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 2ux2_1_A DATA FIRST_RESID 0 DATA SEQUENCE MLQcYNcPNP TADcKTAVNc SSDFDAcLIT KAGLQVYNKc WKFEHcNFND DATA SEQUENCE VTTRLRENEL TYYccKKDLc NFNEQLEN 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 M HA 0.000 nan 4.480 nan 0.000 0.000 0 M C 0.000 176.320 176.300 0.033 0.000 0.000 0 M CA 0.000 55.322 55.300 0.037 0.000 0.000 0 M CB 0.000 32.621 32.600 0.035 0.000 0.000 1 L N 3.053 124.304 121.223 0.047 0.000 2.329 1 L HA 0.596 4.938 4.340 0.003 0.000 0.279 1 L C -1.218 175.665 176.870 0.022 0.000 1.014 1 L CA 0.138 54.999 54.840 0.034 0.000 0.814 1 L CB 2.202 44.292 42.059 0.052 0.000 1.257 1 L HN 0.739 nan 8.230 nan 0.000 0.424 2 Q N 3.787 123.582 119.800 -0.009 0.000 2.241 2 Q HA 0.570 4.912 4.340 0.003 0.000 0.254 2 Q C -1.255 174.695 176.000 -0.084 0.000 0.917 2 Q CA -0.585 55.192 55.803 -0.044 0.000 0.919 2 Q CB 1.712 30.410 28.738 -0.067 0.000 1.237 2 Q HN 0.727 nan 8.270 nan 0.000 0.434 3 c N 1.469 120.010 118.600 -0.098 0.000 2.994 3 c HA 0.421 4.993 4.570 0.003 0.000 0.304 3 c C -1.010 172.997 174.090 -0.139 0.000 1.273 3 c CA -1.111 55.146 56.329 -0.120 0.000 1.537 3 c CB 0.904 43.395 42.510 -0.031 0.000 2.001 3 c HN 0.708 nan 8.230 nan 0.000 0.471 4 Y N 2.228 122.555 120.300 0.045 0.000 2.465 4 Y HA 0.328 4.880 4.550 0.004 0.000 0.331 4 Y C 0.542 176.453 175.900 0.018 0.000 1.102 4 Y CA 0.490 58.612 58.100 0.036 0.000 1.358 4 Y CB 0.152 38.642 38.460 0.050 0.000 1.213 4 Y HN 0.680 nan 8.280 nan 0.000 0.525 5 N N 2.226 121.023 118.700 0.163 0.000 2.454 5 N HA 0.548 5.290 4.740 0.003 0.000 0.291 5 N C -2.099 173.459 175.510 0.079 0.000 1.079 5 N CA -0.273 52.829 53.050 0.086 0.000 0.893 5 N CB 0.751 39.254 38.487 0.025 0.000 1.512 5 N HN 0.526 nan 8.380 nan 0.000 0.497 6 c N 4.698 123.340 118.600 0.071 0.000 2.441 6 c HA 0.525 5.097 4.570 0.003 0.000 0.318 6 c C -1.115 173.013 174.090 0.064 0.000 1.222 6 c CA -1.074 55.287 56.329 0.053 0.000 1.474 6 c CB 2.196 44.722 42.510 0.027 0.000 2.125 6 c HN 0.685 nan 8.230 nan 0.000 0.479 7 P HA -0.105 nan 4.420 nan 0.000 0.220 7 P C -0.191 177.162 177.300 0.087 0.000 1.148 7 P CA 1.290 64.436 63.100 0.078 0.000 0.803 7 P CB 0.256 31.994 31.700 0.064 0.000 0.782 8 N N 0.005 118.735 118.700 0.049 0.000 2.292 8 N HA 0.351 5.093 4.740 0.003 0.000 0.303 8 N C -2.762 172.704 175.510 -0.074 0.000 1.140 8 N CA -2.102 50.960 53.050 0.021 0.000 0.788 8 N CB 1.291 39.781 38.487 0.004 0.000 1.361 8 N HN -0.053 nan 8.380 nan 0.000 0.489 9 P HA 0.056 nan 4.420 nan 0.000 0.269 9 P C -0.680 176.465 177.300 -0.258 0.000 1.209 9 P CA 0.216 63.022 63.100 -0.490 0.000 0.776 9 P CB 0.976 32.121 31.700 -0.925 0.000 0.876 10 T N -0.246 114.176 114.554 -0.220 0.000 2.886 10 T HA 0.454 4.806 4.350 0.003 0.000 0.330 10 T C 0.914 175.543 174.700 -0.118 0.000 1.488 10 T CA 0.133 62.153 62.100 -0.135 0.000 1.054 10 T CB 0.822 69.636 68.868 -0.090 0.000 1.348 10 T HN 0.231 nan 8.240 nan 0.000 0.489 11 A N 1.677 124.443 122.820 -0.090 0.000 1.933 11 A HA 0.141 4.463 4.320 0.003 0.000 0.218 11 A C 0.881 178.419 177.584 -0.077 0.000 1.175 11 A CA 1.867 53.858 52.037 -0.076 0.000 0.628 11 A CB -0.258 18.707 19.000 -0.060 0.000 0.814 11 A HN 0.684 nan 8.150 nan 0.000 0.444 12 D N -1.424 118.927 120.400 -0.081 0.000 2.517 12 D HA 0.186 4.828 4.640 0.003 0.000 0.263 12 D C -1.188 175.043 176.300 -0.114 0.000 1.233 12 D CA -0.518 53.423 54.000 -0.099 0.000 0.849 12 D CB 0.211 40.961 40.800 -0.085 0.000 1.261 12 D HN 0.153 nan 8.370 nan 0.000 0.516 13 c N 4.376 122.902 118.600 -0.125 0.000 2.540 13 c HA 0.352 4.924 4.570 0.003 0.000 0.377 13 c C 1.135 175.095 174.090 -0.218 0.000 1.274 13 c CA -0.251 56.015 56.329 -0.105 0.000 1.718 13 c CB -1.263 41.219 42.510 -0.046 0.000 2.391 13 c HN 0.584 nan 8.230 nan 0.000 0.565 14 K N 3.071 123.388 120.400 -0.137 0.000 2.564 14 K HA 0.178 4.500 4.320 0.003 0.000 0.205 14 K C -0.018 176.669 176.600 0.145 0.000 1.053 14 K CA -0.195 56.005 56.287 -0.145 0.000 1.072 14 K CB 0.071 32.492 32.500 -0.131 0.000 0.822 14 K HN 0.511 nan 8.250 nan 0.000 0.497 15 T N 2.291 116.939 114.554 0.157 0.000 2.776 15 T HA 0.288 4.640 4.350 0.003 0.000 0.292 15 T C -0.004 174.830 174.700 0.224 0.000 0.921 15 T CA -0.363 61.831 62.100 0.156 0.000 1.038 15 T CB 0.732 69.656 68.868 0.093 0.000 0.910 15 T HN 0.388 nan 8.240 nan 0.000 0.536 16 A N 3.912 126.842 122.820 0.183 0.000 2.409 16 A HA 0.592 4.914 4.320 0.003 0.000 0.267 16 A C 0.470 178.078 177.584 0.039 0.000 1.127 16 A CA -0.643 51.438 52.037 0.075 0.000 0.795 16 A CB 0.041 19.056 19.000 0.025 0.000 1.061 16 A HN 0.838 nan 8.150 nan 0.000 0.502 17 V N 0.682 120.604 119.914 0.013 0.000 2.769 17 V HA 0.590 4.712 4.120 0.003 0.000 0.312 17 V C -0.522 175.576 176.094 0.007 0.000 1.061 17 V CA -1.325 60.986 62.300 0.019 0.000 0.931 17 V CB 2.008 33.847 31.823 0.028 0.000 1.010 17 V HN 0.663 nan 8.190 nan 0.000 0.433 18 N N 2.600 121.314 118.700 0.024 0.000 2.439 18 N HA 0.375 5.117 4.740 0.003 0.000 0.243 18 N C -0.136 175.411 175.510 0.061 0.000 1.088 18 N CA -0.171 52.898 53.050 0.032 0.000 0.940 18 N CB 0.276 38.782 38.487 0.032 0.000 1.180 18 N HN 0.924 nan 8.380 nan 0.000 0.505 19 c N 1.403 120.047 118.600 0.074 0.000 2.679 19 c HA 0.147 4.719 4.570 0.003 0.000 0.417 19 c C 1.409 175.625 174.090 0.210 0.000 1.302 19 c CA -0.846 55.575 56.329 0.152 0.000 1.973 19 c CB -0.633 41.972 42.510 0.158 0.000 2.715 19 c HN 0.702 nan 8.230 nan 0.000 0.628 20 S N 2.035 117.925 115.700 0.317 0.000 2.589 20 S HA 0.108 4.580 4.470 0.003 0.000 0.265 20 S C 1.116 175.789 174.600 0.123 0.000 1.342 20 S CA -0.030 58.279 58.200 0.182 0.000 1.005 20 S CB 0.496 63.776 63.200 0.134 0.000 0.909 20 S HN 0.984 nan 8.310 nan 0.000 0.555 21 S N 0.092 115.807 115.700 0.024 0.000 2.507 21 S HA -0.139 4.333 4.470 0.003 0.000 0.235 21 S C 1.152 175.711 174.600 -0.069 0.000 0.988 21 S CA 0.796 58.993 58.200 -0.005 0.000 0.944 21 S CB -0.730 62.461 63.200 -0.015 0.000 0.762 21 S HN 0.867 nan 8.310 nan 0.000 0.526 22 D N 0.166 120.449 120.400 -0.196 0.000 2.347 22 D HA -0.025 4.617 4.640 0.003 0.000 0.215 22 D C -0.306 175.758 176.300 -0.393 0.000 0.976 22 D CA 0.100 53.895 54.000 -0.343 0.000 0.884 22 D CB -0.368 40.130 40.800 -0.503 0.000 0.915 22 D HN 0.418 nan 8.370 nan 0.000 0.526 23 F N 1.924 121.870 119.950 -0.007 0.000 2.415 23 F HA 0.225 4.754 4.527 0.004 0.000 0.348 23 F C 0.862 176.675 175.800 0.022 0.000 1.119 23 F CA -1.326 56.681 58.000 0.012 0.000 1.069 23 F CB 1.596 40.625 39.000 0.049 0.000 1.124 23 F HN -0.208 nan 8.300 nan 0.000 0.472 24 D N 0.597 121.128 120.400 0.219 0.000 2.469 24 D HA 0.464 5.106 4.640 0.003 0.000 0.215 24 D C -0.163 176.222 176.300 0.142 0.000 1.154 24 D CA -0.027 54.052 54.000 0.132 0.000 0.832 24 D CB 0.258 41.098 40.800 0.067 0.000 1.008 24 D HN 0.414 nan 8.370 nan 0.000 0.506 25 A N -0.728 122.219 122.820 0.212 0.000 2.602 25 A HA 0.657 4.979 4.320 0.003 0.000 0.290 25 A C -1.258 176.446 177.584 0.199 0.000 1.114 25 A CA -0.781 51.377 52.037 0.202 0.000 0.683 25 A CB 1.303 20.476 19.000 0.287 0.000 1.281 25 A HN 0.239 nan 8.150 nan 0.000 0.416 26 c N 0.104 118.792 118.600 0.147 0.000 2.435 26 c HA 0.824 5.396 4.570 0.003 0.000 0.333 26 c C -0.408 173.737 174.090 0.091 0.000 1.202 26 c CA -0.411 55.984 56.329 0.109 0.000 1.830 26 c CB 0.756 43.312 42.510 0.076 0.000 2.326 26 c HN 0.882 nan 8.230 nan 0.000 0.507 27 L N 3.856 125.088 121.223 0.014 0.000 2.386 27 L HA 0.784 5.126 4.340 0.003 0.000 0.271 27 L C -1.031 175.794 176.870 -0.076 0.000 0.993 27 L CA -0.263 54.494 54.840 -0.138 0.000 0.819 27 L CB 1.208 42.899 42.059 -0.614 0.000 1.294 27 L HN 0.707 nan 8.230 nan 0.000 0.414 28 I N 3.857 124.418 120.570 -0.015 0.000 2.499 28 I HA 0.546 4.718 4.170 0.003 0.000 0.288 28 I C -1.356 174.771 176.117 0.017 0.000 1.048 28 I CA 0.078 61.384 61.300 0.010 0.000 1.062 28 I CB 1.964 39.975 38.000 0.019 0.000 1.238 28 I HN 0.721 nan 8.210 nan 0.000 0.426 29 T N 7.506 122.080 114.554 0.034 0.000 2.861 29 T HA 0.438 4.790 4.350 0.003 0.000 0.287 29 T C -0.595 174.184 174.700 0.132 0.000 1.003 29 T CA -0.703 61.440 62.100 0.071 0.000 0.977 29 T CB 1.728 70.590 68.868 -0.009 0.000 0.996 29 T HN 0.438 nan 8.240 nan 0.000 0.448 30 K N 2.031 122.496 120.400 0.108 0.000 2.389 30 K HA 0.667 4.989 4.320 0.003 0.000 0.261 30 K C -0.784 175.889 176.600 0.123 0.000 1.014 30 K CA -0.631 55.715 56.287 0.099 0.000 0.920 30 K CB 1.574 34.104 32.500 0.050 0.000 1.149 30 K HN 0.628 nan 8.250 nan 0.000 0.444 31 A N 3.098 126.014 122.820 0.160 0.000 2.399 31 A HA 0.658 4.980 4.320 0.003 0.000 0.327 31 A C 0.715 178.366 177.584 0.111 0.000 1.367 31 A CA 0.094 52.222 52.037 0.153 0.000 0.842 31 A CB 0.266 19.396 19.000 0.217 0.000 1.142 31 A HN 0.870 nan 8.150 nan 0.000 0.495 32 G N 0.752 109.596 108.800 0.073 0.000 2.565 32 G HA2 -0.251 3.711 3.960 0.003 0.000 0.295 32 G HA3 -0.251 3.711 3.960 0.003 0.000 0.295 32 G C 0.630 175.549 174.900 0.033 0.000 1.165 32 G CA 0.700 45.828 45.100 0.047 0.000 0.977 32 G HN 1.192 nan 8.290 nan 0.000 0.546 33 L N 2.338 123.573 121.223 0.020 0.000 2.592 33 L HA 0.345 4.687 4.340 0.003 0.000 0.227 33 L C 1.635 178.493 176.870 -0.020 0.000 1.127 33 L CA 0.887 55.727 54.840 -0.000 0.000 0.884 33 L CB 0.007 42.063 42.059 -0.006 0.000 1.065 33 L HN 0.552 nan 8.230 nan 0.000 0.457 34 Q N -0.812 118.979 119.800 -0.016 0.000 2.214 34 Q HA 0.564 4.906 4.340 0.003 0.000 0.251 34 Q C -1.019 174.928 176.000 -0.088 0.000 0.936 34 Q CA -0.567 55.180 55.803 -0.094 0.000 0.894 34 Q CB 2.650 31.306 28.738 -0.137 0.000 1.252 34 Q HN -0.130 nan 8.270 nan 0.000 0.448 35 V N 1.811 121.602 119.914 -0.204 0.000 2.588 35 V HA 0.406 4.528 4.120 0.003 0.000 0.304 35 V C -1.344 174.605 176.094 -0.240 0.000 1.042 35 V CA -0.866 61.365 62.300 -0.115 0.000 0.877 35 V CB 1.090 32.870 31.823 -0.071 0.000 0.996 35 V HN 0.633 nan 8.190 nan 0.000 0.425 36 Y N 2.384 122.658 120.300 -0.042 0.000 2.429 36 Y HA 0.604 5.153 4.550 -0.001 0.000 0.342 36 Y C 0.123 175.986 175.900 -0.062 0.000 1.004 36 Y CA -0.688 57.379 58.100 -0.055 0.000 1.075 36 Y CB 2.083 40.490 38.460 -0.088 0.000 1.214 36 Y HN 0.668 nan 8.280 nan 0.000 0.455 37 N N 3.081 121.846 118.700 0.108 0.000 2.480 37 N HA 0.450 5.192 4.740 0.003 0.000 0.289 37 N C -1.621 173.931 175.510 0.071 0.000 1.073 37 N CA -1.022 52.076 53.050 0.079 0.000 0.885 37 N CB 1.628 40.179 38.487 0.106 0.000 1.421 37 N HN 0.324 nan 8.380 nan 0.000 0.503 38 K N 0.791 121.205 120.400 0.024 0.000 2.508 38 K HA 0.489 4.811 4.320 0.003 0.000 0.260 38 K C -0.955 175.643 176.600 -0.003 0.000 0.949 38 K CA -0.576 55.726 56.287 0.025 0.000 0.834 38 K CB 1.831 34.378 32.500 0.078 0.000 1.365 38 K HN 0.445 nan 8.250 nan 0.000 0.437 39 c N 1.721 120.227 118.600 -0.157 0.000 2.653 39 c HA 0.337 4.909 4.570 0.003 0.000 0.421 39 c C 0.303 174.212 174.090 -0.302 0.000 1.334 39 c CA -0.284 55.815 56.329 -0.383 0.000 1.885 39 c CB -0.725 41.237 42.510 -0.915 0.000 2.645 39 c HN 0.679 nan 8.230 nan 0.000 0.601 40 W N 1.134 122.297 121.300 -0.229 0.000 3.039 40 W HA 0.454 5.120 4.660 0.010 0.000 0.354 40 W C -1.238 175.481 176.519 0.334 0.000 1.206 40 W CA -0.828 56.573 57.345 0.094 0.000 1.134 40 W CB 1.592 31.084 29.460 0.053 0.000 1.493 40 W HN 0.481 nan 8.180 nan 0.000 0.591 41 K N 1.976 122.406 120.400 0.049 0.000 2.345 41 K HA 0.181 4.503 4.320 0.003 0.000 0.255 41 K C 0.311 176.935 176.600 0.040 0.000 0.934 41 K CA -0.722 55.556 56.287 -0.014 0.000 0.801 41 K CB 2.427 34.733 32.500 -0.324 0.000 1.137 41 K HN 0.274 nan 8.250 nan 0.000 0.424 42 F N 3.566 123.510 119.950 -0.010 0.000 2.154 42 F HA -0.230 4.299 4.527 0.003 0.000 0.301 42 F C 1.943 177.718 175.800 -0.042 0.000 1.087 42 F CA 2.129 60.138 58.000 0.015 0.000 1.274 42 F CB 0.078 39.075 39.000 -0.005 0.000 1.009 42 F HN 0.730 nan 8.300 nan 0.000 0.485 43 E N -1.473 118.598 120.200 -0.215 0.000 2.331 43 E HA -0.251 4.101 4.350 0.003 0.000 0.199 43 E C 0.973 177.406 176.600 -0.279 0.000 1.008 43 E CA 1.990 58.195 56.400 -0.324 0.000 0.843 43 E CB -0.914 28.573 29.700 -0.355 0.000 0.761 43 E HN 0.670 nan 8.360 nan 0.000 0.507 44 H N -0.919 118.039 119.070 -0.186 0.000 2.505 44 H HA 0.279 4.836 4.556 0.003 0.000 0.286 44 H C -0.280 175.098 175.328 0.083 0.000 1.072 44 H CA -0.890 55.081 56.048 -0.128 0.000 1.141 44 H CB 0.458 29.994 29.762 -0.377 0.000 1.550 44 H HN 0.144 nan 8.280 nan 0.000 0.547 45 c N 3.271 121.879 118.600 0.012 0.000 2.615 45 c HA 0.190 4.762 4.570 0.003 0.000 0.503 45 c C 0.231 174.135 174.090 -0.309 0.000 1.039 45 c CA -0.663 55.599 56.329 -0.113 0.000 1.226 45 c CB -2.623 39.843 42.510 -0.072 0.000 1.447 45 c HN 0.686 nan 8.230 nan 0.000 0.572 46 N N -1.756 116.662 118.700 -0.470 0.000 2.823 46 N HA 0.422 5.164 4.740 0.003 0.000 0.251 46 N C -0.022 175.196 175.510 -0.488 0.000 1.392 46 N CA -0.879 51.931 53.050 -0.401 0.000 0.864 46 N CB 0.384 38.796 38.487 -0.125 0.000 1.481 46 N HN -0.104 nan 8.380 nan 0.000 0.508 47 F N 0.296 120.164 119.950 -0.137 0.000 2.126 47 F HA -0.108 4.417 4.527 -0.003 0.000 0.299 47 F C 2.366 178.119 175.800 -0.079 0.000 1.096 47 F CA 1.387 59.342 58.000 -0.074 0.000 1.255 47 F CB -0.434 38.603 39.000 0.062 0.000 0.997 47 F HN 0.737 nan 8.300 nan 0.000 0.479 48 N N 0.471 119.245 118.700 0.123 0.000 2.069 48 N HA -0.193 4.549 4.740 0.003 0.000 0.191 48 N C 1.331 176.844 175.510 0.006 0.000 1.031 48 N CA 1.998 55.082 53.050 0.057 0.000 0.852 48 N CB -0.219 38.289 38.487 0.036 0.000 1.018 48 N HN 0.196 nan 8.380 nan 0.000 0.423 49 D N 0.138 120.525 120.400 -0.022 0.000 2.183 49 D HA -0.041 4.601 4.640 0.003 0.000 0.203 49 D C 2.129 178.457 176.300 0.047 0.000 0.969 49 D CA 0.412 54.386 54.000 -0.044 0.000 0.842 49 D CB -0.174 40.590 40.800 -0.060 0.000 0.957 49 D HN 0.119 nan 8.370 nan 0.000 0.484 50 V N 1.405 121.324 119.914 0.009 0.000 2.283 50 V HA -0.213 3.909 4.120 0.003 0.000 0.243 50 V C 2.798 178.866 176.094 -0.044 0.000 1.039 50 V CA 2.202 64.482 62.300 -0.035 0.000 1.016 50 V CB -1.009 30.616 31.823 -0.331 0.000 0.650 50 V HN 0.357 nan 8.190 nan 0.000 0.449 51 T N -0.703 113.849 114.554 -0.003 0.000 2.708 51 T HA -0.253 4.099 4.350 0.003 0.000 0.266 51 T C 1.957 176.651 174.700 -0.010 0.000 1.037 51 T CA 2.333 64.438 62.100 0.008 0.000 1.146 51 T CB -1.056 67.847 68.868 0.059 0.000 0.865 51 T HN 0.624 nan 8.240 nan 0.000 0.435 52 T N 0.446 114.997 114.554 -0.004 0.000 2.821 52 T HA -0.028 4.324 4.350 0.003 0.000 0.267 52 T C 2.193 176.883 174.700 -0.016 0.000 1.046 52 T CA 0.839 62.931 62.100 -0.014 0.000 1.139 52 T CB -0.421 68.432 68.868 -0.025 0.000 0.871 52 T HN 0.432 nan 8.240 nan 0.000 0.454 53 R N 0.577 121.077 120.500 0.000 0.000 2.090 53 R HA 0.274 4.616 4.340 0.003 0.000 0.228 53 R C 2.355 178.668 176.300 0.022 0.000 1.110 53 R CA 0.913 57.032 56.100 0.031 0.000 0.973 53 R CB -0.339 30.029 30.300 0.114 0.000 0.869 53 R HN 0.393 nan 8.270 nan 0.000 0.440 54 L N 0.027 121.217 121.223 -0.055 0.000 2.558 54 L HA 0.157 4.499 4.340 0.003 0.000 0.225 54 L C 0.189 177.000 176.870 -0.098 0.000 1.128 54 L CA 0.054 54.780 54.840 -0.190 0.000 0.868 54 L CB -0.016 41.723 42.059 -0.534 0.000 1.006 54 L HN 0.138 nan 8.230 nan 0.000 0.454 55 R N 0.928 121.402 120.500 -0.044 0.000 3.336 55 R HA -0.137 4.205 4.340 0.003 0.000 0.260 55 R C -0.545 175.755 176.300 -0.000 0.000 1.032 55 R CA 0.422 56.517 56.100 -0.009 0.000 0.693 55 R CB -1.563 28.745 30.300 0.014 0.000 1.134 55 R HN 0.346 nan 8.270 nan 0.000 0.433 56 E N -0.495 119.693 120.200 -0.020 0.000 2.277 56 E HA 0.220 4.572 4.350 0.003 0.000 0.266 56 E C 0.339 176.950 176.600 0.018 0.000 0.901 56 E CA -0.771 55.635 56.400 0.009 0.000 0.782 56 E CB 1.642 31.338 29.700 -0.006 0.000 1.228 56 E HN 0.043 nan 8.360 nan 0.000 0.424 57 N N 0.848 119.565 118.700 0.028 0.000 2.530 57 N HA -0.051 4.691 4.740 0.003 0.000 0.216 57 N C -0.311 175.212 175.510 0.022 0.000 1.031 57 N CA 0.631 53.692 53.050 0.018 0.000 1.063 57 N CB 0.366 38.858 38.487 0.008 0.000 1.346 57 N HN 0.295 nan 8.380 nan 0.000 0.515 58 E N 0.844 121.058 120.200 0.024 0.000 2.259 58 E HA 0.342 4.694 4.350 0.003 0.000 0.281 58 E C -0.442 176.204 176.600 0.077 0.000 1.037 58 E CA -0.186 56.229 56.400 0.026 0.000 0.854 58 E CB 0.845 30.554 29.700 0.015 0.000 1.051 58 E HN 0.450 nan 8.360 nan 0.000 0.409 59 L N -0.427 120.873 121.223 0.129 0.000 2.940 59 L HA 0.588 4.930 4.340 0.003 0.000 0.270 59 L C -0.633 176.418 176.870 0.302 0.000 1.030 59 L CA -0.943 54.011 54.840 0.190 0.000 0.928 59 L CB 1.637 43.808 42.059 0.187 0.000 1.506 59 L HN 0.341 nan 8.230 nan 0.000 0.405 60 T N -1.237 113.455 114.554 0.231 0.000 2.893 60 T HA 0.855 5.207 4.350 0.003 0.000 0.291 60 T C -0.940 173.841 174.700 0.136 0.000 1.028 60 T CA -0.465 61.748 62.100 0.189 0.000 0.995 60 T CB 1.555 70.471 68.868 0.080 0.000 1.051 60 T HN 1.227 nan 8.240 nan 0.000 0.470 61 Y N -0.070 120.204 120.300 -0.043 0.000 2.576 61 Y HA 0.823 5.377 4.550 0.006 0.000 0.346 61 Y C -1.732 174.150 175.900 -0.029 0.000 1.018 61 Y CA -2.117 55.925 58.100 -0.097 0.000 1.050 61 Y CB 1.674 39.997 38.460 -0.229 0.000 1.280 61 Y HN 0.887 nan 8.280 nan 0.000 0.474 62 Y N 1.324 121.597 120.300 -0.044 0.000 2.361 62 Y HA 0.663 5.215 4.550 0.002 0.000 0.328 62 Y C -1.541 174.361 175.900 0.003 0.000 1.044 62 Y CA -1.247 56.801 58.100 -0.086 0.000 1.085 62 Y CB 1.467 39.844 38.460 -0.138 0.000 1.194 62 Y HN 1.113 nan 8.280 nan 0.000 0.438 63 c N 4.967 123.347 118.600 -0.367 0.000 2.493 63 c HA 0.893 5.465 4.570 0.003 0.000 0.326 63 c C -0.451 173.436 174.090 -0.339 0.000 1.200 63 c CA -0.631 55.601 56.329 -0.161 0.000 1.739 63 c CB -0.209 42.348 42.510 0.077 0.000 2.300 63 c HN 1.028 nan 8.230 nan 0.000 0.500 64 c N 1.478 120.029 118.600 -0.082 0.000 3.320 64 c HA 0.759 5.331 4.570 0.003 0.000 0.335 64 c C -0.395 173.712 174.090 0.029 0.000 1.430 64 c CA -0.866 55.435 56.329 -0.045 0.000 1.271 64 c CB 1.384 43.936 42.510 0.070 0.000 1.609 64 c HN 1.013 nan 8.230 nan 0.000 0.457 65 K N -0.201 120.207 120.400 0.014 0.000 2.706 65 K HA 0.397 4.719 4.320 0.003 0.000 0.203 65 K C -0.379 176.232 176.600 0.019 0.000 1.102 65 K CA -0.338 55.956 56.287 0.012 0.000 1.058 65 K CB 0.260 32.737 32.500 -0.038 0.000 0.779 65 K HN 0.634 nan 8.250 nan 0.000 0.483 66 K N 1.351 121.776 120.400 0.041 0.000 2.259 66 K HA 0.228 4.550 4.320 0.003 0.000 0.252 66 K C -0.998 175.624 176.600 0.037 0.000 0.936 66 K CA -1.042 55.270 56.287 0.041 0.000 0.810 66 K CB 1.423 33.960 32.500 0.062 0.000 1.143 66 K HN 0.067 nan 8.250 nan 0.000 0.427 67 D N 2.804 123.213 120.400 0.014 0.000 2.586 67 D HA -0.084 4.558 4.640 0.003 0.000 0.234 67 D C 0.879 177.155 176.300 -0.040 0.000 1.132 67 D CA 0.829 54.816 54.000 -0.021 0.000 0.860 67 D CB 0.261 41.046 40.800 -0.025 0.000 1.159 67 D HN 0.529 nan 8.370 nan 0.000 0.490 68 L N 1.127 122.264 121.223 -0.143 0.000 3.839 68 L HA -0.347 3.995 4.340 0.003 0.000 0.416 68 L C 1.805 178.711 176.870 0.060 0.000 1.195 68 L CA 0.256 54.913 54.840 -0.306 0.000 0.946 68 L CB -2.268 39.541 42.059 -0.418 0.000 1.891 68 L HN 0.654 nan 8.230 nan 0.000 0.963 69 c N -1.939 116.736 118.600 0.124 0.000 2.481 69 c HA 0.074 4.646 4.570 0.003 0.000 0.275 69 c C 1.846 176.012 174.090 0.127 0.000 1.419 69 c CA 0.398 56.868 56.329 0.235 0.000 1.773 69 c CB -1.017 41.597 42.510 0.174 0.000 1.862 69 c HN 0.799 nan 8.230 nan 0.000 0.530 70 N N 2.246 121.047 118.700 0.167 0.000 2.843 70 N HA 0.116 4.858 4.740 0.003 0.000 0.284 70 N C -0.332 175.303 175.510 0.208 0.000 1.274 70 N CA -0.641 52.483 53.050 0.124 0.000 1.045 70 N CB -0.998 37.575 38.487 0.143 0.000 1.370 70 N HN 0.722 nan 8.380 nan 0.000 0.525 71 F N -0.847 119.229 119.950 0.210 0.000 2.382 71 F HA 0.466 4.995 4.527 0.003 0.000 0.331 71 F C 1.150 176.942 175.800 -0.014 0.000 1.121 71 F CA -1.180 56.881 58.000 0.102 0.000 1.183 71 F CB 0.301 39.362 39.000 0.101 0.000 1.207 71 F HN -0.264 nan 8.300 nan 0.000 0.555 72 N N 1.299 120.061 118.700 0.104 0.000 2.205 72 N HA -0.158 4.584 4.740 0.003 0.000 0.186 72 N C 1.108 176.608 175.510 -0.017 0.000 1.015 72 N CA 1.516 54.567 53.050 0.001 0.000 0.862 72 N CB -0.430 38.057 38.487 -0.001 0.000 0.986 72 N HN 0.743 nan 8.380 nan 0.000 0.429 73 E N 0.611 120.895 120.200 0.140 0.000 2.515 73 E HA -0.038 4.314 4.350 0.003 0.000 0.201 73 E C 1.467 178.035 176.600 -0.054 0.000 1.071 73 E CA 0.248 56.720 56.400 0.120 0.000 0.880 73 E CB -0.054 29.795 29.700 0.248 0.000 0.828 73 E HN 0.320 nan 8.360 nan 0.000 0.540 74 Q N -0.383 119.170 119.800 -0.412 0.000 2.291 74 Q HA 0.005 4.347 4.340 0.003 0.000 0.205 74 Q C 0.345 176.058 176.000 -0.479 0.000 0.970 74 Q CA 0.769 56.129 55.803 -0.740 0.000 0.876 74 Q CB 0.272 28.207 28.738 -1.338 0.000 0.935 74 Q HN 0.333 nan 8.270 nan 0.000 0.455 75 L N 0.561 121.627 121.223 -0.262 0.000 2.333 75 L HA 0.306 4.648 4.340 0.003 0.000 0.269 75 L C 0.245 177.072 176.870 -0.072 0.000 1.010 75 L CA -0.661 54.097 54.840 -0.137 0.000 0.818 75 L CB 2.050 44.059 42.059 -0.084 0.000 1.306 75 L HN -0.068 nan 8.230 nan 0.000 0.430 76 E N 0.846 121.019 120.200 -0.045 0.000 2.359 76 E HA 0.247 4.599 4.350 0.003 0.000 0.255 76 E C -0.753 175.839 176.600 -0.013 0.000 1.191 76 E CA -0.727 55.659 56.400 -0.024 0.000 0.952 76 E CB 0.784 30.474 29.700 -0.017 0.000 1.152 76 E HN 0.447 nan 8.360 nan 0.000 0.496 77 N N 0.000 118.696 118.700 -0.007 0.000 1.763 77 N HA 0.000 4.742 4.740 0.003 0.000 0.220 77 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 77 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 77 N HN 0.000 nan 8.380 nan 0.000 0.667