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 1d1k_1_A DATA FIRST_RESID 101 DATA SEQUENCE TPDcVTGKVE YTKYNDEDTF TVKVGDKELF TNRANLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 0.000 174.686 174.700 -0.023 0.000 0.000 101 T CA 0.000 62.091 62.100 -0.015 0.000 0.000 101 T CB 0.000 68.859 68.868 -0.015 0.000 0.000 102 P HA 0.374 nan 4.420 nan 0.000 0.275 102 P C -0.877 176.396 177.300 -0.045 0.000 1.228 102 P CA -0.336 62.746 63.100 -0.030 0.000 0.786 102 P CB 0.633 32.319 31.700 -0.023 0.000 0.927 103 D N 0.831 121.200 120.400 -0.051 0.000 2.424 103 D HA 0.006 4.629 4.640 -0.028 0.000 0.244 103 D C 0.956 177.211 176.300 -0.074 0.000 1.134 103 D CA -0.132 53.825 54.000 -0.071 0.000 0.881 103 D CB 0.642 41.403 40.800 -0.065 0.000 1.191 103 D HN 0.359 nan 8.370 nan 0.000 0.445 104 c N 2.598 121.136 118.600 -0.103 0.000 2.426 104 c HA 0.333 4.886 4.570 -0.028 0.000 0.318 104 c C 0.223 174.247 174.090 -0.109 0.000 1.451 104 c CA 0.395 56.662 56.329 -0.103 0.000 2.090 104 c CB -0.039 42.392 42.510 -0.132 0.000 2.151 104 c HN 0.527 nan 8.230 nan 0.000 0.608 105 V N -0.665 119.162 119.914 -0.145 0.000 3.049 105 V HA 0.749 4.852 4.120 -0.028 0.000 0.309 105 V C -0.853 175.153 176.094 -0.147 0.000 1.148 105 V CA -0.109 62.109 62.300 -0.137 0.000 0.990 105 V CB 1.251 32.982 31.823 -0.152 0.000 1.039 105 V HN 0.326 nan 8.190 nan 0.000 0.430 106 T N 1.387 115.871 114.554 -0.117 0.000 2.916 106 T HA 0.946 5.279 4.350 -0.028 0.000 0.298 106 T C 0.001 174.646 174.700 -0.091 0.000 1.031 106 T CA 0.176 62.210 62.100 -0.110 0.000 0.993 106 T CB 1.400 70.217 68.868 -0.085 0.000 1.045 106 T HN 1.887 nan 8.240 nan 0.000 0.454 107 G N 1.991 110.738 108.800 -0.089 0.000 2.343 107 G HA2 0.306 4.249 3.960 -0.028 0.000 0.289 107 G HA3 0.306 4.249 3.960 -0.028 0.000 0.289 107 G C -1.954 172.909 174.900 -0.063 0.000 1.295 107 G CA -0.982 44.077 45.100 -0.067 0.000 0.869 107 G HN 0.637 nan 8.290 nan 0.000 0.522 108 K N -0.250 120.124 120.400 -0.043 0.000 2.118 108 K HA 0.543 4.846 4.320 -0.028 0.000 0.264 108 K C 0.041 176.616 176.600 -0.041 0.000 1.000 108 K CA -0.650 55.622 56.287 -0.026 0.000 0.929 108 K CB 2.267 34.763 32.500 -0.005 0.000 1.021 108 K HN 0.273 nan 8.250 nan 0.000 0.463 109 V N 3.097 122.996 119.914 -0.024 0.000 2.446 109 V HA -0.055 4.048 4.120 -0.028 0.000 0.276 109 V C 1.673 177.748 176.094 -0.031 0.000 1.030 109 V CA 0.479 62.754 62.300 -0.040 0.000 1.033 109 V CB 0.448 32.281 31.823 0.016 0.000 0.993 109 V HN 0.873 nan 8.190 nan 0.000 0.477 110 E N 4.340 124.485 120.200 -0.093 0.000 2.072 110 E HA -0.042 4.292 4.350 -0.028 0.000 0.190 110 E C -0.117 176.534 176.600 0.085 0.000 0.982 110 E CA 1.013 57.396 56.400 -0.029 0.000 0.803 110 E CB 0.386 30.042 29.700 -0.073 0.000 0.755 110 E HN 0.833 nan 8.360 nan 0.000 0.453 111 Y N -2.320 117.979 120.300 -0.001 0.000 2.662 111 Y HA 0.388 4.920 4.550 -0.031 0.000 0.334 111 Y C -1.009 174.868 175.900 -0.038 0.000 1.185 111 Y CA -1.073 57.023 58.100 -0.007 0.000 1.074 111 Y CB 0.653 39.105 38.460 -0.012 0.000 1.330 111 Y HN -0.142 nan 8.280 nan 0.000 0.458 112 T N -0.261 114.402 114.554 0.182 0.000 2.930 112 T HA 0.748 5.081 4.350 -0.028 0.000 0.290 112 T C -1.339 173.328 174.700 -0.055 0.000 1.052 112 T CA -0.991 61.062 62.100 -0.078 0.000 1.017 112 T CB 2.509 71.289 68.868 -0.147 0.000 1.137 112 T HN 0.927 nan 8.240 nan 0.000 0.511 113 K N 0.859 121.054 120.400 -0.341 0.000 2.553 113 K HA 0.378 4.681 4.320 -0.028 0.000 0.250 113 K C -2.057 174.424 176.600 -0.198 0.000 0.953 113 K CA -0.841 55.360 56.287 -0.144 0.000 0.800 113 K CB 2.169 34.668 32.500 -0.002 0.000 1.243 113 K HN 0.759 nan 8.250 nan 0.000 0.435 114 Y N 3.900 124.188 120.300 -0.020 0.000 2.336 114 Y HA 0.308 4.838 4.550 -0.033 0.000 0.335 114 Y C -0.374 175.571 175.900 0.074 0.000 1.046 114 Y CA -0.037 58.153 58.100 0.150 0.000 1.198 114 Y CB 0.798 39.388 38.460 0.217 0.000 1.182 114 Y HN 0.573 nan 8.280 nan 0.000 0.502 115 N N 3.918 122.520 118.700 -0.164 0.000 2.472 115 N HA 0.047 4.770 4.740 -0.028 0.000 0.289 115 N C 0.291 175.786 175.510 -0.025 0.000 1.156 115 N CA -0.358 52.647 53.050 -0.074 0.000 0.940 115 N CB 1.360 39.769 38.487 -0.130 0.000 1.200 115 N HN 0.809 nan 8.380 nan 0.000 0.511 116 D N 0.374 120.789 120.400 0.025 0.000 2.182 116 D HA -0.168 4.455 4.640 -0.028 0.000 0.201 116 D C 0.896 177.210 176.300 0.023 0.000 0.986 116 D CA 1.230 55.263 54.000 0.055 0.000 0.847 116 D CB 0.285 41.102 40.800 0.029 0.000 0.942 116 D HN 0.578 nan 8.370 nan 0.000 0.467 117 E N -0.008 120.167 120.200 -0.043 0.000 2.359 117 E HA -0.044 4.289 4.350 -0.028 0.000 0.187 117 E C -0.168 176.391 176.600 -0.068 0.000 1.081 117 E CA 0.331 56.699 56.400 -0.053 0.000 0.929 117 E CB -0.154 29.493 29.700 -0.088 0.000 1.086 117 E HN 0.218 nan 8.360 nan 0.000 0.462 118 D N 1.091 121.433 120.400 -0.097 0.000 3.076 118 D HA -0.134 4.489 4.640 -0.028 0.000 0.218 118 D C -0.069 176.078 176.300 -0.255 0.000 1.156 118 D CA 1.606 55.504 54.000 -0.170 0.000 0.921 118 D CB -1.787 39.023 40.800 0.017 0.000 1.113 118 D HN 0.584 nan 8.370 nan 0.000 0.418 119 T N -2.462 111.950 114.554 -0.236 0.000 2.912 119 T HA 0.628 4.961 4.350 -0.028 0.000 0.280 119 T C -0.186 174.470 174.700 -0.072 0.000 0.989 119 T CA -0.815 61.231 62.100 -0.089 0.000 0.995 119 T CB 2.061 70.919 68.868 -0.017 0.000 1.077 119 T HN 0.027 nan 8.240 nan 0.000 0.531 120 F N 0.650 120.541 119.950 -0.098 0.000 2.493 120 F HA 0.525 5.048 4.527 -0.007 0.000 0.329 120 F C -0.178 175.684 175.800 0.103 0.000 1.126 120 F CA -0.511 57.468 58.000 -0.036 0.000 0.937 120 F CB 1.958 40.958 39.000 0.001 0.000 1.146 120 F HN 0.699 nan 8.300 nan 0.000 0.442 121 T N 5.688 120.124 114.554 -0.197 0.000 2.829 121 T HA 0.627 4.960 4.350 -0.028 0.000 0.282 121 T C -0.846 173.745 174.700 -0.182 0.000 0.990 121 T CA -0.497 61.574 62.100 -0.048 0.000 1.028 121 T CB 1.261 70.134 68.868 0.009 0.000 0.951 121 T HN 0.513 nan 8.240 nan 0.000 0.460 122 V N 0.853 120.757 119.914 -0.017 0.000 2.735 122 V HA 0.866 4.969 4.120 -0.028 0.000 0.310 122 V C -0.870 175.075 176.094 -0.249 0.000 1.061 122 V CA -1.274 60.953 62.300 -0.122 0.000 0.913 122 V CB 1.964 33.788 31.823 0.001 0.000 1.005 122 V HN 0.631 nan 8.190 nan 0.000 0.428 123 K N 3.223 123.337 120.400 -0.477 0.000 2.367 123 K HA 0.752 5.055 4.320 -0.028 0.000 0.263 123 K C -1.485 174.905 176.600 -0.350 0.000 1.000 123 K CA -0.409 55.547 56.287 -0.551 0.000 0.891 123 K CB 1.306 33.073 32.500 -1.222 0.000 1.117 123 K HN 0.778 nan 8.250 nan 0.000 0.443 124 V N 4.521 124.288 119.914 -0.245 0.000 2.483 124 V HA 0.694 4.797 4.120 -0.028 0.000 0.297 124 V C 0.820 176.826 176.094 -0.146 0.000 1.027 124 V CA 0.043 62.231 62.300 -0.187 0.000 0.855 124 V CB 0.784 32.483 31.823 -0.206 0.000 0.995 124 V HN 1.018 nan 8.190 nan 0.000 0.424 125 G N 4.905 113.640 108.800 -0.108 0.000 2.565 125 G HA2 -0.283 3.660 3.960 -0.028 0.000 0.295 125 G HA3 -0.283 3.660 3.960 -0.028 0.000 0.295 125 G C 0.456 175.319 174.900 -0.063 0.000 1.165 125 G CA 0.647 45.701 45.100 -0.077 0.000 0.977 125 G HN 0.993 nan 8.290 nan 0.000 0.546 126 D N 0.949 121.317 120.400 -0.053 0.000 2.395 126 D HA 0.205 4.828 4.640 -0.028 0.000 0.213 126 D C 0.492 176.773 176.300 -0.031 0.000 1.110 126 D CA 0.423 54.405 54.000 -0.031 0.000 0.835 126 D CB 0.238 41.029 40.800 -0.016 0.000 0.965 126 D HN 0.453 nan 8.370 nan 0.000 0.505 127 K N 0.733 121.097 120.400 -0.061 0.000 2.259 127 K HA 0.382 4.685 4.320 -0.028 0.000 0.249 127 K C -0.628 175.922 176.600 -0.084 0.000 0.942 127 K CA -0.556 55.697 56.287 -0.056 0.000 0.816 127 K CB 2.635 35.090 32.500 -0.075 0.000 1.155 127 K HN 0.049 nan 8.250 nan 0.000 0.428 128 E N 3.421 123.600 120.200 -0.035 0.000 2.129 128 E HA 0.355 4.688 4.350 -0.028 0.000 0.268 128 E C -1.147 175.471 176.600 0.031 0.000 0.900 128 E CA -0.441 55.943 56.400 -0.026 0.000 0.755 128 E CB 0.731 30.458 29.700 0.045 0.000 1.117 128 E HN 0.374 nan 8.360 nan 0.000 0.410 129 L N 4.511 125.759 121.223 0.042 0.000 2.354 129 L HA 0.620 4.943 4.340 -0.028 0.000 0.264 129 L C -0.523 176.564 176.870 0.361 0.000 1.008 129 L CA -1.217 53.717 54.840 0.157 0.000 0.819 129 L CB 1.278 43.367 42.059 0.050 0.000 1.339 129 L HN 0.508 nan 8.230 nan 0.000 0.420 130 F N -0.937 119.145 119.950 0.220 0.000 2.579 130 F HA 0.868 5.376 4.527 -0.031 0.000 0.324 130 F C -0.440 175.185 175.800 -0.291 0.000 1.058 130 F CA -0.648 57.385 58.000 0.055 0.000 0.944 130 F CB 2.056 41.047 39.000 -0.015 0.000 1.245 130 F HN 0.341 nan 8.300 nan 0.000 0.477 131 T N 1.321 115.662 114.554 -0.355 0.000 2.912 131 T HA 0.289 4.622 4.350 -0.028 0.000 0.299 131 T C -0.169 174.468 174.700 -0.106 0.000 1.052 131 T CA -0.628 61.077 62.100 -0.658 0.000 0.996 131 T CB 0.916 69.134 68.868 -1.084 0.000 1.070 131 T HN 0.881 nan 8.240 nan 0.000 0.465 132 N N 2.941 121.586 118.700 -0.093 0.000 2.270 132 N HA 0.058 4.781 4.740 -0.028 0.000 0.198 132 N C -0.098 175.387 175.510 -0.042 0.000 1.117 132 N CA -0.312 52.746 53.050 0.012 0.000 0.845 132 N CB 0.169 38.697 38.487 0.067 0.000 0.980 132 N HN 0.275 nan 8.380 nan 0.000 0.486 133 R N 0.970 121.412 120.500 -0.097 0.000 2.220 133 R HA 0.343 4.666 4.340 -0.028 0.000 0.340 133 R C 0.821 177.087 176.300 -0.057 0.000 1.076 133 R CA -0.028 56.029 56.100 -0.071 0.000 0.920 133 R CB 0.436 30.687 30.300 -0.082 0.000 1.062 133 R HN 0.217 nan 8.270 nan 0.000 0.469 134 A N 3.638 126.435 122.820 -0.037 0.000 1.940 134 A HA -0.234 4.069 4.320 -0.028 0.000 0.219 134 A C 1.579 179.129 177.584 -0.057 0.000 1.176 134 A CA 1.341 53.355 52.037 -0.037 0.000 0.631 134 A CB -0.185 18.810 19.000 -0.008 0.000 0.814 134 A HN 0.574 nan 8.150 nan 0.000 0.446 135 N N 0.064 118.741 118.700 -0.038 0.000 2.272 135 N HA -0.094 4.629 4.740 -0.028 0.000 0.185 135 N C 1.425 176.913 175.510 -0.037 0.000 1.014 135 N CA 1.045 54.075 53.050 -0.034 0.000 0.870 135 N CB -0.459 38.019 38.487 -0.014 0.000 0.975 135 N HN 0.546 nan 8.380 nan 0.000 0.433 136 L N 0.834 122.041 121.223 -0.028 0.000 2.395 136 L HA -0.076 4.247 4.340 -0.028 0.000 0.218 136 L C 2.156 178.970 176.870 -0.093 0.000 1.130 136 L CA 0.486 55.341 54.840 0.025 0.000 0.826 136 L CB -0.192 41.920 42.059 0.089 0.000 0.941 136 L HN 0.182 nan 8.230 nan 0.000 0.451 137 Q N -0.084 119.529 119.800 -0.312 0.000 2.002 137 Q HA -0.216 4.107 4.340 -0.028 0.000 0.204 137 Q C 2.452 178.189 176.000 -0.439 0.000 0.988 137 Q CA 2.215 57.550 55.803 -0.781 0.000 0.843 137 Q CB -0.256 28.046 28.738 -0.727 0.000 0.908 137 Q HN 0.578 nan 8.270 nan 0.000 0.420 138 S N 0.728 116.301 115.700 -0.211 0.000 2.402 138 S HA -0.095 4.358 4.470 -0.028 0.000 0.229 138 S C 2.014 176.578 174.600 -0.060 0.000 1.021 138 S CA 0.794 58.932 58.200 -0.102 0.000 0.974 138 S CB -0.519 62.636 63.200 -0.075 0.000 0.800 138 S HN 0.251 nan 8.310 nan 0.000 0.484 139 L N 0.640 121.826 121.223 -0.063 0.000 2.027 139 L HA -0.016 4.307 4.340 -0.028 0.000 0.206 139 L C 2.695 179.613 176.870 0.081 0.000 1.074 139 L CA 1.217 56.004 54.840 -0.089 0.000 0.745 139 L CB -0.712 41.276 42.059 -0.120 0.000 0.898 139 L HN 0.298 nan 8.230 nan 0.000 0.433 140 L N -0.639 120.719 121.223 0.226 0.000 2.056 140 L HA -0.222 4.101 4.340 -0.028 0.000 0.207 140 L C 2.561 179.611 176.870 0.300 0.000 1.078 140 L CA 0.753 55.816 54.840 0.370 0.000 0.749 140 L CB -0.378 41.969 42.059 0.481 0.000 0.901 140 L HN 0.237 nan 8.230 nan 0.000 0.433 141 L N -0.831 120.537 121.223 0.243 0.000 2.093 141 L HA -0.158 4.165 4.340 -0.028 0.000 0.208 141 L C 2.564 179.516 176.870 0.136 0.000 1.085 141 L CA 1.611 56.586 54.840 0.223 0.000 0.755 141 L CB -0.345 41.833 42.059 0.197 0.000 0.904 141 L HN 0.075 nan 8.230 nan 0.000 0.435 142 S N -0.334 115.415 115.700 0.083 0.000 2.368 142 S HA -0.133 4.320 4.470 -0.028 0.000 0.225 142 S C 2.090 176.728 174.600 0.064 0.000 1.030 142 S CA 1.064 59.288 58.200 0.040 0.000 0.999 142 S CB -0.524 62.660 63.200 -0.026 0.000 0.844 142 S HN 0.660 nan 8.310 nan 0.000 0.459 143 A N 1.222 124.112 122.820 0.116 0.000 1.930 143 A HA -0.180 4.123 4.320 -0.028 0.000 0.217 143 A C 2.101 179.763 177.584 0.129 0.000 1.175 143 A CA 1.687 53.824 52.037 0.166 0.000 0.627 143 A CB -0.683 18.520 19.000 0.337 0.000 0.815 143 A HN 0.572 nan 8.150 nan 0.000 0.443 144 Q N -0.274 119.608 119.800 0.136 0.000 2.020 144 Q HA -0.154 4.169 4.340 -0.028 0.000 0.202 144 Q C 1.983 178.034 176.000 0.085 0.000 0.982 144 Q CA 1.863 57.731 55.803 0.109 0.000 0.838 144 Q CB -0.263 28.554 28.738 0.132 0.000 0.899 144 Q HN 0.682 nan 8.270 nan 0.000 0.423 145 I N 0.771 121.390 120.570 0.083 0.000 2.226 145 I HA -0.242 3.911 4.170 -0.028 0.000 0.245 145 I C 2.229 178.375 176.117 0.048 0.000 1.100 145 I CA 1.722 63.059 61.300 0.062 0.000 1.374 145 I CB -0.318 37.715 38.000 0.055 0.000 1.057 145 I HN 0.423 nan 8.210 nan 0.000 0.413 146 T N -1.988 112.594 114.554 0.048 0.000 3.129 146 T HA 0.244 4.577 4.350 -0.028 0.000 0.251 146 T C 1.431 176.155 174.700 0.041 0.000 1.117 146 T CA 0.342 62.465 62.100 0.038 0.000 1.034 146 T CB 0.174 69.061 68.868 0.031 0.000 0.968 146 T HN 0.539 nan 8.240 nan 0.000 0.526 147 G N 1.898 110.728 108.800 0.048 0.000 2.221 147 G HA2 -0.268 3.675 3.960 -0.028 0.000 0.265 147 G HA3 -0.268 3.675 3.960 -0.028 0.000 0.265 147 G C 0.020 174.947 174.900 0.045 0.000 1.041 147 G CA 0.260 45.385 45.100 0.043 0.000 0.807 147 G HN 0.595 nan 8.290 nan 0.000 0.502 148 M N 0.311 119.950 119.600 0.065 0.000 2.232 148 M HA 0.272 4.736 4.480 -0.028 0.000 0.321 148 M C 0.850 177.184 176.300 0.057 0.000 1.101 148 M CA 0.543 55.889 55.300 0.077 0.000 1.181 148 M CB 0.445 33.128 32.600 0.138 0.000 1.432 148 M HN 0.106 nan 8.290 nan 0.000 0.457 149 T N 2.158 116.736 114.554 0.040 0.000 2.771 149 T HA 0.426 4.759 4.350 -0.028 0.000 0.291 149 T C -0.398 174.289 174.700 -0.022 0.000 0.954 149 T CA -0.524 61.576 62.100 0.001 0.000 1.045 149 T CB 0.570 69.434 68.868 -0.007 0.000 0.917 149 T HN 0.349 nan 8.240 nan 0.000 0.484 150 V N 3.700 123.568 119.914 -0.076 0.000 2.581 150 V HA 0.545 4.648 4.120 -0.028 0.000 0.303 150 V C 0.180 176.153 176.094 -0.202 0.000 1.041 150 V CA -0.654 61.540 62.300 -0.178 0.000 0.907 150 V CB 2.282 33.984 31.823 -0.200 0.000 0.994 150 V HN 0.925 nan 8.190 nan 0.000 0.442 151 T N 5.790 120.192 114.554 -0.253 0.000 2.815 151 T HA 0.599 4.932 4.350 -0.028 0.000 0.289 151 T C -0.436 174.094 174.700 -0.283 0.000 1.000 151 T CA -0.106 61.862 62.100 -0.220 0.000 0.958 151 T CB 0.723 69.498 68.868 -0.155 0.000 0.944 151 T HN 0.361 nan 8.240 nan 0.000 0.442 152 I N 3.445 123.829 120.570 -0.310 0.000 2.336 152 I HA 0.380 4.533 4.170 -0.028 0.000 0.292 152 I C 0.264 176.232 176.117 -0.249 0.000 0.991 152 I CA -0.726 60.342 61.300 -0.388 0.000 1.227 152 I CB 1.290 38.899 38.000 -0.653 0.000 1.366 152 I HN 0.279 nan 8.210 nan 0.000 0.466 153 K N 4.311 124.609 120.400 -0.170 0.000 2.235 153 K HA 0.636 4.940 4.320 -0.028 0.000 0.266 153 K C -0.520 176.047 176.600 -0.056 0.000 0.980 153 K CA -0.431 55.798 56.287 -0.097 0.000 0.849 153 K CB 1.960 34.422 32.500 -0.063 0.000 1.098 153 K HN 0.563 nan 8.250 nan 0.000 0.445 154 T N 1.017 115.536 114.554 -0.058 0.000 2.977 154 T HA 0.171 4.504 4.350 -0.028 0.000 0.345 154 T C -0.325 174.351 174.700 -0.039 0.000 1.562 154 T CA -0.680 61.398 62.100 -0.037 0.000 1.090 154 T CB 1.075 69.924 68.868 -0.033 0.000 1.383 154 T HN 0.654 nan 8.240 nan 0.000 0.484 155 N N 1.336 120.022 118.700 -0.024 0.000 2.446 155 N HA 0.229 4.952 4.740 -0.028 0.000 0.179 155 N C 0.925 176.441 175.510 0.010 0.000 1.054 155 N CA 0.426 53.473 53.050 -0.005 0.000 0.905 155 N CB 0.245 38.735 38.487 0.006 0.000 0.973 155 N HN 0.606 nan 8.380 nan 0.000 0.448 156 A N 0.541 123.343 122.820 -0.030 0.000 3.260 156 A HA 0.187 4.490 4.320 -0.028 0.000 0.268 156 A C -0.115 177.304 177.584 -0.276 0.000 1.491 156 A CA -0.372 51.619 52.037 -0.077 0.000 1.181 156 A CB -0.595 18.337 19.000 -0.114 0.000 1.137 156 A HN 0.376 nan 8.150 nan 0.000 0.642 157 c N 2.931 121.478 118.600 -0.089 0.000 2.365 157 c HA 0.572 5.125 4.570 -0.028 0.000 0.412 157 c C 0.077 174.166 174.090 -0.001 0.000 1.023 157 c CA -0.060 56.215 56.329 -0.090 0.000 1.287 157 c CB -2.524 39.964 42.510 -0.037 0.000 1.675 157 c HN 0.859 nan 8.230 nan 0.000 0.520 158 H N 1.023 120.096 119.070 0.006 0.000 2.987 158 H HA 0.365 4.905 4.556 -0.027 0.000 0.316 158 H C -0.787 174.561 175.328 0.034 0.000 1.380 158 H CA -0.895 55.163 56.048 0.016 0.000 1.160 158 H CB -0.132 29.644 29.762 0.023 0.000 1.865 158 H HN 0.219 nan 8.280 nan 0.000 0.521 159 N N 0.507 119.320 118.700 0.188 0.000 2.411 159 N HA 0.236 4.959 4.740 -0.028 0.000 0.261 159 N C 1.031 176.681 175.510 0.234 0.000 1.248 159 N CA 2.202 55.340 53.050 0.146 0.000 0.885 159 N CB 0.792 39.350 38.487 0.118 0.000 1.062 159 N HN 1.093 nan 8.380 nan 0.000 0.471 160 G N 1.405 110.312 108.800 0.179 0.000 2.176 160 G HA2 -0.217 3.726 3.960 -0.028 0.000 0.253 160 G HA3 -0.217 3.726 3.960 -0.028 0.000 0.253 160 G C 0.518 175.610 174.900 0.320 0.000 0.979 160 G CA 0.025 45.280 45.100 0.259 0.000 0.641 160 G HN 0.835 nan 8.290 nan 0.000 0.530 161 G N 0.172 108.965 108.800 -0.011 0.000 2.483 161 G HA2 0.643 4.586 3.960 -0.028 0.000 0.248 161 G HA3 0.643 4.586 3.960 -0.028 0.000 0.248 161 G C 0.655 175.415 174.900 -0.233 0.000 1.248 161 G CA 0.547 45.478 45.100 -0.283 0.000 0.838 161 G HN 1.194 nan 8.290 nan 0.000 0.566 162 G N -0.545 107.993 108.800 -0.437 0.000 2.451 162 G HA2 0.720 4.663 3.960 -0.028 0.000 0.303 162 G HA3 0.720 4.663 3.960 -0.028 0.000 0.303 162 G C -0.808 173.849 174.900 -0.405 0.000 1.166 162 G CA -0.570 43.925 45.100 -1.009 0.000 0.884 162 G HN 1.036 nan 8.290 nan 0.000 0.514 163 F N -1.187 118.456 119.950 -0.511 0.000 2.686 163 F HA 0.682 5.190 4.527 -0.033 0.000 0.311 163 F C 0.424 176.102 175.800 -0.203 0.000 1.128 163 F CA -0.499 57.333 58.000 -0.280 0.000 0.946 163 F CB 1.750 40.614 39.000 -0.227 0.000 1.336 163 F HN 0.531 nan 8.300 nan 0.000 0.457 164 S N -1.780 113.920 115.700 0.000 0.000 2.612 164 S HA 0.311 4.764 4.470 -0.028 0.000 0.278 164 S C -0.491 174.184 174.600 0.125 0.000 1.082 164 S CA -0.277 57.893 58.200 -0.051 0.000 1.185 164 S CB -0.246 62.910 63.200 -0.073 0.000 1.077 164 S HN 0.672 nan 8.310 nan 0.000 0.585 165 E N 1.676 121.979 120.200 0.173 0.000 2.174 165 E HA 0.631 4.964 4.350 -0.028 0.000 0.282 165 E C -1.412 175.211 176.600 0.040 0.000 0.992 165 E CA -0.610 55.844 56.400 0.089 0.000 0.803 165 E CB 2.064 31.780 29.700 0.027 0.000 1.090 165 E HN 0.185 nan 8.360 nan 0.000 0.396 166 V N 4.435 124.324 119.914 -0.040 0.000 2.808 166 V HA 0.406 4.509 4.120 -0.028 0.000 0.308 166 V C -0.440 175.431 176.094 -0.372 0.000 1.099 166 V CA -0.751 61.384 62.300 -0.276 0.000 0.920 166 V CB 1.826 33.408 31.823 -0.401 0.000 1.014 166 V HN 0.595 nan 8.190 nan 0.000 0.425 167 I N 4.060 124.384 120.570 -0.409 0.000 2.354 167 I HA 0.500 4.653 4.170 -0.028 0.000 0.292 167 I C -1.121 174.769 176.117 -0.378 0.000 0.989 167 I CA -0.231 60.910 61.300 -0.264 0.000 1.188 167 I CB 1.449 39.372 38.000 -0.128 0.000 1.342 167 I HN 0.437 nan 8.210 nan 0.000 0.457 168 F N 5.808 125.755 119.950 -0.006 0.000 2.411 168 F HA 0.570 5.092 4.527 -0.008 0.000 0.352 168 F C 0.579 176.376 175.800 -0.005 0.000 1.123 168 F CA -0.510 57.488 58.000 -0.003 0.000 1.044 168 F CB 0.951 39.954 39.000 0.005 0.000 1.135 168 F HN 0.328 nan 8.300 nan 0.000 0.461 169 R N 0.000 120.585 120.500 0.142 0.000 2.786 169 R HA 0.000 4.323 4.340 -0.028 0.000 0.208 169 R CA 0.000 56.149 56.100 0.082 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