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 2fla_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 0.000 177.555 177.584 -0.049 0.000 1.274 1 A CA 0.000 52.064 52.037 0.045 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 A N 3.419 126.128 122.820 -0.184 0.000 2.371 2 A HA 0.758 5.075 4.320 -0.004 0.000 0.257 2 A C -1.685 175.495 177.584 -0.672 0.000 1.089 2 A CA -0.996 50.614 52.037 -0.711 0.000 0.794 2 A CB -0.530 18.183 19.000 -0.478 0.000 1.029 2 A HN 0.715 nan 8.150 nan 0.000 0.488 3 P HA 0.173 nan 4.420 nan 0.000 0.271 3 P C 0.771 177.868 177.300 -0.338 0.000 1.233 3 P CA 0.425 63.208 63.100 -0.528 0.000 0.789 3 P CB 0.680 32.066 31.700 -0.523 0.000 0.951 4 A N 2.170 124.866 122.820 -0.206 0.000 2.024 4 A HA -0.194 4.123 4.320 -0.004 0.000 0.220 4 A C 1.390 178.903 177.584 -0.118 0.000 1.164 4 A CA 1.759 53.714 52.037 -0.137 0.000 0.643 4 A CB -1.118 17.826 19.000 -0.093 0.000 0.806 4 A HN 0.744 nan 8.150 nan 0.000 0.451 5 N N -0.188 118.437 118.700 -0.124 0.000 2.279 5 N HA 0.375 5.113 4.740 -0.004 0.000 0.226 5 N C 0.176 175.625 175.510 -0.102 0.000 1.126 5 N CA 0.398 53.395 53.050 -0.087 0.000 0.846 5 N CB -0.562 37.893 38.487 -0.054 0.000 1.050 5 N HN 0.321 nan 8.380 nan 0.000 0.502 6 A N 0.425 123.145 122.820 -0.166 0.000 2.483 6 A HA 0.328 4.646 4.320 -0.004 0.000 0.238 6 A C 0.335 177.866 177.584 -0.089 0.000 1.070 6 A CA -0.457 51.497 52.037 -0.139 0.000 0.770 6 A CB 0.294 19.138 19.000 -0.259 0.000 1.008 6 A HN 0.134 nan 8.150 nan 0.000 0.497 7 V N 2.851 122.685 119.914 -0.134 0.000 2.540 7 V HA 0.281 4.398 4.120 -0.004 0.000 0.297 7 V C 1.174 177.247 176.094 -0.036 0.000 1.024 7 V CA 0.786 62.937 62.300 -0.248 0.000 1.105 7 V CB 0.209 31.514 31.823 -0.865 0.000 0.938 7 V HN 1.121 nan 8.190 nan 0.000 0.482 8 T N 2.055 116.609 114.554 0.000 0.000 2.950 8 T HA 0.651 4.999 4.350 -0.004 0.000 0.288 8 T C 1.038 175.801 174.700 0.105 0.000 1.035 8 T CA -0.179 61.962 62.100 0.069 0.000 1.028 8 T CB 1.940 70.830 68.868 0.037 0.000 1.109 8 T HN 0.691 nan 8.240 nan 0.000 0.514 9 A N 0.257 123.144 122.820 0.111 0.000 2.121 9 A HA 0.053 4.371 4.320 -0.004 0.000 0.218 9 A C 1.473 179.113 177.584 0.092 0.000 1.154 9 A CA 1.104 53.209 52.037 0.114 0.000 0.679 9 A CB -0.677 18.375 19.000 0.086 0.000 0.795 9 A HN 0.825 nan 8.150 nan 0.000 0.458 10 D N -0.137 120.306 120.400 0.072 0.000 2.369 10 D HA 0.045 4.683 4.640 -0.004 0.000 0.211 10 D C -0.068 176.270 176.300 0.064 0.000 1.077 10 D CA -0.081 53.955 54.000 0.060 0.000 0.842 10 D CB 0.026 40.852 40.800 0.043 0.000 0.947 10 D HN 0.377 nan 8.370 nan 0.000 0.509 11 D N 1.271 121.718 120.400 0.078 0.000 2.401 11 D HA 0.002 4.640 4.640 -0.004 0.000 0.254 11 D C -1.593 174.770 176.300 0.104 0.000 1.192 11 D CA -1.601 52.453 54.000 0.090 0.000 0.885 11 D CB 2.058 42.921 40.800 0.106 0.000 1.147 11 D HN -0.092 nan 8.370 nan 0.000 0.478 12 P HA -0.107 nan 4.420 nan 0.000 0.215 12 P C 1.223 178.567 177.300 0.072 0.000 1.153 12 P CA 1.324 64.461 63.100 0.062 0.000 0.853 12 P CB 0.216 31.936 31.700 0.033 0.000 0.788 13 T N -0.815 113.786 114.554 0.078 0.000 2.821 13 T HA -0.068 4.279 4.350 -0.004 0.000 0.267 13 T C 1.891 176.711 174.700 0.201 0.000 1.046 13 T CA 1.440 63.568 62.100 0.047 0.000 1.139 13 T CB -0.849 67.952 68.868 -0.111 0.000 0.871 13 T HN 0.041 nan 8.240 nan 0.000 0.454 14 A N 1.171 124.202 122.820 0.352 0.000 1.933 14 A HA -0.026 4.291 4.320 -0.004 0.000 0.218 14 A C 2.238 179.976 177.584 0.257 0.000 1.175 14 A CA 1.186 53.439 52.037 0.360 0.000 0.628 14 A CB -0.746 18.395 19.000 0.235 0.000 0.814 14 A HN 0.521 nan 8.150 nan 0.000 0.444 15 I N -0.271 120.405 120.570 0.176 0.000 2.179 15 I HA -0.269 3.899 4.170 -0.004 0.000 0.242 15 I C 2.973 179.163 176.117 0.122 0.000 1.088 15 I CA 1.115 62.496 61.300 0.135 0.000 1.357 15 I CB -0.356 37.702 38.000 0.097 0.000 1.051 15 I HN 0.338 nan 8.210 nan 0.000 0.409 16 A N 0.621 123.499 122.820 0.098 0.000 1.933 16 A HA -0.122 4.196 4.320 -0.004 0.000 0.218 16 A C 2.182 179.814 177.584 0.081 0.000 1.175 16 A CA 1.448 53.526 52.037 0.068 0.000 0.628 16 A CB -0.744 18.274 19.000 0.030 0.000 0.814 16 A HN 0.443 nan 8.150 nan 0.000 0.444 17 L N -1.502 119.787 121.223 0.109 0.000 2.592 17 L HA 0.078 4.415 4.340 -0.004 0.000 0.227 17 L C 0.113 177.077 176.870 0.157 0.000 1.127 17 L CA 0.094 54.996 54.840 0.102 0.000 0.884 17 L CB -0.118 42.002 42.059 0.102 0.000 1.065 17 L HN 0.334 nan 8.230 nan 0.000 0.457 18 K N -0.217 120.305 120.400 0.204 0.000 3.096 18 K HA -0.270 4.048 4.320 -0.004 0.000 0.266 18 K C -0.138 176.649 176.600 0.310 0.000 1.043 18 K CA 0.451 56.889 56.287 0.251 0.000 0.758 18 K CB -2.067 30.608 32.500 0.292 0.000 1.260 18 K HN 0.246 nan 8.250 nan 0.000 0.481 19 Y N 1.883 122.282 120.300 0.165 0.000 2.497 19 Y HA 0.146 4.694 4.550 -0.005 0.000 0.334 19 Y C 0.341 176.332 175.900 0.151 0.000 1.199 19 Y CA 0.029 58.214 58.100 0.142 0.000 1.425 19 Y CB 0.590 39.080 38.460 0.050 0.000 1.291 19 Y HN 0.218 nan 8.280 nan 0.000 0.562 20 N N 4.216 122.533 118.700 -0.638 0.000 2.235 20 N HA 0.071 4.809 4.740 -0.004 0.000 0.293 20 N C -0.073 174.852 175.510 -0.975 0.000 1.083 20 N CA -0.426 52.235 53.050 -0.648 0.000 0.801 20 N CB 1.919 40.294 38.487 -0.185 0.000 1.559 20 N HN 0.916 nan 8.380 nan 0.000 0.472 21 Q N 0.271 119.693 119.800 -0.631 0.000 2.437 21 Q HA -0.024 4.313 4.340 -0.004 0.000 0.210 21 Q C -0.609 175.298 176.000 -0.154 0.000 0.972 21 Q CA 1.000 56.647 55.803 -0.259 0.000 0.903 21 Q CB 0.179 28.968 28.738 0.085 0.000 0.967 21 Q HN 0.296 nan 8.270 nan 0.000 0.486 22 D N -0.161 120.153 120.400 -0.145 0.000 2.462 22 D HA 0.352 4.990 4.640 -0.004 0.000 0.245 22 D C 0.147 176.397 176.300 -0.083 0.000 1.122 22 D CA -0.285 53.657 54.000 -0.097 0.000 0.864 22 D CB 1.510 42.265 40.800 -0.075 0.000 1.098 22 D HN 0.118 nan 8.370 nan 0.000 0.541 23 A N 2.672 125.462 122.820 -0.050 0.000 2.070 23 A HA -0.142 4.176 4.320 -0.004 0.000 0.220 23 A C 1.927 179.431 177.584 -0.133 0.000 1.159 23 A CA 1.996 54.011 52.037 -0.036 0.000 0.656 23 A CB -0.661 18.352 19.000 0.021 0.000 0.800 23 A HN 0.639 nan 8.150 nan 0.000 0.453 24 T N -2.682 111.798 114.554 -0.125 0.000 3.072 24 T HA 0.017 4.364 4.350 -0.004 0.000 0.266 24 T C 1.020 175.650 174.700 -0.116 0.000 1.127 24 T CA 1.221 63.243 62.100 -0.130 0.000 1.107 24 T CB -0.239 68.563 68.868 -0.110 0.000 0.910 24 T HN 0.459 nan 8.240 nan 0.000 0.513 25 K N 2.162 122.502 120.400 -0.100 0.000 2.981 25 K HA 0.315 4.633 4.320 -0.004 0.000 0.213 25 K C -0.018 176.534 176.600 -0.080 0.000 1.154 25 K CA -0.316 55.922 56.287 -0.081 0.000 1.111 25 K CB 0.621 33.086 32.500 -0.058 0.000 0.975 25 K HN 0.493 nan 8.250 nan 0.000 0.462 26 S N -0.919 114.704 115.700 -0.127 0.000 2.671 26 S HA 0.331 4.798 4.470 -0.004 0.000 0.299 26 S C 0.079 174.523 174.600 -0.260 0.000 1.116 26 S CA -0.908 57.209 58.200 -0.138 0.000 0.912 26 S CB 1.638 64.757 63.200 -0.135 0.000 1.130 26 S HN 0.209 nan 8.310 nan 0.000 0.501 27 E N 0.446 120.483 120.200 -0.272 0.000 2.411 27 E HA 0.117 4.465 4.350 -0.004 0.000 0.204 27 E C 1.519 177.765 176.600 -0.591 0.000 1.059 27 E CA -0.331 55.904 56.400 -0.276 0.000 1.112 27 E CB 0.065 29.736 29.700 -0.049 0.000 1.168 27 E HN 0.641 nan 8.360 nan 0.000 0.445 28 R N -0.308 119.476 120.500 -1.193 0.000 2.105 28 R HA -0.114 4.224 4.340 -0.004 0.000 0.239 28 R C 1.703 177.680 176.300 -0.539 0.000 1.135 28 R CA 1.120 56.366 56.100 -1.423 0.000 0.967 28 R CB -0.735 28.496 30.300 -1.782 0.000 0.861 28 R HN 0.018 nan 8.270 nan 0.000 0.442 29 V N 1.960 121.643 119.914 -0.385 0.000 2.295 29 V HA -0.228 3.889 4.120 -0.004 0.000 0.246 29 V C 2.843 178.862 176.094 -0.124 0.000 1.049 29 V CA 1.983 64.157 62.300 -0.210 0.000 1.024 29 V CB -0.812 30.907 31.823 -0.172 0.000 0.648 29 V HN 0.574 nan 8.190 nan 0.000 0.447 30 A N 0.051 122.805 122.820 -0.110 0.000 1.908 30 A HA -0.170 4.147 4.320 -0.004 0.000 0.218 30 A C 2.380 179.973 177.584 0.016 0.000 1.181 30 A CA 2.314 54.329 52.037 -0.037 0.000 0.627 30 A CB -0.783 18.205 19.000 -0.020 0.000 0.818 30 A HN 0.597 nan 8.150 nan 0.000 0.445 31 A N -1.363 121.486 122.820 0.048 0.000 1.968 31 A HA 0.374 4.691 4.320 -0.004 0.000 0.217 31 A C 1.738 179.408 177.584 0.143 0.000 1.169 31 A CA 1.450 53.585 52.037 0.163 0.000 0.638 31 A CB -0.941 18.287 19.000 0.380 0.000 0.812 31 A HN 2.114 nan 8.150 nan 0.000 0.446 32 A N -0.682 122.189 122.820 0.085 0.000 2.745 32 A HA -0.178 4.139 4.320 -0.004 0.000 0.296 32 A C 0.308 177.975 177.584 0.138 0.000 1.500 32 A CA 0.784 52.865 52.037 0.073 0.000 0.766 32 A CB -1.655 17.372 19.000 0.046 0.000 1.030 32 A HN 0.435 nan 8.150 nan 0.000 0.489 33 R N -0.132 120.506 120.500 0.230 0.000 2.623 33 R HA 0.343 4.680 4.340 -0.004 0.000 0.271 33 R C -2.129 174.341 176.300 0.282 0.000 1.043 33 R CA -1.482 54.798 56.100 0.301 0.000 1.083 33 R CB -0.448 30.138 30.300 0.477 0.000 0.974 33 R HN 0.544 nan 8.270 nan 0.000 0.436 34 P HA 0.218 nan 4.420 nan 0.000 0.276 34 P C 0.428 177.927 177.300 0.332 0.000 1.244 34 P CA -0.022 63.210 63.100 0.220 0.000 0.801 34 P CB 1.107 32.895 31.700 0.147 0.000 1.006 35 G N 0.285 109.243 108.800 0.264 0.000 2.481 35 G HA2 -0.105 3.853 3.960 -0.004 0.000 0.200 35 G HA3 -0.105 3.853 3.960 -0.004 0.000 0.200 35 G C -0.440 174.631 174.900 0.286 0.000 1.012 35 G CA -0.244 45.029 45.100 0.289 0.000 0.676 35 G HN 0.520 nan 8.290 nan 0.000 0.488 36 L N 0.774 122.145 121.223 0.247 0.000 2.469 36 L HA 0.515 4.853 4.340 -0.004 0.000 0.256 36 L C -2.542 174.322 176.870 -0.011 0.000 1.006 36 L CA -2.255 52.642 54.840 0.094 0.000 0.832 36 L CB 2.577 44.661 42.059 0.042 0.000 1.421 36 L HN -0.112 nan 8.230 nan 0.000 0.410 37 P HA 0.028 nan 4.420 nan 0.000 0.265 37 P C -2.050 175.169 177.300 -0.135 0.000 1.187 37 P CA -0.807 62.258 63.100 -0.058 0.000 0.766 37 P CB 0.106 31.780 31.700 -0.045 0.000 0.820 38 P HA -0.188 nan 4.420 nan 0.000 0.216 38 P C 0.938 178.073 177.300 -0.275 0.000 1.150 38 P CA 1.593 64.555 63.100 -0.229 0.000 0.837 38 P CB 0.071 31.653 31.700 -0.198 0.000 0.786 39 E N 0.304 120.384 120.200 -0.201 0.000 2.401 39 E HA -0.145 4.203 4.350 -0.004 0.000 0.199 39 E C 1.525 178.033 176.600 -0.153 0.000 1.023 39 E CA 0.819 57.108 56.400 -0.184 0.000 0.859 39 E CB -0.286 29.334 29.700 -0.134 0.000 0.780 39 E HN 0.559 nan 8.360 nan 0.000 0.523 40 E N 0.417 120.530 120.200 -0.145 0.000 2.479 40 E HA 0.017 4.365 4.350 -0.004 0.000 0.193 40 E C 0.107 176.663 176.600 -0.073 0.000 1.049 40 E CA -0.065 56.292 56.400 -0.071 0.000 0.870 40 E CB 0.270 29.942 29.700 -0.047 0.000 0.944 40 E HN 0.251 nan 8.360 nan 0.000 0.492 41 Q N 0.706 120.332 119.800 -0.289 0.000 2.267 41 Q HA 0.276 4.614 4.340 -0.004 0.000 0.255 41 Q C -0.534 175.463 176.000 -0.005 0.000 0.923 41 Q CA -0.003 55.458 55.803 -0.570 0.000 0.925 41 Q CB 0.847 28.890 28.738 -1.157 0.000 1.195 41 Q HN 0.297 nan 8.270 nan 0.000 0.417 42 H N -2.749 116.360 119.070 0.066 0.000 2.932 42 H HA 0.281 4.835 4.556 -0.002 0.000 0.307 42 H C -0.173 175.418 175.328 0.437 0.000 1.391 42 H CA -1.065 55.145 56.048 0.269 0.000 1.130 42 H CB -0.032 29.808 29.762 0.131 0.000 1.836 42 H HN 0.524 nan 8.280 nan 0.000 0.522 43 C N 0.297 119.806 119.300 0.348 0.000 2.413 43 C HA -0.079 4.378 4.460 -0.004 0.000 0.277 43 C C 2.976 178.017 174.990 0.085 0.000 1.265 43 C CA 1.602 60.769 59.018 0.250 0.000 1.752 43 C CB -1.646 26.234 27.740 0.233 0.000 1.998 43 C HN 0.860 nan 8.230 nan 0.000 0.489 44 A N 2.221 125.007 122.820 -0.057 0.000 2.024 44 A HA -0.176 4.141 4.320 -0.004 0.000 0.220 44 A C 1.507 179.027 177.584 -0.107 0.000 1.164 44 A CA 2.077 54.063 52.037 -0.085 0.000 0.643 44 A CB -0.567 18.407 19.000 -0.043 0.000 0.806 44 A HN 0.803 nan 8.150 nan 0.000 0.451 45 N N -1.603 117.020 118.700 -0.128 0.000 2.273 45 N HA 0.173 4.911 4.740 -0.004 0.000 0.231 45 N C -0.340 175.204 175.510 0.057 0.000 1.134 45 N CA -0.180 52.888 53.050 0.030 0.000 0.856 45 N CB -0.804 37.741 38.487 0.097 0.000 1.068 45 N HN 0.273 nan 8.380 nan 0.000 0.510 46 C N 0.578 119.840 119.300 -0.064 0.000 2.358 46 C HA 0.339 4.797 4.460 -0.004 0.000 0.342 46 C C 1.853 176.633 174.990 -0.350 0.000 1.234 46 C CA -0.447 58.333 59.018 -0.396 0.000 1.969 46 C CB 1.102 28.704 27.740 -0.230 0.000 2.346 46 C HN 0.557 nan 8.230 nan 0.000 0.525 47 Q N 2.503 121.968 119.800 -0.559 0.000 2.234 47 Q HA -0.071 4.266 4.340 -0.004 0.000 0.206 47 Q C 0.940 176.618 176.000 -0.538 0.000 0.980 47 Q CA 2.263 57.717 55.803 -0.582 0.000 0.869 47 Q CB -0.292 27.961 28.738 -0.809 0.000 0.912 47 Q HN 0.866 nan 8.270 nan 0.000 0.436 48 F N -0.655 119.203 119.950 -0.154 0.000 2.789 48 F HA 0.219 4.744 4.527 -0.002 0.000 0.300 48 F C 1.041 176.817 175.800 -0.040 0.000 1.132 48 F CA 0.025 57.972 58.000 -0.088 0.000 1.404 48 F CB -0.261 38.689 39.000 -0.084 0.000 1.114 48 F HN 0.089 nan 8.300 nan 0.000 0.584 49 M N 1.312 120.956 119.600 0.073 0.000 2.228 49 M HA 0.123 4.600 4.480 -0.004 0.000 0.351 49 M C -0.463 175.865 176.300 0.048 0.000 1.233 49 M CA 0.319 55.663 55.300 0.074 0.000 1.129 49 M CB 0.515 33.147 32.600 0.053 0.000 1.604 49 M HN 0.059 nan 8.290 nan 0.000 0.457 50 Q N 3.818 123.656 119.800 0.063 0.000 2.431 50 Q HA 0.362 4.700 4.340 -0.004 0.000 0.249 50 Q C 0.452 176.479 176.000 0.044 0.000 1.025 50 Q CA -0.385 55.447 55.803 0.048 0.000 0.835 50 Q CB 1.382 30.155 28.738 0.058 0.000 1.207 50 Q HN 0.925 nan 8.270 nan 0.000 0.490 51 A N 2.653 125.491 122.820 0.029 0.000 2.168 51 A HA -0.115 4.202 4.320 -0.004 0.000 0.215 51 A C 1.412 179.016 177.584 0.033 0.000 1.152 51 A CA 1.097 53.153 52.037 0.030 0.000 0.716 51 A CB -0.021 18.990 19.000 0.018 0.000 0.794 51 A HN 0.569 nan 8.150 nan 0.000 0.465 52 N N -0.721 117.997 118.700 0.030 0.000 2.270 52 N HA 0.132 4.870 4.740 -0.004 0.000 0.198 52 N C -0.673 174.859 175.510 0.036 0.000 1.117 52 N CA 0.219 53.287 53.050 0.029 0.000 0.845 52 N CB 0.280 38.779 38.487 0.021 0.000 0.980 52 N HN 0.096 nan 8.380 nan 0.000 0.486 53 V N -0.165 119.776 119.914 0.046 0.000 2.555 53 V HA 0.799 4.916 4.120 -0.004 0.000 0.302 53 V C 0.776 176.912 176.094 0.070 0.000 1.038 53 V CA -0.035 62.297 62.300 0.053 0.000 0.887 53 V CB 0.911 32.767 31.823 0.054 0.000 0.991 53 V HN 0.375 nan 8.190 nan 0.000 0.434 54 G N 3.535 112.377 108.800 0.071 0.000 2.568 54 G HA2 -0.031 3.927 3.960 -0.004 0.000 0.222 54 G HA3 -0.031 3.927 3.960 -0.004 0.000 0.222 54 G C -0.687 174.271 174.900 0.098 0.000 1.321 54 G CA 0.153 45.312 45.100 0.098 0.000 0.893 54 G HN 0.903 nan 8.290 nan 0.000 0.569 55 E N -0.043 120.239 120.200 0.136 0.000 2.354 55 E HA 0.536 4.883 4.350 -0.004 0.000 0.283 55 E C 0.766 177.461 176.600 0.158 0.000 0.938 55 E CA 1.033 57.506 56.400 0.122 0.000 0.777 55 E CB 1.097 30.860 29.700 0.104 0.000 1.222 55 E HN 2.522 nan 8.360 nan 0.000 0.423 56 G N 5.004 113.867 108.800 0.106 0.000 2.591 56 G HA2 -0.341 3.616 3.960 -0.004 0.000 0.298 56 G HA3 -0.341 3.616 3.960 -0.004 0.000 0.298 56 G C 0.452 175.377 174.900 0.041 0.000 1.195 56 G CA 0.575 45.728 45.100 0.087 0.000 0.989 56 G HN 0.608 nan 8.290 nan 0.000 0.551 57 D N 0.664 121.042 120.400 -0.036 0.000 2.349 57 D HA 0.148 4.786 4.640 -0.004 0.000 0.224 57 D C 0.296 176.373 176.300 -0.372 0.000 1.029 57 D CA 0.483 54.333 54.000 -0.250 0.000 0.879 57 D CB -0.038 40.502 40.800 -0.433 0.000 0.906 57 D HN 0.363 nan 8.370 nan 0.000 0.528 58 W N 1.727 123.056 121.300 0.047 0.000 2.296 58 W HA 0.340 4.996 4.660 -0.006 0.000 0.316 58 W C 0.513 177.056 176.519 0.038 0.000 1.022 58 W CA -0.851 56.520 57.345 0.044 0.000 1.324 58 W CB 1.084 30.563 29.460 0.032 0.000 1.227 58 W HN -0.518 nan 8.180 nan 0.000 0.409 59 K N 1.402 121.933 120.400 0.219 0.000 2.395 59 K HA 0.673 4.990 4.320 -0.004 0.000 0.245 59 K C 0.280 176.960 176.600 0.132 0.000 1.017 59 K CA -1.092 55.280 56.287 0.143 0.000 0.852 59 K CB 1.244 33.800 32.500 0.093 0.000 1.311 59 K HN 0.509 nan 8.250 nan 0.000 0.452 60 G N -0.242 108.619 108.800 0.102 0.000 2.569 60 G HA2 0.308 4.266 3.960 -0.004 0.000 0.249 60 G HA3 0.308 4.266 3.960 -0.004 0.000 0.249 60 G C -0.674 174.291 174.900 0.108 0.000 1.216 60 G CA -0.230 44.927 45.100 0.095 0.000 0.845 60 G HN 0.475 nan 8.290 nan 0.000 0.568 61 C N 1.854 121.229 119.300 0.125 0.000 2.431 61 C HA 0.430 4.888 4.460 -0.004 0.000 0.321 61 C C 1.375 176.446 174.990 0.135 0.000 1.202 61 C CA -0.686 58.432 59.018 0.167 0.000 1.398 61 C CB 1.421 29.309 27.740 0.246 0.000 2.047 61 C HN 0.907 nan 8.230 nan 0.000 0.465 62 Q N 2.486 122.358 119.800 0.119 0.000 2.181 62 Q HA -0.112 4.225 4.340 -0.004 0.000 0.205 62 Q C 1.521 177.469 176.000 -0.087 0.000 0.980 62 Q CA 1.939 57.771 55.803 0.047 0.000 0.862 62 Q CB 0.058 28.875 28.738 0.132 0.000 0.905 62 Q HN 0.928 nan 8.270 nan 0.000 0.429 63 L N -0.964 120.142 121.223 -0.196 0.000 2.478 63 L HA -0.003 4.335 4.340 -0.004 0.000 0.223 63 L C 0.284 176.818 176.870 -0.561 0.000 1.140 63 L CA 0.243 54.810 54.840 -0.455 0.000 0.842 63 L CB -0.074 41.593 42.059 -0.653 0.000 0.953 63 L HN 0.012 nan 8.230 nan 0.000 0.452 64 F N 1.096 120.971 119.950 -0.126 0.000 2.471 64 F HA 0.338 4.861 4.527 -0.006 0.000 0.318 64 F C -2.070 173.685 175.800 -0.074 0.000 1.308 64 F CA -2.498 55.435 58.000 -0.111 0.000 1.162 64 F CB 0.288 39.199 39.000 -0.147 0.000 1.383 64 F HN -0.164 nan 8.300 nan 0.000 0.552 65 P HA 0.150 nan 4.420 nan 0.000 0.268 65 P C 0.904 178.226 177.300 0.037 0.000 1.204 65 P CA 0.804 63.917 63.100 0.023 0.000 0.768 65 P CB 1.275 32.965 31.700 -0.016 0.000 0.842 66 G N 1.948 110.768 108.800 0.033 0.000 2.179 66 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.260 66 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.260 66 G C 0.113 175.027 174.900 0.025 0.000 0.977 66 G CA 0.171 45.285 45.100 0.024 0.000 0.641 66 G HN 0.597 nan 8.290 nan 0.000 0.533 67 K N -0.958 119.467 120.400 0.042 0.000 2.331 67 K HA 0.879 5.197 4.320 -0.004 0.000 0.238 67 K C -0.347 176.268 176.600 0.026 0.000 1.058 67 K CA -0.966 55.332 56.287 0.018 0.000 0.871 67 K CB 1.661 34.167 32.500 0.011 0.000 1.292 67 K HN 0.099 nan 8.250 nan 0.000 0.470 68 L N 1.754 122.984 121.223 0.012 0.000 2.401 68 L HA 0.504 4.841 4.340 -0.004 0.000 0.266 68 L C -0.661 176.277 176.870 0.114 0.000 0.991 68 L CA -1.205 53.693 54.840 0.096 0.000 0.818 68 L CB 1.620 43.776 42.059 0.162 0.000 1.321 68 L HN 0.567 nan 8.230 nan 0.000 0.413 69 I N -1.121 119.540 120.570 0.152 0.000 2.947 69 I HA 0.522 4.690 4.170 -0.004 0.000 0.314 69 I C -0.269 176.026 176.117 0.298 0.000 1.028 69 I CA -0.553 60.855 61.300 0.180 0.000 1.077 69 I CB 0.923 38.940 38.000 0.027 0.000 1.274 69 I HN 0.444 nan 8.210 nan 0.000 0.485 70 N N 1.418 120.209 118.700 0.152 0.000 2.456 70 N HA 0.193 4.931 4.740 -0.004 0.000 0.288 70 N C 1.025 176.486 175.510 -0.082 0.000 1.059 70 N CA -0.227 52.631 53.050 -0.321 0.000 0.946 70 N CB 2.075 40.195 38.487 -0.610 0.000 1.150 70 N HN 0.769 nan 8.380 nan 0.000 0.479 71 V N 1.402 121.247 119.914 -0.115 0.000 2.688 71 V HA -0.101 4.016 4.120 -0.004 0.000 0.256 71 V C 0.965 177.158 176.094 0.165 0.000 1.084 71 V CA 1.353 63.676 62.300 0.038 0.000 1.103 71 V CB -0.451 31.384 31.823 0.019 0.000 0.688 71 V HN 0.558 nan 8.190 nan 0.000 0.480 72 N N 1.383 120.105 118.700 0.037 0.000 2.322 72 N HA 0.233 4.970 4.740 -0.004 0.000 0.194 72 N C 0.861 176.403 175.510 0.055 0.000 1.126 72 N CA 0.807 53.879 53.050 0.036 0.000 0.845 72 N CB 0.652 39.072 38.487 -0.112 0.000 0.976 72 N HN 0.687 nan 8.380 nan 0.000 0.475 73 G N -0.565 108.300 108.800 0.108 0.000 2.525 73 G HA2 0.387 4.345 3.960 -0.004 0.000 0.287 73 G HA3 0.387 4.345 3.960 -0.004 0.000 0.287 73 G C -1.265 173.814 174.900 0.297 0.000 1.350 73 G CA -0.346 44.812 45.100 0.096 0.000 1.039 73 G HN 0.273 nan 8.290 nan 0.000 0.513 74 W N -1.224 120.091 121.300 0.024 0.000 3.419 74 W HA 0.455 5.113 4.660 -0.004 0.000 0.298 74 W C -0.596 176.047 176.519 0.208 0.000 1.260 74 W CA -1.015 56.419 57.345 0.148 0.000 1.199 74 W CB 0.907 30.395 29.460 0.046 0.000 1.349 74 W HN 0.871 nan 8.180 nan 0.000 0.557 75 C N 2.288 121.250 119.300 -0.563 0.000 3.323 75 C HA 0.858 5.315 4.460 -0.004 0.000 0.324 75 C C 1.084 175.115 174.990 -1.597 0.000 1.428 75 C CA -0.150 58.465 59.018 -0.673 0.000 1.368 75 C CB 1.301 29.058 27.740 0.029 0.000 1.731 75 C HN 1.325 nan 8.230 nan 0.000 0.455 76 A N 0.384 122.692 122.820 -0.853 0.000 2.209 76 A HA 0.123 4.441 4.320 -0.004 0.000 0.212 76 A C 2.000 179.480 177.584 -0.173 0.000 1.158 76 A CA 1.710 53.477 52.037 -0.450 0.000 0.742 76 A CB -0.653 18.350 19.000 0.005 0.000 0.790 76 A HN 1.191 nan 8.150 nan 0.000 0.472 77 S N -1.550 114.045 115.700 -0.175 0.000 2.631 77 S HA 0.031 4.498 4.470 -0.004 0.000 0.217 77 S C 0.205 174.840 174.600 0.058 0.000 0.958 77 S CA -0.746 57.428 58.200 -0.043 0.000 0.920 77 S CB -0.464 62.661 63.200 -0.126 0.000 0.776 77 S HN 0.603 nan 8.310 nan 0.000 0.517 78 W N 2.622 123.801 121.300 -0.201 0.000 2.409 78 W HA 0.121 4.781 4.660 -0.000 0.000 0.338 78 W C -0.530 176.021 176.519 0.052 0.000 1.273 78 W CA 1.033 58.325 57.345 -0.090 0.000 1.299 78 W CB 0.188 29.551 29.460 -0.162 0.000 1.192 78 W HN -0.003 nan 8.180 nan 0.000 0.565 79 T N 7.801 121.762 114.554 -0.988 0.000 2.952 79 T HA 0.220 4.568 4.350 -0.004 0.000 0.305 79 T C -0.875 172.971 174.700 -1.424 0.000 1.064 79 T CA -0.906 60.658 62.100 -0.893 0.000 1.008 79 T CB 1.247 69.835 68.868 -0.467 0.000 1.078 79 T HN 0.437 nan 8.240 nan 0.000 0.459 80 L N 2.909 123.456 121.223 -1.126 0.000 2.525 80 L HA 0.296 4.633 4.340 -0.004 0.000 0.278 80 L C 0.502 177.088 176.870 -0.474 0.000 1.218 80 L CA -0.029 54.394 54.840 -0.695 0.000 0.878 80 L CB 0.248 42.190 42.059 -0.194 0.000 1.127 80 L HN 0.519 nan 8.230 nan 0.000 0.492 81 K N 4.626 124.826 120.400 -0.333 0.000 2.307 81 K HA 0.310 4.627 4.320 -0.004 0.000 0.285 81 K C 0.399 176.904 176.600 -0.158 0.000 1.073 81 K CA 1.010 57.153 56.287 -0.240 0.000 0.996 81 K CB 0.435 32.842 32.500 -0.156 0.000 0.994 81 K HN 0.685 nan 8.250 nan 0.000 0.452 82 A N 3.253 125.968 122.820 -0.174 0.000 2.288 82 A HA 0.454 4.771 4.320 -0.004 0.000 0.216 82 A C 0.730 178.255 177.584 -0.098 0.000 1.199 82 A CA 0.600 52.566 52.037 -0.118 0.000 0.891 82 A CB 0.183 19.111 19.000 -0.120 0.000 0.923 82 A HN 0.781 nan 8.150 nan 0.000 0.500 83 G N 0.000 108.734 108.800 -0.111 0.000 5.446 83 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 83 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 83 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925