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_O 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 3.957 3.960 -0.005 0.000 0.244 22 G C 0.000 174.916 174.900 0.027 0.000 0.946 22 G CA 0.000 45.116 45.100 0.027 0.000 0.502 23 D N -0.000 120.415 120.400 0.025 0.000 2.414 23 D HA 0.588 5.225 4.640 -0.005 0.000 0.232 23 D C 1.140 177.456 176.300 0.026 0.000 1.070 23 D CA 0.173 54.185 54.000 0.019 0.000 0.839 23 D CB 1.528 42.332 40.800 0.007 0.000 1.079 23 D HN 0.547 nan 8.370 nan 0.000 0.521 24 A N 3.828 126.674 122.820 0.043 0.000 1.933 24 A HA 0.020 4.337 4.320 -0.005 0.000 0.218 24 A C 2.060 179.667 177.584 0.039 0.000 1.175 24 A CA 1.738 53.827 52.037 0.085 0.000 0.628 24 A CB -0.508 18.557 19.000 0.108 0.000 0.814 24 A HN 0.639 nan 8.150 nan 0.000 0.444 25 A N -0.067 122.753 122.820 0.001 0.000 1.902 25 A HA 0.162 4.479 4.320 -0.005 0.000 0.217 25 A C 2.486 180.012 177.584 -0.098 0.000 1.181 25 A CA 2.015 54.021 52.037 -0.051 0.000 0.623 25 A CB -0.978 18.004 19.000 -0.031 0.000 0.818 25 A HN 1.054 nan 8.150 nan 0.000 0.443 26 A N -0.485 122.298 122.820 -0.062 0.000 1.933 26 A HA 0.130 4.447 4.320 -0.005 0.000 0.218 26 A C 2.366 179.889 177.584 -0.102 0.000 1.175 26 A CA 1.881 53.878 52.037 -0.067 0.000 0.628 26 A CB -1.290 17.691 19.000 -0.032 0.000 0.814 26 A HN 0.697 nan 8.150 nan 0.000 0.444 27 G N -0.849 107.893 108.800 -0.097 0.000 2.421 27 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.216 27 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.216 27 G C 1.625 176.255 174.900 -0.451 0.000 1.171 27 G CA 1.079 46.105 45.100 -0.124 0.000 0.775 27 G HN 0.622 nan 8.290 nan 0.000 0.543 28 Q N 0.189 119.514 119.800 -0.791 0.000 2.061 28 Q HA -0.060 4.277 4.340 -0.005 0.000 0.204 28 Q C 2.815 178.493 176.000 -0.537 0.000 0.984 28 Q CA 1.696 56.767 55.803 -1.220 0.000 0.846 28 Q CB -0.370 27.846 28.738 -0.871 0.000 0.902 28 Q HN 0.392 nan 8.270 nan 0.000 0.421 29 A N 0.787 123.419 122.820 -0.314 0.000 1.948 29 A HA -0.236 4.081 4.320 -0.005 0.000 0.220 29 A C 2.013 179.514 177.584 -0.138 0.000 1.177 29 A CA 2.000 53.931 52.037 -0.176 0.000 0.636 29 A CB -0.481 18.448 19.000 -0.118 0.000 0.815 29 A HN 0.274 nan 8.150 nan 0.000 0.449 30 K N -0.217 120.100 120.400 -0.138 0.000 2.418 30 K HA 0.282 4.599 4.320 -0.005 0.000 0.195 30 K C 1.462 178.036 176.600 -0.042 0.000 1.035 30 K CA 0.988 57.234 56.287 -0.067 0.000 1.003 30 K CB -0.328 32.150 32.500 -0.038 0.000 0.793 30 K HN 0.313 nan 8.250 nan 0.000 0.494 31 A N -0.148 122.609 122.820 -0.105 0.000 2.251 31 A HA 0.285 4.601 4.320 -0.005 0.000 0.209 31 A C 2.043 179.660 177.584 0.055 0.000 1.187 31 A CA 0.849 52.887 52.037 0.002 0.000 0.823 31 A CB -0.487 18.444 19.000 -0.116 0.000 0.846 31 A HN 0.308 nan 8.150 nan 0.000 0.486 32 A N -0.256 122.565 122.820 0.003 0.000 1.903 32 A HA -0.174 4.143 4.320 -0.005 0.000 0.219 32 A C 2.261 179.879 177.584 0.057 0.000 1.191 32 A CA 2.042 54.093 52.037 0.023 0.000 0.638 32 A CB -1.091 17.908 19.000 -0.001 0.000 0.823 32 A HN 0.858 nan 8.150 nan 0.000 0.451 33 V N -0.202 119.746 119.914 0.057 0.000 2.515 33 V HA -0.261 3.856 4.120 -0.005 0.000 0.250 33 V C 2.441 178.591 176.094 0.093 0.000 1.058 33 V CA 2.316 64.652 62.300 0.061 0.000 1.064 33 V CB -0.895 30.956 31.823 0.047 0.000 0.675 33 V HN 0.733 nan 8.190 nan 0.000 0.461 34 C N 0.721 120.111 119.300 0.150 0.000 2.411 34 C HA -0.104 4.353 4.460 -0.005 0.000 0.279 34 C C 3.038 178.161 174.990 0.221 0.000 1.288 34 C CA 0.777 59.937 59.018 0.237 0.000 1.764 34 C CB -1.908 26.045 27.740 0.354 0.000 1.974 34 C HN 0.693 nan 8.230 nan 0.000 0.498 35 A N 1.002 123.935 122.820 0.189 0.000 1.978 35 A HA 0.055 4.372 4.320 -0.005 0.000 0.220 35 A C 2.417 180.050 177.584 0.082 0.000 1.170 35 A CA 2.025 54.156 52.037 0.156 0.000 0.636 35 A CB -0.852 18.224 19.000 0.127 0.000 0.810 35 A HN 0.630 nan 8.150 nan 0.000 0.448 36 A N -1.494 121.356 122.820 0.050 0.000 1.948 36 A HA -0.214 4.103 4.320 -0.005 0.000 0.220 36 A C 2.179 179.742 177.584 -0.035 0.000 1.177 36 A CA 2.031 54.071 52.037 0.005 0.000 0.636 36 A CB -0.882 18.121 19.000 0.005 0.000 0.815 36 A HN 0.626 nan 8.150 nan 0.000 0.449 37 C N -3.398 115.876 119.300 -0.044 0.000 2.628 37 C HA 0.259 4.715 4.460 -0.005 0.000 0.393 37 C C 1.852 176.732 174.990 -0.183 0.000 1.328 37 C CA 0.170 59.116 59.018 -0.120 0.000 2.079 37 C CB -0.633 27.000 27.740 -0.178 0.000 2.663 37 C HN 0.692 nan 8.230 nan 0.000 0.557 38 H N 0.635 119.756 119.070 0.085 0.000 2.652 38 H HA 0.338 4.891 4.556 -0.006 0.000 0.274 38 H C 1.171 176.536 175.328 0.062 0.000 1.021 38 H CA 1.111 57.188 56.048 0.047 0.000 1.187 38 H CB 0.132 29.861 29.762 -0.055 0.000 1.505 38 H HN 0.535 nan 8.280 nan 0.000 0.530 39 G N 0.322 109.203 108.800 0.135 0.000 2.721 39 G HA2 -0.120 3.837 3.960 -0.005 0.000 0.686 39 G HA3 -0.120 3.837 3.960 -0.005 0.000 0.686 39 G C 0.870 175.864 174.900 0.157 0.000 1.236 39 G CA -0.181 44.987 45.100 0.112 0.000 0.786 39 G HN 0.364 nan 8.290 nan 0.000 0.616 40 A N 0.476 123.365 122.820 0.116 0.000 2.019 40 A HA 0.103 4.420 4.320 -0.005 0.000 0.219 40 A C 1.889 179.566 177.584 0.157 0.000 1.164 40 A CA 2.439 54.552 52.037 0.127 0.000 0.644 40 A CB -0.229 18.819 19.000 0.081 0.000 0.805 40 A HN 1.535 nan 8.150 nan 0.000 0.449 41 D N -2.804 117.678 120.400 0.136 0.000 2.402 41 D HA 0.314 4.951 4.640 -0.005 0.000 0.216 41 D C 1.061 177.453 176.300 0.154 0.000 1.128 41 D CA 0.567 54.641 54.000 0.122 0.000 0.833 41 D CB -0.611 40.233 40.800 0.074 0.000 0.971 41 D HN 0.660 nan 8.370 nan 0.000 0.503 42 G N 0.403 109.347 108.800 0.241 0.000 2.189 42 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.267 42 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.267 42 G C -0.133 174.838 174.900 0.119 0.000 0.975 42 G CA 0.064 45.307 45.100 0.239 0.000 0.644 42 G HN 0.512 nan 8.290 nan 0.000 0.537 43 N N 0.917 119.678 118.700 0.103 0.000 2.426 43 N HA 0.613 5.350 4.740 -0.005 0.000 0.275 43 N C 0.403 175.959 175.510 0.077 0.000 1.019 43 N CA 0.059 53.154 53.050 0.075 0.000 0.941 43 N CB 1.139 39.657 38.487 0.052 0.000 1.123 43 N HN 0.531 nan 8.380 nan 0.000 0.486 44 A N 0.999 123.869 122.820 0.083 0.000 2.304 44 A HA 0.289 4.606 4.320 -0.005 0.000 0.271 44 A C 1.135 178.725 177.584 0.010 0.000 1.091 44 A CA -0.306 51.768 52.037 0.062 0.000 0.812 44 A CB 0.306 19.377 19.000 0.118 0.000 1.056 44 A HN 0.770 nan 8.150 nan 0.000 0.489 45 T N -0.951 113.570 114.554 -0.054 0.000 2.990 45 T HA 0.301 4.648 4.350 -0.005 0.000 0.249 45 T C 0.483 175.119 174.700 -0.107 0.000 1.039 45 T CA 0.240 62.299 62.100 -0.068 0.000 1.036 45 T CB -0.357 68.470 68.868 -0.068 0.000 0.994 45 T HN 0.400 nan 8.240 nan 0.000 0.489 46 I N 3.051 123.495 120.570 -0.210 0.000 2.396 46 I HA 0.367 4.534 4.170 -0.005 0.000 0.292 46 I C -2.502 173.580 176.117 -0.058 0.000 0.999 46 I CA -2.861 58.287 61.300 -0.254 0.000 1.310 46 I CB 1.081 38.665 38.000 -0.694 0.000 1.404 46 I HN -0.082 nan 8.210 nan 0.000 0.496 47 P HA 0.118 nan 4.420 nan 0.000 0.268 47 P C 0.753 178.156 177.300 0.172 0.000 1.204 47 P CA 0.466 63.608 63.100 0.070 0.000 0.768 47 P CB 0.724 32.450 31.700 0.043 0.000 0.842 48 G N 1.059 109.961 108.800 0.170 0.000 2.234 48 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.235 48 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.235 48 G C -0.277 174.737 174.900 0.190 0.000 0.997 48 G CA -0.429 44.775 45.100 0.173 0.000 0.623 48 G HN 0.498 nan 8.290 nan 0.000 0.514 49 Y N 2.257 122.556 120.300 -0.002 0.000 2.342 49 Y HA 0.557 5.103 4.550 -0.006 0.000 0.334 49 Y C -1.745 174.183 175.900 0.046 0.000 1.067 49 Y CA -2.124 55.970 58.100 -0.009 0.000 1.128 49 Y CB 2.016 40.428 38.460 -0.080 0.000 1.200 49 Y HN 0.031 nan 8.280 nan 0.000 0.464 50 P HA 0.155 nan 4.420 nan 0.000 0.290 50 P C -1.192 176.235 177.300 0.212 0.000 1.275 50 P CA -0.662 62.551 63.100 0.189 0.000 0.841 50 P CB 1.013 32.802 31.700 0.149 0.000 1.042 51 N N 1.861 120.630 118.700 0.115 0.000 2.492 51 N HA 0.075 4.812 4.740 -0.005 0.000 0.260 51 N C 0.979 176.485 175.510 -0.008 0.000 1.215 51 N CA 0.023 53.115 53.050 0.069 0.000 0.923 51 N CB 0.596 39.111 38.487 0.047 0.000 1.092 51 N HN 0.428 nan 8.380 nan 0.000 0.448 52 L N 0.146 121.311 121.223 -0.096 0.000 2.701 52 L HA 0.202 4.539 4.340 -0.005 0.000 0.238 52 L C 0.928 177.765 176.870 -0.055 0.000 1.106 52 L CA -0.081 54.632 54.840 -0.212 0.000 0.898 52 L CB 0.046 41.688 42.059 -0.695 0.000 1.188 52 L HN 0.399 nan 8.230 nan 0.000 0.508 53 K N 1.518 121.930 120.400 0.019 0.000 2.453 53 K HA 0.118 4.435 4.320 -0.005 0.000 0.280 53 K C 1.142 177.757 176.600 0.026 0.000 1.045 53 K CA 0.969 57.291 56.287 0.058 0.000 1.059 53 K CB 0.249 32.776 32.500 0.046 0.000 0.901 53 K HN 0.240 nan 8.250 nan 0.000 0.475 54 G N 2.503 111.315 108.800 0.020 0.000 2.166 54 G HA2 -0.319 3.637 3.960 -0.005 0.000 0.260 54 G HA3 -0.319 3.637 3.960 -0.005 0.000 0.260 54 G C 0.029 174.941 174.900 0.019 0.000 0.986 54 G CA 0.689 45.794 45.100 0.008 0.000 0.683 54 G HN 0.654 nan 8.290 nan 0.000 0.527 55 Q N 0.351 120.172 119.800 0.035 0.000 2.421 55 Q HA 0.396 4.733 4.340 -0.005 0.000 0.255 55 Q C 0.637 176.678 176.000 0.069 0.000 1.013 55 Q CA -0.038 55.794 55.803 0.049 0.000 0.895 55 Q CB 0.313 29.096 28.738 0.075 0.000 1.271 55 Q HN 0.492 nan 8.270 nan 0.000 0.460 56 N N 1.524 120.270 118.700 0.076 0.000 2.412 56 N HA -0.108 4.629 4.740 -0.005 0.000 0.258 56 N C 0.567 176.147 175.510 0.118 0.000 1.236 56 N CA 0.717 53.817 53.050 0.084 0.000 0.882 56 N CB 0.562 39.099 38.487 0.083 0.000 1.066 56 N HN 0.774 nan 8.380 nan 0.000 0.465 57 E N 2.377 122.626 120.200 0.081 0.000 2.038 57 E HA -0.317 4.030 4.350 -0.005 0.000 0.195 57 E C 1.132 177.775 176.600 0.071 0.000 1.000 57 E CA 1.412 57.856 56.400 0.074 0.000 0.803 57 E CB 0.064 29.796 29.700 0.054 0.000 0.750 57 E HN 0.755 nan 8.360 nan 0.000 0.448 58 Q N -0.864 118.979 119.800 0.072 0.000 2.135 58 Q HA -0.220 4.117 4.340 -0.005 0.000 0.204 58 Q C 1.990 178.031 176.000 0.067 0.000 0.981 58 Q CA 1.616 57.455 55.803 0.060 0.000 0.856 58 Q CB -0.238 28.536 28.738 0.059 0.000 0.902 58 Q HN 0.439 nan 8.270 nan 0.000 0.425 59 Y N 0.865 121.168 120.300 0.004 0.000 2.242 59 Y HA -0.159 4.387 4.550 -0.005 0.000 0.291 59 Y C 1.793 177.695 175.900 0.003 0.000 1.137 59 Y CA 1.045 59.145 58.100 -0.001 0.000 1.181 59 Y CB -0.070 38.387 38.460 -0.005 0.000 0.989 59 Y HN 0.009 nan 8.280 nan 0.000 0.527 60 I N -1.200 119.365 120.570 -0.008 0.000 2.179 60 I HA -0.319 3.848 4.170 -0.005 0.000 0.242 60 I C 2.240 178.291 176.117 -0.111 0.000 1.088 60 I CA 1.296 62.553 61.300 -0.072 0.000 1.357 60 I CB -0.587 37.434 38.000 0.034 0.000 1.051 60 I HN 0.049 nan 8.210 nan 0.000 0.409 61 V N 0.999 120.880 119.914 -0.055 0.000 2.252 61 V HA -0.331 3.786 4.120 -0.005 0.000 0.249 61 V C 2.680 178.717 176.094 -0.095 0.000 1.056 61 V CA 2.458 64.730 62.300 -0.046 0.000 1.022 61 V CB -0.992 30.823 31.823 -0.013 0.000 0.641 61 V HN 0.639 nan 8.190 nan 0.000 0.445 62 S N 1.055 116.669 115.700 -0.145 0.000 2.368 62 S HA -0.198 4.269 4.470 -0.005 0.000 0.224 62 S C 2.147 176.597 174.600 -0.250 0.000 1.029 62 S CA 1.692 59.793 58.200 -0.165 0.000 0.988 62 S CB -0.726 62.396 63.200 -0.131 0.000 0.838 62 S HN 0.743 nan 8.310 nan 0.000 0.462 63 S N 2.355 117.794 115.700 -0.435 0.000 2.368 63 S HA 0.047 4.514 4.470 -0.005 0.000 0.224 63 S C 1.922 176.443 174.600 -0.131 0.000 1.029 63 S CA 1.004 58.951 58.200 -0.421 0.000 0.988 63 S CB -0.986 61.825 63.200 -0.650 0.000 0.838 63 S HN 0.551 nan 8.310 nan 0.000 0.462 64 I N 1.932 122.474 120.570 -0.047 0.000 2.226 64 I HA -0.178 3.989 4.170 -0.005 0.000 0.245 64 I C 2.668 178.825 176.117 0.067 0.000 1.100 64 I CA 1.408 62.763 61.300 0.092 0.000 1.374 64 I CB -0.281 37.742 38.000 0.037 0.000 1.057 64 I HN 0.286 nan 8.210 nan 0.000 0.413 65 K N 0.815 121.204 120.400 -0.018 0.000 2.148 65 K HA -0.104 4.213 4.320 -0.005 0.000 0.204 65 K C 2.276 178.844 176.600 -0.053 0.000 1.050 65 K CA 1.257 57.530 56.287 -0.024 0.000 0.942 65 K CB -0.234 32.243 32.500 -0.038 0.000 0.724 65 K HN 0.305 nan 8.250 nan 0.000 0.446 66 A N 1.007 123.747 122.820 -0.133 0.000 1.883 66 A HA -0.210 4.107 4.320 -0.005 0.000 0.217 66 A C 1.894 179.348 177.584 -0.217 0.000 1.186 66 A CA 1.490 53.397 52.037 -0.217 0.000 0.624 66 A CB -0.879 17.910 19.000 -0.352 0.000 0.822 66 A HN 0.274 nan 8.150 nan 0.000 0.444 67 Y N -0.213 120.057 120.300 -0.049 0.000 2.181 67 Y HA -0.180 4.368 4.550 -0.005 0.000 0.288 67 Y C 2.428 178.312 175.900 -0.026 0.000 1.146 67 Y CA 1.812 59.891 58.100 -0.035 0.000 1.164 67 Y CB -0.317 38.123 38.460 -0.034 0.000 0.982 67 Y HN 0.267 nan 8.280 nan 0.000 0.515 68 K N 0.141 120.613 120.400 0.120 0.000 2.097 68 K HA -0.145 4.171 4.320 -0.005 0.000 0.206 68 K C 0.853 177.472 176.600 0.032 0.000 1.049 68 K CA 1.379 57.706 56.287 0.067 0.000 0.933 68 K CB -0.092 32.435 32.500 0.046 0.000 0.717 68 K HN 0.245 nan 8.250 nan 0.000 0.442 69 N N 1.543 120.247 118.700 0.007 0.000 2.370 69 N HA -0.015 4.722 4.740 -0.005 0.000 0.198 69 N C -0.743 174.760 175.510 -0.012 0.000 1.156 69 N CA 0.399 53.444 53.050 -0.009 0.000 0.839 69 N CB 0.352 38.824 38.487 -0.025 0.000 0.989 69 N HN 0.162 nan 8.380 nan 0.000 0.468 70 K N 0.011 120.412 120.400 0.003 0.000 3.035 70 K HA -0.216 4.101 4.320 -0.005 0.000 0.262 70 K C -0.148 176.436 176.600 -0.027 0.000 1.024 70 K CA 0.639 56.929 56.287 0.005 0.000 0.748 70 K CB -1.709 30.797 32.500 0.010 0.000 1.247 70 K HN 0.460 nan 8.250 nan 0.000 0.482 71 E N 0.392 120.549 120.200 -0.071 0.000 2.474 71 E HA 0.041 4.388 4.350 -0.005 0.000 0.195 71 E C 0.000 176.521 176.600 -0.131 0.000 1.039 71 E CA 0.080 56.424 56.400 -0.095 0.000 0.881 71 E CB 0.332 29.966 29.700 -0.111 0.000 0.970 71 E HN 0.270 nan 8.360 nan 0.000 0.486 72 R N 0.817 121.220 120.500 -0.162 0.000 2.439 72 R HA 0.396 4.733 4.340 -0.005 0.000 0.310 72 R C -0.697 175.597 176.300 -0.010 0.000 0.955 72 R CA -0.301 55.713 56.100 -0.142 0.000 0.853 72 R CB 2.059 32.143 30.300 -0.359 0.000 1.171 72 R HN -0.129 nan 8.270 nan 0.000 0.449 73 S N 0.793 116.493 115.700 0.001 0.000 2.646 73 S HA 0.850 5.317 4.470 -0.005 0.000 0.276 73 S C 0.077 174.696 174.600 0.031 0.000 1.222 73 S CA -0.126 58.086 58.200 0.020 0.000 1.014 73 S CB 1.808 65.011 63.200 0.006 0.000 0.991 73 S HN 0.869 nan 8.310 nan 0.000 0.533 74 G N 0.303 109.120 108.800 0.028 0.000 2.334 74 G HA2 0.287 4.244 3.960 -0.005 0.000 0.566 74 G HA3 0.287 4.244 3.960 -0.005 0.000 0.566 74 G C 0.445 175.354 174.900 0.014 0.000 1.413 74 G CA -0.229 44.884 45.100 0.021 0.000 0.993 74 G HN 0.899 nan 8.290 nan 0.000 0.642 75 G N -0.574 108.227 108.800 0.003 0.000 2.453 75 G HA2 -0.004 3.953 3.960 -0.005 0.000 0.215 75 G HA3 -0.004 3.953 3.960 -0.005 0.000 0.215 75 G C 1.890 176.773 174.900 -0.028 0.000 1.201 75 G CA 1.380 46.477 45.100 -0.006 0.000 0.784 75 G HN 0.784 nan 8.290 nan 0.000 0.545 76 L N 0.700 121.893 121.223 -0.051 0.000 2.141 76 L HA -0.003 4.333 4.340 -0.005 0.000 0.209 76 L C 3.390 180.190 176.870 -0.115 0.000 1.094 76 L CA 0.806 55.570 54.840 -0.125 0.000 0.763 76 L CB -0.353 41.580 42.059 -0.211 0.000 0.908 76 L HN 0.324 nan 8.230 nan 0.000 0.437 77 A N 0.138 122.947 122.820 -0.018 0.000 1.972 77 A HA -0.158 4.159 4.320 -0.005 0.000 0.219 77 A C 2.518 180.135 177.584 0.055 0.000 1.169 77 A CA 1.611 53.702 52.037 0.091 0.000 0.635 77 A CB -0.540 18.589 19.000 0.215 0.000 0.810 77 A HN 0.401 nan 8.150 nan 0.000 0.446 78 A N -0.643 122.190 122.820 0.022 0.000 1.969 78 A HA 0.039 4.356 4.320 -0.005 0.000 0.218 78 A C 2.196 179.764 177.584 -0.027 0.000 1.169 78 A CA 1.608 53.654 52.037 0.015 0.000 0.635 78 A CB -0.767 18.239 19.000 0.010 0.000 0.810 78 A HN 0.343 nan 8.150 nan 0.000 0.445 79 V N -0.637 119.237 119.914 -0.066 0.000 2.295 79 V HA -0.285 3.832 4.120 -0.005 0.000 0.246 79 V C 2.566 178.583 176.094 -0.127 0.000 1.049 79 V CA 2.417 64.665 62.300 -0.085 0.000 1.024 79 V CB -0.559 31.201 31.823 -0.105 0.000 0.648 79 V HN 0.678 nan 8.190 nan 0.000 0.447 80 M N -0.091 119.371 119.600 -0.230 0.000 2.175 80 M HA -0.170 4.307 4.480 -0.005 0.000 0.264 80 M C 2.163 178.315 176.300 -0.246 0.000 1.063 80 M CA 1.843 56.927 55.300 -0.360 0.000 1.119 80 M CB -0.733 31.377 32.600 -0.817 0.000 1.377 80 M HN 0.417 nan 8.290 nan 0.000 0.415 81 Q N -0.463 119.284 119.800 -0.088 0.000 2.135 81 Q HA -0.176 4.160 4.340 -0.005 0.000 0.204 81 Q C 1.875 177.883 176.000 0.015 0.000 0.981 81 Q CA 1.951 57.787 55.803 0.056 0.000 0.856 81 Q CB -0.275 28.530 28.738 0.113 0.000 0.902 81 Q HN 0.619 nan 8.270 nan 0.000 0.425 82 A N 0.627 123.441 122.820 -0.010 0.000 1.908 82 A HA -0.221 4.096 4.320 -0.005 0.000 0.218 82 A C 2.054 179.633 177.584 -0.008 0.000 1.181 82 A CA 1.540 53.573 52.037 -0.006 0.000 0.627 82 A CB -0.502 18.491 19.000 -0.012 0.000 0.818 82 A HN 0.441 nan 8.150 nan 0.000 0.445 83 Q N -0.672 119.113 119.800 -0.025 0.000 2.123 83 Q HA -0.030 4.307 4.340 -0.005 0.000 0.199 83 Q C 2.403 178.404 176.000 0.001 0.000 0.966 83 Q CA 1.475 57.271 55.803 -0.012 0.000 0.845 83 Q CB -0.749 27.976 28.738 -0.020 0.000 0.907 83 Q HN 0.655 nan 8.270 nan 0.000 0.439 84 A N 1.348 124.167 122.820 -0.002 0.000 1.972 84 A HA -0.173 4.143 4.320 -0.005 0.000 0.219 84 A C 2.346 179.948 177.584 0.031 0.000 1.169 84 A CA 1.893 53.946 52.037 0.027 0.000 0.635 84 A CB -0.570 18.473 19.000 0.072 0.000 0.810 84 A HN 0.474 nan 8.150 nan 0.000 0.446 85 S N -0.075 115.640 115.700 0.025 0.000 2.442 85 S HA -0.036 4.431 4.470 -0.005 0.000 0.236 85 S C 1.558 176.169 174.600 0.017 0.000 1.007 85 S CA 1.301 59.514 58.200 0.022 0.000 0.965 85 S CB -0.585 62.626 63.200 0.018 0.000 0.773 85 S HN 0.481 nan 8.310 nan 0.000 0.504 86 L N 0.510 121.742 121.223 0.016 0.000 2.599 86 L HA 0.360 4.697 4.340 -0.005 0.000 0.230 86 L C 0.173 177.053 176.870 0.017 0.000 1.141 86 L CA 0.117 54.966 54.840 0.015 0.000 0.877 86 L CB -0.316 41.751 42.059 0.014 0.000 1.009 86 L HN 0.282 nan 8.230 nan 0.000 0.447 87 L N 0.000 121.235 121.223 0.020 0.000 2.307 87 L HA 0.318 4.654 4.340 -0.005 0.000 0.284 87 L C 0.660 177.541 176.870 0.019 0.000 1.023 87 L CA -0.408 54.445 54.840 0.023 0.000 0.810 87 L CB 1.760 43.837 42.059 0.030 0.000 1.231 87 L HN 0.071 nan 8.230 nan 0.000 0.423 88 S N 0.127 115.837 115.700 0.017 0.000 2.624 88 S HA 0.135 4.602 4.470 -0.005 0.000 0.263 88 S C 0.507 175.116 174.600 0.015 0.000 1.287 88 S CA -0.646 57.562 58.200 0.013 0.000 0.990 88 S CB 1.327 64.533 63.200 0.010 0.000 0.950 88 S HN 0.592 nan 8.310 nan 0.000 0.561 89 D N 0.734 121.141 120.400 0.012 0.000 2.178 89 D HA -0.049 4.588 4.640 -0.005 0.000 0.201 89 D C 1.278 177.586 176.300 0.014 0.000 0.980 89 D CA 1.220 55.227 54.000 0.012 0.000 0.842 89 D CB -0.401 40.404 40.800 0.008 0.000 0.948 89 D HN 0.590 nan 8.370 nan 0.000 0.472 90 D N 0.601 121.008 120.400 0.013 0.000 2.104 90 D HA -0.129 4.508 4.640 -0.005 0.000 0.194 90 D C 1.562 177.873 176.300 0.018 0.000 0.994 90 D CA 0.876 54.884 54.000 0.013 0.000 0.830 90 D CB -0.277 40.528 40.800 0.009 0.000 0.959 90 D HN 0.149 nan 8.370 nan 0.000 0.452 91 D N 0.255 120.666 120.400 0.018 0.000 2.116 91 D HA -0.139 4.498 4.640 -0.005 0.000 0.193 91 D C 2.303 178.627 176.300 0.039 0.000 0.998 91 D CA 0.595 54.609 54.000 0.024 0.000 0.836 91 D CB -0.350 40.464 40.800 0.024 0.000 0.951 91 D HN 0.284 nan 8.370 nan 0.000 0.449 92 I N 1.058 121.650 120.570 0.037 0.000 2.226 92 I HA -0.263 3.904 4.170 -0.005 0.000 0.245 92 I C 2.504 178.650 176.117 0.049 0.000 1.100 92 I CA 1.085 62.411 61.300 0.044 0.000 1.374 92 I CB -0.241 37.776 38.000 0.028 0.000 1.057 92 I HN -0.070 nan 8.210 nan 0.000 0.413 93 A N 0.967 123.809 122.820 0.037 0.000 1.902 93 A HA -0.202 4.115 4.320 -0.005 0.000 0.217 93 A C 2.067 179.682 177.584 0.051 0.000 1.181 93 A CA 1.885 53.945 52.037 0.038 0.000 0.623 93 A CB -0.595 18.420 19.000 0.026 0.000 0.818 93 A HN 0.416 nan 8.150 nan 0.000 0.443 94 N N 0.036 118.764 118.700 0.047 0.000 2.171 94 N HA -0.037 4.700 4.740 -0.005 0.000 0.184 94 N C 1.675 177.236 175.510 0.085 0.000 1.021 94 N CA 1.178 54.258 53.050 0.049 0.000 0.854 94 N CB -0.497 38.003 38.487 0.021 0.000 0.994 94 N HN 0.473 nan 8.380 nan 0.000 0.426 95 L N 0.900 122.187 121.223 0.106 0.000 2.046 95 L HA -0.133 4.204 4.340 -0.005 0.000 0.208 95 L C 2.409 179.438 176.870 0.266 0.000 1.077 95 L CA 1.255 56.217 54.840 0.202 0.000 0.747 95 L CB -0.469 41.723 42.059 0.222 0.000 0.896 95 L HN 0.112 nan 8.230 nan 0.000 0.432 96 A N -0.162 122.763 122.820 0.175 0.000 1.902 96 A HA -0.186 4.131 4.320 -0.005 0.000 0.217 96 A C 2.523 180.182 177.584 0.125 0.000 1.181 96 A CA 1.760 53.884 52.037 0.145 0.000 0.623 96 A CB -0.768 18.283 19.000 0.084 0.000 0.818 96 A HN 0.408 nan 8.150 nan 0.000 0.443 97 A N -1.402 121.480 122.820 0.103 0.000 1.902 97 A HA -0.093 4.224 4.320 -0.005 0.000 0.217 97 A C 2.152 179.786 177.584 0.083 0.000 1.181 97 A CA 1.751 53.836 52.037 0.079 0.000 0.623 97 A CB -0.808 18.231 19.000 0.066 0.000 0.818 97 A HN 0.749 nan 8.150 nan 0.000 0.443 98 Y N -0.930 119.346 120.300 -0.041 0.000 2.070 98 Y HA -0.233 4.316 4.550 -0.001 0.000 0.279 98 Y C 2.194 178.010 175.900 -0.138 0.000 1.134 98 Y CA 1.885 59.902 58.100 -0.140 0.000 1.113 98 Y CB -0.796 37.502 38.460 -0.270 0.000 0.981 98 Y HN 0.338 nan 8.280 nan 0.000 0.487 99 Y N 0.493 120.673 120.300 -0.200 0.000 2.293 99 Y HA -0.171 4.377 4.550 -0.003 0.000 0.291 99 Y C 3.017 178.800 175.900 -0.195 0.000 1.137 99 Y CA 1.624 59.535 58.100 -0.314 0.000 1.202 99 Y CB -0.858 37.532 38.460 -0.117 0.000 0.990 99 Y HN 0.332 nan 8.280 nan 0.000 0.537 100 S N -1.077 114.653 115.700 0.050 0.000 2.423 100 S HA -0.162 4.305 4.470 -0.005 0.000 0.231 100 S C 1.961 176.550 174.600 -0.019 0.000 1.014 100 S CA 1.047 59.265 58.200 0.029 0.000 0.965 100 S CB -0.849 62.380 63.200 0.047 0.000 0.785 100 S HN 0.437 nan 8.310 nan 0.000 0.495 101 S N 0.998 116.661 115.700 -0.062 0.000 2.593 101 S HA 0.319 4.785 4.470 -0.005 0.000 0.217 101 S C 0.725 175.270 174.600 -0.092 0.000 0.966 101 S CA -0.570 57.594 58.200 -0.060 0.000 0.914 101 S CB -0.687 62.488 63.200 -0.041 0.000 0.776 101 S HN 0.486 nan 8.310 nan 0.000 0.523 102 L N 0.000 121.137 121.223 -0.144 0.000 0.000 102 L HA 0.000 4.337 4.340 -0.005 0.000 0.000 102 L CA 0.000 54.764 54.840 -0.128 0.000 0.000 102 L CB 0.000 41.959 42.059 -0.167 0.000 0.000 102 L HN 0.000 nan 8.230 nan 0.000 0.000