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 1ulm_1_B DATA FIRST_RESID 101 DATA SEQUENCE APEcGERASG KRcPNGKccS QWGYcGTTDN YcGQGcQSQc DYWRcGRDFG DATA SEQUENCE GRLcEEDMcc SKYGWcGYSD DHcEDGcQSQ cD 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 0.244 101 A C 0.000 177.553 177.584 -0.051 0.000 1.274 101 A CA 0.000 52.099 52.037 0.104 0.000 0.836 101 A CB 0.000 19.122 19.000 0.202 0.000 0.831 102 P HA 0.216 nan 4.420 nan 0.000 0.266 102 P C 0.137 177.258 177.300 -0.298 0.000 1.195 102 P CA 0.908 63.741 63.100 -0.446 0.000 0.768 102 P CB 0.454 32.022 31.700 -0.221 0.000 0.838 103 E N 0.380 120.374 120.200 -0.342 0.000 2.601 103 E HA 0.212 4.560 4.350 -0.003 0.000 0.219 103 E C -0.099 176.448 176.600 -0.089 0.000 0.964 103 E CA -0.353 55.963 56.400 -0.140 0.000 1.050 103 E CB -0.083 29.578 29.700 -0.064 0.000 1.068 103 E HN 0.487 nan 8.360 nan 0.000 0.496 104 c N -1.565 116.970 118.600 -0.108 0.000 3.321 104 c HA 0.902 5.470 4.570 -0.003 0.000 0.329 104 c C 0.649 174.711 174.090 -0.048 0.000 1.394 104 c CA 0.074 56.374 56.329 -0.048 0.000 1.291 104 c CB 1.105 43.610 42.510 -0.008 0.000 1.606 104 c HN 0.633 nan 8.230 nan 0.000 0.463 105 G N 0.826 109.610 108.800 -0.025 0.000 2.660 105 G HA2 -0.061 3.897 3.960 -0.003 0.000 0.247 105 G HA3 -0.061 3.897 3.960 -0.003 0.000 0.247 105 G C 0.092 174.975 174.900 -0.029 0.000 1.328 105 G CA 0.337 45.422 45.100 -0.025 0.000 0.884 105 G HN 1.088 nan 8.290 nan 0.000 0.531 106 E N 0.095 120.277 120.200 -0.030 0.000 2.160 106 E HA -0.132 4.216 4.350 -0.003 0.000 0.195 106 E C 2.215 178.799 176.600 -0.027 0.000 0.991 106 E CA 1.169 57.553 56.400 -0.027 0.000 0.810 106 E CB -0.050 29.632 29.700 -0.030 0.000 0.742 106 E HN 0.437 nan 8.360 nan 0.000 0.466 107 R N -0.293 120.187 120.500 -0.033 0.000 2.391 107 R HA 0.227 4.565 4.340 -0.003 0.000 0.249 107 R C 0.464 176.742 176.300 -0.037 0.000 0.957 107 R CA 0.147 56.230 56.100 -0.029 0.000 1.093 107 R CB 0.791 31.077 30.300 -0.025 0.000 1.156 107 R HN -0.063 nan 8.270 nan 0.000 0.526 108 A N 0.301 123.098 122.820 -0.038 0.000 2.663 108 A HA 0.250 4.568 4.320 -0.003 0.000 0.273 108 A C 0.328 177.896 177.584 -0.027 0.000 0.932 108 A CA -0.443 51.570 52.037 -0.040 0.000 1.055 108 A CB 0.421 19.384 19.000 -0.060 0.000 1.206 108 A HN 0.098 nan 8.150 nan 0.000 0.485 109 S N -0.879 114.809 115.700 -0.020 0.000 3.561 109 S HA -0.190 4.278 4.470 -0.003 0.000 0.318 109 S C 1.549 176.141 174.600 -0.013 0.000 1.181 109 S CA 1.448 59.640 58.200 -0.015 0.000 0.916 109 S CB -1.729 61.464 63.200 -0.012 0.000 0.966 109 S HN 2.533 nan 8.310 nan 0.000 0.550 110 G N 0.488 109.279 108.800 -0.015 0.000 2.148 110 G HA2 -0.366 3.592 3.960 -0.003 0.000 0.254 110 G HA3 -0.366 3.592 3.960 -0.003 0.000 0.254 110 G C -0.076 174.818 174.900 -0.010 0.000 0.981 110 G CA 0.831 45.924 45.100 -0.012 0.000 0.670 110 G HN 0.861 nan 8.290 nan 0.000 0.528 111 K N 0.442 120.835 120.400 -0.013 0.000 2.485 111 K HA 0.337 4.655 4.320 -0.003 0.000 0.277 111 K C 0.868 177.465 176.600 -0.005 0.000 0.990 111 K CA -0.156 56.125 56.287 -0.010 0.000 0.994 111 K CB 0.266 32.758 32.500 -0.014 0.000 0.906 111 K HN 0.358 nan 8.250 nan 0.000 0.488 112 R N 2.316 122.816 120.500 -0.000 0.000 2.573 112 R HA 0.286 4.624 4.340 -0.003 0.000 0.272 112 R C -0.523 175.781 176.300 0.007 0.000 1.009 112 R CA -0.845 55.259 56.100 0.006 0.000 1.059 112 R CB 1.136 31.440 30.300 0.008 0.000 1.112 112 R HN 0.676 nan 8.270 nan 0.000 0.517 113 c N 3.252 121.859 118.600 0.012 0.000 2.539 113 c HA 0.341 4.909 4.570 -0.003 0.000 0.392 113 c C -1.636 172.457 174.090 0.004 0.000 1.269 113 c CA -1.033 55.300 56.329 0.007 0.000 2.250 113 c CB 0.361 42.875 42.510 0.006 0.000 2.584 113 c HN 0.590 nan 8.230 nan 0.000 0.589 114 P HA 0.146 nan 4.420 nan 0.000 0.276 114 P C -0.091 177.209 177.300 0.001 0.000 1.252 114 P CA 0.141 63.240 63.100 -0.001 0.000 0.802 114 P CB 0.403 32.101 31.700 -0.004 0.000 1.035 115 N N -0.115 118.589 118.700 0.007 0.000 2.765 115 N HA -0.225 4.513 4.740 -0.003 0.000 0.248 115 N C 0.991 176.536 175.510 0.058 0.000 1.063 115 N CA 1.862 54.925 53.050 0.021 0.000 0.862 115 N CB -1.760 36.739 38.487 0.020 0.000 1.145 115 N HN 0.940 nan 8.380 nan 0.000 0.581 116 G N -0.679 108.150 108.800 0.048 0.000 2.136 116 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.242 116 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.242 116 G C 0.107 175.100 174.900 0.154 0.000 0.989 116 G CA 0.609 45.760 45.100 0.085 0.000 0.682 116 G HN 0.371 nan 8.290 nan 0.000 0.522 117 K N -0.384 120.031 120.400 0.026 0.000 2.380 117 K HA 0.282 4.600 4.320 -0.003 0.000 0.267 117 K C 0.995 177.570 176.600 -0.043 0.000 0.990 117 K CA -0.015 56.193 56.287 -0.133 0.000 0.946 117 K CB 0.556 32.952 32.500 -0.173 0.000 0.937 117 K HN 0.273 nan 8.250 nan 0.000 0.491 118 c N 1.286 119.850 118.600 -0.059 0.000 2.601 118 c HA 0.128 4.696 4.570 -0.003 0.000 0.409 118 c C 1.072 175.244 174.090 0.137 0.000 1.293 118 c CA -1.036 55.340 56.329 0.078 0.000 2.101 118 c CB 0.051 42.653 42.510 0.153 0.000 2.639 118 c HN 0.717 nan 8.230 nan 0.000 0.592 119 c N 4.830 123.512 118.600 0.138 0.000 2.239 119 c HA 0.560 5.128 4.570 -0.003 0.000 0.325 119 c C 0.960 175.153 174.090 0.172 0.000 1.231 119 c CA -0.309 56.113 56.329 0.155 0.000 1.652 119 c CB -1.209 41.348 42.510 0.078 0.000 2.284 119 c HN 1.088 nan 8.230 nan 0.000 0.499 120 S N 4.147 120.012 115.700 0.275 0.000 2.596 120 S HA 0.031 4.498 4.470 -0.003 0.000 0.260 120 S C 1.119 175.729 174.600 0.016 0.000 1.336 120 S CA 0.247 58.559 58.200 0.187 0.000 0.993 120 S CB 0.538 63.902 63.200 0.274 0.000 0.923 120 S HN 0.937 nan 8.310 nan 0.000 0.567 121 Q N 0.356 119.998 119.800 -0.263 0.000 2.291 121 Q HA -0.076 4.262 4.340 -0.003 0.000 0.206 121 Q C 0.748 176.432 176.000 -0.527 0.000 0.976 121 Q CA 1.431 56.906 55.803 -0.547 0.000 0.875 121 Q CB -0.066 28.064 28.738 -1.014 0.000 0.927 121 Q HN 0.921 nan 8.270 nan 0.000 0.450 122 W N -0.569 120.763 121.300 0.054 0.000 3.290 122 W HA 0.311 4.969 4.660 -0.003 0.000 0.287 122 W C 0.838 177.391 176.519 0.057 0.000 1.288 122 W CA 0.635 58.039 57.345 0.099 0.000 1.725 122 W CB 0.435 29.998 29.460 0.172 0.000 1.103 122 W HN 0.404 nan 8.180 nan 0.000 0.670 123 G N 0.514 109.398 108.800 0.139 0.000 2.165 123 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.226 123 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.226 123 G C -0.780 173.959 174.900 -0.269 0.000 1.035 123 G CA -0.375 44.679 45.100 -0.077 0.000 0.744 123 G HN 0.230 nan 8.290 nan 0.000 0.501 124 Y N -1.130 119.308 120.300 0.230 0.000 2.536 124 Y HA 0.624 5.172 4.550 -0.003 0.000 0.347 124 Y C 0.901 177.013 175.900 0.353 0.000 1.000 124 Y CA -1.060 57.205 58.100 0.274 0.000 1.051 124 Y CB 1.594 40.255 38.460 0.335 0.000 1.259 124 Y HN 0.271 nan 8.280 nan 0.000 0.468 125 c N 1.895 120.699 118.600 0.340 0.000 2.388 125 c HA 0.913 5.481 4.570 -0.003 0.000 0.362 125 c C 0.772 174.662 174.090 -0.333 0.000 1.266 125 c CA -0.285 56.095 56.329 0.086 0.000 2.028 125 c CB -0.244 42.272 42.510 0.009 0.000 2.440 125 c HN 0.998 nan 8.230 nan 0.000 0.547 126 G N 1.235 109.663 108.800 -0.619 0.000 2.488 126 G HA2 0.574 4.532 3.960 -0.003 0.000 0.301 126 G HA3 0.574 4.532 3.960 -0.003 0.000 0.301 126 G C 0.011 174.547 174.900 -0.606 0.000 1.339 126 G CA 0.399 44.791 45.100 -1.180 0.000 0.803 126 G HN 0.655 nan 8.290 nan 0.000 0.482 127 T N -2.996 111.295 114.554 -0.438 0.000 3.058 127 T HA 0.322 4.670 4.350 -0.003 0.000 0.278 127 T C 1.124 175.993 174.700 0.281 0.000 0.974 127 T CA 1.157 63.125 62.100 -0.220 0.000 0.893 127 T CB -0.081 68.482 68.868 -0.507 0.000 1.138 127 T HN 1.084 nan 8.240 nan 0.000 0.529 128 T N -0.150 114.571 114.554 0.277 0.000 2.770 128 T HA 0.322 4.670 4.350 -0.003 0.000 0.281 128 T C 0.932 175.840 174.700 0.346 0.000 0.981 128 T CA 0.118 62.416 62.100 0.330 0.000 0.955 128 T CB 0.998 70.044 68.868 0.295 0.000 1.060 128 T HN -0.000 nan 8.240 nan 0.000 0.531 129 D N -0.010 120.521 120.400 0.218 0.000 2.144 129 D HA -0.144 4.494 4.640 -0.003 0.000 0.199 129 D C 1.747 178.155 176.300 0.180 0.000 0.984 129 D CA 1.060 55.165 54.000 0.174 0.000 0.834 129 D CB -0.255 40.602 40.800 0.094 0.000 0.955 129 D HN 0.465 nan 8.370 nan 0.000 0.465 130 N N -0.913 117.878 118.700 0.153 0.000 2.443 130 N HA -0.141 4.597 4.740 -0.003 0.000 0.184 130 N C 0.785 176.294 175.510 -0.001 0.000 1.037 130 N CA 0.763 53.847 53.050 0.057 0.000 0.896 130 N CB -0.032 38.385 38.487 -0.116 0.000 0.959 130 N HN 0.480 nan 8.380 nan 0.000 0.442 131 Y N -0.877 119.539 120.300 0.194 0.000 2.464 131 Y HA 0.135 4.683 4.550 -0.004 0.000 0.288 131 Y C 2.298 178.287 175.900 0.148 0.000 1.133 131 Y CA 0.232 58.439 58.100 0.179 0.000 1.223 131 Y CB -0.051 38.488 38.460 0.131 0.000 1.187 131 Y HN 0.002 nan 8.280 nan 0.000 0.539 132 c N -0.375 118.424 118.600 0.333 0.000 2.735 132 c HA 0.364 4.932 4.570 -0.003 0.000 0.271 132 c C 2.100 176.318 174.090 0.213 0.000 1.281 132 c CA 0.147 56.639 56.329 0.272 0.000 1.719 132 c CB -1.197 41.531 42.510 0.362 0.000 2.024 132 c HN 0.580 nan 8.230 nan 0.000 0.566 133 G N -0.088 108.824 108.800 0.187 0.000 2.711 133 G HA2 0.121 4.079 3.960 -0.003 0.000 0.186 133 G HA3 0.121 4.079 3.960 -0.003 0.000 0.186 133 G C -0.074 174.882 174.900 0.094 0.000 1.635 133 G CA -0.183 44.999 45.100 0.137 0.000 1.065 133 G HN 0.480 nan 8.290 nan 0.000 0.545 134 Q N 0.060 119.901 119.800 0.068 0.000 2.300 134 Q HA 0.366 4.704 4.340 -0.003 0.000 0.280 134 Q C 1.152 177.134 176.000 -0.030 0.000 1.033 134 Q CA 0.945 56.764 55.803 0.028 0.000 0.903 134 Q CB 0.214 28.969 28.738 0.029 0.000 1.195 134 Q HN 1.155 nan 8.270 nan 0.000 0.386 135 G N 2.551 111.313 108.800 -0.064 0.000 2.195 135 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.246 135 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.246 135 G C 0.278 175.103 174.900 -0.126 0.000 0.984 135 G CA -0.093 44.913 45.100 -0.157 0.000 0.633 135 G HN 0.875 nan 8.290 nan 0.000 0.525 136 c N 1.258 119.839 118.600 -0.032 0.000 2.538 136 c HA 0.427 4.995 4.570 -0.003 0.000 0.408 136 c C 2.053 176.146 174.090 0.004 0.000 1.421 136 c CA 1.216 57.556 56.329 0.020 0.000 1.642 136 c CB 0.200 42.762 42.510 0.086 0.000 2.553 136 c HN 0.640 nan 8.230 nan 0.000 0.604 137 Q N 2.501 122.305 119.800 0.007 0.000 2.226 137 Q HA 0.129 4.466 4.340 -0.003 0.000 0.199 137 Q C 0.743 176.755 176.000 0.020 0.000 0.945 137 Q CA 1.091 56.894 55.803 -0.001 0.000 0.861 137 Q CB 0.188 28.918 28.738 -0.014 0.000 0.953 137 Q HN 0.929 nan 8.270 nan 0.000 0.490 138 S N -1.427 114.297 115.700 0.040 0.000 2.570 138 S HA 0.254 4.722 4.470 -0.003 0.000 0.270 138 S C -0.802 173.835 174.600 0.061 0.000 1.149 138 S CA -0.885 57.341 58.200 0.043 0.000 0.837 138 S CB 1.763 64.981 63.200 0.030 0.000 1.124 138 S HN 0.260 nan 8.310 nan 0.000 0.465 139 Q N -0.494 119.342 119.800 0.060 0.000 2.453 139 Q HA -0.203 4.135 4.340 -0.003 0.000 0.294 139 Q C 0.462 176.519 176.000 0.096 0.000 1.295 139 Q CA 0.730 56.574 55.803 0.069 0.000 0.853 139 Q CB -2.473 26.302 28.738 0.061 0.000 1.193 139 Q HN 0.785 nan 8.270 nan 0.000 0.461 140 c N -0.192 118.470 118.600 0.103 0.000 2.511 140 c HA -0.048 4.520 4.570 -0.003 0.000 0.277 140 c C 1.036 175.217 174.090 0.150 0.000 1.451 140 c CA 0.030 56.441 56.329 0.137 0.000 1.735 140 c CB -0.261 42.323 42.510 0.125 0.000 1.704 140 c HN 0.441 nan 8.230 nan 0.000 0.571 141 D N -0.541 119.913 120.400 0.090 0.000 2.615 141 D HA 0.057 4.695 4.640 -0.003 0.000 0.236 141 D C 0.968 177.209 176.300 -0.098 0.000 1.233 141 D CA -0.185 53.802 54.000 -0.023 0.000 0.829 141 D CB -0.309 40.452 40.800 -0.065 0.000 1.024 141 D HN 0.568 nan 8.370 nan 0.000 0.490 142 Y N -0.147 120.070 120.300 -0.138 0.000 2.241 142 Y HA -0.238 4.310 4.550 -0.004 0.000 0.286 142 Y C 1.078 176.709 175.900 -0.449 0.000 1.166 142 Y CA 1.597 59.509 58.100 -0.314 0.000 1.203 142 Y CB -0.047 38.175 38.460 -0.396 0.000 0.977 142 Y HN 0.035 nan 8.280 nan 0.000 0.529 143 W N 1.048 122.334 121.300 -0.024 0.000 3.290 143 W HA 0.175 4.834 4.660 -0.002 0.000 0.287 143 W C 0.544 176.856 176.519 -0.346 0.000 1.288 143 W CA -0.495 56.812 57.345 -0.063 0.000 1.725 143 W CB 0.142 29.772 29.460 0.283 0.000 1.103 143 W HN -0.317 nan 8.180 nan 0.000 0.670 144 R N 0.752 120.948 120.500 -0.507 0.000 2.596 144 R HA 0.647 4.985 4.340 -0.003 0.000 0.267 144 R C 0.055 175.907 176.300 -0.746 0.000 1.026 144 R CA -0.613 54.880 56.100 -1.012 0.000 1.087 144 R CB 0.359 29.508 30.300 -1.919 0.000 1.132 144 R HN 0.061 nan 8.270 nan 0.000 0.531 145 c N -3.311 114.905 118.600 -0.640 0.000 3.216 145 c HA 0.852 5.420 4.570 -0.003 0.000 0.346 145 c C 0.306 174.398 174.090 0.003 0.000 1.384 145 c CA -0.119 56.071 56.329 -0.231 0.000 1.208 145 c CB 0.968 43.378 42.510 -0.168 0.000 1.483 145 c HN 1.141 nan 8.230 nan 0.000 0.453 146 G N 1.386 110.215 108.800 0.048 0.000 2.610 146 G HA2 0.078 4.036 3.960 -0.003 0.000 0.304 146 G HA3 0.078 4.036 3.960 -0.003 0.000 0.304 146 G C 0.286 175.245 174.900 0.099 0.000 1.309 146 G CA 0.757 45.902 45.100 0.075 0.000 0.906 146 G HN 1.926 nan 8.290 nan 0.000 0.521 147 R N -0.656 119.873 120.500 0.050 0.000 2.103 147 R HA -0.087 4.251 4.340 -0.003 0.000 0.242 147 R C 1.405 177.685 176.300 -0.032 0.000 1.142 147 R CA 2.235 58.340 56.100 0.008 0.000 0.960 147 R CB -0.543 29.751 30.300 -0.010 0.000 0.858 147 R HN 0.457 nan 8.270 nan 0.000 0.439 148 D N 0.001 120.374 120.400 -0.045 0.000 2.392 148 D HA -0.073 4.565 4.640 -0.003 0.000 0.228 148 D C -0.197 175.669 176.300 -0.723 0.000 1.003 148 D CA 0.937 54.748 54.000 -0.316 0.000 0.917 148 D CB 0.072 40.678 40.800 -0.323 0.000 0.890 148 D HN 0.296 nan 8.370 nan 0.000 0.532 149 F N -0.517 119.391 119.950 -0.070 0.000 2.576 149 F HA 0.318 4.843 4.527 -0.003 0.000 0.365 149 F C 1.235 176.996 175.800 -0.065 0.000 1.506 149 F CA -0.768 57.186 58.000 -0.076 0.000 1.113 149 F CB 0.950 39.887 39.000 -0.106 0.000 1.293 149 F HN -0.138 nan 8.300 nan 0.000 0.540 150 G N 0.204 109.014 108.800 0.017 0.000 2.258 150 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.274 150 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.274 150 G C 1.268 176.178 174.900 0.017 0.000 1.021 150 G CA 0.520 45.625 45.100 0.008 0.000 0.798 150 G HN 1.488 nan 8.290 nan 0.000 0.507 151 G N -1.165 107.653 108.800 0.029 0.000 2.258 151 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.274 151 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.274 151 G C 0.532 175.437 174.900 0.008 0.000 1.021 151 G CA 1.203 46.314 45.100 0.018 0.000 0.798 151 G HN 1.114 nan 8.290 nan 0.000 0.507 152 R N -0.615 119.895 120.500 0.018 0.000 2.623 152 R HA 0.374 4.712 4.340 -0.003 0.000 0.271 152 R C 0.697 176.963 176.300 -0.058 0.000 1.043 152 R CA -0.095 55.990 56.100 -0.025 0.000 1.083 152 R CB 0.092 30.371 30.300 -0.036 0.000 0.974 152 R HN 0.327 nan 8.270 nan 0.000 0.436 153 L N 3.413 124.591 121.223 -0.076 0.000 2.343 153 L HA 0.308 4.646 4.340 -0.003 0.000 0.275 153 L C 0.171 176.954 176.870 -0.145 0.000 1.056 153 L CA -1.024 53.765 54.840 -0.086 0.000 0.804 153 L CB 1.558 43.579 42.059 -0.064 0.000 1.203 153 L HN 0.686 nan 8.230 nan 0.000 0.440 154 c N 1.514 120.022 118.600 -0.152 0.000 2.652 154 c HA 0.139 4.707 4.570 -0.003 0.000 0.412 154 c C 0.858 174.810 174.090 -0.230 0.000 1.294 154 c CA -0.717 55.474 56.329 -0.231 0.000 2.127 154 c CB -0.120 42.275 42.510 -0.191 0.000 2.691 154 c HN 0.632 nan 8.230 nan 0.000 0.615 155 E N 0.775 120.768 120.200 -0.345 0.000 2.351 155 E HA 0.115 4.463 4.350 -0.003 0.000 0.255 155 E C 0.539 177.050 176.600 -0.148 0.000 1.188 155 E CA -0.081 56.173 56.400 -0.244 0.000 0.940 155 E CB 0.237 29.749 29.700 -0.313 0.000 1.094 155 E HN 0.703 nan 8.360 nan 0.000 0.474 156 E N 0.305 120.483 120.200 -0.037 0.000 2.539 156 E HA -0.269 4.079 4.350 -0.003 0.000 0.253 156 E C -0.942 175.719 176.600 0.101 0.000 1.145 156 E CA 0.697 57.139 56.400 0.069 0.000 0.738 156 E CB -1.239 28.542 29.700 0.135 0.000 1.308 156 E HN 0.559 nan 8.360 nan 0.000 0.409 157 D N -1.045 119.374 120.400 0.033 0.000 2.737 157 D HA -0.223 4.414 4.640 -0.003 0.000 0.233 157 D C -0.120 176.206 176.300 0.042 0.000 1.155 157 D CA 1.552 55.584 54.000 0.052 0.000 0.667 157 D CB -0.497 40.366 40.800 0.104 0.000 1.060 157 D HN 0.414 nan 8.370 nan 0.000 0.427 158 M N -0.249 119.275 119.600 -0.127 0.000 2.288 158 M HA 0.271 4.749 4.480 -0.003 0.000 0.334 158 M C 0.517 176.743 176.300 -0.123 0.000 1.150 158 M CA -0.466 54.650 55.300 -0.306 0.000 1.118 158 M CB 1.111 33.423 32.600 -0.480 0.000 1.501 158 M HN 0.062 nan 8.290 nan 0.000 0.462 159 c N 0.962 119.521 118.600 -0.069 0.000 2.605 159 c HA 0.235 4.803 4.570 -0.003 0.000 0.404 159 c C 0.424 174.544 174.090 0.050 0.000 1.284 159 c CA -1.144 55.201 56.329 0.026 0.000 2.199 159 c CB 0.066 42.634 42.510 0.097 0.000 2.647 159 c HN 0.885 nan 8.230 nan 0.000 0.604 160 c N 4.695 123.326 118.600 0.052 0.000 2.223 160 c HA 0.536 5.104 4.570 -0.003 0.000 0.324 160 c C 0.996 175.149 174.090 0.104 0.000 1.196 160 c CA -0.323 56.045 56.329 0.066 0.000 1.628 160 c CB -1.487 41.030 42.510 0.012 0.000 2.229 160 c HN 1.090 nan 8.230 nan 0.000 0.486 161 S N 5.319 121.135 115.700 0.194 0.000 2.587 161 S HA 0.092 4.560 4.470 -0.003 0.000 0.260 161 S C 1.389 176.014 174.600 0.041 0.000 1.353 161 S CA -0.095 58.195 58.200 0.149 0.000 0.995 161 S CB 0.603 63.938 63.200 0.226 0.000 0.912 161 S HN 0.879 nan 8.310 nan 0.000 0.568 162 K N 0.313 120.637 120.400 -0.127 0.000 2.360 162 K HA -0.107 4.211 4.320 -0.003 0.000 0.201 162 K C 0.513 176.908 176.600 -0.342 0.000 1.046 162 K CA 1.235 57.344 56.287 -0.296 0.000 0.945 162 K CB -0.401 31.811 32.500 -0.481 0.000 0.750 162 K HN 0.850 nan 8.250 nan 0.000 0.464 163 Y N -0.395 119.981 120.300 0.127 0.000 2.457 163 Y HA 0.231 4.779 4.550 -0.003 0.000 0.263 163 Y C 1.309 177.323 175.900 0.191 0.000 1.164 163 Y CA 0.297 58.515 58.100 0.196 0.000 1.274 163 Y CB 0.380 39.008 38.460 0.280 0.000 1.097 163 Y HN 0.239 nan 8.280 nan 0.000 0.523 164 G N -0.913 108.001 108.800 0.190 0.000 2.149 164 G HA2 -0.277 3.680 3.960 -0.003 0.000 0.235 164 G HA3 -0.277 3.680 3.960 -0.003 0.000 0.235 164 G C -0.561 174.204 174.900 -0.225 0.000 1.018 164 G CA -0.361 44.747 45.100 0.012 0.000 0.728 164 G HN 0.341 nan 8.290 nan 0.000 0.508 165 W N -0.809 120.575 121.300 0.140 0.000 2.666 165 W HA 0.640 5.299 4.660 -0.002 0.000 0.334 165 W C 0.567 177.210 176.519 0.207 0.000 1.051 165 W CA -1.120 56.321 57.345 0.160 0.000 1.224 165 W CB 1.319 30.911 29.460 0.220 0.000 1.405 165 W HN 0.251 nan 8.180 nan 0.000 0.513 166 c N 2.774 121.601 118.600 0.378 0.000 2.452 166 c HA 0.925 5.493 4.570 -0.003 0.000 0.379 166 c C 0.859 174.975 174.090 0.043 0.000 1.275 166 c CA -0.032 56.407 56.329 0.182 0.000 2.056 166 c CB -0.329 42.232 42.510 0.085 0.000 2.506 166 c HN 0.821 nan 8.230 nan 0.000 0.560 167 G N 1.049 109.681 108.800 -0.280 0.000 2.550 167 G HA2 0.505 4.463 3.960 -0.003 0.000 0.293 167 G HA3 0.505 4.463 3.960 -0.003 0.000 0.293 167 G C -1.081 173.535 174.900 -0.474 0.000 1.402 167 G CA -0.186 44.489 45.100 -0.709 0.000 0.784 167 G HN 0.490 nan 8.290 nan 0.000 0.482 168 Y N 0.456 120.660 120.300 -0.159 0.000 2.483 168 Y HA 0.295 4.843 4.550 -0.004 0.000 0.258 168 Y C 2.174 178.104 175.900 0.050 0.000 1.083 168 Y CA 0.129 58.224 58.100 -0.009 0.000 1.283 168 Y CB 0.426 38.891 38.460 0.008 0.000 1.178 168 Y HN 0.583 nan 8.280 nan 0.000 0.515 169 S N 0.298 116.133 115.700 0.226 0.000 2.576 169 S HA -0.053 4.415 4.470 -0.003 0.000 0.272 169 S C 0.809 175.557 174.600 0.246 0.000 1.352 169 S CA -0.217 58.126 58.200 0.239 0.000 1.021 169 S CB 0.714 64.076 63.200 0.270 0.000 0.887 169 S HN 0.203 nan 8.310 nan 0.000 0.542 170 D N 0.802 121.300 120.400 0.164 0.000 2.309 170 D HA -0.029 4.609 4.640 -0.003 0.000 0.212 170 D C 0.947 177.319 176.300 0.120 0.000 0.968 170 D CA 1.039 55.115 54.000 0.128 0.000 0.882 170 D CB -0.443 40.408 40.800 0.086 0.000 0.918 170 D HN 0.685 nan 8.370 nan 0.000 0.503 171 D N -1.215 119.261 120.400 0.127 0.000 2.312 171 D HA -0.069 4.569 4.640 -0.003 0.000 0.211 171 D C 1.253 177.530 176.300 -0.038 0.000 0.964 171 D CA 0.878 54.898 54.000 0.033 0.000 0.877 171 D CB 0.075 40.858 40.800 -0.029 0.000 0.924 171 D HN 0.385 nan 8.370 nan 0.000 0.515 172 H N -2.151 116.982 119.070 0.105 0.000 2.639 172 H HA 0.268 4.822 4.556 -0.004 0.000 0.267 172 H C 1.309 176.685 175.328 0.080 0.000 0.958 172 H CA 0.300 56.415 56.048 0.111 0.000 1.221 172 H CB 0.390 30.213 29.762 0.103 0.000 1.446 172 H HN 0.145 nan 8.280 nan 0.000 0.512 173 c N 0.495 119.208 118.600 0.187 0.000 2.926 173 c HA 0.261 4.829 4.570 -0.003 0.000 0.272 173 c C 0.541 174.679 174.090 0.079 0.000 1.249 173 c CA -0.091 56.312 56.329 0.123 0.000 1.691 173 c CB -0.222 42.363 42.510 0.126 0.000 1.983 173 c HN 0.441 nan 8.230 nan 0.000 0.615 174 E N 0.509 120.750 120.200 0.069 0.000 2.393 174 E HA 0.335 4.683 4.350 -0.003 0.000 0.273 174 E C -1.414 175.201 176.600 0.025 0.000 0.918 174 E CA -0.663 55.763 56.400 0.043 0.000 0.773 174 E CB 1.256 30.982 29.700 0.044 0.000 1.275 174 E HN 0.015 nan 8.360 nan 0.000 0.451 175 D N 0.600 121.007 120.400 0.011 0.000 3.187 175 D HA -0.127 4.511 4.640 -0.003 0.000 0.244 175 D C 0.534 176.810 176.300 -0.040 0.000 1.114 175 D CA 1.788 55.785 54.000 -0.005 0.000 0.920 175 D CB -1.277 39.530 40.800 0.010 0.000 0.970 175 D HN 0.916 nan 8.370 nan 0.000 0.418 176 G N -0.174 108.600 108.800 -0.044 0.000 2.176 176 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.232 176 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.232 176 G C 0.804 175.666 174.900 -0.064 0.000 0.986 176 G CA 0.113 45.166 45.100 -0.079 0.000 0.643 176 G HN 1.144 nan 8.290 nan 0.000 0.522 177 c N 1.234 119.819 118.600 -0.024 0.000 2.590 177 c HA 0.410 4.977 4.570 -0.003 0.000 0.411 177 c C 2.059 176.148 174.090 -0.002 0.000 1.420 177 c CA 1.101 57.432 56.329 0.004 0.000 1.643 177 c CB 0.024 42.552 42.510 0.031 0.000 2.528 177 c HN 0.639 nan 8.230 nan 0.000 0.606 178 Q N 2.872 122.673 119.800 0.002 0.000 2.212 178 Q HA 0.108 4.446 4.340 -0.003 0.000 0.199 178 Q C 0.729 176.730 176.000 0.002 0.000 0.950 178 Q CA 1.062 56.864 55.803 -0.002 0.000 0.863 178 Q CB 0.131 28.869 28.738 -0.000 0.000 0.944 178 Q HN 0.939 nan 8.270 nan 0.000 0.465 179 S N -1.289 114.415 115.700 0.007 0.000 2.567 179 S HA 0.205 4.673 4.470 -0.003 0.000 0.270 179 S C -1.231 173.374 174.600 0.009 0.000 1.152 179 S CA -1.047 57.155 58.200 0.004 0.000 0.835 179 S CB 1.346 64.543 63.200 -0.006 0.000 1.115 179 S HN 0.240 nan 8.310 nan 0.000 0.459 180 Q N -0.204 119.602 119.800 0.010 0.000 2.447 180 Q HA -0.184 4.154 4.340 -0.003 0.000 0.348 180 Q C 0.009 176.030 176.000 0.035 0.000 1.421 180 Q CA 0.704 56.518 55.803 0.018 0.000 0.978 180 Q CB -2.399 26.343 28.738 0.007 0.000 1.191 180 Q HN 0.790 nan 8.270 nan 0.000 0.371 181 c N -0.253 118.370 118.600 0.037 0.000 2.906 181 c HA 0.146 4.714 4.570 -0.003 0.000 0.274 181 c C 0.775 174.898 174.090 0.054 0.000 1.257 181 c CA -0.249 56.110 56.329 0.050 0.000 1.695 181 c CB -0.368 42.166 42.510 0.040 0.000 1.958 181 c HN 0.525 nan 8.230 nan 0.000 0.619 182 D N 0.000 120.429 120.400 0.049 0.000 6.856 182 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 182 D CA 0.000 54.029 54.000 0.047 0.000 0.868 182 D CB 0.000 40.821 40.800 0.034 0.000 0.688 182 D HN 0.000 nan 8.370 nan 0.000 0.683