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 1b67_1_B DATA FIRST_RESID 103 DATA SEQUENCE ELPIAPIGRI IKNAGAERVS DDARIALAKV LEEMGEEIAS EAVKLAKHAG DATA SEQUENCE RKTIKAEDIE LARKM 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 103 E HA 0.000 nan 4.350 nan 0.000 0.291 103 E C 0.000 176.600 176.600 0.001 0.000 1.382 103 E CA 0.000 56.400 56.400 0.000 0.000 0.976 103 E CB 0.000 29.700 29.700 0.000 0.000 0.812 104 L N 3.269 124.493 121.223 0.001 0.000 4.547 104 L HA -0.134 4.206 4.340 0.000 0.000 0.575 104 L C -2.272 174.598 176.870 0.001 0.000 1.002 104 L CA -0.116 54.724 54.840 0.001 0.000 0.607 104 L CB -0.962 41.098 42.059 0.001 0.000 0.414 104 L HN 0.336 nan 8.230 nan 0.000 1.116 105 P HA 0.069 nan 4.420 nan 0.000 0.271 105 P C 0.953 178.253 177.300 0.000 0.000 1.216 105 P CA -0.185 62.915 63.100 0.000 0.000 0.776 105 P CB 0.648 32.348 31.700 0.000 0.000 0.881 106 I N -0.142 120.428 120.570 0.000 0.000 3.059 106 I HA 0.005 4.175 4.170 0.000 0.000 0.270 106 I C 1.673 177.790 176.117 0.000 0.000 1.238 106 I CA 0.740 62.040 61.300 0.000 0.000 1.478 106 I CB -0.596 37.405 38.000 0.000 0.000 1.097 106 I HN 0.152 nan 8.210 nan 0.000 0.455 107 A N 2.519 125.339 122.820 0.000 0.000 1.873 107 A HA 0.037 4.357 4.320 0.000 0.000 0.215 107 A C 0.307 177.891 177.584 0.000 0.000 1.186 107 A CA 1.366 53.403 52.037 0.000 0.000 0.616 107 A CB -1.881 17.119 19.000 0.000 0.000 0.823 107 A HN 0.381 nan 8.150 nan 0.000 0.442 108 P HA -0.139 nan 4.420 nan 0.000 0.216 108 P C 1.308 178.608 177.300 0.001 0.000 1.150 108 P CA 0.817 63.918 63.100 0.000 0.000 0.837 108 P CB -0.125 31.575 31.700 0.001 0.000 0.786 109 I N -0.569 120.002 120.570 0.001 0.000 2.226 109 I HA -0.119 4.051 4.170 0.000 0.000 0.245 109 I C 2.423 178.540 176.117 0.001 0.000 1.100 109 I CA 1.978 63.279 61.300 0.001 0.000 1.374 109 I CB -2.107 35.893 38.000 0.001 0.000 1.057 109 I HN 0.023 nan 8.210 nan 0.000 0.413 110 G N 0.831 109.631 108.800 0.000 0.000 2.422 110 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 110 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 110 G C 1.892 176.792 174.900 0.000 0.000 1.146 110 G CA 0.308 45.408 45.100 0.000 0.000 0.769 110 G HN 0.333 nan 8.290 nan 0.000 0.547 111 R N -0.228 120.272 120.500 0.000 0.000 2.115 111 R HA 0.106 4.446 4.340 0.000 0.000 0.230 111 R C 2.496 178.796 176.300 0.000 0.000 1.111 111 R CA 0.780 56.880 56.100 0.000 0.000 0.976 111 R CB -0.322 29.979 30.300 0.000 0.000 0.870 111 R HN 0.380 nan 8.270 nan 0.000 0.445 112 I N 0.642 121.213 120.570 0.001 0.000 2.226 112 I HA -0.288 3.882 4.170 0.000 0.000 0.245 112 I C 2.119 178.236 176.117 0.001 0.000 1.100 112 I CA 1.424 62.724 61.300 0.001 0.000 1.374 112 I CB -0.204 37.796 38.000 0.001 0.000 1.057 112 I HN 0.122 nan 8.210 nan 0.000 0.413 113 I N 0.523 121.093 120.570 0.001 0.000 2.315 113 I HA -0.269 3.901 4.170 0.000 0.000 0.248 113 I C 2.440 178.558 176.117 0.000 0.000 1.117 113 I CA 1.353 62.653 61.300 0.001 0.000 1.404 113 I CB -0.415 37.585 38.000 0.000 0.000 1.071 113 I HN 0.150 nan 8.210 nan 0.000 0.419 114 K N 0.874 121.275 120.400 0.000 0.000 2.097 114 K HA -0.143 4.177 4.320 0.000 0.000 0.206 114 K C 1.696 178.297 176.600 0.000 0.000 1.049 114 K CA 1.583 57.870 56.287 0.000 0.000 0.933 114 K CB -0.425 32.075 32.500 0.000 0.000 0.717 114 K HN 0.454 nan 8.250 nan 0.000 0.442 115 N N 0.694 119.395 118.700 0.000 0.000 2.364 115 N HA -0.121 4.619 4.740 0.000 0.000 0.183 115 N C 1.498 177.008 175.510 0.000 0.000 1.022 115 N CA 0.503 53.554 53.050 0.000 0.000 0.883 115 N CB 0.004 38.491 38.487 0.000 0.000 0.965 115 N HN 0.179 nan 8.380 nan 0.000 0.438 116 A N 0.144 122.964 122.820 0.000 0.000 2.208 116 A HA 0.324 4.644 4.320 0.000 0.000 0.209 116 A C 1.578 179.162 177.584 0.000 0.000 1.161 116 A CA 0.865 52.903 52.037 0.000 0.000 0.782 116 A CB -0.030 18.971 19.000 0.000 0.000 0.816 116 A HN 0.339 nan 8.150 nan 0.000 0.477 117 G N -2.383 106.418 108.800 0.000 0.000 2.192 117 G HA2 0.185 4.145 3.960 0.000 0.000 0.193 117 G HA3 0.185 4.145 3.960 0.000 0.000 0.193 117 G C 0.345 175.245 174.900 0.000 0.000 0.999 117 G CA -0.002 45.099 45.100 0.000 0.000 0.659 117 G HN 1.447 nan 8.290 nan 0.000 0.503 118 A N 0.337 123.157 122.820 0.000 0.000 2.488 118 A HA 0.625 4.945 4.320 0.000 0.000 0.249 118 A C 1.148 178.732 177.584 0.000 0.000 1.083 118 A CA 0.958 52.995 52.037 0.000 0.000 0.768 118 A CB 0.310 19.310 19.000 0.000 0.000 1.017 118 A HN 0.385 nan 8.150 nan 0.000 0.496 119 E N 1.268 121.468 120.200 0.000 0.000 2.122 119 E HA -0.037 4.313 4.350 0.000 0.000 0.190 119 E C 0.099 176.700 176.600 0.000 0.000 0.977 119 E CA 0.825 57.225 56.400 0.000 0.000 0.820 119 E CB 0.170 29.870 29.700 0.000 0.000 0.770 119 E HN 0.696 nan 8.360 nan 0.000 0.462 120 R N 0.062 120.562 120.500 0.000 0.000 2.673 120 R HA 0.491 4.831 4.340 0.000 0.000 0.281 120 R C -1.307 174.993 176.300 0.000 0.000 0.991 120 R CA -0.541 55.559 56.100 0.000 0.000 0.896 120 R CB 2.662 32.962 30.300 0.000 0.000 1.201 120 R HN -0.183 nan 8.270 nan 0.000 0.457 121 V N 1.888 121.802 119.914 0.000 0.000 2.482 121 V HA 0.249 4.369 4.120 0.000 0.000 0.295 121 V C 0.135 176.229 176.094 0.000 0.000 1.026 121 V CA -0.820 61.480 62.300 0.000 0.000 0.856 121 V CB 1.698 33.521 31.823 0.000 0.000 1.001 121 V HN 0.972 nan 8.190 nan 0.000 0.424 122 S N 1.788 117.488 115.700 0.000 0.000 2.603 122 S HA 0.174 4.644 4.470 0.000 0.000 0.268 122 S C 0.819 175.419 174.600 0.000 0.000 1.317 122 S CA -0.135 58.065 58.200 0.000 0.000 1.012 122 S CB 1.334 64.534 63.200 0.000 0.000 0.926 122 S HN 0.718 nan 8.310 nan 0.000 0.539 123 D N 1.162 121.563 120.400 0.000 0.000 2.144 123 D HA -0.138 4.502 4.640 0.000 0.000 0.199 123 D C 1.342 177.642 176.300 0.000 0.000 0.984 123 D CA 1.918 55.918 54.000 0.000 0.000 0.834 123 D CB -0.451 40.349 40.800 0.000 0.000 0.955 123 D HN 0.869 nan 8.370 nan 0.000 0.465 124 D N -0.271 120.129 120.400 0.000 0.000 2.219 124 D HA -0.067 4.573 4.640 0.000 0.000 0.205 124 D C 1.883 178.183 176.300 0.000 0.000 0.970 124 D CA 1.154 55.155 54.000 0.000 0.000 0.851 124 D CB -0.311 40.489 40.800 0.000 0.000 0.943 124 D HN 0.203 nan 8.370 nan 0.000 0.488 125 A N 0.997 123.817 122.820 0.000 0.000 1.930 125 A HA -0.142 4.178 4.320 0.000 0.000 0.217 125 A C 2.240 179.824 177.584 0.001 0.000 1.175 125 A CA 1.069 53.106 52.037 0.000 0.000 0.627 125 A CB -0.426 18.574 19.000 0.000 0.000 0.815 125 A HN 0.121 nan 8.150 nan 0.000 0.443 126 R N -0.467 120.033 120.500 0.000 0.000 2.081 126 R HA -0.051 4.289 4.340 0.000 0.000 0.235 126 R C 1.976 178.276 176.300 0.001 0.000 1.131 126 R CA 1.596 57.696 56.100 0.000 0.000 0.960 126 R CB -0.559 29.741 30.300 0.000 0.000 0.856 126 R HN 0.545 nan 8.270 nan 0.000 0.436 127 I N 0.878 121.448 120.570 0.000 0.000 2.252 127 I HA -0.244 3.926 4.170 0.000 0.000 0.245 127 I C 2.687 178.805 176.117 0.001 0.000 1.102 127 I CA 1.227 62.528 61.300 0.001 0.000 1.385 127 I CB -0.416 37.584 38.000 0.000 0.000 1.064 127 I HN 0.182 nan 8.210 nan 0.000 0.414 128 A N 0.579 123.400 122.820 0.001 0.000 1.902 128 A HA -0.216 4.104 4.320 0.000 0.000 0.217 128 A C 2.236 179.820 177.584 0.001 0.000 1.181 128 A CA 1.558 53.596 52.037 0.001 0.000 0.623 128 A CB -0.789 18.211 19.000 0.001 0.000 0.818 128 A HN 0.376 nan 8.150 nan 0.000 0.443 129 L N -0.392 120.831 121.223 0.001 0.000 2.093 129 L HA 0.039 4.379 4.340 0.000 0.000 0.208 129 L C 2.651 179.521 176.870 0.001 0.000 1.085 129 L CA 1.896 56.737 54.840 0.001 0.000 0.755 129 L CB -0.782 41.278 42.059 0.001 0.000 0.904 129 L HN 0.343 nan 8.230 nan 0.000 0.435 130 A N -0.496 122.324 122.820 0.001 0.000 1.908 130 A HA -0.256 4.064 4.320 0.000 0.000 0.218 130 A C 2.337 179.921 177.584 0.001 0.000 1.181 130 A CA 2.067 54.105 52.037 0.001 0.000 0.627 130 A CB -0.486 18.514 19.000 0.001 0.000 0.818 130 A HN 0.505 nan 8.150 nan 0.000 0.445 131 K N -0.612 119.788 120.400 0.001 0.000 2.097 131 K HA -0.024 4.296 4.320 0.000 0.000 0.205 131 K C 1.854 178.455 176.600 0.001 0.000 1.050 131 K CA 1.239 57.527 56.287 0.001 0.000 0.938 131 K CB -0.301 32.200 32.500 0.001 0.000 0.718 131 K HN 0.296 nan 8.250 nan 0.000 0.442 132 V N 1.869 121.784 119.914 0.001 0.000 2.343 132 V HA -0.227 3.894 4.120 0.000 0.000 0.247 132 V C 2.148 178.243 176.094 0.001 0.000 1.051 132 V CA 1.602 63.903 62.300 0.001 0.000 1.036 132 V CB -0.363 31.460 31.823 0.001 0.000 0.654 132 V HN 0.286 nan 8.190 nan 0.000 0.451 133 L N -0.523 120.701 121.223 0.001 0.000 2.156 133 L HA -0.141 4.199 4.340 0.000 0.000 0.208 133 L C 2.508 179.379 176.870 0.002 0.000 1.095 133 L CA 1.315 56.156 54.840 0.001 0.000 0.770 133 L CB -0.592 41.468 42.059 0.001 0.000 0.914 133 L HN 0.396 nan 8.230 nan 0.000 0.439 134 E N 0.237 120.438 120.200 0.001 0.000 2.077 134 E HA -0.290 4.060 4.350 0.000 0.000 0.193 134 E C 2.020 178.621 176.600 0.002 0.000 0.989 134 E CA 1.497 57.898 56.400 0.001 0.000 0.800 134 E CB -0.004 29.696 29.700 0.001 0.000 0.746 134 E HN 0.445 nan 8.360 nan 0.000 0.452 135 E N 0.705 120.906 120.200 0.002 0.000 2.051 135 E HA -0.196 4.154 4.350 0.000 0.000 0.192 135 E C 2.046 178.647 176.600 0.003 0.000 0.991 135 E CA 1.221 57.622 56.400 0.002 0.000 0.799 135 E CB 0.002 29.703 29.700 0.002 0.000 0.748 135 E HN 0.184 nan 8.360 nan 0.000 0.449 136 M N -0.013 119.589 119.600 0.002 0.000 2.159 136 M HA -0.052 4.428 4.480 0.000 0.000 0.263 136 M C 2.378 178.680 176.300 0.003 0.000 1.063 136 M CA 1.499 56.801 55.300 0.003 0.000 1.110 136 M CB -0.376 32.225 32.600 0.003 0.000 1.374 136 M HN 0.321 nan 8.290 nan 0.000 0.411 137 G N 0.255 109.056 108.800 0.003 0.000 2.446 137 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 137 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 137 G C 1.336 176.238 174.900 0.003 0.000 1.168 137 G CA 0.909 46.011 45.100 0.003 0.000 0.771 137 G HN 0.492 nan 8.290 nan 0.000 0.551 138 E N 0.320 120.522 120.200 0.003 0.000 2.110 138 E HA -0.118 4.232 4.350 0.000 0.000 0.193 138 E C 2.484 179.086 176.600 0.004 0.000 0.988 138 E CA 1.166 57.567 56.400 0.003 0.000 0.804 138 E CB -0.063 29.638 29.700 0.002 0.000 0.745 138 E HN 0.603 nan 8.360 nan 0.000 0.458 139 E N 0.498 120.701 120.200 0.005 0.000 2.046 139 E HA -0.129 4.221 4.350 0.000 0.000 0.190 139 E C 2.149 178.753 176.600 0.007 0.000 0.982 139 E CA 0.708 57.112 56.400 0.006 0.000 0.800 139 E CB -0.032 29.671 29.700 0.006 0.000 0.756 139 E HN 0.229 nan 8.360 nan 0.000 0.449 140 I N 1.396 121.970 120.570 0.007 0.000 2.179 140 I HA -0.295 3.876 4.170 0.000 0.000 0.242 140 I C 2.570 178.692 176.117 0.008 0.000 1.088 140 I CA 1.087 62.392 61.300 0.007 0.000 1.357 140 I CB -0.349 37.654 38.000 0.006 0.000 1.051 140 I HN 0.094 nan 8.210 nan 0.000 0.409 141 A N -0.237 122.587 122.820 0.006 0.000 1.908 141 A HA -0.267 4.053 4.320 0.000 0.000 0.218 141 A C 2.494 180.082 177.584 0.007 0.000 1.181 141 A CA 2.302 54.343 52.037 0.006 0.000 0.627 141 A CB -0.927 18.075 19.000 0.004 0.000 0.818 141 A HN 0.409 nan 8.150 nan 0.000 0.445 142 S N -0.648 115.056 115.700 0.007 0.000 2.370 142 S HA -0.239 4.231 4.470 0.000 0.000 0.226 142 S C 2.068 176.676 174.600 0.013 0.000 1.033 142 S CA 2.004 60.208 58.200 0.007 0.000 1.011 142 S CB -0.320 62.884 63.200 0.007 0.000 0.852 142 S HN 0.632 nan 8.310 nan 0.000 0.457 143 E N 1.064 121.275 120.200 0.017 0.000 2.106 143 E HA 0.068 4.418 4.350 0.000 0.000 0.192 143 E C 1.970 178.588 176.600 0.030 0.000 0.984 143 E CA 1.385 57.801 56.400 0.027 0.000 0.806 143 E CB -0.680 29.034 29.700 0.023 0.000 0.750 143 E HN 0.509 nan 8.360 nan 0.000 0.458 144 A N 0.045 122.877 122.820 0.020 0.000 1.898 144 A HA -0.105 4.215 4.320 0.000 0.000 0.216 144 A C 2.481 180.075 177.584 0.017 0.000 1.181 144 A CA 1.500 53.549 52.037 0.019 0.000 0.620 144 A CB -0.761 18.247 19.000 0.013 0.000 0.819 144 A HN 0.189 nan 8.150 nan 0.000 0.442 145 V N 0.212 120.132 119.914 0.010 0.000 2.392 145 V HA -0.301 3.819 4.120 0.000 0.000 0.249 145 V C 2.449 178.542 176.094 -0.002 0.000 1.059 145 V CA 2.451 64.751 62.300 0.001 0.000 1.051 145 V CB -0.669 31.151 31.823 -0.005 0.000 0.658 145 V HN 0.556 nan 8.190 nan 0.000 0.455 146 K N -0.710 119.695 120.400 0.009 0.000 2.062 146 K HA -0.089 4.231 4.320 0.000 0.000 0.205 146 K C 2.051 178.695 176.600 0.074 0.000 1.051 146 K CA 0.917 57.206 56.287 0.004 0.000 0.941 146 K CB -0.279 32.248 32.500 0.044 0.000 0.719 146 K HN 0.203 nan 8.250 nan 0.000 0.440 147 L N 1.119 122.401 121.223 0.099 0.000 2.042 147 L HA -0.202 4.138 4.340 0.000 0.000 0.210 147 L C 2.360 179.283 176.870 0.088 0.000 1.076 147 L CA 1.846 56.755 54.840 0.116 0.000 0.749 147 L CB -0.954 41.142 42.059 0.063 0.000 0.893 147 L HN 0.160 nan 8.230 nan 0.000 0.432 148 A N -0.896 121.951 122.820 0.044 0.000 1.877 148 A HA -0.272 4.048 4.320 0.000 0.000 0.216 148 A C 2.449 180.045 177.584 0.019 0.000 1.186 148 A CA 2.016 54.069 52.037 0.027 0.000 0.620 148 A CB -0.530 18.477 19.000 0.012 0.000 0.822 148 A HN 0.404 nan 8.150 nan 0.000 0.443 149 K N -1.203 119.191 120.400 -0.010 0.000 2.097 149 K HA -0.205 4.115 4.320 0.000 0.000 0.205 149 K C 1.792 178.369 176.600 -0.039 0.000 1.050 149 K CA 1.639 57.896 56.287 -0.050 0.000 0.938 149 K CB -0.315 32.118 32.500 -0.112 0.000 0.718 149 K HN 0.708 nan 8.250 nan 0.000 0.442 150 H N -1.015 118.055 119.070 -0.000 0.000 2.489 150 H HA -0.036 4.520 4.556 -0.000 0.000 0.293 150 H C 1.576 176.904 175.328 -0.000 0.000 1.066 150 H CA 1.038 57.086 56.048 -0.000 0.000 1.305 150 H CB 0.234 29.997 29.762 -0.000 0.000 1.386 150 H HN 0.354 nan 8.280 nan 0.000 0.551 151 A N -0.432 122.458 122.820 0.115 0.000 2.195 151 A HA 0.327 4.647 4.320 0.000 0.000 0.210 151 A C 1.686 179.294 177.584 0.041 0.000 1.165 151 A CA 0.735 52.812 52.037 0.066 0.000 0.806 151 A CB 0.013 19.041 19.000 0.047 0.000 0.847 151 A HN 0.475 nan 8.150 nan 0.000 0.482 152 G N -1.004 107.815 108.800 0.031 0.000 2.164 152 G HA2 -0.175 3.785 3.960 0.000 0.000 0.212 152 G HA3 -0.175 3.785 3.960 0.000 0.000 0.212 152 G C -0.025 174.880 174.900 0.008 0.000 1.031 152 G CA 0.221 45.330 45.100 0.015 0.000 0.730 152 G HN 0.664 nan 8.290 nan 0.000 0.501 153 R N -0.436 120.068 120.500 0.006 0.000 2.686 153 R HA 0.675 5.015 4.340 0.000 0.000 0.286 153 R C 1.153 177.452 176.300 -0.001 0.000 0.969 153 R CA -0.548 55.554 56.100 0.004 0.000 0.898 153 R CB 0.988 31.294 30.300 0.009 0.000 1.183 153 R HN 0.098 nan 8.270 nan 0.000 0.456 154 K N 0.828 121.227 120.400 -0.002 0.000 2.242 154 K HA 0.142 4.462 4.320 0.000 0.000 0.200 154 K C -0.363 176.235 176.600 -0.002 0.000 1.050 154 K CA 0.718 57.003 56.287 -0.004 0.000 0.981 154 K CB 0.587 33.084 32.500 -0.004 0.000 0.795 154 K HN 0.480 nan 8.250 nan 0.000 0.477 155 T N 1.950 116.504 114.554 0.000 0.000 2.767 155 T HA 0.321 4.671 4.350 0.000 0.000 0.288 155 T C -0.445 174.257 174.700 0.002 0.000 0.963 155 T CA -0.568 61.532 62.100 0.001 0.000 1.019 155 T CB 1.023 69.892 68.868 0.001 0.000 0.923 155 T HN -0.012 nan 8.240 nan 0.000 0.468 156 I N 3.588 124.159 120.570 0.002 0.000 2.471 156 I HA 0.210 4.380 4.170 0.000 0.000 0.286 156 I C 0.825 176.945 176.117 0.004 0.000 1.079 156 I CA 0.141 61.444 61.300 0.004 0.000 1.398 156 I CB 0.444 38.446 38.000 0.003 0.000 1.403 156 I HN 0.319 nan 8.210 nan 0.000 0.530 157 K N 3.518 123.922 120.400 0.006 0.000 2.245 157 K HA 0.711 5.031 4.320 0.000 0.000 0.234 157 K C 1.095 177.699 176.600 0.006 0.000 1.021 157 K CA -0.113 56.177 56.287 0.005 0.000 0.898 157 K CB 1.370 33.873 32.500 0.006 0.000 1.163 157 K HN 0.632 nan 8.250 nan 0.000 0.459 158 A N 0.735 123.557 122.820 0.005 0.000 1.940 158 A HA -0.214 4.106 4.320 0.000 0.000 0.219 158 A C 2.028 179.615 177.584 0.005 0.000 1.176 158 A CA 2.434 54.474 52.037 0.004 0.000 0.631 158 A CB -0.818 18.185 19.000 0.004 0.000 0.814 158 A HN 0.910 nan 8.150 nan 0.000 0.446 159 E N 0.402 120.606 120.200 0.006 0.000 2.204 159 E HA -0.187 4.163 4.350 0.000 0.000 0.194 159 E C 1.065 177.670 176.600 0.008 0.000 0.989 159 E CA 1.443 57.847 56.400 0.006 0.000 0.824 159 E CB -0.422 29.282 29.700 0.006 0.000 0.756 159 E HN 0.531 nan 8.360 nan 0.000 0.477 160 D N 0.778 121.184 120.400 0.010 0.000 2.117 160 D HA -0.115 4.525 4.640 0.000 0.000 0.197 160 D C 1.884 178.191 176.300 0.011 0.000 0.987 160 D CA 0.984 54.992 54.000 0.013 0.000 0.829 160 D CB -0.051 40.757 40.800 0.014 0.000 0.961 160 D HN 0.231 nan 8.370 nan 0.000 0.460 161 I N 1.822 122.397 120.570 0.009 0.000 2.252 161 I HA -0.170 4.000 4.170 0.000 0.000 0.245 161 I C 2.234 178.355 176.117 0.007 0.000 1.102 161 I CA 1.061 62.365 61.300 0.007 0.000 1.385 161 I CB -1.008 36.995 38.000 0.006 0.000 1.064 161 I HN 0.053 nan 8.210 nan 0.000 0.414 162 E N 0.767 120.970 120.200 0.006 0.000 2.110 162 E HA -0.162 4.188 4.350 0.000 0.000 0.193 162 E C 2.432 179.035 176.600 0.005 0.000 0.988 162 E CA 0.969 57.371 56.400 0.005 0.000 0.804 162 E CB -0.324 29.378 29.700 0.004 0.000 0.745 162 E HN 0.470 nan 8.360 nan 0.000 0.458 163 L N 0.623 121.850 121.223 0.006 0.000 2.072 163 L HA -0.071 4.269 4.340 0.000 0.000 0.205 163 L C 2.641 179.515 176.870 0.007 0.000 1.079 163 L CA 0.900 55.744 54.840 0.006 0.000 0.752 163 L CB -0.524 41.539 42.059 0.007 0.000 0.906 163 L HN 0.075 nan 8.230 nan 0.000 0.436 164 A N 0.712 123.538 122.820 0.010 0.000 1.933 164 A HA -0.235 4.085 4.320 0.000 0.000 0.218 164 A C 2.397 179.986 177.584 0.008 0.000 1.175 164 A CA 1.721 53.765 52.037 0.011 0.000 0.628 164 A CB -0.644 18.364 19.000 0.013 0.000 0.814 164 A HN 0.458 nan 8.150 nan 0.000 0.444 165 R N 0.276 120.780 120.500 0.006 0.000 2.159 165 R HA -0.145 4.195 4.340 0.000 0.000 0.237 165 R C 0.563 176.865 176.300 0.004 0.000 1.131 165 R CA 1.683 57.786 56.100 0.005 0.000 0.982 165 R CB -0.419 29.883 30.300 0.004 0.000 0.868 165 R HN 0.388 nan 8.270 nan 0.000 0.453 166 K N 0.427 120.829 120.400 0.003 0.000 2.611 166 K HA 0.030 4.350 4.320 0.000 0.000 0.193 166 K C 0.300 176.901 176.600 0.002 0.000 1.026 166 K CA 0.210 56.498 56.287 0.002 0.000 1.063 166 K CB -0.174 32.326 32.500 0.001 0.000 0.839 166 K HN 0.170 nan 8.250 nan 0.000 0.505 167 M N 0.000 119.602 119.600 0.003 0.000 0.000 167 M HA 0.000 4.480 4.480 0.000 0.000 0.000 167 M CA 0.000 55.302 55.300 0.003 0.000 0.000 167 M CB 0.000 32.603 32.600 0.005 0.000 0.000 167 M HN 0.000 nan 8.290 nan 0.000 0.000