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 2deh_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.883 174.900 -0.028 0.000 0.946 2 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 3 K N -0.088 120.289 120.400 -0.038 0.000 2.295 3 K HA 0.556 4.876 4.320 -0.000 0.000 0.270 3 K C -0.864 175.678 176.600 -0.096 0.000 1.011 3 K CA -0.018 56.199 56.287 -0.116 0.000 0.953 3 K CB 1.556 33.951 32.500 -0.175 0.000 0.956 3 K HN 0.191 nan 8.250 nan 0.000 0.477 4 V N 3.703 123.506 119.914 -0.185 0.000 2.577 4 V HA 0.309 4.429 4.120 -0.000 0.000 0.303 4 V C -1.157 174.834 176.094 -0.171 0.000 1.042 4 V CA -0.927 61.327 62.300 -0.076 0.000 0.872 4 V CB 0.989 32.792 31.823 -0.033 0.000 0.998 4 V HN 0.615 nan 8.190 nan 0.000 0.423 5 Y N 2.478 122.782 120.300 0.007 0.000 2.534 5 Y HA 0.694 5.244 4.550 -0.000 0.000 0.329 5 Y C 0.224 176.015 175.900 -0.181 0.000 1.154 5 Y CA -0.743 57.334 58.100 -0.037 0.000 1.192 5 Y CB 1.774 40.331 38.460 0.161 0.000 1.275 5 Y HN 0.502 nan 8.280 nan 0.000 0.491 6 K N 1.296 121.486 120.400 -0.350 0.000 2.426 6 K HA 0.529 4.849 4.320 -0.000 0.000 0.251 6 K C -1.775 174.378 176.600 -0.744 0.000 0.941 6 K CA -0.868 55.093 56.287 -0.544 0.000 0.808 6 K CB 1.407 33.507 32.500 -0.667 0.000 1.265 6 K HN 0.622 nan 8.250 nan 0.000 0.432 7 K N 2.489 122.689 120.400 -0.333 0.000 2.345 7 K HA 0.370 4.690 4.320 -0.000 0.000 0.255 7 K C -0.962 175.628 176.600 -0.016 0.000 0.934 7 K CA -0.970 55.194 56.287 -0.204 0.000 0.801 7 K CB 2.033 34.470 32.500 -0.105 0.000 1.137 7 K HN 0.446 nan 8.250 nan 0.000 0.424 8 V N -0.992 118.986 119.914 0.106 0.000 2.815 8 V HA 0.499 4.619 4.120 -0.000 0.000 0.314 8 V C -0.488 175.639 176.094 0.055 0.000 1.064 8 V CA -0.915 61.457 62.300 0.119 0.000 0.952 8 V CB 1.818 33.750 31.823 0.182 0.000 1.020 8 V HN 0.808 nan 8.190 nan 0.000 0.439 9 E N 2.385 122.609 120.200 0.040 0.000 2.156 9 E HA 0.687 5.037 4.350 -0.000 0.000 0.279 9 E C -1.417 175.193 176.600 0.018 0.000 0.965 9 E CA -0.578 55.837 56.400 0.026 0.000 0.789 9 E CB 1.508 31.223 29.700 0.026 0.000 1.098 9 E HN 0.754 nan 8.360 nan 0.000 0.397 10 L N 2.776 124.004 121.223 0.009 0.000 2.309 10 L HA 0.601 4.941 4.340 -0.000 0.000 0.261 10 L C -0.950 175.918 176.870 -0.004 0.000 1.021 10 L CA -1.290 53.548 54.840 -0.003 0.000 0.823 10 L CB 2.281 44.328 42.059 -0.019 0.000 1.366 10 L HN 0.303 nan 8.230 nan 0.000 0.423 11 V N 0.707 120.616 119.914 -0.008 0.000 2.340 11 V HA 0.430 4.550 4.120 -0.000 0.000 0.277 11 V C 0.345 176.432 176.094 -0.012 0.000 1.017 11 V CA -0.580 61.717 62.300 -0.005 0.000 0.820 11 V CB 1.208 33.032 31.823 0.002 0.000 1.028 11 V HN 0.846 nan 8.190 nan 0.000 0.436 12 G N 2.827 111.614 108.800 -0.022 0.000 2.390 12 G HA2 0.580 4.540 3.960 -0.000 0.000 0.270 12 G HA3 0.580 4.540 3.960 -0.000 0.000 0.270 12 G C 0.116 175.013 174.900 -0.004 0.000 1.211 12 G CA 0.057 45.140 45.100 -0.028 0.000 0.842 12 G HN 0.714 nan 8.290 nan 0.000 0.519 13 T N -1.550 113.005 114.554 0.002 0.000 2.924 13 T HA 0.781 5.131 4.350 -0.000 0.000 0.291 13 T C -0.346 174.374 174.700 0.033 0.000 1.045 13 T CA -0.835 61.282 62.100 0.027 0.000 1.015 13 T CB 2.151 71.031 68.868 0.019 0.000 1.103 13 T HN 1.038 nan 8.240 nan 0.000 0.496 14 S N -0.213 115.531 115.700 0.074 0.000 2.580 14 S HA 0.284 4.754 4.470 -0.000 0.000 0.281 14 S C -0.169 174.524 174.600 0.154 0.000 1.129 14 S CA -0.634 57.612 58.200 0.077 0.000 0.862 14 S CB 1.625 64.849 63.200 0.041 0.000 1.090 14 S HN 0.835 nan 8.310 nan 0.000 0.451 15 E N 1.240 121.510 120.200 0.115 0.000 2.442 15 E HA 0.021 4.371 4.350 -0.000 0.000 0.195 15 E C 0.981 177.697 176.600 0.193 0.000 1.030 15 E CA 0.151 56.636 56.400 0.140 0.000 0.869 15 E CB 0.229 29.968 29.700 0.065 0.000 0.857 15 E HN 0.539 nan 8.360 nan 0.000 0.505 16 E N 0.408 120.681 120.200 0.121 0.000 2.033 16 E HA 0.037 4.387 4.350 -0.000 0.000 0.189 16 E C 1.202 177.785 176.600 -0.028 0.000 0.979 16 E CA 0.934 57.366 56.400 0.053 0.000 0.802 16 E CB 0.138 29.837 29.700 -0.002 0.000 0.763 16 E HN 0.200 nan 8.360 nan 0.000 0.449 17 G N -0.982 107.702 108.800 -0.193 0.000 2.321 17 G HA2 0.214 4.174 3.960 -0.000 0.000 0.296 17 G HA3 0.214 4.174 3.960 -0.000 0.000 0.296 17 G C 0.227 174.761 174.900 -0.609 0.000 1.287 17 G CA -0.455 44.207 45.100 -0.730 0.000 0.846 17 G HN 0.046 nan 8.290 nan 0.000 0.508 18 L N -0.174 120.679 121.223 -0.616 0.000 1.994 18 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 18 L C 2.869 179.638 176.870 -0.168 0.000 1.071 18 L CA 1.961 56.628 54.840 -0.289 0.000 0.745 18 L CB -0.415 41.529 42.059 -0.191 0.000 0.892 18 L HN 0.660 nan 8.230 nan 0.000 0.431 19 E N 0.276 120.386 120.200 -0.151 0.000 2.118 19 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 19 E C 2.214 178.746 176.600 -0.113 0.000 0.992 19 E CA 1.436 57.771 56.400 -0.109 0.000 0.804 19 E CB -0.338 29.315 29.700 -0.078 0.000 0.741 19 E HN 0.477 nan 8.360 nan 0.000 0.458 20 A N 0.996 123.748 122.820 -0.113 0.000 1.877 20 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 20 A C 2.394 179.933 177.584 -0.075 0.000 1.186 20 A CA 1.949 53.936 52.037 -0.083 0.000 0.620 20 A CB -0.964 17.996 19.000 -0.067 0.000 0.822 20 A HN 0.304 nan 8.150 nan 0.000 0.443 21 A N 0.010 122.788 122.820 -0.070 0.000 1.908 21 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 21 A C 2.134 179.665 177.584 -0.088 0.000 1.181 21 A CA 1.575 53.585 52.037 -0.044 0.000 0.627 21 A CB -0.651 18.349 19.000 0.001 0.000 0.818 21 A HN 0.520 nan 8.150 nan 0.000 0.445 22 I N -0.508 119.981 120.570 -0.135 0.000 2.127 22 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 22 I C 2.745 178.720 176.117 -0.237 0.000 1.075 22 I CA 1.434 62.594 61.300 -0.234 0.000 1.334 22 I CB -0.565 37.235 38.000 -0.334 0.000 1.040 22 I HN 0.398 nan 8.210 nan 0.000 0.405 23 Q N 0.724 120.417 119.800 -0.178 0.000 2.124 23 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 23 Q C 2.463 178.400 176.000 -0.105 0.000 0.977 23 Q CA 1.799 57.520 55.803 -0.136 0.000 0.850 23 Q CB -0.457 28.226 28.738 -0.092 0.000 0.901 23 Q HN 0.587 nan 8.270 nan 0.000 0.429 24 A N 1.330 124.098 122.820 -0.087 0.000 1.908 24 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 24 A C 2.357 179.899 177.584 -0.070 0.000 1.181 24 A CA 2.080 54.079 52.037 -0.064 0.000 0.627 24 A CB -0.679 18.293 19.000 -0.046 0.000 0.818 24 A HN 0.393 nan 8.150 nan 0.000 0.445 25 A N -0.551 122.216 122.820 -0.089 0.000 1.930 25 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 25 A C 2.149 179.676 177.584 -0.095 0.000 1.175 25 A CA 1.348 53.334 52.037 -0.086 0.000 0.627 25 A CB -0.486 18.457 19.000 -0.096 0.000 0.815 25 A HN 0.470 nan 8.150 nan 0.000 0.443 26 L N -0.942 120.209 121.223 -0.119 0.000 2.109 26 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 26 L C 3.096 179.920 176.870 -0.077 0.000 1.086 26 L CA 0.920 55.699 54.840 -0.103 0.000 0.760 26 L CB -0.645 41.340 42.059 -0.123 0.000 0.910 26 L HN 0.446 nan 8.230 nan 0.000 0.437 27 A N 0.575 123.353 122.820 -0.071 0.000 1.883 27 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 27 A C 2.360 179.908 177.584 -0.059 0.000 1.186 27 A CA 2.021 54.024 52.037 -0.057 0.000 0.624 27 A CB -0.485 18.485 19.000 -0.050 0.000 0.822 27 A HN 0.301 nan 8.150 nan 0.000 0.444 28 R N 0.161 120.624 120.500 -0.062 0.000 2.115 28 R HA 0.081 4.421 4.340 -0.000 0.000 0.230 28 R C 2.028 178.282 176.300 -0.078 0.000 1.111 28 R CA 1.742 57.805 56.100 -0.062 0.000 0.976 28 R CB -0.871 29.397 30.300 -0.054 0.000 0.870 28 R HN 0.372 nan 8.270 nan 0.000 0.445 29 A N 0.550 123.318 122.820 -0.087 0.000 1.933 29 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 29 A C 2.224 179.725 177.584 -0.138 0.000 1.175 29 A CA 1.412 53.379 52.037 -0.118 0.000 0.628 29 A CB -0.574 18.360 19.000 -0.110 0.000 0.814 29 A HN 0.375 nan 8.150 nan 0.000 0.444 30 R N -0.013 120.424 120.500 -0.104 0.000 2.152 30 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 30 R C 1.783 178.021 176.300 -0.102 0.000 1.117 30 R CA 1.448 57.489 56.100 -0.099 0.000 0.981 30 R CB -0.166 30.095 30.300 -0.065 0.000 0.870 30 R HN 0.542 nan 8.270 nan 0.000 0.451 31 K N -0.929 119.416 120.400 -0.092 0.000 2.148 31 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 31 K C 1.617 178.159 176.600 -0.097 0.000 1.050 31 K CA 1.823 58.061 56.287 -0.082 0.000 0.942 31 K CB 0.174 32.634 32.500 -0.066 0.000 0.724 31 K HN 0.329 nan 8.250 nan 0.000 0.446 32 T N -2.704 111.775 114.554 -0.125 0.000 2.975 32 T HA 0.279 4.629 4.350 -0.000 0.000 0.261 32 T C 0.408 174.986 174.700 -0.203 0.000 0.984 32 T CA -0.415 61.603 62.100 -0.137 0.000 0.911 32 T CB 0.221 69.020 68.868 -0.115 0.000 1.127 32 T HN -0.122 nan 8.240 nan 0.000 0.514 33 L N 1.866 122.926 121.223 -0.271 0.000 2.341 33 L HA 0.639 4.979 4.340 -0.000 0.000 0.278 33 L C -0.126 176.532 176.870 -0.352 0.000 1.005 33 L CA -1.165 53.415 54.840 -0.435 0.000 0.818 33 L CB 2.152 43.779 42.059 -0.720 0.000 1.259 33 L HN -0.026 nan 8.230 nan 0.000 0.418 34 R N 1.772 122.059 120.500 -0.354 0.000 2.598 34 R HA 0.456 4.796 4.340 -0.000 0.000 0.279 34 R C -0.549 175.580 176.300 -0.285 0.000 0.984 34 R CA -0.930 54.920 56.100 -0.417 0.000 0.999 34 R CB 0.784 30.702 30.300 -0.638 0.000 1.114 34 R HN 0.607 nan 8.270 nan 0.000 0.493 35 H N 0.038 119.144 119.070 0.060 0.000 2.819 35 H HA -0.150 4.406 4.556 -0.000 0.000 0.315 35 H C -0.568 174.886 175.328 0.211 0.000 1.242 35 H CA 0.189 56.317 56.048 0.134 0.000 1.157 35 H CB -1.894 27.958 29.762 0.149 0.000 1.451 35 H HN 0.457 nan 8.280 nan 0.000 0.430 36 L N 1.040 122.383 121.223 0.201 0.000 2.462 36 L HA 0.017 4.357 4.340 -0.000 0.000 0.272 36 L C 1.238 178.262 176.870 0.257 0.000 1.166 36 L CA 0.498 55.462 54.840 0.207 0.000 0.880 36 L CB 0.501 42.613 42.059 0.088 0.000 1.142 36 L HN 0.163 nan 8.230 nan 0.000 0.473 37 D N 1.729 122.314 120.400 0.309 0.000 2.766 37 D HA 0.094 4.734 4.640 -0.000 0.000 0.284 37 D C -0.157 176.397 176.300 0.423 0.000 1.050 37 D CA 0.557 54.792 54.000 0.392 0.000 0.945 37 D CB 0.576 41.724 40.800 0.580 0.000 1.272 37 D HN 0.577 nan 8.370 nan 0.000 0.482 38 W N 1.010 122.378 121.300 0.113 0.000 3.025 38 W HA 0.577 5.236 4.660 -0.000 0.000 0.343 38 W C -1.854 174.745 176.519 0.134 0.000 1.246 38 W CA -1.380 55.989 57.345 0.041 0.000 1.178 38 W CB 0.465 29.864 29.460 -0.102 0.000 1.463 38 W HN -0.172 nan 8.180 nan 0.000 0.578 39 F N -0.112 119.833 119.950 -0.008 0.000 2.613 39 F HA 0.833 5.360 4.527 -0.000 0.000 0.314 39 F C -1.176 174.685 175.800 0.101 0.000 1.075 39 F CA -1.668 56.268 58.000 -0.106 0.000 0.945 39 F CB 2.096 41.069 39.000 -0.045 0.000 1.310 39 F HN 0.488 nan 8.300 nan 0.000 0.467 40 E N 1.645 121.992 120.200 0.245 0.000 2.263 40 E HA 0.473 4.823 4.350 -0.000 0.000 0.268 40 E C -1.578 175.169 176.600 0.245 0.000 0.884 40 E CA -1.138 55.376 56.400 0.191 0.000 0.766 40 E CB 2.987 32.792 29.700 0.175 0.000 1.196 40 E HN 0.540 nan 8.360 nan 0.000 0.416 41 V N 3.841 123.898 119.914 0.238 0.000 2.488 41 V HA 0.071 4.191 4.120 -0.000 0.000 0.277 41 V C 1.010 177.171 176.094 0.112 0.000 1.046 41 V CA 0.280 62.688 62.300 0.181 0.000 0.986 41 V CB 1.091 33.019 31.823 0.175 0.000 0.989 41 V HN 0.701 nan 8.190 nan 0.000 0.475 42 K N 2.527 122.980 120.400 0.088 0.000 2.214 42 K HA 0.255 4.575 4.320 -0.000 0.000 0.201 42 K C 0.222 176.855 176.600 0.054 0.000 1.049 42 K CA 0.536 56.862 56.287 0.065 0.000 0.978 42 K CB 0.508 33.041 32.500 0.055 0.000 0.842 42 K HN 0.741 nan 8.250 nan 0.000 0.474 43 E N 0.094 120.326 120.200 0.053 0.000 2.383 43 E HA 0.416 4.766 4.350 -0.000 0.000 0.275 43 E C -1.251 175.380 176.600 0.052 0.000 0.918 43 E CA -0.532 55.896 56.400 0.046 0.000 0.764 43 E CB 2.854 32.576 29.700 0.037 0.000 1.252 43 E HN -0.037 nan 8.360 nan 0.000 0.449 44 I N 2.622 123.224 120.570 0.054 0.000 2.439 44 I HA 0.427 4.597 4.170 -0.000 0.000 0.285 44 I C -0.214 175.939 176.117 0.061 0.000 1.021 44 I CA -0.437 60.904 61.300 0.068 0.000 1.091 44 I CB 1.064 39.111 38.000 0.079 0.000 1.242 44 I HN 0.499 nan 8.210 nan 0.000 0.439 45 R N 4.524 125.059 120.500 0.058 0.000 3.041 45 R HA 0.998 5.338 4.340 -0.000 0.000 0.254 45 R C -0.548 175.760 176.300 0.014 0.000 1.244 45 R CA -1.173 54.946 56.100 0.031 0.000 1.023 45 R CB 1.791 32.101 30.300 0.017 0.000 1.332 45 R HN 0.592 nan 8.270 nan 0.000 0.463 46 G N -0.455 108.329 108.800 -0.027 0.000 2.322 46 G HA2 0.370 4.330 3.960 -0.000 0.000 0.295 46 G HA3 0.370 4.330 3.960 -0.000 0.000 0.295 46 G C -1.388 173.462 174.900 -0.084 0.000 1.369 46 G CA -0.379 44.675 45.100 -0.076 0.000 0.821 46 G HN 0.791 nan 8.290 nan 0.000 0.536 47 T N -1.490 113.002 114.554 -0.103 0.000 2.945 47 T HA 0.773 5.123 4.350 -0.000 0.000 0.286 47 T C -0.128 174.510 174.700 -0.103 0.000 1.025 47 T CA -0.657 61.395 62.100 -0.081 0.000 1.039 47 T CB 1.819 70.651 68.868 -0.060 0.000 1.068 47 T HN 0.550 nan 8.240 nan 0.000 0.497 48 I N 1.281 121.806 120.570 -0.075 0.000 2.404 48 I HA 0.620 4.790 4.170 -0.000 0.000 0.293 48 I C 0.828 176.913 176.117 -0.054 0.000 0.992 48 I CA -0.712 60.545 61.300 -0.072 0.000 1.149 48 I CB 1.739 39.706 38.000 -0.056 0.000 1.315 48 I HN 0.948 nan 8.210 nan 0.000 0.446 49 G N 3.372 112.140 108.800 -0.054 0.000 3.016 49 G HA2 0.349 4.308 3.960 -0.000 0.000 0.270 49 G HA3 0.349 4.308 3.960 -0.000 0.000 0.270 49 G C 0.259 175.141 174.900 -0.030 0.000 1.352 49 G CA -0.301 44.776 45.100 -0.038 0.000 1.060 49 G HN 0.661 nan 8.290 nan 0.000 0.538 50 E N -0.508 119.679 120.200 -0.022 0.000 2.268 50 E HA -0.030 4.320 4.350 -0.000 0.000 0.195 50 E C 2.081 178.672 176.600 -0.015 0.000 0.995 50 E CA 0.916 57.306 56.400 -0.016 0.000 0.836 50 E CB 0.086 29.779 29.700 -0.012 0.000 0.763 50 E HN 0.369 nan 8.360 nan 0.000 0.491 51 A N 0.485 123.295 122.820 -0.017 0.000 2.345 51 A HA 0.464 4.784 4.320 -0.000 0.000 0.225 51 A C 1.049 178.622 177.584 -0.018 0.000 1.243 51 A CA 0.641 52.670 52.037 -0.013 0.000 0.875 51 A CB 0.149 19.144 19.000 -0.007 0.000 0.929 51 A HN 0.302 nan 8.150 nan 0.000 0.502 52 G N -1.193 107.589 108.800 -0.030 0.000 2.785 52 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.218 52 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.218 52 G C -0.200 174.653 174.900 -0.078 0.000 1.251 52 G CA -0.322 44.753 45.100 -0.042 0.000 1.129 52 G HN 0.696 nan 8.290 nan 0.000 0.573 53 V N 2.808 122.651 119.914 -0.118 0.000 2.585 53 V HA 0.318 4.438 4.120 -0.000 0.000 0.296 53 V C 1.662 177.648 176.094 -0.181 0.000 1.035 53 V CA 1.556 63.715 62.300 -0.234 0.000 1.084 53 V CB 1.355 32.880 31.823 -0.496 0.000 0.953 53 V HN 0.858 nan 8.190 nan 0.000 0.483 54 K N 3.503 123.803 120.400 -0.167 0.000 2.108 54 K HA 0.208 4.528 4.320 -0.000 0.000 0.204 54 K C 0.427 176.964 176.600 -0.105 0.000 1.036 54 K CA 0.532 56.759 56.287 -0.099 0.000 0.965 54 K CB 0.421 32.878 32.500 -0.071 0.000 0.804 54 K HN 0.783 nan 8.250 nan 0.000 0.454 55 E N -0.396 119.720 120.200 -0.139 0.000 2.293 55 E HA 0.223 4.573 4.350 -0.000 0.000 0.270 55 E C -1.722 174.789 176.600 -0.148 0.000 0.879 55 E CA -0.729 55.618 56.400 -0.089 0.000 0.756 55 E CB 1.785 31.468 29.700 -0.028 0.000 1.208 55 E HN 0.064 nan 8.360 nan 0.000 0.428 56 Y N 1.258 121.552 120.300 -0.010 0.000 2.334 56 Y HA 0.244 4.795 4.550 0.000 0.000 0.328 56 Y C 0.098 175.991 175.900 -0.012 0.000 1.130 56 Y CA -0.198 57.897 58.100 -0.009 0.000 1.163 56 Y CB 1.420 39.874 38.460 -0.010 0.000 1.207 56 Y HN 0.279 nan 8.280 nan 0.000 0.471 57 Q N 2.404 122.279 119.800 0.126 0.000 2.290 57 Q HA 0.546 4.886 4.340 -0.000 0.000 0.269 57 Q C -1.572 174.469 176.000 0.068 0.000 1.016 57 Q CA -0.785 55.060 55.803 0.070 0.000 0.754 57 Q CB 2.486 31.243 28.738 0.032 0.000 1.247 57 Q HN 0.382 nan 8.270 nan 0.000 0.451 58 V N 3.034 122.976 119.914 0.047 0.000 2.384 58 V HA 0.329 4.448 4.120 -0.000 0.000 0.287 58 V C -0.134 175.972 176.094 0.019 0.000 1.020 58 V CA -0.789 61.531 62.300 0.034 0.000 0.850 58 V CB 1.669 33.499 31.823 0.012 0.000 0.987 58 V HN 0.522 nan 8.190 nan 0.000 0.436 59 V N 7.362 127.295 119.914 0.031 0.000 2.406 59 V HA 0.538 4.658 4.120 -0.000 0.000 0.272 59 V C -0.043 176.076 176.094 0.042 0.000 1.043 59 V CA -0.181 62.136 62.300 0.029 0.000 0.915 59 V CB 0.924 32.766 31.823 0.031 0.000 0.988 59 V HN 0.778 nan 8.190 nan 0.000 0.466 60 L N 2.055 123.300 121.223 0.037 0.000 2.409 60 L HA 0.809 5.149 4.340 -0.000 0.000 0.255 60 L C -0.760 176.141 176.870 0.052 0.000 1.027 60 L CA -0.947 53.934 54.840 0.068 0.000 0.834 60 L CB 2.533 44.642 42.059 0.084 0.000 1.426 60 L HN 0.390 nan 8.230 nan 0.000 0.411 61 E N 1.076 121.316 120.200 0.067 0.000 2.191 61 E HA 0.558 4.907 4.350 -0.000 0.000 0.278 61 E C -1.262 175.312 176.600 -0.045 0.000 0.972 61 E CA -0.914 55.493 56.400 0.013 0.000 0.804 61 E CB 2.943 32.651 29.700 0.015 0.000 1.110 61 E HN 0.408 nan 8.360 nan 0.000 0.394 62 V N 2.236 122.103 119.914 -0.078 0.000 2.384 62 V HA 0.456 4.576 4.120 -0.000 0.000 0.287 62 V C 0.399 176.323 176.094 -0.283 0.000 1.020 62 V CA -0.717 61.505 62.300 -0.130 0.000 0.850 62 V CB 1.593 33.418 31.823 0.003 0.000 0.987 62 V HN 0.770 nan 8.190 nan 0.000 0.436 63 G N 4.375 112.657 108.800 -0.862 0.000 2.356 63 G HA2 0.763 4.722 3.960 -0.000 0.000 0.322 63 G HA3 0.763 4.722 3.960 -0.000 0.000 0.322 63 G C -1.064 173.586 174.900 -0.417 0.000 1.125 63 G CA -0.377 43.952 45.100 -1.284 0.000 0.885 63 G HN 0.712 nan 8.290 nan 0.000 0.467 64 F N -0.159 119.737 119.950 -0.091 0.000 2.631 64 F HA 0.684 5.211 4.527 -0.000 0.000 0.308 64 F C -0.316 175.685 175.800 0.334 0.000 1.097 64 F CA -1.710 56.396 58.000 0.178 0.000 0.952 64 F CB 1.708 40.751 39.000 0.071 0.000 1.307 64 F HN 0.514 nan 8.300 nan 0.000 0.450 65 R N 3.079 123.835 120.500 0.426 0.000 2.347 65 R HA 0.496 4.836 4.340 -0.000 0.000 0.304 65 R C -1.033 175.336 176.300 0.115 0.000 1.072 65 R CA -0.416 55.678 56.100 -0.011 0.000 0.980 65 R CB 0.520 30.726 30.300 -0.155 0.000 0.986 65 R HN 0.885 nan 8.270 nan 0.000 0.448 66 L N 3.759 124.961 121.223 -0.036 0.000 2.395 66 L HA 0.210 4.550 4.340 -0.000 0.000 0.269 66 L C 0.817 177.700 176.870 0.022 0.000 1.133 66 L CA -0.130 54.749 54.840 0.064 0.000 0.812 66 L CB 1.217 43.281 42.059 0.008 0.000 1.125 66 L HN 0.698 nan 8.230 nan 0.000 0.452 67 E N 1.050 121.300 120.200 0.084 0.000 2.849 67 E HA 0.068 4.418 4.350 -0.000 0.000 0.257 67 E C 0.704 177.310 176.600 0.009 0.000 1.306 67 E CA -0.563 55.862 56.400 0.042 0.000 1.058 67 E CB 0.660 30.419 29.700 0.100 0.000 1.249 67 E HN 0.545 nan 8.360 nan 0.000 0.638 68 E N 0.103 120.306 120.200 0.004 0.000 2.013 68 E HA -0.167 4.183 4.350 -0.000 0.000 0.202 68 E C 1.016 177.619 176.600 0.006 0.000 1.018 68 E CA 1.807 58.206 56.400 -0.002 0.000 0.834 68 E CB -0.200 29.501 29.700 0.001 0.000 0.770 68 E HN 0.538 nan 8.360 nan 0.000 0.459 69 T N 0.000 114.563 114.554 0.016 0.000 0.000 69 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 69 T CA 0.000 62.110 62.100 0.017 0.000 0.000 69 T CB 0.000 68.877 68.868 0.015 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000