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 2bym_1_C DATA FIRST_RESID 36 DATA SEQUENCE GLITNEVLFL MTKCTELFVR HLAGAAYTEE FGQRPGEALK YEHLSQVVNK DATA SEQUENCE NKNLEFLLQI VPQK 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 36 G C 0.000 174.899 174.900 -0.002 0.000 0.946 36 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 37 L N 1.352 122.575 121.223 -0.000 0.000 2.399 37 L HA 0.590 4.930 4.340 -0.000 0.000 0.265 37 L C -0.144 176.728 176.870 0.003 0.000 1.089 37 L CA -1.071 53.770 54.840 0.002 0.000 0.802 37 L CB 1.459 43.519 42.059 0.003 0.000 1.180 37 L HN 0.344 nan 8.230 nan 0.000 0.454 38 I N 0.596 121.169 120.570 0.005 0.000 2.312 38 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 38 I C 0.815 176.941 176.117 0.015 0.000 1.008 38 I CA -0.034 61.272 61.300 0.009 0.000 1.226 38 I CB 1.425 39.430 38.000 0.009 0.000 1.371 38 I HN 0.631 nan 8.210 nan 0.000 0.468 39 T N 1.522 116.087 114.554 0.018 0.000 2.729 39 T HA 0.216 4.566 4.350 -0.000 0.000 0.298 39 T C 0.913 175.634 174.700 0.034 0.000 1.013 39 T CA -0.102 62.011 62.100 0.021 0.000 0.957 39 T CB 0.401 69.281 68.868 0.020 0.000 1.130 39 T HN 0.599 nan 8.240 nan 0.000 0.526 40 N N -0.716 118.005 118.700 0.034 0.000 2.415 40 N HA 0.040 4.780 4.740 -0.000 0.000 0.176 40 N C 1.922 177.487 175.510 0.091 0.000 1.042 40 N CA 0.220 53.301 53.050 0.051 0.000 0.902 40 N CB 0.142 38.644 38.487 0.026 0.000 0.986 40 N HN 0.787 nan 8.380 nan 0.000 0.447 41 E N 0.896 121.140 120.200 0.073 0.000 2.072 41 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 41 E C 1.703 178.412 176.600 0.181 0.000 0.982 41 E CA 0.670 57.143 56.400 0.121 0.000 0.803 41 E CB 0.251 29.986 29.700 0.059 0.000 0.755 41 E HN 0.037 nan 8.360 nan 0.000 0.453 42 V N 1.788 121.763 119.914 0.101 0.000 2.515 42 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 42 V C 2.369 178.503 176.094 0.067 0.000 1.058 42 V CA 1.301 63.643 62.300 0.071 0.000 1.064 42 V CB -0.323 31.522 31.823 0.035 0.000 0.675 42 V HN 0.410 nan 8.190 nan 0.000 0.461 43 L N -0.816 120.457 121.223 0.083 0.000 2.005 43 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 43 L C 2.391 179.315 176.870 0.090 0.000 1.072 43 L CA 2.273 57.155 54.840 0.070 0.000 0.744 43 L CB -0.416 41.687 42.059 0.074 0.000 0.895 43 L HN 0.426 nan 8.230 nan 0.000 0.433 44 F N 0.269 120.220 119.950 0.002 0.000 2.126 44 F HA -0.294 4.233 4.527 -0.000 0.000 0.299 44 F C 2.074 177.878 175.800 0.006 0.000 1.096 44 F CA 1.743 59.746 58.000 0.005 0.000 1.255 44 F CB -0.256 38.747 39.000 0.004 0.000 0.997 44 F HN 0.067 nan 8.300 nan 0.000 0.479 45 L N -0.062 121.124 121.223 -0.062 0.000 2.109 45 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 45 L C 2.161 178.931 176.870 -0.167 0.000 1.086 45 L CA 1.505 56.245 54.840 -0.167 0.000 0.760 45 L CB -0.738 41.343 42.059 0.037 0.000 0.910 45 L HN 0.166 nan 8.230 nan 0.000 0.437 46 M N -1.443 118.100 119.600 -0.095 0.000 2.175 46 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 46 M C 2.166 178.407 176.300 -0.097 0.000 1.063 46 M CA 1.535 56.788 55.300 -0.079 0.000 1.119 46 M CB -1.422 31.152 32.600 -0.044 0.000 1.377 46 M HN 0.211 nan 8.290 nan 0.000 0.415 47 T N 0.685 115.165 114.554 -0.124 0.000 2.674 47 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 47 T C 1.950 176.556 174.700 -0.157 0.000 1.039 47 T CA 1.113 63.142 62.100 -0.117 0.000 1.150 47 T CB -0.014 68.788 68.868 -0.109 0.000 0.864 47 T HN 0.184 nan 8.240 nan 0.000 0.427 48 K N 1.124 121.342 120.400 -0.304 0.000 2.103 48 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 48 K C 2.696 179.215 176.600 -0.135 0.000 1.048 48 K CA 1.340 57.459 56.287 -0.280 0.000 0.930 48 K CB -0.975 31.230 32.500 -0.491 0.000 0.716 48 K HN 0.647 nan 8.250 nan 0.000 0.444 49 C N -0.705 118.528 119.300 -0.112 0.000 2.563 49 C HA 0.172 4.632 4.460 -0.000 0.000 0.268 49 C C 2.325 177.331 174.990 0.027 0.000 1.365 49 C CA 0.050 59.045 59.018 -0.040 0.000 1.754 49 C CB -0.873 26.835 27.740 -0.053 0.000 1.932 49 C HN 0.236 nan 8.230 nan 0.000 0.536 50 T N 0.789 115.352 114.554 0.015 0.000 3.014 50 T HA -0.038 4.312 4.350 -0.000 0.000 0.263 50 T C 1.737 176.517 174.700 0.134 0.000 1.078 50 T CA 1.429 63.581 62.100 0.088 0.000 1.135 50 T CB -0.185 68.709 68.868 0.043 0.000 0.895 50 T HN 0.675 nan 8.240 nan 0.000 0.480 51 E N 0.681 120.916 120.200 0.057 0.000 2.072 51 E HA 0.038 4.388 4.350 -0.000 0.000 0.190 51 E C 2.072 178.712 176.600 0.067 0.000 0.982 51 E CA 0.632 57.060 56.400 0.047 0.000 0.803 51 E CB -0.085 29.614 29.700 -0.001 0.000 0.755 51 E HN 0.376 nan 8.360 nan 0.000 0.453 52 L N 0.158 121.422 121.223 0.068 0.000 2.083 52 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 52 L C 2.380 179.339 176.870 0.149 0.000 1.083 52 L CA 0.822 55.712 54.840 0.083 0.000 0.752 52 L CB -0.359 41.736 42.059 0.059 0.000 0.899 52 L HN 0.198 nan 8.230 nan 0.000 0.433 53 F N 0.338 120.313 119.950 0.042 0.000 2.102 53 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 53 F C 2.275 178.154 175.800 0.133 0.000 1.105 53 F CA 1.428 59.479 58.000 0.086 0.000 1.239 53 F CB -0.389 38.647 39.000 0.061 0.000 0.991 53 F HN -0.269 nan 8.300 nan 0.000 0.474 54 V N 1.385 121.315 119.914 0.027 0.000 2.282 54 V HA -0.342 3.778 4.120 -0.000 0.000 0.249 54 V C 2.556 178.585 176.094 -0.108 0.000 1.057 54 V CA 2.453 64.710 62.300 -0.072 0.000 1.032 54 V CB -0.686 31.162 31.823 0.043 0.000 0.645 54 V HN 0.317 nan 8.190 nan 0.000 0.447 55 R N -1.096 119.381 120.500 -0.038 0.000 2.115 55 R HA -0.140 4.200 4.340 -0.000 0.000 0.226 55 R C 2.252 178.514 176.300 -0.063 0.000 1.100 55 R CA 1.518 57.594 56.100 -0.041 0.000 0.980 55 R CB -0.490 29.805 30.300 -0.008 0.000 0.875 55 R HN 0.684 nan 8.270 nan 0.000 0.445 56 H N 1.009 119.989 119.070 -0.149 0.000 2.299 56 H HA -0.105 4.450 4.556 -0.000 0.000 0.302 56 H C 1.973 177.165 175.328 -0.226 0.000 1.078 56 H CA 1.620 57.578 56.048 -0.150 0.000 1.323 56 H CB -0.081 29.619 29.762 -0.104 0.000 1.381 56 H HN 0.054 nan 8.280 nan 0.000 0.498 57 L N 0.366 121.376 121.223 -0.354 0.000 2.046 57 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 57 L C 2.447 179.182 176.870 -0.223 0.000 1.077 57 L CA 1.893 56.508 54.840 -0.375 0.000 0.747 57 L CB -1.158 40.518 42.059 -0.638 0.000 0.896 57 L HN 0.428 nan 8.230 nan 0.000 0.432 58 A N -0.444 122.271 122.820 -0.175 0.000 1.858 58 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 58 A C 2.351 179.907 177.584 -0.047 0.000 1.190 58 A CA 1.724 53.716 52.037 -0.075 0.000 0.617 58 A CB -1.689 17.274 19.000 -0.061 0.000 0.827 58 A HN 0.514 nan 8.150 nan 0.000 0.443 59 G N -0.779 107.963 108.800 -0.097 0.000 2.422 59 G HA2 0.029 3.988 3.960 -0.000 0.000 0.218 59 G HA3 0.029 3.988 3.960 -0.000 0.000 0.218 59 G C 1.713 176.571 174.900 -0.070 0.000 1.146 59 G CA 1.496 46.550 45.100 -0.076 0.000 0.769 59 G HN 0.816 nan 8.290 nan 0.000 0.547 60 A N 1.292 123.999 122.820 -0.188 0.000 1.877 60 A HA 0.256 4.575 4.320 -0.000 0.000 0.216 60 A C 2.833 180.358 177.584 -0.099 0.000 1.186 60 A CA 2.276 54.198 52.037 -0.193 0.000 0.620 60 A CB -0.862 17.957 19.000 -0.301 0.000 0.822 60 A HN 0.794 nan 8.150 nan 0.000 0.443 61 A N -1.839 120.938 122.820 -0.072 0.000 1.933 61 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 61 A C 2.145 179.699 177.584 -0.051 0.000 1.175 61 A CA 1.699 53.705 52.037 -0.051 0.000 0.628 61 A CB -0.704 18.291 19.000 -0.007 0.000 0.814 61 A HN 0.704 nan 8.150 nan 0.000 0.444 62 Y N 0.795 121.054 120.300 -0.068 0.000 2.153 62 Y HA -0.137 4.413 4.550 -0.000 0.000 0.289 62 Y C 2.766 178.636 175.900 -0.049 0.000 1.119 62 Y CA 2.329 60.439 58.100 0.017 0.000 1.116 62 Y CB -0.491 38.032 38.460 0.105 0.000 1.004 62 Y HN 0.307 nan 8.280 nan 0.000 0.501 63 T N 0.488 115.154 114.554 0.187 0.000 2.778 63 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 63 T C 1.674 176.328 174.700 -0.077 0.000 1.050 63 T CA 1.624 63.771 62.100 0.077 0.000 1.137 63 T CB -0.192 68.701 68.868 0.041 0.000 0.860 63 T HN 0.362 nan 8.240 nan 0.000 0.468 64 E N 0.335 120.446 120.200 -0.148 0.000 2.112 64 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 64 E C 2.248 178.652 176.600 -0.326 0.000 0.979 64 E CA 0.846 57.130 56.400 -0.193 0.000 0.814 64 E CB 0.077 29.677 29.700 -0.167 0.000 0.762 64 E HN 0.460 nan 8.360 nan 0.000 0.460 65 E N -0.584 119.267 120.200 -0.582 0.000 2.075 65 E HA -0.023 4.327 4.350 -0.000 0.000 0.190 65 E C 1.353 177.398 176.600 -0.925 0.000 0.969 65 E CA 0.983 56.812 56.400 -0.952 0.000 0.815 65 E CB -0.147 28.495 29.700 -1.764 0.000 0.776 65 E HN 0.179 nan 8.360 nan 0.000 0.457 66 F N -0.773 118.897 119.950 -0.468 0.000 2.704 66 F HA 0.421 4.948 4.527 -0.000 0.000 0.304 66 F C 1.570 177.238 175.800 -0.220 0.000 1.094 66 F CA -0.038 57.713 58.000 -0.415 0.000 1.275 66 F CB 0.455 39.012 39.000 -0.738 0.000 1.073 66 F HN 0.245 nan 8.300 nan 0.000 0.586 67 G N 0.879 109.659 108.800 -0.033 0.000 2.574 67 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.301 67 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.301 67 G C 0.955 175.934 174.900 0.131 0.000 1.166 67 G CA 0.622 45.742 45.100 0.032 0.000 0.971 67 G HN 0.231 nan 8.290 nan 0.000 0.542 68 Q N 0.653 120.518 119.800 0.110 0.000 2.352 68 Q HA 0.190 4.530 4.340 -0.000 0.000 0.212 68 Q C 1.593 177.681 176.000 0.145 0.000 0.888 68 Q CA -0.011 55.867 55.803 0.126 0.000 0.934 68 Q CB 0.330 29.107 28.738 0.066 0.000 1.093 68 Q HN 0.577 nan 8.270 nan 0.000 0.523 69 R N 2.938 123.515 120.500 0.129 0.000 2.494 69 R HA -0.026 4.314 4.340 -0.000 0.000 0.291 69 R C -2.087 174.300 176.300 0.145 0.000 0.953 69 R CA -0.370 55.786 56.100 0.093 0.000 1.098 69 R CB 0.244 30.572 30.300 0.047 0.000 0.911 69 R HN 0.024 nan 8.270 nan 0.000 0.407 70 P HA 0.098 nan 4.420 nan 0.000 0.278 70 P C -0.296 177.022 177.300 0.030 0.000 1.258 70 P CA -0.125 63.011 63.100 0.060 0.000 0.811 70 P CB 0.911 32.618 31.700 0.012 0.000 1.063 71 G N 0.424 109.232 108.800 0.015 0.000 2.338 71 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.296 71 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.296 71 G C 0.060 174.908 174.900 -0.087 0.000 1.040 71 G CA 0.020 45.105 45.100 -0.025 0.000 1.004 71 G HN 0.576 nan 8.290 nan 0.000 0.509 72 E N -0.767 119.351 120.200 -0.137 0.000 2.254 72 E HA 0.724 5.074 4.350 -0.000 0.000 0.258 72 E C 0.363 176.756 176.600 -0.344 0.000 1.033 72 E CA -0.213 55.844 56.400 -0.572 0.000 0.893 72 E CB 1.579 30.203 29.700 -1.794 0.000 1.204 72 E HN 0.767 nan 8.360 nan 0.000 0.425 73 A N 1.729 124.347 122.820 -0.337 0.000 2.273 73 A HA 0.348 4.668 4.320 -0.000 0.000 0.320 73 A C -0.573 177.195 177.584 0.306 0.000 1.358 73 A CA -0.574 51.476 52.037 0.023 0.000 0.910 73 A CB -0.015 19.018 19.000 0.055 0.000 1.159 73 A HN 0.365 nan 8.150 nan 0.000 0.526 74 L N 3.187 124.647 121.223 0.396 0.000 2.410 74 L HA 0.317 4.657 4.340 -0.000 0.000 0.273 74 L C 0.015 177.095 176.870 0.349 0.000 1.144 74 L CA 0.747 55.942 54.840 0.592 0.000 0.863 74 L CB 0.277 42.614 42.059 0.464 0.000 1.140 74 L HN 0.584 nan 8.230 nan 0.000 0.463 75 K N 3.520 124.037 120.400 0.195 0.000 2.316 75 K HA 0.135 4.455 4.320 -0.000 0.000 0.234 75 K C 0.298 176.833 176.600 -0.107 0.000 1.054 75 K CA -0.575 55.642 56.287 -0.116 0.000 0.879 75 K CB 0.620 32.893 32.500 -0.378 0.000 1.252 75 K HN 0.543 nan 8.250 nan 0.000 0.471 76 Y N 2.173 122.383 120.300 -0.150 0.000 2.200 76 Y HA -0.224 4.326 4.550 0.000 0.000 0.290 76 Y C 2.112 177.940 175.900 -0.119 0.000 1.137 76 Y CA 2.465 60.509 58.100 -0.094 0.000 1.163 76 Y CB 0.057 38.479 38.460 -0.065 0.000 0.988 76 Y HN 0.779 nan 8.280 nan 0.000 0.518 77 E N -1.101 118.979 120.200 -0.201 0.000 2.147 77 E HA -0.335 4.015 4.350 -0.000 0.000 0.199 77 E C 1.622 178.088 176.600 -0.223 0.000 1.005 77 E CA 2.147 58.406 56.400 -0.236 0.000 0.810 77 E CB -1.067 28.538 29.700 -0.157 0.000 0.736 77 E HN 0.749 nan 8.360 nan 0.000 0.460 78 H N 0.332 119.303 119.070 -0.165 0.000 2.457 78 H HA 0.026 4.582 4.556 0.000 0.000 0.294 78 H C 2.153 177.358 175.328 -0.204 0.000 1.064 78 H CA 0.932 56.864 56.048 -0.193 0.000 1.330 78 H CB 0.099 29.757 29.762 -0.173 0.000 1.395 78 H HN 0.130 nan 8.280 nan 0.000 0.541 79 L N 0.180 121.313 121.223 -0.149 0.000 2.127 79 L HA -0.105 4.235 4.340 -0.000 0.000 0.203 79 L C 2.649 179.354 176.870 -0.274 0.000 1.080 79 L CA 0.943 55.664 54.840 -0.199 0.000 0.768 79 L CB -0.176 41.760 42.059 -0.205 0.000 0.924 79 L HN 0.326 nan 8.230 nan 0.000 0.444 80 S N -0.858 114.576 115.700 -0.445 0.000 2.402 80 S HA -0.268 4.202 4.470 -0.000 0.000 0.229 80 S C 1.881 176.368 174.600 -0.188 0.000 1.021 80 S CA 1.131 59.125 58.200 -0.344 0.000 0.974 80 S CB -0.369 62.584 63.200 -0.412 0.000 0.800 80 S HN 0.459 nan 8.310 nan 0.000 0.484 81 Q N 1.322 121.023 119.800 -0.164 0.000 2.030 81 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 81 Q C 2.277 178.220 176.000 -0.094 0.000 0.986 81 Q CA 2.531 58.270 55.803 -0.107 0.000 0.843 81 Q CB -0.498 28.188 28.738 -0.087 0.000 0.904 81 Q HN 0.671 nan 8.270 nan 0.000 0.420 82 V N -2.259 117.595 119.914 -0.099 0.000 2.379 82 V HA -0.128 3.992 4.120 -0.000 0.000 0.245 82 V C 2.301 178.355 176.094 -0.067 0.000 1.044 82 V CA 1.385 63.638 62.300 -0.079 0.000 1.036 82 V CB -1.043 30.732 31.823 -0.081 0.000 0.664 82 V HN 0.216 nan 8.190 nan 0.000 0.453 83 V N 1.691 121.551 119.914 -0.090 0.000 2.439 83 V HA -0.278 3.842 4.120 -0.000 0.000 0.253 83 V C 2.616 178.665 176.094 -0.074 0.000 1.074 83 V CA 2.641 64.884 62.300 -0.096 0.000 1.076 83 V CB -1.111 30.635 31.823 -0.128 0.000 0.664 83 V HN 0.733 nan 8.190 nan 0.000 0.461 84 N N -0.306 118.353 118.700 -0.069 0.000 2.412 84 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 84 N C 1.732 177.221 175.510 -0.035 0.000 1.101 84 N CA 0.727 53.748 53.050 -0.049 0.000 0.881 84 N CB 0.244 38.700 38.487 -0.052 0.000 0.969 84 N HN 0.596 nan 8.380 nan 0.000 0.459 85 K N -0.413 119.966 120.400 -0.036 0.000 2.370 85 K HA 0.136 4.456 4.320 -0.000 0.000 0.194 85 K C -0.510 176.086 176.600 -0.006 0.000 1.070 85 K CA -0.000 56.272 56.287 -0.025 0.000 0.998 85 K CB 0.389 32.867 32.500 -0.038 0.000 0.911 85 K HN -0.070 nan 8.250 nan 0.000 0.533 86 N N 1.008 119.711 118.700 0.005 0.000 2.400 86 N HA 0.152 4.892 4.740 -0.000 0.000 0.288 86 N C -0.317 175.223 175.510 0.050 0.000 1.024 86 N CA -0.431 52.640 53.050 0.034 0.000 0.894 86 N CB 1.809 40.332 38.487 0.060 0.000 1.173 86 N HN -0.037 nan 8.380 nan 0.000 0.487 87 K N 0.817 121.250 120.400 0.056 0.000 2.057 87 K HA -0.138 4.181 4.320 -0.000 0.000 0.207 87 K C 1.041 177.704 176.600 0.105 0.000 1.049 87 K CA 1.129 57.455 56.287 0.064 0.000 0.931 87 K CB -0.051 32.480 32.500 0.052 0.000 0.714 87 K HN 0.580 nan 8.250 nan 0.000 0.440 88 N N 1.136 119.912 118.700 0.126 0.000 2.571 88 N HA -0.124 4.616 4.740 -0.000 0.000 0.189 88 N C 0.876 176.572 175.510 0.309 0.000 1.154 88 N CA 0.800 53.962 53.050 0.187 0.000 0.907 88 N CB 0.001 38.581 38.487 0.155 0.000 0.977 88 N HN 0.236 nan 8.380 nan 0.000 0.449 89 L N -0.483 120.855 121.223 0.192 0.000 2.906 89 L HA 0.255 4.595 4.340 -0.000 0.000 0.255 89 L C 1.899 178.703 176.870 -0.110 0.000 1.166 89 L CA -0.085 54.776 54.840 0.035 0.000 0.977 89 L CB 0.189 42.260 42.059 0.020 0.000 1.313 89 L HN 0.087 nan 8.230 nan 0.000 0.549 90 E N 1.422 121.660 120.200 0.062 0.000 2.153 90 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 90 E C 2.029 178.652 176.600 0.040 0.000 0.988 90 E CA 1.722 58.148 56.400 0.044 0.000 0.811 90 E CB 0.006 29.761 29.700 0.091 0.000 0.746 90 E HN 0.606 nan 8.360 nan 0.000 0.466 91 F N -0.533 119.427 119.950 0.018 0.000 2.333 91 F HA -0.033 4.494 4.527 -0.000 0.000 0.300 91 F C 1.542 177.352 175.800 0.018 0.000 1.083 91 F CA 0.551 58.555 58.000 0.006 0.000 1.395 91 F CB -0.273 38.716 39.000 -0.018 0.000 1.056 91 F HN -0.075 nan 8.300 nan 0.000 0.529 92 L N 0.460 121.280 121.223 -0.673 0.000 2.591 92 L HA 0.082 4.422 4.340 -0.000 0.000 0.228 92 L C 2.088 178.851 176.870 -0.179 0.000 1.133 92 L CA -0.023 54.542 54.840 -0.458 0.000 0.880 92 L CB -0.407 41.307 42.059 -0.575 0.000 1.033 92 L HN 0.280 nan 8.230 nan 0.000 0.450 93 L N -0.287 120.864 121.223 -0.120 0.000 2.137 93 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 93 L C 2.483 179.340 176.870 -0.020 0.000 1.085 93 L CA 1.269 56.076 54.840 -0.055 0.000 0.760 93 L CB -0.321 41.723 42.059 -0.025 0.000 0.893 93 L HN 0.458 nan 8.230 nan 0.000 0.434 94 Q N -1.075 118.721 119.800 -0.006 0.000 2.376 94 Q HA 0.047 4.387 4.340 -0.000 0.000 0.206 94 Q C 2.168 178.184 176.000 0.028 0.000 0.921 94 Q CA 0.642 56.455 55.803 0.017 0.000 0.911 94 Q CB 0.441 29.194 28.738 0.026 0.000 1.032 94 Q HN 0.484 nan 8.270 nan 0.000 0.510 95 I N -0.039 120.543 120.570 0.019 0.000 2.480 95 I HA -0.049 4.121 4.170 -0.000 0.000 0.251 95 I C 1.162 177.323 176.117 0.074 0.000 1.124 95 I CA 0.715 62.041 61.300 0.042 0.000 1.444 95 I CB -0.375 37.647 38.000 0.035 0.000 1.098 95 I HN -0.215 nan 8.210 nan 0.000 0.428 96 V N 3.354 123.294 119.914 0.043 0.000 2.233 96 V HA 0.313 4.433 4.120 -0.000 0.000 0.261 96 V C -2.388 173.726 176.094 0.034 0.000 1.076 96 V CA -1.352 60.986 62.300 0.063 0.000 1.001 96 V CB 0.240 32.031 31.823 -0.053 0.000 1.206 96 V HN 0.086 nan 8.190 nan 0.000 0.468 97 P HA 0.301 nan 4.420 nan 0.000 0.274 97 P C -0.260 177.109 177.300 0.114 0.000 1.256 97 P CA -0.281 62.870 63.100 0.084 0.000 0.795 97 P CB 0.736 32.489 31.700 0.089 0.000 1.038 98 Q N 0.601 120.440 119.800 0.064 0.000 2.205 98 Q HA 0.371 4.711 4.340 -0.000 0.000 0.249 98 Q C -0.095 175.965 176.000 0.099 0.000 0.948 98 Q CA -0.725 55.117 55.803 0.066 0.000 0.895 98 Q CB 1.120 29.863 28.738 0.009 0.000 1.249 98 Q HN 0.251 nan 8.270 nan 0.000 0.458 99 K N 0.000 120.467 120.400 0.111 0.000 2.780 99 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 99 K CA 0.000 56.331 56.287 0.074 0.000 0.838 99 K CB 0.000 32.547 32.500 0.078 0.000 1.064 99 K HN 0.000 nan 8.250 nan 0.000 0.543