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_D 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 0.000 176.119 176.000 0.199 0.000 1.003 105 Q CA 0.000 55.849 55.803 0.077 0.000 1.022 105 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 106 F N 1.435 121.435 119.950 0.083 0.000 2.532 106 F HA 0.374 4.898 4.527 -0.004 0.000 0.276 106 F C -1.477 174.373 175.800 0.083 0.000 0.911 106 F CA 0.060 58.103 58.000 0.073 0.000 1.196 106 F CB -0.917 38.118 39.000 0.059 0.000 1.087 106 F HN -0.127 nan 8.300 nan 0.000 0.775 107 P HA 0.007 nan 4.420 nan 0.000 0.263 107 P C -2.561 174.786 177.300 0.078 0.000 1.162 107 P CA -0.297 62.823 63.100 0.034 0.000 0.758 107 P CB -0.416 31.317 31.700 0.054 0.000 0.773 108 P HA 0.181 nan 4.420 nan 0.000 0.262 108 P C -0.274 177.045 177.300 0.031 0.000 1.182 108 P CA 0.555 63.677 63.100 0.037 0.000 0.761 108 P CB 0.350 32.057 31.700 0.012 0.000 0.795 109 I N 1.175 121.770 120.570 0.042 0.000 2.731 109 I HA 0.512 4.679 4.170 -0.004 0.000 0.289 109 I C -0.870 175.287 176.117 0.067 0.000 1.399 109 I CA -0.962 60.342 61.300 0.007 0.000 1.048 109 I CB 1.714 39.674 38.000 -0.066 0.000 1.345 109 I HN 0.355 nan 8.210 nan 0.000 0.425 110 A N 4.756 127.580 122.820 0.008 0.000 2.406 110 A HA 0.556 4.873 4.320 -0.004 0.000 0.243 110 A C 1.332 178.802 177.584 -0.190 0.000 1.082 110 A CA 0.552 52.562 52.037 -0.045 0.000 0.786 110 A CB 0.718 19.661 19.000 -0.095 0.000 1.029 110 A HN 1.168 nan 8.150 nan 0.000 0.495 111 A N 0.241 122.724 122.820 -0.561 0.000 1.940 111 A HA -0.182 4.135 4.320 -0.004 0.000 0.219 111 A C 1.919 179.271 177.584 -0.387 0.000 1.176 111 A CA 2.189 53.747 52.037 -0.799 0.000 0.631 111 A CB -0.492 17.760 19.000 -1.246 0.000 0.814 111 A HN 0.842 nan 8.150 nan 0.000 0.446 112 Q N -0.540 119.057 119.800 -0.339 0.000 2.436 112 Q HA -0.052 4.285 4.340 -0.004 0.000 0.209 112 Q C 0.459 176.378 176.000 -0.135 0.000 0.965 112 Q CA 1.162 56.829 55.803 -0.226 0.000 0.910 112 Q CB 0.107 28.726 28.738 -0.199 0.000 0.980 112 Q HN 0.598 nan 8.270 nan 0.000 0.491 113 D N -1.150 119.174 120.400 -0.127 0.000 2.369 113 D HA 0.091 4.728 4.640 -0.004 0.000 0.211 113 D C -0.373 175.883 176.300 -0.073 0.000 1.077 113 D CA 0.041 53.991 54.000 -0.083 0.000 0.842 113 D CB 0.332 41.089 40.800 -0.071 0.000 0.947 113 D HN 0.215 nan 8.370 nan 0.000 0.509 114 L N 3.260 124.429 121.223 -0.089 0.000 2.462 114 L HA 0.169 4.507 4.340 -0.004 0.000 0.272 114 L C -1.815 175.049 176.870 -0.009 0.000 1.166 114 L CA -1.209 53.581 54.840 -0.083 0.000 0.880 114 L CB -0.010 41.992 42.059 -0.095 0.000 1.142 114 L HN -0.178 nan 8.230 nan 0.000 0.473 115 P HA 0.058 nan 4.420 nan 0.000 0.278 115 P C -0.025 177.391 177.300 0.193 0.000 1.238 115 P CA -0.444 62.714 63.100 0.096 0.000 0.794 115 P CB 0.673 32.431 31.700 0.095 0.000 0.955 116 F N 0.540 120.487 119.950 -0.004 0.000 3.027 116 F HA -0.204 4.320 4.527 -0.005 0.000 0.276 116 F C -0.292 175.501 175.800 -0.012 0.000 0.967 116 F CA 0.276 58.273 58.000 -0.004 0.000 0.929 116 F CB -1.527 37.476 39.000 0.006 0.000 0.873 116 F HN 0.030 nan 8.300 nan 0.000 0.787 117 V N 3.568 123.417 119.914 -0.109 0.000 2.425 117 V HA -0.089 4.028 4.120 -0.004 0.000 0.276 117 V C 1.635 177.560 176.094 -0.281 0.000 1.017 117 V CA 1.011 63.227 62.300 -0.140 0.000 1.062 117 V CB 0.567 32.339 31.823 -0.084 0.000 0.997 117 V HN 0.469 nan 8.190 nan 0.000 0.476 118 I N 3.991 124.404 120.570 -0.261 0.000 2.333 118 I HA 0.054 4.221 4.170 -0.004 0.000 0.246 118 I C 1.226 177.160 176.117 -0.305 0.000 1.106 118 I CA 1.150 62.273 61.300 -0.295 0.000 1.411 118 I CB 0.098 37.995 38.000 -0.172 0.000 1.082 118 I HN 0.514 nan 8.210 nan 0.000 0.420 119 K N 0.125 120.316 120.400 -0.349 0.000 2.556 119 K HA 0.726 5.043 4.320 -0.004 0.000 0.274 119 K C -1.939 174.361 176.600 -0.501 0.000 0.966 119 K CA -0.613 55.369 56.287 -0.508 0.000 0.865 119 K CB 2.553 34.559 32.500 -0.823 0.000 1.444 119 K HN 0.001 nan 8.250 nan 0.000 0.433 120 A N 0.636 123.165 122.820 -0.485 0.000 2.586 120 A HA 0.840 5.157 4.320 -0.004 0.000 0.291 120 A C -1.155 176.259 177.584 -0.282 0.000 1.062 120 A CA -0.168 51.594 52.037 -0.457 0.000 0.666 120 A CB 1.556 20.144 19.000 -0.687 0.000 1.281 120 A HN 0.997 nan 8.150 nan 0.000 0.421 121 G N -1.147 107.388 108.800 -0.443 0.000 2.358 121 G HA2 0.510 4.468 3.960 -0.004 0.000 0.301 121 G HA3 0.510 4.468 3.960 -0.004 0.000 0.301 121 G C -1.561 173.210 174.900 -0.215 0.000 1.539 121 G CA -0.806 44.241 45.100 -0.087 0.000 0.893 121 G HN 0.932 nan 8.290 nan 0.000 0.636 122 Y N -0.260 120.112 120.300 0.120 0.000 2.411 122 Y HA 0.631 5.179 4.550 -0.005 0.000 0.333 122 Y C 1.155 177.080 175.900 0.041 0.000 1.186 122 Y CA 0.229 58.407 58.100 0.130 0.000 1.381 122 Y CB 0.944 39.525 38.460 0.201 0.000 1.273 122 Y HN 0.436 nan 8.280 nan 0.000 0.546 123 L N 1.920 123.237 121.223 0.156 0.000 2.403 123 L HA 0.462 4.799 4.340 -0.004 0.000 0.253 123 L C -0.940 176.025 176.870 0.158 0.000 1.045 123 L CA -1.161 53.711 54.840 0.053 0.000 0.845 123 L CB 2.447 44.380 42.059 -0.210 0.000 1.447 123 L HN 0.481 nan 8.230 nan 0.000 0.411 124 E N 1.502 121.791 120.200 0.148 0.000 2.156 124 E HA 0.314 4.661 4.350 -0.004 0.000 0.279 124 E C -1.102 175.726 176.600 0.380 0.000 0.965 124 E CA -0.595 55.946 56.400 0.234 0.000 0.789 124 E CB 2.348 32.159 29.700 0.185 0.000 1.098 124 E HN 0.261 nan 8.360 nan 0.000 0.397 125 K N 3.260 123.840 120.400 0.301 0.000 2.164 125 K HA 0.305 4.622 4.320 -0.004 0.000 0.258 125 K C -0.485 176.044 176.600 -0.117 0.000 0.951 125 K CA -0.733 55.609 56.287 0.092 0.000 0.844 125 K CB 1.462 33.978 32.500 0.027 0.000 1.099 125 K HN 0.331 nan 8.250 nan 0.000 0.435 126 R N 3.504 123.718 120.500 -0.478 0.000 2.340 126 R HA 0.159 4.496 4.340 -0.004 0.000 0.300 126 R C -0.147 175.879 176.300 -0.456 0.000 1.069 126 R CA -0.363 55.243 56.100 -0.824 0.000 0.984 126 R CB 0.763 30.226 30.300 -1.395 0.000 1.003 126 R HN 0.646 nan 8.270 nan 0.000 0.459 127 R N 2.232 122.553 120.500 -0.299 0.000 2.679 127 R HA 0.003 4.340 4.340 -0.004 0.000 0.269 127 R C 1.081 177.322 176.300 -0.098 0.000 1.076 127 R CA -0.335 55.713 56.100 -0.086 0.000 1.160 127 R CB 0.783 31.171 30.300 0.147 0.000 1.054 127 R HN 0.481 nan 8.270 nan 0.000 0.507 128 K N 1.342 121.703 120.400 -0.065 0.000 2.021 128 K HA -0.048 4.269 4.320 -0.004 0.000 0.205 128 K C 0.179 176.730 176.600 -0.082 0.000 1.047 128 K CA 1.581 57.806 56.287 -0.103 0.000 0.943 128 K CB -0.039 32.407 32.500 -0.090 0.000 0.725 128 K HN 0.533 nan 8.250 nan 0.000 0.439 129 D N -1.311 119.061 120.400 -0.046 0.000 2.511 129 D HA 0.060 4.698 4.640 -0.004 0.000 0.283 129 D C 1.237 177.477 176.300 -0.100 0.000 1.198 129 D CA 0.008 53.986 54.000 -0.037 0.000 1.097 129 D CB 0.457 41.249 40.800 -0.012 0.000 1.160 129 D HN 0.239 nan 8.370 nan 0.000 0.589 130 H N -1.812 117.019 119.070 -0.398 0.000 2.740 130 H HA 0.310 4.864 4.556 -0.004 0.000 0.265 130 H C 0.248 174.965 175.328 -1.018 0.000 0.978 130 H CA -0.011 55.593 56.048 -0.740 0.000 1.198 130 H CB -0.282 29.216 29.762 -0.439 0.000 1.467 130 H HN -0.034 nan 8.280 nan 0.000 0.511 131 S N 2.456 117.743 115.700 -0.688 0.000 2.767 131 S HA 0.159 4.626 4.470 -0.004 0.000 0.253 131 S C -0.204 174.226 174.600 -0.283 0.000 1.082 131 S CA -0.625 57.265 58.200 -0.516 0.000 1.148 131 S CB -1.453 61.525 63.200 -0.370 0.000 0.808 131 S HN 0.316 nan 8.310 nan 0.000 0.466 132 F N 0.688 120.587 119.950 -0.084 0.000 2.496 132 F HA 0.517 5.041 4.527 -0.004 0.000 0.344 132 F C 0.131 175.894 175.800 -0.063 0.000 1.155 132 F CA -1.772 56.193 58.000 -0.058 0.000 1.302 132 F CB 0.052 39.025 39.000 -0.046 0.000 1.159 132 F HN 0.007 nan 8.300 nan 0.000 0.595 133 L N 1.667 122.999 121.223 0.183 0.000 2.352 133 L HA 0.881 5.219 4.340 -0.004 0.000 0.269 133 L C 0.195 177.119 176.870 0.089 0.000 1.034 133 L CA 0.351 55.259 54.840 0.113 0.000 0.806 133 L CB 1.109 43.197 42.059 0.049 0.000 1.244 133 L HN 1.189 nan 8.230 nan 0.000 0.447 134 G N 1.496 110.280 108.800 -0.026 0.000 2.566 134 G HA2 -0.126 3.832 3.960 -0.004 0.000 0.599 134 G HA3 -0.126 3.832 3.960 -0.004 0.000 0.599 134 G C -0.922 173.782 174.900 -0.326 0.000 1.292 134 G CA -0.550 44.524 45.100 -0.044 0.000 0.922 134 G HN 0.556 nan 8.290 nan 0.000 0.514 135 F N 0.591 120.366 119.950 -0.291 0.000 2.370 135 F HA 0.520 5.045 4.527 -0.005 0.000 0.319 135 F C 1.879 177.183 175.800 -0.826 0.000 1.129 135 F CA 0.433 58.194 58.000 -0.398 0.000 1.109 135 F CB 1.523 40.435 39.000 -0.146 0.000 1.262 135 F HN 0.881 nan 8.300 nan 0.000 0.534 136 E N 1.461 121.199 120.200 -0.769 0.000 2.058 136 E HA -0.188 4.160 4.350 -0.004 0.000 0.194 136 E C -0.417 175.894 176.600 -0.481 0.000 0.997 136 E CA 1.306 57.221 56.400 -0.809 0.000 0.801 136 E CB 0.012 29.553 29.700 -0.265 0.000 0.746 136 E HN 0.492 nan 8.360 nan 0.000 0.450 137 W N 1.550 122.790 121.300 -0.100 0.000 2.314 137 W HA 0.365 5.022 4.660 -0.004 0.000 0.310 137 W C -0.650 175.846 176.519 -0.037 0.000 1.075 137 W CA -0.684 56.624 57.345 -0.063 0.000 1.253 137 W CB 1.108 30.531 29.460 -0.060 0.000 1.238 137 W HN -0.019 nan 8.180 nan 0.000 0.440 138 Q N 2.556 122.446 119.800 0.150 0.000 2.282 138 Q HA 0.271 4.608 4.340 -0.004 0.000 0.260 138 Q C -0.078 176.011 176.000 0.149 0.000 0.964 138 Q CA -1.159 54.719 55.803 0.125 0.000 0.880 138 Q CB 2.223 31.024 28.738 0.105 0.000 1.286 138 Q HN 0.284 nan 8.270 nan 0.000 0.445 139 K N 2.696 123.164 120.400 0.113 0.000 2.451 139 K HA 0.063 4.380 4.320 -0.004 0.000 0.280 139 K C -0.646 176.120 176.600 0.276 0.000 1.020 139 K CA 0.310 56.693 56.287 0.159 0.000 1.008 139 K CB 0.451 32.987 32.500 0.059 0.000 0.917 139 K HN 0.433 nan 8.250 nan 0.000 0.478 140 R N 3.693 124.415 120.500 0.370 0.000 2.604 140 R HA 0.131 4.468 4.340 -0.004 0.000 0.281 140 R C -1.404 175.178 176.300 0.470 0.000 1.020 140 R CA -0.790 55.570 56.100 0.432 0.000 0.899 140 R CB 0.881 31.404 30.300 0.372 0.000 1.205 140 R HN 0.642 nan 8.270 nan 0.000 0.450 141 W N 3.199 124.638 121.300 0.230 0.000 2.311 141 W HA 0.339 4.996 4.660 -0.004 0.000 0.310 141 W C -0.614 175.971 176.519 0.111 0.000 1.274 141 W CA 0.194 57.481 57.345 -0.097 0.000 1.215 141 W CB 0.749 30.021 29.460 -0.313 0.000 1.227 141 W HN 0.413 nan 8.180 nan 0.000 0.523 142 C N 5.206 124.172 119.300 -0.557 0.000 2.498 142 C HA 0.902 5.360 4.460 -0.004 0.000 0.316 142 C C -0.066 174.462 174.990 -0.769 0.000 1.209 142 C CA -0.651 58.063 59.018 -0.507 0.000 1.518 142 C CB 0.463 27.901 27.740 -0.505 0.000 2.147 142 C HN 0.733 nan 8.230 nan 0.000 0.483 143 A N 2.721 125.139 122.820 -0.670 0.000 2.427 143 A HA 0.748 5.066 4.320 -0.004 0.000 0.298 143 A C -1.375 175.978 177.584 -0.385 0.000 1.036 143 A CA -0.378 51.357 52.037 -0.503 0.000 0.701 143 A CB 1.003 19.818 19.000 -0.307 0.000 1.250 143 A HN 0.880 nan 8.150 nan 0.000 0.412 144 L N 3.257 124.322 121.223 -0.263 0.000 2.283 144 L HA 0.547 4.884 4.340 -0.004 0.000 0.281 144 L C -0.014 176.844 176.870 -0.019 0.000 1.033 144 L CA 0.081 54.841 54.840 -0.134 0.000 0.848 144 L CB 0.940 42.975 42.059 -0.039 0.000 1.226 144 L HN 0.539 nan 8.230 nan 0.000 0.429 145 S N 4.368 120.129 115.700 0.102 0.000 2.404 145 S HA 0.555 5.023 4.470 -0.004 0.000 0.309 145 S C 0.321 175.050 174.600 0.216 0.000 1.076 145 S CA -0.716 57.590 58.200 0.177 0.000 1.095 145 S CB 0.892 64.218 63.200 0.209 0.000 0.972 145 S HN 0.762 nan 8.310 nan 0.000 0.484 146 K N 0.984 121.550 120.400 0.276 0.000 3.807 146 K HA -0.261 4.056 4.320 -0.004 0.000 0.199 146 K C 0.871 177.578 176.600 0.180 0.000 0.845 146 K CA 1.885 58.339 56.287 0.279 0.000 0.580 146 K CB -2.038 30.563 32.500 0.168 0.000 0.757 146 K HN 0.832 nan 8.250 nan 0.000 0.744 147 T N -0.918 113.714 114.554 0.130 0.000 3.200 147 T HA 0.446 4.793 4.350 -0.004 0.000 0.284 147 T C -0.070 174.668 174.700 0.063 0.000 1.009 147 T CA -0.395 61.770 62.100 0.108 0.000 0.907 147 T CB 0.314 69.248 68.868 0.110 0.000 1.120 147 T HN 0.162 nan 8.240 nan 0.000 0.534 148 V N 1.999 121.928 119.914 0.025 0.000 2.435 148 V HA 0.562 4.679 4.120 -0.004 0.000 0.290 148 V C -0.717 175.221 176.094 -0.260 0.000 1.030 148 V CA -1.277 60.934 62.300 -0.148 0.000 0.881 148 V CB 1.288 32.987 31.823 -0.206 0.000 0.983 148 V HN 0.524 nan 8.190 nan 0.000 0.445 149 F N 5.323 124.851 119.950 -0.705 0.000 2.385 149 F HA 0.624 5.148 4.527 -0.004 0.000 0.360 149 F C -0.669 174.675 175.800 -0.760 0.000 1.122 149 F CA -0.434 57.128 58.000 -0.730 0.000 1.090 149 F CB 0.549 38.794 39.000 -1.258 0.000 1.150 149 F HN 0.429 nan 8.300 nan 0.000 0.472 150 Y N 5.482 125.504 120.300 -0.464 0.000 2.361 150 Y HA 0.400 4.947 4.550 -0.004 0.000 0.332 150 Y C -0.831 174.931 175.900 -0.231 0.000 1.101 150 Y CA -0.706 57.206 58.100 -0.313 0.000 1.137 150 Y CB 1.186 39.585 38.460 -0.101 0.000 1.207 150 Y HN 0.532 nan 8.280 nan 0.000 0.463 151 Y N 0.311 120.588 120.300 -0.039 0.000 2.391 151 Y HA 0.769 5.316 4.550 -0.005 0.000 0.341 151 Y C -1.846 173.982 175.900 -0.119 0.000 0.965 151 Y CA -1.921 56.209 58.100 0.051 0.000 1.067 151 Y CB 0.788 39.389 38.460 0.234 0.000 1.199 151 Y HN 0.460 nan 8.280 nan 0.000 0.450 152 Y N 0.789 121.317 120.300 0.380 0.000 2.602 152 Y HA 0.582 5.129 4.550 -0.004 0.000 0.342 152 Y C 1.402 177.501 175.900 0.332 0.000 1.029 152 Y CA -0.865 57.423 58.100 0.314 0.000 1.080 152 Y CB 2.009 40.642 38.460 0.290 0.000 1.284 152 Y HN 0.845 nan 8.280 nan 0.000 0.485 153 G N 0.295 109.350 108.800 0.425 0.000 2.442 153 G HA2 0.041 3.998 3.960 -0.004 0.000 0.219 153 G HA3 0.041 3.998 3.960 -0.004 0.000 0.219 153 G C 0.200 175.339 174.900 0.397 0.000 1.141 153 G CA 1.267 46.573 45.100 0.343 0.000 0.763 153 G HN 0.637 nan 8.290 nan 0.000 0.554 154 S N -1.141 114.780 115.700 0.368 0.000 2.565 154 S HA 0.324 4.791 4.470 -0.004 0.000 0.269 154 S C 0.169 174.681 174.600 -0.147 0.000 1.153 154 S CA 0.328 58.681 58.200 0.255 0.000 0.835 154 S CB 1.508 64.797 63.200 0.149 0.000 1.122 154 S HN 0.138 nan 8.310 nan 0.000 0.462 155 D N 0.445 120.443 120.400 -0.671 0.000 2.403 155 D HA -0.045 4.592 4.640 -0.004 0.000 0.227 155 D C 0.617 176.403 176.300 -0.858 0.000 0.995 155 D CA 0.777 53.846 54.000 -1.553 0.000 0.928 155 D CB -0.204 39.357 40.800 -2.065 0.000 0.887 155 D HN 0.644 nan 8.370 nan 0.000 0.529 156 K N -0.284 119.849 120.400 -0.444 0.000 2.536 156 K HA 0.143 4.460 4.320 -0.004 0.000 0.203 156 K C -0.545 175.942 176.600 -0.189 0.000 1.063 156 K CA -0.602 55.504 56.287 -0.300 0.000 1.063 156 K CB 0.829 33.214 32.500 -0.193 0.000 0.843 156 K HN -0.050 nan 8.250 nan 0.000 0.521 157 D N 1.275 121.572 120.400 -0.172 0.000 2.382 157 D HA 0.064 4.701 4.640 -0.004 0.000 0.240 157 D C 0.931 177.219 176.300 -0.021 0.000 1.146 157 D CA 0.362 54.360 54.000 -0.004 0.000 0.897 157 D CB 1.047 41.972 40.800 0.208 0.000 1.197 157 D HN -0.123 nan 8.370 nan 0.000 0.432 158 K N 0.154 120.586 120.400 0.053 0.000 2.242 158 K HA 0.024 4.341 4.320 -0.004 0.000 0.200 158 K C 0.472 177.133 176.600 0.101 0.000 1.050 158 K CA 0.321 56.630 56.287 0.037 0.000 0.981 158 K CB 0.401 32.916 32.500 0.026 0.000 0.795 158 K HN 0.418 nan 8.250 nan 0.000 0.477 159 Q N 1.204 121.106 119.800 0.170 0.000 2.394 159 Q HA 0.074 4.412 4.340 -0.004 0.000 0.273 159 Q C -1.184 174.953 176.000 0.227 0.000 1.089 159 Q CA -0.879 55.030 55.803 0.177 0.000 0.812 159 Q CB 1.638 30.432 28.738 0.094 0.000 1.353 159 Q HN -0.048 nan 8.270 nan 0.000 0.438 160 Q N 2.682 122.479 119.800 -0.005 0.000 2.354 160 Q HA 0.143 4.481 4.340 -0.004 0.000 0.244 160 Q C -0.331 175.532 176.000 -0.229 0.000 0.969 160 Q CA -0.239 55.239 55.803 -0.541 0.000 0.885 160 Q CB 0.959 29.231 28.738 -0.776 0.000 1.241 160 Q HN 0.677 nan 8.270 nan 0.000 0.461 161 K N 0.484 120.752 120.400 -0.220 0.000 2.288 161 K HA 0.098 4.415 4.320 -0.004 0.000 0.201 161 K C 0.778 177.302 176.600 -0.126 0.000 1.048 161 K CA 1.150 57.428 56.287 -0.015 0.000 0.956 161 K CB -0.034 32.604 32.500 0.229 0.000 0.746 161 K HN 0.850 nan 8.250 nan 0.000 0.461 162 G N 0.950 109.415 108.800 -0.558 0.000 2.315 162 G HA2 0.250 4.208 3.960 -0.004 0.000 0.294 162 G HA3 0.250 4.208 3.960 -0.004 0.000 0.294 162 G C -1.811 172.504 174.900 -0.975 0.000 1.300 162 G CA -0.597 44.160 45.100 -0.571 0.000 0.843 162 G HN 0.017 nan 8.290 nan 0.000 0.527 163 E N -1.571 118.330 120.200 -0.497 0.000 2.432 163 E HA 0.686 5.033 4.350 -0.004 0.000 0.279 163 E C -1.712 174.850 176.600 -0.063 0.000 1.099 163 E CA -0.960 55.166 56.400 -0.456 0.000 0.859 163 E CB 1.628 30.891 29.700 -0.727 0.000 1.402 163 E HN 1.741 nan 8.360 nan 0.000 0.451 164 F N -1.323 118.506 119.950 -0.203 0.000 2.654 164 F HA 0.798 5.323 4.527 -0.004 0.000 0.314 164 F C -1.059 174.710 175.800 -0.051 0.000 1.116 164 F CA -0.806 57.150 58.000 -0.073 0.000 1.017 164 F CB 1.004 39.995 39.000 -0.015 0.000 1.285 164 F HN 0.668 nan 8.300 nan 0.000 0.448 165 A N 3.102 126.021 122.820 0.165 0.000 2.425 165 A HA 0.529 4.846 4.320 -0.004 0.000 0.249 165 A C 0.619 178.398 177.584 0.326 0.000 1.084 165 A CA -0.194 51.934 52.037 0.151 0.000 0.781 165 A CB -0.062 19.031 19.000 0.155 0.000 1.019 165 A HN 1.257 nan 8.150 nan 0.000 0.490 166 I N -1.167 119.555 120.570 0.253 0.000 3.862 166 I HA 0.295 4.463 4.170 -0.004 0.000 0.328 166 I C -0.971 175.402 176.117 0.427 0.000 1.474 166 I CA -0.502 61.013 61.300 0.360 0.000 1.215 166 I CB -0.436 37.700 38.000 0.226 0.000 1.183 166 I HN 0.268 nan 8.210 nan 0.000 0.413 167 D N 1.632 122.263 120.400 0.385 0.000 2.198 167 D HA 0.571 5.208 4.640 -0.004 0.000 0.245 167 D C 1.142 177.539 176.300 0.161 0.000 1.079 167 D CA 0.601 54.741 54.000 0.234 0.000 0.854 167 D CB 1.655 42.545 40.800 0.151 0.000 1.148 167 D HN 0.373 nan 8.370 nan 0.000 0.456 168 G N 1.229 110.090 108.800 0.101 0.000 2.320 168 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.242 168 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.242 168 G C 0.094 174.990 174.900 -0.006 0.000 1.033 168 G CA -0.312 44.790 45.100 0.003 0.000 0.620 168 G HN 0.494 nan 8.290 nan 0.000 0.517 169 Y N 2.242 122.600 120.300 0.097 0.000 2.597 169 Y HA 0.424 4.972 4.550 -0.004 0.000 0.336 169 Y C 1.059 177.020 175.900 0.101 0.000 1.216 169 Y CA 0.660 58.825 58.100 0.108 0.000 1.463 169 Y CB 0.553 39.117 38.460 0.172 0.000 1.303 169 Y HN 0.177 nan 8.280 nan 0.000 0.576 170 D N 0.604 121.159 120.400 0.258 0.000 2.449 170 D HA 0.565 5.202 4.640 -0.004 0.000 0.250 170 D C -1.422 175.017 176.300 0.232 0.000 1.050 170 D CA -0.332 53.784 54.000 0.194 0.000 1.024 170 D CB 2.285 43.158 40.800 0.120 0.000 1.218 170 D HN 0.330 nan 8.370 nan 0.000 0.566 171 V N 1.035 121.054 119.914 0.175 0.000 2.851 171 V HA 0.651 4.768 4.120 -0.004 0.000 0.307 171 V C -1.674 174.501 176.094 0.136 0.000 1.129 171 V CA -0.505 61.909 62.300 0.189 0.000 0.932 171 V CB 2.083 34.005 31.823 0.164 0.000 1.024 171 V HN 0.803 nan 8.190 nan 0.000 0.426 172 R N 5.668 126.272 120.500 0.174 0.000 2.663 172 R HA 0.558 4.896 4.340 -0.004 0.000 0.267 172 R C -1.169 175.251 176.300 0.200 0.000 1.038 172 R CA -1.031 55.148 56.100 0.133 0.000 0.886 172 R CB 1.329 31.690 30.300 0.102 0.000 1.249 172 R HN 0.545 nan 8.270 nan 0.000 0.463 173 M N 1.861 121.555 119.600 0.157 0.000 2.247 173 M HA 0.088 4.565 4.480 -0.004 0.000 0.318 173 M C -0.108 176.273 176.300 0.136 0.000 1.054 173 M CA 0.739 56.142 55.300 0.172 0.000 1.117 173 M CB -0.472 32.191 32.600 0.105 0.000 1.515 173 M HN 0.736 nan 8.290 nan 0.000 0.442 174 N N 2.134 120.908 118.700 0.124 0.000 2.752 174 N HA 0.112 4.849 4.740 -0.004 0.000 0.268 174 N C -0.904 174.645 175.510 0.066 0.000 1.190 174 N CA -0.353 52.749 53.050 0.087 0.000 0.897 174 N CB 0.587 39.129 38.487 0.091 0.000 1.515 174 N HN 0.569 nan 8.380 nan 0.000 0.567 175 N N 1.166 119.894 118.700 0.047 0.000 2.313 175 N HA -0.002 4.735 4.740 -0.004 0.000 0.207 175 N C 0.581 176.108 175.510 0.028 0.000 1.141 175 N CA 0.029 53.096 53.050 0.029 0.000 0.830 175 N CB -0.122 38.378 38.487 0.023 0.000 1.008 175 N HN 0.470 nan 8.380 nan 0.000 0.481 176 T N -2.990 111.589 114.554 0.041 0.000 3.176 176 T HA 0.298 4.645 4.350 -0.004 0.000 0.263 176 T C 1.075 175.815 174.700 0.067 0.000 1.021 176 T CA -0.348 61.777 62.100 0.042 0.000 0.905 176 T CB -0.420 68.468 68.868 0.034 0.000 1.057 176 T HN 0.116 nan 8.240 nan 0.000 0.558 177 L N -0.229 121.048 121.223 0.090 0.000 2.477 177 L HA 0.420 4.757 4.340 -0.004 0.000 0.220 177 L C 1.172 178.202 176.870 0.266 0.000 1.106 177 L CA 0.051 55.004 54.840 0.189 0.000 0.851 177 L CB 0.059 42.274 42.059 0.261 0.000 0.994 177 L HN 0.180 nan 8.230 nan 0.000 0.462 178 R N -1.302 119.269 120.500 0.118 0.000 2.922 178 R HA 0.407 4.744 4.340 -0.004 0.000 0.256 178 R C -0.123 176.206 176.300 0.048 0.000 1.138 178 R CA -0.798 55.361 56.100 0.099 0.000 0.995 178 R CB 1.319 31.585 30.300 -0.056 0.000 1.226 178 R HN -0.278 nan 8.270 nan 0.000 0.481 179 K N -0.057 120.370 120.400 0.044 0.000 2.412 179 K HA 0.037 4.355 4.320 -0.004 0.000 0.202 179 K C -0.246 176.361 176.600 0.011 0.000 1.102 179 K CA 0.216 56.520 56.287 0.029 0.000 1.027 179 K CB 0.503 33.028 32.500 0.041 0.000 0.931 179 K HN 0.609 nan 8.250 nan 0.000 0.557 180 D N -1.509 118.889 120.400 -0.002 0.000 2.453 180 D HA 0.034 4.671 4.640 -0.004 0.000 0.282 180 D C 1.188 177.466 176.300 -0.037 0.000 1.222 180 D CA -0.230 53.761 54.000 -0.016 0.000 1.079 180 D CB -0.200 40.591 40.800 -0.014 0.000 1.128 180 D HN -0.075 nan 8.370 nan 0.000 0.568 181 G N -1.465 107.311 108.800 -0.040 0.000 2.712 181 G HA2 -0.136 3.821 3.960 -0.004 0.000 0.212 181 G HA3 -0.136 3.821 3.960 -0.004 0.000 0.212 181 G C 1.162 176.027 174.900 -0.059 0.000 1.142 181 G CA -0.008 45.069 45.100 -0.039 0.000 0.789 181 G HN 0.396 nan 8.290 nan 0.000 0.535 182 K N 0.541 120.883 120.400 -0.096 0.000 2.458 182 K HA 0.081 4.398 4.320 -0.004 0.000 0.194 182 K C 2.198 178.711 176.600 -0.145 0.000 1.024 182 K CA 0.171 56.377 56.287 -0.135 0.000 1.108 182 K CB 0.172 32.550 32.500 -0.204 0.000 0.846 182 K HN 0.444 nan 8.250 nan 0.000 0.518 183 K N -0.043 120.297 120.400 -0.101 0.000 2.362 183 K HA -0.114 4.203 4.320 -0.004 0.000 0.200 183 K C 0.433 177.004 176.600 -0.048 0.000 1.046 183 K CA 1.364 57.603 56.287 -0.080 0.000 0.952 183 K CB 0.246 32.722 32.500 -0.039 0.000 0.753 183 K HN -0.052 nan 8.250 nan 0.000 0.466 184 D N 0.408 120.786 120.400 -0.037 0.000 2.339 184 D HA 0.050 4.687 4.640 -0.004 0.000 0.217 184 D C 0.156 176.458 176.300 0.004 0.000 1.050 184 D CA 0.273 54.269 54.000 -0.008 0.000 0.856 184 D CB 0.275 41.073 40.800 -0.003 0.000 0.922 184 D HN 0.295 nan 8.370 nan 0.000 0.518 185 C N 0.835 120.118 119.300 -0.027 0.000 2.589 185 C HA 0.319 4.776 4.460 -0.004 0.000 0.307 185 C C 0.772 175.771 174.990 0.014 0.000 1.328 185 C CA -0.910 58.108 59.018 -0.000 0.000 1.742 185 C CB -1.183 26.529 27.740 -0.046 0.000 2.037 185 C HN 0.228 nan 8.230 nan 0.000 0.592 186 C N 1.862 121.171 119.300 0.016 0.000 2.411 186 C HA 0.850 5.308 4.460 -0.004 0.000 0.330 186 C C -0.192 174.906 174.990 0.179 0.000 1.224 186 C CA -0.514 58.499 59.018 -0.009 0.000 1.770 186 C CB -0.183 27.511 27.740 -0.077 0.000 2.297 186 C HN 0.649 nan 8.230 nan 0.000 0.507 187 F N 0.901 120.910 119.950 0.098 0.000 2.664 187 F HA 0.870 5.394 4.527 -0.005 0.000 0.317 187 F C -0.801 175.108 175.800 0.182 0.000 1.108 187 F CA -0.938 57.139 58.000 0.127 0.000 0.957 187 F CB 1.164 40.240 39.000 0.126 0.000 1.365 187 F HN 0.645 nan 8.300 nan 0.000 0.475 188 E N 0.972 121.439 120.200 0.446 0.000 2.408 188 E HA 0.654 5.002 4.350 -0.004 0.000 0.275 188 E C -1.835 174.998 176.600 0.388 0.000 0.935 188 E CA -1.036 55.529 56.400 0.275 0.000 0.775 188 E CB 3.009 32.769 29.700 0.099 0.000 1.277 188 E HN 0.707 nan 8.360 nan 0.000 0.455 189 I N 1.942 122.687 120.570 0.290 0.000 2.354 189 I HA 0.424 4.591 4.170 -0.004 0.000 0.286 189 I C -0.344 175.927 176.117 0.256 0.000 1.007 189 I CA -0.669 60.785 61.300 0.257 0.000 1.167 189 I CB 0.851 38.937 38.000 0.143 0.000 1.320 189 I HN 0.772 nan 8.210 nan 0.000 0.458 190 C N 3.937 123.466 119.300 0.380 0.000 3.291 190 C HA 1.036 5.493 4.460 -0.004 0.000 0.316 190 C C -0.624 174.465 174.990 0.166 0.000 1.391 190 C CA -0.535 58.652 59.018 0.281 0.000 1.394 190 C CB 1.304 29.107 27.740 0.104 0.000 1.744 190 C HN 0.983 nan 8.230 nan 0.000 0.461 191 A N 1.179 123.985 122.820 -0.024 0.000 2.599 191 A HA 0.803 5.121 4.320 -0.004 0.000 0.294 191 A C -2.496 175.009 177.584 -0.132 0.000 1.055 191 A CA -0.689 51.259 52.037 -0.149 0.000 0.683 191 A CB -0.014 18.732 19.000 -0.423 0.000 1.278 191 A HN 0.559 nan 8.150 nan 0.000 0.412 192 P HA -0.191 nan 4.420 nan 0.000 0.214 192 P C 0.622 177.860 177.300 -0.102 0.000 1.169 192 P CA 2.312 65.360 63.100 -0.087 0.000 0.908 192 P CB 0.101 31.758 31.700 -0.071 0.000 0.791 193 D N -0.306 120.021 120.400 -0.123 0.000 2.144 193 D HA -0.072 4.565 4.640 -0.004 0.000 0.207 193 D C 1.113 177.334 176.300 -0.131 0.000 0.970 193 D CA 1.126 55.058 54.000 -0.113 0.000 0.853 193 D CB -0.858 39.880 40.800 -0.104 0.000 1.007 193 D HN 0.293 nan 8.370 nan 0.000 0.469 194 K N 0.153 120.442 120.400 -0.185 0.000 2.646 194 K HA 0.307 4.624 4.320 -0.004 0.000 0.270 194 K C 0.219 176.725 176.600 -0.157 0.000 1.026 194 K CA -0.861 55.325 56.287 -0.168 0.000 1.043 194 K CB 1.026 33.410 32.500 -0.192 0.000 1.383 194 K HN -0.115 nan 8.250 nan 0.000 0.513 195 R N 0.563 120.987 120.500 -0.126 0.000 2.438 195 R HA 0.227 4.564 4.340 -0.004 0.000 0.287 195 R C -0.321 175.713 176.300 -0.443 0.000 1.077 195 R CA -0.261 55.651 56.100 -0.313 0.000 1.034 195 R CB 0.298 30.356 30.300 -0.403 0.000 0.993 195 R HN 0.520 nan 8.270 nan 0.000 0.459 196 I N 4.824 125.086 120.570 -0.513 0.000 2.365 196 I HA 0.168 4.335 4.170 -0.004 0.000 0.291 196 I C -0.825 174.844 176.117 -0.747 0.000 1.004 196 I CA -0.456 60.587 61.300 -0.429 0.000 1.311 196 I CB 0.967 38.816 38.000 -0.251 0.000 1.401 196 I HN 0.594 nan 8.210 nan 0.000 0.491 197 Y N 4.953 125.007 120.300 -0.411 0.000 2.338 197 Y HA 0.401 4.949 4.550 -0.004 0.000 0.333 197 Y C -0.309 175.123 175.900 -0.780 0.000 0.968 197 Y CA -0.764 56.934 58.100 -0.670 0.000 1.123 197 Y CB 1.538 39.541 38.460 -0.762 0.000 1.165 197 Y HN 0.457 nan 8.280 nan 0.000 0.452 198 Q N 3.691 122.977 119.800 -0.856 0.000 2.365 198 Q HA 0.681 5.018 4.340 -0.004 0.000 0.269 198 Q C -1.589 173.874 176.000 -0.894 0.000 1.061 198 Q CA -0.888 54.519 55.803 -0.661 0.000 0.816 198 Q CB 2.810 31.376 28.738 -0.288 0.000 1.325 198 Q HN 0.579 nan 8.270 nan 0.000 0.446 199 F N -0.354 119.495 119.950 -0.168 0.000 2.613 199 F HA 0.482 5.007 4.527 -0.004 0.000 0.310 199 F C -0.255 175.326 175.800 -0.365 0.000 1.085 199 F CA -0.862 56.971 58.000 -0.279 0.000 0.945 199 F CB 2.595 41.041 39.000 -0.923 0.000 1.298 199 F HN 0.263 nan 8.300 nan 0.000 0.455 200 T N 1.767 116.260 114.554 -0.101 0.000 2.792 200 T HA 0.729 5.076 4.350 -0.004 0.000 0.280 200 T C -0.206 174.429 174.700 -0.107 0.000 0.990 200 T CA -0.575 61.367 62.100 -0.262 0.000 0.960 200 T CB 1.525 70.075 68.868 -0.529 0.000 0.939 200 T HN 0.737 nan 8.240 nan 0.000 0.439 201 A N 2.045 124.846 122.820 -0.032 0.000 2.239 201 A HA 0.865 5.182 4.320 -0.004 0.000 0.303 201 A C 1.718 179.322 177.584 0.034 0.000 1.114 201 A CA -0.079 51.989 52.037 0.051 0.000 0.871 201 A CB -0.151 18.958 19.000 0.182 0.000 1.201 201 A HN 0.926 nan 8.150 nan 0.000 0.506 202 A N -0.433 122.435 122.820 0.081 0.000 1.933 202 A HA 0.284 4.601 4.320 -0.004 0.000 0.218 202 A C 1.180 178.784 177.584 0.034 0.000 1.175 202 A CA 2.091 54.161 52.037 0.055 0.000 0.628 202 A CB -0.740 18.310 19.000 0.083 0.000 0.814 202 A HN 1.973 nan 8.150 nan 0.000 0.444 203 S N -4.372 111.360 115.700 0.054 0.000 2.615 203 S HA 0.534 5.001 4.470 -0.004 0.000 0.269 203 S C -2.665 171.968 174.600 0.054 0.000 1.161 203 S CA -0.777 57.447 58.200 0.040 0.000 0.817 203 S CB 1.121 64.347 63.200 0.043 0.000 1.131 203 S HN -0.103 nan 8.310 nan 0.000 0.467 204 P HA -0.149 nan 4.420 nan 0.000 0.214 204 P C 1.512 178.846 177.300 0.057 0.000 1.163 204 P CA 1.685 64.813 63.100 0.048 0.000 0.889 204 P CB -0.002 31.716 31.700 0.029 0.000 0.790 205 K N -0.221 120.206 120.400 0.044 0.000 2.044 205 K HA -0.237 4.080 4.320 -0.004 0.000 0.210 205 K C 1.808 178.444 176.600 0.060 0.000 1.049 205 K CA 2.099 58.408 56.287 0.037 0.000 0.927 205 K CB -0.729 31.787 32.500 0.026 0.000 0.713 205 K HN -0.015 nan 8.250 nan 0.000 0.443 206 D N 0.068 120.525 120.400 0.096 0.000 2.133 206 D HA -0.181 4.456 4.640 -0.004 0.000 0.195 206 D C 1.802 178.264 176.300 0.271 0.000 0.997 206 D CA 1.640 55.744 54.000 0.173 0.000 0.840 206 D CB -0.146 40.771 40.800 0.195 0.000 0.947 206 D HN 0.459 nan 8.370 nan 0.000 0.452 207 A N 0.569 123.527 122.820 0.230 0.000 1.968 207 A HA -0.134 4.183 4.320 -0.004 0.000 0.217 207 A C 2.093 179.713 177.584 0.060 0.000 1.169 207 A CA 1.204 53.403 52.037 0.271 0.000 0.638 207 A CB -0.345 18.862 19.000 0.345 0.000 0.812 207 A HN 0.121 nan 8.150 nan 0.000 0.446 208 E N -0.114 120.108 120.200 0.037 0.000 2.106 208 E HA -0.165 4.183 4.350 -0.004 0.000 0.192 208 E C 1.934 178.471 176.600 -0.106 0.000 0.984 208 E CA 1.380 57.757 56.400 -0.039 0.000 0.806 208 E CB -0.058 29.631 29.700 -0.019 0.000 0.750 208 E HN 0.748 nan 8.360 nan 0.000 0.458 209 E N -0.714 119.439 120.200 -0.079 0.000 2.072 209 E HA -0.169 4.178 4.350 -0.004 0.000 0.190 209 E C 1.679 178.138 176.600 -0.234 0.000 0.982 209 E CA 0.774 57.078 56.400 -0.160 0.000 0.803 209 E CB -0.157 29.459 29.700 -0.140 0.000 0.755 209 E HN 0.356 nan 8.360 nan 0.000 0.453 210 W N 0.676 121.806 121.300 -0.284 0.000 2.338 210 W HA -0.223 4.434 4.660 -0.004 0.000 0.304 210 W C 2.259 178.456 176.519 -0.538 0.000 1.212 210 W CA 0.843 57.940 57.345 -0.414 0.000 1.264 210 W CB -0.399 28.736 29.460 -0.540 0.000 1.142 210 W HN -0.083 nan 8.180 nan 0.000 0.512 211 V N -0.171 119.520 119.914 -0.373 0.000 2.270 211 V HA -0.344 3.773 4.120 -0.004 0.000 0.245 211 V C 2.212 178.165 176.094 -0.236 0.000 1.043 211 V CA 2.290 64.401 62.300 -0.314 0.000 1.014 211 V CB -1.104 30.574 31.823 -0.242 0.000 0.645 211 V HN 0.270 nan 8.190 nan 0.000 0.447 212 Q N -0.041 119.587 119.800 -0.286 0.000 1.956 212 Q HA -0.364 3.973 4.340 -0.004 0.000 0.208 212 Q C 2.361 178.004 176.000 -0.595 0.000 0.998 212 Q CA 2.691 58.221 55.803 -0.454 0.000 0.855 212 Q CB -0.370 28.106 28.738 -0.437 0.000 0.928 212 Q HN 0.580 nan 8.270 nan 0.000 0.418 213 Q N 0.282 119.806 119.800 -0.460 0.000 2.118 213 Q HA -0.187 4.150 4.340 -0.004 0.000 0.211 213 Q C 2.038 177.938 176.000 -0.166 0.000 0.998 213 Q CA 2.183 57.795 55.803 -0.318 0.000 0.872 213 Q CB -0.457 28.096 28.738 -0.308 0.000 0.925 213 Q HN 0.601 nan 8.270 nan 0.000 0.414 214 L N -0.369 120.788 121.223 -0.109 0.000 2.201 214 L HA -0.170 4.167 4.340 -0.004 0.000 0.212 214 L C 2.366 179.250 176.870 0.023 0.000 1.105 214 L CA 1.126 55.980 54.840 0.023 0.000 0.775 214 L CB -0.326 41.791 42.059 0.097 0.000 0.913 214 L HN 0.198 nan 8.230 nan 0.000 0.440 215 K N 0.039 120.393 120.400 -0.075 0.000 1.973 215 K HA -0.157 4.160 4.320 -0.004 0.000 0.212 215 K C 2.074 178.722 176.600 0.080 0.000 1.047 215 K CA 1.614 57.879 56.287 -0.037 0.000 0.937 215 K CB -0.332 32.086 32.500 -0.137 0.000 0.721 215 K HN 0.093 nan 8.250 nan 0.000 0.440 216 F N 0.683 120.643 119.950 0.018 0.000 2.082 216 F HA -0.327 4.197 4.527 -0.004 0.000 0.298 216 F C 2.225 178.045 175.800 0.034 0.000 1.091 216 F CA 0.861 58.871 58.000 0.017 0.000 1.230 216 F CB -0.309 38.691 39.000 -0.001 0.000 0.983 216 F HN 0.055 nan 8.300 nan 0.000 0.485 217 I N -0.410 120.309 120.570 0.249 0.000 2.584 217 I HA -0.190 3.977 4.170 -0.004 0.000 0.255 217 I C 1.944 178.150 176.117 0.149 0.000 1.145 217 I CA 0.677 62.083 61.300 0.177 0.000 1.462 217 I CB -0.304 37.792 38.000 0.160 0.000 1.102 217 I HN 0.066 nan 8.210 nan 0.000 0.433 218 L N 0.115 121.426 121.223 0.146 0.000 2.450 218 L HA -0.133 4.204 4.340 -0.004 0.000 0.224 218 L C 1.187 178.128 176.870 0.119 0.000 1.149 218 L CA 0.813 55.736 54.840 0.137 0.000 0.816 218 L CB -0.463 41.681 42.059 0.142 0.000 0.932 218 L HN 0.378 nan 8.230 nan 0.000 0.449 219 Q N 0.000 119.875 119.800 0.126 0.000 2.315 219 Q HA 0.000 4.337 4.340 -0.004 0.000 0.214 219 Q CA 0.000 55.867 55.803 0.106 0.000 1.022 219 Q CB 0.000 28.815 28.738 0.128 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481