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 2pq3_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKM 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.000 3 Q C 0.000 176.007 176.000 0.011 0.000 0.000 3 Q CA 0.000 55.807 55.803 0.006 0.000 0.000 3 Q CB 0.000 28.739 28.738 0.002 0.000 0.000 4 L N 2.355 123.589 121.223 0.019 0.000 2.485 4 L HA 0.235 4.585 4.340 0.017 0.000 0.275 4 L C 0.879 177.744 176.870 -0.008 0.000 1.207 4 L CA 0.267 55.119 54.840 0.020 0.000 0.855 4 L CB 0.334 42.425 42.059 0.053 0.000 1.114 4 L HN 0.769 nan 8.230 nan 0.000 0.485 5 T N -1.837 112.697 114.554 -0.035 0.000 2.874 5 T HA 0.143 4.503 4.350 0.017 0.000 0.281 5 T C 0.980 175.647 174.700 -0.055 0.000 0.994 5 T CA -0.873 61.203 62.100 -0.041 0.000 1.015 5 T CB 1.395 70.235 68.868 -0.047 0.000 1.028 5 T HN 0.538 nan 8.240 nan 0.000 0.523 6 E N 0.440 120.617 120.200 -0.038 0.000 2.118 6 E HA -0.197 4.163 4.350 0.017 0.000 0.195 6 E C 1.863 178.425 176.600 -0.064 0.000 0.992 6 E CA 1.496 57.874 56.400 -0.036 0.000 0.804 6 E CB -0.166 29.521 29.700 -0.023 0.000 0.741 6 E HN 0.935 nan 8.360 nan 0.000 0.458 7 E N 0.853 121.007 120.200 -0.076 0.000 2.106 7 E HA -0.207 4.153 4.350 0.017 0.000 0.192 7 E C 2.053 178.543 176.600 -0.183 0.000 0.984 7 E CA 0.915 57.258 56.400 -0.095 0.000 0.806 7 E CB 0.110 29.766 29.700 -0.072 0.000 0.750 7 E HN 0.265 nan 8.360 nan 0.000 0.458 8 Q N 0.179 119.823 119.800 -0.260 0.000 2.050 8 Q HA -0.141 4.210 4.340 0.017 0.000 0.202 8 Q C 2.331 177.906 176.000 -0.708 0.000 0.980 8 Q CA 1.558 57.006 55.803 -0.591 0.000 0.840 8 Q CB -0.064 28.367 28.738 -0.512 0.000 0.898 8 Q HN 0.392 nan 8.270 nan 0.000 0.424 9 I N 0.525 120.930 120.570 -0.275 0.000 2.208 9 I HA -0.299 3.881 4.170 0.017 0.000 0.245 9 I C 2.374 178.511 176.117 0.035 0.000 1.097 9 I CA 1.040 62.325 61.300 -0.025 0.000 1.363 9 I CB -0.372 37.663 38.000 0.059 0.000 1.051 9 I HN 0.177 nan 8.210 nan 0.000 0.413 10 A N 0.283 123.079 122.820 -0.041 0.000 1.930 10 A HA -0.208 4.122 4.320 0.017 0.000 0.217 10 A C 2.212 179.803 177.584 0.010 0.000 1.175 10 A CA 1.616 53.646 52.037 -0.013 0.000 0.627 10 A CB -0.511 18.471 19.000 -0.031 0.000 0.815 10 A HN 0.439 nan 8.150 nan 0.000 0.443 11 E N -1.052 119.112 120.200 -0.059 0.000 2.107 11 E HA -0.111 4.249 4.350 0.017 0.000 0.191 11 E C 1.642 178.391 176.600 0.248 0.000 0.982 11 E CA 0.948 57.364 56.400 0.026 0.000 0.809 11 E CB -0.230 29.432 29.700 -0.063 0.000 0.756 11 E HN 0.626 nan 8.360 nan 0.000 0.459 12 F N 1.550 121.656 119.950 0.260 0.000 2.134 12 F HA -0.141 4.397 4.527 0.018 0.000 0.299 12 F C 2.349 178.482 175.800 0.553 0.000 1.097 12 F CA 1.013 59.293 58.000 0.467 0.000 1.264 12 F CB -0.861 38.410 39.000 0.451 0.000 1.001 12 F HN -0.090 nan 8.300 nan 0.000 0.479 13 K N 0.812 121.512 120.400 0.499 0.000 2.032 13 K HA -0.233 4.097 4.320 0.017 0.000 0.209 13 K C 2.031 178.678 176.600 0.079 0.000 1.048 13 K CA 1.812 58.083 56.287 -0.026 0.000 0.927 13 K CB -0.429 31.894 32.500 -0.294 0.000 0.712 13 K HN 0.190 nan 8.250 nan 0.000 0.441 14 E N -0.739 119.532 120.200 0.118 0.000 2.106 14 E HA -0.048 4.313 4.350 0.017 0.000 0.192 14 E C 1.664 178.350 176.600 0.144 0.000 0.984 14 E CA 1.184 57.638 56.400 0.088 0.000 0.806 14 E CB -0.219 29.517 29.700 0.060 0.000 0.750 14 E HN 0.389 nan 8.360 nan 0.000 0.458 15 A N 0.109 123.075 122.820 0.244 0.000 1.873 15 A HA -0.133 4.197 4.320 0.017 0.000 0.215 15 A C 2.077 179.830 177.584 0.281 0.000 1.186 15 A CA 1.221 53.417 52.037 0.266 0.000 0.616 15 A CB -0.929 18.271 19.000 0.333 0.000 0.823 15 A HN 0.479 nan 8.150 nan 0.000 0.442 16 F N 1.414 121.428 119.950 0.107 0.000 2.091 16 F HA -0.203 4.329 4.527 0.009 0.000 0.299 16 F C 2.508 178.325 175.800 0.029 0.000 1.103 16 F CA 2.088 60.074 58.000 -0.023 0.000 1.228 16 F CB -0.291 38.697 39.000 -0.020 0.000 0.984 16 F HN 0.191 nan 8.300 nan 0.000 0.477 17 S N 0.655 116.501 115.700 0.243 0.000 2.447 17 S HA -0.105 4.375 4.470 0.017 0.000 0.233 17 S C 2.042 176.599 174.600 -0.072 0.000 1.006 17 S CA 0.956 59.211 58.200 0.092 0.000 0.957 17 S CB -0.482 62.752 63.200 0.057 0.000 0.773 17 S HN 0.373 nan 8.310 nan 0.000 0.507 18 L N -0.515 120.634 121.223 -0.124 0.000 2.127 18 L HA -0.095 4.255 4.340 0.017 0.000 0.211 18 L C 1.221 177.654 176.870 -0.729 0.000 1.089 18 L CA 1.288 55.876 54.840 -0.419 0.000 0.757 18 L CB -0.365 41.381 42.059 -0.522 0.000 0.899 18 L HN 0.328 nan 8.230 nan 0.000 0.434 19 F N -1.682 118.170 119.950 -0.163 0.000 2.653 19 F HA 0.122 4.658 4.527 0.014 0.000 0.304 19 F C 0.705 176.363 175.800 -0.236 0.000 1.092 19 F CA -0.639 57.242 58.000 -0.197 0.000 1.279 19 F CB 0.133 38.988 39.000 -0.242 0.000 1.044 19 F HN -0.104 nan 8.300 nan 0.000 0.564 20 D N 0.948 121.263 120.400 -0.142 0.000 2.494 20 D HA 0.102 4.753 4.640 0.017 0.000 0.217 20 D C 1.083 177.345 176.300 -0.064 0.000 1.153 20 D CA 0.154 54.089 54.000 -0.108 0.000 0.954 20 D CB 0.462 41.231 40.800 -0.052 0.000 1.034 20 D HN 0.109 nan 8.370 nan 0.000 0.518 21 K N 1.039 121.407 120.400 -0.054 0.000 2.211 21 K HA -0.109 4.221 4.320 0.017 0.000 0.203 21 K C 0.770 177.351 176.600 -0.031 0.000 1.050 21 K CA 1.310 57.568 56.287 -0.048 0.000 0.945 21 K CB 0.311 32.792 32.500 -0.031 0.000 0.732 21 K HN 0.407 nan 8.250 nan 0.000 0.451 22 D N -1.775 118.616 120.400 -0.016 0.000 2.395 22 D HA 0.082 4.732 4.640 0.017 0.000 0.213 22 D C 0.813 177.115 176.300 0.004 0.000 1.110 22 D CA 0.341 54.339 54.000 -0.005 0.000 0.835 22 D CB 0.418 41.219 40.800 0.002 0.000 0.965 22 D HN 0.129 nan 8.370 nan 0.000 0.505 23 G N 1.910 110.714 108.800 0.007 0.000 2.160 23 G HA2 -0.298 3.672 3.960 0.017 0.000 0.251 23 G HA3 -0.298 3.672 3.960 0.017 0.000 0.251 23 G C 0.342 175.266 174.900 0.039 0.000 1.008 23 G CA 0.515 45.625 45.100 0.017 0.000 0.724 23 G HN 0.553 nan 8.290 nan 0.000 0.514 24 D N -1.049 119.385 120.400 0.057 0.000 2.368 24 D HA 0.412 5.062 4.640 0.017 0.000 0.218 24 D C 1.674 178.042 176.300 0.114 0.000 1.112 24 D CA 0.302 54.343 54.000 0.068 0.000 0.834 24 D CB -0.352 40.481 40.800 0.055 0.000 0.953 24 D HN 1.477 nan 8.370 nan 0.000 0.505 25 G N -0.661 108.244 108.800 0.176 0.000 2.141 25 G HA2 -0.210 3.760 3.960 0.017 0.000 0.242 25 G HA3 -0.210 3.760 3.960 0.017 0.000 0.242 25 G C 0.117 175.285 174.900 0.446 0.000 0.982 25 G CA 0.318 45.593 45.100 0.291 0.000 0.662 25 G HN 0.487 nan 8.290 nan 0.000 0.527 26 T N 0.888 115.638 114.554 0.327 0.000 2.881 26 T HA 0.642 5.003 4.350 0.017 0.000 0.290 26 T C 0.332 175.065 174.700 0.056 0.000 1.000 26 T CA 0.011 62.272 62.100 0.269 0.000 0.978 26 T CB 2.045 71.008 68.868 0.159 0.000 0.997 26 T HN 0.946 nan 8.240 nan 0.000 0.443 27 I N -0.130 120.395 120.570 -0.075 0.000 3.100 27 I HA 0.828 5.008 4.170 0.017 0.000 0.312 27 I C 0.430 176.492 176.117 -0.091 0.000 1.063 27 I CA -1.084 60.082 61.300 -0.222 0.000 1.031 27 I CB 1.822 39.490 38.000 -0.553 0.000 1.243 27 I HN 0.607 nan 8.210 nan 0.000 0.483 28 T N -1.269 113.230 114.554 -0.092 0.000 2.904 28 T HA 0.203 4.563 4.350 0.017 0.000 0.290 28 T C 1.232 175.895 174.700 -0.062 0.000 1.018 28 T CA 0.077 62.145 62.100 -0.053 0.000 1.075 28 T CB 1.191 70.032 68.868 -0.045 0.000 0.986 28 T HN 0.880 nan 8.240 nan 0.000 0.523 29 T N -0.223 114.313 114.554 -0.029 0.000 2.881 29 T HA -0.095 4.265 4.350 0.017 0.000 0.270 29 T C 1.576 176.246 174.700 -0.050 0.000 1.068 29 T CA 0.826 62.911 62.100 -0.024 0.000 1.131 29 T CB -0.457 68.408 68.868 -0.005 0.000 0.871 29 T HN 0.717 nan 8.240 nan 0.000 0.479 30 K N 1.022 121.388 120.400 -0.056 0.000 2.362 30 K HA 0.017 4.347 4.320 0.017 0.000 0.200 30 K C 2.061 178.592 176.600 -0.115 0.000 1.046 30 K CA 0.996 57.242 56.287 -0.068 0.000 0.952 30 K CB 0.017 32.485 32.500 -0.053 0.000 0.753 30 K HN 0.556 nan 8.250 nan 0.000 0.466 31 E N 0.289 120.395 120.200 -0.155 0.000 2.474 31 E HA -0.037 4.323 4.350 0.017 0.000 0.195 31 E C 1.368 177.783 176.600 -0.307 0.000 1.039 31 E CA -0.087 56.145 56.400 -0.279 0.000 0.881 31 E CB 0.252 29.776 29.700 -0.293 0.000 0.970 31 E HN 0.101 nan 8.360 nan 0.000 0.486 32 L N 0.876 121.993 121.223 -0.177 0.000 2.046 32 L HA -0.044 4.306 4.340 0.017 0.000 0.208 32 L C 2.134 178.939 176.870 -0.109 0.000 1.077 32 L CA 2.131 56.901 54.840 -0.116 0.000 0.747 32 L CB -0.817 41.234 42.059 -0.012 0.000 0.896 32 L HN 0.096 nan 8.230 nan 0.000 0.432 33 G N -1.894 106.840 108.800 -0.111 0.000 2.422 33 G HA2 -0.254 3.716 3.960 0.017 0.000 0.218 33 G HA3 -0.254 3.716 3.960 0.017 0.000 0.218 33 G C 1.405 176.215 174.900 -0.148 0.000 1.146 33 G CA 1.218 46.262 45.100 -0.093 0.000 0.769 33 G HN 0.458 nan 8.290 nan 0.000 0.547 34 T N 0.872 115.255 114.554 -0.285 0.000 2.788 34 T HA -0.094 4.266 4.350 0.017 0.000 0.268 34 T C 2.504 176.961 174.700 -0.404 0.000 1.044 34 T CA 1.096 62.939 62.100 -0.428 0.000 1.139 34 T CB -0.249 68.123 68.868 -0.827 0.000 0.867 34 T HN 0.068 nan 8.240 nan 0.000 0.454 35 V N 1.764 121.440 119.914 -0.397 0.000 2.343 35 V HA -0.178 3.953 4.120 0.017 0.000 0.247 35 V C 2.602 178.729 176.094 0.054 0.000 1.051 35 V CA 1.401 63.632 62.300 -0.116 0.000 1.036 35 V CB -0.566 31.159 31.823 -0.164 0.000 0.654 35 V HN 0.422 nan 8.190 nan 0.000 0.451 36 M N -0.564 119.062 119.600 0.044 0.000 2.117 36 M HA -0.125 4.366 4.480 0.017 0.000 0.262 36 M C 2.264 178.607 176.300 0.072 0.000 1.065 36 M CA 1.639 56.995 55.300 0.092 0.000 1.114 36 M CB -1.311 31.325 32.600 0.061 0.000 1.361 36 M HN 0.277 nan 8.290 nan 0.000 0.408 37 R N 0.114 120.630 120.500 0.026 0.000 2.115 37 R HA -0.072 4.279 4.340 0.017 0.000 0.230 37 R C 2.311 178.654 176.300 0.072 0.000 1.111 37 R CA 1.637 57.758 56.100 0.035 0.000 0.976 37 R CB -0.399 29.902 30.300 0.002 0.000 0.870 37 R HN 0.509 nan 8.270 nan 0.000 0.445 38 S N 0.382 116.141 115.700 0.099 0.000 2.515 38 S HA -0.010 4.471 4.470 0.017 0.000 0.231 38 S C 1.676 176.374 174.600 0.164 0.000 0.987 38 S CA 0.633 58.925 58.200 0.154 0.000 0.936 38 S CB -0.074 63.275 63.200 0.249 0.000 0.766 38 S HN 0.245 nan 8.310 nan 0.000 0.528 39 L N 0.764 122.092 121.223 0.176 0.000 2.592 39 L HA 0.347 4.697 4.340 0.017 0.000 0.227 39 L C 1.820 178.779 176.870 0.148 0.000 1.127 39 L CA 0.372 55.333 54.840 0.203 0.000 0.884 39 L CB -0.363 41.861 42.059 0.276 0.000 1.065 39 L HN 0.581 nan 8.230 nan 0.000 0.457 40 G N -0.340 108.526 108.800 0.109 0.000 2.157 40 G HA2 -0.252 3.718 3.960 0.017 0.000 0.248 40 G HA3 -0.252 3.718 3.960 0.017 0.000 0.248 40 G C 0.207 175.149 174.900 0.070 0.000 0.979 40 G CA -0.143 45.006 45.100 0.082 0.000 0.650 40 G HN 0.416 nan 8.290 nan 0.000 0.529 41 Q N -0.764 119.080 119.800 0.073 0.000 2.199 41 Q HA 0.594 4.944 4.340 0.017 0.000 0.232 41 Q C -0.031 175.990 176.000 0.035 0.000 0.969 41 Q CA -0.618 55.217 55.803 0.052 0.000 0.925 41 Q CB 0.861 29.630 28.738 0.051 0.000 1.198 41 Q HN 0.141 nan 8.270 nan 0.000 0.494 42 N N 1.158 119.872 118.700 0.023 0.000 2.703 42 N HA 0.229 4.979 4.740 0.017 0.000 0.283 42 N C -2.630 172.884 175.510 0.006 0.000 1.851 42 N CA -1.368 51.690 53.050 0.013 0.000 0.826 42 N CB 0.673 39.169 38.487 0.014 0.000 1.239 42 N HN 0.310 nan 8.380 nan 0.000 0.495 43 P HA 0.162 nan 4.420 nan 0.000 0.272 43 P C 0.009 177.306 177.300 -0.005 0.000 1.223 43 P CA -0.095 63.004 63.100 -0.002 0.000 0.784 43 P CB 0.629 32.327 31.700 -0.004 0.000 0.923 44 T N -1.897 112.654 114.554 -0.006 0.000 2.849 44 T HA 0.107 4.467 4.350 0.017 0.000 0.284 44 T C 1.228 175.922 174.700 -0.010 0.000 1.004 44 T CA -0.555 61.541 62.100 -0.007 0.000 1.021 44 T CB 0.936 69.800 68.868 -0.006 0.000 1.013 44 T HN 0.375 nan 8.240 nan 0.000 0.527 45 E N 0.690 120.884 120.200 -0.010 0.000 2.097 45 E HA -0.210 4.150 4.350 0.017 0.000 0.196 45 E C 2.417 179.011 176.600 -0.010 0.000 1.000 45 E CA 1.494 57.887 56.400 -0.012 0.000 0.804 45 E CB -0.599 29.095 29.700 -0.011 0.000 0.740 45 E HN 0.826 nan 8.360 nan 0.000 0.454 46 A N 1.506 124.321 122.820 -0.009 0.000 1.873 46 A HA -0.266 4.064 4.320 0.017 0.000 0.218 46 A C 1.994 179.572 177.584 -0.010 0.000 1.193 46 A CA 1.966 53.998 52.037 -0.009 0.000 0.629 46 A CB -0.620 18.375 19.000 -0.008 0.000 0.826 46 A HN 0.266 nan 8.150 nan 0.000 0.447 47 E N -0.355 119.839 120.200 -0.010 0.000 2.110 47 E HA -0.135 4.225 4.350 0.017 0.000 0.193 47 E C 2.010 178.603 176.600 -0.011 0.000 0.988 47 E CA 1.033 57.426 56.400 -0.012 0.000 0.804 47 E CB -0.310 29.382 29.700 -0.013 0.000 0.745 47 E HN 0.626 nan 8.360 nan 0.000 0.458 48 L N 1.038 122.255 121.223 -0.009 0.000 2.012 48 L HA -0.258 4.092 4.340 0.017 0.000 0.210 48 L C 2.663 179.531 176.870 -0.005 0.000 1.073 48 L CA 1.015 55.851 54.840 -0.006 0.000 0.748 48 L CB -0.388 41.664 42.059 -0.010 0.000 0.891 48 L HN 0.148 nan 8.230 nan 0.000 0.431 49 Q N -0.153 119.643 119.800 -0.007 0.000 2.096 49 Q HA -0.233 4.117 4.340 0.017 0.000 0.204 49 Q C 1.898 177.894 176.000 -0.006 0.000 0.982 49 Q CA 1.637 57.436 55.803 -0.006 0.000 0.850 49 Q CB -0.524 28.209 28.738 -0.007 0.000 0.901 49 Q HN 0.505 nan 8.270 nan 0.000 0.422 50 D N -0.013 120.382 120.400 -0.009 0.000 2.117 50 D HA -0.110 4.540 4.640 0.017 0.000 0.197 50 D C 2.014 178.306 176.300 -0.013 0.000 0.987 50 D CA 1.028 55.021 54.000 -0.012 0.000 0.829 50 D CB -0.158 40.633 40.800 -0.015 0.000 0.961 50 D HN 0.240 nan 8.370 nan 0.000 0.460 51 M N -0.115 119.478 119.600 -0.012 0.000 2.117 51 M HA -0.112 4.378 4.480 0.017 0.000 0.262 51 M C 2.292 178.597 176.300 0.008 0.000 1.065 51 M CA 1.092 56.387 55.300 -0.009 0.000 1.114 51 M CB -0.155 32.445 32.600 -0.000 0.000 1.361 51 M HN -0.008 nan 8.290 nan 0.000 0.408 52 I N 0.421 120.998 120.570 0.011 0.000 2.315 52 I HA -0.296 3.885 4.170 0.017 0.000 0.248 52 I C 1.896 178.020 176.117 0.011 0.000 1.117 52 I CA 0.860 62.170 61.300 0.018 0.000 1.404 52 I CB -0.580 37.426 38.000 0.011 0.000 1.071 52 I HN 0.350 nan 8.210 nan 0.000 0.419 53 N N 0.984 119.686 118.700 0.003 0.000 2.104 53 N HA -0.196 4.554 4.740 0.017 0.000 0.190 53 N C 1.661 177.171 175.510 -0.001 0.000 1.024 53 N CA 1.365 54.415 53.050 0.000 0.000 0.853 53 N CB -0.309 38.176 38.487 -0.004 0.000 1.008 53 N HN 0.488 nan 8.380 nan 0.000 0.424 54 E N 0.116 120.313 120.200 -0.005 0.000 2.107 54 E HA -0.080 4.280 4.350 0.017 0.000 0.191 54 E C 1.729 178.328 176.600 -0.003 0.000 0.982 54 E CA 1.198 57.591 56.400 -0.011 0.000 0.809 54 E CB 0.147 29.831 29.700 -0.027 0.000 0.756 54 E HN 0.352 nan 8.360 nan 0.000 0.459 55 V N -1.681 118.241 119.914 0.013 0.000 3.660 55 V HA 0.133 4.263 4.120 0.017 0.000 0.276 55 V C 0.398 176.516 176.094 0.040 0.000 1.317 55 V CA 0.443 62.762 62.300 0.031 0.000 1.097 55 V CB 0.435 32.299 31.823 0.068 0.000 0.863 55 V HN -0.027 nan 8.190 nan 0.000 0.438 56 D N 0.289 120.706 120.400 0.030 0.000 2.861 56 D HA 0.564 5.214 4.640 0.017 0.000 0.357 56 D C 1.397 177.707 176.300 0.017 0.000 1.250 56 D CA 0.421 54.438 54.000 0.029 0.000 0.802 56 D CB 0.908 41.727 40.800 0.030 0.000 1.141 56 D HN 0.229 nan 8.370 nan 0.000 0.489 57 A N 0.565 123.393 122.820 0.014 0.000 1.986 57 A HA -0.180 4.151 4.320 0.017 0.000 0.220 57 A C 1.633 179.222 177.584 0.008 0.000 1.171 57 A CA 1.391 53.432 52.037 0.008 0.000 0.640 57 A CB -0.122 18.881 19.000 0.005 0.000 0.811 57 A HN 0.451 nan 8.150 nan 0.000 0.451 58 D N -1.247 119.160 120.400 0.011 0.000 2.340 58 D HA 0.209 4.859 4.640 0.017 0.000 0.220 58 D C 1.133 177.438 176.300 0.010 0.000 1.039 58 D CA 0.869 54.875 54.000 0.010 0.000 0.866 58 D CB -0.040 40.767 40.800 0.012 0.000 0.913 58 D HN 0.618 nan 8.370 nan 0.000 0.523 59 G N 2.266 111.073 108.800 0.011 0.000 2.225 59 G HA2 -0.255 3.716 3.960 0.017 0.000 0.264 59 G HA3 -0.255 3.716 3.960 0.017 0.000 0.264 59 G C 0.699 175.605 174.900 0.010 0.000 1.060 59 G CA -0.124 44.981 45.100 0.009 0.000 0.833 59 G HN 0.207 nan 8.290 nan 0.000 0.498 60 N N 0.325 119.033 118.700 0.014 0.000 2.412 60 N HA 0.200 4.951 4.740 0.017 0.000 0.184 60 N C 1.955 177.473 175.510 0.014 0.000 1.101 60 N CA 1.352 54.411 53.050 0.015 0.000 0.881 60 N CB 0.083 38.582 38.487 0.020 0.000 0.969 60 N HN 1.571 nan 8.380 nan 0.000 0.459 61 G N 1.051 109.859 108.800 0.013 0.000 2.153 61 G HA2 -0.277 3.693 3.960 0.017 0.000 0.252 61 G HA3 -0.277 3.693 3.960 0.017 0.000 0.252 61 G C 0.206 175.112 174.900 0.011 0.000 0.994 61 G CA 1.050 46.155 45.100 0.008 0.000 0.698 61 G HN 0.535 nan 8.290 nan 0.000 0.521 62 T N -1.809 112.760 114.554 0.025 0.000 2.924 62 T HA 0.796 5.156 4.350 0.017 0.000 0.291 62 T C -0.380 174.361 174.700 0.068 0.000 1.045 62 T CA -0.964 61.160 62.100 0.039 0.000 1.015 62 T CB 2.831 71.727 68.868 0.046 0.000 1.103 62 T HN 0.640 nan 8.240 nan 0.000 0.496 63 I N 2.210 122.843 120.570 0.106 0.000 2.534 63 I HA 0.364 4.544 4.170 0.017 0.000 0.288 63 I C -0.972 175.326 176.117 0.302 0.000 1.077 63 I CA -1.005 60.404 61.300 0.181 0.000 1.051 63 I CB 2.090 40.218 38.000 0.214 0.000 1.234 63 I HN 0.844 nan 8.210 nan 0.000 0.425 64 D N 4.007 124.555 120.400 0.246 0.000 2.340 64 D HA 0.161 4.811 4.640 0.017 0.000 0.251 64 D C 0.673 177.063 176.300 0.149 0.000 1.080 64 D CA -0.578 53.584 54.000 0.271 0.000 0.971 64 D CB 1.144 42.039 40.800 0.159 0.000 1.137 64 D HN 0.448 nan 8.370 nan 0.000 0.475 65 F N 0.900 120.726 119.950 -0.207 0.000 2.134 65 F HA 0.071 4.606 4.527 0.013 0.000 0.299 65 F C -1.105 174.582 175.800 -0.188 0.000 1.097 65 F CA 0.599 58.217 58.000 -0.637 0.000 1.264 65 F CB -1.083 37.458 39.000 -0.764 0.000 1.001 65 F HN 0.302 nan 8.300 nan 0.000 0.479 66 P HA -0.193 nan 4.420 nan 0.000 0.215 66 P C 1.226 178.386 177.300 -0.234 0.000 1.153 66 P CA 2.165 65.146 63.100 -0.198 0.000 0.853 66 P CB -0.085 31.596 31.700 -0.032 0.000 0.788 67 E N -1.816 118.307 120.200 -0.128 0.000 2.107 67 E HA -0.145 4.216 4.350 0.017 0.000 0.191 67 E C 1.829 178.357 176.600 -0.119 0.000 0.982 67 E CA 0.544 56.890 56.400 -0.090 0.000 0.809 67 E CB -0.587 29.107 29.700 -0.009 0.000 0.756 67 E HN 0.241 nan 8.360 nan 0.000 0.459 68 F N 1.632 121.413 119.950 -0.281 0.000 2.095 68 F HA -0.231 4.305 4.527 0.015 0.000 0.298 68 F C 2.086 177.641 175.800 -0.408 0.000 1.104 68 F CA 1.004 58.836 58.000 -0.280 0.000 1.232 68 F CB 0.014 38.869 39.000 -0.242 0.000 0.987 68 F HN 0.020 nan 8.300 nan 0.000 0.475 69 L N 0.683 121.462 121.223 -0.741 0.000 2.027 69 L HA -0.155 4.195 4.340 0.017 0.000 0.206 69 L C 2.487 179.102 176.870 -0.425 0.000 1.074 69 L CA 2.575 57.000 54.840 -0.692 0.000 0.745 69 L CB -1.531 40.072 42.059 -0.760 0.000 0.898 69 L HN 0.457 nan 8.230 nan 0.000 0.433 70 T N -2.860 111.504 114.554 -0.315 0.000 2.915 70 T HA -0.218 4.143 4.350 0.017 0.000 0.269 70 T C 1.988 176.557 174.700 -0.218 0.000 1.071 70 T CA 1.047 63.026 62.100 -0.202 0.000 1.132 70 T CB -0.399 68.387 68.868 -0.137 0.000 0.878 70 T HN 0.224 nan 8.240 nan 0.000 0.479 71 M N 0.638 120.072 119.600 -0.277 0.000 2.117 71 M HA -0.014 4.476 4.480 0.017 0.000 0.262 71 M C 2.038 178.121 176.300 -0.360 0.000 1.065 71 M CA 1.618 56.753 55.300 -0.275 0.000 1.114 71 M CB -0.713 31.732 32.600 -0.259 0.000 1.361 71 M HN 0.219 nan 8.290 nan 0.000 0.408 72 M N 0.020 119.268 119.600 -0.586 0.000 2.213 72 M HA -0.118 4.372 4.480 0.017 0.000 0.263 72 M C 2.325 178.452 176.300 -0.288 0.000 1.062 72 M CA 1.671 56.592 55.300 -0.631 0.000 1.105 72 M CB -1.740 30.154 32.600 -1.176 0.000 1.385 72 M HN 0.394 nan 8.290 nan 0.000 0.417 73 A N 0.239 122.947 122.820 -0.187 0.000 1.898 73 A HA -0.153 4.177 4.320 0.017 0.000 0.216 73 A C 2.336 179.879 177.584 -0.068 0.000 1.181 73 A CA 1.398 53.397 52.037 -0.064 0.000 0.620 73 A CB -0.523 18.445 19.000 -0.054 0.000 0.819 73 A HN 0.454 nan 8.150 nan 0.000 0.442 74 R N -0.634 119.805 120.500 -0.102 0.000 2.092 74 R HA -0.063 4.287 4.340 0.017 0.000 0.231 74 R C 2.288 178.544 176.300 -0.073 0.000 1.119 74 R CA 1.488 57.541 56.100 -0.077 0.000 0.970 74 R CB -0.229 30.022 30.300 -0.081 0.000 0.864 74 R HN 0.491 nan 8.270 nan 0.000 0.440 75 K N -0.347 119.991 120.400 -0.104 0.000 2.148 75 K HA -0.032 4.298 4.320 0.017 0.000 0.204 75 K C 0.794 177.362 176.600 -0.053 0.000 1.050 75 K CA 0.733 56.967 56.287 -0.088 0.000 0.942 75 K CB 0.259 32.677 32.500 -0.137 0.000 0.724 75 K HN -0.011 nan 8.250 nan 0.000 0.446 76 M N 0.000 119.578 119.600 -0.037 0.000 0.000 76 M HA 0.000 4.490 4.480 0.017 0.000 0.000 76 M CA 0.000 55.310 55.300 0.016 0.000 0.000 76 M CB 0.000 32.652 32.600 0.086 0.000 0.000 76 M HN 0.000 nan 8.290 nan 0.000 0.000