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 3cc2_1_X DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.713 176.600 0.188 0.000 1.382 7 E CA 0.000 56.538 56.400 0.230 0.000 0.976 7 E CB 0.000 29.795 29.700 0.158 0.000 0.812 8 R N 0.899 121.539 120.500 0.234 0.000 2.741 8 R HA 0.554 4.894 4.340 0.000 0.000 0.276 8 R C -1.878 174.527 176.300 0.176 0.000 1.028 8 R CA -0.868 55.330 56.100 0.164 0.000 0.865 8 R CB 0.967 31.331 30.300 0.106 0.000 1.268 8 R HN 0.162 nan 8.270 nan 0.000 0.475 9 V N 1.773 121.753 119.914 0.111 0.000 2.394 9 V HA 0.531 4.651 4.120 0.000 0.000 0.282 9 V C -0.490 175.657 176.094 0.088 0.000 1.031 9 V CA -0.490 61.864 62.300 0.089 0.000 0.881 9 V CB 1.458 33.312 31.823 0.052 0.000 0.982 9 V HN 0.504 nan 8.190 nan 0.000 0.451 10 V N 3.441 123.413 119.914 0.098 0.000 2.789 10 V HA 0.475 4.595 4.120 0.000 0.000 0.311 10 V C -0.039 176.069 176.094 0.022 0.000 1.073 10 V CA -0.554 61.795 62.300 0.083 0.000 0.921 10 V CB 2.683 34.617 31.823 0.186 0.000 1.009 10 V HN 0.860 nan 8.190 nan 0.000 0.426 11 T N 5.818 120.364 114.554 -0.014 0.000 2.753 11 T HA 0.515 4.865 4.350 0.000 0.000 0.297 11 T C -0.227 174.382 174.700 -0.153 0.000 0.981 11 T CA -0.215 61.850 62.100 -0.058 0.000 0.956 11 T CB 0.214 69.060 68.868 -0.037 0.000 0.936 11 T HN 0.327 nan 8.240 nan 0.000 0.463 12 I N 6.499 126.931 120.570 -0.229 0.000 2.325 12 I HA 0.307 4.477 4.170 0.000 0.000 0.291 12 I C -2.119 173.861 176.117 -0.227 0.000 1.019 12 I CA -3.527 57.518 61.300 -0.425 0.000 1.302 12 I CB 0.590 38.349 38.000 -0.402 0.000 1.401 12 I HN 0.292 nan 8.210 nan 0.000 0.485 13 P HA 0.287 nan 4.420 nan 0.000 0.286 13 P C -0.161 177.104 177.300 -0.059 0.000 1.269 13 P CA -0.301 62.755 63.100 -0.073 0.000 0.787 13 P CB 1.635 33.324 31.700 -0.017 0.000 0.920 14 L N 3.585 124.778 121.223 -0.049 0.000 3.066 14 L HA 0.270 4.610 4.340 0.000 0.000 0.265 14 L C 2.212 179.062 176.870 -0.032 0.000 1.232 14 L CA -0.272 54.542 54.840 -0.043 0.000 1.031 14 L CB -0.290 41.736 42.059 -0.055 0.000 1.379 14 L HN 0.316 nan 8.230 nan 0.000 0.563 15 R N -1.365 119.123 120.500 -0.021 0.000 2.189 15 R HA -0.099 4.241 4.340 0.000 0.000 0.223 15 R C 0.614 176.906 176.300 -0.013 0.000 1.092 15 R CA 1.148 57.238 56.100 -0.016 0.000 0.989 15 R CB -0.328 29.967 30.300 -0.008 0.000 0.876 15 R HN 0.160 nan 8.270 nan 0.000 0.457 16 D N 1.312 121.707 120.400 -0.008 0.000 2.347 16 D HA 0.030 4.670 4.640 0.000 0.000 0.215 16 D C 1.608 177.897 176.300 -0.018 0.000 0.976 16 D CA 1.059 55.056 54.000 -0.005 0.000 0.884 16 D CB 0.231 41.036 40.800 0.009 0.000 0.915 16 D HN 0.447 nan 8.370 nan 0.000 0.526 17 A N 0.546 123.348 122.820 -0.031 0.000 2.119 17 A HA -0.094 4.226 4.320 0.000 0.000 0.217 17 A C 2.028 179.582 177.584 -0.050 0.000 1.153 17 A CA 0.479 52.486 52.037 -0.049 0.000 0.692 17 A CB -0.226 18.732 19.000 -0.069 0.000 0.799 17 A HN 0.100 nan 8.150 nan 0.000 0.458 18 R N -0.334 120.143 120.500 -0.037 0.000 2.237 18 R HA -0.009 4.331 4.340 0.000 0.000 0.219 18 R C 2.172 178.458 176.300 -0.024 0.000 1.080 18 R CA 0.867 56.949 56.100 -0.031 0.000 0.995 18 R CB -0.328 29.958 30.300 -0.023 0.000 0.875 18 R HN 0.492 nan 8.270 nan 0.000 0.462 19 A N 1.114 123.921 122.820 -0.022 0.000 2.014 19 A HA -0.106 4.214 4.320 0.000 0.000 0.218 19 A C 1.000 178.573 177.584 -0.019 0.000 1.163 19 A CA 0.515 52.543 52.037 -0.015 0.000 0.652 19 A CB -0.042 18.951 19.000 -0.011 0.000 0.808 19 A HN 0.190 nan 8.150 nan 0.000 0.449 20 E N 0.806 120.986 120.200 -0.033 0.000 2.349 20 E HA 0.341 4.691 4.350 0.000 0.000 0.265 20 E C -2.506 174.064 176.600 -0.049 0.000 1.064 20 E CA -2.594 53.779 56.400 -0.046 0.000 0.886 20 E CB 0.530 30.189 29.700 -0.069 0.000 1.036 20 E HN 0.135 nan 8.360 nan 0.000 0.413 21 P HA -0.048 nan 4.420 nan 0.000 0.264 21 P C -0.134 177.138 177.300 -0.045 0.000 1.183 21 P CA 0.030 63.128 63.100 -0.003 0.000 0.763 21 P CB 0.596 32.336 31.700 0.066 0.000 0.807 22 N N 2.206 120.923 118.700 0.029 0.000 2.096 22 N HA -0.214 4.526 4.740 0.000 0.000 0.195 22 N C 1.596 177.103 175.510 -0.004 0.000 1.017 22 N CA 1.526 54.582 53.050 0.009 0.000 0.870 22 N CB -0.906 37.601 38.487 0.033 0.000 1.024 22 N HN 0.667 nan 8.380 nan 0.000 0.434 23 H N -0.317 118.726 119.070 -0.045 0.000 2.563 23 H HA 0.155 4.711 4.556 0.000 0.000 0.272 23 H C 0.119 175.408 175.328 -0.065 0.000 1.005 23 H CA 0.644 56.665 56.048 -0.046 0.000 1.171 23 H CB -0.039 29.711 29.762 -0.020 0.000 1.351 23 H HN 0.184 nan 8.280 nan 0.000 0.602 24 K N 0.581 120.700 120.400 -0.469 0.000 2.592 24 K HA 0.256 4.576 4.320 0.000 0.000 0.203 24 K C 1.489 177.916 176.600 -0.288 0.000 1.070 24 K CA -0.327 55.722 56.287 -0.396 0.000 1.062 24 K CB 0.980 33.206 32.500 -0.458 0.000 0.814 24 K HN 0.039 nan 8.250 nan 0.000 0.502 25 R N 1.028 121.371 120.500 -0.262 0.000 2.080 25 R HA -0.149 4.191 4.340 0.000 0.000 0.236 25 R C 2.294 178.414 176.300 -0.300 0.000 1.137 25 R CA 1.843 57.805 56.100 -0.230 0.000 0.943 25 R CB -0.507 29.677 30.300 -0.192 0.000 0.846 25 R HN 0.225 nan 8.270 nan 0.000 0.431 26 A N 1.834 124.356 122.820 -0.498 0.000 1.915 26 A HA -0.293 4.027 4.320 0.000 0.000 0.220 26 A C 1.579 178.891 177.584 -0.454 0.000 1.198 26 A CA 2.392 53.974 52.037 -0.759 0.000 0.647 26 A CB -0.724 17.212 19.000 -1.775 0.000 0.825 26 A HN 0.315 nan 8.150 nan 0.000 0.456 27 D N -0.875 119.345 120.400 -0.300 0.000 2.097 27 D HA -0.121 4.519 4.640 0.000 0.000 0.195 27 D C 1.962 178.239 176.300 -0.037 0.000 0.989 27 D CA 1.681 55.666 54.000 -0.026 0.000 0.827 27 D CB -0.184 40.619 40.800 0.006 0.000 0.966 27 D HN 0.391 nan 8.370 nan 0.000 0.456 28 K N 0.794 121.141 120.400 -0.089 0.000 2.097 28 K HA 0.047 4.367 4.320 0.000 0.000 0.205 28 K C 1.803 178.373 176.600 -0.050 0.000 1.050 28 K CA 1.221 57.472 56.287 -0.060 0.000 0.938 28 K CB -0.556 31.899 32.500 -0.074 0.000 0.718 28 K HN 0.072 nan 8.250 nan 0.000 0.442 29 A N 0.264 123.034 122.820 -0.083 0.000 1.883 29 A HA -0.185 4.135 4.320 0.000 0.000 0.217 29 A C 2.166 179.735 177.584 -0.024 0.000 1.186 29 A CA 2.049 54.045 52.037 -0.067 0.000 0.624 29 A CB -0.587 18.346 19.000 -0.111 0.000 0.822 29 A HN 0.377 nan 8.150 nan 0.000 0.444 30 M N -0.318 119.281 119.600 -0.001 0.000 2.267 30 M HA -0.039 4.441 4.480 0.000 0.000 0.263 30 M C 1.685 178.009 176.300 0.041 0.000 1.063 30 M CA 1.286 56.618 55.300 0.053 0.000 1.090 30 M CB -0.574 32.105 32.600 0.133 0.000 1.392 30 M HN 0.470 nan 8.290 nan 0.000 0.422 31 I N -1.690 118.896 120.570 0.028 0.000 2.480 31 I HA -0.229 3.941 4.170 0.000 0.000 0.251 31 I C 1.924 178.061 176.117 0.033 0.000 1.124 31 I CA 0.626 61.943 61.300 0.028 0.000 1.444 31 I CB -0.319 37.693 38.000 0.019 0.000 1.098 31 I HN 0.202 nan 8.210 nan 0.000 0.428 32 L N 0.638 121.877 121.223 0.027 0.000 2.042 32 L HA -0.228 4.112 4.340 0.000 0.000 0.210 32 L C 2.528 179.442 176.870 0.073 0.000 1.076 32 L CA 1.573 56.439 54.840 0.045 0.000 0.749 32 L CB -0.430 41.641 42.059 0.020 0.000 0.893 32 L HN 0.216 nan 8.230 nan 0.000 0.432 33 I N -0.538 120.057 120.570 0.042 0.000 2.226 33 I HA -0.322 3.848 4.170 0.000 0.000 0.245 33 I C 2.855 179.020 176.117 0.080 0.000 1.100 33 I CA 1.288 62.613 61.300 0.043 0.000 1.374 33 I CB -0.347 37.661 38.000 0.013 0.000 1.057 33 I HN 0.261 nan 8.210 nan 0.000 0.413 34 R N 1.249 121.783 120.500 0.057 0.000 2.075 34 R HA -0.171 4.169 4.340 0.000 0.000 0.232 34 R C 2.054 178.394 176.300 0.066 0.000 1.126 34 R CA 1.556 57.682 56.100 0.044 0.000 0.963 34 R CB -0.089 30.227 30.300 0.026 0.000 0.858 34 R HN 0.399 nan 8.270 nan 0.000 0.435 35 E N -0.763 119.485 120.200 0.080 0.000 2.150 35 E HA -0.215 4.135 4.350 0.000 0.000 0.193 35 E C 1.917 178.588 176.600 0.119 0.000 0.985 35 E CA 0.831 57.277 56.400 0.076 0.000 0.814 35 E CB -0.193 29.544 29.700 0.063 0.000 0.752 35 E HN 0.478 nan 8.360 nan 0.000 0.466 36 H N 1.063 120.187 119.070 0.091 0.000 2.326 36 H HA -0.034 4.522 4.556 0.000 0.000 0.301 36 H C 2.170 177.660 175.328 0.271 0.000 1.081 36 H CA 1.155 57.320 56.048 0.195 0.000 1.334 36 H CB 0.071 29.938 29.762 0.174 0.000 1.385 36 H HN 0.117 nan 8.280 nan 0.000 0.504 37 L N 0.254 121.668 121.223 0.318 0.000 2.093 37 L HA -0.121 4.220 4.340 0.000 0.000 0.208 37 L C 3.100 180.093 176.870 0.205 0.000 1.085 37 L CA 0.937 55.922 54.840 0.243 0.000 0.755 37 L CB -0.512 41.536 42.059 -0.018 0.000 0.904 37 L HN 0.245 nan 8.230 nan 0.000 0.435 38 A N 0.251 123.133 122.820 0.103 0.000 1.877 38 A HA -0.249 4.071 4.320 0.000 0.000 0.216 38 A C 2.436 180.051 177.584 0.052 0.000 1.186 38 A CA 2.037 54.111 52.037 0.061 0.000 0.620 38 A CB -0.432 18.582 19.000 0.023 0.000 0.822 38 A HN 0.352 nan 8.150 nan 0.000 0.443 39 K N -1.227 119.164 120.400 -0.014 0.000 1.984 39 K HA -0.186 4.134 4.320 0.000 0.000 0.209 39 K C 1.866 178.352 176.600 -0.190 0.000 1.046 39 K CA 1.447 57.642 56.287 -0.154 0.000 0.934 39 K CB -0.410 31.903 32.500 -0.311 0.000 0.717 39 K HN 0.612 nan 8.250 nan 0.000 0.438 40 H N -1.236 117.819 119.070 -0.024 0.000 2.521 40 H HA -0.071 4.485 4.556 0.000 0.000 0.286 40 H C 0.849 176.113 175.328 -0.107 0.000 1.034 40 H CA 0.976 56.982 56.048 -0.070 0.000 1.278 40 H CB 0.154 29.848 29.762 -0.113 0.000 1.386 40 H HN 0.221 nan 8.280 nan 0.000 0.567 41 F N -0.075 119.897 119.950 0.037 0.000 2.661 41 F HA 0.162 4.689 4.527 0.000 0.000 0.306 41 F C 0.825 176.620 175.800 -0.008 0.000 1.094 41 F CA -0.181 57.833 58.000 0.023 0.000 1.254 41 F CB 0.533 39.547 39.000 0.025 0.000 1.040 41 F HN -0.251 nan 8.300 nan 0.000 0.562 42 S N 0.676 116.433 115.700 0.096 0.000 3.628 42 S HA -0.107 4.363 4.470 0.000 0.000 0.373 42 S C -0.207 174.421 174.600 0.046 0.000 0.968 42 S CA 0.333 58.555 58.200 0.036 0.000 1.215 42 S CB -1.826 61.379 63.200 0.009 0.000 0.912 42 S HN 0.085 nan 8.310 nan 0.000 0.495 43 V N -0.153 119.792 119.914 0.052 0.000 3.160 43 V HA 0.512 4.631 4.120 0.000 0.000 0.310 43 V C -0.012 176.085 176.094 0.005 0.000 1.181 43 V CA -1.252 61.062 62.300 0.023 0.000 1.047 43 V CB 2.018 33.851 31.823 0.017 0.000 1.068 43 V HN 0.264 nan 8.190 nan 0.000 0.441 44 D N 0.564 120.959 120.400 -0.008 0.000 2.341 44 D HA 0.268 4.908 4.640 0.000 0.000 0.245 44 D C 1.116 177.407 176.300 -0.015 0.000 1.106 44 D CA -0.139 53.854 54.000 -0.011 0.000 0.905 44 D CB 1.092 41.884 40.800 -0.014 0.000 1.202 44 D HN 0.624 nan 8.370 nan 0.000 0.426 45 E N 0.734 120.928 120.200 -0.009 0.000 2.209 45 E HA -0.189 4.161 4.350 0.000 0.000 0.196 45 E C 0.527 177.118 176.600 -0.015 0.000 0.993 45 E CA 1.046 57.441 56.400 -0.008 0.000 0.819 45 E CB -0.001 29.699 29.700 -0.000 0.000 0.745 45 E HN 0.499 nan 8.360 nan 0.000 0.477 46 D N 1.041 121.431 120.400 -0.017 0.000 2.224 46 D HA -0.084 4.556 4.640 0.000 0.000 0.205 46 D C 1.691 177.973 176.300 -0.031 0.000 0.965 46 D CA 1.134 55.122 54.000 -0.019 0.000 0.852 46 D CB 0.015 40.806 40.800 -0.016 0.000 0.947 46 D HN 0.191 nan 8.370 nan 0.000 0.494 47 A N 0.408 123.203 122.820 -0.040 0.000 2.218 47 A HA 0.143 4.463 4.320 0.000 0.000 0.209 47 A C 0.784 178.316 177.584 -0.087 0.000 1.168 47 A CA -0.032 51.967 52.037 -0.063 0.000 0.804 47 A CB 0.129 19.088 19.000 -0.067 0.000 0.834 47 A HN 0.071 nan 8.150 nan 0.000 0.482 48 V N 1.413 121.284 119.914 -0.072 0.000 2.455 48 V HA 0.271 4.391 4.120 0.000 0.000 0.273 48 V C 0.440 176.489 176.094 -0.074 0.000 1.045 48 V CA -0.351 61.895 62.300 -0.090 0.000 0.976 48 V CB 0.649 32.430 31.823 -0.070 0.000 0.993 48 V HN 0.592 nan 8.190 nan 0.000 0.475 49 R N 6.041 126.487 120.500 -0.089 0.000 2.295 49 R HA 0.626 4.966 4.340 0.000 0.000 0.324 49 R C -1.362 174.906 176.300 -0.053 0.000 0.968 49 R CA -0.574 55.489 56.100 -0.061 0.000 0.837 49 R CB 0.901 31.167 30.300 -0.056 0.000 1.133 49 R HN 0.691 nan 8.270 nan 0.000 0.450 50 L N 3.777 124.981 121.223 -0.032 0.000 2.272 50 L HA 0.311 4.651 4.340 0.000 0.000 0.289 50 L C -0.195 176.668 176.870 -0.013 0.000 1.032 50 L CA -0.968 53.859 54.840 -0.022 0.000 0.810 50 L CB 1.547 43.603 42.059 -0.005 0.000 1.205 50 L HN 0.746 nan 8.230 nan 0.000 0.422 51 D N 4.735 125.128 120.400 -0.011 0.000 2.389 51 D HA 0.105 4.745 4.640 0.000 0.000 0.247 51 D C -1.582 174.718 176.300 -0.001 0.000 1.128 51 D CA -1.209 52.788 54.000 -0.005 0.000 0.884 51 D CB 1.414 42.214 40.800 -0.001 0.000 1.194 51 D HN 0.233 nan 8.370 nan 0.000 0.441 52 P HA -0.232 nan 4.420 nan 0.000 0.219 52 P C 1.057 178.359 177.300 0.003 0.000 1.145 52 P CA 1.357 64.451 63.100 -0.010 0.000 0.813 52 P CB 0.006 31.694 31.700 -0.021 0.000 0.771 53 S N -1.065 114.640 115.700 0.007 0.000 2.370 53 S HA -0.187 4.283 4.470 0.000 0.000 0.226 53 S C 1.902 176.519 174.600 0.028 0.000 1.033 53 S CA 1.246 59.455 58.200 0.015 0.000 1.011 53 S CB -1.610 61.596 63.200 0.012 0.000 0.852 53 S HN 0.117 nan 8.310 nan 0.000 0.457 54 I N 2.631 123.217 120.570 0.027 0.000 2.226 54 I HA -0.187 3.983 4.170 0.000 0.000 0.245 54 I C 2.810 178.975 176.117 0.079 0.000 1.100 54 I CA 1.605 62.928 61.300 0.039 0.000 1.374 54 I CB -0.664 37.351 38.000 0.026 0.000 1.057 54 I HN 0.352 nan 8.210 nan 0.000 0.413 55 N N 1.221 119.971 118.700 0.084 0.000 2.069 55 N HA -0.232 4.508 4.740 0.000 0.000 0.191 55 N C 1.733 177.368 175.510 0.207 0.000 1.031 55 N CA 1.740 54.880 53.050 0.150 0.000 0.852 55 N CB -0.061 38.448 38.487 0.038 0.000 1.018 55 N HN 0.334 nan 8.380 nan 0.000 0.423 56 E N -0.545 119.715 120.200 0.100 0.000 2.150 56 E HA -0.079 4.271 4.350 0.000 0.000 0.193 56 E C 1.891 178.568 176.600 0.129 0.000 0.985 56 E CA 0.859 57.321 56.400 0.103 0.000 0.814 56 E CB -0.153 29.572 29.700 0.042 0.000 0.752 56 E HN 0.514 nan 8.360 nan 0.000 0.466 57 A N 1.589 124.468 122.820 0.099 0.000 1.873 57 A HA -0.058 4.262 4.320 0.000 0.000 0.215 57 A C 2.398 180.027 177.584 0.077 0.000 1.186 57 A CA 1.565 53.644 52.037 0.070 0.000 0.616 57 A CB -0.561 18.465 19.000 0.043 0.000 0.823 57 A HN 0.283 nan 8.150 nan 0.000 0.442 58 A N -2.062 120.819 122.820 0.102 0.000 1.969 58 A HA -0.065 4.255 4.320 0.000 0.000 0.218 58 A C 1.645 179.227 177.584 -0.004 0.000 1.169 58 A CA 1.088 53.145 52.037 0.034 0.000 0.635 58 A CB -0.671 18.342 19.000 0.023 0.000 0.810 58 A HN 0.716 nan 8.150 nan 0.000 0.445 59 W N -0.631 120.662 121.300 -0.011 0.000 3.353 59 W HA 0.461 5.121 4.660 -0.000 0.000 0.304 59 W C 2.121 178.637 176.519 -0.006 0.000 1.273 59 W CA -0.047 57.293 57.345 -0.008 0.000 1.773 59 W CB -0.046 29.409 29.460 -0.008 0.000 1.095 59 W HN 0.383 nan 8.180 nan 0.000 0.676 60 A N 0.976 123.894 122.820 0.163 0.000 1.892 60 A HA -0.205 4.115 4.320 0.000 0.000 0.218 60 A C 1.912 179.541 177.584 0.075 0.000 1.188 60 A CA 1.427 53.525 52.037 0.101 0.000 0.631 60 A CB -0.376 18.660 19.000 0.061 0.000 0.822 60 A HN 0.337 nan 8.150 nan 0.000 0.447 61 R N -0.987 119.539 120.500 0.044 0.000 2.466 61 R HA 0.397 4.737 4.340 0.000 0.000 0.279 61 R C 0.666 176.982 176.300 0.027 0.000 0.976 61 R CA 0.376 56.492 56.100 0.026 0.000 1.081 61 R CB -0.052 30.249 30.300 0.001 0.000 1.215 61 R HN 0.715 nan 8.270 nan 0.000 0.546 62 G N 0.926 109.766 108.800 0.066 0.000 2.566 62 G HA2 -0.259 3.701 3.960 0.000 0.000 0.599 62 G HA3 -0.259 3.701 3.960 0.000 0.000 0.599 62 G C -0.172 174.687 174.900 -0.069 0.000 1.292 62 G CA -0.375 44.771 45.100 0.076 0.000 0.922 62 G HN 0.259 nan 8.290 nan 0.000 0.514 63 R N -0.165 120.275 120.500 -0.100 0.000 2.189 63 R HA 0.264 4.604 4.340 0.000 0.000 0.218 63 R C 2.593 178.716 176.300 -0.295 0.000 1.074 63 R CA 2.077 57.941 56.100 -0.393 0.000 0.991 63 R CB -0.327 29.852 30.300 -0.201 0.000 0.883 63 R HN 0.938 nan 8.270 nan 0.000 0.457 64 A N -0.205 122.530 122.820 -0.141 0.000 2.252 64 A HA 0.149 4.469 4.320 0.000 0.000 0.213 64 A C 0.079 177.606 177.584 -0.095 0.000 1.188 64 A CA -0.048 51.929 52.037 -0.099 0.000 0.863 64 A CB 0.378 19.363 19.000 -0.025 0.000 0.893 64 A HN 0.190 nan 8.150 nan 0.000 0.495 65 N N 1.313 119.954 118.700 -0.098 0.000 3.012 65 N HA 0.156 4.896 4.740 0.000 0.000 0.270 65 N C -1.016 174.439 175.510 -0.091 0.000 1.469 65 N CA 0.089 53.094 53.050 -0.074 0.000 0.928 65 N CB 0.958 39.421 38.487 -0.040 0.000 1.219 65 N HN 0.053 nan 8.380 nan 0.000 0.492 66 T N 2.488 116.970 114.554 -0.119 0.000 2.897 66 T HA 0.283 4.633 4.350 0.000 0.000 0.294 66 T C -1.818 172.837 174.700 -0.076 0.000 1.004 66 T CA -0.769 61.259 62.100 -0.121 0.000 1.106 66 T CB 1.146 69.920 68.868 -0.158 0.000 0.949 66 T HN 0.262 nan 8.240 nan 0.000 0.520 67 P HA 0.164 nan 4.420 nan 0.000 0.274 67 P C 0.685 177.958 177.300 -0.045 0.000 1.237 67 P CA -0.415 62.660 63.100 -0.042 0.000 0.793 67 P CB 0.750 32.431 31.700 -0.031 0.000 0.977 68 S N 0.546 116.224 115.700 -0.037 0.000 2.453 68 S HA -0.013 4.457 4.470 0.000 0.000 0.231 68 S C 0.658 175.234 174.600 -0.040 0.000 1.005 68 S CA 0.675 58.854 58.200 -0.036 0.000 0.949 68 S CB -0.307 62.877 63.200 -0.027 0.000 0.774 68 S HN 0.491 nan 8.310 nan 0.000 0.510 69 K N -0.391 119.985 120.400 -0.041 0.000 2.430 69 K HA 0.750 5.070 4.320 0.000 0.000 0.268 69 K C -1.617 174.954 176.600 -0.047 0.000 1.043 69 K CA -0.881 55.377 56.287 -0.050 0.000 0.899 69 K CB 2.045 34.520 32.500 -0.042 0.000 1.472 69 K HN 0.152 nan 8.250 nan 0.000 0.451 70 I N 0.862 121.399 120.570 -0.055 0.000 2.750 70 I HA 0.184 4.354 4.170 0.000 0.000 0.284 70 I C -1.652 174.439 176.117 -0.044 0.000 1.498 70 I CA -0.435 60.840 61.300 -0.042 0.000 1.078 70 I CB 1.425 39.402 38.000 -0.038 0.000 1.423 70 I HN 0.497 nan 8.210 nan 0.000 0.423 71 R N 5.524 126.010 120.500 -0.024 0.000 2.340 71 R HA 0.643 4.983 4.340 0.000 0.000 0.300 71 R C -1.052 175.245 176.300 -0.005 0.000 1.069 71 R CA -0.429 55.663 56.100 -0.013 0.000 0.984 71 R CB 1.797 32.095 30.300 -0.003 0.000 1.003 71 R HN 0.353 nan 8.270 nan 0.000 0.459 72 V N 3.555 123.472 119.914 0.004 0.000 2.709 72 V HA 0.347 4.467 4.120 0.000 0.000 0.308 72 V C -0.773 175.341 176.094 0.034 0.000 1.062 72 V CA -0.916 61.390 62.300 0.011 0.000 0.901 72 V CB 2.105 33.927 31.823 -0.003 0.000 1.003 72 V HN 0.686 nan 8.190 nan 0.000 0.425 73 R N 4.346 124.862 120.500 0.025 0.000 2.215 73 R HA 0.781 5.121 4.340 0.000 0.000 0.336 73 R C -0.540 175.768 176.300 0.014 0.000 0.996 73 R CA -0.070 56.056 56.100 0.042 0.000 0.847 73 R CB 1.083 31.406 30.300 0.039 0.000 1.127 73 R HN 0.829 nan 8.270 nan 0.000 0.465 74 A N 3.089 125.918 122.820 0.016 0.000 2.350 74 A HA 0.829 5.149 4.320 0.000 0.000 0.324 74 A C -1.166 176.414 177.584 -0.006 0.000 1.118 74 A CA -0.631 51.322 52.037 -0.140 0.000 0.783 74 A CB 1.793 20.453 19.000 -0.567 0.000 1.236 74 A HN 0.801 nan 8.150 nan 0.000 0.457 75 A N 1.401 124.213 122.820 -0.013 0.000 2.374 75 A HA 0.853 5.173 4.320 0.000 0.000 0.317 75 A C -0.189 177.462 177.584 0.111 0.000 1.094 75 A CA -0.711 51.426 52.037 0.167 0.000 0.765 75 A CB 1.140 20.302 19.000 0.269 0.000 1.268 75 A HN 0.990 nan 8.150 nan 0.000 0.438 76 R N 0.995 121.650 120.500 0.258 0.000 2.561 76 R HA 0.758 5.098 4.340 0.000 0.000 0.297 76 R C -1.263 175.195 176.300 0.264 0.000 0.969 76 R CA -0.386 55.800 56.100 0.144 0.000 0.879 76 R CB 0.916 31.384 30.300 0.280 0.000 1.178 76 R HN 1.079 nan 8.270 nan 0.000 0.445 77 F N -0.097 119.886 119.950 0.054 0.000 3.485 77 F HA 0.509 5.036 4.527 0.000 0.000 0.328 77 F C -1.053 174.764 175.800 0.027 0.000 1.111 77 F CA -0.898 57.125 58.000 0.039 0.000 0.847 77 F CB 0.452 39.470 39.000 0.031 0.000 1.558 77 F HN 0.768 nan 8.300 nan 0.000 0.491 78 E N -0.247 120.193 120.200 0.402 0.000 8.976 78 E HA -0.167 4.183 4.350 0.000 0.000 0.525 78 E C 0.163 176.828 176.600 0.107 0.000 1.411 78 E CA 0.842 57.383 56.400 0.236 0.000 2.514 78 E CB -0.154 29.648 29.700 0.169 0.000 1.008 78 E HN 0.873 nan 8.360 nan 0.000 0.264 79 E N 1.034 121.282 120.200 0.079 0.000 2.204 79 E HA -0.141 4.209 4.350 0.000 0.000 0.194 79 E C 1.587 178.204 176.600 0.028 0.000 0.989 79 E CA 1.844 58.273 56.400 0.048 0.000 0.824 79 E CB -0.048 29.677 29.700 0.041 0.000 0.756 79 E HN 0.479 nan 8.360 nan 0.000 0.477 80 E N 1.078 121.288 120.200 0.017 0.000 2.251 80 E HA 0.093 4.443 4.350 0.000 0.000 0.194 80 E C 0.097 176.692 176.600 -0.008 0.000 0.964 80 E CA 0.689 57.090 56.400 0.002 0.000 0.868 80 E CB 0.262 29.958 29.700 -0.007 0.000 0.828 80 E HN 0.230 nan 8.360 nan 0.000 0.481 81 G N 2.321 111.109 108.800 -0.019 0.000 3.251 81 G HA2 -0.117 3.843 3.960 0.000 0.000 0.680 81 G HA3 -0.117 3.843 3.960 0.000 0.000 0.680 81 G C -0.751 174.098 174.900 -0.085 0.000 1.129 81 G CA 0.121 45.200 45.100 -0.035 0.000 0.994 81 G HN 0.334 nan 8.290 nan 0.000 0.450 82 E N 0.419 120.509 120.200 -0.183 0.000 2.429 82 E HA 0.899 5.249 4.350 0.000 0.000 0.276 82 E C -0.191 176.198 176.600 -0.352 0.000 0.953 82 E CA -0.615 55.644 56.400 -0.235 0.000 0.787 82 E CB 1.458 31.015 29.700 -0.238 0.000 1.307 82 E HN 1.811 nan 8.360 nan 0.000 0.458 83 A N 1.585 124.229 122.820 -0.294 0.000 2.356 83 A HA 0.697 5.017 4.320 0.000 0.000 0.310 83 A C -0.890 176.527 177.584 -0.277 0.000 1.075 83 A CA -0.804 51.038 52.037 -0.325 0.000 0.746 83 A CB 0.552 19.343 19.000 -0.348 0.000 1.221 83 A HN 0.590 nan 8.150 nan 0.000 0.443 84 I N 3.053 123.482 120.570 -0.234 0.000 2.354 84 I HA 0.478 4.648 4.170 0.000 0.000 0.292 84 I C -0.727 175.331 176.117 -0.098 0.000 0.989 84 I CA -0.715 60.518 61.300 -0.112 0.000 1.188 84 I CB 1.696 39.700 38.000 0.008 0.000 1.342 84 I HN 0.348 nan 8.210 nan 0.000 0.457 85 V N 5.667 125.527 119.914 -0.091 0.000 2.823 85 V HA 0.571 4.691 4.120 0.000 0.000 0.312 85 V C -0.411 175.661 176.094 -0.036 0.000 1.072 85 V CA -0.616 61.634 62.300 -0.083 0.000 0.937 85 V CB 2.107 33.856 31.823 -0.124 0.000 1.013 85 V HN 0.913 nan 8.190 nan 0.000 0.430 86 E N 2.200 122.388 120.200 -0.019 0.000 2.458 86 E HA 0.853 5.203 4.350 0.000 0.000 0.278 86 E C -0.621 175.981 176.600 0.002 0.000 1.004 86 E CA -0.992 55.407 56.400 -0.003 0.000 0.823 86 E CB 2.023 31.726 29.700 0.006 0.000 1.396 86 E HN 0.834 nan 8.360 nan 0.000 0.463 87 A N 0.458 123.282 122.820 0.007 0.000 2.296 87 A HA 0.579 4.899 4.320 0.000 0.000 0.264 87 A C -0.177 177.413 177.584 0.011 0.000 1.097 87 A CA 0.481 52.524 52.037 0.009 0.000 0.811 87 A CB 0.058 19.065 19.000 0.012 0.000 1.072 87 A HN 0.787 nan 8.150 nan 0.000 0.495 88 E N 0.000 120.206 120.200 0.010 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.407 56.400 0.012 0.000 0.976 88 E CB 0.000 29.710 29.700 0.016 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440