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 2vql_1_C DATA FIRST_RESID 13 DATA SEQUENCE LSPQYNWVAc GILEGGLKAA GVLEEGQYNR ELAEAIAAKG EGFWTTQFPQ DATA SEQUENCE IGDWNEDQAA ALADRAQTcG LVKADT 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 13 L HA 0.000 nan 4.340 nan 0.000 0.000 13 L C 0.000 176.874 176.870 0.006 0.000 0.000 13 L CA 0.000 54.846 54.840 0.010 0.000 0.000 13 L CB 0.000 42.068 42.059 0.015 0.000 0.000 14 S N 0.302 116.007 115.700 0.008 0.000 2.775 14 S HA 0.569 5.042 4.470 0.004 0.000 0.277 14 S C -2.661 171.938 174.600 -0.003 0.000 1.156 14 S CA -0.840 57.360 58.200 -0.001 0.000 1.081 14 S CB 1.023 64.223 63.200 -0.001 0.000 1.054 14 S HN 0.263 nan 8.310 nan 0.000 0.482 15 P HA 0.091 nan 4.420 nan 0.000 0.248 15 P C 0.344 177.601 177.300 -0.072 0.000 1.550 15 P CA 0.287 63.361 63.100 -0.042 0.000 1.252 15 P CB 0.056 31.712 31.700 -0.073 0.000 1.869 16 Q N 0.815 120.594 119.800 -0.034 0.000 2.339 16 Q HA -0.009 4.334 4.340 0.004 0.000 0.205 16 Q C -0.468 175.346 176.000 -0.311 0.000 0.925 16 Q CA 0.689 56.424 55.803 -0.113 0.000 0.898 16 Q CB 0.274 29.029 28.738 0.027 0.000 1.013 16 Q HN 0.380 nan 8.270 nan 0.000 0.504 17 Y N 1.232 121.496 120.300 -0.061 0.000 2.327 17 Y HA 0.243 4.795 4.550 0.004 0.000 0.325 17 Y C -0.455 175.400 175.900 -0.075 0.000 0.999 17 Y CA -1.098 56.966 58.100 -0.060 0.000 1.195 17 Y CB 1.064 39.504 38.460 -0.034 0.000 1.132 17 Y HN 0.213 nan 8.280 nan 0.000 0.455 18 N N -0.288 118.391 118.700 -0.035 0.000 3.201 18 N HA 0.269 5.012 4.740 0.004 0.000 0.344 18 N C 0.548 176.044 175.510 -0.023 0.000 1.465 18 N CA -0.903 52.085 53.050 -0.103 0.000 0.731 18 N CB 0.157 38.413 38.487 -0.383 0.000 1.677 18 N HN 0.494 nan 8.380 nan 0.000 0.631 19 W N -0.437 120.883 121.300 0.034 0.000 2.325 19 W HA -0.065 4.597 4.660 0.004 0.000 0.299 19 W C 0.898 177.433 176.519 0.027 0.000 1.215 19 W CA 1.272 58.634 57.345 0.029 0.000 1.244 19 W CB -1.434 28.036 29.460 0.017 0.000 1.140 19 W HN 0.164 nan 8.180 nan 0.000 0.523 20 V N 2.149 122.068 119.914 0.008 0.000 2.221 20 V HA -0.236 3.886 4.120 0.004 0.000 0.242 20 V C 2.846 178.959 176.094 0.031 0.000 1.041 20 V CA 2.835 65.171 62.300 0.058 0.000 0.995 20 V CB -1.863 29.913 31.823 -0.080 0.000 0.635 20 V HN 0.379 nan 8.190 nan 0.000 0.448 21 A N -0.875 121.916 122.820 -0.049 0.000 1.948 21 A HA -0.297 4.026 4.320 0.004 0.000 0.220 21 A C 2.339 180.003 177.584 0.132 0.000 1.177 21 A CA 2.470 54.489 52.037 -0.029 0.000 0.636 21 A CB -1.264 17.605 19.000 -0.219 0.000 0.815 21 A HN 0.622 nan 8.150 nan 0.000 0.449 22 c N -1.251 117.455 118.600 0.177 0.000 2.429 22 c HA 0.017 4.590 4.570 0.004 0.000 0.277 22 c C 3.024 177.187 174.090 0.121 0.000 1.262 22 c CA 0.612 57.051 56.329 0.182 0.000 1.733 22 c CB -1.630 40.971 42.510 0.152 0.000 2.010 22 c HN 0.720 nan 8.230 nan 0.000 0.483 23 G N 1.094 109.962 108.800 0.113 0.000 2.446 23 G HA2 -0.165 3.798 3.960 0.004 0.000 0.217 23 G HA3 -0.165 3.798 3.960 0.004 0.000 0.217 23 G C 1.407 176.351 174.900 0.073 0.000 1.168 23 G CA 1.000 46.154 45.100 0.090 0.000 0.771 23 G HN 0.449 nan 8.290 nan 0.000 0.551 24 I N 0.590 121.204 120.570 0.072 0.000 2.113 24 I HA -0.200 3.972 4.170 0.004 0.000 0.242 24 I C 2.702 178.858 176.117 0.064 0.000 1.064 24 I CA 1.243 62.577 61.300 0.058 0.000 1.320 24 I CB -1.149 36.877 38.000 0.044 0.000 1.028 24 I HN 0.195 nan 8.210 nan 0.000 0.406 25 L N 1.083 122.361 121.223 0.091 0.000 2.012 25 L HA -0.223 4.119 4.340 0.004 0.000 0.210 25 L C 2.600 179.500 176.870 0.050 0.000 1.073 25 L CA 2.007 56.898 54.840 0.085 0.000 0.748 25 L CB -0.818 41.311 42.059 0.117 0.000 0.891 25 L HN 0.254 nan 8.230 nan 0.000 0.431 26 E N -0.822 119.406 120.200 0.048 0.000 2.086 26 E HA -0.245 4.108 4.350 0.004 0.000 0.200 26 E C 2.075 178.692 176.600 0.028 0.000 1.012 26 E CA 1.427 57.846 56.400 0.031 0.000 0.812 26 E CB -0.620 29.100 29.700 0.033 0.000 0.743 26 E HN 0.648 nan 8.360 nan 0.000 0.453 27 G N 0.180 109.000 108.800 0.034 0.000 2.553 27 G HA2 -0.329 3.634 3.960 0.004 0.000 0.218 27 G HA3 -0.329 3.634 3.960 0.004 0.000 0.218 27 G C 1.573 176.489 174.900 0.027 0.000 1.195 27 G CA 1.045 46.162 45.100 0.030 0.000 0.779 27 G HN 0.474 nan 8.290 nan 0.000 0.577 28 G N 0.501 109.319 108.800 0.031 0.000 2.450 28 G HA2 -0.116 3.846 3.960 0.004 0.000 0.220 28 G HA3 -0.116 3.846 3.960 0.004 0.000 0.220 28 G C 1.825 176.740 174.900 0.024 0.000 1.130 28 G CA 0.913 46.030 45.100 0.029 0.000 0.760 28 G HN 0.447 nan 8.290 nan 0.000 0.557 29 L N -0.378 120.857 121.223 0.020 0.000 2.131 29 L HA 0.070 4.412 4.340 0.004 0.000 0.206 29 L C 2.891 179.768 176.870 0.013 0.000 1.087 29 L CA 0.894 55.742 54.840 0.014 0.000 0.767 29 L CB -0.238 41.825 42.059 0.007 0.000 0.917 29 L HN 0.101 nan 8.230 nan 0.000 0.441 30 K N 0.354 120.762 120.400 0.013 0.000 2.057 30 K HA -0.096 4.227 4.320 0.004 0.000 0.206 30 K C 2.283 178.891 176.600 0.014 0.000 1.050 30 K CA 1.273 57.567 56.287 0.012 0.000 0.935 30 K CB -0.226 32.281 32.500 0.012 0.000 0.715 30 K HN 0.262 nan 8.250 nan 0.000 0.439 31 A N 1.647 124.477 122.820 0.017 0.000 1.877 31 A HA -0.125 4.197 4.320 0.004 0.000 0.216 31 A C 2.329 179.925 177.584 0.019 0.000 1.186 31 A CA 1.948 53.996 52.037 0.018 0.000 0.620 31 A CB -0.622 18.391 19.000 0.021 0.000 0.822 31 A HN 0.335 nan 8.150 nan 0.000 0.443 32 A N -1.959 120.874 122.820 0.021 0.000 2.168 32 A HA 0.364 4.686 4.320 0.004 0.000 0.215 32 A C 1.964 179.560 177.584 0.020 0.000 1.152 32 A CA 1.384 53.434 52.037 0.023 0.000 0.716 32 A CB -1.023 17.992 19.000 0.025 0.000 0.794 32 A HN 1.983 nan 8.150 nan 0.000 0.465 33 G N -1.395 107.414 108.800 0.016 0.000 2.148 33 G HA2 -0.294 3.669 3.960 0.004 0.000 0.254 33 G HA3 -0.294 3.669 3.960 0.004 0.000 0.254 33 G C 1.046 175.953 174.900 0.012 0.000 0.981 33 G CA 1.064 46.172 45.100 0.013 0.000 0.670 33 G HN 1.480 nan 8.290 nan 0.000 0.528 34 V N -2.899 117.022 119.914 0.012 0.000 2.878 34 V HA 0.550 4.673 4.120 0.004 0.000 0.250 34 V C 1.350 177.447 176.094 0.005 0.000 1.075 34 V CA 1.069 63.375 62.300 0.010 0.000 1.096 34 V CB -0.079 31.750 31.823 0.010 0.000 0.724 34 V HN 0.584 nan 8.190 nan 0.000 0.467 35 L N 1.582 122.806 121.223 0.002 0.000 2.312 35 L HA 0.590 4.933 4.340 0.004 0.000 0.281 35 L C -0.072 176.795 176.870 -0.006 0.000 1.070 35 L CA 0.006 54.843 54.840 -0.004 0.000 0.805 35 L CB 0.828 42.883 42.059 -0.005 0.000 1.174 35 L HN 0.398 nan 8.230 nan 0.000 0.434 36 E N 1.407 121.599 120.200 -0.013 0.000 2.440 36 E HA 0.318 4.670 4.350 0.004 0.000 0.263 36 E C -1.374 175.208 176.600 -0.030 0.000 0.938 36 E CA -0.995 55.395 56.400 -0.016 0.000 0.831 36 E CB 1.365 31.059 29.700 -0.011 0.000 1.456 36 E HN 0.482 nan 8.360 nan 0.000 0.427 37 E N -0.014 120.167 120.200 -0.032 0.000 2.259 37 E HA 0.269 4.621 4.350 0.004 0.000 0.281 37 E C -0.146 176.410 176.600 -0.072 0.000 1.037 37 E CA 0.500 56.874 56.400 -0.043 0.000 0.854 37 E CB 0.671 30.352 29.700 -0.032 0.000 1.051 37 E HN 0.660 nan 8.360 nan 0.000 0.409 38 G N 4.591 113.334 108.800 -0.095 0.000 2.369 38 G HA2 -0.313 3.650 3.960 0.004 0.000 0.286 38 G HA3 -0.313 3.650 3.960 0.004 0.000 0.286 38 G C -0.073 174.678 174.900 -0.247 0.000 0.938 38 G CA 1.104 46.107 45.100 -0.162 0.000 1.271 38 G HN 0.650 nan 8.290 nan 0.000 0.488 39 Q N -0.663 119.007 119.800 -0.216 0.000 2.240 39 Q HA 0.761 5.103 4.340 0.004 0.000 0.260 39 Q C -0.592 175.233 176.000 -0.292 0.000 1.018 39 Q CA -1.268 54.403 55.803 -0.219 0.000 0.898 39 Q CB 1.401 30.101 28.738 -0.063 0.000 1.301 39 Q HN 0.314 nan 8.270 nan 0.000 0.469 40 Y N 0.726 121.020 120.300 -0.010 0.000 2.352 40 Y HA 0.109 4.661 4.550 0.004 0.000 0.326 40 Y C 1.519 177.410 175.900 -0.016 0.000 1.166 40 Y CA -0.589 57.503 58.100 -0.013 0.000 1.182 40 Y CB 0.837 39.290 38.460 -0.011 0.000 1.216 40 Y HN 0.840 nan 8.280 nan 0.000 0.474 41 N N 2.102 120.888 118.700 0.145 0.000 2.106 41 N HA -0.340 4.402 4.740 0.004 0.000 0.200 41 N C 2.051 177.592 175.510 0.051 0.000 1.014 41 N CA 2.316 55.404 53.050 0.064 0.000 0.891 41 N CB -0.164 38.351 38.487 0.047 0.000 1.069 41 N HN 0.848 nan 8.380 nan 0.000 0.490 42 R N 0.855 121.393 120.500 0.064 0.000 2.112 42 R HA -0.160 4.183 4.340 0.004 0.000 0.242 42 R C 2.065 178.389 176.300 0.040 0.000 1.137 42 R CA 2.007 58.129 56.100 0.036 0.000 0.944 42 R CB -0.373 29.940 30.300 0.022 0.000 0.857 42 R HN 0.427 nan 8.270 nan 0.000 0.435 43 E N 0.281 120.524 120.200 0.071 0.000 2.058 43 E HA -0.233 4.119 4.350 0.004 0.000 0.194 43 E C 2.047 178.667 176.600 0.033 0.000 0.997 43 E CA 1.477 57.912 56.400 0.058 0.000 0.801 43 E CB -0.198 29.554 29.700 0.087 0.000 0.746 43 E HN 0.256 nan 8.360 nan 0.000 0.450 44 L N 1.000 122.239 121.223 0.027 0.000 1.994 44 L HA -0.123 4.219 4.340 0.004 0.000 0.208 44 L C 2.257 179.127 176.870 0.001 0.000 1.071 44 L CA 2.196 57.040 54.840 0.008 0.000 0.745 44 L CB -0.815 41.242 42.059 -0.002 0.000 0.892 44 L HN 0.038 nan 8.230 nan 0.000 0.431 45 A N -0.877 121.941 122.820 -0.003 0.000 1.917 45 A HA -0.258 4.065 4.320 0.004 0.000 0.219 45 A C 2.197 179.777 177.584 -0.008 0.000 1.182 45 A CA 2.035 54.063 52.037 -0.015 0.000 0.633 45 A CB -0.714 18.274 19.000 -0.020 0.000 0.819 45 A HN 0.655 nan 8.150 nan 0.000 0.448 46 E N -0.661 119.541 120.200 0.003 0.000 2.150 46 E HA -0.075 4.277 4.350 0.004 0.000 0.193 46 E C 2.303 178.909 176.600 0.011 0.000 0.985 46 E CA 0.827 57.232 56.400 0.008 0.000 0.814 46 E CB -0.203 29.504 29.700 0.012 0.000 0.752 46 E HN 0.645 nan 8.360 nan 0.000 0.466 47 A N 1.218 124.045 122.820 0.011 0.000 1.898 47 A HA -0.097 4.226 4.320 0.004 0.000 0.214 47 A C 2.144 179.736 177.584 0.013 0.000 1.183 47 A CA 0.630 52.675 52.037 0.013 0.000 0.622 47 A CB -0.478 18.530 19.000 0.013 0.000 0.824 47 A HN 0.096 nan 8.150 nan 0.000 0.444 48 I N 0.146 120.719 120.570 0.006 0.000 2.151 48 I HA -0.354 3.818 4.170 0.004 0.000 0.243 48 I C 2.978 179.103 176.117 0.013 0.000 1.080 48 I CA 1.279 62.582 61.300 0.005 0.000 1.339 48 I CB -0.397 37.596 38.000 -0.012 0.000 1.039 48 I HN 0.366 nan 8.210 nan 0.000 0.409 49 A N 0.726 123.551 122.820 0.008 0.000 1.908 49 A HA -0.192 4.131 4.320 0.004 0.000 0.218 49 A C 2.556 180.161 177.584 0.036 0.000 1.181 49 A CA 1.968 54.017 52.037 0.019 0.000 0.627 49 A CB -0.899 18.108 19.000 0.012 0.000 0.818 49 A HN 0.457 nan 8.150 nan 0.000 0.445 50 A N -0.653 122.185 122.820 0.030 0.000 1.940 50 A HA -0.153 4.169 4.320 0.004 0.000 0.219 50 A C 2.095 179.704 177.584 0.041 0.000 1.176 50 A CA 1.753 53.810 52.037 0.033 0.000 0.631 50 A CB -0.316 18.699 19.000 0.026 0.000 0.814 50 A HN 0.396 nan 8.150 nan 0.000 0.446 51 K N -0.879 119.545 120.400 0.041 0.000 2.228 51 K HA -0.029 4.294 4.320 0.004 0.000 0.202 51 K C 1.981 178.622 176.600 0.067 0.000 1.051 51 K CA 0.954 57.270 56.287 0.048 0.000 0.960 51 K CB -0.331 32.193 32.500 0.040 0.000 0.743 51 K HN 0.478 nan 8.250 nan 0.000 0.458 52 G N 1.083 109.926 108.800 0.072 0.000 2.464 52 G HA2 -0.120 3.842 3.960 0.004 0.000 0.217 52 G HA3 -0.120 3.842 3.960 0.004 0.000 0.217 52 G C 0.373 175.354 174.900 0.135 0.000 1.138 52 G CA -0.078 45.085 45.100 0.106 0.000 0.793 52 G HN 0.265 nan 8.290 nan 0.000 0.539 53 E N 0.250 120.515 120.200 0.108 0.000 2.415 53 E HA 0.419 4.771 4.350 0.004 0.000 0.263 53 E C 0.755 177.425 176.600 0.117 0.000 0.995 53 E CA 0.239 56.706 56.400 0.112 0.000 0.915 53 E CB 1.031 30.777 29.700 0.076 0.000 0.951 53 E HN 0.257 nan 8.360 nan 0.000 0.449 54 G N 1.946 110.829 108.800 0.140 0.000 3.495 54 G HA2 0.026 3.989 3.960 0.004 0.000 0.178 54 G HA3 0.026 3.989 3.960 0.004 0.000 0.178 54 G C -0.240 174.730 174.900 0.117 0.000 1.262 54 G CA -0.320 44.865 45.100 0.143 0.000 1.096 54 G HN 0.549 nan 8.290 nan 0.000 0.727 55 F N -0.483 119.419 119.950 -0.080 0.000 2.500 55 F HA 0.290 4.819 4.527 0.003 0.000 0.285 55 F C 1.953 177.584 175.800 -0.280 0.000 1.088 55 F CA 0.520 58.352 58.000 -0.280 0.000 1.432 55 F CB 0.448 39.125 39.000 -0.539 0.000 1.131 55 F HN 0.347 nan 8.300 nan 0.000 0.582 56 W N 0.744 122.237 121.300 0.321 0.000 2.658 56 W HA -0.010 4.653 4.660 0.005 0.000 0.263 56 W C 2.659 179.288 176.519 0.184 0.000 1.274 56 W CA 1.309 58.800 57.345 0.244 0.000 1.343 56 W CB -0.776 28.770 29.460 0.144 0.000 1.106 56 W HN 0.040 nan 8.180 nan 0.000 0.615 57 T N -3.011 111.735 114.554 0.319 0.000 2.851 57 T HA -0.177 4.176 4.350 0.004 0.000 0.262 57 T C 1.785 176.568 174.700 0.139 0.000 1.043 57 T CA 1.789 64.031 62.100 0.236 0.000 1.140 57 T CB -1.033 67.951 68.868 0.195 0.000 0.872 57 T HN 0.133 nan 8.240 nan 0.000 0.446 58 T N -0.783 113.796 114.554 0.042 0.000 2.995 58 T HA 0.025 4.377 4.350 0.004 0.000 0.269 58 T C 2.000 176.643 174.700 -0.096 0.000 1.091 58 T CA 0.434 62.507 62.100 -0.045 0.000 1.128 58 T CB -0.226 68.579 68.868 -0.105 0.000 0.891 58 T HN 0.225 nan 8.240 nan 0.000 0.492 59 Q N -0.125 119.626 119.800 -0.080 0.000 2.259 59 Q HA 0.342 4.685 4.340 0.004 0.000 0.201 59 Q C -0.274 175.685 176.000 -0.069 0.000 0.938 59 Q CA 0.533 56.280 55.803 -0.094 0.000 0.872 59 Q CB 0.292 28.989 28.738 -0.068 0.000 0.971 59 Q HN 0.618 nan 8.270 nan 0.000 0.494 60 F N 1.139 121.121 119.950 0.053 0.000 2.445 60 F HA 0.281 4.810 4.527 0.003 0.000 0.348 60 F C -1.663 174.186 175.800 0.083 0.000 1.125 60 F CA -2.150 55.902 58.000 0.086 0.000 0.983 60 F CB 2.109 41.194 39.000 0.141 0.000 1.198 60 F HN -0.103 nan 8.300 nan 0.000 0.436 61 P HA -0.113 nan 4.420 nan 0.000 0.231 61 P C 1.391 178.790 177.300 0.166 0.000 1.168 61 P CA 0.802 63.981 63.100 0.130 0.000 0.779 61 P CB 0.244 31.980 31.700 0.061 0.000 0.844 62 Q N -0.293 119.630 119.800 0.205 0.000 2.167 62 Q HA -0.067 4.275 4.340 0.004 0.000 0.202 62 Q C 1.814 177.948 176.000 0.224 0.000 0.970 62 Q CA 1.108 57.028 55.803 0.195 0.000 0.855 62 Q CB -0.348 28.505 28.738 0.193 0.000 0.911 62 Q HN 0.225 nan 8.270 nan 0.000 0.438 63 I N -0.745 119.975 120.570 0.251 0.000 2.703 63 I HA -0.030 4.142 4.170 0.004 0.000 0.259 63 I C 2.168 178.487 176.117 0.338 0.000 1.151 63 I CA 0.658 62.106 61.300 0.246 0.000 1.470 63 I CB -0.203 37.886 38.000 0.147 0.000 1.112 63 I HN 0.260 nan 8.210 nan 0.000 0.437 64 G N 0.460 109.422 108.800 0.270 0.000 2.418 64 G HA2 -0.333 3.629 3.960 0.004 0.000 0.217 64 G HA3 -0.333 3.629 3.960 0.004 0.000 0.217 64 G C 1.260 176.270 174.900 0.184 0.000 1.158 64 G CA 1.295 46.522 45.100 0.213 0.000 0.771 64 G HN 0.369 nan 8.290 nan 0.000 0.545 65 D N -1.399 119.108 120.400 0.178 0.000 2.277 65 D HA -0.070 4.573 4.640 0.004 0.000 0.208 65 D C 1.890 178.289 176.300 0.165 0.000 0.962 65 D CA 0.336 54.418 54.000 0.137 0.000 0.865 65 D CB -0.206 40.662 40.800 0.114 0.000 0.939 65 D HN 0.464 nan 8.370 nan 0.000 0.510 66 W N 0.756 122.085 121.300 0.049 0.000 2.436 66 W HA -0.066 4.596 4.660 0.003 0.000 0.284 66 W C 1.935 178.477 176.519 0.037 0.000 1.225 66 W CA 1.246 58.613 57.345 0.037 0.000 1.271 66 W CB -0.384 29.096 29.460 0.032 0.000 1.114 66 W HN -0.035 nan 8.180 nan 0.000 0.559 67 N N 0.580 119.426 118.700 0.244 0.000 2.039 67 N HA -0.259 4.483 4.740 0.004 0.000 0.193 67 N C 1.585 177.049 175.510 -0.078 0.000 1.044 67 N CA 2.667 55.765 53.050 0.080 0.000 0.847 67 N CB -0.562 38.038 38.487 0.188 0.000 1.030 67 N HN 0.306 nan 8.380 nan 0.000 0.422 68 E N -0.702 119.487 120.200 -0.019 0.000 2.072 68 E HA -0.152 4.201 4.350 0.004 0.000 0.191 68 E C 1.307 177.852 176.600 -0.092 0.000 0.985 68 E CA 1.252 57.628 56.400 -0.039 0.000 0.801 68 E CB -0.136 29.564 29.700 0.000 0.000 0.750 68 E HN 0.488 nan 8.360 nan 0.000 0.452 69 D N 0.310 120.641 120.400 -0.116 0.000 2.123 69 D HA -0.149 4.494 4.640 0.004 0.000 0.196 69 D C 2.005 178.161 176.300 -0.240 0.000 0.992 69 D CA 0.979 54.889 54.000 -0.149 0.000 0.833 69 D CB 0.026 40.748 40.800 -0.129 0.000 0.954 69 D HN 0.056 nan 8.370 nan 0.000 0.455 70 Q N -0.273 119.280 119.800 -0.413 0.000 2.212 70 Q HA 0.132 4.475 4.340 0.004 0.000 0.199 70 Q C 2.199 178.032 176.000 -0.278 0.000 0.950 70 Q CA 0.811 56.336 55.803 -0.464 0.000 0.863 70 Q CB -0.273 27.926 28.738 -0.899 0.000 0.944 70 Q HN 0.248 nan 8.270 nan 0.000 0.465 71 A N 1.455 124.144 122.820 -0.219 0.000 1.917 71 A HA -0.165 4.157 4.320 0.004 0.000 0.219 71 A C 2.319 179.844 177.584 -0.097 0.000 1.182 71 A CA 2.120 54.083 52.037 -0.123 0.000 0.633 71 A CB -0.670 18.283 19.000 -0.077 0.000 0.819 71 A HN 0.358 nan 8.150 nan 0.000 0.448 72 A N -0.391 122.371 122.820 -0.097 0.000 1.898 72 A HA 0.217 4.539 4.320 0.004 0.000 0.216 72 A C 2.472 180.008 177.584 -0.081 0.000 1.181 72 A CA 1.949 53.942 52.037 -0.073 0.000 0.620 72 A CB -0.959 18.004 19.000 -0.063 0.000 0.819 72 A HN 1.114 nan 8.150 nan 0.000 0.442 73 A N -1.035 121.723 122.820 -0.104 0.000 2.067 73 A HA 0.084 4.406 4.320 0.004 0.000 0.219 73 A C 2.050 179.574 177.584 -0.100 0.000 1.158 73 A CA 1.531 53.509 52.037 -0.098 0.000 0.661 73 A CB -0.409 18.525 19.000 -0.109 0.000 0.801 73 A HN 0.512 nan 8.150 nan 0.000 0.452 74 L N -0.627 120.535 121.223 -0.103 0.000 2.068 74 L HA 0.121 4.463 4.340 0.004 0.000 0.204 74 L C 2.684 179.499 176.870 -0.092 0.000 1.076 74 L CA 1.852 56.636 54.840 -0.093 0.000 0.753 74 L CB -0.697 41.315 42.059 -0.078 0.000 0.910 74 L HN 0.299 nan 8.230 nan 0.000 0.439 75 A N -0.794 121.982 122.820 -0.074 0.000 1.972 75 A HA -0.206 4.116 4.320 0.004 0.000 0.219 75 A C 1.907 179.450 177.584 -0.070 0.000 1.169 75 A CA 1.787 53.788 52.037 -0.060 0.000 0.635 75 A CB -0.733 18.244 19.000 -0.038 0.000 0.810 75 A HN 0.508 nan 8.150 nan 0.000 0.446 76 D N -0.228 120.126 120.400 -0.078 0.000 2.104 76 D HA -0.146 4.496 4.640 0.004 0.000 0.194 76 D C 2.135 178.359 176.300 -0.126 0.000 0.994 76 D CA 1.304 55.255 54.000 -0.082 0.000 0.830 76 D CB -0.377 40.378 40.800 -0.075 0.000 0.959 76 D HN 0.442 nan 8.370 nan 0.000 0.452 77 R N 0.508 120.898 120.500 -0.183 0.000 2.120 77 R HA -0.014 4.328 4.340 0.004 0.000 0.234 77 R C 2.267 178.397 176.300 -0.283 0.000 1.123 77 R CA 1.096 56.997 56.100 -0.332 0.000 0.975 77 R CB -0.214 29.804 30.300 -0.470 0.000 0.866 77 R HN 0.110 nan 8.270 nan 0.000 0.446 78 A N 0.721 123.439 122.820 -0.171 0.000 1.902 78 A HA -0.243 4.080 4.320 0.004 0.000 0.217 78 A C 2.048 179.581 177.584 -0.086 0.000 1.181 78 A CA 1.316 53.288 52.037 -0.109 0.000 0.623 78 A CB -0.434 18.525 19.000 -0.069 0.000 0.818 78 A HN 0.352 nan 8.150 nan 0.000 0.443 79 Q N -0.918 118.835 119.800 -0.079 0.000 2.123 79 Q HA -0.122 4.221 4.340 0.004 0.000 0.199 79 Q C 1.885 177.851 176.000 -0.057 0.000 0.966 79 Q CA 1.735 57.507 55.803 -0.053 0.000 0.845 79 Q CB -0.163 28.554 28.738 -0.035 0.000 0.907 79 Q HN 0.641 nan 8.270 nan 0.000 0.439 80 T N -0.554 113.945 114.554 -0.092 0.000 2.881 80 T HA -0.132 4.221 4.350 0.004 0.000 0.270 80 T C 1.674 176.336 174.700 -0.062 0.000 1.068 80 T CA 1.045 63.093 62.100 -0.087 0.000 1.131 80 T CB -0.197 68.586 68.868 -0.143 0.000 0.871 80 T HN 0.373 nan 8.240 nan 0.000 0.479 81 c N 0.623 119.176 118.600 -0.077 0.000 2.594 81 c HA 0.463 5.035 4.570 0.004 0.000 0.265 81 c C 2.213 176.302 174.090 -0.002 0.000 1.351 81 c CA -0.088 56.228 56.329 -0.021 0.000 1.744 81 c CB -1.174 41.324 42.510 -0.021 0.000 1.890 81 c HN 0.807 nan 8.230 nan 0.000 0.551 82 G N 0.738 109.526 108.800 -0.018 0.000 2.132 82 G HA2 -0.237 3.725 3.960 0.004 0.000 0.234 82 G HA3 -0.237 3.725 3.960 0.004 0.000 0.234 82 G C 0.516 175.404 174.900 -0.021 0.000 0.989 82 G CA 0.353 45.445 45.100 -0.013 0.000 0.676 82 G HN 0.519 nan 8.290 nan 0.000 0.522 83 L N -0.487 120.720 121.223 -0.027 0.000 2.492 83 L HA 0.316 4.658 4.340 0.004 0.000 0.223 83 L C 1.088 177.931 176.870 -0.046 0.000 1.132 83 L CA 0.915 55.737 54.840 -0.029 0.000 0.850 83 L CB -0.213 41.832 42.059 -0.024 0.000 0.966 83 L HN 0.418 nan 8.230 nan 0.000 0.454 84 V N -4.087 115.797 119.914 -0.050 0.000 3.049 84 V HA 0.483 4.606 4.120 0.004 0.000 0.309 84 V C -0.565 175.493 176.094 -0.060 0.000 1.148 84 V CA -1.450 60.809 62.300 -0.068 0.000 0.990 84 V CB 1.885 33.682 31.823 -0.044 0.000 1.039 84 V HN -0.121 nan 8.190 nan 0.000 0.430 85 K N 1.764 122.099 120.400 -0.109 0.000 2.138 85 K HA 0.748 5.071 4.320 0.004 0.000 0.251 85 K C 0.517 177.175 176.600 0.098 0.000 1.015 85 K CA 0.548 56.806 56.287 -0.048 0.000 0.917 85 K CB 0.868 33.262 32.500 -0.178 0.000 1.021 85 K HN 1.203 nan 8.250 nan 0.000 0.485 86 A N 1.598 124.490 122.820 0.120 0.000 2.466 86 A HA 0.025 4.348 4.320 0.004 0.000 0.238 86 A C -0.372 177.332 177.584 0.201 0.000 1.074 86 A CA -0.058 52.053 52.037 0.124 0.000 0.774 86 A CB 0.034 19.079 19.000 0.075 0.000 1.015 86 A HN 0.650 nan 8.150 nan 0.000 0.498 87 D N 0.210 120.667 120.400 0.096 0.000 2.341 87 D HA 0.472 5.114 4.640 0.004 0.000 0.245 87 D C 0.297 176.551 176.300 -0.077 0.000 1.106 87 D CA 0.858 54.861 54.000 0.006 0.000 0.905 87 D CB 1.444 42.238 40.800 -0.010 0.000 1.202 87 D HN 0.596 nan 8.370 nan 0.000 0.426 88 T N 0.000 114.424 114.554 -0.217 0.000 3.816 88 T HA 0.000 4.353 4.350 0.004 0.000 0.228 88 T CA 0.000 61.990 62.100 -0.184 0.000 1.349 88 T CB 0.000 68.775 68.868 -0.155 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658