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 2wy8_1_Q DATA FIRST_RESID 12 DATA SEQUENCE VSIEKAIVRH DERVKSANDA ISKLNEKDSI ENRRLAQREV NKAPMDVKEH DATA SEQUENCE LQKQLDALVA QKDAEK 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.095 176.094 0.002 0.000 1.182 12 V CA 0.000 62.300 62.300 0.001 0.000 1.235 12 V CB 0.000 31.824 31.823 0.001 0.000 1.184 13 S N 0.832 116.532 115.700 0.001 0.000 2.368 13 S HA -0.042 4.428 4.470 0.000 0.000 0.225 13 S C 1.582 176.183 174.600 0.003 0.000 1.030 13 S CA 2.190 60.392 58.200 0.003 0.000 0.999 13 S CB -0.213 62.988 63.200 0.002 0.000 0.844 13 S HN 0.668 nan 8.310 nan 0.000 0.459 14 I N 1.252 121.822 120.570 -0.001 0.000 2.252 14 I HA -0.141 4.029 4.170 0.000 0.000 0.245 14 I C 2.625 178.741 176.117 -0.003 0.000 1.102 14 I CA 1.132 62.429 61.300 -0.004 0.000 1.385 14 I CB -0.312 37.683 38.000 -0.009 0.000 1.064 14 I HN 0.301 nan 8.210 nan 0.000 0.414 15 E N 1.327 121.526 120.200 -0.001 0.000 2.051 15 E HA -0.225 4.125 4.350 0.000 0.000 0.192 15 E C 2.162 178.766 176.600 0.007 0.000 0.991 15 E CA 1.158 57.559 56.400 0.001 0.000 0.799 15 E CB 0.202 29.903 29.700 0.001 0.000 0.748 15 E HN 0.218 nan 8.360 nan 0.000 0.449 16 K N 0.142 120.547 120.400 0.009 0.000 2.063 16 K HA -0.144 4.176 4.320 0.000 0.000 0.208 16 K C 2.086 178.699 176.600 0.022 0.000 1.048 16 K CA 1.168 57.463 56.287 0.013 0.000 0.928 16 K CB -0.481 32.026 32.500 0.011 0.000 0.713 16 K HN 0.190 nan 8.250 nan 0.000 0.442 17 A N 1.478 124.311 122.820 0.022 0.000 1.902 17 A HA -0.121 4.199 4.320 0.000 0.000 0.217 17 A C 2.304 179.919 177.584 0.052 0.000 1.181 17 A CA 1.187 53.245 52.037 0.036 0.000 0.623 17 A CB -0.562 18.454 19.000 0.026 0.000 0.818 17 A HN 0.193 nan 8.150 nan 0.000 0.443 18 I N -0.475 120.109 120.570 0.024 0.000 2.163 18 I HA -0.233 3.937 4.170 0.000 0.000 0.243 18 I C 2.350 178.498 176.117 0.052 0.000 1.085 18 I CA 1.306 62.615 61.300 0.016 0.000 1.347 18 I CB -0.301 37.692 38.000 -0.012 0.000 1.044 18 I HN 0.164 nan 8.210 nan 0.000 0.408 19 V N 0.624 120.562 119.914 0.040 0.000 2.358 19 V HA -0.252 3.868 4.120 0.000 0.000 0.246 19 V C 2.588 178.713 176.094 0.051 0.000 1.047 19 V CA 1.744 64.068 62.300 0.039 0.000 1.035 19 V CB -0.693 31.144 31.823 0.024 0.000 0.658 19 V HN 0.360 nan 8.190 nan 0.000 0.452 20 R N -0.273 120.260 120.500 0.054 0.000 2.081 20 R HA -0.177 4.163 4.340 0.000 0.000 0.235 20 R C 2.402 178.739 176.300 0.063 0.000 1.131 20 R CA 1.739 57.867 56.100 0.046 0.000 0.960 20 R CB -0.961 29.362 30.300 0.038 0.000 0.856 20 R HN 0.654 nan 8.270 nan 0.000 0.436 21 H N 0.326 119.397 119.070 0.001 0.000 2.319 21 H HA -0.115 4.442 4.556 0.000 0.000 0.299 21 H C 1.030 176.359 175.328 0.002 0.000 1.092 21 H CA 2.059 58.108 56.048 0.001 0.000 1.302 21 H CB -0.041 29.721 29.762 -0.001 0.000 1.373 21 H HN 0.227 nan 8.280 nan 0.000 0.497 22 D N 0.602 121.118 120.400 0.193 0.000 2.123 22 D HA -0.138 4.502 4.640 0.000 0.000 0.196 22 D C 2.208 178.536 176.300 0.046 0.000 0.992 22 D CA 1.042 55.111 54.000 0.115 0.000 0.833 22 D CB -0.193 40.652 40.800 0.076 0.000 0.954 22 D HN 0.596 nan 8.370 nan 0.000 0.455 23 E N 0.234 120.451 120.200 0.029 0.000 2.058 23 E HA -0.159 4.191 4.350 0.000 0.000 0.194 23 E C 2.279 178.871 176.600 -0.013 0.000 0.997 23 E CA 0.820 57.225 56.400 0.008 0.000 0.801 23 E CB 0.037 29.741 29.700 0.007 0.000 0.746 23 E HN 0.241 nan 8.360 nan 0.000 0.450 24 R N 0.240 120.715 120.500 -0.041 0.000 2.075 24 R HA -0.076 4.265 4.340 0.000 0.000 0.232 24 R C 2.455 178.714 176.300 -0.068 0.000 1.126 24 R CA 0.992 57.051 56.100 -0.068 0.000 0.963 24 R CB -0.293 29.936 30.300 -0.118 0.000 0.858 24 R HN 0.037 nan 8.270 nan 0.000 0.435 25 V N 1.586 121.454 119.914 -0.076 0.000 2.358 25 V HA -0.257 3.863 4.120 0.000 0.000 0.246 25 V C 2.359 178.453 176.094 0.001 0.000 1.047 25 V CA 1.744 64.024 62.300 -0.034 0.000 1.035 25 V CB -0.435 31.395 31.823 0.013 0.000 0.658 25 V HN 0.292 nan 8.190 nan 0.000 0.452 26 K N -0.042 120.362 120.400 0.007 0.000 2.057 26 K HA -0.200 4.120 4.320 0.000 0.000 0.207 26 K C 2.495 179.097 176.600 0.004 0.000 1.049 26 K CA 1.670 57.964 56.287 0.011 0.000 0.931 26 K CB -0.328 32.180 32.500 0.013 0.000 0.714 26 K HN 0.379 nan 8.250 nan 0.000 0.440 27 S N -0.167 115.530 115.700 -0.004 0.000 2.359 27 S HA -0.171 4.299 4.470 0.000 0.000 0.224 27 S C 1.925 176.523 174.600 -0.005 0.000 1.035 27 S CA 1.387 59.584 58.200 -0.005 0.000 1.018 27 S CB -0.355 62.838 63.200 -0.011 0.000 0.876 27 S HN 0.492 nan 8.310 nan 0.000 0.448 28 A N 1.442 124.258 122.820 -0.007 0.000 1.873 28 A HA -0.120 4.201 4.320 0.000 0.000 0.215 28 A C 1.938 179.525 177.584 0.005 0.000 1.186 28 A CA 2.053 54.088 52.037 -0.003 0.000 0.616 28 A CB -1.333 17.664 19.000 -0.005 0.000 0.823 28 A HN 0.720 nan 8.150 nan 0.000 0.442 29 N N 0.118 118.825 118.700 0.013 0.000 2.036 29 N HA -0.197 4.543 4.740 0.000 0.000 0.195 29 N C 1.147 176.664 175.510 0.012 0.000 1.037 29 N CA 2.131 55.192 53.050 0.019 0.000 0.855 29 N CB -0.272 38.230 38.487 0.026 0.000 1.033 29 N HN 0.397 nan 8.380 nan 0.000 0.423 30 D N -0.329 120.076 120.400 0.009 0.000 2.144 30 D HA -0.030 4.610 4.640 0.000 0.000 0.200 30 D C 1.846 178.148 176.300 0.003 0.000 0.978 30 D CA 1.151 55.154 54.000 0.006 0.000 0.833 30 D CB -0.595 40.208 40.800 0.005 0.000 0.961 30 D HN 0.466 nan 8.370 nan 0.000 0.470 31 A N 0.663 123.484 122.820 0.001 0.000 1.902 31 A HA -0.142 4.178 4.320 0.000 0.000 0.217 31 A C 2.331 179.914 177.584 -0.001 0.000 1.181 31 A CA 0.921 52.958 52.037 -0.001 0.000 0.623 31 A CB -0.704 18.295 19.000 -0.003 0.000 0.818 31 A HN 0.195 nan 8.150 nan 0.000 0.443 32 I N -0.362 120.208 120.570 -0.000 0.000 2.226 32 I HA -0.218 3.952 4.170 0.000 0.000 0.245 32 I C 2.666 178.783 176.117 -0.001 0.000 1.100 32 I CA 1.445 62.743 61.300 -0.002 0.000 1.374 32 I CB -0.290 37.708 38.000 -0.002 0.000 1.057 32 I HN 0.219 nan 8.210 nan 0.000 0.413 33 S N 0.355 116.057 115.700 0.003 0.000 2.382 33 S HA -0.230 4.240 4.470 0.000 0.000 0.228 33 S C 1.990 176.591 174.600 0.002 0.000 1.027 33 S CA 1.362 59.564 58.200 0.003 0.000 0.991 33 S CB -0.228 62.976 63.200 0.006 0.000 0.823 33 S HN 0.341 nan 8.310 nan 0.000 0.469 34 K N 0.791 121.191 120.400 0.001 0.000 2.032 34 K HA -0.109 4.211 4.320 0.000 0.000 0.209 34 K C 2.124 178.723 176.600 -0.001 0.000 1.048 34 K CA 1.178 57.465 56.287 0.000 0.000 0.927 34 K CB -0.303 32.197 32.500 -0.000 0.000 0.712 34 K HN 0.222 nan 8.250 nan 0.000 0.441 35 L N 1.922 123.144 121.223 -0.002 0.000 2.042 35 L HA -0.196 4.145 4.340 0.000 0.000 0.210 35 L C 1.837 178.705 176.870 -0.003 0.000 1.076 35 L CA 1.957 56.795 54.840 -0.003 0.000 0.749 35 L CB -0.960 41.096 42.059 -0.005 0.000 0.893 35 L HN 0.277 nan 8.230 nan 0.000 0.432 36 N N -0.080 118.618 118.700 -0.003 0.000 2.104 36 N HA -0.235 4.505 4.740 0.000 0.000 0.190 36 N C 1.743 177.252 175.510 -0.001 0.000 1.024 36 N CA 1.946 54.995 53.050 -0.002 0.000 0.853 36 N CB -0.122 38.364 38.487 -0.001 0.000 1.008 36 N HN 0.575 nan 8.380 nan 0.000 0.424 37 E N -0.512 119.688 120.200 -0.001 0.000 2.106 37 E HA -0.105 4.245 4.350 0.000 0.000 0.192 37 E C 0.363 176.962 176.600 -0.001 0.000 0.984 37 E CA 0.751 57.151 56.400 -0.000 0.000 0.806 37 E CB 0.097 29.797 29.700 0.000 0.000 0.750 37 E HN 0.247 nan 8.360 nan 0.000 0.458 38 K N 1.366 121.766 120.400 -0.001 0.000 2.651 38 K HA 0.059 4.379 4.320 0.000 0.000 0.259 38 K C -1.956 174.643 176.600 -0.002 0.000 1.017 38 K CA -0.442 55.844 56.287 -0.002 0.000 0.897 38 K CB 1.446 33.945 32.500 -0.001 0.000 1.262 38 K HN -0.230 nan 8.250 nan 0.000 0.460 39 D N 2.823 123.221 120.400 -0.002 0.000 2.346 39 D HA 0.113 4.753 4.640 0.000 0.000 0.260 39 D C -0.797 175.501 176.300 -0.003 0.000 1.252 39 D CA 0.671 54.669 54.000 -0.003 0.000 0.895 39 D CB 0.674 41.472 40.800 -0.003 0.000 1.097 39 D HN 0.526 nan 8.370 nan 0.000 0.489 40 S N 3.273 118.971 115.700 -0.003 0.000 2.618 40 S HA 0.373 4.843 4.470 0.000 0.000 0.277 40 S C 1.160 175.758 174.600 -0.003 0.000 1.138 40 S CA -0.895 57.303 58.200 -0.003 0.000 0.844 40 S CB 0.984 64.182 63.200 -0.002 0.000 1.127 40 S HN 0.192 nan 8.310 nan 0.000 0.474 41 I N 1.339 121.907 120.570 -0.003 0.000 2.226 41 I HA -0.114 4.056 4.170 0.000 0.000 0.245 41 I C 2.650 178.765 176.117 -0.003 0.000 1.100 41 I CA 1.766 63.065 61.300 -0.003 0.000 1.374 41 I CB -1.276 36.722 38.000 -0.003 0.000 1.057 41 I HN 0.982 nan 8.210 nan 0.000 0.413 42 E N 1.038 121.237 120.200 -0.003 0.000 2.058 42 E HA -0.252 4.099 4.350 0.000 0.000 0.194 42 E C 1.840 178.439 176.600 -0.003 0.000 0.997 42 E CA 1.429 57.827 56.400 -0.003 0.000 0.801 42 E CB 0.096 29.795 29.700 -0.002 0.000 0.746 42 E HN 0.430 nan 8.360 nan 0.000 0.450 43 N N 0.444 119.142 118.700 -0.003 0.000 2.244 43 N HA -0.097 4.643 4.740 0.000 0.000 0.183 43 N C 1.754 177.261 175.510 -0.004 0.000 1.016 43 N CA 0.791 53.839 53.050 -0.003 0.000 0.866 43 N CB -0.238 38.248 38.487 -0.003 0.000 0.980 43 N HN 0.161 nan 8.380 nan 0.000 0.430 44 R N 0.642 121.139 120.500 -0.005 0.000 2.081 44 R HA 0.051 4.391 4.340 0.000 0.000 0.235 44 R C 2.212 178.508 176.300 -0.006 0.000 1.131 44 R CA 1.107 57.204 56.100 -0.006 0.000 0.960 44 R CB -0.058 30.239 30.300 -0.006 0.000 0.856 44 R HN 0.224 nan 8.270 nan 0.000 0.436 45 R N 0.352 120.849 120.500 -0.005 0.000 2.075 45 R HA -0.049 4.291 4.340 0.000 0.000 0.232 45 R C 2.341 178.637 176.300 -0.005 0.000 1.126 45 R CA 1.124 57.221 56.100 -0.005 0.000 0.963 45 R CB -0.357 29.941 30.300 -0.004 0.000 0.858 45 R HN 0.167 nan 8.270 nan 0.000 0.435 46 L N 0.207 121.427 121.223 -0.005 0.000 2.046 46 L HA -0.181 4.159 4.340 0.000 0.000 0.208 46 L C 2.678 179.545 176.870 -0.006 0.000 1.077 46 L CA 1.352 56.189 54.840 -0.005 0.000 0.747 46 L CB -0.587 41.470 42.059 -0.004 0.000 0.896 46 L HN 0.266 nan 8.230 nan 0.000 0.432 47 A N -0.477 122.339 122.820 -0.006 0.000 1.873 47 A HA -0.274 4.047 4.320 0.000 0.000 0.215 47 A C 2.217 179.797 177.584 -0.008 0.000 1.186 47 A CA 1.817 53.850 52.037 -0.006 0.000 0.616 47 A CB -0.540 18.456 19.000 -0.007 0.000 0.823 47 A HN 0.393 nan 8.150 nan 0.000 0.442 48 Q N 0.034 119.829 119.800 -0.008 0.000 2.124 48 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 48 Q C 2.160 178.155 176.000 -0.008 0.000 0.977 48 Q CA 2.138 57.936 55.803 -0.008 0.000 0.850 48 Q CB -0.344 28.389 28.738 -0.008 0.000 0.901 48 Q HN 0.662 nan 8.270 nan 0.000 0.429 49 R N -0.311 120.185 120.500 -0.008 0.000 2.070 49 R HA -0.147 4.193 4.340 0.000 0.000 0.233 49 R C 1.775 178.069 176.300 -0.010 0.000 1.137 49 R CA 1.653 57.749 56.100 -0.008 0.000 0.945 49 R CB -0.124 30.172 30.300 -0.007 0.000 0.845 49 R HN 0.221 nan 8.270 nan 0.000 0.430 50 E N 0.252 120.446 120.200 -0.010 0.000 2.106 50 E HA -0.123 4.227 4.350 0.000 0.000 0.192 50 E C 2.124 178.715 176.600 -0.014 0.000 0.984 50 E CA 1.039 57.432 56.400 -0.012 0.000 0.806 50 E CB -0.254 29.440 29.700 -0.010 0.000 0.750 50 E HN 0.226 nan 8.360 nan 0.000 0.458 51 V N 1.936 121.843 119.914 -0.011 0.000 2.287 51 V HA -0.288 3.832 4.120 0.000 0.000 0.248 51 V C 1.890 177.977 176.094 -0.012 0.000 1.053 51 V CA 2.000 64.294 62.300 -0.010 0.000 1.027 51 V CB -0.721 31.097 31.823 -0.008 0.000 0.646 51 V HN 0.290 nan 8.190 nan 0.000 0.447 52 N N -0.388 118.306 118.700 -0.011 0.000 2.289 52 N HA -0.165 4.575 4.740 0.000 0.000 0.184 52 N C 1.602 177.103 175.510 -0.016 0.000 1.016 52 N CA 0.926 53.969 53.050 -0.011 0.000 0.872 52 N CB -0.094 38.387 38.487 -0.009 0.000 0.973 52 N HN 0.493 nan 8.380 nan 0.000 0.433 53 K N 0.367 120.755 120.400 -0.020 0.000 2.444 53 K HA 0.183 4.503 4.320 0.000 0.000 0.193 53 K C 0.224 176.799 176.600 -0.042 0.000 1.024 53 K CA -0.281 55.991 56.287 -0.026 0.000 1.077 53 K CB 0.485 32.971 32.500 -0.023 0.000 0.833 53 K HN 0.114 nan 8.250 nan 0.000 0.517 54 A N 2.721 125.514 122.820 -0.045 0.000 2.366 54 A HA 0.261 4.581 4.320 0.000 0.000 0.249 54 A C -2.358 175.170 177.584 -0.094 0.000 1.084 54 A CA -1.241 50.750 52.037 -0.077 0.000 0.794 54 A CB -0.135 18.832 19.000 -0.055 0.000 1.034 54 A HN -0.063 nan 8.150 nan 0.000 0.491 55 P HA 0.017 nan 4.420 nan 0.000 0.266 55 P C 0.903 178.177 177.300 -0.043 0.000 1.195 55 P CA -0.008 63.000 63.100 -0.153 0.000 0.768 55 P CB 0.354 31.809 31.700 -0.408 0.000 0.838 56 M N 3.075 122.674 119.600 -0.002 0.000 2.202 56 M HA -0.209 4.271 4.480 0.000 0.000 0.262 56 M C 1.270 177.595 176.300 0.042 0.000 1.063 56 M CA 2.036 57.347 55.300 0.018 0.000 1.097 56 M CB -0.354 32.257 32.600 0.019 0.000 1.382 56 M HN 0.360 nan 8.290 nan 0.000 0.413 57 D N -0.121 120.323 120.400 0.074 0.000 2.264 57 D HA -0.123 4.517 4.640 0.000 0.000 0.208 57 D C 1.368 177.721 176.300 0.089 0.000 0.966 57 D CA 1.667 55.718 54.000 0.084 0.000 0.864 57 D CB -0.534 40.327 40.800 0.101 0.000 0.933 57 D HN 0.474 nan 8.370 nan 0.000 0.499 58 V N -3.751 116.223 119.914 0.100 0.000 3.477 58 V HA 0.286 4.406 4.120 0.000 0.000 0.297 58 V C 2.124 178.275 176.094 0.095 0.000 1.433 58 V CA -0.216 62.145 62.300 0.101 0.000 1.052 58 V CB -0.202 31.698 31.823 0.128 0.000 0.895 58 V HN -0.105 nan 8.190 nan 0.000 0.438 59 K N 1.474 121.909 120.400 0.057 0.000 2.032 59 K HA -0.232 4.088 4.320 0.000 0.000 0.209 59 K C 2.151 178.781 176.600 0.049 0.000 1.048 59 K CA 2.184 58.494 56.287 0.039 0.000 0.927 59 K CB -0.136 32.375 32.500 0.017 0.000 0.712 59 K HN 0.692 nan 8.250 nan 0.000 0.441 60 E N -0.566 119.669 120.200 0.057 0.000 2.058 60 E HA -0.302 4.048 4.350 0.000 0.000 0.194 60 E C 1.952 178.586 176.600 0.058 0.000 0.997 60 E CA 1.693 58.122 56.400 0.049 0.000 0.801 60 E CB -0.137 29.593 29.700 0.050 0.000 0.746 60 E HN 0.440 nan 8.360 nan 0.000 0.450 61 H N 0.164 119.241 119.070 0.011 0.000 2.319 61 H HA -0.097 4.459 4.556 0.000 0.000 0.299 61 H C 2.093 177.426 175.328 0.008 0.000 1.092 61 H CA 2.051 58.106 56.048 0.011 0.000 1.302 61 H CB -0.169 29.604 29.762 0.017 0.000 1.373 61 H HN 0.147 nan 8.280 nan 0.000 0.497 62 L N -0.287 120.978 121.223 0.070 0.000 2.093 62 L HA -0.171 4.169 4.340 0.000 0.000 0.208 62 L C 2.613 179.458 176.870 -0.041 0.000 1.085 62 L CA 1.419 56.265 54.840 0.010 0.000 0.755 62 L CB -0.375 41.713 42.059 0.047 0.000 0.904 62 L HN 0.331 nan 8.230 nan 0.000 0.435 63 Q N 0.649 120.432 119.800 -0.028 0.000 2.079 63 Q HA -0.197 4.143 4.340 0.000 0.000 0.200 63 Q C 2.083 178.049 176.000 -0.056 0.000 0.974 63 Q CA 1.692 57.476 55.803 -0.032 0.000 0.840 63 Q CB 0.023 28.752 28.738 -0.015 0.000 0.898 63 Q HN 0.295 nan 8.270 nan 0.000 0.430 64 K N -0.283 120.065 120.400 -0.087 0.000 2.057 64 K HA -0.197 4.123 4.320 0.000 0.000 0.207 64 K C 2.164 178.685 176.600 -0.131 0.000 1.049 64 K CA 1.464 57.686 56.287 -0.109 0.000 0.931 64 K CB -0.145 32.274 32.500 -0.135 0.000 0.714 64 K HN 0.333 nan 8.250 nan 0.000 0.440 65 Q N 0.847 120.538 119.800 -0.182 0.000 2.050 65 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 65 Q C 2.180 178.137 176.000 -0.073 0.000 0.980 65 Q CA 1.274 56.993 55.803 -0.141 0.000 0.840 65 Q CB -0.070 28.582 28.738 -0.144 0.000 0.898 65 Q HN 0.196 nan 8.270 nan 0.000 0.424 66 L N 1.639 122.828 121.223 -0.057 0.000 1.989 66 L HA -0.229 4.112 4.340 0.000 0.000 0.211 66 L C 1.648 178.498 176.870 -0.032 0.000 1.071 66 L CA 2.233 57.052 54.840 -0.035 0.000 0.749 66 L CB -0.789 41.255 42.059 -0.026 0.000 0.890 66 L HN 0.235 nan 8.230 nan 0.000 0.431 67 D N -0.103 120.275 120.400 -0.036 0.000 2.133 67 D HA -0.207 4.433 4.640 0.000 0.000 0.195 67 D C 2.186 178.469 176.300 -0.028 0.000 0.997 67 D CA 1.687 55.670 54.000 -0.029 0.000 0.840 67 D CB -0.347 40.435 40.800 -0.030 0.000 0.947 67 D HN 0.528 nan 8.370 nan 0.000 0.452 68 A N 0.591 123.390 122.820 -0.037 0.000 1.902 68 A HA -0.149 4.171 4.320 0.000 0.000 0.217 68 A C 2.153 179.723 177.584 -0.024 0.000 1.181 68 A CA 1.070 53.089 52.037 -0.031 0.000 0.623 68 A CB -0.711 18.265 19.000 -0.040 0.000 0.818 68 A HN 0.238 nan 8.150 nan 0.000 0.443 69 L N -0.126 121.082 121.223 -0.025 0.000 2.046 69 L HA -0.090 4.250 4.340 0.000 0.000 0.208 69 L C 2.419 179.280 176.870 -0.014 0.000 1.077 69 L CA 1.831 56.660 54.840 -0.018 0.000 0.747 69 L CB -0.574 41.475 42.059 -0.017 0.000 0.896 69 L HN 0.156 nan 8.230 nan 0.000 0.432 70 V N -0.021 119.884 119.914 -0.015 0.000 2.343 70 V HA -0.277 3.843 4.120 0.000 0.000 0.247 70 V C 2.794 178.882 176.094 -0.011 0.000 1.051 70 V CA 1.557 63.849 62.300 -0.012 0.000 1.036 70 V CB -1.299 30.516 31.823 -0.012 0.000 0.654 70 V HN 0.596 nan 8.190 nan 0.000 0.451 71 A N -0.886 121.926 122.820 -0.012 0.000 1.908 71 A HA -0.335 3.985 4.320 0.000 0.000 0.218 71 A C 2.250 179.828 177.584 -0.009 0.000 1.181 71 A CA 2.291 54.322 52.037 -0.011 0.000 0.627 71 A CB -0.580 18.413 19.000 -0.012 0.000 0.818 71 A HN 0.608 nan 8.150 nan 0.000 0.445 72 Q N -0.600 119.195 119.800 -0.010 0.000 2.030 72 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 72 Q C 1.905 177.901 176.000 -0.007 0.000 0.986 72 Q CA 1.764 57.562 55.803 -0.008 0.000 0.843 72 Q CB -0.094 28.639 28.738 -0.009 0.000 0.904 72 Q HN 0.463 nan 8.270 nan 0.000 0.420 73 K N 0.692 121.088 120.400 -0.007 0.000 2.057 73 K HA -0.137 4.183 4.320 0.000 0.000 0.207 73 K C 1.715 178.312 176.600 -0.005 0.000 1.049 73 K CA 1.329 57.612 56.287 -0.006 0.000 0.931 73 K CB -0.420 32.077 32.500 -0.006 0.000 0.714 73 K HN 0.311 nan 8.250 nan 0.000 0.440 74 D N 0.767 121.164 120.400 -0.006 0.000 2.149 74 D HA -0.113 4.527 4.640 0.000 0.000 0.198 74 D C 1.731 178.028 176.300 -0.004 0.000 0.990 74 D CA 1.326 55.323 54.000 -0.005 0.000 0.839 74 D CB -0.050 40.747 40.800 -0.006 0.000 0.948 74 D HN 0.202 nan 8.370 nan 0.000 0.460 75 A N 0.641 123.458 122.820 -0.005 0.000 1.968 75 A HA -0.135 4.185 4.320 0.000 0.000 0.217 75 A C 1.983 179.565 177.584 -0.003 0.000 1.169 75 A CA 1.056 53.091 52.037 -0.004 0.000 0.638 75 A CB -0.356 18.641 19.000 -0.004 0.000 0.812 75 A HN 0.178 nan 8.150 nan 0.000 0.446 76 E N -0.037 120.161 120.200 -0.004 0.000 2.274 76 E HA -0.058 4.292 4.350 0.000 0.000 0.194 76 E C 0.550 177.148 176.600 -0.003 0.000 0.996 76 E CA 0.435 56.834 56.400 -0.003 0.000 0.840 76 E CB 0.051 29.750 29.700 -0.003 0.000 0.772 76 E HN 0.544 nan 8.360 nan 0.000 0.491 77 K N 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