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 2ams_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAPANAVTAD DPTAIALKYN QDATKSERVA AARPGLPPEE QHCANCQFMQ DATA SEQUENCE ANVGEGDWKG CQLFPGKLIN VNGWCASWTL KAG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.538 177.584 -0.076 0.000 1.274 1 A CA 0.000 52.054 52.037 0.029 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 A N 3.836 126.534 122.820 -0.204 0.000 2.407 2 A HA 0.767 5.090 4.320 0.005 0.000 0.248 2 A C -1.705 175.480 177.584 -0.664 0.000 1.082 2 A CA -0.991 50.632 52.037 -0.690 0.000 0.785 2 A CB -0.526 18.178 19.000 -0.493 0.000 1.020 2 A HN 0.692 nan 8.150 nan 0.000 0.489 3 P HA 0.193 nan 4.420 nan 0.000 0.271 3 P C 0.791 177.892 177.300 -0.331 0.000 1.233 3 P CA 0.416 63.209 63.100 -0.511 0.000 0.789 3 P CB 0.635 32.047 31.700 -0.480 0.000 0.951 4 A N 2.149 124.848 122.820 -0.202 0.000 2.024 4 A HA -0.195 4.128 4.320 0.005 0.000 0.220 4 A C 1.377 178.891 177.584 -0.116 0.000 1.164 4 A CA 1.774 53.731 52.037 -0.133 0.000 0.643 4 A CB -1.120 17.826 19.000 -0.091 0.000 0.806 4 A HN 0.742 nan 8.150 nan 0.000 0.451 5 N N -0.166 118.461 118.700 -0.121 0.000 2.279 5 N HA 0.375 5.118 4.740 0.005 0.000 0.226 5 N C 0.184 175.638 175.510 -0.094 0.000 1.126 5 N CA 0.402 53.403 53.050 -0.082 0.000 0.846 5 N CB -0.573 37.884 38.487 -0.050 0.000 1.050 5 N HN 0.328 nan 8.380 nan 0.000 0.502 6 A N 0.414 123.140 122.820 -0.157 0.000 2.483 6 A HA 0.320 4.643 4.320 0.005 0.000 0.238 6 A C 0.332 177.869 177.584 -0.077 0.000 1.070 6 A CA -0.429 51.529 52.037 -0.132 0.000 0.770 6 A CB 0.295 19.137 19.000 -0.263 0.000 1.008 6 A HN 0.132 nan 8.150 nan 0.000 0.497 7 V N 2.732 122.580 119.914 -0.110 0.000 2.585 7 V HA 0.317 4.440 4.120 0.005 0.000 0.296 7 V C 1.157 177.248 176.094 -0.005 0.000 1.035 7 V CA 0.744 62.915 62.300 -0.216 0.000 1.084 7 V CB 0.419 31.761 31.823 -0.801 0.000 0.953 7 V HN 1.139 nan 8.190 nan 0.000 0.483 8 T N 1.976 116.542 114.554 0.021 0.000 2.949 8 T HA 0.655 5.008 4.350 0.005 0.000 0.287 8 T C 0.988 175.756 174.700 0.113 0.000 1.034 8 T CA -0.163 61.984 62.100 0.079 0.000 1.018 8 T CB 1.947 70.840 68.868 0.041 0.000 1.135 8 T HN 0.685 nan 8.240 nan 0.000 0.532 9 A N -0.044 122.842 122.820 0.109 0.000 2.121 9 A HA 0.077 4.400 4.320 0.005 0.000 0.218 9 A C 1.670 179.309 177.584 0.093 0.000 1.154 9 A CA 1.355 53.459 52.037 0.112 0.000 0.679 9 A CB -0.830 18.221 19.000 0.084 0.000 0.795 9 A HN 0.862 nan 8.150 nan 0.000 0.458 10 D N -0.223 120.221 120.400 0.073 0.000 2.368 10 D HA 0.031 4.675 4.640 0.005 0.000 0.218 10 D C -0.150 176.191 176.300 0.068 0.000 1.112 10 D CA -0.320 53.717 54.000 0.063 0.000 0.834 10 D CB -0.083 40.744 40.800 0.045 0.000 0.953 10 D HN 0.295 nan 8.370 nan 0.000 0.505 11 D N 0.446 120.898 120.400 0.086 0.000 2.401 11 D HA 0.001 4.644 4.640 0.005 0.000 0.254 11 D C -1.625 174.740 176.300 0.110 0.000 1.192 11 D CA -1.554 52.505 54.000 0.098 0.000 0.885 11 D CB 1.842 42.714 40.800 0.121 0.000 1.147 11 D HN 0.015 nan 8.370 nan 0.000 0.478 12 P HA -0.095 nan 4.420 nan 0.000 0.216 12 P C 1.192 178.534 177.300 0.069 0.000 1.150 12 P CA 1.224 64.361 63.100 0.061 0.000 0.837 12 P CB 0.247 31.966 31.700 0.031 0.000 0.786 13 T N -0.848 113.750 114.554 0.073 0.000 2.857 13 T HA -0.059 4.294 4.350 0.005 0.000 0.266 13 T C 1.890 176.709 174.700 0.199 0.000 1.048 13 T CA 1.386 63.507 62.100 0.035 0.000 1.139 13 T CB -0.835 67.944 68.868 -0.149 0.000 0.874 13 T HN 0.032 nan 8.240 nan 0.000 0.455 14 A N 1.297 124.335 122.820 0.363 0.000 1.908 14 A HA -0.057 4.267 4.320 0.005 0.000 0.218 14 A C 2.241 179.983 177.584 0.262 0.000 1.181 14 A CA 1.308 53.571 52.037 0.377 0.000 0.627 14 A CB -0.783 18.382 19.000 0.275 0.000 0.818 14 A HN 0.521 nan 8.150 nan 0.000 0.445 15 I N -0.305 120.372 120.570 0.179 0.000 2.179 15 I HA -0.260 3.914 4.170 0.005 0.000 0.242 15 I C 2.966 179.155 176.117 0.120 0.000 1.088 15 I CA 1.103 62.485 61.300 0.135 0.000 1.357 15 I CB -0.357 37.701 38.000 0.097 0.000 1.051 15 I HN 0.337 nan 8.210 nan 0.000 0.409 16 A N 0.599 123.476 122.820 0.095 0.000 1.933 16 A HA -0.115 4.208 4.320 0.005 0.000 0.218 16 A C 2.168 179.798 177.584 0.077 0.000 1.175 16 A CA 1.439 53.515 52.037 0.065 0.000 0.628 16 A CB -0.721 18.294 19.000 0.026 0.000 0.814 16 A HN 0.447 nan 8.150 nan 0.000 0.444 17 L N -1.570 119.716 121.223 0.106 0.000 2.592 17 L HA 0.097 4.440 4.340 0.005 0.000 0.227 17 L C 0.121 177.080 176.870 0.148 0.000 1.127 17 L CA 0.033 54.931 54.840 0.098 0.000 0.884 17 L CB -0.078 42.038 42.059 0.097 0.000 1.065 17 L HN 0.315 nan 8.230 nan 0.000 0.457 18 K N -0.131 120.386 120.400 0.196 0.000 3.096 18 K HA -0.267 4.056 4.320 0.005 0.000 0.266 18 K C -0.152 176.627 176.600 0.298 0.000 1.043 18 K CA 0.472 56.905 56.287 0.243 0.000 0.758 18 K CB -1.974 30.699 32.500 0.289 0.000 1.260 18 K HN 0.244 nan 8.250 nan 0.000 0.481 19 Y N 1.893 122.290 120.300 0.162 0.000 2.511 19 Y HA 0.153 4.706 4.550 0.005 0.000 0.332 19 Y C 0.310 176.297 175.900 0.146 0.000 1.177 19 Y CA 0.001 58.183 58.100 0.137 0.000 1.422 19 Y CB 0.574 39.068 38.460 0.057 0.000 1.271 19 Y HN 0.201 nan 8.280 nan 0.000 0.550 20 N N 4.451 122.732 118.700 -0.699 0.000 2.260 20 N HA 0.066 4.809 4.740 0.005 0.000 0.293 20 N C -0.047 174.898 175.510 -0.941 0.000 1.058 20 N CA -0.416 52.243 53.050 -0.652 0.000 0.824 20 N CB 1.895 40.269 38.487 -0.189 0.000 1.551 20 N HN 0.921 nan 8.380 nan 0.000 0.475 21 Q N 0.414 119.846 119.800 -0.614 0.000 2.437 21 Q HA -0.033 4.310 4.340 0.005 0.000 0.210 21 Q C -0.608 175.297 176.000 -0.158 0.000 0.972 21 Q CA 1.040 56.694 55.803 -0.249 0.000 0.903 21 Q CB 0.184 28.977 28.738 0.092 0.000 0.967 21 Q HN 0.297 nan 8.270 nan 0.000 0.486 22 D N -0.175 120.136 120.400 -0.150 0.000 2.462 22 D HA 0.348 4.992 4.640 0.005 0.000 0.245 22 D C 0.140 176.388 176.300 -0.087 0.000 1.122 22 D CA -0.258 53.680 54.000 -0.103 0.000 0.864 22 D CB 1.507 42.259 40.800 -0.080 0.000 1.098 22 D HN 0.136 nan 8.370 nan 0.000 0.541 23 A N 2.670 125.455 122.820 -0.059 0.000 2.070 23 A HA -0.137 4.186 4.320 0.005 0.000 0.220 23 A C 1.899 179.401 177.584 -0.136 0.000 1.159 23 A CA 1.985 53.996 52.037 -0.043 0.000 0.656 23 A CB -0.600 18.409 19.000 0.013 0.000 0.800 23 A HN 0.633 nan 8.150 nan 0.000 0.453 24 T N -2.658 111.820 114.554 -0.127 0.000 3.055 24 T HA 0.051 4.405 4.350 0.005 0.000 0.265 24 T C 0.967 175.598 174.700 -0.116 0.000 1.111 24 T CA 1.002 63.023 62.100 -0.131 0.000 1.118 24 T CB -0.227 68.574 68.868 -0.111 0.000 0.909 24 T HN 0.459 nan 8.240 nan 0.000 0.501 25 K N 2.455 122.796 120.400 -0.100 0.000 3.095 25 K HA 0.340 4.663 4.320 0.005 0.000 0.220 25 K C -0.061 176.492 176.600 -0.079 0.000 1.216 25 K CA -0.346 55.892 56.287 -0.081 0.000 1.167 25 K CB 0.492 32.957 32.500 -0.058 0.000 1.199 25 K HN 0.492 nan 8.250 nan 0.000 0.458 26 S N -1.005 114.619 115.700 -0.127 0.000 2.704 26 S HA 0.323 4.796 4.470 0.005 0.000 0.296 26 S C 0.072 174.519 174.600 -0.256 0.000 1.138 26 S CA -0.964 57.157 58.200 -0.131 0.000 0.875 26 S CB 1.560 64.694 63.200 -0.110 0.000 1.151 26 S HN 0.231 nan 8.310 nan 0.000 0.500 27 E N 0.489 120.533 120.200 -0.260 0.000 2.411 27 E HA 0.106 4.459 4.350 0.005 0.000 0.204 27 E C 1.524 177.777 176.600 -0.577 0.000 1.059 27 E CA -0.318 55.924 56.400 -0.262 0.000 1.112 27 E CB 0.054 29.740 29.700 -0.023 0.000 1.168 27 E HN 0.631 nan 8.360 nan 0.000 0.445 28 R N -0.275 119.513 120.500 -1.186 0.000 2.096 28 R HA -0.104 4.239 4.340 0.005 0.000 0.235 28 R C 1.713 177.681 176.300 -0.554 0.000 1.127 28 R CA 1.105 56.321 56.100 -1.473 0.000 0.968 28 R CB -0.716 28.476 30.300 -1.846 0.000 0.861 28 R HN 0.010 nan 8.270 nan 0.000 0.440 29 V N 1.951 121.629 119.914 -0.393 0.000 2.295 29 V HA -0.211 3.912 4.120 0.005 0.000 0.246 29 V C 2.826 178.846 176.094 -0.123 0.000 1.049 29 V CA 1.980 64.153 62.300 -0.211 0.000 1.024 29 V CB -0.788 30.932 31.823 -0.171 0.000 0.648 29 V HN 0.573 nan 8.190 nan 0.000 0.447 30 A N 0.009 122.764 122.820 -0.108 0.000 1.933 30 A HA -0.122 4.202 4.320 0.005 0.000 0.218 30 A C 2.373 179.970 177.584 0.022 0.000 1.175 30 A CA 2.107 54.124 52.037 -0.032 0.000 0.628 30 A CB -0.711 18.280 19.000 -0.015 0.000 0.814 30 A HN 0.585 nan 8.150 nan 0.000 0.444 31 A N -1.143 121.712 122.820 0.059 0.000 2.014 31 A HA 0.364 4.687 4.320 0.005 0.000 0.218 31 A C 1.736 179.410 177.584 0.151 0.000 1.163 31 A CA 1.423 53.565 52.037 0.175 0.000 0.652 31 A CB -0.966 18.280 19.000 0.411 0.000 0.808 31 A HN 2.058 nan 8.150 nan 0.000 0.449 32 A N -0.508 122.367 122.820 0.091 0.000 2.640 32 A HA -0.187 4.136 4.320 0.005 0.000 0.300 32 A C 0.332 178.002 177.584 0.144 0.000 1.499 32 A CA 0.796 52.880 52.037 0.078 0.000 0.759 32 A CB -1.581 17.450 19.000 0.051 0.000 1.048 32 A HN 0.450 nan 8.150 nan 0.000 0.450 33 R N -0.090 120.554 120.500 0.240 0.000 2.623 33 R HA 0.325 4.668 4.340 0.005 0.000 0.271 33 R C -2.136 174.336 176.300 0.286 0.000 1.043 33 R CA -1.461 54.823 56.100 0.306 0.000 1.083 33 R CB -0.443 30.144 30.300 0.478 0.000 0.974 33 R HN 0.546 nan 8.270 nan 0.000 0.436 34 P HA 0.209 nan 4.420 nan 0.000 0.277 34 P C 0.419 177.914 177.300 0.326 0.000 1.240 34 P CA -0.011 63.220 63.100 0.219 0.000 0.798 34 P CB 1.157 32.944 31.700 0.144 0.000 0.979 35 G N 0.551 109.507 108.800 0.260 0.000 2.481 35 G HA2 -0.100 3.864 3.960 0.005 0.000 0.200 35 G HA3 -0.100 3.864 3.960 0.005 0.000 0.200 35 G C -0.448 174.627 174.900 0.292 0.000 1.012 35 G CA -0.254 45.017 45.100 0.286 0.000 0.676 35 G HN 0.521 nan 8.290 nan 0.000 0.488 36 L N 0.738 122.122 121.223 0.268 0.000 2.518 36 L HA 0.510 4.853 4.340 0.005 0.000 0.257 36 L C -2.576 174.288 176.870 -0.011 0.000 0.980 36 L CA -2.213 52.688 54.840 0.102 0.000 0.837 36 L CB 2.597 44.686 42.059 0.049 0.000 1.410 36 L HN -0.106 nan 8.230 nan 0.000 0.410 37 P HA 0.042 nan 4.420 nan 0.000 0.266 37 P C -2.053 175.166 177.300 -0.135 0.000 1.195 37 P CA -0.823 62.243 63.100 -0.058 0.000 0.768 37 P CB 0.134 31.808 31.700 -0.044 0.000 0.838 38 P HA -0.184 nan 4.420 nan 0.000 0.218 38 P C 0.953 178.087 177.300 -0.278 0.000 1.148 38 P CA 1.576 64.534 63.100 -0.237 0.000 0.822 38 P CB 0.060 31.637 31.700 -0.205 0.000 0.784 39 E N 0.277 120.358 120.200 -0.198 0.000 2.338 39 E HA -0.140 4.214 4.350 0.005 0.000 0.197 39 E C 1.503 178.020 176.600 -0.139 0.000 1.007 39 E CA 0.799 57.093 56.400 -0.177 0.000 0.849 39 E CB -0.303 29.322 29.700 -0.125 0.000 0.774 39 E HN 0.557 nan 8.360 nan 0.000 0.506 40 E N 0.433 120.550 120.200 -0.139 0.000 2.479 40 E HA 0.016 4.369 4.350 0.005 0.000 0.193 40 E C 0.097 176.633 176.600 -0.106 0.000 1.049 40 E CA -0.054 56.304 56.400 -0.071 0.000 0.870 40 E CB 0.242 29.911 29.700 -0.051 0.000 0.944 40 E HN 0.253 nan 8.360 nan 0.000 0.492 41 Q N 0.704 120.313 119.800 -0.318 0.000 2.267 41 Q HA 0.296 4.639 4.340 0.005 0.000 0.255 41 Q C -0.573 175.387 176.000 -0.067 0.000 0.923 41 Q CA -0.061 55.372 55.803 -0.617 0.000 0.925 41 Q CB 0.869 28.883 28.738 -1.207 0.000 1.195 41 Q HN 0.287 nan 8.270 nan 0.000 0.417 42 H N -2.710 116.391 119.070 0.052 0.000 2.932 42 H HA 0.285 4.845 4.556 0.006 0.000 0.307 42 H C -0.190 175.397 175.328 0.430 0.000 1.391 42 H CA -1.055 55.150 56.048 0.261 0.000 1.130 42 H CB -0.054 29.785 29.762 0.127 0.000 1.836 42 H HN 0.527 nan 8.280 nan 0.000 0.522 43 C N 0.278 119.829 119.300 0.419 0.000 2.413 43 C HA -0.082 4.381 4.460 0.005 0.000 0.277 43 C C 2.947 178.044 174.990 0.179 0.000 1.265 43 C CA 1.661 60.865 59.018 0.309 0.000 1.752 43 C CB -1.635 26.262 27.740 0.263 0.000 1.998 43 C HN 0.870 nan 8.230 nan 0.000 0.489 44 A N 2.072 124.972 122.820 0.133 0.000 2.070 44 A HA -0.156 4.167 4.320 0.005 0.000 0.220 44 A C 1.400 178.973 177.584 -0.020 0.000 1.159 44 A CA 1.969 54.039 52.037 0.055 0.000 0.656 44 A CB -0.526 18.546 19.000 0.120 0.000 0.800 44 A HN 0.808 nan 8.150 nan 0.000 0.453 45 N N -1.580 117.088 118.700 -0.053 0.000 2.328 45 N HA 0.193 4.937 4.740 0.005 0.000 0.247 45 N C -0.447 175.104 175.510 0.070 0.000 1.165 45 N CA -0.259 52.813 53.050 0.037 0.000 0.873 45 N CB -0.785 37.739 38.487 0.061 0.000 1.125 45 N HN 0.247 nan 8.380 nan 0.000 0.513 46 C N 0.613 119.897 119.300 -0.028 0.000 2.341 46 C HA 0.351 4.814 4.460 0.005 0.000 0.338 46 C C 1.855 176.645 174.990 -0.333 0.000 1.257 46 C CA -0.432 58.360 59.018 -0.376 0.000 1.883 46 C CB 1.136 28.749 27.740 -0.212 0.000 2.334 46 C HN 0.578 nan 8.230 nan 0.000 0.524 47 Q N 2.534 122.008 119.800 -0.544 0.000 2.234 47 Q HA -0.068 4.275 4.340 0.005 0.000 0.206 47 Q C 0.841 176.536 176.000 -0.509 0.000 0.980 47 Q CA 2.251 57.718 55.803 -0.559 0.000 0.869 47 Q CB -0.290 27.969 28.738 -0.798 0.000 0.912 47 Q HN 0.859 nan 8.270 nan 0.000 0.436 48 F N -0.588 119.275 119.950 -0.144 0.000 2.797 48 F HA 0.240 4.771 4.527 0.007 0.000 0.302 48 F C 0.874 176.656 175.800 -0.031 0.000 1.130 48 F CA -0.078 57.875 58.000 -0.078 0.000 1.387 48 F CB -0.305 38.651 39.000 -0.074 0.000 1.107 48 F HN 0.090 nan 8.300 nan 0.000 0.577 49 M N 1.345 120.997 119.600 0.087 0.000 2.219 49 M HA 0.154 4.638 4.480 0.005 0.000 0.353 49 M C -0.479 175.855 176.300 0.057 0.000 1.304 49 M CA 0.327 55.678 55.300 0.085 0.000 1.115 49 M CB 0.492 33.133 32.600 0.069 0.000 1.664 49 M HN 0.063 nan 8.290 nan 0.000 0.459 50 Q N 4.190 124.032 119.800 0.070 0.000 2.400 50 Q HA 0.414 4.757 4.340 0.005 0.000 0.255 50 Q C 0.248 176.278 176.000 0.050 0.000 1.008 50 Q CA -0.370 55.465 55.803 0.054 0.000 0.841 50 Q CB 1.461 30.236 28.738 0.061 0.000 1.220 50 Q HN 0.931 nan 8.270 nan 0.000 0.474 51 A N 2.874 125.715 122.820 0.035 0.000 2.208 51 A HA -0.045 4.279 4.320 0.005 0.000 0.209 51 A C 1.208 178.814 177.584 0.037 0.000 1.161 51 A CA 0.537 52.596 52.037 0.037 0.000 0.782 51 A CB -0.038 18.977 19.000 0.026 0.000 0.816 51 A HN 0.756 nan 8.150 nan 0.000 0.477 52 N N 0.047 118.767 118.700 0.034 0.000 2.268 52 N HA 0.168 4.912 4.740 0.005 0.000 0.204 52 N C -0.921 174.612 175.510 0.037 0.000 1.124 52 N CA 0.052 53.121 53.050 0.032 0.000 0.838 52 N CB 0.379 38.880 38.487 0.024 0.000 0.994 52 N HN 0.148 nan 8.380 nan 0.000 0.489 53 V N 0.161 120.104 119.914 0.047 0.000 2.604 53 V HA 0.669 4.792 4.120 0.005 0.000 0.305 53 V C 0.680 176.815 176.094 0.070 0.000 1.043 53 V CA -0.210 62.122 62.300 0.053 0.000 0.888 53 V CB 1.161 33.017 31.823 0.055 0.000 0.995 53 V HN 0.398 nan 8.190 nan 0.000 0.429 54 G N 3.287 112.130 108.800 0.071 0.000 2.615 54 G HA2 -0.020 3.943 3.960 0.005 0.000 0.218 54 G HA3 -0.020 3.943 3.960 0.005 0.000 0.218 54 G C -0.742 174.214 174.900 0.095 0.000 1.339 54 G CA 0.126 45.285 45.100 0.098 0.000 0.884 54 G HN 0.897 nan 8.290 nan 0.000 0.559 55 E N -0.062 120.216 120.200 0.130 0.000 2.354 55 E HA 0.545 4.899 4.350 0.005 0.000 0.283 55 E C 0.753 177.446 176.600 0.155 0.000 0.938 55 E CA 1.044 57.516 56.400 0.119 0.000 0.777 55 E CB 1.158 30.919 29.700 0.102 0.000 1.222 55 E HN 2.531 nan 8.360 nan 0.000 0.423 56 G N 4.874 113.737 108.800 0.105 0.000 2.556 56 G HA2 -0.329 3.634 3.960 0.005 0.000 0.283 56 G HA3 -0.329 3.634 3.960 0.005 0.000 0.283 56 G C 0.417 175.341 174.900 0.040 0.000 1.177 56 G CA 0.495 45.647 45.100 0.087 0.000 0.978 56 G HN 0.600 nan 8.290 nan 0.000 0.554 57 D N 0.726 121.103 120.400 -0.038 0.000 2.363 57 D HA 0.162 4.805 4.640 0.005 0.000 0.226 57 D C 0.225 176.290 176.300 -0.391 0.000 1.020 57 D CA 0.491 54.334 54.000 -0.262 0.000 0.892 57 D CB -0.055 40.478 40.800 -0.444 0.000 0.900 57 D HN 0.354 nan 8.370 nan 0.000 0.531 58 W N 1.650 122.977 121.300 0.044 0.000 2.336 58 W HA 0.343 5.007 4.660 0.006 0.000 0.315 58 W C 0.463 177.004 176.519 0.037 0.000 1.016 58 W CA -0.872 56.498 57.345 0.041 0.000 1.318 58 W CB 1.079 30.557 29.460 0.030 0.000 1.247 58 W HN -0.520 nan 8.180 nan 0.000 0.414 59 K N 1.367 121.892 120.400 0.208 0.000 2.352 59 K HA 0.689 5.012 4.320 0.005 0.000 0.240 59 K C 0.305 176.981 176.600 0.126 0.000 1.017 59 K CA -1.078 55.291 56.287 0.138 0.000 0.851 59 K CB 1.287 33.843 32.500 0.093 0.000 1.261 59 K HN 0.510 nan 8.250 nan 0.000 0.451 60 G N -0.288 108.572 108.800 0.100 0.000 2.539 60 G HA2 0.318 4.281 3.960 0.005 0.000 0.258 60 G HA3 0.318 4.281 3.960 0.005 0.000 0.258 60 G C -0.697 174.266 174.900 0.104 0.000 1.202 60 G CA -0.248 44.907 45.100 0.092 0.000 0.851 60 G HN 0.482 nan 8.290 nan 0.000 0.556 61 C N 1.884 121.256 119.300 0.119 0.000 2.431 61 C HA 0.430 4.893 4.460 0.005 0.000 0.321 61 C C 1.365 176.437 174.990 0.136 0.000 1.202 61 C CA -0.690 58.426 59.018 0.162 0.000 1.398 61 C CB 1.399 29.277 27.740 0.230 0.000 2.047 61 C HN 0.900 nan 8.230 nan 0.000 0.465 62 Q N 2.570 122.442 119.800 0.119 0.000 2.181 62 Q HA -0.104 4.239 4.340 0.005 0.000 0.205 62 Q C 1.497 177.446 176.000 -0.085 0.000 0.980 62 Q CA 1.907 57.736 55.803 0.043 0.000 0.862 62 Q CB 0.062 28.872 28.738 0.120 0.000 0.905 62 Q HN 0.930 nan 8.270 nan 0.000 0.429 63 L N -0.956 120.155 121.223 -0.185 0.000 2.552 63 L HA 0.014 4.358 4.340 0.005 0.000 0.227 63 L C 0.217 176.779 176.870 -0.514 0.000 1.146 63 L CA 0.231 54.817 54.840 -0.422 0.000 0.858 63 L CB -0.066 41.628 42.059 -0.609 0.000 0.969 63 L HN 0.006 nan 8.230 nan 0.000 0.451 64 F N 1.088 120.962 119.950 -0.128 0.000 2.531 64 F HA 0.338 4.868 4.527 0.005 0.000 0.333 64 F C -2.107 173.648 175.800 -0.075 0.000 1.292 64 F CA -2.350 55.583 58.000 -0.113 0.000 1.184 64 F CB 0.518 39.429 39.000 -0.148 0.000 1.426 64 F HN -0.170 nan 8.300 nan 0.000 0.559 65 P HA 0.153 nan 4.420 nan 0.000 0.267 65 P C 0.885 178.207 177.300 0.038 0.000 1.205 65 P CA 0.845 63.960 63.100 0.025 0.000 0.765 65 P CB 1.272 32.963 31.700 -0.015 0.000 0.828 66 G N 2.058 110.879 108.800 0.035 0.000 2.179 66 G HA2 -0.223 3.741 3.960 0.005 0.000 0.260 66 G HA3 -0.223 3.741 3.960 0.005 0.000 0.260 66 G C 0.125 175.042 174.900 0.027 0.000 0.977 66 G CA 0.173 45.289 45.100 0.025 0.000 0.641 66 G HN 0.590 nan 8.290 nan 0.000 0.533 67 K N -1.015 119.411 120.400 0.044 0.000 2.279 67 K HA 0.889 5.212 4.320 0.005 0.000 0.238 67 K C -0.346 176.269 176.600 0.024 0.000 1.084 67 K CA -0.971 55.328 56.287 0.020 0.000 0.885 67 K CB 1.574 34.083 32.500 0.015 0.000 1.319 67 K HN 0.092 nan 8.250 nan 0.000 0.494 68 L N 1.782 123.012 121.223 0.012 0.000 2.401 68 L HA 0.506 4.849 4.340 0.005 0.000 0.266 68 L C -0.727 176.211 176.870 0.114 0.000 0.991 68 L CA -1.157 53.738 54.840 0.093 0.000 0.818 68 L CB 1.646 43.805 42.059 0.165 0.000 1.321 68 L HN 0.567 nan 8.230 nan 0.000 0.413 69 I N -1.120 119.532 120.570 0.138 0.000 3.076 69 I HA 0.534 4.707 4.170 0.005 0.000 0.313 69 I C -0.242 176.045 176.117 0.283 0.000 1.053 69 I CA -0.586 60.815 61.300 0.170 0.000 1.048 69 I CB 0.879 38.880 38.000 0.002 0.000 1.264 69 I HN 0.431 nan 8.210 nan 0.000 0.498 70 N N 1.138 119.928 118.700 0.150 0.000 2.456 70 N HA 0.199 4.942 4.740 0.005 0.000 0.288 70 N C 0.959 176.407 175.510 -0.104 0.000 1.059 70 N CA -0.260 52.584 53.050 -0.344 0.000 0.946 70 N CB 2.085 40.172 38.487 -0.667 0.000 1.150 70 N HN 0.759 nan 8.380 nan 0.000 0.479 71 V N 1.259 121.090 119.914 -0.137 0.000 2.867 71 V HA -0.068 4.056 4.120 0.005 0.000 0.260 71 V C 0.944 177.108 176.094 0.117 0.000 1.099 71 V CA 1.277 63.592 62.300 0.026 0.000 1.122 71 V CB -0.469 31.365 31.823 0.018 0.000 0.708 71 V HN 0.547 nan 8.190 nan 0.000 0.490 72 N N 1.415 120.102 118.700 -0.022 0.000 2.314 72 N HA 0.237 4.981 4.740 0.005 0.000 0.200 72 N C 0.840 176.356 175.510 0.010 0.000 1.135 72 N CA 0.804 53.828 53.050 -0.043 0.000 0.835 72 N CB 0.695 39.085 38.487 -0.161 0.000 0.989 72 N HN 0.688 nan 8.380 nan 0.000 0.478 73 G N -0.617 108.236 108.800 0.088 0.000 2.531 73 G HA2 0.410 4.373 3.960 0.005 0.000 0.281 73 G HA3 0.410 4.373 3.960 0.005 0.000 0.281 73 G C -1.238 173.839 174.900 0.295 0.000 1.382 73 G CA -0.370 44.783 45.100 0.088 0.000 1.045 73 G HN 0.279 nan 8.290 nan 0.000 0.533 74 W N -1.326 119.986 121.300 0.019 0.000 3.153 74 W HA 0.464 5.126 4.660 0.003 0.000 0.316 74 W C -0.727 175.921 176.519 0.214 0.000 1.255 74 W CA -0.968 56.466 57.345 0.148 0.000 1.192 74 W CB 0.976 30.463 29.460 0.045 0.000 1.400 74 W HN 0.891 nan 8.180 nan 0.000 0.568 75 C N 2.194 121.144 119.300 -0.584 0.000 3.291 75 C HA 0.833 5.296 4.460 0.005 0.000 0.316 75 C C 1.050 175.152 174.990 -1.480 0.000 1.391 75 C CA -0.169 58.475 59.018 -0.624 0.000 1.394 75 C CB 1.262 29.038 27.740 0.060 0.000 1.744 75 C HN 1.391 nan 8.230 nan 0.000 0.461 76 A N 0.662 122.996 122.820 -0.811 0.000 2.209 76 A HA 0.137 4.460 4.320 0.005 0.000 0.212 76 A C 1.792 179.262 177.584 -0.189 0.000 1.158 76 A CA 1.680 53.435 52.037 -0.470 0.000 0.742 76 A CB -0.686 18.298 19.000 -0.026 0.000 0.790 76 A HN 1.023 nan 8.150 nan 0.000 0.472 77 S N -1.465 114.131 115.700 -0.174 0.000 2.631 77 S HA 0.039 4.512 4.470 0.005 0.000 0.217 77 S C 0.104 174.745 174.600 0.068 0.000 0.958 77 S CA -0.735 57.445 58.200 -0.033 0.000 0.920 77 S CB -0.372 62.770 63.200 -0.097 0.000 0.776 77 S HN 0.694 nan 8.310 nan 0.000 0.517 78 W N 3.046 124.226 121.300 -0.201 0.000 2.484 78 W HA 0.043 4.703 4.660 0.001 0.000 0.337 78 W C -0.412 176.134 176.519 0.046 0.000 1.214 78 W CA 1.089 58.380 57.345 -0.089 0.000 1.296 78 W CB 0.182 29.551 29.460 -0.151 0.000 1.174 78 W HN -0.097 nan 8.180 nan 0.000 0.564 79 T N 7.883 121.847 114.554 -0.984 0.000 2.971 79 T HA 0.217 4.570 4.350 0.005 0.000 0.304 79 T C -0.848 172.985 174.700 -1.445 0.000 1.038 79 T CA -0.895 60.657 62.100 -0.914 0.000 1.007 79 T CB 1.198 69.767 68.868 -0.498 0.000 1.055 79 T HN 0.438 nan 8.240 nan 0.000 0.451 80 L N 2.947 123.478 121.223 -1.152 0.000 2.525 80 L HA 0.290 4.633 4.340 0.005 0.000 0.278 80 L C 0.531 177.111 176.870 -0.484 0.000 1.218 80 L CA -0.036 54.371 54.840 -0.720 0.000 0.878 80 L CB 0.253 42.180 42.059 -0.221 0.000 1.127 80 L HN 0.519 nan 8.230 nan 0.000 0.492 81 K N 4.597 124.795 120.400 -0.336 0.000 2.307 81 K HA 0.303 4.626 4.320 0.005 0.000 0.285 81 K C 0.323 176.825 176.600 -0.163 0.000 1.073 81 K CA 1.058 57.201 56.287 -0.239 0.000 0.996 81 K CB 0.324 32.733 32.500 -0.151 0.000 0.994 81 K HN 0.673 nan 8.250 nan 0.000 0.452 82 A N 3.689 126.402 122.820 -0.178 0.000 2.431 82 A HA 0.314 4.637 4.320 0.005 0.000 0.239 82 A C 0.922 178.447 177.584 -0.099 0.000 1.230 82 A CA 0.184 52.150 52.037 -0.119 0.000 0.928 82 A CB 0.132 19.059 19.000 -0.122 0.000 1.006 82 A HN 0.715 nan 8.150 nan 0.000 0.520 83 G N 0.000 108.732 108.800 -0.113 0.000 5.446 83 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 83 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 83 G CA 0.000 45.049 45.100 -0.085 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925