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 2hhh_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR 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 0.000 177.310 177.300 0.017 0.000 1.155 2 P CA 0.000 63.111 63.100 0.018 0.000 0.800 2 P CB 0.000 31.707 31.700 0.012 0.000 0.726 3 R N 1.799 122.313 120.500 0.023 0.000 3.011 3 R HA 0.383 4.723 4.340 -0.000 0.000 0.283 3 R C 0.259 176.570 176.300 0.019 0.000 0.990 3 R CA 1.311 57.425 56.100 0.022 0.000 1.178 3 R CB -0.152 30.170 30.300 0.036 0.000 1.136 3 R HN 0.430 nan 8.270 nan 0.000 0.500 4 S N -1.374 114.336 115.700 0.017 0.000 2.558 4 S HA 0.341 4.811 4.470 -0.000 0.000 0.277 4 S C -0.389 174.221 174.600 0.016 0.000 1.143 4 S CA -1.053 57.156 58.200 0.016 0.000 0.865 4 S CB 1.212 64.419 63.200 0.012 0.000 1.102 4 S HN 0.537 nan 8.310 nan 0.000 0.454 5 L N 0.674 121.910 121.223 0.022 0.000 3.154 5 L HA 0.403 4.743 4.340 -0.000 0.000 0.280 5 L C 0.721 177.608 176.870 0.028 0.000 1.134 5 L CA -0.087 54.769 54.840 0.026 0.000 1.037 5 L CB -0.015 42.070 42.059 0.043 0.000 1.571 5 L HN 1.047 nan 8.230 nan 0.000 0.576 6 K N 0.513 120.927 120.400 0.025 0.000 8.078 6 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 6 K C -0.276 176.338 176.600 0.023 0.000 1.559 6 K CA 1.266 57.566 56.287 0.022 0.000 0.961 6 K CB -0.937 31.576 32.500 0.021 0.000 0.399 6 K HN 0.141 nan 8.250 nan 0.000 0.476 7 K N 0.615 121.031 120.400 0.027 0.000 2.656 7 K HA 0.575 4.895 4.320 -0.000 0.000 0.241 7 K C -0.328 176.291 176.600 0.032 0.000 0.967 7 K CA -0.034 56.268 56.287 0.025 0.000 0.946 7 K CB 1.798 34.309 32.500 0.019 0.000 1.164 7 K HN 0.826 nan 8.250 nan 0.000 0.459 8 G N 2.017 110.838 108.800 0.035 0.000 2.743 8 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.192 8 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.192 8 G C -0.333 174.606 174.900 0.064 0.000 1.077 8 G CA -0.719 44.404 45.100 0.038 0.000 0.956 8 G HN 0.445 nan 8.290 nan 0.000 0.556 9 V N 0.602 120.552 119.914 0.059 0.000 2.832 9 V HA 0.125 4.245 4.120 -0.000 0.000 0.299 9 V C 0.863 177.031 176.094 0.123 0.000 1.201 9 V CA 0.949 63.304 62.300 0.091 0.000 1.325 9 V CB 0.482 32.343 31.823 0.063 0.000 0.871 9 V HN 0.592 nan 8.190 nan 0.000 0.509 10 F N 5.732 125.688 119.950 0.010 0.000 2.415 10 F HA 0.670 5.197 4.527 -0.000 0.000 0.348 10 F C -0.314 175.493 175.800 0.012 0.000 1.119 10 F CA -0.480 57.524 58.000 0.007 0.000 1.069 10 F CB 1.314 40.320 39.000 0.009 0.000 1.124 10 F HN 0.252 nan 8.300 nan 0.000 0.472 11 V N 5.038 124.850 119.914 -0.171 0.000 2.668 11 V HA 0.167 4.287 4.120 -0.000 0.000 0.304 11 V C -0.997 174.901 176.094 -0.326 0.000 1.071 11 V CA -1.056 61.223 62.300 -0.034 0.000 0.894 11 V CB 1.751 33.555 31.823 -0.032 0.000 1.008 11 V HN 0.594 nan 8.190 nan 0.000 0.425 12 D N 3.543 123.919 120.400 -0.041 0.000 2.382 12 D HA 0.064 4.704 4.640 -0.000 0.000 0.259 12 D C 0.830 176.980 176.300 -0.249 0.000 1.224 12 D CA 0.069 53.962 54.000 -0.178 0.000 0.894 12 D CB 1.447 42.290 40.800 0.071 0.000 1.127 12 D HN 0.788 nan 8.370 nan 0.000 0.487 13 D N 2.033 122.218 120.400 -0.359 0.000 2.393 13 D HA -0.217 4.423 4.640 -0.000 0.000 0.220 13 D C 1.266 177.489 176.300 -0.128 0.000 0.974 13 D CA 1.084 54.948 54.000 -0.228 0.000 0.931 13 D CB -0.089 40.581 40.800 -0.218 0.000 0.889 13 D HN 0.449 nan 8.370 nan 0.000 0.512 14 H N 0.967 120.040 119.070 0.005 0.000 2.340 14 H HA -0.097 4.459 4.556 -0.000 0.000 0.294 14 H C 2.156 177.488 175.328 0.006 0.000 1.056 14 H CA 1.785 57.849 56.048 0.026 0.000 1.185 14 H CB -0.821 28.984 29.762 0.072 0.000 1.379 14 H HN 0.302 nan 8.280 nan 0.000 0.540 15 L N -0.025 121.291 121.223 0.156 0.000 2.376 15 L HA 0.042 4.382 4.340 -0.000 0.000 0.219 15 L C 2.325 179.186 176.870 -0.015 0.000 1.133 15 L CA 0.900 55.765 54.840 0.042 0.000 0.816 15 L CB -1.574 40.498 42.059 0.022 0.000 0.933 15 L HN 0.044 nan 8.230 nan 0.000 0.449 16 L N 1.675 122.886 121.223 -0.019 0.000 1.925 16 L HA -0.187 4.153 4.340 -0.000 0.000 0.215 16 L C 2.676 179.523 176.870 -0.038 0.000 1.082 16 L CA 2.158 56.972 54.840 -0.044 0.000 0.764 16 L CB -1.031 40.986 42.059 -0.071 0.000 0.887 16 L HN 0.648 nan 8.230 nan 0.000 0.432 17 E N -0.485 119.693 120.200 -0.036 0.000 2.526 17 E HA -0.271 4.079 4.350 -0.000 0.000 0.205 17 E C 1.701 178.293 176.600 -0.014 0.000 1.104 17 E CA 1.229 57.614 56.400 -0.025 0.000 0.899 17 E CB -0.317 29.368 29.700 -0.025 0.000 0.838 17 E HN 0.640 nan 8.360 nan 0.000 0.564 18 K N 0.388 120.778 120.400 -0.018 0.000 2.325 18 K HA 0.021 4.341 4.320 -0.000 0.000 0.203 18 K C 2.024 178.594 176.600 -0.049 0.000 1.128 18 K CA 0.578 56.853 56.287 -0.021 0.000 0.931 18 K CB 0.188 32.682 32.500 -0.010 0.000 1.125 18 K HN 0.072 nan 8.250 nan 0.000 0.487 19 V N 2.824 122.687 119.914 -0.086 0.000 2.343 19 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 19 V C 2.172 178.238 176.094 -0.047 0.000 1.051 19 V CA 2.030 64.230 62.300 -0.166 0.000 1.036 19 V CB -0.342 31.341 31.823 -0.233 0.000 0.654 19 V HN 0.468 nan 8.190 nan 0.000 0.451 20 L N -0.510 120.703 121.223 -0.017 0.000 2.093 20 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 20 L C 2.168 179.048 176.870 0.016 0.000 1.085 20 L CA 1.990 56.839 54.840 0.014 0.000 0.755 20 L CB -1.588 40.471 42.059 -0.000 0.000 0.904 20 L HN 0.320 nan 8.230 nan 0.000 0.435 21 E N 0.101 120.303 120.200 0.002 0.000 2.515 21 E HA -0.051 4.299 4.350 -0.000 0.000 0.201 21 E C 1.988 178.598 176.600 0.015 0.000 1.071 21 E CA 0.573 56.977 56.400 0.006 0.000 0.880 21 E CB -0.135 29.564 29.700 -0.001 0.000 0.828 21 E HN 0.613 nan 8.360 nan 0.000 0.540 22 L N 0.203 121.444 121.223 0.029 0.000 2.470 22 L HA 0.038 4.378 4.340 -0.000 0.000 0.219 22 L C 1.678 178.597 176.870 0.081 0.000 1.071 22 L CA 0.083 54.958 54.840 0.060 0.000 0.850 22 L CB 0.016 42.127 42.059 0.086 0.000 1.040 22 L HN 0.040 nan 8.230 nan 0.000 0.475 23 N N 0.758 119.509 118.700 0.084 0.000 2.573 23 N HA -0.078 4.662 4.740 -0.000 0.000 0.187 23 N C 1.629 177.156 175.510 0.027 0.000 1.107 23 N CA 0.996 54.082 53.050 0.059 0.000 0.918 23 N CB 0.233 38.755 38.487 0.058 0.000 0.966 23 N HN 0.296 nan 8.380 nan 0.000 0.448 24 A N 1.691 124.526 122.820 0.025 0.000 1.826 24 A HA -0.065 4.255 4.320 -0.000 0.000 0.214 24 A C 1.168 178.759 177.584 0.012 0.000 1.212 24 A CA 1.131 53.176 52.037 0.014 0.000 0.605 24 A CB -0.258 18.748 19.000 0.011 0.000 0.861 24 A HN 0.102 nan 8.150 nan 0.000 0.447 25 K N 0.732 121.141 120.400 0.015 0.000 3.006 25 K HA 0.433 4.753 4.320 -0.000 0.000 0.265 25 K C 1.002 177.610 176.600 0.013 0.000 1.279 25 K CA 0.589 56.883 56.287 0.013 0.000 1.229 25 K CB -0.689 31.819 32.500 0.013 0.000 1.555 25 K HN 0.713 nan 8.250 nan 0.000 0.300 26 G N 0.557 109.362 108.800 0.007 0.000 2.815 26 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.326 26 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.326 26 G C 0.203 175.103 174.900 0.001 0.000 1.191 26 G CA 0.455 45.553 45.100 -0.004 0.000 0.965 26 G HN 0.417 nan 8.290 nan 0.000 0.564 27 E N -0.050 120.153 120.200 0.005 0.000 2.549 27 E HA 0.722 5.072 4.350 -0.000 0.000 0.200 27 E C 0.395 177.037 176.600 0.071 0.000 0.732 27 E CA -0.466 55.953 56.400 0.032 0.000 0.987 27 E CB 1.545 31.214 29.700 -0.052 0.000 1.810 27 E HN 0.631 nan 8.360 nan 0.000 0.377 28 K N -0.214 120.244 120.400 0.097 0.000 2.128 28 K HA 0.466 4.786 4.320 -0.000 0.000 0.254 28 K C -1.080 175.560 176.600 0.067 0.000 0.872 28 K CA -0.465 55.865 56.287 0.072 0.000 0.733 28 K CB 1.498 34.038 32.500 0.067 0.000 1.521 28 K HN 0.178 nan 8.250 nan 0.000 0.406 29 R N 1.680 122.209 120.500 0.049 0.000 2.576 29 R HA 0.443 4.783 4.340 -0.000 0.000 0.283 29 R C -1.078 175.237 176.300 0.026 0.000 1.493 29 R CA -0.520 55.605 56.100 0.041 0.000 1.170 29 R CB 0.712 31.028 30.300 0.027 0.000 1.189 29 R HN 0.580 nan 8.270 nan 0.000 0.542 30 L N 2.364 123.607 121.223 0.034 0.000 0.584 30 L HA -0.213 4.127 4.340 -0.000 0.000 0.356 30 L C -1.317 175.529 176.870 -0.039 0.000 1.004 30 L CA 0.275 55.116 54.840 0.001 0.000 1.223 30 L CB 0.135 42.187 42.059 -0.012 0.000 0.012 30 L HN 0.537 nan 8.230 nan 0.000 0.091 31 I N 2.013 122.537 120.570 -0.076 0.000 2.841 31 I HA 0.449 4.619 4.170 -0.000 0.000 0.298 31 I C -0.777 175.232 176.117 -0.180 0.000 1.304 31 I CA -0.418 60.810 61.300 -0.121 0.000 1.019 31 I CB 2.131 40.049 38.000 -0.136 0.000 1.282 31 I HN 0.558 nan 8.210 nan 0.000 0.432 32 K N 2.412 122.655 120.400 -0.261 0.000 2.471 32 K HA 0.868 5.188 4.320 -0.000 0.000 0.252 32 K C -1.339 174.979 176.600 -0.471 0.000 0.938 32 K CA -0.529 55.457 56.287 -0.501 0.000 0.796 32 K CB 2.413 34.432 32.500 -0.802 0.000 1.161 32 K HN 0.522 nan 8.250 nan 0.000 0.425 33 T N 2.037 116.341 114.554 -0.416 0.000 3.097 33 T HA 0.219 4.569 4.350 -0.000 0.000 0.332 33 T C -0.161 174.495 174.700 -0.072 0.000 1.269 33 T CA -0.768 61.226 62.100 -0.177 0.000 1.076 33 T CB 0.638 69.520 68.868 0.024 0.000 1.209 33 T HN 0.664 nan 8.240 nan 0.000 0.474 34 W N 1.231 122.599 121.300 0.114 0.000 2.678 34 W HA 0.018 4.678 4.660 -0.000 0.000 0.256 34 W C 1.926 178.529 176.519 0.140 0.000 1.280 34 W CA 0.033 57.451 57.345 0.121 0.000 1.345 34 W CB -0.079 29.378 29.460 -0.005 0.000 1.118 34 W HN 0.617 nan 8.180 nan 0.000 0.629 35 S N 2.439 118.353 115.700 0.355 0.000 3.397 35 S HA -0.091 4.379 4.470 -0.000 0.000 0.242 35 S C 1.735 176.481 174.600 0.242 0.000 1.173 35 S CA 0.048 58.442 58.200 0.322 0.000 1.225 35 S CB -0.691 62.736 63.200 0.379 0.000 1.188 35 S HN 0.304 nan 8.310 nan 0.000 0.459 36 R N 0.610 121.241 120.500 0.219 0.000 2.355 36 R HA -0.028 4.312 4.340 -0.000 0.000 0.219 36 R C 1.605 177.995 176.300 0.150 0.000 1.107 36 R CA 0.332 56.537 56.100 0.174 0.000 1.021 36 R CB -0.344 30.050 30.300 0.157 0.000 0.852 36 R HN 0.357 nan 8.270 nan 0.000 0.475 37 R N 1.679 122.273 120.500 0.156 0.000 2.081 37 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 37 R C 1.113 177.494 176.300 0.136 0.000 1.131 37 R CA 1.301 57.459 56.100 0.097 0.000 0.960 37 R CB -0.548 29.799 30.300 0.077 0.000 0.856 37 R HN 0.405 nan 8.270 nan 0.000 0.436 38 S N 1.299 117.148 115.700 0.248 0.000 2.549 38 S HA 0.065 4.535 4.470 -0.000 0.000 0.286 38 S C 0.231 174.962 174.600 0.218 0.000 1.314 38 S CA -0.468 57.915 58.200 0.305 0.000 1.062 38 S CB 0.864 64.212 63.200 0.247 0.000 0.865 38 S HN 0.100 nan 8.310 nan 0.000 0.498 39 T N 3.209 117.896 114.554 0.222 0.000 2.766 39 T HA 0.357 4.707 4.350 -0.000 0.000 0.295 39 T C 0.388 175.168 174.700 0.134 0.000 1.024 39 T CA -0.430 61.769 62.100 0.165 0.000 1.018 39 T CB 0.085 69.041 68.868 0.146 0.000 1.002 39 T HN 0.636 nan 8.240 nan 0.000 0.532 40 I N 1.883 122.526 120.570 0.121 0.000 2.336 40 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 40 I C -0.097 176.048 176.117 0.046 0.000 0.991 40 I CA -0.920 60.432 61.300 0.086 0.000 1.227 40 I CB 1.278 39.340 38.000 0.102 0.000 1.366 40 I HN 0.343 nan 8.210 nan 0.000 0.466 41 V N 3.632 123.563 119.914 0.028 0.000 2.769 41 V HA 0.495 4.615 4.120 -0.000 0.000 0.312 41 V C -2.239 173.857 176.094 0.004 0.000 1.061 41 V CA -1.976 60.331 62.300 0.012 0.000 0.931 41 V CB 1.415 33.243 31.823 0.009 0.000 1.010 41 V HN 0.419 nan 8.190 nan 0.000 0.433 42 P HA -0.297 nan 4.420 nan 0.000 0.219 42 P C 1.572 178.868 177.300 -0.007 0.000 1.159 42 P CA 2.600 65.692 63.100 -0.014 0.000 0.944 42 P CB -0.001 31.691 31.700 -0.014 0.000 0.792 43 E N -0.639 119.565 120.200 0.007 0.000 2.324 43 E HA -0.246 4.104 4.350 -0.000 0.000 0.205 43 E C 1.701 178.358 176.600 0.096 0.000 1.031 43 E CA 1.679 58.097 56.400 0.030 0.000 0.836 43 E CB -1.347 28.370 29.700 0.027 0.000 0.742 43 E HN 0.410 nan 8.360 nan 0.000 0.491 44 M N 0.876 120.532 119.600 0.093 0.000 2.287 44 M HA 0.018 4.498 4.480 -0.000 0.000 0.266 44 M C 0.881 177.252 176.300 0.118 0.000 1.079 44 M CA 0.174 55.598 55.300 0.206 0.000 1.146 44 M CB -0.052 32.586 32.600 0.063 0.000 1.374 44 M HN -0.215 nan 8.290 nan 0.000 0.435 45 V N 1.932 121.824 119.914 -0.037 0.000 2.960 45 V HA -0.147 3.973 4.120 -0.000 0.000 0.282 45 V C 1.500 177.430 176.094 -0.272 0.000 1.420 45 V CA 1.531 63.743 62.300 -0.146 0.000 1.448 45 V CB -0.849 30.908 31.823 -0.109 0.000 0.886 45 V HN 0.873 nan 8.190 nan 0.000 0.522 46 G N 2.274 110.830 108.800 -0.407 0.000 2.212 46 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.266 46 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.266 46 G C 0.206 174.779 174.900 -0.545 0.000 0.978 46 G CA 0.422 45.222 45.100 -0.501 0.000 0.632 46 G HN 0.859 nan 8.290 nan 0.000 0.537 47 H N 0.080 118.930 119.070 -0.366 0.000 2.508 47 H HA 0.578 5.134 4.556 -0.000 0.000 0.358 47 H C -0.015 175.162 175.328 -0.252 0.000 1.212 47 H CA 0.818 56.727 56.048 -0.233 0.000 1.356 47 H CB 1.264 30.937 29.762 -0.148 0.000 1.525 47 H HN 0.071 nan 8.280 nan 0.000 0.578 48 T N 3.326 117.930 114.554 0.082 0.000 3.401 48 T HA 0.326 4.676 4.350 -0.000 0.000 0.341 48 T C 0.729 175.445 174.700 0.026 0.000 1.674 48 T CA -0.447 61.698 62.100 0.074 0.000 1.600 48 T CB -0.519 68.442 68.868 0.154 0.000 0.974 48 T HN 0.288 nan 8.240 nan 0.000 0.672 49 I N 1.539 122.101 120.570 -0.012 0.000 2.638 49 I HA 0.567 4.737 4.170 -0.000 0.000 0.286 49 I C 0.689 176.788 176.117 -0.029 0.000 1.088 49 I CA -0.895 60.377 61.300 -0.046 0.000 1.397 49 I CB 0.720 38.688 38.000 -0.053 0.000 1.414 49 I HN 0.384 nan 8.210 nan 0.000 0.566 50 A N 6.214 128.990 122.820 -0.073 0.000 2.256 50 A HA 0.637 4.957 4.320 -0.000 0.000 0.317 50 A C -0.270 177.295 177.584 -0.033 0.000 1.318 50 A CA -0.485 51.519 52.037 -0.055 0.000 0.894 50 A CB 0.551 19.480 19.000 -0.119 0.000 1.165 50 A HN 0.478 nan 8.150 nan 0.000 0.525 51 V N 1.741 121.695 119.914 0.066 0.000 3.134 51 V HA 0.266 4.386 4.120 -0.000 0.000 0.313 51 V C -0.273 175.945 176.094 0.207 0.000 1.069 51 V CA -0.493 61.876 62.300 0.115 0.000 1.048 51 V CB 1.232 33.128 31.823 0.123 0.000 1.119 51 V HN 0.763 nan 8.190 nan 0.000 0.461 52 Y N 0.985 121.259 120.300 -0.043 0.000 2.334 52 Y HA 0.346 4.896 4.550 -0.000 0.000 0.328 52 Y C 1.086 176.954 175.900 -0.054 0.000 1.130 52 Y CA -0.749 57.239 58.100 -0.188 0.000 1.163 52 Y CB 1.298 39.548 38.460 -0.350 0.000 1.207 52 Y HN 0.657 nan 8.280 nan 0.000 0.471 53 N N 2.044 120.463 118.700 -0.469 0.000 2.299 53 N HA 0.146 4.886 4.740 -0.000 0.000 0.187 53 N C 0.719 175.962 175.510 -0.444 0.000 1.099 53 N CA 0.571 53.419 53.050 -0.337 0.000 0.867 53 N CB 0.424 38.757 38.487 -0.256 0.000 0.974 53 N HN 1.024 nan 8.380 nan 0.000 0.477 54 G N 1.408 109.613 108.800 -0.993 0.000 2.184 54 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.206 54 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.206 54 G C 0.660 175.200 174.900 -0.601 0.000 0.995 54 G CA 0.511 45.280 45.100 -0.551 0.000 0.651 54 G HN 0.354 nan 8.290 nan 0.000 0.511 55 K N -1.455 118.409 120.400 -0.893 0.000 2.826 55 K HA 0.170 4.490 4.320 -0.000 0.000 0.187 55 K C -0.222 176.162 176.600 -0.360 0.000 1.662 55 K CA 0.011 56.063 56.287 -0.392 0.000 1.307 55 K CB 0.240 32.625 32.500 -0.191 0.000 1.792 55 K HN 0.205 nan 8.250 nan 0.000 0.618 56 Q N 0.689 120.206 119.800 -0.471 0.000 2.301 56 Q HA 0.244 4.584 4.340 -0.000 0.000 0.267 56 Q C -1.063 174.841 176.000 -0.160 0.000 1.035 56 Q CA -0.427 55.253 55.803 -0.205 0.000 0.856 56 Q CB 1.640 30.313 28.738 -0.109 0.000 1.337 56 Q HN 0.238 nan 8.270 nan 0.000 0.450 57 H N 1.484 120.588 119.070 0.057 0.000 2.556 57 H HA 0.200 4.756 4.556 -0.000 0.000 0.240 57 H C -0.279 175.044 175.328 -0.008 0.000 1.543 57 H CA -0.352 55.722 56.048 0.043 0.000 1.287 57 H CB 0.008 29.761 29.762 -0.017 0.000 1.529 57 H HN 0.298 nan 8.280 nan 0.000 0.553 58 V N 2.301 122.280 119.914 0.108 0.000 2.540 58 V HA 0.185 4.305 4.120 -0.000 0.000 0.297 58 V C -2.235 173.898 176.094 0.065 0.000 1.024 58 V CA -1.482 60.860 62.300 0.070 0.000 1.105 58 V CB 0.565 32.422 31.823 0.056 0.000 0.938 58 V HN 0.345 nan 8.190 nan 0.000 0.482 59 P HA 0.364 nan 4.420 nan 0.000 0.275 59 P C -0.835 176.500 177.300 0.059 0.000 1.227 59 P CA -0.208 62.918 63.100 0.043 0.000 0.781 59 P CB 1.570 33.294 31.700 0.040 0.000 0.906 60 V N 3.676 123.622 119.914 0.053 0.000 2.509 60 V HA 0.159 4.279 4.120 -0.000 0.000 0.289 60 V C -0.617 175.504 176.094 0.045 0.000 1.026 60 V CA -0.779 61.548 62.300 0.045 0.000 0.872 60 V CB 0.992 32.831 31.823 0.025 0.000 1.017 60 V HN 0.485 nan 8.190 nan 0.000 0.436 61 Y N 5.771 126.039 120.300 -0.053 0.000 2.486 61 Y HA 0.585 5.135 4.550 -0.000 0.000 0.348 61 Y C 0.060 175.903 175.900 -0.095 0.000 1.000 61 Y CA -0.424 57.647 58.100 -0.049 0.000 1.253 61 Y CB 0.968 39.406 38.460 -0.036 0.000 1.140 61 Y HN 0.687 nan 8.280 nan 0.000 0.526 62 I N 6.238 126.550 120.570 -0.431 0.000 2.575 62 I HA 0.284 4.454 4.170 -0.000 0.000 0.285 62 I C -0.478 175.370 176.117 -0.448 0.000 1.085 62 I CA 0.512 61.586 61.300 -0.377 0.000 1.403 62 I CB 0.800 38.643 38.000 -0.262 0.000 1.409 62 I HN 0.726 nan 8.210 nan 0.000 0.557 63 T N 5.809 120.239 114.554 -0.206 0.000 2.912 63 T HA 0.190 4.540 4.350 -0.000 0.000 0.299 63 T C 0.626 175.291 174.700 -0.058 0.000 1.052 63 T CA -0.282 61.766 62.100 -0.087 0.000 0.996 63 T CB 1.667 70.576 68.868 0.069 0.000 1.070 63 T HN 0.634 nan 8.240 nan 0.000 0.465 64 E N 2.944 123.120 120.200 -0.040 0.000 2.172 64 E HA -0.300 4.050 4.350 -0.000 0.000 0.213 64 E C 1.865 178.459 176.600 -0.009 0.000 1.051 64 E CA 2.577 58.961 56.400 -0.026 0.000 0.860 64 E CB -0.142 29.550 29.700 -0.013 0.000 0.755 64 E HN 0.675 nan 8.360 nan 0.000 0.462 65 N N 0.457 119.164 118.700 0.013 0.000 2.453 65 N HA -0.193 4.546 4.740 -0.000 0.000 0.183 65 N C 1.388 176.936 175.510 0.063 0.000 1.041 65 N CA 1.530 54.602 53.050 0.036 0.000 0.900 65 N CB -0.615 37.906 38.487 0.056 0.000 0.961 65 N HN 0.553 nan 8.380 nan 0.000 0.443 66 M N -1.995 117.636 119.600 0.052 0.000 2.869 66 M HA 0.399 4.879 4.480 -0.000 0.000 0.338 66 M C -0.095 176.247 176.300 0.069 0.000 1.227 66 M CA -0.434 54.953 55.300 0.144 0.000 0.946 66 M CB 0.849 33.466 32.600 0.028 0.000 1.299 66 M HN -0.255 nan 8.290 nan 0.000 0.518 67 V N 0.770 120.677 119.914 -0.011 0.000 2.300 67 V HA 0.013 4.133 4.120 -0.000 0.000 0.241 67 V C 2.650 178.725 176.094 -0.031 0.000 1.034 67 V CA 2.283 64.573 62.300 -0.017 0.000 1.021 67 V CB -1.305 30.500 31.823 -0.030 0.000 0.662 67 V HN 0.740 nan 8.190 nan 0.000 0.458 68 G N 0.500 109.214 108.800 -0.143 0.000 2.681 68 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.224 68 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.224 68 G C 0.776 175.597 174.900 -0.131 0.000 1.100 68 G CA 1.328 46.313 45.100 -0.191 0.000 0.743 68 G HN 0.582 nan 8.290 nan 0.000 0.612 69 H N -0.012 119.159 119.070 0.168 0.000 2.408 69 H HA 0.415 4.971 4.556 -0.000 0.000 0.352 69 H C 0.114 175.572 175.328 0.216 0.000 1.607 69 H CA 0.068 56.232 56.048 0.193 0.000 1.445 69 H CB 0.384 30.326 29.762 0.300 0.000 1.664 69 H HN 0.145 nan 8.280 nan 0.000 0.605 70 K N 0.943 121.546 120.400 0.338 0.000 2.323 70 K HA 0.226 4.546 4.320 -0.000 0.000 0.259 70 K C 1.282 178.067 176.600 0.307 0.000 0.947 70 K CA -0.532 55.907 56.287 0.254 0.000 0.819 70 K CB 2.356 34.946 32.500 0.149 0.000 1.109 70 K HN 0.321 nan 8.250 nan 0.000 0.429 71 L N 1.504 122.921 121.223 0.323 0.000 2.107 71 L HA -0.392 3.948 4.340 -0.000 0.000 0.240 71 L C 2.290 179.359 176.870 0.332 0.000 1.115 71 L CA 2.162 57.214 54.840 0.353 0.000 0.840 71 L CB -0.993 41.191 42.059 0.209 0.000 0.935 71 L HN 1.086 nan 8.230 nan 0.000 0.449 72 G N -0.919 107.985 108.800 0.173 0.000 2.562 72 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.223 72 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.223 72 G C 1.247 176.125 174.900 -0.036 0.000 1.102 72 G CA 1.153 46.304 45.100 0.084 0.000 0.742 72 G HN 0.587 nan 8.290 nan 0.000 0.587 73 E N -0.637 119.446 120.200 -0.195 0.000 2.515 73 E HA -0.014 4.336 4.350 -0.000 0.000 0.201 73 E C 0.467 176.580 176.600 -0.812 0.000 1.071 73 E CA 0.283 56.345 56.400 -0.563 0.000 0.880 73 E CB -0.109 29.078 29.700 -0.854 0.000 0.828 73 E HN 0.672 nan 8.360 nan 0.000 0.540 74 F N -0.673 119.282 119.950 0.007 0.000 2.764 74 F HA 0.372 4.899 4.527 -0.000 0.000 0.310 74 F C 0.395 176.206 175.800 0.017 0.000 1.124 74 F CA -0.476 57.531 58.000 0.012 0.000 1.252 74 F CB 1.126 40.145 39.000 0.032 0.000 1.010 74 F HN -0.167 nan 8.300 nan 0.000 0.518 75 A N 1.807 124.682 122.820 0.093 0.000 3.159 75 A HA 0.458 4.778 4.320 -0.000 0.000 0.330 75 A C -2.566 175.025 177.584 0.013 0.000 1.032 75 A CA -1.339 50.739 52.037 0.067 0.000 0.841 75 A CB -0.308 18.740 19.000 0.081 0.000 1.093 75 A HN -0.055 nan 8.150 nan 0.000 0.478 76 P HA -0.017 nan 4.420 nan 0.000 0.260 76 P C 0.763 178.051 177.300 -0.019 0.000 1.172 76 P CA 0.720 63.812 63.100 -0.014 0.000 0.760 76 P CB 0.937 32.636 31.700 -0.002 0.000 0.773 77 T N 3.334 117.873 114.554 -0.024 0.000 2.706 77 T HA -0.040 4.311 4.350 -0.000 0.000 0.255 77 T C 0.938 175.622 174.700 -0.028 0.000 1.048 77 T CA 0.909 62.989 62.100 -0.033 0.000 1.153 77 T CB -0.135 68.717 68.868 -0.027 0.000 0.865 77 T HN 0.471 nan 8.240 nan 0.000 0.414 78 R N 1.742 122.235 120.500 -0.013 0.000 2.641 78 R HA 0.403 4.743 4.340 -0.000 0.000 0.269 78 R C -0.363 175.953 176.300 0.026 0.000 1.074 78 R CA 0.101 56.203 56.100 0.004 0.000 1.133 78 R CB 0.273 30.576 30.300 0.006 0.000 1.029 78 R HN 0.101 nan 8.270 nan 0.000 0.488 79 T N 2.225 116.804 114.554 0.041 0.000 2.788 79 T HA 0.244 4.594 4.350 -0.000 0.000 0.296 79 T C -1.322 173.449 174.700 0.119 0.000 1.009 79 T CA -0.495 61.636 62.100 0.052 0.000 0.949 79 T CB 0.172 69.052 68.868 0.018 0.000 0.946 79 T HN 0.390 nan 8.240 nan 0.000 0.453 80 Y N 3.429 123.719 120.300 -0.016 0.000 2.562 80 Y HA 0.660 5.210 4.550 -0.000 0.000 0.343 80 Y C 0.475 176.368 175.900 -0.011 0.000 1.025 80 Y CA -1.682 56.410 58.100 -0.014 0.000 1.082 80 Y CB 1.167 39.619 38.460 -0.014 0.000 1.264 80 Y HN 0.813 nan 8.280 nan 0.000 0.478 81 R N 0.000 119.771 120.500 -1.215 0.000 2.786 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 81 R CA 0.000 55.503 56.100 -0.994 0.000 0.921 81 R CB 0.000 29.506 30.300 -1.323 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535