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 3hug_1_C DATA FIRST_RESID 101 DATA SEQUENCE QSTPDEVNAA LDRLLIADAL AQLSAEHRAV IQRSYYRGWS TAQIATDLGI DATA SEQUENCE AEGTVKSRLH YAVRALRLTL QELGVTR 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 Q HA 0.000 nan 4.340 nan 0.000 0.000 101 Q C 0.000 176.000 176.000 0.001 0.000 0.000 101 Q CA 0.000 55.803 55.803 0.001 0.000 0.000 101 Q CB 0.000 28.738 28.738 0.001 0.000 0.000 102 S N 2.589 118.290 115.700 0.001 0.000 2.525 102 S HA 0.230 4.700 4.470 0.000 0.000 0.285 102 S C 0.102 174.703 174.600 0.001 0.000 1.283 102 S CA 0.560 58.761 58.200 0.001 0.000 1.072 102 S CB 1.085 64.285 63.200 0.001 0.000 0.867 102 S HN 0.414 nan 8.310 nan 0.000 0.492 103 T N 3.604 118.159 114.554 0.001 0.000 2.919 103 T HA 0.197 4.547 4.350 0.000 0.000 0.302 103 T C -1.708 172.993 174.700 0.001 0.000 1.031 103 T CA -1.736 60.365 62.100 0.001 0.000 1.127 103 T CB 0.509 69.378 68.868 0.002 0.000 0.952 103 T HN 0.191 nan 8.240 nan 0.000 0.540 104 P HA -0.095 nan 4.420 nan 0.000 0.217 104 P C 1.022 178.323 177.300 0.001 0.000 1.148 104 P CA 1.047 64.147 63.100 0.001 0.000 0.834 104 P CB 0.154 31.854 31.700 0.001 0.000 0.783 105 D N -1.122 119.279 120.400 0.001 0.000 2.213 105 D HA -0.106 4.534 4.640 0.000 0.000 0.205 105 D C 1.968 178.270 176.300 0.002 0.000 0.961 105 D CA 0.772 54.773 54.000 0.002 0.000 0.853 105 D CB -0.154 40.648 40.800 0.002 0.000 0.967 105 D HN 0.425 nan 8.370 nan 0.000 0.496 106 E N 0.705 120.907 120.200 0.002 0.000 2.208 106 E HA -0.090 4.260 4.350 0.000 0.000 0.193 106 E C 1.994 178.595 176.600 0.002 0.000 0.988 106 E CA 0.655 57.056 56.400 0.003 0.000 0.828 106 E CB -0.147 29.555 29.700 0.003 0.000 0.763 106 E HN 0.005 nan 8.360 nan 0.000 0.478 107 V N 2.079 121.993 119.914 0.001 0.000 2.261 107 V HA -0.287 3.833 4.120 0.000 0.000 0.246 107 V C 1.896 177.990 176.094 0.001 0.000 1.047 107 V CA 2.399 64.700 62.300 0.001 0.000 1.015 107 V CB -0.918 30.905 31.823 0.000 0.000 0.642 107 V HN 0.319 nan 8.190 nan 0.000 0.446 108 N N 0.403 119.103 118.700 0.001 0.000 2.104 108 N HA -0.156 4.584 4.740 0.000 0.000 0.190 108 N C 1.873 177.384 175.510 0.001 0.000 1.024 108 N CA 1.396 54.446 53.050 0.000 0.000 0.853 108 N CB -0.385 38.102 38.487 0.000 0.000 1.008 108 N HN 0.490 nan 8.380 nan 0.000 0.424 109 A N 0.959 123.780 122.820 0.002 0.000 1.902 109 A HA -0.015 4.305 4.320 0.000 0.000 0.217 109 A C 2.313 179.900 177.584 0.004 0.000 1.181 109 A CA 1.711 53.750 52.037 0.004 0.000 0.623 109 A CB -0.993 18.011 19.000 0.005 0.000 0.818 109 A HN 0.341 nan 8.150 nan 0.000 0.443 110 A N -0.505 122.316 122.820 0.003 0.000 1.902 110 A HA -0.041 4.279 4.320 0.000 0.000 0.217 110 A C 2.138 179.723 177.584 0.001 0.000 1.181 110 A CA 1.777 53.815 52.037 0.002 0.000 0.623 110 A CB -0.637 18.364 19.000 0.001 0.000 0.818 110 A HN 0.690 nan 8.150 nan 0.000 0.443 111 L N 0.260 121.483 121.223 -0.000 0.000 1.994 111 L HA -0.180 4.160 4.340 0.000 0.000 0.208 111 L C 1.706 178.575 176.870 -0.001 0.000 1.071 111 L CA 2.662 57.501 54.840 -0.001 0.000 0.745 111 L CB -0.839 41.219 42.059 -0.002 0.000 0.892 111 L HN 0.341 nan 8.230 nan 0.000 0.431 112 D N -0.489 119.910 120.400 -0.001 0.000 2.133 112 D HA -0.197 4.443 4.640 0.000 0.000 0.195 112 D C 2.325 178.625 176.300 0.000 0.000 0.997 112 D CA 1.330 55.329 54.000 -0.001 0.000 0.840 112 D CB -0.110 40.689 40.800 -0.001 0.000 0.947 112 D HN 0.403 nan 8.370 nan 0.000 0.452 113 R N 0.007 120.509 120.500 0.002 0.000 2.066 113 R HA -0.030 4.310 4.340 0.000 0.000 0.232 113 R C 2.621 178.921 176.300 -0.001 0.000 1.131 113 R CA 0.526 56.629 56.100 0.004 0.000 0.955 113 R CB -0.486 29.818 30.300 0.007 0.000 0.851 113 R HN 0.223 nan 8.270 nan 0.000 0.432 114 L N 0.868 122.089 121.223 -0.003 0.000 1.990 114 L HA -0.251 4.089 4.340 0.000 0.000 0.213 114 L C 2.491 179.357 176.870 -0.006 0.000 1.072 114 L CA 1.507 56.344 54.840 -0.005 0.000 0.755 114 L CB -0.537 41.519 42.059 -0.005 0.000 0.889 114 L HN 0.215 nan 8.230 nan 0.000 0.432 115 L N -0.674 120.546 121.223 -0.005 0.000 2.083 115 L HA -0.245 4.095 4.340 0.000 0.000 0.209 115 L C 2.464 179.331 176.870 -0.006 0.000 1.083 115 L CA 1.362 56.199 54.840 -0.005 0.000 0.752 115 L CB -0.478 41.578 42.059 -0.005 0.000 0.899 115 L HN 0.278 nan 8.230 nan 0.000 0.433 116 I N -0.113 120.454 120.570 -0.005 0.000 2.252 116 I HA -0.227 3.943 4.170 0.000 0.000 0.245 116 I C 2.851 178.966 176.117 -0.004 0.000 1.102 116 I CA 1.005 62.303 61.300 -0.003 0.000 1.385 116 I CB -0.483 37.518 38.000 0.001 0.000 1.064 116 I HN 0.169 nan 8.210 nan 0.000 0.414 117 A N 0.605 123.420 122.820 -0.008 0.000 1.883 117 A HA -0.304 4.016 4.320 0.000 0.000 0.217 117 A C 2.109 179.683 177.584 -0.017 0.000 1.186 117 A CA 2.286 54.312 52.037 -0.019 0.000 0.624 117 A CB -0.716 18.270 19.000 -0.023 0.000 0.822 117 A HN 0.444 nan 8.150 nan 0.000 0.444 118 D N 0.079 120.472 120.400 -0.012 0.000 2.104 118 D HA -0.107 4.533 4.640 0.000 0.000 0.194 118 D C 2.106 178.402 176.300 -0.007 0.000 0.994 118 D CA 1.775 55.769 54.000 -0.010 0.000 0.830 118 D CB -0.334 40.461 40.800 -0.008 0.000 0.959 118 D HN 0.325 nan 8.370 nan 0.000 0.452 119 A N 0.452 123.269 122.820 -0.004 0.000 1.902 119 A HA -0.106 4.214 4.320 0.000 0.000 0.217 119 A C 2.657 180.244 177.584 0.005 0.000 1.181 119 A CA 1.132 53.169 52.037 0.000 0.000 0.623 119 A CB -0.853 18.146 19.000 -0.002 0.000 0.818 119 A HN 0.374 nan 8.150 nan 0.000 0.443 120 L N -0.854 120.371 121.223 0.003 0.000 2.083 120 L HA -0.179 4.161 4.340 0.000 0.000 0.209 120 L C 3.010 179.880 176.870 -0.000 0.000 1.083 120 L CA 0.956 55.800 54.840 0.006 0.000 0.752 120 L CB -0.390 41.666 42.059 -0.005 0.000 0.899 120 L HN 0.441 nan 8.230 nan 0.000 0.433 121 A N -0.775 122.039 122.820 -0.010 0.000 2.015 121 A HA -0.202 4.118 4.320 0.000 0.000 0.219 121 A C 2.099 179.679 177.584 -0.006 0.000 1.163 121 A CA 1.193 53.223 52.037 -0.012 0.000 0.646 121 A CB -0.298 18.692 19.000 -0.017 0.000 0.806 121 A HN 0.514 nan 8.150 nan 0.000 0.448 122 Q N -0.915 118.885 119.800 0.000 0.000 2.451 122 Q HA 0.142 4.482 4.340 0.000 0.000 0.206 122 Q C -0.359 175.646 176.000 0.009 0.000 0.947 122 Q CA -0.328 55.477 55.803 0.002 0.000 0.937 122 Q CB -0.021 28.719 28.738 0.003 0.000 1.025 122 Q HN 0.394 nan 8.270 nan 0.000 0.511 123 L N 1.522 122.759 121.223 0.024 0.000 2.467 123 L HA 0.028 4.368 4.340 0.000 0.000 0.270 123 L C 0.784 177.655 176.870 0.001 0.000 1.205 123 L CA 0.294 55.163 54.840 0.048 0.000 0.828 123 L CB 0.789 42.903 42.059 0.093 0.000 1.101 123 L HN 0.127 nan 8.230 nan 0.000 0.479 124 S N 1.663 117.325 115.700 -0.064 0.000 2.572 124 S HA 0.170 4.640 4.470 0.000 0.000 0.267 124 S C 1.278 175.845 174.600 -0.055 0.000 1.361 124 S CA -0.032 58.095 58.200 -0.122 0.000 1.009 124 S CB 0.386 63.399 63.200 -0.313 0.000 0.888 124 S HN 0.747 nan 8.310 nan 0.000 0.553 125 A N 1.044 123.837 122.820 -0.045 0.000 1.933 125 A HA -0.086 4.235 4.320 0.000 0.000 0.218 125 A C 2.160 179.755 177.584 0.017 0.000 1.175 125 A CA 1.579 53.610 52.037 -0.010 0.000 0.628 125 A CB -0.935 18.059 19.000 -0.011 0.000 0.814 125 A HN 0.954 nan 8.150 nan 0.000 0.444 126 E N -1.195 119.008 120.200 0.004 0.000 2.107 126 E HA -0.160 4.191 4.350 0.000 0.000 0.191 126 E C 1.817 178.522 176.600 0.173 0.000 0.982 126 E CA 1.027 57.466 56.400 0.065 0.000 0.809 126 E CB -0.256 29.472 29.700 0.047 0.000 0.756 126 E HN 0.845 nan 8.360 nan 0.000 0.459 127 H N -0.111 118.980 119.070 0.034 0.000 2.326 127 H HA -0.025 4.531 4.556 0.000 0.000 0.301 127 H C 2.364 177.713 175.328 0.035 0.000 1.081 127 H CA 0.728 56.800 56.048 0.041 0.000 1.334 127 H CB 0.157 29.940 29.762 0.035 0.000 1.385 127 H HN -0.037 nan 8.280 nan 0.000 0.504 128 R N 0.960 121.552 120.500 0.153 0.000 2.081 128 R HA -0.127 4.213 4.340 0.000 0.000 0.235 128 R C 2.510 178.850 176.300 0.068 0.000 1.131 128 R CA 1.094 57.246 56.100 0.087 0.000 0.960 128 R CB -0.197 30.130 30.300 0.044 0.000 0.856 128 R HN 0.260 nan 8.270 nan 0.000 0.436 129 A N 0.453 123.310 122.820 0.062 0.000 1.892 129 A HA -0.191 4.129 4.320 0.000 0.000 0.218 129 A C 2.238 179.850 177.584 0.047 0.000 1.188 129 A CA 2.177 54.239 52.037 0.042 0.000 0.631 129 A CB -0.878 18.153 19.000 0.053 0.000 0.822 129 A HN 0.349 nan 8.150 nan 0.000 0.447 130 V N -2.124 117.837 119.914 0.079 0.000 2.453 130 V HA -0.115 4.006 4.120 0.000 0.000 0.247 130 V C 2.239 178.372 176.094 0.065 0.000 1.048 130 V CA 1.579 63.925 62.300 0.077 0.000 1.049 130 V CB -0.894 30.983 31.823 0.090 0.000 0.672 130 V HN 0.495 nan 8.190 nan 0.000 0.457 131 I N 0.558 121.173 120.570 0.075 0.000 2.252 131 I HA -0.243 3.927 4.170 0.000 0.000 0.245 131 I C 2.871 179.084 176.117 0.160 0.000 1.102 131 I CA 2.259 63.616 61.300 0.094 0.000 1.385 131 I CB -0.429 37.628 38.000 0.095 0.000 1.064 131 I HN 0.450 nan 8.210 nan 0.000 0.414 132 Q N 1.373 121.257 119.800 0.140 0.000 2.084 132 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 132 Q C 2.320 178.314 176.000 -0.010 0.000 0.978 132 Q CA 1.665 57.559 55.803 0.152 0.000 0.844 132 Q CB 0.048 28.787 28.738 0.001 0.000 0.898 132 Q HN 0.395 nan 8.270 nan 0.000 0.426 133 R N -0.053 120.364 120.500 -0.138 0.000 2.093 133 R HA -0.056 4.284 4.340 0.000 0.000 0.224 133 R C 2.713 178.887 176.300 -0.211 0.000 1.101 133 R CA 1.434 57.299 56.100 -0.392 0.000 0.979 133 R CB -0.001 30.128 30.300 -0.285 0.000 0.877 133 R HN 0.394 nan 8.270 nan 0.000 0.441 134 S N -0.263 115.426 115.700 -0.018 0.000 2.325 134 S HA -0.151 4.319 4.470 0.000 0.000 0.214 134 S C 1.957 176.550 174.600 -0.012 0.000 1.031 134 S CA 0.678 58.899 58.200 0.036 0.000 0.972 134 S CB -0.818 62.424 63.200 0.069 0.000 0.908 134 S HN 0.347 nan 8.310 nan 0.000 0.453 135 Y N 1.248 121.462 120.300 -0.143 0.000 2.153 135 Y HA -0.001 4.549 4.550 0.000 0.000 0.289 135 Y C 2.182 177.881 175.900 -0.336 0.000 1.127 135 Y CA 1.404 59.329 58.100 -0.292 0.000 1.131 135 Y CB -0.475 37.692 38.460 -0.487 0.000 0.995 135 Y HN 0.249 nan 8.280 nan 0.000 0.505 136 Y N -0.583 119.712 120.300 -0.008 0.000 2.365 136 Y HA 0.062 4.612 4.550 0.000 0.000 0.293 136 Y C 2.267 178.059 175.900 -0.179 0.000 1.119 136 Y CA 1.102 59.153 58.100 -0.081 0.000 1.203 136 Y CB -0.110 38.353 38.460 0.006 0.000 1.026 136 Y HN -0.052 nan 8.280 nan 0.000 0.549 137 R N -0.731 119.685 120.500 -0.139 0.000 2.290 137 R HA 0.187 4.527 4.340 0.000 0.000 0.197 137 R C 1.250 177.478 176.300 -0.119 0.000 0.913 137 R CA 0.601 56.540 56.100 -0.269 0.000 1.040 137 R CB 0.176 29.964 30.300 -0.852 0.000 0.992 137 R HN 0.364 nan 8.270 nan 0.000 0.500 138 G N 1.125 109.864 108.800 -0.101 0.000 2.198 138 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 138 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 138 G C -0.442 174.590 174.900 0.220 0.000 1.025 138 G CA -0.022 45.084 45.100 0.011 0.000 0.769 138 G HN 0.165 nan 8.290 nan 0.000 0.507 139 W N 1.184 122.478 121.300 -0.009 0.000 2.202 139 W HA 0.629 5.289 4.660 0.000 0.000 0.332 139 W C 1.201 177.721 176.519 0.002 0.000 1.263 139 W CA -0.888 56.458 57.345 0.002 0.000 1.223 139 W CB 0.517 29.988 29.460 0.017 0.000 1.128 139 W HN 0.555 nan 8.180 nan 0.000 0.573 140 S N 0.130 115.957 115.700 0.211 0.000 2.624 140 S HA 0.130 4.600 4.470 0.000 0.000 0.263 140 S C 1.043 175.716 174.600 0.122 0.000 1.287 140 S CA 0.040 58.309 58.200 0.116 0.000 0.990 140 S CB 1.102 64.332 63.200 0.050 0.000 0.950 140 S HN 0.433 nan 8.310 nan 0.000 0.561 141 T N 1.646 116.250 114.554 0.083 0.000 2.720 141 T HA -0.099 4.251 4.350 0.000 0.000 0.268 141 T C 2.100 176.840 174.700 0.067 0.000 1.037 141 T CA 1.844 63.990 62.100 0.077 0.000 1.144 141 T CB -0.972 67.927 68.868 0.051 0.000 0.864 141 T HN 0.819 nan 8.240 nan 0.000 0.444 142 A N 0.962 123.805 122.820 0.039 0.000 1.930 142 A HA -0.119 4.201 4.320 0.000 0.000 0.217 142 A C 2.260 179.844 177.584 -0.001 0.000 1.175 142 A CA 1.372 53.418 52.037 0.015 0.000 0.627 142 A CB -0.516 18.482 19.000 -0.004 0.000 0.815 142 A HN 0.549 nan 8.150 nan 0.000 0.443 143 Q N -0.519 119.272 119.800 -0.016 0.000 2.079 143 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 143 Q C 2.019 178.021 176.000 0.003 0.000 0.974 143 Q CA 1.451 57.189 55.803 -0.107 0.000 0.840 143 Q CB -0.316 28.279 28.738 -0.237 0.000 0.898 143 Q HN 0.739 nan 8.270 nan 0.000 0.430 144 I N 0.826 121.504 120.570 0.181 0.000 2.264 144 I HA -0.303 3.867 4.170 0.000 0.000 0.248 144 I C 2.450 178.661 176.117 0.157 0.000 1.111 144 I CA 0.951 62.418 61.300 0.279 0.000 1.382 144 I CB -0.465 37.695 38.000 0.266 0.000 1.060 144 I HN 0.161 nan 8.210 nan 0.000 0.418 145 A N 0.669 123.546 122.820 0.095 0.000 1.851 145 A HA -0.234 4.086 4.320 0.000 0.000 0.216 145 A C 2.412 180.024 177.584 0.046 0.000 1.195 145 A CA 2.659 54.735 52.037 0.065 0.000 0.622 145 A CB -1.261 17.765 19.000 0.044 0.000 0.831 145 A HN 0.382 nan 8.150 nan 0.000 0.444 146 T N -0.224 114.339 114.554 0.015 0.000 2.624 146 T HA -0.232 4.118 4.350 0.000 0.000 0.268 146 T C 1.671 176.377 174.700 0.009 0.000 1.041 146 T CA 2.044 64.138 62.100 -0.009 0.000 1.159 146 T CB -0.587 68.247 68.868 -0.057 0.000 0.863 146 T HN 0.725 nan 8.240 nan 0.000 0.434 147 D N 0.308 120.723 120.400 0.024 0.000 2.218 147 D HA -0.033 4.607 4.640 0.000 0.000 0.204 147 D C 1.760 178.128 176.300 0.115 0.000 0.976 147 D CA 0.756 54.806 54.000 0.084 0.000 0.853 147 D CB -0.173 40.763 40.800 0.225 0.000 0.939 147 D HN 0.346 nan 8.370 nan 0.000 0.481 148 L N -1.416 119.873 121.223 0.109 0.000 2.556 148 L HA 0.314 4.654 4.340 0.000 0.000 0.226 148 L C 1.517 178.426 176.870 0.065 0.000 1.089 148 L CA 0.337 55.234 54.840 0.095 0.000 0.864 148 L CB 0.245 42.367 42.059 0.106 0.000 1.067 148 L HN 0.251 nan 8.230 nan 0.000 0.477 149 G N 2.010 110.842 108.800 0.053 0.000 2.176 149 G HA2 -0.273 3.687 3.960 0.000 0.000 0.252 149 G HA3 -0.273 3.687 3.960 0.000 0.000 0.252 149 G C 0.140 175.063 174.900 0.039 0.000 1.024 149 G CA 0.669 45.792 45.100 0.038 0.000 0.755 149 G HN 0.461 nan 8.290 nan 0.000 0.507 150 I N -3.142 117.456 120.570 0.047 0.000 3.067 150 I HA 0.927 5.097 4.170 0.000 0.000 0.312 150 I C 0.505 176.648 176.117 0.043 0.000 1.073 150 I CA -1.202 60.126 61.300 0.046 0.000 1.016 150 I CB 1.882 39.916 38.000 0.056 0.000 1.227 150 I HN 0.451 nan 8.210 nan 0.000 0.456 151 A N 1.750 124.594 122.820 0.040 0.000 2.386 151 A HA 0.152 4.472 4.320 0.000 0.000 0.248 151 A C 1.109 178.718 177.584 0.041 0.000 1.082 151 A CA 0.219 52.277 52.037 0.035 0.000 0.789 151 A CB 0.399 19.418 19.000 0.031 0.000 1.025 151 A HN 0.978 nan 8.150 nan 0.000 0.490 152 E N 1.879 122.100 120.200 0.034 0.000 2.077 152 E HA -0.138 4.212 4.350 0.000 0.000 0.193 152 E C 1.778 178.402 176.600 0.039 0.000 0.989 152 E CA 1.741 58.164 56.400 0.037 0.000 0.800 152 E CB -0.462 29.254 29.700 0.027 0.000 0.746 152 E HN 0.807 nan 8.360 nan 0.000 0.452 153 G N -0.372 108.448 108.800 0.033 0.000 2.442 153 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 153 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 153 G C 1.652 176.580 174.900 0.048 0.000 1.141 153 G CA 1.324 46.443 45.100 0.032 0.000 0.763 153 G HN 0.324 nan 8.290 nan 0.000 0.554 154 T N 0.677 115.265 114.554 0.058 0.000 2.867 154 T HA -0.072 4.278 4.350 0.000 0.000 0.268 154 T C 2.525 177.280 174.700 0.091 0.000 1.057 154 T CA 1.022 63.169 62.100 0.078 0.000 1.136 154 T CB -0.141 68.771 68.868 0.072 0.000 0.874 154 T HN 0.079 nan 8.240 nan 0.000 0.466 155 V N 1.289 121.251 119.914 0.079 0.000 2.295 155 V HA -0.191 3.929 4.120 0.000 0.000 0.246 155 V C 2.459 178.601 176.094 0.080 0.000 1.049 155 V CA 1.642 63.994 62.300 0.086 0.000 1.024 155 V CB -0.445 31.428 31.823 0.084 0.000 0.648 155 V HN 0.435 nan 8.190 nan 0.000 0.447 156 K N 0.785 121.222 120.400 0.061 0.000 2.009 156 K HA -0.178 4.142 4.320 0.000 0.000 0.210 156 K C 2.426 179.057 176.600 0.051 0.000 1.049 156 K CA 1.961 58.274 56.287 0.043 0.000 0.929 156 K CB -0.441 32.070 32.500 0.018 0.000 0.714 156 K HN 0.633 nan 8.250 nan 0.000 0.440 157 S N 0.868 116.607 115.700 0.065 0.000 2.382 157 S HA -0.180 4.290 4.470 0.000 0.000 0.228 157 S C 2.071 176.800 174.600 0.215 0.000 1.027 157 S CA 1.035 59.296 58.200 0.101 0.000 0.991 157 S CB -0.293 63.008 63.200 0.170 0.000 0.823 157 S HN 0.235 nan 8.310 nan 0.000 0.469 158 R N 0.853 121.476 120.500 0.205 0.000 2.081 158 R HA 0.068 4.408 4.340 0.000 0.000 0.235 158 R C 2.383 178.736 176.300 0.088 0.000 1.131 158 R CA 1.369 57.597 56.100 0.214 0.000 0.960 158 R CB -0.459 29.948 30.300 0.179 0.000 0.856 158 R HN 0.451 nan 8.270 nan 0.000 0.436 159 L N -0.234 121.024 121.223 0.059 0.000 2.046 159 L HA -0.244 4.096 4.340 0.000 0.000 0.208 159 L C 2.718 179.558 176.870 -0.051 0.000 1.077 159 L CA 1.540 56.383 54.840 0.004 0.000 0.747 159 L CB -0.664 41.413 42.059 0.031 0.000 0.896 159 L HN 0.463 nan 8.230 nan 0.000 0.432 160 H N -0.607 118.376 119.070 -0.145 0.000 2.265 160 H HA -0.271 4.285 4.556 0.000 0.000 0.295 160 H C 2.229 177.366 175.328 -0.319 0.000 1.084 160 H CA 2.562 58.451 56.048 -0.264 0.000 1.261 160 H CB -0.162 29.362 29.762 -0.396 0.000 1.360 160 H HN 0.278 nan 8.280 nan 0.000 0.487 161 Y N 0.347 120.505 120.300 -0.238 0.000 2.242 161 Y HA -0.064 4.486 4.550 0.000 0.000 0.291 161 Y C 2.969 178.545 175.900 -0.540 0.000 1.137 161 Y CA 0.983 58.880 58.100 -0.340 0.000 1.181 161 Y CB -0.611 37.779 38.460 -0.117 0.000 0.989 161 Y HN 0.341 nan 8.280 nan 0.000 0.527 162 A N -0.469 122.015 122.820 -0.560 0.000 1.898 162 A HA -0.117 4.203 4.320 0.000 0.000 0.216 162 A C 2.398 179.825 177.584 -0.263 0.000 1.181 162 A CA 1.846 53.479 52.037 -0.673 0.000 0.620 162 A CB -1.132 17.642 19.000 -0.377 0.000 0.819 162 A HN 0.234 nan 8.150 nan 0.000 0.442 163 V N 0.247 120.035 119.914 -0.209 0.000 2.358 163 V HA -0.237 3.883 4.120 0.000 0.000 0.246 163 V C 2.637 178.643 176.094 -0.147 0.000 1.047 163 V CA 2.064 64.276 62.300 -0.147 0.000 1.035 163 V CB -0.795 30.951 31.823 -0.127 0.000 0.658 163 V HN 0.513 nan 8.190 nan 0.000 0.452 164 R N 0.234 120.608 120.500 -0.210 0.000 2.096 164 R HA -0.134 4.206 4.340 0.000 0.000 0.235 164 R C 2.414 178.669 176.300 -0.075 0.000 1.127 164 R CA 1.482 57.485 56.100 -0.162 0.000 0.968 164 R CB -0.628 29.529 30.300 -0.238 0.000 0.861 164 R HN 0.539 nan 8.270 nan 0.000 0.440 165 A N 1.650 124.440 122.820 -0.051 0.000 1.877 165 A HA -0.131 4.189 4.320 0.000 0.000 0.216 165 A C 2.192 179.788 177.584 0.020 0.000 1.186 165 A CA 0.889 52.947 52.037 0.034 0.000 0.620 165 A CB -0.590 18.507 19.000 0.163 0.000 0.822 165 A HN 0.247 nan 8.150 nan 0.000 0.443 166 L N -0.816 120.405 121.223 -0.003 0.000 2.013 166 L HA -0.250 4.090 4.340 0.000 0.000 0.212 166 L C 2.823 179.682 176.870 -0.018 0.000 1.073 166 L CA 2.287 57.123 54.840 -0.006 0.000 0.753 166 L CB -0.389 41.654 42.059 -0.026 0.000 0.890 166 L HN 0.528 nan 8.230 nan 0.000 0.432 167 R N -0.607 119.872 120.500 -0.035 0.000 2.081 167 R HA -0.224 4.116 4.340 0.000 0.000 0.235 167 R C 2.278 178.565 176.300 -0.020 0.000 1.131 167 R CA 1.417 57.496 56.100 -0.035 0.000 0.960 167 R CB -0.261 30.010 30.300 -0.048 0.000 0.856 167 R HN 0.229 nan 8.270 nan 0.000 0.436 168 L N 0.582 121.797 121.223 -0.013 0.000 2.013 168 L HA -0.200 4.140 4.340 0.000 0.000 0.212 168 L C 2.130 179.000 176.870 -0.001 0.000 1.073 168 L CA 2.119 56.957 54.840 -0.003 0.000 0.753 168 L CB -0.976 41.087 42.059 0.007 0.000 0.890 168 L HN 0.260 nan 8.230 nan 0.000 0.432 169 T N -0.760 113.796 114.554 0.003 0.000 2.708 169 T HA -0.159 4.191 4.350 0.000 0.000 0.266 169 T C 1.844 176.542 174.700 -0.003 0.000 1.037 169 T CA 1.076 63.177 62.100 0.003 0.000 1.146 169 T CB -0.261 68.612 68.868 0.007 0.000 0.865 169 T HN 0.065 nan 8.240 nan 0.000 0.435 170 L N 1.261 122.480 121.223 -0.008 0.000 2.131 170 L HA -0.020 4.320 4.340 0.000 0.000 0.210 170 L C 2.529 179.393 176.870 -0.011 0.000 1.092 170 L CA 1.502 56.335 54.840 -0.012 0.000 0.759 170 L CB -1.246 40.801 42.059 -0.019 0.000 0.903 170 L HN 0.346 nan 8.230 nan 0.000 0.435 171 Q N -0.837 118.957 119.800 -0.010 0.000 2.020 171 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 171 Q C 2.136 178.133 176.000 -0.006 0.000 0.982 171 Q CA 1.786 57.584 55.803 -0.009 0.000 0.838 171 Q CB -0.152 28.581 28.738 -0.008 0.000 0.899 171 Q HN 0.513 nan 8.270 nan 0.000 0.423 172 E N 0.182 120.380 120.200 -0.004 0.000 2.160 172 E HA -0.204 4.146 4.350 0.000 0.000 0.195 172 E C 1.518 178.116 176.600 -0.003 0.000 0.991 172 E CA 0.635 57.034 56.400 -0.002 0.000 0.810 172 E CB 0.150 29.850 29.700 -0.001 0.000 0.742 172 E HN 0.148 nan 8.360 nan 0.000 0.466 173 L N -0.293 120.927 121.223 -0.004 0.000 2.465 173 L HA 0.103 4.443 4.340 0.000 0.000 0.224 173 L C 1.701 178.568 176.870 -0.005 0.000 1.145 173 L CA 1.653 56.490 54.840 -0.004 0.000 0.834 173 L CB -0.414 41.642 42.059 -0.005 0.000 0.944 173 L HN 0.416 nan 8.230 nan 0.000 0.451 174 G N -1.867 106.930 108.800 -0.005 0.000 2.157 174 G HA2 -0.272 3.688 3.960 0.000 0.000 0.248 174 G HA3 -0.272 3.688 3.960 0.000 0.000 0.248 174 G C 1.073 175.969 174.900 -0.007 0.000 0.979 174 G CA 0.435 45.532 45.100 -0.005 0.000 0.650 174 G HN 0.183 nan 8.290 nan 0.000 0.529 175 V N -0.350 119.560 119.914 -0.008 0.000 2.453 175 V HA 0.198 4.318 4.120 0.000 0.000 0.247 175 V C 1.564 177.651 176.094 -0.011 0.000 1.048 175 V CA 2.452 64.747 62.300 -0.009 0.000 1.049 175 V CB 0.426 32.242 31.823 -0.011 0.000 0.672 175 V HN 0.680 nan 8.190 nan 0.000 0.457 176 T N -0.769 113.778 114.554 -0.012 0.000 2.903 176 T HA 0.493 4.843 4.350 0.000 0.000 0.299 176 T C -0.200 174.493 174.700 -0.012 0.000 1.093 176 T CA -0.816 61.276 62.100 -0.014 0.000 1.002 176 T CB 1.782 70.638 68.868 -0.019 0.000 1.127 176 T HN 0.470 nan 8.240 nan 0.000 0.488 177 R N 0.000 120.494 120.500 -0.011 0.000 0.000 177 R HA 0.000 4.340 4.340 0.000 0.000 0.000 177 R CA 0.000 56.095 56.100 -0.008 0.000 0.000 177 R CB 0.000 30.296 30.300 -0.007 0.000 0.000 177 R HN 0.000 nan 8.270 nan 0.000 0.000