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 2hue_1_C DATA FIRST_RESID 20 DATA SEQUENCE KVLRDNIQGI TKPAIRRLAR RGGVKRISGL IYEETRGVLK VFLENVIRDA DATA SEQUENCE VTYTEHAKRK TVTAMDVVYA LKRQGRTLYG FG 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.602 176.600 0.003 0.000 0.988 20 K CA 0.000 56.289 56.287 0.004 0.000 0.838 20 K CB 0.000 32.502 32.500 0.004 0.000 1.064 21 V N 0.719 120.635 119.914 0.003 0.000 3.177 21 V HA 0.458 4.577 4.120 -0.001 0.000 0.319 21 V C 1.538 177.634 176.094 0.003 0.000 1.125 21 V CA -0.422 61.879 62.300 0.002 0.000 1.029 21 V CB 1.339 33.163 31.823 0.002 0.000 1.119 21 V HN 0.325 nan 8.190 nan 0.000 0.452 22 L N 0.294 121.518 121.223 0.002 0.000 2.013 22 L HA -0.149 4.190 4.340 -0.001 0.000 0.212 22 L C 2.887 179.758 176.870 0.003 0.000 1.073 22 L CA 2.352 57.192 54.840 0.001 0.000 0.753 22 L CB -0.304 41.756 42.059 0.001 0.000 0.890 22 L HN 0.953 nan 8.230 nan 0.000 0.432 23 R N -0.356 120.146 120.500 0.003 0.000 2.105 23 R HA -0.195 4.144 4.340 -0.001 0.000 0.239 23 R C 1.826 178.130 176.300 0.005 0.000 1.135 23 R CA 1.916 58.019 56.100 0.004 0.000 0.967 23 R CB -0.308 29.994 30.300 0.003 0.000 0.861 23 R HN 0.508 nan 8.270 nan 0.000 0.442 24 D N 0.184 120.587 120.400 0.005 0.000 2.218 24 D HA -0.118 4.522 4.640 -0.001 0.000 0.204 24 D C 0.631 176.936 176.300 0.009 0.000 0.976 24 D CA 1.010 55.014 54.000 0.007 0.000 0.853 24 D CB -0.156 40.648 40.800 0.007 0.000 0.939 24 D HN 0.237 nan 8.370 nan 0.000 0.481 25 N N 0.059 118.763 118.700 0.007 0.000 2.235 25 N HA 0.145 4.884 4.740 -0.001 0.000 0.209 25 N C 0.220 175.734 175.510 0.007 0.000 1.122 25 N CA -0.126 52.929 53.050 0.008 0.000 0.845 25 N CB 0.705 39.195 38.487 0.005 0.000 1.004 25 N HN 0.234 nan 8.380 nan 0.000 0.499 26 I N 1.561 122.136 120.570 0.008 0.000 2.618 26 I HA -0.044 4.125 4.170 -0.001 0.000 0.284 26 I C 0.271 176.395 176.117 0.012 0.000 1.146 26 I CA 0.258 61.563 61.300 0.008 0.000 1.425 26 I CB 0.443 38.448 38.000 0.008 0.000 1.383 26 I HN -0.108 nan 8.210 nan 0.000 0.562 27 Q N 4.460 124.266 119.800 0.011 0.000 2.399 27 Q HA 0.409 4.749 4.340 -0.001 0.000 0.276 27 Q C 0.571 176.582 176.000 0.018 0.000 1.098 27 Q CA -0.527 55.285 55.803 0.016 0.000 0.827 27 Q CB 2.000 30.745 28.738 0.012 0.000 1.386 27 Q HN 0.809 nan 8.270 nan 0.000 0.443 28 G N 0.337 109.152 108.800 0.025 0.000 3.062 28 G HA2 0.315 4.275 3.960 -0.001 0.000 0.228 28 G HA3 0.315 4.275 3.960 -0.001 0.000 0.228 28 G C 0.333 175.247 174.900 0.025 0.000 1.094 28 G CA -0.040 45.075 45.100 0.026 0.000 0.782 28 G HN 0.491 nan 8.290 nan 0.000 0.541 29 I N -0.512 120.073 120.570 0.025 0.000 2.619 29 I HA 0.591 4.761 4.170 -0.001 0.000 0.292 29 I C -0.024 176.106 176.117 0.021 0.000 1.100 29 I CA -1.000 60.315 61.300 0.025 0.000 1.043 29 I CB 1.945 39.964 38.000 0.031 0.000 1.239 29 I HN -0.043 nan 8.210 nan 0.000 0.420 30 T N 1.124 115.685 114.554 0.012 0.000 2.847 30 T HA 0.391 4.741 4.350 -0.001 0.000 0.279 30 T C 0.791 175.489 174.700 -0.002 0.000 0.984 30 T CA -0.597 61.498 62.100 -0.009 0.000 0.988 30 T CB 1.748 70.606 68.868 -0.016 0.000 1.040 30 T HN 0.758 nan 8.240 nan 0.000 0.528 31 K N 0.637 120.990 120.400 -0.078 0.000 2.057 31 K HA -0.018 4.302 4.320 -0.001 0.000 0.207 31 K C -0.756 175.865 176.600 0.035 0.000 1.049 31 K CA 1.275 57.481 56.287 -0.135 0.000 0.931 31 K CB -1.200 30.959 32.500 -0.568 0.000 0.714 31 K HN 0.456 nan 8.250 nan 0.000 0.440 32 P HA -0.163 nan 4.420 nan 0.000 0.216 32 P C 1.009 178.339 177.300 0.050 0.000 1.150 32 P CA 1.536 64.656 63.100 0.034 0.000 0.837 32 P CB 0.027 31.731 31.700 0.006 0.000 0.786 33 A N -0.706 122.137 122.820 0.039 0.000 1.902 33 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 33 A C 2.195 179.810 177.584 0.052 0.000 1.181 33 A CA 1.380 53.438 52.037 0.036 0.000 0.623 33 A CB -1.601 17.414 19.000 0.025 0.000 0.818 33 A HN 0.110 nan 8.150 nan 0.000 0.443 34 I N -0.851 119.775 120.570 0.093 0.000 2.179 34 I HA -0.290 3.880 4.170 -0.001 0.000 0.242 34 I C 2.785 178.948 176.117 0.077 0.000 1.088 34 I CA 1.433 62.796 61.300 0.105 0.000 1.357 34 I CB -0.345 37.785 38.000 0.217 0.000 1.051 34 I HN 0.302 nan 8.210 nan 0.000 0.409 35 R N 0.382 120.957 120.500 0.124 0.000 2.096 35 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 35 R C 2.456 178.775 176.300 0.032 0.000 1.127 35 R CA 1.200 57.344 56.100 0.073 0.000 0.968 35 R CB -0.299 30.067 30.300 0.110 0.000 0.861 35 R HN 0.397 nan 8.270 nan 0.000 0.440 36 R N 0.528 121.046 120.500 0.030 0.000 2.073 36 R HA -0.090 4.249 4.340 -0.001 0.000 0.234 36 R C 2.394 178.695 176.300 0.001 0.000 1.134 36 R CA 1.218 57.327 56.100 0.013 0.000 0.952 36 R CB -0.424 29.884 30.300 0.013 0.000 0.850 36 R HN 0.195 nan 8.270 nan 0.000 0.433 37 L N 0.233 121.456 121.223 0.000 0.000 2.046 37 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 37 L C 2.726 179.581 176.870 -0.024 0.000 1.077 37 L CA 1.237 56.067 54.840 -0.015 0.000 0.747 37 L CB -0.581 41.466 42.059 -0.020 0.000 0.896 37 L HN 0.242 nan 8.230 nan 0.000 0.432 38 A N 0.069 122.875 122.820 -0.024 0.000 1.877 38 A HA -0.214 4.106 4.320 -0.001 0.000 0.216 38 A C 2.406 179.973 177.584 -0.029 0.000 1.186 38 A CA 1.547 53.563 52.037 -0.036 0.000 0.620 38 A CB -0.493 18.478 19.000 -0.048 0.000 0.822 38 A HN 0.305 nan 8.150 nan 0.000 0.443 39 R N -1.244 119.245 120.500 -0.018 0.000 2.081 39 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 39 R C 2.440 178.730 176.300 -0.017 0.000 1.131 39 R CA 1.610 57.701 56.100 -0.015 0.000 0.960 39 R CB -0.296 30.000 30.300 -0.007 0.000 0.856 39 R HN 0.448 nan 8.270 nan 0.000 0.436 40 R N 0.546 121.036 120.500 -0.017 0.000 2.127 40 R HA -0.083 4.256 4.340 -0.001 0.000 0.238 40 R C 1.809 178.094 176.300 -0.024 0.000 1.134 40 R CA 1.727 57.816 56.100 -0.018 0.000 0.975 40 R CB -0.720 29.570 30.300 -0.018 0.000 0.865 40 R HN 0.307 nan 8.270 nan 0.000 0.447 41 G N -2.056 106.727 108.800 -0.029 0.000 3.088 41 G HA2 0.243 4.203 3.960 -0.001 0.000 0.212 41 G HA3 0.243 4.203 3.960 -0.001 0.000 0.212 41 G C 0.810 175.691 174.900 -0.031 0.000 1.173 41 G CA 0.269 45.349 45.100 -0.034 0.000 0.779 41 G HN 0.593 nan 8.290 nan 0.000 0.540 42 G N -1.173 107.611 108.800 -0.026 0.000 2.175 42 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.244 42 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.244 42 G C 0.351 175.236 174.900 -0.026 0.000 0.982 42 G CA 0.051 45.136 45.100 -0.024 0.000 0.641 42 G HN 0.643 nan 8.290 nan 0.000 0.527 43 V N 0.403 120.299 119.914 -0.030 0.000 2.740 43 V HA 0.404 4.523 4.120 -0.001 0.000 0.303 43 V C 1.435 177.512 176.094 -0.028 0.000 1.054 43 V CA 1.007 63.287 62.300 -0.034 0.000 1.106 43 V CB 1.569 33.366 31.823 -0.044 0.000 0.957 43 V HN 0.248 nan 8.190 nan 0.000 0.486 44 K N 2.387 122.771 120.400 -0.027 0.000 2.350 44 K HA 0.345 4.664 4.320 -0.001 0.000 0.196 44 K C 0.504 177.090 176.600 -0.023 0.000 1.084 44 K CA 0.693 56.968 56.287 -0.021 0.000 0.967 44 K CB 0.364 32.854 32.500 -0.018 0.000 0.950 44 K HN 0.583 nan 8.250 nan 0.000 0.512 45 R N 0.080 120.562 120.500 -0.030 0.000 2.698 45 R HA 0.532 4.871 4.340 -0.001 0.000 0.275 45 R C -1.075 175.195 176.300 -0.051 0.000 1.001 45 R CA -0.695 55.386 56.100 -0.033 0.000 0.896 45 R CB 2.157 32.443 30.300 -0.025 0.000 1.218 45 R HN 0.040 nan 8.270 nan 0.000 0.462 46 I N -1.978 118.553 120.570 -0.065 0.000 2.647 46 I HA 0.505 4.675 4.170 -0.001 0.000 0.295 46 I C -0.122 175.938 176.117 -0.096 0.000 1.078 46 I CA -0.816 60.421 61.300 -0.105 0.000 1.048 46 I CB 2.272 40.161 38.000 -0.185 0.000 1.239 46 I HN 0.446 nan 8.210 nan 0.000 0.421 47 S N 3.269 118.911 115.700 -0.097 0.000 2.572 47 S HA 0.274 4.744 4.470 -0.001 0.000 0.279 47 S C 1.414 175.948 174.600 -0.110 0.000 1.341 47 S CA 0.370 58.525 58.200 -0.076 0.000 1.043 47 S CB 1.000 64.162 63.200 -0.063 0.000 0.887 47 S HN 0.994 nan 8.310 nan 0.000 0.516 48 G N 3.441 112.220 108.800 -0.035 0.000 2.470 48 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.220 48 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.220 48 G C 1.088 176.012 174.900 0.039 0.000 1.121 48 G CA 0.479 45.600 45.100 0.036 0.000 0.766 48 G HN 0.738 nan 8.290 nan 0.000 0.553 49 L N 0.616 121.834 121.223 -0.010 0.000 2.552 49 L HA 0.095 4.435 4.340 -0.001 0.000 0.227 49 L C 2.270 179.116 176.870 -0.040 0.000 1.146 49 L CA -0.260 54.581 54.840 0.003 0.000 0.858 49 L CB -0.173 41.883 42.059 -0.005 0.000 0.969 49 L HN 0.115 nan 8.230 nan 0.000 0.451 50 I N -0.770 119.709 120.570 -0.153 0.000 2.394 50 I HA -0.254 3.915 4.170 -0.001 0.000 0.251 50 I C 2.387 178.397 176.117 -0.179 0.000 1.136 50 I CA 1.566 62.743 61.300 -0.206 0.000 1.425 50 I CB -0.821 36.989 38.000 -0.316 0.000 1.079 50 I HN 0.231 nan 8.210 nan 0.000 0.425 51 Y N 1.194 121.490 120.300 -0.006 0.000 2.145 51 Y HA -0.243 4.306 4.550 -0.001 0.000 0.286 51 Y C 2.708 178.606 175.900 -0.004 0.000 1.145 51 Y CA 1.615 59.711 58.100 -0.006 0.000 1.148 51 Y CB -0.777 37.680 38.460 -0.004 0.000 0.981 51 Y HN 0.130 nan 8.280 nan 0.000 0.507 52 E N 0.671 120.965 120.200 0.157 0.000 2.106 52 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 52 E C 1.989 178.619 176.600 0.050 0.000 0.984 52 E CA 1.359 57.811 56.400 0.088 0.000 0.806 52 E CB -0.128 29.612 29.700 0.067 0.000 0.750 52 E HN 0.382 nan 8.360 nan 0.000 0.458 53 E N -0.599 119.617 120.200 0.027 0.000 2.051 53 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 53 E C 1.926 178.530 176.600 0.007 0.000 0.991 53 E CA 2.041 58.445 56.400 0.007 0.000 0.799 53 E CB -0.520 29.171 29.700 -0.015 0.000 0.748 53 E HN 0.289 nan 8.360 nan 0.000 0.449 54 T N 0.245 114.801 114.554 0.003 0.000 2.708 54 T HA -0.130 4.219 4.350 -0.001 0.000 0.266 54 T C 1.834 176.547 174.700 0.021 0.000 1.037 54 T CA 1.469 63.569 62.100 0.000 0.000 1.146 54 T CB -0.232 68.633 68.868 -0.004 0.000 0.865 54 T HN 0.159 nan 8.240 nan 0.000 0.435 55 R N 0.474 121.000 120.500 0.043 0.000 2.091 55 R HA -0.059 4.281 4.340 -0.001 0.000 0.238 55 R C 2.886 179.211 176.300 0.041 0.000 1.136 55 R CA 1.399 57.527 56.100 0.046 0.000 0.959 55 R CB -0.769 29.563 30.300 0.054 0.000 0.856 55 R HN 0.454 nan 8.270 nan 0.000 0.437 56 G N 0.242 109.064 108.800 0.035 0.000 2.418 56 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.217 56 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.217 56 G C 1.443 176.367 174.900 0.040 0.000 1.158 56 G CA 0.792 45.913 45.100 0.034 0.000 0.771 56 G HN 0.150 nan 8.290 nan 0.000 0.545 57 V N 0.638 120.572 119.914 0.033 0.000 2.427 57 V HA -0.095 4.025 4.120 -0.001 0.000 0.248 57 V C 2.646 178.782 176.094 0.070 0.000 1.051 57 V CA 1.499 63.823 62.300 0.039 0.000 1.048 57 V CB -0.345 31.483 31.823 0.009 0.000 0.666 57 V HN 0.352 nan 8.190 nan 0.000 0.456 58 L N 0.647 121.903 121.223 0.055 0.000 2.083 58 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 58 L C 2.407 179.366 176.870 0.148 0.000 1.083 58 L CA 2.245 57.139 54.840 0.091 0.000 0.752 58 L CB -0.795 41.296 42.059 0.054 0.000 0.899 58 L HN 0.313 nan 8.230 nan 0.000 0.433 59 K N -0.968 119.488 120.400 0.094 0.000 2.009 59 K HA -0.163 4.157 4.320 -0.001 0.000 0.210 59 K C 1.884 178.534 176.600 0.082 0.000 1.049 59 K CA 2.170 58.503 56.287 0.077 0.000 0.929 59 K CB -0.287 32.243 32.500 0.050 0.000 0.714 59 K HN 0.255 nan 8.250 nan 0.000 0.440 60 V N 1.154 121.120 119.914 0.086 0.000 2.287 60 V HA -0.240 3.880 4.120 -0.001 0.000 0.248 60 V C 2.125 178.278 176.094 0.098 0.000 1.053 60 V CA 2.076 64.420 62.300 0.073 0.000 1.027 60 V CB -0.673 31.192 31.823 0.069 0.000 0.646 60 V HN 0.390 nan 8.190 nan 0.000 0.447 61 F N 0.379 120.327 119.950 -0.002 0.000 2.095 61 F HA -0.220 4.307 4.527 -0.001 0.000 0.298 61 F C 2.062 177.861 175.800 -0.002 0.000 1.104 61 F CA 1.859 59.858 58.000 -0.003 0.000 1.232 61 F CB -0.284 38.715 39.000 -0.002 0.000 0.987 61 F HN 0.028 nan 8.300 nan 0.000 0.475 62 L N -0.068 121.199 121.223 0.074 0.000 2.056 62 L HA -0.180 4.159 4.340 -0.001 0.000 0.207 62 L C 2.410 179.223 176.870 -0.094 0.000 1.078 62 L CA 1.582 56.396 54.840 -0.043 0.000 0.749 62 L CB -0.790 41.315 42.059 0.076 0.000 0.901 62 L HN 0.183 nan 8.230 nan 0.000 0.433 63 E N 0.056 120.229 120.200 -0.045 0.000 2.085 63 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 63 E C 1.952 178.499 176.600 -0.089 0.000 0.994 63 E CA 1.230 57.600 56.400 -0.050 0.000 0.801 63 E CB -0.075 29.613 29.700 -0.021 0.000 0.743 63 E HN 0.452 nan 8.360 nan 0.000 0.453 64 N N 0.343 118.973 118.700 -0.116 0.000 2.084 64 N HA -0.132 4.608 4.740 -0.001 0.000 0.190 64 N C 1.965 177.362 175.510 -0.187 0.000 1.030 64 N CA 0.977 53.945 53.050 -0.137 0.000 0.849 64 N CB -0.457 37.951 38.487 -0.131 0.000 1.012 64 N HN 0.008 nan 8.380 nan 0.000 0.423 65 V N 1.651 121.388 119.914 -0.295 0.000 2.307 65 V HA -0.131 3.988 4.120 -0.001 0.000 0.245 65 V C 2.275 178.270 176.094 -0.165 0.000 1.045 65 V CA 1.163 63.296 62.300 -0.279 0.000 1.024 65 V CB -0.394 31.160 31.823 -0.450 0.000 0.651 65 V HN 0.212 nan 8.190 nan 0.000 0.449 66 I N -0.285 120.200 120.570 -0.141 0.000 2.315 66 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 66 I C 2.732 178.791 176.117 -0.097 0.000 1.117 66 I CA 1.479 62.725 61.300 -0.089 0.000 1.404 66 I CB -0.420 37.544 38.000 -0.060 0.000 1.071 66 I HN 0.235 nan 8.210 nan 0.000 0.419 67 R N 1.055 121.490 120.500 -0.107 0.000 2.091 67 R HA -0.219 4.121 4.340 -0.001 0.000 0.238 67 R C 1.748 177.942 176.300 -0.176 0.000 1.136 67 R CA 2.181 58.214 56.100 -0.111 0.000 0.959 67 R CB -0.169 30.075 30.300 -0.093 0.000 0.856 67 R HN 0.290 nan 8.270 nan 0.000 0.437 68 D N 0.135 120.406 120.400 -0.215 0.000 2.123 68 D HA -0.067 4.572 4.640 -0.001 0.000 0.200 68 D C 1.783 177.722 176.300 -0.601 0.000 0.976 68 D CA 1.435 55.188 54.000 -0.411 0.000 0.831 68 D CB -0.341 40.319 40.800 -0.233 0.000 0.974 68 D HN 0.373 nan 8.370 nan 0.000 0.469 69 A N 0.690 123.378 122.820 -0.221 0.000 1.908 69 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 69 A C 2.505 180.044 177.584 -0.076 0.000 1.181 69 A CA 1.448 53.459 52.037 -0.042 0.000 0.627 69 A CB -0.840 18.173 19.000 0.022 0.000 0.818 69 A HN 0.155 nan 8.150 nan 0.000 0.445 70 V N -0.367 119.483 119.914 -0.106 0.000 2.343 70 V HA -0.223 3.896 4.120 -0.001 0.000 0.247 70 V C 2.728 178.782 176.094 -0.066 0.000 1.051 70 V CA 2.419 64.682 62.300 -0.061 0.000 1.036 70 V CB -1.252 30.539 31.823 -0.053 0.000 0.654 70 V HN 0.620 nan 8.190 nan 0.000 0.451 71 T N -0.655 113.795 114.554 -0.173 0.000 2.720 71 T HA -0.238 4.111 4.350 -0.001 0.000 0.268 71 T C 1.691 176.424 174.700 0.056 0.000 1.037 71 T CA 2.111 64.149 62.100 -0.105 0.000 1.144 71 T CB -0.417 68.284 68.868 -0.278 0.000 0.864 71 T HN 0.594 nan 8.240 nan 0.000 0.444 72 Y N 1.072 121.422 120.300 0.084 0.000 2.263 72 Y HA -0.103 4.446 4.550 -0.001 0.000 0.292 72 Y C 3.081 179.027 175.900 0.077 0.000 1.130 72 Y CA 0.555 58.690 58.100 0.058 0.000 1.179 72 Y CB -0.643 37.830 38.460 0.023 0.000 0.998 72 Y HN 0.144 nan 8.280 nan 0.000 0.532 73 T N -0.009 114.654 114.554 0.183 0.000 2.746 73 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 73 T C 1.519 176.272 174.700 0.088 0.000 1.039 73 T CA 1.557 63.724 62.100 0.112 0.000 1.142 73 T CB -0.234 68.673 68.868 0.065 0.000 0.866 73 T HN 0.408 nan 8.240 nan 0.000 0.444 74 E N 0.081 120.328 120.200 0.080 0.000 2.077 74 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 74 E C 2.124 178.720 176.600 -0.007 0.000 0.989 74 E CA 1.072 57.482 56.400 0.017 0.000 0.800 74 E CB -0.141 29.547 29.700 -0.020 0.000 0.746 74 E HN 0.602 nan 8.360 nan 0.000 0.452 75 H N -0.390 118.704 119.070 0.039 0.000 2.462 75 H HA 0.060 4.615 4.556 -0.001 0.000 0.292 75 H C 1.557 176.902 175.328 0.029 0.000 1.049 75 H CA 1.127 57.198 56.048 0.039 0.000 1.334 75 H CB 0.123 29.922 29.762 0.062 0.000 1.404 75 H HN 0.134 nan 8.280 nan 0.000 0.544 76 A N 0.266 123.168 122.820 0.137 0.000 2.238 76 A HA 0.043 4.362 4.320 -0.001 0.000 0.208 76 A C 0.585 178.192 177.584 0.039 0.000 1.177 76 A CA 0.067 52.149 52.037 0.075 0.000 0.804 76 A CB 0.033 19.073 19.000 0.068 0.000 0.823 76 A HN 0.207 nan 8.150 nan 0.000 0.482 77 K N -0.649 119.765 120.400 0.023 0.000 3.129 77 K HA -0.161 4.158 4.320 -0.001 0.000 0.273 77 K C -0.208 176.395 176.600 0.005 0.000 1.123 77 K CA 0.902 57.189 56.287 -0.000 0.000 0.800 77 K CB -1.527 30.970 32.500 -0.005 0.000 1.238 77 K HN 0.724 nan 8.250 nan 0.000 0.492 78 R N 0.085 120.595 120.500 0.015 0.000 2.758 78 R HA 0.331 4.670 4.340 -0.001 0.000 0.265 78 R C 1.223 177.530 176.300 0.012 0.000 1.016 78 R CA -0.612 55.498 56.100 0.016 0.000 1.040 78 R CB 0.889 31.206 30.300 0.027 0.000 1.152 78 R HN -0.008 nan 8.270 nan 0.000 0.503 79 K N -0.175 120.231 120.400 0.010 0.000 2.380 79 K HA 0.142 4.462 4.320 -0.001 0.000 0.198 79 K C -0.307 176.300 176.600 0.011 0.000 1.070 79 K CA 0.367 56.658 56.287 0.007 0.000 1.040 79 K CB 1.212 33.713 32.500 0.003 0.000 0.903 79 K HN 0.417 nan 8.250 nan 0.000 0.549 80 T N 1.721 116.284 114.554 0.016 0.000 2.758 80 T HA 0.260 4.609 4.350 -0.001 0.000 0.285 80 T C -0.251 174.465 174.700 0.027 0.000 0.981 80 T CA -0.489 61.622 62.100 0.018 0.000 0.965 80 T CB 1.975 70.853 68.868 0.017 0.000 0.927 80 T HN -0.245 nan 8.240 nan 0.000 0.448 81 V N 4.912 124.842 119.914 0.028 0.000 2.530 81 V HA 0.390 4.510 4.120 -0.001 0.000 0.282 81 V C 1.062 177.181 176.094 0.040 0.000 1.048 81 V CA -0.581 61.742 62.300 0.039 0.000 0.997 81 V CB 0.836 32.679 31.823 0.034 0.000 0.987 81 V HN 1.081 nan 8.190 nan 0.000 0.477 82 T N 1.891 116.476 114.554 0.051 0.000 2.952 82 T HA 0.636 4.985 4.350 -0.001 0.000 0.286 82 T C 1.207 175.938 174.700 0.053 0.000 1.024 82 T CA -0.081 62.046 62.100 0.045 0.000 1.029 82 T CB 1.875 70.767 68.868 0.040 0.000 1.094 82 T HN 0.690 nan 8.240 nan 0.000 0.515 83 A N 1.317 124.164 122.820 0.044 0.000 1.940 83 A HA -0.061 4.258 4.320 -0.001 0.000 0.219 83 A C 2.315 179.933 177.584 0.058 0.000 1.176 83 A CA 1.894 53.959 52.037 0.048 0.000 0.631 83 A CB -1.039 17.984 19.000 0.038 0.000 0.814 83 A HN 0.963 nan 8.150 nan 0.000 0.446 84 M N -0.302 119.328 119.600 0.050 0.000 2.080 84 M HA -0.219 4.261 4.480 -0.001 0.000 0.260 84 M C 1.309 177.660 176.300 0.084 0.000 1.068 84 M CA 2.363 57.693 55.300 0.049 0.000 1.109 84 M CB -0.428 32.185 32.600 0.021 0.000 1.342 84 M HN 0.402 nan 8.290 nan 0.000 0.405 85 D N -0.385 120.081 120.400 0.109 0.000 2.117 85 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 85 D C 2.034 178.478 176.300 0.240 0.000 0.987 85 D CA 1.460 55.589 54.000 0.215 0.000 0.829 85 D CB -0.466 40.465 40.800 0.218 0.000 0.961 85 D HN 0.301 nan 8.370 nan 0.000 0.460 86 V N 0.949 120.948 119.914 0.141 0.000 2.358 86 V HA -0.179 3.941 4.120 -0.001 0.000 0.246 86 V C 2.725 178.877 176.094 0.097 0.000 1.047 86 V CA 0.880 63.241 62.300 0.102 0.000 1.035 86 V CB -0.359 31.504 31.823 0.066 0.000 0.658 86 V HN 0.035 nan 8.190 nan 0.000 0.452 87 V N -0.844 119.127 119.914 0.095 0.000 2.287 87 V HA -0.328 3.792 4.120 -0.001 0.000 0.248 87 V C 2.188 178.333 176.094 0.085 0.000 1.053 87 V CA 2.603 64.949 62.300 0.078 0.000 1.027 87 V CB -0.762 31.103 31.823 0.071 0.000 0.646 87 V HN 0.663 nan 8.190 nan 0.000 0.447 88 Y N 1.061 121.364 120.300 0.005 0.000 2.181 88 Y HA -0.182 4.367 4.550 -0.001 0.000 0.288 88 Y C 2.402 178.336 175.900 0.055 0.000 1.146 88 Y CA 1.549 59.633 58.100 -0.026 0.000 1.164 88 Y CB -0.369 37.986 38.460 -0.175 0.000 0.982 88 Y HN 0.167 nan 8.280 nan 0.000 0.515 89 A N 0.114 123.042 122.820 0.181 0.000 1.972 89 A HA -0.170 4.150 4.320 -0.001 0.000 0.219 89 A C 2.101 179.643 177.584 -0.070 0.000 1.169 89 A CA 1.713 53.823 52.037 0.121 0.000 0.635 89 A CB -1.101 17.979 19.000 0.132 0.000 0.810 89 A HN 0.565 nan 8.150 nan 0.000 0.446 90 L N -1.042 120.146 121.223 -0.059 0.000 2.465 90 L HA -0.097 4.242 4.340 -0.001 0.000 0.224 90 L C 2.177 179.003 176.870 -0.073 0.000 1.145 90 L CA 0.874 55.682 54.840 -0.054 0.000 0.834 90 L CB -0.226 41.843 42.059 0.018 0.000 0.944 90 L HN 0.348 nan 8.230 nan 0.000 0.451 91 K N -0.164 120.133 120.400 -0.172 0.000 2.288 91 K HA -0.123 4.196 4.320 -0.001 0.000 0.201 91 K C 2.111 178.614 176.600 -0.162 0.000 1.048 91 K CA 0.475 56.647 56.287 -0.192 0.000 0.956 91 K CB -0.029 32.268 32.500 -0.339 0.000 0.746 91 K HN 0.172 nan 8.250 nan 0.000 0.461 92 R N 1.982 122.381 120.500 -0.168 0.000 2.120 92 R HA -0.177 4.162 4.340 -0.001 0.000 0.234 92 R C 2.178 178.447 176.300 -0.051 0.000 1.123 92 R CA 1.592 57.628 56.100 -0.107 0.000 0.975 92 R CB 0.006 30.253 30.300 -0.088 0.000 0.866 92 R HN 0.321 nan 8.270 nan 0.000 0.446 93 Q N -0.333 119.451 119.800 -0.026 0.000 2.437 93 Q HA 0.048 4.387 4.340 -0.001 0.000 0.210 93 Q C 0.707 176.717 176.000 0.018 0.000 0.972 93 Q CA 0.628 56.447 55.803 0.026 0.000 0.903 93 Q CB 0.004 28.807 28.738 0.107 0.000 0.967 93 Q HN 0.340 nan 8.270 nan 0.000 0.486 94 G N 1.140 109.935 108.800 -0.007 0.000 2.741 94 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.222 94 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.222 94 G C -1.122 173.778 174.900 -0.001 0.000 1.364 94 G CA -0.331 44.765 45.100 -0.008 0.000 0.866 94 G HN 0.349 nan 8.290 nan 0.000 0.555 95 R N -0.004 120.494 120.500 -0.004 0.000 2.409 95 R HA 0.574 4.914 4.340 -0.001 0.000 0.313 95 R C -0.760 175.533 176.300 -0.012 0.000 0.953 95 R CA -0.571 55.526 56.100 -0.005 0.000 0.849 95 R CB 1.793 32.089 30.300 -0.007 0.000 1.171 95 R HN 0.528 nan 8.270 nan 0.000 0.458 96 T N 5.220 119.764 114.554 -0.017 0.000 2.771 96 T HA 0.459 4.808 4.350 -0.001 0.000 0.281 96 T C -0.122 174.551 174.700 -0.044 0.000 0.982 96 T CA -0.718 61.364 62.100 -0.031 0.000 0.978 96 T CB 0.881 69.731 68.868 -0.030 0.000 0.930 96 T HN 0.312 nan 8.240 nan 0.000 0.447 97 L N -0.441 120.744 121.223 -0.065 0.000 2.301 97 L HA 0.834 5.173 4.340 -0.001 0.000 0.249 97 L C -0.637 176.162 176.870 -0.118 0.000 1.069 97 L CA -1.686 53.108 54.840 -0.076 0.000 0.865 97 L CB 0.153 42.174 42.059 -0.063 0.000 1.467 97 L HN 0.747 nan 8.230 nan 0.000 0.419 98 Y N -1.018 119.212 120.300 -0.115 0.000 2.326 98 Y HA 0.664 5.213 4.550 -0.001 0.000 0.337 98 Y C 0.988 176.765 175.900 -0.205 0.000 1.023 98 Y CA -0.320 57.691 58.100 -0.149 0.000 1.143 98 Y CB 0.238 38.640 38.460 -0.097 0.000 1.183 98 Y HN 1.682 nan 8.280 nan 0.000 0.485 99 G N 0.646 109.225 108.800 -0.369 0.000 2.760 99 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.246 99 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.246 99 G C -0.353 174.181 174.900 -0.610 0.000 1.359 99 G CA 0.079 44.880 45.100 -0.499 0.000 0.861 99 G HN 1.406 nan 8.290 nan 0.000 0.541 100 F N 1.975 121.924 119.950 -0.001 0.000 2.647 100 F HA 0.466 4.993 4.527 -0.000 0.000 0.300 100 F C 1.942 177.741 175.800 -0.001 0.000 1.106 100 F CA 0.058 58.057 58.000 -0.001 0.000 1.313 100 F CB 0.181 39.181 39.000 -0.001 0.000 1.007 100 F HN 0.746 nan 8.300 nan 0.000 0.536 101 G N 0.000 108.856 108.800 0.094 0.000 5.446 101 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 101 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 101 G CA 0.000 45.139 45.100 0.065 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925