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 3dex_1_B DATA FIRST_RESID 13 DATA SEQUENCE HRVQIEYCTQ CRWLPRAAWL AQELLTTFET ELTELALKPG TGGVFVVRVD DATA SEQUENCE DEVVWDRREQ GFPEPTAVKR LVRDRVAPEK 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 13 H HA 0.000 nan 4.556 nan 0.000 0.296 13 H C 0.000 175.306 175.328 -0.036 0.000 0.993 13 H CA 0.000 56.027 56.048 -0.036 0.000 1.023 13 H CB 0.000 29.731 29.762 -0.052 0.000 1.292 14 R N 1.915 122.464 120.500 0.081 0.000 2.338 14 R HA 0.615 4.955 4.340 0.000 0.000 0.317 14 R C -0.420 175.886 176.300 0.010 0.000 0.968 14 R CA -0.813 55.305 56.100 0.031 0.000 0.849 14 R CB 2.224 32.531 30.300 0.012 0.000 1.128 14 R HN 0.100 nan 8.270 nan 0.000 0.448 15 V N 2.767 122.675 119.914 -0.011 0.000 2.667 15 V HA 0.400 4.520 4.120 0.000 0.000 0.308 15 V C -0.367 175.709 176.094 -0.031 0.000 1.048 15 V CA -0.705 61.572 62.300 -0.037 0.000 0.928 15 V CB 1.846 33.632 31.823 -0.063 0.000 1.004 15 V HN 0.705 nan 8.190 nan 0.000 0.444 16 Q N 3.090 122.868 119.800 -0.037 0.000 2.359 16 Q HA 0.673 5.013 4.340 0.000 0.000 0.274 16 Q C -1.999 173.967 176.000 -0.058 0.000 1.074 16 Q CA -0.648 55.135 55.803 -0.034 0.000 0.810 16 Q CB 2.472 31.196 28.738 -0.022 0.000 1.342 16 Q HN 0.743 nan 8.270 nan 0.000 0.427 17 I N 2.873 123.406 120.570 -0.063 0.000 2.439 17 I HA 0.310 4.480 4.170 0.000 0.000 0.285 17 I C -0.732 175.336 176.117 -0.082 0.000 1.021 17 I CA -0.492 60.728 61.300 -0.134 0.000 1.091 17 I CB 1.991 39.894 38.000 -0.162 0.000 1.242 17 I HN 0.622 nan 8.210 nan 0.000 0.439 18 E N 7.415 127.522 120.200 -0.155 0.000 2.092 18 E HA 0.313 4.663 4.350 0.000 0.000 0.271 18 E C -1.647 174.859 176.600 -0.157 0.000 0.919 18 E CA -0.664 55.674 56.400 -0.104 0.000 0.760 18 E CB 0.984 30.631 29.700 -0.089 0.000 1.106 18 E HN 0.478 nan 8.360 nan 0.000 0.408 19 Y N 1.516 121.736 120.300 -0.133 0.000 2.409 19 Y HA 0.417 4.967 4.550 0.000 0.000 0.339 19 Y C -0.267 175.769 175.900 0.228 0.000 1.033 19 Y CA -2.174 55.979 58.100 0.087 0.000 1.094 19 Y CB 0.378 38.964 38.460 0.210 0.000 1.210 19 Y HN 0.412 nan 8.280 nan 0.000 0.456 20 C N 4.329 123.855 119.300 0.376 0.000 2.657 20 C HA 0.137 4.597 4.460 0.000 0.000 0.404 20 C C 1.887 176.873 174.990 -0.006 0.000 1.369 20 C CA 1.026 60.063 59.018 0.031 0.000 1.665 20 C CB -0.930 26.719 27.740 -0.151 0.000 2.453 20 C HN 1.164 nan 8.230 nan 0.000 0.599 21 T N 2.846 117.318 114.554 -0.137 0.000 2.737 21 T HA -0.126 4.224 4.350 0.000 0.000 0.265 21 T C 1.829 176.515 174.700 -0.023 0.000 1.038 21 T CA 1.858 63.939 62.100 -0.032 0.000 1.144 21 T CB -0.163 68.647 68.868 -0.097 0.000 0.866 21 T HN 0.897 nan 8.240 nan 0.000 0.434 22 Q N 0.396 120.139 119.800 -0.096 0.000 2.170 22 Q HA -0.040 4.300 4.340 0.000 0.000 0.203 22 Q C 2.571 178.467 176.000 -0.173 0.000 0.976 22 Q CA 1.177 56.915 55.803 -0.108 0.000 0.858 22 Q CB -1.077 27.594 28.738 -0.113 0.000 0.907 22 Q HN 0.647 nan 8.270 nan 0.000 0.433 23 C N 0.963 120.058 119.300 -0.342 0.000 2.546 23 C HA 0.150 4.610 4.460 0.000 0.000 0.275 23 C C 0.628 175.381 174.990 -0.395 0.000 1.393 23 C CA -0.552 58.105 59.018 -0.601 0.000 1.703 23 C CB -1.021 25.808 27.740 -1.519 0.000 1.710 23 C HN 0.430 nan 8.230 nan 0.000 0.581 24 R N -0.647 119.798 120.500 -0.091 0.000 3.336 24 R HA -0.179 4.162 4.340 0.000 0.000 0.260 24 R C -0.358 176.138 176.300 0.326 0.000 1.032 24 R CA 0.639 56.804 56.100 0.109 0.000 0.693 24 R CB -2.022 28.330 30.300 0.087 0.000 1.134 24 R HN 0.628 nan 8.270 nan 0.000 0.433 25 W N -0.043 121.420 121.300 0.271 0.000 3.330 25 W HA 0.148 4.808 4.660 0.000 0.000 0.348 25 W C 1.728 178.386 176.519 0.232 0.000 1.205 25 W CA -0.723 56.806 57.345 0.307 0.000 1.841 25 W CB -0.426 29.299 29.460 0.442 0.000 1.084 25 W HN 0.206 nan 8.180 nan 0.000 0.665 26 L N 3.115 124.520 121.223 0.303 0.000 1.994 26 L HA -0.073 4.267 4.340 0.000 0.000 0.208 26 L C -0.100 176.734 176.870 -0.060 0.000 1.071 26 L CA 2.382 57.120 54.840 -0.171 0.000 0.745 26 L CB -1.701 40.357 42.059 -0.002 0.000 0.892 26 L HN -0.270 nan 8.230 nan 0.000 0.431 27 P HA -0.257 nan 4.420 nan 0.000 0.216 27 P C 1.366 178.764 177.300 0.164 0.000 1.153 27 P CA 2.163 65.324 63.100 0.101 0.000 0.858 27 P CB -0.353 31.410 31.700 0.104 0.000 0.789 28 R N -0.012 120.617 120.500 0.214 0.000 2.148 28 R HA 0.118 4.458 4.340 0.000 0.000 0.223 28 R C 2.274 178.793 176.300 0.364 0.000 1.088 28 R CA 1.219 57.504 56.100 0.309 0.000 0.985 28 R CB -1.269 29.136 30.300 0.174 0.000 0.880 28 R HN 0.019 nan 8.270 nan 0.000 0.451 29 A N 1.810 124.787 122.820 0.262 0.000 1.898 29 A HA 0.067 4.387 4.320 0.000 0.000 0.216 29 A C 2.532 180.123 177.584 0.011 0.000 1.181 29 A CA 1.348 53.472 52.037 0.145 0.000 0.620 29 A CB -0.699 18.175 19.000 -0.209 0.000 0.819 29 A HN 0.497 nan 8.150 nan 0.000 0.442 30 A N -1.235 121.579 122.820 -0.010 0.000 1.933 30 A HA -0.155 4.165 4.320 0.000 0.000 0.218 30 A C 1.971 179.595 177.584 0.066 0.000 1.175 30 A CA 1.678 53.716 52.037 0.001 0.000 0.628 30 A CB -0.908 18.098 19.000 0.010 0.000 0.814 30 A HN 0.934 nan 8.150 nan 0.000 0.444 31 W N 0.461 121.752 121.300 -0.014 0.000 2.354 31 W HA -0.146 4.514 4.660 0.000 0.000 0.315 31 W C 1.729 178.241 176.519 -0.011 0.000 1.206 31 W CA 1.635 58.976 57.345 -0.007 0.000 1.290 31 W CB -0.619 28.844 29.460 0.006 0.000 1.152 31 W HN 0.229 nan 8.180 nan 0.000 0.489 32 L N 0.892 121.783 121.223 -0.554 0.000 2.079 32 L HA -0.206 4.134 4.340 0.000 0.000 0.210 32 L C 2.537 179.144 176.870 -0.438 0.000 1.081 32 L CA 1.899 56.265 54.840 -0.791 0.000 0.752 32 L CB -1.090 40.723 42.059 -0.411 0.000 0.896 32 L HN 0.203 nan 8.230 nan 0.000 0.433 33 A N -0.889 121.789 122.820 -0.236 0.000 1.902 33 A HA -0.305 4.015 4.320 0.000 0.000 0.217 33 A C 2.166 179.666 177.584 -0.141 0.000 1.181 33 A CA 1.897 53.846 52.037 -0.146 0.000 0.623 33 A CB -0.545 18.404 19.000 -0.085 0.000 0.818 33 A HN 0.558 nan 8.150 nan 0.000 0.443 34 Q N -0.863 118.844 119.800 -0.155 0.000 2.079 34 Q HA -0.179 4.161 4.340 0.000 0.000 0.200 34 Q C 1.977 177.881 176.000 -0.161 0.000 0.974 34 Q CA 1.382 57.118 55.803 -0.112 0.000 0.840 34 Q CB -0.077 28.632 28.738 -0.050 0.000 0.898 34 Q HN 0.643 nan 8.270 nan 0.000 0.430 35 E N 0.435 120.447 120.200 -0.314 0.000 2.038 35 E HA -0.202 4.148 4.350 0.000 0.000 0.195 35 E C 2.137 178.624 176.600 -0.190 0.000 1.000 35 E CA 1.106 57.325 56.400 -0.303 0.000 0.803 35 E CB -0.266 29.107 29.700 -0.545 0.000 0.750 35 E HN 0.425 nan 8.360 nan 0.000 0.448 36 L N 0.402 121.533 121.223 -0.154 0.000 2.056 36 L HA -0.141 4.199 4.340 0.000 0.000 0.207 36 L C 2.672 179.592 176.870 0.082 0.000 1.078 36 L CA 0.689 55.552 54.840 0.038 0.000 0.749 36 L CB -0.390 41.684 42.059 0.025 0.000 0.901 36 L HN 0.081 nan 8.230 nan 0.000 0.433 37 L N -0.811 120.411 121.223 -0.002 0.000 2.201 37 L HA -0.174 4.166 4.340 0.000 0.000 0.212 37 L C 2.684 179.543 176.870 -0.019 0.000 1.105 37 L CA 1.337 56.184 54.840 0.012 0.000 0.775 37 L CB -0.398 41.656 42.059 -0.010 0.000 0.913 37 L HN 0.291 nan 8.230 nan 0.000 0.440 38 T N -2.030 112.486 114.554 -0.064 0.000 2.942 38 T HA -0.111 4.240 4.350 0.000 0.000 0.265 38 T C 1.749 176.359 174.700 -0.151 0.000 1.062 38 T CA 1.702 63.752 62.100 -0.084 0.000 1.139 38 T CB 0.060 68.881 68.868 -0.078 0.000 0.883 38 T HN 0.248 nan 8.240 nan 0.000 0.468 39 T N 0.447 114.850 114.554 -0.252 0.000 3.009 39 T HA 0.219 4.569 4.350 0.000 0.000 0.258 39 T C 0.443 174.721 174.700 -0.704 0.000 1.063 39 T CA 0.580 62.362 62.100 -0.530 0.000 1.139 39 T CB -0.130 68.274 68.868 -0.775 0.000 0.890 39 T HN 0.442 nan 8.240 nan 0.000 0.471 40 F N 1.294 121.212 119.950 -0.053 0.000 2.855 40 F HA 0.289 4.816 4.527 0.000 0.000 0.317 40 F C 1.510 177.293 175.800 -0.027 0.000 1.169 40 F CA -0.793 57.181 58.000 -0.044 0.000 1.299 40 F CB 0.001 38.964 39.000 -0.061 0.000 0.962 40 F HN 0.158 nan 8.300 nan 0.000 0.506 41 E N -0.631 119.611 120.200 0.070 0.000 2.160 41 E HA -0.235 4.115 4.350 0.000 0.000 0.195 41 E C 2.088 178.724 176.600 0.061 0.000 0.991 41 E CA 1.911 58.342 56.400 0.052 0.000 0.810 41 E CB -0.570 29.136 29.700 0.010 0.000 0.742 41 E HN 0.267 nan 8.360 nan 0.000 0.466 42 T N -1.470 113.122 114.554 0.062 0.000 3.088 42 T HA 0.033 4.383 4.350 0.000 0.000 0.259 42 T C 1.002 175.758 174.700 0.095 0.000 1.122 42 T CA 0.912 63.050 62.100 0.062 0.000 1.095 42 T CB -0.037 68.857 68.868 0.043 0.000 0.930 42 T HN 0.164 nan 8.240 nan 0.000 0.508 43 E N 0.089 120.374 120.200 0.140 0.000 2.511 43 E HA 0.405 4.755 4.350 0.000 0.000 0.209 43 E C -0.176 176.537 176.600 0.188 0.000 0.986 43 E CA 0.009 56.516 56.400 0.177 0.000 0.974 43 E CB 0.582 30.386 29.700 0.172 0.000 1.030 43 E HN 0.477 nan 8.360 nan 0.000 0.490 44 L N 0.579 121.884 121.223 0.138 0.000 2.307 44 L HA 0.319 4.659 4.340 0.000 0.000 0.284 44 L C 1.316 178.230 176.870 0.073 0.000 1.023 44 L CA -0.268 54.639 54.840 0.111 0.000 0.810 44 L CB 1.737 43.846 42.059 0.084 0.000 1.231 44 L HN -0.004 nan 8.230 nan 0.000 0.423 45 T N 1.410 115.997 114.554 0.056 0.000 2.978 45 T HA 0.014 4.364 4.350 0.000 0.000 0.262 45 T C 0.307 175.020 174.700 0.022 0.000 1.063 45 T CA 0.943 63.059 62.100 0.026 0.000 1.140 45 T CB 0.154 69.026 68.868 0.006 0.000 0.886 45 T HN 0.805 nan 8.240 nan 0.000 0.470 46 E N -0.830 119.384 120.200 0.024 0.000 2.389 46 E HA 0.406 4.757 4.350 0.000 0.000 0.281 46 E C -1.960 174.647 176.600 0.011 0.000 1.111 46 E CA -0.969 55.441 56.400 0.016 0.000 0.869 46 E CB 0.428 30.133 29.700 0.009 0.000 1.259 46 E HN 0.193 nan 8.360 nan 0.000 0.434 47 L N 1.423 122.648 121.223 0.005 0.000 2.381 47 L HA 0.880 5.220 4.340 0.000 0.000 0.274 47 L C -1.354 175.514 176.870 -0.004 0.000 0.988 47 L CA -0.512 54.324 54.840 -0.005 0.000 0.824 47 L CB 1.554 43.605 42.059 -0.012 0.000 1.263 47 L HN 0.866 nan 8.230 nan 0.000 0.410 48 A N 5.508 128.326 122.820 -0.004 0.000 2.337 48 A HA 0.810 5.130 4.320 0.000 0.000 0.331 48 A C -1.295 176.300 177.584 0.018 0.000 1.137 48 A CA -0.613 51.429 52.037 0.008 0.000 0.807 48 A CB 1.321 20.328 19.000 0.010 0.000 1.250 48 A HN 0.703 nan 8.150 nan 0.000 0.468 49 L N 1.729 122.982 121.223 0.051 0.000 2.298 49 L HA 0.482 4.822 4.340 0.000 0.000 0.284 49 L C 0.128 177.107 176.870 0.181 0.000 1.013 49 L CA -0.299 54.615 54.840 0.123 0.000 0.824 49 L CB 1.609 43.730 42.059 0.103 0.000 1.221 49 L HN 0.758 nan 8.230 nan 0.000 0.418 50 K N 5.451 125.944 120.400 0.154 0.000 2.339 50 K HA 0.492 4.812 4.320 0.000 0.000 0.264 50 K C -2.607 173.909 176.600 -0.140 0.000 0.986 50 K CA -1.749 54.560 56.287 0.036 0.000 0.866 50 K CB 1.735 34.225 32.500 -0.016 0.000 1.103 50 K HN 0.130 nan 8.250 nan 0.000 0.441 51 P HA 0.058 nan 4.420 nan 0.000 0.268 51 P C -0.553 176.511 177.300 -0.394 0.000 1.204 51 P CA -0.030 62.717 63.100 -0.588 0.000 0.768 51 P CB 1.177 32.727 31.700 -0.250 0.000 0.842 52 G N 1.557 110.087 108.800 -0.450 0.000 2.735 52 G HA2 0.459 4.419 3.960 0.000 0.000 0.301 52 G HA3 0.459 4.419 3.960 0.000 0.000 0.301 52 G C 0.386 175.194 174.900 -0.152 0.000 1.279 52 G CA -0.373 44.596 45.100 -0.218 0.000 1.019 52 G HN 0.324 nan 8.290 nan 0.000 0.497 53 T N -0.131 114.371 114.554 -0.086 0.000 3.407 53 T HA 0.332 4.682 4.350 0.000 0.000 0.204 53 T C 1.039 175.697 174.700 -0.069 0.000 0.879 53 T CA 0.988 63.049 62.100 -0.066 0.000 2.438 53 T CB -0.544 68.301 68.868 -0.038 0.000 1.594 53 T HN 0.813 nan 8.240 nan 0.000 0.353 54 G N -1.267 107.507 108.800 -0.044 0.000 2.544 54 G HA2 0.474 4.434 3.960 0.000 0.000 0.313 54 G HA3 0.474 4.434 3.960 0.000 0.000 0.313 54 G C 0.773 175.661 174.900 -0.020 0.000 1.316 54 G CA -0.026 45.037 45.100 -0.061 0.000 0.944 54 G HN 1.015 nan 8.290 nan 0.000 0.489 55 G N 0.427 109.176 108.800 -0.085 0.000 2.205 55 G HA2 -0.247 3.713 3.960 0.000 0.000 0.269 55 G HA3 -0.247 3.713 3.960 0.000 0.000 0.269 55 G C 0.547 175.664 174.900 0.362 0.000 0.977 55 G CA 0.574 45.712 45.100 0.063 0.000 0.652 55 G HN 1.290 nan 8.290 nan 0.000 0.539 56 V N 0.101 120.178 119.914 0.272 0.000 2.508 56 V HA 0.563 4.683 4.120 0.000 0.000 0.281 56 V C 0.027 176.428 176.094 0.511 0.000 1.041 56 V CA 0.377 62.863 62.300 0.309 0.000 1.016 56 V CB 1.153 33.053 31.823 0.128 0.000 0.984 56 V HN 0.389 nan 8.190 nan 0.000 0.478 57 F N 5.691 125.826 119.950 0.308 0.000 3.228 57 F HA 0.574 5.101 4.527 0.000 0.000 0.385 57 F C -0.711 175.198 175.800 0.182 0.000 1.247 57 F CA -0.491 57.659 58.000 0.250 0.000 1.211 57 F CB 1.423 40.496 39.000 0.123 0.000 1.719 57 F HN 0.378 nan 8.300 nan 0.000 0.630 58 V N 5.650 125.531 119.914 -0.056 0.000 2.823 58 V HA 0.845 4.965 4.120 0.000 0.000 0.312 58 V C -1.804 174.260 176.094 -0.050 0.000 1.072 58 V CA -0.514 61.824 62.300 0.062 0.000 0.937 58 V CB 2.250 34.116 31.823 0.071 0.000 1.013 58 V HN 0.282 nan 8.190 nan 0.000 0.430 59 V N 6.748 126.704 119.914 0.070 0.000 2.459 59 V HA 0.656 4.776 4.120 0.000 0.000 0.295 59 V C 0.076 176.186 176.094 0.027 0.000 1.029 59 V CA -0.611 61.694 62.300 0.008 0.000 0.874 59 V CB 1.654 33.494 31.823 0.028 0.000 0.985 59 V HN 0.960 nan 8.190 nan 0.000 0.438 60 R N 2.638 123.130 120.500 -0.013 0.000 2.670 60 R HA 0.803 5.143 4.340 0.000 0.000 0.289 60 R C -1.636 174.647 176.300 -0.028 0.000 0.965 60 R CA -0.613 55.481 56.100 -0.011 0.000 0.899 60 R CB 2.395 32.687 30.300 -0.012 0.000 1.173 60 R HN 0.529 nan 8.270 nan 0.000 0.456 61 V N 3.812 123.708 119.914 -0.029 0.000 2.409 61 V HA 0.162 4.282 4.120 0.000 0.000 0.290 61 V C -0.688 175.398 176.094 -0.013 0.000 1.017 61 V CA -0.683 61.589 62.300 -0.046 0.000 0.841 61 V CB 1.573 33.340 31.823 -0.095 0.000 1.003 61 V HN 0.887 nan 8.190 nan 0.000 0.426 62 D N 3.864 124.269 120.400 0.009 0.000 2.705 62 D HA -0.186 4.454 4.640 0.000 0.000 0.240 62 D C 0.740 177.044 176.300 0.007 0.000 1.137 62 D CA 1.314 55.328 54.000 0.023 0.000 0.677 62 D CB -0.691 40.141 40.800 0.053 0.000 1.049 62 D HN 0.973 nan 8.370 nan 0.000 0.427 63 D N -1.574 118.826 120.400 -0.001 0.000 2.837 63 D HA -0.217 4.423 4.640 0.000 0.000 0.195 63 D C 0.073 176.371 176.300 -0.003 0.000 1.033 63 D CA 1.443 55.441 54.000 -0.003 0.000 1.021 63 D CB -0.606 40.193 40.800 -0.003 0.000 1.101 63 D HN 0.560 nan 8.370 nan 0.000 0.431 64 E N 0.790 120.988 120.200 -0.003 0.000 2.146 64 E HA 0.365 4.715 4.350 0.000 0.000 0.282 64 E C -0.098 176.502 176.600 -0.000 0.000 0.989 64 E CA -0.423 55.975 56.400 -0.003 0.000 0.799 64 E CB 2.593 32.290 29.700 -0.004 0.000 1.088 64 E HN -0.008 nan 8.360 nan 0.000 0.397 65 V N 5.153 125.069 119.914 0.004 0.000 2.485 65 V HA -0.034 4.086 4.120 0.000 0.000 0.287 65 V C 0.437 176.545 176.094 0.024 0.000 1.022 65 V CA 0.563 62.873 62.300 0.017 0.000 1.067 65 V CB 0.849 32.680 31.823 0.015 0.000 0.967 65 V HN 0.634 nan 8.190 nan 0.000 0.479 66 V N 7.234 127.182 119.914 0.057 0.000 3.523 66 V HA 0.309 4.429 4.120 0.000 0.000 0.255 66 V C 0.243 176.449 176.094 0.186 0.000 1.226 66 V CA 0.128 62.478 62.300 0.084 0.000 1.092 66 V CB 0.641 32.504 31.823 0.067 0.000 0.817 66 V HN 0.864 nan 8.190 nan 0.000 0.458 67 W N 0.722 122.013 121.300 -0.015 0.000 3.439 67 W HA 0.462 5.122 4.660 0.000 0.000 0.323 67 W C -2.433 174.103 176.519 0.028 0.000 1.174 67 W CA -0.619 56.729 57.345 0.005 0.000 1.224 67 W CB 1.953 31.416 29.460 0.006 0.000 1.348 67 W HN 0.007 nan 8.180 nan 0.000 0.498 68 D N 4.922 125.253 120.400 -0.115 0.000 2.593 68 D HA 0.241 4.881 4.640 0.000 0.000 0.251 68 D C 1.020 177.332 176.300 0.020 0.000 1.140 68 D CA -0.275 53.755 54.000 0.051 0.000 0.855 68 D CB 2.158 42.948 40.800 -0.017 0.000 1.267 68 D HN 0.556 nan 8.370 nan 0.000 0.532 69 R N 2.762 123.429 120.500 0.279 0.000 2.097 69 R HA -0.195 4.145 4.340 0.000 0.000 0.236 69 R C 0.930 177.307 176.300 0.128 0.000 1.135 69 R CA 1.584 57.842 56.100 0.262 0.000 0.934 69 R CB 0.059 30.537 30.300 0.297 0.000 0.846 69 R HN 0.308 nan 8.270 nan 0.000 0.431 70 R N 0.303 120.877 120.500 0.124 0.000 3.385 70 R HA 0.032 4.372 4.340 0.000 0.000 0.236 70 R C 0.600 176.910 176.300 0.016 0.000 1.663 70 R CA 0.942 57.092 56.100 0.083 0.000 1.444 70 R CB -0.050 30.310 30.300 0.101 0.000 1.218 70 R HN 0.476 nan 8.270 nan 0.000 0.575 71 E N -0.226 119.948 120.200 -0.044 0.000 2.662 71 E HA 0.009 4.359 4.350 0.000 0.000 0.205 71 E C 0.721 177.204 176.600 -0.195 0.000 1.003 71 E CA 0.025 56.360 56.400 -0.108 0.000 1.685 71 E CB 0.342 29.963 29.700 -0.132 0.000 2.386 71 E HN 0.387 nan 8.360 nan 0.000 1.092 72 Q N 0.166 119.784 119.800 -0.302 0.000 2.103 72 Q HA 0.390 4.730 4.340 0.000 0.000 0.219 72 Q C 0.584 176.518 176.000 -0.109 0.000 0.784 72 Q CA -0.106 55.431 55.803 -0.444 0.000 1.014 72 Q CB 2.193 30.190 28.738 -1.236 0.000 1.183 72 Q HN 0.287 nan 8.270 nan 0.000 0.469 73 G N 2.349 111.185 108.800 0.059 0.000 2.645 73 G HA2 -0.338 3.622 3.960 0.000 0.000 0.239 73 G HA3 -0.338 3.622 3.960 0.000 0.000 0.239 73 G C -0.488 174.648 174.900 0.393 0.000 1.331 73 G CA -0.427 44.804 45.100 0.218 0.000 0.890 73 G HN 0.303 nan 8.290 nan 0.000 0.572 74 F N 3.614 123.656 119.950 0.153 0.000 2.629 74 F HA 0.399 4.926 4.527 0.000 0.000 0.377 74 F C -0.654 175.170 175.800 0.039 0.000 1.101 74 F CA -0.464 57.533 58.000 -0.007 0.000 1.301 74 F CB 0.639 39.585 39.000 -0.089 0.000 1.062 74 F HN 0.308 nan 8.300 nan 0.000 0.583 75 P HA -0.061 nan 4.420 nan 0.000 0.241 75 P C -0.519 176.300 177.300 -0.801 0.000 1.760 75 P CA 0.011 62.329 63.100 -1.303 0.000 1.081 75 P CB 0.107 31.093 31.700 -1.190 0.000 1.975 76 E N 4.733 124.751 120.200 -0.304 0.000 2.493 76 E HA -0.047 4.303 4.350 0.000 0.000 0.255 76 E C -1.035 175.509 176.600 -0.093 0.000 0.999 76 E CA -1.429 55.010 56.400 0.065 0.000 0.934 76 E CB 0.797 30.589 29.700 0.153 0.000 0.940 76 E HN 0.256 nan 8.360 nan 0.000 0.473 77 P HA -0.259 nan 4.420 nan 0.000 0.218 77 P C 1.174 178.437 177.300 -0.060 0.000 1.165 77 P CA 1.848 64.913 63.100 -0.058 0.000 0.922 77 P CB -0.046 31.718 31.700 0.108 0.000 0.794 78 T N 0.417 114.977 114.554 0.009 0.000 2.622 78 T HA -0.143 4.207 4.350 0.000 0.000 0.266 78 T C 2.149 176.865 174.700 0.027 0.000 1.047 78 T CA 2.155 64.267 62.100 0.021 0.000 1.159 78 T CB -1.212 67.682 68.868 0.044 0.000 0.863 78 T HN 0.180 nan 8.240 nan 0.000 0.422 79 A N 0.868 123.715 122.820 0.044 0.000 1.884 79 A HA -0.143 4.177 4.320 0.000 0.000 0.219 79 A C 2.613 180.256 177.584 0.099 0.000 1.197 79 A CA 2.188 54.298 52.037 0.121 0.000 0.637 79 A CB -1.335 17.808 19.000 0.239 0.000 0.827 79 A HN 0.374 nan 8.150 nan 0.000 0.450 80 V N -0.310 119.519 119.914 -0.142 0.000 2.515 80 V HA -0.176 3.944 4.120 0.000 0.000 0.250 80 V C 2.230 178.303 176.094 -0.035 0.000 1.058 80 V CA 2.529 64.723 62.300 -0.175 0.000 1.064 80 V CB -0.554 30.930 31.823 -0.566 0.000 0.675 80 V HN 0.595 nan 8.190 nan 0.000 0.461 81 K N -0.561 119.839 120.400 0.001 0.000 2.148 81 K HA -0.139 4.181 4.320 0.000 0.000 0.204 81 K C 2.346 179.061 176.600 0.191 0.000 1.050 81 K CA 1.310 57.688 56.287 0.152 0.000 0.942 81 K CB -0.106 32.464 32.500 0.116 0.000 0.724 81 K HN 0.330 nan 8.250 nan 0.000 0.446 82 R N 0.398 120.967 120.500 0.116 0.000 2.073 82 R HA -0.049 4.291 4.340 0.000 0.000 0.229 82 R C 1.958 178.304 176.300 0.076 0.000 1.120 82 R CA 0.848 57.012 56.100 0.106 0.000 0.967 82 R CB -0.084 30.270 30.300 0.089 0.000 0.862 82 R HN -0.001 nan 8.270 nan 0.000 0.436 83 L N -0.536 120.736 121.223 0.081 0.000 2.141 83 L HA -0.104 4.236 4.340 0.000 0.000 0.209 83 L C 2.018 178.872 176.870 -0.026 0.000 1.094 83 L CA 1.225 56.101 54.840 0.060 0.000 0.763 83 L CB -0.347 41.799 42.059 0.144 0.000 0.908 83 L HN 0.010 nan 8.230 nan 0.000 0.437 84 V N -0.743 119.120 119.914 -0.085 0.000 2.548 84 V HA -0.185 3.936 4.120 0.000 0.000 0.249 84 V C 2.675 178.502 176.094 -0.445 0.000 1.055 84 V CA 1.341 63.463 62.300 -0.298 0.000 1.065 84 V CB -0.566 30.995 31.823 -0.436 0.000 0.681 84 V HN 0.441 nan 8.190 nan 0.000 0.462 85 R N 0.144 120.506 120.500 -0.229 0.000 2.092 85 R HA -0.168 4.172 4.340 0.000 0.000 0.231 85 R C 1.912 178.157 176.300 -0.091 0.000 1.119 85 R CA 1.706 57.753 56.100 -0.089 0.000 0.970 85 R CB -0.297 30.130 30.300 0.211 0.000 0.864 85 R HN 0.457 nan 8.270 nan 0.000 0.440 86 D N 0.211 120.574 120.400 -0.063 0.000 2.149 86 D HA -0.157 4.483 4.640 0.000 0.000 0.198 86 D C 1.973 178.226 176.300 -0.078 0.000 0.990 86 D CA 1.052 55.025 54.000 -0.045 0.000 0.839 86 D CB 0.063 40.853 40.800 -0.018 0.000 0.948 86 D HN 0.218 nan 8.370 nan 0.000 0.460 87 R N 0.367 120.787 120.500 -0.134 0.000 2.057 87 R HA 0.058 4.398 4.340 0.000 0.000 0.224 87 R C 2.461 178.629 176.300 -0.220 0.000 1.136 87 R CA 0.290 56.306 56.100 -0.140 0.000 0.968 87 R CB -1.189 29.024 30.300 -0.145 0.000 0.863 87 R HN 0.126 nan 8.270 nan 0.000 0.433 88 V N 1.550 121.221 119.914 -0.405 0.000 2.231 88 V HA -0.088 4.032 4.120 0.000 0.000 0.239 88 V C 1.069 176.971 176.094 -0.320 0.000 1.035 88 V CA 1.937 63.829 62.300 -0.680 0.000 0.989 88 V CB -0.604 30.792 31.823 -0.712 0.000 0.636 88 V HN 0.481 nan 8.190 nan 0.000 0.457 89 A N 0.653 123.373 122.820 -0.166 0.000 2.599 89 A HA 0.573 4.893 4.320 0.000 0.000 0.281 89 A C -2.784 174.805 177.584 0.009 0.000 1.137 89 A CA -1.084 50.934 52.037 -0.031 0.000 0.767 89 A CB 0.741 19.755 19.000 0.022 0.000 1.266 89 A HN 0.369 nan 8.150 nan 0.000 0.420 90 P HA 0.045 nan 4.420 nan 0.000 0.248 90 P C -0.219 177.100 177.300 0.032 0.000 1.254 90 P CA 1.139 64.251 63.100 0.020 0.000 1.252 90 P CB 0.066 31.772 31.700 0.011 0.000 1.465 91 E N 1.427 121.656 120.200 0.048 0.000 2.538 91 E HA 0.426 4.776 4.350 0.000 0.000 0.232 91 E C 0.067 176.690 176.600 0.039 0.000 0.830 91 E CA -1.086 55.339 56.400 0.041 0.000 0.916 91 E CB 1.088 30.814 29.700 0.044 0.000 1.567 91 E HN 0.115 nan 8.360 nan 0.000 0.389 92 K N 0.000 120.415 120.400 0.025 0.000 2.780 92 K HA 0.000 4.320 4.320 0.000 0.000 0.191 92 K CA 0.000 56.296 56.287 0.015 0.000 0.838 92 K CB 0.000 32.504 32.500 0.007 0.000 1.064 92 K HN 0.000 nan 8.250 nan 0.000 0.543