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 3dqv_1_B DATA FIRST_RESID 100 DATA SEQUENCE SXLIKVKTLT GKEIEIDIEP TDKVERIKER VEEKEGIPPQ QQRLIYSGKQ DATA SEQUENCE XNDEKTAADY KIXGGSVLHL VLALRGG 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 100 S HA 0.000 nan 4.470 nan 0.000 0.000 100 S C 0.000 174.598 174.600 -0.004 0.000 0.000 100 S CA 0.000 58.198 58.200 -0.004 0.000 0.000 100 S CB 0.000 63.197 63.200 -0.004 0.000 0.000 103 I N 0.175 120.743 120.570 -0.004 0.000 2.969 103 I HA 0.685 4.855 4.170 -0.000 0.000 0.307 103 I C -1.438 174.676 176.117 -0.005 0.000 1.149 103 I CA -0.777 60.523 61.300 -0.001 0.000 1.008 103 I CB 2.527 40.522 38.000 -0.008 0.000 1.232 103 I HN 0.533 nan 8.210 nan 0.000 0.435 104 K N 3.591 123.988 120.400 -0.005 0.000 2.259 104 K HA 0.706 5.026 4.320 -0.000 0.000 0.252 104 K C -1.397 175.179 176.600 -0.040 0.000 0.936 104 K CA -0.980 55.293 56.287 -0.023 0.000 0.810 104 K CB 2.986 35.468 32.500 -0.029 0.000 1.143 104 K HN 0.444 nan 8.250 nan 0.000 0.427 105 V N 2.816 122.701 119.914 -0.049 0.000 2.378 105 V HA 0.218 4.338 4.120 -0.000 0.000 0.288 105 V C -0.292 175.748 176.094 -0.091 0.000 1.016 105 V CA -0.779 61.482 62.300 -0.065 0.000 0.840 105 V CB 1.293 33.095 31.823 -0.036 0.000 0.994 105 V HN 0.669 nan 8.190 nan 0.000 0.431 106 K N 3.563 123.861 120.400 -0.170 0.000 2.156 106 K HA 0.603 4.923 4.320 -0.000 0.000 0.271 106 K C 0.305 176.863 176.600 -0.069 0.000 0.995 106 K CA -0.271 55.921 56.287 -0.158 0.000 0.890 106 K CB 1.304 33.626 32.500 -0.297 0.000 1.073 106 K HN 0.850 nan 8.250 nan 0.000 0.454 107 T N 1.257 115.796 114.554 -0.026 0.000 2.912 107 T HA 0.155 4.505 4.350 -0.000 0.000 0.280 107 T C 1.050 175.766 174.700 0.027 0.000 0.989 107 T CA -0.906 61.198 62.100 0.006 0.000 0.995 107 T CB 0.918 69.786 68.868 0.000 0.000 1.077 107 T HN 0.505 nan 8.240 nan 0.000 0.531 108 L N 0.981 122.222 121.223 0.030 0.000 2.013 108 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 108 L C 2.725 179.609 176.870 0.023 0.000 1.073 108 L CA 2.570 57.429 54.840 0.032 0.000 0.753 108 L CB -1.521 40.551 42.059 0.021 0.000 0.890 108 L HN 1.018 nan 8.230 nan 0.000 0.432 109 T N -1.436 113.127 114.554 0.014 0.000 2.929 109 T HA 0.043 4.393 4.350 -0.000 0.000 0.271 109 T C 1.391 176.096 174.700 0.009 0.000 1.085 109 T CA 1.630 63.736 62.100 0.009 0.000 1.125 109 T CB -0.418 68.453 68.868 0.005 0.000 0.874 109 T HN 0.835 nan 8.240 nan 0.000 0.494 110 G N 0.556 109.363 108.800 0.011 0.000 2.253 110 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.209 110 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.209 110 G C 0.173 175.069 174.900 -0.006 0.000 0.997 110 G CA 0.231 45.336 45.100 0.007 0.000 0.640 110 G HN 0.746 nan 8.290 nan 0.000 0.496 111 K N 1.411 121.807 120.400 -0.008 0.000 2.469 111 K HA 0.301 4.621 4.320 -0.000 0.000 0.274 111 K C -0.343 176.241 176.600 -0.026 0.000 0.983 111 K CA 0.585 56.864 56.287 -0.013 0.000 0.974 111 K CB 0.141 32.635 32.500 -0.010 0.000 0.913 111 K HN 0.351 nan 8.250 nan 0.000 0.493 112 E N 4.539 124.723 120.200 -0.027 0.000 2.182 112 E HA 0.227 4.577 4.350 -0.000 0.000 0.258 112 E C -0.729 175.855 176.600 -0.027 0.000 0.879 112 E CA -0.528 55.850 56.400 -0.036 0.000 0.754 112 E CB 1.289 30.966 29.700 -0.038 0.000 1.162 112 E HN 0.481 nan 8.360 nan 0.000 0.419 113 I N 2.248 122.801 120.570 -0.028 0.000 2.428 113 I HA 0.133 4.303 4.170 -0.000 0.000 0.289 113 I C 0.513 176.618 176.117 -0.019 0.000 1.019 113 I CA -0.283 61.005 61.300 -0.020 0.000 1.351 113 I CB 0.806 38.794 38.000 -0.019 0.000 1.412 113 I HN 0.323 nan 8.210 nan 0.000 0.513 114 E N 6.496 126.687 120.200 -0.014 0.000 2.216 114 E HA 0.638 4.988 4.350 -0.000 0.000 0.279 114 E C -0.889 175.705 176.600 -0.010 0.000 0.997 114 E CA -0.469 55.924 56.400 -0.011 0.000 0.817 114 E CB 2.079 31.774 29.700 -0.009 0.000 1.096 114 E HN 0.420 nan 8.360 nan 0.000 0.393 115 I N 2.852 123.416 120.570 -0.010 0.000 2.610 115 I HA 0.108 4.277 4.170 -0.000 0.000 0.289 115 I C -1.198 174.914 176.117 -0.008 0.000 1.163 115 I CA -1.034 60.261 61.300 -0.009 0.000 1.044 115 I CB 2.061 40.054 38.000 -0.011 0.000 1.251 115 I HN 0.485 nan 8.210 nan 0.000 0.424 116 D N 7.607 128.002 120.400 -0.007 0.000 2.210 116 D HA 0.718 5.358 4.640 -0.000 0.000 0.249 116 D C -0.511 175.785 176.300 -0.007 0.000 1.078 116 D CA -0.171 53.825 54.000 -0.006 0.000 0.875 116 D CB 2.193 42.990 40.800 -0.005 0.000 1.175 116 D HN 0.315 nan 8.370 nan 0.000 0.440 117 I N -0.146 120.419 120.570 -0.008 0.000 3.004 117 I HA 0.170 4.340 4.170 -0.000 0.000 0.305 117 I C -0.608 175.504 176.117 -0.009 0.000 1.312 117 I CA -1.067 60.228 61.300 -0.009 0.000 0.992 117 I CB 2.582 40.575 38.000 -0.013 0.000 1.282 117 I HN 0.159 nan 8.210 nan 0.000 0.449 118 E N 3.741 123.937 120.200 -0.007 0.000 2.175 118 E HA 0.287 4.637 4.350 -0.000 0.000 0.278 118 E C -2.036 174.559 176.600 -0.008 0.000 0.969 118 E CA -1.819 54.577 56.400 -0.007 0.000 0.796 118 E CB 1.549 31.246 29.700 -0.005 0.000 1.104 118 E HN 0.221 nan 8.360 nan 0.000 0.395 119 P HA -0.200 nan 4.420 nan 0.000 0.218 119 P C 1.161 178.456 177.300 -0.008 0.000 1.147 119 P CA 1.501 64.594 63.100 -0.012 0.000 0.827 119 P CB 0.294 31.985 31.700 -0.014 0.000 0.778 120 T N -0.892 113.657 114.554 -0.007 0.000 2.607 120 T HA -0.147 4.202 4.350 -0.000 0.000 0.267 120 T C 0.568 175.268 174.700 -0.000 0.000 1.049 120 T CA 1.067 63.164 62.100 -0.005 0.000 1.162 120 T CB -1.244 67.621 68.868 -0.005 0.000 0.863 120 T HN 0.181 nan 8.240 nan 0.000 0.424 121 D N 2.207 122.607 120.400 0.000 0.000 2.973 121 D HA -0.053 4.587 4.640 -0.000 0.000 0.214 121 D C 0.159 176.466 176.300 0.012 0.000 1.079 121 D CA 0.940 54.943 54.000 0.004 0.000 0.797 121 D CB 0.356 41.156 40.800 0.001 0.000 1.168 121 D HN 0.316 nan 8.370 nan 0.000 0.515 122 K N 1.747 122.156 120.400 0.014 0.000 2.172 122 K HA 0.177 4.497 4.320 -0.000 0.000 0.276 122 K C 1.291 177.907 176.600 0.027 0.000 1.013 122 K CA -0.881 55.421 56.287 0.024 0.000 0.913 122 K CB 1.218 33.729 32.500 0.019 0.000 1.055 122 K HN 0.071 nan 8.250 nan 0.000 0.461 123 V N 3.982 123.923 119.914 0.045 0.000 2.277 123 V HA -0.377 3.742 4.120 -0.000 0.000 0.253 123 V C 2.102 178.206 176.094 0.018 0.000 1.067 123 V CA 2.468 64.788 62.300 0.034 0.000 1.047 123 V CB -0.984 30.871 31.823 0.053 0.000 0.649 123 V HN 0.986 nan 8.190 nan 0.000 0.447 124 E N 0.797 121.010 120.200 0.021 0.000 2.171 124 E HA -0.334 4.016 4.350 -0.000 0.000 0.197 124 E C 2.212 178.818 176.600 0.009 0.000 0.997 124 E CA 1.791 58.199 56.400 0.014 0.000 0.810 124 E CB -0.353 29.355 29.700 0.015 0.000 0.738 124 E HN 0.491 nan 8.360 nan 0.000 0.467 125 R N 1.364 121.869 120.500 0.008 0.000 2.075 125 R HA 0.074 4.413 4.340 -0.000 0.000 0.226 125 R C 2.196 178.497 176.300 0.002 0.000 1.114 125 R CA 1.236 57.339 56.100 0.005 0.000 0.972 125 R CB -0.513 29.790 30.300 0.004 0.000 0.869 125 R HN 0.321 nan 8.270 nan 0.000 0.437 126 I N 0.632 121.203 120.570 0.001 0.000 2.264 126 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 126 I C 2.031 178.145 176.117 -0.005 0.000 1.111 126 I CA 1.471 62.768 61.300 -0.005 0.000 1.382 126 I CB -0.265 37.729 38.000 -0.009 0.000 1.060 126 I HN 0.171 nan 8.210 nan 0.000 0.418 127 K N 0.497 120.895 120.400 -0.003 0.000 2.211 127 K HA -0.138 4.182 4.320 -0.000 0.000 0.203 127 K C 1.949 178.548 176.600 -0.002 0.000 1.050 127 K CA 0.996 57.281 56.287 -0.003 0.000 0.945 127 K CB 0.017 32.517 32.500 -0.000 0.000 0.732 127 K HN 0.382 nan 8.250 nan 0.000 0.451 128 E N 0.168 120.368 120.200 -0.000 0.000 2.046 128 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 128 E C 2.020 178.619 176.600 -0.002 0.000 0.982 128 E CA 0.605 57.005 56.400 -0.000 0.000 0.800 128 E CB 0.196 29.897 29.700 0.001 0.000 0.756 128 E HN 0.143 nan 8.360 nan 0.000 0.449 129 R N 0.579 121.078 120.500 -0.003 0.000 2.081 129 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 129 R C 2.422 178.719 176.300 -0.005 0.000 1.131 129 R CA 0.812 56.909 56.100 -0.004 0.000 0.960 129 R CB -1.006 29.291 30.300 -0.005 0.000 0.856 129 R HN 0.137 nan 8.270 nan 0.000 0.436 130 V N 1.390 121.301 119.914 -0.005 0.000 2.287 130 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 130 V C 2.403 178.495 176.094 -0.004 0.000 1.053 130 V CA 2.099 64.396 62.300 -0.006 0.000 1.027 130 V CB -0.552 31.267 31.823 -0.007 0.000 0.646 130 V HN 0.408 nan 8.190 nan 0.000 0.447 131 E N -0.475 119.723 120.200 -0.003 0.000 2.347 131 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 131 E C 2.063 178.662 176.600 -0.002 0.000 1.008 131 E CA 0.605 57.003 56.400 -0.002 0.000 0.852 131 E CB 0.128 29.828 29.700 -0.001 0.000 0.783 131 E HN 0.606 nan 8.360 nan 0.000 0.505 132 E N 0.970 121.169 120.200 -0.002 0.000 2.006 132 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 132 E C 1.972 178.571 176.600 -0.003 0.000 0.993 132 E CA 1.052 57.451 56.400 -0.002 0.000 0.808 132 E CB -0.292 29.407 29.700 -0.002 0.000 0.764 132 E HN 0.035 nan 8.360 nan 0.000 0.449 133 K N 1.209 121.607 120.400 -0.004 0.000 1.985 133 K HA -0.080 4.240 4.320 -0.000 0.000 0.210 133 K C 0.795 177.393 176.600 -0.004 0.000 1.047 133 K CA 1.186 57.471 56.287 -0.004 0.000 0.932 133 K CB -0.040 32.457 32.500 -0.005 0.000 0.716 133 K HN -0.048 nan 8.250 nan 0.000 0.439 134 E N -1.331 118.866 120.200 -0.004 0.000 2.254 134 E HA 0.321 4.671 4.350 -0.000 0.000 0.258 134 E C 0.351 176.949 176.600 -0.002 0.000 1.033 134 E CA -0.114 56.284 56.400 -0.003 0.000 0.893 134 E CB 0.961 30.658 29.700 -0.004 0.000 1.204 134 E HN 0.304 nan 8.360 nan 0.000 0.425 135 G N 0.740 109.539 108.800 -0.002 0.000 3.591 135 G HA2 0.238 4.198 3.960 -0.000 0.000 0.282 135 G HA3 0.238 4.198 3.960 -0.000 0.000 0.282 135 G C 0.204 175.104 174.900 -0.000 0.000 1.238 135 G CA -0.220 44.879 45.100 -0.001 0.000 0.993 135 G HN 0.247 nan 8.290 nan 0.000 0.542 136 I N 2.845 123.415 120.570 -0.000 0.000 2.322 136 I HA 0.205 4.375 4.170 -0.000 0.000 0.292 136 I C -1.853 174.264 176.117 0.001 0.000 1.060 136 I CA -2.175 59.126 61.300 0.000 0.000 1.309 136 I CB 1.371 39.371 38.000 0.000 0.000 1.415 136 I HN -0.017 nan 8.210 nan 0.000 0.492 137 P HA 0.125 nan 4.420 nan 0.000 0.271 137 P C -2.274 175.027 177.300 0.002 0.000 1.220 137 P CA -1.400 61.701 63.100 0.001 0.000 0.768 137 P CB 0.577 32.278 31.700 0.002 0.000 0.848 138 P HA -0.252 nan 4.420 nan 0.000 0.218 138 P C 1.710 179.012 177.300 0.004 0.000 1.150 138 P CA 1.952 65.053 63.100 0.003 0.000 0.841 138 P CB -0.245 31.457 31.700 0.003 0.000 0.784 139 Q N 0.329 120.132 119.800 0.004 0.000 2.170 139 Q HA -0.212 4.128 4.340 -0.000 0.000 0.203 139 Q C 1.611 177.614 176.000 0.004 0.000 0.976 139 Q CA 1.175 56.981 55.803 0.004 0.000 0.858 139 Q CB -0.990 27.750 28.738 0.004 0.000 0.907 139 Q HN 0.442 nan 8.270 nan 0.000 0.433 140 Q N 0.236 120.038 119.800 0.004 0.000 2.201 140 Q HA 0.209 4.549 4.340 -0.000 0.000 0.217 140 Q C -0.418 175.584 176.000 0.004 0.000 0.860 140 Q CA -0.270 55.535 55.803 0.004 0.000 0.984 140 Q CB 0.443 29.183 28.738 0.004 0.000 1.095 140 Q HN 0.319 nan 8.270 nan 0.000 0.477 141 Q N 1.433 121.235 119.800 0.004 0.000 2.257 141 Q HA 0.447 4.787 4.340 -0.000 0.000 0.255 141 Q C -0.811 175.191 176.000 0.004 0.000 0.920 141 Q CA -0.388 55.417 55.803 0.004 0.000 0.927 141 Q CB 1.555 30.294 28.738 0.002 0.000 1.229 141 Q HN 0.202 nan 8.270 nan 0.000 0.433 142 R N 2.976 123.479 120.500 0.006 0.000 2.467 142 R HA 0.364 4.704 4.340 -0.000 0.000 0.299 142 R C -0.997 175.307 176.300 0.006 0.000 1.120 142 R CA -0.427 55.676 56.100 0.004 0.000 0.940 142 R CB 0.923 31.227 30.300 0.006 0.000 1.161 142 R HN 0.451 nan 8.270 nan 0.000 0.506 143 L N 4.431 125.650 121.223 -0.007 0.000 2.326 143 L HA 0.517 4.857 4.340 -0.000 0.000 0.278 143 L C -0.016 176.845 176.870 -0.014 0.000 1.092 143 L CA -0.303 54.532 54.840 -0.008 0.000 0.810 143 L CB 0.909 42.948 42.059 -0.034 0.000 1.153 143 L HN 0.443 nan 8.230 nan 0.000 0.439 144 I N 2.843 123.435 120.570 0.037 0.000 2.499 144 I HA 0.321 4.491 4.170 -0.000 0.000 0.288 144 I C -1.230 174.956 176.117 0.114 0.000 1.048 144 I CA -0.595 60.728 61.300 0.039 0.000 1.062 144 I CB 2.008 40.024 38.000 0.027 0.000 1.238 144 I HN 0.397 nan 8.210 nan 0.000 0.426 145 Y N 4.172 124.425 120.300 -0.077 0.000 2.485 145 Y HA 0.272 4.822 4.550 -0.000 0.000 0.345 145 Y C 0.804 176.705 175.900 0.003 0.000 0.998 145 Y CA -0.776 57.305 58.100 -0.032 0.000 1.059 145 Y CB 2.017 40.422 38.460 -0.092 0.000 1.234 145 Y HN 0.705 nan 8.280 nan 0.000 0.461 146 S N 2.012 117.367 115.700 -0.575 0.000 3.232 146 S HA -0.182 4.288 4.470 -0.000 0.000 0.301 146 S C 1.080 175.633 174.600 -0.078 0.000 0.795 146 S CA 1.220 59.248 58.200 -0.287 0.000 1.314 146 S CB -2.119 61.003 63.200 -0.131 0.000 0.834 146 S HN 2.197 nan 8.310 nan 0.000 0.436 147 G N -0.113 108.631 108.800 -0.092 0.000 2.417 147 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.233 147 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.233 147 G C 0.119 175.013 174.900 -0.010 0.000 1.103 147 G CA 0.434 45.505 45.100 -0.049 0.000 0.647 147 G HN 0.768 nan 8.290 nan 0.000 0.512 148 K N 1.787 122.208 120.400 0.035 0.000 2.144 148 K HA 0.515 4.835 4.320 -0.000 0.000 0.270 148 K C 0.905 177.517 176.600 0.019 0.000 1.005 148 K CA -0.373 55.947 56.287 0.056 0.000 0.932 148 K CB 0.908 33.487 32.500 0.131 0.000 1.021 148 K HN 0.609 nan 8.250 nan 0.000 0.462 152 D N 0.850 121.287 120.400 0.062 0.000 2.190 152 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 152 D C 0.656 176.986 176.300 0.050 0.000 0.992 152 D CA 1.357 55.385 54.000 0.046 0.000 0.854 152 D CB 0.379 41.197 40.800 0.029 0.000 0.936 152 D HN 0.571 nan 8.370 nan 0.000 0.462 153 E N 0.123 120.353 120.200 0.051 0.000 2.479 153 E HA 0.079 4.429 4.350 -0.000 0.000 0.193 153 E C 0.430 177.054 176.600 0.040 0.000 1.049 153 E CA 0.173 56.596 56.400 0.038 0.000 0.870 153 E CB 0.392 30.107 29.700 0.026 0.000 0.944 153 E HN 0.333 nan 8.360 nan 0.000 0.492 154 K N 0.943 121.385 120.400 0.071 0.000 2.132 154 K HA 0.289 4.609 4.320 -0.000 0.000 0.241 154 K C 0.473 177.117 176.600 0.073 0.000 1.000 154 K CA -0.346 55.972 56.287 0.052 0.000 0.911 154 K CB 1.000 33.522 32.500 0.038 0.000 1.093 154 K HN -0.041 nan 8.250 nan 0.000 0.460 155 T N -2.274 112.292 114.554 0.021 0.000 2.928 155 T HA 0.326 4.676 4.350 -0.000 0.000 0.284 155 T C 1.193 175.941 174.700 0.079 0.000 1.008 155 T CA -0.549 61.571 62.100 0.034 0.000 1.057 155 T CB 1.646 70.510 68.868 -0.007 0.000 1.018 155 T HN 0.559 nan 8.240 nan 0.000 0.493 156 A N 1.938 124.803 122.820 0.075 0.000 1.958 156 A HA 0.031 4.351 4.320 -0.000 0.000 0.221 156 A C 2.551 180.161 177.584 0.044 0.000 1.178 156 A CA 2.073 54.156 52.037 0.077 0.000 0.642 156 A CB -1.468 17.536 19.000 0.007 0.000 0.816 156 A HN 1.312 nan 8.150 nan 0.000 0.453 157 A N -0.291 122.527 122.820 -0.003 0.000 2.015 157 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 157 A C 1.402 178.940 177.584 -0.076 0.000 1.163 157 A CA 1.426 53.443 52.037 -0.034 0.000 0.646 157 A CB -0.396 18.584 19.000 -0.033 0.000 0.806 157 A HN 0.468 nan 8.150 nan 0.000 0.448 158 D N -1.703 118.610 120.400 -0.145 0.000 2.378 158 D HA -0.036 4.604 4.640 -0.000 0.000 0.227 158 D C 0.185 176.160 176.300 -0.541 0.000 1.012 158 D CA 0.867 54.672 54.000 -0.325 0.000 0.905 158 D CB -0.142 40.409 40.800 -0.415 0.000 0.895 158 D HN 0.729 nan 8.370 nan 0.000 0.532 159 Y N -0.084 120.177 120.300 -0.065 0.000 2.563 159 Y HA 0.083 4.633 4.550 -0.000 0.000 0.250 159 Y C 0.417 176.253 175.900 -0.106 0.000 1.126 159 Y CA -0.501 57.552 58.100 -0.078 0.000 1.231 159 Y CB 0.807 39.183 38.460 -0.141 0.000 1.288 159 Y HN -0.280 nan 8.280 nan 0.000 0.537 160 K N -0.292 120.111 120.400 0.005 0.000 3.299 160 K HA -0.168 4.152 4.320 -0.000 0.000 0.284 160 K C -0.204 176.344 176.600 -0.087 0.000 1.235 160 K CA 0.416 56.702 56.287 -0.002 0.000 0.833 160 K CB -2.528 30.019 32.500 0.079 0.000 1.330 160 K HN 0.425 nan 8.250 nan 0.000 0.510 164 G N -0.388 108.428 108.800 0.027 0.000 2.234 164 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.260 164 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.260 164 G C 0.901 175.836 174.900 0.058 0.000 0.987 164 G CA 0.973 46.093 45.100 0.034 0.000 0.625 164 G HN 1.675 nan 8.290 nan 0.000 0.532 165 S N -0.202 115.550 115.700 0.086 0.000 2.560 165 S HA 0.420 4.890 4.470 -0.000 0.000 0.284 165 S C 0.507 175.201 174.600 0.157 0.000 1.327 165 S CA 0.202 58.511 58.200 0.182 0.000 1.055 165 S CB 1.643 64.960 63.200 0.195 0.000 0.868 165 S HN 0.826 nan 8.310 nan 0.000 0.506 166 V N 5.323 125.348 119.914 0.186 0.000 2.357 166 V HA 0.351 4.470 4.120 -0.000 0.000 0.284 166 V C -0.157 175.989 176.094 0.087 0.000 1.018 166 V CA -0.543 61.786 62.300 0.049 0.000 0.841 166 V CB 0.738 32.525 31.823 -0.061 0.000 0.991 166 V HN 0.661 nan 8.190 nan 0.000 0.437 167 L N 4.978 126.231 121.223 0.048 0.000 2.275 167 L HA 0.522 4.862 4.340 -0.000 0.000 0.288 167 L C 0.144 176.971 176.870 -0.072 0.000 1.046 167 L CA -0.517 54.378 54.840 0.092 0.000 0.805 167 L CB 0.742 42.838 42.059 0.062 0.000 1.193 167 L HN 0.594 nan 8.230 nan 0.000 0.426 168 H N 4.041 123.126 119.070 0.025 0.000 2.580 168 H HA 0.207 4.763 4.556 -0.000 0.000 0.322 168 H C -0.589 174.736 175.328 -0.005 0.000 1.082 168 H CA -0.601 55.447 56.048 -0.001 0.000 1.383 168 H CB 2.492 32.242 29.762 -0.020 0.000 1.450 168 H HN 0.261 nan 8.280 nan 0.000 0.505 169 L N 5.567 126.834 121.223 0.073 0.000 2.297 169 L HA 0.230 4.570 4.340 -0.000 0.000 0.277 169 L C -1.026 175.874 176.870 0.051 0.000 1.040 169 L CA -0.503 54.362 54.840 0.042 0.000 0.867 169 L CB 0.260 42.326 42.059 0.012 0.000 1.244 169 L HN 0.226 nan 8.230 nan 0.000 0.433 170 V N 5.625 125.568 119.914 0.048 0.000 2.439 170 V HA 0.383 4.503 4.120 -0.000 0.000 0.282 170 V C 0.612 176.718 176.094 0.019 0.000 1.039 170 V CA -0.717 61.603 62.300 0.033 0.000 0.913 170 V CB 1.399 33.235 31.823 0.022 0.000 0.983 170 V HN 0.590 nan 8.190 nan 0.000 0.460 171 L N 3.200 124.432 121.223 0.014 0.000 2.439 171 L HA 0.581 4.920 4.340 -0.000 0.000 0.261 171 L C 0.935 177.809 176.870 0.007 0.000 1.153 171 L CA -0.355 54.490 54.840 0.009 0.000 0.808 171 L CB 0.869 42.933 42.059 0.008 0.000 1.126 171 L HN 0.796 nan 8.230 nan 0.000 0.460 172 A N 1.926 124.749 122.820 0.005 0.000 2.477 172 A HA 0.239 4.559 4.320 -0.000 0.000 0.246 172 A C 1.044 178.630 177.584 0.004 0.000 1.078 172 A CA -0.259 51.781 52.037 0.004 0.000 0.770 172 A CB 0.212 19.215 19.000 0.004 0.000 1.011 172 A HN 0.803 nan 8.150 nan 0.000 0.494 173 L N 2.035 123.260 121.223 0.003 0.000 2.005 173 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 173 L C 1.710 178.582 176.870 0.002 0.000 1.072 173 L CA 0.868 55.709 54.840 0.002 0.000 0.744 173 L CB -0.435 41.625 42.059 0.001 0.000 0.895 173 L HN 0.623 nan 8.230 nan 0.000 0.433 174 R N 1.487 121.988 120.500 0.002 0.000 2.845 174 R HA 0.055 4.395 4.340 -0.000 0.000 0.220 174 R C 0.552 176.853 176.300 0.003 0.000 1.528 174 R CA 0.140 56.241 56.100 0.002 0.000 1.374 174 R CB -1.234 29.068 30.300 0.002 0.000 1.104 174 R HN 0.225 nan 8.270 nan 0.000 0.510 175 G N 0.192 108.994 108.800 0.003 0.000 3.963 175 G HA2 0.408 4.368 3.960 -0.000 0.000 0.315 175 G HA3 0.408 4.368 3.960 -0.000 0.000 0.315 175 G C 0.603 175.505 174.900 0.003 0.000 1.254 175 G CA 0.154 45.256 45.100 0.003 0.000 1.395 175 G HN 0.374 nan 8.290 nan 0.000 0.538 176 G N 0.000 108.801 108.800 0.002 0.000 0.000 176 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 176 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 176 G CA 0.000 45.101 45.100 0.002 0.000 0.000 176 G HN 0.000 nan 8.290 nan 0.000 0.000