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 1u5g_1_A DATA FIRST_RESID 105 DATA SEQUENCE QFPPIAAQDL PFVIKAGYLE KRRKDHSFLG FEWQKRWCAL SKTVFYYYGS DATA SEQUENCE DKDKQQKGEF AIDGYDVRMN NTLRKDGKKD CCFEICAPDK RIYQFTAASP DATA SEQUENCE KDAEEWVQQL KFILQ 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 105 Q C 0.000 176.153 176.000 0.254 0.000 1.003 105 Q CA 0.000 55.890 55.803 0.145 0.000 1.022 105 Q CB 0.000 28.890 28.738 0.253 0.000 1.108 106 F N 1.932 121.904 119.950 0.036 0.000 2.171 106 F HA 0.030 4.557 4.527 0.001 0.000 0.300 106 F C -1.139 174.700 175.800 0.065 0.000 1.090 106 F CA 0.611 58.637 58.000 0.042 0.000 1.293 106 F CB -1.280 37.744 39.000 0.039 0.000 1.013 106 F HN 0.177 nan 8.300 nan 0.000 0.486 107 P HA 0.100 nan 4.420 nan 0.000 0.271 107 P C -2.546 174.830 177.300 0.127 0.000 1.233 107 P CA -1.236 61.962 63.100 0.164 0.000 0.764 107 P CB 0.026 31.808 31.700 0.137 0.000 0.825 108 P HA 0.058 nan 4.420 nan 0.000 0.257 108 P C -0.256 177.083 177.300 0.065 0.000 1.189 108 P CA 0.942 64.078 63.100 0.060 0.000 0.780 108 P CB 0.032 31.756 31.700 0.040 0.000 0.772 109 I N 1.859 122.469 120.570 0.068 0.000 2.846 109 I HA 0.586 4.756 4.170 0.000 0.000 0.307 109 I C 0.407 176.590 176.117 0.111 0.000 1.053 109 I CA -1.390 59.934 61.300 0.039 0.000 1.050 109 I CB 2.090 40.064 38.000 -0.042 0.000 1.239 109 I HN 0.192 nan 8.210 nan 0.000 0.439 110 A N 2.463 125.307 122.820 0.039 0.000 2.340 110 A HA 0.626 4.946 4.320 0.000 0.000 0.268 110 A C 1.074 178.562 177.584 -0.159 0.000 1.100 110 A CA 0.213 52.240 52.037 -0.016 0.000 0.803 110 A CB 0.840 19.797 19.000 -0.072 0.000 1.043 110 A HN 0.956 nan 8.150 nan 0.000 0.488 111 A N 1.069 123.561 122.820 -0.547 0.000 1.892 111 A HA -0.220 4.101 4.320 0.000 0.000 0.218 111 A C 2.016 179.353 177.584 -0.411 0.000 1.188 111 A CA 1.975 53.524 52.037 -0.814 0.000 0.631 111 A CB -0.599 17.588 19.000 -1.356 0.000 0.822 111 A HN 0.932 nan 8.150 nan 0.000 0.447 112 Q N -0.837 118.738 119.800 -0.376 0.000 2.297 112 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 112 Q C 0.131 176.048 176.000 -0.137 0.000 0.962 112 Q CA 1.402 57.059 55.803 -0.245 0.000 0.879 112 Q CB -0.504 28.095 28.738 -0.233 0.000 0.947 112 Q HN 0.561 nan 8.270 nan 0.000 0.462 113 D N 1.108 121.433 120.400 -0.125 0.000 2.349 113 D HA 0.159 4.800 4.640 0.000 0.000 0.224 113 D C 0.270 176.532 176.300 -0.064 0.000 1.029 113 D CA 0.072 54.026 54.000 -0.076 0.000 0.879 113 D CB 0.108 40.872 40.800 -0.060 0.000 0.906 113 D HN 0.225 nan 8.370 nan 0.000 0.528 114 L N 2.556 123.734 121.223 -0.076 0.000 2.453 114 L HA 0.166 4.507 4.340 0.000 0.000 0.272 114 L C -1.752 175.113 176.870 -0.009 0.000 1.182 114 L CA -1.371 53.422 54.840 -0.078 0.000 0.858 114 L CB 0.027 42.023 42.059 -0.106 0.000 1.120 114 L HN -0.146 nan 8.230 nan 0.000 0.474 115 P HA 0.017 nan 4.420 nan 0.000 0.278 115 P C -0.190 177.205 177.300 0.159 0.000 1.238 115 P CA -0.461 62.685 63.100 0.077 0.000 0.794 115 P CB 0.553 32.299 31.700 0.076 0.000 0.955 116 F N 1.855 121.798 119.950 -0.012 0.000 2.346 116 F HA -0.188 4.339 4.527 0.000 0.000 0.178 116 F C -0.826 174.965 175.800 -0.016 0.000 1.026 116 F CA -0.081 57.911 58.000 -0.013 0.000 0.831 116 F CB -1.410 37.583 39.000 -0.011 0.000 0.804 116 F HN 0.008 nan 8.300 nan 0.000 0.815 117 V N 7.867 127.885 119.914 0.173 0.000 2.439 117 V HA 0.009 4.129 4.120 0.000 0.000 0.271 117 V C 1.795 177.774 176.094 -0.192 0.000 1.040 117 V CA 0.158 62.432 62.300 -0.044 0.000 1.002 117 V CB 0.911 32.744 31.823 0.017 0.000 1.000 117 V HN 0.609 nan 8.190 nan 0.000 0.477 118 I N 3.058 123.365 120.570 -0.437 0.000 2.286 118 I HA -0.003 4.167 4.170 0.000 0.000 0.245 118 I C 1.188 177.111 176.117 -0.323 0.000 1.104 118 I CA 1.302 62.318 61.300 -0.474 0.000 1.397 118 I CB 0.039 37.728 38.000 -0.519 0.000 1.072 118 I HN 0.570 nan 8.210 nan 0.000 0.417 119 K N 0.182 120.370 120.400 -0.353 0.000 2.562 119 K HA 0.700 5.020 4.320 0.000 0.000 0.267 119 K C -1.976 174.345 176.600 -0.465 0.000 0.938 119 K CA -0.583 55.422 56.287 -0.471 0.000 0.840 119 K CB 2.371 34.410 32.500 -0.767 0.000 1.390 119 K HN -0.005 nan 8.250 nan 0.000 0.428 120 A N 1.259 123.843 122.820 -0.393 0.000 2.604 120 A HA 0.908 5.229 4.320 0.000 0.000 0.295 120 A C -0.981 176.493 177.584 -0.182 0.000 1.067 120 A CA -0.158 51.661 52.037 -0.364 0.000 0.683 120 A CB 1.857 20.644 19.000 -0.355 0.000 1.281 120 A HN 0.980 nan 8.150 nan 0.000 0.407 121 G N -0.860 107.739 108.800 -0.335 0.000 2.316 121 G HA2 0.487 4.448 3.960 0.000 0.000 0.296 121 G HA3 0.487 4.448 3.960 0.000 0.000 0.296 121 G C -1.776 173.014 174.900 -0.183 0.000 1.399 121 G CA -0.752 44.336 45.100 -0.020 0.000 0.833 121 G HN 0.778 nan 8.290 nan 0.000 0.565 122 Y N -0.413 119.971 120.300 0.141 0.000 2.309 122 Y HA 0.705 5.255 4.550 0.001 0.000 0.327 122 Y C 0.961 176.900 175.900 0.064 0.000 1.172 122 Y CA 0.046 58.224 58.100 0.129 0.000 1.280 122 Y CB 1.294 39.867 38.460 0.188 0.000 1.234 122 Y HN 0.383 nan 8.280 nan 0.000 0.512 123 L N 2.532 123.869 121.223 0.189 0.000 2.424 123 L HA 0.426 4.767 4.340 0.000 0.000 0.258 123 L C -0.958 176.015 176.870 0.171 0.000 0.995 123 L CA -1.049 53.840 54.840 0.081 0.000 0.821 123 L CB 2.625 44.625 42.059 -0.098 0.000 1.383 123 L HN 0.549 nan 8.230 nan 0.000 0.410 124 E N 1.867 122.151 120.200 0.140 0.000 2.227 124 E HA 0.304 4.654 4.350 0.000 0.000 0.282 124 E C -0.966 175.833 176.600 0.332 0.000 1.015 124 E CA -0.586 55.930 56.400 0.195 0.000 0.823 124 E CB 2.273 32.053 29.700 0.132 0.000 1.081 124 E HN 0.242 nan 8.360 nan 0.000 0.396 125 K N 3.075 123.609 120.400 0.223 0.000 2.244 125 K HA 0.264 4.584 4.320 0.000 0.000 0.260 125 K C -0.517 175.944 176.600 -0.232 0.000 0.951 125 K CA -0.733 55.518 56.287 -0.060 0.000 0.826 125 K CB 1.303 33.718 32.500 -0.142 0.000 1.108 125 K HN 0.346 nan 8.250 nan 0.000 0.433 126 R N 3.213 123.366 120.500 -0.579 0.000 2.491 126 R HA 0.106 4.446 4.340 0.000 0.000 0.283 126 R C -0.068 175.889 176.300 -0.573 0.000 1.072 126 R CA -0.354 55.159 56.100 -0.977 0.000 1.048 126 R CB 0.608 30.218 30.300 -1.151 0.000 0.983 126 R HN 0.565 nan 8.270 nan 0.000 0.450 127 R N 2.908 123.122 120.500 -0.478 0.000 2.698 127 R HA -0.079 4.261 4.340 0.000 0.000 0.266 127 R C 1.100 177.303 176.300 -0.162 0.000 1.026 127 R CA 0.252 56.233 56.100 -0.198 0.000 1.102 127 R CB 0.527 30.819 30.300 -0.013 0.000 0.978 127 R HN 0.691 nan 8.270 nan 0.000 0.436 128 K N 1.196 121.538 120.400 -0.096 0.000 2.032 128 K HA -0.187 4.133 4.320 0.000 0.000 0.209 128 K C 0.472 177.035 176.600 -0.061 0.000 1.048 128 K CA 2.195 58.414 56.287 -0.112 0.000 0.927 128 K CB 0.112 32.568 32.500 -0.073 0.000 0.712 128 K HN 0.713 nan 8.250 nan 0.000 0.441 129 D N -2.892 117.522 120.400 0.024 0.000 2.831 129 D HA 0.002 4.642 4.640 0.000 0.000 0.240 129 D C 1.171 177.528 176.300 0.095 0.000 1.183 129 D CA -0.306 53.725 54.000 0.053 0.000 1.079 129 D CB -0.203 40.630 40.800 0.055 0.000 1.262 129 D HN 0.121 nan 8.370 nan 0.000 0.634 130 H N -1.507 117.353 119.070 -0.350 0.000 2.615 130 H HA 0.333 4.889 4.556 0.000 0.000 0.275 130 H C -0.296 174.104 175.328 -1.546 0.000 0.981 130 H CA -0.041 55.479 56.048 -0.880 0.000 1.252 130 H CB -0.404 29.104 29.762 -0.423 0.000 1.447 130 H HN 0.133 nan 8.280 nan 0.000 0.498 131 S N 2.516 117.527 115.700 -1.148 0.000 2.642 131 S HA 0.287 4.758 4.470 0.000 0.000 0.309 131 S C -1.036 173.279 174.600 -0.475 0.000 1.125 131 S CA -0.686 57.016 58.200 -0.829 0.000 1.055 131 S CB -0.935 61.896 63.200 -0.614 0.000 1.157 131 S HN 0.417 nan 8.310 nan 0.000 0.513 132 F N 0.433 120.305 119.950 -0.130 0.000 2.710 132 F HA 0.419 4.946 4.527 0.001 0.000 0.345 132 F C -0.451 175.276 175.800 -0.123 0.000 1.362 132 F CA -1.909 56.027 58.000 -0.106 0.000 1.175 132 F CB -0.633 38.327 39.000 -0.068 0.000 1.561 132 F HN 0.187 nan 8.300 nan 0.000 0.593 133 L N 3.268 124.521 121.223 0.050 0.000 2.737 133 L HA 0.194 4.535 4.340 0.000 0.000 0.279 133 L C 1.396 178.175 176.870 -0.151 0.000 1.200 133 L CA 2.002 56.820 54.840 -0.036 0.000 0.952 133 L CB -0.016 41.998 42.059 -0.075 0.000 1.240 133 L HN 1.041 nan 8.230 nan 0.000 0.486 134 G N 3.756 112.498 108.800 -0.097 0.000 3.757 134 G HA2 -0.331 3.630 3.960 0.000 0.000 0.215 134 G HA3 -0.331 3.630 3.960 0.000 0.000 0.215 134 G C -0.200 174.690 174.900 -0.018 0.000 1.411 134 G CA 0.278 45.281 45.100 -0.161 0.000 0.896 134 G HN 0.846 nan 8.290 nan 0.000 0.581 135 F N -0.618 119.329 119.950 -0.006 0.000 2.596 135 F HA 0.838 5.365 4.527 0.000 0.000 0.311 135 F C 0.205 175.703 175.800 -0.503 0.000 1.116 135 F CA -0.927 56.983 58.000 -0.150 0.000 0.957 135 F CB 1.302 40.273 39.000 -0.048 0.000 1.250 135 F HN 0.178 nan 8.300 nan 0.000 0.444 136 E N 1.671 121.423 120.200 -0.746 0.000 2.299 136 E HA 0.055 4.405 4.350 0.000 0.000 0.193 136 E C -0.820 175.298 176.600 -0.803 0.000 0.998 136 E CA 0.373 56.024 56.400 -1.249 0.000 0.851 136 E CB 0.251 28.999 29.700 -1.586 0.000 0.795 136 E HN 0.678 nan 8.360 nan 0.000 0.492 137 W N 1.444 122.607 121.300 -0.229 0.000 2.376 137 W HA 0.341 5.002 4.660 0.001 0.000 0.312 137 W C -0.587 175.699 176.519 -0.388 0.000 1.060 137 W CA -0.716 56.483 57.345 -0.243 0.000 1.221 137 W CB 1.243 30.568 29.460 -0.225 0.000 1.281 137 W HN -0.156 nan 8.180 nan 0.000 0.456 138 Q N 3.405 123.158 119.800 -0.078 0.000 2.325 138 Q HA 0.278 4.618 4.340 0.000 0.000 0.270 138 Q C -0.214 175.782 176.000 -0.007 0.000 1.020 138 Q CA -1.212 54.493 55.803 -0.162 0.000 0.785 138 Q CB 2.192 30.955 28.738 0.043 0.000 1.259 138 Q HN 0.156 nan 8.270 nan 0.000 0.452 139 K N 3.014 123.391 120.400 -0.038 0.000 2.447 139 K HA 0.182 4.503 4.320 0.000 0.000 0.281 139 K C -0.204 176.561 176.600 0.276 0.000 1.031 139 K CA 0.251 56.609 56.287 0.119 0.000 1.019 139 K CB 0.395 32.923 32.500 0.046 0.000 0.918 139 K HN 0.404 nan 8.250 nan 0.000 0.476 140 R N 2.158 122.881 120.500 0.372 0.000 2.673 140 R HA 0.188 4.529 4.340 0.000 0.000 0.281 140 R C -0.935 175.585 176.300 0.366 0.000 0.991 140 R CA -0.843 55.503 56.100 0.409 0.000 0.896 140 R CB 1.078 31.588 30.300 0.350 0.000 1.201 140 R HN 0.570 nan 8.270 nan 0.000 0.457 141 W N 3.327 124.670 121.300 0.073 0.000 2.345 141 W HA 0.290 4.950 4.660 0.000 0.000 0.308 141 W C -0.668 175.880 176.519 0.047 0.000 1.273 141 W CA 0.166 57.347 57.345 -0.274 0.000 1.243 141 W CB 0.591 29.772 29.460 -0.465 0.000 1.260 141 W HN 0.392 nan 8.180 nan 0.000 0.509 142 C N 5.154 124.019 119.300 -0.725 0.000 2.507 142 C HA 0.932 5.393 4.460 0.000 0.000 0.319 142 C C 0.092 174.526 174.990 -0.926 0.000 1.208 142 C CA -0.744 57.908 59.018 -0.608 0.000 1.619 142 C CB 0.631 28.032 27.740 -0.565 0.000 2.230 142 C HN 0.745 nan 8.230 nan 0.000 0.492 143 A N 2.075 124.440 122.820 -0.758 0.000 2.427 143 A HA 0.714 5.035 4.320 0.000 0.000 0.298 143 A C -1.368 175.958 177.584 -0.429 0.000 1.036 143 A CA -0.383 51.314 52.037 -0.566 0.000 0.701 143 A CB 0.889 19.630 19.000 -0.432 0.000 1.250 143 A HN 0.807 nan 8.150 nan 0.000 0.412 144 L N 2.417 123.460 121.223 -0.301 0.000 2.282 144 L HA 0.464 4.804 4.340 0.000 0.000 0.287 144 L C 0.461 177.256 176.870 -0.125 0.000 1.075 144 L CA 0.370 55.099 54.840 -0.184 0.000 0.839 144 L CB 0.817 42.810 42.059 -0.111 0.000 1.219 144 L HN 0.572 nan 8.230 nan 0.000 0.434 145 S N 4.755 120.458 115.700 0.004 0.000 2.485 145 S HA 0.364 4.835 4.470 0.000 0.000 0.312 145 S C 0.789 175.410 174.600 0.036 0.000 1.102 145 S CA -0.177 58.048 58.200 0.043 0.000 1.066 145 S CB -0.382 62.908 63.200 0.149 0.000 1.102 145 S HN 0.782 nan 8.310 nan 0.000 0.519 146 K N 1.312 121.675 120.400 -0.062 0.000 4.289 146 K HA -0.251 4.069 4.320 0.000 0.000 0.230 146 K C 1.083 177.660 176.600 -0.039 0.000 0.717 146 K CA 2.363 58.621 56.287 -0.048 0.000 0.703 146 K CB -1.657 30.876 32.500 0.054 0.000 0.779 146 K HN 0.680 nan 8.250 nan 0.000 0.801 147 T N -1.159 113.406 114.554 0.019 0.000 3.084 147 T HA 0.417 4.767 4.350 0.000 0.000 0.270 147 T C -0.089 174.631 174.700 0.034 0.000 1.008 147 T CA -0.188 61.933 62.100 0.034 0.000 0.900 147 T CB 0.475 69.375 68.868 0.054 0.000 1.084 147 T HN 0.118 nan 8.240 nan 0.000 0.538 148 V N 2.044 121.965 119.914 0.011 0.000 2.459 148 V HA 0.574 4.695 4.120 0.000 0.000 0.295 148 V C -0.878 175.104 176.094 -0.186 0.000 1.029 148 V CA -1.254 60.975 62.300 -0.119 0.000 0.874 148 V CB 1.370 33.102 31.823 -0.152 0.000 0.985 148 V HN 0.477 nan 8.190 nan 0.000 0.438 149 F N 5.267 124.842 119.950 -0.626 0.000 2.361 149 F HA 0.632 5.160 4.527 0.000 0.000 0.364 149 F C -0.628 174.785 175.800 -0.645 0.000 1.120 149 F CA -0.365 57.245 58.000 -0.649 0.000 1.102 149 F CB 0.470 38.727 39.000 -1.238 0.000 1.183 149 F HN 0.416 nan 8.300 nan 0.000 0.476 150 Y N 4.951 124.967 120.300 -0.474 0.000 2.496 150 Y HA 0.489 5.040 4.550 0.000 0.000 0.331 150 Y C -0.931 174.824 175.900 -0.241 0.000 1.140 150 Y CA -0.699 57.200 58.100 -0.335 0.000 1.166 150 Y CB 1.591 39.942 38.460 -0.181 0.000 1.249 150 Y HN 0.515 nan 8.280 nan 0.000 0.479 151 Y N -0.400 119.856 120.300 -0.074 0.000 2.433 151 Y HA 0.739 5.290 4.550 0.001 0.000 0.337 151 Y C -2.214 173.670 175.900 -0.026 0.000 1.026 151 Y CA -1.921 56.199 58.100 0.034 0.000 1.037 151 Y CB 0.630 39.207 38.460 0.194 0.000 1.245 151 Y HN 0.476 nan 8.280 nan 0.000 0.443 152 Y N 1.123 121.619 120.300 0.327 0.000 2.633 152 Y HA 0.644 5.195 4.550 0.000 0.000 0.339 152 Y C 1.321 177.408 175.900 0.312 0.000 1.045 152 Y CA -0.813 57.453 58.100 0.277 0.000 1.098 152 Y CB 1.983 40.605 38.460 0.271 0.000 1.296 152 Y HN 0.845 nan 8.280 nan 0.000 0.494 153 G N 0.151 109.213 108.800 0.437 0.000 2.433 153 G HA2 0.044 4.004 3.960 0.000 0.000 0.216 153 G HA3 0.044 4.004 3.960 0.000 0.000 0.216 153 G C 0.363 175.501 174.900 0.395 0.000 1.186 153 G CA 1.236 46.550 45.100 0.356 0.000 0.779 153 G HN 0.562 nan 8.290 nan 0.000 0.543 154 S N -0.818 115.067 115.700 0.308 0.000 2.618 154 S HA 0.352 4.822 4.470 0.000 0.000 0.277 154 S C 0.370 174.894 174.600 -0.126 0.000 1.138 154 S CA 0.398 58.731 58.200 0.222 0.000 0.844 154 S CB 1.834 65.126 63.200 0.154 0.000 1.127 154 S HN 0.198 nan 8.310 nan 0.000 0.474 155 D N 0.582 120.662 120.400 -0.533 0.000 2.392 155 D HA 0.000 4.641 4.640 0.000 0.000 0.228 155 D C 0.658 176.426 176.300 -0.886 0.000 1.003 155 D CA 0.677 53.825 54.000 -1.420 0.000 0.917 155 D CB -0.135 39.612 40.800 -1.756 0.000 0.890 155 D HN 0.563 nan 8.370 nan 0.000 0.532 156 K N -0.052 120.068 120.400 -0.467 0.000 2.438 156 K HA 0.127 4.447 4.320 0.000 0.000 0.205 156 K C -0.462 176.009 176.600 -0.216 0.000 1.033 156 K CA -0.553 55.537 56.287 -0.328 0.000 1.089 156 K CB 0.849 33.228 32.500 -0.201 0.000 0.857 156 K HN -0.036 nan 8.250 nan 0.000 0.522 157 D N 1.255 121.550 120.400 -0.175 0.000 2.378 157 D HA -0.021 4.620 4.640 0.000 0.000 0.238 157 D C 0.592 176.874 176.300 -0.030 0.000 1.180 157 D CA 0.482 54.472 54.000 -0.015 0.000 0.895 157 D CB 0.860 41.766 40.800 0.176 0.000 1.192 157 D HN -0.070 nan 8.370 nan 0.000 0.438 158 K N 0.053 120.478 120.400 0.041 0.000 2.374 158 K HA 0.110 4.430 4.320 0.000 0.000 0.196 158 K C 0.283 176.952 176.600 0.114 0.000 1.023 158 K CA 0.085 56.395 56.287 0.038 0.000 1.103 158 K CB 0.474 32.986 32.500 0.020 0.000 0.848 158 K HN 0.279 nan 8.250 nan 0.000 0.528 159 Q N 1.292 121.220 119.800 0.214 0.000 2.327 159 Q HA 0.051 4.391 4.340 0.000 0.000 0.265 159 Q C -1.441 174.658 176.000 0.165 0.000 0.993 159 Q CA -0.766 55.145 55.803 0.180 0.000 0.885 159 Q CB 1.405 30.193 28.738 0.084 0.000 1.379 159 Q HN 0.082 nan 8.270 nan 0.000 0.408 160 Q N 3.270 122.958 119.800 -0.187 0.000 2.392 160 Q HA 0.095 4.435 4.340 0.000 0.000 0.262 160 Q C -0.269 175.518 176.000 -0.355 0.000 1.003 160 Q CA 0.039 55.395 55.803 -0.746 0.000 0.888 160 Q CB 0.945 29.222 28.738 -0.769 0.000 1.260 160 Q HN 0.621 nan 8.270 nan 0.000 0.435 161 K N 0.860 121.064 120.400 -0.326 0.000 2.155 161 K HA 0.070 4.391 4.320 0.000 0.000 0.203 161 K C 0.836 177.245 176.600 -0.318 0.000 1.052 161 K CA 1.289 57.489 56.287 -0.145 0.000 0.948 161 K CB 0.021 32.591 32.500 0.116 0.000 0.728 161 K HN 0.846 nan 8.250 nan 0.000 0.448 162 G N 0.795 109.091 108.800 -0.839 0.000 2.430 162 G HA2 0.331 4.291 3.960 0.000 0.000 0.300 162 G HA3 0.331 4.291 3.960 0.000 0.000 0.300 162 G C -1.766 172.522 174.900 -1.019 0.000 1.330 162 G CA -0.582 44.062 45.100 -0.760 0.000 0.813 162 G HN 0.013 nan 8.290 nan 0.000 0.487 163 E N -1.510 118.394 120.200 -0.494 0.000 2.429 163 E HA 0.721 5.071 4.350 0.000 0.000 0.280 163 E C -1.839 174.689 176.600 -0.120 0.000 1.068 163 E CA -0.981 55.126 56.400 -0.488 0.000 0.837 163 E CB 2.022 31.174 29.700 -0.914 0.000 1.357 163 E HN 1.425 nan 8.360 nan 0.000 0.455 164 F N -1.342 118.492 119.950 -0.192 0.000 2.672 164 F HA 0.803 5.331 4.527 0.000 0.000 0.311 164 F C -1.102 174.687 175.800 -0.018 0.000 1.113 164 F CA -0.856 57.111 58.000 -0.056 0.000 0.996 164 F CB 0.939 39.911 39.000 -0.048 0.000 1.286 164 F HN 0.650 nan 8.300 nan 0.000 0.441 165 A N 2.547 125.527 122.820 0.268 0.000 2.407 165 A HA 0.551 4.871 4.320 0.000 0.000 0.248 165 A C 0.949 178.788 177.584 0.424 0.000 1.082 165 A CA -0.103 52.068 52.037 0.222 0.000 0.785 165 A CB 0.024 19.144 19.000 0.201 0.000 1.020 165 A HN 1.252 nan 8.150 nan 0.000 0.489 166 I N -1.308 119.451 120.570 0.314 0.000 3.728 166 I HA 0.107 4.277 4.170 0.000 0.000 0.307 166 I C -0.483 175.889 176.117 0.424 0.000 1.276 166 I CA -0.382 61.166 61.300 0.412 0.000 1.285 166 I CB -0.324 37.834 38.000 0.264 0.000 1.038 166 I HN 0.367 nan 8.210 nan 0.000 0.445 167 D N 3.771 124.342 120.400 0.285 0.000 3.061 167 D HA -0.023 4.617 4.640 0.000 0.000 0.226 167 D C 1.460 177.845 176.300 0.142 0.000 1.168 167 D CA 1.881 55.993 54.000 0.188 0.000 0.822 167 D CB 0.367 41.247 40.800 0.134 0.000 1.152 167 D HN 0.698 nan 8.370 nan 0.000 0.555 168 G N 1.866 110.725 108.800 0.098 0.000 2.175 168 G HA2 -0.302 3.658 3.960 0.000 0.000 0.244 168 G HA3 -0.302 3.658 3.960 0.000 0.000 0.244 168 G C 0.058 174.958 174.900 0.000 0.000 0.982 168 G CA -0.126 44.980 45.100 0.009 0.000 0.641 168 G HN 0.522 nan 8.290 nan 0.000 0.527 169 Y N 0.702 121.052 120.300 0.083 0.000 2.376 169 Y HA 0.619 5.169 4.550 0.001 0.000 0.325 169 Y C 0.574 176.527 175.900 0.088 0.000 1.199 169 Y CA -0.351 57.800 58.100 0.086 0.000 1.206 169 Y CB 1.431 39.967 38.460 0.127 0.000 1.229 169 Y HN 0.127 nan 8.280 nan 0.000 0.480 170 D N 0.127 120.696 120.400 0.281 0.000 2.467 170 D HA 0.568 5.208 4.640 0.000 0.000 0.245 170 D C -1.633 174.796 176.300 0.216 0.000 1.038 170 D CA -0.352 53.766 54.000 0.197 0.000 1.038 170 D CB 2.261 43.143 40.800 0.135 0.000 1.278 170 D HN 0.309 nan 8.370 nan 0.000 0.564 171 V N 1.081 121.102 119.914 0.177 0.000 2.817 171 V HA 0.675 4.796 4.120 0.000 0.000 0.303 171 V C -1.834 174.359 176.094 0.164 0.000 1.151 171 V CA -0.517 61.901 62.300 0.196 0.000 0.929 171 V CB 1.790 33.737 31.823 0.207 0.000 1.030 171 V HN 0.809 nan 8.190 nan 0.000 0.427 172 R N 5.780 126.395 120.500 0.190 0.000 2.680 172 R HA 0.626 4.966 4.340 0.000 0.000 0.269 172 R C -1.134 175.293 176.300 0.212 0.000 1.026 172 R CA -1.050 55.143 56.100 0.154 0.000 0.889 172 R CB 1.474 31.845 30.300 0.117 0.000 1.241 172 R HN 0.530 nan 8.270 nan 0.000 0.463 173 M N 2.071 121.774 119.600 0.170 0.000 2.250 173 M HA 0.088 4.568 4.480 0.000 0.000 0.337 173 M C -0.241 176.143 176.300 0.140 0.000 1.161 173 M CA 0.587 55.994 55.300 0.179 0.000 1.088 173 M CB -0.342 32.326 32.600 0.114 0.000 1.639 173 M HN 0.694 nan 8.290 nan 0.000 0.447 174 N N 2.744 121.525 118.700 0.135 0.000 2.621 174 N HA 0.133 4.873 4.740 0.000 0.000 0.271 174 N C -0.468 175.086 175.510 0.073 0.000 1.181 174 N CA -0.331 52.774 53.050 0.092 0.000 0.805 174 N CB 0.465 39.004 38.487 0.086 0.000 1.351 174 N HN 0.529 nan 8.380 nan 0.000 0.539 175 N N 1.059 119.793 118.700 0.055 0.000 2.362 175 N HA -0.047 4.693 4.740 0.000 0.000 0.204 175 N C 0.864 176.394 175.510 0.034 0.000 1.166 175 N CA 0.294 53.367 53.050 0.037 0.000 0.831 175 N CB -0.157 38.348 38.487 0.029 0.000 1.008 175 N HN 0.447 nan 8.380 nan 0.000 0.472 176 T N -3.044 111.536 114.554 0.043 0.000 3.060 176 T HA 0.203 4.553 4.350 0.000 0.000 0.249 176 T C 1.365 176.105 174.700 0.066 0.000 1.079 176 T CA -0.146 61.980 62.100 0.044 0.000 1.013 176 T CB -0.342 68.548 68.868 0.037 0.000 0.975 176 T HN 0.154 nan 8.240 nan 0.000 0.518 177 L N -0.376 120.901 121.223 0.089 0.000 2.492 177 L HA 0.340 4.680 4.340 0.000 0.000 0.223 177 L C 1.287 178.305 176.870 0.246 0.000 1.132 177 L CA 0.301 55.243 54.840 0.171 0.000 0.850 177 L CB -0.151 42.052 42.059 0.240 0.000 0.966 177 L HN 0.110 nan 8.230 nan 0.000 0.454 178 R N -0.908 119.666 120.500 0.122 0.000 2.888 178 R HA 0.330 4.671 4.340 0.000 0.000 0.266 178 R C 0.283 176.614 176.300 0.052 0.000 1.020 178 R CA -0.693 55.464 56.100 0.096 0.000 0.963 178 R CB 1.683 31.947 30.300 -0.060 0.000 1.197 178 R HN -0.173 nan 8.270 nan 0.000 0.481 179 K N 0.352 120.783 120.400 0.052 0.000 2.284 179 K HA -0.002 4.318 4.320 0.000 0.000 0.198 179 K C 0.296 176.903 176.600 0.011 0.000 1.048 179 K CA 0.444 56.750 56.287 0.033 0.000 0.987 179 K CB 0.199 32.725 32.500 0.043 0.000 0.800 179 K HN 0.611 nan 8.250 nan 0.000 0.486 180 D N -0.341 120.057 120.400 -0.003 0.000 2.356 180 D HA -0.038 4.602 4.640 0.000 0.000 0.258 180 D C 1.160 177.439 176.300 -0.034 0.000 1.279 180 D CA -0.063 53.925 54.000 -0.020 0.000 1.016 180 D CB 0.150 40.931 40.800 -0.031 0.000 1.107 180 D HN 0.022 nan 8.370 nan 0.000 0.544 181 G N -1.171 107.607 108.800 -0.037 0.000 2.650 181 G HA2 -0.170 3.790 3.960 0.000 0.000 0.214 181 G HA3 -0.170 3.790 3.960 0.000 0.000 0.214 181 G C 1.340 176.208 174.900 -0.053 0.000 1.136 181 G CA 0.027 45.106 45.100 -0.035 0.000 0.789 181 G HN 0.400 nan 8.290 nan 0.000 0.536 182 K N 0.790 121.138 120.400 -0.087 0.000 2.439 182 K HA 0.006 4.327 4.320 0.000 0.000 0.197 182 K C 2.404 178.924 176.600 -0.134 0.000 1.041 182 K CA 0.744 56.956 56.287 -0.126 0.000 0.970 182 K CB 0.068 32.449 32.500 -0.198 0.000 0.773 182 K HN 0.475 nan 8.250 nan 0.000 0.479 183 K N 1.298 121.638 120.400 -0.100 0.000 2.173 183 K HA -0.235 4.085 4.320 0.000 0.000 0.207 183 K C 1.152 177.733 176.600 -0.032 0.000 1.046 183 K CA 2.098 58.345 56.287 -0.067 0.000 0.929 183 K CB -0.349 32.135 32.500 -0.027 0.000 0.720 183 K HN 0.153 nan 8.250 nan 0.000 0.453 184 D N 0.576 120.962 120.400 -0.022 0.000 2.378 184 D HA -0.118 4.523 4.640 0.000 0.000 0.222 184 D C 0.796 177.106 176.300 0.017 0.000 0.980 184 D CA 0.539 54.541 54.000 0.002 0.000 0.907 184 D CB -0.464 40.337 40.800 0.002 0.000 0.899 184 D HN 0.365 nan 8.370 nan 0.000 0.527 185 C N 0.407 119.704 119.300 -0.004 0.000 2.884 185 C HA 0.377 4.838 4.460 0.000 0.000 0.287 185 C C 0.481 175.520 174.990 0.082 0.000 1.310 185 C CA -0.894 58.144 59.018 0.032 0.000 1.725 185 C CB -1.197 26.531 27.740 -0.020 0.000 2.060 185 C HN 0.351 nan 8.230 nan 0.000 0.618 186 C N 2.025 121.363 119.300 0.064 0.000 2.358 186 C HA 0.815 5.275 4.460 0.000 0.000 0.342 186 C C -0.173 174.957 174.990 0.233 0.000 1.234 186 C CA -0.435 58.610 59.018 0.044 0.000 1.969 186 C CB -0.612 27.107 27.740 -0.036 0.000 2.346 186 C HN 0.642 nan 8.230 nan 0.000 0.525 187 F N 0.894 120.902 119.950 0.095 0.000 2.685 187 F HA 0.836 5.363 4.527 0.000 0.000 0.315 187 F C -0.819 175.090 175.800 0.182 0.000 1.126 187 F CA -0.895 57.176 58.000 0.118 0.000 0.950 187 F CB 1.215 40.276 39.000 0.102 0.000 1.360 187 F HN 0.625 nan 8.300 nan 0.000 0.469 188 E N 1.118 121.480 120.200 0.270 0.000 2.408 188 E HA 0.665 5.015 4.350 0.000 0.000 0.275 188 E C -1.925 174.813 176.600 0.229 0.000 0.935 188 E CA -1.043 55.436 56.400 0.131 0.000 0.775 188 E CB 3.066 32.785 29.700 0.032 0.000 1.277 188 E HN 0.737 nan 8.360 nan 0.000 0.455 189 I N 1.852 122.500 120.570 0.131 0.000 2.382 189 I HA 0.419 4.590 4.170 0.000 0.000 0.286 189 I C -0.432 175.728 176.117 0.070 0.000 1.002 189 I CA -0.700 60.648 61.300 0.079 0.000 1.135 189 I CB 1.116 39.077 38.000 -0.066 0.000 1.288 189 I HN 0.759 nan 8.210 nan 0.000 0.448 190 C N 3.869 123.334 119.300 0.274 0.000 3.173 190 C HA 1.037 5.497 4.460 0.000 0.000 0.310 190 C C -0.532 174.618 174.990 0.267 0.000 1.306 190 C CA -0.638 58.545 59.018 0.275 0.000 1.426 190 C CB 1.172 28.975 27.740 0.105 0.000 1.800 190 C HN 0.996 nan 8.230 nan 0.000 0.470 191 A N 1.776 124.646 122.820 0.084 0.000 2.582 191 A HA 0.828 5.148 4.320 0.000 0.000 0.297 191 A C -2.485 175.050 177.584 -0.082 0.000 1.059 191 A CA -0.681 51.316 52.037 -0.065 0.000 0.705 191 A CB 0.558 19.380 19.000 -0.297 0.000 1.279 191 A HN 0.602 nan 8.150 nan 0.000 0.404 192 P HA -0.124 nan 4.420 nan 0.000 0.221 192 P C 0.299 177.558 177.300 -0.069 0.000 1.145 192 P CA 2.080 65.147 63.100 -0.056 0.000 0.795 192 P CB 0.104 31.778 31.700 -0.043 0.000 0.775 193 D N -2.389 117.955 120.400 -0.094 0.000 2.454 193 D HA 0.078 4.719 4.640 0.000 0.000 0.214 193 D C 0.499 176.737 176.300 -0.104 0.000 1.088 193 D CA 0.211 54.158 54.000 -0.089 0.000 0.855 193 D CB -0.313 40.435 40.800 -0.088 0.000 1.025 193 D HN 0.058 nan 8.370 nan 0.000 0.502 194 K N 0.394 120.703 120.400 -0.151 0.000 2.087 194 K HA 0.353 4.673 4.320 0.000 0.000 0.255 194 K C 0.061 176.608 176.600 -0.088 0.000 0.988 194 K CA -0.858 55.337 56.287 -0.153 0.000 0.915 194 K CB 1.556 33.807 32.500 -0.415 0.000 1.043 194 K HN -0.141 nan 8.250 nan 0.000 0.457 195 R N 1.984 122.442 120.500 -0.070 0.000 2.502 195 R HA 0.008 4.348 4.340 0.000 0.000 0.292 195 R C -0.354 175.768 176.300 -0.298 0.000 0.998 195 R CA 0.112 56.078 56.100 -0.222 0.000 1.056 195 R CB 0.007 30.128 30.300 -0.298 0.000 0.939 195 R HN 0.549 nan 8.270 nan 0.000 0.411 196 I N 4.766 125.117 120.570 -0.366 0.000 2.441 196 I HA 0.128 4.299 4.170 0.000 0.000 0.287 196 I C -1.103 174.587 176.117 -0.713 0.000 1.049 196 I CA -0.279 60.821 61.300 -0.333 0.000 1.381 196 I CB 0.414 38.288 38.000 -0.209 0.000 1.409 196 I HN 0.554 nan 8.210 nan 0.000 0.523 197 Y N 6.244 126.276 120.300 -0.445 0.000 2.335 197 Y HA 0.473 5.024 4.550 0.000 0.000 0.338 197 Y C -0.280 175.201 175.900 -0.698 0.000 0.977 197 Y CA -0.535 57.177 58.100 -0.647 0.000 1.114 197 Y CB 1.482 39.506 38.460 -0.727 0.000 1.182 197 Y HN 0.458 nan 8.280 nan 0.000 0.463 198 Q N 3.583 122.890 119.800 -0.822 0.000 2.365 198 Q HA 0.638 4.978 4.340 0.000 0.000 0.269 198 Q C -1.629 173.820 176.000 -0.919 0.000 1.061 198 Q CA -0.852 54.555 55.803 -0.661 0.000 0.816 198 Q CB 2.783 31.320 28.738 -0.335 0.000 1.325 198 Q HN 0.581 nan 8.270 nan 0.000 0.446 199 F N -0.504 119.264 119.950 -0.303 0.000 2.629 199 F HA 0.538 5.066 4.527 0.000 0.000 0.316 199 F C -0.148 175.424 175.800 -0.380 0.000 1.081 199 F CA -0.796 57.002 58.000 -0.338 0.000 0.954 199 F CB 2.481 40.891 39.000 -0.984 0.000 1.337 199 F HN 0.240 nan 8.300 nan 0.000 0.474 200 T N 1.242 115.704 114.554 -0.154 0.000 2.824 200 T HA 0.743 5.093 4.350 0.000 0.000 0.282 200 T C -0.217 174.436 174.700 -0.078 0.000 0.993 200 T CA -0.574 61.358 62.100 -0.279 0.000 0.967 200 T CB 1.632 70.126 68.868 -0.624 0.000 0.960 200 T HN 0.766 nan 8.240 nan 0.000 0.441 201 A N 1.919 124.769 122.820 0.050 0.000 2.517 201 A HA 0.887 5.207 4.320 0.000 0.000 0.280 201 A C 1.571 179.190 177.584 0.058 0.000 1.353 201 A CA 0.011 52.116 52.037 0.114 0.000 0.907 201 A CB -0.232 18.916 19.000 0.246 0.000 1.495 201 A HN 0.916 nan 8.150 nan 0.000 0.506 202 A N -1.158 121.718 122.820 0.094 0.000 2.081 202 A HA 0.468 4.788 4.320 0.000 0.000 0.214 202 A C 0.930 178.539 177.584 0.041 0.000 1.158 202 A CA 1.434 53.508 52.037 0.062 0.000 0.724 202 A CB -0.566 18.490 19.000 0.093 0.000 0.826 202 A HN 2.063 nan 8.150 nan 0.000 0.463 203 S N -3.452 112.281 115.700 0.055 0.000 2.578 203 S HA 0.448 4.918 4.470 0.000 0.000 0.272 203 S C -2.916 171.713 174.600 0.049 0.000 1.145 203 S CA -0.590 57.633 58.200 0.038 0.000 0.835 203 S CB 0.945 64.167 63.200 0.036 0.000 1.104 203 S HN -0.133 nan 8.310 nan 0.000 0.458 204 P HA -0.103 nan 4.420 nan 0.000 0.217 204 P C 1.288 178.609 177.300 0.035 0.000 1.148 204 P CA 1.438 64.560 63.100 0.036 0.000 0.828 204 P CB 0.043 31.755 31.700 0.021 0.000 0.783 205 K N -0.078 120.338 120.400 0.027 0.000 2.103 205 K HA -0.176 4.144 4.320 0.000 0.000 0.204 205 K C 1.842 178.455 176.600 0.021 0.000 1.052 205 K CA 1.699 57.993 56.287 0.012 0.000 0.945 205 K CB -0.499 32.004 32.500 0.005 0.000 0.722 205 K HN -0.088 nan 8.250 nan 0.000 0.443 206 D N 0.298 120.735 120.400 0.062 0.000 2.123 206 D HA -0.059 4.582 4.640 0.000 0.000 0.200 206 D C 1.791 178.203 176.300 0.188 0.000 0.976 206 D CA 1.424 55.499 54.000 0.124 0.000 0.831 206 D CB -0.044 40.856 40.800 0.166 0.000 0.974 206 D HN 0.310 nan 8.370 nan 0.000 0.469 207 A N 0.665 123.572 122.820 0.146 0.000 1.908 207 A HA -0.177 4.144 4.320 0.000 0.000 0.218 207 A C 2.119 179.630 177.584 -0.122 0.000 1.181 207 A CA 1.489 53.569 52.037 0.073 0.000 0.627 207 A CB -0.592 18.532 19.000 0.207 0.000 0.818 207 A HN 0.203 nan 8.150 nan 0.000 0.445 208 E N -0.110 120.066 120.200 -0.041 0.000 2.204 208 E HA -0.144 4.206 4.350 0.000 0.000 0.194 208 E C 1.893 178.433 176.600 -0.099 0.000 0.989 208 E CA 0.984 57.343 56.400 -0.069 0.000 0.824 208 E CB -0.217 29.462 29.700 -0.034 0.000 0.756 208 E HN 0.741 nan 8.360 nan 0.000 0.477 209 E N -0.569 119.576 120.200 -0.092 0.000 2.051 209 E HA -0.134 4.216 4.350 0.000 0.000 0.189 209 E C 1.962 178.435 176.600 -0.212 0.000 0.979 209 E CA 0.437 56.746 56.400 -0.152 0.000 0.803 209 E CB -0.179 29.410 29.700 -0.184 0.000 0.761 209 E HN 0.294 nan 8.360 nan 0.000 0.451 210 W N 0.842 121.960 121.300 -0.304 0.000 2.318 210 W HA -0.233 4.427 4.660 0.000 0.000 0.313 210 W C 2.327 178.592 176.519 -0.423 0.000 1.221 210 W CA 0.812 57.914 57.345 -0.405 0.000 1.266 210 W CB -0.562 28.476 29.460 -0.704 0.000 1.150 210 W HN -0.074 nan 8.180 nan 0.000 0.496 211 V N -0.348 119.403 119.914 -0.272 0.000 2.270 211 V HA -0.336 3.784 4.120 0.000 0.000 0.245 211 V C 2.231 178.297 176.094 -0.046 0.000 1.043 211 V CA 2.250 64.445 62.300 -0.175 0.000 1.014 211 V CB -1.025 30.696 31.823 -0.169 0.000 0.645 211 V HN 0.223 nan 8.190 nan 0.000 0.447 212 Q N -0.468 119.292 119.800 -0.066 0.000 2.096 212 Q HA -0.368 3.973 4.340 0.000 0.000 0.208 212 Q C 2.322 178.323 176.000 0.002 0.000 0.993 212 Q CA 2.731 58.507 55.803 -0.046 0.000 0.862 212 Q CB -0.141 28.540 28.738 -0.094 0.000 0.915 212 Q HN 0.646 nan 8.270 nan 0.000 0.416 213 Q N 0.123 119.900 119.800 -0.038 0.000 2.046 213 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 213 Q C 1.980 178.020 176.000 0.066 0.000 0.975 213 Q CA 1.504 57.310 55.803 0.004 0.000 0.836 213 Q CB -0.308 28.336 28.738 -0.155 0.000 0.896 213 Q HN 0.518 nan 8.270 nan 0.000 0.428 214 L N 0.210 121.481 121.223 0.080 0.000 2.127 214 L HA -0.213 4.127 4.340 0.000 0.000 0.211 214 L C 2.448 179.392 176.870 0.123 0.000 1.089 214 L CA 1.534 56.452 54.840 0.130 0.000 0.757 214 L CB -0.352 41.820 42.059 0.189 0.000 0.899 214 L HN 0.178 nan 8.230 nan 0.000 0.434 215 K N -0.932 119.540 120.400 0.120 0.000 2.103 215 K HA -0.154 4.166 4.320 0.000 0.000 0.204 215 K C 2.049 178.754 176.600 0.174 0.000 1.052 215 K CA 1.035 57.399 56.287 0.129 0.000 0.945 215 K CB -0.119 32.444 32.500 0.105 0.000 0.722 215 K HN 0.099 nan 8.250 nan 0.000 0.443 216 F N 1.373 121.323 119.950 -0.001 0.000 2.365 216 F HA -0.046 4.481 4.527 0.001 0.000 0.300 216 F C 1.513 177.314 175.800 0.002 0.000 1.090 216 F CA 0.962 58.958 58.000 -0.007 0.000 1.408 216 F CB 0.030 39.013 39.000 -0.029 0.000 1.060 216 F HN -0.068 nan 8.300 nan 0.000 0.534 217 I N -0.920 119.650 120.570 0.001 0.000 3.228 217 I HA -0.123 4.047 4.170 0.000 0.000 0.279 217 I C 1.959 178.076 176.117 -0.000 0.000 1.221 217 I CA 0.321 61.578 61.300 -0.072 0.000 1.458 217 I CB -0.109 37.863 38.000 -0.046 0.000 1.105 217 I HN 0.031 nan 8.210 nan 0.000 0.445 218 L N 0.613 121.871 121.223 0.057 0.000 2.465 218 L HA -0.077 4.263 4.340 0.000 0.000 0.224 218 L C 1.399 178.303 176.870 0.056 0.000 1.145 218 L CA 0.280 55.165 54.840 0.075 0.000 0.834 218 L CB -0.253 41.872 42.059 0.111 0.000 0.944 218 L HN 0.306 nan 8.230 nan 0.000 0.451 219 Q N 0.000 119.825 119.800 0.041 0.000 2.315 219 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 219 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 219 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481