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 1mjc_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGKMTGIVKW FNADKGFGFI TPDDGSKDVF VHFSAIQNDG YKSLDEGQKV DATA SEQUENCE SFTIESGAKG PAAGNVTSL 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 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.573 174.600 -0.045 0.000 0.000 2 S CA 0.000 58.180 58.200 -0.033 0.000 0.000 2 S CB 0.000 63.181 63.200 -0.032 0.000 0.000 3 G N 1.481 110.253 108.800 -0.048 0.000 3.882 3 G HA2 0.363 4.323 3.960 0.001 0.000 0.283 3 G HA3 0.363 4.323 3.960 0.001 0.000 0.283 3 G C -0.452 174.392 174.900 -0.093 0.000 1.283 3 G CA -0.164 44.901 45.100 -0.059 0.000 1.402 3 G HN 0.424 nan 8.290 nan 0.000 0.618 4 K N 0.472 120.804 120.400 -0.114 0.000 2.185 4 K HA 0.472 4.793 4.320 0.001 0.000 0.269 4 K C -0.323 176.114 176.600 -0.271 0.000 0.987 4 K CA -0.857 55.319 56.287 -0.185 0.000 0.865 4 K CB 1.898 34.318 32.500 -0.132 0.000 1.090 4 K HN 0.190 nan 8.250 nan 0.000 0.450 5 M N 1.911 121.201 119.600 -0.516 0.000 2.359 5 M HA 0.230 4.710 4.480 0.001 0.000 0.322 5 M C -0.380 175.524 176.300 -0.660 0.000 1.166 5 M CA -0.032 54.901 55.300 -0.612 0.000 1.067 5 M CB 1.303 33.450 32.600 -0.755 0.000 1.523 5 M HN 0.705 nan 8.290 nan 0.000 0.467 6 T N 0.587 114.967 114.554 -0.291 0.000 2.932 6 T HA 1.003 5.353 4.350 0.001 0.000 0.289 6 T C -0.127 174.698 174.700 0.209 0.000 1.039 6 T CA -0.245 61.841 62.100 -0.022 0.000 1.024 6 T CB 1.583 70.454 68.868 0.005 0.000 1.090 6 T HN 1.028 nan 8.240 nan 0.000 0.496 7 G N 0.118 109.118 108.800 0.334 0.000 2.489 7 G HA2 0.582 4.543 3.960 0.001 0.000 0.305 7 G HA3 0.582 4.543 3.960 0.001 0.000 0.305 7 G C -2.028 172.971 174.900 0.165 0.000 1.311 7 G CA -0.961 44.317 45.100 0.296 0.000 0.813 7 G HN 0.869 nan 8.290 nan 0.000 0.480 8 I N 0.049 120.681 120.570 0.104 0.000 2.569 8 I HA 0.416 4.586 4.170 0.001 0.000 0.296 8 I C -0.005 176.128 176.117 0.027 0.000 1.028 8 I CA -1.090 60.247 61.300 0.062 0.000 1.082 8 I CB 2.474 40.514 38.000 0.066 0.000 1.264 8 I HN 0.234 nan 8.210 nan 0.000 0.429 9 V N 6.079 126.001 119.914 0.013 0.000 2.479 9 V HA 0.035 4.155 4.120 0.001 0.000 0.281 9 V C 1.228 177.354 176.094 0.053 0.000 1.031 9 V CA 0.061 62.359 62.300 -0.004 0.000 1.038 9 V CB 0.683 32.500 31.823 -0.009 0.000 0.981 9 V HN 0.791 nan 8.190 nan 0.000 0.478 10 K N 5.486 125.916 120.400 0.050 0.000 2.021 10 K HA 0.022 4.343 4.320 0.001 0.000 0.205 10 K C 0.353 177.119 176.600 0.277 0.000 1.047 10 K CA 1.082 57.453 56.287 0.140 0.000 0.943 10 K CB 0.343 32.924 32.500 0.135 0.000 0.725 10 K HN 0.830 nan 8.250 nan 0.000 0.439 11 W N -1.865 119.527 121.300 0.153 0.000 3.066 11 W HA 0.452 5.112 4.660 0.000 0.000 0.330 11 W C -2.120 174.510 176.519 0.185 0.000 1.253 11 W CA -1.142 56.285 57.345 0.138 0.000 1.187 11 W CB 0.317 29.842 29.460 0.108 0.000 1.434 11 W HN -0.114 nan 8.180 nan 0.000 0.572 12 F N 3.343 123.480 119.950 0.312 0.000 2.607 12 F HA 0.291 4.818 4.527 0.001 0.000 0.322 12 F C -0.932 174.963 175.800 0.158 0.000 1.176 12 F CA -0.615 57.425 58.000 0.067 0.000 0.977 12 F CB 1.380 40.329 39.000 -0.085 0.000 1.242 12 F HN 0.343 nan 8.300 nan 0.000 0.465 13 N N 4.674 123.134 118.700 -0.400 0.000 2.558 13 N HA 0.308 5.048 4.740 0.001 0.000 0.233 13 N C 0.617 175.835 175.510 -0.488 0.000 1.038 13 N CA 0.476 53.337 53.050 -0.314 0.000 0.934 13 N CB 1.560 39.853 38.487 -0.324 0.000 1.175 13 N HN 0.796 nan 8.380 nan 0.000 0.512 14 A N 3.018 125.759 122.820 -0.132 0.000 2.125 14 A HA -0.115 4.205 4.320 0.001 0.000 0.219 14 A C 1.430 178.931 177.584 -0.138 0.000 1.156 14 A CA 1.140 53.166 52.037 -0.018 0.000 0.671 14 A CB 0.007 19.058 19.000 0.087 0.000 0.794 14 A HN 0.642 nan 8.150 nan 0.000 0.459 15 D N -0.483 119.814 120.400 -0.170 0.000 2.234 15 D HA -0.038 4.603 4.640 0.001 0.000 0.205 15 D C 1.599 177.787 176.300 -0.186 0.000 0.962 15 D CA 0.838 54.746 54.000 -0.153 0.000 0.855 15 D CB 0.005 40.733 40.800 -0.120 0.000 0.951 15 D HN 0.333 nan 8.370 nan 0.000 0.500 16 K N -0.365 119.854 120.400 -0.302 0.000 2.348 16 K HA 0.152 4.473 4.320 0.001 0.000 0.194 16 K C 1.009 177.454 176.600 -0.260 0.000 1.052 16 K CA 0.501 56.609 56.287 -0.299 0.000 1.004 16 K CB 1.277 33.444 32.500 -0.554 0.000 0.873 16 K HN 0.111 nan 8.250 nan 0.000 0.523 17 G N 2.672 111.230 108.800 -0.404 0.000 2.248 17 G HA2 -0.246 3.715 3.960 0.001 0.000 0.263 17 G HA3 -0.246 3.715 3.960 0.001 0.000 0.263 17 G C -0.165 174.516 174.900 -0.365 0.000 1.082 17 G CA 0.605 45.552 45.100 -0.256 0.000 0.863 17 G HN 0.303 nan 8.290 nan 0.000 0.495 18 F N -2.790 116.651 119.950 -0.847 0.000 2.711 18 F HA 0.910 5.437 4.527 0.001 0.000 0.313 18 F C 0.342 175.430 175.800 -1.187 0.000 1.141 18 F CA -0.884 56.569 58.000 -0.911 0.000 0.941 18 F CB 0.832 39.493 39.000 -0.565 0.000 1.349 18 F HN 0.958 nan 8.300 nan 0.000 0.464 19 G N -0.117 108.197 108.800 -0.811 0.000 2.428 19 G HA2 0.568 4.528 3.960 0.001 0.000 0.305 19 G HA3 0.568 4.528 3.960 0.001 0.000 0.305 19 G C -2.544 171.596 174.900 -1.267 0.000 1.260 19 G CA -0.888 43.526 45.100 -1.144 0.000 0.853 19 G HN 0.652 nan 8.290 nan 0.000 0.480 20 F N -0.456 118.912 119.950 -0.970 0.000 2.588 20 F HA 0.759 5.286 4.527 0.001 0.000 0.314 20 F C 0.033 175.600 175.800 -0.389 0.000 1.069 20 F CA -0.676 56.982 58.000 -0.569 0.000 0.931 20 F CB 2.472 41.194 39.000 -0.464 0.000 1.260 20 F HN 0.259 nan 8.300 nan 0.000 0.465 21 I N 1.168 121.668 120.570 -0.117 0.000 2.474 21 I HA 0.372 4.543 4.170 0.001 0.000 0.294 21 I C -0.697 175.409 176.117 -0.017 0.000 1.005 21 I CA -0.579 60.624 61.300 -0.163 0.000 1.113 21 I CB 2.203 39.901 38.000 -0.503 0.000 1.289 21 I HN 0.451 nan 8.210 nan 0.000 0.436 22 T N 6.849 121.421 114.554 0.031 0.000 2.781 22 T HA 0.323 4.673 4.350 0.001 0.000 0.305 22 T C -2.464 172.315 174.700 0.132 0.000 1.001 22 T CA -1.336 60.814 62.100 0.084 0.000 0.950 22 T CB 0.671 69.587 68.868 0.079 0.000 0.955 22 T HN 0.279 nan 8.240 nan 0.000 0.471 23 P HA 0.216 nan 4.420 nan 0.000 0.271 23 P C 0.322 177.718 177.300 0.160 0.000 1.218 23 P CA -0.333 62.931 63.100 0.274 0.000 0.780 23 P CB 0.799 32.675 31.700 0.293 0.000 0.901 24 D N 0.834 121.314 120.400 0.134 0.000 2.350 24 D HA -0.117 4.523 4.640 0.001 0.000 0.216 24 D C 0.916 177.250 176.300 0.056 0.000 0.968 24 D CA 1.061 55.108 54.000 0.079 0.000 0.894 24 D CB -0.244 40.591 40.800 0.059 0.000 0.909 24 D HN 0.512 nan 8.370 nan 0.000 0.520 25 D N -1.011 119.423 120.400 0.057 0.000 2.328 25 D HA 0.083 4.723 4.640 0.001 0.000 0.226 25 D C 1.507 177.834 176.300 0.045 0.000 1.066 25 D CA 0.548 54.572 54.000 0.040 0.000 0.861 25 D CB -0.240 40.578 40.800 0.029 0.000 0.912 25 D HN 0.129 nan 8.370 nan 0.000 0.521 26 G N 0.448 109.282 108.800 0.056 0.000 2.162 26 G HA2 -0.312 3.648 3.960 0.001 0.000 0.260 26 G HA3 -0.312 3.648 3.960 0.001 0.000 0.260 26 G C 0.453 175.386 174.900 0.054 0.000 0.976 26 G CA 0.631 45.762 45.100 0.051 0.000 0.655 26 G HN 0.818 nan 8.290 nan 0.000 0.533 27 S N -0.444 115.296 115.700 0.066 0.000 2.624 27 S HA 0.541 5.012 4.470 0.001 0.000 0.263 27 S C 0.624 175.271 174.600 0.079 0.000 1.287 27 S CA 0.247 58.488 58.200 0.068 0.000 0.990 27 S CB 1.501 64.745 63.200 0.074 0.000 0.950 27 S HN 0.899 nan 8.310 nan 0.000 0.561 28 K N 0.627 121.071 120.400 0.073 0.000 2.586 28 K HA -0.092 4.228 4.320 0.001 0.000 0.280 28 K C -0.713 175.952 176.600 0.107 0.000 0.972 28 K CA 0.220 56.551 56.287 0.073 0.000 1.040 28 K CB -0.119 32.422 32.500 0.069 0.000 0.870 28 K HN 0.589 nan 8.250 nan 0.000 0.497 29 D N 2.223 122.679 120.400 0.094 0.000 2.472 29 D HA 0.022 4.663 4.640 0.001 0.000 0.237 29 D C -0.479 176.006 176.300 0.309 0.000 1.141 29 D CA 0.059 54.155 54.000 0.160 0.000 0.875 29 D CB 0.924 41.762 40.800 0.062 0.000 1.192 29 D HN 0.186 nan 8.370 nan 0.000 0.450 30 V N 3.368 123.445 119.914 0.272 0.000 2.398 30 V HA 0.152 4.272 4.120 0.001 0.000 0.286 30 V C 0.099 176.174 176.094 -0.031 0.000 1.026 30 V CA -0.952 61.442 62.300 0.157 0.000 0.868 30 V CB 1.174 32.985 31.823 -0.021 0.000 0.982 30 V HN 0.362 nan 8.190 nan 0.000 0.443 31 F N 5.906 125.673 119.950 -0.305 0.000 2.572 31 F HA 0.424 4.952 4.527 0.001 0.000 0.370 31 F C 0.046 175.553 175.800 -0.490 0.000 1.103 31 F CA 0.385 57.894 58.000 -0.818 0.000 1.286 31 F CB 0.943 39.623 39.000 -0.532 0.000 1.105 31 F HN 0.325 nan 8.300 nan 0.000 0.583 32 V N 7.252 126.490 119.914 -1.127 0.000 2.588 32 V HA 0.336 4.456 4.120 0.001 0.000 0.304 32 V C -1.175 174.432 176.094 -0.811 0.000 1.042 32 V CA -0.531 61.371 62.300 -0.663 0.000 0.877 32 V CB 1.343 32.924 31.823 -0.403 0.000 0.996 32 V HN 0.875 nan 8.190 nan 0.000 0.425 33 H N 5.645 124.412 119.070 -0.505 0.000 2.479 33 H HA 0.264 4.820 4.556 0.001 0.000 0.335 33 H C 0.800 176.070 175.328 -0.097 0.000 1.142 33 H CA 0.207 56.093 56.048 -0.270 0.000 1.234 33 H CB 1.768 31.471 29.762 -0.097 0.000 1.503 33 H HN 0.824 nan 8.280 nan 0.000 0.510 34 F N 2.411 122.185 119.950 -0.293 0.000 2.161 34 F HA -0.213 4.314 4.527 0.001 0.000 0.300 34 F C 2.150 177.955 175.800 0.010 0.000 1.089 34 F CA 1.172 59.137 58.000 -0.059 0.000 1.282 34 F CB -0.820 38.151 39.000 -0.049 0.000 1.010 34 F HN 0.372 nan 8.300 nan 0.000 0.485 35 S N 0.563 115.791 115.700 -0.786 0.000 2.500 35 S HA 0.064 4.535 4.470 0.001 0.000 0.239 35 S C 1.918 176.439 174.600 -0.131 0.000 0.989 35 S CA 0.453 58.395 58.200 -0.431 0.000 0.951 35 S CB -0.918 62.046 63.200 -0.393 0.000 0.759 35 S HN 0.589 nan 8.310 nan 0.000 0.523 36 A N 0.723 123.500 122.820 -0.073 0.000 2.178 36 A HA 0.440 4.761 4.320 0.001 0.000 0.211 36 A C 0.774 178.341 177.584 -0.029 0.000 1.157 36 A CA -0.154 51.862 52.037 -0.036 0.000 0.780 36 A CB -0.407 18.576 19.000 -0.028 0.000 0.828 36 A HN 0.577 nan 8.150 nan 0.000 0.476 37 I N 0.349 120.895 120.570 -0.040 0.000 2.428 37 I HA 0.132 4.303 4.170 0.001 0.000 0.289 37 I C 0.047 176.167 176.117 0.006 0.000 1.019 37 I CA -0.503 60.774 61.300 -0.039 0.000 1.351 37 I CB 1.110 39.040 38.000 -0.116 0.000 1.412 37 I HN 0.033 nan 8.210 nan 0.000 0.513 38 Q N 5.968 125.784 119.800 0.026 0.000 2.409 38 Q HA -0.018 4.323 4.340 0.001 0.000 0.240 38 Q C 1.172 177.217 176.000 0.075 0.000 1.226 38 Q CA 0.246 56.077 55.803 0.046 0.000 0.895 38 Q CB -0.138 28.628 28.738 0.046 0.000 1.491 38 Q HN 0.566 nan 8.270 nan 0.000 0.509 39 N N 3.311 122.052 118.700 0.067 0.000 2.048 39 N HA -0.304 4.437 4.740 0.001 0.000 0.197 39 N C -0.043 175.529 175.510 0.103 0.000 1.048 39 N CA 2.199 55.298 53.050 0.082 0.000 0.887 39 N CB -0.229 38.301 38.487 0.073 0.000 1.081 39 N HN 0.803 nan 8.380 nan 0.000 0.512 40 D N -1.989 118.457 120.400 0.077 0.000 2.739 40 D HA -0.137 4.504 4.640 0.001 0.000 0.230 40 D C 0.634 176.979 176.300 0.076 0.000 1.167 40 D CA 1.522 55.560 54.000 0.063 0.000 0.640 40 D CB -1.998 38.831 40.800 0.049 0.000 1.045 40 D HN 0.859 nan 8.370 nan 0.000 0.421 41 G N -1.321 107.529 108.800 0.084 0.000 2.351 41 G HA2 -0.193 3.768 3.960 0.001 0.000 0.297 41 G HA3 -0.193 3.768 3.960 0.001 0.000 0.297 41 G C -0.106 174.887 174.900 0.155 0.000 1.054 41 G CA 0.586 45.737 45.100 0.085 0.000 1.123 41 G HN 0.755 nan 8.290 nan 0.000 0.512 42 Y N -0.413 119.881 120.300 -0.011 0.000 2.892 42 Y HA 0.329 4.879 4.550 0.001 0.000 0.121 42 Y C 1.085 176.966 175.900 -0.032 0.000 0.920 42 Y CA 0.943 59.025 58.100 -0.030 0.000 1.885 42 Y CB -0.342 38.093 38.460 -0.042 0.000 1.241 42 Y HN 0.377 nan 8.280 nan 0.000 0.234 43 K N 0.992 121.262 120.400 -0.216 0.000 3.016 43 K HA -0.155 4.165 4.320 0.001 0.000 0.262 43 K C -0.413 175.904 176.600 -0.472 0.000 1.043 43 K CA 1.102 57.239 56.287 -0.250 0.000 0.761 43 K CB -1.843 30.671 32.500 0.023 0.000 1.230 43 K HN 0.250 nan 8.250 nan 0.000 0.485 44 S N -0.924 114.147 115.700 -1.047 0.000 2.661 44 S HA 0.902 5.372 4.470 0.001 0.000 0.285 44 S C -1.464 172.391 174.600 -1.241 0.000 1.138 44 S CA -0.935 56.690 58.200 -0.958 0.000 0.855 44 S CB 1.186 64.076 63.200 -0.517 0.000 1.136 44 S HN 0.233 nan 8.310 nan 0.000 0.484 45 L N 1.684 122.328 121.223 -0.965 0.000 2.506 45 L HA 0.537 4.877 4.340 0.001 0.000 0.257 45 L C -1.662 175.089 176.870 -0.199 0.000 0.964 45 L CA -0.941 53.561 54.840 -0.563 0.000 0.836 45 L CB 2.421 44.044 42.059 -0.727 0.000 1.384 45 L HN 0.530 nan 8.230 nan 0.000 0.410 46 D N 0.851 121.234 120.400 -0.028 0.000 2.252 46 D HA 0.195 4.835 4.640 0.001 0.000 0.245 46 D C -0.477 175.862 176.300 0.066 0.000 1.009 46 D CA -0.452 53.579 54.000 0.052 0.000 0.870 46 D CB 2.325 43.165 40.800 0.068 0.000 1.251 46 D HN 0.449 nan 8.370 nan 0.000 0.460 47 E N 0.174 120.438 120.200 0.107 0.000 2.480 47 E HA 0.226 4.577 4.350 0.001 0.000 0.258 47 E C 0.861 177.511 176.600 0.083 0.000 0.984 47 E CA 0.557 57.029 56.400 0.119 0.000 0.930 47 E CB 0.073 29.863 29.700 0.150 0.000 0.936 47 E HN 0.674 nan 8.360 nan 0.000 0.466 48 G N 3.435 112.279 108.800 0.074 0.000 2.194 48 G HA2 -0.316 3.645 3.960 0.001 0.000 0.236 48 G HA3 -0.316 3.645 3.960 0.001 0.000 0.236 48 G C 0.224 175.152 174.900 0.047 0.000 0.987 48 G CA 0.197 45.333 45.100 0.059 0.000 0.635 48 G HN 0.602 nan 8.290 nan 0.000 0.520 49 Q N 0.591 120.416 119.800 0.041 0.000 2.337 49 Q HA 0.415 4.756 4.340 0.001 0.000 0.270 49 Q C 0.455 176.478 176.000 0.038 0.000 1.002 49 Q CA 0.153 55.977 55.803 0.035 0.000 0.888 49 Q CB 0.531 29.287 28.738 0.030 0.000 1.222 49 Q HN 0.357 nan 8.270 nan 0.000 0.400 50 K N 1.941 122.366 120.400 0.041 0.000 2.249 50 K HA 0.320 4.641 4.320 0.001 0.000 0.280 50 K C -0.847 175.793 176.600 0.066 0.000 1.033 50 K CA -0.415 55.906 56.287 0.056 0.000 0.946 50 K CB 0.627 33.155 32.500 0.047 0.000 1.005 50 K HN 0.432 nan 8.250 nan 0.000 0.469 51 V N -0.246 119.731 119.914 0.104 0.000 3.160 51 V HA 0.753 4.873 4.120 0.001 0.000 0.310 51 V C -0.986 175.248 176.094 0.233 0.000 1.181 51 V CA -0.899 61.482 62.300 0.134 0.000 1.047 51 V CB 1.771 33.648 31.823 0.090 0.000 1.068 51 V HN 0.822 nan 8.190 nan 0.000 0.441 52 S N 1.439 117.277 115.700 0.230 0.000 2.536 52 S HA 0.987 5.457 4.470 0.001 0.000 0.287 52 S C -0.979 173.787 174.600 0.276 0.000 1.101 52 S CA -0.539 57.758 58.200 0.162 0.000 0.950 52 S CB 1.777 64.994 63.200 0.028 0.000 1.056 52 S HN 2.146 nan 8.310 nan 0.000 0.481 53 F N -1.615 118.333 119.950 -0.004 0.000 2.817 53 F HA 0.814 5.341 4.527 0.000 0.000 0.317 53 F C -0.705 175.094 175.800 -0.001 0.000 1.168 53 F CA -0.720 57.276 58.000 -0.006 0.000 0.911 53 F CB 0.794 39.787 39.000 -0.011 0.000 1.337 53 F HN 0.722 nan 8.300 nan 0.000 0.464 54 T N -0.592 114.040 114.554 0.130 0.000 2.918 54 T HA 0.795 5.145 4.350 0.001 0.000 0.286 54 T C -0.681 174.116 174.700 0.161 0.000 1.026 54 T CA -0.637 61.478 62.100 0.025 0.000 1.031 54 T CB 1.806 70.687 68.868 0.022 0.000 1.046 54 T HN 0.690 nan 8.240 nan 0.000 0.479 55 I N 2.372 123.003 120.570 0.102 0.000 2.331 55 I HA 0.386 4.556 4.170 0.001 0.000 0.292 55 I C 0.416 176.587 176.117 0.091 0.000 0.998 55 I CA -0.418 60.977 61.300 0.158 0.000 1.267 55 I CB 0.901 38.985 38.000 0.140 0.000 1.386 55 I HN 0.632 nan 8.210 nan 0.000 0.476 56 E N 3.776 124.033 120.200 0.094 0.000 2.378 56 E HA 0.393 4.743 4.350 0.001 0.000 0.265 56 E C -0.956 175.670 176.600 0.044 0.000 0.932 56 E CA -0.957 55.477 56.400 0.056 0.000 0.795 56 E CB 1.593 31.322 29.700 0.049 0.000 1.296 56 E HN 0.395 nan 8.360 nan 0.000 0.438 57 S N 0.591 116.304 115.700 0.022 0.000 2.466 57 S HA 0.372 4.842 4.470 0.001 0.000 0.286 57 S C 0.275 174.872 174.600 -0.004 0.000 1.221 57 S CA -0.467 57.737 58.200 0.006 0.000 1.091 57 S CB 0.109 63.307 63.200 -0.002 0.000 0.956 57 S HN 0.553 nan 8.310 nan 0.000 0.501 58 G N 1.029 109.823 108.800 -0.010 0.000 2.453 58 G HA2 0.595 4.555 3.960 0.001 0.000 0.323 58 G HA3 0.595 4.555 3.960 0.001 0.000 0.323 58 G C 0.701 175.556 174.900 -0.075 0.000 1.198 58 G CA -0.606 44.470 45.100 -0.040 0.000 0.959 58 G HN 0.695 nan 8.290 nan 0.000 0.482 59 A N 0.632 123.380 122.820 -0.120 0.000 2.024 59 A HA 0.015 4.335 4.320 0.001 0.000 0.220 59 A C 1.854 179.355 177.584 -0.139 0.000 1.164 59 A CA 1.623 53.580 52.037 -0.134 0.000 0.643 59 A CB -0.087 18.807 19.000 -0.177 0.000 0.806 59 A HN 0.570 nan 8.150 nan 0.000 0.451 60 K N -2.771 117.528 120.400 -0.169 0.000 2.558 60 K HA 0.347 4.667 4.320 0.001 0.000 0.215 60 K C 0.464 177.015 176.600 -0.082 0.000 1.298 60 K CA 0.480 56.685 56.287 -0.137 0.000 1.008 60 K CB 1.377 33.761 32.500 -0.193 0.000 1.073 60 K HN 0.458 nan 8.250 nan 0.000 0.606 61 G N 1.917 110.681 108.800 -0.060 0.000 2.341 61 G HA2 0.158 4.118 3.960 0.001 0.000 0.299 61 G HA3 0.158 4.118 3.960 0.001 0.000 0.299 61 G C -3.174 171.744 174.900 0.030 0.000 1.274 61 G CA -0.831 44.273 45.100 0.007 0.000 0.853 61 G HN -0.252 nan 8.290 nan 0.000 0.493 62 P HA 0.490 nan 4.420 nan 0.000 0.271 62 P C -0.406 176.962 177.300 0.114 0.000 1.216 62 P CA 0.315 63.471 63.100 0.094 0.000 0.771 62 P CB 1.443 33.213 31.700 0.117 0.000 0.864 63 A N 2.747 125.630 122.820 0.105 0.000 2.374 63 A HA 0.733 5.053 4.320 0.001 0.000 0.317 63 A C -0.480 177.164 177.584 0.100 0.000 1.094 63 A CA -0.785 51.321 52.037 0.115 0.000 0.765 63 A CB 1.562 20.632 19.000 0.116 0.000 1.268 63 A HN 0.560 nan 8.150 nan 0.000 0.438 64 A N 0.629 123.468 122.820 0.031 0.000 2.309 64 A HA 0.740 5.060 4.320 0.001 0.000 0.298 64 A C 0.448 178.075 177.584 0.071 0.000 1.165 64 A CA 0.211 52.282 52.037 0.056 0.000 0.821 64 A CB 0.460 19.327 19.000 -0.222 0.000 1.102 64 A HN 1.838 nan 8.150 nan 0.000 0.500 65 G N 0.634 109.512 108.800 0.131 0.000 2.533 65 G HA2 0.484 4.445 3.960 0.001 0.000 0.304 65 G HA3 0.484 4.445 3.960 0.001 0.000 0.304 65 G C -0.361 174.597 174.900 0.096 0.000 1.263 65 G CA -0.765 44.382 45.100 0.077 0.000 0.964 65 G HN 0.894 nan 8.290 nan 0.000 0.479 66 N N -0.793 117.942 118.700 0.058 0.000 2.705 66 N HA -0.166 4.575 4.740 0.001 0.000 0.255 66 N C 0.189 175.747 175.510 0.079 0.000 1.008 66 N CA 0.704 53.786 53.050 0.054 0.000 0.742 66 N CB -1.021 37.491 38.487 0.042 0.000 0.906 66 N HN 0.363 nan 8.380 nan 0.000 0.541 67 V N 0.689 120.646 119.914 0.070 0.000 2.479 67 V HA 0.151 4.272 4.120 0.001 0.000 0.281 67 V C 1.126 177.255 176.094 0.058 0.000 1.031 67 V CA 0.354 62.700 62.300 0.077 0.000 1.038 67 V CB 1.416 33.238 31.823 -0.001 0.000 0.981 67 V HN 0.243 nan 8.190 nan 0.000 0.478 68 T N 3.853 118.456 114.554 0.080 0.000 2.887 68 T HA 0.391 4.742 4.350 0.001 0.000 0.288 68 T C 0.053 174.793 174.700 0.068 0.000 1.021 68 T CA -0.298 61.842 62.100 0.065 0.000 1.000 68 T CB 1.694 70.594 68.868 0.053 0.000 1.034 68 T HN 0.669 nan 8.240 nan 0.000 0.467 69 S N 2.123 117.858 115.700 0.058 0.000 2.610 69 S HA 0.639 5.109 4.470 0.001 0.000 0.273 69 S C -0.263 174.355 174.600 0.031 0.000 1.274 69 S CA -0.658 57.571 58.200 0.048 0.000 1.023 69 S CB 0.366 63.583 63.200 0.029 0.000 0.962 69 S HN 0.401 nan 8.310 nan 0.000 0.523 70 L N 0.000 121.241 121.223 0.030 0.000 2.949 70 L HA 0.000 4.340 4.340 0.001 0.000 0.249 70 L CA 0.000 54.853 54.840 0.021 0.000 0.813 70 L CB 0.000 42.078 42.059 0.032 0.000 0.961 70 L HN 0.000 nan 8.230 nan 0.000 0.502