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_5 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 0.000 174.910 174.900 0.016 0.000 0.946 22 G CA 0.000 45.111 45.100 0.017 0.000 0.502 23 D N -0.084 120.323 120.400 0.012 0.000 2.414 23 D HA 0.601 5.241 4.640 0.000 0.000 0.232 23 D C 1.093 177.399 176.300 0.010 0.000 1.070 23 D CA 0.171 54.175 54.000 0.007 0.000 0.839 23 D CB 1.559 42.356 40.800 -0.005 0.000 1.079 23 D HN 0.547 nan 8.370 nan 0.000 0.521 24 A N 3.789 126.626 122.820 0.029 0.000 1.930 24 A HA 0.065 4.385 4.320 0.000 0.000 0.217 24 A C 2.061 179.645 177.584 -0.001 0.000 1.175 24 A CA 1.604 53.682 52.037 0.069 0.000 0.627 24 A CB -0.499 18.568 19.000 0.111 0.000 0.815 24 A HN 0.635 nan 8.150 nan 0.000 0.443 25 A N 0.031 122.835 122.820 -0.026 0.000 1.908 25 A HA 0.121 4.441 4.320 0.000 0.000 0.218 25 A C 2.477 179.984 177.584 -0.128 0.000 1.181 25 A CA 2.128 54.115 52.037 -0.084 0.000 0.627 25 A CB -0.955 18.016 19.000 -0.049 0.000 0.818 25 A HN 1.038 nan 8.150 nan 0.000 0.445 26 A N -0.622 122.147 122.820 -0.085 0.000 1.930 26 A HA 0.176 4.496 4.320 0.000 0.000 0.217 26 A C 2.375 179.889 177.584 -0.117 0.000 1.175 26 A CA 1.764 53.750 52.037 -0.084 0.000 0.627 26 A CB -1.265 17.708 19.000 -0.046 0.000 0.815 26 A HN 0.713 nan 8.150 nan 0.000 0.443 27 G N -0.817 107.913 108.800 -0.116 0.000 2.422 27 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 27 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 27 G C 1.611 176.267 174.900 -0.407 0.000 1.146 27 G CA 1.067 46.081 45.100 -0.143 0.000 0.769 27 G HN 0.624 nan 8.290 nan 0.000 0.547 28 Q N 0.106 119.482 119.800 -0.706 0.000 2.084 28 Q HA 0.014 4.354 4.340 0.000 0.000 0.202 28 Q C 2.793 178.501 176.000 -0.487 0.000 0.978 28 Q CA 1.448 56.592 55.803 -1.099 0.000 0.844 28 Q CB -0.303 27.809 28.738 -1.043 0.000 0.898 28 Q HN 0.399 nan 8.270 nan 0.000 0.426 29 A N 0.771 123.410 122.820 -0.303 0.000 1.933 29 A HA -0.202 4.118 4.320 0.000 0.000 0.218 29 A C 1.994 179.500 177.584 -0.130 0.000 1.175 29 A CA 1.831 53.764 52.037 -0.172 0.000 0.628 29 A CB -0.400 18.528 19.000 -0.119 0.000 0.814 29 A HN 0.263 nan 8.150 nan 0.000 0.444 30 K N -0.168 120.155 120.400 -0.128 0.000 2.366 30 K HA 0.233 4.553 4.320 0.000 0.000 0.198 30 K C 1.399 177.977 176.600 -0.036 0.000 1.044 30 K CA 0.995 57.243 56.287 -0.065 0.000 0.973 30 K CB -0.262 32.214 32.500 -0.041 0.000 0.767 30 K HN 0.311 nan 8.250 nan 0.000 0.475 31 A N -0.199 122.577 122.820 -0.074 0.000 2.278 31 A HA 0.331 4.651 4.320 0.000 0.000 0.212 31 A C 1.926 179.546 177.584 0.059 0.000 1.213 31 A CA 0.723 52.776 52.037 0.027 0.000 0.840 31 A CB -0.480 18.522 19.000 0.004 0.000 0.866 31 A HN 0.315 nan 8.150 nan 0.000 0.489 32 A N 0.353 123.179 122.820 0.010 0.000 1.892 32 A HA -0.156 4.164 4.320 0.000 0.000 0.218 32 A C 2.186 179.804 177.584 0.057 0.000 1.188 32 A CA 2.264 54.316 52.037 0.025 0.000 0.631 32 A CB -1.180 17.822 19.000 0.003 0.000 0.822 32 A HN 1.237 nan 8.150 nan 0.000 0.447 33 V N -3.245 116.703 119.914 0.055 0.000 3.141 33 V HA -0.144 3.976 4.120 0.000 0.000 0.265 33 V C 1.931 178.082 176.094 0.095 0.000 1.126 33 V CA 1.489 63.825 62.300 0.060 0.000 1.141 33 V CB -1.584 30.265 31.823 0.042 0.000 0.743 33 V HN 0.612 nan 8.190 nan 0.000 0.492 34 C N 0.649 120.037 119.300 0.147 0.000 2.558 34 C HA 0.539 4.999 4.460 0.000 0.000 0.288 34 C C 3.145 178.294 174.990 0.263 0.000 1.338 34 C CA 0.183 59.344 59.018 0.238 0.000 1.760 34 C CB -0.836 27.084 27.740 0.301 0.000 2.159 34 C HN 0.607 nan 8.230 nan 0.000 0.518 35 A N 1.668 124.622 122.820 0.224 0.000 2.093 35 A HA -0.038 4.282 4.320 0.000 0.000 0.222 35 A C 2.326 179.996 177.584 0.143 0.000 1.162 35 A CA 2.061 54.219 52.037 0.201 0.000 0.655 35 A CB -0.793 18.292 19.000 0.142 0.000 0.805 35 A HN 0.647 nan 8.150 nan 0.000 0.461 36 A N -1.311 121.577 122.820 0.114 0.000 1.884 36 A HA -0.265 4.055 4.320 0.000 0.000 0.219 36 A C 2.208 179.829 177.584 0.062 0.000 1.197 36 A CA 2.128 54.209 52.037 0.073 0.000 0.637 36 A CB -1.036 18.000 19.000 0.060 0.000 0.827 36 A HN 0.717 nan 8.150 nan 0.000 0.450 37 C N -3.724 115.600 119.300 0.040 0.000 3.097 37 C HA 0.317 4.777 4.460 0.000 0.000 0.335 37 C C 1.792 176.723 174.990 -0.099 0.000 1.283 37 C CA 0.049 59.057 59.018 -0.018 0.000 1.778 37 C CB -0.655 26.991 27.740 -0.156 0.000 2.365 37 C HN 0.685 nan 8.230 nan 0.000 0.627 38 H N 0.539 119.684 119.070 0.124 0.000 2.755 38 H HA 0.319 4.875 4.556 0.000 0.000 0.273 38 H C 1.287 176.683 175.328 0.114 0.000 1.055 38 H CA 1.127 57.224 56.048 0.082 0.000 1.191 38 H CB 0.430 30.179 29.762 -0.021 0.000 1.536 38 H HN 0.508 nan 8.280 nan 0.000 0.529 39 G N 0.491 109.414 108.800 0.205 0.000 2.787 39 G HA2 -0.193 3.767 3.960 0.000 0.000 0.685 39 G HA3 -0.193 3.767 3.960 0.000 0.000 0.685 39 G C 0.976 176.007 174.900 0.218 0.000 1.437 39 G CA -0.059 45.143 45.100 0.170 0.000 0.872 39 G HN 0.387 nan 8.290 nan 0.000 0.566 40 A N -0.328 122.592 122.820 0.166 0.000 2.070 40 A HA 0.104 4.424 4.320 0.000 0.000 0.220 40 A C 2.002 179.718 177.584 0.220 0.000 1.159 40 A CA 2.603 54.744 52.037 0.174 0.000 0.656 40 A CB -0.163 18.905 19.000 0.113 0.000 0.800 40 A HN 1.319 nan 8.150 nan 0.000 0.453 41 D N -1.921 118.593 120.400 0.191 0.000 2.454 41 D HA 0.315 4.955 4.640 0.000 0.000 0.219 41 D C 0.596 177.009 176.300 0.188 0.000 1.081 41 D CA 1.190 55.283 54.000 0.155 0.000 0.867 41 D CB 0.562 41.416 40.800 0.090 0.000 1.054 41 D HN 0.792 nan 8.370 nan 0.000 0.500 42 G N 0.613 109.556 108.800 0.238 0.000 2.634 42 G HA2 0.200 4.160 3.960 0.000 0.000 0.568 42 G HA3 0.200 4.160 3.960 0.000 0.000 0.568 42 G C -1.224 173.753 174.900 0.129 0.000 1.495 42 G CA -0.441 44.775 45.100 0.192 0.000 0.903 42 G HN 0.625 nan 8.290 nan 0.000 0.646 43 N N -0.380 118.401 118.700 0.135 0.000 5.583 43 N HA 0.377 5.117 4.740 0.000 0.000 0.129 43 N C -0.277 175.307 175.510 0.123 0.000 1.190 43 N CA -0.428 52.690 53.050 0.113 0.000 1.231 43 N CB -0.416 38.123 38.487 0.086 0.000 1.563 43 N HN 1.744 nan 8.380 nan 0.000 1.009 44 A N 1.196 124.109 122.820 0.154 0.000 2.340 44 A HA 0.665 4.985 4.320 0.000 0.000 0.268 44 A C 0.897 178.536 177.584 0.091 0.000 1.100 44 A CA 0.213 52.363 52.037 0.188 0.000 0.803 44 A CB 1.060 20.242 19.000 0.303 0.000 1.043 44 A HN 0.582 nan 8.150 nan 0.000 0.488 45 T N 1.544 116.044 114.554 -0.090 0.000 3.098 45 T HA 0.152 4.502 4.350 0.000 0.000 0.246 45 T C 1.219 175.700 174.700 -0.365 0.000 0.983 45 T CA 0.777 62.751 62.100 -0.210 0.000 1.094 45 T CB -0.416 68.341 68.868 -0.185 0.000 1.035 45 T HN 0.731 nan 8.240 nan 0.000 0.456 46 I N 1.211 121.253 120.570 -0.881 0.000 3.394 46 I HA 0.338 4.508 4.170 0.000 0.000 0.264 46 I C -2.454 173.499 176.117 -0.274 0.000 1.184 46 I CA -2.006 58.904 61.300 -0.651 0.000 0.890 46 I CB -0.006 37.509 38.000 -0.808 0.000 1.619 46 I HN -0.149 nan 8.210 nan 0.000 0.820 47 P HA 0.110 nan 4.420 nan 0.000 0.247 47 P C -0.149 177.260 177.300 0.181 0.000 1.147 47 P CA 1.177 64.299 63.100 0.035 0.000 0.964 47 P CB -0.523 31.195 31.700 0.029 0.000 0.944 48 G N 2.222 111.137 108.800 0.191 0.000 2.452 48 G HA2 -0.202 3.758 3.960 0.000 0.000 0.275 48 G HA3 -0.202 3.758 3.960 0.000 0.000 0.275 48 G C -0.887 174.217 174.900 0.341 0.000 1.131 48 G CA -0.727 44.501 45.100 0.215 0.000 1.031 48 G HN 0.307 nan 8.290 nan 0.000 0.511 49 Y N 0.270 120.567 120.300 -0.004 0.000 2.361 49 Y HA 0.563 5.113 4.550 0.000 0.000 0.337 49 Y C -1.836 174.080 175.900 0.026 0.000 0.965 49 Y CA -2.927 55.166 58.100 -0.012 0.000 1.091 49 Y CB 2.431 40.849 38.460 -0.070 0.000 1.182 49 Y HN 0.174 nan 8.280 nan 0.000 0.450 50 P HA 0.167 nan 4.420 nan 0.000 0.284 50 P C -0.699 176.700 177.300 0.165 0.000 1.253 50 P CA -0.396 62.791 63.100 0.145 0.000 0.800 50 P CB 1.275 33.045 31.700 0.117 0.000 0.961 51 N N 2.371 121.129 118.700 0.097 0.000 2.529 51 N HA 0.101 4.841 4.740 0.000 0.000 0.278 51 N C 0.467 175.969 175.510 -0.013 0.000 1.146 51 N CA -0.317 52.771 53.050 0.063 0.000 0.980 51 N CB 0.928 39.445 38.487 0.049 0.000 1.124 51 N HN 0.314 nan 8.380 nan 0.000 0.458 52 L N 0.952 122.110 121.223 -0.108 0.000 2.731 52 L HA 0.107 4.447 4.340 0.000 0.000 0.240 52 L C 0.912 177.717 176.870 -0.107 0.000 1.120 52 L CA 0.364 55.049 54.840 -0.259 0.000 0.913 52 L CB -0.512 41.083 42.059 -0.774 0.000 1.213 52 L HN 0.472 nan 8.230 nan 0.000 0.515 53 K N 1.395 121.789 120.400 -0.009 0.000 2.361 53 K HA 0.144 4.464 4.320 0.000 0.000 0.283 53 K C 1.050 177.658 176.600 0.014 0.000 1.078 53 K CA 1.096 57.405 56.287 0.036 0.000 1.041 53 K CB -0.247 32.277 32.500 0.041 0.000 0.932 53 K HN 0.360 nan 8.250 nan 0.000 0.462 54 G N 2.896 111.700 108.800 0.006 0.000 2.179 54 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 54 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 54 G C 0.173 175.083 174.900 0.017 0.000 0.977 54 G CA 0.759 45.861 45.100 0.003 0.000 0.641 54 G HN 0.743 nan 8.290 nan 0.000 0.533 55 Q N 1.198 121.011 119.800 0.022 0.000 2.540 55 Q HA 0.335 4.675 4.340 0.000 0.000 0.256 55 Q C 0.600 176.631 176.000 0.052 0.000 1.084 55 Q CA 0.383 56.207 55.803 0.036 0.000 0.956 55 Q CB 0.218 28.974 28.738 0.030 0.000 1.303 55 Q HN 0.730 nan 8.270 nan 0.000 0.509 56 N N 1.367 120.112 118.700 0.075 0.000 2.438 56 N HA -0.076 4.664 4.740 0.000 0.000 0.267 56 N C 0.506 176.066 175.510 0.084 0.000 1.222 56 N CA 0.602 53.698 53.050 0.077 0.000 0.930 56 N CB 0.611 39.146 38.487 0.079 0.000 1.083 56 N HN 0.827 nan 8.380 nan 0.000 0.476 57 E N 2.622 122.857 120.200 0.059 0.000 2.086 57 E HA -0.391 3.959 4.350 0.000 0.000 0.205 57 E C 1.159 177.788 176.600 0.050 0.000 1.027 57 E CA 1.810 58.241 56.400 0.051 0.000 0.830 57 E CB 0.030 29.755 29.700 0.041 0.000 0.751 57 E HN 0.828 nan 8.360 nan 0.000 0.456 58 Q N -1.166 118.669 119.800 0.060 0.000 2.170 58 Q HA -0.196 4.144 4.340 0.000 0.000 0.203 58 Q C 1.961 178.014 176.000 0.088 0.000 0.976 58 Q CA 1.314 57.153 55.803 0.060 0.000 0.858 58 Q CB -0.178 28.594 28.738 0.058 0.000 0.907 58 Q HN 0.441 nan 8.270 nan 0.000 0.433 59 Y N 1.031 121.325 120.300 -0.010 0.000 2.263 59 Y HA -0.114 4.436 4.550 0.000 0.000 0.292 59 Y C 1.738 177.626 175.900 -0.021 0.000 1.130 59 Y CA 0.680 58.767 58.100 -0.021 0.000 1.179 59 Y CB -0.161 38.285 38.460 -0.024 0.000 0.998 59 Y HN -0.006 nan 8.280 nan 0.000 0.532 60 I N -1.071 119.410 120.570 -0.148 0.000 2.118 60 I HA -0.365 3.805 4.170 0.000 0.000 0.241 60 I C 2.270 178.270 176.117 -0.195 0.000 1.070 60 I CA 1.621 62.792 61.300 -0.215 0.000 1.327 60 I CB -0.732 37.231 38.000 -0.062 0.000 1.034 60 I HN 0.028 nan 8.210 nan 0.000 0.405 61 V N 0.964 120.822 119.914 -0.092 0.000 2.252 61 V HA -0.330 3.790 4.120 0.000 0.000 0.249 61 V C 2.665 178.698 176.094 -0.103 0.000 1.056 61 V CA 2.480 64.741 62.300 -0.065 0.000 1.022 61 V CB -1.047 30.764 31.823 -0.019 0.000 0.641 61 V HN 0.649 nan 8.190 nan 0.000 0.445 62 S N 1.061 116.695 115.700 -0.110 0.000 2.383 62 S HA -0.195 4.275 4.470 0.000 0.000 0.227 62 S C 2.171 176.631 174.600 -0.234 0.000 1.026 62 S CA 1.613 59.751 58.200 -0.105 0.000 0.981 62 S CB -0.739 62.463 63.200 0.003 0.000 0.818 62 S HN 0.754 nan 8.310 nan 0.000 0.472 63 S N 2.597 117.984 115.700 -0.521 0.000 2.370 63 S HA -0.081 4.389 4.470 0.000 0.000 0.226 63 S C 1.882 176.280 174.600 -0.337 0.000 1.033 63 S CA 1.312 59.128 58.200 -0.641 0.000 1.011 63 S CB -1.053 61.450 63.200 -1.161 0.000 0.852 63 S HN 0.580 nan 8.310 nan 0.000 0.457 64 I N 1.981 122.435 120.570 -0.194 0.000 2.179 64 I HA -0.168 4.002 4.170 0.000 0.000 0.242 64 I C 2.684 178.810 176.117 0.015 0.000 1.088 64 I CA 1.466 62.762 61.300 -0.006 0.000 1.357 64 I CB -0.307 37.689 38.000 -0.005 0.000 1.051 64 I HN 0.282 nan 8.210 nan 0.000 0.409 65 K N 0.984 121.353 120.400 -0.051 0.000 2.209 65 K HA -0.114 4.207 4.320 0.000 0.000 0.204 65 K C 2.221 178.778 176.600 -0.072 0.000 1.048 65 K CA 1.109 57.375 56.287 -0.033 0.000 0.940 65 K CB -0.285 32.194 32.500 -0.036 0.000 0.729 65 K HN 0.319 nan 8.250 nan 0.000 0.451 66 A N 1.636 124.344 122.820 -0.187 0.000 1.894 66 A HA -0.253 4.067 4.320 0.000 0.000 0.220 66 A C 1.999 179.437 177.584 -0.243 0.000 1.237 66 A CA 2.025 53.882 52.037 -0.301 0.000 0.660 66 A CB -1.136 17.525 19.000 -0.565 0.000 0.835 66 A HN 0.407 nan 8.150 nan 0.000 0.461 67 Y N -0.666 119.616 120.300 -0.029 0.000 2.365 67 Y HA 0.009 4.559 4.550 0.000 0.000 0.293 67 Y C 2.264 178.153 175.900 -0.018 0.000 1.119 67 Y CA 1.035 59.122 58.100 -0.021 0.000 1.203 67 Y CB -0.377 38.067 38.460 -0.026 0.000 1.026 67 Y HN 0.334 nan 8.280 nan 0.000 0.549 68 K N 1.214 121.707 120.400 0.154 0.000 2.015 68 K HA -0.259 4.061 4.320 0.000 0.000 0.216 68 K C 1.279 177.911 176.600 0.054 0.000 1.052 68 K CA 2.307 58.647 56.287 0.087 0.000 0.937 68 K CB -0.392 32.141 32.500 0.056 0.000 0.719 68 K HN 0.424 nan 8.250 nan 0.000 0.446 69 N N -0.472 118.248 118.700 0.033 0.000 2.412 69 N HA -0.022 4.718 4.740 0.000 0.000 0.184 69 N C -0.556 174.966 175.510 0.020 0.000 1.101 69 N CA 0.141 53.203 53.050 0.019 0.000 0.881 69 N CB 0.404 38.895 38.487 0.007 0.000 0.969 69 N HN 0.084 nan 8.380 nan 0.000 0.459 70 K N 0.001 120.420 120.400 0.031 0.000 3.176 70 K HA -0.084 4.236 4.320 0.000 0.000 0.248 70 K C -0.558 176.051 176.600 0.014 0.000 1.315 70 K CA 0.247 56.554 56.287 0.033 0.000 0.749 70 K CB -1.837 30.678 32.500 0.026 0.000 1.913 70 K HN 0.187 nan 8.250 nan 0.000 0.547 71 E N 0.622 120.815 120.200 -0.010 0.000 2.423 71 E HA 0.178 4.528 4.350 0.000 0.000 0.198 71 E C -0.640 175.927 176.600 -0.055 0.000 1.038 71 E CA -0.056 56.325 56.400 -0.032 0.000 1.011 71 E CB 0.338 30.012 29.700 -0.045 0.000 1.118 71 E HN 0.135 nan 8.360 nan 0.000 0.451 72 R N -0.633 119.854 120.500 -0.022 0.000 2.566 72 R HA 0.369 4.709 4.340 0.000 0.000 0.271 72 R C -1.324 175.025 176.300 0.082 0.000 1.071 72 R CA -0.597 55.505 56.100 0.003 0.000 0.915 72 R CB 2.320 32.571 30.300 -0.082 0.000 1.228 72 R HN -0.136 nan 8.270 nan 0.000 0.449 73 S N 0.884 116.625 115.700 0.068 0.000 2.524 73 S HA 0.446 4.916 4.470 0.000 0.000 0.227 73 S C -0.220 174.417 174.600 0.061 0.000 1.304 73 S CA -0.668 57.572 58.200 0.067 0.000 1.185 73 S CB 1.694 64.918 63.200 0.041 0.000 1.104 73 S HN 0.856 nan 8.310 nan 0.000 0.475 74 G N 1.659 110.505 108.800 0.076 0.000 3.407 74 G HA2 0.747 4.707 3.960 0.000 0.000 0.187 74 G HA3 0.747 4.707 3.960 0.000 0.000 0.187 74 G C 0.518 175.442 174.900 0.040 0.000 1.262 74 G CA 0.132 45.269 45.100 0.061 0.000 0.808 74 G HN 0.654 nan 8.290 nan 0.000 0.687 75 G N -0.587 108.234 108.800 0.034 0.000 2.754 75 G HA2 0.255 4.215 3.960 0.000 0.000 0.210 75 G HA3 0.255 4.215 3.960 0.000 0.000 0.210 75 G C 1.061 175.958 174.900 -0.005 0.000 2.092 75 G CA -0.321 44.789 45.100 0.017 0.000 0.766 75 G HN 0.363 nan 8.290 nan 0.000 0.745 76 L N 2.240 123.453 121.223 -0.016 0.000 2.834 76 L HA 0.048 4.388 4.340 0.000 0.000 0.252 76 L C 2.826 179.628 176.870 -0.114 0.000 1.152 76 L CA 0.210 55.014 54.840 -0.060 0.000 0.898 76 L CB -0.375 41.638 42.059 -0.077 0.000 1.078 76 L HN 0.409 nan 8.230 nan 0.000 0.439 77 A N 0.532 123.308 122.820 -0.073 0.000 1.902 77 A HA -0.171 4.149 4.320 0.000 0.000 0.217 77 A C 2.579 180.030 177.584 -0.222 0.000 1.181 77 A CA 1.627 53.594 52.037 -0.116 0.000 0.623 77 A CB -0.328 18.708 19.000 0.060 0.000 0.818 77 A HN 0.448 nan 8.150 nan 0.000 0.443 78 A N -0.539 122.213 122.820 -0.114 0.000 2.019 78 A HA 0.062 4.382 4.320 0.000 0.000 0.219 78 A C 2.161 179.665 177.584 -0.133 0.000 1.164 78 A CA 1.521 53.498 52.037 -0.099 0.000 0.644 78 A CB -0.848 18.124 19.000 -0.046 0.000 0.805 78 A HN 0.355 nan 8.150 nan 0.000 0.449 79 V N -0.744 119.081 119.914 -0.148 0.000 2.231 79 V HA -0.340 3.780 4.120 0.000 0.000 0.250 79 V C 2.539 178.514 176.094 -0.200 0.000 1.058 79 V CA 2.672 64.883 62.300 -0.148 0.000 1.022 79 V CB -0.508 31.218 31.823 -0.161 0.000 0.640 79 V HN 0.669 nan 8.190 nan 0.000 0.445 80 M N -1.243 118.147 119.600 -0.349 0.000 2.541 80 M HA -0.013 4.467 4.480 0.000 0.000 0.252 80 M C 2.048 178.083 176.300 -0.441 0.000 1.125 80 M CA 0.931 55.973 55.300 -0.431 0.000 1.091 80 M CB -0.120 32.121 32.600 -0.599 0.000 1.420 80 M HN 0.342 nan 8.290 nan 0.000 0.486 81 Q N -0.032 119.534 119.800 -0.391 0.000 2.061 81 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 81 Q C 1.847 177.809 176.000 -0.064 0.000 0.984 81 Q CA 2.039 57.772 55.803 -0.118 0.000 0.846 81 Q CB -0.085 28.634 28.738 -0.032 0.000 0.902 81 Q HN 0.617 nan 8.270 nan 0.000 0.421 82 A N 0.539 123.310 122.820 -0.082 0.000 1.855 82 A HA -0.200 4.120 4.320 0.000 0.000 0.215 82 A C 2.032 179.592 177.584 -0.040 0.000 1.191 82 A CA 1.344 53.354 52.037 -0.046 0.000 0.613 82 A CB -0.623 18.350 19.000 -0.045 0.000 0.829 82 A HN 0.416 nan 8.150 nan 0.000 0.442 83 Q N -0.438 119.326 119.800 -0.060 0.000 2.112 83 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 83 Q C 2.399 178.390 176.000 -0.016 0.000 0.987 83 Q CA 1.782 57.564 55.803 -0.036 0.000 0.858 83 Q CB -0.663 28.048 28.738 -0.044 0.000 0.905 83 Q HN 0.671 nan 8.270 nan 0.000 0.420 84 A N 0.305 123.114 122.820 -0.017 0.000 1.930 84 A HA -0.133 4.187 4.320 0.000 0.000 0.217 84 A C 2.265 179.863 177.584 0.023 0.000 1.175 84 A CA 1.624 53.675 52.037 0.023 0.000 0.627 84 A CB -0.605 18.444 19.000 0.081 0.000 0.815 84 A HN 0.350 nan 8.150 nan 0.000 0.443 85 S N -0.891 114.818 115.700 0.014 0.000 2.493 85 S HA -0.035 4.435 4.470 0.000 0.000 0.243 85 S C 1.338 175.944 174.600 0.009 0.000 0.991 85 S CA 1.194 59.402 58.200 0.013 0.000 0.957 85 S CB -0.411 62.793 63.200 0.006 0.000 0.756 85 S HN 0.499 nan 8.310 nan 0.000 0.521 86 L N 0.520 121.747 121.223 0.008 0.000 2.693 86 L HA 0.424 4.764 4.340 0.000 0.000 0.235 86 L C -0.319 176.557 176.870 0.009 0.000 1.127 86 L CA -0.073 54.770 54.840 0.007 0.000 0.914 86 L CB 0.295 42.357 42.059 0.005 0.000 1.193 86 L HN 0.189 nan 8.230 nan 0.000 0.502 87 L N 0.012 121.242 121.223 0.012 0.000 2.317 87 L HA 0.388 4.728 4.340 0.000 0.000 0.281 87 L C 0.549 177.427 176.870 0.012 0.000 1.024 87 L CA -0.410 54.439 54.840 0.014 0.000 0.810 87 L CB 1.939 44.010 42.059 0.020 0.000 1.240 87 L HN 0.085 nan 8.230 nan 0.000 0.427 88 S N -0.168 115.538 115.700 0.010 0.000 2.645 88 S HA 0.158 4.628 4.470 0.000 0.000 0.266 88 S C 0.465 175.071 174.600 0.009 0.000 1.258 88 S CA -0.701 57.504 58.200 0.008 0.000 0.990 88 S CB 1.478 64.681 63.200 0.005 0.000 0.967 88 S HN 0.594 nan 8.310 nan 0.000 0.556 89 D N 1.152 121.556 120.400 0.007 0.000 2.149 89 D HA -0.083 4.557 4.640 0.000 0.000 0.198 89 D C 1.283 177.587 176.300 0.008 0.000 0.990 89 D CA 1.716 55.720 54.000 0.007 0.000 0.839 89 D CB -0.465 40.338 40.800 0.005 0.000 0.948 89 D HN 0.691 nan 8.370 nan 0.000 0.460 90 D N 0.500 120.903 120.400 0.006 0.000 2.097 90 D HA -0.134 4.506 4.640 0.000 0.000 0.195 90 D C 1.563 177.868 176.300 0.008 0.000 0.989 90 D CA 0.926 54.929 54.000 0.006 0.000 0.827 90 D CB -0.453 40.348 40.800 0.002 0.000 0.966 90 D HN 0.161 nan 8.370 nan 0.000 0.456 91 D N 0.274 120.680 120.400 0.008 0.000 2.104 91 D HA -0.108 4.532 4.640 0.000 0.000 0.194 91 D C 2.271 178.584 176.300 0.023 0.000 0.994 91 D CA 0.550 54.556 54.000 0.012 0.000 0.830 91 D CB -0.359 40.448 40.800 0.012 0.000 0.959 91 D HN 0.262 nan 8.370 nan 0.000 0.452 92 I N 1.192 121.776 120.570 0.022 0.000 2.208 92 I HA -0.275 3.895 4.170 0.000 0.000 0.245 92 I C 2.494 178.630 176.117 0.031 0.000 1.097 92 I CA 1.211 62.527 61.300 0.027 0.000 1.363 92 I CB -0.235 37.774 38.000 0.015 0.000 1.051 92 I HN -0.073 nan 8.210 nan 0.000 0.413 93 A N 0.775 123.609 122.820 0.023 0.000 1.933 93 A HA -0.203 4.117 4.320 0.000 0.000 0.218 93 A C 2.076 179.680 177.584 0.035 0.000 1.175 93 A CA 1.873 53.925 52.037 0.025 0.000 0.628 93 A CB -0.622 18.388 19.000 0.017 0.000 0.814 93 A HN 0.411 nan 8.150 nan 0.000 0.444 94 N N 0.057 118.774 118.700 0.029 0.000 2.188 94 N HA -0.057 4.683 4.740 0.000 0.000 0.184 94 N C 1.655 177.196 175.510 0.051 0.000 1.018 94 N CA 1.153 54.219 53.050 0.027 0.000 0.858 94 N CB -0.457 38.032 38.487 0.003 0.000 0.989 94 N HN 0.502 nan 8.380 nan 0.000 0.426 95 L N 0.666 121.932 121.223 0.071 0.000 2.017 95 L HA -0.110 4.230 4.340 0.000 0.000 0.208 95 L C 2.405 179.406 176.870 0.219 0.000 1.073 95 L CA 1.133 56.057 54.840 0.139 0.000 0.745 95 L CB -0.506 41.649 42.059 0.161 0.000 0.894 95 L HN 0.102 nan 8.230 nan 0.000 0.432 96 A N 0.058 122.968 122.820 0.149 0.000 1.892 96 A HA -0.260 4.060 4.320 0.000 0.000 0.218 96 A C 2.514 180.166 177.584 0.112 0.000 1.188 96 A CA 2.035 54.149 52.037 0.128 0.000 0.631 96 A CB -0.846 18.191 19.000 0.062 0.000 0.822 96 A HN 0.434 nan 8.150 nan 0.000 0.447 97 A N -1.415 121.456 122.820 0.085 0.000 1.902 97 A HA -0.111 4.209 4.320 0.000 0.000 0.217 97 A C 2.154 179.781 177.584 0.072 0.000 1.181 97 A CA 1.838 53.914 52.037 0.066 0.000 0.623 97 A CB -0.881 18.150 19.000 0.052 0.000 0.818 97 A HN 0.792 nan 8.150 nan 0.000 0.443 98 Y N -0.536 119.719 120.300 -0.075 0.000 2.049 98 Y HA -0.282 4.268 4.550 0.000 0.000 0.277 98 Y C 2.208 178.021 175.900 -0.145 0.000 1.143 98 Y CA 1.858 59.853 58.100 -0.175 0.000 1.115 98 Y CB -1.038 37.208 38.460 -0.356 0.000 0.975 98 Y HN 0.365 nan 8.280 nan 0.000 0.487 99 Y N 0.606 120.734 120.300 -0.287 0.000 2.145 99 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 99 Y C 3.101 178.867 175.900 -0.223 0.000 1.145 99 Y CA 1.978 59.850 58.100 -0.380 0.000 1.148 99 Y CB -1.286 37.066 38.460 -0.182 0.000 0.981 99 Y HN 0.315 nan 8.280 nan 0.000 0.507 100 S N -0.715 115.010 115.700 0.043 0.000 2.500 100 S HA -0.170 4.300 4.470 0.000 0.000 0.239 100 S C 1.935 176.526 174.600 -0.015 0.000 0.989 100 S CA 1.085 59.298 58.200 0.021 0.000 0.951 100 S CB -0.818 62.404 63.200 0.037 0.000 0.759 100 S HN 0.505 nan 8.310 nan 0.000 0.523 101 S N 0.072 115.736 115.700 -0.060 0.000 2.458 101 S HA 0.343 4.813 4.470 0.000 0.000 0.223 101 S C 0.576 175.145 174.600 -0.052 0.000 1.019 101 S CA -0.401 57.771 58.200 -0.047 0.000 0.937 101 S CB -0.414 62.768 63.200 -0.030 0.000 0.788 101 S HN 0.547 nan 8.310 nan 0.000 0.511 102 L N 0.000 121.169 121.223 -0.090 0.000 0.000 102 L HA 0.000 4.340 4.340 0.000 0.000 0.000 102 L CA 0.000 54.805 54.840 -0.058 0.000 0.000 102 L CB 0.000 42.017 42.059 -0.070 0.000 0.000 102 L HN 0.000 nan 8.230 nan 0.000 0.000