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 2g3d_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASKGEELFTG VVPILVELDG DVNGHKFSVS GEGEGDATYG KLTLKFICTT DATA SEQUENCE GKLPVPWPTL VTTLG 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 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 S N -0.245 115.461 115.700 0.011 0.000 2.713 2 S HA 0.485 4.954 4.470 -0.002 0.000 0.283 2 S C 0.981 175.599 174.600 0.031 0.000 1.161 2 S CA 0.318 58.529 58.200 0.019 0.000 0.999 2 S CB 1.426 64.638 63.200 0.019 0.000 1.039 2 S HN 1.090 nan 8.310 nan 0.000 0.548 3 K N 0.629 121.048 120.400 0.031 0.000 2.057 3 K HA -0.063 4.256 4.320 -0.002 0.000 0.207 3 K C 2.029 178.664 176.600 0.058 0.000 1.049 3 K CA 1.566 57.875 56.287 0.036 0.000 0.931 3 K CB -1.262 31.254 32.500 0.027 0.000 0.714 3 K HN 0.819 nan 8.250 nan 0.000 0.440 4 G N 1.029 109.875 108.800 0.075 0.000 2.432 4 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.219 4 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.219 4 G C 1.276 176.307 174.900 0.219 0.000 1.135 4 G CA 0.973 46.153 45.100 0.133 0.000 0.767 4 G HN 0.600 nan 8.290 nan 0.000 0.550 5 E N 0.664 120.957 120.200 0.155 0.000 2.209 5 E HA -0.179 4.170 4.350 -0.002 0.000 0.196 5 E C 2.130 178.853 176.600 0.204 0.000 0.993 5 E CA 1.203 57.711 56.400 0.181 0.000 0.819 5 E CB -0.158 29.584 29.700 0.069 0.000 0.745 5 E HN 0.643 nan 8.360 nan 0.000 0.477 6 E N 0.188 120.459 120.200 0.118 0.000 2.265 6 E HA -0.156 4.194 4.350 -0.002 0.000 0.196 6 E C 1.911 178.532 176.600 0.035 0.000 0.996 6 E CA 0.692 57.132 56.400 0.066 0.000 0.832 6 E CB -0.051 29.669 29.700 0.033 0.000 0.756 6 E HN 0.409 nan 8.360 nan 0.000 0.491 7 L N -0.378 120.856 121.223 0.017 0.000 2.551 7 L HA -0.031 4.308 4.340 -0.002 0.000 0.228 7 L C 0.957 177.584 176.870 -0.404 0.000 1.153 7 L CA 0.537 55.250 54.840 -0.211 0.000 0.851 7 L CB 0.024 41.885 42.059 -0.329 0.000 0.959 7 L HN 0.102 nan 8.230 nan 0.000 0.451 8 F N -1.559 118.389 119.950 -0.004 0.000 2.683 8 F HA 0.059 4.587 4.527 0.001 0.000 0.306 8 F C 2.137 177.930 175.800 -0.012 0.000 1.102 8 F CA 0.064 58.062 58.000 -0.004 0.000 1.244 8 F CB -0.001 38.995 39.000 -0.006 0.000 1.029 8 F HN -0.023 nan 8.300 nan 0.000 0.545 9 T N -2.724 111.886 114.554 0.094 0.000 3.055 9 T HA 0.252 4.601 4.350 -0.002 0.000 0.265 9 T C 1.200 175.924 174.700 0.040 0.000 1.111 9 T CA 0.755 62.885 62.100 0.052 0.000 1.118 9 T CB -0.135 68.749 68.868 0.027 0.000 0.909 9 T HN 0.189 nan 8.240 nan 0.000 0.501 10 G N 0.500 109.322 108.800 0.037 0.000 3.209 10 G HA2 0.564 4.523 3.960 -0.002 0.000 0.236 10 G HA3 0.564 4.523 3.960 -0.002 0.000 0.236 10 G C -1.076 173.860 174.900 0.059 0.000 1.329 10 G CA -0.779 44.349 45.100 0.046 0.000 1.015 10 G HN 0.206 nan 8.290 nan 0.000 0.571 11 V N 0.298 120.244 119.914 0.054 0.000 2.508 11 V HA 0.343 4.462 4.120 -0.002 0.000 0.281 11 V C -0.073 176.030 176.094 0.014 0.000 1.041 11 V CA -0.218 62.112 62.300 0.050 0.000 1.016 11 V CB 0.969 32.817 31.823 0.041 0.000 0.984 11 V HN 0.358 nan 8.190 nan 0.000 0.478 12 V N 7.986 127.911 119.914 0.018 0.000 2.448 12 V HA 0.403 4.522 4.120 -0.002 0.000 0.295 12 V C -2.138 173.955 176.094 -0.001 0.000 1.025 12 V CA -1.826 60.462 62.300 -0.021 0.000 0.859 12 V CB 2.024 33.810 31.823 -0.062 0.000 0.988 12 V HN 0.749 nan 8.190 nan 0.000 0.431 13 P HA 0.398 nan 4.420 nan 0.000 0.271 13 P C -0.877 176.424 177.300 0.000 0.000 1.218 13 P CA -0.003 63.091 63.100 -0.010 0.000 0.780 13 P CB 1.101 32.791 31.700 -0.017 0.000 0.901 14 I N 2.250 122.822 120.570 0.003 0.000 2.545 14 I HA 0.408 4.577 4.170 -0.002 0.000 0.292 14 I C -0.121 175.999 176.117 0.006 0.000 1.040 14 I CA -0.923 60.388 61.300 0.019 0.000 1.068 14 I CB 1.901 39.922 38.000 0.035 0.000 1.251 14 I HN 0.076 nan 8.210 nan 0.000 0.424 15 L N 6.102 127.340 121.223 0.026 0.000 2.365 15 L HA 0.706 5.045 4.340 -0.002 0.000 0.273 15 L C -0.991 175.920 176.870 0.070 0.000 1.000 15 L CA -0.959 53.900 54.840 0.031 0.000 0.819 15 L CB 2.269 44.344 42.059 0.027 0.000 1.284 15 L HN 0.241 nan 8.230 nan 0.000 0.418 16 V N 1.833 121.806 119.914 0.100 0.000 2.588 16 V HA 0.541 4.660 4.120 -0.002 0.000 0.304 16 V C -0.657 175.532 176.094 0.158 0.000 1.042 16 V CA -0.669 61.731 62.300 0.167 0.000 0.877 16 V CB 2.123 34.138 31.823 0.320 0.000 0.996 16 V HN 0.637 nan 8.190 nan 0.000 0.425 17 E N 4.157 124.432 120.200 0.125 0.000 2.263 17 E HA 0.555 4.904 4.350 -0.002 0.000 0.268 17 E C -1.397 175.250 176.600 0.078 0.000 0.884 17 E CA -0.464 55.997 56.400 0.102 0.000 0.766 17 E CB 3.189 32.929 29.700 0.066 0.000 1.196 17 E HN 0.633 nan 8.360 nan 0.000 0.416 18 L N 2.440 123.707 121.223 0.074 0.000 2.385 18 L HA 0.504 4.843 4.340 -0.002 0.000 0.273 18 L C -1.276 175.562 176.870 -0.054 0.000 0.990 18 L CA -0.577 54.274 54.840 0.018 0.000 0.821 18 L CB 1.533 43.618 42.059 0.044 0.000 1.279 18 L HN 0.229 nan 8.230 nan 0.000 0.412 19 D N 3.649 123.977 120.400 -0.120 0.000 2.278 19 D HA 0.669 5.308 4.640 -0.002 0.000 0.245 19 D C -0.352 175.717 176.300 -0.385 0.000 1.052 19 D CA -0.025 53.841 54.000 -0.224 0.000 0.834 19 D CB 2.229 42.945 40.800 -0.141 0.000 1.194 19 D HN 0.736 nan 8.370 nan 0.000 0.481 20 G N 0.468 108.810 108.800 -0.763 0.000 2.563 20 G HA2 0.493 4.452 3.960 -0.002 0.000 0.302 20 G HA3 0.493 4.452 3.960 -0.002 0.000 0.302 20 G C -1.511 172.968 174.900 -0.701 0.000 1.301 20 G CA -0.507 43.996 45.100 -0.994 0.000 0.965 20 G HN 0.291 nan 8.290 nan 0.000 0.480 21 D N 0.480 120.713 120.400 -0.279 0.000 2.478 21 D HA 0.375 5.014 4.640 -0.002 0.000 0.240 21 D C -1.300 175.053 176.300 0.090 0.000 1.364 21 D CA -0.240 53.735 54.000 -0.042 0.000 0.987 21 D CB 1.873 42.639 40.800 -0.057 0.000 1.328 21 D HN 0.180 nan 8.370 nan 0.000 0.584 22 V N 4.621 124.673 119.914 0.231 0.000 2.376 22 V HA 0.308 4.427 4.120 -0.002 0.000 0.287 22 V C 0.252 176.470 176.094 0.207 0.000 1.015 22 V CA -0.776 61.646 62.300 0.203 0.000 0.834 22 V CB 1.136 33.089 31.823 0.217 0.000 1.001 22 V HN 0.661 nan 8.190 nan 0.000 0.428 23 N N 4.188 122.959 118.700 0.118 0.000 2.721 23 N HA -0.218 4.521 4.740 -0.002 0.000 0.249 23 N C 1.179 176.671 175.510 -0.029 0.000 1.072 23 N CA 1.835 54.933 53.050 0.079 0.000 0.710 23 N CB -1.039 37.535 38.487 0.144 0.000 0.993 23 N HN 1.429 nan 8.380 nan 0.000 0.547 24 G N -2.199 106.578 108.800 -0.039 0.000 2.199 24 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.254 24 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.254 24 G C -0.149 174.654 174.900 -0.162 0.000 0.982 24 G CA 0.400 45.426 45.100 -0.123 0.000 0.632 24 G HN 0.704 nan 8.290 nan 0.000 0.529 25 H N 1.645 120.750 119.070 0.059 0.000 2.934 25 H HA 0.516 5.071 4.556 -0.002 0.000 0.273 25 H C 0.552 175.990 175.328 0.182 0.000 1.121 25 H CA 0.197 56.298 56.048 0.089 0.000 1.451 25 H CB 0.579 30.379 29.762 0.064 0.000 1.469 25 H HN 0.283 nan 8.280 nan 0.000 0.476 26 K N 3.884 124.412 120.400 0.212 0.000 2.130 26 K HA 0.464 4.783 4.320 -0.002 0.000 0.268 26 K C -0.859 175.889 176.600 0.246 0.000 0.983 26 K CA -0.717 55.652 56.287 0.136 0.000 0.893 26 K CB 1.420 33.934 32.500 0.024 0.000 1.066 26 K HN 0.468 nan 8.250 nan 0.000 0.450 27 F N -2.436 117.511 119.950 -0.004 0.000 2.741 27 F HA 0.550 5.076 4.527 -0.002 0.000 0.311 27 F C -1.242 174.552 175.800 -0.009 0.000 1.149 27 F CA -0.969 57.022 58.000 -0.015 0.000 0.930 27 F CB 1.338 40.307 39.000 -0.052 0.000 1.312 27 F HN 0.263 nan 8.300 nan 0.000 0.450 28 S N 0.943 116.707 115.700 0.108 0.000 2.548 28 S HA 0.847 5.316 4.470 -0.002 0.000 0.286 28 S C -1.417 173.302 174.600 0.199 0.000 1.098 28 S CA -0.788 57.450 58.200 0.063 0.000 0.930 28 S CB 2.111 65.335 63.200 0.040 0.000 1.070 28 S HN 0.650 nan 8.310 nan 0.000 0.480 29 V N 2.038 122.068 119.914 0.192 0.000 2.638 29 V HA 0.596 4.715 4.120 -0.002 0.000 0.306 29 V C -0.515 175.731 176.094 0.253 0.000 1.052 29 V CA -0.584 61.886 62.300 0.283 0.000 0.885 29 V CB 2.158 34.189 31.823 0.348 0.000 0.999 29 V HN 0.880 nan 8.190 nan 0.000 0.424 30 S N 2.349 118.207 115.700 0.263 0.000 2.454 30 S HA 0.846 5.315 4.470 -0.002 0.000 0.306 30 S C 0.179 174.922 174.600 0.237 0.000 1.100 30 S CA -0.481 57.844 58.200 0.208 0.000 1.087 30 S CB 1.808 65.085 63.200 0.128 0.000 1.019 30 S HN 1.112 nan 8.310 nan 0.000 0.480 31 G N 1.496 110.408 108.800 0.188 0.000 2.519 31 G HA2 0.713 4.672 3.960 -0.002 0.000 0.307 31 G HA3 0.713 4.672 3.960 -0.002 0.000 0.307 31 G C -1.509 173.311 174.900 -0.133 0.000 1.266 31 G CA -0.691 44.361 45.100 -0.079 0.000 0.970 31 G HN 0.592 nan 8.290 nan 0.000 0.481 32 E N -0.589 119.462 120.200 -0.249 0.000 2.340 32 E HA 0.694 5.043 4.350 -0.002 0.000 0.273 32 E C -0.029 176.456 176.600 -0.192 0.000 0.891 32 E CA -0.722 55.584 56.400 -0.156 0.000 0.757 32 E CB 2.702 32.343 29.700 -0.099 0.000 1.231 32 E HN 0.933 nan 8.360 nan 0.000 0.439 33 G N 1.412 110.142 108.800 -0.116 0.000 2.441 33 G HA2 0.335 4.294 3.960 -0.002 0.000 0.225 33 G HA3 0.335 4.294 3.960 -0.002 0.000 0.225 33 G C -1.659 173.214 174.900 -0.044 0.000 1.200 33 G CA -0.547 44.496 45.100 -0.096 0.000 0.947 33 G HN 0.593 nan 8.290 nan 0.000 0.484 34 E N -1.360 118.826 120.200 -0.023 0.000 2.407 34 E HA 0.604 4.953 4.350 -0.002 0.000 0.279 34 E C -0.626 175.995 176.600 0.035 0.000 1.012 34 E CA -0.853 55.551 56.400 0.007 0.000 0.800 34 E CB 1.747 31.449 29.700 0.004 0.000 1.276 34 E HN 1.292 nan 8.360 nan 0.000 0.452 35 G N 0.473 109.312 108.800 0.065 0.000 2.524 35 G HA2 0.485 4.444 3.960 -0.002 0.000 0.310 35 G HA3 0.485 4.444 3.960 -0.002 0.000 0.310 35 G C -1.559 173.415 174.900 0.122 0.000 1.279 35 G CA -0.478 44.682 45.100 0.099 0.000 0.974 35 G HN 0.426 nan 8.290 nan 0.000 0.484 36 D N 1.277 121.762 120.400 0.141 0.000 2.378 36 D HA 0.445 5.084 4.640 -0.002 0.000 0.265 36 D C 1.190 177.588 176.300 0.163 0.000 1.229 36 D CA -0.101 54.007 54.000 0.180 0.000 0.914 36 D CB 1.238 42.182 40.800 0.240 0.000 1.140 36 D HN 0.372 nan 8.370 nan 0.000 0.516 37 A N 1.866 124.763 122.820 0.129 0.000 2.019 37 A HA -0.137 4.182 4.320 -0.002 0.000 0.219 37 A C 2.020 179.581 177.584 -0.038 0.000 1.164 37 A CA 1.568 53.638 52.037 0.054 0.000 0.644 37 A CB -0.362 18.667 19.000 0.048 0.000 0.805 37 A HN 0.507 nan 8.150 nan 0.000 0.449 38 T N -1.142 113.340 114.554 -0.121 0.000 2.778 38 T HA -0.188 4.161 4.350 -0.002 0.000 0.269 38 T C 0.955 175.310 174.700 -0.575 0.000 1.050 38 T CA 1.942 63.797 62.100 -0.408 0.000 1.137 38 T CB -0.413 68.075 68.868 -0.634 0.000 0.860 38 T HN 0.700 nan 8.240 nan 0.000 0.468 39 Y N -0.394 119.920 120.300 0.022 0.000 2.531 39 Y HA 0.461 5.010 4.550 -0.002 0.000 0.249 39 Y C 1.677 177.585 175.900 0.014 0.000 1.168 39 Y CA -0.667 57.443 58.100 0.016 0.000 1.226 39 Y CB -0.041 38.428 38.460 0.015 0.000 1.177 39 Y HN 0.200 nan 8.280 nan 0.000 0.527 40 G N 1.455 110.307 108.800 0.087 0.000 2.258 40 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.274 40 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.274 40 G C 0.185 175.135 174.900 0.083 0.000 1.021 40 G CA 0.572 45.708 45.100 0.061 0.000 0.798 40 G HN 0.381 nan 8.290 nan 0.000 0.507 41 K N -0.288 120.182 120.400 0.117 0.000 2.235 41 K HA 0.733 5.052 4.320 -0.002 0.000 0.266 41 K C -0.229 176.420 176.600 0.082 0.000 0.980 41 K CA -0.909 55.436 56.287 0.098 0.000 0.849 41 K CB 0.692 33.259 32.500 0.111 0.000 1.098 41 K HN 0.144 nan 8.250 nan 0.000 0.445 42 L N 3.245 124.506 121.223 0.063 0.000 2.362 42 L HA 0.466 4.805 4.340 -0.002 0.000 0.275 42 L C -0.673 176.219 176.870 0.036 0.000 0.998 42 L CA -0.712 54.163 54.840 0.057 0.000 0.820 42 L CB 2.344 44.445 42.059 0.071 0.000 1.270 42 L HN 0.770 nan 8.230 nan 0.000 0.415 43 T N 1.637 116.199 114.554 0.013 0.000 2.881 43 T HA 0.788 5.137 4.350 -0.002 0.000 0.291 43 T C -0.731 173.930 174.700 -0.065 0.000 0.990 43 T CA -0.648 61.441 62.100 -0.018 0.000 0.976 43 T CB 1.204 70.056 68.868 -0.026 0.000 0.970 43 T HN 0.325 nan 8.240 nan 0.000 0.438 44 L N 1.905 123.060 121.223 -0.114 0.000 2.434 44 L HA 0.675 5.014 4.340 -0.002 0.000 0.260 44 L C -0.646 175.971 176.870 -0.421 0.000 0.983 44 L CA -1.012 53.642 54.840 -0.309 0.000 0.820 44 L CB 2.898 44.740 42.059 -0.361 0.000 1.361 44 L HN 0.651 nan 8.230 nan 0.000 0.410 45 K N 2.039 122.102 120.400 -0.562 0.000 2.426 45 K HA 0.654 4.973 4.320 -0.002 0.000 0.254 45 K C -1.820 174.413 176.600 -0.612 0.000 0.936 45 K CA -0.398 55.621 56.287 -0.447 0.000 0.801 45 K CB 1.307 33.669 32.500 -0.230 0.000 1.139 45 K HN 0.317 nan 8.250 nan 0.000 0.424 46 F N 4.336 124.211 119.950 -0.126 0.000 2.480 46 F HA 0.540 5.066 4.527 -0.001 0.000 0.329 46 F C -0.019 175.742 175.800 -0.065 0.000 1.091 46 F CA -0.895 57.074 58.000 -0.052 0.000 0.972 46 F CB 1.472 40.472 39.000 0.001 0.000 1.150 46 F HN 0.227 nan 8.300 nan 0.000 0.467 47 I N 2.112 122.855 120.570 0.288 0.000 2.498 47 I HA 0.256 4.425 4.170 -0.002 0.000 0.290 47 I C -0.934 175.424 176.117 0.401 0.000 1.032 47 I CA -0.721 60.742 61.300 0.271 0.000 1.073 47 I CB 1.909 39.998 38.000 0.148 0.000 1.251 47 I HN 0.607 nan 8.210 nan 0.000 0.426 48 C N 5.114 124.691 119.300 0.461 0.000 2.442 48 C HA 0.234 4.693 4.460 -0.002 0.000 0.362 48 C C 1.782 176.899 174.990 0.211 0.000 1.242 48 C CA -0.031 59.181 59.018 0.324 0.000 1.741 48 C CB -0.765 27.109 27.740 0.224 0.000 2.378 48 C HN 0.967 nan 8.230 nan 0.000 0.549 49 T N 0.703 115.364 114.554 0.179 0.000 3.100 49 T HA -0.037 4.313 4.350 -0.002 0.000 0.253 49 T C 1.213 175.975 174.700 0.104 0.000 1.118 49 T CA 1.090 63.267 62.100 0.127 0.000 1.058 49 T CB -0.331 68.603 68.868 0.109 0.000 0.953 49 T HN 0.834 nan 8.240 nan 0.000 0.515 50 T N -2.308 112.315 114.554 0.116 0.000 3.069 50 T HA 0.618 4.967 4.350 -0.002 0.000 0.252 50 T C 1.292 176.041 174.700 0.081 0.000 1.053 50 T CA 0.219 62.376 62.100 0.095 0.000 0.964 50 T CB 0.193 69.129 68.868 0.113 0.000 1.005 50 T HN 0.814 nan 8.240 nan 0.000 0.532 51 G N 1.604 110.453 108.800 0.082 0.000 2.253 51 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.190 51 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.190 51 G C -1.203 173.727 174.900 0.050 0.000 1.274 51 G CA -0.495 44.642 45.100 0.062 0.000 1.275 51 G HN 0.542 nan 8.290 nan 0.000 0.518 52 K N 0.633 121.041 120.400 0.014 0.000 2.276 52 K HA 0.548 4.867 4.320 -0.002 0.000 0.283 52 K C -0.171 176.350 176.600 -0.131 0.000 1.044 52 K CA -0.641 55.627 56.287 -0.032 0.000 0.944 52 K CB 0.990 33.466 32.500 -0.040 0.000 1.012 52 K HN 0.518 nan 8.250 nan 0.000 0.472 53 L N 7.519 128.593 121.223 -0.250 0.000 2.410 53 L HA 0.156 4.495 4.340 -0.002 0.000 0.273 53 L C -1.702 174.843 176.870 -0.542 0.000 1.144 53 L CA -1.050 53.453 54.840 -0.560 0.000 0.863 53 L CB 0.899 42.399 42.059 -0.932 0.000 1.140 53 L HN 0.668 nan 8.230 nan 0.000 0.463 54 P HA 0.049 nan 4.420 nan 0.000 0.255 54 P C -0.571 176.451 177.300 -0.463 0.000 1.248 54 P CA 0.335 63.151 63.100 -0.474 0.000 0.807 54 P CB 0.110 31.570 31.700 -0.399 0.000 1.150 55 V N -4.667 114.922 119.914 -0.542 0.000 3.130 55 V HA 0.719 4.838 4.120 -0.002 0.000 0.310 55 V C -3.207 172.649 176.094 -0.398 0.000 1.158 55 V CA -3.227 58.835 62.300 -0.398 0.000 1.029 55 V CB 1.380 32.994 31.823 -0.348 0.000 1.057 55 V HN -0.340 nan 8.190 nan 0.000 0.436 56 P HA 0.241 nan 4.420 nan 0.000 0.271 56 P C -0.128 177.077 177.300 -0.158 0.000 1.216 56 P CA 0.142 63.140 63.100 -0.169 0.000 0.771 56 P CB 0.431 32.089 31.700 -0.070 0.000 0.864 57 W N 4.000 125.245 121.300 -0.092 0.000 2.318 57 W HA -0.154 4.504 4.660 -0.002 0.000 0.313 57 W C -0.621 175.852 176.519 -0.078 0.000 1.221 57 W CA 1.485 58.778 57.345 -0.086 0.000 1.266 57 W CB -2.465 26.963 29.460 -0.054 0.000 1.150 57 W HN 0.545 nan 8.180 nan 0.000 0.496 58 P HA -0.194 nan 4.420 nan 0.000 0.219 58 P C 1.574 178.898 177.300 0.040 0.000 1.146 58 P CA 2.673 65.826 63.100 0.088 0.000 0.808 58 P CB -0.552 31.184 31.700 0.061 0.000 0.779 59 T N -3.911 110.647 114.554 0.006 0.000 3.072 59 T HA -0.000 4.349 4.350 -0.002 0.000 0.266 59 T C 1.380 176.070 174.700 -0.016 0.000 1.127 59 T CA 0.744 62.834 62.100 -0.016 0.000 1.107 59 T CB -0.887 67.954 68.868 -0.044 0.000 0.910 59 T HN 0.084 nan 8.240 nan 0.000 0.513 60 L N 0.196 121.411 121.223 -0.013 0.000 2.640 60 L HA 0.287 4.626 4.340 -0.002 0.000 0.230 60 L C 2.351 179.200 176.870 -0.035 0.000 1.123 60 L CA -0.150 54.677 54.840 -0.022 0.000 0.900 60 L CB 0.037 42.071 42.059 -0.042 0.000 1.146 60 L HN 0.109 nan 8.230 nan 0.000 0.484 61 V N 0.511 120.419 119.914 -0.009 0.000 2.343 61 V HA -0.285 3.834 4.120 -0.002 0.000 0.247 61 V C 2.759 178.849 176.094 -0.007 0.000 1.051 61 V CA 2.673 64.963 62.300 -0.017 0.000 1.036 61 V CB -0.852 30.985 31.823 0.022 0.000 0.654 61 V HN 0.662 nan 8.190 nan 0.000 0.451 62 T N -3.358 111.198 114.554 0.004 0.000 2.915 62 T HA -0.172 4.177 4.350 -0.002 0.000 0.269 62 T C 1.696 176.402 174.700 0.011 0.000 1.071 62 T CA 1.873 63.980 62.100 0.012 0.000 1.132 62 T CB -0.447 68.427 68.868 0.011 0.000 0.878 62 T HN 0.462 nan 8.240 nan 0.000 0.479 63 T N 1.639 116.192 114.554 -0.001 0.000 2.901 63 T HA 0.315 4.665 4.350 -0.002 0.000 0.252 63 T C 1.768 176.471 174.700 0.006 0.000 1.035 63 T CA 0.581 62.684 62.100 0.005 0.000 1.142 63 T CB -0.200 68.670 68.868 0.003 0.000 0.869 63 T HN 0.271 nan 8.240 nan 0.000 0.442 64 L N 0.339 121.533 121.223 -0.049 0.000 2.416 64 L HA 0.308 4.647 4.340 -0.002 0.000 0.216 64 L C 1.647 178.556 176.870 0.065 0.000 1.098 64 L CA -0.156 54.629 54.840 -0.093 0.000 0.840 64 L CB -0.340 41.372 42.059 -0.578 0.000 0.981 64 L HN 0.214 nan 8.230 nan 0.000 0.462 65 G N 0.000 108.838 108.800 0.064 0.000 0.000 65 G HA2 0.000 3.959 3.960 -0.002 0.000 0.000 65 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 65 G CA 0.000 45.211 45.100 0.185 0.000 0.000 65 G HN 0.000 nan 8.290 nan 0.000 0.000