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 3cc2_1_S 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 0.000 174.618 174.600 0.030 0.000 1.055 1 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 1 S CB 0.000 63.132 63.200 -0.114 0.000 0.593 2 W N 3.423 124.721 121.300 -0.004 0.000 2.316 2 W HA 0.597 5.257 4.660 0.000 0.000 0.321 2 W C -0.816 175.698 176.519 -0.008 0.000 1.203 2 W CA -0.471 56.872 57.345 -0.003 0.000 1.214 2 W CB 0.083 29.542 29.460 -0.002 0.000 1.169 2 W HN 0.489 nan 8.180 nan 0.000 0.561 3 D N 1.720 122.271 120.400 0.251 0.000 2.253 3 D HA 0.148 4.788 4.640 0.000 0.000 0.249 3 D C 1.190 177.671 176.300 0.303 0.000 1.049 3 D CA -0.507 53.569 54.000 0.126 0.000 0.929 3 D CB 2.839 43.689 40.800 0.083 0.000 1.176 3 D HN 0.114 nan 8.370 nan 0.000 0.437 4 V N 1.323 121.333 119.914 0.161 0.000 2.255 4 V HA -0.101 4.019 4.120 0.000 0.000 0.243 4 V C 1.267 177.438 176.094 0.128 0.000 1.038 4 V CA 0.976 63.411 62.300 0.224 0.000 1.008 4 V CB -0.169 31.708 31.823 0.089 0.000 0.645 4 V HN 0.470 nan 8.190 nan 0.000 0.449 5 I N 0.408 121.003 120.570 0.041 0.000 2.441 5 I HA 0.118 4.288 4.170 0.000 0.000 0.287 5 I C 1.157 177.316 176.117 0.070 0.000 1.049 5 I CA 0.249 61.555 61.300 0.009 0.000 1.381 5 I CB 1.064 39.022 38.000 -0.070 0.000 1.409 5 I HN 0.130 nan 8.210 nan 0.000 0.523 6 K N 3.908 124.345 120.400 0.061 0.000 2.172 6 K HA 0.129 4.449 4.320 0.000 0.000 0.203 6 K C -0.421 176.296 176.600 0.196 0.000 1.040 6 K CA 0.534 56.873 56.287 0.087 0.000 0.974 6 K CB 0.314 32.814 32.500 -0.000 0.000 0.857 6 K HN 0.825 nan 8.250 nan 0.000 0.464 7 H N -3.202 115.997 119.070 0.216 0.000 2.951 7 H HA 0.263 4.819 4.556 0.000 0.000 0.292 7 H C -3.281 172.225 175.328 0.298 0.000 1.412 7 H CA -1.865 54.324 56.048 0.235 0.000 1.206 7 H CB 0.375 30.223 29.762 0.143 0.000 1.862 7 H HN -0.239 nan 8.280 nan 0.000 0.502 8 P HA 0.094 nan 4.420 nan 0.000 0.276 8 P C -0.668 176.747 177.300 0.192 0.000 1.230 8 P CA -0.034 63.134 63.100 0.113 0.000 0.776 8 P CB 0.322 32.026 31.700 0.006 0.000 0.888 9 H N 3.683 122.719 119.070 -0.058 0.000 2.911 9 H HA 0.251 4.807 4.556 0.000 0.000 0.273 9 H C -0.887 174.406 175.328 -0.059 0.000 1.157 9 H CA -0.318 55.733 56.048 0.005 0.000 1.402 9 H CB 0.429 30.168 29.762 -0.040 0.000 1.463 9 H HN 0.116 nan 8.280 nan 0.000 0.475 10 V N 6.895 126.656 119.914 -0.254 0.000 2.311 10 V HA 0.377 4.497 4.120 0.000 0.000 0.275 10 V C -0.452 175.480 176.094 -0.270 0.000 1.022 10 V CA 0.066 62.235 62.300 -0.218 0.000 0.830 10 V CB 0.971 32.715 31.823 -0.132 0.000 1.012 10 V HN 0.946 nan 8.190 nan 0.000 0.452 11 T N 1.532 115.946 114.554 -0.232 0.000 2.812 11 T HA 0.530 4.880 4.350 0.000 0.000 0.294 11 T C 0.643 175.280 174.700 -0.106 0.000 1.159 11 T CA -0.145 61.852 62.100 -0.171 0.000 1.008 11 T CB 1.735 70.503 68.868 -0.167 0.000 1.289 11 T HN 0.449 nan 8.240 nan 0.000 0.514 12 E N 0.780 120.932 120.200 -0.080 0.000 2.070 12 E HA -0.134 4.216 4.350 0.000 0.000 0.197 12 E C 1.911 178.464 176.600 -0.079 0.000 1.004 12 E CA 1.483 57.838 56.400 -0.075 0.000 0.805 12 E CB -0.182 29.486 29.700 -0.053 0.000 0.744 12 E HN 0.726 nan 8.360 nan 0.000 0.451 13 K N 0.512 120.884 120.400 -0.047 0.000 2.097 13 K HA -0.084 4.236 4.320 0.000 0.000 0.206 13 K C 2.111 178.680 176.600 -0.053 0.000 1.049 13 K CA 1.197 57.462 56.287 -0.036 0.000 0.933 13 K CB -0.169 32.334 32.500 0.005 0.000 0.717 13 K HN 0.185 nan 8.250 nan 0.000 0.442 14 A N 0.707 123.503 122.820 -0.041 0.000 1.969 14 A HA -0.125 4.195 4.320 0.000 0.000 0.218 14 A C 2.005 179.518 177.584 -0.118 0.000 1.169 14 A CA 1.202 53.206 52.037 -0.056 0.000 0.635 14 A CB -0.309 18.670 19.000 -0.035 0.000 0.810 14 A HN 0.258 nan 8.150 nan 0.000 0.445 15 M N 0.212 119.728 119.600 -0.140 0.000 2.156 15 M HA -0.062 4.418 4.480 0.000 0.000 0.264 15 M C 1.532 177.666 176.300 -0.276 0.000 1.067 15 M CA 1.036 56.228 55.300 -0.180 0.000 1.131 15 M CB -1.645 30.856 32.600 -0.165 0.000 1.368 15 M HN 0.367 nan 8.290 nan 0.000 0.416 16 N N 1.090 119.605 118.700 -0.307 0.000 2.166 16 N HA -0.145 4.595 4.740 0.000 0.000 0.186 16 N C 1.238 176.540 175.510 -0.347 0.000 1.019 16 N CA 1.283 54.032 53.050 -0.502 0.000 0.856 16 N CB -0.386 37.916 38.487 -0.309 0.000 0.993 16 N HN 0.315 nan 8.380 nan 0.000 0.426 17 D N 0.376 120.676 120.400 -0.167 0.000 2.178 17 D HA -0.067 4.573 4.640 0.000 0.000 0.202 17 D C 1.926 178.178 176.300 -0.079 0.000 0.974 17 D CA 0.414 54.367 54.000 -0.078 0.000 0.841 17 D CB -0.086 40.682 40.800 -0.053 0.000 0.953 17 D HN 0.253 nan 8.370 nan 0.000 0.478 18 M N 0.242 119.766 119.600 -0.126 0.000 2.123 18 M HA -0.137 4.343 4.480 0.000 0.000 0.263 18 M C 0.944 177.197 176.300 -0.079 0.000 1.069 18 M CA 1.499 56.737 55.300 -0.103 0.000 1.133 18 M CB 0.208 32.733 32.600 -0.126 0.000 1.356 18 M HN -0.187 nan 8.290 nan 0.000 0.415 19 D N -0.082 120.223 120.400 -0.158 0.000 2.103 19 D HA -0.083 4.557 4.640 0.000 0.000 0.199 19 D C 1.814 178.231 176.300 0.195 0.000 0.978 19 D CA 1.540 55.493 54.000 -0.079 0.000 0.829 19 D CB -0.301 40.330 40.800 -0.280 0.000 0.981 19 D HN 0.488 nan 8.370 nan 0.000 0.464 20 F N 0.102 120.044 119.950 -0.012 0.000 2.530 20 F HA 0.155 4.682 4.527 0.000 0.000 0.292 20 F C 1.918 177.714 175.800 -0.007 0.000 1.109 20 F CA 0.087 58.082 58.000 -0.009 0.000 1.450 20 F CB 0.411 39.407 39.000 -0.008 0.000 1.114 20 F HN -0.193 nan 8.300 nan 0.000 0.560 21 Q N -0.300 119.595 119.800 0.159 0.000 2.149 21 Q HA 0.081 4.421 4.340 0.000 0.000 0.221 21 Q C -0.275 175.755 176.000 0.050 0.000 0.807 21 Q CA -0.171 55.686 55.803 0.091 0.000 1.000 21 Q CB 0.577 29.359 28.738 0.073 0.000 1.157 21 Q HN 0.156 nan 8.270 nan 0.000 0.487 22 N N 1.730 120.453 118.700 0.039 0.000 2.735 22 N HA -0.167 4.573 4.740 0.000 0.000 0.248 22 N C -1.425 174.088 175.510 0.005 0.000 1.083 22 N CA 0.914 53.976 53.050 0.019 0.000 0.703 22 N CB -0.538 37.965 38.487 0.027 0.000 1.005 22 N HN 0.198 nan 8.380 nan 0.000 0.550 23 K N 0.057 120.451 120.400 -0.011 0.000 2.203 23 K HA 0.600 4.920 4.320 0.000 0.000 0.251 23 K C -0.215 176.344 176.600 -0.068 0.000 0.944 23 K CA -0.713 55.562 56.287 -0.020 0.000 0.829 23 K CB 1.561 34.053 32.500 -0.013 0.000 1.125 23 K HN 0.046 nan 8.250 nan 0.000 0.430 24 L N 2.260 123.436 121.223 -0.078 0.000 2.346 24 L HA 0.380 4.720 4.340 0.000 0.000 0.274 24 L C -0.472 176.220 176.870 -0.296 0.000 1.007 24 L CA -0.809 53.889 54.840 -0.237 0.000 0.818 24 L CB 1.963 43.878 42.059 -0.241 0.000 1.284 24 L HN 0.482 nan 8.230 nan 0.000 0.424 25 Q N 2.422 121.947 119.800 -0.459 0.000 2.312 25 Q HA 0.613 4.953 4.340 0.000 0.000 0.263 25 Q C -1.602 174.083 176.000 -0.525 0.000 0.995 25 Q CA -0.438 55.184 55.803 -0.302 0.000 0.853 25 Q CB 2.508 31.196 28.738 -0.083 0.000 1.300 25 Q HN 0.346 nan 8.270 nan 0.000 0.448 26 F N 0.096 120.044 119.950 -0.002 0.000 2.603 26 F HA 0.636 5.163 4.527 0.000 0.000 0.317 26 F C -0.276 175.471 175.800 -0.089 0.000 1.066 26 F CA -1.139 56.849 58.000 -0.020 0.000 0.941 26 F CB 1.630 40.621 39.000 -0.015 0.000 1.291 26 F HN 0.491 nan 8.300 nan 0.000 0.472 27 A N 2.105 124.935 122.820 0.016 0.000 2.253 27 A HA 0.730 5.050 4.320 0.000 0.000 0.316 27 A C -0.638 176.897 177.584 -0.082 0.000 1.327 27 A CA -0.507 51.431 52.037 -0.166 0.000 0.917 27 A CB 0.123 18.762 19.000 -0.602 0.000 1.162 27 A HN 0.770 nan 8.150 nan 0.000 0.535 28 V N -0.049 119.850 119.914 -0.025 0.000 3.166 28 V HA 0.558 4.678 4.120 0.000 0.000 0.317 28 V C -0.018 176.064 176.094 -0.020 0.000 1.136 28 V CA -1.143 61.158 62.300 0.003 0.000 1.035 28 V CB 1.516 33.354 31.823 0.025 0.000 1.110 28 V HN 0.737 nan 8.190 nan 0.000 0.450 29 D N 1.725 122.127 120.400 0.003 0.000 2.390 29 D HA 0.026 4.666 4.640 0.000 0.000 0.249 29 D C 0.849 177.038 176.300 -0.185 0.000 1.144 29 D CA 0.396 54.326 54.000 -0.116 0.000 0.880 29 D CB 1.382 42.083 40.800 -0.166 0.000 1.182 29 D HN 0.879 nan 8.370 nan 0.000 0.451 30 D N 3.432 123.704 120.400 -0.213 0.000 2.351 30 D HA -0.187 4.453 4.640 0.000 0.000 0.216 30 D C 0.925 177.098 176.300 -0.213 0.000 0.968 30 D CA 0.528 54.423 54.000 -0.175 0.000 0.899 30 D CB 0.052 40.767 40.800 -0.142 0.000 0.907 30 D HN 0.416 nan 8.370 nan 0.000 0.514 31 R N 0.345 120.612 120.500 -0.389 0.000 2.300 31 R HA 0.290 4.630 4.340 0.000 0.000 0.199 31 R C 0.825 177.064 176.300 -0.102 0.000 0.920 31 R CA 0.066 55.959 56.100 -0.345 0.000 1.046 31 R CB 0.451 30.341 30.300 -0.684 0.000 0.984 31 R HN 0.068 nan 8.270 nan 0.000 0.493 32 A N 1.755 124.550 122.820 -0.042 0.000 2.366 32 A HA 0.338 4.658 4.320 0.000 0.000 0.272 32 A C 0.455 178.086 177.584 0.078 0.000 1.135 32 A CA -0.482 51.648 52.037 0.155 0.000 0.804 32 A CB 0.567 19.692 19.000 0.208 0.000 1.064 32 A HN 0.275 nan 8.150 nan 0.000 0.499 33 S N 2.261 118.015 115.700 0.089 0.000 2.669 33 S HA 0.305 4.775 4.470 0.000 0.000 0.270 33 S C 0.848 175.473 174.600 0.041 0.000 1.225 33 S CA -0.338 57.893 58.200 0.051 0.000 0.991 33 S CB 0.845 64.074 63.200 0.049 0.000 0.987 33 S HN 0.649 nan 8.310 nan 0.000 0.552 34 K N 0.621 121.038 120.400 0.028 0.000 2.103 34 K HA -0.066 4.254 4.320 0.000 0.000 0.207 34 K C 2.228 178.842 176.600 0.023 0.000 1.048 34 K CA 1.458 57.759 56.287 0.024 0.000 0.930 34 K CB -0.936 31.576 32.500 0.020 0.000 0.716 34 K HN 0.806 nan 8.250 nan 0.000 0.444 35 G N 1.360 110.174 108.800 0.023 0.000 2.402 35 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 35 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 35 G C 1.150 176.059 174.900 0.015 0.000 1.162 35 G CA 0.610 45.721 45.100 0.017 0.000 0.777 35 G HN 0.324 nan 8.290 nan 0.000 0.539 36 E N -0.023 120.193 120.200 0.026 0.000 2.150 36 E HA -0.053 4.297 4.350 0.000 0.000 0.193 36 E C 2.659 179.268 176.600 0.014 0.000 0.985 36 E CA 0.696 57.111 56.400 0.024 0.000 0.814 36 E CB -0.035 29.702 29.700 0.061 0.000 0.752 36 E HN 0.320 nan 8.360 nan 0.000 0.466 37 V N 1.356 121.282 119.914 0.019 0.000 2.379 37 V HA -0.223 3.897 4.120 0.000 0.000 0.245 37 V C 2.324 178.403 176.094 -0.024 0.000 1.044 37 V CA 1.691 63.986 62.300 -0.007 0.000 1.036 37 V CB -0.606 31.222 31.823 0.008 0.000 0.664 37 V HN 0.299 nan 8.190 nan 0.000 0.453 38 A N 0.158 122.978 122.820 -0.001 0.000 1.883 38 A HA -0.261 4.059 4.320 0.000 0.000 0.217 38 A C 1.994 179.577 177.584 -0.002 0.000 1.186 38 A CA 2.188 54.227 52.037 0.005 0.000 0.624 38 A CB -0.679 18.329 19.000 0.013 0.000 0.822 38 A HN 0.531 nan 8.150 nan 0.000 0.444 39 D N 0.042 120.438 120.400 -0.007 0.000 2.077 39 D HA -0.074 4.566 4.640 0.000 0.000 0.193 39 D C 2.332 178.617 176.300 -0.024 0.000 0.989 39 D CA 1.798 55.790 54.000 -0.013 0.000 0.831 39 D CB -0.766 40.023 40.800 -0.019 0.000 0.979 39 D HN 0.388 nan 8.370 nan 0.000 0.449 40 A N 0.744 123.540 122.820 -0.040 0.000 1.903 40 A HA -0.219 4.101 4.320 0.000 0.000 0.219 40 A C 2.573 180.124 177.584 -0.056 0.000 1.191 40 A CA 1.923 53.924 52.037 -0.061 0.000 0.638 40 A CB -0.974 17.983 19.000 -0.070 0.000 0.823 40 A HN 0.174 nan 8.150 nan 0.000 0.451 41 V N -0.007 119.875 119.914 -0.054 0.000 2.343 41 V HA -0.272 3.848 4.120 0.000 0.000 0.247 41 V C 2.422 178.597 176.094 0.134 0.000 1.051 41 V CA 2.300 64.611 62.300 0.018 0.000 1.036 41 V CB -0.830 30.947 31.823 -0.077 0.000 0.654 41 V HN 0.654 nan 8.190 nan 0.000 0.451 42 E N -0.118 120.118 120.200 0.059 0.000 2.072 42 E HA -0.236 4.114 4.350 0.000 0.000 0.191 42 E C 2.201 178.824 176.600 0.040 0.000 0.985 42 E CA 1.413 57.850 56.400 0.061 0.000 0.801 42 E CB -0.125 29.594 29.700 0.032 0.000 0.750 42 E HN 0.695 nan 8.360 nan 0.000 0.452 43 E N 0.398 120.596 120.200 -0.002 0.000 2.152 43 E HA -0.132 4.218 4.350 0.000 0.000 0.192 43 E C 2.145 178.695 176.600 -0.083 0.000 0.983 43 E CA 0.567 56.945 56.400 -0.036 0.000 0.818 43 E CB 0.155 29.825 29.700 -0.050 0.000 0.758 43 E HN 0.103 nan 8.360 nan 0.000 0.467 44 Q N -0.777 118.938 119.800 -0.140 0.000 2.269 44 Q HA -0.031 4.309 4.340 0.000 0.000 0.201 44 Q C 0.834 176.528 176.000 -0.511 0.000 0.946 44 Q CA 1.096 56.675 55.803 -0.372 0.000 0.877 44 Q CB 0.384 28.778 28.738 -0.574 0.000 0.963 44 Q HN 0.466 nan 8.270 nan 0.000 0.472 45 Y N -0.360 119.942 120.300 0.002 0.000 2.500 45 Y HA 0.175 4.725 4.550 0.000 0.000 0.246 45 Y C -0.072 175.843 175.900 0.025 0.000 1.146 45 Y CA -0.632 57.486 58.100 0.029 0.000 1.230 45 Y CB 0.812 39.310 38.460 0.064 0.000 1.214 45 Y HN 0.014 nan 8.280 nan 0.000 0.526 46 D N 2.114 122.585 120.400 0.118 0.000 3.082 46 D HA -0.129 4.511 4.640 0.000 0.000 0.234 46 D C -0.782 175.573 176.300 0.090 0.000 1.159 46 D CA 0.989 55.035 54.000 0.077 0.000 0.875 46 D CB -0.581 40.249 40.800 0.050 0.000 0.946 46 D HN 0.260 nan 8.370 nan 0.000 0.411 47 V N -1.143 118.827 119.914 0.093 0.000 3.181 47 V HA 0.777 4.897 4.120 0.000 0.000 0.307 47 V C -0.032 176.096 176.094 0.058 0.000 1.310 47 V CA -0.643 61.703 62.300 0.077 0.000 1.067 47 V CB 2.250 34.127 31.823 0.091 0.000 1.081 47 V HN 0.111 nan 8.190 nan 0.000 0.453 48 T N 1.259 115.841 114.554 0.047 0.000 2.809 48 T HA 0.581 4.931 4.350 0.000 0.000 0.296 48 T C -0.449 174.274 174.700 0.038 0.000 1.015 48 T CA -0.221 61.901 62.100 0.037 0.000 0.954 48 T CB 1.078 69.964 68.868 0.029 0.000 0.950 48 T HN 0.700 nan 8.240 nan 0.000 0.450 49 V N 4.480 124.416 119.914 0.038 0.000 2.488 49 V HA 0.158 4.278 4.120 0.000 0.000 0.277 49 V C 1.146 177.258 176.094 0.030 0.000 1.046 49 V CA -0.103 62.220 62.300 0.038 0.000 0.986 49 V CB 1.117 32.963 31.823 0.038 0.000 0.989 49 V HN 0.819 nan 8.190 nan 0.000 0.475 50 E N 2.787 123.005 120.200 0.030 0.000 2.127 50 E HA 0.084 4.434 4.350 0.000 0.000 0.191 50 E C 0.603 177.217 176.600 0.024 0.000 0.964 50 E CA 0.523 56.938 56.400 0.025 0.000 0.832 50 E CB 0.532 30.247 29.700 0.024 0.000 0.790 50 E HN 0.769 nan 8.360 nan 0.000 0.465 51 Q N -0.150 119.666 119.800 0.028 0.000 2.391 51 Q HA 0.427 4.767 4.340 0.000 0.000 0.279 51 Q C -1.885 174.134 176.000 0.032 0.000 1.028 51 Q CA -0.455 55.364 55.803 0.026 0.000 0.836 51 Q CB 2.427 31.178 28.738 0.022 0.000 1.414 51 Q HN -0.136 nan 8.270 nan 0.000 0.397 52 V N 3.221 123.153 119.914 0.029 0.000 2.577 52 V HA 0.521 4.641 4.120 0.000 0.000 0.303 52 V C -0.734 175.376 176.094 0.026 0.000 1.042 52 V CA -0.786 61.535 62.300 0.035 0.000 0.872 52 V CB 1.943 33.787 31.823 0.035 0.000 0.998 52 V HN 0.751 nan 8.190 nan 0.000 0.423 53 N N 2.309 121.024 118.700 0.024 0.000 2.321 53 N HA 0.683 5.423 4.740 0.000 0.000 0.299 53 N C -0.557 174.958 175.510 0.009 0.000 1.048 53 N CA -0.337 52.721 53.050 0.013 0.000 0.836 53 N CB 2.846 41.338 38.487 0.008 0.000 1.269 53 N HN 0.822 nan 8.380 nan 0.000 0.486 54 T N -1.161 113.393 114.554 0.001 0.000 2.930 54 T HA 0.514 4.864 4.350 0.000 0.000 0.290 54 T C -0.638 174.050 174.700 -0.020 0.000 1.052 54 T CA -0.806 61.289 62.100 -0.008 0.000 1.017 54 T CB 2.667 71.532 68.868 -0.004 0.000 1.137 54 T HN 0.496 nan 8.240 nan 0.000 0.511 55 Q N 0.831 120.612 119.800 -0.032 0.000 2.327 55 Q HA 0.250 4.590 4.340 0.000 0.000 0.265 55 Q C -1.778 174.195 176.000 -0.046 0.000 0.993 55 Q CA -0.696 55.084 55.803 -0.038 0.000 0.885 55 Q CB 1.700 30.410 28.738 -0.048 0.000 1.379 55 Q HN 0.724 nan 8.270 nan 0.000 0.408 56 N N 2.615 121.291 118.700 -0.039 0.000 2.420 56 N HA 0.200 4.940 4.740 0.000 0.000 0.249 56 N C -0.831 174.656 175.510 -0.039 0.000 1.033 56 N CA 0.178 53.204 53.050 -0.041 0.000 0.944 56 N CB 1.522 39.986 38.487 -0.037 0.000 1.113 56 N HN 0.520 nan 8.380 nan 0.000 0.502 57 T N 2.159 116.687 114.554 -0.044 0.000 2.868 57 T HA 0.139 4.489 4.350 0.000 0.000 0.292 57 T C 1.748 176.435 174.700 -0.021 0.000 1.028 57 T CA -0.302 61.776 62.100 -0.036 0.000 1.059 57 T CB 0.696 69.535 68.868 -0.048 0.000 0.991 57 T HN 0.245 nan 8.240 nan 0.000 0.531 58 M N 1.896 121.489 119.600 -0.012 0.000 2.696 58 M HA 0.068 4.548 4.480 0.000 0.000 0.220 58 M C 0.195 176.496 176.300 0.003 0.000 1.133 58 M CA 0.503 55.800 55.300 -0.005 0.000 1.016 58 M CB -0.980 31.619 32.600 -0.002 0.000 1.740 58 M HN 0.435 nan 8.290 nan 0.000 0.502 59 D N -0.717 119.686 120.400 0.005 0.000 2.433 59 D HA 0.284 4.925 4.640 0.000 0.000 0.211 59 D C 1.511 177.817 176.300 0.009 0.000 1.114 59 D CA 0.644 54.654 54.000 0.017 0.000 0.837 59 D CB 0.684 41.507 40.800 0.038 0.000 0.984 59 D HN 0.449 nan 8.370 nan 0.000 0.505 60 G N 1.039 109.836 108.800 -0.005 0.000 2.176 60 G HA2 -0.258 3.702 3.960 0.000 0.000 0.253 60 G HA3 -0.258 3.702 3.960 0.000 0.000 0.253 60 G C 0.233 175.119 174.900 -0.023 0.000 0.979 60 G CA 0.058 45.150 45.100 -0.015 0.000 0.641 60 G HN 0.372 nan 8.290 nan 0.000 0.530 61 E N -0.435 119.753 120.200 -0.019 0.000 2.264 61 E HA 0.599 4.949 4.350 0.000 0.000 0.260 61 E C -0.267 176.305 176.600 -0.048 0.000 0.961 61 E CA -0.971 55.411 56.400 -0.029 0.000 0.834 61 E CB 1.654 31.352 29.700 -0.004 0.000 1.230 61 E HN 0.161 nan 8.360 nan 0.000 0.412 62 K N 1.492 121.857 120.400 -0.058 0.000 2.159 62 K HA 0.257 4.577 4.320 0.000 0.000 0.266 62 K C -0.987 175.573 176.600 -0.067 0.000 0.975 62 K CA -0.504 55.747 56.287 -0.060 0.000 0.865 62 K CB 1.177 33.644 32.500 -0.056 0.000 1.087 62 K HN 0.268 nan 8.250 nan 0.000 0.446 63 K N 2.421 122.771 120.400 -0.083 0.000 2.244 63 K HA 0.504 4.824 4.320 0.000 0.000 0.260 63 K C -1.657 174.912 176.600 -0.051 0.000 0.951 63 K CA -0.646 55.573 56.287 -0.113 0.000 0.826 63 K CB 1.738 34.099 32.500 -0.231 0.000 1.108 63 K HN 0.653 nan 8.250 nan 0.000 0.433 64 A N 3.506 126.330 122.820 0.007 0.000 2.318 64 A HA 0.470 4.790 4.320 0.000 0.000 0.317 64 A C -1.085 176.545 177.584 0.075 0.000 1.159 64 A CA -0.724 51.346 52.037 0.055 0.000 0.799 64 A CB 1.370 20.430 19.000 0.100 0.000 1.194 64 A HN 0.457 nan 8.150 nan 0.000 0.479 65 V N 3.858 123.797 119.914 0.042 0.000 2.304 65 V HA 0.269 4.389 4.120 0.000 0.000 0.269 65 V C -0.221 175.909 176.094 0.060 0.000 1.036 65 V CA -0.384 61.935 62.300 0.031 0.000 0.840 65 V CB 0.884 32.709 31.823 0.004 0.000 1.036 65 V HN 0.590 nan 8.190 nan 0.000 0.466 66 V N 5.808 125.783 119.914 0.101 0.000 2.350 66 V HA 0.424 4.544 4.120 0.000 0.000 0.276 66 V C 0.434 176.570 176.094 0.071 0.000 1.028 66 V CA -0.622 61.745 62.300 0.112 0.000 0.860 66 V CB 1.229 33.178 31.823 0.210 0.000 0.990 66 V HN 0.819 nan 8.190 nan 0.000 0.453 67 R N 4.828 125.358 120.500 0.049 0.000 2.297 67 R HA 0.597 4.937 4.340 0.000 0.000 0.308 67 R C -0.823 175.500 176.300 0.038 0.000 1.029 67 R CA -0.515 55.606 56.100 0.035 0.000 0.929 67 R CB 0.729 31.047 30.300 0.029 0.000 1.046 67 R HN 0.679 nan 8.270 nan 0.000 0.461 68 L N 2.475 123.718 121.223 0.033 0.000 2.416 68 L HA 0.351 4.691 4.340 0.000 0.000 0.262 68 L C 0.652 177.539 176.870 0.029 0.000 1.093 68 L CA -0.813 54.047 54.840 0.034 0.000 0.801 68 L CB 1.630 43.707 42.059 0.031 0.000 1.191 68 L HN 0.751 nan 8.230 nan 0.000 0.459 69 S N -0.675 115.042 115.700 0.029 0.000 2.593 69 S HA 0.096 4.566 4.470 0.000 0.000 0.269 69 S C 0.700 175.314 174.600 0.023 0.000 1.334 69 S CA -0.634 57.581 58.200 0.025 0.000 1.015 69 S CB 0.915 64.129 63.200 0.023 0.000 0.912 69 S HN 0.671 nan 8.310 nan 0.000 0.541 70 E N 0.328 120.540 120.200 0.021 0.000 2.267 70 E HA -0.189 4.161 4.350 0.000 0.000 0.197 70 E C 1.040 177.652 176.600 0.020 0.000 0.998 70 E CA 0.941 57.353 56.400 0.020 0.000 0.830 70 E CB -0.124 29.586 29.700 0.017 0.000 0.751 70 E HN 0.662 nan 8.360 nan 0.000 0.491 71 D N 0.986 121.398 120.400 0.020 0.000 2.144 71 D HA -0.082 4.558 4.640 0.000 0.000 0.200 71 D C 0.294 176.608 176.300 0.023 0.000 0.978 71 D CA 0.850 54.862 54.000 0.021 0.000 0.833 71 D CB 0.207 41.020 40.800 0.021 0.000 0.961 71 D HN 0.138 nan 8.370 nan 0.000 0.470 72 D N 0.253 120.668 120.400 0.026 0.000 2.277 72 D HA 0.196 4.836 4.640 0.000 0.000 0.250 72 D C -0.724 175.591 176.300 0.025 0.000 1.032 72 D CA -0.284 53.734 54.000 0.029 0.000 0.947 72 D CB 1.673 42.494 40.800 0.035 0.000 1.159 72 D HN -0.056 nan 8.370 nan 0.000 0.460 73 D N -0.716 119.698 120.400 0.023 0.000 2.471 73 D HA 0.415 5.055 4.640 0.000 0.000 0.245 73 D C 0.610 176.915 176.300 0.008 0.000 1.116 73 D CA -0.636 53.374 54.000 0.017 0.000 0.853 73 D CB 1.424 42.235 40.800 0.019 0.000 1.123 73 D HN 0.286 nan 8.370 nan 0.000 0.540 74 A N 3.426 126.245 122.820 -0.002 0.000 1.892 74 A HA -0.285 4.035 4.320 0.000 0.000 0.218 74 A C 1.850 179.412 177.584 -0.036 0.000 1.188 74 A CA 1.612 53.633 52.037 -0.026 0.000 0.631 74 A CB -0.561 18.417 19.000 -0.036 0.000 0.822 74 A HN 0.767 nan 8.150 nan 0.000 0.447 75 Q N -0.567 119.218 119.800 -0.024 0.000 2.112 75 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 75 Q C 2.019 178.011 176.000 -0.014 0.000 0.987 75 Q CA 1.808 57.595 55.803 -0.026 0.000 0.858 75 Q CB -0.270 28.461 28.738 -0.012 0.000 0.905 75 Q HN 0.792 nan 8.270 nan 0.000 0.420 76 E N 0.047 120.247 120.200 -0.000 0.000 2.072 76 E HA -0.138 4.212 4.350 0.000 0.000 0.191 76 E C 2.165 178.777 176.600 0.020 0.000 0.985 76 E CA 1.272 57.679 56.400 0.012 0.000 0.801 76 E CB 0.043 29.755 29.700 0.020 0.000 0.750 76 E HN 0.133 nan 8.360 nan 0.000 0.452 77 V N 1.526 121.449 119.914 0.016 0.000 2.343 77 V HA -0.275 3.845 4.120 0.000 0.000 0.247 77 V C 2.344 178.447 176.094 0.014 0.000 1.051 77 V CA 1.929 64.248 62.300 0.030 0.000 1.036 77 V CB -0.729 31.091 31.823 -0.005 0.000 0.654 77 V HN 0.309 nan 8.190 nan 0.000 0.451 78 A N 0.717 123.517 122.820 -0.035 0.000 1.930 78 A HA -0.167 4.153 4.320 0.000 0.000 0.217 78 A C 2.512 180.092 177.584 -0.007 0.000 1.175 78 A CA 1.919 53.928 52.037 -0.047 0.000 0.627 78 A CB -0.690 18.255 19.000 -0.092 0.000 0.815 78 A HN 0.685 nan 8.150 nan 0.000 0.443 79 S N 0.729 116.428 115.700 -0.001 0.000 2.447 79 S HA -0.187 4.283 4.470 0.000 0.000 0.233 79 S C 1.748 176.363 174.600 0.026 0.000 1.006 79 S CA 1.076 59.281 58.200 0.007 0.000 0.957 79 S CB -0.457 62.746 63.200 0.005 0.000 0.773 79 S HN 0.784 nan 8.310 nan 0.000 0.507 80 R N 0.716 121.243 120.500 0.046 0.000 2.317 80 R HA 0.376 4.716 4.340 0.000 0.000 0.208 80 R C 0.175 176.522 176.300 0.079 0.000 0.914 80 R CA -0.094 56.042 56.100 0.060 0.000 1.060 80 R CB -0.631 29.711 30.300 0.070 0.000 1.015 80 R HN 0.583 nan 8.270 nan 0.000 0.498 81 I N 0.000 120.623 120.570 0.089 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.365 61.300 0.109 0.000 0.000 81 I CB 0.000 38.123 38.000 0.204 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000