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 1ig7_1_A DATA FIRST_RESID 102 DATA SEQUENCE RKPRTPFTTA QLLALERKFR QKQYLSIAER AEFSSSLSLT ETQVKIWFQN DATA SEQUENCE RRAKAKRL 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 102 R HA 0.000 nan 4.340 nan 0.000 0.208 102 R C 0.000 176.300 176.300 -0.000 0.000 0.893 102 R CA 0.000 56.101 56.100 0.002 0.000 0.921 102 R CB 0.000 30.300 30.300 0.000 0.000 0.687 103 K N 1.372 121.771 120.400 -0.002 0.000 2.543 103 K HA 0.369 4.698 4.320 0.015 0.000 0.255 103 K C -2.645 173.947 176.600 -0.014 0.000 0.934 103 K CA -1.620 54.663 56.287 -0.006 0.000 0.810 103 K CB 2.151 34.651 32.500 -0.001 0.000 1.315 103 K HN 0.495 nan 8.250 nan 0.000 0.433 104 P HA 0.016 nan 4.420 nan 0.000 0.266 104 P C -0.780 176.489 177.300 -0.052 0.000 1.195 104 P CA -0.112 62.967 63.100 -0.035 0.000 0.768 104 P CB 0.490 32.167 31.700 -0.038 0.000 0.838 105 R N 1.171 121.637 120.500 -0.058 0.000 2.570 105 R HA 0.183 4.532 4.340 0.015 0.000 0.277 105 R C 0.127 176.332 176.300 -0.159 0.000 1.039 105 R CA -0.095 55.953 56.100 -0.087 0.000 1.065 105 R CB -0.636 29.621 30.300 -0.072 0.000 0.964 105 R HN 0.403 nan 8.270 nan 0.000 0.428 106 T N 5.523 119.917 114.554 -0.267 0.000 2.779 106 T HA 0.153 4.513 4.350 0.015 0.000 0.296 106 T C -1.810 172.550 174.700 -0.566 0.000 0.938 106 T CA -0.910 60.929 62.100 -0.435 0.000 1.119 106 T CB 0.689 69.189 68.868 -0.614 0.000 0.891 106 T HN 0.446 nan 8.240 nan 0.000 0.526 107 P HA 0.302 nan 4.420 nan 0.000 0.280 107 P C -0.593 176.551 177.300 -0.260 0.000 1.386 107 P CA -0.550 62.396 63.100 -0.256 0.000 0.899 107 P CB -0.017 31.610 31.700 -0.122 0.000 1.098 108 F N 0.853 120.801 119.950 -0.004 0.000 2.496 108 F HA 0.121 4.656 4.527 0.014 0.000 0.344 108 F C 1.925 177.702 175.800 -0.038 0.000 1.155 108 F CA 0.443 58.421 58.000 -0.036 0.000 1.302 108 F CB -0.044 38.921 39.000 -0.057 0.000 1.159 108 F HN 0.158 nan 8.300 nan 0.000 0.595 109 T N 0.473 115.116 114.554 0.147 0.000 2.828 109 T HA 0.113 4.472 4.350 0.015 0.000 0.290 109 T C 1.404 176.136 174.700 0.053 0.000 1.019 109 T CA 0.183 62.320 62.100 0.062 0.000 1.031 109 T CB 0.864 69.750 68.868 0.030 0.000 1.001 109 T HN 0.814 nan 8.240 nan 0.000 0.531 110 T N -0.066 114.506 114.554 0.030 0.000 2.915 110 T HA -0.002 4.357 4.350 0.015 0.000 0.269 110 T C 2.090 176.789 174.700 -0.001 0.000 1.071 110 T CA 0.768 62.880 62.100 0.020 0.000 1.132 110 T CB -0.286 68.592 68.868 0.016 0.000 0.878 110 T HN 0.544 nan 8.240 nan 0.000 0.479 111 A N 1.629 124.445 122.820 -0.006 0.000 1.898 111 A HA 0.001 4.330 4.320 0.015 0.000 0.214 111 A C 2.454 180.006 177.584 -0.054 0.000 1.183 111 A CA 1.078 53.103 52.037 -0.020 0.000 0.622 111 A CB -0.644 18.348 19.000 -0.013 0.000 0.824 111 A HN 0.546 nan 8.150 nan 0.000 0.444 112 Q N -0.248 119.513 119.800 -0.065 0.000 2.050 112 Q HA -0.089 4.261 4.340 0.015 0.000 0.202 112 Q C 2.008 177.855 176.000 -0.255 0.000 0.980 112 Q CA 1.499 57.209 55.803 -0.154 0.000 0.840 112 Q CB -0.352 28.329 28.738 -0.096 0.000 0.898 112 Q HN 0.653 nan 8.270 nan 0.000 0.424 113 L N 0.241 121.357 121.223 -0.177 0.000 2.131 113 L HA -0.200 4.149 4.340 0.015 0.000 0.210 113 L C 2.169 178.937 176.870 -0.169 0.000 1.092 113 L CA 0.825 55.530 54.840 -0.224 0.000 0.759 113 L CB -0.307 41.728 42.059 -0.039 0.000 0.903 113 L HN 0.263 nan 8.230 nan 0.000 0.435 114 L N -0.783 120.388 121.223 -0.088 0.000 2.109 114 L HA -0.105 4.245 4.340 0.015 0.000 0.207 114 L C 2.850 179.695 176.870 -0.042 0.000 1.086 114 L CA 0.920 55.735 54.840 -0.042 0.000 0.760 114 L CB -0.678 41.373 42.059 -0.012 0.000 0.910 114 L HN 0.194 nan 8.230 nan 0.000 0.437 115 A N 0.174 122.965 122.820 -0.049 0.000 1.933 115 A HA -0.142 4.187 4.320 0.015 0.000 0.218 115 A C 2.263 179.907 177.584 0.100 0.000 1.175 115 A CA 1.354 53.426 52.037 0.059 0.000 0.628 115 A CB -0.611 18.444 19.000 0.091 0.000 0.814 115 A HN 0.328 nan 8.150 nan 0.000 0.444 116 L N -1.139 119.952 121.223 -0.221 0.000 2.027 116 L HA -0.168 4.181 4.340 0.015 0.000 0.206 116 L C 2.661 179.296 176.870 -0.391 0.000 1.074 116 L CA 1.657 56.169 54.840 -0.546 0.000 0.745 116 L CB -0.372 40.618 42.059 -1.782 0.000 0.898 116 L HN 0.366 nan 8.230 nan 0.000 0.433 117 E N 0.526 120.593 120.200 -0.220 0.000 2.051 117 E HA -0.235 4.125 4.350 0.015 0.000 0.192 117 E C 2.224 178.904 176.600 0.133 0.000 0.991 117 E CA 1.421 57.871 56.400 0.084 0.000 0.799 117 E CB -0.031 29.714 29.700 0.076 0.000 0.748 117 E HN 0.383 nan 8.360 nan 0.000 0.449 118 R N -0.050 120.493 120.500 0.071 0.000 2.148 118 R HA -0.033 4.316 4.340 0.015 0.000 0.223 118 R C 2.046 178.386 176.300 0.067 0.000 1.088 118 R CA 1.384 57.528 56.100 0.074 0.000 0.985 118 R CB -0.245 30.081 30.300 0.044 0.000 0.880 118 R HN -0.085 nan 8.270 nan 0.000 0.451 119 K N 1.278 121.716 120.400 0.063 0.000 2.057 119 K HA -0.155 4.175 4.320 0.015 0.000 0.207 119 K C 1.679 178.401 176.600 0.204 0.000 1.049 119 K CA 1.510 57.800 56.287 0.005 0.000 0.931 119 K CB -0.587 31.808 32.500 -0.175 0.000 0.714 119 K HN 0.279 nan 8.250 nan 0.000 0.440 120 F N 0.966 120.988 119.950 0.120 0.000 2.171 120 F HA -0.133 4.400 4.527 0.011 0.000 0.300 120 F C 2.357 178.204 175.800 0.079 0.000 1.090 120 F CA 2.246 60.304 58.000 0.097 0.000 1.293 120 F CB -0.400 38.538 39.000 -0.103 0.000 1.013 120 F HN 0.116 nan 8.300 nan 0.000 0.486 121 R N 0.411 121.009 120.500 0.163 0.000 2.092 121 R HA -0.079 4.270 4.340 0.015 0.000 0.231 121 R C 2.107 178.395 176.300 -0.020 0.000 1.119 121 R CA 2.000 58.139 56.100 0.064 0.000 0.970 121 R CB -2.086 28.270 30.300 0.093 0.000 0.864 121 R HN 0.540 nan 8.270 nan 0.000 0.440 122 Q N 0.215 120.010 119.800 -0.009 0.000 2.079 122 Q HA 0.123 4.472 4.340 0.015 0.000 0.200 122 Q C 1.309 177.278 176.000 -0.051 0.000 0.974 122 Q CA 1.696 57.480 55.803 -0.031 0.000 0.840 122 Q CB 0.061 28.775 28.738 -0.039 0.000 0.898 122 Q HN 0.747 nan 8.270 nan 0.000 0.430 123 K N -1.432 118.932 120.400 -0.059 0.000 2.580 123 K HA 0.266 4.595 4.320 0.015 0.000 0.258 123 K C -0.613 175.944 176.600 -0.072 0.000 0.936 123 K CA -0.140 56.113 56.287 -0.056 0.000 0.852 123 K CB 1.302 33.795 32.500 -0.012 0.000 1.329 123 K HN 0.197 nan 8.250 nan 0.000 0.430 124 Q N 1.854 121.533 119.800 -0.202 0.000 2.403 124 Q HA 0.104 4.453 4.340 0.015 0.000 0.203 124 Q C -0.765 175.120 176.000 -0.193 0.000 0.932 124 Q CA 0.537 56.104 55.803 -0.393 0.000 0.945 124 Q CB 0.115 28.388 28.738 -0.774 0.000 1.045 124 Q HN 0.362 nan 8.270 nan 0.000 0.511 125 Y N -0.283 120.045 120.300 0.047 0.000 2.462 125 Y HA 0.409 4.964 4.550 0.009 0.000 0.346 125 Y C -0.634 175.159 175.900 -0.179 0.000 0.976 125 Y CA -1.382 56.705 58.100 -0.021 0.000 1.044 125 Y CB 1.373 39.825 38.460 -0.014 0.000 1.230 125 Y HN -0.112 nan 8.280 nan 0.000 0.455 126 L N 2.108 123.249 121.223 -0.137 0.000 2.334 126 L HA 0.527 4.876 4.340 0.015 0.000 0.276 126 L C 0.293 177.125 176.870 -0.064 0.000 1.014 126 L CA -0.882 53.847 54.840 -0.185 0.000 0.815 126 L CB 1.689 43.550 42.059 -0.331 0.000 1.268 126 L HN 0.804 nan 8.230 nan 0.000 0.428 127 S N 2.105 117.776 115.700 -0.048 0.000 2.617 127 S HA 0.298 4.777 4.470 0.015 0.000 0.259 127 S C 1.442 176.029 174.600 -0.023 0.000 1.301 127 S CA -0.651 57.533 58.200 -0.026 0.000 0.984 127 S CB 0.719 63.904 63.200 -0.025 0.000 0.954 127 S HN 0.389 nan 8.310 nan 0.000 0.572 128 I N 1.153 121.718 120.570 -0.009 0.000 2.163 128 I HA -0.177 4.002 4.170 0.015 0.000 0.243 128 I C 2.882 179.000 176.117 0.002 0.000 1.085 128 I CA 1.854 63.154 61.300 0.000 0.000 1.347 128 I CB -2.315 35.688 38.000 0.005 0.000 1.044 128 I HN 0.870 nan 8.210 nan 0.000 0.408 129 A N 0.252 123.071 122.820 -0.001 0.000 1.902 129 A HA -0.217 4.112 4.320 0.015 0.000 0.217 129 A C 2.255 179.843 177.584 0.007 0.000 1.181 129 A CA 1.667 53.706 52.037 0.004 0.000 0.623 129 A CB -0.670 18.329 19.000 -0.001 0.000 0.818 129 A HN 0.502 nan 8.150 nan 0.000 0.443 130 E N -0.984 119.211 120.200 -0.009 0.000 2.110 130 E HA -0.195 4.165 4.350 0.015 0.000 0.193 130 E C 2.281 178.897 176.600 0.026 0.000 0.988 130 E CA 1.121 57.513 56.400 -0.012 0.000 0.804 130 E CB -0.144 29.519 29.700 -0.062 0.000 0.745 130 E HN 0.609 nan 8.360 nan 0.000 0.458 131 R N 0.519 121.024 120.500 0.008 0.000 2.115 131 R HA -0.041 4.308 4.340 0.015 0.000 0.226 131 R C 2.147 178.488 176.300 0.069 0.000 1.100 131 R CA 1.009 57.130 56.100 0.036 0.000 0.980 131 R CB -0.044 30.253 30.300 -0.005 0.000 0.875 131 R HN 0.116 nan 8.270 nan 0.000 0.445 132 A N 0.828 123.675 122.820 0.046 0.000 1.898 132 A HA -0.151 4.179 4.320 0.015 0.000 0.216 132 A C 2.003 179.617 177.584 0.050 0.000 1.181 132 A CA 1.266 53.327 52.037 0.039 0.000 0.620 132 A CB -0.441 18.575 19.000 0.026 0.000 0.819 132 A HN 0.445 nan 8.150 nan 0.000 0.442 133 E N -1.331 118.909 120.200 0.066 0.000 2.072 133 E HA -0.155 4.205 4.350 0.015 0.000 0.191 133 E C 1.783 178.472 176.600 0.150 0.000 0.985 133 E CA 1.092 57.543 56.400 0.084 0.000 0.801 133 E CB -0.214 29.531 29.700 0.074 0.000 0.750 133 E HN 0.544 nan 8.360 nan 0.000 0.452 134 F N 1.691 121.630 119.950 -0.018 0.000 2.146 134 F HA -0.155 4.380 4.527 0.013 0.000 0.298 134 F C 2.623 178.418 175.800 -0.008 0.000 1.096 134 F CA 1.683 59.675 58.000 -0.014 0.000 1.275 134 F CB -0.732 38.255 39.000 -0.021 0.000 1.008 134 F HN 0.007 nan 8.300 nan 0.000 0.480 135 S N -0.994 114.677 115.700 -0.047 0.000 2.368 135 S HA -0.179 4.300 4.470 0.015 0.000 0.225 135 S C 2.227 176.764 174.600 -0.106 0.000 1.030 135 S CA 1.393 59.507 58.200 -0.143 0.000 0.999 135 S CB -1.026 62.154 63.200 -0.034 0.000 0.844 135 S HN 0.329 nan 8.310 nan 0.000 0.459 136 S N 2.205 117.883 115.700 -0.037 0.000 2.368 136 S HA -0.098 4.381 4.470 0.015 0.000 0.225 136 S C 2.304 176.883 174.600 -0.035 0.000 1.030 136 S CA 1.371 59.557 58.200 -0.022 0.000 0.999 136 S CB -0.687 62.516 63.200 0.005 0.000 0.844 136 S HN 0.847 nan 8.310 nan 0.000 0.459 137 S N 0.654 116.339 115.700 -0.025 0.000 2.442 137 S HA -0.007 4.473 4.470 0.015 0.000 0.236 137 S C 1.350 175.901 174.600 -0.082 0.000 1.007 137 S CA 0.756 58.947 58.200 -0.014 0.000 0.965 137 S CB -0.141 63.107 63.200 0.079 0.000 0.773 137 S HN 0.273 nan 8.310 nan 0.000 0.504 138 L N 1.159 122.273 121.223 -0.181 0.000 2.693 138 L HA 0.465 4.814 4.340 0.015 0.000 0.235 138 L C 0.723 177.525 176.870 -0.113 0.000 1.127 138 L CA 0.325 55.047 54.840 -0.196 0.000 0.914 138 L CB -0.326 41.496 42.059 -0.394 0.000 1.193 138 L HN 0.338 nan 8.230 nan 0.000 0.502 139 S N 0.109 115.760 115.700 -0.082 0.000 3.749 139 S HA -0.167 4.313 4.470 0.015 0.000 0.348 139 S C 0.088 174.668 174.600 -0.032 0.000 1.045 139 S CA 0.567 58.741 58.200 -0.044 0.000 1.051 139 S CB -1.836 61.348 63.200 -0.028 0.000 0.898 139 S HN 0.261 nan 8.310 nan 0.000 0.472 140 L N 0.454 121.650 121.223 -0.045 0.000 2.309 140 L HA 0.654 5.004 4.340 0.015 0.000 0.261 140 L C 0.951 177.827 176.870 0.010 0.000 1.021 140 L CA -0.907 53.937 54.840 0.007 0.000 0.823 140 L CB 1.708 43.778 42.059 0.017 0.000 1.366 140 L HN 0.342 nan 8.230 nan 0.000 0.423 141 T N -3.518 111.063 114.554 0.046 0.000 2.868 141 T HA 0.156 4.515 4.350 0.015 0.000 0.292 141 T C 0.800 175.533 174.700 0.055 0.000 1.028 141 T CA -0.536 61.590 62.100 0.044 0.000 1.059 141 T CB 1.173 70.071 68.868 0.051 0.000 0.991 141 T HN 0.655 nan 8.240 nan 0.000 0.531 142 E N 0.996 121.225 120.200 0.048 0.000 2.058 142 E HA -0.161 4.198 4.350 0.015 0.000 0.194 142 E C 2.269 178.920 176.600 0.086 0.000 0.997 142 E CA 1.850 58.284 56.400 0.057 0.000 0.801 142 E CB -0.487 29.240 29.700 0.045 0.000 0.746 142 E HN 0.792 nan 8.360 nan 0.000 0.450 143 T N 1.208 115.813 114.554 0.085 0.000 2.684 143 T HA -0.234 4.125 4.350 0.015 0.000 0.267 143 T C 1.886 176.677 174.700 0.152 0.000 1.036 143 T CA 1.507 63.669 62.100 0.104 0.000 1.148 143 T CB -0.286 68.632 68.868 0.084 0.000 0.863 143 T HN 0.195 nan 8.240 nan 0.000 0.436 144 Q N 0.103 120.004 119.800 0.168 0.000 2.077 144 Q HA -0.119 4.230 4.340 0.015 0.000 0.206 144 Q C 2.557 178.729 176.000 0.286 0.000 0.989 144 Q CA 1.521 57.486 55.803 0.269 0.000 0.853 144 Q CB -0.459 28.464 28.738 0.309 0.000 0.907 144 Q HN 0.355 nan 8.270 nan 0.000 0.418 145 V N 1.017 121.052 119.914 0.202 0.000 2.307 145 V HA -0.290 3.839 4.120 0.015 0.000 0.245 145 V C 2.252 178.586 176.094 0.400 0.000 1.045 145 V CA 2.027 64.482 62.300 0.259 0.000 1.024 145 V CB -0.670 31.243 31.823 0.150 0.000 0.651 145 V HN 0.374 nan 8.190 nan 0.000 0.449 146 K N 0.228 120.779 120.400 0.252 0.000 2.034 146 K HA -0.260 4.069 4.320 0.015 0.000 0.214 146 K C 2.032 178.792 176.600 0.268 0.000 1.051 146 K CA 2.416 58.837 56.287 0.223 0.000 0.931 146 K CB -0.385 32.200 32.500 0.141 0.000 0.715 146 K HN 0.391 nan 8.250 nan 0.000 0.446 147 I N -0.321 120.393 120.570 0.240 0.000 2.394 147 I HA -0.197 3.982 4.170 0.015 0.000 0.251 147 I C 2.180 178.415 176.117 0.196 0.000 1.136 147 I CA 1.127 62.545 61.300 0.197 0.000 1.425 147 I CB -0.248 37.853 38.000 0.169 0.000 1.079 147 I HN 0.412 nan 8.210 nan 0.000 0.425 148 W N 0.663 122.027 121.300 0.106 0.000 2.381 148 W HA -0.221 4.449 4.660 0.017 0.000 0.301 148 W C 2.190 178.676 176.519 -0.054 0.000 1.205 148 W CA 1.470 58.803 57.345 -0.020 0.000 1.285 148 W CB -0.346 29.004 29.460 -0.184 0.000 1.133 148 W HN 0.013 nan 8.180 nan 0.000 0.521 149 F N 0.516 120.612 119.950 0.244 0.000 2.146 149 F HA -0.221 4.313 4.527 0.012 0.000 0.298 149 F C 2.788 178.538 175.800 -0.083 0.000 1.096 149 F CA 2.245 60.329 58.000 0.140 0.000 1.275 149 F CB -0.957 38.206 39.000 0.271 0.000 1.008 149 F HN -0.053 nan 8.300 nan 0.000 0.480 150 Q N 0.394 120.280 119.800 0.143 0.000 2.030 150 Q HA -0.238 4.111 4.340 0.015 0.000 0.204 150 Q C 2.025 177.965 176.000 -0.100 0.000 0.986 150 Q CA 1.894 57.721 55.803 0.040 0.000 0.843 150 Q CB -0.159 28.620 28.738 0.068 0.000 0.904 150 Q HN 0.283 nan 8.270 nan 0.000 0.420 151 N N 0.211 118.798 118.700 -0.187 0.000 2.166 151 N HA -0.145 4.604 4.740 0.015 0.000 0.186 151 N C 1.686 176.913 175.510 -0.473 0.000 1.019 151 N CA 0.994 53.874 53.050 -0.282 0.000 0.856 151 N CB -0.270 38.045 38.487 -0.287 0.000 0.993 151 N HN 0.241 nan 8.380 nan 0.000 0.426 152 R N 0.911 120.937 120.500 -0.790 0.000 2.115 152 R HA 0.100 4.449 4.340 0.015 0.000 0.226 152 R C 2.025 177.942 176.300 -0.639 0.000 1.100 152 R CA 0.666 56.149 56.100 -1.028 0.000 0.980 152 R CB 0.082 29.258 30.300 -1.873 0.000 0.875 152 R HN 0.152 nan 8.270 nan 0.000 0.445 153 R N -0.402 119.908 120.500 -0.316 0.000 2.120 153 R HA -0.066 4.284 4.340 0.015 0.000 0.234 153 R C 2.120 178.375 176.300 -0.076 0.000 1.123 153 R CA 1.297 57.377 56.100 -0.034 0.000 0.975 153 R CB -0.099 30.204 30.300 0.004 0.000 0.866 153 R HN 0.182 nan 8.270 nan 0.000 0.446 154 A N 1.349 124.089 122.820 -0.133 0.000 1.897 154 A HA -0.200 4.130 4.320 0.015 0.000 0.215 154 A C 1.994 179.510 177.584 -0.112 0.000 1.181 154 A CA 1.550 53.530 52.037 -0.095 0.000 0.620 154 A CB -0.315 18.630 19.000 -0.092 0.000 0.821 154 A HN 0.293 nan 8.150 nan 0.000 0.443 155 K N 0.068 120.355 120.400 -0.188 0.000 2.026 155 K HA -0.022 4.308 4.320 0.015 0.000 0.208 155 K C 1.998 178.525 176.600 -0.122 0.000 1.048 155 K CA 1.548 57.732 56.287 -0.172 0.000 0.929 155 K CB -0.449 31.901 32.500 -0.250 0.000 0.713 155 K HN 0.252 nan 8.250 nan 0.000 0.439 156 A N 0.789 123.531 122.820 -0.129 0.000 1.972 156 A HA -0.141 4.188 4.320 0.015 0.000 0.219 156 A C 2.316 179.900 177.584 -0.000 0.000 1.169 156 A CA 2.317 54.334 52.037 -0.032 0.000 0.635 156 A CB -0.925 18.122 19.000 0.079 0.000 0.810 156 A HN 0.547 nan 8.150 nan 0.000 0.446 157 K N 0.190 120.585 120.400 -0.008 0.000 2.103 157 K HA -0.035 4.294 4.320 0.015 0.000 0.204 157 K C 2.080 178.676 176.600 -0.006 0.000 1.052 157 K CA 1.178 57.468 56.287 0.006 0.000 0.945 157 K CB -0.617 31.890 32.500 0.011 0.000 0.722 157 K HN 0.644 nan 8.250 nan 0.000 0.443 158 R N 0.012 120.497 120.500 -0.024 0.000 2.105 158 R HA 0.023 4.372 4.340 0.015 0.000 0.239 158 R C 1.141 177.431 176.300 -0.017 0.000 1.135 158 R CA 0.964 57.050 56.100 -0.023 0.000 0.967 158 R CB -0.816 29.462 30.300 -0.037 0.000 0.861 158 R HN 0.381 nan 8.270 nan 0.000 0.442 159 L N 0.000 121.212 121.223 -0.018 0.000 2.949 159 L HA 0.000 4.349 4.340 0.015 0.000 0.249 159 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 159 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 159 L HN 0.000 nan 8.230 nan 0.000 0.502