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 2xai_1_E DATA FIRST_RESID 126 DATA SEQUENCE YVKLISSDGH EFIVKREHAL TSGTIKAMLX XXXXXXXXXX XEVNFREIPS DATA SEQUENCE HVLSKVCMYF TYKVRYTNSX XEIPEFPIAP EIALELLMAA NFLDC 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 126 Y C 0.000 175.926 175.900 0.044 0.000 1.272 126 Y CA 0.000 58.118 58.100 0.030 0.000 1.940 126 Y CB 0.000 38.475 38.460 0.025 0.000 1.050 127 V N -0.304 119.757 119.914 0.246 0.000 3.040 127 V HA 0.806 4.926 4.120 -0.000 0.000 0.312 127 V C -1.027 175.187 176.094 0.200 0.000 1.115 127 V CA -1.442 60.968 62.300 0.182 0.000 0.998 127 V CB 2.167 34.075 31.823 0.141 0.000 1.042 127 V HN 0.705 nan 8.190 nan 0.000 0.433 128 K N 2.869 123.367 120.400 0.163 0.000 2.293 128 K HA 0.693 5.013 4.320 -0.000 0.000 0.267 128 K C -1.295 175.432 176.600 0.211 0.000 1.010 128 K CA -0.508 55.885 56.287 0.176 0.000 0.875 128 K CB 1.120 33.689 32.500 0.116 0.000 1.106 128 K HN 0.812 nan 8.250 nan 0.000 0.450 129 L N 6.218 127.627 121.223 0.312 0.000 2.264 129 L HA 0.462 4.802 4.340 -0.000 0.000 0.289 129 L C -0.311 176.821 176.870 0.437 0.000 1.044 129 L CA -0.850 54.234 54.840 0.407 0.000 0.807 129 L CB 0.988 43.353 42.059 0.509 0.000 1.192 129 L HN 0.595 nan 8.230 nan 0.000 0.425 130 I N 2.672 123.456 120.570 0.357 0.000 2.330 130 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 130 I C 0.832 177.175 176.117 0.378 0.000 1.001 130 I CA -0.194 61.297 61.300 0.319 0.000 1.193 130 I CB 1.772 39.871 38.000 0.166 0.000 1.345 130 I HN 0.733 nan 8.210 nan 0.000 0.461 131 S N 3.740 119.687 115.700 0.411 0.000 2.633 131 S HA 0.080 4.550 4.470 -0.000 0.000 0.257 131 S C 1.334 176.077 174.600 0.239 0.000 1.265 131 S CA 0.137 58.538 58.200 0.335 0.000 0.980 131 S CB 1.170 64.583 63.200 0.355 0.000 1.017 131 S HN 0.724 nan 8.310 nan 0.000 0.577 132 S N -0.113 115.694 115.700 0.179 0.000 2.470 132 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 132 S C 0.999 175.671 174.600 0.120 0.000 1.006 132 S CA 0.628 58.904 58.200 0.127 0.000 0.934 132 S CB -0.626 62.624 63.200 0.084 0.000 0.778 132 S HN 0.867 nan 8.310 nan 0.000 0.517 133 D N -0.115 120.379 120.400 0.156 0.000 2.349 133 D HA 0.296 4.936 4.640 -0.000 0.000 0.214 133 D C 1.372 177.768 176.300 0.160 0.000 1.063 133 D CA 0.689 54.782 54.000 0.155 0.000 0.847 133 D CB -0.095 40.812 40.800 0.178 0.000 0.933 133 D HN 0.620 nan 8.370 nan 0.000 0.513 134 G N -0.298 108.598 108.800 0.161 0.000 2.260 134 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.179 134 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.179 134 G C 0.067 174.988 174.900 0.035 0.000 1.002 134 G CA -0.503 44.641 45.100 0.073 0.000 0.677 134 G HN 0.453 nan 8.290 nan 0.000 0.486 135 H N 1.482 120.591 119.070 0.066 0.000 2.707 135 H HA 0.535 5.091 4.556 -0.000 0.000 0.359 135 H C 0.399 175.720 175.328 -0.012 0.000 1.113 135 H CA 1.047 57.080 56.048 -0.025 0.000 1.422 135 H CB 1.173 30.912 29.762 -0.038 0.000 1.443 135 H HN 0.632 nan 8.280 nan 0.000 0.591 136 E N 3.976 124.117 120.200 -0.098 0.000 2.155 136 E HA 0.422 4.772 4.350 -0.000 0.000 0.264 136 E C -1.344 175.147 176.600 -0.181 0.000 0.886 136 E CA -0.698 55.688 56.400 -0.025 0.000 0.752 136 E CB 0.745 30.428 29.700 -0.028 0.000 1.133 136 E HN 0.429 nan 8.360 nan 0.000 0.414 137 F N 0.970 121.004 119.950 0.139 0.000 2.443 137 F HA 0.610 5.137 4.527 -0.000 0.000 0.335 137 F C 0.386 176.263 175.800 0.128 0.000 1.104 137 F CA -0.939 57.139 58.000 0.130 0.000 1.013 137 F CB 1.788 40.873 39.000 0.142 0.000 1.136 137 F HN 0.408 nan 8.300 nan 0.000 0.470 138 I N 4.724 125.442 120.570 0.247 0.000 2.382 138 I HA 0.499 4.669 4.170 -0.000 0.000 0.286 138 I C -0.716 175.553 176.117 0.253 0.000 1.002 138 I CA -0.907 60.503 61.300 0.183 0.000 1.135 138 I CB 1.467 39.476 38.000 0.015 0.000 1.288 138 I HN 0.408 nan 8.210 nan 0.000 0.448 139 V N 2.724 122.837 119.914 0.331 0.000 3.102 139 V HA 0.568 4.687 4.120 -0.000 0.000 0.312 139 V C -0.397 175.885 176.094 0.314 0.000 1.135 139 V CA -1.177 61.317 62.300 0.322 0.000 1.022 139 V CB 1.960 33.960 31.823 0.295 0.000 1.056 139 V HN 0.597 nan 8.190 nan 0.000 0.436 140 K N 1.596 121.985 120.400 -0.018 0.000 2.412 140 K HA 0.218 4.538 4.320 -0.000 0.000 0.281 140 K C 1.147 177.720 176.600 -0.045 0.000 1.027 140 K CA -0.003 56.098 56.287 -0.310 0.000 0.989 140 K CB 0.906 33.099 32.500 -0.512 0.000 0.935 140 K HN 0.750 nan 8.250 nan 0.000 0.475 141 R N 2.999 123.472 120.500 -0.046 0.000 2.096 141 R HA -0.261 4.079 4.340 -0.000 0.000 0.240 141 R C 1.873 178.176 176.300 0.006 0.000 1.139 141 R CA 2.228 58.335 56.100 0.011 0.000 0.952 141 R CB -0.042 30.259 30.300 0.003 0.000 0.854 141 R HN 0.822 nan 8.270 nan 0.000 0.436 142 E N -0.462 119.744 120.200 0.011 0.000 2.171 142 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 142 E C 1.629 178.215 176.600 -0.025 0.000 0.997 142 E CA 1.547 57.945 56.400 -0.004 0.000 0.810 142 E CB -0.141 29.562 29.700 0.006 0.000 0.738 142 E HN 0.636 nan 8.360 nan 0.000 0.467 143 H N -0.847 118.153 119.070 -0.118 0.000 2.363 143 H HA 0.008 4.564 4.556 -0.000 0.000 0.301 143 H C 2.089 177.191 175.328 -0.376 0.000 1.074 143 H CA 0.907 56.873 56.048 -0.136 0.000 1.354 143 H CB 0.091 29.858 29.762 0.009 0.000 1.397 143 H HN 0.326 nan 8.280 nan 0.000 0.516 144 A N 1.380 124.099 122.820 -0.169 0.000 2.015 144 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 144 A C 2.456 179.767 177.584 -0.456 0.000 1.163 144 A CA 0.576 52.364 52.037 -0.415 0.000 0.646 144 A CB -0.736 18.255 19.000 -0.015 0.000 0.806 144 A HN 0.264 nan 8.150 nan 0.000 0.448 145 L N -0.614 120.452 121.223 -0.261 0.000 2.261 145 L HA -0.180 4.159 4.340 -0.000 0.000 0.216 145 L C 2.564 179.285 176.870 -0.249 0.000 1.114 145 L CA 1.532 56.255 54.840 -0.194 0.000 0.777 145 L CB -1.090 40.895 42.059 -0.124 0.000 0.910 145 L HN 0.335 nan 8.230 nan 0.000 0.440 146 T N -0.804 113.514 114.554 -0.393 0.000 2.760 146 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 146 T C 1.188 175.785 174.700 -0.172 0.000 1.047 146 T CA 1.350 63.271 62.100 -0.299 0.000 1.139 146 T CB -0.191 68.475 68.868 -0.337 0.000 0.855 146 T HN 0.304 nan 8.240 nan 0.000 0.471 147 S N 0.505 116.046 115.700 -0.263 0.000 2.422 147 S HA 0.431 4.900 4.470 -0.000 0.000 0.283 147 S C 1.642 176.221 174.600 -0.036 0.000 1.163 147 S CA -0.234 57.954 58.200 -0.021 0.000 1.054 147 S CB 0.823 64.091 63.200 0.113 0.000 0.967 147 S HN 0.381 nan 8.310 nan 0.000 0.499 148 G N 4.345 113.131 108.800 -0.023 0.000 2.513 148 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 148 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 148 G C 1.331 176.203 174.900 -0.047 0.000 1.160 148 G CA 1.685 46.763 45.100 -0.037 0.000 0.767 148 G HN 0.715 nan 8.290 nan 0.000 0.571 149 T N 1.216 115.731 114.554 -0.065 0.000 2.635 149 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 149 T C 2.377 177.062 174.700 -0.025 0.000 1.040 149 T CA 1.280 63.319 62.100 -0.102 0.000 1.156 149 T CB -0.194 68.533 68.868 -0.234 0.000 0.863 149 T HN 0.275 nan 8.240 nan 0.000 0.430 150 I N 0.820 121.414 120.570 0.039 0.000 2.252 150 I HA -0.159 4.010 4.170 -0.000 0.000 0.245 150 I C 2.691 178.816 176.117 0.013 0.000 1.102 150 I CA 1.219 62.564 61.300 0.075 0.000 1.385 150 I CB -0.386 37.694 38.000 0.132 0.000 1.064 150 I HN 0.223 nan 8.210 nan 0.000 0.414 151 K N 1.548 121.935 120.400 -0.021 0.000 2.113 151 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 151 K C 2.087 178.673 176.600 -0.023 0.000 1.047 151 K CA 1.843 58.110 56.287 -0.033 0.000 0.928 151 K CB -0.083 32.388 32.500 -0.048 0.000 0.716 151 K HN 0.331 nan 8.250 nan 0.000 0.446 152 A N 1.139 123.945 122.820 -0.023 0.000 1.872 152 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 152 A C 2.115 179.691 177.584 -0.014 0.000 1.187 152 A CA 1.434 53.457 52.037 -0.022 0.000 0.614 152 A CB -0.412 18.569 19.000 -0.031 0.000 0.826 152 A HN 0.355 nan 8.150 nan 0.000 0.442 153 M N -0.060 119.534 119.600 -0.010 0.000 2.346 153 M HA -0.053 4.426 4.480 -0.000 0.000 0.263 153 M C 1.338 177.636 176.300 -0.003 0.000 1.064 153 M CA 1.041 56.338 55.300 -0.006 0.000 1.083 153 M CB -1.007 31.592 32.600 -0.002 0.000 1.399 153 M HN 0.438 nan 8.290 nan 0.000 0.435 168 V N 3.111 123.023 119.914 -0.003 0.000 2.823 168 V HA 0.570 4.690 4.120 -0.000 0.000 0.312 168 V C -0.447 175.518 176.094 -0.214 0.000 1.072 168 V CA -0.874 61.348 62.300 -0.131 0.000 0.937 168 V CB 2.201 33.932 31.823 -0.153 0.000 1.013 168 V HN 0.568 nan 8.190 nan 0.000 0.430 169 N N 1.599 120.080 118.700 -0.365 0.000 2.269 169 N HA 0.589 5.329 4.740 -0.000 0.000 0.304 169 N C -1.679 173.538 175.510 -0.488 0.000 1.072 169 N CA -0.329 52.552 53.050 -0.283 0.000 0.802 169 N CB 1.969 40.397 38.487 -0.099 0.000 1.348 169 N HN 0.474 nan 8.380 nan 0.000 0.484 170 F N 1.174 121.179 119.950 0.093 0.000 2.564 170 F HA 0.265 4.792 4.527 -0.000 0.000 0.361 170 F C 1.528 177.336 175.800 0.012 0.000 1.161 170 F CA -0.602 57.435 58.000 0.062 0.000 1.198 170 F CB 0.752 39.797 39.000 0.074 0.000 1.424 170 F HN 0.239 nan 8.300 nan 0.000 0.517 171 R N -0.553 120.013 120.500 0.110 0.000 2.249 171 R HA -0.097 4.242 4.340 -0.000 0.000 0.230 171 R C 1.421 177.743 176.300 0.037 0.000 1.121 171 R CA 1.201 57.338 56.100 0.061 0.000 0.997 171 R CB -0.502 29.814 30.300 0.027 0.000 0.867 171 R HN 0.495 nan 8.270 nan 0.000 0.465 172 E N -0.683 119.523 120.200 0.010 0.000 2.389 172 E HA 0.250 4.600 4.350 -0.000 0.000 0.199 172 E C 0.401 176.962 176.600 -0.064 0.000 0.978 172 E CA 0.265 56.627 56.400 -0.063 0.000 0.912 172 E CB 0.352 29.940 29.700 -0.187 0.000 0.907 172 E HN 0.422 nan 8.360 nan 0.000 0.494 173 I N 4.340 124.893 120.570 -0.027 0.000 2.330 173 I HA 0.203 4.372 4.170 -0.000 0.000 0.289 173 I C -2.286 173.804 176.117 -0.045 0.000 1.001 173 I CA -2.212 59.035 61.300 -0.089 0.000 1.193 173 I CB 1.597 39.491 38.000 -0.177 0.000 1.345 173 I HN -0.243 nan 8.210 nan 0.000 0.461 174 P HA 0.102 nan 4.420 nan 0.000 0.276 174 P C 0.690 177.941 177.300 -0.081 0.000 1.244 174 P CA -0.384 62.700 63.100 -0.026 0.000 0.801 174 P CB 1.268 32.973 31.700 0.008 0.000 1.006 175 S N 1.277 117.009 115.700 0.053 0.000 2.370 175 S HA -0.266 4.204 4.470 -0.000 0.000 0.226 175 S C 1.863 176.446 174.600 -0.027 0.000 1.033 175 S CA 1.573 59.821 58.200 0.080 0.000 1.011 175 S CB -1.875 61.296 63.200 -0.048 0.000 0.852 175 S HN 0.706 nan 8.310 nan 0.000 0.457 176 H N 0.834 119.873 119.070 -0.051 0.000 2.518 176 H HA 0.084 4.640 4.556 -0.000 0.000 0.289 176 H C 1.799 177.074 175.328 -0.090 0.000 1.051 176 H CA 1.362 57.373 56.048 -0.063 0.000 1.280 176 H CB -0.495 29.236 29.762 -0.052 0.000 1.380 176 H HN 0.437 nan 8.280 nan 0.000 0.566 177 V N 0.837 120.373 119.914 -0.630 0.000 2.575 177 V HA -0.118 4.002 4.120 -0.000 0.000 0.242 177 V C 2.685 178.555 176.094 -0.374 0.000 1.045 177 V CA 0.817 62.826 62.300 -0.484 0.000 1.065 177 V CB -0.396 31.123 31.823 -0.508 0.000 0.717 177 V HN 0.255 nan 8.190 nan 0.000 0.467 178 L N 1.238 122.218 121.223 -0.405 0.000 2.141 178 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 178 L C 2.665 179.090 176.870 -0.740 0.000 1.094 178 L CA 2.378 56.905 54.840 -0.522 0.000 0.763 178 L CB -0.683 41.105 42.059 -0.452 0.000 0.908 178 L HN 0.507 nan 8.230 nan 0.000 0.437 179 S N -0.860 114.386 115.700 -0.757 0.000 2.348 179 S HA -0.276 4.194 4.470 -0.000 0.000 0.221 179 S C 2.138 176.567 174.600 -0.285 0.000 1.033 179 S CA 1.271 59.111 58.200 -0.599 0.000 1.010 179 S CB -0.659 62.487 63.200 -0.091 0.000 0.891 179 S HN 0.335 nan 8.310 nan 0.000 0.442 180 K N 1.361 121.644 120.400 -0.195 0.000 2.113 180 K HA -0.007 4.313 4.320 -0.000 0.000 0.208 180 K C 1.941 178.496 176.600 -0.075 0.000 1.047 180 K CA 1.552 57.789 56.287 -0.085 0.000 0.928 180 K CB -1.160 31.298 32.500 -0.069 0.000 0.716 180 K HN 0.350 nan 8.250 nan 0.000 0.446 181 V N -0.212 119.538 119.914 -0.274 0.000 2.392 181 V HA -0.346 3.774 4.120 -0.000 0.000 0.249 181 V C 2.410 178.070 176.094 -0.724 0.000 1.059 181 V CA 1.915 63.934 62.300 -0.468 0.000 1.051 181 V CB -0.568 30.915 31.823 -0.565 0.000 0.658 181 V HN 0.433 nan 8.190 nan 0.000 0.455 182 C N -0.457 118.544 119.300 -0.499 0.000 2.440 182 C HA -0.148 4.312 4.460 -0.000 0.000 0.278 182 C C 2.831 177.835 174.990 0.024 0.000 1.295 182 C CA 1.165 60.040 59.018 -0.239 0.000 1.738 182 C CB -0.913 26.790 27.740 -0.061 0.000 1.987 182 C HN 0.540 nan 8.230 nan 0.000 0.492 183 M N -0.780 118.858 119.600 0.064 0.000 2.175 183 M HA -0.149 4.331 4.480 -0.000 0.000 0.264 183 M C 2.158 178.673 176.300 0.359 0.000 1.063 183 M CA 1.813 57.245 55.300 0.221 0.000 1.119 183 M CB -0.648 32.065 32.600 0.188 0.000 1.377 183 M HN 0.510 nan 8.290 nan 0.000 0.415 184 Y N 0.707 121.118 120.300 0.185 0.000 2.224 184 Y HA -0.229 4.320 4.550 -0.000 0.000 0.289 184 Y C 1.801 177.825 175.900 0.206 0.000 1.146 184 Y CA 1.401 59.513 58.100 0.020 0.000 1.182 184 Y CB -0.202 38.052 38.460 -0.343 0.000 0.983 184 Y HN 0.009 nan 8.280 nan 0.000 0.524 185 F N 0.311 120.316 119.950 0.092 0.000 2.069 185 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 185 F C 2.552 178.367 175.800 0.024 0.000 1.113 185 F CA 1.768 59.782 58.000 0.023 0.000 1.214 185 F CB -1.540 37.553 39.000 0.154 0.000 0.978 185 F HN -0.017 nan 8.300 nan 0.000 0.474 186 T N -0.468 114.331 114.554 0.408 0.000 2.635 186 T HA -0.310 4.040 4.350 -0.000 0.000 0.267 186 T C 1.795 176.624 174.700 0.215 0.000 1.040 186 T CA 1.874 64.203 62.100 0.380 0.000 1.156 186 T CB -0.982 68.093 68.868 0.344 0.000 0.863 186 T HN 0.411 nan 8.240 nan 0.000 0.430 187 Y N 2.381 122.742 120.300 0.102 0.000 2.224 187 Y HA -0.174 4.376 4.550 -0.000 0.000 0.289 187 Y C 2.393 178.300 175.900 0.012 0.000 1.146 187 Y CA 1.807 59.999 58.100 0.153 0.000 1.182 187 Y CB -0.189 38.388 38.460 0.195 0.000 0.983 187 Y HN 0.019 nan 8.280 nan 0.000 0.524 188 K N 0.387 120.617 120.400 -0.283 0.000 2.001 188 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 188 K C 1.833 178.268 176.600 -0.275 0.000 1.048 188 K CA 2.218 58.255 56.287 -0.417 0.000 0.932 188 K CB -0.935 31.252 32.500 -0.521 0.000 0.715 188 K HN 0.255 nan 8.250 nan 0.000 0.437 189 V N 1.354 121.112 119.914 -0.261 0.000 2.287 189 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 189 V C 2.575 178.511 176.094 -0.263 0.000 1.053 189 V CA 2.209 64.324 62.300 -0.309 0.000 1.027 189 V CB -0.721 30.755 31.823 -0.579 0.000 0.646 189 V HN 0.375 nan 8.190 nan 0.000 0.447 190 R N 0.401 120.753 120.500 -0.247 0.000 2.080 190 R HA -0.177 4.163 4.340 -0.000 0.000 0.236 190 R C 1.937 177.955 176.300 -0.470 0.000 1.137 190 R CA 2.076 57.965 56.100 -0.351 0.000 0.943 190 R CB -0.847 29.202 30.300 -0.419 0.000 0.846 190 R HN 0.565 nan 8.270 nan 0.000 0.431 191 Y N -0.391 119.754 120.300 -0.258 0.000 2.471 191 Y HA 0.175 4.725 4.550 -0.000 0.000 0.286 191 Y C 1.513 177.280 175.900 -0.222 0.000 1.188 191 Y CA 0.653 58.601 58.100 -0.253 0.000 1.286 191 Y CB -0.037 38.198 38.460 -0.376 0.000 1.072 191 Y HN 0.068 nan 8.280 nan 0.000 0.517 192 T N 0.737 115.218 114.554 -0.120 0.000 3.320 192 T HA -0.103 4.247 4.350 -0.000 0.000 0.258 192 T C 0.554 175.209 174.700 -0.076 0.000 1.176 192 T CA 1.044 63.081 62.100 -0.105 0.000 1.037 192 T CB -0.753 68.037 68.868 -0.130 0.000 0.958 192 T HN 0.330 nan 8.240 nan 0.000 0.545 193 N N -0.172 118.490 118.700 -0.065 0.000 2.776 193 N HA 0.338 5.078 4.740 -0.000 0.000 0.215 193 N C -0.704 174.784 175.510 -0.037 0.000 1.347 193 N CA 0.635 53.655 53.050 -0.050 0.000 1.323 193 N CB -0.076 38.374 38.487 -0.062 0.000 1.547 193 N HN 0.394 nan 8.380 nan 0.000 0.582 198 I N 5.126 125.688 120.570 -0.013 0.000 2.331 198 I HA 0.520 4.689 4.170 -0.000 0.000 0.292 198 I C -1.523 174.510 176.117 -0.139 0.000 0.998 198 I CA -1.710 59.494 61.300 -0.160 0.000 1.267 198 I CB 1.506 39.427 38.000 -0.132 0.000 1.386 198 I HN 0.469 nan 8.210 nan 0.000 0.476 199 P HA 0.384 nan 4.420 nan 0.000 0.285 199 P C -0.456 176.873 177.300 0.047 0.000 1.269 199 P CA -0.390 62.672 63.100 -0.063 0.000 0.844 199 P CB 0.728 32.387 31.700 -0.069 0.000 1.094 200 E N 1.118 121.338 120.200 0.034 0.000 2.442 200 E HA 0.063 4.413 4.350 -0.000 0.000 0.262 200 E C -1.125 175.479 176.600 0.006 0.000 1.004 200 E CA -0.222 56.201 56.400 0.039 0.000 0.928 200 E CB -0.085 29.619 29.700 0.006 0.000 0.937 200 E HN 0.527 nan 8.360 nan 0.000 0.446 201 F N 5.066 124.897 119.950 -0.199 0.000 2.303 201 F HA 0.381 4.907 4.527 -0.001 0.000 0.368 201 F C -1.879 173.804 175.800 -0.196 0.000 1.105 201 F CA -2.683 55.098 58.000 -0.364 0.000 1.153 201 F CB 1.412 40.041 39.000 -0.619 0.000 1.362 201 F HN 0.315 nan 8.300 nan 0.000 0.511 202 P HA 0.226 nan 4.420 nan 0.000 0.271 202 P C -0.828 176.234 177.300 -0.398 0.000 1.216 202 P CA 0.124 63.021 63.100 -0.338 0.000 0.771 202 P CB 1.428 32.958 31.700 -0.284 0.000 0.864 203 I N 1.531 121.989 120.570 -0.187 0.000 2.531 203 I HA 0.311 4.481 4.170 -0.000 0.000 0.283 203 I C 0.206 176.279 176.117 -0.073 0.000 1.083 203 I CA -1.066 60.164 61.300 -0.117 0.000 1.071 203 I CB 1.878 39.866 38.000 -0.019 0.000 1.210 203 I HN 0.343 nan 8.210 nan 0.000 0.450 204 A N 7.817 130.595 122.820 -0.071 0.000 2.477 204 A HA 0.391 4.710 4.320 -0.000 0.000 0.246 204 A C -1.602 175.965 177.584 -0.028 0.000 1.078 204 A CA -0.859 51.150 52.037 -0.047 0.000 0.770 204 A CB -0.064 18.911 19.000 -0.043 0.000 1.011 204 A HN 0.543 nan 8.150 nan 0.000 0.494 205 P HA -0.174 nan 4.420 nan 0.000 0.216 205 P C 0.835 178.129 177.300 -0.011 0.000 1.153 205 P CA 1.512 64.602 63.100 -0.016 0.000 0.858 205 P CB 0.142 31.832 31.700 -0.017 0.000 0.789 206 E N -0.618 119.574 120.200 -0.013 0.000 2.209 206 E HA -0.160 4.189 4.350 -0.000 0.000 0.196 206 E C 1.606 178.216 176.600 0.017 0.000 0.993 206 E CA 1.092 57.486 56.400 -0.009 0.000 0.819 206 E CB -0.884 28.801 29.700 -0.026 0.000 0.745 206 E HN 0.475 nan 8.360 nan 0.000 0.477 207 I N -4.145 116.442 120.570 0.027 0.000 4.018 207 I HA 0.393 4.563 4.170 -0.000 0.000 0.337 207 I C 1.740 177.867 176.117 0.016 0.000 1.327 207 I CA 0.095 61.433 61.300 0.065 0.000 1.100 207 I CB 0.302 38.362 38.000 0.101 0.000 1.025 207 I HN -0.072 nan 8.210 nan 0.000 0.396 208 A N 2.002 124.823 122.820 0.001 0.000 1.902 208 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 208 A C 2.231 179.804 177.584 -0.019 0.000 1.181 208 A CA 1.733 53.763 52.037 -0.012 0.000 0.623 208 A CB -0.828 18.166 19.000 -0.011 0.000 0.818 208 A HN 0.502 nan 8.150 nan 0.000 0.443 209 L N -0.852 120.365 121.223 -0.011 0.000 1.994 209 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 209 L C 2.610 179.466 176.870 -0.024 0.000 1.071 209 L CA 1.840 56.671 54.840 -0.015 0.000 0.745 209 L CB -0.769 41.286 42.059 -0.007 0.000 0.892 209 L HN 0.456 nan 8.230 nan 0.000 0.431 210 E N -0.079 120.108 120.200 -0.021 0.000 2.160 210 E HA -0.255 4.094 4.350 -0.000 0.000 0.195 210 E C 2.053 178.603 176.600 -0.084 0.000 0.991 210 E CA 1.000 57.372 56.400 -0.047 0.000 0.810 210 E CB -0.068 29.609 29.700 -0.038 0.000 0.742 210 E HN 0.242 nan 8.360 nan 0.000 0.466 211 L N 0.679 121.855 121.223 -0.078 0.000 2.109 211 L HA -0.072 4.267 4.340 -0.000 0.000 0.207 211 L C 2.042 178.855 176.870 -0.095 0.000 1.086 211 L CA 1.114 55.892 54.840 -0.102 0.000 0.760 211 L CB -0.371 41.641 42.059 -0.079 0.000 0.910 211 L HN 0.122 nan 8.230 nan 0.000 0.437 212 L N -0.476 120.706 121.223 -0.068 0.000 1.994 212 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 212 L C 2.384 179.228 176.870 -0.043 0.000 1.071 212 L CA 2.074 56.878 54.840 -0.059 0.000 0.745 212 L CB -0.577 41.459 42.059 -0.040 0.000 0.892 212 L HN 0.298 nan 8.230 nan 0.000 0.431 213 M N -0.593 118.987 119.600 -0.034 0.000 2.082 213 M HA -0.260 4.220 4.480 -0.000 0.000 0.258 213 M C 2.339 178.644 176.300 0.007 0.000 1.069 213 M CA 2.022 57.314 55.300 -0.013 0.000 1.102 213 M CB -1.011 31.571 32.600 -0.030 0.000 1.336 213 M HN 0.506 nan 8.290 nan 0.000 0.404 214 A N 0.646 123.441 122.820 -0.042 0.000 1.865 214 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 214 A C 2.453 180.041 177.584 0.007 0.000 1.191 214 A CA 2.272 54.288 52.037 -0.035 0.000 0.623 214 A CB -1.088 17.826 19.000 -0.144 0.000 0.826 214 A HN 0.524 nan 8.150 nan 0.000 0.444 215 A N 0.130 122.912 122.820 -0.062 0.000 1.940 215 A HA -0.262 4.057 4.320 -0.000 0.000 0.219 215 A C 1.971 179.547 177.584 -0.015 0.000 1.176 215 A CA 2.353 54.343 52.037 -0.078 0.000 0.631 215 A CB -0.835 18.072 19.000 -0.156 0.000 0.814 215 A HN 0.665 nan 8.150 nan 0.000 0.446 216 N N -1.001 117.708 118.700 0.014 0.000 2.058 216 N HA -0.175 4.564 4.740 -0.000 0.000 0.191 216 N C 1.445 177.008 175.510 0.087 0.000 1.037 216 N CA 2.025 55.099 53.050 0.040 0.000 0.848 216 N CB -0.488 38.027 38.487 0.046 0.000 1.021 216 N HN 0.418 nan 8.380 nan 0.000 0.422 217 F N 0.615 120.555 119.950 -0.018 0.000 2.171 217 F HA 0.088 4.615 4.527 -0.000 0.000 0.300 217 F C 1.671 177.490 175.800 0.032 0.000 1.090 217 F CA 1.085 59.092 58.000 0.011 0.000 1.293 217 F CB -0.139 38.868 39.000 0.012 0.000 1.013 217 F HN 0.072 nan 8.300 nan 0.000 0.486 218 L N 0.118 121.344 121.223 0.005 0.000 2.599 218 L HA -0.012 4.327 4.340 -0.000 0.000 0.230 218 L C 0.125 176.972 176.870 -0.038 0.000 1.141 218 L CA 0.686 55.495 54.840 -0.052 0.000 0.877 218 L CB -0.739 41.366 42.059 0.077 0.000 1.009 218 L HN 0.137 nan 8.230 nan 0.000 0.447 219 D N 0.557 120.933 120.400 -0.040 0.000 2.812 219 D HA -0.201 4.439 4.640 -0.000 0.000 0.237 219 D C -0.435 175.874 176.300 0.015 0.000 1.162 219 D CA 0.762 54.747 54.000 -0.024 0.000 0.740 219 D CB -0.863 39.908 40.800 -0.049 0.000 1.000 219 D HN 0.450 nan 8.370 nan 0.000 0.416 220 C N 0.000 119.316 119.300 0.026 0.000 2.653 220 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 220 C CA 0.000 59.064 59.018 0.077 0.000 1.963 220 C CB 0.000 27.881 27.740 0.236 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568