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 2gom_1_B DATA FIRST_RESID 106 DATA SEQUENCE KKEQKLIQAQ NLVREFEKTH TVSAHRKAQK AVNLVSFEYK VKKMVLQERI DATA SEQUENCE DNVLKQGLVR 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 106 K HA 0.000 nan 4.320 nan 0.000 0.191 106 K C 0.000 176.622 176.600 0.037 0.000 0.988 106 K CA 0.000 56.299 56.287 0.020 0.000 0.838 106 K CB 0.000 32.512 32.500 0.020 0.000 1.064 107 K N 0.539 120.972 120.400 0.055 0.000 2.155 107 K HA -0.016 4.304 4.320 -0.000 0.000 0.203 107 K C 1.742 178.467 176.600 0.208 0.000 1.052 107 K CA 2.142 58.498 56.287 0.115 0.000 0.948 107 K CB -0.421 32.116 32.500 0.061 0.000 0.728 107 K HN 0.769 nan 8.250 nan 0.000 0.448 108 E N -0.028 120.262 120.200 0.150 0.000 2.110 108 E HA -0.234 4.115 4.350 -0.000 0.000 0.193 108 E C 2.387 178.989 176.600 0.004 0.000 0.988 108 E CA 1.212 57.646 56.400 0.057 0.000 0.804 108 E CB 0.021 29.742 29.700 0.035 0.000 0.745 108 E HN 0.730 nan 8.360 nan 0.000 0.458 109 Q N 1.002 120.814 119.800 0.020 0.000 2.061 109 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 109 Q C 1.950 177.953 176.000 0.005 0.000 0.984 109 Q CA 1.272 57.078 55.803 0.006 0.000 0.846 109 Q CB 0.189 28.933 28.738 0.010 0.000 0.902 109 Q HN -0.017 nan 8.270 nan 0.000 0.421 110 K N 0.455 120.869 120.400 0.024 0.000 2.063 110 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 110 K C 2.142 178.749 176.600 0.011 0.000 1.048 110 K CA 0.869 57.172 56.287 0.025 0.000 0.928 110 K CB -0.578 31.951 32.500 0.049 0.000 0.713 110 K HN 0.256 nan 8.250 nan 0.000 0.442 111 L N 1.464 122.683 121.223 -0.006 0.000 2.046 111 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 111 L C 2.052 178.877 176.870 -0.076 0.000 1.077 111 L CA 1.417 56.208 54.840 -0.082 0.000 0.747 111 L CB -0.403 41.487 42.059 -0.281 0.000 0.896 111 L HN 0.017 nan 8.230 nan 0.000 0.432 112 I N -0.423 120.108 120.570 -0.064 0.000 2.179 112 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 112 I C 2.570 178.671 176.117 -0.027 0.000 1.088 112 I CA 1.400 62.672 61.300 -0.047 0.000 1.357 112 I CB -1.465 36.512 38.000 -0.037 0.000 1.051 112 I HN 0.465 nan 8.210 nan 0.000 0.409 113 Q N 0.435 120.225 119.800 -0.018 0.000 2.096 113 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 113 Q C 2.406 178.400 176.000 -0.010 0.000 0.982 113 Q CA 2.021 57.818 55.803 -0.011 0.000 0.850 113 Q CB -0.255 28.479 28.738 -0.007 0.000 0.901 113 Q HN 0.569 nan 8.270 nan 0.000 0.422 114 A N 0.886 123.699 122.820 -0.012 0.000 1.902 114 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 114 A C 1.972 179.554 177.584 -0.003 0.000 1.181 114 A CA 1.436 53.468 52.037 -0.008 0.000 0.623 114 A CB -0.466 18.530 19.000 -0.005 0.000 0.818 114 A HN 0.342 nan 8.150 nan 0.000 0.443 115 Q N -0.328 119.464 119.800 -0.013 0.000 2.061 115 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 115 Q C 1.868 177.871 176.000 0.005 0.000 0.984 115 Q CA 1.608 57.406 55.803 -0.009 0.000 0.846 115 Q CB -0.229 28.493 28.738 -0.027 0.000 0.902 115 Q HN 0.636 nan 8.270 nan 0.000 0.421 116 N N 0.384 119.085 118.700 0.003 0.000 2.142 116 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 116 N C 1.746 177.271 175.510 0.026 0.000 1.023 116 N CA 0.986 54.043 53.050 0.011 0.000 0.852 116 N CB -0.161 38.329 38.487 0.005 0.000 0.998 116 N HN 0.209 nan 8.380 nan 0.000 0.424 117 L N 0.150 121.386 121.223 0.022 0.000 2.156 117 L HA -0.025 4.314 4.340 -0.000 0.000 0.208 117 L C 2.113 179.028 176.870 0.076 0.000 1.095 117 L CA 0.382 55.242 54.840 0.032 0.000 0.770 117 L CB -0.209 41.849 42.059 -0.001 0.000 0.914 117 L HN -0.051 nan 8.230 nan 0.000 0.439 118 V N -0.112 119.847 119.914 0.075 0.000 2.343 118 V HA -0.296 3.823 4.120 -0.000 0.000 0.247 118 V C 2.661 178.831 176.094 0.126 0.000 1.051 118 V CA 1.786 64.165 62.300 0.132 0.000 1.036 118 V CB -0.609 31.269 31.823 0.092 0.000 0.654 118 V HN 0.433 nan 8.190 nan 0.000 0.451 119 R N -0.101 120.442 120.500 0.073 0.000 2.083 119 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 119 R C 2.382 178.724 176.300 0.071 0.000 1.137 119 R CA 1.708 57.839 56.100 0.052 0.000 0.951 119 R CB -0.173 30.146 30.300 0.033 0.000 0.851 119 R HN 0.469 nan 8.270 nan 0.000 0.434 120 E N 0.020 120.274 120.200 0.090 0.000 2.077 120 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 120 E C 1.689 178.394 176.600 0.175 0.000 0.989 120 E CA 0.976 57.440 56.400 0.107 0.000 0.800 120 E CB -0.422 29.332 29.700 0.091 0.000 0.746 120 E HN 0.306 nan 8.360 nan 0.000 0.452 121 F N 2.241 122.200 119.950 0.014 0.000 2.134 121 F HA -0.133 4.394 4.527 0.000 0.000 0.299 121 F C 1.947 177.735 175.800 -0.021 0.000 1.097 121 F CA 1.442 59.446 58.000 0.007 0.000 1.264 121 F CB -0.234 38.766 39.000 0.000 0.000 1.001 121 F HN -0.003 nan 8.300 nan 0.000 0.479 122 E N -0.127 119.996 120.200 -0.128 0.000 2.153 122 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 122 E C 2.128 178.727 176.600 -0.001 0.000 0.988 122 E CA 1.105 57.380 56.400 -0.208 0.000 0.811 122 E CB -0.074 29.572 29.700 -0.089 0.000 0.746 122 E HN 0.332 nan 8.360 nan 0.000 0.466 123 K N -0.156 120.276 120.400 0.054 0.000 2.103 123 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 123 K C 2.290 178.966 176.600 0.126 0.000 1.052 123 K CA 1.718 58.054 56.287 0.082 0.000 0.945 123 K CB -0.078 32.458 32.500 0.060 0.000 0.722 123 K HN 0.276 nan 8.250 nan 0.000 0.443 124 T N -4.070 110.585 114.554 0.168 0.000 2.978 124 T HA 0.035 4.385 4.350 -0.000 0.000 0.248 124 T C 0.206 175.061 174.700 0.258 0.000 1.018 124 T CA 0.012 62.214 62.100 0.169 0.000 1.026 124 T CB -0.066 68.892 68.868 0.150 0.000 1.032 124 T HN 0.202 nan 8.240 nan 0.000 0.485 125 H N 2.228 121.301 119.070 0.005 0.000 2.921 125 H HA -0.136 4.419 4.556 -0.001 0.000 0.281 125 H C 0.379 175.841 175.328 0.222 0.000 1.165 125 H CA 0.704 56.746 56.048 -0.009 0.000 1.151 125 H CB -2.572 27.146 29.762 -0.075 0.000 1.311 125 H HN 0.823 nan 8.280 nan 0.000 0.361 126 T N -3.970 110.810 114.554 0.376 0.000 2.882 126 T HA 0.397 4.747 4.350 -0.000 0.000 0.287 126 T C 1.735 176.594 174.700 0.265 0.000 1.014 126 T CA -0.321 61.935 62.100 0.259 0.000 1.049 126 T CB 1.683 70.652 68.868 0.168 0.000 1.001 126 T HN -0.007 nan 8.240 nan 0.000 0.525 127 V N 1.873 121.885 119.914 0.164 0.000 2.332 127 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 127 V C 3.011 179.148 176.094 0.072 0.000 1.055 127 V CA 2.385 64.757 62.300 0.119 0.000 1.038 127 V CB -1.140 30.731 31.823 0.080 0.000 0.651 127 V HN 1.104 nan 8.190 nan 0.000 0.450 128 S N -0.146 115.586 115.700 0.054 0.000 2.356 128 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 128 S C 2.116 176.698 174.600 -0.030 0.000 1.032 128 S CA 1.689 59.896 58.200 0.011 0.000 1.005 128 S CB -0.347 62.868 63.200 0.024 0.000 0.867 128 S HN 0.620 nan 8.310 nan 0.000 0.449 129 A N 0.470 123.301 122.820 0.019 0.000 1.969 129 A HA -0.085 4.234 4.320 -0.000 0.000 0.218 129 A C 1.905 179.279 177.584 -0.350 0.000 1.169 129 A CA 2.048 54.080 52.037 -0.008 0.000 0.635 129 A CB -1.293 17.839 19.000 0.220 0.000 0.810 129 A HN 0.837 nan 8.150 nan 0.000 0.445 130 H N 0.026 118.654 119.070 -0.737 0.000 2.319 130 H HA -0.092 4.464 4.556 -0.001 0.000 0.299 130 H C 2.169 177.134 175.328 -0.606 0.000 1.092 130 H CA 2.266 57.520 56.048 -1.324 0.000 1.302 130 H CB -0.167 29.104 29.762 -0.819 0.000 1.373 130 H HN 0.444 nan 8.280 nan 0.000 0.497 131 R N 0.205 120.403 120.500 -0.503 0.000 2.075 131 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 131 R C 2.480 178.593 176.300 -0.311 0.000 1.126 131 R CA 1.553 57.405 56.100 -0.414 0.000 0.963 131 R CB -0.036 30.155 30.300 -0.182 0.000 0.858 131 R HN 0.352 nan 8.270 nan 0.000 0.435 132 K N 0.382 120.645 120.400 -0.229 0.000 2.057 132 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 132 K C 2.188 178.689 176.600 -0.166 0.000 1.049 132 K CA 1.388 57.583 56.287 -0.152 0.000 0.931 132 K CB -0.143 32.303 32.500 -0.091 0.000 0.714 132 K HN 0.145 nan 8.250 nan 0.000 0.440 133 A N 1.194 123.875 122.820 -0.232 0.000 1.873 133 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 133 A C 2.171 179.643 177.584 -0.186 0.000 1.186 133 A CA 1.575 53.507 52.037 -0.175 0.000 0.616 133 A CB -0.481 18.424 19.000 -0.159 0.000 0.823 133 A HN 0.215 nan 8.150 nan 0.000 0.442 134 Q N 0.162 119.767 119.800 -0.324 0.000 2.119 134 Q HA -0.150 4.190 4.340 -0.000 0.000 0.201 134 Q C 2.023 177.928 176.000 -0.158 0.000 0.972 134 Q CA 2.197 57.846 55.803 -0.256 0.000 0.847 134 Q CB -0.303 28.189 28.738 -0.410 0.000 0.903 134 Q HN 0.678 nan 8.270 nan 0.000 0.433 135 K N -0.680 119.622 120.400 -0.164 0.000 2.009 135 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 135 K C 1.884 178.448 176.600 -0.061 0.000 1.049 135 K CA 1.455 57.683 56.287 -0.098 0.000 0.929 135 K CB -0.363 32.082 32.500 -0.093 0.000 0.714 135 K HN 0.243 nan 8.250 nan 0.000 0.440 136 A N 0.784 123.566 122.820 -0.062 0.000 1.877 136 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 136 A C 2.284 179.859 177.584 -0.016 0.000 1.186 136 A CA 1.753 53.770 52.037 -0.033 0.000 0.620 136 A CB -0.702 18.279 19.000 -0.032 0.000 0.822 136 A HN 0.204 nan 8.150 nan 0.000 0.443 137 V N 0.916 120.816 119.914 -0.022 0.000 2.343 137 V HA -0.306 3.813 4.120 -0.000 0.000 0.247 137 V C 2.141 178.245 176.094 0.016 0.000 1.051 137 V CA 2.230 64.532 62.300 0.002 0.000 1.036 137 V CB -1.129 30.695 31.823 0.001 0.000 0.654 137 V HN 0.639 nan 8.190 nan 0.000 0.451 138 N N -0.101 118.598 118.700 -0.002 0.000 2.223 138 N HA -0.107 4.633 4.740 -0.000 0.000 0.185 138 N C 1.651 177.177 175.510 0.028 0.000 1.016 138 N CA 0.958 54.015 53.050 0.012 0.000 0.863 138 N CB -0.127 38.355 38.487 -0.008 0.000 0.983 138 N HN 0.397 nan 8.380 nan 0.000 0.429 139 L N 0.753 121.987 121.223 0.019 0.000 2.554 139 L HA 0.099 4.438 4.340 -0.000 0.000 0.226 139 L C 0.697 177.593 176.870 0.042 0.000 1.137 139 L CA -0.158 54.697 54.840 0.025 0.000 0.863 139 L CB 0.250 42.315 42.059 0.011 0.000 0.985 139 L HN 0.018 nan 8.230 nan 0.000 0.451 140 V N -0.034 119.915 119.914 0.058 0.000 2.614 140 V HA 0.071 4.190 4.120 -0.000 0.000 0.291 140 V C 0.754 176.898 176.094 0.084 0.000 1.049 140 V CA -0.238 62.119 62.300 0.095 0.000 1.038 140 V CB 1.576 33.473 31.823 0.125 0.000 0.980 140 V HN 0.200 nan 8.190 nan 0.000 0.481 141 S N 5.364 121.082 115.700 0.029 0.000 2.552 141 S HA 0.018 4.487 4.470 -0.000 0.000 0.289 141 S C 0.906 175.413 174.600 -0.155 0.000 1.304 141 S CA 0.367 58.478 58.200 -0.148 0.000 1.063 141 S CB -0.030 62.944 63.200 -0.377 0.000 0.848 141 S HN 0.846 nan 8.310 nan 0.000 0.499 142 F N 3.098 123.027 119.950 -0.034 0.000 2.373 142 F HA 0.015 4.541 4.527 -0.000 0.000 0.300 142 F C 1.550 177.323 175.800 -0.045 0.000 1.080 142 F CA 1.092 59.080 58.000 -0.019 0.000 1.417 142 F CB -0.729 38.259 39.000 -0.020 0.000 1.070 142 F HN 0.677 nan 8.300 nan 0.000 0.546 143 E N -0.038 119.726 120.200 -0.727 0.000 2.204 143 E HA -0.184 4.165 4.350 -0.000 0.000 0.195 143 E C 0.277 176.716 176.600 -0.269 0.000 0.990 143 E CA 0.907 56.984 56.400 -0.539 0.000 0.821 143 E CB -0.397 28.859 29.700 -0.739 0.000 0.750 143 E HN 0.610 nan 8.360 nan 0.000 0.477 144 Y N 1.503 121.744 120.300 -0.098 0.000 2.851 144 Y HA 0.043 4.593 4.550 0.000 0.000 0.369 144 Y C 1.680 177.582 175.900 0.003 0.000 1.226 144 Y CA -0.475 57.602 58.100 -0.039 0.000 1.949 144 Y CB -0.025 38.412 38.460 -0.039 0.000 2.059 144 Y HN -0.053 nan 8.280 nan 0.000 0.420 145 K N 0.101 120.586 120.400 0.141 0.000 1.991 145 K HA -0.177 4.142 4.320 -0.000 0.000 0.212 145 K C 1.607 178.267 176.600 0.099 0.000 1.049 145 K CA 1.938 58.296 56.287 0.119 0.000 0.932 145 K CB -0.175 32.385 32.500 0.101 0.000 0.717 145 K HN 0.401 nan 8.250 nan 0.000 0.441 146 V N 1.523 121.489 119.914 0.086 0.000 2.358 146 V HA -0.199 3.920 4.120 -0.000 0.000 0.246 146 V C 2.193 178.317 176.094 0.051 0.000 1.047 146 V CA 1.793 64.129 62.300 0.060 0.000 1.035 146 V CB -0.443 31.409 31.823 0.047 0.000 0.658 146 V HN 0.346 nan 8.190 nan 0.000 0.452 147 K N 0.279 120.711 120.400 0.054 0.000 2.063 147 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 147 K C 2.289 178.908 176.600 0.032 0.000 1.048 147 K CA 1.789 58.087 56.287 0.018 0.000 0.928 147 K CB -0.226 32.252 32.500 -0.037 0.000 0.713 147 K HN 0.347 nan 8.250 nan 0.000 0.442 148 K N 0.772 121.214 120.400 0.070 0.000 2.057 148 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 148 K C 2.111 178.745 176.600 0.057 0.000 1.050 148 K CA 1.236 57.565 56.287 0.071 0.000 0.935 148 K CB 0.032 32.594 32.500 0.104 0.000 0.715 148 K HN 0.053 nan 8.250 nan 0.000 0.439 149 M N 0.606 120.240 119.600 0.057 0.000 2.108 149 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 149 M C 2.171 178.494 176.300 0.038 0.000 1.066 149 M CA 1.785 57.114 55.300 0.047 0.000 1.107 149 M CB -0.249 32.377 32.600 0.045 0.000 1.356 149 M HN 0.150 nan 8.290 nan 0.000 0.406 150 V N -1.726 118.207 119.914 0.033 0.000 2.358 150 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 150 V C 2.049 178.160 176.094 0.029 0.000 1.047 150 V CA 1.498 63.813 62.300 0.026 0.000 1.035 150 V CB -1.117 30.716 31.823 0.017 0.000 0.658 150 V HN 0.450 nan 8.190 nan 0.000 0.452 151 L N -0.163 121.078 121.223 0.030 0.000 2.046 151 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 151 L C 2.894 179.795 176.870 0.052 0.000 1.077 151 L CA 2.217 57.079 54.840 0.036 0.000 0.747 151 L CB -0.692 41.383 42.059 0.028 0.000 0.896 151 L HN 0.415 nan 8.230 nan 0.000 0.432 152 Q N 0.522 120.352 119.800 0.050 0.000 2.084 152 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 152 Q C 2.017 178.055 176.000 0.064 0.000 0.978 152 Q CA 1.986 57.824 55.803 0.058 0.000 0.844 152 Q CB -0.113 28.655 28.738 0.051 0.000 0.898 152 Q HN 0.448 nan 8.270 nan 0.000 0.426 153 E N -0.615 119.615 120.200 0.049 0.000 2.106 153 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 153 E C 1.953 178.578 176.600 0.042 0.000 0.984 153 E CA 0.825 57.251 56.400 0.042 0.000 0.806 153 E CB 0.028 29.746 29.700 0.030 0.000 0.750 153 E HN 0.301 nan 8.360 nan 0.000 0.458 154 R N 0.118 120.644 120.500 0.043 0.000 2.081 154 R HA -0.110 4.229 4.340 -0.000 0.000 0.235 154 R C 2.456 178.796 176.300 0.066 0.000 1.131 154 R CA 1.550 57.671 56.100 0.035 0.000 0.960 154 R CB -0.306 30.015 30.300 0.035 0.000 0.856 154 R HN 0.288 nan 8.270 nan 0.000 0.436 155 I N 1.016 121.674 120.570 0.147 0.000 2.179 155 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 155 I C 1.533 177.795 176.117 0.242 0.000 1.088 155 I CA 1.337 62.820 61.300 0.306 0.000 1.357 155 I CB -0.346 37.813 38.000 0.265 0.000 1.051 155 I HN 0.126 nan 8.210 nan 0.000 0.409 156 D N 0.797 121.278 120.400 0.135 0.000 2.149 156 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 156 D C 1.902 178.225 176.300 0.039 0.000 0.990 156 D CA 1.114 55.166 54.000 0.087 0.000 0.839 156 D CB -0.491 40.345 40.800 0.060 0.000 0.948 156 D HN 0.277 nan 8.370 nan 0.000 0.460 157 N N 0.085 118.792 118.700 0.012 0.000 2.142 157 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 157 N C 1.992 177.447 175.510 -0.092 0.000 1.023 157 N CA 0.400 53.433 53.050 -0.028 0.000 0.852 157 N CB -0.373 38.097 38.487 -0.028 0.000 0.998 157 N HN 0.086 nan 8.380 nan 0.000 0.424 158 V N 1.608 121.406 119.914 -0.193 0.000 2.343 158 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 158 V C 2.424 178.347 176.094 -0.285 0.000 1.051 158 V CA 1.091 63.098 62.300 -0.488 0.000 1.036 158 V CB -0.572 30.551 31.823 -1.167 0.000 0.654 158 V HN 0.239 nan 8.190 nan 0.000 0.451 159 L N 0.501 121.686 121.223 -0.062 0.000 2.013 159 L HA -0.267 4.072 4.340 -0.000 0.000 0.212 159 L C 2.677 179.535 176.870 -0.019 0.000 1.073 159 L CA 2.467 57.305 54.840 -0.003 0.000 0.753 159 L CB -0.617 41.447 42.059 0.009 0.000 0.890 159 L HN 0.502 nan 8.230 nan 0.000 0.432 160 K N -0.651 119.739 120.400 -0.016 0.000 2.288 160 K HA -0.157 4.162 4.320 -0.000 0.000 0.201 160 K C 1.879 178.482 176.600 0.003 0.000 1.048 160 K CA 0.894 57.178 56.287 -0.005 0.000 0.956 160 K CB -0.199 32.301 32.500 -0.001 0.000 0.746 160 K HN 0.315 nan 8.250 nan 0.000 0.461 161 Q N 0.751 120.552 119.800 0.003 0.000 2.167 161 Q HA 0.041 4.381 4.340 -0.000 0.000 0.202 161 Q C 0.267 176.313 176.000 0.076 0.000 0.970 161 Q CA 0.991 56.823 55.803 0.048 0.000 0.855 161 Q CB 0.138 28.943 28.738 0.111 0.000 0.911 161 Q HN 0.560 nan 8.270 nan 0.000 0.438 162 G N -0.732 108.120 108.800 0.086 0.000 2.402 162 G HA2 0.041 4.001 3.960 -0.000 0.000 0.666 162 G HA3 0.041 4.001 3.960 -0.000 0.000 0.666 162 G C -1.554 173.445 174.900 0.164 0.000 1.402 162 G CA -1.061 44.094 45.100 0.092 0.000 0.920 162 G HN 0.043 nan 8.290 nan 0.000 0.651 163 L N -0.084 121.207 121.223 0.112 0.000 2.301 163 L HA 0.911 5.251 4.340 -0.000 0.000 0.264 163 L C 0.505 177.437 176.870 0.102 0.000 1.016 163 L CA -1.494 53.432 54.840 0.144 0.000 0.821 163 L CB 2.178 44.310 42.059 0.122 0.000 1.346 163 L HN 0.991 nan 8.230 nan 0.000 0.429 164 V N -1.569 118.415 119.914 0.117 0.000 2.962 164 V HA 0.615 4.734 4.120 -0.000 0.000 0.313 164 V C -0.188 175.956 176.094 0.084 0.000 1.099 164 V CA -1.070 61.277 62.300 0.077 0.000 0.971 164 V CB 1.795 33.652 31.823 0.057 0.000 1.028 164 V HN 0.709 nan 8.190 nan 0.000 0.430 165 R N 0.000 120.535 120.500 0.059 0.000 2.786 165 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 165 R CA 0.000 56.132 56.100 0.053 0.000 0.921 165 R CB 0.000 30.322 30.300 0.037 0.000 0.687 165 R HN 0.000 nan 8.270 nan 0.000 0.535