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 1b33_1_O DATA FIRST_RESID 1 DATA SEQUENCE GRLFKITACV PSQTRIRTQR ELQNTYFTKL VPYENWFREQ QRIQKMGGKI DATA SEQUENCE VKVELATGKQ GINTGLA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 2 R N 0.322 120.803 120.500 -0.032 0.000 2.697 2 R HA 0.383 4.723 4.340 0.000 0.000 0.265 2 R C -0.964 175.319 176.300 -0.027 0.000 1.009 2 R CA 0.247 56.299 56.100 -0.080 0.000 1.099 2 R CB 0.598 30.785 30.300 -0.189 0.000 0.965 2 R HN 0.087 nan 8.270 nan 0.000 0.428 3 L N 1.506 122.670 121.223 -0.099 0.000 2.341 3 L HA 0.530 4.870 4.340 0.000 0.000 0.267 3 L C -0.663 176.086 176.870 -0.202 0.000 1.009 3 L CA -0.672 54.134 54.840 -0.056 0.000 0.819 3 L CB 1.393 43.443 42.059 -0.016 0.000 1.323 3 L HN 0.478 nan 8.230 nan 0.000 0.425 4 F N 0.758 120.653 119.950 -0.093 0.000 2.508 4 F HA 0.521 5.048 4.527 0.000 0.000 0.325 4 F C 0.072 175.723 175.800 -0.248 0.000 1.090 4 F CA -0.719 57.135 58.000 -0.243 0.000 0.945 4 F CB 1.870 40.537 39.000 -0.555 0.000 1.156 4 F HN 0.258 nan 8.300 nan 0.000 0.463 5 K N 5.097 125.490 120.400 -0.013 0.000 2.389 5 K HA 0.588 4.908 4.320 0.000 0.000 0.261 5 K C -1.297 175.233 176.600 -0.117 0.000 1.014 5 K CA -0.546 55.711 56.287 -0.050 0.000 0.920 5 K CB 0.510 32.996 32.500 -0.023 0.000 1.149 5 K HN 0.621 nan 8.250 nan 0.000 0.444 6 I N 0.233 120.701 120.570 -0.172 0.000 2.525 6 I HA 0.542 4.712 4.170 0.000 0.000 0.301 6 I C -0.864 175.163 176.117 -0.150 0.000 0.992 6 I CA -0.187 60.981 61.300 -0.220 0.000 1.162 6 I CB 2.343 40.099 38.000 -0.407 0.000 1.332 6 I HN 0.305 nan 8.210 nan 0.000 0.458 7 T N 4.467 118.895 114.554 -0.210 0.000 2.879 7 T HA 0.883 5.233 4.350 0.000 0.000 0.290 7 T C -0.458 173.934 174.700 -0.514 0.000 0.993 7 T CA -0.416 61.494 62.100 -0.317 0.000 0.975 7 T CB 1.395 70.185 68.868 -0.130 0.000 0.981 7 T HN 1.048 nan 8.240 nan 0.000 0.439 8 A N 1.144 123.391 122.820 -0.954 0.000 2.567 8 A HA 0.879 5.199 4.320 0.000 0.000 0.289 8 A C -1.231 175.768 177.584 -0.975 0.000 1.177 8 A CA -0.819 50.690 52.037 -0.881 0.000 0.694 8 A CB 1.407 19.978 19.000 -0.716 0.000 1.292 8 A HN 0.964 nan 8.150 nan 0.000 0.425 9 C N 0.779 119.727 119.300 -0.587 0.000 2.481 9 C HA 0.750 5.210 4.460 0.000 0.000 0.324 9 C C -1.355 173.579 174.990 -0.093 0.000 1.170 9 C CA -0.237 58.568 59.018 -0.355 0.000 1.361 9 C CB 0.014 27.543 27.740 -0.352 0.000 1.977 9 C HN 0.790 nan 8.230 nan 0.000 0.459 10 V N 8.322 128.266 119.914 0.050 0.000 2.531 10 V HA 0.499 4.620 4.120 0.000 0.000 0.301 10 V C -1.937 174.194 176.094 0.062 0.000 1.034 10 V CA -0.927 61.418 62.300 0.075 0.000 0.865 10 V CB 1.846 33.756 31.823 0.145 0.000 0.995 10 V HN 0.804 nan 8.190 nan 0.000 0.424 11 P HA 0.338 nan 4.420 nan 0.000 0.286 11 P C 0.162 177.480 177.300 0.029 0.000 1.293 11 P CA -0.180 62.940 63.100 0.032 0.000 0.770 11 P CB 0.502 32.214 31.700 0.019 0.000 1.206 12 S N -1.234 114.480 115.700 0.023 0.000 2.632 12 S HA 0.126 4.596 4.470 0.000 0.000 0.267 12 S C 0.350 174.957 174.600 0.010 0.000 1.193 12 S CA -0.490 57.720 58.200 0.017 0.000 1.003 12 S CB 0.295 63.505 63.200 0.016 0.000 1.073 12 S HN 0.443 nan 8.310 nan 0.000 0.553 13 Q N -0.274 119.530 119.800 0.007 0.000 3.028 13 Q HA 0.188 4.528 4.340 0.000 0.000 0.204 13 Q C 1.214 177.216 176.000 0.003 0.000 1.155 13 Q CA 0.465 56.270 55.803 0.003 0.000 0.447 13 Q CB -0.237 28.502 28.738 0.001 0.000 5.412 13 Q HN 0.805 nan 8.270 nan 0.000 0.322 14 T N -1.230 113.325 114.554 0.002 0.000 3.086 14 T HA 0.299 4.649 4.350 0.000 0.000 0.250 14 T C 0.382 175.084 174.700 0.003 0.000 1.074 14 T CA -0.366 61.735 62.100 0.002 0.000 0.988 14 T CB 0.250 69.118 68.868 0.000 0.000 0.988 14 T HN 0.123 nan 8.240 nan 0.000 0.530 15 R N 1.632 122.134 120.500 0.003 0.000 2.441 15 R HA 0.390 4.730 4.340 0.000 0.000 0.284 15 R C -0.201 176.102 176.300 0.006 0.000 1.070 15 R CA -1.093 55.009 56.100 0.004 0.000 1.047 15 R CB 0.443 30.744 30.300 0.003 0.000 1.016 15 R HN 0.266 nan 8.270 nan 0.000 0.477 16 I N 4.952 125.525 120.570 0.006 0.000 2.313 16 I HA 0.149 4.319 4.170 0.000 0.000 0.286 16 I C 0.571 176.693 176.117 0.008 0.000 1.091 16 I CA -0.606 60.698 61.300 0.007 0.000 1.216 16 I CB 0.006 38.010 38.000 0.007 0.000 1.434 16 I HN 0.193 nan 8.210 nan 0.000 0.487 17 R N 4.012 124.518 120.500 0.009 0.000 2.473 17 R HA 0.033 4.373 4.340 0.000 0.000 0.315 17 R C 1.196 177.502 176.300 0.010 0.000 0.972 17 R CA 0.089 56.195 56.100 0.009 0.000 1.047 17 R CB -0.219 30.088 30.300 0.012 0.000 0.932 17 R HN 0.592 nan 8.270 nan 0.000 0.411 18 T N -1.011 113.548 114.554 0.008 0.000 3.035 18 T HA -0.092 4.258 4.350 0.000 0.000 0.259 18 T C 0.949 175.654 174.700 0.008 0.000 1.078 18 T CA 0.085 62.190 62.100 0.008 0.000 1.132 18 T CB 0.335 69.207 68.868 0.006 0.000 0.900 18 T HN 0.557 nan 8.240 nan 0.000 0.480 19 Q N 1.872 121.676 119.800 0.008 0.000 2.352 19 Q HA 0.145 4.485 4.340 0.000 0.000 0.260 19 Q C 0.048 176.055 176.000 0.011 0.000 0.976 19 Q CA -0.651 55.156 55.803 0.008 0.000 0.881 19 Q CB 0.646 29.388 28.738 0.006 0.000 1.235 19 Q HN 0.329 nan 8.270 nan 0.000 0.419 20 R N 2.901 123.408 120.500 0.012 0.000 2.480 20 R HA -0.089 4.251 4.340 0.000 0.000 0.303 20 R C -0.165 176.147 176.300 0.021 0.000 0.985 20 R CA 0.517 56.627 56.100 0.017 0.000 1.051 20 R CB 0.438 30.748 30.300 0.017 0.000 0.935 20 R HN 0.700 nan 8.270 nan 0.000 0.410 21 E N 4.362 124.578 120.200 0.028 0.000 2.562 21 E HA -0.060 4.290 4.350 0.000 0.000 0.214 21 E C 1.181 177.814 176.600 0.056 0.000 0.979 21 E CA -0.027 56.394 56.400 0.035 0.000 1.002 21 E CB 0.258 29.976 29.700 0.031 0.000 1.048 21 E HN 0.551 nan 8.360 nan 0.000 0.488 22 L N 2.572 123.830 121.223 0.057 0.000 2.127 22 L HA -0.199 4.141 4.340 0.000 0.000 0.211 22 L C 2.261 179.193 176.870 0.103 0.000 1.089 22 L CA 1.826 56.712 54.840 0.078 0.000 0.757 22 L CB -0.237 41.856 42.059 0.055 0.000 0.899 22 L HN 0.076 nan 8.230 nan 0.000 0.434 23 Q N -1.780 118.069 119.800 0.081 0.000 2.378 23 Q HA -0.091 4.249 4.340 0.000 0.000 0.205 23 Q C 0.914 176.978 176.000 0.106 0.000 0.954 23 Q CA 1.132 56.990 55.803 0.092 0.000 0.901 23 Q CB -0.483 28.290 28.738 0.058 0.000 0.981 23 Q HN 0.537 nan 8.270 nan 0.000 0.483 24 N N 0.248 119.000 118.700 0.086 0.000 2.322 24 N HA 0.051 4.791 4.740 0.000 0.000 0.181 24 N C 1.039 176.635 175.510 0.143 0.000 1.088 24 N CA 0.850 53.931 53.050 0.053 0.000 0.885 24 N CB 0.435 38.923 38.487 0.003 0.000 1.013 24 N HN 0.200 nan 8.380 nan 0.000 0.472 25 T N -0.422 114.243 114.554 0.186 0.000 2.755 25 T HA -0.020 4.330 4.350 0.000 0.000 0.251 25 T C 0.212 175.090 174.700 0.297 0.000 1.044 25 T CA 0.805 63.034 62.100 0.214 0.000 1.154 25 T CB -0.170 68.794 68.868 0.160 0.000 0.866 25 T HN 0.098 nan 8.240 nan 0.000 0.416 26 Y N 2.627 123.026 120.300 0.166 0.000 2.341 26 Y HA 0.478 5.028 4.550 0.000 0.000 0.340 26 Y C -0.805 175.203 175.900 0.180 0.000 0.997 26 Y CA -2.129 56.024 58.100 0.088 0.000 1.149 26 Y CB 0.287 38.764 38.460 0.029 0.000 1.171 26 Y HN 0.206 nan 8.280 nan 0.000 0.494 27 F N 0.791 120.791 119.950 0.083 0.000 2.643 27 F HA 0.779 5.306 4.527 0.000 0.000 0.314 27 F C -1.207 174.629 175.800 0.060 0.000 1.096 27 F CA -1.155 56.895 58.000 0.084 0.000 0.953 27 F CB 1.623 40.648 39.000 0.042 0.000 1.345 27 F HN 0.106 nan 8.300 nan 0.000 0.468 28 T N 2.110 116.820 114.554 0.261 0.000 2.963 28 T HA 0.492 4.842 4.350 0.000 0.000 0.328 28 T C -0.892 173.928 174.700 0.201 0.000 1.048 28 T CA -0.588 61.597 62.100 0.142 0.000 1.033 28 T CB 0.830 69.754 68.868 0.092 0.000 1.010 28 T HN 0.526 nan 8.240 nan 0.000 0.469 29 K N 2.042 122.582 120.400 0.233 0.000 2.318 29 K HA 0.700 5.020 4.320 0.000 0.000 0.249 29 K C -1.094 175.562 176.600 0.092 0.000 0.942 29 K CA -0.838 55.555 56.287 0.177 0.000 0.808 29 K CB 1.363 33.998 32.500 0.224 0.000 1.189 29 K HN 0.248 nan 8.250 nan 0.000 0.428 30 L N 2.342 123.605 121.223 0.067 0.000 2.265 30 L HA 0.369 4.709 4.340 0.000 0.000 0.288 30 L C -0.891 176.019 176.870 0.066 0.000 1.058 30 L CA -0.268 54.598 54.840 0.045 0.000 0.809 30 L CB 1.163 43.244 42.059 0.037 0.000 1.179 30 L HN 0.272 nan 8.230 nan 0.000 0.429 31 V N 5.813 125.766 119.914 0.065 0.000 2.378 31 V HA 0.415 4.535 4.120 0.000 0.000 0.288 31 V C -2.171 174.041 176.094 0.197 0.000 1.016 31 V CA -1.922 60.456 62.300 0.130 0.000 0.840 31 V CB 1.578 33.491 31.823 0.150 0.000 0.994 31 V HN 0.574 nan 8.190 nan 0.000 0.431 32 P HA 0.021 nan 4.420 nan 0.000 0.266 32 P C 0.393 177.913 177.300 0.366 0.000 1.195 32 P CA 0.153 63.387 63.100 0.223 0.000 0.768 32 P CB 0.442 32.243 31.700 0.168 0.000 0.838 33 Y N 4.396 124.869 120.300 0.288 0.000 2.139 33 Y HA -0.320 4.230 4.550 0.000 0.000 0.282 33 Y C 1.957 178.079 175.900 0.371 0.000 1.179 33 Y CA 2.016 60.385 58.100 0.449 0.000 1.161 33 Y CB -0.265 38.339 38.460 0.239 0.000 0.970 33 Y HN 0.413 nan 8.280 nan 0.000 0.511 34 E N -0.339 120.113 120.200 0.421 0.000 2.463 34 E HA -0.196 4.154 4.350 0.000 0.000 0.201 34 E C 0.508 177.215 176.600 0.178 0.000 1.045 34 E CA 1.520 58.086 56.400 0.277 0.000 0.872 34 E CB -0.770 29.063 29.700 0.222 0.000 0.797 34 E HN 0.749 nan 8.360 nan 0.000 0.538 35 N N -0.780 118.042 118.700 0.204 0.000 2.143 35 N HA 0.082 4.822 4.740 0.000 0.000 0.222 35 N C 0.944 176.589 175.510 0.225 0.000 1.264 35 N CA -0.335 52.820 53.050 0.176 0.000 0.897 35 N CB 0.037 38.624 38.487 0.165 0.000 1.092 35 N HN 0.183 nan 8.380 nan 0.000 0.516 36 W N 0.896 122.180 121.300 -0.026 0.000 2.355 36 W HA -0.165 4.495 4.660 0.000 0.000 0.309 36 W C 1.177 177.609 176.519 -0.145 0.000 1.206 36 W CA 0.751 58.007 57.345 -0.150 0.000 1.284 36 W CB -0.219 29.001 29.460 -0.399 0.000 1.145 36 W HN 0.047 nan 8.180 nan 0.000 0.502 37 F N 1.590 121.303 119.950 -0.395 0.000 2.126 37 F HA -0.256 4.271 4.527 0.000 0.000 0.299 37 F C 2.656 178.221 175.800 -0.392 0.000 1.096 37 F CA 2.388 60.102 58.000 -0.476 0.000 1.255 37 F CB -0.536 38.301 39.000 -0.271 0.000 0.997 37 F HN -0.239 nan 8.300 nan 0.000 0.479 38 R N 0.367 120.860 120.500 -0.012 0.000 2.062 38 R HA -0.153 4.187 4.340 0.000 0.000 0.231 38 R C 2.212 178.438 176.300 -0.125 0.000 1.136 38 R CA 1.752 57.837 56.100 -0.025 0.000 0.948 38 R CB -0.645 29.676 30.300 0.035 0.000 0.845 38 R HN 0.283 nan 8.270 nan 0.000 0.430 39 E N 0.186 120.324 120.200 -0.102 0.000 2.051 39 E HA -0.235 4.115 4.350 0.000 0.000 0.192 39 E C 1.908 178.341 176.600 -0.277 0.000 0.991 39 E CA 1.718 58.089 56.400 -0.050 0.000 0.799 39 E CB -0.174 29.660 29.700 0.224 0.000 0.748 39 E HN 0.399 nan 8.360 nan 0.000 0.449 40 Q N -0.278 119.007 119.800 -0.858 0.000 2.112 40 Q HA -0.262 4.078 4.340 0.000 0.000 0.206 40 Q C 2.264 177.919 176.000 -0.575 0.000 0.987 40 Q CA 1.921 57.072 55.803 -1.087 0.000 0.858 40 Q CB -0.062 27.578 28.738 -1.830 0.000 0.905 40 Q HN 0.442 nan 8.270 nan 0.000 0.420 41 Q N -0.268 119.224 119.800 -0.513 0.000 2.119 41 Q HA -0.180 4.160 4.340 0.000 0.000 0.201 41 Q C 2.184 178.071 176.000 -0.188 0.000 0.972 41 Q CA 1.203 56.808 55.803 -0.331 0.000 0.847 41 Q CB -0.169 28.404 28.738 -0.274 0.000 0.903 41 Q HN 0.327 nan 8.270 nan 0.000 0.433 42 R N 0.924 121.338 120.500 -0.143 0.000 2.073 42 R HA -0.123 4.217 4.340 0.000 0.000 0.234 42 R C 2.214 178.480 176.300 -0.056 0.000 1.134 42 R CA 1.122 57.178 56.100 -0.074 0.000 0.952 42 R CB -0.233 30.040 30.300 -0.044 0.000 0.850 42 R HN 0.198 nan 8.270 nan 0.000 0.433 43 I N 0.974 121.515 120.570 -0.048 0.000 2.208 43 I HA -0.337 3.833 4.170 0.000 0.000 0.245 43 I C 2.468 178.559 176.117 -0.044 0.000 1.097 43 I CA 1.592 62.892 61.300 0.001 0.000 1.363 43 I CB -0.309 37.721 38.000 0.051 0.000 1.051 43 I HN 0.394 nan 8.210 nan 0.000 0.413 44 Q N 0.683 120.422 119.800 -0.101 0.000 2.016 44 Q HA -0.215 4.125 4.340 0.000 0.000 0.200 44 Q C 2.214 178.169 176.000 -0.076 0.000 0.978 44 Q CA 1.431 57.171 55.803 -0.105 0.000 0.833 44 Q CB -0.136 28.507 28.738 -0.157 0.000 0.895 44 Q HN 0.446 nan 8.270 nan 0.000 0.427 45 K N 0.254 120.609 120.400 -0.075 0.000 2.209 45 K HA -0.075 4.245 4.320 0.000 0.000 0.204 45 K C 1.948 178.526 176.600 -0.036 0.000 1.048 45 K CA 1.063 57.317 56.287 -0.054 0.000 0.940 45 K CB -0.021 32.447 32.500 -0.052 0.000 0.729 45 K HN 0.207 nan 8.250 nan 0.000 0.451 46 M N -0.909 118.673 119.600 -0.030 0.000 2.296 46 M HA -0.043 4.437 4.480 0.000 0.000 0.265 46 M C 1.059 177.352 176.300 -0.012 0.000 1.064 46 M CA 1.387 56.678 55.300 -0.014 0.000 1.109 46 M CB 0.268 32.868 32.600 0.000 0.000 1.396 46 M HN 0.496 nan 8.290 nan 0.000 0.430 47 G N 0.006 108.793 108.800 -0.021 0.000 2.148 47 G HA2 -0.140 3.820 3.960 0.000 0.000 0.203 47 G HA3 -0.140 3.820 3.960 0.000 0.000 0.203 47 G C 0.195 175.082 174.900 -0.021 0.000 0.993 47 G CA -0.317 44.770 45.100 -0.021 0.000 0.661 47 G HN 0.645 nan 8.290 nan 0.000 0.518 48 G N -0.207 108.582 108.800 -0.018 0.000 2.444 48 G HA2 0.517 4.477 3.960 0.000 0.000 0.268 48 G HA3 0.517 4.477 3.960 0.000 0.000 0.268 48 G C -0.095 174.769 174.900 -0.060 0.000 1.203 48 G CA -0.134 44.951 45.100 -0.024 0.000 0.835 48 G HN 0.334 nan 8.290 nan 0.000 0.543 49 K N 2.389 122.733 120.400 -0.092 0.000 2.213 49 K HA 0.275 4.595 4.320 0.000 0.000 0.270 49 K C -0.369 176.134 176.600 -0.161 0.000 1.002 49 K CA -0.542 55.681 56.287 -0.107 0.000 0.868 49 K CB 0.888 33.333 32.500 -0.092 0.000 1.093 49 K HN 0.373 nan 8.250 nan 0.000 0.454 50 I N 5.897 126.394 120.570 -0.122 0.000 2.308 50 I HA -0.018 4.152 4.170 0.000 0.000 0.293 50 I C 1.419 177.468 176.117 -0.113 0.000 1.078 50 I CA -0.431 60.796 61.300 -0.121 0.000 1.292 50 I CB 1.234 39.218 38.000 -0.027 0.000 1.423 50 I HN 0.428 nan 8.210 nan 0.000 0.493 51 V N 5.407 125.219 119.914 -0.171 0.000 2.346 51 V HA -0.026 4.094 4.120 0.000 0.000 0.244 51 V C 0.971 177.031 176.094 -0.057 0.000 1.037 51 V CA 1.351 63.586 62.300 -0.109 0.000 1.029 51 V CB -0.422 31.326 31.823 -0.125 0.000 0.663 51 V HN 0.643 nan 8.190 nan 0.000 0.454 52 K N -0.627 119.729 120.400 -0.073 0.000 2.477 52 K HA 0.684 5.004 4.320 0.000 0.000 0.255 52 K C -2.027 174.538 176.600 -0.059 0.000 0.952 52 K CA -0.439 55.824 56.287 -0.041 0.000 0.826 52 K CB 2.954 35.439 32.500 -0.025 0.000 1.331 52 K HN -0.024 nan 8.250 nan 0.000 0.437 53 V N 2.619 122.513 119.914 -0.034 0.000 2.655 53 V HA 0.320 4.440 4.120 0.000 0.000 0.301 53 V C -1.131 174.975 176.094 0.019 0.000 1.082 53 V CA -0.804 61.455 62.300 -0.068 0.000 0.899 53 V CB 1.845 33.637 31.823 -0.052 0.000 1.014 53 V HN 0.807 nan 8.190 nan 0.000 0.429 54 E N 2.858 123.078 120.200 0.032 0.000 2.299 54 E HA 0.600 4.950 4.350 0.000 0.000 0.265 54 E C -1.344 175.302 176.600 0.075 0.000 0.911 54 E CA -1.147 55.286 56.400 0.055 0.000 0.789 54 E CB 2.925 32.628 29.700 0.005 0.000 1.246 54 E HN 0.451 nan 8.360 nan 0.000 0.427 55 L N 2.353 123.555 121.223 -0.036 0.000 2.314 55 L HA 0.362 4.702 4.340 0.000 0.000 0.275 55 L C 0.718 177.489 176.870 -0.165 0.000 1.068 55 L CA 0.212 54.906 54.840 -0.244 0.000 0.894 55 L CB 0.155 42.072 42.059 -0.238 0.000 1.275 55 L HN 0.784 nan 8.230 nan 0.000 0.432 56 A N 2.336 125.068 122.820 -0.146 0.000 1.903 56 A HA -0.261 4.059 4.320 0.000 0.000 0.219 56 A C 1.952 179.482 177.584 -0.090 0.000 1.191 56 A CA 2.481 54.465 52.037 -0.089 0.000 0.638 56 A CB -1.048 17.915 19.000 -0.063 0.000 0.823 56 A HN 0.789 nan 8.150 nan 0.000 0.451 57 T N -3.522 110.959 114.554 -0.122 0.000 3.051 57 T HA 0.325 4.675 4.350 0.000 0.000 0.269 57 T C 1.717 176.364 174.700 -0.089 0.000 1.127 57 T CA 1.263 63.303 62.100 -0.100 0.000 1.107 57 T CB -0.423 68.377 68.868 -0.113 0.000 0.898 57 T HN 1.840 nan 8.240 nan 0.000 0.517 58 G N 1.599 110.342 108.800 -0.095 0.000 5.347 58 G HA2 -0.291 3.669 3.960 0.000 0.000 0.299 58 G HA3 -0.291 3.669 3.960 0.000 0.000 0.299 58 G C -0.033 174.826 174.900 -0.069 0.000 1.492 58 G CA -0.099 44.959 45.100 -0.070 0.000 0.991 58 G HN 0.625 nan 8.290 nan 0.000 0.749 59 K N 3.282 123.643 120.400 -0.065 0.000 2.430 59 K HA 0.367 4.687 4.320 0.000 0.000 0.280 59 K C 0.968 177.528 176.600 -0.068 0.000 1.063 59 K CA 0.746 56.998 56.287 -0.057 0.000 1.071 59 K CB 0.399 32.869 32.500 -0.050 0.000 0.899 59 K HN 0.823 nan 8.250 nan 0.000 0.473 60 Q N 1.387 121.160 119.800 -0.046 0.000 2.215 60 Q HA 0.537 4.877 4.340 0.000 0.000 0.256 60 Q C 0.492 176.477 176.000 -0.025 0.000 0.972 60 Q CA -0.563 55.219 55.803 -0.035 0.000 0.889 60 Q CB 1.237 29.970 28.738 -0.007 0.000 1.281 60 Q HN 0.593 nan 8.270 nan 0.000 0.456 61 G N 1.490 110.279 108.800 -0.019 0.000 2.147 61 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 61 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 61 G C -0.059 174.824 174.900 -0.027 0.000 1.005 61 G CA 0.077 45.169 45.100 -0.013 0.000 0.713 61 G HN 0.627 nan 8.290 nan 0.000 0.515 62 I N 0.340 120.880 120.570 -0.049 0.000 2.556 62 I HA 0.119 4.290 4.170 0.000 0.000 0.284 62 I C 1.284 177.371 176.117 -0.050 0.000 1.114 62 I CA -0.472 60.796 61.300 -0.054 0.000 1.418 62 I CB 0.751 38.706 38.000 -0.076 0.000 1.394 62 I HN 0.012 nan 8.210 nan 0.000 0.552 63 N N 2.498 121.176 118.700 -0.036 0.000 2.436 63 N HA 0.035 4.775 4.740 0.000 0.000 0.178 63 N C 0.330 175.821 175.510 -0.032 0.000 1.026 63 N CA 0.632 53.664 53.050 -0.029 0.000 0.880 63 N CB 0.402 38.879 38.487 -0.018 0.000 1.061 63 N HN 0.600 nan 8.380 nan 0.000 0.434 64 T N -1.578 112.957 114.554 -0.032 0.000 2.933 64 T HA 0.532 4.882 4.350 0.000 0.000 0.305 64 T C -0.657 174.022 174.700 -0.034 0.000 1.092 64 T CA -0.076 62.006 62.100 -0.030 0.000 1.008 64 T CB 1.092 69.948 68.868 -0.021 0.000 1.102 64 T HN 0.369 nan 8.240 nan 0.000 0.469 65 G N 3.277 112.056 108.800 -0.035 0.000 2.526 65 G HA2 -0.108 3.852 3.960 0.000 0.000 0.225 65 G HA3 -0.108 3.852 3.960 0.000 0.000 0.225 65 G C 0.381 175.252 174.900 -0.049 0.000 1.120 65 G CA 0.071 45.150 45.100 -0.035 0.000 0.904 65 G HN 0.758 nan 8.290 nan 0.000 0.498 66 L N -0.371 120.820 121.223 -0.054 0.000 2.585 66 L HA 0.440 4.780 4.340 0.000 0.000 0.226 66 L C 2.136 178.972 176.870 -0.056 0.000 1.113 66 L CA 0.430 55.226 54.840 -0.074 0.000 0.876 66 L CB -0.249 41.755 42.059 -0.091 0.000 1.072 66 L HN 0.626 nan 8.230 nan 0.000 0.468 67 A N 0.000 122.798 122.820 -0.037 0.000 2.254 67 A HA 0.000 4.320 4.320 0.000 0.000 0.244 67 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 67 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 67 A HN 0.000 nan 8.150 nan 0.000 0.486