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 1bg8_1_C DATA FIRST_RESID 10 DATA SEQUENCE KKPVNSWTcE DFLAVDESFQ PTAVGFAEAL NNKDKPEDAV LDVQGIATVT DATA SEQUENCE PAIVQAcTQD KQANFKDKVK GEWDKI 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 K HA 0.000 nan 4.320 nan 0.000 0.000 10 K C 0.000 176.661 176.600 0.101 0.000 0.000 10 K CA 0.000 56.328 56.287 0.068 0.000 0.000 10 K CB 0.000 32.523 32.500 0.039 0.000 0.000 11 K N 3.289 123.793 120.400 0.174 0.000 2.349 11 K HA 0.253 4.481 4.320 -0.152 0.000 0.288 11 K C -2.399 174.336 176.600 0.225 0.000 1.058 11 K CA -1.837 54.589 56.287 0.232 0.000 0.953 11 K CB 0.962 33.669 32.500 0.344 0.000 0.997 11 K HN -0.022 nan 8.250 nan 0.000 0.477 12 P HA -0.093 nan 4.420 nan 0.000 0.266 12 P C 0.641 177.870 177.300 -0.118 0.000 1.193 12 P CA -0.220 62.889 63.100 0.015 0.000 0.770 12 P CB 0.647 32.366 31.700 0.032 0.000 0.836 13 V N 2.321 122.040 119.914 -0.326 0.000 2.490 13 V HA -0.214 3.815 4.120 -0.152 0.000 0.250 13 V C 1.849 177.799 176.094 -0.240 0.000 1.061 13 V CA 1.699 63.586 62.300 -0.689 0.000 1.064 13 V CB -1.017 30.482 31.823 -0.540 0.000 0.670 13 V HN 0.636 nan 8.190 nan 0.000 0.461 14 N N -0.225 118.427 118.700 -0.079 0.000 2.573 14 N HA -0.069 4.580 4.740 -0.152 0.000 0.187 14 N C 1.274 176.821 175.510 0.061 0.000 1.107 14 N CA 0.910 53.956 53.050 -0.007 0.000 0.918 14 N CB 0.113 38.593 38.487 -0.012 0.000 0.966 14 N HN 0.384 nan 8.380 nan 0.000 0.448 15 S N -0.573 115.193 115.700 0.110 0.000 2.559 15 S HA 0.107 4.486 4.470 -0.152 0.000 0.226 15 S C -0.216 174.572 174.600 0.313 0.000 1.000 15 S CA -0.532 57.773 58.200 0.176 0.000 0.948 15 S CB 0.324 63.613 63.200 0.148 0.000 0.870 15 S HN 0.278 nan 8.310 nan 0.000 0.497 16 W N 4.073 125.449 121.300 0.127 0.000 2.181 16 W HA 0.316 4.901 4.660 -0.124 0.000 0.335 16 W C 1.143 177.756 176.519 0.156 0.000 1.310 16 W CA -0.988 56.435 57.345 0.131 0.000 1.226 16 W CB -0.141 29.416 29.460 0.162 0.000 1.155 16 W HN 0.060 nan 8.180 nan 0.000 0.565 17 T N -0.854 113.874 114.554 0.290 0.000 2.881 17 T HA 0.175 4.434 4.350 -0.152 0.000 0.278 17 T C 1.010 175.851 174.700 0.234 0.000 0.982 17 T CA -0.768 61.465 62.100 0.222 0.000 0.989 17 T CB 1.006 69.945 68.868 0.118 0.000 1.058 17 T HN 0.480 nan 8.240 nan 0.000 0.529 18 c N 0.525 119.262 118.600 0.229 0.000 2.410 18 c HA -0.052 4.426 4.570 -0.152 0.000 0.281 18 c C 2.757 176.933 174.090 0.143 0.000 1.318 18 c CA 0.871 57.349 56.329 0.248 0.000 1.776 18 c CB -1.485 41.157 42.510 0.220 0.000 1.942 18 c HN 0.982 nan 8.230 nan 0.000 0.508 19 E N 0.544 120.778 120.200 0.058 0.000 2.047 19 E HA -0.180 4.079 4.350 -0.152 0.000 0.191 19 E C 1.693 178.216 176.600 -0.128 0.000 0.987 19 E CA 1.244 57.628 56.400 -0.027 0.000 0.799 19 E CB -0.168 29.509 29.700 -0.037 0.000 0.752 19 E HN 0.641 nan 8.360 nan 0.000 0.449 20 D N 0.540 120.827 120.400 -0.189 0.000 2.092 20 D HA -0.186 4.362 4.640 -0.152 0.000 0.193 20 D C 1.776 177.713 176.300 -0.605 0.000 0.994 20 D CA 0.868 54.571 54.000 -0.494 0.000 0.828 20 D CB -0.448 39.909 40.800 -0.738 0.000 0.963 20 D HN 0.102 nan 8.370 nan 0.000 0.450 21 F N 1.642 121.246 119.950 -0.577 0.000 2.161 21 F HA -0.140 4.299 4.527 -0.147 0.000 0.300 21 F C 2.114 177.728 175.800 -0.310 0.000 1.089 21 F CA 1.041 58.725 58.000 -0.527 0.000 1.282 21 F CB -0.420 38.232 39.000 -0.579 0.000 1.010 21 F HN -0.115 nan 8.300 nan 0.000 0.485 22 L N -0.266 120.777 121.223 -0.300 0.000 2.275 22 L HA -0.075 4.174 4.340 -0.152 0.000 0.215 22 L C 2.517 179.199 176.870 -0.314 0.000 1.119 22 L CA 0.822 55.451 54.840 -0.351 0.000 0.790 22 L CB -0.961 41.004 42.059 -0.157 0.000 0.919 22 L HN 0.241 nan 8.230 nan 0.000 0.443 23 A N -0.605 122.031 122.820 -0.307 0.000 2.169 23 A HA 0.119 4.347 4.320 -0.152 0.000 0.212 23 A C 1.001 178.429 177.584 -0.261 0.000 1.153 23 A CA 0.043 51.923 52.037 -0.261 0.000 0.756 23 A CB -0.174 18.671 19.000 -0.259 0.000 0.813 23 A HN 0.099 nan 8.150 nan 0.000 0.471 24 V N 1.604 121.327 119.914 -0.318 0.000 2.555 24 V HA 0.062 4.090 4.120 -0.152 0.000 0.286 24 V C 0.193 176.203 176.094 -0.141 0.000 1.044 24 V CA -0.570 61.608 62.300 -0.202 0.000 1.026 24 V CB 0.835 32.587 31.823 -0.118 0.000 0.981 24 V HN 0.504 nan 8.190 nan 0.000 0.480 25 D N 3.137 123.513 120.400 -0.039 0.000 2.571 25 D HA -0.064 4.485 4.640 -0.152 0.000 0.231 25 D C 1.240 177.552 176.300 0.019 0.000 1.133 25 D CA 0.576 54.581 54.000 0.009 0.000 0.862 25 D CB 0.668 41.526 40.800 0.097 0.000 1.179 25 D HN 0.710 nan 8.370 nan 0.000 0.474 26 E N 0.935 121.119 120.200 -0.026 0.000 2.136 26 E HA -0.283 3.976 4.350 -0.152 0.000 0.202 26 E C 1.772 178.365 176.600 -0.011 0.000 1.019 26 E CA 1.858 58.236 56.400 -0.037 0.000 0.819 26 E CB 0.054 29.733 29.700 -0.036 0.000 0.739 26 E HN 0.593 nan 8.360 nan 0.000 0.458 27 S N -0.838 114.858 115.700 -0.007 0.000 2.447 27 S HA -0.103 4.276 4.470 -0.152 0.000 0.233 27 S C 1.351 175.781 174.600 -0.282 0.000 1.006 27 S CA 0.661 58.780 58.200 -0.134 0.000 0.957 27 S CB -0.105 62.991 63.200 -0.173 0.000 0.773 27 S HN 0.202 nan 8.310 nan 0.000 0.507 28 F N 1.391 121.363 119.950 0.037 0.000 2.653 28 F HA 0.429 4.861 4.527 -0.157 0.000 0.304 28 F C 2.224 178.104 175.800 0.134 0.000 1.092 28 F CA -0.616 57.430 58.000 0.077 0.000 1.279 28 F CB 0.047 39.084 39.000 0.061 0.000 1.044 28 F HN 0.146 nan 8.300 nan 0.000 0.564 29 Q N 0.441 120.363 119.800 0.204 0.000 2.123 29 Q HA -0.077 4.171 4.340 -0.152 0.000 0.199 29 Q C -0.649 175.600 176.000 0.414 0.000 0.966 29 Q CA 1.189 57.174 55.803 0.303 0.000 0.845 29 Q CB -0.938 27.828 28.738 0.047 0.000 0.907 29 Q HN 0.256 nan 8.270 nan 0.000 0.439 30 P HA -0.098 nan 4.420 nan 0.000 0.220 30 P C 0.875 178.322 177.300 0.245 0.000 1.148 30 P CA 1.297 64.539 63.100 0.237 0.000 0.803 30 P CB 0.008 31.791 31.700 0.137 0.000 0.782 31 T N -0.622 114.081 114.554 0.249 0.000 2.812 31 T HA -0.055 4.204 4.350 -0.152 0.000 0.264 31 T C 1.925 176.830 174.700 0.341 0.000 1.042 31 T CA 1.513 63.782 62.100 0.282 0.000 1.140 31 T CB -0.810 68.269 68.868 0.353 0.000 0.870 31 T HN 0.044 nan 8.240 nan 0.000 0.445 32 A N 0.910 123.969 122.820 0.398 0.000 1.930 32 A HA -0.006 4.222 4.320 -0.152 0.000 0.217 32 A C 2.535 180.411 177.584 0.487 0.000 1.175 32 A CA 1.086 53.371 52.037 0.414 0.000 0.627 32 A CB -0.867 18.468 19.000 0.558 0.000 0.815 32 A HN 0.353 nan 8.150 nan 0.000 0.443 33 V N -0.228 119.959 119.914 0.456 0.000 2.307 33 V HA -0.144 3.884 4.120 -0.152 0.000 0.245 33 V C 2.804 178.982 176.094 0.139 0.000 1.045 33 V CA 1.946 64.419 62.300 0.289 0.000 1.024 33 V CB -1.340 30.649 31.823 0.276 0.000 0.651 33 V HN 0.589 nan 8.190 nan 0.000 0.449 34 G N -1.232 107.666 108.800 0.163 0.000 2.422 34 G HA2 -0.274 3.594 3.960 -0.152 0.000 0.218 34 G HA3 -0.274 3.594 3.960 -0.152 0.000 0.218 34 G C 1.558 176.492 174.900 0.056 0.000 1.140 34 G CA 0.730 45.871 45.100 0.068 0.000 0.775 34 G HN 0.451 nan 8.290 nan 0.000 0.545 35 F N 2.290 122.244 119.950 0.007 0.000 2.102 35 F HA 0.012 4.502 4.527 -0.062 0.000 0.298 35 F C 2.840 178.583 175.800 -0.096 0.000 1.105 35 F CA 1.539 59.520 58.000 -0.032 0.000 1.239 35 F CB -0.192 38.801 39.000 -0.011 0.000 0.991 35 F HN 0.221 nan 8.300 nan 0.000 0.474 36 A N -0.173 122.727 122.820 0.134 0.000 1.933 36 A HA -0.195 4.034 4.320 -0.152 0.000 0.218 36 A C 2.150 179.613 177.584 -0.202 0.000 1.175 36 A CA 1.840 53.831 52.037 -0.078 0.000 0.628 36 A CB -0.837 17.994 19.000 -0.282 0.000 0.814 36 A HN 0.539 nan 8.150 nan 0.000 0.444 37 E N -0.298 119.773 120.200 -0.215 0.000 2.051 37 E HA -0.149 4.109 4.350 -0.152 0.000 0.192 37 E C 2.423 178.858 176.600 -0.276 0.000 0.991 37 E CA 0.987 57.211 56.400 -0.294 0.000 0.799 37 E CB -0.314 29.170 29.700 -0.360 0.000 0.748 37 E HN 0.606 nan 8.360 nan 0.000 0.449 38 A N 1.748 124.413 122.820 -0.258 0.000 1.865 38 A HA -0.202 4.026 4.320 -0.152 0.000 0.217 38 A C 2.235 179.658 177.584 -0.268 0.000 1.191 38 A CA 1.108 52.987 52.037 -0.264 0.000 0.623 38 A CB -0.844 17.976 19.000 -0.299 0.000 0.826 38 A HN 0.184 nan 8.150 nan 0.000 0.444 39 L N -0.931 120.104 121.223 -0.314 0.000 1.971 39 L HA -0.286 3.963 4.340 -0.152 0.000 0.215 39 L C 2.119 178.876 176.870 -0.189 0.000 1.072 39 L CA 2.394 57.076 54.840 -0.264 0.000 0.758 39 L CB -0.621 41.297 42.059 -0.234 0.000 0.889 39 L HN 0.602 nan 8.230 nan 0.000 0.433 40 N N -1.026 117.562 118.700 -0.187 0.000 2.063 40 N HA -0.013 4.636 4.740 -0.152 0.000 0.238 40 N C 0.275 175.684 175.510 -0.167 0.000 1.094 40 N CA -0.353 52.601 53.050 -0.159 0.000 1.128 40 N CB -0.121 38.270 38.487 -0.160 0.000 1.498 40 N HN 0.112 nan 8.380 nan 0.000 0.563 41 N N 2.578 121.163 118.700 -0.193 0.000 2.195 41 N HA -0.135 4.513 4.740 -0.152 0.000 0.280 41 N C -0.856 174.535 175.510 -0.197 0.000 1.236 41 N CA 0.864 53.791 53.050 -0.205 0.000 1.151 41 N CB -0.574 37.734 38.487 -0.299 0.000 1.466 41 N HN 0.399 nan 8.380 nan 0.000 0.485 42 K N -0.145 120.167 120.400 -0.148 0.000 2.435 42 K HA 0.311 4.539 4.320 -0.152 0.000 0.251 42 K C -0.457 176.085 176.600 -0.096 0.000 0.954 42 K CA -0.930 55.279 56.287 -0.131 0.000 0.820 42 K CB 2.105 34.526 32.500 -0.132 0.000 1.292 42 K HN -0.165 nan 8.250 nan 0.000 0.436 43 D N 1.970 122.318 120.400 -0.085 0.000 2.556 43 D HA 0.113 4.661 4.640 -0.152 0.000 0.260 43 D C -0.402 175.861 176.300 -0.061 0.000 1.329 43 D CA -0.023 53.939 54.000 -0.063 0.000 1.088 43 D CB 0.163 40.932 40.800 -0.052 0.000 0.925 43 D HN 0.408 nan 8.370 nan 0.000 0.247 44 K N 0.609 120.976 120.400 -0.056 0.000 2.316 44 K HA 0.304 4.533 4.320 -0.152 0.000 0.251 44 K C -2.056 174.509 176.600 -0.057 0.000 0.934 44 K CA -1.817 54.439 56.287 -0.052 0.000 0.802 44 K CB 2.902 35.378 32.500 -0.040 0.000 1.171 44 K HN -0.188 nan 8.250 nan 0.000 0.426 45 P HA -0.297 nan 4.420 nan 0.000 0.218 45 P C 0.982 178.249 177.300 -0.054 0.000 1.154 45 P CA 1.498 64.559 63.100 -0.065 0.000 0.872 45 P CB 0.203 31.866 31.700 -0.061 0.000 0.790 46 E N -0.796 119.378 120.200 -0.043 0.000 2.268 46 E HA -0.177 4.081 4.350 -0.152 0.000 0.195 46 E C 0.813 177.393 176.600 -0.033 0.000 0.995 46 E CA 1.181 57.560 56.400 -0.034 0.000 0.836 46 E CB -0.682 29.002 29.700 -0.028 0.000 0.763 46 E HN 0.345 nan 8.360 nan 0.000 0.491 47 D N 0.981 121.358 120.400 -0.038 0.000 2.423 47 D HA 0.147 4.696 4.640 -0.152 0.000 0.208 47 D C 0.312 176.587 176.300 -0.043 0.000 1.068 47 D CA 0.295 54.274 54.000 -0.035 0.000 0.860 47 D CB 0.466 41.246 40.800 -0.032 0.000 0.992 47 D HN 0.166 nan 8.370 nan 0.000 0.504 48 A N 1.696 124.481 122.820 -0.058 0.000 2.561 48 A HA 0.182 4.410 4.320 -0.152 0.000 0.251 48 A C 0.358 177.906 177.584 -0.061 0.000 1.062 48 A CA 0.351 52.343 52.037 -0.075 0.000 0.761 48 A CB 0.189 19.132 19.000 -0.095 0.000 0.986 48 A HN -0.025 nan 8.150 nan 0.000 0.510 49 V N 4.253 124.132 119.914 -0.058 0.000 2.630 49 V HA 0.355 4.384 4.120 -0.152 0.000 0.305 49 V C 0.223 176.291 176.094 -0.044 0.000 1.046 49 V CA -0.735 61.544 62.300 -0.035 0.000 0.934 49 V CB 1.829 33.645 31.823 -0.012 0.000 1.003 49 V HN 0.795 nan 8.190 nan 0.000 0.451 50 L N 3.662 124.874 121.223 -0.020 0.000 2.277 50 L HA 0.469 4.718 4.340 -0.152 0.000 0.284 50 L C -0.702 176.190 176.870 0.037 0.000 1.028 50 L CA -0.271 54.564 54.840 -0.009 0.000 0.835 50 L CB 1.151 43.208 42.059 -0.003 0.000 1.215 50 L HN 0.696 nan 8.230 nan 0.000 0.425 51 D N 4.152 124.599 120.400 0.078 0.000 2.479 51 D HA 0.079 4.628 4.640 -0.152 0.000 0.218 51 D C 0.964 177.361 176.300 0.163 0.000 1.131 51 D CA -0.274 53.814 54.000 0.146 0.000 0.916 51 D CB 1.402 42.361 40.800 0.265 0.000 1.022 51 D HN 0.323 nan 8.370 nan 0.000 0.515 52 V N 3.520 123.497 119.914 0.105 0.000 2.759 52 V HA -0.198 3.830 4.120 -0.152 0.000 0.256 52 V C 2.370 178.522 176.094 0.096 0.000 1.080 52 V CA 1.507 63.864 62.300 0.095 0.000 1.101 52 V CB -0.337 31.523 31.823 0.061 0.000 0.698 52 V HN 0.542 nan 8.190 nan 0.000 0.477 53 Q N 0.015 119.867 119.800 0.085 0.000 2.083 53 Q HA -0.059 4.189 4.340 -0.152 0.000 0.198 53 Q C 2.289 178.321 176.000 0.054 0.000 0.969 53 Q CA 1.641 57.477 55.803 0.056 0.000 0.838 53 Q CB -0.432 28.326 28.738 0.034 0.000 0.900 53 Q HN 0.617 nan 8.270 nan 0.000 0.436 54 G N 0.618 109.476 108.800 0.097 0.000 2.418 54 G HA2 -0.247 3.622 3.960 -0.152 0.000 0.217 54 G HA3 -0.247 3.622 3.960 -0.152 0.000 0.217 54 G C 1.349 176.349 174.900 0.166 0.000 1.158 54 G CA 0.868 45.984 45.100 0.027 0.000 0.771 54 G HN 0.351 nan 8.290 nan 0.000 0.545 55 I N 1.223 121.999 120.570 0.344 0.000 2.315 55 I HA -0.099 3.980 4.170 -0.152 0.000 0.248 55 I C 3.205 179.438 176.117 0.194 0.000 1.117 55 I CA 0.867 62.367 61.300 0.332 0.000 1.404 55 I CB -0.044 38.106 38.000 0.249 0.000 1.071 55 I HN 0.241 nan 8.210 nan 0.000 0.419 56 A N -0.188 122.709 122.820 0.129 0.000 1.930 56 A HA -0.173 4.055 4.320 -0.152 0.000 0.217 56 A C 2.365 179.987 177.584 0.063 0.000 1.175 56 A CA 2.249 54.338 52.037 0.086 0.000 0.627 56 A CB -0.884 18.151 19.000 0.059 0.000 0.815 56 A HN 0.344 nan 8.150 nan 0.000 0.443 57 T N -1.238 113.336 114.554 0.032 0.000 2.851 57 T HA -0.058 4.201 4.350 -0.152 0.000 0.262 57 T C 1.770 176.469 174.700 -0.003 0.000 1.043 57 T CA 1.425 63.520 62.100 -0.008 0.000 1.140 57 T CB -0.187 68.642 68.868 -0.065 0.000 0.872 57 T HN 0.156 nan 8.240 nan 0.000 0.446 58 V N 1.337 121.252 119.914 0.001 0.000 3.129 58 V HA -0.071 3.957 4.120 -0.152 0.000 0.259 58 V C 2.300 178.476 176.094 0.135 0.000 1.116 58 V CA 1.553 63.871 62.300 0.030 0.000 1.127 58 V CB -0.767 31.059 31.823 0.005 0.000 0.742 58 V HN 0.532 nan 8.190 nan 0.000 0.474 59 T N 1.353 116.012 114.554 0.174 0.000 2.737 59 T HA -0.066 4.192 4.350 -0.152 0.000 0.265 59 T C -0.165 174.678 174.700 0.238 0.000 1.038 59 T CA 1.970 64.221 62.100 0.252 0.000 1.144 59 T CB -1.132 67.891 68.868 0.259 0.000 0.866 59 T HN 0.489 nan 8.240 nan 0.000 0.434 60 P HA -0.021 nan 4.420 nan 0.000 0.216 60 P C 1.491 178.861 177.300 0.118 0.000 1.150 60 P CA 1.241 64.411 63.100 0.117 0.000 0.837 60 P CB -0.216 31.526 31.700 0.070 0.000 0.786 61 A N -0.562 122.318 122.820 0.101 0.000 1.883 61 A HA -0.204 4.025 4.320 -0.152 0.000 0.217 61 A C 2.210 179.875 177.584 0.134 0.000 1.186 61 A CA 1.692 53.782 52.037 0.088 0.000 0.624 61 A CB -1.680 17.351 19.000 0.052 0.000 0.822 61 A HN 0.135 nan 8.150 nan 0.000 0.444 62 I N -0.643 120.041 120.570 0.190 0.000 2.315 62 I HA -0.183 3.896 4.170 -0.152 0.000 0.248 62 I C 2.302 178.640 176.117 0.369 0.000 1.117 62 I CA 0.868 62.319 61.300 0.252 0.000 1.404 62 I CB -0.268 37.884 38.000 0.254 0.000 1.071 62 I HN 0.145 nan 8.210 nan 0.000 0.419 63 V N 0.482 120.632 119.914 0.393 0.000 2.343 63 V HA -0.332 3.696 4.120 -0.152 0.000 0.247 63 V C 2.474 178.677 176.094 0.181 0.000 1.051 63 V CA 2.085 64.570 62.300 0.309 0.000 1.036 63 V CB -0.632 31.278 31.823 0.144 0.000 0.654 63 V HN 0.491 nan 8.190 nan 0.000 0.451 64 Q N -0.150 119.733 119.800 0.139 0.000 2.016 64 Q HA -0.178 4.071 4.340 -0.152 0.000 0.200 64 Q C 2.293 178.353 176.000 0.101 0.000 0.978 64 Q CA 2.003 57.863 55.803 0.095 0.000 0.833 64 Q CB -0.399 28.381 28.738 0.071 0.000 0.895 64 Q HN 0.604 nan 8.270 nan 0.000 0.427 65 A N -0.053 122.837 122.820 0.116 0.000 1.917 65 A HA -0.259 3.969 4.320 -0.152 0.000 0.219 65 A C 2.340 180.002 177.584 0.130 0.000 1.182 65 A CA 1.705 53.807 52.037 0.110 0.000 0.633 65 A CB -1.229 17.836 19.000 0.108 0.000 0.819 65 A HN 0.658 nan 8.150 nan 0.000 0.448 66 c N -1.596 117.116 118.600 0.187 0.000 2.432 66 c HA -0.034 4.444 4.570 -0.152 0.000 0.280 66 c C 3.008 177.180 174.090 0.136 0.000 1.353 66 c CA 1.443 57.895 56.329 0.204 0.000 1.766 66 c CB -1.447 41.271 42.510 0.347 0.000 1.924 66 c HN 0.658 nan 8.230 nan 0.000 0.509 67 T N 0.259 114.879 114.554 0.109 0.000 2.788 67 T HA -0.171 4.088 4.350 -0.152 0.000 0.268 67 T C 1.648 176.380 174.700 0.053 0.000 1.044 67 T CA 1.395 63.534 62.100 0.064 0.000 1.139 67 T CB -0.200 68.698 68.868 0.049 0.000 0.867 67 T HN 0.660 nan 8.240 nan 0.000 0.454 68 Q N 0.021 119.857 119.800 0.059 0.000 2.360 68 Q HA 0.102 4.351 4.340 -0.152 0.000 0.202 68 Q C -0.114 175.917 176.000 0.051 0.000 0.915 68 Q CA 0.264 56.095 55.803 0.048 0.000 0.943 68 Q CB 0.569 29.334 28.738 0.045 0.000 1.064 68 Q HN 0.174 nan 8.270 nan 0.000 0.511 69 D N -0.147 120.292 120.400 0.065 0.000 2.978 69 D HA 0.115 4.664 4.640 -0.152 0.000 0.268 69 D C 0.052 176.399 176.300 0.077 0.000 1.252 69 D CA -0.058 53.981 54.000 0.065 0.000 0.771 69 D CB 0.318 41.160 40.800 0.070 0.000 1.361 69 D HN -0.123 nan 8.370 nan 0.000 0.558 70 K N -0.187 120.252 120.400 0.063 0.000 2.362 70 K HA -0.067 4.162 4.320 -0.152 0.000 0.200 70 K C 1.126 177.766 176.600 0.067 0.000 1.046 70 K CA 0.954 57.279 56.287 0.064 0.000 0.952 70 K CB 0.389 32.912 32.500 0.039 0.000 0.753 70 K HN 0.329 nan 8.250 nan 0.000 0.466 71 Q N -0.136 119.701 119.800 0.062 0.000 2.282 71 Q HA 0.207 4.456 4.340 -0.152 0.000 0.206 71 Q C -0.101 175.946 176.000 0.079 0.000 0.878 71 Q CA -0.434 55.407 55.803 0.063 0.000 0.944 71 Q CB 1.053 29.819 28.738 0.047 0.000 1.100 71 Q HN 0.174 nan 8.270 nan 0.000 0.509 72 A N 1.559 124.433 122.820 0.089 0.000 2.366 72 A HA 0.087 4.316 4.320 -0.152 0.000 0.249 72 A C 0.092 177.752 177.584 0.127 0.000 1.084 72 A CA -0.392 51.700 52.037 0.093 0.000 0.794 72 A CB 0.225 19.278 19.000 0.088 0.000 1.034 72 A HN 0.289 nan 8.150 nan 0.000 0.491 73 N N 0.788 119.555 118.700 0.112 0.000 2.475 73 N HA -0.009 4.640 4.740 -0.152 0.000 0.267 73 N C 0.660 176.271 175.510 0.170 0.000 1.169 73 N CA -0.067 53.067 53.050 0.141 0.000 0.947 73 N CB 0.267 38.807 38.487 0.088 0.000 1.061 73 N HN 0.617 nan 8.380 nan 0.000 0.466 74 F N 6.031 126.039 119.950 0.097 0.000 2.095 74 F HA -0.159 4.278 4.527 -0.151 0.000 0.298 74 F C 2.337 178.127 175.800 -0.017 0.000 1.104 74 F CA 1.710 59.744 58.000 0.056 0.000 1.232 74 F CB -0.183 38.914 39.000 0.162 0.000 0.987 74 F HN 0.632 nan 8.300 nan 0.000 0.475 75 K N -0.155 120.068 120.400 -0.296 0.000 2.148 75 K HA -0.181 4.048 4.320 -0.152 0.000 0.204 75 K C 1.505 177.937 176.600 -0.280 0.000 1.050 75 K CA 1.910 57.919 56.287 -0.463 0.000 0.942 75 K CB -0.512 31.838 32.500 -0.249 0.000 0.724 75 K HN 0.213 nan 8.250 nan 0.000 0.446 76 D N 0.992 121.311 120.400 -0.135 0.000 2.183 76 D HA -0.073 4.476 4.640 -0.152 0.000 0.203 76 D C 1.769 178.029 176.300 -0.067 0.000 0.969 76 D CA 0.733 54.686 54.000 -0.078 0.000 0.842 76 D CB 0.103 40.889 40.800 -0.024 0.000 0.957 76 D HN 0.125 nan 8.370 nan 0.000 0.484 77 K N 0.621 120.985 120.400 -0.060 0.000 2.097 77 K HA -0.035 4.194 4.320 -0.152 0.000 0.206 77 K C 2.134 178.697 176.600 -0.061 0.000 1.049 77 K CA 0.240 56.516 56.287 -0.018 0.000 0.933 77 K CB -0.481 32.051 32.500 0.053 0.000 0.717 77 K HN 0.090 nan 8.250 nan 0.000 0.442 78 V N 1.892 121.678 119.914 -0.213 0.000 2.307 78 V HA -0.246 3.782 4.120 -0.152 0.000 0.245 78 V C 2.212 178.285 176.094 -0.035 0.000 1.045 78 V CA 1.691 63.877 62.300 -0.188 0.000 1.024 78 V CB -0.331 31.226 31.823 -0.443 0.000 0.651 78 V HN 0.346 nan 8.190 nan 0.000 0.449 79 K N 0.265 120.616 120.400 -0.082 0.000 2.063 79 K HA -0.144 4.085 4.320 -0.152 0.000 0.208 79 K C 2.242 178.882 176.600 0.066 0.000 1.048 79 K CA 1.620 57.898 56.287 -0.016 0.000 0.928 79 K CB -0.711 31.755 32.500 -0.056 0.000 0.713 79 K HN 0.552 nan 8.250 nan 0.000 0.442 80 G N 1.760 110.581 108.800 0.035 0.000 2.434 80 G HA2 -0.254 3.615 3.960 -0.152 0.000 0.214 80 G HA3 -0.254 3.615 3.960 -0.152 0.000 0.214 80 G C 1.404 176.343 174.900 0.064 0.000 1.202 80 G CA 0.488 45.616 45.100 0.046 0.000 0.788 80 G HN 0.137 nan 8.290 nan 0.000 0.539 81 E N -0.037 120.204 120.200 0.068 0.000 2.070 81 E HA -0.141 4.117 4.350 -0.152 0.000 0.197 81 E C 1.994 178.629 176.600 0.058 0.000 1.004 81 E CA 0.638 57.074 56.400 0.061 0.000 0.805 81 E CB -0.515 29.232 29.700 0.078 0.000 0.744 81 E HN 0.632 nan 8.360 nan 0.000 0.451 82 W N 1.779 123.062 121.300 -0.028 0.000 2.342 82 W HA -0.209 4.379 4.660 -0.121 0.000 0.297 82 W C 1.178 177.685 176.519 -0.020 0.000 1.213 82 W CA 1.740 59.070 57.345 -0.026 0.000 1.251 82 W CB -0.168 29.266 29.460 -0.043 0.000 1.136 82 W HN 0.063 nan 8.180 nan 0.000 0.526 83 D N 0.107 120.604 120.400 0.161 0.000 2.084 83 D HA -0.146 4.403 4.640 -0.152 0.000 0.196 83 D C 1.480 177.772 176.300 -0.014 0.000 0.985 83 D CA 1.365 55.421 54.000 0.093 0.000 0.826 83 D CB -0.608 40.244 40.800 0.086 0.000 0.978 83 D HN -0.148 nan 8.370 nan 0.000 0.456 84 K N 1.599 121.988 120.400 -0.018 0.000 2.686 84 K HA 0.053 4.281 4.320 -0.152 0.000 0.244 84 K C -0.086 176.458 176.600 -0.092 0.000 1.262 84 K CA -0.032 56.231 56.287 -0.039 0.000 1.199 84 K CB -1.226 31.264 32.500 -0.016 0.000 1.428 84 K HN 0.215 nan 8.250 nan 0.000 0.247 85 I N 0.000 120.481 120.570 -0.149 0.000 2.984 85 I HA 0.000 4.079 4.170 -0.152 0.000 0.288 85 I CA 0.000 61.162 61.300 -0.230 0.000 1.566 85 I CB 0.000 37.912 38.000 -0.147 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494