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 1vbw_1_A DATA FIRST_RESID 1 DATA SEQUENCE SRcQGKSSWP QLVGSTGAAA KAVIERENPR VRAVIIKVGS GATKDFRcDR DATA SEQUENCE VRVWVTERGI VARPPTIG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.624 174.600 0.041 0.000 1.055 1 S CA 0.000 58.220 58.200 0.033 0.000 1.107 1 S CB 0.000 63.215 63.200 0.025 0.000 0.593 2 R N -0.336 120.196 120.500 0.053 0.000 2.574 2 R HA 0.611 4.868 4.340 -0.139 0.000 0.266 2 R C 0.535 176.883 176.300 0.080 0.000 1.157 2 R CA -0.173 55.963 56.100 0.060 0.000 1.187 2 R CB 0.270 30.607 30.300 0.062 0.000 1.179 2 R HN 0.440 nan 8.270 nan 0.000 0.600 3 c N -0.596 118.053 118.600 0.082 0.000 5.102 3 c HA -0.138 4.349 4.570 -0.139 0.000 0.236 3 c C 0.361 174.496 174.090 0.075 0.000 1.316 3 c CA 0.275 56.666 56.329 0.102 0.000 1.394 3 c CB -2.395 40.217 42.510 0.171 0.000 1.902 3 c HN 0.768 nan 8.230 nan 0.000 0.644 4 Q N 0.077 119.909 119.800 0.055 0.000 2.396 4 Q HA 0.496 4.753 4.340 -0.139 0.000 0.221 4 Q C 0.864 176.885 176.000 0.035 0.000 1.025 4 Q CA 1.013 56.837 55.803 0.037 0.000 0.946 4 Q CB 0.724 29.479 28.738 0.028 0.000 1.224 4 Q HN 1.043 nan 8.270 nan 0.000 0.539 5 G N 0.689 109.497 108.800 0.014 0.000 2.660 5 G HA2 -0.240 3.637 3.960 -0.139 0.000 0.247 5 G HA3 -0.240 3.637 3.960 -0.139 0.000 0.247 5 G C -1.015 173.859 174.900 -0.043 0.000 1.328 5 G CA -0.529 44.575 45.100 0.007 0.000 0.884 5 G HN 0.590 nan 8.290 nan 0.000 0.531 6 K N -0.184 120.168 120.400 -0.079 0.000 2.451 6 K HA 0.445 4.682 4.320 -0.139 0.000 0.280 6 K C 1.347 177.717 176.600 -0.384 0.000 1.020 6 K CA 0.725 56.839 56.287 -0.288 0.000 1.008 6 K CB 0.167 32.435 32.500 -0.388 0.000 0.917 6 K HN 1.120 nan 8.250 nan 0.000 0.478 7 S N 0.783 116.204 115.700 -0.466 0.000 2.733 7 S HA 0.195 4.582 4.470 -0.139 0.000 0.247 7 S C -0.351 174.104 174.600 -0.241 0.000 1.043 7 S CA -0.595 57.461 58.200 -0.239 0.000 1.066 7 S CB 0.706 63.888 63.200 -0.030 0.000 1.045 7 S HN 0.302 nan 8.310 nan 0.000 0.586 8 S N 0.944 116.303 115.700 -0.570 0.000 2.541 8 S HA 0.547 4.934 4.470 -0.139 0.000 0.280 8 S C -1.740 172.601 174.600 -0.432 0.000 1.112 8 S CA -0.639 57.422 58.200 -0.232 0.000 0.925 8 S CB 0.967 64.100 63.200 -0.110 0.000 1.067 8 S HN 0.533 nan 8.310 nan 0.000 0.479 9 W N 3.990 125.307 121.300 0.029 0.000 1.950 9 W HA 0.245 4.894 4.660 -0.018 0.000 0.289 9 W C -2.308 174.227 176.519 0.028 0.000 0.883 9 W CA -1.668 55.691 57.345 0.024 0.000 2.031 9 W CB 0.946 30.417 29.460 0.019 0.000 2.266 9 W HN 0.574 nan 8.180 nan 0.000 0.400 10 P HA -0.195 nan 4.420 nan 0.000 0.220 10 P C 1.064 178.427 177.300 0.105 0.000 1.148 10 P CA 1.652 64.816 63.100 0.106 0.000 0.803 10 P CB 0.356 32.086 31.700 0.050 0.000 0.782 11 Q N -0.953 118.911 119.800 0.108 0.000 2.488 11 Q HA 0.031 4.288 4.340 -0.139 0.000 0.211 11 Q C 1.674 177.736 176.000 0.103 0.000 0.967 11 Q CA 0.317 56.175 55.803 0.091 0.000 0.926 11 Q CB -0.229 28.556 28.738 0.078 0.000 0.992 11 Q HN 0.232 nan 8.270 nan 0.000 0.506 12 L N 0.745 122.051 121.223 0.139 0.000 2.478 12 L HA 0.024 4.281 4.340 -0.139 0.000 0.223 12 L C 1.101 178.018 176.870 0.080 0.000 1.140 12 L CA 0.554 55.459 54.840 0.107 0.000 0.842 12 L CB -0.813 41.315 42.059 0.115 0.000 0.953 12 L HN 0.088 nan 8.230 nan 0.000 0.452 13 V N -1.438 118.527 119.914 0.084 0.000 2.673 13 V HA 0.511 4.548 4.120 -0.139 0.000 0.303 13 V C 1.388 177.513 176.094 0.052 0.000 1.046 13 V CA 0.238 62.580 62.300 0.069 0.000 1.126 13 V CB 0.304 32.166 31.823 0.066 0.000 0.934 13 V HN 0.575 nan 8.190 nan 0.000 0.487 14 G N 2.334 111.161 108.800 0.044 0.000 2.225 14 G HA2 -0.277 3.600 3.960 -0.139 0.000 0.254 14 G HA3 -0.277 3.600 3.960 -0.139 0.000 0.254 14 G C 0.575 175.492 174.900 0.029 0.000 0.988 14 G CA 0.549 45.669 45.100 0.034 0.000 0.625 14 G HN 1.565 nan 8.290 nan 0.000 0.527 15 S N -0.360 115.358 115.700 0.030 0.000 2.645 15 S HA 0.612 4.999 4.470 -0.139 0.000 0.266 15 S C 0.802 175.410 174.600 0.013 0.000 1.258 15 S CA 0.999 59.211 58.200 0.020 0.000 0.990 15 S CB 1.100 64.311 63.200 0.020 0.000 0.967 15 S HN 0.769 nan 8.310 nan 0.000 0.556 16 T N 1.444 116.000 114.554 0.003 0.000 2.898 16 T HA 0.381 4.648 4.350 -0.139 0.000 0.301 16 T C 1.576 176.267 174.700 -0.016 0.000 1.049 16 T CA 0.214 62.311 62.100 -0.004 0.000 1.095 16 T CB 0.344 69.208 68.868 -0.007 0.000 0.976 16 T HN 0.765 nan 8.240 nan 0.000 0.539 17 G N 1.897 110.685 108.800 -0.020 0.000 2.442 17 G HA2 -0.129 3.748 3.960 -0.139 0.000 0.219 17 G HA3 -0.129 3.748 3.960 -0.139 0.000 0.219 17 G C 1.758 176.623 174.900 -0.059 0.000 1.141 17 G CA 0.950 46.025 45.100 -0.042 0.000 0.763 17 G HN 0.881 nan 8.290 nan 0.000 0.554 18 A N 1.171 123.963 122.820 -0.048 0.000 1.902 18 A HA 0.279 4.516 4.320 -0.139 0.000 0.217 18 A C 2.835 180.386 177.584 -0.055 0.000 1.181 18 A CA 2.247 54.252 52.037 -0.053 0.000 0.623 18 A CB -0.821 18.156 19.000 -0.038 0.000 0.818 18 A HN 0.792 nan 8.150 nan 0.000 0.443 19 A N -0.075 122.720 122.820 -0.041 0.000 1.902 19 A HA 0.133 4.370 4.320 -0.139 0.000 0.217 19 A C 2.521 180.070 177.584 -0.059 0.000 1.181 19 A CA 2.214 54.229 52.037 -0.037 0.000 0.623 19 A CB -1.069 17.920 19.000 -0.019 0.000 0.818 19 A HN 1.070 nan 8.150 nan 0.000 0.443 20 A N -0.047 122.732 122.820 -0.070 0.000 1.877 20 A HA -0.200 4.037 4.320 -0.139 0.000 0.216 20 A C 2.134 179.603 177.584 -0.192 0.000 1.186 20 A CA 2.157 54.125 52.037 -0.115 0.000 0.620 20 A CB -0.537 18.407 19.000 -0.094 0.000 0.822 20 A HN 0.597 nan 8.150 nan 0.000 0.443 21 K N -0.250 120.051 120.400 -0.165 0.000 2.044 21 K HA -0.158 4.078 4.320 -0.139 0.000 0.210 21 K C 2.095 178.588 176.600 -0.178 0.000 1.049 21 K CA 1.578 57.752 56.287 -0.189 0.000 0.927 21 K CB -0.381 32.035 32.500 -0.141 0.000 0.713 21 K HN 0.357 nan 8.250 nan 0.000 0.443 22 A N 0.539 123.285 122.820 -0.122 0.000 1.930 22 A HA -0.075 4.162 4.320 -0.139 0.000 0.217 22 A C 2.249 179.777 177.584 -0.094 0.000 1.175 22 A CA 1.517 53.499 52.037 -0.093 0.000 0.627 22 A CB -0.534 18.431 19.000 -0.058 0.000 0.815 22 A HN 0.190 nan 8.150 nan 0.000 0.443 23 V N 0.216 120.069 119.914 -0.102 0.000 2.295 23 V HA -0.273 3.764 4.120 -0.139 0.000 0.246 23 V C 2.427 178.440 176.094 -0.135 0.000 1.049 23 V CA 2.084 64.345 62.300 -0.065 0.000 1.024 23 V CB -0.683 31.126 31.823 -0.025 0.000 0.648 23 V HN 0.574 nan 8.190 nan 0.000 0.447 24 I N -0.155 120.164 120.570 -0.418 0.000 2.163 24 I HA -0.269 3.818 4.170 -0.139 0.000 0.243 24 I C 2.523 178.445 176.117 -0.326 0.000 1.085 24 I CA 1.838 62.654 61.300 -0.806 0.000 1.347 24 I CB -0.387 36.940 38.000 -1.121 0.000 1.044 24 I HN 0.367 nan 8.210 nan 0.000 0.408 25 E N 0.178 120.242 120.200 -0.227 0.000 2.274 25 E HA -0.148 4.119 4.350 -0.139 0.000 0.194 25 E C 2.305 178.883 176.600 -0.037 0.000 0.996 25 E CA 0.569 56.899 56.400 -0.117 0.000 0.840 25 E CB 0.061 29.693 29.700 -0.112 0.000 0.772 25 E HN 0.426 nan 8.360 nan 0.000 0.491 26 R N 0.749 121.237 120.500 -0.020 0.000 2.075 26 R HA -0.054 4.203 4.340 -0.139 0.000 0.226 26 R C 2.092 178.434 176.300 0.071 0.000 1.114 26 R CA 1.047 57.160 56.100 0.021 0.000 0.972 26 R CB 0.023 30.333 30.300 0.017 0.000 0.869 26 R HN 0.136 nan 8.270 nan 0.000 0.437 27 E N 0.082 120.364 120.200 0.136 0.000 2.107 27 E HA -0.066 4.201 4.350 -0.139 0.000 0.191 27 E C 0.210 176.945 176.600 0.225 0.000 0.982 27 E CA 0.522 57.053 56.400 0.218 0.000 0.809 27 E CB 0.122 30.065 29.700 0.405 0.000 0.756 27 E HN 0.066 nan 8.360 nan 0.000 0.459 28 N N 0.162 119.017 118.700 0.259 0.000 2.573 28 N HA 0.091 4.748 4.740 -0.139 0.000 0.262 28 N C -2.275 173.300 175.510 0.108 0.000 1.029 28 N CA -2.039 51.138 53.050 0.211 0.000 0.882 28 N CB 1.393 40.092 38.487 0.352 0.000 1.204 28 N HN -0.188 nan 8.380 nan 0.000 0.519 29 P HA 0.009 nan 4.420 nan 0.000 0.234 29 P C 0.335 177.649 177.300 0.024 0.000 1.167 29 P CA 0.601 63.721 63.100 0.033 0.000 0.763 29 P CB 0.387 32.103 31.700 0.027 0.000 0.835 30 R N 0.159 120.682 120.500 0.039 0.000 2.388 30 R HA 0.212 4.469 4.340 -0.139 0.000 0.247 30 R C 0.605 176.916 176.300 0.018 0.000 0.931 30 R CA -0.040 56.076 56.100 0.027 0.000 1.082 30 R CB 0.321 30.643 30.300 0.037 0.000 1.135 30 R HN 0.159 nan 8.270 nan 0.000 0.525 31 V N -2.460 117.460 119.914 0.011 0.000 3.040 31 V HA 0.575 4.612 4.120 -0.139 0.000 0.312 31 V C -0.864 175.190 176.094 -0.066 0.000 1.115 31 V CA -1.405 60.881 62.300 -0.023 0.000 0.998 31 V CB 2.389 34.210 31.823 -0.004 0.000 1.042 31 V HN 0.046 nan 8.190 nan 0.000 0.433 32 R N 2.352 122.799 120.500 -0.088 0.000 2.494 32 R HA 0.830 5.087 4.340 -0.139 0.000 0.305 32 R C -0.360 175.852 176.300 -0.147 0.000 0.959 32 R CA -0.103 55.931 56.100 -0.110 0.000 0.864 32 R CB 1.757 32.003 30.300 -0.089 0.000 1.159 32 R HN 1.284 nan 8.270 nan 0.000 0.446 33 A N 3.782 126.495 122.820 -0.179 0.000 2.309 33 A HA 0.472 4.709 4.320 -0.139 0.000 0.298 33 A C -0.410 177.064 177.584 -0.183 0.000 1.165 33 A CA -0.599 51.311 52.037 -0.211 0.000 0.821 33 A CB 1.000 19.846 19.000 -0.257 0.000 1.102 33 A HN 0.629 nan 8.150 nan 0.000 0.500 34 V N 1.114 120.904 119.914 -0.205 0.000 2.444 34 V HA 0.676 4.713 4.120 -0.139 0.000 0.294 34 V C -0.720 175.221 176.094 -0.255 0.000 1.022 34 V CA -0.825 61.352 62.300 -0.205 0.000 0.850 34 V CB 0.869 32.571 31.823 -0.203 0.000 0.992 34 V HN 0.575 nan 8.190 nan 0.000 0.426 35 I N 6.505 126.952 120.570 -0.205 0.000 2.371 35 I HA 0.536 4.623 4.170 -0.139 0.000 0.290 35 I C 0.117 176.099 176.117 -0.226 0.000 1.028 35 I CA -0.067 61.114 61.300 -0.199 0.000 1.345 35 I CB 0.857 38.782 38.000 -0.126 0.000 1.407 35 I HN 0.587 nan 8.210 nan 0.000 0.501 36 I N 6.130 126.525 120.570 -0.292 0.000 2.607 36 I HA 0.306 4.393 4.170 -0.139 0.000 0.290 36 I C -0.340 175.737 176.117 -0.067 0.000 1.129 36 I CA -1.204 59.921 61.300 -0.291 0.000 1.042 36 I CB 1.708 39.298 38.000 -0.683 0.000 1.242 36 I HN 0.292 nan 8.210 nan 0.000 0.421 37 K N 4.656 125.090 120.400 0.056 0.000 2.350 37 K HA 0.214 4.451 4.320 -0.139 0.000 0.279 37 K C -0.172 176.642 176.600 0.357 0.000 1.027 37 K CA -0.344 56.039 56.287 0.160 0.000 0.969 37 K CB 1.388 33.945 32.500 0.095 0.000 0.954 37 K HN 0.571 nan 8.250 nan 0.000 0.474 38 V N -0.197 119.926 119.914 0.349 0.000 2.681 38 V HA 0.149 4.186 4.120 -0.139 0.000 0.306 38 V C 1.234 177.408 176.094 0.134 0.000 1.077 38 V CA 0.709 63.158 62.300 0.249 0.000 1.224 38 V CB -0.260 31.616 31.823 0.087 0.000 0.879 38 V HN 1.048 nan 8.190 nan 0.000 0.494 39 G N 2.726 111.552 108.800 0.043 0.000 2.175 39 G HA2 -0.281 3.596 3.960 -0.139 0.000 0.244 39 G HA3 -0.281 3.596 3.960 -0.139 0.000 0.244 39 G C 0.839 175.798 174.900 0.097 0.000 0.982 39 G CA 0.520 45.635 45.100 0.026 0.000 0.641 39 G HN 1.120 nan 8.290 nan 0.000 0.527 40 S N 0.210 116.040 115.700 0.216 0.000 2.461 40 S HA 0.429 4.816 4.470 -0.139 0.000 0.228 40 S C 1.522 176.241 174.600 0.198 0.000 1.005 40 S CA 1.491 59.807 58.200 0.193 0.000 0.942 40 S CB -0.083 63.235 63.200 0.197 0.000 0.776 40 S HN 2.317 nan 8.310 nan 0.000 0.514 41 G N 0.680 109.656 108.800 0.294 0.000 2.722 41 G HA2 0.340 4.217 3.960 -0.139 0.000 0.686 41 G HA3 0.340 4.217 3.960 -0.139 0.000 0.686 41 G C -0.640 174.419 174.900 0.265 0.000 1.282 41 G CA -0.660 44.582 45.100 0.238 0.000 0.817 41 G HN 0.982 nan 8.290 nan 0.000 0.605 42 A N 0.932 123.898 122.820 0.244 0.000 2.608 42 A HA 0.951 5.188 4.320 -0.139 0.000 0.292 42 A C 0.166 177.826 177.584 0.126 0.000 1.066 42 A CA 0.367 52.495 52.037 0.153 0.000 0.676 42 A CB 0.837 19.921 19.000 0.140 0.000 1.277 42 A HN 2.048 nan 8.150 nan 0.000 0.413 43 T N 2.487 117.085 114.554 0.072 0.000 2.934 43 T HA 0.135 4.402 4.350 -0.139 0.000 0.306 43 T C 0.438 175.189 174.700 0.085 0.000 1.042 43 T CA 0.172 62.310 62.100 0.064 0.000 1.145 43 T CB 0.189 69.079 68.868 0.037 0.000 0.982 43 T HN 0.426 nan 8.240 nan 0.000 0.544 44 K N 3.526 123.975 120.400 0.081 0.000 3.173 44 K HA 0.107 4.344 4.320 -0.139 0.000 0.255 44 K C 0.201 176.859 176.600 0.097 0.000 1.235 44 K CA -0.167 56.175 56.287 0.092 0.000 1.250 44 K CB -0.339 32.206 32.500 0.075 0.000 1.382 44 K HN 0.732 nan 8.250 nan 0.000 0.421 45 D N -0.948 119.511 120.400 0.099 0.000 2.592 45 D HA 0.287 4.844 4.640 -0.139 0.000 0.259 45 D C -0.682 175.722 176.300 0.173 0.000 1.144 45 D CA -0.800 53.272 54.000 0.120 0.000 1.080 45 D CB 0.647 41.497 40.800 0.083 0.000 1.225 45 D HN -0.025 nan 8.370 nan 0.000 0.619 46 F N -0.444 119.526 119.950 0.034 0.000 2.518 46 F HA 0.547 4.995 4.527 -0.130 0.000 0.323 46 F C -0.793 175.026 175.800 0.030 0.000 1.129 46 F CA -0.668 57.353 58.000 0.036 0.000 0.920 46 F CB 1.321 40.341 39.000 0.034 0.000 1.160 46 F HN 0.082 nan 8.300 nan 0.000 0.440 47 R N 4.942 125.009 120.500 -0.722 0.000 2.574 47 R HA 0.295 4.552 4.340 -0.139 0.000 0.288 47 R C -0.411 175.497 176.300 -0.654 0.000 1.004 47 R CA -0.541 55.270 56.100 -0.482 0.000 0.895 47 R CB 1.398 31.556 30.300 -0.236 0.000 1.191 47 R HN 0.845 nan 8.270 nan 0.000 0.444 48 c N 0.674 119.056 118.600 -0.363 0.000 2.500 48 c HA -0.045 4.442 4.570 -0.139 0.000 0.273 48 c C 1.526 175.554 174.090 -0.104 0.000 1.428 48 c CA 0.575 56.790 56.329 -0.190 0.000 1.766 48 c CB -0.602 41.912 42.510 0.007 0.000 1.817 48 c HN 0.757 nan 8.230 nan 0.000 0.543 49 D N -0.026 120.308 120.400 -0.110 0.000 2.363 49 D HA 0.021 4.578 4.640 -0.139 0.000 0.214 49 D C 0.702 176.952 176.300 -0.083 0.000 1.093 49 D CA 0.028 53.988 54.000 -0.067 0.000 0.837 49 D CB 0.056 40.825 40.800 -0.052 0.000 0.948 49 D HN 0.437 nan 8.370 nan 0.000 0.507 50 R N 0.501 120.930 120.500 -0.118 0.000 2.599 50 R HA 0.519 4.776 4.340 -0.139 0.000 0.295 50 R C -1.789 174.448 176.300 -0.105 0.000 0.963 50 R CA -0.648 55.379 56.100 -0.122 0.000 0.883 50 R CB 2.143 32.359 30.300 -0.140 0.000 1.171 50 R HN -0.171 nan 8.270 nan 0.000 0.450 51 V N 5.263 125.106 119.914 -0.119 0.000 2.380 51 V HA 0.401 4.438 4.120 -0.139 0.000 0.286 51 V C -0.166 175.829 176.094 -0.166 0.000 1.015 51 V CA -0.826 61.410 62.300 -0.107 0.000 0.834 51 V CB 1.433 33.154 31.823 -0.169 0.000 1.009 51 V HN 0.771 nan 8.190 nan 0.000 0.428 52 R N 2.963 123.366 120.500 -0.161 0.000 2.442 52 R HA 0.473 4.729 4.340 -0.139 0.000 0.291 52 R C -0.739 175.369 176.300 -0.321 0.000 1.069 52 R CA -0.261 55.632 56.100 -0.346 0.000 1.022 52 R CB 1.250 31.275 30.300 -0.458 0.000 0.976 52 R HN 0.501 nan 8.270 nan 0.000 0.443 53 V N 4.422 124.109 119.914 -0.378 0.000 2.275 53 V HA 0.163 4.200 4.120 -0.139 0.000 0.272 53 V C -0.665 175.298 176.094 -0.219 0.000 1.028 53 V CA -0.811 61.362 62.300 -0.211 0.000 0.810 53 V CB 0.346 32.069 31.823 -0.167 0.000 1.043 53 V HN 0.684 nan 8.190 nan 0.000 0.453 54 W N 4.762 126.056 121.300 -0.010 0.000 2.335 54 W HA 0.589 5.172 4.660 -0.129 0.000 0.306 54 W C 0.149 176.665 176.519 -0.005 0.000 1.216 54 W CA -0.535 56.807 57.345 -0.005 0.000 1.237 54 W CB 1.459 30.922 29.460 0.005 0.000 1.243 54 W HN 0.500 nan 8.180 nan 0.000 0.493 55 V N 0.586 120.628 119.914 0.214 0.000 2.960 55 V HA 0.717 4.754 4.120 -0.139 0.000 0.315 55 V C 0.322 176.485 176.094 0.115 0.000 1.087 55 V CA -1.013 61.358 62.300 0.118 0.000 0.982 55 V CB 1.007 32.860 31.823 0.049 0.000 1.039 55 V HN 0.555 nan 8.190 nan 0.000 0.437 56 T N -0.904 113.695 114.554 0.076 0.000 2.698 56 T HA 0.239 4.506 4.350 -0.139 0.000 0.295 56 T C 0.870 175.598 174.700 0.045 0.000 1.007 56 T CA 0.866 63.000 62.100 0.057 0.000 0.980 56 T CB 0.590 69.482 68.868 0.040 0.000 1.036 56 T HN 0.927 nan 8.240 nan 0.000 0.526 57 E N -0.242 119.979 120.200 0.036 0.000 2.333 57 E HA -0.067 4.200 4.350 -0.139 0.000 0.198 57 E C 1.981 178.593 176.600 0.019 0.000 1.007 57 E CA 1.124 57.539 56.400 0.026 0.000 0.845 57 E CB -0.153 29.561 29.700 0.022 0.000 0.766 57 E HN 0.637 nan 8.360 nan 0.000 0.507 58 R N -1.532 118.979 120.500 0.019 0.000 2.334 58 R HA 0.246 4.503 4.340 -0.139 0.000 0.216 58 R C 0.912 177.218 176.300 0.011 0.000 0.905 58 R CA 0.505 56.613 56.100 0.013 0.000 1.064 58 R CB 0.514 30.822 30.300 0.012 0.000 1.046 58 R HN 0.194 nan 8.270 nan 0.000 0.508 59 G N 1.315 110.124 108.800 0.016 0.000 2.132 59 G HA2 -0.204 3.673 3.960 -0.139 0.000 0.234 59 G HA3 -0.204 3.673 3.960 -0.139 0.000 0.234 59 G C 0.036 174.943 174.900 0.013 0.000 0.989 59 G CA -0.400 44.706 45.100 0.010 0.000 0.676 59 G HN 0.124 nan 8.290 nan 0.000 0.522 60 I N 1.222 121.805 120.570 0.023 0.000 2.396 60 I HA 0.319 4.406 4.170 -0.139 0.000 0.292 60 I C 1.214 177.356 176.117 0.042 0.000 0.999 60 I CA -1.005 60.310 61.300 0.026 0.000 1.310 60 I CB 1.418 39.433 38.000 0.026 0.000 1.404 60 I HN -0.110 nan 8.210 nan 0.000 0.496 61 V N 6.267 126.206 119.914 0.041 0.000 2.529 61 V HA 0.149 4.186 4.120 -0.139 0.000 0.292 61 V C 1.073 177.213 176.094 0.077 0.000 1.028 61 V CA 0.157 62.495 62.300 0.064 0.000 1.074 61 V CB 0.755 32.609 31.823 0.053 0.000 0.958 61 V HN 0.978 nan 8.190 nan 0.000 0.481 62 A N 5.685 128.569 122.820 0.106 0.000 2.508 62 A HA 0.428 4.665 4.320 -0.139 0.000 0.250 62 A C 0.644 178.279 177.584 0.086 0.000 1.208 62 A CA -0.176 51.913 52.037 0.085 0.000 0.960 62 A CB 0.299 19.345 19.000 0.077 0.000 1.099 62 A HN 0.610 nan 8.150 nan 0.000 0.542 63 R N 0.088 120.667 120.500 0.132 0.000 2.740 63 R HA 0.421 4.678 4.340 -0.139 0.000 0.273 63 R C -3.389 173.006 176.300 0.157 0.000 0.998 63 R CA -2.208 53.965 56.100 0.122 0.000 0.900 63 R CB 1.039 31.414 30.300 0.125 0.000 1.223 63 R HN -0.048 nan 8.270 nan 0.000 0.466 64 P HA 0.208 nan 4.420 nan 0.000 0.276 64 P C -2.503 174.924 177.300 0.212 0.000 1.264 64 P CA -1.460 61.736 63.100 0.159 0.000 0.769 64 P CB -0.082 31.692 31.700 0.124 0.000 0.840 65 P HA 0.171 nan 4.420 nan 0.000 0.267 65 P C -0.408 177.112 177.300 0.366 0.000 1.205 65 P CA 0.659 63.902 63.100 0.239 0.000 0.765 65 P CB 0.470 32.240 31.700 0.116 0.000 0.828 66 T N 3.190 117.925 114.554 0.301 0.000 2.916 66 T HA 0.419 4.686 4.350 -0.139 0.000 0.305 66 T C 0.223 175.076 174.700 0.254 0.000 1.119 66 T CA -0.600 61.685 62.100 0.308 0.000 1.008 66 T CB 0.831 69.829 68.868 0.217 0.000 1.129 66 T HN 0.171 nan 8.240 nan 0.000 0.480 67 I N 2.362 123.092 120.570 0.267 0.000 2.775 67 I HA 0.437 4.524 4.170 -0.139 0.000 0.290 67 I C 1.143 177.290 176.117 0.049 0.000 1.203 67 I CA 0.999 62.380 61.300 0.135 0.000 1.433 67 I CB 0.107 38.188 38.000 0.135 0.000 1.354 67 I HN 0.919 nan 8.210 nan 0.000 0.579 68 G N 0.000 108.716 108.800 -0.140 0.000 0.000 68 G HA2 0.000 3.877 3.960 -0.139 0.000 0.000 68 G HA3 0.000 3.877 3.960 -0.139 0.000 0.000 68 G CA 0.000 44.894 45.100 -0.343 0.000 0.000 68 G HN 0.000 nan 8.290 nan 0.000 0.000