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 3ahs_1_C DATA FIRST_RESID 1 DATA SEQUENCE cDIPQSTNcG GNVYSNDDIN TAIQGALDXX XXXXRPDNYP HQYYDEASED DATA SEQUENCE ITLccGSGPW SEFPLVYNGP YYSSRDNYVS PGPDRVIYQT NTGEFcATVT DATA SEQUENCE HTGAASYDGF TQcS 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 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.203 174.090 0.189 0.000 1.270 1 c CA 0.000 56.418 56.329 0.148 0.000 1.963 1 c CB 0.000 42.591 42.510 0.135 0.000 2.134 2 D N 1.060 121.516 120.400 0.094 0.000 2.443 2 D HA 0.376 5.018 4.640 0.003 0.000 0.239 2 D C 0.365 176.614 176.300 -0.084 0.000 1.136 2 D CA 0.423 54.434 54.000 0.018 0.000 0.879 2 D CB 0.514 41.307 40.800 -0.012 0.000 1.195 2 D HN 0.595 nan 8.370 nan 0.000 0.443 3 I N 4.204 124.635 120.570 -0.232 0.000 2.683 3 I HA 0.014 4.186 4.170 0.003 0.000 0.286 3 I C -1.566 174.315 176.117 -0.394 0.000 1.175 3 I CA -1.251 59.691 61.300 -0.596 0.000 1.429 3 I CB 0.226 37.955 38.000 -0.452 0.000 1.371 3 I HN 0.136 nan 8.210 nan 0.000 0.569 4 P HA 0.026 nan 4.420 nan 0.000 0.272 4 P C -0.114 177.092 177.300 -0.156 0.000 1.230 4 P CA -0.367 62.609 63.100 -0.206 0.000 0.788 4 P CB 0.715 32.323 31.700 -0.153 0.000 0.949 5 Q N -0.382 119.365 119.800 -0.089 0.000 2.170 5 Q HA -0.024 4.318 4.340 0.003 0.000 0.203 5 Q C 0.898 176.871 176.000 -0.045 0.000 0.976 5 Q CA 1.403 57.169 55.803 -0.061 0.000 0.858 5 Q CB -0.178 28.537 28.738 -0.039 0.000 0.907 5 Q HN 0.472 nan 8.270 nan 0.000 0.433 6 S N -1.559 114.119 115.700 -0.038 0.000 2.570 6 S HA 0.498 4.970 4.470 0.003 0.000 0.270 6 S C -1.310 173.291 174.600 0.001 0.000 1.149 6 S CA -0.491 57.705 58.200 -0.006 0.000 0.837 6 S CB 2.197 65.399 63.200 0.004 0.000 1.124 6 S HN 0.077 nan 8.310 nan 0.000 0.465 7 T N 2.179 116.761 114.554 0.045 0.000 2.903 7 T HA 0.591 4.942 4.350 0.003 0.000 0.299 7 T C -1.925 172.832 174.700 0.095 0.000 1.093 7 T CA -0.625 61.514 62.100 0.066 0.000 1.002 7 T CB 1.405 70.320 68.868 0.078 0.000 1.127 7 T HN 0.538 nan 8.240 nan 0.000 0.488 8 N N 2.448 121.193 118.700 0.075 0.000 2.448 8 N HA 0.365 5.107 4.740 0.003 0.000 0.279 8 N C -1.409 174.146 175.510 0.075 0.000 1.025 8 N CA -0.365 52.722 53.050 0.061 0.000 0.898 8 N CB 1.035 39.538 38.487 0.028 0.000 1.303 8 N HN 0.582 nan 8.380 nan 0.000 0.495 9 c N 2.531 121.197 118.600 0.109 0.000 2.184 9 c HA 0.539 5.111 4.570 0.003 0.000 0.328 9 c C 1.376 175.513 174.090 0.078 0.000 1.081 9 c CA -0.292 56.098 56.329 0.101 0.000 1.533 9 c CB -0.650 41.956 42.510 0.161 0.000 1.905 9 c HN 0.892 nan 8.230 nan 0.000 0.439 10 G N 2.057 110.889 108.800 0.053 0.000 2.233 10 G HA2 0.052 4.014 3.960 0.003 0.000 0.270 10 G HA3 0.052 4.014 3.960 0.003 0.000 0.270 10 G C 1.014 175.936 174.900 0.037 0.000 1.011 10 G CA 0.871 45.999 45.100 0.046 0.000 0.762 10 G HN 1.980 nan 8.290 nan 0.000 0.511 11 G N -1.620 107.196 108.800 0.026 0.000 2.255 11 G HA2 -0.218 3.744 3.960 0.003 0.000 0.196 11 G HA3 -0.218 3.744 3.960 0.003 0.000 0.196 11 G C 0.026 174.922 174.900 -0.007 0.000 0.998 11 G CA 0.251 45.358 45.100 0.011 0.000 0.656 11 G HN 0.885 nan 8.290 nan 0.000 0.490 12 N N 1.208 119.901 118.700 -0.011 0.000 2.420 12 N HA 0.488 5.230 4.740 0.003 0.000 0.249 12 N C -0.092 175.259 175.510 -0.266 0.000 1.033 12 N CA 0.030 53.008 53.050 -0.121 0.000 0.944 12 N CB 1.884 40.317 38.487 -0.089 0.000 1.113 12 N HN 0.149 nan 8.380 nan 0.000 0.502 13 V N 3.877 123.647 119.914 -0.241 0.000 2.432 13 V HA 0.326 4.448 4.120 0.003 0.000 0.275 13 V C -0.553 175.373 176.094 -0.281 0.000 1.043 13 V CA -0.383 61.819 62.300 -0.164 0.000 0.925 13 V CB -0.058 31.731 31.823 -0.057 0.000 0.985 13 V HN 0.439 nan 8.190 nan 0.000 0.466 14 Y N 1.952 122.287 120.300 0.058 0.000 2.485 14 Y HA 0.556 5.108 4.550 0.004 0.000 0.345 14 Y C 0.669 176.575 175.900 0.010 0.000 0.998 14 Y CA -0.729 57.386 58.100 0.026 0.000 1.059 14 Y CB 2.088 40.490 38.460 -0.096 0.000 1.234 14 Y HN 0.691 nan 8.280 nan 0.000 0.461 15 S N 0.741 116.546 115.700 0.175 0.000 2.669 15 S HA 0.095 4.567 4.470 0.003 0.000 0.270 15 S C 1.141 175.755 174.600 0.023 0.000 1.225 15 S CA -0.512 57.734 58.200 0.076 0.000 0.991 15 S CB 0.962 64.201 63.200 0.065 0.000 0.987 15 S HN 0.879 nan 8.310 nan 0.000 0.552 16 N N 1.104 119.787 118.700 -0.028 0.000 2.094 16 N HA -0.220 4.522 4.740 0.003 0.000 0.191 16 N C 0.750 176.225 175.510 -0.058 0.000 1.023 16 N CA 2.136 55.137 53.050 -0.081 0.000 0.857 16 N CB -0.810 37.624 38.487 -0.088 0.000 1.013 16 N HN 0.677 nan 8.380 nan 0.000 0.426 17 D N 0.871 121.260 120.400 -0.019 0.000 2.117 17 D HA -0.123 4.519 4.640 0.003 0.000 0.197 17 D C 1.376 177.678 176.300 0.004 0.000 0.987 17 D CA 0.904 54.900 54.000 -0.007 0.000 0.829 17 D CB -0.490 40.317 40.800 0.013 0.000 0.961 17 D HN 0.365 nan 8.370 nan 0.000 0.460 18 D N 0.359 120.780 120.400 0.036 0.000 2.123 18 D HA -0.099 4.543 4.640 0.003 0.000 0.196 18 D C 2.335 178.615 176.300 -0.032 0.000 0.992 18 D CA 0.498 54.522 54.000 0.039 0.000 0.833 18 D CB -0.167 40.703 40.800 0.117 0.000 0.954 18 D HN 0.293 nan 8.370 nan 0.000 0.455 19 I N 0.780 121.316 120.570 -0.058 0.000 2.202 19 I HA -0.252 3.920 4.170 0.003 0.000 0.242 19 I C 2.210 178.284 176.117 -0.071 0.000 1.091 19 I CA 0.838 62.087 61.300 -0.085 0.000 1.368 19 I CB -0.274 37.636 38.000 -0.149 0.000 1.058 19 I HN -0.074 nan 8.210 nan 0.000 0.410 20 N N 0.553 119.203 118.700 -0.082 0.000 2.104 20 N HA -0.177 4.565 4.740 0.003 0.000 0.190 20 N C 1.742 177.205 175.510 -0.078 0.000 1.024 20 N CA 1.964 54.966 53.050 -0.080 0.000 0.853 20 N CB -0.114 38.330 38.487 -0.072 0.000 1.008 20 N HN 0.163 nan 8.380 nan 0.000 0.424 21 T N -0.304 114.222 114.554 -0.048 0.000 2.746 21 T HA -0.076 4.276 4.350 0.003 0.000 0.267 21 T C 1.789 176.463 174.700 -0.043 0.000 1.039 21 T CA 1.296 63.376 62.100 -0.032 0.000 1.142 21 T CB -0.572 68.302 68.868 0.009 0.000 0.866 21 T HN 0.439 nan 8.240 nan 0.000 0.444 22 A N 1.167 123.976 122.820 -0.018 0.000 1.858 22 A HA -0.034 4.288 4.320 0.003 0.000 0.216 22 A C 2.280 179.720 177.584 -0.239 0.000 1.190 22 A CA 1.314 53.374 52.037 0.040 0.000 0.617 22 A CB -0.767 18.305 19.000 0.120 0.000 0.827 22 A HN 0.520 nan 8.150 nan 0.000 0.443 23 I N -0.580 119.847 120.570 -0.238 0.000 2.202 23 I HA -0.254 3.918 4.170 0.003 0.000 0.242 23 I C 2.669 178.489 176.117 -0.496 0.000 1.091 23 I CA 1.163 62.180 61.300 -0.472 0.000 1.368 23 I CB -0.388 37.409 38.000 -0.338 0.000 1.058 23 I HN 0.326 nan 8.210 nan 0.000 0.410 24 Q N 0.618 120.238 119.800 -0.300 0.000 2.124 24 Q HA -0.116 4.226 4.340 0.003 0.000 0.202 24 Q C 2.328 178.175 176.000 -0.256 0.000 0.977 24 Q CA 1.727 57.388 55.803 -0.237 0.000 0.850 24 Q CB -0.771 27.882 28.738 -0.140 0.000 0.901 24 Q HN 0.606 nan 8.270 nan 0.000 0.429 25 G N 0.794 109.418 108.800 -0.292 0.000 2.402 25 G HA2 -0.145 3.817 3.960 0.003 0.000 0.216 25 G HA3 -0.145 3.817 3.960 0.003 0.000 0.216 25 G C 1.592 176.199 174.900 -0.489 0.000 1.162 25 G CA 1.101 46.030 45.100 -0.284 0.000 0.777 25 G HN 0.451 nan 8.290 nan 0.000 0.539 26 A N 0.705 122.958 122.820 -0.945 0.000 1.908 26 A HA 0.034 4.356 4.320 0.003 0.000 0.218 26 A C 2.392 179.793 177.584 -0.305 0.000 1.181 26 A CA 1.352 52.891 52.037 -0.831 0.000 0.627 26 A CB -0.426 18.087 19.000 -0.812 0.000 0.818 26 A HN 0.362 nan 8.150 nan 0.000 0.445 27 L N -0.463 120.564 121.223 -0.326 0.000 2.291 27 L HA -0.048 4.294 4.340 0.003 0.000 0.214 27 L C 1.260 178.079 176.870 -0.086 0.000 1.120 27 L CA 0.265 55.008 54.840 -0.162 0.000 0.799 27 L CB -0.562 41.383 42.059 -0.191 0.000 0.925 27 L HN 0.396 nan 8.230 nan 0.000 0.446 36 P HA 0.115 nan 4.420 nan 0.000 0.271 36 P C -0.835 176.535 177.300 0.117 0.000 1.218 36 P CA -0.218 62.889 63.100 0.012 0.000 0.780 36 P CB 0.455 32.233 31.700 0.129 0.000 0.901 37 D N 1.804 122.218 120.400 0.024 0.000 2.424 37 D HA 0.020 4.662 4.640 0.003 0.000 0.244 37 D C 1.065 177.502 176.300 0.229 0.000 1.134 37 D CA 0.583 54.652 54.000 0.116 0.000 0.881 37 D CB -0.134 40.717 40.800 0.085 0.000 1.191 37 D HN 0.307 nan 8.370 nan 0.000 0.445 38 N N 0.219 118.982 118.700 0.104 0.000 2.900 38 N HA -0.252 4.490 4.740 0.003 0.000 0.240 38 N C -1.106 174.219 175.510 -0.309 0.000 0.953 38 N CA 1.173 54.161 53.050 -0.103 0.000 0.950 38 N CB -1.041 37.338 38.487 -0.181 0.000 1.102 38 N HN 0.462 nan 8.380 nan 0.000 0.593 39 Y N -0.573 119.880 120.300 0.255 0.000 2.562 39 Y HA 0.491 5.043 4.550 0.002 0.000 0.345 39 Y C -2.104 174.057 175.900 0.434 0.000 1.045 39 Y CA -1.716 56.558 58.100 0.290 0.000 1.028 39 Y CB 1.728 40.213 38.460 0.041 0.000 1.297 39 Y HN -0.204 nan 8.280 nan 0.000 0.463 40 P HA 0.126 nan 4.420 nan 0.000 0.272 40 P C -1.127 176.372 177.300 0.331 0.000 1.230 40 P CA 0.279 63.744 63.100 0.608 0.000 0.788 40 P CB 0.990 33.018 31.700 0.546 0.000 0.949 41 H N -2.232 116.973 119.070 0.225 0.000 2.946 41 H HA 0.469 5.027 4.556 0.003 0.000 0.365 41 H C -0.441 174.965 175.328 0.130 0.000 1.197 41 H CA -1.228 54.879 56.048 0.099 0.000 1.131 41 H CB 0.605 30.346 29.762 -0.035 0.000 1.849 41 H HN 0.350 nan 8.280 nan 0.000 0.555 42 Q N 0.896 120.891 119.800 0.326 0.000 2.337 42 Q HA 0.081 4.422 4.340 0.003 0.000 0.270 42 Q C -1.168 175.077 176.000 0.408 0.000 1.002 42 Q CA -0.472 55.488 55.803 0.262 0.000 0.888 42 Q CB 0.383 29.233 28.738 0.187 0.000 1.222 42 Q HN 0.700 nan 8.270 nan 0.000 0.400 43 Y N 4.226 124.656 120.300 0.217 0.000 2.316 43 Y HA 0.185 4.737 4.550 0.003 0.000 0.331 43 Y C -1.688 174.416 175.900 0.341 0.000 1.083 43 Y CA -0.733 57.527 58.100 0.267 0.000 1.206 43 Y CB 0.543 39.093 38.460 0.149 0.000 1.195 43 Y HN 0.616 nan 8.280 nan 0.000 0.497 44 Y N 6.954 127.037 120.300 -0.360 0.000 2.385 44 Y HA 0.238 4.790 4.550 0.003 0.000 0.341 44 Y C -0.224 175.267 175.900 -0.682 0.000 0.965 44 Y CA -0.929 56.976 58.100 -0.325 0.000 1.180 44 Y CB 0.322 38.713 38.460 -0.116 0.000 1.139 44 Y HN 0.684 nan 8.280 nan 0.000 0.502 45 D N 5.981 125.895 120.400 -0.811 0.000 2.346 45 D HA -0.017 4.625 4.640 0.003 0.000 0.260 45 D C -0.636 175.452 176.300 -0.353 0.000 1.252 45 D CA 0.292 53.969 54.000 -0.538 0.000 0.895 45 D CB 0.705 41.364 40.800 -0.236 0.000 1.097 45 D HN 0.575 nan 8.370 nan 0.000 0.489 46 E N 2.644 122.793 120.200 -0.086 0.000 2.194 46 E HA 0.206 4.558 4.350 0.003 0.000 0.284 46 E C 0.600 177.216 176.600 0.027 0.000 1.035 46 E CA -0.348 56.087 56.400 0.058 0.000 0.836 46 E CB 1.721 31.508 29.700 0.145 0.000 1.070 46 E HN 0.542 nan 8.360 nan 0.000 0.401 47 A N 3.293 126.129 122.820 0.025 0.000 1.978 47 A HA -0.219 4.103 4.320 0.003 0.000 0.220 47 A C 2.115 179.716 177.584 0.029 0.000 1.170 47 A CA 2.158 54.206 52.037 0.017 0.000 0.636 47 A CB -0.314 18.699 19.000 0.022 0.000 0.810 47 A HN 0.600 nan 8.150 nan 0.000 0.448 48 S N -0.188 115.539 115.700 0.045 0.000 2.406 48 S HA -0.027 4.445 4.470 0.003 0.000 0.228 48 S C 0.760 175.386 174.600 0.045 0.000 1.020 48 S CA 0.479 58.704 58.200 0.041 0.000 0.965 48 S CB -0.284 62.942 63.200 0.044 0.000 0.798 48 S HN 0.671 nan 8.310 nan 0.000 0.488 49 E N 1.211 121.447 120.200 0.060 0.000 2.369 49 E HA 0.310 4.661 4.350 0.003 0.000 0.255 49 E C -0.904 175.722 176.600 0.044 0.000 1.172 49 E CA -0.148 56.294 56.400 0.070 0.000 0.932 49 E CB 0.345 30.118 29.700 0.122 0.000 1.040 49 E HN 0.165 nan 8.360 nan 0.000 0.454 50 D N 1.124 121.546 120.400 0.036 0.000 2.963 50 D HA 0.165 4.807 4.640 0.003 0.000 0.361 50 D C -1.092 175.201 176.300 -0.012 0.000 1.317 50 D CA -0.307 53.698 54.000 0.008 0.000 0.832 50 D CB -0.035 40.769 40.800 0.006 0.000 1.135 50 D HN 0.154 nan 8.370 nan 0.000 0.476 51 I N 1.526 122.087 120.570 -0.014 0.000 2.396 51 I HA 0.178 4.350 4.170 0.003 0.000 0.289 51 I C 0.595 176.636 176.117 -0.126 0.000 1.056 51 I CA -0.065 61.192 61.300 -0.072 0.000 1.365 51 I CB 0.706 38.670 38.000 -0.060 0.000 1.407 51 I HN 0.031 nan 8.210 nan 0.000 0.509 52 T N 7.891 122.359 114.554 -0.142 0.000 2.744 52 T HA 0.504 4.856 4.350 0.003 0.000 0.291 52 T C 0.332 174.892 174.700 -0.233 0.000 0.957 52 T CA -0.467 61.542 62.100 -0.152 0.000 1.002 52 T CB 0.679 69.487 68.868 -0.099 0.000 0.919 52 T HN 0.249 nan 8.240 nan 0.000 0.468 53 L N 3.007 124.059 121.223 -0.285 0.000 2.312 53 L HA 0.354 4.696 4.340 0.003 0.000 0.281 53 L C 1.486 178.221 176.870 -0.225 0.000 1.070 53 L CA -0.912 53.708 54.840 -0.366 0.000 0.805 53 L CB 0.975 42.703 42.059 -0.551 0.000 1.174 53 L HN 0.887 nan 8.230 nan 0.000 0.434 54 c N -0.697 117.773 118.600 -0.216 0.000 2.780 54 c HA 0.315 4.887 4.570 0.003 0.000 0.287 54 c C 1.138 175.199 174.090 -0.049 0.000 1.288 54 c CA -1.175 55.096 56.329 -0.096 0.000 1.713 54 c CB -1.688 40.801 42.510 -0.036 0.000 1.955 54 c HN 0.860 nan 8.230 nan 0.000 0.613 55 c N 0.141 118.701 118.600 -0.068 0.000 2.547 55 c HA 0.950 5.522 4.570 0.003 0.000 0.411 55 c C 1.334 175.481 174.090 0.095 0.000 1.424 55 c CA 0.330 56.677 56.329 0.030 0.000 1.848 55 c CB 0.551 43.096 42.510 0.059 0.000 2.062 55 c HN 0.606 nan 8.230 nan 0.000 0.504 56 G N 0.653 109.544 108.800 0.151 0.000 2.666 56 G HA2 0.511 4.473 3.960 0.003 0.000 0.207 56 G HA3 0.511 4.473 3.960 0.003 0.000 0.207 56 G C 0.208 175.295 174.900 0.313 0.000 1.481 56 G CA 0.383 45.584 45.100 0.168 0.000 1.071 56 G HN 1.449 nan 8.290 nan 0.000 0.572 57 S N -0.965 114.832 115.700 0.163 0.000 2.589 57 S HA 0.514 4.986 4.470 0.003 0.000 0.265 57 S C 0.787 175.193 174.600 -0.323 0.000 1.342 57 S CA -0.013 58.225 58.200 0.063 0.000 1.005 57 S CB 0.852 64.029 63.200 -0.037 0.000 0.909 57 S HN 0.977 nan 8.310 nan 0.000 0.555 58 G N 0.611 108.796 108.800 -1.025 0.000 2.588 58 G HA2 0.514 4.476 3.960 0.003 0.000 0.278 58 G HA3 0.514 4.476 3.960 0.003 0.000 0.278 58 G C -2.323 172.139 174.900 -0.730 0.000 1.307 58 G CA -1.375 42.708 45.100 -1.695 0.000 1.016 58 G HN 0.720 nan 8.290 nan 0.000 0.503 59 P HA 0.187 nan 4.420 nan 0.000 0.272 59 P C -0.787 176.154 177.300 -0.598 0.000 1.230 59 P CA -0.044 62.703 63.100 -0.588 0.000 0.788 59 P CB 0.847 32.397 31.700 -0.250 0.000 0.949 60 W N -0.307 120.974 121.300 -0.031 0.000 2.706 60 W HA 0.420 5.082 4.660 0.003 0.000 0.346 60 W C -0.280 176.152 176.519 -0.145 0.000 1.071 60 W CA -0.445 56.837 57.345 -0.104 0.000 1.206 60 W CB 1.686 31.142 29.460 -0.006 0.000 1.413 60 W HN 0.203 nan 8.180 nan 0.000 0.542 61 S N 0.761 116.329 115.700 -0.220 0.000 2.568 61 S HA 0.460 4.932 4.470 0.003 0.000 0.293 61 S C -0.761 173.635 174.600 -0.340 0.000 1.089 61 S CA -0.792 57.200 58.200 -0.347 0.000 0.945 61 S CB 2.619 65.414 63.200 -0.676 0.000 1.077 61 S HN 0.297 nan 8.310 nan 0.000 0.485 62 E N 0.758 120.878 120.200 -0.134 0.000 2.195 62 E HA 0.598 4.950 4.350 0.003 0.000 0.271 62 E C -1.646 175.061 176.600 0.177 0.000 0.923 62 E CA -0.476 55.884 56.400 -0.067 0.000 0.790 62 E CB 1.787 31.393 29.700 -0.158 0.000 1.155 62 E HN 0.424 nan 8.360 nan 0.000 0.402 63 F N 2.621 122.575 119.950 0.007 0.000 2.601 63 F HA 0.396 4.926 4.527 0.004 0.000 0.309 63 F C -2.633 173.001 175.800 -0.277 0.000 1.089 63 F CA -2.315 55.672 58.000 -0.021 0.000 0.940 63 F CB 1.994 41.063 39.000 0.115 0.000 1.273 63 F HN 0.231 nan 8.300 nan 0.000 0.450 64 P HA 0.162 nan 4.420 nan 0.000 0.271 64 P C -1.216 175.794 177.300 -0.484 0.000 1.216 64 P CA -0.098 62.476 63.100 -0.876 0.000 0.771 64 P CB 0.679 31.510 31.700 -1.449 0.000 0.864 65 L N 6.218 127.174 121.223 -0.445 0.000 2.259 65 L HA 0.451 4.793 4.340 0.003 0.000 0.288 65 L C -0.513 175.971 176.870 -0.644 0.000 1.051 65 L CA -0.286 54.221 54.840 -0.554 0.000 0.824 65 L CB 0.099 41.723 42.059 -0.724 0.000 1.206 65 L HN 0.197 nan 8.230 nan 0.000 0.429 66 V N 1.876 121.542 119.914 -0.413 0.000 3.130 66 V HA 0.596 4.718 4.120 0.003 0.000 0.310 66 V C -0.627 175.399 176.094 -0.114 0.000 1.158 66 V CA -1.068 61.115 62.300 -0.195 0.000 1.029 66 V CB 1.361 33.171 31.823 -0.020 0.000 1.057 66 V HN 0.503 nan 8.190 nan 0.000 0.436 67 Y N 1.395 121.851 120.300 0.260 0.000 2.379 67 Y HA 0.376 4.927 4.550 0.003 0.000 0.337 67 Y C 1.470 177.442 175.900 0.120 0.000 1.238 67 Y CA 0.496 58.710 58.100 0.189 0.000 1.405 67 Y CB 0.094 38.630 38.460 0.127 0.000 1.310 67 Y HN 0.887 nan 8.280 nan 0.000 0.569 68 N N -0.309 118.544 118.700 0.254 0.000 2.727 68 N HA -0.154 4.588 4.740 0.003 0.000 0.249 68 N C 0.074 175.663 175.510 0.131 0.000 1.048 68 N CA 0.779 53.923 53.050 0.157 0.000 0.714 68 N CB -1.063 37.506 38.487 0.136 0.000 0.959 68 N HN 0.952 nan 8.380 nan 0.000 0.544 69 G N 0.470 109.346 108.800 0.126 0.000 2.588 69 G HA2 0.452 4.414 3.960 0.003 0.000 0.278 69 G HA3 0.452 4.414 3.960 0.003 0.000 0.278 69 G C -1.858 173.113 174.900 0.120 0.000 1.307 69 G CA -0.543 44.638 45.100 0.135 0.000 1.016 69 G HN 0.105 nan 8.290 nan 0.000 0.503 70 P HA 0.131 nan 4.420 nan 0.000 0.278 70 P C -0.693 176.807 177.300 0.334 0.000 1.238 70 P CA -0.492 62.782 63.100 0.289 0.000 0.794 70 P CB 0.646 32.502 31.700 0.260 0.000 0.955 71 Y N 3.268 123.684 120.300 0.195 0.000 2.969 71 Y HA -0.049 4.503 4.550 0.003 0.000 0.339 71 Y C -0.855 175.125 175.900 0.132 0.000 1.272 71 Y CA 0.641 58.735 58.100 -0.010 0.000 1.577 71 Y CB -0.143 38.058 38.460 -0.432 0.000 1.234 71 Y HN 0.381 nan 8.280 nan 0.000 0.590 72 Y N 5.372 125.313 120.300 -0.598 0.000 2.421 72 Y HA 0.551 5.103 4.550 0.003 0.000 0.339 72 Y C -1.140 174.293 175.900 -0.779 0.000 0.996 72 Y CA -0.598 57.188 58.100 -0.522 0.000 1.046 72 Y CB 1.657 40.005 38.460 -0.187 0.000 1.226 72 Y HN 0.680 nan 8.280 nan 0.000 0.445 73 S N 3.390 118.120 115.700 -1.617 0.000 2.550 73 S HA 0.829 5.301 4.470 0.003 0.000 0.270 73 S C -1.511 172.606 174.600 -0.804 0.000 1.145 73 S CA -0.115 57.492 58.200 -0.988 0.000 0.852 73 S CB 1.092 63.915 63.200 -0.628 0.000 1.119 73 S HN 1.108 nan 8.310 nan 0.000 0.465 74 S N 2.211 117.727 115.700 -0.306 0.000 2.651 74 S HA 0.496 4.968 4.470 0.003 0.000 0.279 74 S C 0.833 175.498 174.600 0.108 0.000 1.148 74 S CA -0.699 57.469 58.200 -0.053 0.000 0.837 74 S CB 1.325 64.555 63.200 0.049 0.000 1.138 74 S HN 1.000 nan 8.310 nan 0.000 0.478 75 R N 0.185 120.751 120.500 0.109 0.000 2.152 75 R HA -0.031 4.311 4.340 0.003 0.000 0.232 75 R C 0.276 176.642 176.300 0.109 0.000 1.117 75 R CA 1.751 57.917 56.100 0.110 0.000 0.981 75 R CB -0.667 29.663 30.300 0.049 0.000 0.870 75 R HN 0.602 nan 8.270 nan 0.000 0.451 76 D N 0.187 120.649 120.400 0.102 0.000 2.271 76 D HA -0.050 4.592 4.640 0.003 0.000 0.206 76 D C 0.145 176.515 176.300 0.118 0.000 0.967 76 D CA 0.649 54.706 54.000 0.095 0.000 0.867 76 D CB -0.007 40.839 40.800 0.077 0.000 0.960 76 D HN 0.256 nan 8.370 nan 0.000 0.509 77 N N 0.435 119.218 118.700 0.138 0.000 2.886 77 N HA -0.041 4.701 4.740 0.003 0.000 0.285 77 N C -1.305 174.271 175.510 0.110 0.000 1.706 77 N CA -0.295 52.837 53.050 0.137 0.000 0.904 77 N CB 0.131 38.729 38.487 0.185 0.000 1.224 77 N HN -0.039 nan 8.380 nan 0.000 0.488 78 Y N 1.743 122.057 120.300 0.024 0.000 2.335 78 Y HA 0.355 4.907 4.550 0.003 0.000 0.331 78 Y C -0.723 175.190 175.900 0.022 0.000 1.094 78 Y CA -0.104 58.003 58.100 0.011 0.000 1.253 78 Y CB 0.832 39.311 38.460 0.032 0.000 1.203 78 Y HN 0.007 nan 8.280 nan 0.000 0.508 79 V N 6.088 125.479 119.914 -0.871 0.000 2.525 79 V HA 0.214 4.336 4.120 0.003 0.000 0.299 79 V C -0.238 175.393 176.094 -0.772 0.000 1.034 79 V CA -1.098 60.819 62.300 -0.638 0.000 0.863 79 V CB 1.542 33.172 31.823 -0.322 0.000 0.999 79 V HN 0.864 nan 8.190 nan 0.000 0.423 80 S N 6.625 122.007 115.700 -0.530 0.000 2.552 80 S HA 0.171 4.643 4.470 0.003 0.000 0.289 80 S C -0.724 173.872 174.600 -0.006 0.000 1.304 80 S CA -0.531 57.586 58.200 -0.138 0.000 1.063 80 S CB 0.909 64.156 63.200 0.078 0.000 0.848 80 S HN 0.712 nan 8.310 nan 0.000 0.499 81 P HA 0.148 nan 4.420 nan 0.000 0.230 81 P C 1.017 178.156 177.300 -0.268 0.000 1.158 81 P CA 1.026 63.836 63.100 -0.483 0.000 0.769 81 P CB -0.834 30.465 31.700 -0.668 0.000 0.807 82 G N 1.529 110.290 108.800 -0.065 0.000 2.752 82 G HA2 -0.198 3.764 3.960 0.003 0.000 0.234 82 G HA3 -0.198 3.764 3.960 0.003 0.000 0.234 82 G C -1.841 173.076 174.900 0.029 0.000 1.367 82 G CA 0.067 45.166 45.100 -0.001 0.000 0.879 82 G HN 0.112 nan 8.290 nan 0.000 0.563 83 P HA 0.190 nan 4.420 nan 0.000 0.239 83 P C -0.178 177.165 177.300 0.073 0.000 1.188 83 P CA 0.832 64.016 63.100 0.140 0.000 0.794 83 P CB 0.283 32.057 31.700 0.122 0.000 0.937 84 D N 0.888 121.271 120.400 -0.029 0.000 2.185 84 D HA 0.355 4.997 4.640 0.003 0.000 0.247 84 D C 0.437 176.592 176.300 -0.242 0.000 1.027 84 D CA -0.163 53.766 54.000 -0.118 0.000 0.861 84 D CB 1.719 42.463 40.800 -0.094 0.000 1.202 84 D HN -0.102 nan 8.370 nan 0.000 0.453 85 R N 0.545 120.880 120.500 -0.275 0.000 2.725 85 R HA 0.548 4.889 4.340 0.003 0.000 0.277 85 R C -0.958 175.178 176.300 -0.274 0.000 0.987 85 R CA -0.953 54.970 56.100 -0.294 0.000 0.901 85 R CB 1.823 31.938 30.300 -0.309 0.000 1.207 85 R HN 0.176 nan 8.270 nan 0.000 0.463 86 V N 3.479 123.293 119.914 -0.166 0.000 2.472 86 V HA 0.407 4.529 4.120 0.003 0.000 0.290 86 V C 0.150 176.178 176.094 -0.111 0.000 1.037 86 V CA -0.775 61.479 62.300 -0.076 0.000 0.908 86 V CB 1.613 33.487 31.823 0.085 0.000 0.985 86 V HN 0.446 nan 8.190 nan 0.000 0.454 87 I N 5.518 125.926 120.570 -0.271 0.000 2.377 87 I HA 0.524 4.695 4.170 0.003 0.000 0.293 87 I C -0.383 175.602 176.117 -0.219 0.000 0.987 87 I CA -0.915 60.161 61.300 -0.374 0.000 1.185 87 I CB 1.076 38.624 38.000 -0.753 0.000 1.341 87 I HN 0.777 nan 8.210 nan 0.000 0.455 88 Y N 2.693 122.919 120.300 -0.123 0.000 2.581 88 Y HA 0.607 5.158 4.550 0.003 0.000 0.345 88 Y C -0.283 175.676 175.900 0.099 0.000 1.036 88 Y CA -1.371 56.706 58.100 -0.038 0.000 1.042 88 Y CB 1.018 39.482 38.460 0.006 0.000 1.289 88 Y HN 0.587 nan 8.280 nan 0.000 0.471 89 Q N 1.541 121.480 119.800 0.230 0.000 2.296 89 Q HA 0.193 4.535 4.340 0.003 0.000 0.263 89 Q C 0.212 176.302 176.000 0.150 0.000 1.026 89 Q CA 0.260 56.173 55.803 0.183 0.000 0.912 89 Q CB 1.204 30.051 28.738 0.181 0.000 1.198 89 Q HN 1.040 nan 8.270 nan 0.000 0.407 90 T N 3.295 117.841 114.554 -0.013 0.000 2.665 90 T HA -0.200 4.151 4.350 0.003 0.000 0.268 90 T C 1.231 176.007 174.700 0.127 0.000 1.035 90 T CA 1.921 64.040 62.100 0.032 0.000 1.151 90 T CB -0.121 68.716 68.868 -0.052 0.000 0.862 90 T HN 0.588 nan 8.240 nan 0.000 0.438 91 N N 0.403 119.134 118.700 0.053 0.000 2.467 91 N HA -0.018 4.724 4.740 0.003 0.000 0.184 91 N C 1.633 177.177 175.510 0.057 0.000 1.106 91 N CA 1.164 54.240 53.050 0.044 0.000 0.892 91 N CB 0.130 38.618 38.487 0.002 0.000 0.969 91 N HN 0.607 nan 8.380 nan 0.000 0.454 92 T N -6.145 108.461 114.554 0.086 0.000 2.954 92 T HA 0.309 4.661 4.350 0.003 0.000 0.252 92 T C 1.375 176.125 174.700 0.083 0.000 0.983 92 T CA 0.492 62.635 62.100 0.072 0.000 0.941 92 T CB 0.238 69.146 68.868 0.066 0.000 1.141 92 T HN 0.044 nan 8.240 nan 0.000 0.500 93 G N 1.516 110.407 108.800 0.151 0.000 2.179 93 G HA2 -0.269 3.693 3.960 0.003 0.000 0.260 93 G HA3 -0.269 3.693 3.960 0.003 0.000 0.260 93 G C -0.098 174.879 174.900 0.127 0.000 0.977 93 G CA 0.340 45.494 45.100 0.091 0.000 0.641 93 G HN 0.868 nan 8.290 nan 0.000 0.533 94 E N 0.039 120.332 120.200 0.156 0.000 2.415 94 E HA 0.424 4.776 4.350 0.003 0.000 0.263 94 E C 0.424 177.144 176.600 0.199 0.000 0.995 94 E CA -0.762 55.729 56.400 0.152 0.000 0.915 94 E CB -0.068 29.705 29.700 0.121 0.000 0.951 94 E HN 0.358 nan 8.360 nan 0.000 0.449 95 F N 4.601 124.582 119.950 0.052 0.000 2.572 95 F HA 0.077 4.606 4.527 0.002 0.000 0.370 95 F C 0.388 176.194 175.800 0.009 0.000 1.103 95 F CA -0.225 57.793 58.000 0.031 0.000 1.286 95 F CB 0.415 39.409 39.000 -0.010 0.000 1.105 95 F HN 0.572 nan 8.300 nan 0.000 0.583 96 c N 3.897 121.954 118.600 -0.904 0.000 2.378 96 c HA 0.805 5.376 4.570 0.003 0.000 0.389 96 c C 0.568 174.008 174.090 -1.084 0.000 1.394 96 c CA 0.338 56.199 56.329 -0.780 0.000 2.275 96 c CB -0.564 41.622 42.510 -0.540 0.000 2.567 96 c HN 1.013 nan 8.230 nan 0.000 0.556 97 A N 0.208 122.230 122.820 -1.330 0.000 2.567 97 A HA 0.607 4.929 4.320 0.003 0.000 0.291 97 A C -0.837 176.459 177.584 -0.480 0.000 1.048 97 A CA 0.117 51.681 52.037 -0.788 0.000 0.661 97 A CB 0.083 18.741 19.000 -0.569 0.000 1.288 97 A HN 0.391 nan 8.150 nan 0.000 0.424 98 T N -0.904 113.560 114.554 -0.151 0.000 2.829 98 T HA 0.799 5.151 4.350 0.003 0.000 0.280 98 T C -0.063 174.498 174.700 -0.232 0.000 0.999 98 T CA -0.072 61.950 62.100 -0.131 0.000 0.983 98 T CB 0.853 69.731 68.868 0.017 0.000 0.968 98 T HN 2.133 nan 8.240 nan 0.000 0.446 99 V N -0.976 118.729 119.914 -0.348 0.000 3.130 99 V HA 0.989 5.111 4.120 0.003 0.000 0.310 99 V C -0.500 175.416 176.094 -0.296 0.000 1.158 99 V CA -0.752 61.306 62.300 -0.402 0.000 1.029 99 V CB 1.636 32.970 31.823 -0.815 0.000 1.057 99 V HN 1.174 nan 8.190 nan 0.000 0.436 100 T N -0.953 113.537 114.554 -0.106 0.000 2.923 100 T HA 0.486 4.838 4.350 0.003 0.000 0.311 100 T C 0.031 174.818 174.700 0.145 0.000 1.183 100 T CA -0.370 61.739 62.100 0.016 0.000 1.020 100 T CB 1.538 70.428 68.868 0.036 0.000 1.165 100 T HN 0.883 nan 8.240 nan 0.000 0.482 101 H N 1.769 120.960 119.070 0.203 0.000 2.529 101 H HA 0.129 4.687 4.556 0.003 0.000 0.277 101 H C 0.821 176.158 175.328 0.015 0.000 0.999 101 H CA 0.566 56.634 56.048 0.034 0.000 1.256 101 H CB 0.009 29.695 29.762 -0.128 0.000 1.402 101 H HN 0.465 nan 8.280 nan 0.000 0.566 102 T N 0.445 115.084 114.554 0.142 0.000 2.867 102 T HA 0.240 4.592 4.350 0.003 0.000 0.297 102 T C 1.241 175.990 174.700 0.081 0.000 0.989 102 T CA 0.872 63.029 62.100 0.095 0.000 1.159 102 T CB 0.471 69.389 68.868 0.083 0.000 0.928 102 T HN 0.626 nan 8.240 nan 0.000 0.538 103 G N 2.305 111.146 108.800 0.068 0.000 2.162 103 G HA2 -0.121 3.841 3.960 0.003 0.000 0.260 103 G HA3 -0.121 3.841 3.960 0.003 0.000 0.260 103 G C 0.326 175.261 174.900 0.060 0.000 0.976 103 G CA -0.038 45.096 45.100 0.057 0.000 0.655 103 G HN 1.166 nan 8.290 nan 0.000 0.533 104 A N -0.123 122.740 122.820 0.071 0.000 2.366 104 A HA 0.796 5.117 4.320 0.003 0.000 0.249 104 A C 1.610 179.224 177.584 0.050 0.000 1.084 104 A CA 0.938 53.016 52.037 0.068 0.000 0.794 104 A CB 0.601 19.651 19.000 0.084 0.000 1.034 104 A HN 1.722 nan 8.150 nan 0.000 0.491 105 A N 0.678 123.526 122.820 0.045 0.000 2.238 105 A HA 0.419 4.741 4.320 0.003 0.000 0.208 105 A C 1.048 178.653 177.584 0.036 0.000 1.177 105 A CA 1.076 53.135 52.037 0.038 0.000 0.804 105 A CB -0.636 18.384 19.000 0.034 0.000 0.823 105 A HN 1.720 nan 8.150 nan 0.000 0.482 106 S N -3.516 112.204 115.700 0.034 0.000 2.618 106 S HA 0.451 4.923 4.470 0.003 0.000 0.277 106 S C 0.331 174.949 174.600 0.031 0.000 1.138 106 S CA -0.290 57.934 58.200 0.039 0.000 0.844 106 S CB 0.389 63.605 63.200 0.027 0.000 1.127 106 S HN 0.300 nan 8.310 nan 0.000 0.474 107 Y N 1.284 121.537 120.300 -0.078 0.000 2.165 107 Y HA -0.106 4.446 4.550 0.003 0.000 0.286 107 Y C 1.409 177.149 175.900 -0.267 0.000 1.155 107 Y CA 2.358 60.376 58.100 -0.137 0.000 1.164 107 Y CB -0.236 38.147 38.460 -0.128 0.000 0.978 107 Y HN 0.733 nan 8.280 nan 0.000 0.513 108 D N -0.050 120.224 120.400 -0.210 0.000 2.349 108 D HA 0.112 4.754 4.640 0.003 0.000 0.215 108 D C 0.867 177.017 176.300 -0.251 0.000 1.016 108 D CA 0.748 54.558 54.000 -0.317 0.000 0.870 108 D CB -0.383 40.348 40.800 -0.115 0.000 0.917 108 D HN 0.353 nan 8.370 nan 0.000 0.524 109 G N -0.031 108.693 108.800 -0.127 0.000 2.569 109 G HA2 0.328 4.290 3.960 0.003 0.000 0.249 109 G HA3 0.328 4.290 3.960 0.003 0.000 0.249 109 G C -0.641 174.213 174.900 -0.076 0.000 1.216 109 G CA -0.257 44.798 45.100 -0.074 0.000 0.845 109 G HN -0.111 nan 8.290 nan 0.000 0.568 110 F N -0.471 119.537 119.950 0.097 0.000 2.546 110 F HA 0.631 5.160 4.527 0.003 0.000 0.320 110 F C 0.834 176.637 175.800 0.006 0.000 1.076 110 F CA -0.781 57.221 58.000 0.003 0.000 0.928 110 F CB 2.569 41.558 39.000 -0.018 0.000 1.189 110 F HN 0.634 nan 8.300 nan 0.000 0.465 111 T N -1.016 113.665 114.554 0.212 0.000 2.916 111 T HA 0.533 4.885 4.350 0.003 0.000 0.292 111 T C -0.824 173.891 174.700 0.025 0.000 1.064 111 T CA -0.981 61.176 62.100 0.096 0.000 1.011 111 T CB 1.831 70.743 68.868 0.072 0.000 1.152 111 T HN 0.535 nan 8.240 nan 0.000 0.510 112 Q N 0.215 120.009 119.800 -0.010 0.000 2.288 112 Q HA 0.467 4.809 4.340 0.003 0.000 0.254 112 Q C -0.466 175.515 176.000 -0.031 0.000 0.932 112 Q CA -0.567 55.202 55.803 -0.056 0.000 0.902 112 Q CB 0.390 29.094 28.738 -0.056 0.000 1.203 112 Q HN 0.874 nan 8.270 nan 0.000 0.415 113 c N 2.219 120.793 118.600 -0.042 0.000 2.639 113 c HA 0.516 5.088 4.570 0.003 0.000 0.360 113 c C 0.710 174.804 174.090 0.007 0.000 1.351 113 c CA -0.497 55.831 56.329 -0.002 0.000 2.408 113 c CB 0.340 42.856 42.510 0.010 0.000 2.517 113 c HN 0.990 nan 8.230 nan 0.000 0.696 114 S N 0.000 115.713 115.700 0.021 0.000 2.498 114 S HA 0.000 4.472 4.470 0.003 0.000 0.327 114 S CA 0.000 58.212 58.200 0.020 0.000 1.107 114 S CB 0.000 63.209 63.200 0.016 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517