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 1p3o_1_B DATA FIRST_RESID 21 DATA SEQUENCE VLRDNIQGIT KPAIRRLARR GGAKRISGLI YEETRGVLKV FLENVIRDAV DATA SEQUENCE TYTEHAKRKT VTAMDVVYAL KRQGRTLYGF GG 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 21 V HA 0.000 nan 4.120 nan 0.000 0.244 21 V C 0.000 176.093 176.094 -0.002 0.000 1.182 21 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 21 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 22 L N 1.842 123.064 121.223 -0.001 0.000 3.141 22 L HA 0.643 4.983 4.340 0.000 0.000 0.254 22 L C -0.054 176.816 176.870 0.000 0.000 0.951 22 L CA -0.672 54.168 54.840 -0.000 0.000 1.138 22 L CB 1.252 43.312 42.059 0.001 0.000 1.685 22 L HN 0.665 nan 8.230 nan 0.000 0.556 23 R N 0.344 120.845 120.500 0.000 0.000 2.119 23 R HA 0.602 4.942 4.340 0.000 0.000 0.202 23 R C -0.053 176.249 176.300 0.003 0.000 1.114 23 R CA 0.110 56.211 56.100 0.001 0.000 1.089 23 R CB 0.248 30.547 30.300 -0.002 0.000 1.000 23 R HN 0.666 nan 8.270 nan 0.000 0.487 24 D N -2.128 118.275 120.400 0.005 0.000 3.257 24 D HA -0.032 4.608 4.640 0.000 0.000 0.289 24 D C -0.590 175.715 176.300 0.009 0.000 0.958 24 D CA -0.293 53.711 54.000 0.007 0.000 0.772 24 D CB 0.040 40.846 40.800 0.009 0.000 2.574 24 D HN -0.001 nan 8.370 nan 0.000 0.515 25 N N 0.987 119.693 118.700 0.011 0.000 2.173 25 N HA -0.067 4.673 4.740 0.000 0.000 0.184 25 N C 1.763 177.283 175.510 0.016 0.000 1.025 25 N CA 0.737 53.794 53.050 0.013 0.000 0.852 25 N CB -0.066 38.430 38.487 0.014 0.000 0.998 25 N HN 0.497 nan 8.380 nan 0.000 0.427 26 I N 2.139 122.720 120.570 0.019 0.000 2.361 26 I HA -0.190 3.980 4.170 0.000 0.000 0.251 26 I C 1.741 177.871 176.117 0.022 0.000 1.133 26 I CA 1.330 62.644 61.300 0.023 0.000 1.413 26 I CB -0.229 37.787 38.000 0.026 0.000 1.073 26 I HN 0.034 nan 8.210 nan 0.000 0.424 27 Q N 0.226 120.037 119.800 0.017 0.000 2.436 27 Q HA 0.029 4.369 4.340 0.000 0.000 0.209 27 Q C 2.157 178.161 176.000 0.008 0.000 0.965 27 Q CA 1.027 56.838 55.803 0.013 0.000 0.910 27 Q CB -0.608 28.135 28.738 0.009 0.000 0.980 27 Q HN 0.649 nan 8.270 nan 0.000 0.491 28 G N 0.673 109.479 108.800 0.010 0.000 2.443 28 G HA2 -0.111 3.849 3.960 0.000 0.000 0.219 28 G HA3 -0.111 3.849 3.960 0.000 0.000 0.219 28 G C 0.837 175.742 174.900 0.008 0.000 1.131 28 G CA -0.067 45.037 45.100 0.007 0.000 0.775 28 G HN 0.206 nan 8.290 nan 0.000 0.547 29 I N 3.371 123.950 120.570 0.015 0.000 2.372 29 I HA 0.117 4.287 4.170 0.000 0.000 0.298 29 I C 1.084 177.213 176.117 0.020 0.000 1.137 29 I CA -0.263 61.048 61.300 0.019 0.000 1.314 29 I CB -0.885 37.130 38.000 0.026 0.000 1.444 29 I HN 0.026 nan 8.210 nan 0.000 0.541 30 T N 2.033 116.592 114.554 0.007 0.000 2.882 30 T HA 0.198 4.548 4.350 0.000 0.000 0.287 30 T C 1.244 175.935 174.700 -0.015 0.000 1.014 30 T CA -0.636 61.456 62.100 -0.013 0.000 1.049 30 T CB 1.921 70.772 68.868 -0.028 0.000 1.001 30 T HN 0.640 nan 8.240 nan 0.000 0.525 31 K N 1.329 121.668 120.400 -0.102 0.000 2.020 31 K HA -0.092 4.228 4.320 0.000 0.000 0.212 31 K C -0.865 175.682 176.600 -0.089 0.000 1.050 31 K CA 1.604 57.748 56.287 -0.238 0.000 0.929 31 K CB -1.339 30.794 32.500 -0.612 0.000 0.714 31 K HN 0.444 nan 8.250 nan 0.000 0.443 32 P HA -0.171 nan 4.420 nan 0.000 0.216 32 P C 0.873 178.181 177.300 0.013 0.000 1.153 32 P CA 2.036 65.119 63.100 -0.027 0.000 0.858 32 P CB -0.058 31.622 31.700 -0.033 0.000 0.789 33 A N -0.723 122.106 122.820 0.014 0.000 1.873 33 A HA -0.151 4.169 4.320 0.000 0.000 0.215 33 A C 2.210 179.823 177.584 0.048 0.000 1.186 33 A CA 1.355 53.407 52.037 0.024 0.000 0.616 33 A CB -1.572 17.438 19.000 0.017 0.000 0.823 33 A HN 0.088 nan 8.150 nan 0.000 0.442 34 I N -0.842 119.780 120.570 0.086 0.000 2.264 34 I HA -0.261 3.909 4.170 0.000 0.000 0.248 34 I C 2.719 178.916 176.117 0.133 0.000 1.111 34 I CA 1.630 63.004 61.300 0.123 0.000 1.382 34 I CB -0.330 37.810 38.000 0.234 0.000 1.060 34 I HN 0.399 nan 8.210 nan 0.000 0.418 35 R N 1.232 121.841 120.500 0.182 0.000 2.073 35 R HA -0.149 4.191 4.340 0.000 0.000 0.234 35 R C 2.495 178.837 176.300 0.070 0.000 1.134 35 R CA 1.324 57.518 56.100 0.156 0.000 0.952 35 R CB -0.099 30.294 30.300 0.153 0.000 0.850 35 R HN 0.257 nan 8.270 nan 0.000 0.433 36 R N 0.380 120.910 120.500 0.049 0.000 2.083 36 R HA -0.156 4.184 4.340 0.000 0.000 0.237 36 R C 2.462 178.771 176.300 0.015 0.000 1.137 36 R CA 1.817 57.932 56.100 0.025 0.000 0.951 36 R CB -0.570 29.741 30.300 0.017 0.000 0.851 36 R HN 0.272 nan 8.270 nan 0.000 0.434 37 L N 0.234 121.464 121.223 0.013 0.000 1.971 37 L HA -0.249 4.091 4.340 0.000 0.000 0.215 37 L C 2.758 179.622 176.870 -0.010 0.000 1.072 37 L CA 1.574 56.410 54.840 -0.006 0.000 0.758 37 L CB -0.771 41.280 42.059 -0.013 0.000 0.889 37 L HN 0.277 nan 8.230 nan 0.000 0.433 38 A N -0.422 122.395 122.820 -0.005 0.000 1.948 38 A HA -0.234 4.086 4.320 0.000 0.000 0.220 38 A C 2.368 179.946 177.584 -0.010 0.000 1.177 38 A CA 1.625 53.652 52.037 -0.016 0.000 0.636 38 A CB -0.472 18.516 19.000 -0.020 0.000 0.815 38 A HN 0.300 nan 8.150 nan 0.000 0.449 39 R N -0.793 119.709 120.500 0.002 0.000 2.066 39 R HA -0.082 4.258 4.340 0.000 0.000 0.232 39 R C 2.313 178.610 176.300 -0.004 0.000 1.131 39 R CA 1.583 57.684 56.100 0.002 0.000 0.955 39 R CB -0.728 29.577 30.300 0.009 0.000 0.851 39 R HN 0.684 nan 8.270 nan 0.000 0.432 40 R N 0.278 120.775 120.500 -0.006 0.000 2.152 40 R HA -0.079 4.261 4.340 0.000 0.000 0.232 40 R C 1.840 178.132 176.300 -0.014 0.000 1.117 40 R CA 1.503 57.598 56.100 -0.009 0.000 0.981 40 R CB -0.383 29.911 30.300 -0.011 0.000 0.870 40 R HN 0.287 nan 8.270 nan 0.000 0.451 41 G N -1.265 107.524 108.800 -0.017 0.000 2.920 41 G HA2 0.113 4.073 3.960 0.000 0.000 0.208 41 G HA3 0.113 4.073 3.960 0.000 0.000 0.208 41 G C 0.797 175.686 174.900 -0.018 0.000 1.159 41 G CA 0.334 45.421 45.100 -0.022 0.000 0.784 41 G HN 0.525 nan 8.290 nan 0.000 0.535 42 G N -1.258 107.535 108.800 -0.013 0.000 2.136 42 G HA2 0.098 4.058 3.960 0.000 0.000 0.242 42 G HA3 0.098 4.058 3.960 0.000 0.000 0.242 42 G C 0.440 175.333 174.900 -0.012 0.000 0.989 42 G CA 0.204 45.297 45.100 -0.011 0.000 0.682 42 G HN 1.349 nan 8.290 nan 0.000 0.522 43 A N -0.103 122.709 122.820 -0.014 0.000 2.362 43 A HA 0.708 5.028 4.320 0.000 0.000 0.276 43 A C 1.162 178.742 177.584 -0.008 0.000 1.153 43 A CA 0.994 53.022 52.037 -0.016 0.000 0.813 43 A CB 0.684 19.669 19.000 -0.025 0.000 1.081 43 A HN 0.518 nan 8.150 nan 0.000 0.507 44 K N 1.808 122.204 120.400 -0.007 0.000 2.166 44 K HA 0.072 4.392 4.320 0.000 0.000 0.201 44 K C 0.755 177.357 176.600 0.002 0.000 1.052 44 K CA 0.704 56.990 56.287 -0.001 0.000 0.969 44 K CB 0.123 32.622 32.500 -0.002 0.000 0.761 44 K HN 0.687 nan 8.250 nan 0.000 0.459 45 R N 0.857 121.356 120.500 -0.002 0.000 2.532 45 R HA 0.387 4.727 4.340 0.000 0.000 0.297 45 R C -1.506 174.789 176.300 -0.008 0.000 0.984 45 R CA -0.454 55.647 56.100 0.002 0.000 0.884 45 R CB 1.289 31.590 30.300 0.001 0.000 1.182 45 R HN 0.060 nan 8.270 nan 0.000 0.442 46 I N 2.987 123.557 120.570 0.001 0.000 2.355 46 I HA 0.163 4.333 4.170 0.000 0.000 0.288 46 I C 0.413 176.511 176.117 -0.032 0.000 0.999 46 I CA -0.521 60.758 61.300 -0.036 0.000 1.163 46 I CB 1.863 39.840 38.000 -0.039 0.000 1.316 46 I HN 0.590 nan 8.210 nan 0.000 0.454 47 S N 4.168 119.828 115.700 -0.067 0.000 2.566 47 S HA 0.055 4.525 4.470 0.000 0.000 0.280 47 S C 1.531 176.106 174.600 -0.041 0.000 1.343 47 S CA 0.367 58.541 58.200 -0.043 0.000 1.036 47 S CB 1.154 64.321 63.200 -0.056 0.000 0.866 47 S HN 0.837 nan 8.310 nan 0.000 0.526 48 G N 2.922 111.751 108.800 0.049 0.000 2.432 48 G HA2 -0.080 3.880 3.960 0.000 0.000 0.219 48 G HA3 -0.080 3.880 3.960 0.000 0.000 0.219 48 G C 1.178 176.149 174.900 0.118 0.000 1.135 48 G CA 0.736 45.929 45.100 0.155 0.000 0.767 48 G HN 0.723 nan 8.290 nan 0.000 0.550 49 L N 0.657 121.887 121.223 0.012 0.000 2.478 49 L HA 0.096 4.436 4.340 0.000 0.000 0.223 49 L C 2.470 179.288 176.870 -0.086 0.000 1.140 49 L CA -0.301 54.536 54.840 -0.005 0.000 0.842 49 L CB -0.216 41.839 42.059 -0.008 0.000 0.953 49 L HN 0.078 nan 8.230 nan 0.000 0.452 50 I N -0.263 120.161 120.570 -0.244 0.000 2.163 50 I HA -0.316 3.854 4.170 0.000 0.000 0.243 50 I C 2.571 178.487 176.117 -0.336 0.000 1.085 50 I CA 1.930 63.024 61.300 -0.343 0.000 1.347 50 I CB -0.981 36.715 38.000 -0.506 0.000 1.044 50 I HN 0.224 nan 8.210 nan 0.000 0.408 51 Y N 1.267 121.565 120.300 -0.004 0.000 2.114 51 Y HA -0.237 4.313 4.550 0.000 0.000 0.282 51 Y C 2.672 178.571 175.900 -0.002 0.000 1.165 51 Y CA 1.322 59.420 58.100 -0.004 0.000 1.148 51 Y CB -0.904 37.554 38.460 -0.003 0.000 0.972 51 Y HN 0.194 nan 8.280 nan 0.000 0.504 52 E N 0.052 120.324 120.200 0.120 0.000 2.106 52 E HA -0.186 4.164 4.350 0.000 0.000 0.192 52 E C 2.138 178.757 176.600 0.031 0.000 0.984 52 E CA 1.085 57.528 56.400 0.071 0.000 0.806 52 E CB -0.181 29.554 29.700 0.059 0.000 0.750 52 E HN 0.469 nan 8.360 nan 0.000 0.458 53 E N 0.367 120.567 120.200 0.001 0.000 2.085 53 E HA -0.128 4.222 4.350 0.000 0.000 0.194 53 E C 1.934 178.528 176.600 -0.009 0.000 0.994 53 E CA 1.794 58.187 56.400 -0.012 0.000 0.801 53 E CB -0.208 29.470 29.700 -0.037 0.000 0.743 53 E HN 0.107 nan 8.360 nan 0.000 0.453 54 T N 0.557 115.099 114.554 -0.019 0.000 2.674 54 T HA -0.133 4.218 4.350 0.000 0.000 0.265 54 T C 1.803 176.512 174.700 0.014 0.000 1.039 54 T CA 1.447 63.540 62.100 -0.012 0.000 1.150 54 T CB -0.243 68.614 68.868 -0.018 0.000 0.864 54 T HN 0.187 nan 8.240 nan 0.000 0.427 55 R N 0.616 121.136 120.500 0.033 0.000 2.113 55 R HA -0.115 4.225 4.340 0.000 0.000 0.244 55 R C 2.877 179.198 176.300 0.035 0.000 1.142 55 R CA 1.620 57.743 56.100 0.038 0.000 0.953 55 R CB -1.063 29.265 30.300 0.046 0.000 0.860 55 R HN 0.482 nan 8.270 nan 0.000 0.438 56 G N 0.592 109.410 108.800 0.030 0.000 2.440 56 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 56 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 56 G C 1.522 176.444 174.900 0.038 0.000 1.154 56 G CA 0.830 45.948 45.100 0.030 0.000 0.767 56 G HN 0.154 nan 8.290 nan 0.000 0.552 57 V N 0.696 120.630 119.914 0.034 0.000 2.270 57 V HA -0.119 4.001 4.120 0.000 0.000 0.245 57 V C 2.670 178.813 176.094 0.083 0.000 1.043 57 V CA 1.667 63.996 62.300 0.048 0.000 1.014 57 V CB -0.463 31.375 31.823 0.024 0.000 0.645 57 V HN 0.371 nan 8.190 nan 0.000 0.447 58 L N 0.555 121.813 121.223 0.059 0.000 2.129 58 L HA -0.208 4.132 4.340 0.000 0.000 0.212 58 L C 2.336 179.282 176.870 0.128 0.000 1.087 58 L CA 2.215 57.102 54.840 0.079 0.000 0.757 58 L CB -0.890 41.187 42.059 0.030 0.000 0.896 58 L HN 0.314 nan 8.230 nan 0.000 0.434 59 K N -1.194 119.258 120.400 0.086 0.000 2.057 59 K HA -0.100 4.220 4.320 0.000 0.000 0.206 59 K C 1.909 178.556 176.600 0.078 0.000 1.050 59 K CA 1.579 57.911 56.287 0.075 0.000 0.935 59 K CB -0.090 32.438 32.500 0.047 0.000 0.715 59 K HN 0.277 nan 8.250 nan 0.000 0.439 60 V N 1.355 121.316 119.914 0.077 0.000 2.407 60 V HA -0.227 3.893 4.120 0.000 0.000 0.248 60 V C 2.028 178.160 176.094 0.063 0.000 1.055 60 V CA 1.800 64.133 62.300 0.056 0.000 1.049 60 V CB -0.577 31.277 31.823 0.051 0.000 0.662 60 V HN 0.331 nan 8.190 nan 0.000 0.455 61 F N 0.372 120.320 119.950 -0.003 0.000 2.075 61 F HA -0.191 4.336 4.527 0.000 0.000 0.297 61 F C 2.082 177.880 175.800 -0.004 0.000 1.113 61 F CA 1.843 59.840 58.000 -0.005 0.000 1.218 61 F CB -0.237 38.759 39.000 -0.007 0.000 0.984 61 F HN 0.020 nan 8.300 nan 0.000 0.472 62 L N 0.139 121.478 121.223 0.193 0.000 2.046 62 L HA -0.227 4.113 4.340 0.000 0.000 0.208 62 L C 2.385 179.238 176.870 -0.030 0.000 1.077 62 L CA 1.777 56.670 54.840 0.088 0.000 0.747 62 L CB -0.872 41.263 42.059 0.127 0.000 0.896 62 L HN 0.219 nan 8.230 nan 0.000 0.432 63 E N -0.018 120.170 120.200 -0.020 0.000 2.058 63 E HA -0.219 4.132 4.350 0.000 0.000 0.194 63 E C 1.956 178.508 176.600 -0.080 0.000 0.997 63 E CA 1.233 57.612 56.400 -0.036 0.000 0.801 63 E CB -0.245 29.443 29.700 -0.020 0.000 0.746 63 E HN 0.481 nan 8.360 nan 0.000 0.450 64 N N 0.641 119.263 118.700 -0.130 0.000 2.069 64 N HA -0.137 4.603 4.740 0.000 0.000 0.191 64 N C 2.051 177.451 175.510 -0.183 0.000 1.031 64 N CA 1.169 54.121 53.050 -0.163 0.000 0.852 64 N CB -0.299 38.063 38.487 -0.209 0.000 1.018 64 N HN 0.030 nan 8.380 nan 0.000 0.423 65 V N 1.824 121.575 119.914 -0.271 0.000 2.283 65 V HA -0.125 3.995 4.120 0.000 0.000 0.243 65 V C 2.362 178.407 176.094 -0.081 0.000 1.039 65 V CA 1.119 63.293 62.300 -0.209 0.000 1.016 65 V CB -0.397 31.253 31.823 -0.289 0.000 0.650 65 V HN 0.195 nan 8.190 nan 0.000 0.449 66 I N -0.115 120.418 120.570 -0.062 0.000 2.226 66 I HA -0.257 3.913 4.170 0.000 0.000 0.245 66 I C 2.772 178.882 176.117 -0.012 0.000 1.100 66 I CA 1.707 62.998 61.300 -0.015 0.000 1.374 66 I CB -0.475 37.523 38.000 -0.004 0.000 1.057 66 I HN 0.245 nan 8.210 nan 0.000 0.413 67 R N 1.041 121.520 120.500 -0.035 0.000 2.103 67 R HA -0.235 4.105 4.340 0.000 0.000 0.242 67 R C 1.759 178.032 176.300 -0.045 0.000 1.142 67 R CA 2.240 58.318 56.100 -0.038 0.000 0.960 67 R CB -0.206 30.064 30.300 -0.050 0.000 0.858 67 R HN 0.276 nan 8.270 nan 0.000 0.439 68 D N -0.176 120.195 120.400 -0.048 0.000 2.144 68 D HA -0.050 4.590 4.640 0.000 0.000 0.200 68 D C 1.645 177.956 176.300 0.019 0.000 0.978 68 D CA 1.356 55.319 54.000 -0.062 0.000 0.833 68 D CB -0.075 40.708 40.800 -0.029 0.000 0.961 68 D HN 0.396 nan 8.370 nan 0.000 0.470 69 A N 0.182 123.065 122.820 0.105 0.000 1.854 69 A HA -0.097 4.223 4.320 0.000 0.000 0.214 69 A C 2.410 180.089 177.584 0.160 0.000 1.192 69 A CA 0.992 53.154 52.037 0.208 0.000 0.611 69 A CB -0.777 18.299 19.000 0.126 0.000 0.832 69 A HN 0.124 nan 8.150 nan 0.000 0.442 70 V N 0.054 120.013 119.914 0.076 0.000 2.568 70 V HA -0.225 3.895 4.120 0.000 0.000 0.253 70 V C 2.658 178.782 176.094 0.049 0.000 1.072 70 V CA 2.388 64.724 62.300 0.059 0.000 1.084 70 V CB -1.112 30.728 31.823 0.029 0.000 0.676 70 V HN 0.614 nan 8.190 nan 0.000 0.469 71 T N -1.372 113.181 114.554 -0.002 0.000 2.821 71 T HA -0.150 4.201 4.350 0.000 0.000 0.267 71 T C 1.686 176.370 174.700 -0.026 0.000 1.046 71 T CA 1.417 63.479 62.100 -0.062 0.000 1.139 71 T CB -0.287 68.473 68.868 -0.180 0.000 0.871 71 T HN 0.537 nan 8.240 nan 0.000 0.454 72 Y N 1.364 121.698 120.300 0.058 0.000 2.242 72 Y HA -0.147 4.403 4.550 0.000 0.000 0.291 72 Y C 2.940 178.914 175.900 0.123 0.000 1.137 72 Y CA 0.903 59.056 58.100 0.089 0.000 1.181 72 Y CB -0.418 38.110 38.460 0.112 0.000 0.989 72 Y HN 0.177 nan 8.280 nan 0.000 0.527 73 T N -0.114 114.584 114.554 0.239 0.000 2.595 73 T HA -0.212 4.139 4.350 0.000 0.000 0.264 73 T C 1.581 176.357 174.700 0.125 0.000 1.058 73 T CA 1.775 63.970 62.100 0.159 0.000 1.166 73 T CB -0.363 68.569 68.868 0.106 0.000 0.863 73 T HN 0.394 nan 8.240 nan 0.000 0.415 74 E N 0.074 120.333 120.200 0.098 0.000 2.097 74 E HA -0.247 4.104 4.350 0.000 0.000 0.196 74 E C 2.140 178.787 176.600 0.077 0.000 1.000 74 E CA 1.435 57.875 56.400 0.068 0.000 0.804 74 E CB -0.296 29.433 29.700 0.049 0.000 0.740 74 E HN 0.572 nan 8.360 nan 0.000 0.454 75 H N 0.524 119.617 119.070 0.038 0.000 2.387 75 H HA -0.060 4.497 4.556 0.000 0.000 0.299 75 H C 1.502 176.861 175.328 0.052 0.000 1.099 75 H CA 1.736 57.807 56.048 0.039 0.000 1.315 75 H CB -0.019 29.773 29.762 0.050 0.000 1.380 75 H HN 0.134 nan 8.280 nan 0.000 0.513 76 A N 0.116 122.982 122.820 0.077 0.000 2.327 76 A HA 0.133 4.453 4.320 0.000 0.000 0.228 76 A C 0.568 178.151 177.584 -0.003 0.000 1.275 76 A CA 0.302 52.355 52.037 0.027 0.000 0.875 76 A CB -0.412 18.654 19.000 0.111 0.000 0.925 76 A HN 0.564 nan 8.150 nan 0.000 0.493 77 K N -0.495 119.893 120.400 -0.020 0.000 3.016 77 K HA -0.214 4.106 4.320 0.000 0.000 0.262 77 K C -0.010 176.596 176.600 0.009 0.000 1.043 77 K CA 1.032 57.310 56.287 -0.014 0.000 0.761 77 K CB -1.326 31.154 32.500 -0.034 0.000 1.230 77 K HN 0.678 nan 8.250 nan 0.000 0.485 78 R N 0.315 120.832 120.500 0.029 0.000 2.700 78 R HA 0.365 4.705 4.340 0.000 0.000 0.253 78 R C 0.746 177.064 176.300 0.031 0.000 1.091 78 R CA -0.814 55.305 56.100 0.032 0.000 1.104 78 R CB 0.619 30.946 30.300 0.044 0.000 1.202 78 R HN 0.027 nan 8.270 nan 0.000 0.532 79 K N -0.002 120.415 120.400 0.028 0.000 2.447 79 K HA 0.171 4.492 4.320 0.000 0.000 0.205 79 K C -0.588 176.029 176.600 0.028 0.000 1.059 79 K CA 0.211 56.514 56.287 0.025 0.000 1.065 79 K CB 1.464 33.975 32.500 0.019 0.000 0.885 79 K HN 0.392 nan 8.250 nan 0.000 0.545 80 T N 1.548 116.122 114.554 0.034 0.000 2.864 80 T HA 0.216 4.566 4.350 0.000 0.000 0.299 80 T C -0.242 174.484 174.700 0.043 0.000 1.011 80 T CA -0.488 61.632 62.100 0.034 0.000 0.975 80 T CB 1.871 70.757 68.868 0.030 0.000 0.962 80 T HN -0.219 nan 8.240 nan 0.000 0.448 81 V N 4.995 124.935 119.914 0.044 0.000 2.540 81 V HA 0.229 4.349 4.120 0.000 0.000 0.297 81 V C 1.217 177.337 176.094 0.043 0.000 1.024 81 V CA -0.152 62.178 62.300 0.051 0.000 1.105 81 V CB 0.077 31.927 31.823 0.045 0.000 0.938 81 V HN 1.027 nan 8.190 nan 0.000 0.482 82 T N 2.144 116.724 114.554 0.044 0.000 2.902 82 T HA 0.616 4.966 4.350 0.000 0.000 0.283 82 T C 1.223 175.927 174.700 0.006 0.000 1.009 82 T CA -0.160 61.956 62.100 0.027 0.000 1.051 82 T CB 1.864 70.745 68.868 0.022 0.000 0.999 82 T HN 0.771 nan 8.240 nan 0.000 0.474 83 A N 2.786 125.613 122.820 0.012 0.000 1.997 83 A HA -0.112 4.208 4.320 0.000 0.000 0.221 83 A C 2.268 179.812 177.584 -0.067 0.000 1.172 83 A CA 1.592 53.635 52.037 0.011 0.000 0.645 83 A CB -0.876 18.192 19.000 0.114 0.000 0.813 83 A HN 0.815 nan 8.150 nan 0.000 0.454 84 M N -0.455 119.069 119.600 -0.126 0.000 2.254 84 M HA -0.082 4.398 4.480 0.000 0.000 0.265 84 M C 1.291 177.368 176.300 -0.372 0.000 1.066 84 M CA 1.184 56.269 55.300 -0.359 0.000 1.123 84 M CB -1.305 31.054 32.600 -0.403 0.000 1.388 84 M HN 0.360 nan 8.290 nan 0.000 0.425 85 D N 0.096 120.437 120.400 -0.099 0.000 2.144 85 D HA -0.097 4.543 4.640 0.000 0.000 0.199 85 D C 2.199 178.533 176.300 0.057 0.000 0.984 85 D CA 1.043 55.073 54.000 0.051 0.000 0.834 85 D CB -0.048 40.835 40.800 0.138 0.000 0.955 85 D HN 0.170 nan 8.370 nan 0.000 0.465 86 V N 0.516 120.425 119.914 -0.008 0.000 2.453 86 V HA -0.142 3.978 4.120 0.000 0.000 0.247 86 V C 2.610 178.685 176.094 -0.031 0.000 1.048 86 V CA 0.729 63.024 62.300 -0.009 0.000 1.049 86 V CB -0.147 31.644 31.823 -0.053 0.000 0.672 86 V HN 0.040 nan 8.190 nan 0.000 0.457 87 V N -0.931 118.920 119.914 -0.105 0.000 2.358 87 V HA -0.272 3.848 4.120 0.000 0.000 0.246 87 V C 2.128 178.212 176.094 -0.017 0.000 1.047 87 V CA 2.059 64.302 62.300 -0.095 0.000 1.035 87 V CB -0.680 31.041 31.823 -0.171 0.000 0.658 87 V HN 0.570 nan 8.190 nan 0.000 0.452 88 Y N -0.172 120.056 120.300 -0.120 0.000 2.293 88 Y HA -0.178 4.372 4.550 0.000 0.000 0.291 88 Y C 2.498 178.390 175.900 -0.015 0.000 1.137 88 Y CA 0.647 58.613 58.100 -0.224 0.000 1.202 88 Y CB -0.218 37.800 38.460 -0.736 0.000 0.990 88 Y HN 0.281 nan 8.280 nan 0.000 0.537 89 A N 0.292 123.260 122.820 0.247 0.000 1.872 89 A HA -0.121 4.199 4.320 0.000 0.000 0.214 89 A C 2.127 179.784 177.584 0.121 0.000 1.187 89 A CA 1.042 53.237 52.037 0.263 0.000 0.614 89 A CB -1.009 18.106 19.000 0.192 0.000 0.826 89 A HN 0.421 nan 8.150 nan 0.000 0.442 90 L N -0.469 120.798 121.223 0.073 0.000 2.043 90 L HA -0.260 4.080 4.340 0.000 0.000 0.212 90 L C 2.637 179.548 176.870 0.067 0.000 1.075 90 L CA 2.091 56.959 54.840 0.048 0.000 0.752 90 L CB -0.397 41.690 42.059 0.047 0.000 0.891 90 L HN 0.473 nan 8.230 nan 0.000 0.432 91 K N 0.083 120.541 120.400 0.097 0.000 2.103 91 K HA -0.184 4.136 4.320 0.000 0.000 0.207 91 K C 2.257 178.908 176.600 0.085 0.000 1.048 91 K CA 1.247 57.594 56.287 0.100 0.000 0.930 91 K CB 0.040 32.620 32.500 0.132 0.000 0.716 91 K HN 0.201 nan 8.250 nan 0.000 0.444 92 R N -0.099 120.460 120.500 0.099 0.000 2.075 92 R HA -0.062 4.278 4.340 0.000 0.000 0.232 92 R C 1.778 178.099 176.300 0.034 0.000 1.126 92 R CA 1.044 57.188 56.100 0.073 0.000 0.963 92 R CB -0.108 30.246 30.300 0.090 0.000 0.858 92 R HN 0.257 nan 8.270 nan 0.000 0.435 93 Q N 0.016 119.828 119.800 0.019 0.000 2.491 93 Q HA 0.048 4.388 4.340 0.000 0.000 0.214 93 Q C 0.736 176.744 176.000 0.014 0.000 0.970 93 Q CA 0.751 56.547 55.803 -0.012 0.000 0.960 93 Q CB 0.031 28.728 28.738 -0.069 0.000 0.996 93 Q HN 0.549 nan 8.270 nan 0.000 0.524 94 G N 2.123 110.941 108.800 0.029 0.000 2.305 94 G HA2 -0.286 3.674 3.960 0.000 0.000 0.287 94 G HA3 -0.286 3.674 3.960 0.000 0.000 0.287 94 G C 0.211 175.135 174.900 0.041 0.000 1.036 94 G CA 0.158 45.277 45.100 0.033 0.000 0.887 94 G HN 0.212 nan 8.290 nan 0.000 0.505 95 R N 0.195 120.726 120.500 0.052 0.000 2.776 95 R HA 0.174 4.514 4.340 0.000 0.000 0.391 95 R C 0.562 176.894 176.300 0.053 0.000 1.116 95 R CA -0.139 56.004 56.100 0.073 0.000 1.056 95 R CB -0.192 30.194 30.300 0.143 0.000 1.369 95 R HN 0.296 nan 8.270 nan 0.000 0.590 96 T N 1.982 116.556 114.554 0.033 0.000 2.867 96 T HA -0.043 4.307 4.350 0.000 0.000 0.290 96 T C 0.100 174.800 174.700 0.000 0.000 1.025 96 T CA 0.697 62.818 62.100 0.035 0.000 1.146 96 T CB 0.280 69.162 68.868 0.025 0.000 1.024 96 T HN 0.107 nan 8.240 nan 0.000 0.519 97 L N 5.140 126.406 121.223 0.072 0.000 2.381 97 L HA 0.518 4.858 4.340 0.000 0.000 0.274 97 L C -1.472 175.577 176.870 0.299 0.000 0.988 97 L CA -0.793 54.106 54.840 0.098 0.000 0.824 97 L CB 1.088 43.182 42.059 0.058 0.000 1.263 97 L HN 0.452 nan 8.230 nan 0.000 0.410 98 Y N 3.789 124.153 120.300 0.106 0.000 2.334 98 Y HA 0.638 5.188 4.550 0.000 0.000 0.328 98 Y C 1.285 177.281 175.900 0.160 0.000 1.130 98 Y CA -0.806 57.355 58.100 0.102 0.000 1.163 98 Y CB 1.804 40.300 38.460 0.061 0.000 1.207 98 Y HN 0.769 nan 8.280 nan 0.000 0.471 99 G N 1.322 110.266 108.800 0.239 0.000 2.255 99 G HA2 -0.238 3.722 3.960 0.000 0.000 0.196 99 G HA3 -0.238 3.722 3.960 0.000 0.000 0.196 99 G C -0.022 174.778 174.900 -0.168 0.000 0.998 99 G CA -0.391 44.738 45.100 0.048 0.000 0.656 99 G HN 0.428 nan 8.290 nan 0.000 0.490 100 F N 1.812 121.764 119.950 0.003 0.000 2.850 100 F HA 0.563 5.090 4.527 0.000 0.000 0.329 100 F C 1.257 177.020 175.800 -0.063 0.000 1.182 100 F CA 0.389 58.374 58.000 -0.026 0.000 1.270 100 F CB 1.041 40.029 39.000 -0.021 0.000 0.979 100 F HN 0.906 nan 8.300 nan 0.000 0.506 101 G N -0.444 108.375 108.800 0.032 0.000 2.483 101 G HA2 0.421 4.381 3.960 0.000 0.000 0.521 101 G HA3 0.421 4.381 3.960 0.000 0.000 0.521 101 G C -0.066 174.807 174.900 -0.046 0.000 1.278 101 G CA -0.250 44.832 45.100 -0.030 0.000 0.965 101 G HN 1.183 nan 8.290 nan 0.000 0.504 102 G N 0.000 108.748 108.800 -0.086 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925