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 1i8f_1_G DATA FIRST_RESID 13 DATA SEQUENCE GATLQDSIGK QVLVKLRDSH EIRGILRSFD QHVNLLLEDA EEIIDGNVYK DATA SEQUENCE RGTMVVRGEN VLFISPVP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 13 G C 0.000 174.896 174.900 -0.006 0.000 0.946 13 G CA 0.000 45.122 45.100 0.037 0.000 0.502 14 A N 0.671 123.498 122.820 0.012 0.000 1.863 14 A HA -0.119 4.201 4.320 0.000 0.000 0.218 14 A C 2.424 179.988 177.584 -0.033 0.000 1.233 14 A CA 3.746 55.788 52.037 0.007 0.000 0.655 14 A CB -1.576 17.425 19.000 0.001 0.000 0.839 14 A HN 0.666 nan 8.150 nan 0.000 0.454 15 T N 0.399 114.910 114.554 -0.073 0.000 2.652 15 T HA -0.131 4.219 4.350 0.000 0.000 0.267 15 T C 1.858 176.461 174.700 -0.160 0.000 1.039 15 T CA 1.599 63.643 62.100 -0.093 0.000 1.153 15 T CB -0.485 68.329 68.868 -0.090 0.000 0.863 15 T HN 0.363 nan 8.240 nan 0.000 0.428 16 L N 0.763 121.784 121.223 -0.338 0.000 2.042 16 L HA -0.180 4.160 4.340 0.000 0.000 0.210 16 L C 2.897 179.565 176.870 -0.337 0.000 1.076 16 L CA 1.381 55.857 54.840 -0.607 0.000 0.749 16 L CB -0.614 40.502 42.059 -1.572 0.000 0.893 16 L HN 0.257 nan 8.230 nan 0.000 0.432 17 Q N 1.046 120.782 119.800 -0.106 0.000 2.061 17 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 17 Q C 1.948 178.000 176.000 0.087 0.000 0.984 17 Q CA 2.648 58.570 55.803 0.198 0.000 0.846 17 Q CB -0.723 28.139 28.738 0.208 0.000 0.902 17 Q HN 0.575 nan 8.270 nan 0.000 0.421 18 D N -1.336 119.077 120.400 0.022 0.000 2.309 18 D HA -0.046 4.594 4.640 0.000 0.000 0.212 18 D C 1.658 177.964 176.300 0.010 0.000 0.968 18 D CA 1.213 55.222 54.000 0.015 0.000 0.882 18 D CB -0.368 40.431 40.800 -0.001 0.000 0.918 18 D HN 0.363 nan 8.370 nan 0.000 0.503 19 S N -0.466 115.229 115.700 -0.008 0.000 2.575 19 S HA 0.217 4.687 4.470 0.000 0.000 0.215 19 S C 0.641 175.258 174.600 0.029 0.000 0.966 19 S CA -0.462 57.736 58.200 -0.004 0.000 0.911 19 S CB 0.040 63.217 63.200 -0.037 0.000 0.780 19 S HN 0.482 nan 8.310 nan 0.000 0.514 20 I N 2.141 122.750 120.570 0.066 0.000 2.752 20 I HA 0.082 4.252 4.170 0.000 0.000 0.289 20 I C 1.654 177.804 176.117 0.054 0.000 1.197 20 I CA 1.049 62.402 61.300 0.088 0.000 1.432 20 I CB -0.731 37.339 38.000 0.117 0.000 1.359 20 I HN 0.444 nan 8.210 nan 0.000 0.571 21 G N 5.748 114.577 108.800 0.048 0.000 2.179 21 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 21 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 21 G C 0.444 175.360 174.900 0.027 0.000 0.977 21 G CA -0.024 45.096 45.100 0.034 0.000 0.641 21 G HN 0.566 nan 8.290 nan 0.000 0.533 22 K N 0.039 120.456 120.400 0.027 0.000 2.166 22 K HA 0.564 4.884 4.320 0.000 0.000 0.245 22 K C 0.246 176.859 176.600 0.021 0.000 0.967 22 K CA -0.692 55.608 56.287 0.021 0.000 0.863 22 K CB 1.359 33.868 32.500 0.016 0.000 1.107 22 K HN 0.196 nan 8.250 nan 0.000 0.436 23 Q N 1.776 121.588 119.800 0.020 0.000 2.288 23 Q HA 0.296 4.636 4.340 0.000 0.000 0.254 23 Q C -0.948 175.067 176.000 0.024 0.000 0.932 23 Q CA -0.584 55.232 55.803 0.022 0.000 0.902 23 Q CB 1.030 29.780 28.738 0.022 0.000 1.203 23 Q HN 0.465 nan 8.270 nan 0.000 0.415 24 V N 1.654 121.584 119.914 0.026 0.000 2.876 24 V HA 0.605 4.725 4.120 0.000 0.000 0.312 24 V C -1.157 174.961 176.094 0.040 0.000 1.085 24 V CA -1.262 61.058 62.300 0.032 0.000 0.945 24 V CB 1.645 33.480 31.823 0.020 0.000 1.017 24 V HN 0.706 nan 8.190 nan 0.000 0.428 25 L N 3.977 125.241 121.223 0.069 0.000 2.289 25 L HA 0.829 5.169 4.340 0.000 0.000 0.285 25 L C -0.507 176.385 176.870 0.036 0.000 1.049 25 L CA 0.040 54.926 54.840 0.076 0.000 0.804 25 L CB 1.469 43.623 42.059 0.159 0.000 1.195 25 L HN 0.671 nan 8.230 nan 0.000 0.428 26 V N 5.173 125.049 119.914 -0.062 0.000 2.531 26 V HA 0.534 4.654 4.120 0.000 0.000 0.301 26 V C -0.329 175.584 176.094 -0.302 0.000 1.034 26 V CA -0.867 61.327 62.300 -0.177 0.000 0.865 26 V CB 1.718 33.485 31.823 -0.094 0.000 0.995 26 V HN 0.705 nan 8.190 nan 0.000 0.424 27 K N 4.765 124.804 120.400 -0.603 0.000 2.259 27 K HA 0.820 5.140 4.320 0.000 0.000 0.252 27 K C -1.304 175.118 176.600 -0.297 0.000 0.936 27 K CA -0.682 55.326 56.287 -0.465 0.000 0.810 27 K CB 2.517 34.621 32.500 -0.660 0.000 1.143 27 K HN 0.465 nan 8.250 nan 0.000 0.427 28 L N 1.386 122.538 121.223 -0.119 0.000 2.279 28 L HA 0.557 4.897 4.340 0.000 0.000 0.262 28 L C 0.280 177.157 176.870 0.012 0.000 1.019 28 L CA -1.526 53.287 54.840 -0.046 0.000 0.823 28 L CB 1.054 43.106 42.059 -0.012 0.000 1.358 28 L HN 0.373 nan 8.230 nan 0.000 0.432 29 R N 0.699 121.214 120.500 0.024 0.000 2.817 29 R HA -0.006 4.334 4.340 0.000 0.000 0.264 29 R C -0.423 175.943 176.300 0.109 0.000 1.009 29 R CA 0.302 56.427 56.100 0.043 0.000 1.133 29 R CB -0.333 29.987 30.300 0.034 0.000 1.013 29 R HN 0.695 nan 8.270 nan 0.000 0.453 30 D N -0.196 120.236 120.400 0.053 0.000 2.907 30 D HA -0.152 4.488 4.640 0.000 0.000 0.226 30 D C -0.784 175.416 176.300 -0.167 0.000 1.141 30 D CA 1.235 55.243 54.000 0.013 0.000 0.779 30 D CB -1.372 39.506 40.800 0.129 0.000 1.095 30 D HN 0.590 nan 8.370 nan 0.000 0.430 31 S N -0.639 114.991 115.700 -0.117 0.000 3.631 31 S HA -0.257 4.213 4.470 0.000 0.000 0.366 31 S C 0.082 174.522 174.600 -0.266 0.000 0.993 31 S CA 0.629 58.731 58.200 -0.162 0.000 1.167 31 S CB -0.995 62.110 63.200 -0.158 0.000 0.909 31 S HN 0.489 nan 8.310 nan 0.000 0.478 32 H N 1.034 120.070 119.070 -0.056 0.000 2.463 32 H HA 0.546 5.102 4.556 0.000 0.000 0.332 32 H C 0.313 175.595 175.328 -0.077 0.000 1.127 32 H CA -0.349 55.663 56.048 -0.060 0.000 1.238 32 H CB 1.326 31.051 29.762 -0.062 0.000 1.478 32 H HN 0.529 nan 8.280 nan 0.000 0.499 33 E N 3.531 123.760 120.200 0.048 0.000 2.218 33 E HA 0.452 4.802 4.350 0.000 0.000 0.263 33 E C -1.217 175.397 176.600 0.024 0.000 0.879 33 E CA -0.468 55.934 56.400 0.003 0.000 0.762 33 E CB 1.151 30.858 29.700 0.011 0.000 1.166 33 E HN 0.479 nan 8.360 nan 0.000 0.415 34 I N 3.345 123.913 120.570 -0.003 0.000 2.730 34 I HA 0.522 4.693 4.170 0.000 0.000 0.298 34 I C -0.366 175.756 176.117 0.009 0.000 1.089 34 I CA -0.887 60.419 61.300 0.009 0.000 1.041 34 I CB 2.226 40.222 38.000 -0.007 0.000 1.235 34 I HN 0.398 nan 8.210 nan 0.000 0.423 35 R N 2.590 123.104 120.500 0.023 0.000 2.686 35 R HA 0.842 5.183 4.340 0.000 0.000 0.286 35 R C -0.698 175.616 176.300 0.024 0.000 0.969 35 R CA -0.875 55.240 56.100 0.025 0.000 0.898 35 R CB 2.503 32.822 30.300 0.033 0.000 1.183 35 R HN 0.878 nan 8.270 nan 0.000 0.456 36 G N 1.769 110.582 108.800 0.022 0.000 2.576 36 G HA2 0.323 4.283 3.960 0.000 0.000 0.290 36 G HA3 0.323 4.283 3.960 0.000 0.000 0.290 36 G C -1.429 173.485 174.900 0.024 0.000 1.442 36 G CA -0.701 44.413 45.100 0.022 0.000 0.792 36 G HN 0.266 nan 8.290 nan 0.000 0.491 37 I N 1.264 121.849 120.570 0.024 0.000 2.352 37 I HA 0.233 4.403 4.170 0.000 0.000 0.290 37 I C 0.190 176.327 176.117 0.034 0.000 1.036 37 I CA -0.639 60.677 61.300 0.027 0.000 1.336 37 I CB 0.945 38.959 38.000 0.025 0.000 1.407 37 I HN 0.359 nan 8.210 nan 0.000 0.497 38 L N 9.046 130.293 121.223 0.040 0.000 2.418 38 L HA 0.182 4.522 4.340 0.000 0.000 0.274 38 L C 1.244 178.158 176.870 0.074 0.000 1.135 38 L CA 0.675 55.551 54.840 0.060 0.000 0.870 38 L CB 0.112 42.208 42.059 0.062 0.000 1.154 38 L HN 0.452 nan 8.230 nan 0.000 0.462 39 R N 2.111 122.656 120.500 0.075 0.000 2.191 39 R HA 0.325 4.665 4.340 0.000 0.000 0.196 39 R C 0.044 176.392 176.300 0.079 0.000 0.991 39 R CA 0.818 56.956 56.100 0.064 0.000 1.075 39 R CB -0.079 30.244 30.300 0.038 0.000 1.040 39 R HN 0.783 nan 8.270 nan 0.000 0.526 40 S N -0.411 115.347 115.700 0.098 0.000 2.596 40 S HA 0.728 5.198 4.470 0.000 0.000 0.270 40 S C -0.773 173.931 174.600 0.173 0.000 1.155 40 S CA -0.992 57.253 58.200 0.074 0.000 0.827 40 S CB 2.054 65.236 63.200 -0.029 0.000 1.130 40 S HN 0.167 nan 8.310 nan 0.000 0.467 41 F N -1.002 118.950 119.950 0.003 0.000 2.741 41 F HA 0.887 5.414 4.527 0.000 0.000 0.313 41 F C -1.649 174.153 175.800 0.003 0.000 1.153 41 F CA -0.839 57.163 58.000 0.003 0.000 0.931 41 F CB 0.559 39.562 39.000 0.006 0.000 1.335 41 F HN 0.792 nan 8.300 nan 0.000 0.460 42 D N -0.464 119.981 120.400 0.075 0.000 2.732 42 D HA 0.455 5.095 4.640 0.000 0.000 0.292 42 D C 0.737 177.144 176.300 0.178 0.000 1.135 42 D CA 0.089 54.074 54.000 -0.024 0.000 1.071 42 D CB 0.631 41.404 40.800 -0.044 0.000 1.457 42 D HN 0.830 nan 8.370 nan 0.000 0.547 43 Q N -1.898 117.959 119.800 0.096 0.000 2.291 43 Q HA -0.017 4.323 4.340 0.000 0.000 0.206 43 Q C 1.944 177.998 176.000 0.090 0.000 0.976 43 Q CA 2.514 58.383 55.803 0.110 0.000 0.875 43 Q CB -1.751 27.023 28.738 0.060 0.000 0.927 43 Q HN 0.839 nan 8.270 nan 0.000 0.450 44 H N -1.642 117.472 119.070 0.073 0.000 2.526 44 H HA 0.517 5.073 4.556 0.000 0.000 0.274 44 H C 1.584 176.951 175.328 0.064 0.000 0.999 44 H CA 0.806 56.886 56.048 0.054 0.000 1.157 44 H CB -0.172 29.610 29.762 0.034 0.000 1.407 44 H HN 0.728 nan 8.280 nan 0.000 0.568 45 V N 0.212 120.188 119.914 0.104 0.000 3.774 45 V HA -0.284 3.836 4.120 0.000 0.000 0.216 45 V C -0.011 176.134 176.094 0.085 0.000 0.441 45 V CA 0.648 63.012 62.300 0.106 0.000 0.985 45 V CB -2.837 29.021 31.823 0.059 0.000 1.085 45 V HN 0.916 nan 8.190 nan 0.000 1.240 46 N N 1.013 119.760 118.700 0.078 0.000 2.479 46 N HA 0.620 5.360 4.740 0.000 0.000 0.257 46 N C -0.240 175.322 175.510 0.086 0.000 1.232 46 N CA 0.208 53.290 53.050 0.054 0.000 0.920 46 N CB 1.327 39.833 38.487 0.032 0.000 1.105 46 N HN 0.539 nan 8.380 nan 0.000 0.444 47 L N 1.288 122.548 121.223 0.062 0.000 2.409 47 L HA 0.484 4.824 4.340 0.000 0.000 0.262 47 L C -0.880 176.018 176.870 0.047 0.000 0.992 47 L CA -1.042 53.844 54.840 0.077 0.000 0.817 47 L CB 2.050 44.146 42.059 0.061 0.000 1.350 47 L HN 0.227 nan 8.230 nan 0.000 0.411 48 L N 3.593 124.848 121.223 0.055 0.000 2.325 48 L HA 0.663 5.003 4.340 0.000 0.000 0.281 48 L C -1.241 175.653 176.870 0.039 0.000 1.004 48 L CA -0.026 54.834 54.840 0.033 0.000 0.823 48 L CB 1.306 43.380 42.059 0.025 0.000 1.236 48 L HN 0.438 nan 8.230 nan 0.000 0.415 49 L N 4.177 125.416 121.223 0.027 0.000 2.342 49 L HA 0.644 4.984 4.340 0.000 0.000 0.271 49 L C -0.196 176.686 176.870 0.021 0.000 1.008 49 L CA -0.685 54.171 54.840 0.027 0.000 0.818 49 L CB 2.089 44.160 42.059 0.021 0.000 1.296 49 L HN 0.579 nan 8.230 nan 0.000 0.427 50 E N 0.497 120.710 120.200 0.022 0.000 2.263 50 E HA 0.222 4.572 4.350 0.000 0.000 0.264 50 E C -1.077 175.535 176.600 0.019 0.000 0.923 50 E CA -0.771 55.640 56.400 0.018 0.000 0.802 50 E CB 1.500 31.210 29.700 0.018 0.000 1.228 50 E HN 0.528 nan 8.360 nan 0.000 0.417 51 D N 0.081 120.491 120.400 0.017 0.000 2.751 51 D HA -0.191 4.449 4.640 0.000 0.000 0.233 51 D C -0.531 175.781 176.300 0.021 0.000 1.149 51 D CA 1.061 55.072 54.000 0.018 0.000 0.682 51 D CB -1.242 39.568 40.800 0.017 0.000 1.068 51 D HN 0.500 nan 8.370 nan 0.000 0.429 52 A N 0.806 123.638 122.820 0.021 0.000 2.386 52 A HA 0.468 4.788 4.320 0.000 0.000 0.248 52 A C 0.754 178.358 177.584 0.033 0.000 1.082 52 A CA 0.015 52.066 52.037 0.024 0.000 0.789 52 A CB 0.695 19.705 19.000 0.018 0.000 1.025 52 A HN 0.278 nan 8.150 nan 0.000 0.490 53 E N 1.237 121.461 120.200 0.040 0.000 2.356 53 E HA 0.527 4.877 4.350 0.000 0.000 0.275 53 E C -1.433 175.210 176.600 0.072 0.000 0.904 53 E CA -0.781 55.656 56.400 0.062 0.000 0.757 53 E CB 1.513 31.248 29.700 0.058 0.000 1.232 53 E HN 0.624 nan 8.360 nan 0.000 0.442 54 E N 1.719 121.986 120.200 0.112 0.000 2.204 54 E HA 0.376 4.726 4.350 0.000 0.000 0.276 54 E C -0.804 175.894 176.600 0.163 0.000 0.974 54 E CA -0.951 55.514 56.400 0.108 0.000 0.815 54 E CB 1.615 31.359 29.700 0.074 0.000 1.119 54 E HN 0.341 nan 8.360 nan 0.000 0.393 55 I N 3.740 124.380 120.570 0.117 0.000 2.328 55 I HA 0.264 4.434 4.170 0.000 0.000 0.287 55 I C -0.497 175.687 176.117 0.112 0.000 1.012 55 I CA 0.037 61.413 61.300 0.127 0.000 1.195 55 I CB 0.623 38.669 38.000 0.077 0.000 1.350 55 I HN 0.345 nan 8.210 nan 0.000 0.464 56 I N 5.515 126.191 120.570 0.177 0.000 2.410 56 I HA 0.305 4.475 4.170 0.000 0.000 0.286 56 I C -0.428 175.766 176.117 0.128 0.000 1.009 56 I CA -0.629 60.727 61.300 0.094 0.000 1.111 56 I CB 1.425 39.403 38.000 -0.036 0.000 1.262 56 I HN 0.488 nan 8.210 nan 0.000 0.443 57 D N 5.318 125.754 120.400 0.060 0.000 2.751 57 D HA -0.202 4.438 4.640 0.000 0.000 0.233 57 D C 1.189 177.530 176.300 0.068 0.000 1.149 57 D CA 1.696 55.729 54.000 0.055 0.000 0.682 57 D CB -0.916 39.919 40.800 0.058 0.000 1.068 57 D HN 1.157 nan 8.370 nan 0.000 0.429 58 G N -0.720 108.119 108.800 0.066 0.000 2.205 58 G HA2 -0.372 3.588 3.960 0.000 0.000 0.261 58 G HA3 -0.372 3.588 3.960 0.000 0.000 0.261 58 G C 0.184 175.115 174.900 0.051 0.000 0.980 58 G CA 0.412 45.542 45.100 0.051 0.000 0.632 58 G HN 0.557 nan 8.290 nan 0.000 0.533 59 N N -0.502 118.257 118.700 0.097 0.000 2.473 59 N HA 0.544 5.284 4.740 0.000 0.000 0.291 59 N C -0.300 175.240 175.510 0.049 0.000 1.083 59 N CA -0.582 52.484 53.050 0.026 0.000 0.951 59 N CB 2.302 40.804 38.487 0.025 0.000 1.164 59 N HN 0.073 nan 8.380 nan 0.000 0.480 60 V N 2.752 122.599 119.914 -0.111 0.000 2.407 60 V HA 0.253 4.373 4.120 0.000 0.000 0.278 60 V C -1.005 174.987 176.094 -0.171 0.000 1.037 60 V CA -0.360 61.921 62.300 -0.032 0.000 0.900 60 V CB -0.091 31.712 31.823 -0.033 0.000 0.983 60 V HN 0.575 nan 8.190 nan 0.000 0.459 61 Y N 2.994 123.301 120.300 0.011 0.000 2.338 61 Y HA 0.580 5.130 4.550 0.000 0.000 0.328 61 Y C 0.548 176.453 175.900 0.009 0.000 0.965 61 Y CA -0.888 57.217 58.100 0.010 0.000 1.208 61 Y CB 1.208 39.675 38.460 0.012 0.000 1.132 61 Y HN 0.634 nan 8.280 nan 0.000 0.469 62 K N 2.751 123.211 120.400 0.100 0.000 2.298 62 K HA 0.489 4.809 4.320 0.000 0.000 0.280 62 K C 0.446 177.090 176.600 0.074 0.000 1.032 62 K CA -0.482 55.845 56.287 0.068 0.000 0.958 62 K CB 0.449 32.968 32.500 0.032 0.000 0.978 62 K HN 0.697 nan 8.250 nan 0.000 0.472 63 R N 0.739 121.272 120.500 0.056 0.000 2.369 63 R HA 0.276 4.616 4.340 0.000 0.000 0.210 63 R C 1.423 177.739 176.300 0.026 0.000 0.881 63 R CA 0.696 56.821 56.100 0.041 0.000 1.031 63 R CB 0.193 30.513 30.300 0.034 0.000 1.184 63 R HN 1.246 nan 8.270 nan 0.000 0.581 64 G N 0.691 109.506 108.800 0.024 0.000 2.554 64 G HA2 -0.295 3.665 3.960 0.000 0.000 0.253 64 G HA3 -0.295 3.665 3.960 0.000 0.000 0.253 64 G C -0.348 174.560 174.900 0.014 0.000 1.172 64 G CA 0.089 45.199 45.100 0.018 0.000 0.950 64 G HN 0.191 nan 8.290 nan 0.000 0.557 65 T N 1.835 116.396 114.554 0.011 0.000 2.832 65 T HA 0.555 4.905 4.350 0.000 0.000 0.296 65 T C 0.264 174.967 174.700 0.005 0.000 0.968 65 T CA 0.977 63.082 62.100 0.008 0.000 1.107 65 T CB 0.880 69.752 68.868 0.006 0.000 0.916 65 T HN 0.675 nan 8.240 nan 0.000 0.517 66 M N 4.214 123.817 119.600 0.004 0.000 2.271 66 M HA 0.516 4.996 4.480 0.000 0.000 0.285 66 M C -1.322 174.977 176.300 -0.003 0.000 1.059 66 M CA -0.938 54.360 55.300 -0.002 0.000 0.940 66 M CB 1.497 34.094 32.600 -0.004 0.000 1.636 66 M HN 0.454 nan 8.290 nan 0.000 0.460 67 V N 2.910 122.819 119.914 -0.008 0.000 2.435 67 V HA 0.818 4.938 4.120 0.000 0.000 0.290 67 V C -0.865 175.219 176.094 -0.015 0.000 1.030 67 V CA -0.613 61.683 62.300 -0.006 0.000 0.881 67 V CB 1.371 33.191 31.823 -0.006 0.000 0.983 67 V HN 0.621 nan 8.190 nan 0.000 0.445 68 V N 5.242 125.150 119.914 -0.010 0.000 2.448 68 V HA 0.520 4.640 4.120 0.000 0.000 0.295 68 V C 0.384 176.471 176.094 -0.012 0.000 1.025 68 V CA -0.740 61.547 62.300 -0.021 0.000 0.859 68 V CB 1.622 33.433 31.823 -0.021 0.000 0.988 68 V HN 0.946 nan 8.190 nan 0.000 0.431 69 R N 2.902 123.389 120.500 -0.022 0.000 2.347 69 R HA 0.250 4.590 4.340 0.000 0.000 0.304 69 R C 1.460 177.756 176.300 -0.008 0.000 1.072 69 R CA 0.293 56.385 56.100 -0.012 0.000 0.980 69 R CB 0.826 31.115 30.300 -0.018 0.000 0.986 69 R HN 0.958 nan 8.270 nan 0.000 0.448 70 G N 2.100 110.904 108.800 0.007 0.000 2.443 70 G HA2 -0.335 3.625 3.960 0.000 0.000 0.219 70 G HA3 -0.335 3.625 3.960 0.000 0.000 0.219 70 G C 1.532 176.436 174.900 0.007 0.000 1.131 70 G CA 0.942 46.050 45.100 0.014 0.000 0.775 70 G HN 0.774 nan 8.290 nan 0.000 0.547 71 E N 1.258 121.460 120.200 0.003 0.000 2.171 71 E HA -0.226 4.124 4.350 0.000 0.000 0.197 71 E C 1.917 178.517 176.600 -0.001 0.000 0.997 71 E CA 1.675 58.077 56.400 0.002 0.000 0.810 71 E CB -0.874 28.826 29.700 -0.000 0.000 0.738 71 E HN 0.738 nan 8.360 nan 0.000 0.467 72 N N -0.906 117.788 118.700 -0.010 0.000 2.280 72 N HA 0.216 4.956 4.740 0.000 0.000 0.192 72 N C -0.335 175.162 175.510 -0.021 0.000 1.109 72 N CA -0.076 52.967 53.050 -0.013 0.000 0.855 72 N CB 1.425 39.899 38.487 -0.021 0.000 0.974 72 N HN 0.234 nan 8.380 nan 0.000 0.482 73 V N 1.750 121.650 119.914 -0.022 0.000 2.508 73 V HA 0.057 4.177 4.120 0.000 0.000 0.281 73 V C 1.234 177.312 176.094 -0.027 0.000 1.041 73 V CA 0.117 62.393 62.300 -0.040 0.000 1.016 73 V CB 1.167 32.974 31.823 -0.026 0.000 0.984 73 V HN 0.280 nan 8.190 nan 0.000 0.478 74 L N 4.894 126.077 121.223 -0.068 0.000 2.189 74 L HA 0.311 4.651 4.340 0.000 0.000 0.199 74 L C 0.406 177.328 176.870 0.086 0.000 1.074 74 L CA 0.958 55.794 54.840 -0.008 0.000 0.783 74 L CB 0.049 42.086 42.059 -0.038 0.000 0.955 74 L HN 0.729 nan 8.230 nan 0.000 0.460 75 F N -1.590 118.361 119.950 0.002 0.000 2.713 75 F HA 0.714 5.241 4.527 -0.000 0.000 0.311 75 F C -1.321 174.472 175.800 -0.011 0.000 1.141 75 F CA -1.773 56.222 58.000 -0.008 0.000 0.939 75 F CB 1.022 40.017 39.000 -0.008 0.000 1.325 75 F HN -0.276 nan 8.300 nan 0.000 0.453 76 I N 2.093 122.860 120.570 0.328 0.000 2.569 76 I HA 0.619 4.789 4.170 0.000 0.000 0.290 76 I C -1.170 175.084 176.117 0.229 0.000 1.088 76 I CA -0.778 60.638 61.300 0.194 0.000 1.047 76 I CB 2.517 40.541 38.000 0.041 0.000 1.237 76 I HN 0.831 nan 8.210 nan 0.000 0.421 77 S N 5.666 121.493 115.700 0.211 0.000 2.677 77 S HA 0.576 5.046 4.470 0.000 0.000 0.283 77 S C -2.977 171.665 174.600 0.069 0.000 1.159 77 S CA -1.452 56.815 58.200 0.113 0.000 1.001 77 S CB 2.056 65.310 63.200 0.090 0.000 1.032 77 S HN 0.303 nan 8.310 nan 0.000 0.487 78 P HA 0.125 nan 4.420 nan 0.000 0.267 78 P C -0.211 177.103 177.300 0.023 0.000 1.205 78 P CA -0.192 62.919 63.100 0.019 0.000 0.765 78 P CB 0.619 32.319 31.700 0.001 0.000 0.828 79 V N 6.408 126.339 119.914 0.028 0.000 2.529 79 V HA 0.044 4.164 4.120 0.000 0.000 0.292 79 V C -1.198 174.905 176.094 0.016 0.000 1.028 79 V CA -0.707 61.609 62.300 0.027 0.000 1.074 79 V CB -0.751 31.089 31.823 0.029 0.000 0.958 79 V HN 0.628 nan 8.190 nan 0.000 0.481 80 P HA 0.000 nan 4.420 nan 0.000 0.000 80 P CA 0.000 63.103 63.100 0.005 0.000 0.000 80 P CB 0.000 31.701 31.700 0.002 0.000 0.000