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 1ht9_1_B DATA FIRST_RESID 0 DATA SEQUENCE MKSPEELKGI FEKYAAKEGD PNNLSKEELK LLLQTEFPSL LKGMSTLDEL DATA SEQUENCE FEELDKNGDG EVSFEEFQVL VKKISQ 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 0 M HA 0.000 nan 4.480 nan 0.000 0.000 0 M C 0.000 176.346 176.300 0.077 0.000 0.000 0 M CA 0.000 55.339 55.300 0.065 0.000 0.000 0 M CB 0.000 32.642 32.600 0.069 0.000 0.000 1 K N 2.848 123.320 120.400 0.120 0.000 2.382 1 K HA 0.221 4.517 4.320 -0.041 0.000 0.275 1 K C -0.111 176.549 176.600 0.099 0.000 1.009 1 K CA 0.349 56.712 56.287 0.127 0.000 0.970 1 K CB 0.909 33.552 32.500 0.239 0.000 0.934 1 K HN 0.418 nan 8.250 nan 0.000 0.479 2 S N 2.643 118.391 115.700 0.080 0.000 2.672 2 S HA 0.359 4.804 4.470 -0.041 0.000 0.276 2 S C -1.842 172.797 174.600 0.065 0.000 1.207 2 S CA -1.232 57.004 58.200 0.059 0.000 1.002 2 S CB 1.262 64.489 63.200 0.045 0.000 0.998 2 S HN 0.375 nan 8.310 nan 0.000 0.542 3 P HA -0.011 nan 4.420 nan 0.000 0.218 3 P C 0.830 178.157 177.300 0.045 0.000 1.149 3 P CA 1.055 64.177 63.100 0.037 0.000 0.817 3 P CB -0.015 31.694 31.700 0.016 0.000 0.785 4 E N -0.259 119.966 120.200 0.042 0.000 2.106 4 E HA -0.177 4.148 4.350 -0.041 0.000 0.192 4 E C 2.032 178.670 176.600 0.062 0.000 0.984 4 E CA 0.884 57.311 56.400 0.044 0.000 0.806 4 E CB -0.619 29.102 29.700 0.034 0.000 0.750 4 E HN 0.395 nan 8.360 nan 0.000 0.458 5 E N 0.511 120.754 120.200 0.071 0.000 2.077 5 E HA -0.183 4.142 4.350 -0.041 0.000 0.193 5 E C 1.853 178.528 176.600 0.126 0.000 0.989 5 E CA 0.766 57.219 56.400 0.088 0.000 0.800 5 E CB -0.054 29.698 29.700 0.086 0.000 0.746 5 E HN 0.224 nan 8.360 nan 0.000 0.452 6 L N 0.743 122.050 121.223 0.139 0.000 2.201 6 L HA -0.167 4.149 4.340 -0.041 0.000 0.212 6 L C 2.619 179.597 176.870 0.180 0.000 1.105 6 L CA 1.082 56.032 54.840 0.184 0.000 0.775 6 L CB -0.235 41.912 42.059 0.147 0.000 0.913 6 L HN 0.110 nan 8.230 nan 0.000 0.440 7 K N 0.014 120.490 120.400 0.127 0.000 2.026 7 K HA -0.158 4.137 4.320 -0.041 0.000 0.208 7 K C 2.066 178.778 176.600 0.187 0.000 1.048 7 K CA 1.459 57.825 56.287 0.131 0.000 0.929 7 K CB -0.400 32.141 32.500 0.068 0.000 0.713 7 K HN 0.306 nan 8.250 nan 0.000 0.439 8 G N 1.732 110.616 108.800 0.140 0.000 2.491 8 G HA2 -0.287 3.648 3.960 -0.041 0.000 0.218 8 G HA3 -0.287 3.648 3.960 -0.041 0.000 0.218 8 G C 1.538 176.532 174.900 0.156 0.000 1.180 8 G CA 1.361 46.534 45.100 0.122 0.000 0.774 8 G HN 0.318 nan 8.290 nan 0.000 0.562 9 I N -0.272 120.420 120.570 0.203 0.000 2.151 9 I HA -0.195 3.950 4.170 -0.041 0.000 0.243 9 I C 2.456 178.785 176.117 0.352 0.000 1.080 9 I CA 1.428 62.903 61.300 0.292 0.000 1.339 9 I CB -0.292 37.887 38.000 0.299 0.000 1.039 9 I HN 0.226 nan 8.210 nan 0.000 0.409 10 F N 1.814 121.872 119.950 0.179 0.000 2.102 10 F HA -0.230 4.269 4.527 -0.047 0.000 0.298 10 F C 2.435 178.312 175.800 0.128 0.000 1.105 10 F CA 1.822 59.913 58.000 0.152 0.000 1.239 10 F CB -0.247 38.809 39.000 0.094 0.000 0.991 10 F HN 0.033 nan 8.300 nan 0.000 0.474 11 E N 0.190 120.519 120.200 0.214 0.000 2.110 11 E HA -0.255 4.070 4.350 -0.041 0.000 0.193 11 E C 2.166 178.727 176.600 -0.066 0.000 0.988 11 E CA 1.309 57.752 56.400 0.071 0.000 0.804 11 E CB -0.231 29.551 29.700 0.138 0.000 0.745 11 E HN 0.439 nan 8.360 nan 0.000 0.458 12 K N 0.399 120.763 120.400 -0.060 0.000 2.002 12 K HA -0.179 4.116 4.320 -0.041 0.000 0.209 12 K C 1.759 178.165 176.600 -0.324 0.000 1.048 12 K CA 1.417 57.573 56.287 -0.218 0.000 0.930 12 K CB -0.134 32.180 32.500 -0.310 0.000 0.714 12 K HN 0.110 nan 8.250 nan 0.000 0.438 13 Y N 0.099 120.322 120.300 -0.128 0.000 2.395 13 Y HA 0.065 4.595 4.550 -0.033 0.000 0.293 13 Y C 2.230 178.007 175.900 -0.206 0.000 1.123 13 Y CA 0.760 58.778 58.100 -0.137 0.000 1.227 13 Y CB -0.078 38.320 38.460 -0.103 0.000 1.012 13 Y HN 0.224 nan 8.280 nan 0.000 0.552 14 A N 0.020 122.697 122.820 -0.238 0.000 2.014 14 A HA 0.008 4.303 4.320 -0.041 0.000 0.218 14 A C 2.244 179.731 177.584 -0.162 0.000 1.163 14 A CA 1.297 53.146 52.037 -0.314 0.000 0.652 14 A CB -0.863 17.762 19.000 -0.625 0.000 0.808 14 A HN 0.330 nan 8.150 nan 0.000 0.449 15 A N -0.814 121.922 122.820 -0.139 0.000 2.235 15 A HA 0.069 4.364 4.320 -0.041 0.000 0.208 15 A C 1.871 179.409 177.584 -0.076 0.000 1.172 15 A CA 0.831 52.814 52.037 -0.091 0.000 0.786 15 A CB -0.194 18.754 19.000 -0.087 0.000 0.804 15 A HN 0.294 nan 8.150 nan 0.000 0.479 16 K N 0.601 120.956 120.400 -0.074 0.000 2.062 16 K HA -0.042 4.253 4.320 -0.041 0.000 0.205 16 K C 0.667 177.246 176.600 -0.034 0.000 1.051 16 K CA 1.332 57.586 56.287 -0.055 0.000 0.941 16 K CB -0.044 32.437 32.500 -0.031 0.000 0.719 16 K HN 0.914 nan 8.250 nan 0.000 0.440 17 E N -1.600 118.583 120.200 -0.028 0.000 2.367 17 E HA 0.478 4.803 4.350 -0.041 0.000 0.273 17 E C 0.225 176.815 176.600 -0.018 0.000 0.903 17 E CA -0.549 55.840 56.400 -0.018 0.000 0.764 17 E CB 1.957 31.651 29.700 -0.009 0.000 1.252 17 E HN 0.094 nan 8.360 nan 0.000 0.446 18 G N 2.176 110.969 108.800 -0.012 0.000 2.566 18 G HA2 -0.314 3.621 3.960 -0.041 0.000 0.280 18 G HA3 -0.314 3.621 3.960 -0.041 0.000 0.280 18 G C -0.397 174.498 174.900 -0.008 0.000 1.225 18 G CA 0.244 45.340 45.100 -0.008 0.000 0.966 18 G HN 0.870 nan 8.290 nan 0.000 0.560 19 D N 2.220 122.618 120.400 -0.003 0.000 2.450 19 D HA 0.275 4.890 4.640 -0.041 0.000 0.247 19 D C -0.472 175.823 176.300 -0.008 0.000 1.162 19 D CA -0.960 53.041 54.000 0.002 0.000 0.879 19 D CB 1.241 42.049 40.800 0.013 0.000 1.163 19 D HN 0.111 nan 8.370 nan 0.000 0.472 20 P HA 0.025 nan 4.420 nan 0.000 0.245 20 P C 0.339 177.628 177.300 -0.017 0.000 1.206 20 P CA 0.288 63.375 63.100 -0.022 0.000 0.781 20 P CB 0.502 32.192 31.700 -0.016 0.000 0.994 21 N N -0.428 118.284 118.700 0.021 0.000 2.299 21 N HA 0.074 4.789 4.740 -0.041 0.000 0.187 21 N C 0.195 175.787 175.510 0.136 0.000 1.099 21 N CA 0.294 53.393 53.050 0.081 0.000 0.867 21 N CB 0.253 38.797 38.487 0.096 0.000 0.974 21 N HN 0.191 nan 8.380 nan 0.000 0.477 22 N N 0.343 119.076 118.700 0.055 0.000 2.265 22 N HA 0.374 5.089 4.740 -0.041 0.000 0.300 22 N C -0.918 174.573 175.510 -0.032 0.000 1.148 22 N CA -0.438 52.667 53.050 0.091 0.000 0.772 22 N CB 2.362 40.904 38.487 0.091 0.000 1.434 22 N HN -0.096 nan 8.380 nan 0.000 0.481 23 L N 1.545 122.765 121.223 -0.004 0.000 2.272 23 L HA 0.301 4.616 4.340 -0.041 0.000 0.289 23 L C 1.031 177.907 176.870 0.011 0.000 1.032 23 L CA -0.432 54.377 54.840 -0.052 0.000 0.810 23 L CB 1.113 43.158 42.059 -0.023 0.000 1.205 23 L HN 0.635 nan 8.230 nan 0.000 0.422 24 S N 2.454 118.152 115.700 -0.003 0.000 2.641 24 S HA 0.154 4.599 4.470 -0.041 0.000 0.261 24 S C 0.953 175.559 174.600 0.010 0.000 1.257 24 S CA -0.556 57.648 58.200 0.008 0.000 0.983 24 S CB 1.314 64.516 63.200 0.003 0.000 0.990 24 S HN 0.683 nan 8.310 nan 0.000 0.572 25 K N 0.338 120.744 120.400 0.009 0.000 2.097 25 K HA -0.144 4.151 4.320 -0.041 0.000 0.205 25 K C 2.177 178.780 176.600 0.005 0.000 1.050 25 K CA 1.569 57.861 56.287 0.008 0.000 0.938 25 K CB -0.293 32.210 32.500 0.006 0.000 0.718 25 K HN 0.819 nan 8.250 nan 0.000 0.442 26 E N 0.624 120.827 120.200 0.005 0.000 2.106 26 E HA -0.199 4.126 4.350 -0.041 0.000 0.192 26 E C 1.429 178.035 176.600 0.011 0.000 0.984 26 E CA 1.384 57.788 56.400 0.007 0.000 0.806 26 E CB 0.165 29.870 29.700 0.008 0.000 0.750 26 E HN 0.378 nan 8.360 nan 0.000 0.458 27 E N 0.075 120.283 120.200 0.013 0.000 2.152 27 E HA -0.148 4.177 4.350 -0.041 0.000 0.192 27 E C 2.068 178.666 176.600 -0.003 0.000 0.983 27 E CA 0.570 56.986 56.400 0.028 0.000 0.818 27 E CB -0.019 29.690 29.700 0.014 0.000 0.758 27 E HN 0.218 nan 8.360 nan 0.000 0.467 28 L N 1.874 123.092 121.223 -0.008 0.000 2.056 28 L HA -0.169 4.146 4.340 -0.041 0.000 0.207 28 L C 2.231 179.078 176.870 -0.038 0.000 1.078 28 L CA 1.849 56.679 54.840 -0.017 0.000 0.749 28 L CB -0.282 41.783 42.059 0.010 0.000 0.901 28 L HN -0.107 nan 8.230 nan 0.000 0.433 29 K N -0.757 119.630 120.400 -0.023 0.000 2.032 29 K HA -0.237 4.058 4.320 -0.041 0.000 0.209 29 K C 2.114 178.685 176.600 -0.048 0.000 1.048 29 K CA 2.050 58.323 56.287 -0.024 0.000 0.927 29 K CB -0.434 32.061 32.500 -0.008 0.000 0.712 29 K HN 0.324 nan 8.250 nan 0.000 0.441 30 L N 1.236 122.429 121.223 -0.049 0.000 2.093 30 L HA -0.044 4.271 4.340 -0.041 0.000 0.208 30 L C 2.060 178.760 176.870 -0.284 0.000 1.085 30 L CA 1.293 56.097 54.840 -0.059 0.000 0.755 30 L CB -0.403 41.695 42.059 0.066 0.000 0.904 30 L HN 0.373 nan 8.230 nan 0.000 0.435 31 L N -1.366 119.570 121.223 -0.479 0.000 2.017 31 L HA -0.228 4.087 4.340 -0.041 0.000 0.208 31 L C 2.350 178.993 176.870 -0.378 0.000 1.073 31 L CA 1.646 55.948 54.840 -0.896 0.000 0.745 31 L CB -0.185 41.557 42.059 -0.529 0.000 0.894 31 L HN 0.289 nan 8.230 nan 0.000 0.432 32 L N -0.840 120.303 121.223 -0.133 0.000 2.072 32 L HA -0.215 4.101 4.340 -0.041 0.000 0.205 32 L C 2.674 179.535 176.870 -0.015 0.000 1.079 32 L CA 1.233 56.091 54.840 0.029 0.000 0.752 32 L CB -0.584 41.501 42.059 0.043 0.000 0.906 32 L HN 0.387 nan 8.230 nan 0.000 0.436 33 Q N -0.448 119.321 119.800 -0.052 0.000 2.135 33 Q HA -0.197 4.119 4.340 -0.041 0.000 0.204 33 Q C 2.050 178.017 176.000 -0.055 0.000 0.981 33 Q CA 2.210 57.991 55.803 -0.036 0.000 0.856 33 Q CB 0.053 28.774 28.738 -0.028 0.000 0.902 33 Q HN 0.518 nan 8.270 nan 0.000 0.425 34 T N 0.294 114.787 114.554 -0.101 0.000 2.852 34 T HA -0.040 4.285 4.350 -0.041 0.000 0.256 34 T C 1.338 175.944 174.700 -0.157 0.000 1.038 34 T CA 0.942 62.990 62.100 -0.086 0.000 1.141 34 T CB 0.033 68.894 68.868 -0.012 0.000 0.869 34 T HN 0.254 nan 8.240 nan 0.000 0.439 35 E N 0.150 120.179 120.200 -0.286 0.000 2.251 35 E HA 0.152 4.477 4.350 -0.041 0.000 0.194 35 E C -0.076 176.026 176.600 -0.830 0.000 0.964 35 E CA 0.532 56.592 56.400 -0.567 0.000 0.868 35 E CB 0.275 29.510 29.700 -0.775 0.000 0.828 35 E HN 0.514 nan 8.360 nan 0.000 0.481 36 F N 1.191 121.113 119.950 -0.047 0.000 2.577 36 F HA 0.264 4.800 4.527 0.014 0.000 0.342 36 F C -1.790 173.992 175.800 -0.029 0.000 1.479 36 F CA -1.616 56.366 58.000 -0.031 0.000 1.110 36 F CB 1.359 40.340 39.000 -0.030 0.000 1.306 36 F HN -0.114 nan 8.300 nan 0.000 0.554 37 P HA -0.109 nan 4.420 nan 0.000 0.226 37 P C 1.217 178.547 177.300 0.050 0.000 1.153 37 P CA 1.099 64.222 63.100 0.038 0.000 0.777 37 P CB 0.152 31.854 31.700 0.004 0.000 0.794 38 S N -1.901 113.839 115.700 0.067 0.000 2.556 38 S HA 0.077 4.522 4.470 -0.041 0.000 0.216 38 S C 1.615 176.248 174.600 0.055 0.000 0.970 38 S CA -0.320 57.911 58.200 0.052 0.000 0.912 38 S CB -0.933 62.294 63.200 0.045 0.000 0.790 38 S HN -0.055 nan 8.310 nan 0.000 0.504 39 L N 1.540 122.810 121.223 0.077 0.000 2.044 39 L HA 0.285 4.601 4.340 -0.041 0.000 0.205 39 L C 1.961 178.845 176.870 0.023 0.000 1.075 39 L CA 1.646 56.513 54.840 0.045 0.000 0.747 39 L CB -0.591 41.488 42.059 0.033 0.000 0.903 39 L HN 0.359 nan 8.230 nan 0.000 0.435 40 L N -0.446 120.793 121.223 0.026 0.000 2.376 40 L HA -0.107 4.208 4.340 -0.041 0.000 0.219 40 L C 2.122 179.000 176.870 0.013 0.000 1.133 40 L CA 0.719 55.568 54.840 0.015 0.000 0.816 40 L CB -0.456 41.611 42.059 0.014 0.000 0.933 40 L HN 0.323 nan 8.230 nan 0.000 0.449 41 K N -0.498 119.911 120.400 0.016 0.000 2.400 41 K HA 0.124 4.420 4.320 -0.041 0.000 0.194 41 K C 1.810 178.417 176.600 0.011 0.000 1.033 41 K CA 0.843 57.138 56.287 0.013 0.000 1.021 41 K CB 0.005 32.513 32.500 0.013 0.000 0.808 41 K HN 0.209 nan 8.250 nan 0.000 0.505 42 G N 1.033 109.840 108.800 0.012 0.000 2.777 42 G HA2 0.072 4.007 3.960 -0.041 0.000 0.211 42 G HA3 0.072 4.007 3.960 -0.041 0.000 0.211 42 G C 0.515 175.418 174.900 0.005 0.000 1.149 42 G CA -0.217 44.888 45.100 0.009 0.000 0.785 42 G HN 0.047 nan 8.290 nan 0.000 0.536 43 M N 1.177 120.780 119.600 0.006 0.000 2.342 43 M HA 0.403 4.858 4.480 -0.041 0.000 0.332 43 M C 0.132 176.437 176.300 0.008 0.000 1.166 43 M CA -0.406 54.897 55.300 0.005 0.000 1.086 43 M CB 2.058 34.661 32.600 0.004 0.000 1.541 43 M HN 0.091 nan 8.290 nan 0.000 0.462 44 S N 0.466 116.173 115.700 0.010 0.000 2.537 44 S HA 0.363 4.809 4.470 -0.041 0.000 0.301 44 S C 0.572 175.184 174.600 0.019 0.000 1.092 44 S CA -0.691 57.517 58.200 0.012 0.000 1.048 44 S CB 1.607 64.812 63.200 0.009 0.000 1.053 44 S HN 0.730 nan 8.310 nan 0.000 0.501 45 T N 3.193 117.759 114.554 0.019 0.000 2.746 45 T HA -0.103 4.222 4.350 -0.041 0.000 0.267 45 T C 1.713 176.436 174.700 0.039 0.000 1.039 45 T CA 1.578 63.693 62.100 0.024 0.000 1.142 45 T CB -0.539 68.340 68.868 0.019 0.000 0.866 45 T HN 0.559 nan 8.240 nan 0.000 0.444 46 L N 1.739 122.985 121.223 0.040 0.000 2.042 46 L HA -0.106 4.209 4.340 -0.041 0.000 0.210 46 L C 1.784 178.707 176.870 0.089 0.000 1.076 46 L CA 1.883 56.759 54.840 0.060 0.000 0.749 46 L CB -0.727 41.355 42.059 0.039 0.000 0.893 46 L HN 0.064 nan 8.230 nan 0.000 0.432 47 D N -0.693 119.743 120.400 0.061 0.000 2.144 47 D HA -0.192 4.423 4.640 -0.041 0.000 0.200 47 D C 2.090 178.459 176.300 0.115 0.000 0.978 47 D CA 1.218 55.266 54.000 0.079 0.000 0.833 47 D CB 0.051 40.873 40.800 0.036 0.000 0.961 47 D HN 0.421 nan 8.370 nan 0.000 0.470 48 E N 0.369 120.613 120.200 0.073 0.000 2.152 48 E HA -0.089 4.236 4.350 -0.041 0.000 0.192 48 E C 1.908 178.544 176.600 0.060 0.000 0.983 48 E CA 0.212 56.646 56.400 0.057 0.000 0.818 48 E CB -0.273 29.445 29.700 0.030 0.000 0.758 48 E HN 0.136 nan 8.360 nan 0.000 0.467 49 L N -0.277 120.990 121.223 0.073 0.000 2.046 49 L HA -0.037 4.279 4.340 -0.041 0.000 0.208 49 L C 2.093 179.002 176.870 0.066 0.000 1.077 49 L CA 1.705 56.579 54.840 0.057 0.000 0.747 49 L CB -0.818 41.280 42.059 0.065 0.000 0.896 49 L HN 0.253 nan 8.230 nan 0.000 0.432 50 F N 0.380 120.335 119.950 0.008 0.000 2.126 50 F HA -0.229 4.264 4.527 -0.057 0.000 0.299 50 F C 2.465 178.270 175.800 0.008 0.000 1.096 50 F CA 1.935 59.944 58.000 0.014 0.000 1.255 50 F CB -0.094 38.916 39.000 0.016 0.000 0.997 50 F HN 0.174 nan 8.300 nan 0.000 0.479 51 E N 0.123 120.392 120.200 0.115 0.000 2.110 51 E HA -0.272 4.054 4.350 -0.041 0.000 0.193 51 E C 2.159 178.722 176.600 -0.060 0.000 0.988 51 E CA 1.354 57.769 56.400 0.025 0.000 0.804 51 E CB -0.445 29.289 29.700 0.057 0.000 0.745 51 E HN 0.638 nan 8.360 nan 0.000 0.458 52 E N 0.712 120.881 120.200 -0.052 0.000 2.110 52 E HA -0.163 4.162 4.350 -0.041 0.000 0.193 52 E C 2.216 178.750 176.600 -0.111 0.000 0.988 52 E CA 0.667 57.027 56.400 -0.066 0.000 0.804 52 E CB 0.032 29.706 29.700 -0.044 0.000 0.745 52 E HN 0.194 nan 8.360 nan 0.000 0.458 53 L N 0.504 121.625 121.223 -0.171 0.000 2.131 53 L HA -0.051 4.264 4.340 -0.041 0.000 0.206 53 L C 1.336 178.056 176.870 -0.250 0.000 1.087 53 L CA 0.482 55.198 54.840 -0.206 0.000 0.767 53 L CB -0.123 41.798 42.059 -0.230 0.000 0.917 53 L HN 0.062 nan 8.230 nan 0.000 0.441 54 D N 0.685 120.863 120.400 -0.370 0.000 2.608 54 D HA -0.001 4.615 4.640 -0.041 0.000 0.224 54 D C 1.157 177.367 176.300 -0.150 0.000 1.123 54 D CA 0.074 53.884 54.000 -0.317 0.000 1.030 54 D CB 0.450 40.975 40.800 -0.459 0.000 1.093 54 D HN -0.086 nan 8.370 nan 0.000 0.497 55 K N 1.520 121.855 120.400 -0.109 0.000 2.097 55 K HA -0.122 4.173 4.320 -0.041 0.000 0.206 55 K C 1.347 177.920 176.600 -0.045 0.000 1.049 55 K CA 0.791 57.037 56.287 -0.068 0.000 0.933 55 K CB -0.234 32.232 32.500 -0.057 0.000 0.717 55 K HN 0.474 nan 8.250 nan 0.000 0.442 56 N N -0.318 118.359 118.700 -0.039 0.000 2.336 56 N HA -0.001 4.714 4.740 -0.041 0.000 0.189 56 N C 0.885 176.390 175.510 -0.008 0.000 1.113 56 N CA 0.879 53.918 53.050 -0.019 0.000 0.858 56 N CB 0.157 38.637 38.487 -0.012 0.000 0.970 56 N HN 0.186 nan 8.380 nan 0.000 0.471 57 G N 1.726 110.520 108.800 -0.009 0.000 2.176 57 G HA2 -0.303 3.632 3.960 -0.041 0.000 0.252 57 G HA3 -0.303 3.632 3.960 -0.041 0.000 0.252 57 G C 0.170 175.094 174.900 0.041 0.000 1.024 57 G CA 0.500 45.611 45.100 0.018 0.000 0.755 57 G HN 0.660 nan 8.290 nan 0.000 0.507 58 D N -0.424 120.000 120.400 0.041 0.000 2.328 58 D HA 0.354 4.969 4.640 -0.041 0.000 0.226 58 D C 1.765 178.123 176.300 0.096 0.000 1.066 58 D CA 0.388 54.421 54.000 0.055 0.000 0.861 58 D CB -0.600 40.223 40.800 0.038 0.000 0.912 58 D HN 1.539 nan 8.370 nan 0.000 0.521 59 G N -0.301 108.597 108.800 0.164 0.000 2.148 59 G HA2 -0.246 3.689 3.960 -0.041 0.000 0.254 59 G HA3 -0.246 3.689 3.960 -0.041 0.000 0.254 59 G C -0.154 174.959 174.900 0.356 0.000 0.981 59 G CA 0.214 45.482 45.100 0.280 0.000 0.670 59 G HN 0.426 nan 8.290 nan 0.000 0.528 60 E N -0.762 119.584 120.200 0.244 0.000 2.340 60 E HA 0.550 4.875 4.350 -0.041 0.000 0.273 60 E C -0.632 176.019 176.600 0.085 0.000 0.891 60 E CA -0.783 55.745 56.400 0.214 0.000 0.757 60 E CB 2.551 32.319 29.700 0.113 0.000 1.231 60 E HN 0.146 nan 8.360 nan 0.000 0.439 61 V N 2.341 122.309 119.914 0.090 0.000 2.350 61 V HA 0.180 4.275 4.120 -0.041 0.000 0.276 61 V C 0.633 176.761 176.094 0.055 0.000 1.028 61 V CA -0.409 61.892 62.300 0.000 0.000 0.860 61 V CB 1.060 32.889 31.823 0.011 0.000 0.990 61 V HN 0.742 nan 8.190 nan 0.000 0.453 62 S N 4.476 120.205 115.700 0.048 0.000 2.655 62 S HA 0.332 4.777 4.470 -0.041 0.000 0.265 62 S C 0.884 175.570 174.600 0.144 0.000 1.240 62 S CA -0.256 57.995 58.200 0.084 0.000 0.986 62 S CB 0.604 63.845 63.200 0.069 0.000 0.985 62 S HN 0.536 nan 8.310 nan 0.000 0.562 63 F N 0.934 120.893 119.950 0.015 0.000 2.216 63 F HA -0.024 4.478 4.527 -0.040 0.000 0.300 63 F C 2.422 178.292 175.800 0.116 0.000 1.085 63 F CA 1.959 59.990 58.000 0.052 0.000 1.326 63 F CB -0.449 38.557 39.000 0.011 0.000 1.027 63 F HN 0.942 nan 8.300 nan 0.000 0.497 64 E N 0.217 120.446 120.200 0.048 0.000 2.051 64 E HA -0.256 4.069 4.350 -0.041 0.000 0.192 64 E C 2.046 178.598 176.600 -0.079 0.000 0.991 64 E CA 1.750 58.117 56.400 -0.055 0.000 0.799 64 E CB -0.254 29.452 29.700 0.010 0.000 0.748 64 E HN 0.578 nan 8.360 nan 0.000 0.449 65 E N -0.343 119.842 120.200 -0.026 0.000 2.153 65 E HA -0.183 4.142 4.350 -0.041 0.000 0.194 65 E C 1.788 178.375 176.600 -0.023 0.000 0.988 65 E CA 0.840 57.216 56.400 -0.039 0.000 0.811 65 E CB -0.227 29.448 29.700 -0.042 0.000 0.746 65 E HN 0.345 nan 8.360 nan 0.000 0.466 66 F N 1.751 121.602 119.950 -0.165 0.000 2.333 66 F HA -0.189 4.312 4.527 -0.044 0.000 0.300 66 F C 2.116 177.792 175.800 -0.206 0.000 1.083 66 F CA 0.790 58.694 58.000 -0.161 0.000 1.395 66 F CB 0.273 39.191 39.000 -0.135 0.000 1.056 66 F HN -0.070 nan 8.300 nan 0.000 0.529 67 Q N 0.019 119.662 119.800 -0.261 0.000 2.226 67 Q HA -0.135 4.180 4.340 -0.041 0.000 0.204 67 Q C 2.486 178.328 176.000 -0.263 0.000 0.975 67 Q CA 1.281 56.899 55.803 -0.308 0.000 0.866 67 Q CB -0.903 27.687 28.738 -0.248 0.000 0.915 67 Q HN 0.399 nan 8.270 nan 0.000 0.440 68 V N 0.778 120.562 119.914 -0.217 0.000 2.515 68 V HA -0.196 3.899 4.120 -0.041 0.000 0.250 68 V C 2.151 178.114 176.094 -0.219 0.000 1.058 68 V CA 1.100 63.293 62.300 -0.179 0.000 1.064 68 V CB -0.489 31.255 31.823 -0.132 0.000 0.675 68 V HN 0.211 nan 8.190 nan 0.000 0.461 69 L N -0.275 120.754 121.223 -0.323 0.000 2.179 69 L HA -0.002 4.314 4.340 -0.041 0.000 0.208 69 L C 2.299 178.938 176.870 -0.385 0.000 1.096 69 L CA 1.576 56.208 54.840 -0.348 0.000 0.779 69 L CB -0.320 41.482 42.059 -0.428 0.000 0.922 69 L HN 0.102 nan 8.230 nan 0.000 0.443 70 V N -0.201 119.404 119.914 -0.515 0.000 2.490 70 V HA -0.272 3.823 4.120 -0.041 0.000 0.250 70 V C 2.642 178.612 176.094 -0.206 0.000 1.061 70 V CA 1.566 63.644 62.300 -0.370 0.000 1.064 70 V CB -0.706 30.906 31.823 -0.351 0.000 0.670 70 V HN 0.422 nan 8.190 nan 0.000 0.461 71 K N 0.129 120.420 120.400 -0.181 0.000 2.147 71 K HA -0.167 4.128 4.320 -0.041 0.000 0.205 71 K C 2.126 178.667 176.600 -0.098 0.000 1.049 71 K CA 1.230 57.446 56.287 -0.118 0.000 0.936 71 K CB -0.144 32.294 32.500 -0.105 0.000 0.722 71 K HN 0.492 nan 8.250 nan 0.000 0.446 72 K N 0.353 120.685 120.400 -0.112 0.000 2.228 72 K HA 0.059 4.354 4.320 -0.041 0.000 0.202 72 K C 0.822 177.382 176.600 -0.067 0.000 1.051 72 K CA 0.260 56.498 56.287 -0.081 0.000 0.960 72 K CB 0.041 32.493 32.500 -0.080 0.000 0.743 72 K HN 0.064 nan 8.250 nan 0.000 0.458 73 I N 2.761 123.284 120.570 -0.079 0.000 2.662 73 I HA -0.175 3.970 4.170 -0.041 0.000 0.285 73 I C 1.778 177.874 176.117 -0.037 0.000 1.161 73 I CA -0.252 61.015 61.300 -0.054 0.000 1.415 73 I CB 0.849 38.815 38.000 -0.057 0.000 1.385 73 I HN 0.249 nan 8.210 nan 0.000 0.552 74 S N 5.440 121.126 115.700 -0.023 0.000 2.492 74 S HA -0.240 4.205 4.470 -0.041 0.000 0.234 74 S C 0.673 175.265 174.600 -0.013 0.000 1.050 74 S CA 0.900 59.090 58.200 -0.016 0.000 1.203 74 S CB -0.364 62.830 63.200 -0.009 0.000 1.161 74 S HN 0.809 nan 8.310 nan 0.000 0.417 75 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 75 Q HA 0.000 4.315 4.340 -0.041 0.000 0.214 75 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 75 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 75 Q HN 0.000 nan 8.270 nan 0.000 0.481