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 1k50_1_C DATA FIRST_RESID 2 DATA SEQUENCE EEVTIKANLI FANGSTQTAE FKGTFEKATS EAYAYADTLK KDNGEWTADV DATA SEQUENCE ADKGYTLNIK FAG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.648 176.600 0.081 0.000 1.382 2 E CA 0.000 56.435 56.400 0.058 0.000 0.976 2 E CB 0.000 29.724 29.700 0.040 0.000 0.812 3 E N 2.484 122.725 120.200 0.067 0.000 2.301 3 E HA 0.403 4.752 4.350 -0.001 0.000 0.275 3 E C -0.120 176.539 176.600 0.099 0.000 1.030 3 E CA -0.135 56.310 56.400 0.076 0.000 0.852 3 E CB 2.086 31.815 29.700 0.048 0.000 1.060 3 E HN 0.247 nan 8.360 nan 0.000 0.401 4 V N -0.790 119.207 119.914 0.138 0.000 3.167 4 V HA 0.703 4.822 4.120 -0.001 0.000 0.310 4 V C -0.322 175.868 176.094 0.161 0.000 1.207 4 V CA -0.858 61.559 62.300 0.194 0.000 1.059 4 V CB 2.134 34.227 31.823 0.449 0.000 1.079 4 V HN 0.537 nan 8.190 nan 0.000 0.446 5 T N 3.322 117.992 114.554 0.193 0.000 2.812 5 T HA 0.671 5.020 4.350 -0.001 0.000 0.282 5 T C -0.766 174.055 174.700 0.200 0.000 0.990 5 T CA -0.156 62.028 62.100 0.139 0.000 0.960 5 T CB 1.091 70.003 68.868 0.073 0.000 0.948 5 T HN 0.592 nan 8.240 nan 0.000 0.438 6 I N 3.471 124.110 120.570 0.115 0.000 2.330 6 I HA 0.357 4.526 4.170 -0.001 0.000 0.289 6 I C 0.345 176.526 176.117 0.107 0.000 1.001 6 I CA -0.882 60.455 61.300 0.062 0.000 1.193 6 I CB 1.274 39.224 38.000 -0.083 0.000 1.345 6 I HN 0.546 nan 8.210 nan 0.000 0.461 7 K N 5.796 126.250 120.400 0.090 0.000 2.262 7 K HA 0.643 4.963 4.320 -0.001 0.000 0.282 7 K C -0.572 176.076 176.600 0.079 0.000 1.066 7 K CA -0.395 55.935 56.287 0.071 0.000 0.901 7 K CB 0.989 33.523 32.500 0.057 0.000 1.089 7 K HN 0.722 nan 8.250 nan 0.000 0.476 8 A N 5.010 127.900 122.820 0.116 0.000 2.256 8 A HA 0.326 4.645 4.320 -0.001 0.000 0.317 8 A C -0.986 176.640 177.584 0.071 0.000 1.318 8 A CA -0.930 51.176 52.037 0.115 0.000 0.894 8 A CB 0.364 19.513 19.000 0.248 0.000 1.165 8 A HN 0.800 nan 8.150 nan 0.000 0.525 9 N N 2.989 121.702 118.700 0.021 0.000 2.462 9 N HA 0.346 5.086 4.740 -0.001 0.000 0.242 9 N C -0.867 174.607 175.510 -0.060 0.000 1.010 9 N CA 0.007 53.053 53.050 -0.006 0.000 0.939 9 N CB 1.282 39.766 38.487 -0.006 0.000 1.127 9 N HN 0.591 nan 8.380 nan 0.000 0.509 10 L N 2.994 124.157 121.223 -0.100 0.000 2.292 10 L HA 0.538 4.878 4.340 -0.001 0.000 0.284 10 L C 0.274 176.888 176.870 -0.427 0.000 1.065 10 L CA -0.451 54.234 54.840 -0.260 0.000 0.806 10 L CB 0.893 42.749 42.059 -0.338 0.000 1.175 10 L HN 0.265 nan 8.230 nan 0.000 0.431 11 I N 3.017 123.384 120.570 -0.338 0.000 2.410 11 I HA 0.341 4.511 4.170 -0.001 0.000 0.286 11 I C -0.540 175.474 176.117 -0.171 0.000 1.009 11 I CA -0.370 60.790 61.300 -0.234 0.000 1.111 11 I CB 1.328 39.291 38.000 -0.061 0.000 1.262 11 I HN 0.324 nan 8.210 nan 0.000 0.443 12 F N 3.230 123.274 119.950 0.157 0.000 2.370 12 F HA 0.411 4.938 4.527 -0.001 0.000 0.324 12 F C 1.615 177.476 175.800 0.102 0.000 1.116 12 F CA -0.362 57.699 58.000 0.102 0.000 1.123 12 F CB 0.926 39.896 39.000 -0.050 0.000 1.238 12 F HN 0.533 nan 8.300 nan 0.000 0.536 13 A N 1.625 124.635 122.820 0.317 0.000 1.958 13 A HA -0.258 4.061 4.320 -0.001 0.000 0.221 13 A C 1.718 179.386 177.584 0.140 0.000 1.178 13 A CA 2.090 54.245 52.037 0.196 0.000 0.642 13 A CB -1.031 18.063 19.000 0.157 0.000 0.816 13 A HN 0.791 nan 8.150 nan 0.000 0.453 14 N N -1.018 117.765 118.700 0.138 0.000 2.362 14 N HA 0.219 4.959 4.740 -0.001 0.000 0.204 14 N C 1.068 176.639 175.510 0.103 0.000 1.166 14 N CA 1.167 54.271 53.050 0.091 0.000 0.831 14 N CB -0.160 38.356 38.487 0.049 0.000 1.008 14 N HN 0.780 nan 8.380 nan 0.000 0.472 15 G N 0.557 109.435 108.800 0.130 0.000 2.304 15 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.252 15 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.252 15 G C 0.267 175.246 174.900 0.131 0.000 1.014 15 G CA 0.613 45.778 45.100 0.108 0.000 0.619 15 G HN 0.845 nan 8.290 nan 0.000 0.525 16 S N 0.528 116.335 115.700 0.179 0.000 2.566 16 S HA 0.535 5.004 4.470 -0.001 0.000 0.280 16 S C 0.297 175.082 174.600 0.308 0.000 1.343 16 S CA 1.094 59.424 58.200 0.217 0.000 1.036 16 S CB 1.425 64.745 63.200 0.201 0.000 0.866 16 S HN 1.864 nan 8.310 nan 0.000 0.526 17 T N -1.033 113.660 114.554 0.231 0.000 2.906 17 T HA 0.691 5.040 4.350 -0.001 0.000 0.295 17 T C -1.067 173.747 174.700 0.190 0.000 1.075 17 T CA -0.868 61.311 62.100 0.132 0.000 1.005 17 T CB 1.799 70.696 68.868 0.048 0.000 1.136 17 T HN 0.901 nan 8.240 nan 0.000 0.498 18 Q N 0.300 120.169 119.800 0.115 0.000 2.386 18 Q HA 0.507 4.847 4.340 -0.001 0.000 0.274 18 Q C -1.782 174.273 176.000 0.092 0.000 1.011 18 Q CA -0.602 55.300 55.803 0.166 0.000 0.867 18 Q CB 2.473 31.423 28.738 0.354 0.000 1.409 18 Q HN 0.851 nan 8.270 nan 0.000 0.395 19 T N 1.360 115.961 114.554 0.079 0.000 2.856 19 T HA 0.885 5.234 4.350 -0.001 0.000 0.283 19 T C -1.307 173.412 174.700 0.032 0.000 1.008 19 T CA -0.370 61.760 62.100 0.051 0.000 0.997 19 T CB 1.547 70.427 68.868 0.021 0.000 0.992 19 T HN 0.634 nan 8.240 nan 0.000 0.454 20 A N 2.500 125.327 122.820 0.011 0.000 2.455 20 A HA 0.707 5.027 4.320 -0.001 0.000 0.300 20 A C -0.929 176.471 177.584 -0.306 0.000 1.040 20 A CA -0.870 51.065 52.037 -0.170 0.000 0.697 20 A CB 1.320 20.229 19.000 -0.151 0.000 1.265 20 A HN 0.768 nan 8.150 nan 0.000 0.407 21 E N 0.844 120.756 120.200 -0.480 0.000 2.195 21 E HA 0.622 4.972 4.350 -0.001 0.000 0.271 21 E C -1.656 174.503 176.600 -0.735 0.000 0.923 21 E CA -0.301 55.864 56.400 -0.391 0.000 0.790 21 E CB 1.939 31.529 29.700 -0.184 0.000 1.155 21 E HN 0.490 nan 8.360 nan 0.000 0.402 22 F N 1.282 121.195 119.950 -0.063 0.000 2.520 22 F HA 0.422 4.948 4.527 -0.001 0.000 0.322 22 F C 0.228 175.992 175.800 -0.059 0.000 1.103 22 F CA -0.897 57.057 58.000 -0.077 0.000 0.926 22 F CB 1.639 40.573 39.000 -0.111 0.000 1.154 22 F HN 0.031 nan 8.300 nan 0.000 0.453 23 K N 1.970 122.422 120.400 0.086 0.000 2.345 23 K HA 0.826 5.146 4.320 -0.001 0.000 0.255 23 K C -0.118 176.515 176.600 0.055 0.000 0.934 23 K CA -0.768 55.552 56.287 0.055 0.000 0.801 23 K CB 2.263 34.774 32.500 0.018 0.000 1.137 23 K HN 0.908 nan 8.250 nan 0.000 0.424 24 G N 0.509 109.342 108.800 0.054 0.000 2.367 24 G HA2 0.008 3.967 3.960 -0.001 0.000 0.272 24 G HA3 0.008 3.967 3.960 -0.001 0.000 0.272 24 G C -0.719 174.218 174.900 0.062 0.000 1.271 24 G CA -0.665 44.462 45.100 0.046 0.000 0.893 24 G HN 0.534 nan 8.290 nan 0.000 0.485 25 T N -1.374 113.214 114.554 0.057 0.000 2.802 25 T HA 0.375 4.724 4.350 -0.001 0.000 0.305 25 T C 1.289 176.047 174.700 0.097 0.000 1.053 25 T CA 0.671 62.829 62.100 0.096 0.000 1.058 25 T CB 0.900 69.818 68.868 0.083 0.000 0.988 25 T HN 0.897 nan 8.240 nan 0.000 0.539 26 F N 0.883 120.845 119.950 0.021 0.000 2.091 26 F HA -0.114 4.412 4.527 -0.001 0.000 0.299 26 F C 2.582 178.335 175.800 -0.077 0.000 1.103 26 F CA 2.331 60.314 58.000 -0.029 0.000 1.228 26 F CB -0.223 38.760 39.000 -0.029 0.000 0.984 26 F HN 0.935 nan 8.300 nan 0.000 0.477 27 E N 0.170 120.445 120.200 0.125 0.000 2.047 27 E HA -0.278 4.072 4.350 -0.001 0.000 0.191 27 E C 2.334 178.868 176.600 -0.110 0.000 0.987 27 E CA 1.382 57.791 56.400 0.014 0.000 0.799 27 E CB -0.274 29.475 29.700 0.081 0.000 0.752 27 E HN 0.442 nan 8.360 nan 0.000 0.449 28 K N 0.064 120.424 120.400 -0.067 0.000 2.025 28 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 28 K C 2.076 178.583 176.600 -0.156 0.000 1.049 28 K CA 1.197 57.434 56.287 -0.084 0.000 0.933 28 K CB -0.190 32.294 32.500 -0.027 0.000 0.714 28 K HN 0.175 nan 8.250 nan 0.000 0.438 29 A N 0.335 123.061 122.820 -0.157 0.000 1.877 29 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 29 A C 2.204 179.549 177.584 -0.398 0.000 1.186 29 A CA 2.187 54.124 52.037 -0.167 0.000 0.620 29 A CB -1.084 17.864 19.000 -0.086 0.000 0.822 29 A HN 0.410 nan 8.150 nan 0.000 0.443 30 T N 0.082 114.301 114.554 -0.559 0.000 2.746 30 T HA -0.116 4.233 4.350 -0.001 0.000 0.267 30 T C 2.263 176.362 174.700 -1.001 0.000 1.039 30 T CA 1.750 63.355 62.100 -0.825 0.000 1.142 30 T CB -0.326 67.992 68.868 -0.918 0.000 0.866 30 T HN 0.481 nan 8.240 nan 0.000 0.444 31 S N 1.116 116.431 115.700 -0.642 0.000 2.382 31 S HA -0.122 4.348 4.470 -0.001 0.000 0.228 31 S C 2.068 176.444 174.600 -0.372 0.000 1.027 31 S CA 1.103 59.049 58.200 -0.422 0.000 0.991 31 S CB -0.276 62.825 63.200 -0.165 0.000 0.823 31 S HN 0.603 nan 8.310 nan 0.000 0.469 32 E N 1.243 121.175 120.200 -0.446 0.000 2.110 32 E HA -0.096 4.253 4.350 -0.001 0.000 0.193 32 E C 2.361 178.446 176.600 -0.859 0.000 0.988 32 E CA 0.984 57.074 56.400 -0.517 0.000 0.804 32 E CB -0.256 29.176 29.700 -0.447 0.000 0.745 32 E HN 0.516 nan 8.360 nan 0.000 0.458 33 A N 0.836 122.958 122.820 -1.162 0.000 1.902 33 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 33 A C 1.847 179.219 177.584 -0.353 0.000 1.181 33 A CA 1.290 52.761 52.037 -0.943 0.000 0.623 33 A CB -0.740 17.883 19.000 -0.629 0.000 0.818 33 A HN 0.226 nan 8.150 nan 0.000 0.443 34 Y N -0.087 120.024 120.300 -0.314 0.000 2.097 34 Y HA -0.150 4.400 4.550 -0.001 0.000 0.282 34 Y C 3.039 178.896 175.900 -0.072 0.000 1.152 34 Y CA 0.360 58.365 58.100 -0.158 0.000 1.136 34 Y CB -1.434 37.050 38.460 0.039 0.000 0.975 34 Y HN 0.338 nan 8.280 nan 0.000 0.498 35 A N -0.464 122.419 122.820 0.105 0.000 1.883 35 A HA -0.283 4.037 4.320 -0.001 0.000 0.217 35 A C 2.188 179.849 177.584 0.129 0.000 1.186 35 A CA 1.894 53.995 52.037 0.107 0.000 0.624 35 A CB -1.482 17.549 19.000 0.052 0.000 0.822 35 A HN 0.507 nan 8.150 nan 0.000 0.444 36 Y N 0.708 120.968 120.300 -0.067 0.000 2.128 36 Y HA -0.122 4.427 4.550 -0.001 0.000 0.284 36 Y C 2.713 178.632 175.900 0.030 0.000 1.154 36 Y CA 1.143 59.242 58.100 -0.001 0.000 1.149 36 Y CB -0.951 37.526 38.460 0.029 0.000 0.976 36 Y HN 0.309 nan 8.280 nan 0.000 0.505 37 A N 0.094 122.784 122.820 -0.217 0.000 1.940 37 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 37 A C 1.972 179.558 177.584 0.004 0.000 1.176 37 A CA 2.061 53.902 52.037 -0.327 0.000 0.631 37 A CB -0.842 17.478 19.000 -1.133 0.000 0.814 37 A HN 0.545 nan 8.150 nan 0.000 0.446 38 D N -0.435 120.062 120.400 0.163 0.000 2.144 38 D HA -0.116 4.524 4.640 -0.001 0.000 0.200 38 D C 2.283 178.701 176.300 0.197 0.000 0.978 38 D CA 1.982 56.182 54.000 0.334 0.000 0.833 38 D CB -0.670 40.308 40.800 0.297 0.000 0.961 38 D HN 0.644 nan 8.370 nan 0.000 0.470 39 T N -1.171 113.449 114.554 0.110 0.000 2.929 39 T HA -0.068 4.282 4.350 -0.001 0.000 0.271 39 T C 2.055 176.769 174.700 0.024 0.000 1.085 39 T CA 0.559 62.706 62.100 0.078 0.000 1.125 39 T CB -0.372 68.556 68.868 0.100 0.000 0.874 39 T HN 0.129 nan 8.240 nan 0.000 0.494 40 L N -0.249 120.960 121.223 -0.023 0.000 2.509 40 L HA 0.238 4.577 4.340 -0.001 0.000 0.222 40 L C 2.671 179.522 176.870 -0.032 0.000 1.123 40 L CA 0.348 55.107 54.840 -0.135 0.000 0.856 40 L CB -0.243 41.589 42.059 -0.379 0.000 0.985 40 L HN 0.194 nan 8.230 nan 0.000 0.456 41 K N 0.618 121.141 120.400 0.205 0.000 2.057 41 K HA -0.226 4.094 4.320 -0.001 0.000 0.207 41 K C 2.022 178.699 176.600 0.129 0.000 1.049 41 K CA 1.175 57.632 56.287 0.282 0.000 0.931 41 K CB -0.140 32.554 32.500 0.324 0.000 0.714 41 K HN 0.169 nan 8.250 nan 0.000 0.440 42 K N 1.239 121.685 120.400 0.076 0.000 2.077 42 K HA -0.224 4.096 4.320 -0.001 0.000 0.213 42 K C 0.818 177.426 176.600 0.013 0.000 1.051 42 K CA 2.064 58.374 56.287 0.038 0.000 0.929 42 K CB 0.009 32.523 32.500 0.022 0.000 0.715 42 K HN 0.129 nan 8.250 nan 0.000 0.451 43 D N -0.610 119.775 120.400 -0.025 0.000 2.368 43 D HA 0.063 4.703 4.640 -0.001 0.000 0.218 43 D C 0.305 176.564 176.300 -0.069 0.000 1.112 43 D CA 0.128 54.095 54.000 -0.056 0.000 0.834 43 D CB 0.448 41.187 40.800 -0.101 0.000 0.953 43 D HN 0.281 nan 8.370 nan 0.000 0.505 44 N N -0.186 118.500 118.700 -0.023 0.000 2.011 44 N HA 0.142 4.881 4.740 -0.001 0.000 0.228 44 N C 0.911 176.553 175.510 0.220 0.000 1.378 44 N CA 0.354 53.420 53.050 0.026 0.000 0.852 44 N CB 2.650 40.999 38.487 -0.229 0.000 1.111 44 N HN 0.153 nan 8.380 nan 0.000 0.497 45 G N 1.658 110.589 108.800 0.218 0.000 2.728 45 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.294 45 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.294 45 G C -0.727 174.369 174.900 0.327 0.000 1.342 45 G CA -0.686 44.550 45.100 0.225 0.000 0.866 45 G HN 0.036 nan 8.290 nan 0.000 0.534 46 E N 0.176 120.477 120.200 0.168 0.000 2.418 46 E HA 0.274 4.623 4.350 -0.001 0.000 0.261 46 E C 0.637 177.277 176.600 0.067 0.000 1.070 46 E CA 0.580 57.014 56.400 0.058 0.000 0.931 46 E CB 0.420 30.075 29.700 -0.074 0.000 0.954 46 E HN 0.645 nan 8.360 nan 0.000 0.439 47 W N 0.222 121.394 121.300 -0.213 0.000 2.799 47 W HA 0.580 5.239 4.660 -0.001 0.000 0.349 47 W C -0.616 175.713 176.519 -0.317 0.000 1.100 47 W CA -0.986 56.068 57.345 -0.484 0.000 1.174 47 W CB 0.429 29.268 29.460 -1.034 0.000 1.427 47 W HN 0.373 nan 8.180 nan 0.000 0.547 48 T N -0.881 113.682 114.554 0.014 0.000 2.907 48 T HA 0.777 5.127 4.350 -0.001 0.000 0.292 48 T C -0.944 173.839 174.700 0.139 0.000 1.043 48 T CA -0.685 61.405 62.100 -0.017 0.000 1.003 48 T CB 1.938 70.770 68.868 -0.061 0.000 1.084 48 T HN 0.866 nan 8.240 nan 0.000 0.483 49 A N 1.320 124.218 122.820 0.131 0.000 2.386 49 A HA 0.769 5.088 4.320 -0.001 0.000 0.311 49 A C -1.077 176.547 177.584 0.067 0.000 1.068 49 A CA -0.766 51.354 52.037 0.139 0.000 0.743 49 A CB 1.605 20.761 19.000 0.260 0.000 1.258 49 A HN 0.988 nan 8.150 nan 0.000 0.429 50 D N 0.691 121.121 120.400 0.049 0.000 2.350 50 D HA 0.552 5.191 4.640 -0.001 0.000 0.245 50 D C -1.149 175.180 176.300 0.049 0.000 1.036 50 D CA -0.194 53.829 54.000 0.038 0.000 0.848 50 D CB 1.857 42.670 40.800 0.023 0.000 1.307 50 D HN 0.266 nan 8.370 nan 0.000 0.469 51 V N 2.412 122.357 119.914 0.052 0.000 2.417 51 V HA 0.834 4.954 4.120 -0.001 0.000 0.291 51 V C 0.232 176.363 176.094 0.062 0.000 1.024 51 V CA -0.386 61.952 62.300 0.063 0.000 0.861 51 V CB 0.743 32.610 31.823 0.073 0.000 0.985 51 V HN 0.813 nan 8.190 nan 0.000 0.436 52 A N 3.068 125.931 122.820 0.071 0.000 2.486 52 A HA 0.746 5.066 4.320 -0.001 0.000 0.289 52 A C 0.108 177.759 177.584 0.112 0.000 1.176 52 A CA -0.261 51.822 52.037 0.077 0.000 0.757 52 A CB 0.962 19.999 19.000 0.062 0.000 1.337 52 A HN 0.915 nan 8.150 nan 0.000 0.423 53 D N 0.051 120.518 120.400 0.111 0.000 2.686 53 D HA -0.179 4.461 4.640 -0.001 0.000 0.235 53 D C 0.119 176.563 176.300 0.240 0.000 1.160 53 D CA 1.655 55.744 54.000 0.149 0.000 0.645 53 D CB -1.522 39.371 40.800 0.156 0.000 1.039 53 D HN 0.737 nan 8.370 nan 0.000 0.423 54 K N -2.086 118.425 120.400 0.185 0.000 3.088 54 K HA -0.202 4.117 4.320 -0.001 0.000 0.273 54 K C 1.107 177.860 176.600 0.255 0.000 1.111 54 K CA 0.912 57.325 56.287 0.209 0.000 0.803 54 K CB -1.796 30.835 32.500 0.219 0.000 1.226 54 K HN 0.906 nan 8.250 nan 0.000 0.485 55 G N -1.229 107.682 108.800 0.186 0.000 2.184 55 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.206 55 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.206 55 G C 0.294 175.130 174.900 -0.107 0.000 0.995 55 G CA 0.145 45.297 45.100 0.086 0.000 0.651 55 G HN 0.278 nan 8.290 nan 0.000 0.511 56 Y N 1.490 121.893 120.300 0.172 0.000 2.457 56 Y HA 0.432 4.982 4.550 -0.001 0.000 0.263 56 Y C 1.334 177.267 175.900 0.055 0.000 1.164 56 Y CA 1.053 59.222 58.100 0.115 0.000 1.274 56 Y CB 0.929 39.458 38.460 0.116 0.000 1.097 56 Y HN 0.158 nan 8.280 nan 0.000 0.523 57 T N 1.708 116.335 114.554 0.121 0.000 2.848 57 T HA 0.565 4.915 4.350 -0.001 0.000 0.285 57 T C -0.877 173.852 174.700 0.048 0.000 0.995 57 T CA -0.517 61.630 62.100 0.080 0.000 0.970 57 T CB 1.188 70.105 68.868 0.083 0.000 0.976 57 T HN -0.127 nan 8.240 nan 0.000 0.441 58 L N 3.883 125.124 121.223 0.030 0.000 2.325 58 L HA 0.519 4.858 4.340 -0.001 0.000 0.281 58 L C -0.172 176.703 176.870 0.009 0.000 1.004 58 L CA -0.969 53.886 54.840 0.025 0.000 0.823 58 L CB 1.352 43.419 42.059 0.014 0.000 1.236 58 L HN 0.489 nan 8.230 nan 0.000 0.415 59 N N 5.272 123.977 118.700 0.009 0.000 2.527 59 N HA 0.430 5.170 4.740 -0.001 0.000 0.236 59 N C -0.653 174.835 175.510 -0.037 0.000 0.999 59 N CA -0.185 52.857 53.050 -0.013 0.000 0.935 59 N CB 1.702 40.189 38.487 0.001 0.000 1.132 59 N HN 0.468 nan 8.380 nan 0.000 0.511 60 I N 1.709 122.219 120.570 -0.100 0.000 2.315 60 I HA 0.173 4.342 4.170 -0.001 0.000 0.291 60 I C 0.396 176.378 176.117 -0.225 0.000 1.006 60 I CA -0.643 60.538 61.300 -0.198 0.000 1.265 60 I CB 0.915 38.675 38.000 -0.400 0.000 1.387 60 I HN 0.072 nan 8.210 nan 0.000 0.475 61 K N 7.100 127.387 120.400 -0.187 0.000 2.307 61 K HA 0.483 4.802 4.320 -0.001 0.000 0.263 61 K C -1.386 175.116 176.600 -0.163 0.000 0.973 61 K CA -0.258 55.961 56.287 -0.113 0.000 0.846 61 K CB 0.690 33.172 32.500 -0.031 0.000 1.100 61 K HN 0.203 nan 8.250 nan 0.000 0.438 62 F N 3.054 123.027 119.950 0.039 0.000 2.404 62 F HA 0.368 4.895 4.527 -0.000 0.000 0.345 62 F C 1.303 177.155 175.800 0.087 0.000 1.110 62 F CA -0.293 57.775 58.000 0.112 0.000 1.130 62 F CB 1.747 40.832 39.000 0.142 0.000 1.129 62 F HN 0.785 nan 8.300 nan 0.000 0.500 63 A N 2.850 125.792 122.820 0.204 0.000 2.067 63 A HA 0.461 4.780 4.320 -0.001 0.000 0.217 63 A C 1.266 178.932 177.584 0.135 0.000 1.156 63 A CA 0.961 53.075 52.037 0.129 0.000 0.683 63 A CB -0.954 18.088 19.000 0.070 0.000 0.808 63 A HN 1.286 nan 8.150 nan 0.000 0.455 64 G N 0.000 108.905 108.800 0.176 0.000 5.446 64 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 64 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 64 G CA 0.000 45.178 45.100 0.130 0.000 0.502 64 G HN 0.000 nan 8.290 nan 0.000 0.925