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 2ojl_1_B DATA FIRST_RESID 9 DATA SEQUENCE PRIAIQYCTQ CQWLLRAAWX AQELLSTFGA DLGEVALVPG TGGVFRIHYN DATA SEQUENCE GAPLWDREVD GGFPEAKVLK QRVRDHL 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 9 P HA 0.000 nan 4.420 nan 0.000 0.000 9 P C 0.000 177.129 177.300 -0.285 0.000 0.000 9 P CA 0.000 62.939 63.100 -0.268 0.000 0.000 9 P CB 0.000 31.503 31.700 -0.329 0.000 0.000 10 R N 3.231 123.559 120.500 -0.286 0.000 2.207 10 R HA 0.614 4.953 4.340 -0.000 0.000 0.334 10 R C -0.624 175.542 176.300 -0.224 0.000 1.013 10 R CA -0.554 55.426 56.100 -0.200 0.000 0.858 10 R CB 0.509 30.735 30.300 -0.123 0.000 1.094 10 R HN 0.448 nan 8.270 nan 0.000 0.457 11 I N 3.709 124.179 120.570 -0.167 0.000 2.359 11 I HA 0.398 4.568 4.170 -0.000 0.000 0.294 11 I C -0.124 175.972 176.117 -0.035 0.000 0.987 11 I CA -0.699 60.539 61.300 -0.104 0.000 1.225 11 I CB 1.917 39.869 38.000 -0.081 0.000 1.366 11 I HN 0.679 nan 8.210 nan 0.000 0.466 12 A N 7.798 130.627 122.820 0.016 0.000 2.343 12 A HA 0.824 5.144 4.320 -0.000 0.000 0.316 12 A C -0.722 176.892 177.584 0.049 0.000 1.104 12 A CA -0.473 51.586 52.037 0.036 0.000 0.768 12 A CB 0.894 19.921 19.000 0.045 0.000 1.213 12 A HN 0.677 nan 8.150 nan 0.000 0.456 13 I N 2.158 122.742 120.570 0.024 0.000 2.411 13 I HA 0.283 4.453 4.170 -0.000 0.000 0.284 13 I C -0.070 176.062 176.117 0.025 0.000 1.012 13 I CA -0.176 61.102 61.300 -0.038 0.000 1.119 13 I CB 1.725 39.676 38.000 -0.081 0.000 1.261 13 I HN 0.772 nan 8.210 nan 0.000 0.448 14 Q N 7.006 126.797 119.800 -0.015 0.000 2.290 14 Q HA 0.424 4.764 4.340 -0.000 0.000 0.259 14 Q C -1.716 174.302 176.000 0.030 0.000 0.941 14 Q CA -0.656 55.157 55.803 0.018 0.000 0.912 14 Q CB 1.404 30.159 28.738 0.027 0.000 1.244 14 Q HN 0.600 nan 8.270 nan 0.000 0.441 15 Y N 0.157 120.487 120.300 0.049 0.000 2.545 15 Y HA 0.494 5.044 4.550 -0.000 0.000 0.348 15 Y C -0.816 175.254 175.900 0.284 0.000 1.002 15 Y CA -1.884 56.389 58.100 0.288 0.000 1.039 15 Y CB 0.423 39.123 38.460 0.399 0.000 1.271 15 Y HN 0.632 nan 8.280 nan 0.000 0.467 16 C N 3.767 123.308 119.300 0.401 0.000 2.657 16 C HA 0.205 4.665 4.460 -0.000 0.000 0.404 16 C C 1.487 176.471 174.990 -0.011 0.000 1.369 16 C CA 0.853 59.859 59.018 -0.020 0.000 1.665 16 C CB -0.868 26.658 27.740 -0.356 0.000 2.453 16 C HN 1.085 nan 8.230 nan 0.000 0.599 17 T N 3.382 117.868 114.554 -0.113 0.000 2.701 17 T HA -0.126 4.224 4.350 -0.000 0.000 0.263 17 T C 1.863 176.561 174.700 -0.003 0.000 1.040 17 T CA 1.625 63.725 62.100 -0.001 0.000 1.147 17 T CB -0.135 68.694 68.868 -0.066 0.000 0.865 17 T HN 0.801 nan 8.240 nan 0.000 0.426 18 Q N 0.344 120.092 119.800 -0.085 0.000 2.364 18 Q HA 0.019 4.359 4.340 -0.000 0.000 0.207 18 Q C 2.369 178.276 176.000 -0.155 0.000 0.970 18 Q CA 0.602 56.350 55.803 -0.092 0.000 0.888 18 Q CB -0.818 27.867 28.738 -0.089 0.000 0.951 18 Q HN 0.577 nan 8.270 nan 0.000 0.469 19 C N 0.533 119.639 119.300 -0.324 0.000 2.562 19 C HA 0.067 4.527 4.460 -0.000 0.000 0.266 19 C C 0.680 175.485 174.990 -0.308 0.000 1.382 19 C CA -0.393 58.296 59.018 -0.549 0.000 1.742 19 C CB -0.422 26.390 27.740 -1.547 0.000 1.812 19 C HN 0.470 nan 8.230 nan 0.000 0.559 20 Q N -1.058 118.697 119.800 -0.075 0.000 2.478 20 Q HA -0.185 4.155 4.340 -0.000 0.000 0.286 20 Q C -0.198 175.983 176.000 0.300 0.000 1.299 20 Q CA 0.703 56.571 55.803 0.109 0.000 0.826 20 Q CB -1.823 26.964 28.738 0.081 0.000 1.199 20 Q HN 0.845 nan 8.270 nan 0.000 0.451 21 W N -0.232 121.183 121.300 0.191 0.000 3.316 21 W HA 0.191 4.851 4.660 -0.000 0.000 0.327 21 W C 1.638 178.141 176.519 -0.027 0.000 1.232 21 W CA -0.269 57.168 57.345 0.152 0.000 1.805 21 W CB -0.529 29.162 29.460 0.385 0.000 1.090 21 W HN 0.376 nan 8.180 nan 0.000 0.654 22 L N 0.751 121.983 121.223 0.016 0.000 2.042 22 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 22 L C 2.104 178.857 176.870 -0.195 0.000 1.076 22 L CA 1.990 56.539 54.840 -0.484 0.000 0.749 22 L CB -0.909 41.056 42.059 -0.156 0.000 0.893 22 L HN -0.061 nan 8.230 nan 0.000 0.432 23 L N -0.086 121.119 121.223 -0.030 0.000 2.013 23 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 23 L C 2.956 179.857 176.870 0.053 0.000 1.073 23 L CA 2.173 57.015 54.840 0.003 0.000 0.753 23 L CB -0.568 41.490 42.059 -0.002 0.000 0.890 23 L HN 0.475 nan 8.230 nan 0.000 0.432 24 R N -0.091 120.438 120.500 0.049 0.000 2.148 24 R HA -0.047 4.293 4.340 -0.000 0.000 0.223 24 R C 2.140 178.598 176.300 0.264 0.000 1.088 24 R CA 1.068 57.256 56.100 0.147 0.000 0.985 24 R CB -0.529 29.689 30.300 -0.138 0.000 0.880 24 R HN 0.243 nan 8.270 nan 0.000 0.451 25 A N 1.878 124.808 122.820 0.182 0.000 1.873 25 A HA 0.064 4.384 4.320 -0.000 0.000 0.215 25 A C 2.496 180.090 177.584 0.016 0.000 1.186 25 A CA 1.418 53.527 52.037 0.119 0.000 0.616 25 A CB -0.640 18.263 19.000 -0.161 0.000 0.823 25 A HN 0.492 nan 8.150 nan 0.000 0.442 26 A N -1.305 121.508 122.820 -0.012 0.000 2.015 26 A HA 0.093 4.413 4.320 -0.000 0.000 0.219 26 A C 1.129 178.755 177.584 0.071 0.000 1.163 26 A CA 0.920 52.963 52.037 0.010 0.000 0.646 26 A CB -0.597 18.405 19.000 0.003 0.000 0.806 26 A HN 0.790 nan 8.150 nan 0.000 0.448 30 Q N 0.420 120.167 119.800 -0.089 0.000 2.119 30 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 30 Q C 1.511 177.457 176.000 -0.089 0.000 0.972 30 Q CA 1.379 57.151 55.803 -0.053 0.000 0.847 30 Q CB -0.053 28.686 28.738 0.001 0.000 0.903 30 Q HN 0.647 nan 8.270 nan 0.000 0.433 31 E N 0.797 120.872 120.200 -0.209 0.000 2.110 31 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 31 E C 2.084 178.614 176.600 -0.117 0.000 0.988 31 E CA 0.914 57.186 56.400 -0.214 0.000 0.804 31 E CB -0.066 29.370 29.700 -0.440 0.000 0.745 31 E HN 0.399 nan 8.360 nan 0.000 0.458 32 L N 0.186 121.370 121.223 -0.064 0.000 2.044 32 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 32 L C 2.620 179.586 176.870 0.161 0.000 1.075 32 L CA 0.695 55.613 54.840 0.130 0.000 0.747 32 L CB -0.383 41.745 42.059 0.114 0.000 0.903 32 L HN 0.087 nan 8.230 nan 0.000 0.435 33 L N -0.358 120.902 121.223 0.063 0.000 2.141 33 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 33 L C 2.847 179.731 176.870 0.024 0.000 1.094 33 L CA 1.389 56.264 54.840 0.058 0.000 0.763 33 L CB -0.453 41.621 42.059 0.026 0.000 0.908 33 L HN 0.380 nan 8.230 nan 0.000 0.437 34 S N -2.029 113.662 115.700 -0.015 0.000 2.428 34 S HA -0.118 4.352 4.470 -0.000 0.000 0.230 34 S C 1.853 176.400 174.600 -0.088 0.000 1.014 34 S CA 1.318 59.495 58.200 -0.037 0.000 0.957 34 S CB -0.386 62.793 63.200 -0.036 0.000 0.784 34 S HN 0.320 nan 8.310 nan 0.000 0.499 35 T N 1.103 115.561 114.554 -0.159 0.000 2.852 35 T HA 0.249 4.599 4.350 -0.000 0.000 0.256 35 T C 0.957 175.380 174.700 -0.462 0.000 1.038 35 T CA 0.986 62.859 62.100 -0.378 0.000 1.141 35 T CB -0.353 68.142 68.868 -0.623 0.000 0.869 35 T HN 0.481 nan 8.240 nan 0.000 0.439 36 F N 1.033 120.980 119.950 -0.006 0.000 2.746 36 F HA 0.390 4.917 4.527 -0.000 0.000 0.297 36 F C 1.997 177.800 175.800 0.004 0.000 1.113 36 F CA -0.129 57.875 58.000 0.006 0.000 1.367 36 F CB -0.789 38.222 39.000 0.018 0.000 1.111 36 F HN 0.321 nan 8.300 nan 0.000 0.590 37 G N 1.455 110.331 108.800 0.126 0.000 2.652 37 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.318 37 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.318 37 G C 1.429 176.379 174.900 0.083 0.000 1.295 37 G CA 0.699 45.845 45.100 0.076 0.000 0.999 37 G HN 0.582 nan 8.290 nan 0.000 0.548 38 A N -0.545 122.311 122.820 0.060 0.000 2.216 38 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 38 A C 1.842 179.459 177.584 0.054 0.000 1.160 38 A CA 2.022 54.087 52.037 0.046 0.000 0.725 38 A CB -0.326 18.694 19.000 0.033 0.000 0.784 38 A HN 0.576 nan 8.150 nan 0.000 0.472 39 D N -0.322 120.132 120.400 0.090 0.000 2.348 39 D HA 0.047 4.687 4.640 -0.000 0.000 0.216 39 D C 0.347 176.675 176.300 0.047 0.000 0.970 39 D CA 0.609 54.662 54.000 0.087 0.000 0.889 39 D CB 0.084 40.974 40.800 0.151 0.000 0.912 39 D HN 0.411 nan 8.370 nan 0.000 0.524 40 L N -0.250 120.999 121.223 0.043 0.000 2.317 40 L HA 0.359 4.699 4.340 -0.000 0.000 0.281 40 L C 1.749 178.604 176.870 -0.025 0.000 1.024 40 L CA -0.672 54.159 54.840 -0.015 0.000 0.810 40 L CB 2.075 44.136 42.059 0.003 0.000 1.240 40 L HN -0.158 nan 8.230 nan 0.000 0.427 41 G N 2.035 110.797 108.800 -0.062 0.000 2.403 41 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.216 41 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.216 41 G C 0.225 175.101 174.900 -0.040 0.000 1.154 41 G CA 0.578 45.649 45.100 -0.049 0.000 0.784 41 G HN 0.793 nan 8.290 nan 0.000 0.538 42 E N -2.590 117.578 120.200 -0.054 0.000 2.398 42 E HA 0.424 4.774 4.350 -0.000 0.000 0.280 42 E C -2.185 174.389 176.600 -0.044 0.000 1.122 42 E CA -0.941 55.437 56.400 -0.037 0.000 0.873 42 E CB 1.117 30.798 29.700 -0.032 0.000 1.294 42 E HN -0.066 nan 8.360 nan 0.000 0.435 43 V N 0.570 120.470 119.914 -0.024 0.000 2.443 43 V HA 0.714 4.834 4.120 -0.000 0.000 0.293 43 V C -0.519 175.571 176.094 -0.006 0.000 1.021 43 V CA -0.178 62.109 62.300 -0.021 0.000 0.848 43 V CB 1.240 33.053 31.823 -0.015 0.000 0.998 43 V HN 0.828 nan 8.190 nan 0.000 0.424 44 A N 6.118 128.936 122.820 -0.002 0.000 2.292 44 A HA 0.857 5.177 4.320 -0.000 0.000 0.319 44 A C -0.647 176.966 177.584 0.047 0.000 1.206 44 A CA -0.485 51.562 52.037 0.018 0.000 0.835 44 A CB 0.617 19.622 19.000 0.008 0.000 1.164 44 A HN 0.825 nan 8.150 nan 0.000 0.505 45 L N 3.301 124.572 121.223 0.080 0.000 2.255 45 L HA 0.400 4.740 4.340 -0.000 0.000 0.289 45 L C -0.835 176.159 176.870 0.207 0.000 1.046 45 L CA -0.600 54.341 54.840 0.167 0.000 0.816 45 L CB 1.333 43.482 42.059 0.151 0.000 1.197 45 L HN 0.419 nan 8.230 nan 0.000 0.427 46 V N 5.077 125.110 119.914 0.199 0.000 2.313 46 V HA 0.293 4.413 4.120 -0.000 0.000 0.278 46 V C -2.133 173.855 176.094 -0.176 0.000 1.017 46 V CA -1.932 60.395 62.300 0.044 0.000 0.823 46 V CB 1.265 33.093 31.823 0.007 0.000 1.010 46 V HN 0.565 nan 8.190 nan 0.000 0.443 47 P HA 0.253 nan 4.420 nan 0.000 0.264 47 P C 0.356 177.420 177.300 -0.394 0.000 1.183 47 P CA 0.683 63.441 63.100 -0.570 0.000 0.763 47 P CB 0.765 32.326 31.700 -0.232 0.000 0.807 48 G N 1.049 109.588 108.800 -0.436 0.000 3.022 48 G HA2 0.684 4.644 3.960 -0.000 0.000 0.284 48 G HA3 0.684 4.644 3.960 -0.000 0.000 0.284 48 G C -0.778 174.038 174.900 -0.140 0.000 1.375 48 G CA -0.504 44.475 45.100 -0.201 0.000 0.902 48 G HN 0.492 nan 8.290 nan 0.000 0.538 49 T N -2.750 111.761 114.554 -0.071 0.000 2.922 49 T HA 0.595 4.945 4.350 -0.000 0.000 0.281 49 T C 1.014 175.686 174.700 -0.046 0.000 1.005 49 T CA 0.173 62.238 62.100 -0.059 0.000 0.982 49 T CB 0.960 69.806 68.868 -0.036 0.000 1.158 49 T HN 1.595 nan 8.240 nan 0.000 0.566 50 G N -0.538 108.229 108.800 -0.056 0.000 2.573 50 G HA2 0.285 4.245 3.960 -0.000 0.000 0.274 50 G HA3 0.285 4.245 3.960 -0.000 0.000 0.274 50 G C 1.338 176.229 174.900 -0.014 0.000 0.575 50 G CA 0.114 45.178 45.100 -0.060 0.000 1.076 50 G HN 2.107 nan 8.290 nan 0.000 0.264 51 G N 0.695 109.450 108.800 -0.075 0.000 2.200 51 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.267 51 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.267 51 G C 0.544 175.679 174.900 0.391 0.000 0.993 51 G CA 0.573 45.745 45.100 0.122 0.000 0.701 51 G HN 1.430 nan 8.290 nan 0.000 0.524 52 V N -0.266 119.836 119.914 0.314 0.000 2.583 52 V HA 0.666 4.786 4.120 -0.000 0.000 0.287 52 V C -0.001 176.515 176.094 0.703 0.000 1.051 52 V CA 0.054 62.591 62.300 0.394 0.000 1.010 52 V CB 1.454 33.397 31.823 0.199 0.000 0.988 52 V HN 0.384 nan 8.190 nan 0.000 0.478 53 F N 5.331 125.543 119.950 0.437 0.000 3.483 53 F HA 0.520 5.047 4.527 0.000 0.000 0.393 53 F C -0.156 175.845 175.800 0.336 0.000 1.240 53 F CA -0.423 57.847 58.000 0.449 0.000 1.320 53 F CB 0.725 39.992 39.000 0.445 0.000 1.965 53 F HN 0.403 nan 8.300 nan 0.000 0.715 54 R N 5.316 125.841 120.500 0.042 0.000 2.750 54 R HA 0.814 5.154 4.340 -0.000 0.000 0.281 54 R C -1.359 174.929 176.300 -0.020 0.000 0.972 54 R CA -1.080 55.072 56.100 0.087 0.000 0.912 54 R CB 2.905 33.293 30.300 0.148 0.000 1.187 54 R HN 0.448 nan 8.270 nan 0.000 0.464 55 I N 1.915 122.468 120.570 -0.027 0.000 2.499 55 I HA 0.339 4.509 4.170 -0.000 0.000 0.288 55 I C -0.885 175.123 176.117 -0.181 0.000 1.048 55 I CA -0.778 60.503 61.300 -0.033 0.000 1.062 55 I CB 1.934 39.952 38.000 0.031 0.000 1.238 55 I HN 0.525 nan 8.210 nan 0.000 0.426 56 H N 4.188 123.275 119.070 0.028 0.000 2.621 56 H HA 0.405 4.961 4.556 0.000 0.000 0.360 56 H C -1.483 173.871 175.328 0.043 0.000 1.163 56 H CA -0.490 55.580 56.048 0.036 0.000 1.194 56 H CB 2.205 31.978 29.762 0.019 0.000 1.649 56 H HN 0.464 nan 8.280 nan 0.000 0.532 57 Y N 2.629 122.950 120.300 0.035 0.000 2.555 57 Y HA 0.226 4.776 4.550 0.000 0.000 0.326 57 Y C -0.376 175.541 175.900 0.029 0.000 0.984 57 Y CA -1.018 57.064 58.100 -0.029 0.000 1.298 57 Y CB -0.020 38.342 38.460 -0.164 0.000 1.094 57 Y HN 0.741 nan 8.280 nan 0.000 0.500 58 N N 4.195 122.843 118.700 -0.086 0.000 2.740 58 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 58 N C 1.009 176.559 175.510 0.066 0.000 1.062 58 N CA 1.608 54.639 53.050 -0.032 0.000 0.704 58 N CB -1.196 37.286 38.487 -0.009 0.000 0.968 58 N HN 1.274 nan 8.380 nan 0.000 0.547 59 G N -2.062 106.787 108.800 0.082 0.000 2.284 59 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.247 59 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.247 59 G C 0.318 175.362 174.900 0.241 0.000 1.012 59 G CA 0.801 45.938 45.100 0.063 0.000 0.618 59 G HN 1.264 nan 8.290 nan 0.000 0.521 60 A N 2.131 125.106 122.820 0.259 0.000 2.371 60 A HA 0.662 4.982 4.320 -0.000 0.000 0.257 60 A C -1.541 176.170 177.584 0.211 0.000 1.089 60 A CA -0.553 51.629 52.037 0.240 0.000 0.794 60 A CB 0.468 19.598 19.000 0.217 0.000 1.029 60 A HN 0.314 nan 8.150 nan 0.000 0.488 61 P HA 0.201 nan 4.420 nan 0.000 0.281 61 P C -0.161 177.049 177.300 -0.150 0.000 1.252 61 P CA -0.025 62.968 63.100 -0.179 0.000 0.778 61 P CB 1.438 33.079 31.700 -0.097 0.000 0.895 62 L N 2.529 123.642 121.223 -0.184 0.000 2.653 62 L HA 0.471 4.811 4.340 -0.000 0.000 0.230 62 L C 0.059 176.986 176.870 0.095 0.000 1.055 62 L CA 0.659 55.450 54.840 -0.082 0.000 0.880 62 L CB 0.207 42.221 42.059 -0.074 0.000 1.195 62 L HN 0.490 nan 8.230 nan 0.000 0.492 63 W N -0.512 120.689 121.300 -0.164 0.000 3.363 63 W HA 0.371 5.031 4.660 -0.000 0.000 0.306 63 W C -2.061 174.410 176.519 -0.079 0.000 1.253 63 W CA -0.688 56.610 57.345 -0.078 0.000 1.195 63 W CB 1.616 31.077 29.460 0.002 0.000 1.366 63 W HN -0.200 nan 8.180 nan 0.000 0.551 64 D N 3.911 124.080 120.400 -0.385 0.000 2.861 64 D HA 0.166 4.806 4.640 -0.000 0.000 0.216 64 D C 0.742 176.899 176.300 -0.239 0.000 1.323 64 D CA -0.312 53.616 54.000 -0.119 0.000 0.917 64 D CB 1.879 42.600 40.800 -0.132 0.000 1.582 64 D HN 0.591 nan 8.370 nan 0.000 0.576 65 R N 2.383 122.935 120.500 0.087 0.000 2.119 65 R HA -0.175 4.165 4.340 -0.000 0.000 0.246 65 R C 1.360 177.602 176.300 -0.097 0.000 1.146 65 R CA 1.899 58.000 56.100 0.001 0.000 0.962 65 R CB 0.239 30.556 30.300 0.029 0.000 0.863 65 R HN 0.533 nan 8.270 nan 0.000 0.442 66 E N -0.758 119.413 120.200 -0.048 0.000 2.110 66 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 66 E C 1.925 178.457 176.600 -0.114 0.000 0.988 66 E CA 1.498 57.866 56.400 -0.054 0.000 0.804 66 E CB 0.179 29.871 29.700 -0.013 0.000 0.745 66 E HN 0.217 nan 8.360 nan 0.000 0.458 67 V N 1.448 121.252 119.914 -0.183 0.000 2.326 67 V HA -0.152 3.968 4.120 -0.000 0.000 0.238 67 V C 1.712 177.618 176.094 -0.313 0.000 1.038 67 V CA 1.580 63.750 62.300 -0.218 0.000 1.032 67 V CB -0.256 31.435 31.823 -0.221 0.000 0.675 67 V HN 0.157 nan 8.190 nan 0.000 0.467 68 D N 0.329 120.394 120.400 -0.558 0.000 2.269 68 D HA 0.127 4.767 4.640 -0.000 0.000 0.208 68 D C 1.129 177.153 176.300 -0.460 0.000 0.963 68 D CA 1.272 54.827 54.000 -0.740 0.000 0.864 68 D CB 0.134 39.868 40.800 -1.775 0.000 0.936 68 D HN 0.531 nan 8.370 nan 0.000 0.505 69 G N 0.464 109.067 108.800 -0.329 0.000 3.153 69 G HA2 0.185 4.145 3.960 -0.000 0.000 0.686 69 G HA3 0.185 4.145 3.960 -0.000 0.000 0.686 69 G C 0.517 175.400 174.900 -0.029 0.000 0.995 69 G CA -0.232 44.782 45.100 -0.143 0.000 0.783 69 G HN 0.620 nan 8.290 nan 0.000 0.551 70 G N 1.036 109.742 108.800 -0.156 0.000 2.562 70 G HA2 0.206 4.166 3.960 -0.000 0.000 0.250 70 G HA3 0.206 4.166 3.960 -0.000 0.000 0.250 70 G C -0.061 174.542 174.900 -0.495 0.000 1.269 70 G CA 0.453 45.354 45.100 -0.333 0.000 0.919 70 G HN 1.817 nan 8.290 nan 0.000 0.574 71 F N 2.153 122.099 119.950 -0.008 0.000 2.522 71 F HA 0.642 5.169 4.527 -0.000 0.000 0.324 71 F C -1.360 174.166 175.800 -0.457 0.000 1.077 71 F CA -1.498 56.309 58.000 -0.322 0.000 0.944 71 F CB 1.997 40.646 39.000 -0.585 0.000 1.175 71 F HN 0.446 nan 8.300 nan 0.000 0.468 72 P HA 0.173 nan 4.420 nan 0.000 0.277 72 P C -1.101 175.993 177.300 -0.344 0.000 1.240 72 P CA -0.372 62.108 63.100 -1.034 0.000 0.798 72 P CB 1.045 31.851 31.700 -1.490 0.000 0.979 73 E N 0.541 120.627 120.200 -0.190 0.000 2.331 73 E HA 0.288 4.638 4.350 -0.000 0.000 0.272 73 E C 1.320 177.888 176.600 -0.053 0.000 1.036 73 E CA -0.519 55.873 56.400 -0.013 0.000 0.864 73 E CB 0.829 30.543 29.700 0.022 0.000 1.035 73 E HN 0.425 nan 8.360 nan 0.000 0.408 74 A N 3.906 126.739 122.820 0.021 0.000 1.917 74 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 74 A C 1.728 179.281 177.584 -0.050 0.000 1.182 74 A CA 1.791 53.767 52.037 -0.101 0.000 0.633 74 A CB -0.333 18.669 19.000 0.003 0.000 0.819 74 A HN 0.604 nan 8.150 nan 0.000 0.448 75 K N -0.636 119.767 120.400 0.004 0.000 2.063 75 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 75 K C 1.888 178.502 176.600 0.024 0.000 1.048 75 K CA 1.525 57.822 56.287 0.016 0.000 0.928 75 K CB -0.437 32.081 32.500 0.029 0.000 0.713 75 K HN 0.342 nan 8.250 nan 0.000 0.442 76 V N 1.609 121.533 119.914 0.016 0.000 2.307 76 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 76 V C 2.211 178.325 176.094 0.033 0.000 1.045 76 V CA 1.357 63.684 62.300 0.044 0.000 1.024 76 V CB -0.426 31.436 31.823 0.066 0.000 0.651 76 V HN 0.229 nan 8.190 nan 0.000 0.449 77 L N 0.287 121.484 121.223 -0.043 0.000 2.012 77 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 77 L C 2.458 179.352 176.870 0.040 0.000 1.073 77 L CA 2.042 56.854 54.840 -0.047 0.000 0.748 77 L CB -0.677 41.290 42.059 -0.153 0.000 0.891 77 L HN 0.230 nan 8.230 nan 0.000 0.431 78 K N -1.044 119.402 120.400 0.077 0.000 2.063 78 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 78 K C 2.083 178.834 176.600 0.251 0.000 1.048 78 K CA 1.872 58.301 56.287 0.236 0.000 0.928 78 K CB -0.254 32.324 32.500 0.129 0.000 0.713 78 K HN 0.530 nan 8.250 nan 0.000 0.442 79 Q N 0.375 120.259 119.800 0.139 0.000 2.050 79 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 79 Q C 2.179 178.236 176.000 0.095 0.000 0.980 79 Q CA 1.320 57.194 55.803 0.118 0.000 0.840 79 Q CB -0.098 28.691 28.738 0.085 0.000 0.898 79 Q HN 0.278 nan 8.270 nan 0.000 0.424 80 R N -0.027 120.517 120.500 0.074 0.000 2.096 80 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 80 R C 2.329 178.600 176.300 -0.047 0.000 1.127 80 R CA 1.189 57.312 56.100 0.039 0.000 0.968 80 R CB -0.327 29.991 30.300 0.029 0.000 0.861 80 R HN 0.101 nan 8.270 nan 0.000 0.440 81 V N 0.973 120.841 119.914 -0.077 0.000 2.358 81 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 81 V C 2.480 178.420 176.094 -0.258 0.000 1.047 81 V CA 1.666 63.837 62.300 -0.215 0.000 1.035 81 V CB -0.534 31.111 31.823 -0.296 0.000 0.658 81 V HN 0.296 nan 8.190 nan 0.000 0.452 82 R N 0.089 120.532 120.500 -0.095 0.000 2.105 82 R HA -0.204 4.136 4.340 -0.000 0.000 0.239 82 R C 1.946 178.250 176.300 0.007 0.000 1.135 82 R CA 2.022 58.143 56.100 0.035 0.000 0.967 82 R CB -0.323 30.139 30.300 0.270 0.000 0.861 82 R HN 0.486 nan 8.270 nan 0.000 0.442 83 D N -0.689 119.726 120.400 0.025 0.000 2.218 83 D HA -0.132 4.508 4.640 -0.000 0.000 0.204 83 D C 1.186 177.417 176.300 -0.115 0.000 0.976 83 D CA 1.128 55.128 54.000 0.000 0.000 0.853 83 D CB -0.113 40.726 40.800 0.065 0.000 0.939 83 D HN 0.499 nan 8.370 nan 0.000 0.481 84 H N -0.779 118.087 119.070 -0.340 0.000 2.551 84 H HA 0.184 4.740 4.556 -0.000 0.000 0.271 84 H C 0.918 176.059 175.328 -0.312 0.000 0.984 84 H CA -0.223 55.515 56.048 -0.517 0.000 1.164 84 H CB 1.119 30.126 29.762 -1.259 0.000 1.437 84 H HN 0.087 nan 8.280 nan 0.000 0.550 85 L N 0.000 121.187 121.223 -0.060 0.000 0.000 85 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 85 L CA 0.000 54.867 54.840 0.046 0.000 0.000 85 L CB 0.000 42.073 42.059 0.023 0.000 0.000 85 L HN 0.000 nan 8.230 nan 0.000 0.000