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 2fkl_1_B DATA FIRST_RESID 126 DATA SEQUENCE ALLVPDKcKF LHQERMDVcE THLHWHTVAK ETcSEKSTNL HDYGMLLPcG DATA SEQUENCE IDKFRGVEFV ccPL 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 126 A HA 0.000 nan 4.320 nan 0.000 0.244 126 A C 0.000 177.584 177.584 -0.001 0.000 1.274 126 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 126 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 127 L N 2.869 124.087 121.223 -0.008 0.000 2.295 127 L HA 0.597 4.941 4.340 0.008 0.000 0.288 127 L C -0.694 176.167 176.870 -0.015 0.000 1.079 127 L CA -0.121 54.726 54.840 0.012 0.000 0.830 127 L CB -0.122 41.959 42.059 0.037 0.000 1.200 127 L HN 0.388 nan 8.230 nan 0.000 0.438 128 L N 5.580 126.801 121.223 -0.003 0.000 2.350 128 L HA 0.444 4.789 4.340 0.008 0.000 0.275 128 L C -0.214 176.608 176.870 -0.081 0.000 1.099 128 L CA -0.800 54.016 54.840 -0.040 0.000 0.808 128 L CB 1.399 43.444 42.059 -0.023 0.000 1.149 128 L HN 0.248 nan 8.230 nan 0.000 0.442 129 V N 3.098 122.960 119.914 -0.087 0.000 2.235 129 V HA 0.236 4.361 4.120 0.008 0.000 0.266 129 V C -2.086 173.948 176.094 -0.099 0.000 1.055 129 V CA -1.483 60.762 62.300 -0.091 0.000 0.844 129 V CB 0.427 32.221 31.823 -0.048 0.000 1.097 129 V HN 0.649 nan 8.190 nan 0.000 0.453 130 P HA 0.057 nan 4.420 nan 0.000 0.264 130 P C 0.839 178.109 177.300 -0.050 0.000 1.183 130 P CA 0.122 63.170 63.100 -0.087 0.000 0.763 130 P CB 0.574 32.216 31.700 -0.096 0.000 0.807 131 D N 4.073 124.457 120.400 -0.026 0.000 5.151 131 D HA -0.366 4.279 4.640 0.008 0.000 0.243 131 D C 1.066 177.361 176.300 -0.009 0.000 1.563 131 D CA 2.695 56.687 54.000 -0.014 0.000 0.858 131 D CB -0.849 39.949 40.800 -0.003 0.000 0.880 131 D HN 0.636 nan 8.370 nan 0.000 0.721 132 K N -0.175 120.223 120.400 -0.002 0.000 2.228 132 K HA 0.109 4.434 4.320 0.008 0.000 0.202 132 K C 0.751 177.355 176.600 0.006 0.000 1.051 132 K CA 0.849 57.140 56.287 0.007 0.000 0.960 132 K CB -0.215 32.297 32.500 0.020 0.000 0.743 132 K HN 0.331 nan 8.250 nan 0.000 0.458 133 c N 1.338 119.934 118.600 -0.006 0.000 2.362 133 c HA 0.479 5.054 4.570 0.008 0.000 0.363 133 c C -0.020 174.078 174.090 0.013 0.000 1.220 133 c CA -1.032 55.298 56.329 0.001 0.000 2.379 133 c CB 0.696 43.186 42.510 -0.033 0.000 2.351 133 c HN 0.256 nan 8.230 nan 0.000 0.582 134 K N 0.330 120.744 120.400 0.024 0.000 2.221 134 K HA 0.572 4.896 4.320 0.008 0.000 0.258 134 K C -1.045 175.571 176.600 0.027 0.000 0.944 134 K CA -0.250 56.053 56.287 0.027 0.000 0.823 134 K CB 0.803 33.306 32.500 0.006 0.000 1.113 134 K HN 0.551 nan 8.250 nan 0.000 0.431 135 F N 5.035 124.921 119.950 -0.107 0.000 2.410 135 F HA 0.522 5.053 4.527 0.006 0.000 0.349 135 F C -1.043 174.620 175.800 -0.229 0.000 1.117 135 F CA -0.405 57.502 58.000 -0.156 0.000 1.104 135 F CB 0.442 39.379 39.000 -0.104 0.000 1.122 135 F HN 0.293 nan 8.300 nan 0.000 0.483 136 L N 4.862 125.318 121.223 -1.278 0.000 2.277 136 L HA 0.645 4.990 4.340 0.008 0.000 0.254 136 L C -1.393 174.666 176.870 -1.352 0.000 1.044 136 L CA -1.203 52.893 54.840 -1.241 0.000 0.842 136 L CB 2.713 43.974 42.059 -1.331 0.000 1.422 136 L HN 0.823 nan 8.230 nan 0.000 0.422 137 H N -1.393 117.192 119.070 -0.809 0.000 3.024 137 H HA 0.630 5.192 4.556 0.010 0.000 0.324 137 H C -1.880 173.382 175.328 -0.110 0.000 1.347 137 H CA -0.933 54.870 56.048 -0.407 0.000 1.182 137 H CB 1.388 30.954 29.762 -0.326 0.000 1.889 137 H HN 0.324 nan 8.280 nan 0.000 0.528 138 Q N 1.021 120.816 119.800 -0.008 0.000 2.377 138 Q HA 0.401 4.746 4.340 0.008 0.000 0.279 138 Q C -1.375 174.597 176.000 -0.046 0.000 1.049 138 Q CA -0.760 55.057 55.803 0.024 0.000 0.825 138 Q CB 3.611 32.465 28.738 0.193 0.000 1.401 138 Q HN 0.845 nan 8.270 nan 0.000 0.404 139 E N 1.573 121.847 120.200 0.124 0.000 2.352 139 E HA 0.377 4.732 4.350 0.008 0.000 0.280 139 E C -1.167 175.589 176.600 0.259 0.000 0.930 139 E CA -0.596 55.890 56.400 0.143 0.000 0.765 139 E CB 1.639 31.402 29.700 0.105 0.000 1.219 139 E HN 0.316 nan 8.360 nan 0.000 0.434 140 R N 3.825 124.510 120.500 0.309 0.000 2.393 140 R HA 0.338 4.683 4.340 0.008 0.000 0.310 140 R C 1.106 177.495 176.300 0.148 0.000 0.968 140 R CA -0.617 55.617 56.100 0.224 0.000 0.867 140 R CB 1.012 31.450 30.300 0.230 0.000 1.124 140 R HN 0.674 nan 8.270 nan 0.000 0.450 141 M N 0.776 120.438 119.600 0.104 0.000 2.175 141 M HA -0.088 4.396 4.480 0.008 0.000 0.264 141 M C 0.106 176.446 176.300 0.066 0.000 1.063 141 M CA 1.783 57.129 55.300 0.077 0.000 1.119 141 M CB -0.073 32.562 32.600 0.059 0.000 1.377 141 M HN 0.435 nan 8.290 nan 0.000 0.415 142 D N -0.914 119.523 120.400 0.060 0.000 2.525 142 D HA 0.220 4.865 4.640 0.008 0.000 0.231 142 D C -0.426 175.897 176.300 0.038 0.000 1.216 142 D CA 0.255 54.281 54.000 0.043 0.000 0.813 142 D CB 1.961 42.778 40.800 0.029 0.000 1.108 142 D HN 0.074 nan 8.370 nan 0.000 0.524 143 V N 1.499 121.443 119.914 0.050 0.000 2.638 143 V HA 0.334 4.459 4.120 0.008 0.000 0.306 143 V C -0.023 176.108 176.094 0.061 0.000 1.052 143 V CA -0.814 61.501 62.300 0.026 0.000 0.885 143 V CB 2.351 34.163 31.823 -0.019 0.000 0.999 143 V HN 0.096 nan 8.190 nan 0.000 0.424 144 c N 3.861 122.487 118.600 0.043 0.000 2.365 144 c HA 0.694 5.269 4.570 0.008 0.000 0.351 144 c C 0.316 174.410 174.090 0.007 0.000 1.240 144 c CA -0.644 55.743 56.329 0.096 0.000 2.062 144 c CB 0.315 42.861 42.510 0.059 0.000 2.387 144 c HN 0.910 nan 8.230 nan 0.000 0.537 145 E N -0.038 120.191 120.200 0.048 0.000 2.339 145 E HA 0.396 4.751 4.350 0.008 0.000 0.262 145 E C -0.542 176.050 176.600 -0.013 0.000 0.934 145 E CA -0.511 55.754 56.400 -0.224 0.000 0.802 145 E CB 1.589 30.751 29.700 -0.896 0.000 1.275 145 E HN 0.631 nan 8.360 nan 0.000 0.427 146 T N -0.443 114.080 114.554 -0.051 0.000 2.828 146 T HA -0.049 4.306 4.350 0.008 0.000 0.290 146 T C 1.259 176.131 174.700 0.286 0.000 1.019 146 T CA -0.111 62.073 62.100 0.139 0.000 1.031 146 T CB 0.457 69.382 68.868 0.094 0.000 1.001 146 T HN 0.565 nan 8.240 nan 0.000 0.531 147 H N 2.794 122.056 119.070 0.321 0.000 2.353 147 H HA -0.109 4.451 4.556 0.007 0.000 0.298 147 H C 2.021 177.496 175.328 0.246 0.000 1.103 147 H CA 2.357 58.615 56.048 0.349 0.000 1.293 147 H CB -0.241 29.687 29.762 0.276 0.000 1.372 147 H HN 0.519 nan 8.280 nan 0.000 0.501 148 L N 1.202 122.592 121.223 0.277 0.000 1.978 148 L HA -0.239 4.106 4.340 0.008 0.000 0.218 148 L C 2.796 179.676 176.870 0.016 0.000 1.075 148 L CA 2.599 57.532 54.840 0.155 0.000 0.767 148 L CB -1.460 40.680 42.059 0.135 0.000 0.890 148 L HN 0.401 nan 8.230 nan 0.000 0.434 149 H N -1.352 117.651 119.070 -0.112 0.000 2.290 149 H HA -0.257 4.303 4.556 0.008 0.000 0.298 149 H C 2.094 177.286 175.328 -0.226 0.000 1.087 149 H CA 2.694 58.593 56.048 -0.248 0.000 1.291 149 H CB -0.699 28.794 29.762 -0.448 0.000 1.369 149 H HN 0.603 nan 8.280 nan 0.000 0.492 150 W N 0.239 121.544 121.300 0.008 0.000 2.363 150 W HA -0.158 4.509 4.660 0.011 0.000 0.296 150 W C 2.983 179.266 176.519 -0.394 0.000 1.212 150 W CA 0.813 58.091 57.345 -0.112 0.000 1.260 150 W CB -0.334 29.123 29.460 -0.005 0.000 1.131 150 W HN 0.392 nan 8.180 nan 0.000 0.530 151 H N -0.405 118.464 119.070 -0.334 0.000 2.428 151 H HA -0.088 4.472 4.556 0.007 0.000 0.296 151 H C 1.781 176.825 175.328 -0.474 0.000 1.062 151 H CA 1.827 57.491 56.048 -0.641 0.000 1.350 151 H CB -0.044 29.288 29.762 -0.716 0.000 1.403 151 H HN -0.047 nan 8.280 nan 0.000 0.533 152 T N 0.617 114.934 114.554 -0.396 0.000 2.777 152 T HA -0.085 4.270 4.350 0.008 0.000 0.266 152 T C 2.292 176.727 174.700 -0.442 0.000 1.040 152 T CA 1.240 63.109 62.100 -0.385 0.000 1.141 152 T CB -0.307 68.391 68.868 -0.283 0.000 0.868 152 T HN 0.130 nan 8.240 nan 0.000 0.444 153 V N 1.609 121.258 119.914 -0.442 0.000 2.407 153 V HA -0.149 3.976 4.120 0.008 0.000 0.248 153 V C 2.820 178.608 176.094 -0.511 0.000 1.055 153 V CA 1.662 63.741 62.300 -0.369 0.000 1.049 153 V CB -1.119 30.591 31.823 -0.188 0.000 0.662 153 V HN 0.519 nan 8.190 nan 0.000 0.455 154 A N -0.140 122.207 122.820 -0.789 0.000 1.872 154 A HA -0.219 4.106 4.320 0.008 0.000 0.214 154 A C 2.331 179.442 177.584 -0.788 0.000 1.187 154 A CA 1.999 53.253 52.037 -1.305 0.000 0.614 154 A CB -0.448 17.719 19.000 -1.388 0.000 0.826 154 A HN 0.512 nan 8.150 nan 0.000 0.442 155 K N -0.051 119.930 120.400 -0.699 0.000 2.009 155 K HA -0.200 4.125 4.320 0.008 0.000 0.210 155 K C 1.886 178.311 176.600 -0.293 0.000 1.049 155 K CA 1.846 57.847 56.287 -0.477 0.000 0.929 155 K CB -0.223 31.961 32.500 -0.527 0.000 0.714 155 K HN 0.596 nan 8.250 nan 0.000 0.440 156 E N -0.546 119.485 120.200 -0.282 0.000 2.150 156 E HA -0.114 4.241 4.350 0.008 0.000 0.193 156 E C 1.817 178.342 176.600 -0.125 0.000 0.985 156 E CA 1.453 57.747 56.400 -0.176 0.000 0.814 156 E CB 0.080 29.680 29.700 -0.166 0.000 0.752 156 E HN 0.385 nan 8.360 nan 0.000 0.466 157 T N 0.099 114.568 114.554 -0.142 0.000 2.904 157 T HA -0.095 4.260 4.350 0.008 0.000 0.267 157 T C 1.988 176.703 174.700 0.024 0.000 1.059 157 T CA 0.624 62.707 62.100 -0.029 0.000 1.137 157 T CB -0.135 68.771 68.868 0.063 0.000 0.879 157 T HN 0.275 nan 8.240 nan 0.000 0.467 158 c N 1.122 119.718 118.600 -0.006 0.000 2.486 158 c HA 0.061 4.636 4.570 0.008 0.000 0.279 158 c C 3.144 177.234 174.090 0.000 0.000 1.302 158 c CA 0.323 56.672 56.329 0.034 0.000 1.720 158 c CB -0.982 41.549 42.510 0.036 0.000 2.030 158 c HN 0.488 nan 8.230 nan 0.000 0.490 159 S N 0.498 116.175 115.700 -0.037 0.000 2.399 159 S HA -0.211 4.264 4.470 0.008 0.000 0.231 159 S C 1.788 176.375 174.600 -0.022 0.000 1.022 159 S CA 1.360 59.540 58.200 -0.033 0.000 0.983 159 S CB -0.427 62.740 63.200 -0.055 0.000 0.803 159 S HN 0.730 nan 8.310 nan 0.000 0.480 160 E N 1.506 121.691 120.200 -0.024 0.000 2.033 160 E HA -0.209 4.146 4.350 0.008 0.000 0.199 160 E C 1.001 177.599 176.600 -0.003 0.000 1.011 160 E CA 1.180 57.571 56.400 -0.015 0.000 0.815 160 E CB -0.061 29.632 29.700 -0.012 0.000 0.755 160 E HN 0.426 nan 8.360 nan 0.000 0.451 161 K N 0.256 120.660 120.400 0.007 0.000 2.504 161 K HA 0.115 4.440 4.320 0.008 0.000 0.199 161 K C -0.116 176.491 176.600 0.012 0.000 1.028 161 K CA 0.349 56.642 56.287 0.011 0.000 1.164 161 K CB 0.453 32.963 32.500 0.018 0.000 0.877 161 K HN -0.017 nan 8.250 nan 0.000 0.508 162 S N 0.959 116.664 115.700 0.008 0.000 3.797 162 S HA -0.139 4.336 4.470 0.008 0.000 0.374 162 S C 0.115 174.725 174.600 0.018 0.000 0.970 162 S CA 1.016 59.222 58.200 0.009 0.000 1.177 162 S CB -1.705 61.500 63.200 0.008 0.000 0.891 162 S HN 0.744 nan 8.310 nan 0.000 0.491 163 T N -1.567 113.001 114.554 0.023 0.000 2.693 163 T HA 0.747 5.102 4.350 0.008 0.000 0.278 163 T C -0.711 174.013 174.700 0.040 0.000 0.994 163 T CA -0.962 61.160 62.100 0.038 0.000 1.033 163 T CB 1.290 70.189 68.868 0.052 0.000 1.342 163 T HN 0.178 nan 8.240 nan 0.000 0.538 164 N N -0.258 118.479 118.700 0.062 0.000 2.272 164 N HA 0.581 5.325 4.740 0.008 0.000 0.305 164 N C -1.496 174.077 175.510 0.104 0.000 1.103 164 N CA -0.790 52.299 53.050 0.065 0.000 0.791 164 N CB 1.564 40.090 38.487 0.065 0.000 1.356 164 N HN 0.644 nan 8.380 nan 0.000 0.486 165 L N 2.676 123.951 121.223 0.086 0.000 2.363 165 L HA 0.160 4.505 4.340 0.008 0.000 0.286 165 L C 1.249 178.238 176.870 0.199 0.000 1.106 165 L CA 0.436 55.357 54.840 0.135 0.000 0.859 165 L CB -0.409 41.669 42.059 0.032 0.000 1.223 165 L HN 0.719 nan 8.230 nan 0.000 0.446 166 H N 2.869 122.023 119.070 0.140 0.000 2.403 166 H HA 0.091 4.651 4.556 0.007 0.000 0.298 166 H C -0.419 174.997 175.328 0.147 0.000 1.059 166 H CA 1.120 57.242 56.048 0.124 0.000 1.363 166 H CB 0.652 30.476 29.762 0.103 0.000 1.410 166 H HN 0.758 nan 8.280 nan 0.000 0.528 167 D N -1.463 119.190 120.400 0.422 0.000 2.706 167 D HA 0.216 4.861 4.640 0.008 0.000 0.227 167 D C -1.711 174.829 176.300 0.400 0.000 1.233 167 D CA -0.541 53.667 54.000 0.345 0.000 0.768 167 D CB 0.891 41.906 40.800 0.357 0.000 1.490 167 D HN 0.191 nan 8.370 nan 0.000 0.458 168 Y N 0.029 120.428 120.300 0.166 0.000 2.597 168 Y HA 0.860 5.415 4.550 0.009 0.000 0.340 168 Y C -0.751 175.198 175.900 0.081 0.000 1.097 168 Y CA -0.978 57.213 58.100 0.153 0.000 1.037 168 Y CB 1.741 40.271 38.460 0.117 0.000 1.305 168 Y HN 0.517 nan 8.280 nan 0.000 0.463 169 G N 2.446 111.357 108.800 0.184 0.000 2.733 169 G HA2 0.569 4.534 3.960 0.008 0.000 0.297 169 G HA3 0.569 4.534 3.960 0.008 0.000 0.297 169 G C -1.873 173.006 174.900 -0.037 0.000 1.422 169 G CA -1.353 43.747 45.100 -0.000 0.000 0.942 169 G HN 0.679 nan 8.290 nan 0.000 0.510 170 M N 1.264 120.739 119.600 -0.209 0.000 2.423 170 M HA 0.621 5.106 4.480 0.008 0.000 0.335 170 M C -0.398 175.730 176.300 -0.288 0.000 1.177 170 M CA -0.503 54.564 55.300 -0.387 0.000 1.038 170 M CB 2.115 34.213 32.600 -0.836 0.000 1.641 170 M HN 0.195 nan 8.290 nan 0.000 0.455 171 L N 1.827 122.977 121.223 -0.122 0.000 2.303 171 L HA 0.554 4.899 4.340 0.008 0.000 0.256 171 L C -0.973 176.023 176.870 0.211 0.000 1.034 171 L CA -1.256 53.615 54.840 0.052 0.000 0.832 171 L CB 1.953 44.021 42.059 0.014 0.000 1.403 171 L HN 0.551 nan 8.230 nan 0.000 0.419 172 L N 0.580 121.926 121.223 0.206 0.000 3.571 172 L HA -0.141 4.204 4.340 0.008 0.000 0.630 172 L C -2.388 174.619 176.870 0.228 0.000 1.265 172 L CA 0.036 54.984 54.840 0.181 0.000 0.998 172 L CB -1.985 40.151 42.059 0.128 0.000 1.574 172 L HN 0.332 nan 8.230 nan 0.000 0.867 173 P HA 0.207 nan 4.420 nan 0.000 0.270 173 P C 0.520 177.762 177.300 -0.098 0.000 1.223 173 P CA -0.112 62.947 63.100 -0.068 0.000 0.785 173 P CB 0.665 32.365 31.700 0.000 0.000 0.923 174 c N -0.046 118.428 118.600 -0.209 0.000 3.931 174 c HA 0.625 5.200 4.570 0.008 0.000 0.378 174 c C 1.126 175.145 174.090 -0.117 0.000 1.554 174 c CA 0.492 56.756 56.329 -0.108 0.000 1.926 174 c CB -0.206 42.262 42.510 -0.070 0.000 2.837 174 c HN 0.779 nan 8.230 nan 0.000 0.701 175 G N 1.234 109.923 108.800 -0.187 0.000 2.152 175 G HA2 0.071 4.036 3.960 0.008 0.000 0.058 175 G HA3 0.071 4.036 3.960 0.008 0.000 0.058 175 G C -0.839 173.978 174.900 -0.139 0.000 0.966 175 G CA -0.569 44.456 45.100 -0.126 0.000 1.149 175 G HN 0.169 nan 8.290 nan 0.000 0.402 176 I N 2.798 123.316 120.570 -0.087 0.000 2.668 176 I HA 0.144 4.318 4.170 0.008 0.000 0.309 176 I C 0.098 176.184 176.117 -0.053 0.000 1.195 176 I CA 0.673 61.942 61.300 -0.052 0.000 1.919 176 I CB -0.740 37.245 38.000 -0.026 0.000 1.551 176 I HN 0.426 nan 8.210 nan 0.000 0.908 177 D N 3.027 123.384 120.400 -0.071 0.000 2.837 177 D HA -0.171 4.474 4.640 0.008 0.000 0.230 177 D C 0.153 176.438 176.300 -0.026 0.000 1.152 177 D CA 1.110 55.127 54.000 0.029 0.000 0.736 177 D CB -0.522 40.357 40.800 0.132 0.000 1.084 177 D HN 0.592 nan 8.370 nan 0.000 0.429 178 K N -0.451 119.737 120.400 -0.355 0.000 2.259 178 K HA 0.727 5.051 4.320 0.008 0.000 0.249 178 K C -0.313 175.907 176.600 -0.633 0.000 0.942 178 K CA -0.504 55.644 56.287 -0.231 0.000 0.816 178 K CB 1.585 34.025 32.500 -0.100 0.000 1.155 178 K HN -0.157 nan 8.250 nan 0.000 0.428 179 F N -0.244 119.892 119.950 0.309 0.000 2.626 179 F HA 0.402 4.930 4.527 0.001 0.000 0.311 179 F C 0.915 176.979 175.800 0.440 0.000 1.088 179 F CA -0.937 57.246 58.000 0.305 0.000 0.949 179 F CB 1.803 40.951 39.000 0.247 0.000 1.322 179 F HN 0.332 nan 8.300 nan 0.000 0.461 180 R N 0.286 121.040 120.500 0.424 0.000 2.334 180 R HA 0.471 4.816 4.340 0.008 0.000 0.216 180 R C 0.006 176.435 176.300 0.216 0.000 0.905 180 R CA -0.028 56.292 56.100 0.367 0.000 1.064 180 R CB 0.670 31.095 30.300 0.209 0.000 1.046 180 R HN 0.777 nan 8.270 nan 0.000 0.508 181 G N -0.793 107.927 108.800 -0.134 0.000 2.632 181 G HA2 0.414 4.379 3.960 0.008 0.000 0.292 181 G HA3 0.414 4.379 3.960 0.008 0.000 0.292 181 G C -2.091 172.328 174.900 -0.802 0.000 1.465 181 G CA -0.398 44.352 45.100 -0.584 0.000 0.824 181 G HN -0.048 nan 8.290 nan 0.000 0.509 182 V N -0.180 119.274 119.914 -0.768 0.000 2.925 182 V HA 0.809 4.934 4.120 0.008 0.000 0.311 182 V C -1.115 174.935 176.094 -0.072 0.000 1.104 182 V CA -0.737 61.311 62.300 -0.422 0.000 0.954 182 V CB 2.093 33.645 31.823 -0.451 0.000 1.022 182 V HN 0.839 nan 8.190 nan 0.000 0.427 183 E N 5.502 125.728 120.200 0.043 0.000 2.222 183 E HA 0.695 5.050 4.350 0.008 0.000 0.267 183 E C -1.670 175.034 176.600 0.173 0.000 0.884 183 E CA -0.391 56.001 56.400 -0.013 0.000 0.764 183 E CB 2.482 32.208 29.700 0.044 0.000 1.169 183 E HN 0.584 nan 8.360 nan 0.000 0.413 184 F N -1.419 118.408 119.950 -0.204 0.000 2.686 184 F HA 0.664 5.195 4.527 0.007 0.000 0.311 184 F C -1.543 174.213 175.800 -0.073 0.000 1.128 184 F CA -1.246 56.728 58.000 -0.043 0.000 0.946 184 F CB 0.691 39.687 39.000 -0.006 0.000 1.336 184 F HN 0.117 nan 8.300 nan 0.000 0.457 185 V N 1.060 121.105 119.914 0.220 0.000 2.487 185 V HA 0.453 4.578 4.120 0.008 0.000 0.298 185 V C -0.762 175.459 176.094 0.212 0.000 1.028 185 V CA -0.726 61.652 62.300 0.129 0.000 0.860 185 V CB 1.410 33.297 31.823 0.106 0.000 0.991 185 V HN 1.040 nan 8.190 nan 0.000 0.427 186 c N 4.511 123.194 118.600 0.138 0.000 2.273 186 c HA 0.620 5.195 4.570 0.008 0.000 0.328 186 c C 0.465 174.616 174.090 0.101 0.000 1.275 186 c CA -0.681 55.736 56.329 0.147 0.000 1.704 186 c CB -0.187 42.399 42.510 0.127 0.000 2.326 186 c HN 0.932 nan 8.230 nan 0.000 0.517 187 c N 4.945 123.619 118.600 0.123 0.000 2.411 187 c HA 0.550 5.124 4.570 0.008 0.000 0.330 187 c C -2.297 171.840 174.090 0.079 0.000 1.224 187 c CA -1.091 55.297 56.329 0.098 0.000 1.770 187 c CB 1.161 43.760 42.510 0.149 0.000 2.297 187 c HN 0.635 nan 8.230 nan 0.000 0.507 188 P HA 0.159 nan 4.420 nan 0.000 0.269 188 P C -0.290 177.039 177.300 0.048 0.000 1.215 188 P CA -0.116 63.010 63.100 0.044 0.000 0.780 188 P CB 0.328 32.048 31.700 0.033 0.000 0.898 189 L N 0.000 121.246 121.223 0.038 0.000 2.949 189 L HA 0.000 4.345 4.340 0.008 0.000 0.249 189 L CA 0.000 54.862 54.840 0.036 0.000 0.813 189 L CB 0.000 42.074 42.059 0.026 0.000 0.961 189 L HN 0.000 nan 8.230 nan 0.000 0.502