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 2zzs_1_F DATA FIRST_RESID 22 DATA SEQUENCE GDAAAGQAKA AVCAACHGAD GNATIPGYPN LKGQNEQYIV SSIKAYKNKE DATA SEQUENCE RSGGLAAVMQ AQASLLSDDD IANLAAYYSS L 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 22 G C 0.000 174.912 174.900 0.021 0.000 0.946 22 G CA 0.000 45.113 45.100 0.022 0.000 0.502 23 D N 0.414 120.824 120.400 0.016 0.000 2.443 23 D HA 0.530 5.170 4.640 0.000 0.000 0.221 23 D C 1.349 177.658 176.300 0.014 0.000 1.097 23 D CA 0.209 54.215 54.000 0.011 0.000 0.865 23 D CB 1.271 42.071 40.800 -0.000 0.000 1.034 23 D HN 0.569 nan 8.370 nan 0.000 0.511 24 A N 3.751 126.589 122.820 0.031 0.000 2.024 24 A HA -0.074 4.246 4.320 0.000 0.000 0.220 24 A C 2.014 179.608 177.584 0.016 0.000 1.164 24 A CA 1.904 53.978 52.037 0.061 0.000 0.643 24 A CB -0.300 18.751 19.000 0.085 0.000 0.806 24 A HN 0.620 nan 8.150 nan 0.000 0.451 25 A N -0.395 122.416 122.820 -0.016 0.000 1.898 25 A HA 0.316 4.636 4.320 0.000 0.000 0.214 25 A C 2.478 180.001 177.584 -0.103 0.000 1.183 25 A CA 1.569 53.570 52.037 -0.060 0.000 0.622 25 A CB -0.947 18.031 19.000 -0.037 0.000 0.824 25 A HN 1.020 nan 8.150 nan 0.000 0.444 26 A N -0.253 122.525 122.820 -0.069 0.000 1.940 26 A HA 0.083 4.403 4.320 0.000 0.000 0.219 26 A C 2.339 179.857 177.584 -0.110 0.000 1.176 26 A CA 1.957 53.950 52.037 -0.074 0.000 0.631 26 A CB -1.289 17.686 19.000 -0.041 0.000 0.814 26 A HN 0.693 nan 8.150 nan 0.000 0.446 27 G N -1.053 107.683 108.800 -0.108 0.000 2.402 27 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 27 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 27 G C 1.607 176.265 174.900 -0.403 0.000 1.162 27 G CA 1.027 46.046 45.100 -0.134 0.000 0.777 27 G HN 0.626 nan 8.290 nan 0.000 0.539 28 Q N 0.056 119.483 119.800 -0.623 0.000 2.170 28 Q HA 0.027 4.367 4.340 0.000 0.000 0.203 28 Q C 2.736 178.389 176.000 -0.578 0.000 0.976 28 Q CA 1.383 56.499 55.803 -1.144 0.000 0.858 28 Q CB -0.245 27.974 28.738 -0.864 0.000 0.907 28 Q HN 0.422 nan 8.270 nan 0.000 0.433 29 A N 0.799 123.425 122.820 -0.324 0.000 1.873 29 A HA -0.177 4.143 4.320 0.000 0.000 0.215 29 A C 2.002 179.496 177.584 -0.151 0.000 1.186 29 A CA 1.653 53.575 52.037 -0.192 0.000 0.616 29 A CB -0.450 18.474 19.000 -0.126 0.000 0.823 29 A HN 0.266 nan 8.150 nan 0.000 0.442 30 K N 0.377 120.694 120.400 -0.138 0.000 2.152 30 K HA -0.011 4.309 4.320 0.000 0.000 0.206 30 K C 1.724 178.291 176.600 -0.055 0.000 1.048 30 K CA 1.478 57.721 56.287 -0.074 0.000 0.933 30 K CB -0.488 31.985 32.500 -0.045 0.000 0.721 30 K HN 0.342 nan 8.250 nan 0.000 0.447 31 A N 0.099 122.847 122.820 -0.120 0.000 2.216 31 A HA 0.084 4.404 4.320 0.000 0.000 0.214 31 A C 2.127 179.730 177.584 0.033 0.000 1.160 31 A CA 1.280 53.306 52.037 -0.018 0.000 0.725 31 A CB -0.745 18.176 19.000 -0.131 0.000 0.784 31 A HN 0.399 nan 8.150 nan 0.000 0.472 32 A N 0.151 122.958 122.820 -0.022 0.000 1.986 32 A HA -0.086 4.234 4.320 0.000 0.000 0.220 32 A C 2.146 179.757 177.584 0.044 0.000 1.171 32 A CA 1.953 53.996 52.037 0.010 0.000 0.640 32 A CB -1.046 17.945 19.000 -0.015 0.000 0.811 32 A HN 1.224 nan 8.150 nan 0.000 0.451 33 V N -3.969 115.973 119.914 0.047 0.000 3.380 33 V HA -0.096 4.024 4.120 0.000 0.000 0.268 33 V C 1.789 177.936 176.094 0.089 0.000 1.168 33 V CA 1.375 63.707 62.300 0.055 0.000 1.156 33 V CB -1.392 30.454 31.823 0.040 0.000 0.785 33 V HN 0.564 nan 8.190 nan 0.000 0.487 34 C N 0.422 119.808 119.300 0.143 0.000 2.535 34 C HA 0.535 4.995 4.460 0.000 0.000 0.310 34 C C 3.159 178.285 174.990 0.227 0.000 1.344 34 C CA 0.300 59.448 59.018 0.217 0.000 1.831 34 C CB -0.573 27.356 27.740 0.316 0.000 2.284 34 C HN 0.616 nan 8.230 nan 0.000 0.523 35 A N 1.599 124.546 122.820 0.211 0.000 1.971 35 A HA -0.149 4.171 4.320 0.000 0.000 0.222 35 A C 2.283 179.943 177.584 0.125 0.000 1.182 35 A CA 2.373 54.521 52.037 0.184 0.000 0.649 35 A CB -0.903 18.181 19.000 0.139 0.000 0.818 35 A HN 0.673 nan 8.150 nan 0.000 0.458 36 A N -2.380 120.495 122.820 0.092 0.000 2.125 36 A HA -0.020 4.300 4.320 0.000 0.000 0.219 36 A C 1.972 179.589 177.584 0.055 0.000 1.156 36 A CA 1.659 53.732 52.037 0.060 0.000 0.671 36 A CB -0.665 18.363 19.000 0.046 0.000 0.794 36 A HN 0.640 nan 8.150 nan 0.000 0.459 37 C N -3.357 115.971 119.300 0.046 0.000 3.095 37 C HA 0.268 4.728 4.460 0.000 0.000 0.472 37 C C 1.805 176.750 174.990 -0.074 0.000 1.348 37 C CA 0.029 59.065 59.018 0.030 0.000 2.206 37 C CB -0.555 27.103 27.740 -0.137 0.000 3.088 37 C HN 0.690 nan 8.230 nan 0.000 0.599 38 H N 0.760 119.900 119.070 0.117 0.000 2.586 38 H HA 0.330 4.887 4.556 0.001 0.000 0.273 38 H C 1.325 176.704 175.328 0.085 0.000 0.997 38 H CA 1.242 57.331 56.048 0.068 0.000 1.177 38 H CB 0.261 30.000 29.762 -0.039 0.000 1.471 38 H HN 0.561 nan 8.280 nan 0.000 0.538 39 G N 0.263 109.171 108.800 0.181 0.000 2.746 39 G HA2 -0.170 3.790 3.960 0.000 0.000 0.685 39 G HA3 -0.170 3.790 3.960 0.000 0.000 0.685 39 G C 1.050 176.058 174.900 0.180 0.000 1.350 39 G CA 0.064 45.251 45.100 0.145 0.000 0.837 39 G HN 0.394 nan 8.290 nan 0.000 0.564 40 A N -0.028 122.876 122.820 0.138 0.000 1.882 40 A HA -0.106 4.214 4.320 0.000 0.000 0.220 40 A C 1.811 179.522 177.584 0.212 0.000 1.253 40 A CA 3.074 55.197 52.037 0.144 0.000 0.664 40 A CB -0.505 18.556 19.000 0.102 0.000 0.838 40 A HN 1.810 nan 8.150 nan 0.000 0.460 41 D N -3.580 116.947 120.400 0.211 0.000 2.571 41 D HA 0.399 5.039 4.640 0.000 0.000 0.239 41 D C 0.860 177.328 176.300 0.281 0.000 1.267 41 D CA 0.656 54.788 54.000 0.220 0.000 0.823 41 D CB -0.421 40.450 40.800 0.120 0.000 1.056 41 D HN 1.089 nan 8.370 nan 0.000 0.494 42 G N 1.031 110.046 108.800 0.357 0.000 2.141 42 G HA2 -0.303 3.657 3.960 0.000 0.000 0.242 42 G HA3 -0.303 3.657 3.960 0.000 0.000 0.242 42 G C -0.044 174.918 174.900 0.102 0.000 0.982 42 G CA -0.185 45.037 45.100 0.203 0.000 0.662 42 G HN 0.492 nan 8.290 nan 0.000 0.527 43 N N 1.150 119.919 118.700 0.116 0.000 2.469 43 N HA 0.616 5.356 4.740 0.000 0.000 0.239 43 N C 0.430 175.992 175.510 0.087 0.000 1.053 43 N CA 0.621 53.719 53.050 0.080 0.000 0.937 43 N CB 0.596 39.122 38.487 0.065 0.000 1.163 43 N HN 0.747 nan 8.380 nan 0.000 0.509 44 A N 2.465 125.339 122.820 0.091 0.000 2.316 44 A HA 0.448 4.768 4.320 0.000 0.000 0.284 44 A C 1.153 178.768 177.584 0.052 0.000 1.115 44 A CA -0.181 51.914 52.037 0.096 0.000 0.812 44 A CB 0.323 19.410 19.000 0.145 0.000 1.064 44 A HN 0.749 nan 8.150 nan 0.000 0.489 45 T N -0.235 114.332 114.554 0.021 0.000 2.964 45 T HA 0.262 4.612 4.350 0.000 0.000 0.249 45 T C 0.585 175.250 174.700 -0.057 0.000 1.000 45 T CA 0.046 62.140 62.100 -0.011 0.000 0.992 45 T CB -0.510 68.350 68.868 -0.013 0.000 1.087 45 T HN 0.410 nan 8.240 nan 0.000 0.489 46 I N 4.687 125.187 120.570 -0.116 0.000 2.683 46 I HA 0.172 4.342 4.170 0.000 0.000 0.286 46 I C -1.982 174.001 176.117 -0.223 0.000 1.175 46 I CA -1.914 59.218 61.300 -0.281 0.000 1.429 46 I CB 0.447 38.072 38.000 -0.626 0.000 1.371 46 I HN 0.119 nan 8.210 nan 0.000 0.569 47 P HA 0.074 nan 4.420 nan 0.000 0.271 47 P C 0.713 177.997 177.300 -0.027 0.000 1.216 47 P CA 0.234 63.286 63.100 -0.080 0.000 0.776 47 P CB 0.926 32.587 31.700 -0.065 0.000 0.881 48 G N 0.920 109.759 108.800 0.066 0.000 2.212 48 G HA2 -0.255 3.705 3.960 0.000 0.000 0.266 48 G HA3 -0.255 3.705 3.960 0.000 0.000 0.266 48 G C -0.291 174.787 174.900 0.297 0.000 0.978 48 G CA -0.029 45.160 45.100 0.150 0.000 0.632 48 G HN 0.458 nan 8.290 nan 0.000 0.537 49 Y N 2.059 122.348 120.300 -0.019 0.000 2.320 49 Y HA 0.530 5.081 4.550 0.001 0.000 0.334 49 Y C -1.588 174.329 175.900 0.028 0.000 1.055 49 Y CA -3.124 54.953 58.100 -0.037 0.000 1.143 49 Y CB 1.326 39.709 38.460 -0.128 0.000 1.193 49 Y HN 0.029 nan 8.280 nan 0.000 0.477 50 P HA 0.189 nan 4.420 nan 0.000 0.284 50 P C -0.974 176.439 177.300 0.188 0.000 1.253 50 P CA -0.526 62.675 63.100 0.168 0.000 0.800 50 P CB 1.089 32.871 31.700 0.137 0.000 0.961 51 N N 1.134 119.895 118.700 0.101 0.000 2.492 51 N HA 0.085 4.825 4.740 0.000 0.000 0.260 51 N C 0.910 176.397 175.510 -0.037 0.000 1.215 51 N CA -0.251 52.830 53.050 0.051 0.000 0.923 51 N CB 0.472 38.978 38.487 0.031 0.000 1.092 51 N HN 0.388 nan 8.380 nan 0.000 0.448 52 L N 0.706 121.838 121.223 -0.152 0.000 2.701 52 L HA 0.181 4.521 4.340 0.000 0.000 0.238 52 L C 0.718 177.499 176.870 -0.148 0.000 1.106 52 L CA -0.105 54.553 54.840 -0.304 0.000 0.898 52 L CB -0.037 41.508 42.059 -0.856 0.000 1.188 52 L HN 0.481 nan 8.230 nan 0.000 0.508 53 K N 1.724 122.098 120.400 -0.042 0.000 2.437 53 K HA 0.107 4.428 4.320 0.000 0.000 0.277 53 K C 1.163 177.768 176.600 0.008 0.000 1.073 53 K CA 0.994 57.298 56.287 0.028 0.000 1.105 53 K CB 0.090 32.611 32.500 0.035 0.000 0.881 53 K HN 0.267 nan 8.250 nan 0.000 0.475 54 G N 2.552 111.358 108.800 0.010 0.000 2.155 54 G HA2 -0.328 3.632 3.960 0.000 0.000 0.257 54 G HA3 -0.328 3.632 3.960 0.000 0.000 0.257 54 G C 0.028 174.935 174.900 0.012 0.000 0.983 54 G CA 0.635 45.736 45.100 0.002 0.000 0.676 54 G HN 0.659 nan 8.290 nan 0.000 0.528 55 Q N 0.397 120.210 119.800 0.022 0.000 2.432 55 Q HA 0.388 4.728 4.340 0.000 0.000 0.264 55 Q C 0.648 176.688 176.000 0.067 0.000 1.035 55 Q CA 0.066 55.894 55.803 0.040 0.000 0.908 55 Q CB 0.287 29.064 28.738 0.065 0.000 1.280 55 Q HN 0.500 nan 8.270 nan 0.000 0.455 56 N N 1.479 120.225 118.700 0.076 0.000 2.412 56 N HA -0.113 4.627 4.740 0.000 0.000 0.258 56 N C 0.561 176.143 175.510 0.121 0.000 1.236 56 N CA 0.750 53.852 53.050 0.087 0.000 0.882 56 N CB 0.559 39.093 38.487 0.079 0.000 1.066 56 N HN 0.783 nan 8.380 nan 0.000 0.465 57 E N 2.407 122.655 120.200 0.081 0.000 2.038 57 E HA -0.364 3.986 4.350 0.000 0.000 0.195 57 E C 1.390 178.031 176.600 0.068 0.000 1.000 57 E CA 1.404 57.847 56.400 0.072 0.000 0.803 57 E CB 0.001 29.732 29.700 0.052 0.000 0.750 57 E HN 0.833 nan 8.360 nan 0.000 0.448 58 Q N -0.884 118.958 119.800 0.070 0.000 2.119 58 Q HA -0.223 4.117 4.340 0.000 0.000 0.201 58 Q C 1.968 178.006 176.000 0.064 0.000 0.972 58 Q CA 1.515 57.351 55.803 0.056 0.000 0.847 58 Q CB -0.254 28.518 28.738 0.056 0.000 0.903 58 Q HN 0.445 nan 8.270 nan 0.000 0.433 59 Y N 0.601 120.902 120.300 0.002 0.000 2.200 59 Y HA -0.162 4.387 4.550 -0.000 0.000 0.290 59 Y C 1.684 177.585 175.900 0.001 0.000 1.137 59 Y CA 1.537 59.635 58.100 -0.003 0.000 1.163 59 Y CB -0.119 38.336 38.460 -0.007 0.000 0.988 59 Y HN 0.116 nan 8.280 nan 0.000 0.518 60 I N -1.097 119.453 120.570 -0.034 0.000 2.163 60 I HA -0.335 3.835 4.170 0.000 0.000 0.243 60 I C 2.236 178.277 176.117 -0.127 0.000 1.085 60 I CA 1.423 62.662 61.300 -0.102 0.000 1.347 60 I CB -0.671 37.343 38.000 0.022 0.000 1.044 60 I HN 0.064 nan 8.210 nan 0.000 0.408 61 V N 1.005 120.880 119.914 -0.064 0.000 2.255 61 V HA -0.319 3.801 4.120 0.000 0.000 0.247 61 V C 2.685 178.720 176.094 -0.098 0.000 1.051 61 V CA 2.427 64.697 62.300 -0.051 0.000 1.018 61 V CB -1.030 30.782 31.823 -0.018 0.000 0.641 61 V HN 0.638 nan 8.190 nan 0.000 0.445 62 S N 1.056 116.669 115.700 -0.144 0.000 2.383 62 S HA -0.187 4.283 4.470 0.000 0.000 0.227 62 S C 2.110 176.568 174.600 -0.236 0.000 1.026 62 S CA 1.653 59.760 58.200 -0.156 0.000 0.981 62 S CB -0.626 62.499 63.200 -0.124 0.000 0.818 62 S HN 0.751 nan 8.310 nan 0.000 0.472 63 S N 1.917 117.378 115.700 -0.399 0.000 2.395 63 S HA 0.130 4.600 4.470 0.000 0.000 0.225 63 S C 1.889 176.423 174.600 -0.111 0.000 1.027 63 S CA 0.733 58.696 58.200 -0.395 0.000 0.965 63 S CB -0.853 61.946 63.200 -0.668 0.000 0.812 63 S HN 0.563 nan 8.310 nan 0.000 0.482 64 I N 1.688 122.238 120.570 -0.034 0.000 2.252 64 I HA -0.106 4.064 4.170 0.000 0.000 0.245 64 I C 2.654 178.813 176.117 0.070 0.000 1.102 64 I CA 1.124 62.488 61.300 0.107 0.000 1.385 64 I CB -0.264 37.756 38.000 0.034 0.000 1.064 64 I HN 0.251 nan 8.210 nan 0.000 0.414 65 K N 1.015 121.406 120.400 -0.015 0.000 2.103 65 K HA -0.171 4.149 4.320 0.000 0.000 0.207 65 K C 2.270 178.840 176.600 -0.050 0.000 1.048 65 K CA 1.447 57.719 56.287 -0.024 0.000 0.930 65 K CB -0.255 32.222 32.500 -0.039 0.000 0.716 65 K HN 0.323 nan 8.250 nan 0.000 0.444 66 A N 0.807 123.552 122.820 -0.126 0.000 1.883 66 A HA -0.200 4.120 4.320 0.000 0.000 0.217 66 A C 1.909 179.362 177.584 -0.218 0.000 1.186 66 A CA 1.468 53.372 52.037 -0.221 0.000 0.624 66 A CB -0.830 17.949 19.000 -0.369 0.000 0.822 66 A HN 0.271 nan 8.150 nan 0.000 0.444 67 Y N -0.152 120.115 120.300 -0.054 0.000 2.200 67 Y HA -0.164 4.387 4.550 0.000 0.000 0.290 67 Y C 2.398 178.280 175.900 -0.030 0.000 1.137 67 Y CA 1.741 59.817 58.100 -0.040 0.000 1.163 67 Y CB -0.368 38.066 38.460 -0.043 0.000 0.988 67 Y HN 0.341 nan 8.280 nan 0.000 0.518 68 K N 0.235 120.711 120.400 0.125 0.000 2.074 68 K HA -0.193 4.127 4.320 0.000 0.000 0.209 68 K C 1.048 177.667 176.600 0.031 0.000 1.048 68 K CA 1.875 58.200 56.287 0.062 0.000 0.926 68 K CB -0.098 32.425 32.500 0.039 0.000 0.713 68 K HN 0.221 nan 8.250 nan 0.000 0.444 69 N N 0.775 119.479 118.700 0.007 0.000 2.270 69 N HA 0.020 4.760 4.740 0.000 0.000 0.198 69 N C -0.715 174.787 175.510 -0.014 0.000 1.117 69 N CA 0.340 53.386 53.050 -0.008 0.000 0.845 69 N CB 0.631 39.104 38.487 -0.023 0.000 0.980 69 N HN 0.171 nan 8.380 nan 0.000 0.486 70 K N 0.275 120.671 120.400 -0.007 0.000 3.117 70 K HA -0.190 4.130 4.320 0.000 0.000 0.269 70 K C -0.087 176.488 176.600 -0.041 0.000 1.098 70 K CA 0.552 56.835 56.287 -0.007 0.000 0.785 70 K CB -1.463 31.041 32.500 0.008 0.000 1.242 70 K HN 0.405 nan 8.250 nan 0.000 0.491 71 E N 0.411 120.561 120.200 -0.083 0.000 2.489 71 E HA 0.008 4.358 4.350 0.000 0.000 0.193 71 E C 0.063 176.581 176.600 -0.136 0.000 1.057 71 E CA 0.294 56.635 56.400 -0.097 0.000 0.866 71 E CB 0.252 29.887 29.700 -0.109 0.000 0.916 71 E HN 0.261 nan 8.360 nan 0.000 0.500 72 R N 0.502 120.894 120.500 -0.179 0.000 2.513 72 R HA 0.441 4.781 4.340 0.000 0.000 0.301 72 R C -0.823 175.451 176.300 -0.044 0.000 0.968 72 R CA -0.286 55.710 56.100 -0.173 0.000 0.872 72 R CB 2.234 32.277 30.300 -0.429 0.000 1.177 72 R HN -0.137 nan 8.270 nan 0.000 0.444 73 S N 0.897 116.593 115.700 -0.006 0.000 2.618 73 S HA 0.809 5.279 4.470 0.000 0.000 0.277 73 S C -0.947 173.671 174.600 0.030 0.000 1.138 73 S CA 0.143 58.356 58.200 0.020 0.000 0.844 73 S CB 1.898 65.101 63.200 0.004 0.000 1.127 73 S HN 0.944 nan 8.310 nan 0.000 0.474 74 G N 1.025 109.845 108.800 0.033 0.000 3.019 74 G HA2 0.429 4.389 3.960 0.000 0.000 0.686 74 G HA3 0.429 4.389 3.960 0.000 0.000 0.686 74 G C 0.842 175.765 174.900 0.039 0.000 1.056 74 G CA 0.112 45.230 45.100 0.030 0.000 0.774 74 G HN 2.220 nan 8.290 nan 0.000 0.583 75 G N 0.379 109.200 108.800 0.034 0.000 2.556 75 G HA2 -0.040 3.920 3.960 0.000 0.000 0.283 75 G HA3 -0.040 3.920 3.960 0.000 0.000 0.283 75 G C 1.028 175.951 174.900 0.039 0.000 1.177 75 G CA 0.758 45.880 45.100 0.037 0.000 0.978 75 G HN 1.791 nan 8.290 nan 0.000 0.554 76 L N 2.182 123.430 121.223 0.043 0.000 2.465 76 L HA 0.362 4.702 4.340 0.000 0.000 0.224 76 L C 3.271 180.147 176.870 0.011 0.000 1.145 76 L CA 2.276 57.128 54.840 0.021 0.000 0.834 76 L CB -0.988 41.080 42.059 0.015 0.000 0.944 76 L HN 0.905 nan 8.230 nan 0.000 0.451 77 A N 0.079 122.944 122.820 0.075 0.000 1.940 77 A HA -0.216 4.104 4.320 0.000 0.000 0.219 77 A C 2.585 180.227 177.584 0.098 0.000 1.176 77 A CA 1.710 53.845 52.037 0.164 0.000 0.631 77 A CB -0.761 18.364 19.000 0.207 0.000 0.814 77 A HN 0.381 nan 8.150 nan 0.000 0.446 78 A N -0.575 122.277 122.820 0.054 0.000 1.948 78 A HA -0.078 4.242 4.320 0.000 0.000 0.220 78 A C 2.230 179.810 177.584 -0.006 0.000 1.177 78 A CA 1.979 54.035 52.037 0.032 0.000 0.636 78 A CB -0.933 18.081 19.000 0.024 0.000 0.815 78 A HN 0.435 nan 8.150 nan 0.000 0.449 79 V N -0.983 118.906 119.914 -0.042 0.000 2.307 79 V HA -0.260 3.860 4.120 0.000 0.000 0.245 79 V C 2.533 178.546 176.094 -0.135 0.000 1.045 79 V CA 2.322 64.574 62.300 -0.080 0.000 1.024 79 V CB -0.566 31.196 31.823 -0.102 0.000 0.651 79 V HN 0.660 nan 8.190 nan 0.000 0.449 80 M N -0.491 118.972 119.600 -0.227 0.000 2.288 80 M HA -0.084 4.396 4.480 0.000 0.000 0.266 80 M C 2.076 178.239 176.300 -0.229 0.000 1.072 80 M CA 1.530 56.603 55.300 -0.378 0.000 1.132 80 M CB -0.673 31.411 32.600 -0.860 0.000 1.386 80 M HN 0.291 nan 8.290 nan 0.000 0.432 81 Q N -0.462 119.319 119.800 -0.031 0.000 2.096 81 Q HA -0.231 4.109 4.340 0.000 0.000 0.208 81 Q C 2.036 178.049 176.000 0.022 0.000 0.993 81 Q CA 2.176 58.027 55.803 0.080 0.000 0.862 81 Q CB -0.458 28.336 28.738 0.093 0.000 0.915 81 Q HN 0.692 nan 8.270 nan 0.000 0.416 82 A N 0.532 123.348 122.820 -0.008 0.000 1.933 82 A HA -0.204 4.116 4.320 0.000 0.000 0.218 82 A C 1.980 179.555 177.584 -0.015 0.000 1.175 82 A CA 1.206 53.239 52.037 -0.007 0.000 0.628 82 A CB -0.292 18.701 19.000 -0.011 0.000 0.814 82 A HN 0.290 nan 8.150 nan 0.000 0.444 83 Q N -0.622 119.155 119.800 -0.040 0.000 2.172 83 Q HA -0.001 4.339 4.340 0.000 0.000 0.200 83 Q C 2.270 178.261 176.000 -0.015 0.000 0.964 83 Q CA 1.412 57.195 55.803 -0.033 0.000 0.855 83 Q CB -0.579 28.127 28.738 -0.055 0.000 0.918 83 Q HN 0.665 nan 8.270 nan 0.000 0.444 84 A N 1.260 124.073 122.820 -0.012 0.000 2.016 84 A HA -0.094 4.226 4.320 0.000 0.000 0.217 84 A C 2.317 179.917 177.584 0.028 0.000 1.162 84 A CA 1.368 53.418 52.037 0.022 0.000 0.662 84 A CB -0.377 18.668 19.000 0.075 0.000 0.812 84 A HN 0.427 nan 8.150 nan 0.000 0.450 85 S N 0.351 116.065 115.700 0.024 0.000 2.442 85 S HA -0.082 4.388 4.470 0.000 0.000 0.236 85 S C 1.567 176.176 174.600 0.015 0.000 1.007 85 S CA 1.355 59.568 58.200 0.021 0.000 0.965 85 S CB -0.699 62.511 63.200 0.018 0.000 0.773 85 S HN 0.491 nan 8.310 nan 0.000 0.504 86 L N 0.327 121.558 121.223 0.012 0.000 2.554 86 L HA 0.334 4.674 4.340 0.000 0.000 0.226 86 L C 0.406 177.283 176.870 0.012 0.000 1.137 86 L CA 0.152 54.998 54.840 0.010 0.000 0.863 86 L CB -0.496 41.568 42.059 0.009 0.000 0.985 86 L HN 0.262 nan 8.230 nan 0.000 0.451 87 L N 0.362 121.594 121.223 0.015 0.000 2.295 87 L HA 0.305 4.645 4.340 0.000 0.000 0.285 87 L C 0.667 177.546 176.870 0.014 0.000 1.035 87 L CA -0.415 54.435 54.840 0.017 0.000 0.806 87 L CB 1.679 43.752 42.059 0.023 0.000 1.214 87 L HN 0.100 nan 8.230 nan 0.000 0.426 88 S N 0.203 115.910 115.700 0.012 0.000 2.614 88 S HA 0.138 4.608 4.470 0.000 0.000 0.265 88 S C 0.521 175.127 174.600 0.010 0.000 1.303 88 S CA -0.760 57.446 58.200 0.009 0.000 1.000 88 S CB 1.280 64.484 63.200 0.006 0.000 0.935 88 S HN 0.579 nan 8.310 nan 0.000 0.551 89 D N 0.547 120.952 120.400 0.008 0.000 2.219 89 D HA -0.064 4.576 4.640 0.000 0.000 0.205 89 D C 1.243 177.549 176.300 0.010 0.000 0.970 89 D CA 1.083 55.088 54.000 0.008 0.000 0.851 89 D CB -0.399 40.403 40.800 0.005 0.000 0.943 89 D HN 0.688 nan 8.370 nan 0.000 0.488 90 D N 0.570 120.975 120.400 0.008 0.000 2.097 90 D HA -0.129 4.511 4.640 0.000 0.000 0.195 90 D C 1.452 177.759 176.300 0.012 0.000 0.989 90 D CA 0.898 54.903 54.000 0.009 0.000 0.827 90 D CB 0.044 40.846 40.800 0.005 0.000 0.966 90 D HN -0.012 nan 8.370 nan 0.000 0.456 91 D N -0.234 120.173 120.400 0.012 0.000 2.123 91 D HA -0.134 4.506 4.640 0.000 0.000 0.196 91 D C 2.274 178.592 176.300 0.030 0.000 0.992 91 D CA 0.592 54.602 54.000 0.016 0.000 0.833 91 D CB -0.248 40.562 40.800 0.017 0.000 0.954 91 D HN 0.338 nan 8.370 nan 0.000 0.455 92 I N 1.151 121.738 120.570 0.029 0.000 2.179 92 I HA -0.275 3.895 4.170 0.000 0.000 0.242 92 I C 2.523 178.665 176.117 0.042 0.000 1.088 92 I CA 1.137 62.459 61.300 0.037 0.000 1.357 92 I CB -0.265 37.748 38.000 0.023 0.000 1.051 92 I HN -0.074 nan 8.210 nan 0.000 0.409 93 A N 0.942 123.780 122.820 0.030 0.000 1.940 93 A HA -0.230 4.090 4.320 0.000 0.000 0.219 93 A C 2.049 179.658 177.584 0.042 0.000 1.176 93 A CA 2.089 54.145 52.037 0.031 0.000 0.631 93 A CB -0.665 18.348 19.000 0.021 0.000 0.814 93 A HN 0.434 nan 8.150 nan 0.000 0.446 94 N N -0.020 118.703 118.700 0.037 0.000 2.171 94 N HA -0.037 4.703 4.740 0.000 0.000 0.184 94 N C 1.657 177.205 175.510 0.063 0.000 1.021 94 N CA 1.226 54.297 53.050 0.035 0.000 0.854 94 N CB -0.517 37.976 38.487 0.010 0.000 0.994 94 N HN 0.487 nan 8.380 nan 0.000 0.426 95 L N 0.762 122.033 121.223 0.081 0.000 2.046 95 L HA -0.136 4.204 4.340 0.000 0.000 0.208 95 L C 2.392 179.396 176.870 0.224 0.000 1.077 95 L CA 1.273 56.204 54.840 0.152 0.000 0.747 95 L CB -0.487 41.683 42.059 0.185 0.000 0.896 95 L HN 0.115 nan 8.230 nan 0.000 0.432 96 A N -0.036 122.881 122.820 0.162 0.000 1.877 96 A HA -0.205 4.115 4.320 0.000 0.000 0.216 96 A C 2.563 180.220 177.584 0.121 0.000 1.186 96 A CA 1.793 53.918 52.037 0.146 0.000 0.620 96 A CB -0.910 18.139 19.000 0.083 0.000 0.822 96 A HN 0.396 nan 8.150 nan 0.000 0.443 97 A N -1.146 121.729 122.820 0.092 0.000 1.903 97 A HA -0.223 4.097 4.320 0.000 0.000 0.219 97 A C 2.173 179.805 177.584 0.080 0.000 1.191 97 A CA 2.124 54.204 52.037 0.073 0.000 0.638 97 A CB -0.973 18.063 19.000 0.060 0.000 0.823 97 A HN 0.852 nan 8.150 nan 0.000 0.451 98 Y N -0.925 119.340 120.300 -0.057 0.000 2.070 98 Y HA -0.234 4.315 4.550 -0.001 0.000 0.279 98 Y C 2.246 178.070 175.900 -0.126 0.000 1.134 98 Y CA 1.771 59.783 58.100 -0.147 0.000 1.113 98 Y CB -1.042 37.240 38.460 -0.298 0.000 0.981 98 Y HN 0.351 nan 8.280 nan 0.000 0.487 99 Y N 0.823 120.944 120.300 -0.298 0.000 2.165 99 Y HA -0.275 4.275 4.550 -0.001 0.000 0.286 99 Y C 3.117 178.882 175.900 -0.226 0.000 1.155 99 Y CA 2.118 59.991 58.100 -0.378 0.000 1.164 99 Y CB -1.225 37.135 38.460 -0.167 0.000 0.978 99 Y HN 0.337 nan 8.280 nan 0.000 0.513 100 S N -0.827 114.897 115.700 0.041 0.000 2.399 100 S HA -0.200 4.270 4.470 0.000 0.000 0.231 100 S C 2.088 176.678 174.600 -0.017 0.000 1.022 100 S CA 1.087 59.302 58.200 0.025 0.000 0.983 100 S CB -1.055 62.171 63.200 0.044 0.000 0.803 100 S HN 0.507 nan 8.310 nan 0.000 0.480 101 S N 1.283 116.955 115.700 -0.047 0.000 2.507 101 S HA 0.182 4.652 4.470 0.000 0.000 0.235 101 S C 0.761 175.325 174.600 -0.060 0.000 0.988 101 S CA -0.133 58.044 58.200 -0.040 0.000 0.944 101 S CB -0.775 62.413 63.200 -0.019 0.000 0.762 101 S HN 0.524 nan 8.310 nan 0.000 0.526 102 L N 0.000 121.161 121.223 -0.103 0.000 0.000 102 L HA 0.000 4.340 4.340 0.000 0.000 0.000 102 L CA 0.000 54.787 54.840 -0.089 0.000 0.000 102 L CB 0.000 41.968 42.059 -0.152 0.000 0.000 102 L HN 0.000 nan 8.230 nan 0.000 0.000