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 2qou_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.298 176.300 -0.003 0.000 0.893 2 R CA 0.000 56.093 56.100 -0.013 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 S N 1.956 117.649 115.700 -0.011 0.000 2.784 3 S HA 0.112 4.582 4.470 -0.000 0.000 0.322 3 S C 0.304 174.901 174.600 -0.005 0.000 1.234 3 S CA 0.456 58.651 58.200 -0.007 0.000 1.064 3 S CB 0.088 63.279 63.200 -0.015 0.000 0.787 3 S HN 0.405 nan 8.310 nan 0.000 0.506 4 L N 3.700 124.927 121.223 0.007 0.000 2.318 4 L HA 0.091 4.431 4.340 -0.000 0.000 0.263 4 L C 0.504 177.389 176.870 0.024 0.000 1.461 4 L CA -0.578 54.271 54.840 0.015 0.000 0.749 4 L CB 0.049 42.127 42.059 0.033 0.000 0.917 4 L HN 0.542 nan 8.230 nan 0.000 0.531 5 K N 0.921 121.331 120.400 0.016 0.000 1.989 5 K HA -0.223 4.097 4.320 -0.000 0.000 0.230 5 K C 0.025 176.641 176.600 0.027 0.000 0.947 5 K CA 1.837 58.135 56.287 0.019 0.000 1.009 5 K CB -0.548 31.960 32.500 0.014 0.000 0.725 5 K HN 0.227 nan 8.250 nan 0.000 0.511 6 K N 0.435 120.854 120.400 0.030 0.000 2.324 6 K HA 0.567 4.887 4.320 -0.000 0.000 0.253 6 K C 0.032 176.662 176.600 0.051 0.000 0.932 6 K CA -0.189 56.120 56.287 0.038 0.000 0.799 6 K CB 1.571 34.089 32.500 0.031 0.000 1.154 6 K HN 0.723 nan 8.250 nan 0.000 0.425 7 G N 3.078 111.915 108.800 0.062 0.000 2.858 7 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.272 7 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.272 7 G C -2.680 172.288 174.900 0.114 0.000 1.003 7 G CA -1.156 43.993 45.100 0.082 0.000 1.241 7 G HN 0.342 nan 8.290 nan 0.000 0.569 8 P HA 0.366 nan 4.420 nan 0.000 0.265 8 P C -0.163 177.249 177.300 0.187 0.000 1.193 8 P CA 0.025 63.205 63.100 0.134 0.000 0.765 8 P CB 0.373 32.144 31.700 0.118 0.000 0.823 9 F N 5.347 125.329 119.950 0.054 0.000 2.421 9 F HA 0.612 5.139 4.527 0.000 0.000 0.337 9 F C -0.602 175.254 175.800 0.093 0.000 1.105 9 F CA -0.687 57.351 58.000 0.064 0.000 1.049 9 F CB 0.691 39.716 39.000 0.041 0.000 1.139 9 F HN 0.104 nan 8.300 nan 0.000 0.479 10 I N 3.507 123.559 120.570 -0.863 0.000 2.724 10 I HA 0.210 4.380 4.170 -0.000 0.000 0.284 10 I C -1.242 174.488 176.117 -0.645 0.000 1.388 10 I CA -1.226 59.758 61.300 -0.525 0.000 1.081 10 I CB 0.575 38.601 38.000 0.044 0.000 1.368 10 I HN 0.386 nan 8.210 nan 0.000 0.429 11 D N 4.266 124.348 120.400 -0.531 0.000 2.493 11 D HA 0.111 4.751 4.640 -0.000 0.000 0.240 11 D C 1.173 177.336 176.300 -0.229 0.000 1.142 11 D CA 0.407 54.213 54.000 -0.323 0.000 0.872 11 D CB 1.566 42.350 40.800 -0.027 0.000 1.173 11 D HN 0.720 nan 8.370 nan 0.000 0.467 12 L N 4.050 125.079 121.223 -0.323 0.000 2.083 12 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 12 L C 2.165 178.966 176.870 -0.116 0.000 1.083 12 L CA 0.965 55.669 54.840 -0.226 0.000 0.752 12 L CB -0.215 41.700 42.059 -0.240 0.000 0.899 12 L HN 0.550 nan 8.230 nan 0.000 0.433 13 H N 0.249 119.336 119.070 0.028 0.000 2.371 13 H HA -0.296 4.260 4.556 -0.000 0.000 0.292 13 H C 2.108 177.510 175.328 0.123 0.000 1.066 13 H CA 2.230 58.316 56.048 0.063 0.000 1.153 13 H CB -1.082 28.712 29.762 0.053 0.000 1.375 13 H HN 0.412 nan 8.280 nan 0.000 0.558 14 L N -0.297 121.136 121.223 0.350 0.000 2.610 14 L HA 0.096 4.436 4.340 -0.000 0.000 0.232 14 L C 2.304 179.262 176.870 0.148 0.000 1.149 14 L CA 0.711 55.730 54.840 0.299 0.000 0.872 14 L CB -0.276 42.016 42.059 0.387 0.000 0.992 14 L HN 0.087 nan 8.230 nan 0.000 0.447 15 L N 0.110 121.386 121.223 0.088 0.000 2.023 15 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 15 L C 2.632 179.490 176.870 -0.019 0.000 1.073 15 L CA 1.076 55.922 54.840 0.010 0.000 0.745 15 L CB -0.232 41.797 42.059 -0.049 0.000 0.900 15 L HN 0.255 nan 8.230 nan 0.000 0.435 16 K N 0.320 120.717 120.400 -0.004 0.000 2.152 16 K HA -0.212 4.107 4.320 -0.000 0.000 0.206 16 K C 1.950 178.553 176.600 0.006 0.000 1.048 16 K CA 1.246 57.528 56.287 -0.009 0.000 0.933 16 K CB -0.226 32.279 32.500 0.009 0.000 0.721 16 K HN 0.396 nan 8.250 nan 0.000 0.447 17 K N 0.641 121.064 120.400 0.038 0.000 2.160 17 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 17 K C 2.084 178.692 176.600 0.013 0.000 1.047 17 K CA 0.954 57.265 56.287 0.039 0.000 0.930 17 K CB -0.275 32.268 32.500 0.071 0.000 0.720 17 K HN -0.036 nan 8.250 nan 0.000 0.450 18 V N 1.296 121.209 119.914 -0.001 0.000 2.358 18 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 18 V C 1.849 177.924 176.094 -0.031 0.000 1.047 18 V CA 1.860 64.151 62.300 -0.016 0.000 1.035 18 V CB -0.083 31.722 31.823 -0.030 0.000 0.658 18 V HN 0.248 nan 8.190 nan 0.000 0.452 19 E N -0.371 119.801 120.200 -0.046 0.000 2.409 19 E HA -0.142 4.208 4.350 -0.000 0.000 0.198 19 E C 2.108 178.692 176.600 -0.027 0.000 1.024 19 E CA 0.524 56.896 56.400 -0.047 0.000 0.861 19 E CB -0.089 29.576 29.700 -0.060 0.000 0.788 19 E HN 0.354 nan 8.360 nan 0.000 0.521 20 K N -0.341 120.049 120.400 -0.015 0.000 2.076 20 K HA 0.074 4.394 4.320 -0.000 0.000 0.204 20 K C 1.722 178.318 176.600 -0.006 0.000 1.051 20 K CA 1.098 57.381 56.287 -0.007 0.000 0.949 20 K CB -0.048 32.454 32.500 0.004 0.000 0.726 20 K HN 0.158 nan 8.250 nan 0.000 0.443 21 A N 0.526 123.342 122.820 -0.006 0.000 1.975 21 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 21 A C 2.314 179.893 177.584 -0.008 0.000 1.170 21 A CA 0.858 52.892 52.037 -0.005 0.000 0.656 21 A CB -0.337 18.661 19.000 -0.002 0.000 0.821 21 A HN 0.071 nan 8.150 nan 0.000 0.449 22 V N 1.321 121.227 119.914 -0.013 0.000 2.261 22 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 22 V C 2.677 178.762 176.094 -0.015 0.000 1.047 22 V CA 2.594 64.884 62.300 -0.016 0.000 1.015 22 V CB -0.958 30.850 31.823 -0.025 0.000 0.642 22 V HN 0.894 nan 8.190 nan 0.000 0.446 23 E N 1.815 122.005 120.200 -0.016 0.000 2.072 23 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 23 E C 1.953 178.546 176.600 -0.011 0.000 0.985 23 E CA 1.754 58.146 56.400 -0.014 0.000 0.801 23 E CB -0.839 28.852 29.700 -0.015 0.000 0.750 23 E HN 0.649 nan 8.360 nan 0.000 0.452 24 S N -0.246 115.448 115.700 -0.009 0.000 2.561 24 S HA 0.286 4.756 4.470 -0.000 0.000 0.225 24 S C 1.043 175.639 174.600 -0.008 0.000 0.977 24 S CA -0.093 58.103 58.200 -0.007 0.000 0.926 24 S CB -0.572 62.624 63.200 -0.005 0.000 0.769 24 S HN 0.809 nan 8.310 nan 0.000 0.533 25 G N 1.081 109.876 108.800 -0.009 0.000 2.895 25 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.686 25 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.686 25 G C -1.242 173.653 174.900 -0.008 0.000 1.108 25 G CA -0.690 44.404 45.100 -0.009 0.000 0.761 25 G HN 0.298 nan 8.290 nan 0.000 0.611 26 D N 1.638 122.033 120.400 -0.008 0.000 2.662 26 D HA 0.218 4.858 4.640 -0.000 0.000 0.237 26 D C 1.477 177.774 176.300 -0.005 0.000 1.154 26 D CA 1.321 55.318 54.000 -0.006 0.000 0.861 26 D CB 0.593 41.387 40.800 -0.010 0.000 1.146 26 D HN 0.716 nan 8.370 nan 0.000 0.518 27 K N 2.491 122.890 120.400 -0.001 0.000 3.332 27 K HA 0.247 4.567 4.320 -0.000 0.000 0.254 27 K C 0.251 176.854 176.600 0.005 0.000 1.304 27 K CA -0.549 55.738 56.287 -0.001 0.000 1.215 27 K CB 0.117 32.615 32.500 -0.003 0.000 2.064 27 K HN 0.188 nan 8.250 nan 0.000 0.423 28 K N 2.023 122.426 120.400 0.003 0.000 2.395 28 K HA 0.462 4.782 4.320 -0.000 0.000 0.247 28 K C -2.893 173.706 176.600 -0.003 0.000 0.973 28 K CA -2.082 54.208 56.287 0.005 0.000 0.828 28 K CB 1.947 34.444 32.500 -0.005 0.000 1.272 28 K HN 0.022 nan 8.250 nan 0.000 0.439 29 P HA 0.316 nan 4.420 nan 0.000 0.288 29 P C -0.717 176.543 177.300 -0.067 0.000 1.291 29 P CA -0.430 62.650 63.100 -0.034 0.000 0.766 29 P CB 0.455 32.127 31.700 -0.046 0.000 1.242 30 L N -3.120 118.037 121.223 -0.110 0.000 2.540 30 L HA 0.443 4.783 4.340 -0.000 0.000 0.256 30 L C 0.059 176.758 176.870 -0.285 0.000 1.001 30 L CA -1.055 53.699 54.840 -0.145 0.000 0.843 30 L CB 0.966 42.977 42.059 -0.079 0.000 1.436 30 L HN 0.087 nan 8.230 nan 0.000 0.410 31 R N 0.391 120.672 120.500 -0.365 0.000 2.502 31 R HA 0.476 4.816 4.340 -0.000 0.000 0.292 31 R C -0.829 174.767 176.300 -1.172 0.000 0.998 31 R CA 0.481 56.164 56.100 -0.694 0.000 1.056 31 R CB 0.047 30.135 30.300 -0.352 0.000 0.939 31 R HN 0.625 nan 8.270 nan 0.000 0.411 32 T N 4.201 118.126 114.554 -1.048 0.000 2.893 32 T HA 0.437 4.787 4.350 -0.000 0.000 0.293 32 T C 0.131 174.358 174.700 -0.789 0.000 1.027 32 T CA -0.558 60.934 62.100 -1.014 0.000 0.988 32 T CB 0.842 69.520 68.868 -0.316 0.000 1.043 32 T HN 0.686 nan 8.240 nan 0.000 0.461 33 W N -0.082 121.344 121.300 0.210 0.000 2.576 33 W HA 0.086 4.746 4.660 -0.000 0.000 0.236 33 W C 0.514 177.105 176.519 0.121 0.000 0.989 33 W CA -0.598 56.847 57.345 0.168 0.000 1.254 33 W CB -0.265 29.296 29.460 0.168 0.000 0.857 33 W HN 0.495 nan 8.180 nan 0.000 0.662 34 S N 3.059 119.076 115.700 0.528 0.000 3.870 34 S HA 0.009 4.479 4.470 -0.000 0.000 0.198 34 S C 1.487 176.239 174.600 0.253 0.000 1.336 34 S CA 0.035 58.454 58.200 0.366 0.000 1.049 34 S CB -0.699 62.719 63.200 0.363 0.000 1.412 34 S HN 0.280 nan 8.310 nan 0.000 0.448 35 R N 2.583 123.209 120.500 0.211 0.000 2.117 35 R HA -0.194 4.146 4.340 -0.000 0.000 0.243 35 R C 1.998 178.396 176.300 0.164 0.000 1.143 35 R CA 1.355 57.553 56.100 0.163 0.000 0.968 35 R CB -0.719 29.654 30.300 0.122 0.000 0.863 35 R HN 0.510 nan 8.270 nan 0.000 0.444 36 R N 1.362 121.973 120.500 0.184 0.000 2.341 36 R HA 0.053 4.393 4.340 -0.000 0.000 0.213 36 R C -0.082 176.375 176.300 0.263 0.000 1.082 36 R CA 0.696 56.919 56.100 0.204 0.000 1.017 36 R CB -0.300 30.137 30.300 0.229 0.000 0.860 36 R HN 0.017 nan 8.270 nan 0.000 0.473 37 S N 2.477 118.310 115.700 0.221 0.000 2.498 37 S HA 0.066 4.536 4.470 -0.000 0.000 0.281 37 S C 0.171 174.816 174.600 0.075 0.000 1.265 37 S CA -0.139 58.154 58.200 0.156 0.000 1.071 37 S CB 1.010 64.303 63.200 0.154 0.000 0.894 37 S HN 0.431 nan 8.310 nan 0.000 0.491 38 T N 2.933 117.476 114.554 -0.019 0.000 2.734 38 T HA 0.361 4.711 4.350 -0.000 0.000 0.314 38 T C 0.506 174.889 174.700 -0.527 0.000 1.057 38 T CA -0.449 61.529 62.100 -0.203 0.000 1.047 38 T CB 0.158 68.873 68.868 -0.256 0.000 0.991 38 T HN 0.434 nan 8.240 nan 0.000 0.540 39 I N 0.269 120.531 120.570 -0.513 0.000 2.707 39 I HA 0.588 4.758 4.170 -0.000 0.000 0.309 39 I C -0.746 174.890 176.117 -0.802 0.000 1.001 39 I CA -1.019 59.974 61.300 -0.512 0.000 1.129 39 I CB 1.289 39.216 38.000 -0.122 0.000 1.308 39 I HN 0.523 nan 8.210 nan 0.000 0.466 40 F N 2.213 122.177 119.950 0.023 0.000 2.603 40 F HA 0.430 4.957 4.527 -0.000 0.000 0.317 40 F C -1.759 174.044 175.800 0.005 0.000 1.066 40 F CA -1.945 56.065 58.000 0.016 0.000 0.941 40 F CB 0.487 39.492 39.000 0.009 0.000 1.291 40 F HN 0.243 nan 8.300 nan 0.000 0.472 41 P HA -0.111 nan 4.420 nan 0.000 0.226 41 P C 0.159 177.511 177.300 0.087 0.000 1.153 41 P CA 1.596 64.755 63.100 0.099 0.000 0.777 41 P CB 0.030 31.775 31.700 0.075 0.000 0.794 42 N N -0.712 118.055 118.700 0.112 0.000 2.402 42 N HA 0.002 4.742 4.740 -0.000 0.000 0.174 42 N C 1.911 177.459 175.510 0.064 0.000 1.027 42 N CA 0.455 53.539 53.050 0.058 0.000 0.891 42 N CB -1.251 37.245 38.487 0.015 0.000 1.016 42 N HN -0.040 nan 8.380 nan 0.000 0.439 43 M N 0.555 120.232 119.600 0.128 0.000 2.446 43 M HA 0.047 4.527 4.480 -0.000 0.000 0.263 43 M C 0.635 176.978 176.300 0.071 0.000 1.066 43 M CA 0.355 55.728 55.300 0.122 0.000 1.087 43 M CB -0.095 32.653 32.600 0.247 0.000 1.406 43 M HN 0.306 nan 8.290 nan 0.000 0.459 44 I N 0.697 121.302 120.570 0.059 0.000 3.110 44 I HA -0.134 4.036 4.170 -0.000 0.000 0.305 44 I C 1.123 177.257 176.117 0.029 0.000 1.232 44 I CA 1.089 62.408 61.300 0.031 0.000 1.431 44 I CB 0.370 38.384 38.000 0.023 0.000 1.320 44 I HN 0.588 nan 8.210 nan 0.000 0.583 45 G N 6.678 115.497 108.800 0.031 0.000 2.356 45 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.296 45 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.296 45 G C -0.339 174.590 174.900 0.048 0.000 1.022 45 G CA -0.042 45.072 45.100 0.024 0.000 0.961 45 G HN 0.395 nan 8.290 nan 0.000 0.510 46 L N 0.853 122.131 121.223 0.091 0.000 2.346 46 L HA 0.514 4.854 4.340 -0.000 0.000 0.276 46 L C 1.007 177.972 176.870 0.158 0.000 1.006 46 L CA -0.166 54.728 54.840 0.091 0.000 0.817 46 L CB 1.630 43.719 42.059 0.051 0.000 1.272 46 L HN 0.286 nan 8.230 nan 0.000 0.421 47 T N 2.976 117.623 114.554 0.154 0.000 2.799 47 T HA 0.611 4.961 4.350 -0.000 0.000 0.296 47 T C 0.195 174.903 174.700 0.015 0.000 0.947 47 T CA -0.201 61.994 62.100 0.158 0.000 1.141 47 T CB 0.367 69.320 68.868 0.141 0.000 0.891 47 T HN 0.352 nan 8.240 nan 0.000 0.533 48 I N 1.163 121.691 120.570 -0.070 0.000 2.865 48 I HA 0.632 4.802 4.170 -0.000 0.000 0.302 48 I C -0.421 175.612 176.117 -0.140 0.000 1.140 48 I CA -1.606 59.632 61.300 -0.103 0.000 1.021 48 I CB 2.365 40.309 38.000 -0.094 0.000 1.233 48 I HN 0.717 nan 8.210 nan 0.000 0.427 49 A N 4.642 127.385 122.820 -0.128 0.000 3.082 49 A HA 0.608 4.928 4.320 -0.000 0.000 0.328 49 A C -0.606 176.966 177.584 -0.019 0.000 1.089 49 A CA -0.411 51.572 52.037 -0.089 0.000 0.802 49 A CB 0.236 19.160 19.000 -0.127 0.000 1.138 49 A HN 0.373 nan 8.150 nan 0.000 0.474 50 V N 1.557 121.459 119.914 -0.019 0.000 2.740 50 V HA 0.001 4.121 4.120 -0.000 0.000 0.303 50 V C 0.864 176.957 176.094 -0.002 0.000 1.054 50 V CA 0.065 62.367 62.300 0.003 0.000 1.106 50 V CB 0.367 32.219 31.823 0.049 0.000 0.957 50 V HN 0.830 nan 8.190 nan 0.000 0.486 51 H N 5.277 124.223 119.070 -0.207 0.000 2.955 51 H HA 0.096 4.652 4.556 -0.000 0.000 0.290 51 H C 1.212 176.458 175.328 -0.136 0.000 1.047 51 H CA -0.317 55.514 56.048 -0.363 0.000 1.484 51 H CB 0.542 30.115 29.762 -0.315 0.000 1.501 51 H HN 0.871 nan 8.280 nan 0.000 0.521 52 N N 3.598 122.403 118.700 0.175 0.000 2.236 52 N HA -0.035 4.705 4.740 -0.000 0.000 0.195 52 N C 1.443 177.022 175.510 0.114 0.000 1.048 52 N CA 1.066 54.183 53.050 0.112 0.000 0.927 52 N CB -0.427 38.099 38.487 0.065 0.000 1.112 52 N HN 0.608 nan 8.380 nan 0.000 0.482 53 G N -0.928 107.958 108.800 0.143 0.000 2.649 53 G HA2 0.183 4.143 3.960 -0.000 0.000 0.199 53 G HA3 0.183 4.143 3.960 -0.000 0.000 0.199 53 G C 1.210 176.211 174.900 0.169 0.000 1.085 53 G CA 0.027 45.178 45.100 0.084 0.000 0.804 53 G HN 0.450 nan 8.290 nan 0.000 0.671 54 R N -1.569 119.066 120.500 0.225 0.000 2.663 54 R HA 0.436 4.776 4.340 -0.000 0.000 0.199 54 R C 1.053 177.357 176.300 0.007 0.000 0.870 54 R CA -0.024 56.201 56.100 0.209 0.000 1.040 54 R CB 0.076 30.431 30.300 0.092 0.000 1.524 54 R HN 0.131 nan 8.270 nan 0.000 0.643 55 Q N 0.110 119.837 119.800 -0.121 0.000 3.304 55 Q HA 0.407 4.747 4.340 -0.000 0.000 0.269 55 Q C -0.799 174.928 176.000 -0.455 0.000 1.025 55 Q CA -0.689 54.964 55.803 -0.250 0.000 0.836 55 Q CB 1.356 30.079 28.738 -0.025 0.000 1.831 55 Q HN 0.184 nan 8.270 nan 0.000 0.455 56 H N -1.188 117.760 119.070 -0.204 0.000 2.710 56 H HA 0.613 5.169 4.556 -0.000 0.000 0.361 56 H C -0.685 174.584 175.328 -0.098 0.000 1.175 56 H CA -0.767 55.184 56.048 -0.161 0.000 1.206 56 H CB 1.556 31.183 29.762 -0.224 0.000 1.750 56 H HN 0.259 nan 8.280 nan 0.000 0.553 57 V N -0.812 119.123 119.914 0.035 0.000 2.709 57 V HA 0.581 4.701 4.120 -0.000 0.000 0.308 57 V C -2.814 173.237 176.094 -0.071 0.000 1.062 57 V CA -2.576 59.715 62.300 -0.014 0.000 0.901 57 V CB 2.141 33.962 31.823 -0.004 0.000 1.003 57 V HN 0.638 nan 8.190 nan 0.000 0.425 58 P HA 0.381 nan 4.420 nan 0.000 0.271 58 P C -0.721 176.350 177.300 -0.381 0.000 1.216 58 P CA 0.099 63.045 63.100 -0.257 0.000 0.771 58 P CB 1.438 32.988 31.700 -0.249 0.000 0.864 59 V N 0.464 120.062 119.914 -0.527 0.000 2.969 59 V HA 0.514 4.634 4.120 -0.000 0.000 0.304 59 V C -1.101 174.646 176.094 -0.578 0.000 1.192 59 V CA -0.839 61.145 62.300 -0.527 0.000 0.962 59 V CB 1.766 33.429 31.823 -0.266 0.000 1.045 59 V HN 0.196 nan 8.190 nan 0.000 0.428 60 F N 2.093 121.992 119.950 -0.085 0.000 2.382 60 F HA 0.680 5.207 4.527 0.000 0.000 0.361 60 F C 0.422 176.148 175.800 -0.124 0.000 1.109 60 F CA -1.130 56.821 58.000 -0.082 0.000 1.031 60 F CB 1.537 40.508 39.000 -0.048 0.000 1.234 60 F HN 0.406 nan 8.300 nan 0.000 0.445 61 V N 2.800 122.726 119.914 0.019 0.000 3.061 61 V HA 0.175 4.295 4.120 -0.000 0.000 0.306 61 V C 0.523 176.611 176.094 -0.011 0.000 1.118 61 V CA 0.377 62.637 62.300 -0.068 0.000 1.231 61 V CB 0.378 32.182 31.823 -0.031 0.000 0.956 61 V HN 0.936 nan 8.190 nan 0.000 0.499 62 T N 1.060 115.591 114.554 -0.038 0.000 2.565 62 T HA 0.298 4.648 4.350 -0.000 0.000 0.266 62 T C 0.484 175.177 174.700 -0.011 0.000 0.905 62 T CA -0.486 61.609 62.100 -0.008 0.000 1.122 62 T CB 1.068 69.938 68.868 0.002 0.000 1.437 62 T HN 0.646 nan 8.240 nan 0.000 0.506 63 D N 1.087 121.481 120.400 -0.010 0.000 2.191 63 D HA -0.044 4.596 4.640 -0.000 0.000 0.221 63 D C 1.860 178.141 176.300 -0.032 0.000 1.006 63 D CA 0.960 54.953 54.000 -0.011 0.000 0.910 63 D CB -0.311 40.484 40.800 -0.008 0.000 1.031 63 D HN 0.592 nan 8.370 nan 0.000 0.447 64 E N 1.345 121.517 120.200 -0.047 0.000 2.339 64 E HA -0.190 4.160 4.350 -0.000 0.000 0.201 64 E C 1.868 178.361 176.600 -0.177 0.000 1.015 64 E CA 0.793 57.136 56.400 -0.096 0.000 0.841 64 E CB -0.846 28.797 29.700 -0.095 0.000 0.754 64 E HN 0.388 nan 8.360 nan 0.000 0.508 65 M N 0.804 120.337 119.600 -0.112 0.000 2.460 65 M HA -0.084 4.396 4.480 -0.000 0.000 0.263 65 M C 1.714 178.007 176.300 -0.012 0.000 1.071 65 M CA 0.903 56.166 55.300 -0.061 0.000 1.096 65 M CB -0.556 32.026 32.600 -0.030 0.000 1.408 65 M HN 0.236 nan 8.290 nan 0.000 0.463 66 V N -0.633 119.256 119.914 -0.041 0.000 2.265 66 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 66 V C 2.199 178.266 176.094 -0.044 0.000 1.024 66 V CA 2.394 64.671 62.300 -0.038 0.000 1.038 66 V CB -2.316 29.498 31.823 -0.015 0.000 0.675 66 V HN 0.490 nan 8.190 nan 0.000 0.485 67 G N -0.278 108.514 108.800 -0.013 0.000 2.532 67 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.222 67 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.222 67 G C 0.781 175.747 174.900 0.111 0.000 1.102 67 G CA 1.020 46.134 45.100 0.023 0.000 0.742 67 G HN 0.854 nan 8.290 nan 0.000 0.577 68 H N -0.303 118.781 119.070 0.023 0.000 2.830 68 H HA 0.190 4.746 4.556 0.000 0.000 0.382 68 H C 0.052 175.429 175.328 0.081 0.000 1.423 68 H CA -0.070 56.031 56.048 0.088 0.000 1.464 68 H CB 0.507 30.425 29.762 0.259 0.000 1.495 68 H HN -0.022 nan 8.280 nan 0.000 0.617 69 K N 1.754 122.263 120.400 0.181 0.000 2.292 69 K HA 0.073 4.393 4.320 -0.000 0.000 0.257 69 K C 0.398 177.193 176.600 0.324 0.000 0.940 69 K CA -0.630 55.741 56.287 0.141 0.000 0.811 69 K CB 2.169 34.689 32.500 0.034 0.000 1.120 69 K HN 0.321 nan 8.250 nan 0.000 0.428 70 L N 2.610 124.015 121.223 0.303 0.000 2.351 70 L HA -0.157 4.183 4.340 -0.000 0.000 0.220 70 L C 1.933 179.055 176.870 0.421 0.000 1.127 70 L CA 1.817 56.896 54.840 0.399 0.000 0.786 70 L CB -0.595 41.569 42.059 0.174 0.000 0.914 70 L HN 0.972 nan 8.230 nan 0.000 0.443 71 G N -0.336 108.579 108.800 0.192 0.000 2.421 71 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 71 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 71 G C 1.036 175.899 174.900 -0.061 0.000 1.171 71 G CA 0.570 45.709 45.100 0.066 0.000 0.775 71 G HN 0.665 nan 8.290 nan 0.000 0.543 72 E N -0.119 119.898 120.200 -0.306 0.000 2.352 72 E HA 0.158 4.508 4.350 -0.000 0.000 0.197 72 E C -0.430 175.633 176.600 -0.896 0.000 1.224 72 E CA -0.096 55.948 56.400 -0.593 0.000 1.118 72 E CB -0.545 28.698 29.700 -0.763 0.000 1.198 72 E HN 0.510 nan 8.360 nan 0.000 0.454 73 F N 0.679 120.615 119.950 -0.023 0.000 2.777 73 F HA 0.458 4.985 4.527 0.000 0.000 0.361 73 F C 0.052 175.841 175.800 -0.018 0.000 1.254 73 F CA -0.636 57.357 58.000 -0.012 0.000 1.181 73 F CB 1.581 40.578 39.000 -0.005 0.000 1.082 73 F HN 0.173 nan 8.300 nan 0.000 0.510 74 A N 1.468 124.331 122.820 0.072 0.000 2.392 74 A HA 0.417 4.737 4.320 -0.000 0.000 0.289 74 A C -2.831 174.764 177.584 0.019 0.000 1.309 74 A CA -0.865 51.204 52.037 0.053 0.000 0.920 74 A CB -0.004 19.037 19.000 0.068 0.000 1.395 74 A HN -0.006 nan 8.150 nan 0.000 0.511 75 P HA 0.307 nan 4.420 nan 0.000 0.271 75 P C 0.557 177.865 177.300 0.014 0.000 1.233 75 P CA 0.574 63.675 63.100 0.001 0.000 0.789 75 P CB 0.905 32.610 31.700 0.008 0.000 0.951 76 T N -1.690 112.869 114.554 0.010 0.000 3.151 76 T HA 0.054 4.404 4.350 -0.000 0.000 0.239 76 T C 0.852 175.566 174.700 0.024 0.000 0.979 76 T CA -0.360 61.749 62.100 0.016 0.000 1.194 76 T CB -0.424 68.445 68.868 0.002 0.000 0.982 76 T HN 0.489 nan 8.240 nan 0.000 0.428 77 R N 3.554 124.066 120.500 0.020 0.000 2.637 77 R HA 0.153 4.493 4.340 -0.000 0.000 0.331 77 R C -0.897 175.445 176.300 0.070 0.000 1.166 77 R CA 0.051 56.171 56.100 0.034 0.000 0.993 77 R CB -1.190 29.119 30.300 0.015 0.000 1.012 77 R HN 0.085 nan 8.270 nan 0.000 0.461 78 T N 4.651 119.245 114.554 0.066 0.000 2.800 78 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 78 T C -0.503 174.272 174.700 0.124 0.000 0.939 78 T CA 0.177 62.321 62.100 0.074 0.000 1.199 78 T CB -0.507 68.388 68.868 0.044 0.000 0.899 78 T HN 0.441 nan 8.240 nan 0.000 0.555 79 Y N 4.041 124.340 120.300 -0.002 0.000 2.320 79 Y HA 0.428 4.978 4.550 -0.000 0.000 0.334 79 Y C 0.727 176.627 175.900 -0.001 0.000 1.055 79 Y CA -1.872 56.226 58.100 -0.003 0.000 1.143 79 Y CB 0.600 39.057 38.460 -0.005 0.000 1.193 79 Y HN 0.456 nan 8.280 nan 0.000 0.477 80 R N 0.000 120.218 120.500 -0.470 0.000 2.786 80 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 80 R CA 0.000 55.798 56.100 -0.503 0.000 0.921 80 R CB 0.000 30.133 30.300 -0.279 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535