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_A DATA FIRST_RESID 105 DATA SEQUENCE IKKEQKLIQA QNLVREFEKT HTVSAHRKAQ KAVNLVSFEY KVKKMVLQER DATA SEQUENCE IDNVLKQGLV R 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 105 I HA 0.000 nan 4.170 nan 0.000 0.288 105 I C 0.000 176.141 176.117 0.040 0.000 1.063 105 I CA 0.000 61.323 61.300 0.039 0.000 1.566 105 I CB 0.000 38.028 38.000 0.046 0.000 1.214 106 K N 0.666 121.089 120.400 0.038 0.000 2.074 106 K HA -0.227 4.093 4.320 0.000 0.000 0.209 106 K C 2.146 178.779 176.600 0.054 0.000 1.048 106 K CA 2.687 58.996 56.287 0.036 0.000 0.926 106 K CB -0.252 32.267 32.500 0.032 0.000 0.713 106 K HN 0.800 nan 8.250 nan 0.000 0.444 107 K N 0.167 120.618 120.400 0.085 0.000 2.097 107 K HA -0.160 4.161 4.320 0.000 0.000 0.206 107 K C 1.692 178.383 176.600 0.152 0.000 1.049 107 K CA 1.696 58.074 56.287 0.151 0.000 0.933 107 K CB -0.185 32.434 32.500 0.199 0.000 0.717 107 K HN 0.257 nan 8.250 nan 0.000 0.442 108 E N 1.166 121.430 120.200 0.107 0.000 2.106 108 E HA -0.170 4.180 4.350 0.000 0.000 0.192 108 E C 2.294 178.873 176.600 -0.035 0.000 0.984 108 E CA 1.257 57.665 56.400 0.013 0.000 0.806 108 E CB -0.014 29.704 29.700 0.031 0.000 0.750 108 E HN 0.442 nan 8.360 nan 0.000 0.458 109 Q N 0.750 120.548 119.800 -0.003 0.000 2.079 109 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 109 Q C 2.016 178.005 176.000 -0.018 0.000 0.974 109 Q CA 1.112 56.907 55.803 -0.012 0.000 0.840 109 Q CB -0.021 28.717 28.738 0.000 0.000 0.898 109 Q HN 0.141 nan 8.270 nan 0.000 0.430 110 K N 0.332 120.732 120.400 -0.001 0.000 2.097 110 K HA -0.159 4.161 4.320 0.000 0.000 0.206 110 K C 2.048 178.632 176.600 -0.027 0.000 1.049 110 K CA 0.863 57.151 56.287 0.002 0.000 0.933 110 K CB -0.159 32.361 32.500 0.033 0.000 0.717 110 K HN 0.074 nan 8.250 nan 0.000 0.442 111 L N 2.006 123.183 121.223 -0.077 0.000 2.017 111 L HA -0.148 4.192 4.340 0.000 0.000 0.208 111 L C 2.045 178.840 176.870 -0.126 0.000 1.073 111 L CA 1.470 56.209 54.840 -0.167 0.000 0.745 111 L CB -0.450 41.332 42.059 -0.461 0.000 0.894 111 L HN 0.243 nan 8.230 nan 0.000 0.432 112 I N -2.821 117.683 120.570 -0.110 0.000 2.286 112 I HA -0.275 3.895 4.170 0.000 0.000 0.248 112 I C 2.253 178.344 176.117 -0.045 0.000 1.115 112 I CA 1.455 62.710 61.300 -0.075 0.000 1.392 112 I CB -0.828 37.136 38.000 -0.060 0.000 1.065 112 I HN 0.372 nan 8.210 nan 0.000 0.418 113 Q N 1.604 121.383 119.800 -0.035 0.000 2.084 113 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 113 Q C 2.587 178.576 176.000 -0.019 0.000 0.978 113 Q CA 1.928 57.718 55.803 -0.021 0.000 0.844 113 Q CB -0.337 28.391 28.738 -0.017 0.000 0.898 113 Q HN 0.743 nan 8.270 nan 0.000 0.426 114 A N 1.055 123.861 122.820 -0.024 0.000 1.902 114 A HA -0.269 4.051 4.320 0.000 0.000 0.217 114 A C 1.989 179.570 177.584 -0.006 0.000 1.181 114 A CA 1.584 53.612 52.037 -0.016 0.000 0.623 114 A CB -0.526 18.465 19.000 -0.015 0.000 0.818 114 A HN 0.357 nan 8.150 nan 0.000 0.443 115 Q N -0.261 119.527 119.800 -0.020 0.000 2.061 115 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 115 Q C 1.969 177.973 176.000 0.006 0.000 0.984 115 Q CA 1.851 57.647 55.803 -0.011 0.000 0.846 115 Q CB -0.341 28.378 28.738 -0.033 0.000 0.902 115 Q HN 0.818 nan 8.270 nan 0.000 0.421 116 N N 0.175 118.876 118.700 0.001 0.000 2.120 116 N HA -0.134 4.606 4.740 0.000 0.000 0.188 116 N C 1.739 177.268 175.510 0.031 0.000 1.024 116 N CA 0.817 53.874 53.050 0.012 0.000 0.852 116 N CB -0.042 38.448 38.487 0.004 0.000 1.003 116 N HN 0.129 nan 8.380 nan 0.000 0.424 117 L N 0.378 121.617 121.223 0.027 0.000 2.156 117 L HA -0.076 4.264 4.340 0.000 0.000 0.208 117 L C 2.146 179.071 176.870 0.092 0.000 1.095 117 L CA 0.495 55.359 54.840 0.040 0.000 0.770 117 L CB -0.229 41.832 42.059 0.003 0.000 0.914 117 L HN 0.059 nan 8.230 nan 0.000 0.439 118 V N -0.070 119.898 119.914 0.091 0.000 2.343 118 V HA -0.292 3.828 4.120 0.000 0.000 0.247 118 V C 2.680 178.868 176.094 0.157 0.000 1.051 118 V CA 1.833 64.227 62.300 0.157 0.000 1.036 118 V CB -0.641 31.249 31.823 0.111 0.000 0.654 118 V HN 0.460 nan 8.190 nan 0.000 0.451 119 R N 0.150 120.706 120.500 0.093 0.000 2.083 119 R HA -0.218 4.122 4.340 0.000 0.000 0.237 119 R C 2.282 178.639 176.300 0.094 0.000 1.137 119 R CA 2.142 58.286 56.100 0.072 0.000 0.951 119 R CB -0.238 30.089 30.300 0.044 0.000 0.851 119 R HN 0.630 nan 8.270 nan 0.000 0.434 120 E N -0.419 119.847 120.200 0.109 0.000 2.077 120 E HA -0.216 4.134 4.350 0.000 0.000 0.193 120 E C 1.774 178.498 176.600 0.206 0.000 0.989 120 E CA 1.238 57.712 56.400 0.123 0.000 0.800 120 E CB -0.256 29.504 29.700 0.100 0.000 0.746 120 E HN 0.291 nan 8.360 nan 0.000 0.452 121 F N 2.358 122.343 119.950 0.059 0.000 2.134 121 F HA -0.152 4.375 4.527 0.000 0.000 0.299 121 F C 1.849 177.727 175.800 0.130 0.000 1.097 121 F CA 1.506 59.554 58.000 0.081 0.000 1.264 121 F CB -0.206 38.828 39.000 0.057 0.000 1.001 121 F HN -0.072 nan 8.300 nan 0.000 0.479 122 E N -0.008 120.194 120.200 0.004 0.000 2.160 122 E HA -0.267 4.083 4.350 0.000 0.000 0.195 122 E C 2.208 178.877 176.600 0.114 0.000 0.991 122 E CA 1.365 57.745 56.400 -0.034 0.000 0.810 122 E CB -0.213 29.485 29.700 -0.002 0.000 0.742 122 E HN 0.404 nan 8.360 nan 0.000 0.466 123 K N 0.261 120.713 120.400 0.087 0.000 2.062 123 K HA -0.101 4.219 4.320 0.000 0.000 0.205 123 K C 2.153 178.759 176.600 0.010 0.000 1.051 123 K CA 1.743 58.051 56.287 0.035 0.000 0.941 123 K CB 0.134 32.656 32.500 0.036 0.000 0.719 123 K HN 0.180 nan 8.250 nan 0.000 0.440 124 T N -3.875 110.746 114.554 0.111 0.000 3.000 124 T HA 0.055 4.405 4.350 0.000 0.000 0.248 124 T C 0.343 175.154 174.700 0.185 0.000 1.034 124 T CA 0.221 62.381 62.100 0.100 0.000 1.060 124 T CB -0.262 68.685 68.868 0.132 0.000 0.983 124 T HN 0.461 nan 8.240 nan 0.000 0.482 125 H N 2.233 121.309 119.070 0.010 0.000 2.899 125 H HA -0.153 4.403 4.556 0.000 0.000 0.282 125 H C -0.112 175.340 175.328 0.207 0.000 1.198 125 H CA 0.463 56.502 56.048 -0.014 0.000 1.140 125 H CB -2.255 27.454 29.762 -0.089 0.000 1.317 125 H HN 0.748 nan 8.280 nan 0.000 0.375 126 T N -3.132 111.655 114.554 0.387 0.000 2.899 126 T HA 0.389 4.739 4.350 0.000 0.000 0.284 126 T C 1.598 176.458 174.700 0.268 0.000 1.004 126 T CA -0.328 61.929 62.100 0.261 0.000 1.043 126 T CB 2.164 71.135 68.868 0.170 0.000 1.013 126 T HN 0.006 nan 8.240 nan 0.000 0.518 127 V N 1.612 121.625 119.914 0.165 0.000 2.332 127 V HA -0.179 3.941 4.120 0.000 0.000 0.248 127 V C 3.012 179.153 176.094 0.079 0.000 1.055 127 V CA 2.390 64.767 62.300 0.127 0.000 1.038 127 V CB -1.103 30.772 31.823 0.086 0.000 0.651 127 V HN 1.108 nan 8.190 nan 0.000 0.450 128 S N -0.014 115.721 115.700 0.058 0.000 2.359 128 S HA -0.212 4.258 4.470 0.000 0.000 0.224 128 S C 2.126 176.710 174.600 -0.027 0.000 1.035 128 S CA 1.797 60.005 58.200 0.014 0.000 1.018 128 S CB -0.372 62.844 63.200 0.027 0.000 0.876 128 S HN 0.620 nan 8.310 nan 0.000 0.448 129 A N 0.569 123.406 122.820 0.028 0.000 1.933 129 A HA -0.091 4.229 4.320 0.000 0.000 0.218 129 A C 1.935 179.311 177.584 -0.346 0.000 1.175 129 A CA 2.092 54.132 52.037 0.006 0.000 0.628 129 A CB -1.345 17.808 19.000 0.255 0.000 0.814 129 A HN 0.854 nan 8.150 nan 0.000 0.444 130 H N 0.015 118.662 119.070 -0.705 0.000 2.290 130 H HA -0.095 4.461 4.556 0.001 0.000 0.298 130 H C 2.166 177.136 175.328 -0.597 0.000 1.087 130 H CA 2.268 57.551 56.048 -1.274 0.000 1.291 130 H CB -0.209 29.113 29.762 -0.732 0.000 1.369 130 H HN 0.439 nan 8.280 nan 0.000 0.492 131 R N 0.233 120.401 120.500 -0.552 0.000 2.081 131 R HA -0.076 4.264 4.340 0.000 0.000 0.235 131 R C 2.511 178.612 176.300 -0.331 0.000 1.131 131 R CA 1.722 57.547 56.100 -0.459 0.000 0.960 131 R CB -0.072 30.102 30.300 -0.211 0.000 0.856 131 R HN 0.356 nan 8.270 nan 0.000 0.436 132 K N 0.285 120.542 120.400 -0.239 0.000 2.057 132 K HA -0.105 4.215 4.320 0.000 0.000 0.207 132 K C 2.184 178.683 176.600 -0.167 0.000 1.049 132 K CA 1.464 57.657 56.287 -0.156 0.000 0.931 132 K CB -0.163 32.281 32.500 -0.093 0.000 0.714 132 K HN 0.158 nan 8.250 nan 0.000 0.440 133 A N 1.101 123.783 122.820 -0.230 0.000 1.873 133 A HA -0.236 4.085 4.320 0.000 0.000 0.215 133 A C 2.179 179.658 177.584 -0.175 0.000 1.186 133 A CA 1.622 53.558 52.037 -0.168 0.000 0.616 133 A CB -0.498 18.406 19.000 -0.161 0.000 0.823 133 A HN 0.233 nan 8.150 nan 0.000 0.442 134 Q N 0.172 119.789 119.800 -0.304 0.000 2.079 134 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 134 Q C 2.021 177.932 176.000 -0.149 0.000 0.974 134 Q CA 2.308 57.972 55.803 -0.233 0.000 0.840 134 Q CB -0.316 28.198 28.738 -0.373 0.000 0.898 134 Q HN 0.666 nan 8.270 nan 0.000 0.430 135 K N -0.699 119.603 120.400 -0.164 0.000 2.032 135 K HA -0.153 4.167 4.320 0.000 0.000 0.209 135 K C 1.894 178.456 176.600 -0.062 0.000 1.048 135 K CA 1.409 57.636 56.287 -0.100 0.000 0.927 135 K CB -0.384 32.057 32.500 -0.097 0.000 0.712 135 K HN 0.247 nan 8.250 nan 0.000 0.441 136 A N 0.640 123.421 122.820 -0.065 0.000 1.902 136 A HA -0.115 4.205 4.320 0.000 0.000 0.217 136 A C 2.265 179.839 177.584 -0.017 0.000 1.181 136 A CA 1.728 53.744 52.037 -0.036 0.000 0.623 136 A CB -0.716 18.263 19.000 -0.036 0.000 0.818 136 A HN 0.190 nan 8.150 nan 0.000 0.443 137 V N 1.067 120.968 119.914 -0.021 0.000 2.332 137 V HA -0.271 3.849 4.120 0.000 0.000 0.248 137 V C 2.219 178.324 176.094 0.019 0.000 1.055 137 V CA 2.175 64.477 62.300 0.004 0.000 1.038 137 V CB -1.008 30.820 31.823 0.007 0.000 0.651 137 V HN 0.556 nan 8.190 nan 0.000 0.450 138 N N 0.134 118.835 118.700 0.002 0.000 2.289 138 N HA -0.089 4.651 4.740 0.000 0.000 0.184 138 N C 1.566 177.091 175.510 0.025 0.000 1.016 138 N CA 1.162 54.219 53.050 0.013 0.000 0.872 138 N CB -0.347 38.135 38.487 -0.007 0.000 0.973 138 N HN 0.426 nan 8.380 nan 0.000 0.433 139 L N 0.280 121.515 121.223 0.020 0.000 2.492 139 L HA 0.084 4.424 4.340 0.000 0.000 0.223 139 L C 0.193 177.099 176.870 0.060 0.000 1.132 139 L CA -0.046 54.812 54.840 0.031 0.000 0.850 139 L CB 0.069 42.138 42.059 0.016 0.000 0.966 139 L HN -0.144 nan 8.230 nan 0.000 0.454 140 V N 0.277 120.235 119.914 0.074 0.000 2.655 140 V HA -0.038 4.082 4.120 0.000 0.000 0.300 140 V C 0.911 177.104 176.094 0.166 0.000 1.044 140 V CA 0.006 62.383 62.300 0.128 0.000 1.095 140 V CB 1.304 33.196 31.823 0.116 0.000 0.952 140 V HN 0.249 nan 8.190 nan 0.000 0.485 141 S N 3.365 119.197 115.700 0.220 0.000 2.572 141 S HA 0.077 4.547 4.470 0.000 0.000 0.279 141 S C 0.818 175.498 174.600 0.133 0.000 1.341 141 S CA -0.342 57.946 58.200 0.145 0.000 1.043 141 S CB 0.092 63.323 63.200 0.052 0.000 0.887 141 S HN 0.610 nan 8.310 nan 0.000 0.516 142 F N 3.543 123.477 119.950 -0.027 0.000 2.307 142 F HA -0.079 4.448 4.527 0.000 0.000 0.301 142 F C 2.190 177.933 175.800 -0.095 0.000 1.076 142 F CA 2.076 60.055 58.000 -0.036 0.000 1.383 142 F CB -0.394 38.586 39.000 -0.034 0.000 1.055 142 F HN 0.916 nan 8.300 nan 0.000 0.526 143 E N -0.918 119.119 120.200 -0.271 0.000 2.265 143 E HA -0.268 4.082 4.350 0.000 0.000 0.196 143 E C 0.427 176.705 176.600 -0.537 0.000 0.996 143 E CA 1.263 57.372 56.400 -0.485 0.000 0.832 143 E CB -0.864 28.507 29.700 -0.548 0.000 0.756 143 E HN 0.523 nan 8.360 nan 0.000 0.491 144 Y N 0.893 121.114 120.300 -0.132 0.000 2.811 144 Y HA 0.275 4.825 4.550 0.000 0.000 0.330 144 Y C 1.479 177.299 175.900 -0.133 0.000 1.081 144 Y CA -0.632 57.404 58.100 -0.107 0.000 1.408 144 Y CB 0.279 38.710 38.460 -0.049 0.000 1.235 144 Y HN -0.063 nan 8.280 nan 0.000 0.529 145 K N 0.562 120.855 120.400 -0.178 0.000 2.044 145 K HA -0.149 4.171 4.320 0.000 0.000 0.210 145 K C 1.624 178.189 176.600 -0.059 0.000 1.049 145 K CA 1.837 58.008 56.287 -0.192 0.000 0.927 145 K CB -0.624 31.577 32.500 -0.498 0.000 0.713 145 K HN 0.266 nan 8.250 nan 0.000 0.443 146 V N 1.045 120.927 119.914 -0.054 0.000 2.358 146 V HA -0.222 3.898 4.120 0.000 0.000 0.246 146 V C 2.170 178.270 176.094 0.010 0.000 1.047 146 V CA 2.077 64.367 62.300 -0.016 0.000 1.035 146 V CB -0.420 31.392 31.823 -0.018 0.000 0.658 146 V HN 0.359 nan 8.190 nan 0.000 0.452 147 K N -0.028 120.387 120.400 0.026 0.000 2.097 147 K HA -0.187 4.133 4.320 0.000 0.000 0.206 147 K C 2.232 178.849 176.600 0.028 0.000 1.049 147 K CA 1.365 57.664 56.287 0.021 0.000 0.933 147 K CB -0.213 32.292 32.500 0.008 0.000 0.717 147 K HN 0.416 nan 8.250 nan 0.000 0.442 148 K N 0.504 120.932 120.400 0.047 0.000 2.057 148 K HA -0.094 4.226 4.320 0.000 0.000 0.207 148 K C 2.148 178.776 176.600 0.045 0.000 1.049 148 K CA 1.529 57.847 56.287 0.053 0.000 0.931 148 K CB -0.106 32.440 32.500 0.076 0.000 0.714 148 K HN 0.128 nan 8.250 nan 0.000 0.440 149 M N 0.354 119.977 119.600 0.038 0.000 2.117 149 M HA -0.181 4.300 4.480 0.000 0.000 0.262 149 M C 2.221 178.540 176.300 0.032 0.000 1.065 149 M CA 1.359 56.681 55.300 0.036 0.000 1.114 149 M CB -0.258 32.358 32.600 0.028 0.000 1.361 149 M HN -0.062 nan 8.290 nan 0.000 0.408 150 V N 0.641 120.571 119.914 0.025 0.000 2.307 150 V HA -0.248 3.872 4.120 0.000 0.000 0.245 150 V C 2.272 178.384 176.094 0.030 0.000 1.045 150 V CA 1.669 63.983 62.300 0.023 0.000 1.024 150 V CB -0.639 31.192 31.823 0.015 0.000 0.651 150 V HN 0.452 nan 8.190 nan 0.000 0.449 151 L N -0.410 120.833 121.223 0.033 0.000 2.046 151 L HA -0.237 4.103 4.340 0.000 0.000 0.208 151 L C 2.645 179.551 176.870 0.060 0.000 1.077 151 L CA 1.705 56.571 54.840 0.043 0.000 0.747 151 L CB -0.582 41.498 42.059 0.035 0.000 0.896 151 L HN 0.356 nan 8.230 nan 0.000 0.432 152 Q N 0.532 120.364 119.800 0.055 0.000 2.084 152 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 152 Q C 2.029 178.068 176.000 0.066 0.000 0.978 152 Q CA 1.917 57.758 55.803 0.063 0.000 0.844 152 Q CB -0.099 28.672 28.738 0.055 0.000 0.898 152 Q HN 0.457 nan 8.270 nan 0.000 0.426 153 E N -0.473 119.757 120.200 0.049 0.000 2.077 153 E HA -0.223 4.127 4.350 0.000 0.000 0.193 153 E C 1.953 178.578 176.600 0.040 0.000 0.989 153 E CA 1.028 57.452 56.400 0.040 0.000 0.800 153 E CB 0.006 29.722 29.700 0.027 0.000 0.746 153 E HN 0.308 nan 8.360 nan 0.000 0.452 154 R N 0.116 120.644 120.500 0.046 0.000 2.081 154 R HA -0.109 4.232 4.340 0.000 0.000 0.235 154 R C 2.499 178.842 176.300 0.071 0.000 1.131 154 R CA 1.578 57.702 56.100 0.041 0.000 0.960 154 R CB -0.328 29.999 30.300 0.045 0.000 0.856 154 R HN 0.298 nan 8.270 nan 0.000 0.436 155 I N 1.048 121.710 120.570 0.154 0.000 2.179 155 I HA -0.291 3.879 4.170 0.000 0.000 0.242 155 I C 1.547 177.796 176.117 0.220 0.000 1.088 155 I CA 1.338 62.822 61.300 0.307 0.000 1.357 155 I CB -0.354 37.811 38.000 0.274 0.000 1.051 155 I HN 0.127 nan 8.210 nan 0.000 0.409 156 D N 0.806 121.278 120.400 0.120 0.000 2.149 156 D HA -0.163 4.477 4.640 0.000 0.000 0.198 156 D C 1.888 178.196 176.300 0.014 0.000 0.990 156 D CA 1.122 55.163 54.000 0.067 0.000 0.839 156 D CB -0.486 40.343 40.800 0.048 0.000 0.948 156 D HN 0.295 nan 8.370 nan 0.000 0.460 157 N N 0.053 118.748 118.700 -0.008 0.000 2.188 157 N HA -0.082 4.658 4.740 0.000 0.000 0.184 157 N C 1.987 177.417 175.510 -0.134 0.000 1.018 157 N CA 0.337 53.356 53.050 -0.052 0.000 0.858 157 N CB -0.282 38.180 38.487 -0.042 0.000 0.989 157 N HN 0.091 nan 8.380 nan 0.000 0.426 158 V N 1.583 121.359 119.914 -0.229 0.000 2.307 158 V HA -0.139 3.981 4.120 0.000 0.000 0.245 158 V C 2.428 178.303 176.094 -0.366 0.000 1.045 158 V CA 1.050 63.027 62.300 -0.539 0.000 1.024 158 V CB -0.557 30.590 31.823 -1.127 0.000 0.651 158 V HN 0.221 nan 8.190 nan 0.000 0.449 159 L N 0.616 121.767 121.223 -0.121 0.000 2.013 159 L HA -0.266 4.074 4.340 0.000 0.000 0.212 159 L C 2.687 179.511 176.870 -0.076 0.000 1.073 159 L CA 2.440 57.246 54.840 -0.056 0.000 0.753 159 L CB -0.665 41.381 42.059 -0.023 0.000 0.890 159 L HN 0.497 nan 8.230 nan 0.000 0.432 160 K N -0.408 119.953 120.400 -0.065 0.000 2.365 160 K HA -0.181 4.140 4.320 0.000 0.000 0.199 160 K C 1.771 178.344 176.600 -0.046 0.000 1.045 160 K CA 1.089 57.349 56.287 -0.045 0.000 0.962 160 K CB -0.172 32.309 32.500 -0.030 0.000 0.759 160 K HN 0.401 nan 8.250 nan 0.000 0.469 161 Q N 0.691 120.447 119.800 -0.074 0.000 2.311 161 Q HA 0.088 4.429 4.340 0.000 0.000 0.203 161 Q C 0.158 176.151 176.000 -0.010 0.000 0.954 161 Q CA 0.544 56.323 55.803 -0.040 0.000 0.885 161 Q CB 0.343 29.055 28.738 -0.043 0.000 0.963 161 Q HN 0.564 nan 8.270 nan 0.000 0.471 162 G N 0.067 108.848 108.800 -0.032 0.000 2.674 162 G HA2 -0.098 3.862 3.960 0.000 0.000 0.686 162 G HA3 -0.098 3.862 3.960 0.000 0.000 0.686 162 G C -1.284 173.633 174.900 0.028 0.000 1.195 162 G CA -1.017 44.085 45.100 0.003 0.000 0.776 162 G HN 0.056 nan 8.290 nan 0.000 0.654 163 L N 0.419 121.667 121.223 0.042 0.000 2.319 163 L HA 0.858 5.199 4.340 0.000 0.000 0.267 163 L C 0.908 177.831 176.870 0.088 0.000 1.011 163 L CA -1.417 53.476 54.840 0.089 0.000 0.818 163 L CB 1.941 44.051 42.059 0.087 0.000 1.316 163 L HN 0.937 nan 8.230 nan 0.000 0.432 164 V N -1.816 118.165 119.914 0.113 0.000 2.881 164 V HA 0.841 4.961 4.120 0.000 0.000 0.316 164 V C 0.276 176.419 176.094 0.081 0.000 1.070 164 V CA -0.802 61.546 62.300 0.081 0.000 0.976 164 V CB 1.307 33.171 31.823 0.069 0.000 1.038 164 V HN 0.934 nan 8.190 nan 0.000 0.446 165 R N 0.000 120.535 120.500 0.058 0.000 2.786 165 R HA 0.000 4.340 4.340 0.000 0.000 0.208 165 R CA 0.000 56.131 56.100 0.051 0.000 0.921 165 R CB 0.000 30.322 30.300 0.036 0.000 0.687 165 R HN 0.000 nan 8.270 nan 0.000 0.535