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 3e2u_1_A DATA FIRST_RESID 27 DATA SEQUENCE LRVGSRVEVI GKGHRGTVAY VGATLFATGK WVGVILDEAK GKNDGTVQGR DATA SEQUENCE KYFTCDEGHG IFVRQSQIQV F 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 27 L HA 0.000 nan 4.340 nan 0.000 0.000 27 L C 0.000 176.840 176.870 -0.049 0.000 0.000 27 L CA 0.000 54.813 54.840 -0.045 0.000 0.000 27 L CB 0.000 42.030 42.059 -0.048 0.000 0.000 28 R N 1.386 121.858 120.500 -0.048 0.000 2.912 28 R HA 0.786 5.126 4.340 0.000 0.000 0.262 28 R C -0.704 175.561 176.300 -0.059 0.000 1.057 28 R CA -0.971 55.099 56.100 -0.051 0.000 0.981 28 R CB 1.686 31.964 30.300 -0.036 0.000 1.201 28 R HN 0.109 nan 8.270 nan 0.000 0.484 29 V N 1.739 121.615 119.914 -0.062 0.000 2.644 29 V HA 0.135 4.255 4.120 0.000 0.000 0.305 29 V C 1.336 177.408 176.094 -0.036 0.000 1.053 29 V CA 2.640 64.906 62.300 -0.056 0.000 1.186 29 V CB 0.631 32.431 31.823 -0.038 0.000 0.895 29 V HN 1.011 nan 8.190 nan 0.000 0.490 30 G N 4.067 112.845 108.800 -0.037 0.000 2.308 30 G HA2 -0.242 3.718 3.960 0.000 0.000 0.221 30 G HA3 -0.242 3.718 3.960 0.000 0.000 0.221 30 G C 0.549 175.436 174.900 -0.021 0.000 1.032 30 G CA 0.099 45.187 45.100 -0.020 0.000 0.623 30 G HN 0.845 nan 8.290 nan 0.000 0.506 31 S N 2.314 117.994 115.700 -0.033 0.000 2.599 31 S HA 0.282 4.752 4.470 0.000 0.000 0.303 31 S C 0.771 175.348 174.600 -0.038 0.000 1.267 31 S CA 0.129 58.308 58.200 -0.035 0.000 1.055 31 S CB 0.388 63.554 63.200 -0.057 0.000 0.790 31 S HN 0.464 nan 8.310 nan 0.000 0.500 32 R N 2.170 122.663 120.500 -0.011 0.000 2.308 32 R HA 0.454 4.794 4.340 0.000 0.000 0.305 32 R C -0.127 176.064 176.300 -0.183 0.000 1.053 32 R CA -0.326 55.769 56.100 -0.008 0.000 0.957 32 R CB 0.637 31.033 30.300 0.160 0.000 1.022 32 R HN 0.498 nan 8.270 nan 0.000 0.461 33 V N -1.254 118.478 119.914 -0.302 0.000 3.078 33 V HA 0.574 4.694 4.120 0.000 0.000 0.311 33 V C -0.392 175.316 176.094 -0.643 0.000 1.138 33 V CA -1.082 60.917 62.300 -0.500 0.000 1.007 33 V CB 2.533 34.199 31.823 -0.261 0.000 1.045 33 V HN 0.718 nan 8.190 nan 0.000 0.432 34 E N 0.981 120.761 120.200 -0.701 0.000 2.199 34 E HA 0.602 4.952 4.350 0.000 0.000 0.269 34 E C -1.479 175.033 176.600 -0.146 0.000 0.899 34 E CA -0.829 55.354 56.400 -0.361 0.000 0.772 34 E CB 2.419 31.961 29.700 -0.264 0.000 1.155 34 E HN 0.683 nan 8.360 nan 0.000 0.408 35 V N 6.108 126.005 119.914 -0.028 0.000 2.415 35 V HA 0.091 4.211 4.120 0.000 0.000 0.267 35 V C 0.721 176.811 176.094 -0.006 0.000 1.042 35 V CA -0.068 62.235 62.300 0.006 0.000 1.000 35 V CB 0.018 31.889 31.823 0.080 0.000 1.015 35 V HN 0.664 nan 8.190 nan 0.000 0.478 36 I N 5.237 125.800 120.570 -0.012 0.000 2.845 36 I HA 0.142 4.312 4.170 0.000 0.000 0.296 36 I C 1.625 177.735 176.117 -0.011 0.000 1.216 36 I CA 1.543 62.838 61.300 -0.007 0.000 1.438 36 I CB -0.198 37.798 38.000 -0.006 0.000 1.342 36 I HN 0.905 nan 8.210 nan 0.000 0.577 37 G N 5.217 114.009 108.800 -0.014 0.000 3.909 37 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 37 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 37 G C 1.293 176.155 174.900 -0.064 0.000 1.404 37 G CA 0.130 45.214 45.100 -0.026 0.000 0.905 37 G HN 0.541 nan 8.290 nan 0.000 0.589 38 K N 1.912 122.249 120.400 -0.104 0.000 2.288 38 K HA 0.136 4.456 4.320 0.000 0.000 0.201 38 K C 2.102 178.500 176.600 -0.337 0.000 1.048 38 K CA 1.651 57.782 56.287 -0.260 0.000 0.956 38 K CB -0.807 31.495 32.500 -0.329 0.000 0.746 38 K HN 1.713 nan 8.250 nan 0.000 0.461 39 G N 2.045 110.755 108.800 -0.151 0.000 2.166 39 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 39 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 39 G C -0.196 174.707 174.900 0.004 0.000 0.986 39 G CA 0.348 45.421 45.100 -0.045 0.000 0.683 39 G HN 0.370 nan 8.290 nan 0.000 0.527 40 H N 0.599 119.705 119.070 0.059 0.000 2.899 40 H HA 0.377 4.933 4.556 0.000 0.000 0.303 40 H C 1.172 176.540 175.328 0.066 0.000 1.042 40 H CA 0.119 56.201 56.048 0.058 0.000 1.479 40 H CB 0.459 30.241 29.762 0.034 0.000 1.493 40 H HN 0.403 nan 8.280 nan 0.000 0.534 41 R N 1.548 122.190 120.500 0.236 0.000 2.428 41 R HA 0.595 4.935 4.340 0.000 0.000 0.294 41 R C 0.524 176.899 176.300 0.125 0.000 1.000 41 R CA -0.497 55.720 56.100 0.195 0.000 0.960 41 R CB 1.640 32.136 30.300 0.328 0.000 1.076 41 R HN 0.781 nan 8.270 nan 0.000 0.475 42 G N -0.075 108.757 108.800 0.054 0.000 2.721 42 G HA2 0.427 4.387 3.960 0.000 0.000 0.296 42 G HA3 0.427 4.387 3.960 0.000 0.000 0.296 42 G C -1.378 173.519 174.900 -0.006 0.000 1.383 42 G CA -0.448 44.670 45.100 0.030 0.000 0.788 42 G HN 0.400 nan 8.290 nan 0.000 0.500 43 T N 0.347 114.888 114.554 -0.022 0.000 2.812 43 T HA 0.441 4.791 4.350 0.000 0.000 0.282 43 T C -0.255 174.382 174.700 -0.105 0.000 0.990 43 T CA -0.321 61.755 62.100 -0.041 0.000 0.960 43 T CB 1.854 70.716 68.868 -0.010 0.000 0.948 43 T HN 0.389 nan 8.240 nan 0.000 0.438 44 V N 3.558 123.401 119.914 -0.118 0.000 2.390 44 V HA 0.241 4.361 4.120 0.000 0.000 0.260 44 V C 1.254 177.236 176.094 -0.187 0.000 1.043 44 V CA 0.251 62.449 62.300 -0.170 0.000 1.047 44 V CB 0.060 31.804 31.823 -0.133 0.000 1.066 44 V HN 1.159 nan 8.190 nan 0.000 0.481 45 A N 5.362 127.982 122.820 -0.333 0.000 2.147 45 A HA 0.217 4.537 4.320 0.000 0.000 0.211 45 A C 0.434 177.930 177.584 -0.147 0.000 1.160 45 A CA 0.453 52.312 52.037 -0.297 0.000 0.781 45 A CB 0.163 18.849 19.000 -0.523 0.000 0.842 45 A HN 0.751 nan 8.150 nan 0.000 0.475 46 Y N -1.622 118.466 120.300 -0.354 0.000 2.482 46 Y HA 0.490 5.040 4.550 0.000 0.000 0.334 46 Y C -1.801 174.059 175.900 -0.066 0.000 1.091 46 Y CA -0.904 57.115 58.100 -0.134 0.000 1.027 46 Y CB 1.771 40.210 38.460 -0.034 0.000 1.306 46 Y HN -0.138 nan 8.280 nan 0.000 0.446 47 V N 5.896 125.394 119.914 -0.693 0.000 2.532 47 V HA 0.906 5.026 4.120 0.000 0.000 0.294 47 V C -0.118 175.628 176.094 -0.580 0.000 1.036 47 V CA 0.257 62.277 62.300 -0.467 0.000 0.876 47 V CB 0.937 32.627 31.823 -0.221 0.000 1.012 47 V HN 1.164 nan 8.190 nan 0.000 0.432 48 G N 3.300 111.891 108.800 -0.348 0.000 2.344 48 G HA2 0.652 4.612 3.960 0.000 0.000 0.282 48 G HA3 0.652 4.612 3.960 0.000 0.000 0.282 48 G C -0.812 174.181 174.900 0.154 0.000 1.281 48 G CA 0.046 45.074 45.100 -0.120 0.000 0.877 48 G HN 1.081 nan 8.290 nan 0.000 0.494 49 A N -0.686 122.250 122.820 0.193 0.000 2.304 49 A HA 0.897 5.217 4.320 0.000 0.000 0.271 49 A C 0.803 178.570 177.584 0.304 0.000 1.091 49 A CA 0.982 53.147 52.037 0.213 0.000 0.812 49 A CB 0.645 19.719 19.000 0.122 0.000 1.056 49 A HN 2.250 nan 8.150 nan 0.000 0.489 50 T N -1.834 112.791 114.554 0.117 0.000 2.716 50 T HA 0.570 4.920 4.350 0.000 0.000 0.286 50 T C 0.470 175.015 174.700 -0.259 0.000 1.052 50 T CA -0.596 61.394 62.100 -0.184 0.000 1.024 50 T CB 0.481 68.537 68.868 -1.353 0.000 1.349 50 T HN 0.329 nan 8.240 nan 0.000 0.525 51 L N -0.218 120.802 121.223 -0.338 0.000 2.515 51 L HA 0.272 4.612 4.340 0.000 0.000 0.223 51 L C 2.037 178.812 176.870 -0.160 0.000 1.079 51 L CA 0.251 55.006 54.840 -0.141 0.000 0.857 51 L CB -0.372 41.702 42.059 0.024 0.000 1.050 51 L HN 0.711 nan 8.230 nan 0.000 0.476 52 F N 0.169 120.088 119.950 -0.053 0.000 2.558 52 F HA 0.495 5.022 4.527 0.000 0.000 0.298 52 F C 0.819 176.620 175.800 0.002 0.000 1.119 52 F CA -0.148 57.791 58.000 -0.101 0.000 1.451 52 F CB -0.490 38.340 39.000 -0.283 0.000 1.091 52 F HN -0.054 nan 8.300 nan 0.000 0.563 53 A N 0.044 122.902 122.820 0.063 0.000 2.590 53 A HA 0.518 4.838 4.320 0.000 0.000 0.296 53 A C 0.022 177.780 177.584 0.290 0.000 1.050 53 A CA -0.466 51.749 52.037 0.297 0.000 0.697 53 A CB -0.087 19.271 19.000 0.597 0.000 1.277 53 A HN 0.243 nan 8.150 nan 0.000 0.411 54 T N -0.110 114.539 114.554 0.159 0.000 2.698 54 T HA 0.673 5.024 4.350 0.000 0.000 0.295 54 T C 1.023 175.703 174.700 -0.033 0.000 1.007 54 T CA 0.716 62.853 62.100 0.062 0.000 0.980 54 T CB 0.604 69.484 68.868 0.021 0.000 1.036 54 T HN 2.742 nan 8.240 nan 0.000 0.526 55 G N 0.050 108.798 108.800 -0.087 0.000 2.795 55 G HA2 -0.141 3.819 3.960 0.000 0.000 0.664 55 G HA3 -0.141 3.819 3.960 0.000 0.000 0.664 55 G C -0.568 174.181 174.900 -0.253 0.000 1.381 55 G CA -0.218 44.764 45.100 -0.196 0.000 0.853 55 G HN 0.985 nan 8.290 nan 0.000 0.545 56 K N -0.412 119.833 120.400 -0.258 0.000 2.322 56 K HA 0.456 4.776 4.320 0.000 0.000 0.283 56 K C -0.500 175.940 176.600 -0.266 0.000 1.042 56 K CA -0.477 55.710 56.287 -0.167 0.000 0.958 56 K CB 0.419 32.849 32.500 -0.116 0.000 0.984 56 K HN 0.450 nan 8.250 nan 0.000 0.473 57 W N 3.020 124.378 121.300 0.097 0.000 2.689 57 W HA 0.418 5.078 4.660 0.000 0.000 0.340 57 W C -0.986 175.627 176.519 0.156 0.000 1.060 57 W CA -1.014 56.451 57.345 0.201 0.000 1.218 57 W CB 1.842 31.536 29.460 0.390 0.000 1.410 57 W HN 0.101 nan 8.180 nan 0.000 0.528 58 V N 2.704 122.857 119.914 0.398 0.000 2.357 58 V HA 0.542 4.662 4.120 0.000 0.000 0.284 58 V C 0.362 176.434 176.094 -0.037 0.000 1.018 58 V CA -0.840 61.536 62.300 0.126 0.000 0.841 58 V CB 0.948 32.791 31.823 0.033 0.000 0.991 58 V HN 0.693 nan 8.190 nan 0.000 0.437 59 G N 4.183 112.819 108.800 -0.274 0.000 2.338 59 G HA2 0.511 4.471 3.960 0.000 0.000 0.295 59 G HA3 0.511 4.471 3.960 0.000 0.000 0.295 59 G C -0.645 173.795 174.900 -0.768 0.000 1.132 59 G CA -0.151 44.412 45.100 -0.896 0.000 0.922 59 G HN 0.522 nan 8.290 nan 0.000 0.427 60 V N 4.371 123.941 119.914 -0.573 0.000 2.555 60 V HA 0.361 4.481 4.120 0.000 0.000 0.302 60 V C 0.168 176.138 176.094 -0.205 0.000 1.038 60 V CA -0.723 61.374 62.300 -0.338 0.000 0.887 60 V CB 1.894 33.623 31.823 -0.157 0.000 0.991 60 V HN 0.622 nan 8.190 nan 0.000 0.434 61 I N 5.757 126.257 120.570 -0.116 0.000 2.287 61 I HA 0.294 4.464 4.170 0.000 0.000 0.290 61 I C -0.082 176.084 176.117 0.082 0.000 1.069 61 I CA -0.188 61.168 61.300 0.093 0.000 1.237 61 I CB 0.596 38.678 38.000 0.136 0.000 1.418 61 I HN 0.373 nan 8.210 nan 0.000 0.481 62 L N 5.439 126.732 121.223 0.116 0.000 2.439 62 L HA 0.106 4.446 4.340 0.000 0.000 0.269 62 L C 1.209 178.206 176.870 0.212 0.000 1.179 62 L CA -0.255 54.649 54.840 0.107 0.000 0.828 62 L CB 0.579 42.647 42.059 0.016 0.000 1.106 62 L HN 0.525 nan 8.230 nan 0.000 0.467 63 D N 0.605 121.100 120.400 0.157 0.000 2.178 63 D HA -0.070 4.570 4.640 0.000 0.000 0.202 63 D C 0.396 176.852 176.300 0.259 0.000 0.974 63 D CA 1.238 55.335 54.000 0.161 0.000 0.841 63 D CB 0.296 41.169 40.800 0.121 0.000 0.953 63 D HN 0.565 nan 8.370 nan 0.000 0.478 64 E N -0.478 119.829 120.200 0.177 0.000 2.235 64 E HA 0.597 4.947 4.350 0.000 0.000 0.265 64 E C -0.586 175.845 176.600 -0.281 0.000 0.940 64 E CA -0.880 55.558 56.400 0.063 0.000 0.819 64 E CB 1.645 31.349 29.700 0.006 0.000 1.206 64 E HN -0.152 nan 8.360 nan 0.000 0.409 65 A N 2.140 124.669 122.820 -0.484 0.000 3.004 65 A HA 0.005 4.325 4.320 0.000 0.000 0.252 65 A C 0.372 177.736 177.584 -0.367 0.000 1.802 65 A CA 0.144 51.769 52.037 -0.687 0.000 1.424 65 A CB -0.468 18.252 19.000 -0.467 0.000 1.005 65 A HN 0.287 nan 8.150 nan 0.000 0.631 66 K N 0.528 120.706 120.400 -0.370 0.000 2.498 66 K HA 0.193 4.513 4.320 0.000 0.000 0.207 66 K C 0.782 177.232 176.600 -0.249 0.000 1.033 66 K CA 0.452 56.521 56.287 -0.364 0.000 1.138 66 K CB 0.907 32.905 32.500 -0.836 0.000 0.860 66 K HN 0.565 nan 8.250 nan 0.000 0.490 67 G N 0.162 108.852 108.800 -0.184 0.000 3.107 67 G HA2 0.320 4.280 3.960 0.000 0.000 0.232 67 G HA3 0.320 4.280 3.960 0.000 0.000 0.232 67 G C 0.209 175.072 174.900 -0.062 0.000 1.339 67 G CA -0.329 44.718 45.100 -0.087 0.000 1.033 67 G HN -0.031 nan 8.290 nan 0.000 0.567 68 K N -0.670 119.716 120.400 -0.024 0.000 2.440 68 K HA 0.190 4.510 4.320 0.000 0.000 0.207 68 K C -0.021 176.558 176.600 -0.036 0.000 1.112 68 K CA 0.109 56.374 56.287 -0.036 0.000 1.036 68 K CB 0.579 33.052 32.500 -0.045 0.000 0.935 68 K HN 0.615 nan 8.250 nan 0.000 0.564 69 N N -0.609 118.086 118.700 -0.007 0.000 3.526 69 N HA 0.016 4.756 4.740 0.000 0.000 0.328 69 N C -1.300 174.187 175.510 -0.038 0.000 1.601 69 N CA -0.589 52.448 53.050 -0.022 0.000 0.834 69 N CB 0.305 38.793 38.487 0.002 0.000 1.983 69 N HN -0.167 nan 8.380 nan 0.000 0.579 70 D N -2.730 117.603 120.400 -0.112 0.000 2.692 70 D HA 0.296 4.936 4.640 0.000 0.000 0.290 70 D C 0.848 176.862 176.300 -0.476 0.000 1.455 70 D CA 0.268 54.151 54.000 -0.195 0.000 0.796 70 D CB -0.259 40.472 40.800 -0.115 0.000 1.131 70 D HN 1.100 nan 8.370 nan 0.000 0.467 71 G N 0.015 108.374 108.800 -0.736 0.000 2.279 71 G HA2 -0.226 3.734 3.960 0.000 0.000 0.223 71 G HA3 -0.226 3.734 3.960 0.000 0.000 0.223 71 G C 0.313 175.084 174.900 -0.214 0.000 1.015 71 G CA 0.225 44.510 45.100 -1.360 0.000 0.621 71 G HN 0.453 nan 8.290 nan 0.000 0.506 72 T N 1.412 115.898 114.554 -0.113 0.000 2.758 72 T HA 0.617 4.967 4.350 0.000 0.000 0.285 72 T C -0.274 174.440 174.700 0.023 0.000 0.981 72 T CA -0.239 61.874 62.100 0.022 0.000 0.965 72 T CB 2.467 71.306 68.868 -0.047 0.000 0.927 72 T HN 0.585 nan 8.240 nan 0.000 0.448 73 V N 4.354 124.318 119.914 0.084 0.000 2.540 73 V HA 0.339 4.459 4.120 0.000 0.000 0.302 73 V C 0.317 176.418 176.094 0.012 0.000 1.035 73 V CA -0.999 61.236 62.300 -0.108 0.000 0.873 73 V CB 1.568 33.034 31.823 -0.596 0.000 0.992 73 V HN 1.010 nan 8.190 nan 0.000 0.428 74 Q N 3.207 122.975 119.800 -0.053 0.000 2.411 74 Q HA -0.302 4.038 4.340 0.000 0.000 0.305 74 Q C 1.286 177.299 176.000 0.022 0.000 1.273 74 Q CA 0.923 56.723 55.803 -0.005 0.000 0.895 74 Q CB -1.442 27.313 28.738 0.029 0.000 1.198 74 Q HN 1.597 nan 8.270 nan 0.000 0.470 75 G N -0.297 108.504 108.800 0.001 0.000 2.268 75 G HA2 -0.381 3.579 3.960 0.000 0.000 0.240 75 G HA3 -0.381 3.579 3.960 0.000 0.000 0.240 75 G C 0.136 175.017 174.900 -0.031 0.000 1.010 75 G CA 0.263 45.354 45.100 -0.014 0.000 0.618 75 G HN 0.409 nan 8.290 nan 0.000 0.516 76 R N 1.428 121.918 120.500 -0.018 0.000 2.229 76 R HA 0.583 4.923 4.340 0.000 0.000 0.328 76 R C 0.289 176.468 176.300 -0.202 0.000 1.009 76 R CA -0.565 55.445 56.100 -0.151 0.000 0.864 76 R CB 0.631 30.796 30.300 -0.223 0.000 1.085 76 R HN 0.248 nan 8.270 nan 0.000 0.453 77 K N 4.447 124.704 120.400 -0.238 0.000 2.297 77 K HA 0.069 4.389 4.320 0.000 0.000 0.286 77 K C -0.616 175.809 176.600 -0.293 0.000 1.053 77 K CA -0.087 56.108 56.287 -0.154 0.000 0.940 77 K CB 0.539 32.974 32.500 -0.107 0.000 1.019 77 K HN 0.712 nan 8.250 nan 0.000 0.475 78 Y N 3.943 124.241 120.300 -0.004 0.000 2.535 78 Y HA 0.147 4.697 4.550 0.000 0.000 0.264 78 Y C 0.197 176.152 175.900 0.092 0.000 1.087 78 Y CA -0.147 57.890 58.100 -0.105 0.000 1.285 78 Y CB 0.504 38.938 38.460 -0.042 0.000 1.200 78 Y HN 0.644 nan 8.280 nan 0.000 0.514 79 F N -3.382 116.633 119.950 0.110 0.000 3.169 79 F HA 0.731 5.258 4.527 0.000 0.000 0.325 79 F C -1.222 174.616 175.800 0.063 0.000 1.175 79 F CA -1.228 56.819 58.000 0.078 0.000 0.887 79 F CB 1.351 40.400 39.000 0.082 0.000 1.457 79 F HN -0.478 nan 8.300 nan 0.000 0.496 80 T N 1.470 116.027 114.554 0.004 0.000 2.879 80 T HA 0.640 4.990 4.350 0.000 0.000 0.290 80 T C -0.917 173.767 174.700 -0.028 0.000 0.993 80 T CA -0.274 61.766 62.100 -0.101 0.000 0.975 80 T CB 0.845 69.719 68.868 0.010 0.000 0.981 80 T HN 1.165 nan 8.240 nan 0.000 0.439 81 C N 1.479 120.703 119.300 -0.126 0.000 3.254 81 C HA 0.725 5.185 4.460 0.000 0.000 0.374 81 C C -1.429 173.542 174.990 -0.031 0.000 1.710 81 C CA -1.049 57.962 59.018 -0.013 0.000 1.149 81 C CB 0.662 28.471 27.740 0.115 0.000 2.019 81 C HN 0.622 nan 8.230 nan 0.000 0.427 82 D N 1.966 122.370 120.400 0.006 0.000 2.304 82 D HA 0.332 4.972 4.640 0.000 0.000 0.247 82 D C -0.013 176.359 176.300 0.121 0.000 1.089 82 D CA 0.166 54.196 54.000 0.051 0.000 0.910 82 D CB 0.622 41.446 40.800 0.040 0.000 1.199 82 D HN 0.750 nan 8.370 nan 0.000 0.426 83 E N 0.299 120.541 120.200 0.069 0.000 2.417 83 E HA 0.238 4.588 4.350 0.000 0.000 0.261 83 E C 0.748 177.371 176.600 0.040 0.000 1.000 83 E CA 0.051 56.470 56.400 0.032 0.000 0.919 83 E CB 0.453 30.153 29.700 0.001 0.000 0.955 83 E HN 0.688 nan 8.360 nan 0.000 0.455 84 G N 3.538 112.329 108.800 -0.015 0.000 2.232 84 G HA2 -0.264 3.696 3.960 0.000 0.000 0.226 84 G HA3 -0.264 3.696 3.960 0.000 0.000 0.226 84 G C 0.773 175.552 174.900 -0.202 0.000 0.996 84 G CA 0.190 45.219 45.100 -0.118 0.000 0.626 84 G HN 0.725 nan 8.290 nan 0.000 0.509 85 H N 0.864 119.931 119.070 -0.006 0.000 2.582 85 H HA 0.284 4.840 4.556 0.000 0.000 0.269 85 H C 1.889 177.255 175.328 0.065 0.000 0.962 85 H CA 0.788 56.844 56.048 0.013 0.000 1.230 85 H CB 0.594 30.372 29.762 0.027 0.000 1.445 85 H HN 0.484 nan 8.280 nan 0.000 0.528 86 G N 1.212 110.126 108.800 0.190 0.000 2.390 86 G HA2 0.462 4.422 3.960 0.000 0.000 0.270 86 G HA3 0.462 4.422 3.960 0.000 0.000 0.270 86 G C -0.578 174.437 174.900 0.192 0.000 1.211 86 G CA -0.213 45.067 45.100 0.301 0.000 0.842 86 G HN 0.195 nan 8.290 nan 0.000 0.519 87 I N 0.742 121.412 120.570 0.166 0.000 2.775 87 I HA 0.468 4.638 4.170 0.000 0.000 0.295 87 I C -1.440 174.682 176.117 0.009 0.000 1.287 87 I CA -1.049 60.314 61.300 0.105 0.000 1.029 87 I CB 2.230 40.261 38.000 0.053 0.000 1.282 87 I HN 0.403 nan 8.210 nan 0.000 0.426 88 F N 6.554 126.491 119.950 -0.021 0.000 2.444 88 F HA 0.635 5.162 4.527 0.000 0.000 0.342 88 F C 0.046 175.946 175.800 0.166 0.000 1.121 88 F CA -0.621 57.394 58.000 0.025 0.000 0.997 88 F CB 1.896 40.760 39.000 -0.227 0.000 1.130 88 F HN 0.180 nan 8.300 nan 0.000 0.454 89 V N 0.542 120.744 119.914 0.480 0.000 3.130 89 V HA 0.677 4.797 4.120 0.000 0.000 0.310 89 V C -0.461 175.903 176.094 0.449 0.000 1.158 89 V CA -1.358 61.224 62.300 0.470 0.000 1.029 89 V CB 1.769 33.722 31.823 0.216 0.000 1.057 89 V HN 0.565 nan 8.190 nan 0.000 0.436 90 R N 1.875 122.507 120.500 0.220 0.000 2.641 90 R HA 0.200 4.540 4.340 0.000 0.000 0.269 90 R C 1.605 177.911 176.300 0.010 0.000 1.074 90 R CA 0.394 56.478 56.100 -0.028 0.000 1.133 90 R CB 0.558 30.787 30.300 -0.118 0.000 1.029 90 R HN 1.047 nan 8.270 nan 0.000 0.488 91 Q N 0.462 120.241 119.800 -0.035 0.000 2.364 91 Q HA -0.132 4.208 4.340 0.000 0.000 0.209 91 Q C 0.994 176.975 176.000 -0.032 0.000 0.977 91 Q CA 1.857 57.641 55.803 -0.031 0.000 0.885 91 Q CB -0.006 28.703 28.738 -0.048 0.000 0.941 91 Q HN 0.624 nan 8.270 nan 0.000 0.464 92 S N 0.106 115.786 115.700 -0.034 0.000 2.453 92 S HA -0.072 4.398 4.470 0.000 0.000 0.231 92 S C 1.820 176.413 174.600 -0.012 0.000 1.005 92 S CA 0.502 58.686 58.200 -0.027 0.000 0.949 92 S CB 0.047 63.229 63.200 -0.031 0.000 0.774 92 S HN 0.311 nan 8.310 nan 0.000 0.510 93 Q N 1.090 120.892 119.800 0.003 0.000 2.378 93 Q HA 0.311 4.652 4.340 0.000 0.000 0.205 93 Q C 0.985 176.986 176.000 0.002 0.000 0.954 93 Q CA 0.479 56.293 55.803 0.017 0.000 0.901 93 Q CB -0.137 28.632 28.738 0.052 0.000 0.981 93 Q HN 0.849 nan 8.270 nan 0.000 0.483 94 I N -1.480 119.080 120.570 -0.017 0.000 2.846 94 I HA 0.464 4.634 4.170 0.000 0.000 0.307 94 I C -0.481 175.594 176.117 -0.070 0.000 1.053 94 I CA -1.277 59.993 61.300 -0.049 0.000 1.050 94 I CB 1.984 39.948 38.000 -0.059 0.000 1.239 94 I HN -0.184 nan 8.210 nan 0.000 0.439 95 Q N 3.202 122.935 119.800 -0.112 0.000 2.484 95 Q HA 0.651 4.991 4.340 0.000 0.000 0.285 95 Q C -1.217 174.658 176.000 -0.208 0.000 1.097 95 Q CA -0.849 54.885 55.803 -0.114 0.000 0.802 95 Q CB 2.621 31.317 28.738 -0.070 0.000 1.444 95 Q HN 0.594 nan 8.270 nan 0.000 0.429 96 V N 0.668 120.491 119.914 -0.151 0.000 3.851 96 V HA 0.373 4.493 4.120 0.000 0.000 0.268 96 V C -0.414 175.549 176.094 -0.218 0.000 0.933 96 V CA -0.135 62.060 62.300 -0.176 0.000 0.934 96 V CB 0.579 32.370 31.823 -0.053 0.000 1.231 96 V HN 0.747 nan 8.190 nan 0.000 0.412 97 F N 0.000 119.949 119.950 -0.002 0.000 0.000 97 F HA 0.000 4.527 4.527 0.000 0.000 0.000 97 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 97 F CB 0.000 39.001 39.000 0.002 0.000 0.000 97 F HN 0.000 nan 8.300 nan 0.000 0.000