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 1ji7_1_B DATA FIRST_RESID 15 DATA SEQUENCE SIRLPAHLRL QPIYWSRDDV AQWLKWAENE FSLRPIDSNT FEXNGKALLL DATA SEQUENCE LTKEDFRYRS PHSGDELYEL LQHILKQ 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 15 S HA 0.000 nan 4.470 nan 0.000 0.000 15 S C 0.000 174.685 174.600 0.142 0.000 0.000 15 S CA 0.000 58.265 58.200 0.108 0.000 0.000 15 S CB 0.000 63.264 63.200 0.106 0.000 0.000 16 I N 1.176 121.876 120.570 0.217 0.000 2.411 16 I HA 0.544 4.713 4.170 -0.000 0.000 0.284 16 I C -0.132 176.169 176.117 0.307 0.000 1.012 16 I CA -0.354 61.137 61.300 0.318 0.000 1.119 16 I CB 1.620 39.845 38.000 0.375 0.000 1.261 16 I HN 0.669 nan 8.210 nan 0.000 0.448 17 R N 7.212 127.881 120.500 0.281 0.000 2.476 17 R HA 0.601 4.941 4.340 -0.000 0.000 0.305 17 R C -1.364 174.978 176.300 0.070 0.000 0.965 17 R CA -0.586 55.608 56.100 0.156 0.000 0.867 17 R CB 1.342 31.709 30.300 0.111 0.000 1.176 17 R HN 0.590 nan 8.270 nan 0.000 0.447 18 L N 5.529 126.660 121.223 -0.153 0.000 2.436 18 L HA 0.408 4.748 4.340 -0.000 0.000 0.265 18 L C -1.841 174.776 176.870 -0.422 0.000 1.168 18 L CA -2.034 52.465 54.840 -0.567 0.000 0.815 18 L CB 0.829 42.594 42.059 -0.491 0.000 1.109 18 L HN 0.500 nan 8.230 nan 0.000 0.462 19 P HA 0.023 nan 4.420 nan 0.000 0.270 19 P C -0.004 177.116 177.300 -0.300 0.000 1.223 19 P CA -0.113 62.785 63.100 -0.337 0.000 0.785 19 P CB 0.755 32.217 31.700 -0.397 0.000 0.923 20 A N 2.632 125.402 122.820 -0.084 0.000 1.917 20 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 20 A C 1.786 179.346 177.584 -0.041 0.000 1.182 20 A CA 1.903 53.918 52.037 -0.036 0.000 0.633 20 A CB -1.710 17.309 19.000 0.031 0.000 0.819 20 A HN 0.792 nan 8.150 nan 0.000 0.448 21 H N -1.158 117.863 119.070 -0.082 0.000 2.561 21 H HA 0.131 4.687 4.556 -0.000 0.000 0.278 21 H C 1.120 176.376 175.328 -0.121 0.000 1.014 21 H CA 1.153 57.151 56.048 -0.084 0.000 1.211 21 H CB -0.426 29.287 29.762 -0.083 0.000 1.365 21 H HN 0.479 nan 8.280 nan 0.000 0.594 22 L N 0.323 121.269 121.223 -0.463 0.000 2.959 22 L HA 0.266 4.605 4.340 -0.000 0.000 0.259 22 L C 1.773 178.594 176.870 -0.082 0.000 1.185 22 L CA -0.116 54.486 54.840 -0.397 0.000 0.998 22 L CB 0.325 41.978 42.059 -0.677 0.000 1.337 22 L HN 0.007 nan 8.230 nan 0.000 0.555 23 R N 0.856 121.320 120.500 -0.060 0.000 2.316 23 R HA 0.058 4.397 4.340 -0.000 0.000 0.202 23 R C 0.727 177.080 176.300 0.088 0.000 1.029 23 R CA 0.275 56.381 56.100 0.009 0.000 1.018 23 R CB -0.168 30.117 30.300 -0.024 0.000 0.888 23 R HN 0.337 nan 8.270 nan 0.000 0.471 24 L N -0.758 120.566 121.223 0.168 0.000 2.453 24 L HA 0.199 4.539 4.340 -0.000 0.000 0.261 24 L C -0.127 176.866 176.870 0.204 0.000 1.179 24 L CA -0.799 54.158 54.840 0.195 0.000 0.813 24 L CB 0.434 42.630 42.059 0.228 0.000 1.110 24 L HN -0.050 nan 8.230 nan 0.000 0.466 25 Q N 1.472 121.350 119.800 0.130 0.000 2.315 25 Q HA 0.052 4.391 4.340 -0.000 0.000 0.289 25 Q C -1.656 174.054 176.000 -0.485 0.000 1.044 25 Q CA -1.162 54.565 55.803 -0.127 0.000 0.920 25 Q CB 0.588 29.262 28.738 -0.107 0.000 1.214 25 Q HN 0.524 nan 8.270 nan 0.000 0.392 26 P HA -0.207 nan 4.420 nan 0.000 0.217 26 P C 1.036 177.744 177.300 -0.987 0.000 1.148 26 P CA 1.172 63.144 63.100 -1.880 0.000 0.828 26 P CB 0.088 30.801 31.700 -1.646 0.000 0.783 27 I N -2.207 117.954 120.570 -0.681 0.000 2.567 27 I HA -0.247 3.923 4.170 -0.000 0.000 0.257 27 I C 1.193 177.043 176.117 -0.444 0.000 1.184 27 I CA 1.446 62.419 61.300 -0.544 0.000 1.451 27 I CB -0.060 37.576 38.000 -0.607 0.000 1.089 27 I HN 0.007 nan 8.210 nan 0.000 0.441 28 Y N -1.147 119.066 120.300 -0.144 0.000 2.462 28 Y HA 0.021 4.571 4.550 -0.000 0.000 0.261 28 Y C 0.490 176.483 175.900 0.154 0.000 1.146 28 Y CA -0.961 57.142 58.100 0.005 0.000 1.283 28 Y CB -0.005 38.468 38.460 0.022 0.000 1.090 28 Y HN 0.088 nan 8.280 nan 0.000 0.526 29 W N 2.503 123.834 121.300 0.052 0.000 2.223 29 W HA 0.125 4.785 4.660 -0.000 0.000 0.334 29 W C 0.925 177.467 176.519 0.039 0.000 1.334 29 W CA -0.829 56.531 57.345 0.025 0.000 1.246 29 W CB 0.102 29.536 29.460 -0.044 0.000 1.184 29 W HN -0.049 nan 8.180 nan 0.000 0.563 30 S N 2.884 118.735 115.700 0.252 0.000 2.686 30 S HA 0.411 4.881 4.470 -0.000 0.000 0.270 30 S C 1.247 175.937 174.600 0.150 0.000 1.194 30 S CA -0.562 57.735 58.200 0.162 0.000 0.990 30 S CB 1.287 64.552 63.200 0.109 0.000 1.029 30 S HN 0.508 nan 8.310 nan 0.000 0.560 31 R N 0.129 120.699 120.500 0.117 0.000 2.096 31 R HA -0.115 4.224 4.340 -0.000 0.000 0.235 31 R C 1.785 178.143 176.300 0.097 0.000 1.127 31 R CA 1.874 58.042 56.100 0.113 0.000 0.968 31 R CB -0.624 29.730 30.300 0.091 0.000 0.861 31 R HN 0.829 nan 8.270 nan 0.000 0.440 32 D N 0.393 120.836 120.400 0.071 0.000 2.144 32 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 32 D C 1.262 177.580 176.300 0.029 0.000 0.978 32 D CA 1.191 55.221 54.000 0.050 0.000 0.833 32 D CB 0.005 40.827 40.800 0.035 0.000 0.961 32 D HN 0.079 nan 8.370 nan 0.000 0.470 33 D N -0.394 120.008 120.400 0.002 0.000 2.117 33 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 33 D C 2.265 178.449 176.300 -0.194 0.000 0.987 33 D CA 0.573 54.481 54.000 -0.155 0.000 0.829 33 D CB -0.287 40.361 40.800 -0.253 0.000 0.961 33 D HN 0.160 nan 8.370 nan 0.000 0.460 34 V N 1.528 121.457 119.914 0.025 0.000 2.343 34 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 34 V C 2.552 178.765 176.094 0.198 0.000 1.051 34 V CA 1.816 64.228 62.300 0.186 0.000 1.036 34 V CB -0.755 31.231 31.823 0.272 0.000 0.654 34 V HN 0.185 nan 8.190 nan 0.000 0.451 35 A N -0.991 121.906 122.820 0.129 0.000 1.902 35 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 35 A C 2.178 179.819 177.584 0.094 0.000 1.181 35 A CA 1.495 53.598 52.037 0.111 0.000 0.623 35 A CB -0.415 18.637 19.000 0.086 0.000 0.818 35 A HN 0.526 nan 8.150 nan 0.000 0.443 36 Q N -1.750 118.096 119.800 0.076 0.000 2.119 36 Q HA -0.201 4.139 4.340 -0.000 0.000 0.201 36 Q C 1.836 177.923 176.000 0.144 0.000 0.972 36 Q CA 1.517 57.384 55.803 0.105 0.000 0.847 36 Q CB -0.459 28.353 28.738 0.123 0.000 0.903 36 Q HN 0.935 nan 8.270 nan 0.000 0.433 37 W N 1.449 122.663 121.300 -0.142 0.000 2.358 37 W HA -0.128 4.531 4.660 -0.000 0.000 0.303 37 W C 1.713 178.328 176.519 0.161 0.000 1.208 37 W CA 1.110 58.408 57.345 -0.078 0.000 1.274 37 W CB -0.470 28.775 29.460 -0.358 0.000 1.138 37 W HN 0.044 nan 8.180 nan 0.000 0.515 38 L N 0.934 122.123 121.223 -0.056 0.000 2.046 38 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 38 L C 2.810 179.598 176.870 -0.137 0.000 1.077 38 L CA 1.617 56.302 54.840 -0.258 0.000 0.747 38 L CB -1.070 40.930 42.059 -0.099 0.000 0.896 38 L HN -0.096 nan 8.230 nan 0.000 0.432 39 K N -0.019 120.376 120.400 -0.007 0.000 2.057 39 K HA -0.246 4.074 4.320 -0.000 0.000 0.206 39 K C 2.043 178.658 176.600 0.026 0.000 1.050 39 K CA 1.623 57.919 56.287 0.015 0.000 0.935 39 K CB -0.502 32.033 32.500 0.058 0.000 0.715 39 K HN 0.373 nan 8.250 nan 0.000 0.439 40 W N 1.492 122.742 121.300 -0.084 0.000 2.358 40 W HA -0.176 4.484 4.660 -0.000 0.000 0.303 40 W C 1.932 178.390 176.519 -0.102 0.000 1.208 40 W CA 2.665 59.966 57.345 -0.072 0.000 1.274 40 W CB -0.521 28.914 29.460 -0.041 0.000 1.138 40 W HN 0.132 nan 8.180 nan 0.000 0.515 41 A N 0.242 122.867 122.820 -0.325 0.000 1.902 41 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 41 A C 2.040 179.455 177.584 -0.282 0.000 1.181 41 A CA 1.946 53.709 52.037 -0.456 0.000 0.623 41 A CB -1.193 17.553 19.000 -0.422 0.000 0.818 41 A HN 0.555 nan 8.150 nan 0.000 0.443 42 E N 0.185 120.251 120.200 -0.222 0.000 2.058 42 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 42 E C 1.804 178.297 176.600 -0.180 0.000 0.997 42 E CA 1.721 58.034 56.400 -0.145 0.000 0.801 42 E CB -0.275 29.366 29.700 -0.099 0.000 0.746 42 E HN 0.817 nan 8.360 nan 0.000 0.450 43 N N -0.238 118.315 118.700 -0.244 0.000 2.171 43 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 43 N C 1.868 177.146 175.510 -0.388 0.000 1.021 43 N CA 0.944 53.843 53.050 -0.251 0.000 0.854 43 N CB -0.069 38.303 38.487 -0.193 0.000 0.994 43 N HN 0.089 nan 8.380 nan 0.000 0.426 44 E N 0.633 120.414 120.200 -0.698 0.000 2.150 44 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 44 E C 0.490 176.464 176.600 -1.045 0.000 0.985 44 E CA 1.241 57.040 56.400 -1.001 0.000 0.814 44 E CB 0.001 28.671 29.700 -1.716 0.000 0.752 44 E HN 0.389 nan 8.360 nan 0.000 0.466 45 F N -0.544 119.188 119.950 -0.363 0.000 2.661 45 F HA 0.331 4.858 4.527 0.000 0.000 0.306 45 F C 0.435 176.135 175.800 -0.168 0.000 1.094 45 F CA 0.027 57.882 58.000 -0.241 0.000 1.254 45 F CB 0.505 39.357 39.000 -0.246 0.000 1.040 45 F HN -0.251 nan 8.300 nan 0.000 0.562 46 S N 1.518 117.177 115.700 -0.068 0.000 3.706 46 S HA -0.179 4.291 4.470 -0.000 0.000 0.363 46 S C 0.080 174.669 174.600 -0.019 0.000 0.999 46 S CA 0.053 58.222 58.200 -0.051 0.000 1.143 46 S CB -2.080 61.096 63.200 -0.041 0.000 0.902 46 S HN 0.265 nan 8.310 nan 0.000 0.476 47 L N 0.538 121.751 121.223 -0.017 0.000 2.439 47 L HA 0.500 4.839 4.340 -0.000 0.000 0.259 47 L C 1.040 177.900 176.870 -0.016 0.000 1.129 47 L CA -0.970 53.865 54.840 -0.007 0.000 0.803 47 L CB 0.462 42.514 42.059 -0.013 0.000 1.161 47 L HN 0.409 nan 8.230 nan 0.000 0.462 48 R N 1.365 121.864 120.500 -0.001 0.000 2.491 48 R HA 0.303 4.643 4.340 -0.000 0.000 0.283 48 R C -2.570 173.732 176.300 0.003 0.000 1.072 48 R CA -1.143 54.950 56.100 -0.013 0.000 1.048 48 R CB 0.182 30.462 30.300 -0.033 0.000 0.983 48 R HN 0.225 nan 8.270 nan 0.000 0.450 49 P HA 0.037 nan 4.420 nan 0.000 0.268 49 P C -0.739 176.578 177.300 0.028 0.000 1.205 49 P CA 0.026 63.128 63.100 0.002 0.000 0.771 49 P CB 0.516 32.213 31.700 -0.005 0.000 0.858 50 I N -1.693 118.901 120.570 0.039 0.000 3.042 50 I HA 0.579 4.749 4.170 -0.000 0.000 0.310 50 I C -0.547 175.607 176.117 0.062 0.000 1.117 50 I CA -1.251 60.087 61.300 0.065 0.000 1.003 50 I CB 2.228 40.289 38.000 0.103 0.000 1.228 50 I HN 0.044 nan 8.210 nan 0.000 0.443 51 D N 2.455 122.893 120.400 0.062 0.000 2.339 51 D HA 0.091 4.731 4.640 -0.000 0.000 0.256 51 D C 1.275 177.628 176.300 0.090 0.000 1.214 51 D CA 0.217 54.252 54.000 0.057 0.000 0.877 51 D CB 1.588 42.411 40.800 0.039 0.000 1.111 51 D HN 0.726 nan 8.370 nan 0.000 0.478 52 S N 3.614 119.371 115.700 0.095 0.000 2.419 52 S HA -0.194 4.276 4.470 -0.000 0.000 0.235 52 S C 1.298 175.986 174.600 0.148 0.000 1.019 52 S CA 0.556 58.840 58.200 0.140 0.000 0.982 52 S CB -0.098 63.166 63.200 0.107 0.000 0.789 52 S HN 0.502 nan 8.310 nan 0.000 0.490 53 N N 1.969 120.722 118.700 0.087 0.000 2.585 53 N HA -0.052 4.688 4.740 -0.000 0.000 0.188 53 N C 1.618 177.140 175.510 0.019 0.000 1.102 53 N CA 1.479 54.565 53.050 0.059 0.000 0.920 53 N CB -0.582 37.927 38.487 0.037 0.000 0.963 53 N HN 0.872 nan 8.380 nan 0.000 0.447 54 T N -2.695 111.861 114.554 0.003 0.000 2.995 54 T HA -0.001 4.349 4.350 -0.000 0.000 0.269 54 T C 0.629 175.101 174.700 -0.379 0.000 1.091 54 T CA 0.552 62.546 62.100 -0.177 0.000 1.128 54 T CB -0.303 68.435 68.868 -0.218 0.000 0.891 54 T HN 0.012 nan 8.240 nan 0.000 0.492 55 F N 2.025 121.940 119.950 -0.059 0.000 2.366 55 F HA 0.511 5.038 4.527 -0.000 0.000 0.328 55 F C 0.638 176.436 175.800 -0.004 0.000 1.180 55 F CA -1.247 56.714 58.000 -0.065 0.000 1.232 55 F CB 0.484 39.457 39.000 -0.045 0.000 1.513 55 F HN 0.022 nan 8.300 nan 0.000 0.540 59 G N -0.208 108.688 108.800 0.162 0.000 2.408 59 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 59 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 59 G C 1.046 175.903 174.900 -0.071 0.000 1.150 59 G CA 1.173 46.301 45.100 0.047 0.000 0.776 59 G HN 0.713 nan 8.290 nan 0.000 0.542 60 K N 0.446 120.817 120.400 -0.048 0.000 2.057 60 K HA 0.045 4.365 4.320 -0.000 0.000 0.207 60 K C 2.724 179.308 176.600 -0.028 0.000 1.049 60 K CA 1.234 57.475 56.287 -0.076 0.000 0.931 60 K CB -0.231 32.238 32.500 -0.051 0.000 0.714 60 K HN 0.223 nan 8.250 nan 0.000 0.440 61 A N 0.873 123.704 122.820 0.019 0.000 1.929 61 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 61 A C 1.973 179.602 177.584 0.074 0.000 1.176 61 A CA 0.846 52.911 52.037 0.046 0.000 0.628 61 A CB -0.483 18.554 19.000 0.061 0.000 0.816 61 A HN 0.353 nan 8.150 nan 0.000 0.444 62 L N -0.037 121.237 121.223 0.085 0.000 2.079 62 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 62 L C 2.087 179.048 176.870 0.151 0.000 1.081 62 L CA 1.620 56.544 54.840 0.140 0.000 0.752 62 L CB -0.394 41.734 42.059 0.116 0.000 0.896 62 L HN 0.403 nan 8.230 nan 0.000 0.433 63 L N -1.295 119.944 121.223 0.027 0.000 2.456 63 L HA -0.179 4.160 4.340 -0.000 0.000 0.224 63 L C 2.149 179.055 176.870 0.060 0.000 1.148 63 L CA 0.547 55.384 54.840 -0.006 0.000 0.825 63 L CB -0.376 41.614 42.059 -0.116 0.000 0.937 63 L HN 0.343 nan 8.230 nan 0.000 0.450 64 L N -0.827 120.450 121.223 0.089 0.000 2.270 64 L HA 0.017 4.357 4.340 -0.000 0.000 0.210 64 L C 1.040 178.007 176.870 0.161 0.000 1.104 64 L CA -0.008 54.890 54.840 0.097 0.000 0.804 64 L CB -0.033 42.070 42.059 0.073 0.000 0.937 64 L HN 0.148 nan 8.230 nan 0.000 0.450 65 L N 0.641 122.010 121.223 0.243 0.000 2.485 65 L HA 0.037 4.377 4.340 -0.000 0.000 0.275 65 L C 0.909 178.006 176.870 0.379 0.000 1.207 65 L CA -0.052 54.983 54.840 0.326 0.000 0.855 65 L CB 0.331 42.655 42.059 0.441 0.000 1.114 65 L HN 0.236 nan 8.230 nan 0.000 0.485 66 T N -1.071 113.648 114.554 0.275 0.000 2.824 66 T HA 0.150 4.500 4.350 -0.000 0.000 0.277 66 T C 0.887 175.620 174.700 0.054 0.000 0.975 66 T CA -0.776 61.411 62.100 0.145 0.000 0.966 66 T CB 1.525 70.434 68.868 0.069 0.000 1.054 66 T HN 0.640 nan 8.240 nan 0.000 0.533 67 K N -0.097 120.035 120.400 -0.447 0.000 2.097 67 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 67 K C 2.131 178.661 176.600 -0.117 0.000 1.049 67 K CA 1.368 57.216 56.287 -0.732 0.000 0.933 67 K CB -0.182 31.691 32.500 -1.046 0.000 0.717 67 K HN 0.684 nan 8.250 nan 0.000 0.442 68 E N 1.305 121.484 120.200 -0.036 0.000 2.153 68 E HA -0.177 4.172 4.350 -0.000 0.000 0.194 68 E C 1.241 177.971 176.600 0.218 0.000 0.988 68 E CA 1.543 57.990 56.400 0.079 0.000 0.811 68 E CB -0.129 29.608 29.700 0.062 0.000 0.746 68 E HN 0.299 nan 8.360 nan 0.000 0.466 69 D N -0.806 119.742 120.400 0.246 0.000 2.178 69 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 69 D C 1.562 177.859 176.300 -0.005 0.000 0.980 69 D CA 0.740 54.878 54.000 0.230 0.000 0.842 69 D CB -0.261 40.672 40.800 0.221 0.000 0.948 69 D HN 0.246 nan 8.370 nan 0.000 0.472 70 F N 1.275 121.260 119.950 0.059 0.000 2.163 70 F HA -0.007 4.520 4.527 -0.000 0.000 0.297 70 F C 2.508 178.345 175.800 0.062 0.000 1.094 70 F CA 0.886 59.002 58.000 0.193 0.000 1.290 70 F CB -0.109 39.092 39.000 0.335 0.000 1.017 70 F HN -0.171 nan 8.300 nan 0.000 0.483 71 R N -0.704 119.934 120.500 0.230 0.000 2.081 71 R HA -0.216 4.124 4.340 -0.000 0.000 0.235 71 R C 2.245 178.591 176.300 0.077 0.000 1.131 71 R CA 1.951 58.128 56.100 0.129 0.000 0.960 71 R CB -1.006 29.352 30.300 0.096 0.000 0.856 71 R HN 0.520 nan 8.270 nan 0.000 0.436 72 Y N 0.393 120.696 120.300 0.006 0.000 2.373 72 Y HA 0.036 4.586 4.550 -0.000 0.000 0.293 72 Y C 1.836 177.685 175.900 -0.085 0.000 1.129 72 Y CA 0.593 58.667 58.100 -0.043 0.000 1.226 72 Y CB -0.287 38.147 38.460 -0.044 0.000 1.000 72 Y HN -0.198 nan 8.280 nan 0.000 0.549 73 R N 0.138 120.234 120.500 -0.673 0.000 2.090 73 R HA 0.031 4.371 4.340 -0.000 0.000 0.228 73 R C 0.482 176.623 176.300 -0.265 0.000 1.110 73 R CA 1.184 56.879 56.100 -0.675 0.000 0.973 73 R CB -0.053 29.527 30.300 -1.200 0.000 0.869 73 R HN 0.235 nan 8.270 nan 0.000 0.440 74 S N 0.027 115.674 115.700 -0.087 0.000 2.389 74 S HA 0.294 4.763 4.470 -0.000 0.000 0.201 74 S C -2.298 172.305 174.600 0.004 0.000 1.422 74 S CA -1.692 56.533 58.200 0.042 0.000 1.216 74 S CB 1.255 64.572 63.200 0.196 0.000 1.130 74 S HN -0.144 nan 8.310 nan 0.000 0.465 75 P HA -0.098 nan 4.420 nan 0.000 0.219 75 P C 0.799 177.887 177.300 -0.352 0.000 1.146 75 P CA 1.138 64.082 63.100 -0.261 0.000 0.808 75 P CB 0.047 31.499 31.700 -0.414 0.000 0.779 76 H N -2.790 116.311 119.070 0.051 0.000 2.595 76 H HA 0.335 4.891 4.556 -0.000 0.000 0.265 76 H C 0.933 176.285 175.328 0.041 0.000 0.953 76 H CA 0.756 56.828 56.048 0.039 0.000 1.197 76 H CB 0.482 30.260 29.762 0.028 0.000 1.438 76 H HN 0.086 nan 8.280 nan 0.000 0.531 77 S N -0.885 114.896 115.700 0.134 0.000 2.820 77 S HA 0.123 4.593 4.470 -0.000 0.000 0.265 77 S C 2.052 176.735 174.600 0.140 0.000 1.043 77 S CA 0.231 58.494 58.200 0.104 0.000 1.245 77 S CB 0.922 64.168 63.200 0.076 0.000 1.187 77 S HN 0.468 nan 8.310 nan 0.000 0.673 78 G N 3.460 112.378 108.800 0.197 0.000 2.476 78 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 78 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 78 G C 1.166 176.254 174.900 0.314 0.000 1.164 78 G CA 1.694 47.006 45.100 0.354 0.000 0.768 78 G HN 0.633 nan 8.290 nan 0.000 0.560 79 D N 0.956 121.453 120.400 0.161 0.000 2.117 79 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 79 D C 2.069 178.419 176.300 0.084 0.000 0.987 79 D CA 1.472 55.531 54.000 0.098 0.000 0.829 79 D CB -0.685 40.141 40.800 0.044 0.000 0.961 79 D HN 0.390 nan 8.370 nan 0.000 0.460 80 E N 0.672 120.898 120.200 0.043 0.000 2.051 80 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 80 E C 2.234 178.806 176.600 -0.046 0.000 0.991 80 E CA 0.891 57.263 56.400 -0.047 0.000 0.799 80 E CB -0.515 29.122 29.700 -0.104 0.000 0.748 80 E HN 0.393 nan 8.360 nan 0.000 0.449 81 L N -0.402 120.852 121.223 0.051 0.000 2.046 81 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 81 L C 2.411 179.399 176.870 0.197 0.000 1.077 81 L CA 1.570 56.492 54.840 0.136 0.000 0.747 81 L CB -0.599 41.598 42.059 0.230 0.000 0.896 81 L HN 0.268 nan 8.230 nan 0.000 0.432 82 Y N 0.905 121.070 120.300 -0.224 0.000 2.181 82 Y HA -0.229 4.321 4.550 0.000 0.000 0.288 82 Y C 2.618 178.358 175.900 -0.266 0.000 1.146 82 Y CA 1.540 59.220 58.100 -0.701 0.000 1.164 82 Y CB 0.076 38.062 38.460 -0.789 0.000 0.982 82 Y HN 0.105 nan 8.280 nan 0.000 0.515 83 E N 0.134 120.316 120.200 -0.030 0.000 2.150 83 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 83 E C 2.158 178.726 176.600 -0.053 0.000 0.985 83 E CA 0.998 57.368 56.400 -0.050 0.000 0.814 83 E CB -0.591 29.116 29.700 0.011 0.000 0.752 83 E HN 0.503 nan 8.360 nan 0.000 0.466 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-0.019 0.000 1.327 87 H CB -0.123 29.660 29.762 0.035 0.000 1.383 87 H HN 0.144 nan 8.280 nan 0.000 0.508 88 I N -0.033 120.568 120.570 0.052 0.000 2.226 88 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 88 I C 2.140 178.167 176.117 -0.150 0.000 1.100 88 I CA 1.032 62.323 61.300 -0.015 0.000 1.374 88 I CB -0.194 37.835 38.000 0.049 0.000 1.057 88 I HN 0.296 nan 8.210 nan 0.000 0.413 89 L N 0.931 122.040 121.223 -0.192 0.000 2.093 89 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 89 L C 3.072 179.837 176.870 -0.175 0.000 1.085 89 L CA 1.662 56.375 54.840 -0.211 0.000 0.755 89 L CB -0.886 41.033 42.059 -0.233 0.000 0.904 89 L HN 0.226 nan 8.230 nan 0.000 0.435 90 K N 0.093 120.385 120.400 -0.179 0.000 2.217 90 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 90 K C 1.232 177.726 176.600 -0.176 0.000 1.051 90 K CA 0.748 56.936 56.287 -0.164 0.000 0.952 90 K CB -0.652 31.753 32.500 -0.159 0.000 0.736 90 K HN 0.435 nan 8.250 nan 0.000 0.453 91 Q N 0.000 119.666 119.800 -0.223 0.000 0.000 91 Q HA 0.000 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