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 3iwl_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKHEFSVDMT CGGCAEAVSR VLNKLGGVKY DIDLPNKKVC IESEHSMDTL DATA SEQUENCE LATLKKTGKT VSYLGL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.205 177.300 -0.158 0.000 1.155 2 P CA 0.000 63.029 63.100 -0.119 0.000 0.800 2 P CB 0.000 31.580 31.700 -0.199 0.000 0.726 3 K N 1.171 121.439 120.400 -0.220 0.000 2.339 3 K HA 0.494 4.815 4.320 0.001 0.000 0.264 3 K C -0.739 175.736 176.600 -0.208 0.000 0.986 3 K CA -0.758 55.456 56.287 -0.121 0.000 0.866 3 K CB 0.891 33.363 32.500 -0.046 0.000 1.103 3 K HN 0.436 nan 8.250 nan 0.000 0.441 4 H N 1.645 120.795 119.070 0.134 0.000 2.492 4 H HA 0.211 4.768 4.556 0.001 0.000 0.345 4 H C -0.799 174.559 175.328 0.050 0.000 1.136 4 H CA -0.469 55.651 56.048 0.120 0.000 1.202 4 H CB 2.103 32.023 29.762 0.263 0.000 1.524 4 H HN 0.599 nan 8.280 nan 0.000 0.506 5 E N 2.642 122.813 120.200 -0.049 0.000 2.183 5 E HA 0.399 4.750 4.350 0.001 0.000 0.271 5 E C -1.325 175.110 176.600 -0.276 0.000 0.919 5 E CA -0.555 55.806 56.400 -0.063 0.000 0.781 5 E CB 1.089 30.736 29.700 -0.088 0.000 1.140 5 E HN 0.278 nan 8.360 nan 0.000 0.402 6 F N 1.317 121.336 119.950 0.114 0.000 2.563 6 F HA 0.307 4.836 4.527 0.003 0.000 0.316 6 F C 0.286 176.120 175.800 0.057 0.000 1.076 6 F CA -0.832 57.236 58.000 0.114 0.000 0.921 6 F CB 2.236 41.305 39.000 0.114 0.000 1.209 6 F HN 0.259 nan 8.300 nan 0.000 0.462 7 S N 1.865 117.702 115.700 0.229 0.000 2.475 7 S HA 0.740 5.210 4.470 0.001 0.000 0.281 7 S C -1.138 173.547 174.600 0.142 0.000 1.198 7 S CA -0.380 57.904 58.200 0.139 0.000 1.063 7 S CB 0.446 63.698 63.200 0.087 0.000 0.972 7 S HN 0.418 nan 8.310 nan 0.000 0.486 8 V N 4.679 124.649 119.914 0.094 0.000 2.577 8 V HA 0.307 4.427 4.120 0.001 0.000 0.303 8 V C -0.460 175.654 176.094 0.033 0.000 1.042 8 V CA -0.947 61.385 62.300 0.053 0.000 0.872 8 V CB 1.886 33.724 31.823 0.026 0.000 0.998 8 V HN 0.901 nan 8.190 nan 0.000 0.423 9 D N 5.006 125.419 120.400 0.022 0.000 2.600 9 D HA 0.232 4.873 4.640 0.001 0.000 0.226 9 D C 0.094 176.398 176.300 0.008 0.000 1.119 9 D CA 0.197 54.206 54.000 0.016 0.000 1.051 9 D CB -0.016 40.792 40.800 0.013 0.000 1.106 9 D HN 0.433 nan 8.370 nan 0.000 0.491 10 M N 1.111 120.717 119.600 0.010 0.000 2.180 10 M HA 0.171 4.651 4.480 0.001 0.000 0.358 10 M C 1.430 177.734 176.300 0.008 0.000 1.233 10 M CA -0.367 54.937 55.300 0.006 0.000 1.114 10 M CB 1.792 34.397 32.600 0.009 0.000 1.594 10 M HN 0.012 nan 8.290 nan 0.000 0.467 11 T N 1.369 115.926 114.554 0.005 0.000 2.904 11 T HA 0.067 4.417 4.350 0.001 0.000 0.243 11 T C 0.583 175.287 174.700 0.007 0.000 1.024 11 T CA 0.549 62.653 62.100 0.006 0.000 1.158 11 T CB 0.194 69.064 68.868 0.003 0.000 0.867 11 T HN 0.915 nan 8.240 nan 0.000 0.429 12 C N -0.879 118.425 119.300 0.006 0.000 3.387 12 C HA 0.885 5.346 4.460 0.001 0.000 0.361 12 C C 2.363 177.358 174.990 0.008 0.000 3.137 12 C CA -0.389 58.634 59.018 0.007 0.000 1.405 12 C CB 0.753 28.496 27.740 0.006 0.000 3.576 12 C HN 0.455 nan 8.230 nan 0.000 0.496 13 G N 0.597 109.402 108.800 0.009 0.000 2.469 13 G HA2 0.083 4.043 3.960 0.001 0.000 0.219 13 G HA3 0.083 4.043 3.960 0.001 0.000 0.219 13 G C 1.510 176.415 174.900 0.009 0.000 1.150 13 G CA 1.514 46.621 45.100 0.011 0.000 0.763 13 G HN 1.445 nan 8.290 nan 0.000 0.561 14 G N -0.096 108.707 108.800 0.005 0.000 2.432 14 G HA2 -0.220 3.740 3.960 0.001 0.000 0.219 14 G HA3 -0.220 3.740 3.960 0.001 0.000 0.219 14 G C 1.820 176.718 174.900 -0.004 0.000 1.135 14 G CA 1.337 46.438 45.100 0.001 0.000 0.767 14 G HN 0.488 nan 8.290 nan 0.000 0.550 15 C N 0.763 120.061 119.300 -0.003 0.000 2.466 15 C HA 0.269 4.730 4.460 0.001 0.000 0.278 15 C C 3.509 178.493 174.990 -0.010 0.000 1.288 15 C CA 0.613 59.626 59.018 -0.009 0.000 1.722 15 C CB -0.890 26.847 27.740 -0.005 0.000 2.017 15 C HN 0.559 nan 8.230 nan 0.000 0.488 16 A N 0.930 123.751 122.820 0.002 0.000 1.902 16 A HA -0.210 4.110 4.320 0.001 0.000 0.217 16 A C 2.018 179.607 177.584 0.009 0.000 1.181 16 A CA 1.736 53.779 52.037 0.011 0.000 0.623 16 A CB -0.602 18.415 19.000 0.028 0.000 0.818 16 A HN 0.710 nan 8.150 nan 0.000 0.443 17 E N -0.266 119.940 120.200 0.009 0.000 2.085 17 E HA -0.149 4.201 4.350 0.001 0.000 0.194 17 E C 2.313 178.905 176.600 -0.014 0.000 0.994 17 E CA 0.976 57.381 56.400 0.008 0.000 0.801 17 E CB -0.303 29.402 29.700 0.009 0.000 0.743 17 E HN 0.635 nan 8.360 nan 0.000 0.453 18 A N 0.968 123.772 122.820 -0.026 0.000 1.902 18 A HA -0.143 4.177 4.320 0.001 0.000 0.217 18 A C 2.518 180.056 177.584 -0.076 0.000 1.181 18 A CA 1.155 53.166 52.037 -0.044 0.000 0.623 18 A CB -0.657 18.319 19.000 -0.040 0.000 0.818 18 A HN 0.113 nan 8.150 nan 0.000 0.443 19 V N -0.302 119.560 119.914 -0.086 0.000 2.295 19 V HA -0.233 3.887 4.120 0.001 0.000 0.246 19 V C 2.846 178.801 176.094 -0.231 0.000 1.049 19 V CA 2.381 64.591 62.300 -0.151 0.000 1.024 19 V CB -0.824 30.922 31.823 -0.128 0.000 0.648 19 V HN 0.686 nan 8.190 nan 0.000 0.447 20 S N -0.507 115.098 115.700 -0.157 0.000 2.368 20 S HA -0.225 4.246 4.470 0.001 0.000 0.225 20 S C 2.182 176.720 174.600 -0.104 0.000 1.030 20 S CA 1.619 59.732 58.200 -0.146 0.000 0.999 20 S CB -0.250 63.004 63.200 0.090 0.000 0.844 20 S HN 0.556 nan 8.310 nan 0.000 0.459 21 R N 0.392 120.853 120.500 -0.065 0.000 2.073 21 R HA -0.080 4.260 4.340 0.001 0.000 0.234 21 R C 2.468 178.722 176.300 -0.078 0.000 1.134 21 R CA 1.791 57.864 56.100 -0.046 0.000 0.952 21 R CB -0.860 29.419 30.300 -0.034 0.000 0.850 21 R HN 0.593 nan 8.270 nan 0.000 0.433 22 V N -0.949 118.894 119.914 -0.118 0.000 2.427 22 V HA -0.151 3.969 4.120 0.001 0.000 0.248 22 V C 2.070 178.065 176.094 -0.165 0.000 1.051 22 V CA 1.539 63.759 62.300 -0.133 0.000 1.048 22 V CB -0.683 31.053 31.823 -0.145 0.000 0.666 22 V HN 0.189 nan 8.190 nan 0.000 0.456 23 L N 0.677 121.755 121.223 -0.241 0.000 2.072 23 L HA -0.083 4.258 4.340 0.001 0.000 0.205 23 L C 2.662 179.478 176.870 -0.089 0.000 1.079 23 L CA 2.191 56.872 54.840 -0.266 0.000 0.752 23 L CB -0.911 40.785 42.059 -0.605 0.000 0.906 23 L HN 0.403 nan 8.230 nan 0.000 0.436 24 N N 0.079 118.763 118.700 -0.027 0.000 2.120 24 N HA -0.242 4.498 4.740 0.001 0.000 0.188 24 N C 1.812 177.338 175.510 0.026 0.000 1.024 24 N CA 0.990 54.081 53.050 0.068 0.000 0.852 24 N CB -0.005 38.529 38.487 0.080 0.000 1.003 24 N HN 0.118 nan 8.380 nan 0.000 0.424 25 K N 1.537 121.929 120.400 -0.014 0.000 2.057 25 K HA -0.077 4.243 4.320 0.001 0.000 0.206 25 K C 1.844 178.432 176.600 -0.021 0.000 1.050 25 K CA 0.735 57.012 56.287 -0.017 0.000 0.935 25 K CB -0.499 31.981 32.500 -0.035 0.000 0.715 25 K HN 0.055 nan 8.250 nan 0.000 0.439 26 L N -0.194 120.996 121.223 -0.056 0.000 2.017 26 L HA 0.074 4.414 4.340 0.001 0.000 0.208 26 L C 0.815 177.697 176.870 0.020 0.000 1.073 26 L CA 2.065 56.858 54.840 -0.078 0.000 0.745 26 L CB -0.889 41.041 42.059 -0.214 0.000 0.894 26 L HN 0.497 nan 8.230 nan 0.000 0.432 27 G N -2.321 106.513 108.800 0.057 0.000 2.814 27 G HA2 0.244 4.205 3.960 0.001 0.000 0.677 27 G HA3 0.244 4.205 3.960 0.001 0.000 0.677 27 G C 0.644 175.684 174.900 0.233 0.000 1.429 27 G CA -0.433 44.743 45.100 0.126 0.000 0.868 27 G HN 1.525 nan 8.290 nan 0.000 0.553 28 G N -2.511 106.399 108.800 0.184 0.000 2.273 28 G HA2 0.278 4.238 3.960 0.001 0.000 0.280 28 G HA3 0.278 4.238 3.960 0.001 0.000 0.280 28 G C 0.721 175.759 174.900 0.230 0.000 1.047 28 G CA 1.371 46.575 45.100 0.173 0.000 0.869 28 G HN 2.500 nan 8.290 nan 0.000 0.502 29 V N -3.716 116.330 119.914 0.219 0.000 2.789 29 V HA 0.888 5.008 4.120 0.001 0.000 0.311 29 V C -0.228 175.994 176.094 0.213 0.000 1.073 29 V CA -1.434 61.017 62.300 0.251 0.000 0.921 29 V CB 2.218 34.211 31.823 0.282 0.000 1.009 29 V HN 0.437 nan 8.190 nan 0.000 0.426 30 K N 3.621 124.128 120.400 0.178 0.000 2.425 30 K HA 0.628 4.948 4.320 0.001 0.000 0.259 30 K C -1.556 175.123 176.600 0.132 0.000 0.978 30 K CA -0.596 55.733 56.287 0.070 0.000 0.883 30 K CB 1.366 33.891 32.500 0.042 0.000 1.110 30 K HN 0.936 nan 8.250 nan 0.000 0.436 31 Y N 0.852 121.186 120.300 0.057 0.000 2.576 31 Y HA 0.583 5.133 4.550 -0.001 0.000 0.346 31 Y C -1.222 174.708 175.900 0.050 0.000 1.018 31 Y CA -1.284 56.854 58.100 0.064 0.000 1.050 31 Y CB 1.432 39.928 38.460 0.059 0.000 1.280 31 Y HN 0.496 nan 8.280 nan 0.000 0.474 32 D N 1.597 122.144 120.400 0.245 0.000 2.857 32 D HA 0.419 5.059 4.640 0.001 0.000 0.227 32 D C -1.522 174.903 176.300 0.207 0.000 1.192 32 D CA -0.371 53.730 54.000 0.168 0.000 0.857 32 D CB 2.593 43.433 40.800 0.067 0.000 1.645 32 D HN 0.733 nan 8.370 nan 0.000 0.482 33 I N 1.424 122.105 120.570 0.185 0.000 2.362 33 I HA 0.153 4.323 4.170 0.001 0.000 0.289 33 I C -0.500 175.671 176.117 0.091 0.000 0.994 33 I CA -0.656 60.729 61.300 0.142 0.000 1.158 33 I CB 1.736 39.823 38.000 0.145 0.000 1.315 33 I HN 0.295 nan 8.210 nan 0.000 0.451 34 D N 6.582 127.027 120.400 0.075 0.000 2.485 34 D HA 0.120 4.760 4.640 0.001 0.000 0.229 34 D C 0.571 176.898 176.300 0.045 0.000 1.101 34 D CA -0.460 53.572 54.000 0.054 0.000 0.906 34 D CB 1.237 42.066 40.800 0.048 0.000 1.019 34 D HN 0.381 nan 8.370 nan 0.000 0.516 35 L N 6.166 127.412 121.223 0.040 0.000 2.017 35 L HA 0.087 4.428 4.340 0.001 0.000 0.208 35 L C -0.996 175.889 176.870 0.026 0.000 1.073 35 L CA 1.796 56.655 54.840 0.032 0.000 0.745 35 L CB -1.229 40.847 42.059 0.028 0.000 0.894 35 L HN 0.264 nan 8.230 nan 0.000 0.432 36 P HA -0.134 nan 4.420 nan 0.000 0.216 36 P C 0.734 178.046 177.300 0.019 0.000 1.153 36 P CA 1.588 64.699 63.100 0.019 0.000 0.858 36 P CB -0.115 31.595 31.700 0.017 0.000 0.789 37 N N -1.412 117.302 118.700 0.023 0.000 2.280 37 N HA 0.052 4.793 4.740 0.001 0.000 0.192 37 N C -0.166 175.361 175.510 0.028 0.000 1.109 37 N CA 0.143 53.207 53.050 0.023 0.000 0.855 37 N CB -0.077 38.423 38.487 0.021 0.000 0.974 37 N HN 0.113 nan 8.380 nan 0.000 0.482 38 K N 0.443 120.862 120.400 0.032 0.000 3.150 38 K HA -0.194 4.126 4.320 0.001 0.000 0.267 38 K C -0.713 175.919 176.600 0.052 0.000 1.028 38 K CA 0.822 57.131 56.287 0.037 0.000 0.753 38 K CB -1.139 31.380 32.500 0.031 0.000 1.288 38 K HN 0.267 nan 8.250 nan 0.000 0.473 39 K N 0.156 120.592 120.400 0.060 0.000 2.426 39 K HA 0.620 4.940 4.320 0.001 0.000 0.251 39 K C -0.763 175.899 176.600 0.103 0.000 0.941 39 K CA -0.957 55.379 56.287 0.083 0.000 0.808 39 K CB 2.722 35.260 32.500 0.063 0.000 1.265 39 K HN -0.072 nan 8.250 nan 0.000 0.432 40 V N 1.325 121.330 119.914 0.152 0.000 2.577 40 V HA 0.310 4.431 4.120 0.001 0.000 0.303 40 V C -0.985 175.256 176.094 0.245 0.000 1.042 40 V CA -0.966 61.438 62.300 0.174 0.000 0.872 40 V CB 1.655 33.553 31.823 0.126 0.000 0.998 40 V HN 0.941 nan 8.190 nan 0.000 0.423 41 C N 7.027 126.458 119.300 0.219 0.000 2.351 41 C HA 0.813 5.273 4.460 0.001 0.000 0.326 41 C C -0.429 174.721 174.990 0.266 0.000 1.272 41 C CA -0.336 58.815 59.018 0.222 0.000 1.650 41 C CB -0.469 27.354 27.740 0.138 0.000 2.257 41 C HN 0.825 nan 8.230 nan 0.000 0.505 42 I N 4.956 125.712 120.570 0.311 0.000 2.478 42 I HA 0.376 4.546 4.170 0.001 0.000 0.287 42 I C -0.424 175.858 176.117 0.275 0.000 1.042 42 I CA -0.181 61.310 61.300 0.318 0.000 1.067 42 I CB 1.658 39.869 38.000 0.350 0.000 1.233 42 I HN 0.661 nan 8.210 nan 0.000 0.431 43 E N 5.034 125.357 120.200 0.205 0.000 2.156 43 E HA 0.638 4.988 4.350 0.001 0.000 0.279 43 E C -1.016 175.691 176.600 0.178 0.000 0.965 43 E CA -0.153 56.339 56.400 0.153 0.000 0.789 43 E CB 1.410 31.164 29.700 0.090 0.000 1.098 43 E HN 0.573 nan 8.360 nan 0.000 0.397 44 S N 2.906 118.718 115.700 0.187 0.000 2.595 44 S HA 0.152 4.622 4.470 0.001 0.000 0.270 44 S C -0.694 173.995 174.600 0.148 0.000 1.145 44 S CA -0.651 57.666 58.200 0.195 0.000 0.825 44 S CB 1.279 64.666 63.200 0.312 0.000 1.107 44 S HN 0.578 nan 8.310 nan 0.000 0.461 45 E N 1.288 121.523 120.200 0.058 0.000 2.444 45 E HA 0.140 4.490 4.350 0.001 0.000 0.191 45 E C -0.173 176.415 176.600 -0.020 0.000 1.041 45 E CA -0.046 56.365 56.400 0.017 0.000 0.883 45 E CB -0.088 29.591 29.700 -0.035 0.000 1.024 45 E HN 0.524 nan 8.360 nan 0.000 0.470 46 H N 1.279 120.400 119.070 0.084 0.000 2.771 46 H HA 0.055 4.611 4.556 -0.001 0.000 0.364 46 H C 0.936 176.296 175.328 0.053 0.000 1.133 46 H CA 0.136 56.215 56.048 0.052 0.000 1.423 46 H CB 0.895 30.678 29.762 0.035 0.000 1.425 46 H HN 0.033 nan 8.280 nan 0.000 0.606 47 S N 2.644 118.432 115.700 0.147 0.000 2.579 47 S HA -0.055 4.416 4.470 0.001 0.000 0.275 47 S C 1.639 176.208 174.600 -0.052 0.000 1.345 47 S CA -0.738 57.492 58.200 0.050 0.000 1.031 47 S CB 0.823 64.035 63.200 0.021 0.000 0.892 47 S HN 0.722 nan 8.310 nan 0.000 0.529 48 M N 1.177 120.656 119.600 -0.200 0.000 2.144 48 M HA -0.185 4.295 4.480 0.001 0.000 0.260 48 M C 0.852 177.037 176.300 -0.192 0.000 1.067 48 M CA 2.300 57.364 55.300 -0.394 0.000 1.095 48 M CB -1.763 30.472 32.600 -0.609 0.000 1.365 48 M HN 0.836 nan 8.290 nan 0.000 0.406 49 D N -0.018 120.300 120.400 -0.136 0.000 2.104 49 D HA -0.161 4.479 4.640 0.001 0.000 0.194 49 D C 1.814 178.060 176.300 -0.091 0.000 0.994 49 D CA 2.311 56.254 54.000 -0.094 0.000 0.830 49 D CB -0.616 40.148 40.800 -0.060 0.000 0.959 49 D HN 0.376 nan 8.370 nan 0.000 0.452 50 T N 0.407 114.916 114.554 -0.074 0.000 2.777 50 T HA -0.044 4.306 4.350 0.001 0.000 0.266 50 T C 2.033 176.628 174.700 -0.175 0.000 1.040 50 T CA 0.594 62.638 62.100 -0.093 0.000 1.141 50 T CB -0.296 68.554 68.868 -0.029 0.000 0.868 50 T HN 0.099 nan 8.240 nan 0.000 0.444 51 L N 0.379 121.495 121.223 -0.178 0.000 2.046 51 L HA -0.046 4.294 4.340 0.001 0.000 0.208 51 L C 2.450 179.053 176.870 -0.446 0.000 1.077 51 L CA 0.770 55.435 54.840 -0.291 0.000 0.747 51 L CB -0.592 41.356 42.059 -0.185 0.000 0.896 51 L HN 0.224 nan 8.230 nan 0.000 0.432 52 L N 0.386 121.415 121.223 -0.323 0.000 2.012 52 L HA -0.171 4.169 4.340 0.001 0.000 0.210 52 L C 2.656 179.396 176.870 -0.217 0.000 1.073 52 L CA 2.081 56.757 54.840 -0.274 0.000 0.748 52 L CB -0.704 41.330 42.059 -0.041 0.000 0.891 52 L HN 0.147 nan 8.230 nan 0.000 0.431 53 A N -1.623 121.099 122.820 -0.163 0.000 1.902 53 A HA -0.208 4.112 4.320 0.001 0.000 0.217 53 A C 2.261 179.751 177.584 -0.156 0.000 1.181 53 A CA 2.328 54.286 52.037 -0.131 0.000 0.623 53 A CB -1.243 17.697 19.000 -0.101 0.000 0.818 53 A HN 0.540 nan 8.150 nan 0.000 0.443 54 T N 0.499 114.932 114.554 -0.202 0.000 2.708 54 T HA -0.092 4.258 4.350 0.001 0.000 0.266 54 T C 1.815 176.383 174.700 -0.221 0.000 1.037 54 T CA 1.517 63.490 62.100 -0.211 0.000 1.146 54 T CB -0.400 68.314 68.868 -0.256 0.000 0.865 54 T HN 0.372 nan 8.240 nan 0.000 0.435 55 L N 0.461 121.511 121.223 -0.288 0.000 2.083 55 L HA -0.076 4.264 4.340 0.001 0.000 0.209 55 L C 2.587 179.351 176.870 -0.177 0.000 1.083 55 L CA 1.307 55.985 54.840 -0.271 0.000 0.752 55 L CB -0.463 41.363 42.059 -0.389 0.000 0.899 55 L HN 0.198 nan 8.230 nan 0.000 0.433 56 K N 0.167 120.474 120.400 -0.155 0.000 2.360 56 K HA -0.159 4.161 4.320 0.001 0.000 0.201 56 K C 1.936 178.486 176.600 -0.084 0.000 1.046 56 K CA 0.877 57.105 56.287 -0.098 0.000 0.945 56 K CB -0.021 32.432 32.500 -0.079 0.000 0.750 56 K HN 0.290 nan 8.250 nan 0.000 0.464 57 K N 0.209 120.550 120.400 -0.097 0.000 2.280 57 K HA -0.108 4.212 4.320 0.001 0.000 0.202 57 K C 2.030 178.588 176.600 -0.070 0.000 1.047 57 K CA 1.646 57.885 56.287 -0.080 0.000 0.942 57 K CB -0.138 32.310 32.500 -0.088 0.000 0.739 57 K HN 0.303 nan 8.250 nan 0.000 0.457 58 T N -2.744 111.763 114.554 -0.078 0.000 3.007 58 T HA 0.004 4.355 4.350 0.001 0.000 0.270 58 T C 1.621 176.293 174.700 -0.047 0.000 1.107 58 T CA 0.957 63.019 62.100 -0.064 0.000 1.118 58 T CB -0.144 68.681 68.868 -0.071 0.000 0.889 58 T HN 0.375 nan 8.240 nan 0.000 0.506 59 G N 1.225 109.997 108.800 -0.046 0.000 2.205 59 G HA2 -0.245 3.715 3.960 0.001 0.000 0.261 59 G HA3 -0.245 3.715 3.960 0.001 0.000 0.261 59 G C 0.129 175.013 174.900 -0.027 0.000 0.980 59 G CA 0.187 45.267 45.100 -0.033 0.000 0.632 59 G HN 0.636 nan 8.290 nan 0.000 0.533 60 K N 1.435 121.817 120.400 -0.030 0.000 2.202 60 K HA 0.446 4.767 4.320 0.001 0.000 0.264 60 K C 0.634 177.226 176.600 -0.014 0.000 1.010 60 K CA -0.138 56.137 56.287 -0.020 0.000 0.940 60 K CB 0.241 32.729 32.500 -0.021 0.000 0.983 60 K HN 0.146 nan 8.250 nan 0.000 0.475 61 T N 1.525 116.078 114.554 -0.001 0.000 2.867 61 T HA 0.169 4.520 4.350 0.001 0.000 0.297 61 T C 0.106 174.821 174.700 0.024 0.000 0.989 61 T CA -0.222 61.885 62.100 0.011 0.000 1.159 61 T CB 0.180 69.057 68.868 0.016 0.000 0.928 61 T HN 0.155 nan 8.240 nan 0.000 0.538 62 V N 3.827 123.762 119.914 0.035 0.000 2.656 62 V HA 0.722 4.843 4.120 0.001 0.000 0.307 62 V C -0.018 176.154 176.094 0.130 0.000 1.051 62 V CA -0.831 61.514 62.300 0.075 0.000 0.893 62 V CB 2.128 33.967 31.823 0.027 0.000 0.999 62 V HN 1.078 nan 8.190 nan 0.000 0.426 63 S N 3.352 119.168 115.700 0.194 0.000 2.697 63 S HA 0.752 5.222 4.470 0.001 0.000 0.289 63 S C -1.431 173.358 174.600 0.315 0.000 1.149 63 S CA -0.756 57.573 58.200 0.215 0.000 0.850 63 S CB 2.015 65.289 63.200 0.124 0.000 1.151 63 S HN 0.645 nan 8.310 nan 0.000 0.491 64 Y N 1.065 121.395 120.300 0.050 0.000 2.328 64 Y HA 0.561 5.111 4.550 0.001 0.000 0.337 64 Y C 0.172 175.985 175.900 -0.145 0.000 1.008 64 Y CA -1.405 56.604 58.100 -0.152 0.000 1.129 64 Y CB 0.850 39.214 38.460 -0.159 0.000 1.185 64 Y HN 0.694 nan 8.280 nan 0.000 0.476 65 L N 5.574 126.486 121.223 -0.518 0.000 2.607 65 L HA 0.400 4.740 4.340 0.001 0.000 0.228 65 L C 0.981 177.449 176.870 -0.669 0.000 1.123 65 L CA 0.455 55.030 54.840 -0.441 0.000 0.890 65 L CB -0.528 41.394 42.059 -0.228 0.000 1.103 65 L HN 0.973 nan 8.230 nan 0.000 0.468 66 G N 0.168 108.114 108.800 -1.423 0.000 2.566 66 G HA2 -0.146 3.814 3.960 0.001 0.000 0.599 66 G HA3 -0.146 3.814 3.960 0.001 0.000 0.599 66 G C -0.699 173.869 174.900 -0.553 0.000 1.292 66 G CA -0.885 43.537 45.100 -1.131 0.000 0.922 66 G HN -0.047 nan 8.290 nan 0.000 0.514 67 L N 0.000 121.097 121.223 -0.210 0.000 2.949 67 L HA 0.000 4.340 4.340 0.001 0.000 0.249 67 L CA 0.000 54.774 54.840 -0.110 0.000 0.813 67 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 67 L HN 0.000 nan 8.230 nan 0.000 0.502