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 2pka_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGRECEKN SHPWQVAIYH YXSSFQcGGV LVNPKWVLTA AHcKNDNYEV DATA SEQUENCE WLXGRHNLFE NENTAQFFGV TADFPHPGFS 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.113 176.117 -0.007 0.000 1.063 16 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 16 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 17 I N 1.718 122.288 120.570 -0.000 0.000 2.385 17 I HA 0.777 4.947 4.170 0.000 0.000 0.294 17 I C 0.969 177.087 176.117 0.001 0.000 0.988 17 I CA 0.156 61.455 61.300 -0.002 0.000 1.265 17 I CB 1.378 39.379 38.000 0.001 0.000 1.388 17 I HN 0.865 nan 8.210 nan 0.000 0.480 18 G N 3.599 112.399 108.800 -0.000 0.000 2.143 18 G HA2 -0.153 3.807 3.960 0.000 0.000 0.249 18 G HA3 -0.153 3.807 3.960 0.000 0.000 0.249 18 G C 0.356 175.258 174.900 0.004 0.000 0.981 18 G CA 0.032 45.133 45.100 0.002 0.000 0.665 18 G HN 1.321 nan 8.290 nan 0.000 0.528 19 G N -0.679 108.121 108.800 0.001 0.000 2.642 19 G HA2 0.874 4.834 3.960 0.000 0.000 0.291 19 G HA3 0.874 4.834 3.960 0.000 0.000 0.291 19 G C 0.022 174.923 174.900 0.002 0.000 1.345 19 G CA -0.281 44.822 45.100 0.004 0.000 1.043 19 G HN 1.002 nan 8.290 nan 0.000 0.528 20 R N -1.071 119.434 120.500 0.008 0.000 2.888 20 R HA 0.562 4.902 4.340 0.000 0.000 0.264 20 R C -0.736 175.570 176.300 0.011 0.000 1.045 20 R CA -0.858 55.248 56.100 0.010 0.000 0.962 20 R CB 1.524 31.835 30.300 0.019 0.000 1.210 20 R HN 0.483 nan 8.270 nan 0.000 0.479 21 E N 1.066 121.275 120.200 0.016 0.000 2.417 21 E HA 0.068 4.418 4.350 0.000 0.000 0.261 21 E C -0.453 176.200 176.600 0.088 0.000 1.000 21 E CA -0.530 55.889 56.400 0.031 0.000 0.919 21 E CB 0.573 30.307 29.700 0.056 0.000 0.955 21 E HN 0.461 nan 8.360 nan 0.000 0.455 22 C N 4.137 123.507 119.300 0.116 0.000 2.727 22 C HA 0.038 4.498 4.460 0.000 0.000 0.401 22 C C 0.608 175.762 174.990 0.273 0.000 1.294 22 C CA -0.367 58.773 59.018 0.203 0.000 2.134 22 C CB -0.097 27.801 27.740 0.263 0.000 2.724 22 C HN 0.750 nan 8.230 nan 0.000 0.677 23 E N 0.508 120.815 120.200 0.179 0.000 2.324 23 E HA 0.069 4.419 4.350 0.000 0.000 0.271 23 E C 0.985 177.580 176.600 -0.009 0.000 1.028 23 E CA 0.225 56.668 56.400 0.073 0.000 0.890 23 E CB 0.437 30.153 29.700 0.027 0.000 1.004 23 E HN 0.506 nan 8.360 nan 0.000 0.431 24 K N 3.001 123.306 120.400 -0.159 0.000 2.211 24 K HA -0.223 4.097 4.320 0.000 0.000 0.204 24 K C 1.298 177.647 176.600 -0.418 0.000 1.047 24 K CA 1.336 57.386 56.287 -0.394 0.000 0.935 24 K CB 0.097 32.315 32.500 -0.470 0.000 0.728 24 K HN 0.399 nan 8.250 nan 0.000 0.452 25 N N -0.283 118.241 118.700 -0.294 0.000 2.396 25 N HA -0.101 4.639 4.740 0.000 0.000 0.180 25 N C 1.340 176.648 175.510 -0.337 0.000 1.028 25 N CA 1.218 54.112 53.050 -0.260 0.000 0.893 25 N CB 0.159 38.560 38.487 -0.144 0.000 0.967 25 N HN 0.137 nan 8.380 nan 0.000 0.440 26 S N -1.425 114.054 115.700 -0.368 0.000 2.575 26 S HA 0.006 4.476 4.470 0.000 0.000 0.215 26 S C -0.049 174.345 174.600 -0.343 0.000 0.966 26 S CA -0.201 57.875 58.200 -0.207 0.000 0.911 26 S CB -0.468 62.737 63.200 0.008 0.000 0.780 26 S HN 0.585 nan 8.310 nan 0.000 0.514 27 H N -1.392 117.385 119.070 -0.488 0.000 2.616 27 H HA 0.534 5.090 4.556 0.000 0.000 0.229 27 H C -2.689 172.010 175.328 -1.047 0.000 1.418 27 H CA -1.778 53.590 56.048 -1.133 0.000 1.248 27 H CB 0.003 29.440 29.762 -0.542 0.000 1.822 27 H HN 0.115 nan 8.280 nan 0.000 0.522 28 P HA -0.109 nan 4.420 nan 0.000 0.223 28 P C 0.733 177.856 177.300 -0.296 0.000 1.151 28 P CA 0.854 63.655 63.100 -0.498 0.000 0.787 28 P CB -0.012 31.482 31.700 -0.344 0.000 0.788 29 W N -0.793 120.579 121.300 0.119 0.000 3.197 29 W HA 0.309 4.969 4.660 -0.000 0.000 0.274 29 W C 0.364 176.955 176.519 0.121 0.000 1.297 29 W CA -0.557 56.849 57.345 0.102 0.000 1.662 29 W CB -1.049 28.456 29.460 0.074 0.000 1.106 29 W HN 0.007 nan 8.180 nan 0.000 0.663 30 Q N 2.471 122.474 119.800 0.338 0.000 2.293 30 Q HA 0.283 4.623 4.340 0.000 0.000 0.263 30 Q C -0.551 175.599 176.000 0.249 0.000 1.002 30 Q CA 0.196 56.201 55.803 0.338 0.000 0.910 30 Q CB 1.219 30.084 28.738 0.211 0.000 1.185 30 Q HN -0.075 nan 8.270 nan 0.000 0.401 31 V N 3.112 123.177 119.914 0.251 0.000 2.617 31 V HA 0.763 4.883 4.120 0.000 0.000 0.298 31 V C -0.232 176.034 176.094 0.286 0.000 1.048 31 V CA -0.595 61.860 62.300 0.258 0.000 0.964 31 V CB 1.495 33.443 31.823 0.207 0.000 1.004 31 V HN 0.881 nan 8.190 nan 0.000 0.466 32 A N 5.692 128.752 122.820 0.400 0.000 2.287 32 A HA 0.806 5.126 4.320 0.000 0.000 0.317 32 A C -0.630 177.279 177.584 0.542 0.000 1.220 32 A CA -0.446 51.908 52.037 0.529 0.000 0.835 32 A CB 0.246 19.658 19.000 0.688 0.000 1.180 32 A HN 0.749 nan 8.150 nan 0.000 0.500 33 I N 2.544 123.265 120.570 0.250 0.000 2.354 33 I HA 0.341 4.511 4.170 0.000 0.000 0.292 33 I C -1.002 175.103 176.117 -0.021 0.000 0.989 33 I CA -0.405 61.016 61.300 0.202 0.000 1.188 33 I CB 1.116 39.158 38.000 0.070 0.000 1.342 33 I HN 0.638 nan 8.210 nan 0.000 0.457 34 Y N 3.850 124.261 120.300 0.185 0.000 2.409 34 Y HA 0.417 4.967 4.550 -0.000 0.000 0.339 34 Y C -0.071 175.985 175.900 0.261 0.000 1.033 34 Y CA -0.608 57.601 58.100 0.182 0.000 1.094 34 Y CB 1.476 40.140 38.460 0.341 0.000 1.210 34 Y HN 0.464 nan 8.280 nan 0.000 0.456 35 H N 3.111 122.287 119.070 0.176 0.000 2.685 35 H HA 0.281 4.837 4.556 0.000 0.000 0.307 35 H C -1.081 174.361 175.328 0.189 0.000 1.017 35 H CA -1.107 54.967 56.048 0.044 0.000 1.237 35 H CB 0.489 30.271 29.762 0.033 0.000 1.409 35 H HN 0.710 nan 8.280 nan 0.000 0.488 39 S N 1.478 117.482 115.700 0.508 0.000 2.659 39 S HA 0.697 5.167 4.470 0.000 0.000 0.312 39 S C -0.555 174.109 174.600 0.108 0.000 1.114 39 S CA -0.448 57.956 58.200 0.339 0.000 1.063 39 S CB 0.409 63.752 63.200 0.239 0.000 0.996 39 S HN 0.308 nan 8.310 nan 0.000 0.478 40 F N 5.052 124.869 119.950 -0.223 0.000 2.578 40 F HA 0.286 4.813 4.527 0.000 0.000 0.381 40 F C 1.207 176.801 175.800 -0.344 0.000 1.069 40 F CA 0.641 58.253 58.000 -0.648 0.000 1.231 40 F CB 0.723 39.420 39.000 -0.505 0.000 1.086 40 F HN 0.706 nan 8.300 nan 0.000 0.564 41 Q N 4.201 123.196 119.800 -1.342 0.000 2.620 41 Q HA 0.236 4.576 4.340 0.000 0.000 0.232 41 Q C -0.175 175.243 176.000 -0.970 0.000 0.836 41 Q CA 0.517 55.757 55.803 -0.938 0.000 0.938 41 Q CB 0.693 28.857 28.738 -0.956 0.000 1.242 41 Q HN 0.610 nan 8.270 nan 0.000 0.624 42 c N -0.418 117.572 118.600 -1.015 0.000 3.213 42 c HA 0.860 5.430 4.570 0.000 0.000 0.319 42 c C 0.623 174.523 174.090 -0.316 0.000 1.386 42 c CA -0.688 55.328 56.329 -0.521 0.000 1.494 42 c CB 1.434 43.766 42.510 -0.297 0.000 1.905 42 c HN 0.544 nan 8.230 nan 0.000 0.456 43 G N -0.656 108.105 108.800 -0.066 0.000 2.613 43 G HA2 0.805 4.765 3.960 0.000 0.000 0.303 43 G HA3 0.805 4.765 3.960 0.000 0.000 0.303 43 G C -0.389 174.535 174.900 0.040 0.000 1.312 43 G CA 0.119 45.262 45.100 0.071 0.000 1.036 43 G HN 1.347 nan 8.290 nan 0.000 0.513 44 G N -2.665 106.191 108.800 0.093 0.000 2.488 44 G HA2 0.565 4.525 3.960 0.000 0.000 0.301 44 G HA3 0.565 4.525 3.960 0.000 0.000 0.301 44 G C -1.968 173.006 174.900 0.123 0.000 1.339 44 G CA -0.251 44.891 45.100 0.071 0.000 0.803 44 G HN 1.086 nan 8.290 nan 0.000 0.482 45 V N 0.093 120.070 119.914 0.105 0.000 2.735 45 V HA 0.569 4.689 4.120 0.000 0.000 0.310 45 V C -0.618 175.560 176.094 0.140 0.000 1.061 45 V CA -0.798 61.591 62.300 0.147 0.000 0.913 45 V CB 1.826 33.691 31.823 0.070 0.000 1.005 45 V HN 0.762 nan 8.190 nan 0.000 0.428 46 L N 5.242 126.579 121.223 0.190 0.000 2.312 46 L HA 0.318 4.658 4.340 0.000 0.000 0.287 46 L C 0.964 177.909 176.870 0.124 0.000 1.091 46 L CA 0.410 55.337 54.840 0.145 0.000 0.846 46 L CB 1.104 43.256 42.059 0.155 0.000 1.219 46 L HN 0.655 nan 8.230 nan 0.000 0.439 47 V N 1.813 121.786 119.914 0.099 0.000 3.235 47 V HA 0.306 4.426 4.120 0.000 0.000 0.259 47 V C 0.626 176.761 176.094 0.068 0.000 1.133 47 V CA 0.669 63.008 62.300 0.065 0.000 1.128 47 V CB -1.108 30.730 31.823 0.024 0.000 0.757 47 V HN 0.901 nan 8.190 nan 0.000 0.469 48 N N -0.930 117.832 118.700 0.104 0.000 2.928 48 N HA 0.344 5.084 4.740 0.000 0.000 0.247 48 N C -2.816 172.749 175.510 0.092 0.000 1.141 48 N CA -0.753 52.362 53.050 0.109 0.000 0.977 48 N CB 1.770 40.367 38.487 0.183 0.000 1.663 48 N HN -0.238 nan 8.380 nan 0.000 0.509 49 P HA -0.126 nan 4.420 nan 0.000 0.222 49 P C -0.124 177.101 177.300 -0.125 0.000 1.142 49 P CA 1.450 64.530 63.100 -0.033 0.000 0.788 49 P CB 0.124 31.811 31.700 -0.021 0.000 0.767 50 K N -3.210 117.144 120.400 -0.077 0.000 2.354 50 K HA 0.079 4.399 4.320 0.000 0.000 0.194 50 K C 0.086 176.451 176.600 -0.392 0.000 1.038 50 K CA 0.091 56.206 56.287 -0.287 0.000 1.052 50 K CB 0.150 32.431 32.500 -0.365 0.000 0.861 50 K HN 0.141 nan 8.250 nan 0.000 0.535 51 W N 0.944 122.173 121.300 -0.117 0.000 2.632 51 W HA 0.426 5.086 4.660 -0.000 0.000 0.328 51 W C -0.663 175.810 176.519 -0.078 0.000 1.044 51 W CA -0.771 56.517 57.345 -0.095 0.000 1.225 51 W CB 1.383 30.790 29.460 -0.088 0.000 1.396 51 W HN -0.378 nan 8.180 nan 0.000 0.499 52 V N 4.590 124.600 119.914 0.160 0.000 2.513 52 V HA 0.446 4.566 4.120 0.000 0.000 0.299 52 V C -0.831 175.327 176.094 0.106 0.000 1.035 52 V CA -1.074 61.285 62.300 0.098 0.000 0.889 52 V CB 1.606 33.446 31.823 0.028 0.000 0.988 52 V HN 0.338 nan 8.190 nan 0.000 0.440 53 L N 4.531 125.795 121.223 0.068 0.000 2.307 53 L HA 0.813 5.153 4.340 0.000 0.000 0.284 53 L C -0.025 176.844 176.870 -0.001 0.000 1.023 53 L CA 0.924 55.782 54.840 0.031 0.000 0.810 53 L CB 1.760 43.823 42.059 0.007 0.000 1.231 53 L HN 0.847 nan 8.230 nan 0.000 0.423 54 T N 2.941 117.474 114.554 -0.034 0.000 2.618 54 T HA 0.842 5.192 4.350 0.000 0.000 0.286 54 T C -1.037 173.584 174.700 -0.131 0.000 1.027 54 T CA -0.041 62.014 62.100 -0.075 0.000 1.063 54 T CB 1.150 69.968 68.868 -0.083 0.000 1.440 54 T HN 0.833 nan 8.240 nan 0.000 0.505 55 A N 0.395 123.082 122.820 -0.221 0.000 2.327 55 A HA 0.701 5.021 4.320 0.000 0.000 0.283 55 A C 1.485 178.846 177.584 -0.372 0.000 1.127 55 A CA 0.238 52.070 52.037 -0.342 0.000 0.810 55 A CB 0.176 18.851 19.000 -0.541 0.000 1.066 55 A HN 1.164 nan 8.150 nan 0.000 0.492 56 A N 1.040 123.599 122.820 -0.435 0.000 2.019 56 A HA -0.149 4.171 4.320 0.000 0.000 0.219 56 A C 1.683 179.098 177.584 -0.281 0.000 1.164 56 A CA 1.691 53.486 52.037 -0.403 0.000 0.644 56 A CB -0.941 17.646 19.000 -0.687 0.000 0.805 56 A HN 1.070 nan 8.150 nan 0.000 0.449 57 H N -2.325 116.548 119.070 -0.328 0.000 2.563 57 H HA 0.032 4.588 4.556 -0.000 0.000 0.272 57 H C 0.960 176.336 175.328 0.079 0.000 1.005 57 H CA 1.040 57.093 56.048 0.008 0.000 1.171 57 H CB -0.573 29.253 29.762 0.106 0.000 1.351 57 H HN 0.397 nan 8.280 nan 0.000 0.602 58 c N 1.438 119.957 118.600 -0.134 0.000 2.673 58 c HA 0.138 4.708 4.570 0.000 0.000 0.274 58 c C 1.091 175.358 174.090 0.296 0.000 1.276 58 c CA -0.645 55.725 56.329 0.069 0.000 1.701 58 c CB -1.411 41.060 42.510 -0.065 0.000 1.836 58 c HN 0.378 nan 8.230 nan 0.000 0.596 59 K N 2.726 123.246 120.400 0.199 0.000 2.491 59 K HA 0.051 4.371 4.320 0.000 0.000 0.279 59 K C -0.231 176.388 176.600 0.031 0.000 1.026 59 K CA 0.984 57.389 56.287 0.197 0.000 1.070 59 K CB -0.059 32.532 32.500 0.151 0.000 0.887 59 K HN 0.428 nan 8.250 nan 0.000 0.481 60 N N 0.923 119.495 118.700 -0.213 0.000 2.902 60 N HA 0.254 4.994 4.740 0.000 0.000 0.268 60 N C -0.935 174.225 175.510 -0.584 0.000 1.450 60 N CA -0.408 52.262 53.050 -0.633 0.000 0.819 60 N CB 1.203 38.788 38.487 -1.504 0.000 1.540 60 N HN 0.638 nan 8.380 nan 0.000 0.545 61 D N -1.308 118.796 120.400 -0.494 0.000 2.360 61 D HA 0.089 4.729 4.640 0.000 0.000 0.210 61 D C -0.489 175.532 176.300 -0.466 0.000 1.047 61 D CA 0.275 54.074 54.000 -0.335 0.000 0.854 61 D CB 0.056 40.773 40.800 -0.138 0.000 0.936 61 D HN 0.435 nan 8.370 nan 0.000 0.514 62 N N -0.618 117.612 118.700 -0.782 0.000 2.260 62 N HA 0.352 5.092 4.740 0.000 0.000 0.293 62 N C -2.033 172.905 175.510 -0.955 0.000 1.058 62 N CA -0.568 51.984 53.050 -0.829 0.000 0.824 62 N CB 1.581 39.313 38.487 -1.258 0.000 1.551 62 N HN -0.151 nan 8.380 nan 0.000 0.475 63 Y N 0.437 120.631 120.300 -0.176 0.000 2.477 63 Y HA 0.514 5.064 4.550 0.000 0.000 0.347 63 Y C -0.560 175.330 175.900 -0.017 0.000 0.981 63 Y CA -0.921 57.172 58.100 -0.011 0.000 1.033 63 Y CB 2.081 40.553 38.460 0.019 0.000 1.245 63 Y HN 0.396 nan 8.280 nan 0.000 0.455 64 E N 1.044 121.407 120.200 0.270 0.000 2.256 64 E HA 0.761 5.111 4.350 0.000 0.000 0.267 64 E C -1.526 175.232 176.600 0.265 0.000 0.892 64 E CA -0.870 55.614 56.400 0.139 0.000 0.775 64 E CB 2.711 32.566 29.700 0.258 0.000 1.207 64 E HN 0.329 nan 8.360 nan 0.000 0.420 65 V N 2.083 122.049 119.914 0.087 0.000 2.577 65 V HA 0.416 4.536 4.120 0.000 0.000 0.303 65 V C -1.318 174.926 176.094 0.250 0.000 1.042 65 V CA -0.860 61.584 62.300 0.240 0.000 0.872 65 V CB 1.150 33.071 31.823 0.164 0.000 0.998 65 V HN 0.639 nan 8.190 nan 0.000 0.423 66 W N 5.266 126.814 121.300 0.413 0.000 2.376 66 W HA 0.749 5.409 4.660 0.000 0.000 0.312 66 W C -0.467 176.234 176.519 0.302 0.000 1.060 66 W CA -0.364 57.196 57.345 0.357 0.000 1.221 66 W CB 1.569 31.204 29.460 0.291 0.000 1.281 66 W HN 0.345 nan 8.180 nan 0.000 0.456 70 R N -0.678 119.944 120.500 0.202 0.000 2.668 70 R HA 0.696 5.036 4.340 0.000 0.000 0.279 70 R C 0.273 176.688 176.300 0.192 0.000 0.976 70 R CA -0.728 55.456 56.100 0.140 0.000 0.978 70 R CB 1.711 32.031 30.300 0.033 0.000 1.133 70 R HN 0.260 nan 8.270 nan 0.000 0.484 71 H N 0.090 119.190 119.070 0.049 0.000 2.089 71 H HA 0.188 4.744 4.556 0.000 0.000 0.206 71 H C -0.394 174.888 175.328 -0.077 0.000 0.872 71 H CA 0.086 56.166 56.048 0.053 0.000 0.979 71 H CB 0.708 30.555 29.762 0.141 0.000 1.266 71 H HN 0.517 nan 8.280 nan 0.000 0.389 72 N N 0.932 119.623 118.700 -0.014 0.000 2.511 72 N HA 0.177 4.917 4.740 0.000 0.000 0.249 72 N C 0.468 175.890 175.510 -0.146 0.000 0.971 72 N CA -0.151 52.837 53.050 -0.104 0.000 0.938 72 N CB 0.821 39.317 38.487 0.014 0.000 1.131 72 N HN 0.253 nan 8.380 nan 0.000 0.505 73 L N 2.250 123.323 121.223 -0.251 0.000 2.131 73 L HA -0.043 4.297 4.340 0.000 0.000 0.210 73 L C 0.358 177.240 176.870 0.020 0.000 1.092 73 L CA 0.881 55.580 54.840 -0.236 0.000 0.759 73 L CB -0.153 41.640 42.059 -0.443 0.000 0.903 73 L HN 0.630 nan 8.230 nan 0.000 0.435 74 F N 0.355 120.211 119.950 -0.156 0.000 2.983 74 F HA 0.377 4.904 4.527 0.000 0.000 0.307 74 F C 0.402 176.136 175.800 -0.111 0.000 1.218 74 F CA -0.705 57.220 58.000 -0.125 0.000 1.323 74 F CB -0.523 38.424 39.000 -0.089 0.000 0.989 74 F HN 0.045 nan 8.300 nan 0.000 0.509 75 E N -0.654 119.564 120.200 0.030 0.000 2.433 75 E HA 0.258 4.608 4.350 0.000 0.000 0.278 75 E C -1.039 175.513 176.600 -0.080 0.000 0.976 75 E CA -1.031 55.357 56.400 -0.021 0.000 0.793 75 E CB 1.975 31.671 29.700 -0.005 0.000 1.311 75 E HN 0.059 nan 8.360 nan 0.000 0.460 76 N N 1.217 119.876 118.700 -0.068 0.000 2.408 76 N HA 0.137 4.877 4.740 0.000 0.000 0.257 76 N C -1.263 174.214 175.510 -0.054 0.000 1.064 76 N CA 0.004 53.005 53.050 -0.081 0.000 0.952 76 N CB 0.771 39.225 38.487 -0.054 0.000 1.093 76 N HN 0.222 nan 8.380 nan 0.000 0.490 77 E N 1.416 121.578 120.200 -0.063 0.000 2.158 77 E HA 0.205 4.555 4.350 0.000 0.000 0.271 77 E C 0.016 176.621 176.600 0.009 0.000 0.911 77 E CA -0.736 55.650 56.400 -0.022 0.000 0.767 77 E CB 1.046 30.737 29.700 -0.015 0.000 1.120 77 E HN 0.492 nan 8.360 nan 0.000 0.405 78 N N 1.037 119.745 118.700 0.012 0.000 2.513 78 N HA -0.125 4.615 4.740 0.000 0.000 0.187 78 N C 1.380 176.917 175.510 0.045 0.000 1.056 78 N CA 1.265 54.330 53.050 0.026 0.000 0.907 78 N CB -0.103 38.391 38.487 0.013 0.000 0.954 78 N HN 0.524 nan 8.380 nan 0.000 0.445 79 T N -2.592 111.992 114.554 0.050 0.000 3.057 79 T HA 0.345 4.695 4.350 0.000 0.000 0.254 79 T C 0.930 175.705 174.700 0.126 0.000 1.094 79 T CA -0.116 62.026 62.100 0.070 0.000 1.088 79 T CB 0.028 68.925 68.868 0.049 0.000 0.934 79 T HN 0.172 nan 8.240 nan 0.000 0.497 80 A N 1.863 124.773 122.820 0.150 0.000 2.511 80 A HA 0.403 4.723 4.320 0.000 0.000 0.242 80 A C 0.084 177.873 177.584 0.342 0.000 1.069 80 A CA -0.255 51.951 52.037 0.281 0.000 0.763 80 A CB 0.037 19.181 19.000 0.239 0.000 1.001 80 A HN 0.591 nan 8.150 nan 0.000 0.498 81 Q N 0.921 120.958 119.800 0.396 0.000 2.333 81 Q HA 0.510 4.850 4.340 0.000 0.000 0.267 81 Q C -1.412 174.618 176.000 0.049 0.000 1.012 81 Q CA -0.156 55.770 55.803 0.205 0.000 0.824 81 Q CB 2.629 31.555 28.738 0.313 0.000 1.290 81 Q HN 0.739 nan 8.270 nan 0.000 0.449 82 F N 2.871 122.403 119.950 -0.697 0.000 2.427 82 F HA 0.584 5.111 4.527 -0.000 0.000 0.346 82 F C -1.338 173.787 175.800 -1.126 0.000 1.120 82 F CA -0.805 56.513 58.000 -1.137 0.000 1.033 82 F CB 0.744 38.962 39.000 -1.303 0.000 1.126 82 F HN 0.471 nan 8.300 nan 0.000 0.462 83 F N 2.688 122.208 119.950 -0.716 0.000 2.603 83 F HA 0.675 5.202 4.527 -0.000 0.000 0.317 83 F C 0.506 175.861 175.800 -0.741 0.000 1.066 83 F CA -0.913 56.723 58.000 -0.607 0.000 0.941 83 F CB 1.721 40.539 39.000 -0.303 0.000 1.291 83 F HN 0.480 nan 8.300 nan 0.000 0.472 84 G N 0.215 108.823 108.800 -0.319 0.000 2.461 84 G HA2 0.600 4.560 3.960 0.000 0.000 0.329 84 G HA3 0.600 4.560 3.960 0.000 0.000 0.329 84 G C -1.692 173.151 174.900 -0.094 0.000 1.170 84 G CA -0.709 44.251 45.100 -0.234 0.000 0.935 84 G HN 0.457 nan 8.290 nan 0.000 0.492 85 V N 0.296 120.181 119.914 -0.049 0.000 2.459 85 V HA 0.369 4.489 4.120 0.000 0.000 0.295 85 V C 1.225 177.294 176.094 -0.041 0.000 1.029 85 V CA 0.121 62.392 62.300 -0.047 0.000 0.874 85 V CB 1.642 33.459 31.823 -0.010 0.000 0.985 85 V HN 1.033 nan 8.190 nan 0.000 0.438 86 T N 0.661 115.166 114.554 -0.082 0.000 3.037 86 T HA 0.547 4.897 4.350 0.000 0.000 0.252 86 T C 0.436 175.106 174.700 -0.050 0.000 1.073 86 T CA 0.553 62.616 62.100 -0.062 0.000 1.091 86 T CB 0.497 69.320 68.868 -0.076 0.000 0.935 86 T HN 1.037 nan 8.240 nan 0.000 0.488 87 A N 1.913 124.698 122.820 -0.058 0.000 2.589 87 A HA 0.625 4.945 4.320 0.000 0.000 0.296 87 A C -1.973 175.526 177.584 -0.142 0.000 1.062 87 A CA -0.883 51.089 52.037 -0.109 0.000 0.686 87 A CB 1.446 20.397 19.000 -0.082 0.000 1.282 87 A HN 0.387 nan 8.150 nan 0.000 0.404 88 D N -0.422 119.800 120.400 -0.296 0.000 2.350 88 D HA 0.646 5.286 4.640 0.000 0.000 0.245 88 D C -1.321 174.681 176.300 -0.497 0.000 1.036 88 D CA -0.572 53.293 54.000 -0.225 0.000 0.848 88 D CB 1.095 41.864 40.800 -0.051 0.000 1.307 88 D HN 0.200 nan 8.370 nan 0.000 0.469 89 F N 0.969 120.965 119.950 0.077 0.000 2.550 89 F HA 0.300 4.828 4.527 0.000 0.000 0.348 89 F C -1.967 173.863 175.800 0.051 0.000 1.219 89 F CA -1.446 56.600 58.000 0.076 0.000 1.203 89 F CB 1.014 40.082 39.000 0.113 0.000 1.436 89 F HN 0.005 nan 8.300 nan 0.000 0.541 90 P HA 0.050 nan 4.420 nan 0.000 0.275 90 P C -0.315 177.079 177.300 0.155 0.000 1.228 90 P CA -0.175 63.003 63.100 0.129 0.000 0.786 90 P CB 0.623 32.402 31.700 0.132 0.000 0.927 91 H N 4.171 123.299 119.070 0.097 0.000 2.929 91 H HA 0.038 4.594 4.556 0.000 0.000 0.317 91 H C -1.379 174.038 175.328 0.149 0.000 1.031 91 H CA -1.270 54.842 56.048 0.107 0.000 1.466 91 H CB 0.734 30.543 29.762 0.079 0.000 1.482 91 H HN 0.208 nan 8.280 nan 0.000 0.561 92 P HA -0.075 nan 4.420 nan 0.000 0.219 92 P C 1.269 178.700 177.300 0.218 0.000 1.146 92 P CA 1.339 64.468 63.100 0.049 0.000 0.808 92 P CB -0.010 31.642 31.700 -0.079 0.000 0.779 93 G N -1.490 107.602 108.800 0.487 0.000 2.920 93 G HA2 -0.135 3.825 3.960 0.000 0.000 0.208 93 G HA3 -0.135 3.825 3.960 0.000 0.000 0.208 93 G C 0.217 175.287 174.900 0.283 0.000 1.159 93 G CA -0.387 44.919 45.100 0.343 0.000 0.784 93 G HN 0.262 nan 8.290 nan 0.000 0.535 94 F N 2.461 122.531 119.950 0.201 0.000 2.662 94 F HA 0.504 5.031 4.527 0.000 0.000 0.365 94 F C 0.497 176.348 175.800 0.085 0.000 1.222 94 F CA -0.105 57.964 58.000 0.115 0.000 1.315 94 F CB -0.089 38.987 39.000 0.127 0.000 1.711 94 F HN 0.078 nan 8.300 nan 0.000 0.651 95 S N 0.000 115.655 115.700 -0.075 0.000 2.498 95 S HA 0.000 4.470 4.470 0.000 0.000 0.327 95 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 95 S CB 0.000 63.205 63.200 0.009 0.000 0.593 95 S HN 0.000 nan 8.310 nan 0.000 0.517