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 3lgc_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXKVKIYT RNGCPYCVWA KQWFEENNIA FDETIIDDYA QRSKFYDEXN DATA SEQUENCE QSGKVIFPIS TVPQIFIDDE HIGGFTELKA NADKILNKK 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.617 174.600 0.029 0.000 1.055 -2 S CA 0.000 58.214 58.200 0.023 0.000 1.107 -2 S CB 0.000 63.211 63.200 0.018 0.000 0.593 -1 N N 2.681 121.398 118.700 0.028 0.000 2.398 -1 N HA 0.359 5.100 4.740 0.001 0.000 0.188 -1 N C 0.590 176.126 175.510 0.043 0.000 1.122 -1 N CA 0.671 53.741 53.050 0.033 0.000 0.866 -1 N CB -0.318 38.186 38.487 0.028 0.000 0.970 -1 N HN 0.605 nan 8.380 nan 0.000 0.462 3 V N 3.471 123.444 119.914 0.098 0.000 2.370 3 V HA 0.406 4.527 4.120 0.001 0.000 0.279 3 V C -0.181 175.953 176.094 0.067 0.000 1.029 3 V CA -0.612 61.739 62.300 0.085 0.000 0.870 3 V CB 1.355 33.181 31.823 0.005 0.000 0.984 3 V HN 0.502 nan 8.190 nan 0.000 0.451 4 K N 5.712 126.180 120.400 0.113 0.000 2.376 4 K HA 0.686 5.007 4.320 0.001 0.000 0.257 4 K C -1.274 175.394 176.600 0.113 0.000 0.939 4 K CA -0.386 55.946 56.287 0.076 0.000 0.809 4 K CB 1.177 33.740 32.500 0.104 0.000 1.121 4 K HN 0.622 nan 8.250 nan 0.000 0.425 5 I N 5.302 125.838 120.570 -0.056 0.000 2.447 5 I HA 0.298 4.468 4.170 0.001 0.000 0.287 5 I C -0.878 175.175 176.117 -0.107 0.000 1.023 5 I CA -1.096 60.196 61.300 -0.014 0.000 1.083 5 I CB 1.301 39.217 38.000 -0.141 0.000 1.245 5 I HN 0.538 nan 8.210 nan 0.000 0.434 6 Y N 4.242 124.623 120.300 0.134 0.000 2.320 6 Y HA 0.505 5.056 4.550 0.001 0.000 0.334 6 Y C 0.941 176.866 175.900 0.042 0.000 1.055 6 Y CA -0.292 57.834 58.100 0.044 0.000 1.143 6 Y CB 1.795 40.277 38.460 0.038 0.000 1.193 6 Y HN 0.587 nan 8.280 nan 0.000 0.477 7 T N 1.196 115.812 114.554 0.104 0.000 2.838 7 T HA 0.846 5.196 4.350 0.001 0.000 0.292 7 T C -0.748 173.979 174.700 0.046 0.000 1.113 7 T CA -1.256 60.894 62.100 0.083 0.000 1.008 7 T CB 2.624 71.523 68.868 0.052 0.000 1.259 7 T HN 0.780 nan 8.240 nan 0.000 0.520 8 R N -0.002 120.529 120.500 0.051 0.000 2.846 8 R HA 0.548 4.888 4.340 0.001 0.000 0.263 8 R C -1.325 174.990 176.300 0.025 0.000 1.080 8 R CA -1.035 55.085 56.100 0.034 0.000 0.961 8 R CB 0.845 31.178 30.300 0.054 0.000 1.231 8 R HN 0.606 nan 8.270 nan 0.000 0.465 9 N N -0.730 117.981 118.700 0.018 0.000 2.508 9 N HA 0.239 4.979 4.740 0.001 0.000 0.285 9 N C 0.319 175.827 175.510 -0.004 0.000 1.144 9 N CA 0.637 53.688 53.050 0.002 0.000 0.978 9 N CB 1.364 39.852 38.487 0.001 0.000 1.180 9 N HN 0.903 nan 8.380 nan 0.000 0.484 10 G N 0.137 108.917 108.800 -0.032 0.000 2.179 10 G HA2 -0.260 3.700 3.960 0.001 0.000 0.257 10 G HA3 -0.260 3.700 3.960 0.001 0.000 0.257 10 G C -0.000 174.861 174.900 -0.064 0.000 1.010 10 G CA 0.159 45.229 45.100 -0.051 0.000 0.736 10 G HN 0.665 nan 8.290 nan 0.000 0.513 11 C N 0.433 119.693 119.300 -0.068 0.000 2.271 11 C HA 0.662 5.123 4.460 0.001 0.000 0.323 11 C C -0.072 174.790 174.990 -0.214 0.000 1.245 11 C CA -1.540 57.428 59.018 -0.083 0.000 1.548 11 C CB 0.930 28.683 27.740 0.022 0.000 2.214 11 C HN 0.238 nan 8.230 nan 0.000 0.477 12 P HA -0.106 nan 4.420 nan 0.000 0.215 12 P C 0.850 177.639 177.300 -0.852 0.000 1.153 12 P CA 1.633 64.201 63.100 -0.888 0.000 0.853 12 P CB -0.014 30.994 31.700 -1.152 0.000 0.788 13 Y N -1.475 118.618 120.300 -0.346 0.000 2.333 13 Y HA -0.234 4.317 4.550 0.001 0.000 0.290 13 Y C 2.600 178.469 175.900 -0.051 0.000 1.144 13 Y CA 0.371 58.401 58.100 -0.118 0.000 1.228 13 Y CB -0.945 37.530 38.460 0.026 0.000 0.985 13 Y HN 0.021 nan 8.280 nan 0.000 0.542 14 C N -1.089 118.260 119.300 0.082 0.000 2.436 14 C HA -0.162 4.298 4.460 0.001 0.000 0.277 14 C C 2.716 177.744 174.990 0.063 0.000 1.241 14 C CA 0.958 60.032 59.018 0.094 0.000 1.721 14 C CB -1.081 26.694 27.740 0.058 0.000 2.043 14 C HN 0.357 nan 8.230 nan 0.000 0.472 15 V N -0.101 119.773 119.914 -0.067 0.000 2.282 15 V HA -0.284 3.837 4.120 0.001 0.000 0.249 15 V C 2.325 178.477 176.094 0.097 0.000 1.057 15 V CA 2.091 64.359 62.300 -0.054 0.000 1.032 15 V CB -0.699 30.982 31.823 -0.236 0.000 0.645 15 V HN 0.641 nan 8.190 nan 0.000 0.447 16 W N -0.013 121.276 121.300 -0.020 0.000 2.358 16 W HA -0.128 4.532 4.660 0.001 0.000 0.303 16 W C 2.722 179.380 176.519 0.232 0.000 1.208 16 W CA 1.561 58.877 57.345 -0.049 0.000 1.274 16 W CB -1.403 27.778 29.460 -0.464 0.000 1.138 16 W HN 0.324 nan 8.180 nan 0.000 0.515 17 A N 0.691 123.822 122.820 0.518 0.000 1.841 17 A HA -0.259 4.061 4.320 0.001 0.000 0.216 17 A C 2.120 180.010 177.584 0.510 0.000 1.199 17 A CA 2.362 54.768 52.037 0.614 0.000 0.621 17 A CB -0.999 18.283 19.000 0.469 0.000 0.835 17 A HN 0.222 nan 8.150 nan 0.000 0.445 18 K N -0.320 120.265 120.400 0.309 0.000 2.089 18 K HA -0.275 4.045 4.320 0.001 0.000 0.210 18 K C 2.291 179.127 176.600 0.394 0.000 1.048 18 K CA 2.056 58.448 56.287 0.175 0.000 0.926 18 K CB -0.285 32.303 32.500 0.146 0.000 0.714 18 K HN 0.909 nan 8.250 nan 0.000 0.448 19 Q N -0.892 119.140 119.800 0.386 0.000 2.389 19 Q HA -0.122 4.218 4.340 0.001 0.000 0.204 19 Q C 1.843 178.038 176.000 0.326 0.000 0.944 19 Q CA 0.411 56.419 55.803 0.342 0.000 0.908 19 Q CB -0.365 28.547 28.738 0.291 0.000 1.002 19 Q HN 0.385 nan 8.270 nan 0.000 0.493 20 W N 1.033 122.440 121.300 0.178 0.000 2.355 20 W HA -0.099 4.562 4.660 0.001 0.000 0.309 20 W C 1.085 177.548 176.519 -0.093 0.000 1.206 20 W CA 1.487 58.829 57.345 -0.004 0.000 1.284 20 W CB -0.156 29.222 29.460 -0.137 0.000 1.145 20 W HN 0.107 nan 8.180 nan 0.000 0.502 21 F N 0.907 121.108 119.950 0.418 0.000 2.102 21 F HA -0.162 4.365 4.527 0.000 0.000 0.298 21 F C 2.361 178.267 175.800 0.177 0.000 1.105 21 F CA 2.137 60.310 58.000 0.289 0.000 1.239 21 F CB -1.186 38.066 39.000 0.421 0.000 0.991 21 F HN -0.104 nan 8.300 nan 0.000 0.474 22 E N 0.191 120.670 120.200 0.464 0.000 2.058 22 E HA -0.259 4.091 4.350 0.001 0.000 0.194 22 E C 2.079 178.748 176.600 0.115 0.000 0.997 22 E CA 1.701 58.282 56.400 0.302 0.000 0.801 22 E CB -0.325 29.556 29.700 0.302 0.000 0.746 22 E HN 0.614 nan 8.360 nan 0.000 0.450 23 E N 0.094 120.315 120.200 0.035 0.000 2.427 23 E HA -0.099 4.251 4.350 0.001 0.000 0.196 23 E C 0.887 177.394 176.600 -0.154 0.000 1.028 23 E CA 0.755 57.125 56.400 -0.050 0.000 0.864 23 E CB -0.121 29.550 29.700 -0.049 0.000 0.813 23 E HN 0.186 nan 8.360 nan 0.000 0.514 24 N N 0.936 119.482 118.700 -0.256 0.000 2.270 24 N HA 0.061 4.802 4.740 0.001 0.000 0.198 24 N C -0.647 174.787 175.510 -0.126 0.000 1.117 24 N CA -0.143 52.713 53.050 -0.325 0.000 0.845 24 N CB 0.319 38.359 38.487 -0.746 0.000 0.980 24 N HN 0.057 nan 8.380 nan 0.000 0.486 25 N N 0.957 119.644 118.700 -0.021 0.000 2.696 25 N HA -0.184 4.556 4.740 0.001 0.000 0.256 25 N C -1.258 174.304 175.510 0.086 0.000 1.031 25 N CA 0.874 53.945 53.050 0.035 0.000 0.730 25 N CB -0.927 37.563 38.487 0.004 0.000 0.894 25 N HN 0.379 nan 8.380 nan 0.000 0.544 26 I N 0.284 120.972 120.570 0.197 0.000 2.476 26 I HA 0.383 4.553 4.170 0.001 0.000 0.281 26 I C 0.565 176.883 176.117 0.334 0.000 1.040 26 I CA -0.703 60.774 61.300 0.296 0.000 1.094 26 I CB 1.676 39.964 38.000 0.481 0.000 1.219 26 I HN 0.161 nan 8.210 nan 0.000 0.450 27 A N 7.013 129.911 122.820 0.131 0.000 2.425 27 A HA 0.691 5.012 4.320 0.001 0.000 0.249 27 A C -0.608 176.965 177.584 -0.017 0.000 1.084 27 A CA 0.281 52.282 52.037 -0.060 0.000 0.781 27 A CB 0.078 19.026 19.000 -0.087 0.000 1.019 27 A HN 0.654 nan 8.150 nan 0.000 0.490 28 F N -0.506 119.392 119.950 -0.086 0.000 2.643 28 F HA 0.656 5.184 4.527 0.001 0.000 0.314 28 F C -0.840 174.887 175.800 -0.122 0.000 1.096 28 F CA -1.552 56.348 58.000 -0.167 0.000 0.953 28 F CB 1.447 40.218 39.000 -0.383 0.000 1.345 28 F HN 0.379 nan 8.300 nan 0.000 0.468 29 D N 1.647 122.105 120.400 0.096 0.000 2.412 29 D HA 0.152 4.793 4.640 0.001 0.000 0.224 29 D C -0.965 175.372 176.300 0.062 0.000 1.093 29 D CA -0.021 53.986 54.000 0.011 0.000 0.850 29 D CB 1.013 41.790 40.800 -0.039 0.000 1.046 29 D HN 0.752 nan 8.370 nan 0.000 0.507 30 E N 2.621 122.885 120.200 0.106 0.000 2.227 30 E HA 0.307 4.658 4.350 0.001 0.000 0.282 30 E C -0.911 175.639 176.600 -0.083 0.000 1.015 30 E CA -0.436 56.000 56.400 0.060 0.000 0.823 30 E CB 0.820 30.641 29.700 0.203 0.000 1.081 30 E HN 0.242 nan 8.360 nan 0.000 0.396 31 T N 5.906 120.337 114.554 -0.205 0.000 2.809 31 T HA 0.375 4.725 4.350 0.001 0.000 0.296 31 T C 0.062 174.692 174.700 -0.117 0.000 1.015 31 T CA -0.488 61.492 62.100 -0.200 0.000 0.954 31 T CB 0.215 68.870 68.868 -0.356 0.000 0.950 31 T HN 0.384 nan 8.240 nan 0.000 0.450 32 I N 3.845 124.375 120.570 -0.066 0.000 2.440 32 I HA 0.457 4.627 4.170 0.001 0.000 0.294 32 I C -0.095 175.984 176.117 -0.062 0.000 0.995 32 I CA -0.722 60.553 61.300 -0.042 0.000 1.306 32 I CB 1.232 39.221 38.000 -0.020 0.000 1.407 32 I HN 0.494 nan 8.210 nan 0.000 0.501 33 I N 4.597 125.126 120.570 -0.069 0.000 2.563 33 I HA 0.119 4.289 4.170 0.001 0.000 0.276 33 I C 0.347 176.431 176.117 -0.054 0.000 1.074 33 I CA -0.166 61.075 61.300 -0.097 0.000 1.124 33 I CB 1.398 39.275 38.000 -0.205 0.000 1.225 33 I HN 0.571 nan 8.210 nan 0.000 0.482 34 D N 3.041 123.425 120.400 -0.027 0.000 2.077 34 D HA -0.161 4.479 4.640 0.001 0.000 0.196 34 D C 0.688 177.002 176.300 0.024 0.000 0.986 34 D CA 1.436 55.438 54.000 0.003 0.000 0.829 34 D CB 0.298 41.101 40.800 0.005 0.000 0.983 34 D HN 0.497 nan 8.370 nan 0.000 0.453 35 D N -1.229 119.181 120.400 0.016 0.000 2.417 35 D HA -0.080 4.561 4.640 0.001 0.000 0.250 35 D C 0.666 177.013 176.300 0.077 0.000 1.166 35 D CA 0.039 54.070 54.000 0.052 0.000 0.881 35 D CB 0.273 41.095 40.800 0.036 0.000 1.164 35 D HN 0.122 nan 8.370 nan 0.000 0.467 36 Y N 4.228 124.533 120.300 0.008 0.000 2.081 36 Y HA -0.301 4.249 4.550 0.001 0.000 0.280 36 Y C 2.111 178.023 175.900 0.020 0.000 1.163 36 Y CA 2.442 60.558 58.100 0.027 0.000 1.135 36 Y CB -0.359 38.126 38.460 0.041 0.000 0.970 36 Y HN 0.551 nan 8.280 nan 0.000 0.498 37 A N -0.307 122.627 122.820 0.191 0.000 1.883 37 A HA -0.313 4.008 4.320 0.001 0.000 0.217 37 A C 2.102 179.680 177.584 -0.010 0.000 1.186 37 A CA 2.107 54.204 52.037 0.100 0.000 0.624 37 A CB -0.924 18.140 19.000 0.105 0.000 0.822 37 A HN 0.572 nan 8.150 nan 0.000 0.444 38 Q N -0.677 119.109 119.800 -0.023 0.000 2.050 38 Q HA -0.104 4.237 4.340 0.001 0.000 0.202 38 Q C 2.287 178.211 176.000 -0.127 0.000 0.980 38 Q CA 1.822 57.591 55.803 -0.056 0.000 0.840 38 Q CB -0.239 28.468 28.738 -0.052 0.000 0.898 38 Q HN 0.652 nan 8.270 nan 0.000 0.424 39 R N -0.880 119.489 120.500 -0.219 0.000 2.091 39 R HA -0.140 4.201 4.340 0.001 0.000 0.238 39 R C 2.499 178.469 176.300 -0.551 0.000 1.136 39 R CA 1.403 57.243 56.100 -0.434 0.000 0.959 39 R CB -0.513 29.521 30.300 -0.444 0.000 0.856 39 R HN 0.201 nan 8.270 nan 0.000 0.437 40 S N 0.525 116.024 115.700 -0.335 0.000 2.359 40 S HA -0.207 4.263 4.470 0.001 0.000 0.223 40 S C 1.643 176.205 174.600 -0.062 0.000 1.039 40 S CA 1.711 59.833 58.200 -0.131 0.000 1.042 40 S CB -0.025 63.122 63.200 -0.089 0.000 0.915 40 S HN 0.273 nan 8.310 nan 0.000 0.439 41 K N -0.286 120.082 120.400 -0.054 0.000 2.074 41 K HA -0.142 4.178 4.320 0.001 0.000 0.209 41 K C 1.856 178.444 176.600 -0.019 0.000 1.048 41 K CA 1.762 58.038 56.287 -0.019 0.000 0.926 41 K CB -0.421 32.076 32.500 -0.005 0.000 0.713 41 K HN 0.485 nan 8.250 nan 0.000 0.444 42 F N 0.935 120.747 119.950 -0.230 0.000 2.075 42 F HA -0.260 4.268 4.527 0.001 0.000 0.297 42 F C 1.819 177.500 175.800 -0.197 0.000 1.113 42 F CA 1.393 59.236 58.000 -0.262 0.000 1.218 42 F CB -0.448 38.322 39.000 -0.384 0.000 0.984 42 F HN -0.044 nan 8.300 nan 0.000 0.472 43 Y N 1.451 121.608 120.300 -0.237 0.000 2.081 43 Y HA -0.284 4.266 4.550 0.001 0.000 0.280 43 Y C 2.501 178.221 175.900 -0.300 0.000 1.163 43 Y CA 1.492 59.391 58.100 -0.336 0.000 1.135 43 Y CB -1.588 36.802 38.460 -0.117 0.000 0.970 43 Y HN 0.147 nan 8.280 nan 0.000 0.498 44 D N 0.186 120.574 120.400 -0.020 0.000 2.116 44 D HA -0.134 4.506 4.640 0.001 0.000 0.193 44 D C 0.883 177.113 176.300 -0.117 0.000 0.998 44 D CA 1.135 55.104 54.000 -0.051 0.000 0.836 44 D CB -0.580 40.208 40.800 -0.020 0.000 0.951 44 D HN 0.462 nan 8.370 nan 0.000 0.449 48 Q N 1.158 120.894 119.800 -0.107 0.000 2.364 48 Q HA 0.073 4.413 4.340 0.001 0.000 0.207 48 Q C 1.712 177.664 176.000 -0.079 0.000 0.970 48 Q CA 1.190 56.946 55.803 -0.078 0.000 0.888 48 Q CB -0.196 28.501 28.738 -0.068 0.000 0.951 48 Q HN 0.544 nan 8.270 nan 0.000 0.469 49 S N -1.310 114.326 115.700 -0.107 0.000 2.446 49 S HA 0.098 4.569 4.470 0.001 0.000 0.225 49 S C 1.578 176.132 174.600 -0.077 0.000 1.016 49 S CA 0.877 59.019 58.200 -0.098 0.000 0.943 49 S CB 0.090 63.210 63.200 -0.133 0.000 0.786 49 S HN 0.425 nan 8.310 nan 0.000 0.508 50 G N 1.541 110.294 108.800 -0.078 0.000 2.159 50 G HA2 -0.278 3.682 3.960 0.001 0.000 0.256 50 G HA3 -0.278 3.682 3.960 0.001 0.000 0.256 50 G C 0.674 175.552 174.900 -0.036 0.000 0.977 50 G CA 0.488 45.559 45.100 -0.048 0.000 0.652 50 G HN 0.553 nan 8.290 nan 0.000 0.531 51 K N -0.673 119.689 120.400 -0.064 0.000 2.486 51 K HA 0.331 4.652 4.320 0.001 0.000 0.194 51 K C 0.693 177.315 176.600 0.037 0.000 1.033 51 K CA 0.496 56.765 56.287 -0.030 0.000 1.004 51 K CB 0.598 33.026 32.500 -0.120 0.000 0.798 51 K HN 0.302 nan 8.250 nan 0.000 0.495 52 V N 1.519 121.400 119.914 -0.055 0.000 2.628 52 V HA 0.173 4.293 4.120 0.001 0.000 0.306 52 V C 0.687 176.797 176.094 0.028 0.000 1.045 52 V CA -0.675 61.528 62.300 -0.161 0.000 0.905 52 V CB 1.876 33.467 31.823 -0.386 0.000 0.997 52 V HN 0.144 nan 8.190 nan 0.000 0.436 53 I N 2.324 123.015 120.570 0.201 0.000 3.783 53 I HA 0.417 4.587 4.170 0.001 0.000 0.310 53 I C 0.081 176.301 176.117 0.171 0.000 1.274 53 I CA 0.380 61.755 61.300 0.125 0.000 1.294 53 I CB 0.119 38.186 38.000 0.112 0.000 1.051 53 I HN 0.476 nan 8.210 nan 0.000 0.435 54 F N -0.816 119.220 119.950 0.143 0.000 2.654 54 F HA 0.812 5.339 4.527 -0.000 0.000 0.308 54 F C -3.273 172.560 175.800 0.056 0.000 1.108 54 F CA -2.923 55.110 58.000 0.055 0.000 0.957 54 F CB 0.375 39.376 39.000 0.001 0.000 1.309 54 F HN -0.338 nan 8.300 nan 0.000 0.446 55 P HA 0.233 nan 4.420 nan 0.000 0.271 55 P C -0.382 176.995 177.300 0.129 0.000 1.226 55 P CA 0.018 63.163 63.100 0.074 0.000 0.765 55 P CB 0.761 32.498 31.700 0.062 0.000 0.835 56 I N 0.149 120.693 120.570 -0.043 0.000 2.498 56 I HA 0.623 4.794 4.170 0.001 0.000 0.301 56 I C 0.157 176.067 176.117 -0.346 0.000 0.984 56 I CA -0.594 60.665 61.300 -0.069 0.000 1.204 56 I CB 2.081 40.030 38.000 -0.085 0.000 1.362 56 I HN 0.325 nan 8.210 nan 0.000 0.471 57 S N 1.788 117.163 115.700 -0.542 0.000 3.004 57 S HA 0.233 4.704 4.470 0.001 0.000 0.244 57 S C 0.094 174.216 174.600 -0.797 0.000 0.870 57 S CA 0.206 57.836 58.200 -0.951 0.000 1.267 57 S CB -0.521 62.453 63.200 -0.377 0.000 1.208 57 S HN 1.048 nan 8.310 nan 0.000 0.624 58 T N -0.842 113.426 114.554 -0.476 0.000 2.792 58 T HA 0.778 5.128 4.350 0.001 0.000 0.303 58 T C -0.723 174.127 174.700 0.250 0.000 1.310 58 T CA -0.312 61.786 62.100 -0.003 0.000 1.007 58 T CB 1.295 70.193 68.868 0.050 0.000 1.335 58 T HN 1.066 nan 8.240 nan 0.000 0.504 59 V N -2.031 118.063 119.914 0.299 0.000 2.919 59 V HA 0.920 5.040 4.120 0.001 0.000 0.316 59 V C -3.045 173.180 176.094 0.219 0.000 1.077 59 V CA -3.007 59.461 62.300 0.281 0.000 0.977 59 V CB 1.150 33.135 31.823 0.270 0.000 1.039 59 V HN 0.847 nan 8.190 nan 0.000 0.441 60 P HA 0.368 nan 4.420 nan 0.000 0.274 60 P C -1.161 176.291 177.300 0.254 0.000 1.231 60 P CA -0.073 63.166 63.100 0.231 0.000 0.790 60 P CB 0.390 32.223 31.700 0.221 0.000 0.951 61 Q N 1.330 121.312 119.800 0.304 0.000 2.337 61 Q HA 0.547 4.888 4.340 0.001 0.000 0.270 61 Q C -0.557 175.581 176.000 0.230 0.000 1.043 61 Q CA -0.400 55.565 55.803 0.269 0.000 0.794 61 Q CB 2.210 31.152 28.738 0.338 0.000 1.281 61 Q HN 0.441 nan 8.270 nan 0.000 0.446 62 I N 2.277 122.849 120.570 0.003 0.000 2.474 62 I HA 0.499 4.670 4.170 0.001 0.000 0.294 62 I C -0.781 175.176 176.117 -0.267 0.000 1.005 62 I CA -0.729 60.576 61.300 0.008 0.000 1.113 62 I CB 1.234 39.277 38.000 0.071 0.000 1.289 62 I HN 0.376 nan 8.210 nan 0.000 0.436 63 F N 5.954 126.030 119.950 0.210 0.000 2.529 63 F HA 0.608 5.135 4.527 0.000 0.000 0.320 63 F C -0.183 175.699 175.800 0.136 0.000 1.118 63 F CA -0.611 57.500 58.000 0.185 0.000 0.915 63 F CB 1.742 40.852 39.000 0.183 0.000 1.161 63 F HN 0.113 nan 8.300 nan 0.000 0.445 64 I N 3.063 123.803 120.570 0.283 0.000 2.447 64 I HA 0.261 4.431 4.170 0.001 0.000 0.287 64 I C -0.811 175.419 176.117 0.189 0.000 1.023 64 I CA -0.691 60.739 61.300 0.216 0.000 1.083 64 I CB 1.653 39.767 38.000 0.191 0.000 1.245 64 I HN 0.611 nan 8.210 nan 0.000 0.434 65 D N 4.650 125.146 120.400 0.160 0.000 2.772 65 D HA -0.196 4.444 4.640 0.001 0.000 0.233 65 D C -0.094 176.283 176.300 0.127 0.000 1.143 65 D CA 1.237 55.310 54.000 0.122 0.000 0.700 65 D CB -0.728 40.135 40.800 0.104 0.000 1.076 65 D HN 0.804 nan 8.370 nan 0.000 0.430 66 D N -1.298 119.198 120.400 0.161 0.000 3.068 66 D HA -0.202 4.439 4.640 0.001 0.000 0.218 66 D C -0.076 176.348 176.300 0.208 0.000 1.145 66 D CA 1.102 55.190 54.000 0.147 0.000 0.896 66 D CB -1.103 39.741 40.800 0.075 0.000 1.105 66 D HN 0.574 nan 8.370 nan 0.000 0.423 67 E N -0.032 120.326 120.200 0.263 0.000 2.176 67 E HA 0.220 4.570 4.350 0.001 0.000 0.267 67 E C -0.193 176.597 176.600 0.318 0.000 0.893 67 E CA -0.805 55.741 56.400 0.243 0.000 0.761 67 E CB 1.291 31.077 29.700 0.143 0.000 1.133 67 E HN 0.090 nan 8.360 nan 0.000 0.409 68 H N 4.001 123.171 119.070 0.167 0.000 3.004 68 H HA -0.019 4.538 4.556 0.000 0.000 0.316 68 H C 0.439 175.661 175.328 -0.177 0.000 1.014 68 H CA 0.269 56.213 56.048 -0.172 0.000 1.454 68 H CB 0.419 30.089 29.762 -0.153 0.000 1.472 68 H HN 0.518 nan 8.280 nan 0.000 0.571 69 I N 3.409 123.796 120.570 -0.305 0.000 2.900 69 I HA 0.256 4.427 4.170 0.001 0.000 0.251 69 I C 1.737 177.600 176.117 -0.422 0.000 1.102 69 I CA 1.481 62.617 61.300 -0.274 0.000 1.457 69 I CB -0.992 36.926 38.000 -0.138 0.000 1.285 69 I HN 0.832 nan 8.210 nan 0.000 0.459 70 G N -0.424 108.103 108.800 -0.454 0.000 2.217 70 G HA2 0.167 4.127 3.960 0.001 0.000 0.173 70 G HA3 0.167 4.127 3.960 0.001 0.000 0.173 70 G C -0.023 174.900 174.900 0.038 0.000 1.324 70 G CA -0.303 44.682 45.100 -0.192 0.000 1.225 70 G HN 0.590 nan 8.290 nan 0.000 0.494 71 G N -1.372 107.487 108.800 0.098 0.000 2.583 71 G HA2 0.559 4.520 3.960 0.001 0.000 0.280 71 G HA3 0.559 4.520 3.960 0.001 0.000 0.280 71 G C 0.781 175.700 174.900 0.031 0.000 1.376 71 G CA 0.453 45.606 45.100 0.087 0.000 1.043 71 G HN 0.916 nan 8.290 nan 0.000 0.538 72 F N 0.522 120.415 119.950 -0.095 0.000 2.126 72 F HA -0.169 4.359 4.527 0.002 0.000 0.299 72 F C 3.112 178.806 175.800 -0.176 0.000 1.096 72 F CA 2.676 60.612 58.000 -0.106 0.000 1.255 72 F CB -0.034 38.958 39.000 -0.014 0.000 0.997 72 F HN 0.442 nan 8.300 nan 0.000 0.479 73 T N -2.526 111.961 114.554 -0.111 0.000 2.867 73 T HA -0.162 4.189 4.350 0.001 0.000 0.268 73 T C 1.630 176.172 174.700 -0.264 0.000 1.057 73 T CA 1.478 63.463 62.100 -0.192 0.000 1.136 73 T CB -0.481 68.310 68.868 -0.127 0.000 0.874 73 T HN 0.248 nan 8.240 nan 0.000 0.466 74 E N 1.016 121.077 120.200 -0.230 0.000 2.077 74 E HA 0.039 4.390 4.350 0.001 0.000 0.193 74 E C 1.935 178.351 176.600 -0.307 0.000 0.989 74 E CA 0.717 56.981 56.400 -0.226 0.000 0.800 74 E CB -0.565 29.043 29.700 -0.154 0.000 0.746 74 E HN 0.366 nan 8.360 nan 0.000 0.452 75 L N 1.041 122.023 121.223 -0.400 0.000 1.970 75 L HA -0.215 4.125 4.340 0.001 0.000 0.212 75 L C 1.715 178.139 176.870 -0.744 0.000 1.071 75 L CA 1.957 56.433 54.840 -0.607 0.000 0.751 75 L CB -0.470 41.141 42.059 -0.746 0.000 0.889 75 L HN -0.080 nan 8.230 nan 0.000 0.432 76 K N 0.117 120.020 120.400 -0.827 0.000 2.074 76 K HA -0.128 4.193 4.320 0.001 0.000 0.209 76 K C 2.138 178.513 176.600 -0.375 0.000 1.048 76 K CA 1.535 57.433 56.287 -0.648 0.000 0.926 76 K CB -1.113 31.026 32.500 -0.602 0.000 0.713 76 K HN 0.533 nan 8.250 nan 0.000 0.444 77 A N 1.353 123.985 122.820 -0.314 0.000 1.940 77 A HA -0.192 4.129 4.320 0.001 0.000 0.219 77 A C 1.458 178.933 177.584 -0.182 0.000 1.176 77 A CA 2.019 53.931 52.037 -0.208 0.000 0.631 77 A CB -0.470 18.421 19.000 -0.182 0.000 0.814 77 A HN 0.407 nan 8.150 nan 0.000 0.446 78 N N -0.662 117.901 118.700 -0.228 0.000 2.235 78 N HA 0.395 5.136 4.740 0.001 0.000 0.209 78 N C 1.242 176.657 175.510 -0.158 0.000 1.122 78 N CA 0.598 53.548 53.050 -0.167 0.000 0.845 78 N CB 0.150 38.544 38.487 -0.155 0.000 1.004 78 N HN 0.420 nan 8.380 nan 0.000 0.499 79 A N 0.905 123.606 122.820 -0.199 0.000 1.917 79 A HA -0.234 4.087 4.320 0.001 0.000 0.219 79 A C 1.592 179.252 177.584 0.127 0.000 1.182 79 A CA 1.803 53.802 52.037 -0.064 0.000 0.633 79 A CB -0.288 18.728 19.000 0.026 0.000 0.819 79 A HN 0.192 nan 8.150 nan 0.000 0.448 80 D N -0.202 120.229 120.400 0.052 0.000 2.091 80 D HA -0.106 4.535 4.640 0.001 0.000 0.199 80 D C 1.791 178.123 176.300 0.055 0.000 0.980 80 D CA 1.258 55.294 54.000 0.059 0.000 0.831 80 D CB -0.407 40.408 40.800 0.025 0.000 0.987 80 D HN 0.155 nan 8.370 nan 0.000 0.460 81 K N 0.982 121.397 120.400 0.025 0.000 2.089 81 K HA -0.119 4.202 4.320 0.001 0.000 0.210 81 K C 2.291 178.926 176.600 0.059 0.000 1.048 81 K CA 0.634 56.937 56.287 0.028 0.000 0.926 81 K CB -0.806 31.698 32.500 0.007 0.000 0.714 81 K HN 0.330 nan 8.250 nan 0.000 0.448 82 I N 0.217 120.836 120.570 0.082 0.000 2.233 82 I HA -0.195 3.976 4.170 0.001 0.000 0.243 82 I C 2.088 178.311 176.117 0.175 0.000 1.093 82 I CA 0.783 62.170 61.300 0.145 0.000 1.380 82 I CB -0.181 37.932 38.000 0.189 0.000 1.067 82 I HN 0.014 nan 8.210 nan 0.000 0.413 83 L N 0.616 121.949 121.223 0.184 0.000 2.362 83 L HA -0.144 4.197 4.340 0.001 0.000 0.219 83 L C 1.427 178.342 176.870 0.074 0.000 1.134 83 L CA 1.053 55.965 54.840 0.120 0.000 0.807 83 L CB -0.591 41.521 42.059 0.089 0.000 0.927 83 L HN 0.392 nan 8.230 nan 0.000 0.447 84 N N -0.075 118.668 118.700 0.071 0.000 2.314 84 N HA -0.016 4.725 4.740 0.001 0.000 0.200 84 N C 1.019 176.561 175.510 0.053 0.000 1.135 84 N CA 0.224 53.304 53.050 0.050 0.000 0.835 84 N CB 0.425 38.935 38.487 0.039 0.000 0.989 84 N HN 0.355 nan 8.380 nan 0.000 0.478 85 K N 0.674 121.117 120.400 0.072 0.000 2.358 85 K HA 0.140 4.460 4.320 0.001 0.000 0.197 85 K C 0.607 177.251 176.600 0.073 0.000 1.025 85 K CA 0.079 56.411 56.287 0.074 0.000 1.104 85 K CB 0.749 33.305 32.500 0.093 0.000 0.855 85 K HN 0.163 nan 8.250 nan 0.000 0.531 86 K N 0.000 120.441 120.400 0.068 0.000 2.780 86 K HA 0.000 4.320 4.320 0.001 0.000 0.191 86 K CA 0.000 56.324 56.287 0.061 0.000 0.838 86 K CB 0.000 32.531 32.500 0.052 0.000 1.064 86 K HN 0.000 nan 8.250 nan 0.000 0.543