nan 8.380 nan 0.000 0.423 122 N N 0.006 118.638 118.700 -0.112 0.000 2.529 122 N HA 0.121 4.861 4.740 0.000 0.000 0.278 122 N C 0.027 175.421 175.510 -0.194 0.000 1.146 122 N CA 0.091 52.972 53.050 -0.282 0.000 0.980 122 N CB 1.639 39.708 38.487 -0.697 0.000 1.124 122 N HN -0.005 nan 8.380 nan 0.000 0.458 123 S N -0.018 115.567 115.700 -0.190 0.000 2.506 123 S HA 0.173 4.643 4.470 0.000 0.000 0.219 123 S C 0.437 175.008 174.600 -0.048 0.000 1.031 123 S CA -0.199 57.981 58.200 -0.034 0.000 0.911 123 S CB 0.615 63.777 63.200 -0.063 0.000 0.812 123 S HN 0.329 nan 8.310 nan 0.000 0.497 124 V N 2.810 122.552 119.914 -0.286 0.000 2.384 124 V HA 0.555 4.675 4.120 0.000 0.000 0.287 124 V C -1.129 174.743 176.094 -0.369 0.000 1.020 124 V CA -0.514 61.667 62.300 -0.198 0.000 0.850 124 V CB 0.834 32.578 31.823 -0.131 0.000 0.987 124 V HN 0.218 nan 8.190 nan 0.000 0.436 125 F N 1.673 121.690 119.950 0.111 0.000 2.565 125 F HA 0.560 5.087 4.527 0.000 0.000 0.313 125 F C 0.750 176.610 175.800 0.100 0.000 1.091 125 F CA -0.743 57.351 58.000 0.157 0.000 0.915 125 F CB 2.202 41.377 39.000 0.291 0.000 1.208 125 F HN 0.560 nan 8.300 nan 0.000 0.453 126 T N 0.315 115.032 114.554 0.272 0.000 2.860 126 T HA 0.253 4.603 4.350 0.000 0.000 0.299 126 T C 1.271 176.093 174.700 0.204 0.000 1.045 126 T CA -0.692 61.525 62.100 0.195 0.000 1.071 126 T CB 0.732 69.705 68.868 0.175 0.000 0.985 126 T HN 0.597 nan 8.240 nan 0.000 0.537 127 L N 0.636 121.942 121.223 0.139 0.000 2.046 127 L HA -0.060 4.281 4.340 0.000 0.000 0.208 127 L C 2.439 179.365 176.870 0.094 0.000 1.077 127 L CA 1.741 56.637 54.840 0.094 0.000 0.747 127 L CB -0.864 41.228 42.059 0.056 0.000 0.896 127 L HN 0.796 nan 8.230 nan 0.000 0.432 128 Y N 1.799 122.107 120.300 0.013 0.000 2.128 128 Y HA -0.336 4.214 4.550 0.000 0.000 0.284 128 Y C 2.716 178.611 175.900 -0.008 0.000 1.154 128 Y CA 2.275 60.369 58.100 -0.011 0.000 1.149 128 Y CB -0.225 38.234 38.460 -0.001 0.000 0.976 128 Y HN 0.384 nan 8.280 nan 0.000 0.505 129 E N -0.274 120.002 120.200 0.126 0.000 2.268 129 E HA -0.179 4.171 4.350 0.000 0.000 0.195 129 E C 1.992 178.581 176.600 -0.018 0.000 0.995 129 E CA 1.297 57.736 56.400 0.065 0.000 0.836 129 E CB -0.648 29.198 29.700 0.243 0.000 0.763 129 E HN 0.584 nan 8.360 nan 0.000 0.491 130 L N 1.356 122.575 121.223 -0.006 0.000 2.141 130 L HA -0.112 4.228 4.340 0.000 0.000 0.209 130 L C 2.603 179.395 176.870 -0.130 0.000 1.094 130 L CA 1.886 56.689 54.840 -0.062 0.000 0.763 130 L CB -0.363 41.664 42.059 -0.053 0.000 0.908 130 L HN 0.436 nan 8.230 nan 0.000 0.437 131 T N -5.967 108.407 114.554 -0.300 0.000 2.990 131 T HA 0.096 4.446 4.350 0.000 0.000 0.249 131 T C 1.257 175.311 174.700 -1.078 0.000 1.039 131 T CA 0.010 61.800 62.100 -0.516 0.000 1.036 131 T CB 0.092 68.737 68.868 -0.371 0.000 0.994 131 T HN 0.234 nan 8.240 nan 0.000 0.489 132 N N 1.059 119.199 118.700 -0.933 0.000 2.160 132 N HA 0.230 4.970 4.740 0.000 0.000 0.226 132 N C 0.849 176.141 175.510 -0.363 0.000 1.256 132 N CA -0.129 52.394 53.050 -0.879 0.000 0.890 132 N CB 1.340 39.116 38.487 -1.185 0.000 1.116 132 N HN 0.465 nan 8.380 nan 0.000 0.517 133 G N 0.706 109.393 108.800 -0.188 0.000 2.588 133 G HA2 0.083 4.043 3.960 0.000 0.000 0.278 133 G HA3 0.083 4.043 3.960 0.000 0.000 0.278 133 G C 0.733 175.711 174.900 0.129 0.000 1.307 133 G CA -0.153 44.969 45.100 0.037 0.000 1.016 133 G HN -0.017 nan 8.290 nan 0.000 0.503 134 E N -0.621 119.636 120.200 0.095 0.000 2.086 134 E HA -0.081 4.269 4.350 0.000 0.000 0.190 134 E C 1.657 178.279 176.600 0.036 0.000 0.975 134 E CA 0.631 57.062 56.400 0.051 0.000 0.813 134 E CB 0.139 29.877 29.700 0.062 0.000 0.768 134 E HN 0.430 nan 8.360 nan 0.000 0.457 135 D N -0.040 120.426 120.400 0.110 0.000 2.310 135 D HA -0.086 4.554 4.640 0.000 0.000 0.212 135 D C 1.524 177.889 176.300 0.108 0.000 0.965 135 D CA 0.986 55.108 54.000 0.204 0.000 0.879 135 D CB 0.117 41.158 40.800 0.401 0.000 0.921 135 D HN 0.083 nan 8.370 nan 0.000 0.510 136 T N -0.679 113.782 114.554 -0.156 0.000 3.085 136 T HA 0.055 4.405 4.350 0.000 0.000 0.264 136 T C 1.264 175.735 174.700 -0.383 0.000 1.019 136 T CA -0.217 61.555 62.100 -0.546 0.000 0.910 136 T CB 0.199 68.591 68.868 -0.794 0.000 1.059 136 T HN -0.035 nan 8.240 nan 0.000 0.542 137 E N 0.843 120.818 120.200 -0.375 0.000 2.160 137 E HA -0.116 4.234 4.350 0.000 0.000 0.195 137 E C 0.990 177.230 176.600 -0.601 0.000 0.991 137 E CA 1.091 57.005 56.400 -0.811 0.000 0.810 137 E CB 0.138 29.529 29.700 -0.514 0.000 0.742 137 E HN 0.585 nan 8.360 nan 0.000 0.466 138 D N 0.142 120.324 120.400 -0.362 0.000 2.349 138 D HA 0.022 4.662 4.640 0.000 0.000 0.214 138 D C 0.099 176.243 176.300 -0.260 0.000 1.063 138 D CA 0.172 54.021 54.000 -0.252 0.000 0.847 138 D CB 0.368 41.079 40.800 -0.148 0.000 0.933 138 D HN 0.032 nan 8.370 nan 0.000 0.513 139 E N 0.884 120.830 120.200 -0.423 0.000 2.349 139 E HA 0.074 4.424 4.350 0.000 0.000 0.262 139 E C 0.936 177.287 176.600 -0.415 0.000 1.088 139 E CA -0.000 56.072 56.400 -0.546 0.000 0.899 139 E CB 0.904 29.878 29.700 -1.210 0.000 1.044 139 E HN -0.009 nan 8.360 nan 0.000 0.420 140 E N 1.154 121.226 120.200 -0.213 0.000 2.265 140 E HA -0.186 4.164 4.350 0.000 0.000 0.196 140 E C 0.991 177.742 176.600 0.252 0.000 0.996 140 E CA 0.926 57.371 56.400 0.075 0.000 0.832 140 E CB -0.297 29.516 29.700 0.189 0.000 0.756 140 E HN 0.555 nan 8.360 nan 0.000 0.491 141 F N -1.419 118.616 119.950 0.142 0.000 2.727 141 F HA 0.238 4.766 4.527 0.002 0.000 0.302 141 F C 0.932 176.603 175.800 -0.215 0.000 1.097 141 F CA -0.372 57.576 58.000 -0.086 0.000 1.330 141 F CB -0.419 38.533 39.000 -0.080 0.000 1.084 141 F HN -0.119 nan 8.300 nan 0.000 0.578 142 H N 1.539 120.378 119.070 -0.385 0.000 2.871 142 H HA 0.253 4.810 4.556 0.001 0.000 0.355 142 H C 1.526 176.733 175.328 -0.201 0.000 1.092 142 H CA 1.502 57.369 56.048 -0.302 0.000 1.420 142 H CB 1.032 30.595 29.762 -0.333 0.000 1.400 142 H HN 0.534 nan 8.280 nan 0.000 0.604 143 G N 3.959 112.561 108.800 -0.329 0.000 2.257 143 G HA2 -0.294 3.667 3.960 0.000 0.000 0.267 143 G HA3 -0.294 3.667 3.960 0.000 0.000 0.267 143 G C 0.695 175.470 174.900 -0.209 0.000 0.984 143 G CA 0.358 45.342 45.100 -0.193 0.000 0.626 143 G HN 0.611 nan 8.290 nan 0.000 0.540 144 L N 2.474 123.530 121.223 -0.278 0.000 2.578 144 L HA 0.132 4.472 4.340 0.000 0.000 0.279 144 L C 0.934 177.639 176.870 -0.274 0.000 1.227 144 L CA 0.600 55.215 54.840 -0.374 0.000 0.900 144 L CB 0.215 41.934 42.059 -0.566 0.000 1.144 144 L HN 0.561 nan 8.230 nan 0.000 0.496 145 D N 3.966 124.230 120.400 -0.227 0.000 2.382 145 D HA -0.095 4.545 4.640 0.000 0.000 0.240 145 D C 0.542 176.757 176.300 -0.142 0.000 1.146 145 D CA -0.394 53.517 54.000 -0.148 0.000 0.897 145 D CB 1.081 41.819 40.800 -0.103 0.000 1.197 145 D HN 0.588 nan 8.370 nan 0.000 0.432 146 E N 1.127 121.273 120.200 -0.091 0.000 2.085 146 E HA -0.227 4.123 4.350 0.000 0.000 0.194 146 E C 1.962 178.522 176.600 -0.066 0.000 0.994 146 E CA 1.287 57.646 56.400 -0.069 0.000 0.801 146 E CB -0.139 29.544 29.700 -0.029 0.000 0.743 146 E HN 0.657 nan 8.360 nan 0.000 0.453 147 A N 0.245 123.030 122.820 -0.057 0.000 1.883 147 A HA -0.177 4.144 4.320 0.000 0.000 0.217 147 A C 2.378 179.932 177.584 -0.050 0.000 1.186 147 A CA 2.196 54.208 52.037 -0.042 0.000 0.624 147 A CB -0.856 18.127 19.000 -0.029 0.000 0.822 147 A HN 0.294 nan 8.150 nan 0.000 0.444 148 T N -0.202 114.301 114.554 -0.084 0.000 2.896 148 T HA -0.045 4.305 4.350 0.000 0.000 0.263 148 T C 1.820 176.443 174.700 -0.128 0.000 1.050 148 T CA 1.196 63.238 62.100 -0.096 0.000 1.140 148 T CB -0.298 68.475 68.868 -0.158 0.000 0.877 148 T HN 0.321 nan 8.240 nan 0.000 0.457 149 L N 1.102 122.222 121.223 -0.173 0.000 2.042 149 L HA 0.021 4.362 4.340 0.000 0.000 0.210 149 L C 2.127 178.954 176.870 -0.072 0.000 1.076 149 L CA 1.614 56.362 54.840 -0.152 0.000 0.749 149 L CB -0.669 41.297 42.059 -0.154 0.000 0.893 149 L HN 0.216 nan 8.230 nan 0.000 0.432 150 L N -0.782 120.410 121.223 -0.052 0.000 2.083 150 L HA -0.184 4.156 4.340 0.000 0.000 0.209 150 L C 2.783 179.646 176.870 -0.012 0.000 1.083 150 L CA 1.016 55.840 54.840 -0.028 0.000 0.752 150 L CB -0.486 41.560 42.059 -0.022 0.000 0.899 150 L HN 0.278 nan 8.230 nan 0.000 0.433 151 R N -0.280 120.216 120.500 -0.006 0.000 2.115 151 R HA -0.066 4.274 4.340 0.000 0.000 0.230 151 R C 2.241 178.562 176.300 0.036 0.000 1.111 151 R CA 1.257 57.367 56.100 0.016 0.000 0.976 151 R CB -0.723 29.593 30.300 0.027 0.000 0.870 151 R HN 0.349 nan 8.270 nan 0.000 0.445 152 A N 1.370 124.218 122.820 0.045 0.000 1.877 152 A HA -0.126 4.195 4.320 0.000 0.000 0.216 152 A C 2.113 179.731 177.584 0.058 0.000 1.186 152 A CA 1.078 53.163 52.037 0.081 0.000 0.620 152 A CB -0.355 18.702 19.000 0.095 0.000 0.822 152 A HN 0.081 nan 8.150 nan 0.000 0.443 153 L N -0.219 121.022 121.223 0.030 0.000 2.141 153 L HA -0.135 4.206 4.340 0.000 0.000 0.209 153 L C 2.584 179.457 176.870 0.005 0.000 1.094 153 L CA 1.770 56.623 54.840 0.022 0.000 0.763 153 L CB -1.227 40.821 42.059 -0.018 0.000 0.908 153 L HN 0.486 nan 8.230 nan 0.000 0.437 154 Q N -1.226 118.574 119.800 0.001 0.000 2.079 154 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 154 Q C 2.344 178.337 176.000 -0.013 0.000 0.974 154 Q CA 1.573 57.371 55.803 -0.007 0.000 0.840 154 Q CB -0.232 28.503 28.738 -0.005 0.000 0.898 154 Q HN 0.538 nan 8.270 nan 0.000 0.430 155 A N 0.515 123.334 122.820 -0.001 0.000 1.902 155 A HA -0.176 4.144 4.320 0.000 0.000 0.217 155 A C 1.925 179.491 177.584 -0.030 0.000 1.181 155 A CA 1.071 53.101 52.037 -0.012 0.000 0.623 155 A CB -0.478 18.527 19.000 0.010 0.000 0.818 155 A HN 0.230 nan 8.150 nan 0.000 0.443 156 L N -0.235 120.986 121.223 -0.003 0.000 1.994 156 L HA -0.220 4.121 4.340 0.000 0.000 0.208 156 L C 2.682 179.536 176.870 -0.027 0.000 1.071 156 L CA 2.411 57.248 54.840 -0.006 0.000 0.745 156 L CB -1.425 40.690 42.059 0.093 0.000 0.892 156 L HN 0.675 nan 8.230 nan 0.000 0.431 157 Q N -0.802 118.989 119.800 -0.015 0.000 2.112 157 Q HA -0.269 4.071 4.340 0.000 0.000 0.206 157 Q C 2.204 178.133 176.000 -0.119 0.000 0.987 157 Q CA 1.931 57.721 55.803 -0.023 0.000 0.858 157 Q CB -0.086 28.647 28.738 -0.008 0.000 0.905 157 Q HN 0.541 nan 8.270 nan 0.000 0.420 158 Q N -0.172 119.545 119.800 -0.138 0.000 2.181 158 Q HA -0.182 4.158 4.340 0.000 0.000 0.205 158 Q C 1.028 176.774 176.000 -0.425 0.000 0.980 158 Q CA 1.510 57.182 55.803 -0.217 0.000 0.862 158 Q CB 0.132 28.795 28.738 -0.126 0.000 0.905 158 Q HN 0.524 nan 8.270 nan 0.000 0.429 159 E N -0.741 119.258 120.200 -0.335 0.000 2.465 159 E HA -0.024 4.326 4.350 0.000 0.000 0.191 159 E C -0.573 175.852 176.600 -0.292 0.000 1.053 159 E CA -0.065 56.137 56.400 -0.330 0.000 0.869 159 E CB 0.328 29.937 29.700 -0.152 0.000 0.977 159 E HN 0.347 nan 8.360 nan 0.000 0.483 160 H N -1.370 117.695 119.070 -0.009 0.000 3.211 160 H HA -0.175 4.380 4.556 -0.001 0.000 0.240 160 H C 0.669 176.051 175.328 0.090 0.000 1.148 160 H CA 1.113 57.157 56.048 -0.006 0.000 1.160 160 H CB -1.511 28.220 29.762 -0.052 0.000 1.232 160 H HN 0.251 nan 8.280 nan 0.000 0.321 161 K N 0.506 120.993 120.400 0.145 0.000 2.444 161 K HA 0.482 4.803 4.320 0.000 0.000 0.193 161 K C 0.838 177.705 176.600 0.445 0.000 1.024 161 K CA 0.789 57.204 56.287 0.213 0.000 1.077 161 K CB 0.857 33.223 32.500 -0.224 0.000 0.833 161 K HN 0.351 nan 8.250 nan 0.000 0.517 162 A N 1.322 124.373 122.820 0.385 0.000 2.594 162 A HA 0.369 4.689 4.320 0.000 0.000 0.296 162 A C -1.768 175.976 177.584 0.267 0.000 1.061 162 A CA -0.716 51.439 52.037 0.196 0.000 0.689 162 A CB 1.478 20.437 19.000 -0.069 0.000 1.280 162 A HN 0.094 nan 8.150 nan 0.000 0.406 163 E N 1.690 122.033 120.200 0.238 0.000 2.224 163 E HA 0.599 4.949 4.350 0.000 0.000 0.265 163 E C -1.314 175.296 176.600 0.017 0.000 0.878 163 E CA -0.543 55.971 56.400 0.191 0.000 0.759 163 E CB 1.134 31.048 29.700 0.356 0.000 1.164 163 E HN 0.586 nan 8.360 nan 0.000 0.414 164 I N 4.697 125.266 120.570 -0.003 0.000 2.428 164 I HA 0.210 4.380 4.170 0.000 0.000 0.289 164 I C -0.256 175.858 176.117 -0.005 0.000 1.019 164 I CA -0.521 60.760 61.300 -0.031 0.000 1.351 164 I CB 0.871 38.853 38.000 -0.029 0.000 1.412 164 I HN 0.466 nan 8.210 nan 0.000 0.513 165 I N 4.796 125.360 120.570 -0.009 0.000 2.330 165 I HA 0.163 4.333 4.170 0.000 0.000 0.289 165 I C 1.061 177.181 176.117 0.004 0.000 1.001 165 I CA 0.049 61.352 61.300 0.004 0.000 1.193 165 I CB 1.494 39.499 38.000 0.008 0.000 1.345 165 I HN 0.659 nan 8.210 nan 0.000 0.461 166 T N 1.828 116.385 114.554 0.006 0.000 3.054 166 T HA 0.180 4.530 4.350 0.000 0.000 0.255 166 T C 0.468 175.171 174.700 0.005 0.000 1.035 166 T CA -0.225 61.877 62.100 0.004 0.000 0.941 166 T CB -0.342 68.528 68.868 0.003 0.000 1.026 166 T HN 0.311 nan 8.240 nan 0.000 0.533 167 V N 1.061 120.979 119.914 0.006 0.000 2.655 167 V HA 0.340 4.461 4.120 0.000 0.000 0.300 167 V C 1.296 177.392 176.094 0.004 0.000 1.044 167 V CA -0.163 62.140 62.300 0.005 0.000 1.095 167 V CB 0.558 32.384 31.823 0.005 0.000 0.952 167 V HN 0.281 nan 8.190 nan 0.000 0.485 168 S N 2.605 118.306 115.700 0.001 0.000 2.419 168 S HA -0.153 4.317 4.470 0.000 0.000 0.233 168 S C 1.477 176.075 174.600 -0.002 0.000 1.016 168 S CA 1.471 59.670 58.200 -0.001 0.000 0.974 168 S CB -0.454 62.744 63.200 -0.003 0.000 0.786 168 S HN 1.068 nan 8.310 nan 0.000 0.492 169 D N 0.774 121.173 120.400 -0.001 0.000 2.363 169 D HA 0.083 4.723 4.640 0.000 0.000 0.226 169 D C 0.771 177.071 176.300 0.000 0.000 1.020 169 D CA 0.524 54.523 54.000 -0.002 0.000 0.892 169 D CB -0.109 40.690 40.800 -0.001 0.000 0.900 169 D HN 0.402 nan 8.370 nan 0.000 0.531 170 G N 0.527 109.329 108.800 0.004 0.000 3.876 170 G HA2 0.122 4.083 3.960 0.000 0.000 0.249 170 G HA3 0.122 4.083 3.960 0.000 0.000 0.249 170 G C -0.665 174.243 174.900 0.014 0.000 3.894 170 G CA -0.953 44.152 45.100 0.009 0.000 0.527 170 G HN -0.023 nan 8.290 nan 0.000 0.244 171 R N 0.168 120.679 120.500 0.018 0.000 2.539 171 R HA 0.732 5.072 4.340 0.000 0.000 0.275 171 R C 0.818 177.140 176.300 0.037 0.000 1.077 171 R CA 1.020 57.133 56.100 0.022 0.000 1.097 171 R CB 1.460 31.772 30.300 0.021 0.000 1.018 171 R HN 0.788 nan 8.270 nan 0.000 0.483 172 G N -0.024 108.794 108.800 0.029 0.000 2.404 172 G HA2 0.264 4.224 3.960 0.000 0.000 0.253 172 G HA3 0.264 4.224 3.960 0.000 0.000 0.253 172 G C -1.919 172.980 174.900 -0.001 0.000 1.253 172 G CA -0.359 44.767 45.100 0.044 0.000 0.917 172 G HN 0.542 nan 8.290 nan 0.000 0.480 173 V N 0.009 119.914 119.914 -0.014 0.000 2.969 173 V HA 0.794 4.914 4.120 0.000 0.000 0.304 173 V C -1.195 174.771 176.094 -0.213 0.000 1.192 173 V CA -0.677 61.522 62.300 -0.167 0.000 0.962 173 V CB 1.920 33.559 31.823 -0.306 0.000 1.045 173 V HN 1.025 nan 8.190 nan 0.000 0.428 174 K N 4.972 125.180 120.400 -0.320 0.000 2.244 174 K HA 0.657 4.977 4.320 0.000 0.000 0.260 174 K C -1.586 174.579 176.600 -0.726 0.000 0.951 174 K CA -0.470 55.573 56.287 -0.407 0.000 0.826 174 K CB 1.298 33.575 32.500 -0.372 0.000 1.108 174 K HN 0.538 nan 8.250 nan 0.000 0.433 175 F N 3.588 123.351 119.950 -0.313 0.000 2.425 175 F HA 0.478 5.005 4.527 0.000 0.000 0.331 175 F C -0.100 175.411 175.800 -0.481 0.000 1.085 175 F CA -0.442 57.432 58.000 -0.211 0.000 1.028 175 F CB 0.882 39.922 39.000 0.066 0.000 1.177 175 F HN 0.391 nan 8.300 nan 0.000 0.487 176 F N 0.000 120.203 119.950 0.422 0.000 2.286 176 F HA 0.000 4.528 4.527 0.001 0.000 0.279 176 F CA 0.000 58.172 58.000 0.286 0.000 1.383 176 F CB 0.000 39.116 39.000 0.193 0.000 1.145 176 F HN 0.000 nan 8.300 nan 0.000 0.574