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 2qbj_1_S DATA FIRST_RESID 1 DATA SEQUENCE PRSLKKGPFI DLHLLKKVEK AVESGDKKPL RTWSRRSTIF PNMIGLTIAV DATA SEQUENCE HNGRQHVPVF VTDEMVGHKL 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.278 177.300 -0.037 0.000 1.155 1 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 1 P CB 0.000 31.683 31.700 -0.029 0.000 0.726 2 R N -0.957 119.521 120.500 -0.037 0.000 1.654 2 R HA 0.049 4.389 4.340 -0.000 0.000 0.396 2 R C -0.549 175.749 176.300 -0.002 0.000 1.258 2 R CA 0.836 56.922 56.100 -0.023 0.000 1.036 2 R CB -2.067 28.212 30.300 -0.036 0.000 3.126 2 R HN 0.468 nan 8.270 nan 0.000 0.490 3 S N 2.537 118.241 115.700 0.006 0.000 2.542 3 S HA 0.823 5.293 4.470 -0.000 0.000 0.293 3 S C 0.190 174.803 174.600 0.022 0.000 1.089 3 S CA -0.764 57.442 58.200 0.011 0.000 0.961 3 S CB 1.916 65.118 63.200 0.004 0.000 1.062 3 S HN 0.526 nan 8.310 nan 0.000 0.483 4 L N 1.531 122.769 121.223 0.025 0.000 4.061 4 L HA 0.114 4.454 4.340 -0.000 0.000 0.403 4 L C -0.241 176.646 176.870 0.028 0.000 1.233 4 L CA -0.049 54.810 54.840 0.032 0.000 1.323 4 L CB -0.259 41.837 42.059 0.062 0.000 1.460 4 L HN 0.768 nan 8.230 nan 0.000 0.601 5 K N 0.595 121.007 120.400 0.020 0.000 1.795 5 K HA -0.231 4.089 4.320 -0.000 0.000 0.138 5 K C -0.383 176.231 176.600 0.024 0.000 1.027 5 K CA 1.795 58.093 56.287 0.017 0.000 0.303 5 K CB -1.028 31.480 32.500 0.013 0.000 0.699 5 K HN -0.046 nan 8.250 nan 0.000 0.789 6 K N 1.611 122.027 120.400 0.026 0.000 2.414 6 K HA 0.572 4.892 4.320 -0.000 0.000 0.251 6 K C -0.186 176.441 176.600 0.045 0.000 1.037 6 K CA 0.251 56.556 56.287 0.031 0.000 0.980 6 K CB 0.988 33.503 32.500 0.025 0.000 1.280 6 K HN 0.838 nan 8.250 nan 0.000 0.451 7 G N 3.517 112.354 108.800 0.061 0.000 2.927 7 G HA2 0.032 3.992 3.960 -0.000 0.000 0.233 7 G HA3 0.032 3.992 3.960 -0.000 0.000 0.233 7 G C -2.898 172.084 174.900 0.137 0.000 3.757 7 G CA -0.951 44.204 45.100 0.092 0.000 0.546 7 G HN 0.211 nan 8.290 nan 0.000 0.384 8 P HA 0.381 nan 4.420 nan 0.000 0.263 8 P C -0.483 176.995 177.300 0.296 0.000 1.195 8 P CA 0.102 63.307 63.100 0.175 0.000 0.762 8 P CB 0.310 32.062 31.700 0.086 0.000 0.799 9 F N 5.527 125.560 119.950 0.139 0.000 2.538 9 F HA 0.744 5.271 4.527 -0.000 0.000 0.325 9 F C -0.744 175.140 175.800 0.140 0.000 1.066 9 F CA -1.116 56.957 58.000 0.121 0.000 0.946 9 F CB 1.158 40.197 39.000 0.066 0.000 1.199 9 F HN 0.254 nan 8.300 nan 0.000 0.473 10 I N 0.951 120.769 120.570 -1.253 0.000 2.722 10 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 10 I C -1.488 173.910 176.117 -1.197 0.000 1.267 10 I CA -0.985 59.684 61.300 -1.052 0.000 1.036 10 I CB 1.845 39.607 38.000 -0.398 0.000 1.281 10 I HN 0.487 nan 8.210 nan 0.000 0.423 11 D N 3.912 123.778 120.400 -0.890 0.000 2.443 11 D HA 0.095 4.735 4.640 -0.000 0.000 0.234 11 D C 1.188 177.159 176.300 -0.549 0.000 1.172 11 D CA 0.141 53.771 54.000 -0.616 0.000 0.878 11 D CB 1.141 41.553 40.800 -0.647 0.000 1.204 11 D HN 0.575 nan 8.370 nan 0.000 0.453 12 L N 1.671 122.621 121.223 -0.455 0.000 2.042 12 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 12 L C 2.123 178.921 176.870 -0.119 0.000 1.076 12 L CA 1.243 55.959 54.840 -0.207 0.000 0.749 12 L CB -0.404 41.632 42.059 -0.037 0.000 0.893 12 L HN 0.591 nan 8.230 nan 0.000 0.432 13 H N 0.418 119.491 119.070 0.005 0.000 2.296 13 H HA -0.284 4.272 4.556 -0.000 0.000 0.291 13 H C 2.238 177.564 175.328 -0.003 0.000 1.074 13 H CA 2.117 58.182 56.048 0.028 0.000 1.176 13 H CB -1.420 28.394 29.762 0.087 0.000 1.357 13 H HN 0.434 nan 8.280 nan 0.000 0.520 14 L N -0.649 120.614 121.223 0.067 0.000 2.127 14 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 14 L C 2.732 179.552 176.870 -0.083 0.000 1.089 14 L CA 1.314 56.150 54.840 -0.007 0.000 0.757 14 L CB -0.878 41.160 42.059 -0.036 0.000 0.899 14 L HN 0.096 nan 8.230 nan 0.000 0.434 15 L N -0.011 121.125 121.223 -0.144 0.000 1.970 15 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 15 L C 2.746 179.547 176.870 -0.114 0.000 1.071 15 L CA 1.543 56.270 54.840 -0.189 0.000 0.751 15 L CB -0.297 41.638 42.059 -0.208 0.000 0.889 15 L HN 0.272 nan 8.230 nan 0.000 0.432 16 K N -0.117 120.247 120.400 -0.060 0.000 2.211 16 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 16 K C 2.042 178.631 176.600 -0.018 0.000 1.050 16 K CA 0.936 57.206 56.287 -0.030 0.000 0.945 16 K CB -0.148 32.353 32.500 0.001 0.000 0.732 16 K HN 0.336 nan 8.250 nan 0.000 0.451 17 K N 0.578 120.973 120.400 -0.008 0.000 2.031 17 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 17 K C 2.119 178.709 176.600 -0.017 0.000 1.049 17 K CA 0.577 56.865 56.287 0.001 0.000 0.939 17 K CB -0.475 32.039 32.500 0.023 0.000 0.717 17 K HN -0.044 nan 8.250 nan 0.000 0.438 18 V N 1.765 121.656 119.914 -0.037 0.000 2.453 18 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 18 V C 2.303 178.370 176.094 -0.044 0.000 1.048 18 V CA 2.082 64.357 62.300 -0.042 0.000 1.049 18 V CB -0.039 31.746 31.823 -0.064 0.000 0.672 18 V HN 0.288 nan 8.190 nan 0.000 0.457 19 E N 0.497 120.662 120.200 -0.059 0.000 2.051 19 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 19 E C 2.284 178.866 176.600 -0.030 0.000 0.991 19 E CA 1.629 57.999 56.400 -0.051 0.000 0.799 19 E CB -0.452 29.211 29.700 -0.061 0.000 0.748 19 E HN 0.418 nan 8.360 nan 0.000 0.449 20 K N 0.218 120.604 120.400 -0.024 0.000 2.097 20 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 20 K C 1.908 178.500 176.600 -0.013 0.000 1.050 20 K CA 1.126 57.405 56.287 -0.015 0.000 0.938 20 K CB -0.414 32.081 32.500 -0.009 0.000 0.718 20 K HN 0.200 nan 8.250 nan 0.000 0.442 21 A N 0.773 123.585 122.820 -0.013 0.000 2.024 21 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 21 A C 2.326 179.904 177.584 -0.011 0.000 1.164 21 A CA 1.632 53.663 52.037 -0.010 0.000 0.643 21 A CB -0.513 18.482 19.000 -0.009 0.000 0.806 21 A HN 0.128 nan 8.150 nan 0.000 0.451 22 V N 0.855 120.761 119.914 -0.013 0.000 2.295 22 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 22 V C 2.577 178.665 176.094 -0.010 0.000 1.049 22 V CA 2.510 64.804 62.300 -0.011 0.000 1.024 22 V CB -1.051 30.765 31.823 -0.012 0.000 0.648 22 V HN 0.917 nan 8.190 nan 0.000 0.447 23 E N 1.947 122.141 120.200 -0.010 0.000 2.033 23 E HA -0.164 4.186 4.350 -0.000 0.000 0.189 23 E C 2.086 178.681 176.600 -0.009 0.000 0.979 23 E CA 1.520 57.915 56.400 -0.009 0.000 0.802 23 E CB -0.909 28.786 29.700 -0.008 0.000 0.763 23 E HN 0.594 nan 8.360 nan 0.000 0.449 24 S N 0.067 115.762 115.700 -0.009 0.000 2.469 24 S HA 0.116 4.586 4.470 -0.000 0.000 0.238 24 S C 1.325 175.919 174.600 -0.010 0.000 0.998 24 S CA 0.284 58.479 58.200 -0.008 0.000 0.957 24 S CB -1.005 62.191 63.200 -0.007 0.000 0.764 24 S HN 0.824 nan 8.310 nan 0.000 0.514 25 G N 0.745 109.538 108.800 -0.011 0.000 2.660 25 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.215 25 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.215 25 G C -1.324 173.567 174.900 -0.014 0.000 1.345 25 G CA -0.312 44.780 45.100 -0.013 0.000 0.877 25 G HN 0.428 nan 8.290 nan 0.000 0.549 26 D N 1.241 121.629 120.400 -0.019 0.000 2.313 26 D HA 0.625 5.265 4.640 -0.000 0.000 0.247 26 D C 0.986 177.275 176.300 -0.019 0.000 1.094 26 D CA 0.734 54.721 54.000 -0.022 0.000 0.925 26 D CB 1.013 41.791 40.800 -0.036 0.000 1.188 26 D HN 0.798 nan 8.370 nan 0.000 0.430 27 K N -0.525 119.866 120.400 -0.014 0.000 2.025 27 K HA 0.135 4.455 4.320 -0.000 0.000 0.277 27 K C -0.951 175.649 176.600 -0.001 0.000 0.566 27 K CA -0.954 55.326 56.287 -0.011 0.000 0.450 27 K CB 0.003 32.498 32.500 -0.009 0.000 1.549 27 K HN 0.198 nan 8.250 nan 0.000 0.497 28 K N 2.554 122.954 120.400 -0.001 0.000 2.380 28 K HA 0.217 4.537 4.320 -0.000 0.000 0.267 28 K C -2.142 174.462 176.600 0.007 0.000 0.990 28 K CA -0.760 55.528 56.287 0.003 0.000 0.946 28 K CB -0.074 32.422 32.500 -0.007 0.000 0.937 28 K HN 0.347 nan 8.250 nan 0.000 0.491 29 P HA 0.093 nan 4.420 nan 0.000 0.285 29 P C -0.434 176.854 177.300 -0.021 0.000 1.282 29 P CA -0.292 62.814 63.100 0.009 0.000 0.778 29 P CB 0.385 32.089 31.700 0.005 0.000 1.222 30 L N -0.289 120.916 121.223 -0.030 0.000 2.318 30 L HA 0.422 4.762 4.340 -0.000 0.000 0.277 30 L C 0.702 177.517 176.870 -0.093 0.000 1.008 30 L CA -0.818 53.998 54.840 -0.041 0.000 0.846 30 L CB 1.071 43.122 42.059 -0.013 0.000 1.220 30 L HN 0.189 nan 8.230 nan 0.000 0.423 31 R N 2.637 123.043 120.500 -0.156 0.000 2.413 31 R HA 0.301 4.641 4.340 -0.000 0.000 0.333 31 R C -0.433 175.665 176.300 -0.337 0.000 1.074 31 R CA 0.263 56.154 56.100 -0.349 0.000 0.982 31 R CB -0.001 30.064 30.300 -0.392 0.000 0.981 31 R HN 0.700 nan 8.270 nan 0.000 0.452 32 T N -0.562 113.763 114.554 -0.382 0.000 2.889 32 T HA 0.329 4.679 4.350 -0.000 0.000 0.315 32 T C 0.101 174.616 174.700 -0.309 0.000 1.291 32 T CA -0.895 61.073 62.100 -0.219 0.000 1.028 32 T CB 0.956 69.876 68.868 0.087 0.000 1.235 32 T HN 0.589 nan 8.240 nan 0.000 0.491 33 W N 0.874 122.255 121.300 0.136 0.000 3.008 33 W HA 0.162 4.822 4.660 -0.000 0.000 0.355 33 W C 1.408 177.995 176.519 0.114 0.000 1.095 33 W CA -0.259 57.134 57.345 0.079 0.000 1.738 33 W CB 0.223 29.670 29.460 -0.022 0.000 1.091 33 W HN 0.857 nan 8.180 nan 0.000 0.574 34 S N 1.187 117.101 115.700 0.357 0.000 3.048 34 S HA -0.082 4.388 4.470 -0.000 0.000 0.254 34 S C 1.566 176.262 174.600 0.160 0.000 1.084 34 S CA -0.127 58.222 58.200 0.249 0.000 1.195 34 S CB -0.694 62.619 63.200 0.188 0.000 0.870 34 S HN 0.416 nan 8.310 nan 0.000 0.483 35 R N 2.156 122.756 120.500 0.165 0.000 2.170 35 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 35 R C 1.940 178.322 176.300 0.137 0.000 1.145 35 R CA 1.565 57.745 56.100 0.133 0.000 0.984 35 R CB -0.818 29.557 30.300 0.125 0.000 0.869 35 R HN 0.657 nan 8.270 nan 0.000 0.455 36 R N 1.079 121.670 120.500 0.152 0.000 2.339 36 R HA 0.166 4.506 4.340 -0.000 0.000 0.199 36 R C -0.189 176.212 176.300 0.168 0.000 1.018 36 R CA 0.319 56.516 56.100 0.163 0.000 1.036 36 R CB 0.090 30.503 30.300 0.189 0.000 0.899 36 R HN 0.033 nan 8.270 nan 0.000 0.473 37 S N 0.857 116.620 115.700 0.104 0.000 2.652 37 S HA 0.244 4.714 4.470 -0.000 0.000 0.270 37 S C 0.003 174.664 174.600 0.102 0.000 1.243 37 S CA -0.627 57.585 58.200 0.021 0.000 0.999 37 S CB 1.747 64.893 63.200 -0.089 0.000 0.973 37 S HN 0.138 nan 8.310 nan 0.000 0.544 38 T N 1.805 116.439 114.554 0.132 0.000 2.918 38 T HA 0.473 4.823 4.350 -0.000 0.000 0.283 38 T C 0.337 175.175 174.700 0.230 0.000 1.001 38 T CA -0.478 61.721 62.100 0.164 0.000 1.041 38 T CB 0.300 69.234 68.868 0.109 0.000 1.028 38 T HN 0.373 nan 8.240 nan 0.000 0.511 39 I N 1.498 122.144 120.570 0.128 0.000 2.532 39 I HA 0.426 4.596 4.170 -0.000 0.000 0.292 39 I C -0.555 175.591 176.117 0.048 0.000 1.014 39 I CA -0.401 60.974 61.300 0.125 0.000 1.340 39 I CB 0.556 38.555 38.000 -0.001 0.000 1.422 39 I HN 0.427 nan 8.210 nan 0.000 0.528 40 F N 4.704 124.632 119.950 -0.037 0.000 2.611 40 F HA 0.427 4.954 4.527 -0.000 0.000 0.324 40 F C -1.545 174.232 175.800 -0.038 0.000 1.061 40 F CA -1.839 56.142 58.000 -0.031 0.000 0.954 40 F CB 1.106 40.088 39.000 -0.030 0.000 1.301 40 F HN 0.267 nan 8.300 nan 0.000 0.482 41 P HA -0.149 nan 4.420 nan 0.000 0.216 41 P C 0.514 177.854 177.300 0.066 0.000 1.153 41 P CA 1.927 65.064 63.100 0.062 0.000 0.848 41 P CB -0.221 31.506 31.700 0.044 0.000 0.787 42 N N -0.303 118.454 118.700 0.095 0.000 2.585 42 N HA -0.090 4.650 4.740 -0.000 0.000 0.188 42 N C 1.641 177.172 175.510 0.035 0.000 1.102 42 N CA 0.611 53.691 53.050 0.049 0.000 0.920 42 N CB -0.614 37.893 38.487 0.032 0.000 0.963 42 N HN 0.204 nan 8.380 nan 0.000 0.447 43 M N 0.278 119.910 119.600 0.054 0.000 2.492 43 M HA 0.216 4.696 4.480 -0.000 0.000 0.255 43 M C 0.868 177.178 176.300 0.016 0.000 1.139 43 M CA -0.180 55.140 55.300 0.033 0.000 1.096 43 M CB 0.348 32.979 32.600 0.051 0.000 1.360 43 M HN 0.144 nan 8.290 nan 0.000 0.480 44 I N 2.112 122.688 120.570 0.010 0.000 2.919 44 I HA -0.098 4.072 4.170 -0.000 0.000 0.303 44 I C 1.233 177.350 176.117 -0.001 0.000 1.221 44 I CA 1.325 62.621 61.300 -0.006 0.000 1.444 44 I CB 0.482 38.475 38.000 -0.011 0.000 1.331 44 I HN 0.682 nan 8.210 nan 0.000 0.572 45 G N 6.140 114.942 108.800 0.004 0.000 2.166 45 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 45 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 45 G C 0.100 175.001 174.900 0.002 0.000 0.986 45 G CA 0.069 45.164 45.100 -0.008 0.000 0.683 45 G HN 0.435 nan 8.290 nan 0.000 0.527 46 L N 0.809 122.056 121.223 0.039 0.000 2.375 46 L HA 0.586 4.926 4.340 -0.000 0.000 0.268 46 L C 0.943 177.894 176.870 0.136 0.000 1.058 46 L CA 0.141 55.011 54.840 0.051 0.000 0.803 46 L CB 1.264 43.341 42.059 0.029 0.000 1.212 46 L HN 0.234 nan 8.230 nan 0.000 0.451 47 T N 1.684 116.314 114.554 0.127 0.000 2.795 47 T HA 0.743 5.093 4.350 -0.000 0.000 0.282 47 T C -0.050 174.699 174.700 0.081 0.000 0.980 47 T CA -0.438 61.780 62.100 0.196 0.000 1.012 47 T CB 1.347 70.321 68.868 0.177 0.000 0.936 47 T HN 0.320 nan 8.240 nan 0.000 0.457 48 I N 1.275 121.870 120.570 0.042 0.000 2.619 48 I HA 0.571 4.741 4.170 -0.000 0.000 0.292 48 I C -0.165 175.931 176.117 -0.035 0.000 1.100 48 I CA -1.497 59.799 61.300 -0.007 0.000 1.043 48 I CB 2.174 40.166 38.000 -0.014 0.000 1.239 48 I HN 0.748 nan 8.210 nan 0.000 0.420 49 A N 6.012 128.803 122.820 -0.048 0.000 3.000 49 A HA 0.562 4.882 4.320 -0.000 0.000 0.315 49 A C -0.261 177.330 177.584 0.011 0.000 1.434 49 A CA -0.413 51.599 52.037 -0.041 0.000 1.108 49 A CB -0.352 18.570 19.000 -0.130 0.000 1.171 49 A HN 0.444 nan 8.150 nan 0.000 0.524 50 V N 4.498 124.401 119.914 -0.018 0.000 2.415 50 V HA 0.035 4.155 4.120 -0.000 0.000 0.267 50 V C 0.980 177.006 176.094 -0.114 0.000 1.042 50 V CA -0.425 61.847 62.300 -0.048 0.000 1.000 50 V CB -0.168 31.645 31.823 -0.016 0.000 1.015 50 V HN 0.823 nan 8.190 nan 0.000 0.478 51 H N 6.500 125.289 119.070 -0.468 0.000 2.871 51 H HA 0.075 4.631 4.556 -0.000 0.000 0.355 51 H C 0.695 175.880 175.328 -0.239 0.000 1.092 51 H CA 0.868 56.521 56.048 -0.657 0.000 1.420 51 H CB 1.095 30.113 29.762 -1.240 0.000 1.400 51 H HN 0.835 nan 8.280 nan 0.000 0.604 52 N N 2.641 120.941 118.700 -0.667 0.000 2.684 52 N HA 0.073 4.813 4.740 -0.000 0.000 0.220 52 N C 1.154 176.489 175.510 -0.290 0.000 1.037 52 N CA 0.692 53.556 53.050 -0.311 0.000 0.975 52 N CB 0.479 38.836 38.487 -0.217 0.000 1.426 52 N HN 0.592 nan 8.380 nan 0.000 0.450 53 G N 0.100 108.579 108.800 -0.536 0.000 3.083 53 G HA2 0.154 4.114 3.960 -0.000 0.000 0.210 53 G HA3 0.154 4.114 3.960 -0.000 0.000 0.210 53 G C 1.366 176.232 174.900 -0.056 0.000 1.571 53 G CA -0.017 45.013 45.100 -0.117 0.000 0.727 53 G HN 0.210 nan 8.290 nan 0.000 0.988 54 R N -0.176 120.226 120.500 -0.164 0.000 2.062 54 R HA 0.401 4.741 4.340 -0.000 0.000 0.218 54 R C 0.972 177.302 176.300 0.050 0.000 1.161 54 R CA 0.824 56.927 56.100 0.005 0.000 0.994 54 R CB -0.093 30.202 30.300 -0.009 0.000 0.888 54 R HN 0.286 nan 8.270 nan 0.000 0.442 55 Q N -0.096 119.622 119.800 -0.137 0.000 3.093 55 Q HA 0.342 4.682 4.340 -0.000 0.000 0.330 55 Q C -0.840 175.041 176.000 -0.197 0.000 0.947 55 Q CA -0.774 55.057 55.803 0.046 0.000 0.801 55 Q CB 0.609 29.413 28.738 0.110 0.000 1.470 55 Q HN 0.143 nan 8.270 nan 0.000 0.498 56 H N -0.193 118.831 119.070 -0.076 0.000 2.496 56 H HA 0.579 5.135 4.556 -0.000 0.000 0.342 56 H C -0.196 175.059 175.328 -0.122 0.000 1.170 56 H CA -0.701 55.267 56.048 -0.135 0.000 1.274 56 H CB 1.365 31.027 29.762 -0.167 0.000 1.538 56 H HN 0.397 nan 8.280 nan 0.000 0.542 57 V N -0.209 119.698 119.914 -0.011 0.000 2.680 57 V HA 0.590 4.710 4.120 -0.000 0.000 0.309 57 V C -2.759 173.294 176.094 -0.069 0.000 1.052 57 V CA -2.563 59.709 62.300 -0.047 0.000 0.908 57 V CB 2.165 33.947 31.823 -0.068 0.000 1.001 57 V HN 0.645 nan 8.190 nan 0.000 0.431 58 P HA 0.444 nan 4.420 nan 0.000 0.274 58 P C -0.749 176.350 177.300 -0.334 0.000 1.231 58 P CA -0.023 62.968 63.100 -0.181 0.000 0.790 58 P CB 1.595 33.194 31.700 -0.168 0.000 0.951 59 V N -1.359 118.308 119.914 -0.412 0.000 3.000 59 V HA 0.535 4.655 4.120 -0.000 0.000 0.300 59 V C -1.381 174.499 176.094 -0.357 0.000 1.251 59 V CA -0.854 61.166 62.300 -0.468 0.000 0.972 59 V CB 1.746 33.444 31.823 -0.209 0.000 1.065 59 V HN 0.195 nan 8.190 nan 0.000 0.431 60 F N 2.463 122.372 119.950 -0.068 0.000 2.359 60 F HA 0.637 5.164 4.527 -0.000 0.000 0.370 60 F C 0.383 176.115 175.800 -0.114 0.000 1.077 60 F CA -1.407 56.549 58.000 -0.073 0.000 1.136 60 F CB 1.210 40.180 39.000 -0.050 0.000 1.387 60 F HN 0.416 nan 8.300 nan 0.000 0.468 61 V N 2.559 122.485 119.914 0.020 0.000 2.790 61 V HA 0.018 4.138 4.120 -0.000 0.000 0.304 61 V C 0.596 176.660 176.094 -0.051 0.000 1.142 61 V CA 0.693 62.941 62.300 -0.087 0.000 1.282 61 V CB 0.027 31.813 31.823 -0.062 0.000 0.877 61 V HN 0.831 nan 8.190 nan 0.000 0.504 62 T N 2.795 117.286 114.554 -0.106 0.000 2.907 62 T HA 0.235 4.585 4.350 -0.000 0.000 0.290 62 T C 0.816 175.470 174.700 -0.077 0.000 1.066 62 T CA -0.306 61.756 62.100 -0.064 0.000 1.012 62 T CB 1.807 70.645 68.868 -0.050 0.000 1.184 62 T HN 0.810 nan 8.240 nan 0.000 0.522 63 D N 1.040 121.409 120.400 -0.052 0.000 2.182 63 D HA -0.200 4.440 4.640 -0.000 0.000 0.193 63 D C 1.576 177.831 176.300 -0.075 0.000 0.999 63 D CA 2.268 56.237 54.000 -0.051 0.000 0.850 63 D CB 0.028 40.808 40.800 -0.034 0.000 0.994 63 D HN 0.661 nan 8.370 nan 0.000 0.450 64 E N 0.644 120.802 120.200 -0.070 0.000 2.267 64 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 64 E C 1.550 178.046 176.600 -0.173 0.000 0.998 64 E CA 0.479 56.824 56.400 -0.092 0.000 0.830 64 E CB -0.816 28.851 29.700 -0.055 0.000 0.751 64 E HN 0.377 nan 8.360 nan 0.000 0.491 65 M N 1.849 121.344 119.600 -0.176 0.000 3.422 65 M HA 0.178 4.658 4.480 -0.000 0.000 0.248 65 M C -0.188 175.960 176.300 -0.253 0.000 1.433 65 M CA -0.017 55.118 55.300 -0.274 0.000 1.592 65 M CB 0.052 32.430 32.600 -0.371 0.000 1.078 65 M HN 0.134 nan 8.290 nan 0.000 0.578 66 V N -0.072 119.716 119.914 -0.210 0.000 3.415 66 V HA 0.384 4.504 4.120 -0.000 0.000 0.204 66 V C 1.668 177.702 176.094 -0.099 0.000 1.365 66 V CA 0.837 63.052 62.300 -0.142 0.000 1.310 66 V CB -1.001 30.742 31.823 -0.133 0.000 1.231 66 V HN 0.495 nan 8.190 nan 0.000 0.538 67 G N 0.162 108.915 108.800 -0.079 0.000 2.740 67 G HA2 0.006 3.966 3.960 -0.000 0.000 0.208 67 G HA3 0.006 3.966 3.960 -0.000 0.000 0.208 67 G C 0.530 175.578 174.900 0.247 0.000 1.148 67 G CA 0.556 45.672 45.100 0.027 0.000 0.795 67 G HN 0.740 nan 8.290 nan 0.000 0.526 68 H N -0.655 118.469 119.070 0.089 0.000 2.559 68 H HA 0.364 4.920 4.556 -0.000 0.000 0.343 68 H C -0.158 175.289 175.328 0.199 0.000 1.209 68 H CA -1.207 54.950 56.048 0.183 0.000 1.287 68 H CB 1.252 31.254 29.762 0.400 0.000 1.650 68 H HN -0.144 nan 8.280 nan 0.000 0.567 69 K N 1.588 122.175 120.400 0.312 0.000 2.218 69 K HA 0.001 4.321 4.320 -0.000 0.000 0.276 69 K C 0.844 177.650 176.600 0.342 0.000 1.022 69 K CA -0.201 56.228 56.287 0.237 0.000 0.946 69 K CB 1.527 34.113 32.500 0.143 0.000 1.000 69 K HN 0.363 nan 8.250 nan 0.000 0.468 70 L N 3.391 124.763 121.223 0.249 0.000 2.127 70 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 70 L C 1.831 178.867 176.870 0.276 0.000 1.089 70 L CA 2.262 57.245 54.840 0.239 0.000 0.757 70 L CB -0.688 41.447 42.059 0.126 0.000 0.899 70 L HN 0.902 nan 8.230 nan 0.000 0.434 71 G N -0.381 108.535 108.800 0.193 0.000 2.421 71 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.216 71 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.216 71 G C 1.265 176.221 174.900 0.093 0.000 1.171 71 G CA 0.695 45.874 45.100 0.132 0.000 0.775 71 G HN 0.700 nan 8.290 nan 0.000 0.543 72 E N -0.337 119.885 120.200 0.037 0.000 2.393 72 E HA -0.135 4.215 4.350 -0.000 0.000 0.201 72 E C 0.628 177.045 176.600 -0.305 0.000 1.025 72 E CA 0.586 56.884 56.400 -0.170 0.000 0.856 72 E CB -0.419 29.093 29.700 -0.312 0.000 0.771 72 E HN 0.490 nan 8.360 nan 0.000 0.526 73 F N 1.302 121.265 119.950 0.021 0.000 2.986 73 F HA 0.483 5.010 4.527 -0.000 0.000 0.297 73 F C 0.180 175.966 175.800 -0.024 0.000 1.210 73 F CA -0.239 57.763 58.000 0.004 0.000 1.346 73 F CB 1.131 40.133 39.000 0.005 0.000 1.007 73 F HN 0.063 nan 8.300 nan 0.000 0.512 74 A N 1.306 124.167 122.820 0.069 0.000 2.664 74 A HA 0.393 4.713 4.320 -0.000 0.000 0.300 74 A C -2.738 174.841 177.584 -0.009 0.000 1.210 74 A CA -1.014 51.037 52.037 0.024 0.000 0.863 74 A CB 0.114 19.126 19.000 0.020 0.000 1.464 74 A HN 0.006 nan 8.150 nan 0.000 0.438 75 P HA 0.239 nan 4.420 nan 0.000 0.268 75 P C 0.402 177.687 177.300 -0.025 0.000 1.208 75 P CA 0.377 63.464 63.100 -0.020 0.000 0.777 75 P CB 1.009 32.701 31.700 -0.013 0.000 0.875 76 T N -0.189 114.354 114.554 -0.018 0.000 3.071 76 T HA 0.059 4.409 4.350 -0.000 0.000 0.239 76 T C 0.979 175.673 174.700 -0.010 0.000 0.997 76 T CA 0.034 62.121 62.100 -0.022 0.000 1.134 76 T CB -0.057 68.808 68.868 -0.006 0.000 0.928 76 T HN 0.510 nan 8.240 nan 0.000 0.453 77 R N 1.948 122.449 120.500 0.001 0.000 2.637 77 R HA 0.521 4.861 4.340 -0.000 0.000 0.269 77 R C -0.980 175.340 176.300 0.034 0.000 1.089 77 R CA -0.142 55.967 56.100 0.016 0.000 1.177 77 R CB -0.210 30.098 30.300 0.013 0.000 1.091 77 R HN -0.064 nan 8.270 nan 0.000 0.540 78 T N 1.844 116.430 114.554 0.053 0.000 2.833 78 T HA 0.164 4.514 4.350 -0.000 0.000 0.297 78 T C -1.617 173.165 174.700 0.136 0.000 1.015 78 T CA -0.494 61.647 62.100 0.068 0.000 0.963 78 T CB 0.364 69.254 68.868 0.036 0.000 0.955 78 T HN 0.496 nan 8.240 nan 0.000 0.449 79 Y N 5.439 125.733 120.300 -0.011 0.000 2.402 79 Y HA 0.559 5.109 4.550 -0.000 0.000 0.332 79 Y C 0.506 176.401 175.900 -0.007 0.000 0.960 79 Y CA -1.134 56.960 58.100 -0.009 0.000 1.228 79 Y CB 0.105 38.559 38.460 -0.010 0.000 1.120 79 Y HN 0.637 nan 8.280 nan 0.000 0.491 80 R N 0.000 120.381 120.500 -0.198 0.000 2.786 80 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 80 R CA 0.000 55.922 56.100 -0.296 0.000 0.921 80 R CB 0.000 29.922 30.300 -0.630 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535