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_W 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 0.000 174.914 174.900 0.023 0.000 0.946 22 G CA 0.000 45.114 45.100 0.023 0.000 0.502 23 D N -0.210 120.202 120.400 0.021 0.000 2.462 23 D HA 0.613 5.253 4.640 -0.000 0.000 0.245 23 D C 1.142 177.455 176.300 0.021 0.000 1.122 23 D CA 0.265 54.274 54.000 0.015 0.000 0.864 23 D CB 1.350 42.152 40.800 0.004 0.000 1.098 23 D HN 0.588 nan 8.370 nan 0.000 0.541 24 A N 3.794 126.638 122.820 0.039 0.000 1.908 24 A HA -0.041 4.278 4.320 -0.000 0.000 0.218 24 A C 2.104 179.704 177.584 0.026 0.000 1.181 24 A CA 1.989 54.072 52.037 0.077 0.000 0.627 24 A CB -0.644 18.414 19.000 0.098 0.000 0.818 24 A HN 0.646 nan 8.150 nan 0.000 0.445 25 A N -0.202 122.616 122.820 -0.003 0.000 1.902 25 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 25 A C 2.524 180.052 177.584 -0.093 0.000 1.181 25 A CA 2.193 54.202 52.037 -0.047 0.000 0.623 25 A CB -1.059 17.925 19.000 -0.028 0.000 0.818 25 A HN 1.100 nan 8.150 nan 0.000 0.443 26 A N -0.468 122.313 122.820 -0.064 0.000 1.902 26 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 26 A C 2.437 179.954 177.584 -0.112 0.000 1.181 26 A CA 2.007 54.002 52.037 -0.070 0.000 0.623 26 A CB -1.445 17.534 19.000 -0.036 0.000 0.818 26 A HN 0.757 nan 8.150 nan 0.000 0.443 27 G N -0.888 107.849 108.800 -0.105 0.000 2.418 27 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 27 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 27 G C 1.631 176.260 174.900 -0.452 0.000 1.158 27 G CA 1.160 46.175 45.100 -0.142 0.000 0.771 27 G HN 0.654 nan 8.290 nan 0.000 0.545 28 Q N 0.207 119.578 119.800 -0.715 0.000 2.124 28 Q HA 0.020 4.360 4.340 -0.000 0.000 0.202 28 Q C 2.690 178.362 176.000 -0.547 0.000 0.977 28 Q CA 1.539 56.644 55.803 -1.163 0.000 0.850 28 Q CB -0.340 27.895 28.738 -0.837 0.000 0.901 28 Q HN 0.401 nan 8.270 nan 0.000 0.429 29 A N 0.445 123.077 122.820 -0.313 0.000 2.070 29 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 29 A C 1.720 179.218 177.584 -0.143 0.000 1.159 29 A CA 1.164 53.091 52.037 -0.182 0.000 0.656 29 A CB -0.079 18.850 19.000 -0.118 0.000 0.800 29 A HN 0.193 nan 8.150 nan 0.000 0.453 30 K N -0.917 119.391 120.400 -0.153 0.000 2.358 30 K HA 0.307 4.626 4.320 -0.000 0.000 0.197 30 K C 1.511 178.076 176.600 -0.058 0.000 1.025 30 K CA 0.704 56.942 56.287 -0.081 0.000 1.104 30 K CB 0.334 32.803 32.500 -0.050 0.000 0.855 30 K HN 0.387 nan 8.250 nan 0.000 0.531 31 A N 1.031 123.775 122.820 -0.127 0.000 2.208 31 A HA 0.135 4.454 4.320 -0.000 0.000 0.209 31 A C 2.167 179.783 177.584 0.053 0.000 1.161 31 A CA 1.055 53.080 52.037 -0.021 0.000 0.782 31 A CB -0.208 18.692 19.000 -0.166 0.000 0.816 31 A HN 0.209 nan 8.150 nan 0.000 0.477 32 A N -0.390 122.432 122.820 0.004 0.000 1.917 32 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 32 A C 2.243 179.867 177.584 0.067 0.000 1.182 32 A CA 1.893 53.950 52.037 0.035 0.000 0.633 32 A CB -0.953 18.052 19.000 0.008 0.000 0.819 32 A HN 0.747 nan 8.150 nan 0.000 0.448 33 V N -0.445 119.507 119.914 0.062 0.000 2.515 33 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 33 V C 2.448 178.607 176.094 0.108 0.000 1.058 33 V CA 2.296 64.637 62.300 0.067 0.000 1.064 33 V CB -0.779 31.073 31.823 0.048 0.000 0.675 33 V HN 0.735 nan 8.190 nan 0.000 0.461 34 C N 0.561 119.957 119.300 0.159 0.000 2.429 34 C HA -0.052 4.408 4.460 -0.000 0.000 0.277 34 C C 3.038 178.186 174.990 0.263 0.000 1.262 34 C CA 0.719 59.886 59.018 0.247 0.000 1.733 34 C CB -1.752 26.182 27.740 0.324 0.000 2.010 34 C HN 0.677 nan 8.230 nan 0.000 0.483 35 A N 0.886 123.847 122.820 0.234 0.000 2.032 35 A HA 0.014 4.334 4.320 -0.000 0.000 0.221 35 A C 2.344 180.007 177.584 0.131 0.000 1.165 35 A CA 2.034 54.191 52.037 0.200 0.000 0.645 35 A CB -0.737 18.360 19.000 0.162 0.000 0.807 35 A HN 0.637 nan 8.150 nan 0.000 0.453 36 A N -1.783 121.098 122.820 0.101 0.000 1.972 36 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 36 A C 2.106 179.717 177.584 0.045 0.000 1.169 36 A CA 1.793 53.866 52.037 0.059 0.000 0.635 36 A CB -0.717 18.312 19.000 0.048 0.000 0.810 36 A HN 0.614 nan 8.150 nan 0.000 0.446 37 C N -3.067 116.262 119.300 0.050 0.000 2.800 37 C HA 0.254 4.714 4.460 -0.000 0.000 0.379 37 C C 1.919 176.885 174.990 -0.040 0.000 1.304 37 C CA 0.060 59.089 59.018 0.019 0.000 1.960 37 C CB -0.712 26.991 27.740 -0.063 0.000 2.599 37 C HN 0.672 nan 8.230 nan 0.000 0.578 38 H N 0.803 119.931 119.070 0.098 0.000 2.551 38 H HA 0.313 4.869 4.556 -0.000 0.000 0.271 38 H C 1.324 176.692 175.328 0.067 0.000 0.984 38 H CA 1.198 57.279 56.048 0.056 0.000 1.164 38 H CB 0.138 29.865 29.762 -0.058 0.000 1.437 38 H HN 0.568 nan 8.280 nan 0.000 0.550 39 G N 0.692 109.589 108.800 0.162 0.000 2.730 39 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.686 39 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.686 39 G C -0.235 174.759 174.900 0.157 0.000 1.343 39 G CA -0.506 44.669 45.100 0.124 0.000 0.826 39 G HN 0.500 nan 8.290 nan 0.000 0.582 40 A N 0.507 123.399 122.820 0.120 0.000 2.520 40 A HA 0.506 4.826 4.320 -0.000 0.000 0.245 40 A C 1.258 178.934 177.584 0.153 0.000 1.072 40 A CA 1.475 53.590 52.037 0.130 0.000 0.761 40 A CB -0.083 18.970 19.000 0.088 0.000 1.004 40 A HN 1.930 nan 8.150 nan 0.000 0.499 41 D N 0.777 121.297 120.400 0.200 0.000 2.983 41 D HA -0.208 4.432 4.640 -0.000 0.000 0.225 41 D C 1.018 177.447 176.300 0.215 0.000 1.174 41 D CA 2.835 56.941 54.000 0.177 0.000 0.831 41 D CB -1.486 39.370 40.800 0.094 0.000 1.104 41 D HN 1.990 nan 8.370 nan 0.000 0.421 42 G N -0.539 108.439 108.800 0.297 0.000 2.148 42 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.254 42 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.254 42 G C -0.026 174.937 174.900 0.104 0.000 0.981 42 G CA 0.188 45.402 45.100 0.191 0.000 0.670 42 G HN 0.432 nan 8.290 nan 0.000 0.528 43 N N 1.271 120.035 118.700 0.107 0.000 2.500 43 N HA 0.539 5.279 4.740 -0.000 0.000 0.236 43 N C 0.504 176.062 175.510 0.081 0.000 1.022 43 N CA 0.611 53.707 53.050 0.076 0.000 0.935 43 N CB 1.447 39.969 38.487 0.059 0.000 1.147 43 N HN 0.623 nan 8.380 nan 0.000 0.512 44 A N 1.307 124.180 122.820 0.088 0.000 2.371 44 A HA 0.368 4.688 4.320 -0.000 0.000 0.257 44 A C 1.268 178.874 177.584 0.036 0.000 1.089 44 A CA -0.127 51.960 52.037 0.084 0.000 0.794 44 A CB 0.358 19.435 19.000 0.129 0.000 1.029 44 A HN 0.662 nan 8.150 nan 0.000 0.488 45 T N -0.585 113.965 114.554 -0.007 0.000 2.964 45 T HA 0.250 4.600 4.350 -0.000 0.000 0.250 45 T C 0.519 175.156 174.700 -0.104 0.000 0.982 45 T CA 0.023 62.100 62.100 -0.039 0.000 0.959 45 T CB -0.544 68.304 68.868 -0.034 0.000 1.141 45 T HN 0.422 nan 8.240 nan 0.000 0.494 46 I N 4.791 125.236 120.570 -0.209 0.000 2.668 46 I HA 0.188 4.357 4.170 -0.000 0.000 0.285 46 I C -1.999 173.926 176.117 -0.319 0.000 1.168 46 I CA -1.878 59.179 61.300 -0.404 0.000 1.424 46 I CB 0.303 37.757 38.000 -0.911 0.000 1.377 46 I HN 0.151 nan 8.210 nan 0.000 0.560 47 P HA 0.025 nan 4.420 nan 0.000 0.265 47 P C 0.790 178.094 177.300 0.006 0.000 1.193 47 P CA 0.458 63.512 63.100 -0.076 0.000 0.765 47 P CB 0.875 32.542 31.700 -0.055 0.000 0.823 48 G N 1.242 110.094 108.800 0.086 0.000 2.225 48 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 48 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 48 G C -0.223 174.855 174.900 0.298 0.000 0.988 48 G CA -0.164 45.040 45.100 0.173 0.000 0.625 48 G HN 0.445 nan 8.290 nan 0.000 0.527 49 Y N 2.211 122.496 120.300 -0.026 0.000 2.301 49 Y HA 0.554 5.104 4.550 0.000 0.000 0.325 49 Y C -1.460 174.442 175.900 0.003 0.000 1.203 49 Y CA -2.673 55.399 58.100 -0.046 0.000 1.255 49 Y CB 0.899 39.289 38.460 -0.117 0.000 1.232 49 Y HN 0.049 nan 8.280 nan 0.000 0.501 50 P HA 0.236 nan 4.420 nan 0.000 0.286 50 P C -1.127 176.286 177.300 0.187 0.000 1.261 50 P CA -0.618 62.574 63.100 0.154 0.000 0.821 50 P CB 1.194 32.978 31.700 0.140 0.000 1.013 51 N N 0.941 119.707 118.700 0.110 0.000 2.453 51 N HA 0.125 4.865 4.740 -0.000 0.000 0.253 51 N C 0.881 176.393 175.510 0.005 0.000 1.252 51 N CA -0.390 52.703 53.050 0.072 0.000 0.917 51 N CB 0.679 39.193 38.487 0.045 0.000 1.117 51 N HN 0.385 nan 8.380 nan 0.000 0.442 52 L N 0.467 121.636 121.223 -0.090 0.000 2.672 52 L HA 0.158 4.498 4.340 -0.000 0.000 0.236 52 L C 0.741 177.564 176.870 -0.077 0.000 1.092 52 L CA -0.030 54.672 54.840 -0.230 0.000 0.887 52 L CB 0.065 41.670 42.059 -0.757 0.000 1.168 52 L HN 0.511 nan 8.230 nan 0.000 0.502 53 K N 1.463 121.864 120.400 0.003 0.000 2.453 53 K HA 0.099 4.419 4.320 -0.000 0.000 0.280 53 K C 1.095 177.707 176.600 0.020 0.000 1.045 53 K CA 1.013 57.328 56.287 0.046 0.000 1.059 53 K CB 0.188 32.712 32.500 0.041 0.000 0.901 53 K HN 0.255 nan 8.250 nan 0.000 0.475 54 G N 2.474 111.283 108.800 0.016 0.000 2.162 54 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 54 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 54 G C 0.023 174.933 174.900 0.016 0.000 0.976 54 G CA 0.583 45.686 45.100 0.005 0.000 0.655 54 G HN 0.666 nan 8.290 nan 0.000 0.533 55 Q N 0.988 120.807 119.800 0.032 0.000 2.432 55 Q HA 0.298 4.638 4.340 -0.000 0.000 0.264 55 Q C 0.814 176.855 176.000 0.069 0.000 1.035 55 Q CA -0.183 55.648 55.803 0.046 0.000 0.908 55 Q CB 0.311 29.099 28.738 0.084 0.000 1.280 55 Q HN 0.424 nan 8.270 nan 0.000 0.455 56 N N 2.243 120.984 118.700 0.069 0.000 2.357 56 N HA -0.152 4.588 4.740 -0.000 0.000 0.257 56 N C 0.404 175.992 175.510 0.130 0.000 1.250 56 N CA 0.567 53.668 53.050 0.085 0.000 0.862 56 N CB 0.563 39.092 38.487 0.069 0.000 1.066 56 N HN 0.852 nan 8.380 nan 0.000 0.468 57 E N 3.036 123.289 120.200 0.089 0.000 2.051 57 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 57 E C 1.311 177.959 176.600 0.081 0.000 0.991 57 E CA 1.192 57.641 56.400 0.081 0.000 0.799 57 E CB 0.128 29.862 29.700 0.057 0.000 0.748 57 E HN 0.698 nan 8.360 nan 0.000 0.449 58 Q N -0.860 118.990 119.800 0.083 0.000 2.167 58 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 58 Q C 1.859 177.908 176.000 0.082 0.000 0.970 58 Q CA 1.272 57.116 55.803 0.068 0.000 0.855 58 Q CB -0.132 28.643 28.738 0.063 0.000 0.911 58 Q HN 0.416 nan 8.270 nan 0.000 0.438 59 Y N 0.987 121.292 120.300 0.009 0.000 2.200 59 Y HA -0.189 4.361 4.550 -0.000 0.000 0.290 59 Y C 1.809 177.717 175.900 0.013 0.000 1.137 59 Y CA 1.209 59.313 58.100 0.006 0.000 1.163 59 Y CB -0.143 38.318 38.460 0.002 0.000 0.988 59 Y HN -0.003 nan 8.280 nan 0.000 0.518 60 I N -1.006 119.570 120.570 0.011 0.000 2.163 60 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 60 I C 2.243 178.298 176.117 -0.103 0.000 1.085 60 I CA 1.473 62.734 61.300 -0.065 0.000 1.347 60 I CB -0.630 37.397 38.000 0.045 0.000 1.044 60 I HN 0.077 nan 8.210 nan 0.000 0.408 61 V N 0.906 120.790 119.914 -0.049 0.000 2.287 61 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 61 V C 2.635 178.680 176.094 -0.083 0.000 1.053 61 V CA 2.363 64.639 62.300 -0.040 0.000 1.027 61 V CB -0.983 30.835 31.823 -0.008 0.000 0.646 61 V HN 0.624 nan 8.190 nan 0.000 0.447 62 S N 1.043 116.666 115.700 -0.129 0.000 2.383 62 S HA -0.195 4.275 4.470 -0.000 0.000 0.227 62 S C 2.131 176.606 174.600 -0.209 0.000 1.026 62 S CA 1.592 59.706 58.200 -0.143 0.000 0.981 62 S CB -0.669 62.459 63.200 -0.121 0.000 0.818 62 S HN 0.743 nan 8.310 nan 0.000 0.472 63 S N 2.597 118.088 115.700 -0.349 0.000 2.357 63 S HA 0.051 4.521 4.470 -0.000 0.000 0.221 63 S C 1.930 176.494 174.600 -0.060 0.000 1.031 63 S CA 0.857 58.851 58.200 -0.345 0.000 0.982 63 S CB -1.042 61.808 63.200 -0.584 0.000 0.853 63 S HN 0.528 nan 8.310 nan 0.000 0.458 64 I N 2.151 122.723 120.570 0.003 0.000 2.151 64 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 64 I C 2.687 178.852 176.117 0.080 0.000 1.080 64 I CA 1.703 63.069 61.300 0.109 0.000 1.339 64 I CB -0.405 37.615 38.000 0.033 0.000 1.039 64 I HN 0.313 nan 8.210 nan 0.000 0.409 65 K N 0.780 121.179 120.400 -0.002 0.000 2.147 65 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 65 K C 2.196 178.770 176.600 -0.044 0.000 1.049 65 K CA 1.379 57.657 56.287 -0.015 0.000 0.936 65 K CB -0.236 32.246 32.500 -0.029 0.000 0.722 65 K HN 0.358 nan 8.250 nan 0.000 0.446 66 A N 0.379 123.131 122.820 -0.113 0.000 1.968 66 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 66 A C 1.702 179.161 177.584 -0.208 0.000 1.169 66 A CA 1.029 52.953 52.037 -0.190 0.000 0.638 66 A CB -0.533 18.291 19.000 -0.292 0.000 0.812 66 A HN 0.240 nan 8.150 nan 0.000 0.446 67 Y N 0.024 120.292 120.300 -0.053 0.000 2.200 67 Y HA -0.156 4.394 4.550 -0.000 0.000 0.290 67 Y C 2.385 178.266 175.900 -0.030 0.000 1.137 67 Y CA 1.792 59.868 58.100 -0.040 0.000 1.163 67 Y CB -0.271 38.164 38.460 -0.042 0.000 0.988 67 Y HN 0.305 nan 8.280 nan 0.000 0.518 68 K N 0.283 120.754 120.400 0.117 0.000 2.063 68 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 68 K C 1.060 177.679 176.600 0.032 0.000 1.048 68 K CA 1.748 58.073 56.287 0.063 0.000 0.928 68 K CB -0.086 32.439 32.500 0.040 0.000 0.713 68 K HN 0.238 nan 8.250 nan 0.000 0.442 69 N N 0.913 119.618 118.700 0.007 0.000 2.322 69 N HA 0.009 4.749 4.740 -0.000 0.000 0.194 69 N C -0.723 174.778 175.510 -0.015 0.000 1.126 69 N CA 0.410 53.455 53.050 -0.008 0.000 0.845 69 N CB 0.622 39.097 38.487 -0.019 0.000 0.976 69 N HN 0.196 nan 8.380 nan 0.000 0.475 70 K N -0.029 120.365 120.400 -0.010 0.000 3.160 70 K HA -0.206 4.114 4.320 -0.000 0.000 0.280 70 K C 0.215 176.786 176.600 -0.048 0.000 1.154 70 K CA 0.719 56.998 56.287 -0.014 0.000 0.822 70 K CB -1.678 30.823 32.500 0.001 0.000 1.239 70 K HN 0.347 nan 8.250 nan 0.000 0.489 71 E N 0.633 120.782 120.200 -0.086 0.000 2.427 71 E HA -0.021 4.328 4.350 -0.000 0.000 0.196 71 E C 0.125 176.638 176.600 -0.145 0.000 1.028 71 E CA 0.400 56.740 56.400 -0.101 0.000 0.864 71 E CB 0.192 29.829 29.700 -0.106 0.000 0.813 71 E HN 0.280 nan 8.360 nan 0.000 0.514 72 R N 0.654 121.022 120.500 -0.220 0.000 2.343 72 R HA 0.415 4.755 4.340 -0.000 0.000 0.320 72 R C -0.711 175.541 176.300 -0.079 0.000 0.956 72 R CA -0.194 55.768 56.100 -0.229 0.000 0.836 72 R CB 1.969 31.922 30.300 -0.577 0.000 1.151 72 R HN -0.124 nan 8.270 nan 0.000 0.450 73 S N 0.388 116.070 115.700 -0.030 0.000 2.667 73 S HA 0.908 5.378 4.470 -0.000 0.000 0.292 73 S C -0.358 174.254 174.600 0.021 0.000 1.126 73 S CA -0.219 57.986 58.200 0.008 0.000 0.881 73 S CB 2.266 65.464 63.200 -0.003 0.000 1.132 73 S HN 0.923 nan 8.310 nan 0.000 0.492 74 G N -0.022 108.792 108.800 0.024 0.000 2.612 74 G HA2 0.210 4.170 3.960 -0.000 0.000 0.686 74 G HA3 0.210 4.170 3.960 -0.000 0.000 0.686 74 G C 0.717 175.633 174.900 0.025 0.000 1.274 74 G CA 0.007 45.120 45.100 0.022 0.000 0.849 74 G HN 1.221 nan 8.290 nan 0.000 0.595 75 G N -0.463 108.349 108.800 0.020 0.000 2.624 75 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.221 75 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.221 75 G C 1.936 176.845 174.900 0.016 0.000 1.169 75 G CA 1.938 47.049 45.100 0.018 0.000 0.771 75 G HN 1.091 nan 8.290 nan 0.000 0.598 76 L N 0.429 121.664 121.223 0.019 0.000 2.027 76 L HA 0.030 4.370 4.340 -0.000 0.000 0.206 76 L C 3.421 180.288 176.870 -0.005 0.000 1.074 76 L CA 1.100 55.942 54.840 0.004 0.000 0.745 76 L CB -0.627 41.442 42.059 0.017 0.000 0.898 76 L HN 0.296 nan 8.230 nan 0.000 0.433 77 A N 0.265 123.121 122.820 0.060 0.000 1.972 77 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 77 A C 2.547 180.182 177.584 0.086 0.000 1.169 77 A CA 1.496 53.630 52.037 0.161 0.000 0.635 77 A CB -0.680 18.449 19.000 0.215 0.000 0.810 77 A HN 0.396 nan 8.150 nan 0.000 0.446 78 A N -0.450 122.394 122.820 0.041 0.000 2.032 78 A HA -0.073 4.247 4.320 -0.000 0.000 0.221 78 A C 2.083 179.651 177.584 -0.026 0.000 1.165 78 A CA 1.826 53.874 52.037 0.018 0.000 0.645 78 A CB -0.829 18.179 19.000 0.014 0.000 0.807 78 A HN 0.436 nan 8.150 nan 0.000 0.453 79 V N -1.228 118.643 119.914 -0.071 0.000 2.759 79 V HA -0.178 3.941 4.120 -0.000 0.000 0.256 79 V C 2.280 178.271 176.094 -0.172 0.000 1.080 79 V CA 2.117 64.348 62.300 -0.115 0.000 1.101 79 V CB -0.374 31.346 31.823 -0.172 0.000 0.698 79 V HN 0.715 nan 8.190 nan 0.000 0.477 80 M N -1.080 118.382 119.600 -0.229 0.000 2.421 80 M HA 0.133 4.613 4.480 -0.000 0.000 0.258 80 M C 1.823 177.993 176.300 -0.217 0.000 1.122 80 M CA 1.205 56.300 55.300 -0.343 0.000 1.078 80 M CB 0.020 32.152 32.600 -0.780 0.000 1.380 80 M HN 0.212 nan 8.290 nan 0.000 0.499 81 Q N -0.037 119.722 119.800 -0.067 0.000 2.084 81 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 81 Q C 2.068 178.076 176.000 0.014 0.000 0.978 81 Q CA 1.800 57.626 55.803 0.040 0.000 0.844 81 Q CB -0.350 28.433 28.738 0.074 0.000 0.898 81 Q HN 0.670 nan 8.270 nan 0.000 0.426 82 A N 0.856 123.672 122.820 -0.006 0.000 1.898 82 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 82 A C 2.073 179.654 177.584 -0.005 0.000 1.181 82 A CA 1.049 53.085 52.037 -0.002 0.000 0.620 82 A CB -0.330 18.668 19.000 -0.003 0.000 0.819 82 A HN 0.226 nan 8.150 nan 0.000 0.442 83 Q N -0.299 119.488 119.800 -0.022 0.000 2.112 83 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 83 Q C 2.406 178.404 176.000 -0.004 0.000 0.987 83 Q CA 1.814 57.608 55.803 -0.015 0.000 0.858 83 Q CB -0.764 27.957 28.738 -0.028 0.000 0.905 83 Q HN 0.671 nan 8.270 nan 0.000 0.420 84 A N 1.030 123.846 122.820 -0.006 0.000 1.930 84 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 84 A C 2.236 179.836 177.584 0.027 0.000 1.175 84 A CA 1.717 53.767 52.037 0.021 0.000 0.627 84 A CB -0.378 18.664 19.000 0.069 0.000 0.815 84 A HN 0.439 nan 8.150 nan 0.000 0.443 85 S N 0.127 115.841 115.700 0.023 0.000 2.561 85 S HA 0.116 4.586 4.470 -0.000 0.000 0.225 85 S C 1.350 175.959 174.600 0.014 0.000 0.977 85 S CA 0.629 58.841 58.200 0.020 0.000 0.926 85 S CB -0.393 62.818 63.200 0.019 0.000 0.769 85 S HN 0.493 nan 8.310 nan 0.000 0.533 86 L N 0.454 121.685 121.223 0.013 0.000 2.478 86 L HA 0.250 4.590 4.340 -0.000 0.000 0.223 86 L C 0.341 177.219 176.870 0.013 0.000 1.140 86 L CA 0.433 55.280 54.840 0.012 0.000 0.842 86 L CB -0.453 41.613 42.059 0.011 0.000 0.953 86 L HN 0.286 nan 8.230 nan 0.000 0.452 87 L N 0.167 121.399 121.223 0.016 0.000 2.295 87 L HA 0.284 4.624 4.340 -0.000 0.000 0.285 87 L C 0.699 177.578 176.870 0.015 0.000 1.035 87 L CA -0.393 54.457 54.840 0.017 0.000 0.806 87 L CB 1.697 43.770 42.059 0.023 0.000 1.214 87 L HN 0.079 nan 8.230 nan 0.000 0.426 88 S N 0.301 116.008 115.700 0.012 0.000 2.645 88 S HA 0.137 4.607 4.470 -0.000 0.000 0.266 88 S C 0.576 175.183 174.600 0.011 0.000 1.258 88 S CA -0.687 57.519 58.200 0.010 0.000 0.990 88 S CB 1.291 64.495 63.200 0.007 0.000 0.967 88 S HN 0.594 nan 8.310 nan 0.000 0.556 89 D N 1.026 121.431 120.400 0.009 0.000 2.104 89 D HA -0.105 4.535 4.640 -0.000 0.000 0.194 89 D C 1.393 177.700 176.300 0.011 0.000 0.994 89 D CA 1.589 55.594 54.000 0.009 0.000 0.830 89 D CB -0.508 40.295 40.800 0.006 0.000 0.959 89 D HN 0.621 nan 8.370 nan 0.000 0.452 90 D N 0.716 121.122 120.400 0.010 0.000 2.104 90 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 90 D C 1.588 177.896 176.300 0.013 0.000 0.994 90 D CA 0.899 54.905 54.000 0.010 0.000 0.830 90 D CB -0.343 40.461 40.800 0.006 0.000 0.959 90 D HN 0.194 nan 8.370 nan 0.000 0.452 91 D N 0.328 120.736 120.400 0.013 0.000 2.104 91 D HA -0.109 4.531 4.640 -0.000 0.000 0.194 91 D C 2.336 178.655 176.300 0.032 0.000 0.994 91 D CA 0.468 54.479 54.000 0.018 0.000 0.830 91 D CB -0.309 40.501 40.800 0.017 0.000 0.959 91 D HN 0.279 nan 8.370 nan 0.000 0.452 92 I N 1.140 121.728 120.570 0.031 0.000 2.179 92 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 92 I C 2.513 178.656 176.117 0.044 0.000 1.088 92 I CA 1.090 62.413 61.300 0.038 0.000 1.357 92 I CB -0.235 37.779 38.000 0.024 0.000 1.051 92 I HN -0.075 nan 8.210 nan 0.000 0.409 93 A N 0.951 123.791 122.820 0.033 0.000 1.908 93 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 93 A C 2.021 179.633 177.584 0.046 0.000 1.181 93 A CA 2.370 54.428 52.037 0.035 0.000 0.627 93 A CB -1.082 17.932 19.000 0.024 0.000 0.818 93 A HN 0.532 nan 8.150 nan 0.000 0.445 94 N N -0.258 118.467 118.700 0.042 0.000 2.106 94 N HA -0.039 4.701 4.740 -0.000 0.000 0.188 94 N C 1.641 177.196 175.510 0.075 0.000 1.029 94 N CA 1.212 54.287 53.050 0.041 0.000 0.848 94 N CB -0.291 38.205 38.487 0.015 0.000 1.007 94 N HN 0.405 nan 8.380 nan 0.000 0.423 95 L N 0.938 122.218 121.223 0.094 0.000 2.042 95 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 95 L C 2.564 179.582 176.870 0.246 0.000 1.076 95 L CA 1.090 56.041 54.840 0.185 0.000 0.749 95 L CB -0.540 41.640 42.059 0.203 0.000 0.893 95 L HN 0.237 nan 8.230 nan 0.000 0.432 96 A N -0.139 122.779 122.820 0.163 0.000 1.902 96 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 96 A C 2.538 180.191 177.584 0.116 0.000 1.181 96 A CA 1.676 53.798 52.037 0.142 0.000 0.623 96 A CB -0.719 18.330 19.000 0.083 0.000 0.818 96 A HN 0.403 nan 8.150 nan 0.000 0.443 97 A N -1.328 121.548 122.820 0.093 0.000 1.933 97 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 97 A C 2.132 179.759 177.584 0.073 0.000 1.175 97 A CA 1.746 53.825 52.037 0.071 0.000 0.628 97 A CB -0.769 18.267 19.000 0.060 0.000 0.814 97 A HN 0.771 nan 8.150 nan 0.000 0.444 98 Y N -0.854 119.410 120.300 -0.061 0.000 2.092 98 Y HA -0.221 4.329 4.550 -0.000 0.000 0.282 98 Y C 2.193 177.990 175.900 -0.172 0.000 1.126 98 Y CA 1.785 59.786 58.100 -0.166 0.000 1.111 98 Y CB -0.905 37.379 38.460 -0.295 0.000 0.987 98 Y HN 0.324 nan 8.280 nan 0.000 0.489 99 Y N 0.762 120.901 120.300 -0.269 0.000 2.165 99 Y HA -0.245 4.304 4.550 -0.000 0.000 0.286 99 Y C 3.081 178.852 175.900 -0.214 0.000 1.155 99 Y CA 1.994 59.884 58.100 -0.350 0.000 1.164 99 Y CB -1.125 37.244 38.460 -0.151 0.000 0.978 99 Y HN 0.352 nan 8.280 nan 0.000 0.513 100 S N -1.101 114.619 115.700 0.034 0.000 2.447 100 S HA -0.133 4.337 4.470 -0.000 0.000 0.233 100 S C 1.878 176.465 174.600 -0.023 0.000 1.006 100 S CA 0.947 59.161 58.200 0.024 0.000 0.957 100 S CB -0.743 62.485 63.200 0.048 0.000 0.773 100 S HN 0.450 nan 8.310 nan 0.000 0.507 101 S N 0.656 116.313 115.700 -0.070 0.000 2.548 101 S HA 0.356 4.826 4.470 -0.000 0.000 0.215 101 S C 0.715 175.262 174.600 -0.088 0.000 0.976 101 S CA -0.617 57.546 58.200 -0.061 0.000 0.908 101 S CB -0.589 62.588 63.200 -0.038 0.000 0.781 101 S HN 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