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 2xte_1_L DATA FIRST_RESID 2 DATA SEQUENCE SITSDEVNFL VYRYLQESGF SHSAFTFGIE SHISQSNING TLVPPAALIS DATA SEQUENCE ILQKGLQYVE AEISIN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 2 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 3 I N 3.528 124.099 120.570 0.002 0.000 2.436 3 I HA 0.798 4.968 4.170 -0.000 0.000 0.289 3 I C 0.551 176.678 176.117 0.016 0.000 1.010 3 I CA 0.299 61.604 61.300 0.008 0.000 1.098 3 I CB 0.820 38.827 38.000 0.011 0.000 1.266 3 I HN 0.737 nan 8.210 nan 0.000 0.434 4 T N 3.326 117.891 114.554 0.018 0.000 2.766 4 T HA 0.168 4.518 4.350 -0.000 0.000 0.295 4 T C 1.396 176.118 174.700 0.036 0.000 1.024 4 T CA 0.822 62.935 62.100 0.022 0.000 1.018 4 T CB 1.068 69.946 68.868 0.017 0.000 1.002 4 T HN 0.892 nan 8.240 nan 0.000 0.532 5 S N 0.760 116.481 115.700 0.036 0.000 2.351 5 S HA -0.160 4.310 4.470 -0.000 0.000 0.220 5 S C 1.562 176.204 174.600 0.071 0.000 1.035 5 S CA 2.164 60.394 58.200 0.049 0.000 1.031 5 S CB -1.148 62.075 63.200 0.038 0.000 0.928 5 S HN 0.883 nan 8.310 nan 0.000 0.433 6 D N 0.917 121.354 120.400 0.062 0.000 2.158 6 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 6 D C 1.990 178.365 176.300 0.126 0.000 0.995 6 D CA 1.440 55.489 54.000 0.082 0.000 0.846 6 D CB -0.220 40.610 40.800 0.049 0.000 0.941 6 D HN 0.584 nan 8.370 nan 0.000 0.456 7 E N 0.054 120.310 120.200 0.094 0.000 2.153 7 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 7 E C 2.147 178.840 176.600 0.156 0.000 0.988 7 E CA 0.576 57.039 56.400 0.106 0.000 0.811 7 E CB -0.006 29.727 29.700 0.055 0.000 0.746 7 E HN 0.192 nan 8.360 nan 0.000 0.466 8 V N 1.502 121.497 119.914 0.134 0.000 2.488 8 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 8 V C 1.547 177.756 176.094 0.191 0.000 1.046 8 V CA 1.520 63.899 62.300 0.132 0.000 1.053 8 V CB -0.250 31.626 31.823 0.087 0.000 0.679 8 V HN 0.178 nan 8.190 nan 0.000 0.458 9 N N 0.554 119.404 118.700 0.249 0.000 2.011 9 N HA -0.257 4.483 4.740 -0.000 0.000 0.199 9 N C 1.693 177.448 175.510 0.409 0.000 1.047 9 N CA 2.410 55.702 53.050 0.404 0.000 0.863 9 N CB -0.988 37.695 38.487 0.326 0.000 1.056 9 N HN 0.596 nan 8.380 nan 0.000 0.427 10 F N 1.485 121.571 119.950 0.226 0.000 2.147 10 F HA -0.189 4.338 4.527 -0.000 0.000 0.301 10 F C 2.129 178.064 175.800 0.225 0.000 1.084 10 F CA 1.104 59.245 58.000 0.235 0.000 1.268 10 F CB -0.098 38.990 39.000 0.148 0.000 1.009 10 F HN 0.020 nan 8.300 nan 0.000 0.486 11 L N -0.474 120.933 121.223 0.306 0.000 2.046 11 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 11 L C 2.428 179.344 176.870 0.077 0.000 1.077 11 L CA 1.512 56.461 54.840 0.183 0.000 0.747 11 L CB -1.403 40.743 42.059 0.145 0.000 0.896 11 L HN 0.090 nan 8.230 nan 0.000 0.432 12 V N -1.296 118.639 119.914 0.034 0.000 2.270 12 V HA -0.323 3.797 4.120 -0.000 0.000 0.245 12 V C 2.293 178.312 176.094 -0.126 0.000 1.043 12 V CA 1.556 63.799 62.300 -0.095 0.000 1.014 12 V CB -1.150 30.485 31.823 -0.312 0.000 0.645 12 V HN 0.325 nan 8.190 nan 0.000 0.447 13 Y N 1.510 121.679 120.300 -0.219 0.000 2.114 13 Y HA -0.265 4.284 4.550 -0.000 0.000 0.282 13 Y C 2.792 178.590 175.900 -0.171 0.000 1.165 13 Y CA 1.871 59.899 58.100 -0.119 0.000 1.148 13 Y CB -0.272 38.249 38.460 0.102 0.000 0.972 13 Y HN 0.010 nan 8.280 nan 0.000 0.504 14 R N -0.477 119.844 120.500 -0.297 0.000 2.088 14 R HA -0.254 4.086 4.340 -0.000 0.000 0.232 14 R C 2.223 178.418 176.300 -0.174 0.000 1.136 14 R CA 2.063 57.982 56.100 -0.301 0.000 0.926 14 R CB -1.847 28.342 30.300 -0.185 0.000 0.837 14 R HN 0.590 nan 8.270 nan 0.000 0.429 15 Y N 1.787 121.997 120.300 -0.149 0.000 2.139 15 Y HA -0.263 4.287 4.550 -0.000 0.000 0.282 15 Y C 2.247 178.110 175.900 -0.061 0.000 1.179 15 Y CA 1.716 59.763 58.100 -0.087 0.000 1.161 15 Y CB -0.538 37.876 38.460 -0.075 0.000 0.970 15 Y HN -0.009 nan 8.280 nan 0.000 0.511 16 L N 0.095 121.237 121.223 -0.136 0.000 1.989 16 L HA -0.331 4.009 4.340 -0.000 0.000 0.211 16 L C 2.692 179.451 176.870 -0.185 0.000 1.071 16 L CA 2.068 56.830 54.840 -0.129 0.000 0.749 16 L CB -0.815 41.178 42.059 -0.110 0.000 0.890 16 L HN 0.313 nan 8.230 nan 0.000 0.431 17 Q N -0.213 119.409 119.800 -0.296 0.000 2.045 17 Q HA -0.282 4.057 4.340 -0.000 0.000 0.206 17 Q C 2.163 178.014 176.000 -0.248 0.000 0.991 17 Q CA 2.114 57.745 55.803 -0.285 0.000 0.851 17 Q CB -0.266 28.257 28.738 -0.359 0.000 0.911 17 Q HN 0.557 nan 8.270 nan 0.000 0.418 18 E N 0.185 120.232 120.200 -0.256 0.000 2.110 18 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 18 E C 1.944 178.389 176.600 -0.259 0.000 0.988 18 E CA 1.275 57.546 56.400 -0.216 0.000 0.804 18 E CB 0.074 29.678 29.700 -0.160 0.000 0.745 18 E HN 0.169 nan 8.360 nan 0.000 0.458 19 S N -0.785 114.692 115.700 -0.371 0.000 2.562 19 S HA 0.120 4.589 4.470 -0.000 0.000 0.221 19 S C 1.293 175.576 174.600 -0.528 0.000 0.975 19 S CA 0.513 58.473 58.200 -0.401 0.000 0.918 19 S CB 0.732 63.673 63.200 -0.431 0.000 0.772 19 S HN 0.492 nan 8.310 nan 0.000 0.531 20 G N 1.160 109.697 108.800 -0.440 0.000 2.130 20 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.216 20 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.216 20 G C -0.092 174.495 174.900 -0.522 0.000 0.999 20 G CA -0.569 44.267 45.100 -0.440 0.000 0.686 20 G HN 0.446 nan 8.290 nan 0.000 0.515 21 F N 1.866 121.694 119.950 -0.202 0.000 2.669 21 F HA 0.459 4.986 4.527 -0.000 0.000 0.353 21 F C 1.759 177.489 175.800 -0.118 0.000 1.192 21 F CA 0.471 58.388 58.000 -0.139 0.000 1.317 21 F CB 0.621 39.550 39.000 -0.118 0.000 1.652 21 F HN 0.165 nan 8.300 nan 0.000 0.608 22 S N 0.259 115.907 115.700 -0.088 0.000 2.348 22 S HA -0.200 4.270 4.470 -0.000 0.000 0.221 22 S C 2.305 176.920 174.600 0.025 0.000 1.033 22 S CA 1.335 59.471 58.200 -0.106 0.000 1.010 22 S CB -0.180 62.867 63.200 -0.254 0.000 0.891 22 S HN 0.535 nan 8.310 nan 0.000 0.442 23 H N 1.041 120.166 119.070 0.092 0.000 2.390 23 H HA -0.017 4.538 4.556 -0.000 0.000 0.298 23 H C 2.576 178.035 175.328 0.218 0.000 1.106 23 H CA 1.698 57.817 56.048 0.119 0.000 1.297 23 H CB -0.816 28.992 29.762 0.077 0.000 1.375 23 H HN 0.372 nan 8.280 nan 0.000 0.509 24 S N 0.347 116.236 115.700 0.314 0.000 2.362 24 S HA 0.001 4.471 4.470 -0.000 0.000 0.221 24 S C 2.521 177.295 174.600 0.290 0.000 1.032 24 S CA 0.675 59.032 58.200 0.262 0.000 0.973 24 S CB -0.318 62.985 63.200 0.172 0.000 0.849 24 S HN 0.548 nan 8.310 nan 0.000 0.465 25 A N 1.490 124.447 122.820 0.228 0.000 1.927 25 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 25 A C 1.890 179.710 177.584 0.393 0.000 1.185 25 A CA 1.934 54.103 52.037 0.220 0.000 0.639 25 A CB -1.058 17.937 19.000 -0.009 0.000 0.820 25 A HN 0.488 nan 8.150 nan 0.000 0.451 26 F N 1.220 121.291 119.950 0.201 0.000 2.069 26 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 26 F C 2.566 178.476 175.800 0.183 0.000 1.113 26 F CA 2.518 60.634 58.000 0.192 0.000 1.214 26 F CB -0.736 38.353 39.000 0.149 0.000 0.978 26 F HN 0.226 nan 8.300 nan 0.000 0.474 27 T N 0.599 115.308 114.554 0.260 0.000 2.737 27 T HA -0.208 4.142 4.350 -0.000 0.000 0.265 27 T C 1.713 176.446 174.700 0.054 0.000 1.038 27 T CA 1.552 63.717 62.100 0.109 0.000 1.144 27 T CB -0.883 68.109 68.868 0.206 0.000 0.866 27 T HN 0.374 nan 8.240 nan 0.000 0.434 28 F N 2.203 122.182 119.950 0.048 0.000 2.134 28 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 28 F C 2.392 178.180 175.800 -0.021 0.000 1.097 28 F CA 1.264 59.285 58.000 0.036 0.000 1.264 28 F CB -0.949 38.118 39.000 0.111 0.000 1.001 28 F HN 0.179 nan 8.300 nan 0.000 0.479 29 G N 0.700 109.588 108.800 0.147 0.000 2.649 29 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.220 29 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.220 29 G C 1.677 176.352 174.900 -0.374 0.000 1.189 29 G CA 2.545 47.531 45.100 -0.190 0.000 0.777 29 G HN 0.356 nan 8.290 nan 0.000 0.602 30 I N 0.243 120.611 120.570 -0.337 0.000 2.406 30 I HA 0.093 4.262 4.170 -0.000 0.000 0.249 30 I C 2.446 178.301 176.117 -0.436 0.000 1.122 30 I CA 1.338 62.430 61.300 -0.347 0.000 1.431 30 I CB -1.143 36.664 38.000 -0.322 0.000 1.087 30 I HN 0.504 nan 8.210 nan 0.000 0.424 31 E N 1.362 121.315 120.200 -0.411 0.000 2.268 31 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 31 E C 1.851 178.088 176.600 -0.605 0.000 0.995 31 E CA 1.352 57.489 56.400 -0.438 0.000 0.836 31 E CB -0.010 29.535 29.700 -0.258 0.000 0.763 31 E HN 0.720 nan 8.360 nan 0.000 0.491 32 S N -0.603 114.673 115.700 -0.706 0.000 2.574 32 S HA 0.049 4.519 4.470 -0.000 0.000 0.242 32 S C -0.175 174.188 174.600 -0.395 0.000 0.982 32 S CA -0.518 57.304 58.200 -0.630 0.000 0.977 32 S CB -0.064 62.532 63.200 -1.008 0.000 0.814 32 S HN 0.304 nan 8.310 nan 0.000 0.464 33 H N -0.057 118.854 119.070 -0.264 0.000 2.529 33 H HA -0.148 4.408 4.556 -0.000 0.000 0.319 33 H C 1.481 176.697 175.328 -0.187 0.000 1.072 33 H CA 0.784 56.718 56.048 -0.189 0.000 1.126 33 H CB -2.289 27.395 29.762 -0.130 0.000 1.474 33 H HN 0.523 nan 8.280 nan 0.000 0.406 34 I N 0.605 121.051 120.570 -0.206 0.000 2.264 34 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 34 I C 2.481 178.528 176.117 -0.117 0.000 1.111 34 I CA 1.858 63.026 61.300 -0.220 0.000 1.382 34 I CB -0.607 37.079 38.000 -0.523 0.000 1.060 34 I HN 0.738 nan 8.210 nan 0.000 0.418 35 S N -0.755 114.880 115.700 -0.108 0.000 2.402 35 S HA -0.278 4.192 4.470 -0.000 0.000 0.229 35 S C 1.852 176.444 174.600 -0.013 0.000 1.021 35 S CA 1.336 59.510 58.200 -0.044 0.000 0.974 35 S CB -0.748 62.430 63.200 -0.037 0.000 0.800 35 S HN 0.681 nan 8.310 nan 0.000 0.484 36 Q N 1.502 121.292 119.800 -0.016 0.000 2.437 36 Q HA 0.250 4.590 4.340 -0.000 0.000 0.210 36 Q C 0.746 176.739 176.000 -0.012 0.000 0.972 36 Q CA 0.276 56.069 55.803 -0.016 0.000 0.903 36 Q CB -0.221 28.500 28.738 -0.029 0.000 0.967 36 Q HN 0.527 nan 8.270 nan 0.000 0.486 37 S N 0.272 115.971 115.700 -0.000 0.000 2.565 37 S HA 0.090 4.559 4.470 -0.000 0.000 0.276 37 S C 0.143 174.734 174.600 -0.015 0.000 1.326 37 S CA -0.576 57.626 58.200 0.003 0.000 1.045 37 S CB 0.398 63.621 63.200 0.038 0.000 0.918 37 S HN 0.250 nan 8.310 nan 0.000 0.505 38 N N 3.453 122.134 118.700 -0.032 0.000 3.193 38 N HA 0.172 4.912 4.740 -0.000 0.000 0.312 38 N C -1.047 174.405 175.510 -0.096 0.000 1.261 38 N CA 0.037 53.057 53.050 -0.050 0.000 1.208 38 N CB -0.508 37.955 38.487 -0.041 0.000 1.471 38 N HN 0.298 nan 8.380 nan 0.000 0.548 39 I N 0.356 120.842 120.570 -0.139 0.000 2.569 39 I HA 0.387 4.557 4.170 -0.000 0.000 0.296 39 I C 0.035 175.976 176.117 -0.293 0.000 1.028 39 I CA -1.338 59.772 61.300 -0.317 0.000 1.082 39 I CB 1.557 39.174 38.000 -0.638 0.000 1.264 39 I HN 0.243 nan 8.210 nan 0.000 0.429 40 N N 2.469 120.988 118.700 -0.303 0.000 2.501 40 N HA 0.411 5.151 4.740 -0.000 0.000 0.245 40 N C 0.939 176.345 175.510 -0.173 0.000 0.974 40 N CA 0.066 53.014 53.050 -0.170 0.000 0.941 40 N CB 1.977 40.408 38.487 -0.094 0.000 1.122 40 N HN 0.918 nan 8.380 nan 0.000 0.507 41 G N 1.023 109.814 108.800 -0.014 0.000 2.494 41 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.216 41 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.216 41 G C 1.309 176.309 174.900 0.166 0.000 1.140 41 G CA 1.099 46.336 45.100 0.228 0.000 0.801 41 G HN 0.627 nan 8.290 nan 0.000 0.536 42 T N -0.320 114.291 114.554 0.094 0.000 2.962 42 T HA 0.063 4.413 4.350 -0.000 0.000 0.270 42 T C 2.321 177.051 174.700 0.049 0.000 1.088 42 T CA 0.645 62.786 62.100 0.067 0.000 1.127 42 T CB -0.175 68.720 68.868 0.046 0.000 0.883 42 T HN 0.185 nan 8.240 nan 0.000 0.493 43 L N 0.772 122.013 121.223 0.030 0.000 2.109 43 L HA 0.140 4.480 4.340 -0.000 0.000 0.207 43 L C 0.899 177.794 176.870 0.042 0.000 1.086 43 L CA 0.311 55.160 54.840 0.016 0.000 0.760 43 L CB -0.204 41.842 42.059 -0.022 0.000 0.910 43 L HN 0.167 nan 8.230 nan 0.000 0.437 44 V N 2.014 121.977 119.914 0.081 0.000 2.397 44 V HA 0.093 4.212 4.120 -0.000 0.000 0.262 44 V C -1.892 174.290 176.094 0.147 0.000 1.047 44 V CA -1.167 61.227 62.300 0.157 0.000 1.003 44 V CB -0.106 31.937 31.823 0.368 0.000 1.037 44 V HN 0.067 nan 8.190 nan 0.000 0.480 45 P HA 0.260 nan 4.420 nan 0.000 0.273 45 P C -2.494 174.855 177.300 0.081 0.000 1.250 45 P CA -1.291 61.855 63.100 0.078 0.000 0.793 45 P CB -0.230 31.505 31.700 0.057 0.000 1.011 46 P HA -0.020 nan 4.420 nan 0.000 0.269 46 P C 0.341 177.674 177.300 0.054 0.000 1.211 46 P CA 0.862 63.988 63.100 0.044 0.000 0.781 46 P CB -0.166 31.552 31.700 0.029 0.000 0.877 47 A N 1.324 124.178 122.820 0.057 0.000 3.367 47 A HA -0.316 4.004 4.320 -0.000 0.000 0.270 47 A C 1.989 179.633 177.584 0.100 0.000 1.135 47 A CA 1.921 54.010 52.037 0.086 0.000 0.990 47 A CB -2.472 16.567 19.000 0.066 0.000 1.026 47 A HN 0.657 nan 8.150 nan 0.000 0.763 48 A N -1.391 121.485 122.820 0.094 0.000 1.923 48 A HA -0.179 4.141 4.320 -0.000 0.000 0.222 48 A C 2.028 179.658 177.584 0.077 0.000 1.258 48 A CA 2.552 54.644 52.037 0.092 0.000 0.670 48 A CB -0.538 18.535 19.000 0.123 0.000 0.834 48 A HN 1.603 nan 8.150 nan 0.000 0.470 49 L N -0.153 121.122 121.223 0.086 0.000 2.056 49 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 49 L C 2.663 179.525 176.870 -0.013 0.000 1.078 49 L CA 2.115 56.969 54.840 0.023 0.000 0.749 49 L CB -0.550 41.493 42.059 -0.027 0.000 0.901 49 L HN 0.373 nan 8.230 nan 0.000 0.433 50 I N -0.938 119.644 120.570 0.020 0.000 2.226 50 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 50 I C 2.705 178.830 176.117 0.013 0.000 1.100 50 I CA 1.210 62.514 61.300 0.006 0.000 1.374 50 I CB -2.104 35.935 38.000 0.064 0.000 1.057 50 I HN 0.636 nan 8.210 nan 0.000 0.413 51 S N 0.170 115.887 115.700 0.029 0.000 2.461 51 S HA -0.055 4.414 4.470 -0.000 0.000 0.228 51 S C 1.993 176.603 174.600 0.016 0.000 1.005 51 S CA 1.096 59.310 58.200 0.024 0.000 0.942 51 S CB -0.691 62.528 63.200 0.031 0.000 0.776 51 S HN 0.483 nan 8.310 nan 0.000 0.514 52 I N 0.786 121.363 120.570 0.012 0.000 2.480 52 I HA 0.207 4.377 4.170 -0.000 0.000 0.251 52 I C 2.234 178.347 176.117 -0.006 0.000 1.124 52 I CA 0.351 61.653 61.300 0.002 0.000 1.444 52 I CB -1.214 36.789 38.000 0.005 0.000 1.098 52 I HN 0.397 nan 8.210 nan 0.000 0.428 53 L N 0.416 121.630 121.223 -0.015 0.000 2.362 53 L HA -0.129 4.211 4.340 -0.000 0.000 0.219 53 L C 2.342 179.205 176.870 -0.012 0.000 1.134 53 L CA 1.659 56.483 54.840 -0.027 0.000 0.807 53 L CB -0.615 41.407 42.059 -0.062 0.000 0.927 53 L HN 0.329 nan 8.230 nan 0.000 0.447 54 Q N -0.363 119.437 119.800 -0.001 0.000 2.062 54 Q HA -0.128 4.212 4.340 -0.000 0.000 0.196 54 Q C 2.068 178.081 176.000 0.021 0.000 0.967 54 Q CA 1.618 57.427 55.803 0.010 0.000 0.832 54 Q CB 0.025 28.771 28.738 0.014 0.000 0.899 54 Q HN 0.383 nan 8.270 nan 0.000 0.442 55 K N -0.736 119.676 120.400 0.019 0.000 2.288 55 K HA 0.031 4.351 4.320 -0.000 0.000 0.201 55 K C 1.890 178.519 176.600 0.048 0.000 1.048 55 K CA 0.794 57.099 56.287 0.030 0.000 0.956 55 K CB -0.142 32.364 32.500 0.011 0.000 0.746 55 K HN 0.358 nan 8.250 nan 0.000 0.461 56 G N 1.653 110.471 108.800 0.031 0.000 2.421 56 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.216 56 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.216 56 G C 1.399 176.356 174.900 0.095 0.000 1.171 56 G CA 0.379 45.512 45.100 0.055 0.000 0.775 56 G HN 0.123 nan 8.290 nan 0.000 0.543 57 L N 0.143 121.400 121.223 0.057 0.000 2.201 57 L HA 0.063 4.403 4.340 -0.000 0.000 0.212 57 L C 2.877 179.781 176.870 0.057 0.000 1.105 57 L CA 1.530 56.398 54.840 0.047 0.000 0.775 57 L CB -0.232 41.841 42.059 0.023 0.000 0.913 57 L HN 0.277 nan 8.230 nan 0.000 0.440 58 Q N -2.381 117.462 119.800 0.072 0.000 2.137 58 Q HA -0.199 4.141 4.340 -0.000 0.000 0.198 58 Q C 1.832 177.896 176.000 0.107 0.000 0.960 58 Q CA 1.212 57.058 55.803 0.072 0.000 0.847 58 Q CB -0.170 28.607 28.738 0.064 0.000 0.915 58 Q HN 0.539 nan 8.270 nan 0.000 0.448 59 Y N 0.701 121.000 120.300 -0.001 0.000 2.574 59 Y HA -0.172 4.378 4.550 -0.000 0.000 0.294 59 Y C 1.633 177.532 175.900 -0.001 0.000 1.142 59 Y CA 0.555 58.655 58.100 -0.000 0.000 1.314 59 Y CB 0.204 38.664 38.460 0.000 0.000 0.991 59 Y HN -0.129 nan 8.280 nan 0.000 0.555 60 V N -0.289 119.648 119.914 0.038 0.000 2.273 60 V HA -0.226 3.894 4.120 -0.000 0.000 0.242 60 V C 1.884 177.938 176.094 -0.066 0.000 1.035 60 V CA 2.018 64.299 62.300 -0.032 0.000 1.013 60 V CB -0.672 31.158 31.823 0.011 0.000 0.652 60 V HN 0.209 nan 8.190 nan 0.000 0.452 61 E N 0.768 120.949 120.200 -0.031 0.000 2.331 61 E HA -0.145 4.205 4.350 -0.000 0.000 0.199 61 E C 2.102 178.671 176.600 -0.051 0.000 1.008 61 E CA 1.146 57.527 56.400 -0.032 0.000 0.843 61 E CB -0.292 29.401 29.700 -0.011 0.000 0.761 61 E HN 0.618 nan 8.360 nan 0.000 0.507 62 A N 0.909 123.681 122.820 -0.080 0.000 1.935 62 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 62 A C 1.792 179.291 177.584 -0.140 0.000 1.178 62 A CA 0.852 52.830 52.037 -0.099 0.000 0.640 62 A CB -0.028 18.913 19.000 -0.098 0.000 0.825 62 A HN 0.091 nan 8.150 nan 0.000 0.447 63 E N -0.649 119.429 120.200 -0.204 0.000 2.371 63 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 63 E C 1.648 178.184 176.600 -0.106 0.000 1.012 63 E CA 0.762 57.052 56.400 -0.182 0.000 0.860 63 E CB -0.028 29.526 29.700 -0.243 0.000 0.811 63 E HN 0.471 nan 8.360 nan 0.000 0.502 64 I N 0.286 120.805 120.570 -0.086 0.000 2.584 64 I HA -0.122 4.048 4.170 -0.000 0.000 0.255 64 I C 2.488 178.579 176.117 -0.043 0.000 1.145 64 I CA 1.288 62.556 61.300 -0.055 0.000 1.462 64 I CB -0.517 37.458 38.000 -0.043 0.000 1.102 64 I HN 0.313 nan 8.210 nan 0.000 0.433 65 S N 0.884 116.558 115.700 -0.044 0.000 2.503 65 S HA -0.066 4.404 4.470 -0.000 0.000 0.217 65 S C 2.009 176.590 174.600 -0.031 0.000 0.999 65 S CA 0.768 58.948 58.200 -0.032 0.000 0.914 65 S CB -0.623 62.562 63.200 -0.025 0.000 0.782 65 S HN 0.682 nan 8.310 nan 0.000 0.520 66 I N -0.937 119.608 120.570 -0.041 0.000 2.876 66 I HA 0.377 4.546 4.170 -0.000 0.000 0.264 66 I C 0.545 176.643 176.117 -0.031 0.000 1.204 66 I CA -0.356 60.922 61.300 -0.036 0.000 1.485 66 I CB -2.119 35.856 38.000 -0.042 0.000 1.103 66 I HN 0.327 nan 8.210 nan 0.000 0.446 67 N N 0.000 118.679 118.700 -0.035 0.000 1.763 67 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 67 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 67 N CB 0.000 38.468 38.487 -0.031 0.000 1.341 67 N HN 0.000 nan 8.380 nan 0.000 0.667