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 2atb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVRDAYIADD VNcVYEcFRD AYcNELcTKN GASSGYcQWA GKYGNAcWcY DATA SEQUENCE ALPDNVPIRV PGKcR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 V N 1.766 121.668 119.914 -0.019 0.000 2.881 2 V HA 0.901 5.021 4.120 0.001 0.000 0.316 2 V C -0.677 175.398 176.094 -0.032 0.000 1.070 2 V CA -0.571 61.712 62.300 -0.029 0.000 0.976 2 V CB 1.866 33.677 31.823 -0.020 0.000 1.038 2 V HN 0.488 nan 8.190 nan 0.000 0.446 3 R N 0.509 120.973 120.500 -0.061 0.000 2.643 3 R HA 0.551 4.892 4.340 0.001 0.000 0.269 3 R C -1.947 174.259 176.300 -0.157 0.000 1.037 3 R CA -0.701 55.353 56.100 -0.076 0.000 0.894 3 R CB 1.722 31.974 30.300 -0.080 0.000 1.238 3 R HN 0.621 nan 8.270 nan 0.000 0.459 4 D N 1.056 121.370 120.400 -0.144 0.000 2.277 4 D HA 0.628 5.269 4.640 0.001 0.000 0.249 4 D C -0.394 175.448 176.300 -0.764 0.000 1.134 4 D CA 0.232 54.014 54.000 -0.364 0.000 0.863 4 D CB 1.723 42.560 40.800 0.061 0.000 1.143 4 D HN 0.760 nan 8.370 nan 0.000 0.458 5 A N 1.920 123.829 122.820 -1.519 0.000 2.544 5 A HA 0.407 4.727 4.320 0.001 0.000 0.291 5 A C -1.706 175.091 177.584 -1.313 0.000 1.055 5 A CA -0.895 50.369 52.037 -1.289 0.000 0.651 5 A CB 0.428 19.128 19.000 -0.501 0.000 1.296 5 A HN 0.397 nan 8.150 nan 0.000 0.431 6 Y N 0.863 120.874 120.300 -0.481 0.000 2.531 6 Y HA 0.337 4.888 4.550 0.001 0.000 0.347 6 Y C 0.983 176.761 175.900 -0.203 0.000 1.024 6 Y CA 0.410 58.392 58.100 -0.196 0.000 1.306 6 Y CB 0.480 38.943 38.460 0.005 0.000 1.149 6 Y HN 0.602 nan 8.280 nan 0.000 0.527 7 I N 3.573 124.103 120.570 -0.067 0.000 2.775 7 I HA 0.223 4.394 4.170 0.001 0.000 0.290 7 I C 0.052 176.266 176.117 0.161 0.000 1.203 7 I CA 0.387 61.675 61.300 -0.019 0.000 1.433 7 I CB 0.197 38.120 38.000 -0.128 0.000 1.354 7 I HN 0.745 nan 8.210 nan 0.000 0.579 8 A N 5.480 128.389 122.820 0.148 0.000 2.479 8 A HA 0.597 4.917 4.320 0.001 0.000 0.296 8 A C -1.139 176.540 177.584 0.159 0.000 1.121 8 A CA -0.718 51.376 52.037 0.095 0.000 0.743 8 A CB 1.188 20.157 19.000 -0.053 0.000 1.323 8 A HN 0.779 nan 8.150 nan 0.000 0.415 9 D N -0.704 119.662 120.400 -0.057 0.000 2.478 9 D HA 0.328 4.969 4.640 0.001 0.000 0.269 9 D C -0.191 176.088 176.300 -0.035 0.000 1.232 9 D CA -0.213 53.769 54.000 -0.031 0.000 1.059 9 D CB 0.139 40.834 40.800 -0.175 0.000 1.104 9 D HN 0.310 nan 8.370 nan 0.000 0.566 10 D N -1.451 118.935 120.400 -0.024 0.000 2.350 10 D HA -0.021 4.619 4.640 0.001 0.000 0.216 10 D C 0.835 177.111 176.300 -0.040 0.000 0.968 10 D CA 0.658 54.643 54.000 -0.024 0.000 0.894 10 D CB 0.076 40.867 40.800 -0.015 0.000 0.909 10 D HN 0.196 nan 8.370 nan 0.000 0.520 11 V N 0.251 120.128 119.914 -0.062 0.000 3.271 11 V HA 0.138 4.259 4.120 0.001 0.000 0.327 11 V C 0.461 176.505 176.094 -0.084 0.000 1.389 11 V CA -0.213 62.048 62.300 -0.066 0.000 1.156 11 V CB -0.791 30.992 31.823 -0.068 0.000 1.103 11 V HN 0.122 nan 8.190 nan 0.000 0.453 12 N N 0.199 118.843 118.700 -0.093 0.000 2.780 12 N HA -0.182 4.558 4.740 0.001 0.000 0.248 12 N C -0.600 174.806 175.510 -0.174 0.000 1.102 12 N CA 0.767 53.748 53.050 -0.115 0.000 0.697 12 N CB -1.610 36.825 38.487 -0.087 0.000 1.028 12 N HN 0.575 nan 8.380 nan 0.000 0.554 13 c N 0.226 118.703 118.600 -0.204 0.000 2.417 13 c HA 0.760 5.331 4.570 0.001 0.000 0.324 13 c C 1.295 175.188 174.090 -0.329 0.000 1.240 13 c CA -0.974 55.196 56.329 -0.264 0.000 1.632 13 c CB 0.677 43.038 42.510 -0.248 0.000 2.241 13 c HN 0.325 nan 8.230 nan 0.000 0.499 14 V N 1.302 121.016 119.914 -0.333 0.000 3.441 14 V HA 0.337 4.458 4.120 0.001 0.000 0.300 14 V C -0.925 174.999 176.094 -0.284 0.000 1.091 14 V CA -0.159 61.993 62.300 -0.245 0.000 1.099 14 V CB 0.222 31.891 31.823 -0.256 0.000 1.138 14 V HN 0.736 nan 8.190 nan 0.000 0.471 15 Y N 0.324 120.588 120.300 -0.060 0.000 2.385 15 Y HA 0.431 4.982 4.550 0.001 0.000 0.341 15 Y C 0.641 176.522 175.900 -0.031 0.000 0.965 15 Y CA -0.260 57.842 58.100 0.004 0.000 1.180 15 Y CB 0.901 39.411 38.460 0.084 0.000 1.139 15 Y HN 0.813 nan 8.280 nan 0.000 0.502 16 E N 3.478 123.666 120.200 -0.021 0.000 2.384 16 E HA 0.318 4.668 4.350 0.001 0.000 0.266 16 E C -0.843 175.575 176.600 -0.304 0.000 1.012 16 E CA -0.222 56.056 56.400 -0.204 0.000 0.901 16 E CB 0.469 30.042 29.700 -0.213 0.000 0.967 16 E HN 0.776 nan 8.360 nan 0.000 0.435 17 c N 2.022 120.261 118.600 -0.603 0.000 2.994 17 c HA 0.634 5.204 4.570 0.001 0.000 0.304 17 c C -0.150 173.207 174.090 -1.220 0.000 1.273 17 c CA -0.811 55.160 56.329 -0.595 0.000 1.537 17 c CB 0.289 42.737 42.510 -0.102 0.000 2.001 17 c HN 0.839 nan 8.230 nan 0.000 0.471 18 F N -0.207 119.633 119.950 -0.183 0.000 2.856 18 F HA 0.426 4.954 4.527 0.001 0.000 0.338 18 F C 0.924 176.896 175.800 0.286 0.000 1.100 18 F CA -0.240 57.711 58.000 -0.083 0.000 1.150 18 F CB 0.255 39.241 39.000 -0.024 0.000 1.101 18 F HN 0.501 nan 8.300 nan 0.000 0.548 19 R N 0.145 120.849 120.500 0.340 0.000 2.604 19 R HA 0.253 4.594 4.340 0.001 0.000 0.281 19 R C -0.153 176.346 176.300 0.333 0.000 1.020 19 R CA -0.632 55.686 56.100 0.363 0.000 0.899 19 R CB 1.763 32.238 30.300 0.291 0.000 1.205 19 R HN -0.201 nan 8.270 nan 0.000 0.450 20 D N 1.780 122.375 120.400 0.325 0.000 2.149 20 D HA -0.160 4.481 4.640 0.001 0.000 0.198 20 D C 1.693 178.127 176.300 0.224 0.000 0.990 20 D CA 1.852 56.027 54.000 0.292 0.000 0.839 20 D CB 0.051 41.017 40.800 0.276 0.000 0.948 20 D HN 0.662 nan 8.370 nan 0.000 0.460 21 A N 0.127 123.068 122.820 0.202 0.000 1.933 21 A HA -0.224 4.097 4.320 0.001 0.000 0.218 21 A C 2.162 179.834 177.584 0.148 0.000 1.175 21 A CA 1.294 53.423 52.037 0.153 0.000 0.628 21 A CB -0.971 18.112 19.000 0.139 0.000 0.814 21 A HN 0.360 nan 8.150 nan 0.000 0.444 22 Y N 0.294 120.644 120.300 0.083 0.000 2.097 22 Y HA -0.299 4.251 4.550 0.001 0.000 0.282 22 Y C 2.521 178.432 175.900 0.018 0.000 1.152 22 Y CA 1.735 59.867 58.100 0.052 0.000 1.136 22 Y CB -0.893 37.606 38.460 0.065 0.000 0.975 22 Y HN 0.360 nan 8.280 nan 0.000 0.498 23 c N 0.960 119.516 118.600 -0.073 0.000 2.440 23 c HA -0.163 4.408 4.570 0.001 0.000 0.278 23 c C 2.723 176.727 174.090 -0.144 0.000 1.295 23 c CA 1.362 57.578 56.329 -0.188 0.000 1.738 23 c CB -1.618 40.895 42.510 0.005 0.000 1.987 23 c HN 0.711 nan 8.230 nan 0.000 0.492 24 N N 0.649 119.338 118.700 -0.018 0.000 2.120 24 N HA -0.176 4.564 4.740 0.001 0.000 0.188 24 N C 1.880 177.354 175.510 -0.061 0.000 1.024 24 N CA 1.223 54.276 53.050 0.006 0.000 0.852 24 N CB -0.213 38.316 38.487 0.070 0.000 1.003 24 N HN 0.632 nan 8.380 nan 0.000 0.424 25 E N 0.326 120.474 120.200 -0.088 0.000 2.051 25 E HA -0.186 4.165 4.350 0.001 0.000 0.192 25 E C 2.171 178.655 176.600 -0.194 0.000 0.991 25 E CA 0.670 57.005 56.400 -0.108 0.000 0.799 25 E CB -0.028 29.627 29.700 -0.076 0.000 0.748 25 E HN 0.224 nan 8.360 nan 0.000 0.449 26 L N 0.689 121.703 121.223 -0.349 0.000 1.989 26 L HA -0.213 4.128 4.340 0.001 0.000 0.211 26 L C 2.358 179.040 176.870 -0.313 0.000 1.071 26 L CA 1.786 56.369 54.840 -0.428 0.000 0.749 26 L CB -0.717 40.903 42.059 -0.732 0.000 0.890 26 L HN 0.291 nan 8.230 nan 0.000 0.431 27 c N -0.751 117.690 118.600 -0.265 0.000 2.436 27 c HA -0.165 4.405 4.570 0.001 0.000 0.277 27 c C 2.881 176.891 174.090 -0.134 0.000 1.241 27 c CA 1.455 57.665 56.329 -0.197 0.000 1.721 27 c CB -1.502 40.915 42.510 -0.154 0.000 2.043 27 c HN 0.775 nan 8.230 nan 0.000 0.472 28 T N -0.444 114.052 114.554 -0.097 0.000 2.867 28 T HA -0.154 4.196 4.350 0.001 0.000 0.268 28 T C 1.575 176.233 174.700 -0.070 0.000 1.057 28 T CA 1.288 63.351 62.100 -0.062 0.000 1.136 28 T CB -0.409 68.439 68.868 -0.033 0.000 0.874 28 T HN 0.568 nan 8.240 nan 0.000 0.466 29 K N 1.134 121.480 120.400 -0.090 0.000 2.362 29 K HA 0.091 4.412 4.320 0.001 0.000 0.200 29 K C 1.584 178.132 176.600 -0.086 0.000 1.046 29 K CA 0.711 56.950 56.287 -0.081 0.000 0.952 29 K CB -0.057 32.390 32.500 -0.088 0.000 0.753 29 K HN 0.376 nan 8.250 nan 0.000 0.466 30 N N -0.070 118.565 118.700 -0.110 0.000 2.268 30 N HA 0.015 4.755 4.740 0.001 0.000 0.204 30 N C 0.624 176.085 175.510 -0.083 0.000 1.124 30 N CA 0.719 53.707 53.050 -0.103 0.000 0.838 30 N CB 1.375 39.778 38.487 -0.140 0.000 0.994 30 N HN 0.362 nan 8.380 nan 0.000 0.489 31 G N 0.214 108.973 108.800 -0.069 0.000 2.176 31 G HA2 -0.252 3.709 3.960 0.001 0.000 0.232 31 G HA3 -0.252 3.709 3.960 0.001 0.000 0.232 31 G C 0.336 175.208 174.900 -0.047 0.000 0.986 31 G CA 0.093 45.162 45.100 -0.051 0.000 0.643 31 G HN 0.555 nan 8.290 nan 0.000 0.522 32 A N 0.508 123.293 122.820 -0.059 0.000 2.386 32 A HA 0.720 5.040 4.320 0.001 0.000 0.246 32 A C 1.879 179.460 177.584 -0.005 0.000 1.089 32 A CA 1.257 53.269 52.037 -0.041 0.000 0.790 32 A CB 0.365 19.323 19.000 -0.070 0.000 1.042 32 A HN 1.604 nan 8.150 nan 0.000 0.497 33 S N -0.152 115.567 115.700 0.032 0.000 2.387 33 S HA 0.167 4.637 4.470 0.001 0.000 0.226 33 S C 0.760 175.400 174.600 0.068 0.000 1.026 33 S CA 0.975 59.201 58.200 0.044 0.000 0.972 33 S CB -0.657 62.572 63.200 0.049 0.000 0.814 33 S HN 2.165 nan 8.310 nan 0.000 0.477 34 S N -1.713 114.063 115.700 0.127 0.000 2.656 34 S HA 0.720 5.191 4.470 0.001 0.000 0.265 34 S C -0.554 174.175 174.600 0.215 0.000 1.132 34 S CA -0.513 57.784 58.200 0.162 0.000 0.819 34 S CB 0.938 64.254 63.200 0.194 0.000 1.119 34 S HN 1.193 nan 8.310 nan 0.000 0.476 35 G N -0.345 108.584 108.800 0.217 0.000 2.608 35 G HA2 0.748 4.709 3.960 0.001 0.000 0.291 35 G HA3 0.748 4.709 3.960 0.001 0.000 0.291 35 G C -1.751 173.337 174.900 0.312 0.000 1.425 35 G CA -0.248 44.964 45.100 0.186 0.000 0.787 35 G HN 1.870 nan 8.290 nan 0.000 0.484 36 Y N -2.297 118.098 120.300 0.159 0.000 2.670 36 Y HA 0.699 5.249 4.550 0.001 0.000 0.334 36 Y C -0.771 175.241 175.900 0.186 0.000 1.185 36 Y CA -1.805 56.405 58.100 0.183 0.000 1.053 36 Y CB 1.141 39.734 38.460 0.222 0.000 1.298 36 Y HN 0.788 nan 8.280 nan 0.000 0.459 37 c N 3.339 122.121 118.600 0.303 0.000 2.281 37 c HA 0.377 4.947 4.570 0.001 0.000 0.336 37 c C -0.114 174.145 174.090 0.282 0.000 1.217 37 c CA -0.106 56.321 56.329 0.163 0.000 1.730 37 c CB -0.674 41.952 42.510 0.192 0.000 2.338 37 c HN 0.863 nan 8.230 nan 0.000 0.521 38 Q N 4.867 124.697 119.800 0.050 0.000 2.314 38 Q HA 0.228 4.568 4.340 0.001 0.000 0.257 38 Q C -1.204 174.897 176.000 0.168 0.000 0.975 38 Q CA -0.179 55.756 55.803 0.221 0.000 0.933 38 Q CB 0.550 29.366 28.738 0.131 0.000 1.195 38 Q HN 0.815 nan 8.270 nan 0.000 0.426 39 W N 2.608 123.980 121.300 0.122 0.000 2.287 39 W HA 0.386 5.046 4.660 0.001 0.000 0.313 39 W C 0.788 177.343 176.519 0.061 0.000 1.267 39 W CA 0.527 57.917 57.345 0.075 0.000 1.201 39 W CB 1.025 30.537 29.460 0.087 0.000 1.196 39 W HN 0.859 nan 8.180 nan 0.000 0.536 40 A N 2.634 125.562 122.820 0.180 0.000 2.687 40 A HA -0.073 4.248 4.320 0.001 0.000 0.299 40 A C 0.734 178.374 177.584 0.095 0.000 1.497 40 A CA 1.027 53.143 52.037 0.132 0.000 0.751 40 A CB -1.719 17.389 19.000 0.181 0.000 1.048 40 A HN 0.992 nan 8.150 nan 0.000 0.464 41 G N -1.054 107.791 108.800 0.074 0.000 2.531 41 G HA2 0.468 4.429 3.960 0.001 0.000 0.281 41 G HA3 0.468 4.429 3.960 0.001 0.000 0.281 41 G C 0.738 175.622 174.900 -0.027 0.000 1.382 41 G CA 0.183 45.319 45.100 0.060 0.000 1.045 41 G HN 0.698 nan 8.290 nan 0.000 0.533 42 K N -1.466 118.890 120.400 -0.073 0.000 2.107 42 K HA -0.202 4.118 4.320 0.001 0.000 0.211 42 K C 0.993 177.295 176.600 -0.496 0.000 1.049 42 K CA 1.854 57.966 56.287 -0.292 0.000 0.927 42 K CB -0.299 32.021 32.500 -0.301 0.000 0.714 42 K HN 0.511 nan 8.250 nan 0.000 0.452 43 Y N -0.091 120.085 120.300 -0.208 0.000 2.720 43 Y HA 0.243 4.793 4.550 0.001 0.000 0.277 43 Y C 0.816 176.609 175.900 -0.178 0.000 1.144 43 Y CA -0.232 57.724 58.100 -0.240 0.000 1.221 43 Y CB 1.134 39.343 38.460 -0.418 0.000 1.163 43 Y HN 0.411 nan 8.280 nan 0.000 0.537 44 G N 0.991 109.773 108.800 -0.031 0.000 2.512 44 G HA2 -0.283 3.678 3.960 0.001 0.000 0.240 44 G HA3 -0.283 3.678 3.960 0.001 0.000 0.240 44 G C -0.476 174.373 174.900 -0.084 0.000 1.246 44 G CA -0.630 44.442 45.100 -0.046 0.000 0.919 44 G HN 0.395 nan 8.290 nan 0.000 0.577 45 N N 1.848 120.426 118.700 -0.203 0.000 2.411 45 N HA 0.506 5.247 4.740 0.001 0.000 0.259 45 N C 0.060 175.407 175.510 -0.272 0.000 1.103 45 N CA 0.465 53.291 53.050 -0.374 0.000 0.954 45 N CB 0.892 38.898 38.487 -0.801 0.000 1.085 45 N HN 1.023 nan 8.380 nan 0.000 0.485 46 A N 2.193 124.937 122.820 -0.126 0.000 2.486 46 A HA 0.396 4.717 4.320 0.001 0.000 0.300 46 A C -0.485 177.151 177.584 0.087 0.000 1.048 46 A CA -0.591 51.444 52.037 -0.002 0.000 0.696 46 A CB 0.939 19.950 19.000 0.018 0.000 1.278 46 A HN 0.670 nan 8.150 nan 0.000 0.405 47 c N 2.538 121.204 118.600 0.110 0.000 2.632 47 c HA 0.328 4.898 4.570 0.001 0.000 0.415 47 c C 0.067 174.199 174.090 0.070 0.000 1.332 47 c CA -0.094 56.263 56.329 0.046 0.000 1.874 47 c CB -0.885 41.627 42.510 0.003 0.000 2.596 47 c HN 0.686 nan 8.230 nan 0.000 0.590 48 W N 3.814 124.876 121.300 -0.397 0.000 2.475 48 W HA 0.550 5.211 4.660 0.001 0.000 0.317 48 W C -1.097 175.113 176.519 -0.514 0.000 1.046 48 W CA -0.624 56.379 57.345 -0.570 0.000 1.215 48 W CB 1.556 30.478 29.460 -0.897 0.000 1.335 48 W HN 0.589 nan 8.180 nan 0.000 0.471 49 c N 5.319 123.361 118.600 -0.930 0.000 2.411 49 c HA 0.489 5.060 4.570 0.001 0.000 0.330 49 c C -0.556 173.044 174.090 -0.817 0.000 1.224 49 c CA -0.362 55.584 56.329 -0.638 0.000 1.770 49 c CB 0.557 42.815 42.510 -0.421 0.000 2.297 49 c HN 0.514 nan 8.230 nan 0.000 0.507 50 Y N 0.948 121.143 120.300 -0.174 0.000 2.330 50 Y HA 0.495 5.046 4.550 0.001 0.000 0.336 50 Y C 0.863 176.707 175.900 -0.092 0.000 1.036 50 Y CA 0.434 58.486 58.100 -0.079 0.000 1.125 50 Y CB 0.885 39.385 38.460 0.066 0.000 1.194 50 Y HN 1.021 nan 8.280 nan 0.000 0.469 51 A N 2.683 125.537 122.820 0.056 0.000 2.739 51 A HA -0.240 4.080 4.320 0.001 0.000 0.296 51 A C -0.522 177.036 177.584 -0.042 0.000 1.488 51 A CA 0.070 52.115 52.037 0.014 0.000 0.746 51 A CB -2.113 16.915 19.000 0.046 0.000 1.047 51 A HN 0.623 nan 8.150 nan 0.000 0.477 52 L N 0.946 122.104 121.223 -0.109 0.000 2.360 52 L HA 0.534 4.874 4.340 0.001 0.000 0.276 52 L C -1.947 174.869 176.870 -0.091 0.000 1.121 52 L CA -1.512 53.254 54.840 -0.124 0.000 0.845 52 L CB 0.282 42.223 42.059 -0.197 0.000 1.143 52 L HN 0.198 nan 8.230 nan 0.000 0.452 53 P HA 0.037 nan 4.420 nan 0.000 0.267 53 P C -0.501 176.765 177.300 -0.057 0.000 1.200 53 P CA 0.017 63.085 63.100 -0.054 0.000 0.772 53 P CB 0.412 32.085 31.700 -0.045 0.000 0.855 54 D N 0.852 121.225 120.400 -0.045 0.000 2.338 54 D HA -0.108 4.533 4.640 0.001 0.000 0.239 54 D C 0.597 176.876 176.300 -0.035 0.000 1.095 54 D CA 0.350 54.325 54.000 -0.041 0.000 0.888 54 D CB -1.016 39.765 40.800 -0.032 0.000 0.899 54 D HN 0.249 nan 8.370 nan 0.000 0.525 55 N N 0.418 119.097 118.700 -0.035 0.000 2.322 55 N HA -0.024 4.716 4.740 0.001 0.000 0.194 55 N C -0.447 175.043 175.510 -0.033 0.000 1.126 55 N CA -0.206 52.826 53.050 -0.030 0.000 0.845 55 N CB 0.236 38.707 38.487 -0.026 0.000 0.976 55 N HN 0.035 nan 8.380 nan 0.000 0.475 56 V N 1.513 121.401 119.914 -0.044 0.000 2.459 56 V HA 0.439 4.559 4.120 0.001 0.000 0.295 56 V C -2.230 173.839 176.094 -0.041 0.000 1.029 56 V CA -1.812 60.460 62.300 -0.046 0.000 0.874 56 V CB 1.648 33.428 31.823 -0.071 0.000 0.985 56 V HN -0.001 nan 8.190 nan 0.000 0.438 57 P HA 0.372 nan 4.420 nan 0.000 0.269 57 P C -0.631 176.652 177.300 -0.027 0.000 1.215 57 P CA 0.028 63.117 63.100 -0.019 0.000 0.780 57 P CB 0.462 32.161 31.700 -0.002 0.000 0.898 58 I N -2.049 118.499 120.570 -0.037 0.000 2.934 58 I HA 0.700 4.871 4.170 0.001 0.000 0.306 58 I C -0.217 175.878 176.117 -0.038 0.000 1.110 58 I CA -1.903 59.371 61.300 -0.044 0.000 1.019 58 I CB 2.252 40.210 38.000 -0.070 0.000 1.227 58 I HN -0.059 nan 8.210 nan 0.000 0.434 59 R N 3.285 123.765 120.500 -0.034 0.000 2.370 59 R HA 0.508 4.848 4.340 0.001 0.000 0.309 59 R C -0.824 175.464 176.300 -0.020 0.000 1.059 59 R CA -0.101 55.929 56.100 -0.116 0.000 0.981 59 R CB 0.265 30.374 30.300 -0.318 0.000 0.972 59 R HN 0.660 nan 8.270 nan 0.000 0.437 60 V N 2.266 122.164 119.914 -0.027 0.000 3.046 60 V HA 0.742 4.862 4.120 0.001 0.000 0.316 60 V C -2.360 173.767 176.094 0.053 0.000 1.104 60 V CA -3.009 59.313 62.300 0.036 0.000 1.006 60 V CB 1.738 33.572 31.823 0.019 0.000 1.058 60 V HN 0.671 nan 8.190 nan 0.000 0.440 61 P HA 0.474 nan 4.420 nan 0.000 0.261 61 P C 0.256 177.585 177.300 0.047 0.000 1.183 61 P CA 1.539 64.689 63.100 0.085 0.000 0.761 61 P CB 0.110 31.851 31.700 0.069 0.000 0.785 62 G N 1.545 110.374 108.800 0.048 0.000 2.361 62 G HA2 0.120 4.081 3.960 0.001 0.000 0.305 62 G HA3 0.120 4.081 3.960 0.001 0.000 0.305 62 G C -1.572 173.337 174.900 0.014 0.000 1.367 62 G CA -0.972 44.140 45.100 0.020 0.000 0.951 62 G HN 0.385 nan 8.290 nan 0.000 0.615 63 K N -1.138 119.261 120.400 -0.002 0.000 2.118 63 K HA 0.588 4.908 4.320 0.001 0.000 0.264 63 K C -0.395 176.183 176.600 -0.037 0.000 1.000 63 K CA -0.304 55.977 56.287 -0.010 0.000 0.929 63 K CB 1.665 34.159 32.500 -0.009 0.000 1.021 63 K HN 0.746 nan 8.250 nan 0.000 0.463 64 c N 4.137 122.710 118.600 -0.046 0.000 2.344 64 c HA 0.581 5.151 4.570 0.001 0.000 0.326 64 c C -0.810 173.248 174.090 -0.054 0.000 1.201 64 c CA -0.490 55.796 56.329 -0.071 0.000 1.410 64 c CB -0.541 41.903 42.510 -0.111 0.000 2.070 64 c HN 0.886 nan 8.230 nan 0.000 0.445 65 R N 0.000 120.471 120.500 -0.049 0.000 0.000 65 R HA 0.000 4.341 4.340 0.001 0.000 0.000 65 R CA 0.000 56.077 56.100 -0.039 0.000 0.000 65 R CB 0.000 30.284 30.300 -0.027 0.000 0.000 65 R HN 0.000 nan 8.270 nan 0.000 0.000