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 2zkz_1_C DATA FIRST_RESID 10 DATA SEQUENCE EYXSLEDDAE LLKTXAHPXR LKIVNELYKH KALNVTQIIQ ILKLPQSTVS DATA SEQUENCE QHLCKXRGKV LKRNRQGLEI YYSINNPKVE GIIKLLN 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.699 176.600 0.165 0.000 1.382 10 E CA 0.000 56.415 56.400 0.025 0.000 0.976 10 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 14 L N 2.512 123.771 121.223 0.060 0.000 2.109 14 L HA 0.102 4.442 4.340 -0.000 0.000 0.207 14 L C 2.471 179.358 176.870 0.029 0.000 1.086 14 L CA 1.320 56.187 54.840 0.044 0.000 0.760 14 L CB -0.366 41.726 42.059 0.056 0.000 0.910 14 L HN 0.375 nan 8.230 nan 0.000 0.437 15 E N 0.150 120.371 120.200 0.035 0.000 2.047 15 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 15 E C 1.707 178.319 176.600 0.020 0.000 0.987 15 E CA 1.201 57.613 56.400 0.019 0.000 0.799 15 E CB -0.203 29.512 29.700 0.025 0.000 0.752 15 E HN 0.457 nan 8.360 nan 0.000 0.449 16 D N 1.128 121.544 120.400 0.027 0.000 2.097 16 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 16 D C 1.572 177.883 176.300 0.019 0.000 0.989 16 D CA 0.992 55.006 54.000 0.023 0.000 0.827 16 D CB -0.260 40.555 40.800 0.025 0.000 0.966 16 D HN 0.099 nan 8.370 nan 0.000 0.456 17 D N 0.291 120.702 120.400 0.018 0.000 2.117 17 D HA -0.091 4.549 4.640 -0.000 0.000 0.197 17 D C 2.008 178.314 176.300 0.009 0.000 0.987 17 D CA 1.285 55.293 54.000 0.013 0.000 0.829 17 D CB -0.364 40.443 40.800 0.012 0.000 0.961 17 D HN 0.140 nan 8.370 nan 0.000 0.460 18 A N 0.813 123.638 122.820 0.008 0.000 1.902 18 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 18 A C 2.157 179.744 177.584 0.006 0.000 1.181 18 A CA 1.954 53.992 52.037 0.002 0.000 0.623 18 A CB -0.547 18.452 19.000 -0.002 0.000 0.818 18 A HN 0.153 nan 8.150 nan 0.000 0.443 19 E N -0.395 119.812 120.200 0.012 0.000 2.106 19 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 19 E C 1.763 178.377 176.600 0.024 0.000 0.984 19 E CA 1.138 57.550 56.400 0.019 0.000 0.806 19 E CB -0.383 29.329 29.700 0.020 0.000 0.750 19 E HN 0.406 nan 8.360 nan 0.000 0.458 20 L N -0.254 120.981 121.223 0.020 0.000 1.994 20 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 20 L C 2.046 178.927 176.870 0.018 0.000 1.071 20 L CA 1.471 56.324 54.840 0.022 0.000 0.745 20 L CB -0.716 41.353 42.059 0.017 0.000 0.892 20 L HN 0.235 nan 8.230 nan 0.000 0.431 21 L N -0.066 121.161 121.223 0.007 0.000 2.012 21 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 21 L C 2.585 179.450 176.870 -0.008 0.000 1.073 21 L CA 1.946 56.783 54.840 -0.005 0.000 0.748 21 L CB -1.154 40.898 42.059 -0.012 0.000 0.891 21 L HN 0.386 nan 8.230 nan 0.000 0.431 22 K N -1.163 119.237 120.400 0.001 0.000 2.063 22 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 22 K C 0.797 177.425 176.600 0.046 0.000 1.048 22 K CA 1.223 57.512 56.287 0.004 0.000 0.928 22 K CB -0.121 32.391 32.500 0.020 0.000 0.713 22 K HN 0.304 nan 8.250 nan 0.000 0.442 26 H N -0.196 118.864 119.070 -0.018 0.000 2.877 26 H HA 0.350 4.906 4.556 -0.000 0.000 0.347 26 H C -2.862 172.428 175.328 -0.063 0.000 1.042 26 H CA -1.311 54.722 56.048 -0.025 0.000 1.276 26 H CB 2.032 31.789 29.762 -0.008 0.000 1.681 26 H HN 0.206 nan 8.280 nan 0.000 0.521 30 L N 1.749 122.951 121.223 -0.035 0.000 2.083 30 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 30 L C 2.492 179.355 176.870 -0.012 0.000 1.083 30 L CA 1.569 56.399 54.840 -0.017 0.000 0.752 30 L CB -0.312 41.737 42.059 -0.017 0.000 0.899 30 L HN 0.165 nan 8.230 nan 0.000 0.433 31 K N 0.731 121.116 120.400 -0.026 0.000 2.057 31 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 31 K C 2.083 178.685 176.600 0.004 0.000 1.049 31 K CA 1.310 57.591 56.287 -0.009 0.000 0.931 31 K CB -0.042 32.446 32.500 -0.020 0.000 0.714 31 K HN 0.193 nan 8.250 nan 0.000 0.440 32 I N 0.439 120.996 120.570 -0.023 0.000 2.226 32 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 32 I C 2.106 178.244 176.117 0.036 0.000 1.100 32 I CA 0.896 62.193 61.300 -0.005 0.000 1.374 32 I CB -0.143 37.830 38.000 -0.044 0.000 1.057 32 I HN -0.002 nan 8.210 nan 0.000 0.413 33 V N 0.909 120.842 119.914 0.032 0.000 2.343 33 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 33 V C 2.210 178.367 176.094 0.104 0.000 1.051 33 V CA 2.235 64.573 62.300 0.064 0.000 1.036 33 V CB -0.960 30.887 31.823 0.041 0.000 0.654 33 V HN 0.546 nan 8.190 nan 0.000 0.451 34 N N -0.243 118.509 118.700 0.087 0.000 2.166 34 N HA -0.199 4.541 4.740 -0.000 0.000 0.186 34 N C 1.825 177.425 175.510 0.151 0.000 1.019 34 N CA 1.095 54.225 53.050 0.132 0.000 0.856 34 N CB 0.105 38.643 38.487 0.085 0.000 0.993 34 N HN 0.432 nan 8.380 nan 0.000 0.426 35 E N 0.994 121.267 120.200 0.122 0.000 2.106 35 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 35 E C 2.146 178.858 176.600 0.188 0.000 0.984 35 E CA 0.454 56.951 56.400 0.161 0.000 0.806 35 E CB -0.202 29.593 29.700 0.158 0.000 0.750 35 E HN 0.484 nan 8.360 nan 0.000 0.458 36 L N -0.062 121.258 121.223 0.162 0.000 2.156 36 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 36 L C 2.501 179.462 176.870 0.152 0.000 1.095 36 L CA 0.862 55.801 54.840 0.166 0.000 0.770 36 L CB -0.417 41.738 42.059 0.161 0.000 0.914 36 L HN 0.127 nan 8.230 nan 0.000 0.439 37 Y N 1.167 121.491 120.300 0.040 0.000 2.242 37 Y HA -0.212 4.338 4.550 0.000 0.000 0.291 37 Y C 2.378 178.262 175.900 -0.027 0.000 1.137 37 Y CA 1.405 59.512 58.100 0.012 0.000 1.181 37 Y CB -0.120 38.341 38.460 0.002 0.000 0.989 37 Y HN 0.004 nan 8.280 nan 0.000 0.527 38 K N -1.204 119.026 120.400 -0.284 0.000 2.103 38 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 38 K C 1.530 177.831 176.600 -0.498 0.000 1.052 38 K CA 1.399 57.388 56.287 -0.496 0.000 0.945 38 K CB -0.228 32.008 32.500 -0.440 0.000 0.722 38 K HN 0.450 nan 8.250 nan 0.000 0.443 39 H N -0.190 118.825 119.070 -0.090 0.000 2.622 39 H HA 0.137 4.693 4.556 -0.000 0.000 0.269 39 H C 0.999 176.297 175.328 -0.051 0.000 0.977 39 H CA 0.576 56.587 56.048 -0.063 0.000 1.179 39 H CB 1.001 30.746 29.762 -0.028 0.000 1.458 39 H HN 0.067 nan 8.280 nan 0.000 0.531 40 K N 0.628 121.052 120.400 0.040 0.000 5.503 40 K HA -0.224 4.096 4.320 -0.000 0.000 0.447 40 K C -0.293 176.370 176.600 0.105 0.000 0.396 40 K CA 1.575 57.892 56.287 0.050 0.000 1.904 40 K CB -1.315 31.189 32.500 0.007 0.000 0.786 40 K HN 0.353 nan 8.250 nan 0.000 0.639 41 A N 0.022 122.895 122.820 0.088 0.000 2.455 41 A HA 0.741 5.061 4.320 -0.000 0.000 0.300 41 A C -1.367 176.269 177.584 0.087 0.000 1.040 41 A CA -0.567 51.536 52.037 0.110 0.000 0.697 41 A CB 1.316 20.247 19.000 -0.116 0.000 1.265 41 A HN 0.150 nan 8.150 nan 0.000 0.407 42 L N 2.218 123.555 121.223 0.192 0.000 2.482 42 L HA 0.402 4.742 4.340 -0.000 0.000 0.263 42 L C -0.542 176.479 176.870 0.253 0.000 0.957 42 L CA -1.027 53.898 54.840 0.142 0.000 0.836 42 L CB 2.573 44.689 42.059 0.095 0.000 1.324 42 L HN 0.965 nan 8.230 nan 0.000 0.406 43 N N 0.852 119.666 118.700 0.190 0.000 2.413 43 N HA 0.324 5.064 4.740 -0.000 0.000 0.266 43 N C 0.625 176.238 175.510 0.172 0.000 1.238 43 N CA -0.888 52.307 53.050 0.241 0.000 0.972 43 N CB 0.753 39.340 38.487 0.167 0.000 1.210 43 N HN 0.245 nan 8.380 nan 0.000 0.547 44 V N -0.352 119.667 119.914 0.174 0.000 2.332 44 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 44 V C 2.080 178.198 176.094 0.040 0.000 1.055 44 V CA 2.384 64.728 62.300 0.074 0.000 1.038 44 V CB -1.249 30.618 31.823 0.073 0.000 0.651 44 V HN 0.837 nan 8.190 nan 0.000 0.450 45 T N -0.588 113.994 114.554 0.046 0.000 2.684 45 T HA -0.280 4.070 4.350 -0.000 0.000 0.267 45 T C 1.943 176.647 174.700 0.007 0.000 1.036 45 T CA 1.800 63.914 62.100 0.023 0.000 1.148 45 T CB -0.284 68.597 68.868 0.023 0.000 0.863 45 T HN 0.559 nan 8.240 nan 0.000 0.436 46 Q N 0.035 119.839 119.800 0.007 0.000 2.124 46 Q HA -0.001 4.339 4.340 -0.000 0.000 0.202 46 Q C 2.348 178.329 176.000 -0.032 0.000 0.977 46 Q CA 1.108 56.894 55.803 -0.027 0.000 0.850 46 Q CB -0.328 28.384 28.738 -0.042 0.000 0.901 46 Q HN 0.536 nan 8.270 nan 0.000 0.429 47 I N 0.328 120.893 120.570 -0.008 0.000 2.202 47 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 47 I C 2.146 178.258 176.117 -0.009 0.000 1.091 47 I CA 1.103 62.398 61.300 -0.009 0.000 1.368 47 I CB -0.234 37.759 38.000 -0.012 0.000 1.058 47 I HN 0.197 nan 8.210 nan 0.000 0.410 48 I N 0.390 120.956 120.570 -0.006 0.000 2.208 48 I HA -0.356 3.814 4.170 -0.000 0.000 0.245 48 I C 2.719 178.833 176.117 -0.005 0.000 1.097 48 I CA 1.536 62.834 61.300 -0.003 0.000 1.363 48 I CB -0.454 37.546 38.000 0.000 0.000 1.051 48 I HN 0.364 nan 8.210 nan 0.000 0.413 49 Q N 1.159 120.953 119.800 -0.011 0.000 2.135 49 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 49 Q C 2.256 178.246 176.000 -0.016 0.000 0.981 49 Q CA 1.702 57.496 55.803 -0.015 0.000 0.856 49 Q CB 0.031 28.755 28.738 -0.024 0.000 0.902 49 Q HN 0.554 nan 8.270 nan 0.000 0.425 50 I N -0.117 120.441 120.570 -0.020 0.000 2.339 50 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 50 I C 1.876 177.998 176.117 0.007 0.000 1.096 50 I CA 0.713 62.008 61.300 -0.009 0.000 1.408 50 I CB 0.043 38.036 38.000 -0.011 0.000 1.092 50 I HN 0.236 nan 8.210 nan 0.000 0.423 51 L N 0.349 121.576 121.223 0.006 0.000 2.446 51 L HA 0.060 4.400 4.340 -0.000 0.000 0.219 51 L C 0.275 177.149 176.870 0.007 0.000 1.116 51 L CA 0.097 54.943 54.840 0.009 0.000 0.844 51 L CB -0.077 41.985 42.059 0.006 0.000 0.970 51 L HN 0.179 nan 8.230 nan 0.000 0.457 52 K N 0.366 120.768 120.400 0.004 0.000 3.150 52 K HA -0.171 4.149 4.320 -0.000 0.000 0.267 52 K C -0.725 175.879 176.600 0.007 0.000 1.028 52 K CA 0.517 56.807 56.287 0.005 0.000 0.753 52 K CB -2.094 30.409 32.500 0.005 0.000 1.288 52 K HN 0.122 nan 8.250 nan 0.000 0.473 53 L N -0.136 121.092 121.223 0.008 0.000 2.313 53 L HA 0.524 4.864 4.340 -0.000 0.000 0.268 53 L C -1.886 174.991 176.870 0.012 0.000 1.010 53 L CA -2.178 52.670 54.840 0.013 0.000 0.814 53 L CB 0.595 42.666 42.059 0.020 0.000 1.304 53 L HN -0.125 nan 8.230 nan 0.000 0.441 54 P HA 0.043 nan 4.420 nan 0.000 0.263 54 P C 0.237 177.540 177.300 0.006 0.000 1.195 54 P CA 0.092 63.197 63.100 0.008 0.000 0.762 54 P CB 0.459 32.163 31.700 0.007 0.000 0.799 55 Q N 2.975 122.775 119.800 0.001 0.000 2.112 55 Q HA -0.236 4.104 4.340 -0.000 0.000 0.206 55 Q C 1.744 177.739 176.000 -0.008 0.000 0.987 55 Q CA 2.492 58.294 55.803 -0.001 0.000 0.858 55 Q CB -0.189 28.549 28.738 0.001 0.000 0.905 55 Q HN 0.598 nan 8.270 nan 0.000 0.420 56 S N -0.815 114.877 115.700 -0.013 0.000 2.355 56 S HA -0.133 4.337 4.470 -0.000 0.000 0.222 56 S C 2.018 176.591 174.600 -0.045 0.000 1.031 56 S CA 1.524 59.708 58.200 -0.027 0.000 0.993 56 S CB -0.941 62.242 63.200 -0.027 0.000 0.859 56 S HN 0.398 nan 8.310 nan 0.000 0.453 57 T N 2.455 116.987 114.554 -0.037 0.000 2.720 57 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 57 T C 1.907 176.600 174.700 -0.013 0.000 1.037 57 T CA 1.523 63.591 62.100 -0.054 0.000 1.144 57 T CB -0.706 68.166 68.868 0.007 0.000 0.864 57 T HN 0.279 nan 8.240 nan 0.000 0.444 58 V N 1.430 121.360 119.914 0.028 0.000 2.295 58 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 58 V C 2.709 178.791 176.094 -0.020 0.000 1.049 58 V CA 1.910 64.232 62.300 0.036 0.000 1.024 58 V CB -0.808 31.015 31.823 0.001 0.000 0.648 58 V HN 0.447 nan 8.190 nan 0.000 0.447 59 S N -0.485 115.190 115.700 -0.042 0.000 2.368 59 S HA -0.302 4.168 4.470 -0.000 0.000 0.225 59 S C 1.982 176.542 174.600 -0.066 0.000 1.030 59 S CA 1.885 60.052 58.200 -0.055 0.000 0.999 59 S CB -0.352 62.831 63.200 -0.028 0.000 0.844 59 S HN 0.670 nan 8.310 nan 0.000 0.459 60 Q N 1.217 120.957 119.800 -0.099 0.000 2.050 60 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 60 Q C 1.873 177.774 176.000 -0.164 0.000 0.980 60 Q CA 1.757 57.467 55.803 -0.154 0.000 0.840 60 Q CB -0.444 28.149 28.738 -0.242 0.000 0.898 60 Q HN 0.581 nan 8.270 nan 0.000 0.424 61 H N -0.030 118.988 119.070 -0.087 0.000 2.321 61 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 61 H C 2.135 177.404 175.328 -0.098 0.000 1.087 61 H CA 1.723 57.713 56.048 -0.095 0.000 1.319 61 H CB -0.292 29.417 29.762 -0.089 0.000 1.379 61 H HN 0.289 nan 8.280 nan 0.000 0.501 62 L N -0.335 120.876 121.223 -0.021 0.000 2.012 62 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 62 L C 3.083 179.925 176.870 -0.046 0.000 1.073 62 L CA 1.263 56.009 54.840 -0.156 0.000 0.748 62 L CB -0.505 41.290 42.059 -0.439 0.000 0.891 62 L HN 0.342 nan 8.230 nan 0.000 0.431 63 C N 0.206 119.495 119.300 -0.020 0.000 2.425 63 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 63 C C 1.950 176.954 174.990 0.024 0.000 1.280 63 C CA 0.288 59.321 59.018 0.025 0.000 1.744 63 C CB -0.676 27.067 27.740 0.006 0.000 1.989 63 C HN 0.250 nan 8.230 nan 0.000 0.491 67 G N 3.396 112.233 108.800 0.062 0.000 2.490 67 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.214 67 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.214 67 G C 0.592 175.515 174.900 0.039 0.000 1.151 67 G CA 0.253 45.377 45.100 0.040 0.000 0.684 67 G HN 0.469 nan 8.290 nan 0.000 0.518 68 K N 0.077 120.503 120.400 0.045 0.000 2.190 68 K HA 0.450 4.770 4.320 -0.000 0.000 0.202 68 K C 2.459 179.086 176.600 0.045 0.000 1.045 68 K CA 1.515 57.827 56.287 0.041 0.000 0.976 68 K CB 0.036 32.560 32.500 0.041 0.000 0.849 68 K HN 0.417 nan 8.250 nan 0.000 0.468 69 V N 0.835 120.782 119.914 0.055 0.000 3.212 69 V HA 0.185 4.305 4.120 -0.000 0.000 0.244 69 V C 1.016 177.154 176.094 0.074 0.000 1.151 69 V CA 0.351 62.685 62.300 0.058 0.000 1.119 69 V CB 0.423 32.280 31.823 0.057 0.000 0.838 69 V HN 0.030 nan 8.190 nan 0.000 0.470 70 L N 1.001 122.280 121.223 0.093 0.000 2.323 70 L HA 0.574 4.914 4.340 -0.000 0.000 0.265 70 L C -0.647 176.294 176.870 0.118 0.000 1.012 70 L CA -0.725 54.193 54.840 0.130 0.000 0.820 70 L CB 2.114 44.287 42.059 0.191 0.000 1.334 70 L HN 0.174 nan 8.230 nan 0.000 0.427 71 K N 1.031 121.491 120.400 0.099 0.000 2.270 71 K HA 0.638 4.958 4.320 -0.000 0.000 0.255 71 K C -0.938 175.607 176.600 -0.093 0.000 0.936 71 K CA -0.944 55.352 56.287 0.014 0.000 0.809 71 K CB 2.620 35.115 32.500 -0.008 0.000 1.131 71 K HN 0.471 nan 8.250 nan 0.000 0.427 72 R N 2.556 122.925 120.500 -0.219 0.000 2.312 72 R HA 0.244 4.584 4.340 -0.000 0.000 0.311 72 R C -0.977 175.038 176.300 -0.475 0.000 1.004 72 R CA -0.423 55.357 56.100 -0.534 0.000 0.902 72 R CB 0.759 30.762 30.300 -0.494 0.000 1.073 72 R HN 0.775 nan 8.270 nan 0.000 0.457 73 N N 3.503 121.779 118.700 -0.707 0.000 2.272 73 N HA 0.300 5.040 4.740 -0.000 0.000 0.305 73 N C -1.236 173.878 175.510 -0.660 0.000 1.103 73 N CA -0.740 51.861 53.050 -0.749 0.000 0.791 73 N CB 2.370 40.088 38.487 -1.281 0.000 1.356 73 N HN 0.479 nan 8.380 nan 0.000 0.486 74 R N 1.320 121.606 120.500 -0.357 0.000 2.409 74 R HA 0.260 4.599 4.340 -0.000 0.000 0.313 74 R C -1.194 175.075 176.300 -0.052 0.000 0.953 74 R CA -0.373 55.619 56.100 -0.179 0.000 0.849 74 R CB 0.992 31.218 30.300 -0.124 0.000 1.171 74 R HN 0.529 nan 8.270 nan 0.000 0.458 75 Q N 3.006 122.836 119.800 0.050 0.000 2.309 75 Q HA 0.330 4.670 4.340 -0.000 0.000 0.270 75 Q C 0.154 176.192 176.000 0.063 0.000 1.023 75 Q CA 0.010 55.871 55.803 0.096 0.000 0.758 75 Q CB 2.227 31.086 28.738 0.200 0.000 1.247 75 Q HN 0.994 nan 8.270 nan 0.000 0.455 76 G N 2.048 110.869 108.800 0.035 0.000 2.574 76 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.301 76 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.301 76 G C 0.214 175.125 174.900 0.019 0.000 1.166 76 G CA 0.530 45.644 45.100 0.025 0.000 0.971 76 G HN 0.579 nan 8.290 nan 0.000 0.542 77 L N 1.142 122.378 121.223 0.022 0.000 2.808 77 L HA 0.428 4.767 4.340 -0.000 0.000 0.246 77 L C 0.277 177.163 176.870 0.027 0.000 1.153 77 L CA -0.021 54.829 54.840 0.017 0.000 0.956 77 L CB -0.023 42.045 42.059 0.015 0.000 1.270 77 L HN 0.414 nan 8.230 nan 0.000 0.528 78 E N 1.307 121.535 120.200 0.046 0.000 2.227 78 E HA 0.355 4.705 4.350 -0.000 0.000 0.282 78 E C -0.669 175.974 176.600 0.073 0.000 1.015 78 E CA -0.202 56.243 56.400 0.075 0.000 0.823 78 E CB 2.255 32.020 29.700 0.108 0.000 1.081 78 E HN 0.222 nan 8.360 nan 0.000 0.396 79 I N 4.295 124.899 120.570 0.056 0.000 2.382 79 I HA 0.246 4.416 4.170 -0.000 0.000 0.286 79 I C -0.750 175.379 176.117 0.020 0.000 1.002 79 I CA -0.978 60.291 61.300 -0.051 0.000 1.135 79 I CB 0.621 38.577 38.000 -0.073 0.000 1.288 79 I HN 0.413 nan 8.210 nan 0.000 0.448 80 Y N 4.799 125.019 120.300 -0.133 0.000 2.536 80 Y HA 0.706 5.256 4.550 -0.000 0.000 0.347 80 Y C -1.664 174.123 175.900 -0.188 0.000 1.000 80 Y CA -1.379 56.692 58.100 -0.049 0.000 1.051 80 Y CB 0.889 39.354 38.460 0.009 0.000 1.259 80 Y HN 0.286 nan 8.280 nan 0.000 0.468 81 Y N 1.427 121.840 120.300 0.188 0.000 2.457 81 Y HA 0.719 5.269 4.550 -0.000 0.000 0.333 81 Y C 0.222 176.239 175.900 0.195 0.000 1.119 81 Y CA -0.475 57.689 58.100 0.106 0.000 1.143 81 Y CB 2.284 40.789 38.460 0.075 0.000 1.230 81 Y HN 0.869 nan 8.280 nan 0.000 0.469 82 S N 0.546 116.407 115.700 0.267 0.000 2.625 82 S HA 0.659 5.128 4.470 -0.000 0.000 0.271 82 S C -1.309 173.391 174.600 0.168 0.000 1.161 82 S CA -1.051 57.283 58.200 0.224 0.000 0.820 82 S CB 0.989 64.325 63.200 0.227 0.000 1.137 82 S HN 0.494 nan 8.310 nan 0.000 0.470 83 I N 3.082 123.741 120.570 0.147 0.000 2.416 83 I HA 0.218 4.388 4.170 -0.000 0.000 0.288 83 I C 1.235 177.409 176.117 0.094 0.000 1.051 83 I CA -0.640 60.731 61.300 0.118 0.000 1.375 83 I CB 0.693 38.767 38.000 0.122 0.000 1.407 83 I HN 0.824 nan 8.210 nan 0.000 0.516 84 N N 4.941 123.685 118.700 0.075 0.000 2.439 84 N HA -0.046 4.694 4.740 -0.000 0.000 0.176 84 N C 0.477 176.015 175.510 0.047 0.000 1.029 84 N CA 0.273 53.356 53.050 0.055 0.000 0.886 84 N CB -0.079 38.433 38.487 0.042 0.000 1.057 84 N HN 0.475 nan 8.380 nan 0.000 0.437 85 N N 1.903 120.630 118.700 0.045 0.000 2.444 85 N HA 0.219 4.959 4.740 -0.000 0.000 0.271 85 N C -1.882 173.648 175.510 0.033 0.000 1.069 85 N CA -1.590 51.480 53.050 0.035 0.000 0.965 85 N CB 1.981 40.486 38.487 0.030 0.000 1.092 85 N HN -0.117 nan 8.380 nan 0.000 0.476 86 P HA -0.068 nan 4.420 nan 0.000 0.220 86 P C 0.807 178.113 177.300 0.011 0.000 1.148 86 P CA 1.324 64.439 63.100 0.024 0.000 0.803 86 P CB 0.453 32.166 31.700 0.022 0.000 0.782 87 K N -0.603 119.802 120.400 0.008 0.000 2.026 87 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 87 K C 1.921 178.514 176.600 -0.011 0.000 1.048 87 K CA 1.290 57.576 56.287 -0.002 0.000 0.929 87 K CB -0.875 31.627 32.500 0.003 0.000 0.713 87 K HN -0.003 nan 8.250 nan 0.000 0.439 88 V N 1.576 121.491 119.914 0.000 0.000 2.287 88 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 88 V C 2.310 178.385 176.094 -0.032 0.000 1.053 88 V CA 2.034 64.331 62.300 -0.004 0.000 1.027 88 V CB -0.466 31.370 31.823 0.021 0.000 0.646 88 V HN 0.407 nan 8.190 nan 0.000 0.447 89 E N 0.326 120.516 120.200 -0.017 0.000 2.058 89 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 89 E C 2.293 178.802 176.600 -0.151 0.000 0.997 89 E CA 1.473 57.839 56.400 -0.056 0.000 0.801 89 E CB -0.542 29.180 29.700 0.037 0.000 0.746 89 E HN 0.569 nan 8.360 nan 0.000 0.450 90 G N 0.999 109.748 108.800 -0.085 0.000 2.440 90 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 90 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 90 G C 1.583 176.414 174.900 -0.115 0.000 1.154 90 G CA 0.990 46.035 45.100 -0.091 0.000 0.767 90 G HN 0.257 nan 8.290 nan 0.000 0.552 91 I N 0.018 120.532 120.570 -0.093 0.000 2.202 91 I HA -0.107 4.063 4.170 -0.000 0.000 0.242 91 I C 2.522 178.568 176.117 -0.120 0.000 1.091 91 I CA 0.619 61.869 61.300 -0.085 0.000 1.368 91 I CB -0.151 37.816 38.000 -0.054 0.000 1.058 91 I HN 0.124 nan 8.210 nan 0.000 0.410 92 I N 1.025 121.501 120.570 -0.156 0.000 2.361 92 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 92 I C 2.397 178.338 176.117 -0.293 0.000 1.133 92 I CA 1.654 62.842 61.300 -0.187 0.000 1.413 92 I CB -0.421 37.475 38.000 -0.172 0.000 1.073 92 I HN 0.085 nan 8.210 nan 0.000 0.424 93 K N 0.045 120.192 120.400 -0.421 0.000 2.057 93 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 93 K C 2.132 178.620 176.600 -0.186 0.000 1.050 93 K CA 1.388 57.417 56.287 -0.430 0.000 0.935 93 K CB -0.176 32.077 32.500 -0.413 0.000 0.715 93 K HN 0.340 nan 8.250 nan 0.000 0.439 94 L N 0.927 122.068 121.223 -0.138 0.000 2.131 94 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 94 L C 2.137 178.969 176.870 -0.064 0.000 1.092 94 L CA 0.924 55.717 54.840 -0.080 0.000 0.759 94 L CB -0.194 41.826 42.059 -0.064 0.000 0.903 94 L HN 0.246 nan 8.230 nan 0.000 0.435 95 L N -0.369 120.810 121.223 -0.074 0.000 2.395 95 L HA -0.057 4.283 4.340 -0.000 0.000 0.218 95 L C 1.442 178.290 176.870 -0.038 0.000 1.130 95 L CA 0.262 55.071 54.840 -0.051 0.000 0.826 95 L CB -1.203 40.826 42.059 -0.051 0.000 0.941 95 L HN 0.393 nan 8.230 nan 0.000 0.451 96 N N 0.000 118.673 118.700 -0.045 0.000 1.763 96 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 96 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 96 N CB 0.000 38.494 38.487 0.011 0.000 1.341 96 N HN 0.000 nan 8.380 nan 0.000 0.667