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 2pg1_1_C DATA FIRST_RESID 5 DATA SEQUENCE KAVIKNADMS EEMQQDAVDC ATQALEKYNI EKDIAAYIKK EFDKKYNPTW DATA SEQUENCE HCIVGRNFGS YVTHETRHFI YFYLGQVAIL LFKSG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.643 176.600 0.071 0.000 0.988 5 K CA 0.000 56.316 56.287 0.048 0.000 0.838 5 K CB 0.000 32.522 32.500 0.037 0.000 1.064 6 A N 0.688 123.564 122.820 0.092 0.000 2.320 6 A HA 0.762 5.082 4.320 -0.000 0.000 0.334 6 A C -0.472 177.196 177.584 0.139 0.000 1.147 6 A CA -0.715 51.412 52.037 0.150 0.000 0.820 6 A CB 1.443 20.568 19.000 0.208 0.000 1.218 6 A HN 0.150 nan 8.150 nan 0.000 0.482 7 V N 3.073 123.099 119.914 0.188 0.000 2.376 7 V HA 0.269 4.389 4.120 -0.000 0.000 0.287 7 V C -0.346 175.871 176.094 0.204 0.000 1.015 7 V CA -0.079 62.322 62.300 0.169 0.000 0.834 7 V CB 1.005 32.928 31.823 0.167 0.000 1.001 7 V HN 0.716 nan 8.190 nan 0.000 0.428 8 I N 4.938 125.590 120.570 0.137 0.000 2.347 8 I HA 0.197 4.367 4.170 -0.000 0.000 0.294 8 I C 1.344 177.537 176.117 0.127 0.000 1.090 8 I CA -0.181 61.188 61.300 0.114 0.000 1.314 8 I CB 1.082 39.100 38.000 0.030 0.000 1.423 8 I HN 0.583 nan 8.210 nan 0.000 0.503 9 K N 5.867 126.345 120.400 0.130 0.000 1.980 9 K HA -0.032 4.288 4.320 -0.000 0.000 0.208 9 K C 0.417 177.148 176.600 0.220 0.000 1.043 9 K CA 1.515 57.916 56.287 0.190 0.000 0.938 9 K CB 0.087 32.711 32.500 0.206 0.000 0.724 9 K HN 0.564 nan 8.250 nan 0.000 0.438 10 N N -0.575 118.295 118.700 0.283 0.000 2.310 10 N HA 0.562 5.302 4.740 -0.000 0.000 0.292 10 N C -2.181 173.529 175.510 0.332 0.000 1.049 10 N CA -0.177 53.054 53.050 0.301 0.000 0.849 10 N CB 2.108 40.813 38.487 0.364 0.000 1.532 10 N HN 0.305 nan 8.380 nan 0.000 0.479 11 A N 1.904 124.874 122.820 0.250 0.000 2.574 11 A HA 0.513 4.833 4.320 -0.000 0.000 0.297 11 A C -1.926 175.763 177.584 0.176 0.000 1.062 11 A CA -0.604 51.575 52.037 0.238 0.000 0.686 11 A CB 1.484 20.548 19.000 0.107 0.000 1.285 11 A HN 0.593 nan 8.150 nan 0.000 0.403 12 D N 1.580 122.094 120.400 0.191 0.000 2.363 12 D HA 0.534 5.174 4.640 -0.000 0.000 0.258 12 D C -0.801 175.559 176.300 0.100 0.000 1.259 12 D CA 0.140 54.219 54.000 0.131 0.000 0.921 12 D CB 0.311 41.209 40.800 0.163 0.000 1.201 12 D HN 0.735 nan 8.370 nan 0.000 0.524 13 M N 1.962 121.589 119.600 0.044 0.000 2.484 13 M HA 0.250 4.730 4.480 -0.000 0.000 0.292 13 M C -1.202 175.079 176.300 -0.032 0.000 1.123 13 M CA -0.470 54.822 55.300 -0.014 0.000 0.910 13 M CB 1.678 34.281 32.600 0.006 0.000 1.782 13 M HN 0.173 nan 8.290 nan 0.000 0.512 14 S N 2.410 118.073 115.700 -0.062 0.000 2.560 14 S HA 0.092 4.562 4.470 -0.000 0.000 0.276 14 S C 0.627 175.204 174.600 -0.038 0.000 1.350 14 S CA 0.128 58.304 58.200 -0.041 0.000 1.024 14 S CB 0.721 63.896 63.200 -0.041 0.000 0.864 14 S HN 0.818 nan 8.310 nan 0.000 0.536 15 E N 1.079 121.265 120.200 -0.023 0.000 2.051 15 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 15 E C 1.955 178.538 176.600 -0.027 0.000 0.991 15 E CA 1.457 57.843 56.400 -0.024 0.000 0.799 15 E CB -0.372 29.321 29.700 -0.012 0.000 0.748 15 E HN 0.941 nan 8.360 nan 0.000 0.449 16 E N 0.604 120.795 120.200 -0.015 0.000 2.085 16 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 16 E C 2.171 178.765 176.600 -0.009 0.000 0.994 16 E CA 1.131 57.530 56.400 -0.002 0.000 0.801 16 E CB -0.075 29.636 29.700 0.018 0.000 0.743 16 E HN 0.137 nan 8.360 nan 0.000 0.453 17 M N 0.288 119.860 119.600 -0.047 0.000 2.117 17 M HA -0.234 4.246 4.480 -0.000 0.000 0.262 17 M C 2.200 178.457 176.300 -0.072 0.000 1.065 17 M CA 1.625 56.849 55.300 -0.126 0.000 1.114 17 M CB 0.032 32.488 32.600 -0.240 0.000 1.361 17 M HN 0.110 nan 8.290 nan 0.000 0.408 18 Q N -0.358 119.393 119.800 -0.082 0.000 2.135 18 Q HA -0.295 4.045 4.340 -0.000 0.000 0.204 18 Q C 2.047 177.966 176.000 -0.135 0.000 0.981 18 Q CA 1.998 57.723 55.803 -0.131 0.000 0.856 18 Q CB -0.225 28.442 28.738 -0.120 0.000 0.902 18 Q HN 0.531 nan 8.270 nan 0.000 0.425 19 Q N 0.985 120.744 119.800 -0.069 0.000 2.079 19 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 19 Q C 1.419 177.412 176.000 -0.011 0.000 0.974 19 Q CA 1.607 57.384 55.803 -0.043 0.000 0.840 19 Q CB -0.117 28.612 28.738 -0.016 0.000 0.898 19 Q HN 0.289 nan 8.270 nan 0.000 0.430 20 D N -0.508 119.906 120.400 0.024 0.000 2.144 20 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 20 D C 1.585 177.987 176.300 0.170 0.000 0.984 20 D CA 1.361 55.412 54.000 0.085 0.000 0.834 20 D CB -0.082 40.772 40.800 0.090 0.000 0.955 20 D HN 0.408 nan 8.370 nan 0.000 0.465 21 A N 0.676 123.586 122.820 0.150 0.000 1.883 21 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 21 A C 2.575 180.143 177.584 -0.027 0.000 1.186 21 A CA 1.345 53.412 52.037 0.050 0.000 0.624 21 A CB -0.766 18.072 19.000 -0.270 0.000 0.822 21 A HN 0.153 nan 8.150 nan 0.000 0.444 22 V N 0.637 120.467 119.914 -0.140 0.000 2.358 22 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 22 V C 2.134 178.295 176.094 0.112 0.000 1.047 22 V CA 2.230 64.522 62.300 -0.013 0.000 1.035 22 V CB -0.799 30.979 31.823 -0.075 0.000 0.658 22 V HN 0.514 nan 8.190 nan 0.000 0.452 23 D N -0.780 119.672 120.400 0.087 0.000 2.144 23 D HA -0.168 4.472 4.640 -0.000 0.000 0.200 23 D C 2.168 178.563 176.300 0.158 0.000 0.978 23 D CA 1.611 55.673 54.000 0.103 0.000 0.833 23 D CB -0.605 40.240 40.800 0.076 0.000 0.961 23 D HN 0.514 nan 8.370 nan 0.000 0.470 24 C N 1.258 120.680 119.300 0.202 0.000 2.432 24 C HA -0.017 4.443 4.460 -0.000 0.000 0.277 24 C C 2.914 178.109 174.990 0.342 0.000 1.249 24 C CA 1.450 60.642 59.018 0.289 0.000 1.725 24 C CB -1.021 26.904 27.740 0.310 0.000 2.028 24 C HN 0.332 nan 8.230 nan 0.000 0.477 25 A N -0.468 122.517 122.820 0.276 0.000 1.930 25 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 25 A C 2.264 179.946 177.584 0.163 0.000 1.175 25 A CA 2.429 54.613 52.037 0.245 0.000 0.627 25 A CB -1.252 17.933 19.000 0.308 0.000 0.815 25 A HN 0.643 nan 8.150 nan 0.000 0.443 26 T N 0.342 114.987 114.554 0.152 0.000 2.720 26 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 26 T C 2.013 176.737 174.700 0.041 0.000 1.037 26 T CA 1.928 64.082 62.100 0.090 0.000 1.144 26 T CB -0.270 68.647 68.868 0.082 0.000 0.864 26 T HN 0.685 nan 8.240 nan 0.000 0.444 27 Q N 0.491 120.323 119.800 0.053 0.000 2.123 27 Q HA 0.128 4.468 4.340 -0.000 0.000 0.199 27 Q C 2.772 178.629 176.000 -0.238 0.000 0.966 27 Q CA 1.085 56.856 55.803 -0.053 0.000 0.845 27 Q CB -0.298 28.460 28.738 0.033 0.000 0.907 27 Q HN 0.539 nan 8.270 nan 0.000 0.439 28 A N 1.202 123.893 122.820 -0.213 0.000 1.908 28 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 28 A C 2.045 179.600 177.584 -0.049 0.000 1.181 28 A CA 1.225 53.116 52.037 -0.244 0.000 0.627 28 A CB -0.682 18.378 19.000 0.100 0.000 0.818 28 A HN 0.305 nan 8.150 nan 0.000 0.445 29 L N -0.973 120.235 121.223 -0.025 0.000 2.217 29 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 29 L C 2.388 179.223 176.870 -0.060 0.000 1.107 29 L CA 1.147 55.980 54.840 -0.012 0.000 0.783 29 L CB -0.422 41.639 42.059 0.002 0.000 0.919 29 L HN 0.483 nan 8.230 nan 0.000 0.442 30 E N 0.122 120.259 120.200 -0.105 0.000 2.285 30 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 30 E C 1.643 178.111 176.600 -0.220 0.000 0.997 30 E CA 0.683 57.005 56.400 -0.128 0.000 0.845 30 E CB 0.231 29.865 29.700 -0.111 0.000 0.782 30 E HN 0.493 nan 8.360 nan 0.000 0.491 31 K N -0.538 119.647 120.400 -0.360 0.000 2.354 31 K HA 0.124 4.444 4.320 -0.000 0.000 0.194 31 K C -0.291 175.746 176.600 -0.937 0.000 1.045 31 K CA 0.262 56.135 56.287 -0.691 0.000 1.026 31 K CB 0.723 32.633 32.500 -0.983 0.000 0.866 31 K HN -0.008 nan 8.250 nan 0.000 0.530 32 Y N -0.138 120.093 120.300 -0.114 0.000 2.524 32 Y HA 0.296 4.846 4.550 0.000 0.000 0.347 32 Y C 0.669 176.540 175.900 -0.049 0.000 1.005 32 Y CA -1.213 56.844 58.100 -0.071 0.000 1.025 32 Y CB 1.360 39.779 38.460 -0.067 0.000 1.275 32 Y HN -0.195 nan 8.280 nan 0.000 0.460 33 N N 0.831 119.614 118.700 0.138 0.000 2.508 33 N HA 0.164 4.904 4.740 -0.000 0.000 0.186 33 N C -0.006 175.545 175.510 0.069 0.000 1.034 33 N CA 0.451 53.543 53.050 0.070 0.000 0.885 33 N CB 0.640 39.153 38.487 0.043 0.000 1.135 33 N HN 0.505 nan 8.380 nan 0.000 0.435 34 I N 2.730 123.346 120.570 0.078 0.000 2.598 34 I HA -0.052 4.118 4.170 -0.000 0.000 0.284 34 I C 1.447 177.576 176.117 0.020 0.000 1.140 34 I CA 0.052 61.376 61.300 0.041 0.000 1.420 34 I CB 0.666 38.685 38.000 0.032 0.000 1.387 34 I HN 0.093 nan 8.210 nan 0.000 0.553 35 E N 5.677 125.882 120.200 0.008 0.000 2.086 35 E HA -0.320 4.030 4.350 -0.000 0.000 0.200 35 E C 1.927 178.505 176.600 -0.036 0.000 1.012 35 E CA 2.032 58.426 56.400 -0.009 0.000 0.812 35 E CB -0.157 29.537 29.700 -0.010 0.000 0.743 35 E HN 0.692 nan 8.360 nan 0.000 0.453 36 K N 0.846 121.220 120.400 -0.045 0.000 2.152 36 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 36 K C 1.293 177.832 176.600 -0.101 0.000 1.048 36 K CA 1.870 58.120 56.287 -0.063 0.000 0.933 36 K CB 0.017 32.486 32.500 -0.051 0.000 0.721 36 K HN 0.026 nan 8.250 nan 0.000 0.447 37 D N 1.140 121.453 120.400 -0.145 0.000 2.194 37 D HA -0.028 4.612 4.640 -0.000 0.000 0.204 37 D C 2.086 178.161 176.300 -0.375 0.000 0.964 37 D CA 0.939 54.729 54.000 -0.349 0.000 0.846 37 D CB -0.036 40.473 40.800 -0.486 0.000 0.962 37 D HN 0.319 nan 8.370 nan 0.000 0.490 38 I N 1.575 122.057 120.570 -0.147 0.000 2.202 38 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 38 I C 2.632 178.761 176.117 0.020 0.000 1.091 38 I CA 0.913 62.206 61.300 -0.010 0.000 1.368 38 I CB -0.259 37.758 38.000 0.029 0.000 1.058 38 I HN -0.097 nan 8.210 nan 0.000 0.410 39 A N 1.000 123.805 122.820 -0.026 0.000 1.865 39 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 39 A C 2.578 180.152 177.584 -0.018 0.000 1.191 39 A CA 2.253 54.276 52.037 -0.023 0.000 0.623 39 A CB -1.106 17.868 19.000 -0.044 0.000 0.826 39 A HN 0.439 nan 8.150 nan 0.000 0.444 40 A N -1.448 121.342 122.820 -0.049 0.000 1.873 40 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 40 A C 2.174 179.749 177.584 -0.015 0.000 1.193 40 A CA 2.027 54.034 52.037 -0.050 0.000 0.629 40 A CB -1.050 17.893 19.000 -0.096 0.000 0.826 40 A HN 0.816 nan 8.150 nan 0.000 0.447 41 Y N 0.884 121.107 120.300 -0.127 0.000 2.097 41 Y HA -0.267 4.283 4.550 0.000 0.000 0.282 41 Y C 2.162 178.067 175.900 0.008 0.000 1.152 41 Y CA 1.961 60.036 58.100 -0.042 0.000 1.136 41 Y CB -0.187 38.280 38.460 0.013 0.000 0.975 41 Y HN 0.284 nan 8.280 nan 0.000 0.498 42 I N 0.667 121.293 120.570 0.093 0.000 2.099 42 I HA -0.325 3.845 4.170 -0.000 0.000 0.239 42 I C 2.481 178.543 176.117 -0.092 0.000 1.066 42 I CA 1.741 63.037 61.300 -0.007 0.000 1.324 42 I CB -1.524 36.463 38.000 -0.022 0.000 1.037 42 I HN 0.254 nan 8.210 nan 0.000 0.401 43 K N 1.997 122.354 120.400 -0.071 0.000 2.020 43 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 43 K C 2.054 178.644 176.600 -0.018 0.000 1.050 43 K CA 1.834 58.099 56.287 -0.038 0.000 0.929 43 K CB -0.211 32.277 32.500 -0.019 0.000 0.714 43 K HN 0.348 nan 8.250 nan 0.000 0.443 44 K N 0.458 120.822 120.400 -0.059 0.000 1.991 44 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 44 K C 2.002 178.544 176.600 -0.097 0.000 1.049 44 K CA 1.752 57.995 56.287 -0.073 0.000 0.932 44 K CB -0.175 32.264 32.500 -0.101 0.000 0.717 44 K HN 0.205 nan 8.250 nan 0.000 0.441 45 E N 0.429 120.521 120.200 -0.179 0.000 2.118 45 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 45 E C 2.042 178.580 176.600 -0.104 0.000 0.992 45 E CA 1.297 57.592 56.400 -0.175 0.000 0.804 45 E CB -0.343 29.217 29.700 -0.233 0.000 0.741 45 E HN 0.258 nan 8.360 nan 0.000 0.458 46 F N 1.755 121.530 119.950 -0.291 0.000 2.163 46 F HA -0.101 4.425 4.527 -0.000 0.000 0.297 46 F C 2.105 177.759 175.800 -0.244 0.000 1.094 46 F CA 1.120 58.865 58.000 -0.425 0.000 1.290 46 F CB -0.225 38.168 39.000 -1.013 0.000 1.017 46 F HN -0.086 nan 8.300 nan 0.000 0.483 47 D N -0.046 120.410 120.400 0.094 0.000 2.117 47 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 47 D C 2.208 178.560 176.300 0.087 0.000 0.987 47 D CA 1.153 55.289 54.000 0.226 0.000 0.829 47 D CB -0.244 40.643 40.800 0.144 0.000 0.961 47 D HN 0.181 nan 8.370 nan 0.000 0.460 48 K N 0.446 120.837 120.400 -0.015 0.000 2.103 48 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 48 K C 1.945 178.462 176.600 -0.138 0.000 1.052 48 K CA 1.007 57.253 56.287 -0.068 0.000 0.945 48 K CB 0.171 32.616 32.500 -0.091 0.000 0.722 48 K HN -0.064 nan 8.250 nan 0.000 0.443 49 K N -0.918 119.331 120.400 -0.252 0.000 2.242 49 K HA -0.028 4.292 4.320 -0.000 0.000 0.200 49 K C 0.388 176.641 176.600 -0.579 0.000 1.050 49 K CA 0.604 56.599 56.287 -0.487 0.000 0.981 49 K CB 0.335 32.384 32.500 -0.752 0.000 0.795 49 K HN 0.137 nan 8.250 nan 0.000 0.477 50 Y N 1.173 121.392 120.300 -0.136 0.000 2.696 50 Y HA 0.277 4.827 4.550 -0.000 0.000 0.260 50 Y C -0.924 175.134 175.900 0.263 0.000 1.165 50 Y CA -0.862 57.277 58.100 0.065 0.000 1.189 50 Y CB 0.040 38.542 38.460 0.070 0.000 1.180 50 Y HN 0.098 nan 8.280 nan 0.000 0.538 51 N N -0.978 117.874 118.700 0.253 0.000 4.433 51 N HA -0.173 4.567 4.740 -0.000 0.000 0.336 51 N C -3.105 172.571 175.510 0.276 0.000 1.936 51 N CA -0.225 52.946 53.050 0.201 0.000 2.986 51 N CB -0.562 38.003 38.487 0.129 0.000 0.351 51 N HN -0.002 nan 8.380 nan 0.000 0.817 52 P HA 0.104 nan 4.420 nan 0.000 0.271 52 P C -0.686 176.552 177.300 -0.103 0.000 1.233 52 P CA 0.116 63.247 63.100 0.052 0.000 0.789 52 P CB 0.580 32.287 31.700 0.012 0.000 0.951 53 T N 1.209 115.601 114.554 -0.270 0.000 2.786 53 T HA 0.388 4.738 4.350 -0.000 0.000 0.283 53 T C -0.944 173.371 174.700 -0.642 0.000 0.992 53 T CA -0.327 61.594 62.100 -0.299 0.000 0.954 53 T CB 0.272 69.016 68.868 -0.207 0.000 0.934 53 T HN 0.277 nan 8.240 nan 0.000 0.440 54 W N 1.861 122.882 121.300 -0.465 0.000 2.578 54 W HA 0.571 5.231 4.660 0.000 0.000 0.353 54 W C 0.409 176.347 176.519 -0.968 0.000 1.088 54 W CA -0.628 56.374 57.345 -0.572 0.000 1.235 54 W CB 0.959 30.307 29.460 -0.188 0.000 1.362 54 W HN 0.562 nan 8.180 nan 0.000 0.592 55 H N 0.941 119.919 119.070 -0.154 0.000 2.894 55 H HA 0.464 5.020 4.556 -0.000 0.000 0.367 55 H C -1.175 174.093 175.328 -0.100 0.000 1.144 55 H CA -0.959 54.936 56.048 -0.255 0.000 1.180 55 H CB 1.822 31.194 29.762 -0.649 0.000 1.758 55 H HN 0.418 nan 8.280 nan 0.000 0.541 56 C N 4.994 124.335 119.300 0.068 0.000 2.535 56 C HA 0.564 5.024 4.460 -0.000 0.000 0.319 56 C C -1.142 173.865 174.990 0.028 0.000 1.171 56 C CA -0.470 58.580 59.018 0.053 0.000 1.394 56 C CB -0.170 27.564 27.740 -0.011 0.000 1.990 56 C HN 0.620 nan 8.230 nan 0.000 0.466 57 I N 6.568 127.148 120.570 0.017 0.000 2.436 57 I HA 0.551 4.721 4.170 -0.000 0.000 0.289 57 I C -0.371 175.658 176.117 -0.147 0.000 1.010 57 I CA -0.511 60.708 61.300 -0.134 0.000 1.098 57 I CB 1.464 39.312 38.000 -0.253 0.000 1.266 57 I HN 0.316 nan 8.210 nan 0.000 0.434 58 V N 4.793 124.603 119.914 -0.173 0.000 2.588 58 V HA 0.982 5.102 4.120 -0.000 0.000 0.304 58 V C 0.319 176.386 176.094 -0.046 0.000 1.042 58 V CA -0.230 62.027 62.300 -0.071 0.000 0.877 58 V CB 1.797 33.590 31.823 -0.049 0.000 0.996 58 V HN 1.065 nan 8.190 nan 0.000 0.425 59 G N 3.790 112.692 108.800 0.171 0.000 2.428 59 G HA2 0.432 4.392 3.960 -0.000 0.000 0.304 59 G HA3 0.432 4.392 3.960 -0.000 0.000 0.304 59 G C -0.468 174.643 174.900 0.351 0.000 1.303 59 G CA -0.609 44.641 45.100 0.249 0.000 0.825 59 G HN 0.443 nan 8.290 nan 0.000 0.484 60 R N -0.653 120.016 120.500 0.281 0.000 2.394 60 R HA 0.275 4.615 4.340 -0.000 0.000 0.220 60 R C 0.145 176.549 176.300 0.173 0.000 0.887 60 R CA -0.051 56.165 56.100 0.193 0.000 1.034 60 R CB 0.679 31.049 30.300 0.116 0.000 1.179 60 R HN 0.393 nan 8.270 nan 0.000 0.561 61 N N 0.797 119.652 118.700 0.257 0.000 2.571 61 N HA 0.154 4.894 4.740 -0.000 0.000 0.286 61 N C -1.770 173.933 175.510 0.322 0.000 1.138 61 N CA -0.206 52.952 53.050 0.180 0.000 0.859 61 N CB 1.213 39.772 38.487 0.121 0.000 1.414 61 N HN -0.043 nan 8.380 nan 0.000 0.529 62 F N -0.081 119.911 119.950 0.070 0.000 2.740 62 F HA 0.584 5.111 4.527 -0.000 0.000 0.312 62 F C -0.956 174.871 175.800 0.044 0.000 1.121 62 F CA -0.914 57.117 58.000 0.052 0.000 0.977 62 F CB 0.416 39.446 39.000 0.050 0.000 1.265 62 F HN 0.205 nan 8.300 nan 0.000 0.443 63 G N 0.588 109.486 108.800 0.165 0.000 2.473 63 G HA2 0.759 4.719 3.960 -0.000 0.000 0.321 63 G HA3 0.759 4.719 3.960 -0.000 0.000 0.321 63 G C -1.498 173.512 174.900 0.182 0.000 1.200 63 G CA -0.615 44.513 45.100 0.047 0.000 0.963 63 G HN 1.567 nan 8.290 nan 0.000 0.483 64 S N -0.946 114.816 115.700 0.103 0.000 2.550 64 S HA 0.620 5.090 4.470 -0.000 0.000 0.270 64 S C -2.002 172.684 174.600 0.145 0.000 1.145 64 S CA -0.792 57.491 58.200 0.138 0.000 0.852 64 S CB 2.056 65.350 63.200 0.157 0.000 1.119 64 S HN 0.883 nan 8.310 nan 0.000 0.465 65 Y N 2.276 122.555 120.300 -0.035 0.000 2.349 65 Y HA 0.599 5.148 4.550 -0.000 0.000 0.324 65 Y C -0.704 175.146 175.900 -0.083 0.000 1.005 65 Y CA -0.787 57.276 58.100 -0.061 0.000 1.240 65 Y CB 1.333 39.768 38.460 -0.041 0.000 1.117 65 Y HN 1.005 nan 8.280 nan 0.000 0.463 66 V N 1.566 121.292 119.914 -0.313 0.000 2.962 66 V HA 0.794 4.914 4.120 -0.000 0.000 0.313 66 V C -0.598 175.267 176.094 -0.381 0.000 1.099 66 V CA -0.709 61.366 62.300 -0.375 0.000 0.971 66 V CB 1.961 33.329 31.823 -0.758 0.000 1.028 66 V HN 0.572 nan 8.190 nan 0.000 0.430 67 T N 3.259 117.685 114.554 -0.213 0.000 2.797 67 T HA 0.743 5.093 4.350 -0.000 0.000 0.279 67 T C -0.654 174.094 174.700 0.080 0.000 0.991 67 T CA -0.081 61.929 62.100 -0.149 0.000 0.979 67 T CB 0.580 69.366 68.868 -0.136 0.000 0.943 67 T HN 1.266 nan 8.240 nan 0.000 0.444 68 H N -0.196 118.891 119.070 0.028 0.000 2.907 68 H HA 0.678 5.234 4.556 0.000 0.000 0.361 68 H C -0.732 174.653 175.328 0.094 0.000 1.194 68 H CA -1.152 55.014 56.048 0.197 0.000 1.152 68 H CB 0.945 30.933 29.762 0.378 0.000 1.867 68 H HN 0.387 nan 8.280 nan 0.000 0.561 69 E N 0.517 120.839 120.200 0.203 0.000 2.338 69 E HA 0.111 4.461 4.350 -0.000 0.000 0.272 69 E C -0.211 176.576 176.600 0.312 0.000 1.029 69 E CA -0.484 55.982 56.400 0.110 0.000 0.872 69 E CB 0.973 30.662 29.700 -0.019 0.000 1.015 69 E HN 0.610 nan 8.360 nan 0.000 0.417 70 T N 2.891 117.542 114.554 0.162 0.000 2.891 70 T HA -0.149 4.201 4.350 -0.000 0.000 0.296 70 T C 0.606 175.508 174.700 0.337 0.000 1.025 70 T CA 0.763 62.989 62.100 0.210 0.000 1.149 70 T CB -0.018 68.913 68.868 0.105 0.000 1.007 70 T HN 0.672 nan 8.240 nan 0.000 0.528 71 R N 2.052 122.707 120.500 0.257 0.000 3.951 71 R HA -0.157 4.183 4.340 -0.000 0.000 0.352 71 R C -0.828 175.374 176.300 -0.163 0.000 1.178 71 R CA 1.139 57.269 56.100 0.051 0.000 0.949 71 R CB -2.249 28.019 30.300 -0.053 0.000 1.452 71 R HN 0.824 nan 8.270 nan 0.000 0.540 72 H N -1.123 118.095 119.070 0.247 0.000 2.439 72 H HA 0.414 4.970 4.556 -0.000 0.000 0.228 72 H C -1.192 174.281 175.328 0.242 0.000 1.423 72 H CA -0.270 55.925 56.048 0.245 0.000 1.386 72 H CB 0.431 30.205 29.762 0.020 0.000 1.641 72 H HN 0.182 nan 8.280 nan 0.000 0.508 73 F N 1.611 121.576 119.950 0.024 0.000 2.635 73 F HA 0.583 5.110 4.527 0.000 0.000 0.314 73 F C -2.159 173.633 175.800 -0.015 0.000 1.119 73 F CA -1.016 56.905 58.000 -0.132 0.000 1.000 73 F CB 1.432 39.878 39.000 -0.923 0.000 1.278 73 F HN 0.222 nan 8.300 nan 0.000 0.446 74 I N 6.071 126.331 120.570 -0.517 0.000 2.743 74 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 74 I C -2.481 173.503 176.117 -0.222 0.000 1.343 74 I CA -0.632 60.532 61.300 -0.226 0.000 1.038 74 I CB 1.923 39.842 38.000 -0.135 0.000 1.311 74 I HN 0.670 nan 8.210 nan 0.000 0.426 75 Y N 9.141 129.369 120.300 -0.119 0.000 2.327 75 Y HA 0.674 5.224 4.550 -0.000 0.000 0.325 75 Y C -1.711 174.249 175.900 0.100 0.000 0.999 75 Y CA -1.181 56.891 58.100 -0.046 0.000 1.195 75 Y CB 1.094 39.522 38.460 -0.053 0.000 1.132 75 Y HN 0.429 nan 8.280 nan 0.000 0.455 76 F N 3.267 122.814 119.950 -0.672 0.000 2.643 76 F HA 0.723 5.250 4.527 0.000 0.000 0.314 76 F C -2.363 173.002 175.800 -0.725 0.000 1.096 76 F CA -2.221 55.422 58.000 -0.594 0.000 0.953 76 F CB 0.846 39.700 39.000 -0.242 0.000 1.345 76 F HN 0.214 nan 8.300 nan 0.000 0.468 77 Y N 1.732 121.881 120.300 -0.253 0.000 2.361 77 Y HA 0.753 5.303 4.550 -0.000 0.000 0.332 77 Y C -0.623 175.181 175.900 -0.160 0.000 1.101 77 Y CA -0.887 57.044 58.100 -0.281 0.000 1.137 77 Y CB 1.897 40.254 38.460 -0.171 0.000 1.207 77 Y HN 0.780 nan 8.280 nan 0.000 0.463 78 L N 1.922 123.113 121.223 -0.052 0.000 2.549 78 L HA 0.732 5.072 4.340 -0.000 0.000 0.259 78 L C 0.149 177.018 176.870 -0.002 0.000 0.934 78 L CA 0.341 55.183 54.840 0.003 0.000 0.865 78 L CB 1.774 43.829 42.059 -0.007 0.000 1.352 78 L HN 0.789 nan 8.230 nan 0.000 0.410 79 G N 3.178 111.992 108.800 0.024 0.000 2.583 79 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.292 79 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.292 79 G C 0.043 174.953 174.900 0.017 0.000 1.203 79 G CA 0.507 45.617 45.100 0.015 0.000 0.987 79 G HN 0.702 nan 8.290 nan 0.000 0.554 80 Q N 0.577 120.386 119.800 0.015 0.000 2.189 80 Q HA 0.455 4.795 4.340 -0.000 0.000 0.221 80 Q C 0.604 176.629 176.000 0.041 0.000 0.848 80 Q CA 0.756 56.573 55.803 0.023 0.000 1.007 80 Q CB 0.427 29.175 28.738 0.017 0.000 1.116 80 Q HN 1.366 nan 8.270 nan 0.000 0.481 81 V N -3.730 116.207 119.914 0.038 0.000 3.078 81 V HA 0.998 5.118 4.120 -0.000 0.000 0.311 81 V C -0.725 175.377 176.094 0.015 0.000 1.138 81 V CA -1.598 60.731 62.300 0.048 0.000 1.007 81 V CB 1.784 33.613 31.823 0.010 0.000 1.045 81 V HN 0.011 nan 8.190 nan 0.000 0.432 82 A N 2.709 125.548 122.820 0.031 0.000 2.312 82 A HA 0.925 5.245 4.320 -0.000 0.000 0.326 82 A C -0.596 176.859 177.584 -0.215 0.000 1.172 82 A CA -0.677 51.206 52.037 -0.257 0.000 0.821 82 A CB 0.616 19.527 19.000 -0.148 0.000 1.166 82 A HN 0.907 nan 8.150 nan 0.000 0.493 83 I N 2.152 122.382 120.570 -0.565 0.000 2.436 83 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 83 I C -1.064 175.004 176.117 -0.081 0.000 1.010 83 I CA -0.624 60.442 61.300 -0.391 0.000 1.098 83 I CB 1.891 39.379 38.000 -0.853 0.000 1.266 83 I HN 0.535 nan 8.210 nan 0.000 0.434 84 L N 8.085 129.406 121.223 0.162 0.000 2.305 84 L HA 0.674 5.014 4.340 -0.000 0.000 0.284 84 L C -1.511 175.463 176.870 0.173 0.000 1.013 84 L CA -0.521 54.463 54.840 0.239 0.000 0.819 84 L CB 1.496 43.747 42.059 0.321 0.000 1.227 84 L HN 0.543 nan 8.230 nan 0.000 0.417 85 L N 7.130 128.424 121.223 0.118 0.000 2.504 85 L HA 0.708 5.048 4.340 -0.000 0.000 0.265 85 L C -1.461 175.598 176.870 0.315 0.000 0.975 85 L CA -0.241 54.686 54.840 0.146 0.000 0.864 85 L CB 1.194 43.194 42.059 -0.099 0.000 1.212 85 L HN 0.554 nan 8.230 nan 0.000 0.416 86 F N 1.995 122.070 119.950 0.208 0.000 2.650 86 F HA 0.724 5.251 4.527 -0.000 0.000 0.320 86 F C -1.014 174.795 175.800 0.015 0.000 1.091 86 F CA -1.253 56.859 58.000 0.187 0.000 0.962 86 F CB 1.380 40.507 39.000 0.212 0.000 1.363 86 F HN 0.304 nan 8.300 nan 0.000 0.482 87 K N 0.980 121.194 120.400 -0.310 0.000 2.221 87 K HA 0.653 4.973 4.320 -0.000 0.000 0.258 87 K C -1.358 175.138 176.600 -0.173 0.000 0.944 87 K CA -0.664 55.171 56.287 -0.753 0.000 0.823 87 K CB 1.603 33.351 32.500 -1.253 0.000 1.113 87 K HN 0.848 nan 8.250 nan 0.000 0.431 88 S N 2.426 118.037 115.700 -0.149 0.000 2.392 88 S HA 0.543 5.013 4.470 -0.000 0.000 0.246 88 S C -0.850 173.775 174.600 0.042 0.000 0.999 88 S CA 0.252 58.477 58.200 0.042 0.000 1.059 88 S CB 0.296 63.623 63.200 0.212 0.000 1.194 88 S HN 1.104 nan 8.310 nan 0.000 0.421 89 G N 0.000 108.776 108.800 -0.039 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.081 45.100 -0.033 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925