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 1tuk_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcQASQLAVc ASAILSGAKP SGEccGNLRA QQGcFcQYAK DPTYGQYIRS DATA SEQUENCE PHARDTLTSc GLAVPHc 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.624 177.584 0.066 0.000 1.274 1 A CA 0.000 52.060 52.037 0.039 0.000 0.836 1 A CB 0.000 19.026 19.000 0.044 0.000 0.831 2 c N 1.306 119.946 118.600 0.067 0.000 2.203 2 c HA 0.669 5.239 4.570 -0.001 0.000 0.325 2 c C 0.038 174.279 174.090 0.252 0.000 1.156 2 c CA -0.084 56.317 56.329 0.120 0.000 1.597 2 c CB -0.850 41.620 42.510 -0.066 0.000 2.148 2 c HN 0.696 nan 8.230 nan 0.000 0.472 3 Q N 1.205 121.205 119.800 0.334 0.000 2.325 3 Q HA 0.518 4.857 4.340 -0.001 0.000 0.270 3 Q C 0.770 176.874 176.000 0.173 0.000 1.020 3 Q CA -0.314 55.633 55.803 0.240 0.000 0.785 3 Q CB 1.675 30.494 28.738 0.134 0.000 1.259 3 Q HN 0.774 nan 8.270 nan 0.000 0.452 4 A N 1.732 124.618 122.820 0.111 0.000 1.986 4 A HA -0.257 4.063 4.320 -0.001 0.000 0.220 4 A C 1.986 179.390 177.584 -0.300 0.000 1.171 4 A CA 2.285 54.205 52.037 -0.196 0.000 0.640 4 A CB -0.732 18.302 19.000 0.057 0.000 0.811 4 A HN 0.814 nan 8.150 nan 0.000 0.451 5 S N -0.365 115.241 115.700 -0.156 0.000 2.440 5 S HA -0.289 4.180 4.470 -0.001 0.000 0.238 5 S C 1.728 176.232 174.600 -0.160 0.000 1.010 5 S CA 1.515 59.606 58.200 -0.181 0.000 0.972 5 S CB -0.657 62.506 63.200 -0.061 0.000 0.774 5 S HN 0.709 nan 8.310 nan 0.000 0.501 6 Q N 0.496 120.220 119.800 -0.127 0.000 2.368 6 Q HA 0.092 4.432 4.340 -0.001 0.000 0.210 6 Q C 1.561 177.477 176.000 -0.140 0.000 0.982 6 Q CA 1.103 56.855 55.803 -0.086 0.000 0.884 6 Q CB -0.483 28.267 28.738 0.021 0.000 0.933 6 Q HN 0.623 nan 8.270 nan 0.000 0.460 7 L N -0.551 120.516 121.223 -0.260 0.000 2.611 7 L HA 0.159 4.498 4.340 -0.001 0.000 0.229 7 L C 2.026 178.777 176.870 -0.199 0.000 1.137 7 L CA -0.169 54.525 54.840 -0.244 0.000 0.901 7 L CB -0.225 41.616 42.059 -0.363 0.000 1.098 7 L HN 0.142 nan 8.230 nan 0.000 0.456 8 A N 0.199 122.908 122.820 -0.186 0.000 1.948 8 A HA -0.213 4.106 4.320 -0.001 0.000 0.220 8 A C 2.341 179.854 177.584 -0.119 0.000 1.177 8 A CA 1.945 53.883 52.037 -0.164 0.000 0.636 8 A CB -0.713 18.206 19.000 -0.135 0.000 0.815 8 A HN 0.226 nan 8.150 nan 0.000 0.449 9 V N -1.179 118.681 119.914 -0.090 0.000 2.867 9 V HA -0.194 3.925 4.120 -0.001 0.000 0.260 9 V C 1.568 177.624 176.094 -0.065 0.000 1.099 9 V CA 2.064 64.326 62.300 -0.063 0.000 1.122 9 V CB -0.639 31.159 31.823 -0.041 0.000 0.708 9 V HN 0.672 nan 8.190 nan 0.000 0.490 10 c N -0.310 118.240 118.600 -0.083 0.000 3.104 10 c HA 0.520 5.090 4.570 -0.001 0.000 0.284 10 c C 2.560 176.588 174.090 -0.104 0.000 1.326 10 c CA -0.174 56.106 56.329 -0.080 0.000 1.725 10 c CB -0.800 41.665 42.510 -0.074 0.000 2.156 10 c HN 0.662 nan 8.230 nan 0.000 0.638 11 A N 1.171 123.916 122.820 -0.125 0.000 1.940 11 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 11 A C 2.243 179.748 177.584 -0.131 0.000 1.176 11 A CA 2.376 54.322 52.037 -0.150 0.000 0.631 11 A CB -0.585 18.312 19.000 -0.173 0.000 0.814 11 A HN 0.511 nan 8.150 nan 0.000 0.446 12 S N -0.074 115.560 115.700 -0.110 0.000 2.368 12 S HA -0.075 4.394 4.470 -0.001 0.000 0.225 12 S C 2.314 176.842 174.600 -0.121 0.000 1.030 12 S CA 1.277 59.412 58.200 -0.108 0.000 0.999 12 S CB -0.498 62.648 63.200 -0.089 0.000 0.844 12 S HN 0.815 nan 8.310 nan 0.000 0.459 13 A N 1.420 124.179 122.820 -0.101 0.000 1.877 13 A HA -0.020 4.299 4.320 -0.001 0.000 0.216 13 A C 2.096 179.626 177.584 -0.089 0.000 1.186 13 A CA 1.220 53.200 52.037 -0.096 0.000 0.620 13 A CB -0.719 18.243 19.000 -0.064 0.000 0.822 13 A HN 0.476 nan 8.150 nan 0.000 0.443 14 I N -0.469 120.059 120.570 -0.068 0.000 2.286 14 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 14 I C 2.206 178.343 176.117 0.034 0.000 1.115 14 I CA 1.105 62.398 61.300 -0.012 0.000 1.392 14 I CB -0.223 37.751 38.000 -0.044 0.000 1.065 14 I HN 0.271 nan 8.210 nan 0.000 0.418 15 L N -0.422 120.765 121.223 -0.061 0.000 2.209 15 L HA -0.030 4.309 4.340 -0.001 0.000 0.207 15 L C 2.219 179.044 176.870 -0.075 0.000 1.094 15 L CA 1.174 55.985 54.840 -0.048 0.000 0.790 15 L CB -0.241 41.724 42.059 -0.156 0.000 0.932 15 L HN 0.315 nan 8.230 nan 0.000 0.447 16 S N -2.133 113.392 115.700 -0.292 0.000 2.649 16 S HA 0.268 4.738 4.470 -0.001 0.000 0.246 16 S C 1.348 175.432 174.600 -0.861 0.000 1.057 16 S CA 0.400 58.323 58.200 -0.462 0.000 1.051 16 S CB 1.141 64.210 63.200 -0.218 0.000 1.018 16 S HN 0.382 nan 8.310 nan 0.000 0.569 17 G N 1.546 109.868 108.800 -0.797 0.000 2.143 17 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.249 17 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.249 17 G C 0.404 175.190 174.900 -0.190 0.000 0.981 17 G CA 0.037 44.871 45.100 -0.443 0.000 0.665 17 G HN 1.426 nan 8.290 nan 0.000 0.528 18 A N 0.035 122.749 122.820 -0.176 0.000 2.520 18 A HA 0.471 4.790 4.320 -0.001 0.000 0.235 18 A C 0.929 178.472 177.584 -0.068 0.000 1.065 18 A CA 1.041 53.017 52.037 -0.102 0.000 0.764 18 A CB 0.228 19.172 19.000 -0.094 0.000 1.002 18 A HN 0.941 nan 8.150 nan 0.000 0.502 19 K N 2.975 123.348 120.400 -0.046 0.000 2.472 19 K HA 0.118 4.437 4.320 -0.001 0.000 0.280 19 K C -2.108 174.474 176.600 -0.031 0.000 1.028 19 K CA -0.925 55.344 56.287 -0.030 0.000 1.045 19 K CB 0.254 32.741 32.500 -0.021 0.000 0.902 19 K HN 0.520 nan 8.250 nan 0.000 0.478 20 P HA -0.007 nan 4.420 nan 0.000 0.275 20 P C -0.638 176.652 177.300 -0.017 0.000 1.227 20 P CA -0.387 62.699 63.100 -0.024 0.000 0.781 20 P CB 1.137 32.827 31.700 -0.016 0.000 0.906 21 S N 0.951 116.640 115.700 -0.019 0.000 2.600 21 S HA 0.223 4.692 4.470 -0.001 0.000 0.265 21 S C 1.779 176.376 174.600 -0.006 0.000 1.325 21 S CA 0.081 58.273 58.200 -0.014 0.000 1.002 21 S CB 0.216 63.405 63.200 -0.018 0.000 0.921 21 S HN 0.587 nan 8.310 nan 0.000 0.554 22 G N 0.076 108.874 108.800 -0.004 0.000 2.422 22 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.218 22 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.218 22 G C 1.214 176.117 174.900 0.005 0.000 1.146 22 G CA 0.901 46.002 45.100 0.002 0.000 0.769 22 G HN 0.899 nan 8.290 nan 0.000 0.547 23 E N -0.494 119.706 120.200 0.000 0.000 2.072 23 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 23 E C 2.476 179.079 176.600 0.006 0.000 0.985 23 E CA 1.078 57.479 56.400 0.002 0.000 0.801 23 E CB -0.354 29.344 29.700 -0.005 0.000 0.750 23 E HN 0.381 nan 8.360 nan 0.000 0.452 24 c N 0.281 118.881 118.600 -0.001 0.000 2.393 24 c HA -0.210 4.359 4.570 -0.001 0.000 0.276 24 c C 2.854 176.959 174.090 0.024 0.000 1.215 24 c CA 1.271 57.601 56.329 0.002 0.000 1.743 24 c CB -1.295 41.207 42.510 -0.014 0.000 2.044 24 c HN 0.704 nan 8.230 nan 0.000 0.464 25 c N 1.059 119.674 118.600 0.024 0.000 2.425 25 c HA 0.052 4.621 4.570 -0.001 0.000 0.277 25 c C 2.943 177.064 174.090 0.052 0.000 1.280 25 c CA 1.297 57.652 56.329 0.042 0.000 1.744 25 c CB -1.976 40.552 42.510 0.031 0.000 1.989 25 c HN 0.854 nan 8.230 nan 0.000 0.491 26 G N 0.592 109.413 108.800 0.036 0.000 2.408 26 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.217 26 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.217 26 G C 1.406 176.332 174.900 0.044 0.000 1.150 26 G CA 0.960 46.081 45.100 0.034 0.000 0.776 26 G HN 0.594 nan 8.290 nan 0.000 0.542 27 N N 0.212 118.941 118.700 0.049 0.000 2.084 27 N HA -0.004 4.735 4.740 -0.001 0.000 0.190 27 N C 2.199 177.780 175.510 0.119 0.000 1.030 27 N CA 0.735 53.824 53.050 0.065 0.000 0.849 27 N CB -0.244 38.273 38.487 0.050 0.000 1.012 27 N HN 0.248 nan 8.380 nan 0.000 0.423 28 L N 0.386 121.701 121.223 0.153 0.000 2.042 28 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 28 L C 2.517 179.526 176.870 0.232 0.000 1.076 28 L CA 1.118 56.136 54.840 0.297 0.000 0.749 28 L CB -0.338 41.886 42.059 0.275 0.000 0.893 28 L HN 0.212 nan 8.230 nan 0.000 0.432 29 R N 0.199 120.774 120.500 0.124 0.000 2.091 29 R HA -0.195 4.144 4.340 -0.001 0.000 0.238 29 R C 2.279 178.570 176.300 -0.016 0.000 1.136 29 R CA 1.544 57.674 56.100 0.049 0.000 0.959 29 R CB -0.222 30.102 30.300 0.039 0.000 0.856 29 R HN 0.363 nan 8.270 nan 0.000 0.437 30 A N 0.102 122.926 122.820 0.007 0.000 1.968 30 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 30 A C 1.626 179.181 177.584 -0.047 0.000 1.169 30 A CA 0.938 52.966 52.037 -0.016 0.000 0.638 30 A CB 0.007 19.013 19.000 0.010 0.000 0.812 30 A HN 0.353 nan 8.150 nan 0.000 0.446 31 Q N -0.556 119.230 119.800 -0.024 0.000 2.220 31 Q HA 0.074 4.413 4.340 -0.001 0.000 0.205 31 Q C 1.339 177.125 176.000 -0.356 0.000 0.865 31 Q CA 0.021 55.809 55.803 -0.026 0.000 0.960 31 Q CB 0.247 29.137 28.738 0.254 0.000 1.097 31 Q HN 0.774 nan 8.270 nan 0.000 0.493 32 Q N 0.052 119.455 119.800 -0.661 0.000 2.112 32 Q HA -0.163 4.176 4.340 -0.001 0.000 0.206 32 Q C 1.937 177.376 176.000 -0.935 0.000 0.987 32 Q CA 1.589 56.534 55.803 -1.431 0.000 0.858 32 Q CB -0.273 27.999 28.738 -0.777 0.000 0.905 32 Q HN 0.471 nan 8.270 nan 0.000 0.420 33 G N -0.195 108.327 108.800 -0.464 0.000 2.479 33 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.220 33 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.220 33 G C 1.206 175.934 174.900 -0.286 0.000 1.115 33 G CA 0.783 45.708 45.100 -0.292 0.000 0.757 33 G HN 0.374 nan 8.290 nan 0.000 0.560 34 c N 0.259 118.625 118.600 -0.389 0.000 2.618 34 c HA 0.288 4.857 4.570 -0.001 0.000 0.264 34 c C 2.222 176.001 174.090 -0.518 0.000 1.334 34 c CA -0.700 55.301 56.329 -0.546 0.000 1.731 34 c CB -1.228 40.727 42.510 -0.925 0.000 1.852 34 c HN 0.393 nan 8.230 nan 0.000 0.566 35 F N 0.765 120.519 119.950 -0.327 0.000 2.095 35 F HA -0.160 4.366 4.527 -0.002 0.000 0.298 35 F C 2.490 178.264 175.800 -0.043 0.000 1.104 35 F CA 0.969 58.911 58.000 -0.096 0.000 1.232 35 F CB -1.559 37.450 39.000 0.014 0.000 0.987 35 F HN 0.251 nan 8.300 nan 0.000 0.475 36 c N -0.541 118.139 118.600 0.134 0.000 2.432 36 c HA -0.109 4.460 4.570 -0.001 0.000 0.280 36 c C 2.697 176.820 174.090 0.055 0.000 1.353 36 c CA 0.382 56.763 56.329 0.087 0.000 1.766 36 c CB -0.901 41.646 42.510 0.061 0.000 1.924 36 c HN 0.438 nan 8.230 nan 0.000 0.509 37 Q N -0.048 119.747 119.800 -0.008 0.000 2.083 37 Q HA -0.078 4.261 4.340 -0.001 0.000 0.198 37 Q C 1.979 178.047 176.000 0.114 0.000 0.969 37 Q CA 1.478 57.285 55.803 0.005 0.000 0.838 37 Q CB -0.604 28.093 28.738 -0.068 0.000 0.900 37 Q HN 0.720 nan 8.270 nan 0.000 0.436 38 Y N 0.876 121.245 120.300 0.116 0.000 2.193 38 Y HA -0.160 4.389 4.550 -0.002 0.000 0.285 38 Y C 2.344 178.300 175.900 0.094 0.000 1.166 38 Y CA 0.783 58.951 58.100 0.113 0.000 1.181 38 Y CB -1.142 37.392 38.460 0.122 0.000 0.976 38 Y HN 0.121 nan 8.280 nan 0.000 0.520 39 A N -0.179 122.782 122.820 0.235 0.000 2.121 39 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 39 A C 2.036 179.681 177.584 0.103 0.000 1.154 39 A CA 1.186 53.307 52.037 0.140 0.000 0.679 39 A CB -0.458 18.603 19.000 0.101 0.000 0.795 39 A HN 0.425 nan 8.150 nan 0.000 0.458 40 K N 0.202 120.665 120.400 0.105 0.000 2.404 40 K HA 0.024 4.344 4.320 -0.001 0.000 0.194 40 K C -0.018 176.629 176.600 0.079 0.000 1.023 40 K CA -0.132 56.199 56.287 0.073 0.000 1.094 40 K CB 0.175 32.711 32.500 0.060 0.000 0.841 40 K HN 0.444 nan 8.250 nan 0.000 0.523 41 D N 1.867 122.340 120.400 0.122 0.000 2.450 41 D HA -0.017 4.622 4.640 -0.001 0.000 0.247 41 D C -1.856 174.476 176.300 0.053 0.000 1.162 41 D CA -1.365 52.706 54.000 0.118 0.000 0.879 41 D CB 1.399 42.322 40.800 0.205 0.000 1.163 41 D HN -0.089 nan 8.370 nan 0.000 0.472 42 P HA -0.064 nan 4.420 nan 0.000 0.218 42 P C 1.156 178.401 177.300 -0.091 0.000 1.149 42 P CA 1.001 64.081 63.100 -0.033 0.000 0.817 42 P CB 0.306 31.988 31.700 -0.031 0.000 0.785 43 T N -2.059 112.398 114.554 -0.162 0.000 2.852 43 T HA -0.053 4.297 4.350 -0.001 0.000 0.256 43 T C 0.991 175.460 174.700 -0.385 0.000 1.038 43 T CA 1.334 63.205 62.100 -0.381 0.000 1.141 43 T CB -0.549 67.906 68.868 -0.689 0.000 0.869 43 T HN 0.089 nan 8.240 nan 0.000 0.439 44 Y N 0.356 120.726 120.300 0.118 0.000 2.445 44 Y HA 0.442 4.992 4.550 -0.000 0.000 0.247 44 Y C 2.319 178.303 175.900 0.139 0.000 1.129 44 Y CA -0.952 57.286 58.100 0.230 0.000 1.251 44 Y CB -0.523 38.040 38.460 0.171 0.000 1.176 44 Y HN 0.199 nan 8.280 nan 0.000 0.522 45 G N 0.858 109.744 108.800 0.142 0.000 2.442 45 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.219 45 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.219 45 G C 1.566 176.460 174.900 -0.010 0.000 1.141 45 G CA 1.181 46.332 45.100 0.084 0.000 0.763 45 G HN 0.541 nan 8.290 nan 0.000 0.554 46 Q N -0.787 118.917 119.800 -0.161 0.000 2.152 46 Q HA -0.211 4.128 4.340 -0.001 0.000 0.206 46 Q C 2.143 177.967 176.000 -0.293 0.000 0.985 46 Q CA 1.635 57.259 55.803 -0.298 0.000 0.863 46 Q CB -0.601 27.838 28.738 -0.499 0.000 0.904 46 Q HN 0.564 nan 8.270 nan 0.000 0.422 47 Y N 0.813 121.149 120.300 0.060 0.000 2.269 47 Y HA 0.002 4.552 4.550 -0.001 0.000 0.294 47 Y C 2.331 178.248 175.900 0.030 0.000 1.120 47 Y CA 0.161 58.294 58.100 0.055 0.000 1.159 47 Y CB -0.102 38.405 38.460 0.079 0.000 1.024 47 Y HN 0.058 nan 8.280 nan 0.000 0.532 48 I N 0.401 121.077 120.570 0.176 0.000 2.361 48 I HA -0.235 3.935 4.170 -0.001 0.000 0.251 48 I C 1.785 177.923 176.117 0.035 0.000 1.133 48 I CA 1.494 62.846 61.300 0.085 0.000 1.413 48 I CB -0.857 37.207 38.000 0.106 0.000 1.073 48 I HN 0.271 nan 8.210 nan 0.000 0.424 49 R N 0.678 121.194 120.500 0.027 0.000 2.313 49 R HA 0.040 4.379 4.340 -0.001 0.000 0.199 49 R C 1.134 177.427 176.300 -0.012 0.000 0.958 49 R CA 0.024 56.125 56.100 0.002 0.000 1.047 49 R CB 0.022 30.319 30.300 -0.006 0.000 0.955 49 R HN 0.388 nan 8.270 nan 0.000 0.481 50 S N 0.436 116.134 115.700 -0.002 0.000 2.614 50 S HA 0.188 4.657 4.470 -0.001 0.000 0.265 50 S C -1.868 172.709 174.600 -0.039 0.000 1.303 50 S CA -1.331 56.853 58.200 -0.026 0.000 1.000 50 S CB 1.384 64.584 63.200 0.000 0.000 0.935 50 S HN -0.242 nan 8.310 nan 0.000 0.551 51 P HA -0.127 nan 4.420 nan 0.000 0.216 51 P C 1.219 178.502 177.300 -0.029 0.000 1.150 51 P CA 1.364 64.413 63.100 -0.085 0.000 0.837 51 P CB -0.119 31.498 31.700 -0.137 0.000 0.786 52 H N -0.614 118.460 119.070 0.006 0.000 2.387 52 H HA -0.014 4.542 4.556 -0.001 0.000 0.299 52 H C 1.959 177.276 175.328 -0.017 0.000 1.090 52 H CA 1.515 57.562 56.048 -0.000 0.000 1.332 52 H CB -1.037 28.733 29.762 0.012 0.000 1.386 52 H HN 0.062 nan 8.280 nan 0.000 0.516 53 A N 1.207 124.090 122.820 0.104 0.000 1.898 53 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 53 A C 2.528 180.091 177.584 -0.035 0.000 1.181 53 A CA 1.303 53.346 52.037 0.011 0.000 0.620 53 A CB -0.346 18.649 19.000 -0.008 0.000 0.819 53 A HN 0.312 nan 8.150 nan 0.000 0.442 54 R N -0.201 120.284 120.500 -0.025 0.000 2.091 54 R HA -0.132 4.207 4.340 -0.001 0.000 0.238 54 R C 1.592 177.884 176.300 -0.014 0.000 1.136 54 R CA 1.544 57.623 56.100 -0.034 0.000 0.959 54 R CB -0.448 29.836 30.300 -0.026 0.000 0.856 54 R HN 0.458 nan 8.270 nan 0.000 0.437 55 D N -0.323 120.085 120.400 0.013 0.000 2.178 55 D HA -0.109 4.530 4.640 -0.001 0.000 0.201 55 D C 1.740 178.048 176.300 0.013 0.000 0.980 55 D CA 1.355 55.370 54.000 0.024 0.000 0.842 55 D CB -0.276 40.560 40.800 0.060 0.000 0.948 55 D HN 0.194 nan 8.370 nan 0.000 0.472 56 T N 1.226 115.782 114.554 0.003 0.000 2.708 56 T HA -0.062 4.287 4.350 -0.001 0.000 0.266 56 T C 2.231 176.923 174.700 -0.014 0.000 1.037 56 T CA 0.504 62.596 62.100 -0.012 0.000 1.146 56 T CB -0.267 68.583 68.868 -0.030 0.000 0.865 56 T HN 0.127 nan 8.240 nan 0.000 0.435 57 L N 0.745 121.948 121.223 -0.033 0.000 1.990 57 L HA -0.173 4.167 4.340 -0.001 0.000 0.213 57 L C 2.923 179.806 176.870 0.021 0.000 1.072 57 L CA 1.532 56.369 54.840 -0.005 0.000 0.755 57 L CB -1.349 40.691 42.059 -0.031 0.000 0.889 57 L HN 0.302 nan 8.230 nan 0.000 0.432 58 T N -1.046 113.515 114.554 0.011 0.000 2.788 58 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 58 T C 2.126 176.836 174.700 0.017 0.000 1.044 58 T CA 1.584 63.693 62.100 0.015 0.000 1.139 58 T CB -0.115 68.759 68.868 0.010 0.000 0.867 58 T HN 0.255 nan 8.240 nan 0.000 0.454 59 S N 0.367 116.075 115.700 0.013 0.000 2.402 59 S HA -0.086 4.383 4.470 -0.001 0.000 0.229 59 S C 2.102 176.712 174.600 0.016 0.000 1.021 59 S CA 0.670 58.877 58.200 0.012 0.000 0.974 59 S CB -0.399 62.805 63.200 0.006 0.000 0.800 59 S HN 0.581 nan 8.310 nan 0.000 0.484 60 c N 1.012 119.626 118.600 0.023 0.000 2.576 60 c HA 0.381 4.950 4.570 -0.001 0.000 0.267 60 c C 1.942 176.054 174.090 0.037 0.000 1.364 60 c CA -0.064 56.284 56.329 0.032 0.000 1.723 60 c CB -1.441 41.098 42.510 0.049 0.000 1.778 60 c HN 0.744 nan 8.230 nan 0.000 0.572 61 G N 0.756 109.576 108.800 0.033 0.000 2.147 61 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.244 61 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.244 61 G C -0.142 174.784 174.900 0.043 0.000 1.005 61 G CA -0.011 45.108 45.100 0.032 0.000 0.713 61 G HN 0.535 nan 8.290 nan 0.000 0.515 62 L N 0.020 121.280 121.223 0.062 0.000 2.334 62 L HA 0.789 5.128 4.340 -0.001 0.000 0.272 62 L C 1.085 178.003 176.870 0.079 0.000 1.020 62 L CA -0.759 54.134 54.840 0.089 0.000 0.812 62 L CB 1.674 43.831 42.059 0.163 0.000 1.264 62 L HN 0.277 nan 8.230 nan 0.000 0.439 63 A N 1.998 124.863 122.820 0.075 0.000 2.483 63 A HA 0.377 4.696 4.320 -0.001 0.000 0.238 63 A C -0.174 177.453 177.584 0.071 0.000 1.070 63 A CA -0.232 51.836 52.037 0.051 0.000 0.770 63 A CB 0.232 19.252 19.000 0.034 0.000 1.008 63 A HN 0.416 nan 8.150 nan 0.000 0.497 64 V N 5.450 125.364 119.914 -0.001 0.000 2.406 64 V HA 0.301 4.421 4.120 -0.001 0.000 0.272 64 V C -1.596 174.428 176.094 -0.115 0.000 1.043 64 V CA -1.006 61.273 62.300 -0.036 0.000 0.915 64 V CB 0.735 32.510 31.823 -0.080 0.000 0.988 64 V HN 0.927 nan 8.190 nan 0.000 0.466 65 P HA 0.226 nan 4.420 nan 0.000 0.274 65 P C -0.658 176.547 177.300 -0.159 0.000 1.231 65 P CA -0.345 62.727 63.100 -0.047 0.000 0.790 65 P CB 0.560 32.317 31.700 0.094 0.000 0.951 66 H N 0.755 119.855 119.070 0.050 0.000 2.818 66 H HA 0.191 4.747 4.556 -0.001 0.000 0.269 66 H C 0.464 175.813 175.328 0.035 0.000 1.277 66 H CA -0.349 55.721 56.048 0.035 0.000 1.290 66 H CB -0.228 29.549 29.762 0.025 0.000 1.479 66 H HN 0.362 nan 8.280 nan 0.000 0.507 67 c N 0.000 118.673 118.600 0.122 0.000 2.653 67 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 67 c CA 0.000 56.381 56.329 0.087 0.000 1.963 67 c CB 0.000 42.553 42.510 0.072 0.000 2.134 67 c HN 0.000 nan 8.230 nan 0.000 0.568