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 1xcq_1_L DATA FIRST_RESID 17 DATA SEQUENCE PKEEVTIKVN LIFADGKIQT AEFKGTFEEA TAEAYRYAAL HAKVNGEWTA DATA SEQUENCE DLEDGGNHMN IKFAGK 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 17 P HA 0.000 nan 4.420 nan 0.000 0.216 17 P C 0.000 177.311 177.300 0.019 0.000 1.155 17 P CA 0.000 63.109 63.100 0.015 0.000 0.800 17 P CB 0.000 31.709 31.700 0.015 0.000 0.726 18 K N 0.058 120.472 120.400 0.024 0.000 5.768 18 K HA 0.415 4.730 4.320 -0.008 0.000 0.816 18 K C 0.402 177.020 176.600 0.029 0.000 2.295 18 K CA 1.991 58.298 56.287 0.032 0.000 1.687 18 K CB -2.408 30.111 32.500 0.032 0.000 2.715 18 K HN 0.816 nan 8.250 nan 0.000 0.182 19 E N 0.784 121.004 120.200 0.035 0.000 3.840 19 E HA 0.563 4.908 4.350 -0.008 0.000 0.562 19 E C 0.670 177.282 176.600 0.019 0.000 0.276 19 E CA 1.334 57.750 56.400 0.027 0.000 3.476 19 E CB 0.092 29.812 29.700 0.033 0.000 2.293 19 E HN 1.433 nan 8.360 nan 0.000 0.336 20 E N -1.251 118.956 120.200 0.011 0.000 2.415 20 E HA 0.263 4.608 4.350 -0.008 0.000 0.287 20 E C -1.371 175.215 176.600 -0.024 0.000 1.068 20 E CA -0.195 56.204 56.400 -0.002 0.000 0.732 20 E CB 0.610 30.307 29.700 -0.004 0.000 1.168 20 E HN 0.346 nan 8.360 nan 0.000 0.418 21 V N 0.340 120.233 119.914 -0.035 0.000 3.083 21 V HA 0.420 4.535 4.120 -0.008 0.000 0.306 21 V C 0.899 176.923 176.094 -0.117 0.000 1.077 21 V CA -0.201 62.058 62.300 -0.069 0.000 1.073 21 V CB 1.667 33.450 31.823 -0.068 0.000 1.081 21 V HN 0.296 nan 8.190 nan 0.000 0.474 22 T N 2.281 116.759 114.554 -0.126 0.000 2.923 22 T HA 0.567 4.912 4.350 -0.008 0.000 0.281 22 T C -0.544 174.032 174.700 -0.207 0.000 0.995 22 T CA -0.323 61.690 62.100 -0.146 0.000 0.985 22 T CB 1.048 69.844 68.868 -0.121 0.000 1.114 22 T HN 0.297 nan 8.240 nan 0.000 0.548 23 I N 2.176 122.632 120.570 -0.190 0.000 2.411 23 I HA 0.304 4.469 4.170 -0.008 0.000 0.284 23 I C -0.027 175.966 176.117 -0.206 0.000 1.012 23 I CA -0.644 60.529 61.300 -0.212 0.000 1.119 23 I CB 1.574 39.486 38.000 -0.147 0.000 1.261 23 I HN 0.528 nan 8.210 nan 0.000 0.448 24 K N 4.490 124.704 120.400 -0.309 0.000 2.322 24 K HA 0.512 4.827 4.320 -0.008 0.000 0.283 24 K C -0.546 175.754 176.600 -0.500 0.000 1.042 24 K CA -0.077 55.931 56.287 -0.466 0.000 0.958 24 K CB 1.772 33.785 32.500 -0.811 0.000 0.984 24 K HN 0.310 nan 8.250 nan 0.000 0.473 25 V N 2.781 122.550 119.914 -0.242 0.000 3.147 25 V HA 0.317 4.432 4.120 -0.008 0.000 0.306 25 V C -1.604 174.543 176.094 0.089 0.000 1.209 25 V CA -0.899 61.390 62.300 -0.018 0.000 1.023 25 V CB 2.710 34.592 31.823 0.097 0.000 1.059 25 V HN 0.795 nan 8.190 nan 0.000 0.435 26 N N 2.494 121.296 118.700 0.170 0.000 2.284 26 N HA 0.685 5.420 4.740 -0.008 0.000 0.300 26 N C -1.305 174.301 175.510 0.161 0.000 1.047 26 N CA -0.444 52.707 53.050 0.169 0.000 0.821 26 N CB 1.877 40.467 38.487 0.171 0.000 1.337 26 N HN 0.556 nan 8.380 nan 0.000 0.482 27 L N 3.750 125.097 121.223 0.206 0.000 2.445 27 L HA 0.496 4.831 4.340 -0.008 0.000 0.252 27 L C -0.407 176.624 176.870 0.269 0.000 1.105 27 L CA -0.549 54.431 54.840 0.234 0.000 0.943 27 L CB 0.229 42.485 42.059 0.328 0.000 1.277 27 L HN 0.415 nan 8.230 nan 0.000 0.465 28 I N 0.783 121.438 120.570 0.142 0.000 2.648 28 I HA 0.179 4.344 4.170 -0.008 0.000 0.284 28 I C -0.159 176.011 176.117 0.088 0.000 1.153 28 I CA 0.351 61.762 61.300 0.184 0.000 1.426 28 I CB 0.289 38.347 38.000 0.097 0.000 1.381 28 I HN 0.228 nan 8.210 nan 0.000 0.571 29 F N 2.324 122.351 119.950 0.128 0.000 2.613 29 F HA 0.534 5.058 4.527 -0.005 0.000 0.342 29 F C 1.265 177.131 175.800 0.110 0.000 1.066 29 F CA -0.633 57.445 58.000 0.130 0.000 1.002 29 F CB 1.168 40.162 39.000 -0.010 0.000 1.319 29 F HN 0.491 nan 8.300 nan 0.000 0.495 30 A N 0.405 123.399 122.820 0.290 0.000 1.892 30 A HA -0.245 4.070 4.320 -0.008 0.000 0.218 30 A C 1.666 179.339 177.584 0.148 0.000 1.188 30 A CA 2.320 54.469 52.037 0.187 0.000 0.631 30 A CB -1.304 17.798 19.000 0.171 0.000 0.822 30 A HN 0.851 nan 8.150 nan 0.000 0.447 31 D N -2.449 118.046 120.400 0.158 0.000 2.351 31 D HA 0.244 4.879 4.640 -0.008 0.000 0.216 31 D C 1.167 177.521 176.300 0.091 0.000 0.968 31 D CA 1.384 55.444 54.000 0.100 0.000 0.899 31 D CB -0.388 40.454 40.800 0.070 0.000 0.907 31 D HN 0.944 nan 8.370 nan 0.000 0.514 32 G N 0.006 108.880 108.800 0.124 0.000 2.184 32 G HA2 -0.263 3.692 3.960 -0.008 0.000 0.206 32 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.206 32 G C 0.136 175.098 174.900 0.103 0.000 0.995 32 G CA -0.075 45.086 45.100 0.101 0.000 0.651 32 G HN 0.761 nan 8.290 nan 0.000 0.511 33 K N 0.343 120.812 120.400 0.115 0.000 2.258 33 K HA 0.670 4.985 4.320 -0.008 0.000 0.264 33 K C -0.135 176.572 176.600 0.179 0.000 1.007 33 K CA -0.194 56.137 56.287 0.074 0.000 0.941 33 K CB 0.935 33.403 32.500 -0.054 0.000 0.966 33 K HN 0.346 nan 8.250 nan 0.000 0.480 34 I N 1.489 122.127 120.570 0.113 0.000 2.548 34 I HA 0.184 4.349 4.170 -0.008 0.000 0.287 34 I C -0.734 175.441 176.117 0.097 0.000 1.103 34 I CA -0.824 60.579 61.300 0.172 0.000 1.049 34 I CB 2.064 40.139 38.000 0.126 0.000 1.232 34 I HN 0.648 nan 8.210 nan 0.000 0.429 35 Q N 3.067 122.957 119.800 0.150 0.000 2.297 35 Q HA 0.723 5.058 4.340 -0.008 0.000 0.269 35 Q C -0.987 175.089 176.000 0.126 0.000 1.051 35 Q CA -0.891 54.964 55.803 0.086 0.000 0.869 35 Q CB 2.973 31.747 28.738 0.060 0.000 1.346 35 Q HN 0.566 nan 8.270 nan 0.000 0.457 36 T N 0.619 115.216 114.554 0.072 0.000 2.928 36 T HA 0.701 5.046 4.350 -0.008 0.000 0.296 36 T C -1.427 173.271 174.700 -0.004 0.000 1.000 36 T CA -0.578 61.553 62.100 0.051 0.000 0.989 36 T CB 1.442 70.330 68.868 0.032 0.000 1.005 36 T HN 0.647 nan 8.240 nan 0.000 0.442 37 A N 2.885 125.681 122.820 -0.040 0.000 2.515 37 A HA 0.871 5.186 4.320 -0.008 0.000 0.296 37 A C -1.044 176.303 177.584 -0.394 0.000 1.094 37 A CA -0.876 51.041 52.037 -0.201 0.000 0.718 37 A CB 1.527 20.396 19.000 -0.217 0.000 1.307 37 A HN 0.734 nan 8.150 nan 0.000 0.408 38 E N -0.008 119.866 120.200 -0.545 0.000 2.238 38 E HA 0.604 4.949 4.350 -0.008 0.000 0.267 38 E C -1.917 174.269 176.600 -0.689 0.000 0.887 38 E CA -0.265 55.852 56.400 -0.472 0.000 0.769 38 E CB 2.126 31.662 29.700 -0.274 0.000 1.187 38 E HN 0.461 nan 8.360 nan 0.000 0.416 39 F N 1.577 121.432 119.950 -0.158 0.000 2.539 39 F HA 0.394 4.917 4.527 -0.007 0.000 0.328 39 F C 0.161 175.863 175.800 -0.163 0.000 1.148 39 F CA -0.860 57.044 58.000 -0.160 0.000 0.940 39 F CB 1.665 40.563 39.000 -0.170 0.000 1.194 39 F HN 0.075 nan 8.300 nan 0.000 0.438 40 K N 2.108 122.486 120.400 -0.037 0.000 2.203 40 K HA 0.894 5.209 4.320 -0.008 0.000 0.251 40 K C -0.037 176.541 176.600 -0.038 0.000 0.944 40 K CA -0.456 55.795 56.287 -0.060 0.000 0.829 40 K CB 2.023 34.481 32.500 -0.069 0.000 1.125 40 K HN 0.909 nan 8.250 nan 0.000 0.430 41 G N 0.248 109.022 108.800 -0.044 0.000 2.350 41 G HA2 -0.061 3.894 3.960 -0.008 0.000 0.282 41 G HA3 -0.061 3.894 3.960 -0.008 0.000 0.282 41 G C -1.089 173.810 174.900 -0.002 0.000 1.314 41 G CA -0.615 44.475 45.100 -0.016 0.000 0.915 41 G HN 0.580 nan 8.290 nan 0.000 0.499 42 T N -0.588 113.986 114.554 0.033 0.000 2.793 42 T HA 0.286 4.631 4.350 -0.008 0.000 0.289 42 T C 1.346 176.139 174.700 0.155 0.000 0.956 42 T CA 0.596 62.744 62.100 0.080 0.000 1.177 42 T CB 0.491 69.400 68.868 0.069 0.000 0.897 42 T HN 0.813 nan 8.240 nan 0.000 0.533 43 F N 2.364 122.317 119.950 0.005 0.000 2.079 43 F HA -0.329 4.194 4.527 -0.007 0.000 0.296 43 F C 2.342 178.147 175.800 0.008 0.000 1.084 43 F CA 1.883 59.886 58.000 0.004 0.000 1.236 43 F CB -0.010 38.994 39.000 0.007 0.000 0.984 43 F HN 0.685 nan 8.300 nan 0.000 0.488 44 E N 0.276 120.666 120.200 0.317 0.000 2.028 44 E HA -0.343 4.002 4.350 -0.008 0.000 0.217 44 E C 1.893 178.590 176.600 0.160 0.000 1.039 44 E CA 1.919 58.436 56.400 0.195 0.000 0.882 44 E CB -1.101 28.660 29.700 0.102 0.000 0.794 44 E HN 0.425 nan 8.360 nan 0.000 0.488 45 E N 0.833 121.094 120.200 0.102 0.000 2.265 45 E HA -0.079 4.266 4.350 -0.008 0.000 0.196 45 E C 1.709 178.335 176.600 0.043 0.000 0.996 45 E CA 1.126 57.563 56.400 0.062 0.000 0.832 45 E CB -0.232 29.495 29.700 0.045 0.000 0.756 45 E HN 0.316 nan 8.360 nan 0.000 0.491 46 A N -0.746 122.102 122.820 0.047 0.000 1.872 46 A HA -0.106 4.209 4.320 -0.008 0.000 0.214 46 A C 2.443 179.978 177.584 -0.082 0.000 1.187 46 A CA 1.804 53.825 52.037 -0.026 0.000 0.614 46 A CB -0.884 18.053 19.000 -0.105 0.000 0.826 46 A HN 0.319 nan 8.150 nan 0.000 0.442 47 T N -0.041 114.504 114.554 -0.015 0.000 2.698 47 T HA 0.057 4.402 4.350 -0.008 0.000 0.260 47 T C 2.281 176.958 174.700 -0.038 0.000 1.044 47 T CA 1.643 63.720 62.100 -0.039 0.000 1.149 47 T CB -0.545 68.469 68.868 0.243 0.000 0.864 47 T HN 0.582 nan 8.240 nan 0.000 0.419 48 A N 1.590 124.464 122.820 0.091 0.000 1.915 48 A HA -0.295 4.020 4.320 -0.008 0.000 0.220 48 A C 2.137 179.738 177.584 0.028 0.000 1.198 48 A CA 2.555 54.659 52.037 0.110 0.000 0.647 48 A CB -0.908 18.149 19.000 0.094 0.000 0.825 48 A HN 0.731 nan 8.150 nan 0.000 0.456 49 E N -0.344 119.834 120.200 -0.037 0.000 2.118 49 E HA -0.151 4.194 4.350 -0.008 0.000 0.195 49 E C 2.009 178.449 176.600 -0.267 0.000 0.992 49 E CA 1.305 57.660 56.400 -0.076 0.000 0.804 49 E CB -0.278 29.401 29.700 -0.035 0.000 0.741 49 E HN 0.586 nan 8.360 nan 0.000 0.458 50 A N -0.344 122.145 122.820 -0.551 0.000 1.935 50 A HA -0.057 4.258 4.320 -0.008 0.000 0.214 50 A C 1.711 179.004 177.584 -0.486 0.000 1.178 50 A CA 0.813 52.230 52.037 -1.033 0.000 0.640 50 A CB -0.529 17.783 19.000 -1.146 0.000 0.825 50 A HN 0.367 nan 8.150 nan 0.000 0.447 51 Y N -0.514 119.599 120.300 -0.312 0.000 2.365 51 Y HA 0.058 4.603 4.550 -0.008 0.000 0.293 51 Y C 2.236 178.016 175.900 -0.200 0.000 1.119 51 Y CA 1.171 59.068 58.100 -0.340 0.000 1.203 51 Y CB -0.156 38.195 38.460 -0.183 0.000 1.026 51 Y HN 0.253 nan 8.280 nan 0.000 0.549 52 R N -0.709 119.845 120.500 0.091 0.000 2.369 52 R HA -0.173 4.162 4.340 -0.008 0.000 0.200 52 R C 0.930 177.286 176.300 0.093 0.000 1.046 52 R CA 0.803 56.951 56.100 0.080 0.000 1.057 52 R CB -0.287 30.056 30.300 0.072 0.000 0.888 52 R HN 0.472 nan 8.270 nan 0.000 0.474 53 Y N -1.933 118.306 120.300 -0.102 0.000 2.452 53 Y HA 0.372 4.916 4.550 -0.010 0.000 0.262 53 Y C 1.543 177.414 175.900 -0.049 0.000 1.089 53 Y CA 0.145 58.199 58.100 -0.078 0.000 1.262 53 Y CB 0.129 38.567 38.460 -0.037 0.000 1.236 53 Y HN 0.030 nan 8.280 nan 0.000 0.512 54 A N 0.965 123.670 122.820 -0.192 0.000 1.898 54 A HA 0.142 4.457 4.320 -0.008 0.000 0.214 54 A C 2.130 179.498 177.584 -0.361 0.000 1.183 54 A CA 1.195 52.994 52.037 -0.397 0.000 0.622 54 A CB -1.241 17.192 19.000 -0.944 0.000 0.824 54 A HN 0.515 nan 8.150 nan 0.000 0.444 55 A N -1.369 121.300 122.820 -0.251 0.000 2.277 55 A HA 0.349 4.664 4.320 -0.008 0.000 0.208 55 A C 0.792 178.478 177.584 0.170 0.000 1.202 55 A CA 0.705 52.925 52.037 0.305 0.000 0.762 55 A CB -0.668 18.544 19.000 0.355 0.000 0.770 55 A HN 0.543 nan 8.150 nan 0.000 0.487 56 L N -3.712 117.506 121.223 -0.009 0.000 2.260 56 L HA 0.491 4.826 4.340 -0.008 0.000 0.265 56 L C 1.160 177.890 176.870 -0.233 0.000 1.015 56 L CA -0.362 54.341 54.840 -0.228 0.000 0.826 56 L CB 0.840 42.609 42.059 -0.483 0.000 1.373 56 L HN 0.494 nan 8.230 nan 0.000 0.450 57 H N 0.094 119.126 119.070 -0.065 0.000 4.976 57 H HA -0.306 4.244 4.556 -0.010 0.000 0.083 57 H C 1.504 176.863 175.328 0.051 0.000 0.569 57 H CA 1.590 57.614 56.048 -0.040 0.000 1.128 57 H CB -1.721 27.960 29.762 -0.135 0.000 0.529 57 H HN 0.713 nan 8.280 nan 0.000 0.693 58 A N 1.805 124.779 122.820 0.257 0.000 1.940 58 A HA -0.257 4.058 4.320 -0.008 0.000 0.221 58 A C 2.043 179.709 177.584 0.136 0.000 1.190 58 A CA 2.365 54.544 52.037 0.238 0.000 0.647 58 A CB -0.625 18.544 19.000 0.283 0.000 0.821 58 A HN 0.601 nan 8.150 nan 0.000 0.457 59 K N -1.194 119.262 120.400 0.092 0.000 2.687 59 K HA 0.159 4.474 4.320 -0.008 0.000 0.197 59 K C 0.750 177.386 176.600 0.060 0.000 1.018 59 K CA 0.752 57.078 56.287 0.064 0.000 1.035 59 K CB -0.047 32.478 32.500 0.042 0.000 0.834 59 K HN 0.353 nan 8.250 nan 0.000 0.496 60 V N 0.242 120.203 119.914 0.078 0.000 3.041 60 V HA -0.064 4.051 4.120 -0.008 0.000 0.243 60 V C -1.008 175.139 176.094 0.089 0.000 1.684 60 V CA -0.066 62.276 62.300 0.070 0.000 1.063 60 V CB 0.576 32.431 31.823 0.054 0.000 0.978 60 V HN 0.413 nan 8.190 nan 0.000 0.413 61 N N 1.356 120.131 118.700 0.125 0.000 2.610 61 N HA 0.464 5.199 4.740 -0.008 0.000 0.309 61 N C 0.494 176.124 175.510 0.200 0.000 1.536 61 N CA 0.703 53.846 53.050 0.156 0.000 0.954 61 N CB 0.961 39.559 38.487 0.185 0.000 1.310 61 N HN 0.871 nan 8.380 nan 0.000 0.502 62 G N 0.521 109.428 108.800 0.178 0.000 2.756 62 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.678 62 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.678 62 G C -1.148 173.898 174.900 0.243 0.000 1.349 62 G CA -0.628 44.586 45.100 0.189 0.000 0.847 62 G HN 0.424 nan 8.290 nan 0.000 0.548 63 E N -0.762 119.533 120.200 0.159 0.000 2.446 63 E HA 0.836 5.181 4.350 -0.008 0.000 0.251 63 E C 0.166 176.791 176.600 0.042 0.000 1.087 63 E CA -0.364 56.093 56.400 0.094 0.000 0.937 63 E CB 0.844 30.516 29.700 -0.047 0.000 1.254 63 E HN 0.856 nan 8.360 nan 0.000 0.479 64 W N -0.095 121.119 121.300 -0.143 0.000 3.127 64 W HA 0.512 5.168 4.660 -0.007 0.000 0.330 64 W C -1.368 175.034 176.519 -0.194 0.000 1.187 64 W CA -0.855 56.310 57.345 -0.300 0.000 1.198 64 W CB 0.795 29.988 29.460 -0.445 0.000 1.408 64 W HN 0.533 nan 8.180 nan 0.000 0.529 65 T N -0.214 114.378 114.554 0.063 0.000 3.734 65 T HA 0.514 4.859 4.350 -0.008 0.000 0.238 65 T C 0.318 175.143 174.700 0.209 0.000 1.205 65 T CA -0.042 62.069 62.100 0.017 0.000 1.606 65 T CB -0.254 68.575 68.868 -0.065 0.000 0.832 65 T HN 0.800 nan 8.240 nan 0.000 0.655 66 A N 2.008 125.168 122.820 0.566 0.000 2.363 66 A HA 0.477 4.792 4.320 -0.008 0.000 0.291 66 A C 0.388 178.114 177.584 0.238 0.000 1.210 66 A CA 0.455 52.721 52.037 0.381 0.000 0.892 66 A CB -0.339 19.014 19.000 0.588 0.000 1.121 66 A HN 1.183 nan 8.150 nan 0.000 0.522 67 D N -3.166 117.341 120.400 0.179 0.000 2.729 67 D HA 0.304 4.939 4.640 -0.008 0.000 0.140 67 D C -1.158 175.207 176.300 0.108 0.000 1.073 67 D CA -0.455 53.620 54.000 0.126 0.000 1.511 67 D CB -1.376 39.472 40.800 0.081 0.000 1.590 67 D HN 0.324 nan 8.370 nan 0.000 0.741 68 L N 0.741 122.039 121.223 0.125 0.000 2.482 68 L HA 0.553 4.888 4.340 -0.008 0.000 0.273 68 L C 0.850 177.784 176.870 0.106 0.000 1.228 68 L CA 0.938 55.851 54.840 0.123 0.000 0.827 68 L CB 0.304 42.452 42.059 0.148 0.000 1.099 68 L HN 0.587 nan 8.230 nan 0.000 0.494 69 E N -0.076 120.197 120.200 0.122 0.000 2.423 69 E HA 0.170 4.514 4.350 -0.008 0.000 0.280 69 E C -1.715 174.963 176.600 0.130 0.000 1.030 69 E CA -0.740 55.719 56.400 0.098 0.000 0.812 69 E CB 1.438 31.169 29.700 0.051 0.000 1.313 69 E HN 0.606 nan 8.360 nan 0.000 0.456 70 D N 1.320 121.780 120.400 0.101 0.000 3.278 70 D HA -0.154 4.481 4.640 -0.008 0.000 0.233 70 D C 0.573 176.947 176.300 0.123 0.000 1.149 70 D CA 1.651 55.713 54.000 0.103 0.000 0.957 70 D CB -1.245 39.628 40.800 0.122 0.000 0.913 70 D HN 0.951 nan 8.370 nan 0.000 0.409 71 G N 0.420 109.290 108.800 0.117 0.000 2.244 71 G HA2 -0.102 3.853 3.960 -0.008 0.000 0.274 71 G HA3 -0.102 3.853 3.960 -0.008 0.000 0.274 71 G C 1.381 176.444 174.900 0.272 0.000 1.002 71 G CA 1.263 46.456 45.100 0.155 0.000 0.740 71 G HN 1.792 nan 8.290 nan 0.000 0.516 72 G N -0.614 108.328 108.800 0.237 0.000 2.253 72 G HA2 -0.378 3.577 3.960 -0.008 0.000 0.251 72 G HA3 -0.378 3.577 3.960 -0.008 0.000 0.251 72 G C 0.999 176.021 174.900 0.202 0.000 0.998 72 G CA 0.972 46.252 45.100 0.301 0.000 0.621 72 G HN 1.066 nan 8.290 nan 0.000 0.524 73 N N 0.194 118.974 118.700 0.133 0.000 2.503 73 N HA -0.087 4.648 4.740 -0.008 0.000 0.189 73 N C 0.555 176.027 175.510 -0.064 0.000 1.048 73 N CA 0.934 53.954 53.050 -0.050 0.000 0.905 73 N CB -0.043 38.416 38.487 -0.046 0.000 0.951 73 N HN 0.526 nan 8.380 nan 0.000 0.446 74 H N -0.038 119.031 119.070 -0.001 0.000 2.679 74 H HA 0.494 5.045 4.556 -0.008 0.000 0.360 74 H C -1.230 174.103 175.328 0.008 0.000 1.105 74 H CA -0.457 55.590 56.048 -0.001 0.000 1.196 74 H CB 1.378 31.146 29.762 0.010 0.000 1.636 74 H HN -0.089 nan 8.280 nan 0.000 0.531 75 M N 2.792 122.557 119.600 0.275 0.000 2.484 75 M HA 0.249 4.724 4.480 -0.008 0.000 0.289 75 M C -0.669 175.739 176.300 0.179 0.000 1.206 75 M CA -0.636 54.752 55.300 0.147 0.000 0.892 75 M CB 1.756 34.352 32.600 -0.006 0.000 1.712 75 M HN 0.413 nan 8.290 nan 0.000 0.462 76 N N 2.823 121.587 118.700 0.106 0.000 2.401 76 N HA 0.249 4.984 4.740 -0.008 0.000 0.264 76 N C -0.939 174.591 175.510 0.034 0.000 1.238 76 N CA -0.113 52.987 53.050 0.085 0.000 0.889 76 N CB -0.021 38.498 38.487 0.054 0.000 1.196 76 N HN 0.532 nan 8.380 nan 0.000 0.511 77 I N 1.656 122.222 120.570 -0.006 0.000 3.492 77 I HA -0.268 3.896 4.170 -0.008 0.000 0.310 77 I C 1.037 177.013 176.117 -0.235 0.000 1.254 77 I CA 0.884 62.112 61.300 -0.120 0.000 1.378 77 I CB -0.428 37.463 38.000 -0.183 0.000 1.457 77 I HN -0.130 nan 8.210 nan 0.000 0.524 78 K N 5.498 125.774 120.400 -0.208 0.000 2.149 78 K HA 0.501 4.816 4.320 -0.008 0.000 0.245 78 K C -0.713 175.581 176.600 -0.510 0.000 1.024 78 K CA -0.104 56.048 56.287 -0.224 0.000 0.899 78 K CB 0.640 33.090 32.500 -0.084 0.000 1.038 78 K HN 0.249 nan 8.250 nan 0.000 0.496 79 F N -0.426 119.432 119.950 -0.152 0.000 2.787 79 F HA 0.229 4.752 4.527 -0.006 0.000 0.340 79 F C 0.359 176.121 175.800 -0.062 0.000 1.232 79 F CA -0.685 57.212 58.000 -0.172 0.000 1.051 79 F CB 1.708 40.410 39.000 -0.498 0.000 1.330 79 F HN 0.603 nan 8.300 nan 0.000 0.522 80 A N 2.223 125.120 122.820 0.128 0.000 2.167 80 A HA 0.353 4.668 4.320 -0.008 0.000 0.214 80 A C 1.970 179.627 177.584 0.121 0.000 1.151 80 A CA 0.907 52.997 52.037 0.089 0.000 0.735 80 A CB -0.977 18.049 19.000 0.045 0.000 0.802 80 A HN 1.608 nan 8.150 nan 0.000 0.467 81 G N -0.343 108.563 108.800 0.177 0.000 2.244 81 G HA2 -0.331 3.624 3.960 -0.008 0.000 0.274 81 G HA3 -0.331 3.624 3.960 -0.008 0.000 0.274 81 G C 0.534 175.501 174.900 0.111 0.000 1.002 81 G CA 0.886 46.082 45.100 0.160 0.000 0.740 81 G HN 0.484 nan 8.290 nan 0.000 0.516 82 K N 0.000 120.457 120.400 0.095 0.000 2.780 82 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 82 K CA 0.000 56.326 56.287 0.065 0.000 0.838 82 K CB 0.000 32.527 32.500 0.046 0.000 1.064 82 K HN 0.000 nan 8.250 nan 0.000 0.543