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 1n8r_1_T DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.630 174.600 0.050 0.000 1.055 1 S CA 0.000 58.206 58.200 0.010 0.000 1.107 1 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 2 W N 3.522 124.822 121.300 -0.001 0.000 2.261 2 W HA 0.567 5.227 4.660 0.000 0.000 0.323 2 W C -0.738 175.779 176.519 -0.004 0.000 1.243 2 W CA -0.398 56.947 57.345 -0.000 0.000 1.210 2 W CB -0.019 29.441 29.460 0.000 0.000 1.149 2 W HN 0.506 nan 8.180 nan 0.000 0.562 3 D N 1.708 122.228 120.400 0.200 0.000 2.283 3 D HA 0.137 4.777 4.640 0.000 0.000 0.248 3 D C 1.194 177.624 176.300 0.216 0.000 1.072 3 D CA -0.497 53.546 54.000 0.071 0.000 0.929 3 D CB 2.873 43.712 40.800 0.065 0.000 1.182 3 D HN 0.125 nan 8.370 nan 0.000 0.433 4 V N 1.421 121.382 119.914 0.078 0.000 2.323 4 V HA -0.086 4.034 4.120 0.000 0.000 0.244 4 V C 1.225 177.381 176.094 0.103 0.000 1.041 4 V CA 0.997 63.390 62.300 0.155 0.000 1.025 4 V CB -0.108 31.731 31.823 0.027 0.000 0.656 4 V HN 0.459 nan 8.190 nan 0.000 0.451 5 I N 0.199 120.787 120.570 0.030 0.000 2.331 5 I HA 0.186 4.356 4.170 0.000 0.000 0.292 5 I C 1.072 177.231 176.117 0.069 0.000 0.998 5 I CA 0.014 61.312 61.300 -0.003 0.000 1.267 5 I CB 1.494 39.452 38.000 -0.071 0.000 1.386 5 I HN 0.073 nan 8.210 nan 0.000 0.476 6 K N 3.953 124.390 120.400 0.062 0.000 2.121 6 K HA 0.118 4.438 4.320 0.000 0.000 0.203 6 K C -0.367 176.355 176.600 0.203 0.000 1.041 6 K CA 0.655 57.001 56.287 0.098 0.000 0.969 6 K CB 0.282 32.798 32.500 0.026 0.000 0.799 6 K HN 0.806 nan 8.250 nan 0.000 0.456 7 H N -3.236 115.962 119.070 0.213 0.000 2.951 7 H HA 0.265 4.821 4.556 0.000 0.000 0.292 7 H C -3.260 172.244 175.328 0.294 0.000 1.412 7 H CA -1.845 54.341 56.048 0.231 0.000 1.206 7 H CB 0.401 30.249 29.762 0.143 0.000 1.862 7 H HN -0.245 nan 8.280 nan 0.000 0.502 8 P HA 0.080 nan 4.420 nan 0.000 0.276 8 P C -0.665 176.744 177.300 0.181 0.000 1.243 8 P CA 0.048 63.223 63.100 0.125 0.000 0.768 8 P CB 0.229 31.946 31.700 0.029 0.000 0.856 9 H N 4.079 123.119 119.070 -0.050 0.000 2.934 9 H HA 0.232 4.788 4.556 0.000 0.000 0.273 9 H C -0.804 174.492 175.328 -0.054 0.000 1.121 9 H CA -0.189 55.860 56.048 0.003 0.000 1.451 9 H CB 0.458 30.198 29.762 -0.037 0.000 1.469 9 H HN 0.127 nan 8.280 nan 0.000 0.476 10 V N 6.626 126.390 119.914 -0.251 0.000 2.313 10 V HA 0.434 4.554 4.120 0.000 0.000 0.278 10 V C -0.585 175.350 176.094 -0.265 0.000 1.017 10 V CA 0.083 62.256 62.300 -0.211 0.000 0.823 10 V CB 1.107 32.856 31.823 -0.124 0.000 1.010 10 V HN 0.947 nan 8.190 nan 0.000 0.443 11 T N 1.341 115.761 114.554 -0.223 0.000 2.843 11 T HA 0.520 4.870 4.350 0.000 0.000 0.302 11 T C 0.629 175.266 174.700 -0.104 0.000 1.232 11 T CA -0.104 61.896 62.100 -0.167 0.000 1.009 11 T CB 1.758 70.522 68.868 -0.172 0.000 1.254 11 T HN 0.482 nan 8.240 nan 0.000 0.504 12 E N 1.007 121.158 120.200 -0.082 0.000 2.086 12 E HA -0.222 4.128 4.350 0.000 0.000 0.205 12 E C 1.888 178.437 176.600 -0.084 0.000 1.027 12 E CA 1.881 58.234 56.400 -0.078 0.000 0.830 12 E CB -0.198 29.468 29.700 -0.057 0.000 0.751 12 E HN 0.745 nan 8.360 nan 0.000 0.456 13 K N 0.449 120.817 120.400 -0.052 0.000 2.097 13 K HA -0.098 4.222 4.320 0.000 0.000 0.206 13 K C 2.152 178.719 176.600 -0.054 0.000 1.049 13 K CA 1.201 57.461 56.287 -0.044 0.000 0.933 13 K CB -0.182 32.316 32.500 -0.003 0.000 0.717 13 K HN 0.186 nan 8.250 nan 0.000 0.442 14 A N 0.920 123.719 122.820 -0.035 0.000 1.972 14 A HA -0.154 4.166 4.320 0.000 0.000 0.219 14 A C 2.031 179.552 177.584 -0.105 0.000 1.169 14 A CA 1.310 53.322 52.037 -0.042 0.000 0.635 14 A CB -0.348 18.640 19.000 -0.019 0.000 0.810 14 A HN 0.268 nan 8.150 nan 0.000 0.446 15 M N 0.379 119.902 119.600 -0.129 0.000 2.077 15 M HA -0.100 4.380 4.480 0.000 0.000 0.261 15 M C 1.737 177.889 176.300 -0.247 0.000 1.070 15 M CA 1.236 56.435 55.300 -0.167 0.000 1.125 15 M CB -1.798 30.705 32.600 -0.161 0.000 1.339 15 M HN 0.407 nan 8.290 nan 0.000 0.409 16 N N 1.046 119.571 118.700 -0.293 0.000 2.094 16 N HA -0.184 4.556 4.740 0.000 0.000 0.191 16 N C 1.283 176.604 175.510 -0.315 0.000 1.023 16 N CA 1.569 54.336 53.050 -0.471 0.000 0.857 16 N CB -0.573 37.712 38.487 -0.338 0.000 1.013 16 N HN 0.347 nan 8.380 nan 0.000 0.426 17 D N 0.474 120.782 120.400 -0.153 0.000 2.178 17 D HA -0.087 4.553 4.640 0.000 0.000 0.202 17 D C 1.941 178.203 176.300 -0.063 0.000 0.974 17 D CA 0.467 54.425 54.000 -0.069 0.000 0.841 17 D CB -0.128 40.643 40.800 -0.048 0.000 0.953 17 D HN 0.289 nan 8.370 nan 0.000 0.478 18 M N 0.076 119.612 119.600 -0.106 0.000 2.193 18 M HA -0.115 4.365 4.480 0.000 0.000 0.265 18 M C 0.798 177.066 176.300 -0.053 0.000 1.071 18 M CA 1.449 56.699 55.300 -0.083 0.000 1.140 18 M CB 0.268 32.803 32.600 -0.109 0.000 1.369 18 M HN -0.185 nan 8.290 nan 0.000 0.423 19 D N -0.159 120.171 120.400 -0.117 0.000 2.162 19 D HA -0.046 4.594 4.640 0.000 0.000 0.203 19 D C 1.692 178.158 176.300 0.278 0.000 0.967 19 D CA 1.403 55.391 54.000 -0.021 0.000 0.840 19 D CB -0.139 40.540 40.800 -0.202 0.000 0.972 19 D HN 0.490 nan 8.370 nan 0.000 0.482 20 F N 0.089 120.032 119.950 -0.011 0.000 2.717 20 F HA 0.192 4.719 4.527 0.000 0.000 0.295 20 F C 1.937 177.733 175.800 -0.007 0.000 1.117 20 F CA -0.036 57.959 58.000 -0.008 0.000 1.361 20 F CB 0.621 39.617 39.000 -0.007 0.000 1.112 20 F HN -0.212 nan 8.300 nan 0.000 0.594 21 Q N -0.346 119.550 119.800 0.161 0.000 2.140 21 Q HA 0.070 4.410 4.340 0.000 0.000 0.227 21 Q C -0.276 175.755 176.000 0.052 0.000 0.798 21 Q CA -0.089 55.769 55.803 0.090 0.000 0.987 21 Q CB 0.646 29.425 28.738 0.069 0.000 1.161 21 Q HN 0.186 nan 8.270 nan 0.000 0.480 22 N N 1.627 120.353 118.700 0.044 0.000 2.758 22 N HA -0.151 4.589 4.740 0.000 0.000 0.248 22 N C -1.450 174.064 175.510 0.007 0.000 1.076 22 N CA 0.815 53.879 53.050 0.023 0.000 0.696 22 N CB -0.585 37.919 38.487 0.030 0.000 0.979 22 N HN 0.159 nan 8.380 nan 0.000 0.550 23 K N 0.131 120.526 120.400 -0.009 0.000 2.259 23 K HA 0.631 4.951 4.320 0.000 0.000 0.249 23 K C -0.377 176.183 176.600 -0.067 0.000 0.942 23 K CA -0.739 55.536 56.287 -0.019 0.000 0.816 23 K CB 1.547 34.041 32.500 -0.010 0.000 1.155 23 K HN 0.055 nan 8.250 nan 0.000 0.428 24 L N 2.395 123.570 121.223 -0.079 0.000 2.362 24 L HA 0.390 4.730 4.340 0.000 0.000 0.275 24 L C -0.521 176.192 176.870 -0.262 0.000 0.998 24 L CA -0.809 53.887 54.840 -0.240 0.000 0.820 24 L CB 1.944 43.835 42.059 -0.281 0.000 1.270 24 L HN 0.474 nan 8.230 nan 0.000 0.415 25 Q N 2.517 122.084 119.800 -0.388 0.000 2.282 25 Q HA 0.657 4.997 4.340 0.000 0.000 0.260 25 Q C -1.548 174.217 176.000 -0.392 0.000 0.964 25 Q CA -0.420 55.249 55.803 -0.223 0.000 0.880 25 Q CB 2.374 31.077 28.738 -0.058 0.000 1.286 25 Q HN 0.350 nan 8.270 nan 0.000 0.445 26 F N -0.027 119.907 119.950 -0.025 0.000 2.613 26 F HA 0.639 5.166 4.527 0.000 0.000 0.314 26 F C -0.355 175.380 175.800 -0.108 0.000 1.075 26 F CA -1.169 56.806 58.000 -0.042 0.000 0.945 26 F CB 1.535 40.508 39.000 -0.045 0.000 1.310 26 F HN 0.486 nan 8.300 nan 0.000 0.467 27 A N 1.803 124.629 122.820 0.010 0.000 2.260 27 A HA 0.747 5.067 4.320 0.000 0.000 0.308 27 A C -0.708 176.829 177.584 -0.079 0.000 1.254 27 A CA -0.498 51.441 52.037 -0.163 0.000 0.874 27 A CB 0.341 18.991 19.000 -0.582 0.000 1.153 27 A HN 0.910 nan 8.150 nan 0.000 0.527 28 V N 0.036 119.932 119.914 -0.029 0.000 3.126 28 V HA 0.561 4.681 4.120 0.000 0.000 0.314 28 V C -0.230 175.864 176.094 0.000 0.000 1.138 28 V CA -1.112 61.191 62.300 0.006 0.000 1.034 28 V CB 1.779 33.613 31.823 0.019 0.000 1.075 28 V HN 0.751 nan 8.190 nan 0.000 0.442 29 D N 2.308 122.734 120.400 0.044 0.000 2.401 29 D HA 0.015 4.655 4.640 0.000 0.000 0.254 29 D C 0.984 177.182 176.300 -0.169 0.000 1.192 29 D CA 0.483 54.438 54.000 -0.076 0.000 0.885 29 D CB 1.238 41.988 40.800 -0.083 0.000 1.147 29 D HN 0.869 nan 8.370 nan 0.000 0.478 30 D N 3.552 123.835 120.400 -0.194 0.000 2.393 30 D HA -0.211 4.429 4.640 0.000 0.000 0.220 30 D C 0.887 177.060 176.300 -0.211 0.000 0.974 30 D CA 0.582 54.482 54.000 -0.166 0.000 0.931 30 D CB 0.020 40.736 40.800 -0.140 0.000 0.889 30 D HN 0.468 nan 8.370 nan 0.000 0.512 31 R N 0.259 120.522 120.500 -0.395 0.000 2.300 31 R HA 0.306 4.646 4.340 0.000 0.000 0.199 31 R C 0.968 177.233 176.300 -0.059 0.000 0.920 31 R CA 0.106 56.001 56.100 -0.342 0.000 1.046 31 R CB 0.399 30.285 30.300 -0.691 0.000 0.984 31 R HN 0.072 nan 8.270 nan 0.000 0.493 32 A N 1.867 124.700 122.820 0.022 0.000 2.388 32 A HA 0.307 4.627 4.320 0.000 0.000 0.257 32 A C 0.494 178.137 177.584 0.099 0.000 1.095 32 A CA -0.361 51.809 52.037 0.221 0.000 0.791 32 A CB 0.513 19.669 19.000 0.260 0.000 1.029 32 A HN 0.291 nan 8.150 nan 0.000 0.489 33 S N 1.797 117.556 115.700 0.099 0.000 2.693 33 S HA 0.358 4.828 4.470 0.000 0.000 0.276 33 S C 0.756 175.378 174.600 0.038 0.000 1.192 33 S CA -0.447 57.785 58.200 0.053 0.000 0.994 33 S CB 1.025 64.254 63.200 0.049 0.000 1.012 33 S HN 0.637 nan 8.310 nan 0.000 0.550 34 K N 0.546 120.960 120.400 0.023 0.000 2.097 34 K HA -0.041 4.279 4.320 0.000 0.000 0.206 34 K C 2.190 178.798 176.600 0.014 0.000 1.049 34 K CA 1.360 57.657 56.287 0.016 0.000 0.933 34 K CB -0.882 31.626 32.500 0.013 0.000 0.717 34 K HN 0.796 nan 8.250 nan 0.000 0.442 35 G N 1.675 110.484 108.800 0.015 0.000 2.433 35 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 35 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 35 G C 1.176 176.080 174.900 0.006 0.000 1.186 35 G CA 0.709 45.815 45.100 0.010 0.000 0.779 35 G HN 0.324 nan 8.290 nan 0.000 0.543 36 E N 0.098 120.307 120.200 0.015 0.000 2.077 36 E HA -0.096 4.254 4.350 0.000 0.000 0.193 36 E C 2.707 179.304 176.600 -0.005 0.000 0.989 36 E CA 1.002 57.407 56.400 0.008 0.000 0.800 36 E CB -0.246 29.478 29.700 0.039 0.000 0.746 36 E HN 0.278 nan 8.360 nan 0.000 0.452 37 V N 1.671 121.586 119.914 0.003 0.000 2.332 37 V HA -0.317 3.803 4.120 0.000 0.000 0.248 37 V C 2.375 178.438 176.094 -0.051 0.000 1.055 37 V CA 1.938 64.221 62.300 -0.029 0.000 1.038 37 V CB -0.798 31.016 31.823 -0.014 0.000 0.651 37 V HN 0.342 nan 8.190 nan 0.000 0.450 38 A N -0.028 122.778 122.820 -0.022 0.000 1.858 38 A HA -0.246 4.074 4.320 0.000 0.000 0.216 38 A C 2.024 179.597 177.584 -0.018 0.000 1.190 38 A CA 2.072 54.100 52.037 -0.015 0.000 0.617 38 A CB -0.679 18.321 19.000 -0.001 0.000 0.827 38 A HN 0.547 nan 8.150 nan 0.000 0.443 39 D N 0.149 120.538 120.400 -0.018 0.000 2.078 39 D HA -0.092 4.548 4.640 0.000 0.000 0.193 39 D C 2.313 178.597 176.300 -0.027 0.000 0.990 39 D CA 1.770 55.759 54.000 -0.019 0.000 0.827 39 D CB -0.801 39.985 40.800 -0.023 0.000 0.975 39 D HN 0.392 nan 8.370 nan 0.000 0.451 40 A N 0.865 123.659 122.820 -0.044 0.000 1.927 40 A HA -0.221 4.099 4.320 0.000 0.000 0.220 40 A C 2.590 180.151 177.584 -0.038 0.000 1.185 40 A CA 1.902 53.906 52.037 -0.055 0.000 0.639 40 A CB -0.950 18.006 19.000 -0.073 0.000 0.820 40 A HN 0.176 nan 8.150 nan 0.000 0.451 41 V N -0.071 119.804 119.914 -0.064 0.000 2.343 41 V HA -0.267 3.853 4.120 0.000 0.000 0.247 41 V C 2.427 178.593 176.094 0.120 0.000 1.051 41 V CA 2.301 64.583 62.300 -0.030 0.000 1.036 41 V CB -0.833 30.908 31.823 -0.136 0.000 0.654 41 V HN 0.666 nan 8.190 nan 0.000 0.451 42 E N -0.055 120.181 120.200 0.060 0.000 2.072 42 E HA -0.228 4.122 4.350 0.000 0.000 0.191 42 E C 2.192 178.833 176.600 0.069 0.000 0.985 42 E CA 1.394 57.838 56.400 0.073 0.000 0.801 42 E CB -0.167 29.555 29.700 0.037 0.000 0.750 42 E HN 0.697 nan 8.360 nan 0.000 0.452 43 E N 0.572 120.790 120.200 0.030 0.000 2.150 43 E HA -0.168 4.182 4.350 0.000 0.000 0.193 43 E C 2.183 178.767 176.600 -0.026 0.000 0.985 43 E CA 0.634 57.033 56.400 -0.002 0.000 0.814 43 E CB 0.076 29.762 29.700 -0.023 0.000 0.752 43 E HN 0.172 nan 8.360 nan 0.000 0.466 44 Q N -0.497 119.288 119.800 -0.025 0.000 2.123 44 Q HA -0.057 4.283 4.340 0.000 0.000 0.196 44 Q C 1.252 177.039 176.000 -0.355 0.000 0.958 44 Q CA 1.212 56.887 55.803 -0.213 0.000 0.841 44 Q CB 0.151 28.709 28.738 -0.300 0.000 0.915 44 Q HN 0.455 nan 8.270 nan 0.000 0.455 45 Y N 0.112 120.422 120.300 0.017 0.000 2.467 45 Y HA 0.169 4.719 4.550 0.000 0.000 0.250 45 Y C -0.006 175.912 175.900 0.031 0.000 1.155 45 Y CA -0.628 57.497 58.100 0.042 0.000 1.249 45 Y CB 0.573 39.083 38.460 0.082 0.000 1.146 45 Y HN 0.048 nan 8.280 nan 0.000 0.524 46 D N 1.625 122.104 120.400 0.131 0.000 2.956 46 D HA -0.131 4.509 4.640 0.000 0.000 0.240 46 D C -0.685 175.671 176.300 0.094 0.000 1.141 46 D CA 0.963 55.013 54.000 0.082 0.000 0.820 46 D CB -0.765 40.066 40.800 0.051 0.000 0.988 46 D HN 0.255 nan 8.370 nan 0.000 0.417 47 V N -1.545 118.427 119.914 0.097 0.000 3.103 47 V HA 0.808 4.928 4.120 0.000 0.000 0.311 47 V C 0.122 176.250 176.094 0.057 0.000 1.322 47 V CA -0.573 61.774 62.300 0.078 0.000 1.063 47 V CB 2.241 34.119 31.823 0.092 0.000 1.090 47 V HN 0.092 nan 8.190 nan 0.000 0.462 48 T N 1.324 115.905 114.554 0.045 0.000 2.893 48 T HA 0.533 4.883 4.350 0.000 0.000 0.324 48 T C -0.378 174.341 174.700 0.032 0.000 1.082 48 T CA -0.183 61.938 62.100 0.034 0.000 0.983 48 T CB 0.845 69.730 68.868 0.027 0.000 1.005 48 T HN 0.691 nan 8.240 nan 0.000 0.475 49 V N 4.440 124.372 119.914 0.030 0.000 2.521 49 V HA 0.097 4.217 4.120 0.000 0.000 0.286 49 V C 1.246 177.353 176.094 0.022 0.000 1.034 49 V CA 0.148 62.465 62.300 0.028 0.000 1.045 49 V CB 0.832 32.669 31.823 0.023 0.000 0.974 49 V HN 0.806 nan 8.190 nan 0.000 0.480 50 E N 2.851 123.065 120.200 0.023 0.000 2.162 50 E HA 0.098 4.448 4.350 0.000 0.000 0.193 50 E C 0.601 177.211 176.600 0.018 0.000 0.953 50 E CA 0.465 56.876 56.400 0.019 0.000 0.849 50 E CB 0.599 30.311 29.700 0.019 0.000 0.810 50 E HN 0.787 nan 8.360 nan 0.000 0.470 51 Q N -0.200 119.613 119.800 0.021 0.000 2.426 51 Q HA 0.416 4.756 4.340 0.000 0.000 0.278 51 Q C -1.926 174.088 176.000 0.023 0.000 1.007 51 Q CA -0.441 55.374 55.803 0.019 0.000 0.850 51 Q CB 2.357 31.105 28.738 0.017 0.000 1.427 51 Q HN -0.134 nan 8.270 nan 0.000 0.391 52 V N 3.107 123.033 119.914 0.020 0.000 2.638 52 V HA 0.541 4.661 4.120 0.000 0.000 0.306 52 V C -0.782 175.322 176.094 0.017 0.000 1.052 52 V CA -0.749 61.565 62.300 0.024 0.000 0.885 52 V CB 2.001 33.837 31.823 0.021 0.000 0.999 52 V HN 0.770 nan 8.190 nan 0.000 0.424 53 N N 2.085 120.795 118.700 0.017 0.000 2.284 53 N HA 0.705 5.445 4.740 0.000 0.000 0.300 53 N C -0.671 174.841 175.510 0.004 0.000 1.047 53 N CA -0.405 52.650 53.050 0.008 0.000 0.821 53 N CB 2.894 41.383 38.487 0.005 0.000 1.337 53 N HN 0.817 nan 8.380 nan 0.000 0.482 54 T N -1.231 113.321 114.554 -0.003 0.000 2.930 54 T HA 0.493 4.843 4.350 0.000 0.000 0.290 54 T C -0.706 173.982 174.700 -0.021 0.000 1.052 54 T CA -0.759 61.335 62.100 -0.011 0.000 1.017 54 T CB 2.708 71.572 68.868 -0.007 0.000 1.137 54 T HN 0.485 nan 8.240 nan 0.000 0.511 55 Q N 0.887 120.668 119.800 -0.033 0.000 2.352 55 Q HA 0.272 4.612 4.340 0.000 0.000 0.270 55 Q C -1.827 174.146 176.000 -0.044 0.000 1.006 55 Q CA -0.727 55.054 55.803 -0.038 0.000 0.880 55 Q CB 1.792 30.502 28.738 -0.046 0.000 1.392 55 Q HN 0.725 nan 8.270 nan 0.000 0.401 56 N N 2.188 120.865 118.700 -0.038 0.000 2.426 56 N HA 0.277 5.017 4.740 0.000 0.000 0.257 56 N C -0.963 174.525 175.510 -0.037 0.000 1.002 56 N CA 0.078 53.104 53.050 -0.040 0.000 0.942 56 N CB 1.734 40.200 38.487 -0.036 0.000 1.112 56 N HN 0.485 nan 8.380 nan 0.000 0.499 57 T N 2.304 116.834 114.554 -0.040 0.000 2.904 57 T HA 0.159 4.509 4.350 0.000 0.000 0.290 57 T C 1.724 176.414 174.700 -0.018 0.000 1.018 57 T CA -0.382 61.699 62.100 -0.032 0.000 1.075 57 T CB 0.702 69.546 68.868 -0.041 0.000 0.986 57 T HN 0.230 nan 8.240 nan 0.000 0.523 58 M N 1.939 121.534 119.600 -0.009 0.000 2.747 58 M HA 0.044 4.524 4.480 0.000 0.000 0.221 58 M C 0.281 176.583 176.300 0.004 0.000 1.107 58 M CA 0.520 55.818 55.300 -0.003 0.000 1.031 58 M CB -1.072 31.528 32.600 -0.000 0.000 1.727 58 M HN 0.449 nan 8.290 nan 0.000 0.517 59 D N -0.682 119.722 120.400 0.007 0.000 2.398 59 D HA 0.287 4.927 4.640 0.000 0.000 0.210 59 D C 1.554 177.862 176.300 0.012 0.000 1.094 59 D CA 0.757 54.769 54.000 0.019 0.000 0.839 59 D CB 0.638 41.463 40.800 0.041 0.000 0.963 59 D HN 0.469 nan 8.370 nan 0.000 0.506 60 G N 0.721 109.520 108.800 -0.002 0.000 2.195 60 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 60 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 60 G C 0.315 175.204 174.900 -0.019 0.000 0.984 60 G CA 0.003 45.096 45.100 -0.011 0.000 0.633 60 G HN 0.381 nan 8.290 nan 0.000 0.525 61 E N -0.277 119.916 120.200 -0.013 0.000 2.281 61 E HA 0.601 4.952 4.350 0.000 0.000 0.257 61 E C -0.282 176.293 176.600 -0.042 0.000 0.971 61 E CA -0.940 55.446 56.400 -0.023 0.000 0.839 61 E CB 1.523 31.225 29.700 0.003 0.000 1.238 61 E HN 0.177 nan 8.360 nan 0.000 0.412 62 K N 1.534 121.903 120.400 -0.051 0.000 2.206 62 K HA 0.243 4.563 4.320 0.000 0.000 0.264 62 K C -1.014 175.548 176.600 -0.062 0.000 0.967 62 K CA -0.522 55.732 56.287 -0.055 0.000 0.844 62 K CB 1.154 33.623 32.500 -0.051 0.000 1.099 62 K HN 0.283 nan 8.250 nan 0.000 0.441 63 K N 2.778 123.130 120.400 -0.080 0.000 2.206 63 K HA 0.510 4.830 4.320 0.000 0.000 0.264 63 K C -1.589 174.980 176.600 -0.053 0.000 0.967 63 K CA -0.646 55.575 56.287 -0.109 0.000 0.844 63 K CB 1.697 34.062 32.500 -0.225 0.000 1.099 63 K HN 0.655 nan 8.250 nan 0.000 0.441 64 A N 3.621 126.443 122.820 0.002 0.000 2.318 64 A HA 0.470 4.790 4.320 0.000 0.000 0.317 64 A C -1.116 176.512 177.584 0.074 0.000 1.159 64 A CA -0.740 51.325 52.037 0.046 0.000 0.799 64 A CB 1.385 20.431 19.000 0.077 0.000 1.194 64 A HN 0.467 nan 8.150 nan 0.000 0.479 65 V N 3.848 123.786 119.914 0.039 0.000 2.318 65 V HA 0.294 4.414 4.120 0.000 0.000 0.271 65 V C -0.265 175.862 176.094 0.054 0.000 1.030 65 V CA -0.369 61.949 62.300 0.031 0.000 0.844 65 V CB 0.999 32.823 31.823 0.003 0.000 1.015 65 V HN 0.598 nan 8.190 nan 0.000 0.460 66 V N 5.924 125.893 119.914 0.092 0.000 2.347 66 V HA 0.441 4.561 4.120 0.000 0.000 0.280 66 V C 0.382 176.511 176.094 0.058 0.000 1.021 66 V CA -0.671 61.685 62.300 0.094 0.000 0.847 66 V CB 1.379 33.304 31.823 0.170 0.000 0.990 66 V HN 0.821 nan 8.190 nan 0.000 0.444 67 R N 4.889 125.413 120.500 0.039 0.000 2.254 67 R HA 0.588 4.928 4.340 0.000 0.000 0.318 67 R C -0.786 175.532 176.300 0.030 0.000 1.031 67 R CA -0.494 55.623 56.100 0.029 0.000 0.905 67 R CB 0.690 31.004 30.300 0.024 0.000 1.050 67 R HN 0.678 nan 8.270 nan 0.000 0.456 68 L N 2.328 123.568 121.223 0.028 0.000 2.416 68 L HA 0.338 4.678 4.340 0.000 0.000 0.262 68 L C 0.616 177.502 176.870 0.026 0.000 1.093 68 L CA -0.790 54.068 54.840 0.029 0.000 0.801 68 L CB 1.526 43.602 42.059 0.028 0.000 1.191 68 L HN 0.730 nan 8.230 nan 0.000 0.459 69 S N -0.997 114.718 115.700 0.026 0.000 2.592 69 S HA 0.107 4.577 4.470 0.000 0.000 0.271 69 S C 0.700 175.314 174.600 0.022 0.000 1.326 69 S CA -0.679 57.534 58.200 0.023 0.000 1.024 69 S CB 1.079 64.292 63.200 0.022 0.000 0.921 69 S HN 0.663 nan 8.310 nan 0.000 0.527 70 E N 0.572 120.784 120.200 0.020 0.000 2.233 70 E HA -0.241 4.109 4.350 0.000 0.000 0.199 70 E C 1.268 177.880 176.600 0.020 0.000 1.004 70 E CA 1.267 57.679 56.400 0.019 0.000 0.819 70 E CB -0.106 29.604 29.700 0.016 0.000 0.738 70 E HN 0.754 nan 8.360 nan 0.000 0.478 71 D N 0.842 121.254 120.400 0.020 0.000 2.144 71 D HA -0.106 4.534 4.640 0.000 0.000 0.199 71 D C 0.230 176.544 176.300 0.024 0.000 0.984 71 D CA 0.827 54.839 54.000 0.021 0.000 0.834 71 D CB 0.202 41.014 40.800 0.020 0.000 0.955 71 D HN 0.083 nan 8.370 nan 0.000 0.465 72 D N 0.251 120.667 120.400 0.027 0.000 2.332 72 D HA 0.168 4.808 4.640 0.000 0.000 0.252 72 D C -0.458 175.860 176.300 0.029 0.000 1.050 72 D CA -0.235 53.783 54.000 0.032 0.000 0.970 72 D CB 1.534 42.357 40.800 0.038 0.000 1.141 72 D HN 0.016 nan 8.370 nan 0.000 0.485 73 D N -0.025 120.393 120.400 0.030 0.000 2.505 73 D HA 0.308 4.948 4.640 0.000 0.000 0.250 73 D C 0.477 176.788 176.300 0.019 0.000 1.164 73 D CA -0.604 53.411 54.000 0.025 0.000 0.870 73 D CB 1.781 42.597 40.800 0.026 0.000 1.160 73 D HN 0.306 nan 8.370 nan 0.000 0.549 74 A N 4.075 126.899 122.820 0.008 0.000 1.873 74 A HA -0.271 4.049 4.320 0.000 0.000 0.218 74 A C 1.910 179.482 177.584 -0.020 0.000 1.193 74 A CA 1.653 53.680 52.037 -0.016 0.000 0.629 74 A CB -0.476 18.505 19.000 -0.032 0.000 0.826 74 A HN 0.750 nan 8.150 nan 0.000 0.447 75 Q N -0.548 119.246 119.800 -0.010 0.000 2.156 75 Q HA -0.276 4.064 4.340 0.000 0.000 0.211 75 Q C 2.014 178.015 176.000 0.002 0.000 0.995 75 Q CA 2.086 57.884 55.803 -0.009 0.000 0.877 75 Q CB -0.300 28.442 28.738 0.006 0.000 0.920 75 Q HN 0.822 nan 8.270 nan 0.000 0.416 76 E N -0.179 120.030 120.200 0.016 0.000 2.076 76 E HA -0.104 4.246 4.350 0.000 0.000 0.190 76 E C 2.177 178.804 176.600 0.044 0.000 0.979 76 E CA 1.120 57.537 56.400 0.028 0.000 0.807 76 E CB 0.048 29.767 29.700 0.033 0.000 0.761 76 E HN 0.123 nan 8.360 nan 0.000 0.454 77 V N 1.812 121.755 119.914 0.048 0.000 2.332 77 V HA -0.286 3.834 4.120 0.000 0.000 0.248 77 V C 2.378 178.526 176.094 0.090 0.000 1.055 77 V CA 1.988 64.342 62.300 0.091 0.000 1.038 77 V CB -0.746 31.116 31.823 0.065 0.000 0.651 77 V HN 0.313 nan 8.190 nan 0.000 0.450 78 A N 0.653 123.484 122.820 0.018 0.000 1.968 78 A HA -0.143 4.177 4.320 0.000 0.000 0.217 78 A C 2.490 180.091 177.584 0.028 0.000 1.169 78 A CA 1.728 53.765 52.037 0.001 0.000 0.638 78 A CB -0.630 18.331 19.000 -0.066 0.000 0.812 78 A HN 0.687 nan 8.150 nan 0.000 0.446 79 S N 0.896 116.612 115.700 0.027 0.000 2.442 79 S HA -0.179 4.291 4.470 0.000 0.000 0.236 79 S C 1.735 176.359 174.600 0.041 0.000 1.007 79 S CA 0.991 59.206 58.200 0.026 0.000 0.965 79 S CB -0.486 62.726 63.200 0.020 0.000 0.773 79 S HN 0.754 nan 8.310 nan 0.000 0.504 80 R N 1.629 122.167 120.500 0.064 0.000 2.319 80 R HA 0.338 4.678 4.340 0.000 0.000 0.204 80 R C 0.860 177.204 176.300 0.073 0.000 0.954 80 R CA 0.134 56.273 56.100 0.066 0.000 1.066 80 R CB -0.825 29.519 30.300 0.074 0.000 0.991 80 R HN 0.682 nan 8.270 nan 0.000 0.486 81 I N 0.000 120.620 120.570 0.084 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.352 61.300 0.087 0.000 0.000 81 I CB 0.000 38.091 38.000 0.152 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000