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 2o8x_1_B DATA FIRST_RESID 116 DATA SEQUENCE MGFEDLVEVT TMIADLTTDQ REALLLTQLL GLSYADAAAV CGCPVGTIRS DATA SEQUENCE RVARARDALL A 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 116 M HA 0.000 nan 4.480 nan 0.000 0.227 116 M C 0.000 176.351 176.300 0.085 0.000 1.140 116 M CA 0.000 55.383 55.300 0.138 0.000 0.988 116 M CB 0.000 32.662 32.600 0.104 0.000 1.302 117 G N 0.414 109.266 108.800 0.087 0.000 2.422 117 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 117 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 117 G C 1.497 176.464 174.900 0.113 0.000 1.146 117 G CA 1.227 46.375 45.100 0.080 0.000 0.769 117 G HN 0.361 nan 8.290 nan 0.000 0.547 118 F N 1.765 121.715 119.950 0.000 0.000 2.115 118 F HA -0.217 4.310 4.527 0.000 0.000 0.300 118 F C 2.709 178.509 175.800 0.000 0.000 1.092 118 F CA 2.271 60.271 58.000 -0.000 0.000 1.245 118 F CB 0.014 39.014 39.000 -0.000 0.000 0.995 118 F HN 0.296 nan 8.300 nan 0.000 0.481 119 E N -0.157 120.023 120.200 -0.033 0.000 2.118 119 E HA -0.230 4.120 4.350 0.000 0.000 0.195 119 E C 1.685 178.196 176.600 -0.149 0.000 0.992 119 E CA 1.384 57.697 56.400 -0.145 0.000 0.804 119 E CB -0.266 29.424 29.700 -0.016 0.000 0.741 119 E HN 0.511 nan 8.360 nan 0.000 0.458 120 D N 0.667 121.018 120.400 -0.081 0.000 2.084 120 D HA -0.100 4.541 4.640 0.000 0.000 0.199 120 D C 2.034 178.283 176.300 -0.085 0.000 0.981 120 D CA 0.757 54.720 54.000 -0.061 0.000 0.841 120 D CB -0.366 40.419 40.800 -0.025 0.000 0.997 120 D HN 0.011 nan 8.370 nan 0.000 0.454 121 L N 0.602 121.776 121.223 -0.082 0.000 2.064 121 L HA -0.217 4.123 4.340 0.000 0.000 0.216 121 L C 2.546 179.347 176.870 -0.116 0.000 1.077 121 L CA 1.173 55.966 54.840 -0.078 0.000 0.766 121 L CB -1.121 40.906 42.059 -0.052 0.000 0.890 121 L HN -0.014 nan 8.230 nan 0.000 0.435 122 V N -1.560 118.229 119.914 -0.208 0.000 2.358 122 V HA -0.207 3.913 4.120 0.000 0.000 0.246 122 V C 2.564 178.576 176.094 -0.136 0.000 1.047 122 V CA 1.505 63.683 62.300 -0.202 0.000 1.035 122 V CB -0.672 30.958 31.823 -0.322 0.000 0.658 122 V HN 0.400 nan 8.190 nan 0.000 0.452 123 E N 0.696 120.818 120.200 -0.130 0.000 2.086 123 E HA -0.250 4.100 4.350 0.000 0.000 0.205 123 E C 2.200 178.765 176.600 -0.060 0.000 1.027 123 E CA 1.971 58.322 56.400 -0.081 0.000 0.830 123 E CB -0.569 29.087 29.700 -0.073 0.000 0.751 123 E HN 0.413 nan 8.360 nan 0.000 0.456 124 V N 0.485 120.365 119.914 -0.057 0.000 2.221 124 V HA -0.273 3.847 4.120 0.000 0.000 0.242 124 V C 2.762 178.832 176.094 -0.039 0.000 1.041 124 V CA 2.770 65.046 62.300 -0.040 0.000 0.995 124 V CB -1.097 30.706 31.823 -0.034 0.000 0.635 124 V HN 0.592 nan 8.190 nan 0.000 0.448 125 T N -1.243 113.284 114.554 -0.045 0.000 2.946 125 T HA -0.225 4.126 4.350 0.000 0.000 0.271 125 T C 1.815 176.495 174.700 -0.032 0.000 1.104 125 T CA 2.281 64.360 62.100 -0.035 0.000 1.114 125 T CB -0.749 68.097 68.868 -0.037 0.000 0.867 125 T HN 0.715 nan 8.240 nan 0.000 0.513 126 T N 1.070 115.600 114.554 -0.040 0.000 2.737 126 T HA -0.064 4.286 4.350 0.000 0.000 0.265 126 T C 2.112 176.798 174.700 -0.024 0.000 1.038 126 T CA 1.273 63.353 62.100 -0.032 0.000 1.144 126 T CB -0.763 68.083 68.868 -0.038 0.000 0.866 126 T HN 0.478 nan 8.240 nan 0.000 0.434 127 M N 0.199 119.785 119.600 -0.024 0.000 2.426 127 M HA -0.013 4.467 4.480 0.000 0.000 0.261 127 M C 1.592 177.884 176.300 -0.013 0.000 1.068 127 M CA 1.187 56.477 55.300 -0.017 0.000 1.066 127 M CB -0.574 32.016 32.600 -0.017 0.000 1.399 127 M HN 0.302 nan 8.290 nan 0.000 0.449 128 I N -0.672 119.890 120.570 -0.014 0.000 3.345 128 I HA 0.137 4.307 4.170 0.000 0.000 0.258 128 I C 2.576 178.688 176.117 -0.008 0.000 1.134 128 I CA 0.950 62.244 61.300 -0.010 0.000 1.457 128 I CB -1.567 36.425 38.000 -0.012 0.000 1.425 128 I HN 0.149 nan 8.210 nan 0.000 0.461 129 A N 0.997 123.810 122.820 -0.010 0.000 2.040 129 A HA -0.354 3.967 4.320 0.000 0.000 0.232 129 A C 1.904 179.483 177.584 -0.008 0.000 1.545 129 A CA 2.814 54.845 52.037 -0.009 0.000 0.720 129 A CB -0.987 nan 19.000 nan 0.000 0.833 129 A HN 0.479 nan 8.150 nan 0.000 0.533 130 D N -1.064 119.331 120.400 -0.008 0.000 2.249 130 D HA 0.069 4.709 4.640 0.000 0.000 0.205 130 D C 1.948 178.245 176.300 -0.004 0.000 0.962 130 D CA 0.498 54.493 54.000 -0.007 0.000 0.860 130 D CB -0.165 40.630 40.800 -0.009 0.000 0.955 130 D HN 0.527 nan 8.370 nan 0.000 0.505 131 L N 0.214 121.435 121.223 -0.003 0.000 1.956 131 L HA -0.232 4.108 4.340 0.000 0.000 0.216 131 L C 2.340 179.211 176.870 0.001 0.000 1.073 131 L CA 2.172 57.012 54.840 -0.001 0.000 0.762 131 L CB -0.578 41.482 42.059 0.001 0.000 0.889 131 L HN 0.225 nan 8.230 nan 0.000 0.433 132 T N -7.307 107.249 114.554 0.002 0.000 3.400 132 T HA 0.007 4.357 4.350 0.000 0.000 0.228 132 T C 1.374 176.075 174.700 0.002 0.000 0.992 132 T CA 0.588 62.689 62.100 0.002 0.000 1.222 132 T CB 0.270 69.140 68.868 0.004 0.000 1.236 132 T HN 0.262 nan 8.240 nan 0.000 0.357 133 T N -0.997 113.558 114.554 0.003 0.000 3.105 133 T HA 0.205 4.555 4.350 0.000 0.000 0.257 133 T C 1.030 175.733 174.700 0.006 0.000 0.949 133 T CA 0.510 62.612 62.100 0.003 0.000 0.959 133 T CB -0.061 68.809 68.868 0.003 0.000 1.205 133 T HN 0.073 nan 8.240 nan 0.000 0.496 134 D N 1.985 122.390 120.400 0.007 0.000 2.183 134 D HA -0.025 4.616 4.640 0.000 0.000 0.203 134 D C 2.445 178.754 176.300 0.015 0.000 0.969 134 D CA 1.106 55.112 54.000 0.011 0.000 0.842 134 D CB -0.021 40.785 40.800 0.010 0.000 0.957 134 D HN 0.727 nan 8.370 nan 0.000 0.484 135 Q N 0.562 120.370 119.800 0.013 0.000 2.016 135 Q HA -0.148 4.193 4.340 0.000 0.000 0.200 135 Q C 2.246 178.255 176.000 0.015 0.000 0.978 135 Q CA 0.849 56.663 55.803 0.017 0.000 0.833 135 Q CB -0.470 28.276 28.738 0.014 0.000 0.895 135 Q HN 0.188 nan 8.270 nan 0.000 0.427 136 R N 1.359 121.865 120.500 0.009 0.000 2.103 136 R HA -0.236 4.104 4.340 0.000 0.000 0.242 136 R C 2.252 178.555 176.300 0.005 0.000 1.142 136 R CA 1.949 58.052 56.100 0.005 0.000 0.960 136 R CB -0.138 30.163 30.300 0.002 0.000 0.858 136 R HN 0.484 nan 8.270 nan 0.000 0.439 137 E N -0.315 119.889 120.200 0.007 0.000 2.017 137 E HA -0.215 4.135 4.350 0.000 0.000 0.193 137 E C 1.876 178.481 176.600 0.008 0.000 0.997 137 E CA 1.303 57.706 56.400 0.006 0.000 0.804 137 E CB -0.210 29.494 29.700 0.008 0.000 0.757 137 E HN 0.484 nan 8.360 nan 0.000 0.448 138 A N 1.078 123.909 122.820 0.019 0.000 1.892 138 A HA -0.216 4.105 4.320 0.000 0.000 0.218 138 A C 2.180 179.774 177.584 0.018 0.000 1.188 138 A CA 1.609 53.665 52.037 0.031 0.000 0.631 138 A CB -0.819 18.215 19.000 0.056 0.000 0.822 138 A HN 0.396 nan 8.150 nan 0.000 0.447 139 L N -0.399 120.835 121.223 0.017 0.000 2.017 139 L HA -0.104 4.237 4.340 0.000 0.000 0.208 139 L C 2.387 179.250 176.870 -0.011 0.000 1.073 139 L CA 1.730 56.575 54.840 0.008 0.000 0.745 139 L CB -0.395 41.670 42.059 0.010 0.000 0.894 139 L HN 0.430 nan 8.230 nan 0.000 0.432 140 L N -1.578 119.640 121.223 -0.010 0.000 2.072 140 L HA -0.201 4.140 4.340 0.000 0.000 0.205 140 L C 2.466 179.321 176.870 -0.025 0.000 1.079 140 L CA 0.876 55.706 54.840 -0.015 0.000 0.752 140 L CB -0.596 41.457 42.059 -0.010 0.000 0.906 140 L HN 0.248 nan 8.230 nan 0.000 0.436 141 L N -0.043 121.166 121.223 -0.023 0.000 2.189 141 L HA -0.206 4.135 4.340 0.000 0.000 0.214 141 L C 2.497 179.330 176.870 -0.062 0.000 1.097 141 L CA 1.956 56.777 54.840 -0.032 0.000 0.764 141 L CB -0.634 41.413 42.059 -0.020 0.000 0.900 141 L HN 0.553 nan 8.230 nan 0.000 0.436 142 T N -6.466 108.041 114.554 -0.080 0.000 2.969 142 T HA 0.048 4.398 4.350 0.000 0.000 0.250 142 T C 1.644 176.273 174.700 -0.119 0.000 1.021 142 T CA -0.251 61.761 62.100 -0.147 0.000 1.003 142 T CB 0.419 69.138 68.868 -0.249 0.000 1.040 142 T HN 0.099 nan 8.240 nan 0.000 0.492 143 Q N 0.215 119.972 119.800 -0.071 0.000 2.462 143 Q HA 0.412 4.752 4.340 0.000 0.000 0.224 143 Q C 2.039 178.017 176.000 -0.037 0.000 0.911 143 Q CA 0.382 56.155 55.803 -0.050 0.000 0.925 143 Q CB -0.361 28.358 28.738 -0.032 0.000 1.063 143 Q HN 0.420 nan 8.270 nan 0.000 0.572 144 L N 0.117 121.321 121.223 -0.032 0.000 2.127 144 L HA 0.045 4.386 4.340 0.000 0.000 0.203 144 L C 1.667 178.521 176.870 -0.028 0.000 1.080 144 L CA 1.244 56.069 54.840 -0.024 0.000 0.768 144 L CB -0.307 41.741 42.059 -0.018 0.000 0.924 144 L HN 0.074 nan 8.230 nan 0.000 0.444 145 L N 0.262 121.464 121.223 -0.035 0.000 2.307 145 L HA 0.347 4.687 4.340 0.000 0.000 0.211 145 L C 1.699 178.541 176.870 -0.046 0.000 1.099 145 L CA 1.119 55.938 54.840 -0.035 0.000 0.816 145 L CB -0.882 41.157 42.059 -0.033 0.000 0.952 145 L HN 0.465 nan 8.230 nan 0.000 0.455 146 G N -0.150 108.612 108.800 -0.063 0.000 2.179 146 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 146 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 146 G C 0.460 175.306 174.900 -0.089 0.000 1.010 146 G CA 0.236 45.290 45.100 -0.077 0.000 0.736 146 G HN 0.257 nan 8.290 nan 0.000 0.513 147 L N 1.464 122.631 121.223 -0.092 0.000 2.490 147 L HA 0.264 4.604 4.340 0.000 0.000 0.274 147 L C 1.721 178.498 176.870 -0.155 0.000 1.201 147 L CA 0.414 55.199 54.840 -0.093 0.000 0.869 147 L CB 0.555 42.571 42.059 -0.072 0.000 1.123 147 L HN 0.573 nan 8.230 nan 0.000 0.484 148 S N 2.038 117.668 115.700 -0.117 0.000 2.566 148 S HA -0.060 4.410 4.470 0.000 0.000 0.280 148 S C 1.024 175.538 174.600 -0.143 0.000 1.343 148 S CA -0.201 57.921 58.200 -0.129 0.000 1.036 148 S CB 0.283 63.467 63.200 -0.027 0.000 0.866 148 S HN 0.456 nan 8.310 nan 0.000 0.526 149 Y N 1.975 122.275 120.300 -0.001 0.000 2.040 149 Y HA -0.270 4.280 4.550 0.000 0.000 0.275 149 Y C 2.933 178.833 175.900 -0.001 0.000 1.171 149 Y CA 2.077 60.177 58.100 -0.001 0.000 1.123 149 Y CB -1.242 37.218 38.460 -0.001 0.000 0.963 149 Y HN 0.881 nan 8.280 nan 0.000 0.493 150 A N 0.526 123.445 122.820 0.164 0.000 1.881 150 A HA -0.324 3.996 4.320 0.000 0.000 0.219 150 A C 1.931 179.545 177.584 0.050 0.000 1.215 150 A CA 2.491 54.579 52.037 0.085 0.000 0.648 150 A CB -1.051 17.986 19.000 0.062 0.000 0.832 150 A HN 0.489 nan 8.150 nan 0.000 0.455 151 D N -0.250 120.166 120.400 0.027 0.000 2.104 151 D HA -0.076 4.564 4.640 0.000 0.000 0.194 151 D C 2.267 178.572 176.300 0.008 0.000 0.994 151 D CA 1.690 55.695 54.000 0.008 0.000 0.830 151 D CB -0.637 40.157 40.800 -0.011 0.000 0.959 151 D HN 0.474 nan 8.370 nan 0.000 0.452 152 A N 1.146 123.969 122.820 0.006 0.000 1.883 152 A HA -0.099 4.221 4.320 0.000 0.000 0.217 152 A C 2.349 179.953 177.584 0.033 0.000 1.186 152 A CA 2.566 54.609 52.037 0.011 0.000 0.624 152 A CB -0.877 18.127 19.000 0.006 0.000 0.822 152 A HN 0.248 nan 8.150 nan 0.000 0.444 153 A N -0.127 122.726 122.820 0.055 0.000 1.883 153 A HA 0.099 4.419 4.320 0.000 0.000 0.217 153 A C 2.544 180.146 177.584 0.030 0.000 1.186 153 A CA 2.387 54.454 52.037 0.050 0.000 0.624 153 A CB -1.160 17.875 19.000 0.059 0.000 0.822 153 A HN 1.167 nan 8.150 nan 0.000 0.444 154 A N -0.598 122.238 122.820 0.026 0.000 1.892 154 A HA -0.074 4.246 4.320 0.000 0.000 0.218 154 A C 2.257 179.848 177.584 0.013 0.000 1.188 154 A CA 2.013 54.060 52.037 0.017 0.000 0.631 154 A CB -1.066 17.942 19.000 0.014 0.000 0.822 154 A HN 0.446 nan 8.150 nan 0.000 0.447 155 V N -0.922 118.998 119.914 0.011 0.000 2.295 155 V HA -0.300 3.821 4.120 0.000 0.000 0.246 155 V C 2.274 178.374 176.094 0.009 0.000 1.049 155 V CA 2.047 64.351 62.300 0.007 0.000 1.024 155 V CB -0.846 30.979 31.823 0.004 0.000 0.648 155 V HN 0.700 nan 8.190 nan 0.000 0.447 156 C N 0.630 119.938 119.300 0.014 0.000 2.613 156 C HA 0.452 4.912 4.460 0.000 0.000 0.273 156 C C 1.790 176.788 174.990 0.013 0.000 1.304 156 C CA -0.297 58.729 59.018 0.014 0.000 1.702 156 C CB -1.409 26.343 27.740 0.019 0.000 1.792 156 C HN 0.798 nan 8.230 nan 0.000 0.588 157 G N 1.587 110.394 108.800 0.013 0.000 2.393 157 G HA2 -0.222 3.738 3.960 0.000 0.000 0.299 157 G HA3 -0.222 3.738 3.960 0.000 0.000 0.299 157 G C -0.019 174.888 174.900 0.012 0.000 0.990 157 G CA 0.554 45.660 45.100 0.011 0.000 1.118 157 G HN 1.012 nan 8.290 nan 0.000 0.513 158 C N -1.944 117.365 119.300 0.015 0.000 3.090 158 C HA 0.964 5.424 4.460 0.000 0.000 0.305 158 C C -2.072 172.928 174.990 0.017 0.000 1.292 158 C CA -2.030 56.996 59.018 0.014 0.000 1.482 158 C CB 2.059 29.808 27.740 0.015 0.000 1.897 158 C HN 0.377 nan 8.230 nan 0.000 0.469 159 P HA 0.125 nan 4.420 nan 0.000 0.269 159 P C 1.329 178.638 177.300 0.015 0.000 1.215 159 P CA 0.361 63.468 63.100 0.011 0.000 0.780 159 P CB 0.502 32.203 31.700 0.002 0.000 0.898 160 V N 1.507 121.432 119.914 0.019 0.000 2.222 160 V HA -0.283 3.837 4.120 0.000 0.000 0.252 160 V C 2.599 178.677 176.094 -0.027 0.000 1.060 160 V CA 2.455 64.767 62.300 0.020 0.000 1.027 160 V CB -2.678 29.151 31.823 0.010 0.000 0.644 160 V HN 0.691 nan 8.190 nan 0.000 0.448 161 G N -0.362 108.411 108.800 -0.046 0.000 2.596 161 G HA2 -0.329 3.631 3.960 0.000 0.000 0.223 161 G HA3 -0.329 3.631 3.960 0.000 0.000 0.223 161 G C 1.511 176.381 174.900 -0.050 0.000 1.120 161 G CA 2.074 47.136 45.100 -0.064 0.000 0.752 161 G HN 0.557 nan 8.290 nan 0.000 0.596 162 T N 1.427 115.968 114.554 -0.020 0.000 2.639 162 T HA -0.061 4.289 4.350 0.000 0.000 0.261 162 T C 2.371 177.077 174.700 0.010 0.000 1.053 162 T CA 1.033 63.130 62.100 -0.005 0.000 1.158 162 T CB -0.178 68.693 68.868 0.005 0.000 0.863 162 T HN 0.106 nan 8.240 nan 0.000 0.413 163 I N 1.580 122.172 120.570 0.038 0.000 2.181 163 I HA -0.243 3.927 4.170 0.000 0.000 0.247 163 I C 2.592 178.765 176.117 0.093 0.000 1.081 163 I CA 1.643 63.001 61.300 0.096 0.000 1.340 163 I CB -1.045 37.060 38.000 0.175 0.000 1.036 163 I HN 0.289 nan 8.210 nan 0.000 0.417 164 R N 1.277 121.746 120.500 -0.052 0.000 2.081 164 R HA -0.148 4.192 4.340 0.000 0.000 0.235 164 R C 2.442 178.688 176.300 -0.089 0.000 1.131 164 R CA 2.178 58.135 56.100 -0.239 0.000 0.960 164 R CB -0.078 29.971 30.300 -0.418 0.000 0.856 164 R HN 0.480 nan 8.270 nan 0.000 0.436 165 S N -0.190 115.478 115.700 -0.053 0.000 2.446 165 S HA 0.032 4.502 4.470 0.000 0.000 0.225 165 S C 1.882 176.482 174.600 0.000 0.000 1.016 165 S CA 0.179 58.361 58.200 -0.029 0.000 0.943 165 S CB -0.130 63.052 63.200 -0.029 0.000 0.786 165 S HN 0.350 nan 8.310 nan 0.000 0.508 166 R N 0.932 121.442 120.500 0.016 0.000 2.070 166 R HA -0.017 4.323 4.340 0.000 0.000 0.232 166 R C 2.548 178.871 176.300 0.039 0.000 1.138 166 R CA 1.457 57.573 56.100 0.027 0.000 0.936 166 R CB -1.085 29.235 30.300 0.033 0.000 0.839 166 R HN 0.375 nan 8.270 nan 0.000 0.429 167 V N 1.178 121.133 119.914 0.070 0.000 2.453 167 V HA -0.255 3.865 4.120 0.000 0.000 0.252 167 V C 2.143 178.272 176.094 0.058 0.000 1.068 167 V CA 2.160 64.509 62.300 0.083 0.000 1.070 167 V CB -0.524 31.395 31.823 0.159 0.000 0.664 167 V HN 0.423 nan 8.190 nan 0.000 0.461 168 A N 0.355 123.198 122.820 0.039 0.000 1.902 168 A HA -0.221 4.100 4.320 0.000 0.000 0.217 168 A C 2.327 179.920 177.584 0.015 0.000 1.181 168 A CA 2.008 54.056 52.037 0.019 0.000 0.623 168 A CB -0.601 18.397 19.000 -0.004 0.000 0.818 168 A HN 0.633 nan 8.150 nan 0.000 0.443 169 R N -0.648 119.860 120.500 0.013 0.000 2.075 169 R HA -0.004 4.336 4.340 0.000 0.000 0.232 169 R C 2.494 178.801 176.300 0.012 0.000 1.126 169 R CA 1.036 57.142 56.100 0.009 0.000 0.963 169 R CB -0.527 29.777 30.300 0.007 0.000 0.858 169 R HN 0.494 nan 8.270 nan 0.000 0.435 170 A N 1.565 124.396 122.820 0.017 0.000 1.958 170 A HA -0.226 4.095 4.320 0.000 0.000 0.221 170 A C 2.076 179.668 177.584 0.014 0.000 1.178 170 A CA 1.502 53.548 52.037 0.016 0.000 0.642 170 A CB -0.418 18.596 19.000 0.022 0.000 0.816 170 A HN 0.252 nan 8.150 nan 0.000 0.453 171 R N -0.759 119.751 120.500 0.018 0.000 2.148 171 R HA -0.046 4.294 4.340 0.000 0.000 0.223 171 R C 1.337 177.643 176.300 0.009 0.000 1.088 171 R CA 1.122 57.232 56.100 0.015 0.000 0.985 171 R CB -0.178 30.135 30.300 0.021 0.000 0.880 171 R HN 0.533 nan 8.270 nan 0.000 0.451 172 D N 0.430 120.835 120.400 0.008 0.000 2.162 172 D HA -0.043 4.597 4.640 0.000 0.000 0.203 172 D C 1.744 178.046 176.300 0.002 0.000 0.967 172 D CA 1.152 55.155 54.000 0.004 0.000 0.840 172 D CB 0.109 40.911 40.800 0.003 0.000 0.972 172 D HN 0.202 nan 8.370 nan 0.000 0.482 173 A N 0.619 123.441 122.820 0.003 0.000 1.968 173 A HA -0.086 4.234 4.320 0.000 0.000 0.217 173 A C 2.152 179.736 177.584 -0.001 0.000 1.169 173 A CA 0.756 52.794 52.037 0.001 0.000 0.638 173 A CB -0.468 18.533 19.000 0.001 0.000 0.812 173 A HN 0.123 nan 8.150 nan 0.000 0.446 174 L N -0.959 120.264 121.223 0.001 0.000 2.291 174 L HA 0.068 4.408 4.340 0.000 0.000 0.214 174 L C 1.842 178.711 176.870 -0.002 0.000 1.120 174 L CA 1.040 55.879 54.840 -0.001 0.000 0.799 174 L CB -0.061 41.998 42.059 0.000 0.000 0.925 174 L HN 0.334 nan 8.230 nan 0.000 0.446 175 L N -1.763 119.460 121.223 -0.000 0.000 2.693 175 L HA 0.344 4.684 4.340 0.000 0.000 0.235 175 L C 0.968 177.837 176.870 -0.001 0.000 1.127 175 L CA -0.333 54.507 54.840 0.000 0.000 0.914 175 L CB 0.053 42.114 42.059 0.002 0.000 1.193 175 L HN 0.101 nan 8.230 nan 0.000 0.502 176 A N 0.000 122.819 122.820 -0.001 0.000 2.254 176 A HA 0.000 4.320 4.320 0.000 0.000 0.244 176 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 176 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 176 A HN 0.000 nan 8.150 nan 0.000 0.486