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 1czg_1_A DATA FIRST_RESID 101 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GTFSEVIFR 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 T HA 0.000 nan 4.350 nan 0.000 0.000 101 T C 0.000 174.688 174.700 -0.019 0.000 0.000 101 T CA 0.000 62.093 62.100 -0.012 0.000 0.000 101 T CB 0.000 68.863 68.868 -0.009 0.000 0.000 102 P HA 0.413 nan 4.420 nan 0.000 0.274 102 P C -0.836 176.438 177.300 -0.043 0.000 1.231 102 P CA -0.323 62.760 63.100 -0.028 0.000 0.790 102 P CB 0.609 32.295 31.700 -0.023 0.000 0.951 103 D N 0.377 120.748 120.400 -0.048 0.000 2.414 103 D HA 0.028 4.668 4.640 -0.000 0.000 0.242 103 D C 0.876 177.133 176.300 -0.071 0.000 1.129 103 D CA -0.097 53.864 54.000 -0.066 0.000 0.885 103 D CB 0.535 41.299 40.800 -0.060 0.000 1.198 103 D HN 0.359 nan 8.370 nan 0.000 0.437 104 c N 2.014 120.555 118.600 -0.098 0.000 2.403 104 c HA 0.405 4.975 4.570 -0.000 0.000 0.380 104 c C -0.131 173.895 174.090 -0.107 0.000 1.490 104 c CA 0.403 56.672 56.329 -0.102 0.000 2.457 104 c CB 0.006 42.438 42.510 -0.131 0.000 2.341 104 c HN 0.517 nan 8.230 nan 0.000 0.626 105 V N -0.376 119.455 119.914 -0.139 0.000 3.087 105 V HA 0.732 4.852 4.120 -0.000 0.000 0.306 105 V C -0.911 175.098 176.094 -0.141 0.000 1.187 105 V CA -0.111 62.111 62.300 -0.130 0.000 0.999 105 V CB 1.179 32.916 31.823 -0.143 0.000 1.049 105 V HN 0.305 nan 8.190 nan 0.000 0.431 106 T N 1.582 116.070 114.554 -0.111 0.000 2.916 106 T HA 0.971 5.321 4.350 -0.000 0.000 0.298 106 T C 0.070 174.719 174.700 -0.086 0.000 1.031 106 T CA 0.147 62.184 62.100 -0.104 0.000 0.993 106 T CB 1.454 70.273 68.868 -0.081 0.000 1.045 106 T HN 1.906 nan 8.240 nan 0.000 0.454 107 G N 1.891 110.641 108.800 -0.084 0.000 2.343 107 G HA2 0.306 4.266 3.960 -0.000 0.000 0.289 107 G HA3 0.306 4.266 3.960 -0.000 0.000 0.289 107 G C -1.922 172.943 174.900 -0.057 0.000 1.295 107 G CA -0.988 44.075 45.100 -0.062 0.000 0.869 107 G HN 0.648 nan 8.290 nan 0.000 0.522 108 K N -0.431 119.945 120.400 -0.039 0.000 2.118 108 K HA 0.559 4.879 4.320 -0.000 0.000 0.264 108 K C -0.062 176.514 176.600 -0.039 0.000 1.000 108 K CA -0.657 55.616 56.287 -0.023 0.000 0.929 108 K CB 2.217 34.715 32.500 -0.004 0.000 1.021 108 K HN 0.247 nan 8.250 nan 0.000 0.463 109 V N 3.116 123.018 119.914 -0.021 0.000 2.397 109 V HA -0.044 4.076 4.120 -0.000 0.000 0.262 109 V C 1.603 177.677 176.094 -0.033 0.000 1.047 109 V CA 0.413 62.689 62.300 -0.041 0.000 1.003 109 V CB 0.414 32.245 31.823 0.013 0.000 1.037 109 V HN 0.871 nan 8.190 nan 0.000 0.480 110 E N 4.590 124.737 120.200 -0.088 0.000 2.072 110 E HA -0.074 4.275 4.350 -0.000 0.000 0.191 110 E C 0.018 176.664 176.600 0.078 0.000 0.985 110 E CA 1.177 57.563 56.400 -0.023 0.000 0.801 110 E CB 0.326 29.996 29.700 -0.050 0.000 0.750 110 E HN 0.838 nan 8.360 nan 0.000 0.452 111 Y N -2.502 117.795 120.300 -0.006 0.000 2.677 111 Y HA 0.431 4.980 4.550 -0.001 0.000 0.334 111 Y C -0.978 174.895 175.900 -0.045 0.000 1.196 111 Y CA -0.943 57.149 58.100 -0.013 0.000 1.059 111 Y CB 0.896 39.344 38.460 -0.020 0.000 1.315 111 Y HN -0.155 nan 8.280 nan 0.000 0.455 112 T N -0.350 114.300 114.554 0.159 0.000 2.916 112 T HA 0.691 5.040 4.350 -0.000 0.000 0.292 112 T C -1.419 173.227 174.700 -0.090 0.000 1.055 112 T CA -1.006 61.031 62.100 -0.105 0.000 1.009 112 T CB 2.383 71.159 68.868 -0.154 0.000 1.118 112 T HN 0.916 nan 8.240 nan 0.000 0.497 113 K N 1.155 121.320 120.400 -0.391 0.000 2.535 113 K HA 0.382 4.702 4.320 -0.000 0.000 0.250 113 K C -1.974 174.460 176.600 -0.277 0.000 0.948 113 K CA -0.856 55.317 56.287 -0.189 0.000 0.796 113 K CB 2.043 34.526 32.500 -0.029 0.000 1.216 113 K HN 0.750 nan 8.250 nan 0.000 0.432 114 Y N 4.022 124.270 120.300 -0.087 0.000 2.316 114 Y HA 0.300 4.850 4.550 -0.000 0.000 0.331 114 Y C -0.440 175.463 175.900 0.006 0.000 1.083 114 Y CA -0.005 58.143 58.100 0.080 0.000 1.206 114 Y CB 0.771 39.324 38.460 0.156 0.000 1.195 114 Y HN 0.572 nan 8.280 nan 0.000 0.497 115 N N 3.998 122.551 118.700 -0.246 0.000 2.472 115 N HA 0.051 4.790 4.740 -0.000 0.000 0.289 115 N C 0.272 175.746 175.510 -0.060 0.000 1.156 115 N CA -0.371 52.605 53.050 -0.124 0.000 0.940 115 N CB 1.407 39.773 38.487 -0.202 0.000 1.200 115 N HN 0.813 nan 8.380 nan 0.000 0.511 116 D N 0.106 120.509 120.400 0.005 0.000 2.182 116 D HA -0.186 4.454 4.640 -0.000 0.000 0.201 116 D C 0.297 176.611 176.300 0.023 0.000 0.986 116 D CA 1.254 55.281 54.000 0.045 0.000 0.847 116 D CB 0.055 40.868 40.800 0.022 0.000 0.942 116 D HN 0.598 nan 8.370 nan 0.000 0.467 117 D N -1.079 119.294 120.400 -0.045 0.000 2.434 117 D HA -0.002 4.638 4.640 -0.000 0.000 0.232 117 D C -0.053 176.234 176.300 -0.021 0.000 1.166 117 D CA -0.017 53.968 54.000 -0.025 0.000 0.830 117 D CB -0.288 40.476 40.800 -0.061 0.000 0.960 117 D HN 0.115 nan 8.370 nan 0.000 0.497 118 D N -0.498 119.843 120.400 -0.098 0.000 3.077 118 D HA -0.179 4.461 4.640 -0.000 0.000 0.217 118 D C 0.148 176.232 176.300 -0.359 0.000 1.162 118 D CA 1.522 55.368 54.000 -0.256 0.000 0.943 118 D CB -1.882 38.972 40.800 0.090 0.000 1.122 118 D HN 0.601 nan 8.370 nan 0.000 0.413 119 T N -2.338 112.046 114.554 -0.284 0.000 2.824 119 T HA 0.558 4.908 4.350 -0.000 0.000 0.277 119 T C -0.127 174.463 174.700 -0.183 0.000 0.975 119 T CA -0.725 61.279 62.100 -0.160 0.000 0.966 119 T CB 1.843 70.599 68.868 -0.186 0.000 1.054 119 T HN 0.039 nan 8.240 nan 0.000 0.533 120 F N 0.266 120.112 119.950 -0.174 0.000 2.529 120 F HA 0.551 5.079 4.527 0.000 0.000 0.320 120 F C -0.288 175.556 175.800 0.072 0.000 1.118 120 F CA -0.548 57.389 58.000 -0.106 0.000 0.915 120 F CB 2.186 41.150 39.000 -0.060 0.000 1.161 120 F HN 0.733 nan 8.300 nan 0.000 0.445 121 T N 5.173 119.569 114.554 -0.264 0.000 2.855 121 T HA 0.642 4.992 4.350 -0.000 0.000 0.281 121 T C -1.322 173.263 174.700 -0.191 0.000 1.007 121 T CA -0.549 61.513 62.100 -0.064 0.000 1.009 121 T CB 1.713 70.573 68.868 -0.013 0.000 0.983 121 T HN 0.469 nan 8.240 nan 0.000 0.455 122 V N 2.756 122.657 119.914 -0.022 0.000 2.876 122 V HA 0.797 4.917 4.120 -0.000 0.000 0.312 122 V C -1.412 174.528 176.094 -0.257 0.000 1.085 122 V CA -0.948 61.274 62.300 -0.130 0.000 0.945 122 V CB 2.235 34.069 31.823 0.019 0.000 1.017 122 V HN 0.735 nan 8.190 nan 0.000 0.428 123 K N 4.540 124.651 120.400 -0.482 0.000 2.449 123 K HA 0.718 5.037 4.320 -0.000 0.000 0.257 123 K C -1.786 174.607 176.600 -0.345 0.000 0.989 123 K CA -0.285 55.672 56.287 -0.550 0.000 0.916 123 K CB 1.361 33.115 32.500 -1.243 0.000 1.136 123 K HN 0.468 nan 8.250 nan 0.000 0.439 124 V N 3.973 123.743 119.914 -0.239 0.000 2.656 124 V HA 0.728 4.848 4.120 -0.000 0.000 0.307 124 V C 0.887 176.896 176.094 -0.141 0.000 1.051 124 V CA -0.001 62.190 62.300 -0.181 0.000 0.893 124 V CB 1.027 32.731 31.823 -0.198 0.000 0.999 124 V HN 1.002 nan 8.190 nan 0.000 0.426 125 G N 4.183 112.921 108.800 -0.103 0.000 2.591 125 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.298 125 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.298 125 G C 0.454 175.317 174.900 -0.062 0.000 1.195 125 G CA 0.703 45.758 45.100 -0.075 0.000 0.989 125 G HN 1.039 nan 8.290 nan 0.000 0.551 126 D N 0.600 120.969 120.400 -0.051 0.000 2.431 126 D HA 0.199 4.839 4.640 -0.000 0.000 0.213 126 D C 0.381 176.663 176.300 -0.029 0.000 1.130 126 D CA 0.241 54.224 54.000 -0.029 0.000 0.834 126 D CB 0.290 41.082 40.800 -0.015 0.000 0.985 126 D HN 0.345 nan 8.370 nan 0.000 0.504 127 K N 0.961 121.326 120.400 -0.059 0.000 2.156 127 K HA 0.381 4.701 4.320 -0.000 0.000 0.254 127 K C -0.482 176.073 176.600 -0.075 0.000 0.950 127 K CA -0.532 55.723 56.287 -0.054 0.000 0.849 127 K CB 2.508 34.962 32.500 -0.078 0.000 1.100 127 K HN 0.116 nan 8.250 nan 0.000 0.434 128 E N 3.518 123.702 120.200 -0.027 0.000 2.155 128 E HA 0.366 4.716 4.350 -0.000 0.000 0.264 128 E C -1.172 175.451 176.600 0.038 0.000 0.886 128 E CA -0.419 55.972 56.400 -0.016 0.000 0.752 128 E CB 0.676 30.407 29.700 0.051 0.000 1.133 128 E HN 0.384 nan 8.360 nan 0.000 0.414 129 L N 4.507 125.760 121.223 0.051 0.000 2.333 129 L HA 0.645 4.985 4.340 -0.000 0.000 0.263 129 L C -0.605 176.479 176.870 0.358 0.000 1.014 129 L CA -1.235 53.692 54.840 0.145 0.000 0.820 129 L CB 1.316 43.421 42.059 0.075 0.000 1.352 129 L HN 0.544 nan 8.230 nan 0.000 0.421 130 F N -0.970 119.106 119.950 0.211 0.000 2.611 130 F HA 0.884 5.411 4.527 -0.001 0.000 0.324 130 F C -0.471 175.175 175.800 -0.256 0.000 1.061 130 F CA -0.729 57.310 58.000 0.065 0.000 0.954 130 F CB 1.971 40.974 39.000 0.003 0.000 1.301 130 F HN 0.353 nan 8.300 nan 0.000 0.482 131 T N 0.695 115.221 114.554 -0.046 0.000 2.896 131 T HA 0.344 4.694 4.350 -0.000 0.000 0.297 131 T C -0.365 174.389 174.700 0.089 0.000 1.108 131 T CA -0.529 61.355 62.100 -0.360 0.000 1.004 131 T CB 1.209 69.532 68.868 -0.907 0.000 1.159 131 T HN 0.935 nan 8.240 nan 0.000 0.499 132 N N 1.751 120.497 118.700 0.076 0.000 2.187 132 N HA 0.088 4.828 4.740 -0.000 0.000 0.212 132 N C -0.315 175.337 175.510 0.238 0.000 1.152 132 N CA -0.453 52.716 53.050 0.198 0.000 0.872 132 N CB 0.287 38.888 38.487 0.190 0.000 1.025 132 N HN 0.271 nan 8.380 nan 0.000 0.514 133 R N 0.766 121.343 120.500 0.129 0.000 2.248 133 R HA 0.094 4.434 4.340 -0.000 0.000 0.328 133 R C 0.315 176.785 176.300 0.283 0.000 1.067 133 R CA -0.525 55.669 56.100 0.156 0.000 0.924 133 R CB -0.089 30.246 30.300 0.059 0.000 1.013 133 R HN 0.205 nan 8.270 nan 0.000 0.454 134 W N 1.996 123.277 121.300 -0.031 0.000 2.363 134 W HA -0.068 4.591 4.660 -0.001 0.000 0.296 134 W C 1.395 177.882 176.519 -0.053 0.000 1.212 134 W CA 0.451 57.774 57.345 -0.037 0.000 1.260 134 W CB -0.475 28.978 29.460 -0.013 0.000 1.131 134 W HN 0.535 nan 8.180 nan 0.000 0.530 135 N N 0.206 119.013 118.700 0.178 0.000 2.289 135 N HA -0.114 4.625 4.740 -0.000 0.000 0.184 135 N C 1.727 177.262 175.510 0.042 0.000 1.016 135 N CA 1.133 54.235 53.050 0.086 0.000 0.872 135 N CB -0.773 37.761 38.487 0.079 0.000 0.973 135 N HN 0.236 nan 8.380 nan 0.000 0.433 136 L N 1.197 122.456 121.223 0.060 0.000 2.376 136 L HA -0.108 4.232 4.340 -0.000 0.000 0.219 136 L C 2.323 179.165 176.870 -0.048 0.000 1.133 136 L CA 0.606 55.500 54.840 0.089 0.000 0.816 136 L CB -0.226 41.930 42.059 0.162 0.000 0.933 136 L HN 0.167 nan 8.230 nan 0.000 0.449 137 Q N -0.168 119.454 119.800 -0.296 0.000 1.993 137 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 137 Q C 2.460 178.177 176.000 -0.472 0.000 0.984 137 Q CA 2.148 57.447 55.803 -0.839 0.000 0.837 137 Q CB -0.274 27.941 28.738 -0.873 0.000 0.902 137 Q HN 0.582 nan 8.270 nan 0.000 0.423 138 S N 0.671 116.228 115.700 -0.238 0.000 2.402 138 S HA -0.072 4.398 4.470 -0.000 0.000 0.229 138 S C 2.021 176.585 174.600 -0.060 0.000 1.021 138 S CA 0.664 58.792 58.200 -0.119 0.000 0.974 138 S CB -0.463 62.687 63.200 -0.084 0.000 0.800 138 S HN 0.248 nan 8.310 nan 0.000 0.484 139 L N 0.582 121.774 121.223 -0.051 0.000 2.027 139 L HA -0.004 4.336 4.340 -0.000 0.000 0.206 139 L C 2.638 179.561 176.870 0.088 0.000 1.074 139 L CA 1.219 56.021 54.840 -0.063 0.000 0.745 139 L CB -0.666 41.349 42.059 -0.073 0.000 0.898 139 L HN 0.311 nan 8.230 nan 0.000 0.433 140 L N -0.715 120.640 121.223 0.220 0.000 2.141 140 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 140 L C 2.490 179.533 176.870 0.288 0.000 1.094 140 L CA 0.580 55.635 54.840 0.359 0.000 0.763 140 L CB -0.297 42.046 42.059 0.474 0.000 0.908 140 L HN 0.240 nan 8.230 nan 0.000 0.437 141 L N -0.997 120.355 121.223 0.215 0.000 2.109 141 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 141 L C 2.573 179.517 176.870 0.122 0.000 1.086 141 L CA 1.566 56.525 54.840 0.200 0.000 0.760 141 L CB -0.335 41.822 42.059 0.164 0.000 0.910 141 L HN 0.062 nan 8.230 nan 0.000 0.437 142 S N -0.107 115.636 115.700 0.072 0.000 2.370 142 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 142 S C 2.122 176.759 174.600 0.061 0.000 1.033 142 S CA 1.160 59.381 58.200 0.034 0.000 1.011 142 S CB -0.654 62.529 63.200 -0.028 0.000 0.852 142 S HN 0.656 nan 8.310 nan 0.000 0.457 143 A N 1.330 124.216 122.820 0.111 0.000 1.883 143 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 143 A C 2.137 179.798 177.584 0.127 0.000 1.186 143 A CA 1.977 54.115 52.037 0.168 0.000 0.624 143 A CB -0.828 18.373 19.000 0.335 0.000 0.822 143 A HN 0.589 nan 8.150 nan 0.000 0.444 144 Q N -0.395 119.484 119.800 0.132 0.000 2.020 144 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 144 Q C 2.036 178.084 176.000 0.081 0.000 0.982 144 Q CA 1.872 57.738 55.803 0.104 0.000 0.838 144 Q CB -0.269 28.543 28.738 0.125 0.000 0.899 144 Q HN 0.695 nan 8.270 nan 0.000 0.423 145 I N 0.792 121.409 120.570 0.078 0.000 2.208 145 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 145 I C 2.283 178.428 176.117 0.045 0.000 1.097 145 I CA 1.751 63.085 61.300 0.057 0.000 1.363 145 I CB -0.405 37.624 38.000 0.050 0.000 1.051 145 I HN 0.433 nan 8.210 nan 0.000 0.413 146 T N -1.812 112.769 114.554 0.045 0.000 3.129 146 T HA 0.230 4.580 4.350 -0.000 0.000 0.251 146 T C 1.396 176.120 174.700 0.040 0.000 1.117 146 T CA 0.339 62.461 62.100 0.036 0.000 1.034 146 T CB 0.058 68.944 68.868 0.030 0.000 0.968 146 T HN 0.551 nan 8.240 nan 0.000 0.526 147 G N 2.037 110.866 108.800 0.048 0.000 2.273 147 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.280 147 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.280 147 G C -0.006 174.922 174.900 0.046 0.000 1.047 147 G CA 0.380 45.506 45.100 0.043 0.000 0.869 147 G HN 0.612 nan 8.290 nan 0.000 0.502 148 M N -0.158 119.482 119.600 0.066 0.000 2.163 148 M HA 0.400 4.880 4.480 -0.000 0.000 0.305 148 M C 0.761 177.096 176.300 0.057 0.000 1.166 148 M CA 0.157 55.502 55.300 0.075 0.000 1.132 148 M CB 0.608 33.285 32.600 0.129 0.000 1.413 148 M HN 0.091 nan 8.290 nan 0.000 0.478 149 T N 1.829 116.409 114.554 0.043 0.000 2.799 149 T HA 0.534 4.884 4.350 -0.000 0.000 0.286 149 T C -0.513 174.178 174.700 -0.015 0.000 0.973 149 T CA -0.760 61.343 62.100 0.005 0.000 1.035 149 T CB 0.897 69.762 68.868 -0.005 0.000 0.932 149 T HN 0.545 nan 8.240 nan 0.000 0.469 150 V N 1.158 121.028 119.914 -0.073 0.000 2.864 150 V HA 0.877 4.996 4.120 -0.000 0.000 0.314 150 V C -0.408 175.568 176.094 -0.196 0.000 1.073 150 V CA -0.677 61.517 62.300 -0.177 0.000 0.956 150 V CB 2.182 33.852 31.823 -0.255 0.000 1.023 150 V HN 0.766 nan 8.190 nan 0.000 0.435 151 T N 5.293 119.704 114.554 -0.238 0.000 2.792 151 T HA 0.658 5.008 4.350 -0.000 0.000 0.280 151 T C -0.322 174.214 174.700 -0.274 0.000 0.990 151 T CA -0.117 61.857 62.100 -0.210 0.000 0.960 151 T CB 1.020 69.799 68.868 -0.148 0.000 0.939 151 T HN 0.665 nan 8.240 nan 0.000 0.439 152 I N 3.443 123.834 120.570 -0.299 0.000 2.359 152 I HA 0.387 4.557 4.170 -0.000 0.000 0.294 152 I C 0.163 176.138 176.117 -0.236 0.000 0.987 152 I CA -0.801 60.273 61.300 -0.377 0.000 1.225 152 I CB 1.346 38.972 38.000 -0.622 0.000 1.366 152 I HN 0.333 nan 8.210 nan 0.000 0.466 153 K N 4.311 124.618 120.400 -0.156 0.000 2.274 153 K HA 0.660 4.979 4.320 -0.000 0.000 0.262 153 K C -0.553 176.021 176.600 -0.043 0.000 0.961 153 K CA -0.527 55.708 56.287 -0.086 0.000 0.833 153 K CB 2.137 34.604 32.500 -0.055 0.000 1.102 153 K HN 0.560 nan 8.250 nan 0.000 0.436 154 T N 0.658 115.182 114.554 -0.050 0.000 2.893 154 T HA 0.159 4.508 4.350 -0.000 0.000 0.337 154 T C -0.222 174.451 174.700 -0.045 0.000 1.587 154 T CA -0.673 61.407 62.100 -0.033 0.000 1.066 154 T CB 1.134 69.988 68.868 -0.024 0.000 1.414 154 T HN 0.686 nan 8.240 nan 0.000 0.488 155 N N 1.209 119.889 118.700 -0.033 0.000 2.300 155 N HA 0.127 4.867 4.740 -0.000 0.000 0.179 155 N C 1.066 176.563 175.510 -0.021 0.000 1.016 155 N CA 0.547 53.585 53.050 -0.019 0.000 0.876 155 N CB 0.111 38.594 38.487 -0.006 0.000 0.979 155 N HN 0.615 nan 8.380 nan 0.000 0.432 156 A N 0.812 123.587 122.820 -0.076 0.000 3.135 156 A HA 0.154 4.474 4.320 -0.000 0.000 0.253 156 A C 0.001 177.348 177.584 -0.395 0.000 1.638 156 A CA -0.251 51.677 52.037 -0.182 0.000 1.295 156 A CB -0.677 18.182 19.000 -0.234 0.000 1.106 156 A HN 0.393 nan 8.150 nan 0.000 0.648 157 c N 3.194 121.699 118.600 -0.158 0.000 2.518 157 c HA 0.567 5.136 4.570 -0.000 0.000 0.456 157 c C 0.037 174.097 174.090 -0.051 0.000 1.016 157 c CA -0.148 56.100 56.329 -0.135 0.000 1.210 157 c CB -2.526 39.951 42.510 -0.056 0.000 1.542 157 c HN 0.859 nan 8.230 nan 0.000 0.545 158 H N 0.814 119.872 119.070 -0.019 0.000 3.024 158 H HA 0.395 4.951 4.556 -0.000 0.000 0.324 158 H C -0.833 174.498 175.328 0.006 0.000 1.347 158 H CA -0.930 55.114 56.048 -0.007 0.000 1.182 158 H CB -0.283 29.479 29.762 -0.000 0.000 1.889 158 H HN 0.164 nan 8.280 nan 0.000 0.528 159 N N 0.697 119.514 118.700 0.195 0.000 2.359 159 N HA 0.248 4.988 4.740 -0.000 0.000 0.261 159 N C 1.313 176.980 175.510 0.262 0.000 1.267 159 N CA 2.240 55.386 53.050 0.159 0.000 0.864 159 N CB 0.709 39.271 38.487 0.125 0.000 1.063 159 N HN 1.142 nan 8.380 nan 0.000 0.474 160 G N 0.797 109.713 108.800 0.192 0.000 2.195 160 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.246 160 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.246 160 G C 0.542 175.546 174.900 0.173 0.000 0.984 160 G CA 0.038 45.299 45.100 0.269 0.000 0.633 160 G HN 0.871 nan 8.290 nan 0.000 0.525 161 G N 0.422 109.143 108.800 -0.132 0.000 2.544 161 G HA2 0.580 4.540 3.960 -0.000 0.000 0.242 161 G HA3 0.580 4.540 3.960 -0.000 0.000 0.242 161 G C 0.557 175.175 174.900 -0.470 0.000 1.247 161 G CA 1.139 45.964 45.100 -0.459 0.000 0.840 161 G HN 1.379 nan 8.290 nan 0.000 0.578 162 T N -1.464 112.750 114.554 -0.567 0.000 2.934 162 T HA 0.759 5.109 4.350 -0.000 0.000 0.283 162 T C -0.416 174.122 174.700 -0.269 0.000 1.005 162 T CA -0.644 60.990 62.100 -0.776 0.000 1.041 162 T CB 1.478 69.885 68.868 -0.767 0.000 1.042 162 T HN 1.142 nan 8.240 nan 0.000 0.505 163 F N -1.268 118.493 119.950 -0.314 0.000 2.713 163 F HA 0.711 5.238 4.527 -0.001 0.000 0.311 163 F C 0.011 175.755 175.800 -0.092 0.000 1.141 163 F CA -0.585 57.311 58.000 -0.173 0.000 0.939 163 F CB 1.378 40.286 39.000 -0.154 0.000 1.325 163 F HN 0.670 nan 8.300 nan 0.000 0.453 164 S N -1.667 114.083 115.700 0.083 0.000 2.976 164 S HA 0.357 4.827 4.470 -0.000 0.000 0.252 164 S C -0.863 173.824 174.600 0.146 0.000 0.940 164 S CA -0.387 57.825 58.200 0.019 0.000 1.283 164 S CB -0.413 62.765 63.200 -0.038 0.000 1.194 164 S HN 0.704 nan 8.310 nan 0.000 0.662 165 E N 1.130 121.466 120.200 0.226 0.000 2.224 165 E HA 0.687 5.037 4.350 -0.000 0.000 0.265 165 E C -1.512 175.122 176.600 0.058 0.000 0.878 165 E CA -0.824 55.644 56.400 0.114 0.000 0.759 165 E CB 2.510 32.239 29.700 0.048 0.000 1.164 165 E HN 0.200 nan 8.360 nan 0.000 0.414 166 V N 3.724 123.620 119.914 -0.030 0.000 2.888 166 V HA 0.475 4.595 4.120 -0.000 0.000 0.309 166 V C -0.575 175.301 176.094 -0.363 0.000 1.114 166 V CA -0.761 61.376 62.300 -0.272 0.000 0.940 166 V CB 2.041 33.615 31.823 -0.415 0.000 1.021 166 V HN 0.608 nan 8.190 nan 0.000 0.426 167 I N 3.590 123.908 120.570 -0.420 0.000 2.406 167 I HA 0.505 4.675 4.170 -0.000 0.000 0.290 167 I C -1.257 174.634 176.117 -0.377 0.000 0.999 167 I CA -0.249 60.892 61.300 -0.264 0.000 1.124 167 I CB 1.589 39.514 38.000 -0.125 0.000 1.289 167 I HN 0.445 nan 8.210 nan 0.000 0.441 168 F N 5.720 125.672 119.950 0.004 0.000 2.388 168 F HA 0.574 5.102 4.527 0.001 0.000 0.358 168 F C 0.573 176.373 175.800 0.001 0.000 1.122 168 F CA -0.501 57.501 58.000 0.004 0.000 1.056 168 F CB 0.944 39.952 39.000 0.013 0.000 1.155 168 F HN 0.334 nan 8.300 nan 0.000 0.461 169 R N 0.000 120.584 120.500 0.139 0.000 2.786 169 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 169 R CA 0.000 56.150 56.100 0.083 0.000 0.921 169 R CB 0.000 30.320 30.300 0.033 0.000 0.687 169 R HN 0.000 nan 8.270 nan 0.000 0.535