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 2ofs_1_A DATA FIRST_RESID 0 DATA SEQUENCE FLQcYNcPNP TADcKTAVQc SSDFDAcLIT KAGLQVYNKc WKFEHcNFND DATA SEQUENCE VTTRLRENEL TYYccKKDLc NFNEQ 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 0 F HA 0.000 nan 4.527 nan 0.000 0.000 0 F C 0.000 175.821 175.800 0.035 0.000 0.000 0 F CA 0.000 58.022 58.000 0.037 0.000 0.000 0 F CB 0.000 39.021 39.000 0.034 0.000 0.000 1 L N 2.119 123.538 121.223 0.327 0.000 2.331 1 L HA 0.559 4.899 4.340 -0.000 0.000 0.275 1 L C -0.913 176.119 176.870 0.270 0.000 1.022 1 L CA -0.736 54.236 54.840 0.220 0.000 0.812 1 L CB 2.103 44.239 42.059 0.130 0.000 1.257 1 L HN 0.784 nan 8.230 nan 0.000 0.435 2 Q N 2.318 122.226 119.800 0.179 0.000 2.274 2 Q HA 0.518 4.858 4.340 -0.000 0.000 0.260 2 Q C -1.384 174.593 176.000 -0.038 0.000 0.974 2 Q CA -0.648 55.197 55.803 0.070 0.000 0.876 2 Q CB 2.555 31.327 28.738 0.057 0.000 1.297 2 Q HN 0.566 nan 8.270 nan 0.000 0.446 3 c N 1.018 119.556 118.600 -0.103 0.000 2.994 3 c HA 0.399 4.969 4.570 -0.000 0.000 0.305 3 c C -0.953 173.019 174.090 -0.195 0.000 1.251 3 c CA -1.122 55.121 56.329 -0.144 0.000 1.478 3 c CB 0.879 43.346 42.510 -0.071 0.000 1.922 3 c HN 0.796 nan 8.230 nan 0.000 0.472 4 Y N 1.889 122.204 120.300 0.024 0.000 2.544 4 Y HA 0.284 4.836 4.550 0.004 0.000 0.330 4 Y C 0.640 176.530 175.900 -0.016 0.000 1.136 4 Y CA 0.614 58.722 58.100 0.013 0.000 1.417 4 Y CB 0.286 38.764 38.460 0.029 0.000 1.229 4 Y HN 0.655 nan 8.280 nan 0.000 0.532 5 N N 2.808 121.578 118.700 0.117 0.000 2.533 5 N HA 0.421 5.161 4.740 -0.000 0.000 0.289 5 N C -2.083 173.451 175.510 0.041 0.000 1.103 5 N CA -0.301 52.771 53.050 0.038 0.000 0.877 5 N CB 0.718 39.183 38.487 -0.037 0.000 1.419 5 N HN 0.548 nan 8.380 nan 0.000 0.517 6 c N 4.818 123.441 118.600 0.039 0.000 2.379 6 c HA 0.528 5.098 4.570 -0.000 0.000 0.323 6 c C -0.919 173.193 174.090 0.036 0.000 1.262 6 c CA -1.170 55.175 56.329 0.026 0.000 1.581 6 c CB 2.085 44.598 42.510 0.006 0.000 2.221 6 c HN 0.665 nan 8.230 nan 0.000 0.497 7 P HA -0.134 nan 4.420 nan 0.000 0.218 7 P C -0.166 177.175 177.300 0.068 0.000 1.148 7 P CA 1.482 64.614 63.100 0.053 0.000 0.822 7 P CB 0.248 31.973 31.700 0.040 0.000 0.784 8 N N -0.910 117.810 118.700 0.033 0.000 2.262 8 N HA 0.332 5.072 4.740 -0.000 0.000 0.295 8 N C -2.829 172.627 175.510 -0.091 0.000 1.161 8 N CA -2.048 51.009 53.050 0.013 0.000 0.767 8 N CB 1.529 40.018 38.487 0.004 0.000 1.499 8 N HN -0.083 nan 8.380 nan 0.000 0.476 9 P HA 0.045 nan 4.420 nan 0.000 0.268 9 P C -0.773 176.367 177.300 -0.266 0.000 1.204 9 P CA 0.264 63.062 63.100 -0.503 0.000 0.768 9 P CB 0.976 32.129 31.700 -0.912 0.000 0.842 10 T N 0.316 114.736 114.554 -0.223 0.000 2.821 10 T HA 0.505 4.855 4.350 -0.000 0.000 0.306 10 T C 1.024 175.649 174.700 -0.126 0.000 1.313 10 T CA 0.094 62.110 62.100 -0.139 0.000 1.012 10 T CB 1.166 69.978 68.868 -0.094 0.000 1.298 10 T HN 0.217 nan 8.240 nan 0.000 0.502 11 A N 1.321 124.085 122.820 -0.094 0.000 1.898 11 A HA 0.166 4.486 4.320 -0.000 0.000 0.216 11 A C 0.857 178.392 177.584 -0.081 0.000 1.181 11 A CA 1.651 53.640 52.037 -0.080 0.000 0.620 11 A CB -0.262 18.701 19.000 -0.061 0.000 0.819 11 A HN 0.686 nan 8.150 nan 0.000 0.442 12 D N -1.245 119.105 120.400 -0.083 0.000 2.517 12 D HA 0.175 4.815 4.640 -0.000 0.000 0.263 12 D C -1.151 175.083 176.300 -0.110 0.000 1.233 12 D CA -0.535 53.406 54.000 -0.099 0.000 0.849 12 D CB 0.200 40.950 40.800 -0.083 0.000 1.261 12 D HN 0.155 nan 8.370 nan 0.000 0.516 13 c N 3.964 122.491 118.600 -0.122 0.000 2.619 13 c HA 0.298 4.868 4.570 -0.000 0.000 0.389 13 c C 1.286 175.270 174.090 -0.178 0.000 1.314 13 c CA -0.078 56.193 56.329 -0.096 0.000 1.678 13 c CB -0.952 41.527 42.510 -0.051 0.000 2.398 13 c HN 0.595 nan 8.230 nan 0.000 0.582 14 K N 3.098 123.447 120.400 -0.084 0.000 2.402 14 K HA 0.109 4.429 4.320 -0.000 0.000 0.204 14 K C 0.408 177.113 176.600 0.174 0.000 1.056 14 K CA 0.037 56.289 56.287 -0.058 0.000 1.069 14 K CB 0.333 32.805 32.500 -0.046 0.000 0.888 14 K HN 0.682 nan 8.250 nan 0.000 0.546 15 T N 1.864 116.518 114.554 0.167 0.000 2.848 15 T HA 0.210 4.560 4.350 -0.000 0.000 0.283 15 T C -0.223 174.598 174.700 0.201 0.000 0.919 15 T CA -0.221 61.967 62.100 0.147 0.000 1.071 15 T CB 0.751 69.666 68.868 0.078 0.000 0.912 15 T HN 0.201 nan 8.240 nan 0.000 0.570 16 A N 3.787 126.704 122.820 0.161 0.000 2.362 16 A HA 0.608 4.928 4.320 -0.000 0.000 0.276 16 A C 0.483 178.056 177.584 -0.019 0.000 1.153 16 A CA -0.660 51.385 52.037 0.014 0.000 0.813 16 A CB 0.109 19.095 19.000 -0.023 0.000 1.081 16 A HN 0.827 nan 8.150 nan 0.000 0.507 17 V N 0.974 120.856 119.914 -0.054 0.000 2.864 17 V HA 0.716 4.836 4.120 -0.000 0.000 0.314 17 V C -0.780 175.267 176.094 -0.078 0.000 1.073 17 V CA -1.021 61.244 62.300 -0.057 0.000 0.956 17 V CB 1.776 33.572 31.823 -0.046 0.000 1.023 17 V HN 0.755 nan 8.190 nan 0.000 0.435 18 Q N 2.657 122.381 119.800 -0.126 0.000 2.349 18 Q HA 0.495 4.835 4.340 -0.000 0.000 0.254 18 Q C -0.284 175.653 176.000 -0.105 0.000 0.980 18 Q CA -0.036 55.644 55.803 -0.205 0.000 0.924 18 Q CB 0.746 29.145 28.738 -0.564 0.000 1.209 18 Q HN 0.924 nan 8.270 nan 0.000 0.445 19 c N 1.821 120.431 118.600 0.015 0.000 2.652 19 c HA 0.253 4.823 4.570 -0.000 0.000 0.412 19 c C 0.980 175.185 174.090 0.190 0.000 1.294 19 c CA -0.546 55.847 56.329 0.108 0.000 2.127 19 c CB 0.398 42.992 42.510 0.139 0.000 2.691 19 c HN 0.805 nan 8.230 nan 0.000 0.615 20 S N 1.742 117.621 115.700 0.298 0.000 2.563 20 S HA -0.013 4.457 4.470 -0.000 0.000 0.269 20 S C 1.463 176.159 174.600 0.160 0.000 1.364 20 S CA 0.253 58.575 58.200 0.203 0.000 1.010 20 S CB 0.493 63.794 63.200 0.169 0.000 0.877 20 S HN 1.018 nan 8.310 nan 0.000 0.549 21 S N 0.743 116.479 115.700 0.060 0.000 2.469 21 S HA -0.137 4.333 4.470 -0.000 0.000 0.238 21 S C 0.986 175.546 174.600 -0.067 0.000 0.998 21 S CA 1.031 59.250 58.200 0.031 0.000 0.957 21 S CB -0.326 62.885 63.200 0.018 0.000 0.764 21 S HN 0.658 nan 8.310 nan 0.000 0.514 22 D N 1.126 121.395 120.400 -0.218 0.000 2.182 22 D HA 0.036 4.676 4.640 -0.000 0.000 0.201 22 D C -0.184 175.806 176.300 -0.517 0.000 0.986 22 D CA 0.839 54.550 54.000 -0.481 0.000 0.847 22 D CB -0.223 40.063 40.800 -0.857 0.000 0.942 22 D HN 0.469 nan 8.370 nan 0.000 0.467 23 F N 0.647 120.584 119.950 -0.021 0.000 2.421 23 F HA 0.217 4.745 4.527 0.002 0.000 0.337 23 F C 1.045 176.838 175.800 -0.013 0.000 1.105 23 F CA -1.018 56.963 58.000 -0.032 0.000 1.049 23 F CB 1.370 40.365 39.000 -0.007 0.000 1.139 23 F HN -0.249 nan 8.300 nan 0.000 0.479 24 D N 0.142 120.624 120.400 0.137 0.000 2.500 24 D HA 0.429 5.069 4.640 -0.000 0.000 0.217 24 D C -0.240 176.024 176.300 -0.060 0.000 1.159 24 D CA -0.015 54.046 54.000 0.101 0.000 0.828 24 D CB 0.283 41.185 40.800 0.171 0.000 1.039 24 D HN 0.444 nan 8.370 nan 0.000 0.512 25 A N -0.459 122.233 122.820 -0.214 0.000 2.587 25 A HA 0.648 4.968 4.320 -0.000 0.000 0.293 25 A C -1.072 176.394 177.584 -0.198 0.000 1.087 25 A CA -0.756 50.958 52.037 -0.538 0.000 0.692 25 A CB 1.451 19.713 19.000 -1.229 0.000 1.291 25 A HN 0.246 nan 8.150 nan 0.000 0.407 26 c N 0.689 119.172 118.600 -0.195 0.000 2.376 26 c HA 0.749 5.319 4.570 -0.000 0.000 0.335 26 c C -0.210 173.794 174.090 -0.144 0.000 1.229 26 c CA -0.381 55.887 56.329 -0.102 0.000 1.867 26 c CB 0.563 43.038 42.510 -0.058 0.000 2.319 26 c HN 0.822 nan 8.230 nan 0.000 0.515 27 L N 3.912 125.050 121.223 -0.143 0.000 2.341 27 L HA 0.805 5.145 4.340 -0.000 0.000 0.278 27 L C -0.757 176.017 176.870 -0.160 0.000 1.005 27 L CA -0.268 54.407 54.840 -0.275 0.000 0.818 27 L CB 1.195 42.815 42.059 -0.732 0.000 1.259 27 L HN 0.684 nan 8.230 nan 0.000 0.418 28 I N 3.651 124.169 120.570 -0.086 0.000 2.406 28 I HA 0.684 4.854 4.170 -0.000 0.000 0.290 28 I C -0.905 175.207 176.117 -0.007 0.000 0.999 28 I CA 0.415 61.701 61.300 -0.023 0.000 1.124 28 I CB 1.976 39.983 38.000 0.012 0.000 1.289 28 I HN 0.677 nan 8.210 nan 0.000 0.441 29 T N 6.463 121.027 114.554 0.018 0.000 2.881 29 T HA 0.483 4.833 4.350 -0.000 0.000 0.290 29 T C -0.830 173.953 174.700 0.139 0.000 1.000 29 T CA -0.768 61.373 62.100 0.068 0.000 0.978 29 T CB 1.275 70.128 68.868 -0.024 0.000 0.997 29 T HN 0.458 nan 8.240 nan 0.000 0.443 30 K N 1.879 122.347 120.400 0.113 0.000 2.394 30 K HA 0.720 5.040 4.320 -0.000 0.000 0.260 30 K C -0.848 175.828 176.600 0.125 0.000 0.967 30 K CA -0.583 55.766 56.287 0.103 0.000 0.855 30 K CB 1.732 34.262 32.500 0.051 0.000 1.101 30 K HN 0.632 nan 8.250 nan 0.000 0.433 31 A N 3.206 126.118 122.820 0.153 0.000 2.431 31 A HA 0.682 5.002 4.320 -0.000 0.000 0.318 31 A C 0.617 178.260 177.584 0.097 0.000 1.330 31 A CA 0.068 52.188 52.037 0.139 0.000 0.804 31 A CB 0.101 19.213 19.000 0.186 0.000 1.135 31 A HN 0.853 nan 8.150 nan 0.000 0.483 32 G N 1.194 110.033 108.800 0.066 0.000 2.561 32 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.289 32 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.289 32 G C 0.727 175.642 174.900 0.026 0.000 1.169 32 G CA 1.184 46.308 45.100 0.040 0.000 0.980 32 G HN 2.105 nan 8.290 nan 0.000 0.550 33 L N 0.622 121.851 121.223 0.011 0.000 2.728 33 L HA 0.486 4.826 4.340 -0.000 0.000 0.238 33 L C 1.086 177.935 176.870 -0.036 0.000 1.143 33 L CA 0.802 55.637 54.840 -0.010 0.000 0.937 33 L CB 0.235 42.286 42.059 -0.013 0.000 1.225 33 L HN 0.744 nan 8.230 nan 0.000 0.507 34 Q N 0.629 120.408 119.800 -0.035 0.000 2.288 34 Q HA 0.537 4.877 4.340 -0.000 0.000 0.254 34 Q C -0.964 174.949 176.000 -0.145 0.000 0.932 34 Q CA -0.635 55.095 55.803 -0.123 0.000 0.902 34 Q CB 2.113 30.771 28.738 -0.132 0.000 1.203 34 Q HN 0.141 nan 8.270 nan 0.000 0.415 35 V N 3.160 122.914 119.914 -0.267 0.000 2.487 35 V HA 0.340 4.460 4.120 -0.000 0.000 0.298 35 V C -1.253 174.636 176.094 -0.342 0.000 1.028 35 V CA -0.886 61.305 62.300 -0.182 0.000 0.860 35 V CB 0.812 32.571 31.823 -0.107 0.000 0.991 35 V HN 0.676 nan 8.190 nan 0.000 0.427 36 Y N 2.956 123.219 120.300 -0.062 0.000 2.341 36 Y HA 0.525 5.073 4.550 -0.004 0.000 0.337 36 Y C 0.605 176.446 175.900 -0.098 0.000 1.014 36 Y CA -0.685 57.363 58.100 -0.087 0.000 1.111 36 Y CB 1.478 39.857 38.460 -0.135 0.000 1.194 36 Y HN 0.563 nan 8.280 nan 0.000 0.462 37 N N 4.452 123.182 118.700 0.050 0.000 2.399 37 N HA 0.442 5.182 4.740 -0.000 0.000 0.284 37 N C -1.328 174.198 175.510 0.027 0.000 1.025 37 N CA -0.839 52.233 53.050 0.036 0.000 0.885 37 N CB 2.393 40.926 38.487 0.076 0.000 1.339 37 N HN 0.580 nan 8.380 nan 0.000 0.487 38 K N 0.760 121.147 120.400 -0.022 0.000 2.527 38 K HA 0.404 4.724 4.320 -0.000 0.000 0.260 38 K C -0.973 175.598 176.600 -0.048 0.000 0.937 38 K CA -0.554 55.723 56.287 -0.016 0.000 0.826 38 K CB 2.220 34.747 32.500 0.046 0.000 1.359 38 K HN 0.461 nan 8.250 nan 0.000 0.434 39 c N 2.410 120.897 118.600 -0.189 0.000 2.634 39 c HA 0.222 4.792 4.570 -0.000 0.000 0.418 39 c C -0.009 173.920 174.090 -0.269 0.000 1.373 39 c CA -0.234 55.852 56.329 -0.406 0.000 1.756 39 c CB -0.899 41.030 42.510 -0.968 0.000 2.589 39 c HN 0.666 nan 8.230 nan 0.000 0.602 40 W N 1.189 122.338 121.300 -0.251 0.000 3.018 40 W HA 0.464 5.129 4.660 0.009 0.000 0.382 40 W C -1.269 175.320 176.519 0.118 0.000 1.161 40 W CA -0.797 56.544 57.345 -0.008 0.000 1.144 40 W CB 1.591 30.984 29.460 -0.112 0.000 1.499 40 W HN 0.460 nan 8.180 nan 0.000 0.596 41 K N 1.707 122.013 120.400 -0.156 0.000 2.426 41 K HA 0.269 4.589 4.320 -0.000 0.000 0.254 41 K C 0.380 176.898 176.600 -0.136 0.000 0.936 41 K CA -0.711 55.450 56.287 -0.210 0.000 0.801 41 K CB 2.235 34.469 32.500 -0.444 0.000 1.139 41 K HN 0.280 nan 8.250 nan 0.000 0.424 42 F N 1.885 121.827 119.950 -0.013 0.000 2.202 42 F HA -0.236 4.291 4.527 -0.001 0.000 0.301 42 F C 2.199 177.980 175.800 -0.033 0.000 1.082 42 F CA 1.541 59.553 58.000 0.019 0.000 1.313 42 F CB 0.149 39.150 39.000 0.002 0.000 1.024 42 F HN 0.701 nan 8.300 nan 0.000 0.495 43 E N -0.752 119.456 120.200 0.014 0.000 2.333 43 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 43 E C 0.802 177.378 176.600 -0.040 0.000 1.007 43 E CA 1.435 57.782 56.400 -0.087 0.000 0.845 43 E CB -0.436 29.124 29.700 -0.233 0.000 0.766 43 E HN 0.460 nan 8.360 nan 0.000 0.507 44 H N -0.461 118.596 119.070 -0.022 0.000 2.542 44 H HA 0.254 4.809 4.556 -0.001 0.000 0.283 44 H C -0.328 175.121 175.328 0.201 0.000 1.059 44 H CA -1.122 54.916 56.048 -0.017 0.000 1.162 44 H CB -0.106 29.459 29.762 -0.328 0.000 1.539 44 H HN 0.157 nan 8.280 nan 0.000 0.543 45 c N 3.322 122.089 118.600 0.278 0.000 2.484 45 c HA 0.280 4.850 4.570 -0.000 0.000 0.494 45 c C 0.463 174.586 174.090 0.055 0.000 1.052 45 c CA -0.573 55.863 56.329 0.179 0.000 1.307 45 c CB -2.455 40.240 42.510 0.309 0.000 1.464 45 c HN 0.698 nan 8.230 nan 0.000 0.564 46 N N -1.528 117.082 118.700 -0.150 0.000 2.927 46 N HA 0.424 5.164 4.740 -0.000 0.000 0.248 46 N C 0.004 175.363 175.510 -0.253 0.000 1.443 46 N CA -0.871 52.122 53.050 -0.095 0.000 0.870 46 N CB 0.369 38.905 38.487 0.082 0.000 1.444 46 N HN -0.097 nan 8.380 nan 0.000 0.519 47 F N 0.342 120.301 119.950 0.015 0.000 2.134 47 F HA -0.071 4.452 4.527 -0.007 0.000 0.299 47 F C 2.364 178.152 175.800 -0.019 0.000 1.097 47 F CA 1.389 59.399 58.000 0.016 0.000 1.264 47 F CB -0.401 38.665 39.000 0.110 0.000 1.001 47 F HN 0.742 nan 8.300 nan 0.000 0.479 48 N N 0.389 119.202 118.700 0.188 0.000 2.043 48 N HA -0.203 4.537 4.740 -0.000 0.000 0.193 48 N C 1.340 176.877 175.510 0.045 0.000 1.037 48 N CA 2.063 55.174 53.050 0.101 0.000 0.851 48 N CB -0.205 38.330 38.487 0.080 0.000 1.027 48 N HN 0.184 nan 8.380 nan 0.000 0.422 49 D N 0.095 120.511 120.400 0.027 0.000 2.162 49 D HA -0.028 4.612 4.640 -0.000 0.000 0.203 49 D C 2.147 178.481 176.300 0.058 0.000 0.967 49 D CA 0.401 54.398 54.000 -0.005 0.000 0.840 49 D CB -0.159 40.643 40.800 0.004 0.000 0.972 49 D HN 0.116 nan 8.370 nan 0.000 0.482 50 V N 1.406 121.322 119.914 0.003 0.000 2.270 50 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 50 V C 2.793 178.844 176.094 -0.072 0.000 1.043 50 V CA 2.222 64.476 62.300 -0.076 0.000 1.014 50 V CB -1.047 30.507 31.823 -0.447 0.000 0.645 50 V HN 0.357 nan 8.190 nan 0.000 0.447 51 T N -0.629 113.916 114.554 -0.015 0.000 2.708 51 T HA -0.254 4.096 4.350 -0.000 0.000 0.266 51 T C 1.943 176.637 174.700 -0.009 0.000 1.037 51 T CA 2.350 64.457 62.100 0.012 0.000 1.146 51 T CB -1.072 67.848 68.868 0.086 0.000 0.865 51 T HN 0.622 nan 8.240 nan 0.000 0.435 52 T N 0.153 114.708 114.554 0.001 0.000 2.821 52 T HA 0.008 4.358 4.350 -0.000 0.000 0.267 52 T C 2.187 176.877 174.700 -0.016 0.000 1.046 52 T CA 0.754 62.849 62.100 -0.009 0.000 1.139 52 T CB -0.405 68.454 68.868 -0.015 0.000 0.871 52 T HN 0.412 nan 8.240 nan 0.000 0.454 53 R N 0.406 120.904 120.500 -0.003 0.000 2.119 53 R HA 0.285 4.625 4.340 -0.000 0.000 0.222 53 R C 2.240 178.548 176.300 0.013 0.000 1.088 53 R CA 0.812 56.931 56.100 0.031 0.000 0.984 53 R CB -0.252 30.127 30.300 0.131 0.000 0.884 53 R HN 0.403 nan 8.270 nan 0.000 0.447 54 L N -0.380 120.791 121.223 -0.085 0.000 2.554 54 L HA 0.182 4.522 4.340 -0.000 0.000 0.225 54 L C 0.291 177.080 176.870 -0.134 0.000 1.104 54 L CA 0.033 54.726 54.840 -0.245 0.000 0.866 54 L CB 0.089 41.780 42.059 -0.613 0.000 1.047 54 L HN 0.119 nan 8.230 nan 0.000 0.468 55 R N 0.784 121.246 120.500 -0.063 0.000 3.525 55 R HA -0.129 4.211 4.340 -0.000 0.000 0.276 55 R C -0.611 175.685 176.300 -0.007 0.000 1.116 55 R CA 0.428 56.518 56.100 -0.017 0.000 0.745 55 R CB -1.499 28.806 30.300 0.008 0.000 1.185 55 R HN 0.316 nan 8.270 nan 0.000 0.454 56 E N -0.238 119.944 120.200 -0.029 0.000 2.199 56 E HA 0.162 4.512 4.350 -0.000 0.000 0.269 56 E C 0.358 176.973 176.600 0.025 0.000 0.899 56 E CA -0.645 55.759 56.400 0.007 0.000 0.772 56 E CB 1.664 31.360 29.700 -0.008 0.000 1.155 56 E HN 0.039 nan 8.360 nan 0.000 0.408 57 N N 1.932 120.654 118.700 0.036 0.000 2.272 57 N HA -0.079 4.661 4.740 -0.000 0.000 0.195 57 N C -0.167 175.372 175.510 0.048 0.000 1.048 57 N CA 0.885 53.955 53.050 0.033 0.000 0.912 57 N CB 0.320 38.818 38.487 0.018 0.000 1.096 57 N HN 0.355 nan 8.380 nan 0.000 0.471 58 E N 0.662 120.888 120.200 0.044 0.000 2.290 58 E HA 0.313 4.662 4.350 -0.000 0.000 0.277 58 E C -0.462 176.202 176.600 0.107 0.000 1.035 58 E CA -0.181 56.253 56.400 0.057 0.000 0.873 58 E CB 0.915 30.636 29.700 0.034 0.000 1.029 58 E HN 0.420 nan 8.360 nan 0.000 0.419 59 L N -0.391 120.939 121.223 0.179 0.000 2.838 59 L HA 0.589 4.929 4.340 -0.000 0.000 0.266 59 L C -0.606 176.440 176.870 0.293 0.000 1.040 59 L CA -0.831 54.135 54.840 0.210 0.000 0.906 59 L CB 1.640 43.812 42.059 0.188 0.000 1.501 59 L HN 0.129 nan 8.230 nan 0.000 0.407 60 T N 0.784 115.459 114.554 0.202 0.000 2.876 60 T HA 0.805 5.155 4.350 -0.000 0.000 0.289 60 T C -1.378 173.391 174.700 0.115 0.000 1.014 60 T CA -0.288 61.900 62.100 0.147 0.000 0.986 60 T CB 1.393 70.301 68.868 0.067 0.000 1.021 60 T HN 0.855 nan 8.240 nan 0.000 0.458 61 Y N 0.364 120.624 120.300 -0.067 0.000 2.609 61 Y HA 0.810 5.360 4.550 -0.001 0.000 0.342 61 Y C -1.773 174.117 175.900 -0.018 0.000 1.058 61 Y CA -1.838 56.197 58.100 -0.108 0.000 1.055 61 Y CB 1.536 39.853 38.460 -0.238 0.000 1.292 61 Y HN 0.747 nan 8.280 nan 0.000 0.476 62 Y N 1.013 121.267 120.300 -0.077 0.000 2.441 62 Y HA 0.671 5.223 4.550 0.004 0.000 0.334 62 Y C -1.710 174.191 175.900 0.003 0.000 1.061 62 Y CA -1.180 56.851 58.100 -0.116 0.000 1.032 62 Y CB 1.646 40.013 38.460 -0.156 0.000 1.266 62 Y HN 1.118 nan 8.280 nan 0.000 0.441 63 c N 4.880 123.173 118.600 -0.512 0.000 2.456 63 c HA 0.885 5.455 4.570 -0.000 0.000 0.325 63 c C -0.469 173.242 174.090 -0.632 0.000 1.217 63 c CA -0.688 55.389 56.329 -0.419 0.000 1.687 63 c CB -0.148 42.308 42.510 -0.090 0.000 2.270 63 c HN 1.005 nan 8.230 nan 0.000 0.499 64 c N 1.589 119.947 118.600 -0.403 0.000 3.318 64 c HA 0.786 5.356 4.570 -0.000 0.000 0.322 64 c C -0.403 173.678 174.090 -0.014 0.000 1.398 64 c CA -0.862 55.367 56.329 -0.167 0.000 1.339 64 c CB 1.404 43.813 42.510 -0.168 0.000 1.668 64 c HN 1.023 nan 8.230 nan 0.000 0.462 65 K N -0.127 120.358 120.400 0.142 0.000 2.706 65 K HA 0.391 4.711 4.320 -0.000 0.000 0.203 65 K C -0.385 176.281 176.600 0.109 0.000 1.102 65 K CA -0.354 56.028 56.287 0.158 0.000 1.058 65 K CB 0.264 32.973 32.500 0.349 0.000 0.779 65 K HN 0.640 nan 8.250 nan 0.000 0.483 66 K N 1.220 121.676 120.400 0.093 0.000 2.203 66 K HA 0.233 4.553 4.320 -0.000 0.000 0.251 66 K C -1.034 175.608 176.600 0.070 0.000 0.944 66 K CA -1.056 55.280 56.287 0.082 0.000 0.829 66 K CB 1.402 33.962 32.500 0.100 0.000 1.125 66 K HN 0.049 nan 8.250 nan 0.000 0.430 67 D N 2.689 123.120 120.400 0.053 0.000 2.531 67 D HA -0.029 4.611 4.640 -0.000 0.000 0.239 67 D C 0.856 177.165 176.300 0.015 0.000 1.144 67 D CA 0.729 54.748 54.000 0.033 0.000 0.869 67 D CB 0.211 41.034 40.800 0.038 0.000 1.160 67 D HN 0.520 nan 8.370 nan 0.000 0.484 68 L N 1.293 122.476 121.223 -0.066 0.000 4.232 68 L HA -0.350 3.990 4.340 -0.000 0.000 0.415 68 L C 1.743 178.707 176.870 0.157 0.000 1.168 68 L CA 0.252 54.988 54.840 -0.172 0.000 0.966 68 L CB -2.284 39.586 42.059 -0.315 0.000 2.052 68 L HN 0.645 nan 8.230 nan 0.000 0.887 69 c N -3.403 115.304 118.600 0.178 0.000 2.485 69 c HA 0.036 4.606 4.570 -0.000 0.000 0.283 69 c C 1.779 175.965 174.090 0.160 0.000 1.478 69 c CA 0.554 57.050 56.329 0.278 0.000 1.741 69 c CB -1.178 41.452 42.510 0.200 0.000 1.675 69 c HN 0.634 nan 8.230 nan 0.000 0.573 70 N N 1.078 119.905 118.700 0.211 0.000 2.485 70 N HA 0.166 4.906 4.740 -0.000 0.000 0.199 70 N C 0.133 175.788 175.510 0.242 0.000 1.236 70 N CA -0.240 52.922 53.050 0.186 0.000 0.852 70 N CB -0.413 38.210 38.487 0.226 0.000 1.018 70 N HN 0.799 nan 8.380 nan 0.000 0.457 71 F N -1.752 118.354 119.950 0.259 0.000 2.380 71 F HA 0.355 4.879 4.527 -0.006 0.000 0.325 71 F C 1.337 177.156 175.800 0.031 0.000 1.136 71 F CA -0.814 57.259 58.000 0.121 0.000 1.171 71 F CB 0.340 39.408 39.000 0.114 0.000 1.230 71 F HN -0.133 nan 8.300 nan 0.000 0.554 72 N N 0.341 119.124 118.700 0.140 0.000 2.309 72 N HA -0.142 4.598 4.740 -0.000 0.000 0.182 72 N C 0.798 176.338 175.510 0.051 0.000 1.018 72 N CA 1.113 54.185 53.050 0.037 0.000 0.876 72 N CB -0.136 38.356 38.487 0.008 0.000 0.972 72 N HN 0.709 nan 8.380 nan 0.000 0.434 73 E N 0.574 120.915 120.200 0.235 0.000 2.516 73 E HA -0.054 4.296 4.350 -0.000 0.000 0.199 73 E C 0.357 177.004 176.600 0.079 0.000 1.069 73 E CA 0.306 56.834 56.400 0.213 0.000 0.876 73 E CB 0.113 29.995 29.700 0.304 0.000 0.843 73 E HN 0.276 nan 8.360 nan 0.000 0.530 74 Q N 0.000 119.665 119.800 -0.225 0.000 2.315 74 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 74 Q CA 0.000 55.499 55.803 -0.507 0.000 1.022 74 Q CB 0.000 28.203 28.738 -0.892 0.000 1.108 74 Q HN 0.000 nan 8.270 nan 0.000 0.481