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_S 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 3.959 3.960 -0.001 0.000 0.244 22 G C 0.000 174.915 174.900 0.025 0.000 0.946 22 G CA 0.000 45.115 45.100 0.025 0.000 0.502 23 D N 0.064 120.478 120.400 0.023 0.000 2.462 23 D HA 0.589 5.228 4.640 -0.001 0.000 0.245 23 D C 1.129 177.446 176.300 0.027 0.000 1.122 23 D CA 0.213 54.225 54.000 0.020 0.000 0.864 23 D CB 1.391 42.196 40.800 0.008 0.000 1.098 23 D HN 0.569 nan 8.370 nan 0.000 0.541 24 A N 3.783 126.631 122.820 0.047 0.000 1.908 24 A HA -0.010 4.309 4.320 -0.001 0.000 0.218 24 A C 2.104 179.724 177.584 0.060 0.000 1.181 24 A CA 1.874 53.966 52.037 0.092 0.000 0.627 24 A CB -0.655 18.410 19.000 0.108 0.000 0.818 24 A HN 0.670 nan 8.150 nan 0.000 0.445 25 A N -0.309 122.526 122.820 0.024 0.000 1.972 25 A HA 0.186 4.505 4.320 -0.001 0.000 0.219 25 A C 2.448 179.990 177.584 -0.070 0.000 1.169 25 A CA 1.937 53.963 52.037 -0.018 0.000 0.635 25 A CB -0.852 18.142 19.000 -0.010 0.000 0.810 25 A HN 1.032 nan 8.150 nan 0.000 0.446 26 A N -0.538 122.253 122.820 -0.048 0.000 1.930 26 A HA 0.168 4.487 4.320 -0.001 0.000 0.217 26 A C 2.326 179.847 177.584 -0.104 0.000 1.175 26 A CA 1.705 53.705 52.037 -0.062 0.000 0.627 26 A CB -1.181 17.800 19.000 -0.032 0.000 0.815 26 A HN 0.716 nan 8.150 nan 0.000 0.443 27 G N -1.370 107.369 108.800 -0.101 0.000 2.484 27 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.218 27 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.218 27 G C 1.538 176.131 174.900 -0.512 0.000 1.130 27 G CA 0.857 45.860 45.100 -0.161 0.000 0.784 27 G HN 0.471 nan 8.290 nan 0.000 0.543 28 Q N 0.612 120.043 119.800 -0.615 0.000 2.119 28 Q HA 0.021 4.360 4.340 -0.001 0.000 0.201 28 Q C 2.691 178.349 176.000 -0.570 0.000 0.972 28 Q CA 1.479 56.650 55.803 -1.054 0.000 0.847 28 Q CB -0.253 28.169 28.738 -0.527 0.000 0.903 28 Q HN 0.395 nan 8.270 nan 0.000 0.433 29 A N 0.869 123.502 122.820 -0.312 0.000 1.898 29 A HA -0.131 4.188 4.320 -0.001 0.000 0.214 29 A C 2.040 179.525 177.584 -0.164 0.000 1.183 29 A CA 1.666 53.590 52.037 -0.189 0.000 0.622 29 A CB -0.380 18.549 19.000 -0.117 0.000 0.824 29 A HN 0.295 nan 8.150 nan 0.000 0.444 30 K N 0.686 120.991 120.400 -0.158 0.000 2.280 30 K HA 0.081 4.401 4.320 -0.001 0.000 0.202 30 K C 1.532 178.083 176.600 -0.081 0.000 1.047 30 K CA 1.439 57.669 56.287 -0.095 0.000 0.942 30 K CB -0.478 31.985 32.500 -0.061 0.000 0.739 30 K HN 0.290 nan 8.250 nan 0.000 0.457 31 A N 0.105 122.822 122.820 -0.172 0.000 2.206 31 A HA 0.207 4.527 4.320 -0.001 0.000 0.211 31 A C 2.142 179.732 177.584 0.010 0.000 1.158 31 A CA 1.017 53.004 52.037 -0.083 0.000 0.761 31 A CB -0.658 18.131 19.000 -0.351 0.000 0.801 31 A HN 0.413 nan 8.150 nan 0.000 0.473 32 A N 0.258 123.059 122.820 -0.032 0.000 1.940 32 A HA -0.076 4.244 4.320 -0.001 0.000 0.219 32 A C 2.160 179.772 177.584 0.047 0.000 1.176 32 A CA 1.916 53.958 52.037 0.009 0.000 0.631 32 A CB -1.125 17.867 19.000 -0.013 0.000 0.814 32 A HN 1.157 nan 8.150 nan 0.000 0.446 33 V N -3.310 116.631 119.914 0.045 0.000 3.078 33 V HA -0.172 3.948 4.120 -0.001 0.000 0.265 33 V C 1.833 177.980 176.094 0.088 0.000 1.122 33 V CA 1.545 63.877 62.300 0.053 0.000 1.141 33 V CB -1.751 30.095 31.823 0.038 0.000 0.735 33 V HN 0.586 nan 8.190 nan 0.000 0.498 34 C N 0.403 119.791 119.300 0.146 0.000 2.735 34 C HA 0.620 5.079 4.460 -0.001 0.000 0.271 34 C C 2.997 178.121 174.990 0.223 0.000 1.281 34 C CA 0.149 59.302 59.018 0.225 0.000 1.719 34 C CB -0.798 27.149 27.740 0.344 0.000 2.024 34 C HN 0.620 nan 8.230 nan 0.000 0.566 35 A N 1.279 124.208 122.820 0.181 0.000 2.015 35 A HA 0.210 4.529 4.320 -0.001 0.000 0.219 35 A C 2.326 179.972 177.584 0.104 0.000 1.163 35 A CA 1.694 53.833 52.037 0.169 0.000 0.646 35 A CB -0.566 18.515 19.000 0.135 0.000 0.806 35 A HN 0.545 nan 8.150 nan 0.000 0.448 36 A N -1.224 121.635 122.820 0.065 0.000 1.969 36 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 36 A C 2.144 179.731 177.584 0.004 0.000 1.169 36 A CA 1.680 53.733 52.037 0.027 0.000 0.635 36 A CB -0.858 18.152 19.000 0.017 0.000 0.810 36 A HN 0.600 nan 8.150 nan 0.000 0.445 37 C N -2.293 117.008 119.300 0.002 0.000 2.527 37 C HA 0.190 4.649 4.460 -0.001 0.000 0.280 37 C C 1.993 176.926 174.990 -0.096 0.000 1.353 37 C CA 0.361 59.377 59.018 -0.003 0.000 1.749 37 C CB -0.958 26.746 27.740 -0.060 0.000 2.088 37 C HN 0.661 nan 8.230 nan 0.000 0.508 38 H N 0.383 119.523 119.070 0.116 0.000 2.652 38 H HA 0.325 4.880 4.556 -0.001 0.000 0.274 38 H C 1.221 176.597 175.328 0.080 0.000 1.021 38 H CA 1.079 57.167 56.048 0.067 0.000 1.187 38 H CB 0.128 29.868 29.762 -0.036 0.000 1.505 38 H HN 0.536 nan 8.280 nan 0.000 0.530 39 G N 0.243 109.142 108.800 0.166 0.000 2.705 39 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.686 39 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.686 39 G C 0.958 175.962 174.900 0.174 0.000 1.285 39 G CA -0.102 45.081 45.100 0.138 0.000 0.800 39 G HN 0.370 nan 8.290 nan 0.000 0.611 40 A N 0.020 122.917 122.820 0.128 0.000 1.978 40 A HA 0.056 4.375 4.320 -0.001 0.000 0.220 40 A C 1.673 179.357 177.584 0.167 0.000 1.170 40 A CA 2.425 54.541 52.037 0.131 0.000 0.636 40 A CB -0.045 19.006 19.000 0.085 0.000 0.810 40 A HN 0.727 nan 8.150 nan 0.000 0.448 41 D N -2.360 118.133 120.400 0.155 0.000 2.538 41 D HA 0.343 4.982 4.640 -0.001 0.000 0.231 41 D C 1.029 177.444 176.300 0.191 0.000 1.229 41 D CA 0.746 54.838 54.000 0.154 0.000 0.828 41 D CB 0.392 41.244 40.800 0.088 0.000 1.035 41 D HN 0.523 nan 8.370 nan 0.000 0.495 42 G N 1.429 110.394 108.800 0.275 0.000 2.176 42 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.253 42 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.253 42 G C 0.255 175.227 174.900 0.120 0.000 0.979 42 G CA -0.418 44.823 45.100 0.235 0.000 0.641 42 G HN 0.196 nan 8.290 nan 0.000 0.530 43 N N 1.245 120.014 118.700 0.115 0.000 2.437 43 N HA 0.652 5.391 4.740 -0.001 0.000 0.259 43 N C 0.446 176.013 175.510 0.095 0.000 0.983 43 N CA 0.603 53.705 53.050 0.087 0.000 0.937 43 N CB 1.509 40.034 38.487 0.062 0.000 1.122 43 N HN 0.675 nan 8.380 nan 0.000 0.499 44 A N 1.114 123.997 122.820 0.106 0.000 2.351 44 A HA 0.385 4.705 4.320 -0.001 0.000 0.257 44 A C 1.198 178.807 177.584 0.041 0.000 1.087 44 A CA -0.062 52.032 52.037 0.094 0.000 0.798 44 A CB 0.201 19.291 19.000 0.149 0.000 1.033 44 A HN 0.723 nan 8.150 nan 0.000 0.488 45 T N -0.599 113.951 114.554 -0.007 0.000 2.987 45 T HA 0.257 4.607 4.350 -0.001 0.000 0.248 45 T C 0.498 175.149 174.700 -0.083 0.000 0.997 45 T CA 0.099 62.179 62.100 -0.032 0.000 1.013 45 T CB -0.531 68.317 68.868 -0.033 0.000 1.077 45 T HN 0.380 nan 8.240 nan 0.000 0.483 46 I N 3.643 124.107 120.570 -0.177 0.000 2.618 46 I HA 0.237 4.406 4.170 -0.001 0.000 0.284 46 I C -2.281 173.716 176.117 -0.200 0.000 1.146 46 I CA -2.199 58.913 61.300 -0.314 0.000 1.425 46 I CB 0.135 37.681 38.000 -0.756 0.000 1.383 46 I HN -0.015 nan 8.210 nan 0.000 0.562 47 P HA -0.052 nan 4.420 nan 0.000 0.257 47 P C 0.848 178.187 177.300 0.065 0.000 1.162 47 P CA 0.997 64.080 63.100 -0.029 0.000 0.762 47 P CB 0.293 31.975 31.700 -0.030 0.000 0.753 48 G N 1.931 110.800 108.800 0.115 0.000 2.205 48 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.261 48 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.261 48 G C -0.036 175.037 174.900 0.288 0.000 0.980 48 G CA -0.379 44.827 45.100 0.176 0.000 0.632 48 G HN 0.512 nan 8.290 nan 0.000 0.533 49 Y N 1.955 122.250 120.300 -0.009 0.000 2.299 49 Y HA 0.477 5.026 4.550 -0.001 0.000 0.326 49 Y C -1.473 174.450 175.900 0.039 0.000 1.164 49 Y CA -1.992 56.098 58.100 -0.018 0.000 1.234 49 Y CB 1.413 39.817 38.460 -0.094 0.000 1.219 49 Y HN 0.053 nan 8.280 nan 0.000 0.497 50 P HA 0.175 nan 4.420 nan 0.000 0.286 50 P C -1.552 175.865 177.300 0.195 0.000 1.261 50 P CA -0.714 62.490 63.100 0.174 0.000 0.821 50 P CB 1.159 32.941 31.700 0.137 0.000 1.013 51 N N 1.000 119.766 118.700 0.110 0.000 2.492 51 N HA 0.123 4.862 4.740 -0.001 0.000 0.260 51 N C 0.852 176.351 175.510 -0.019 0.000 1.215 51 N CA -0.361 52.727 53.050 0.063 0.000 0.923 51 N CB 0.617 39.132 38.487 0.046 0.000 1.092 51 N HN 0.367 nan 8.380 nan 0.000 0.448 52 L N 0.525 121.684 121.223 -0.107 0.000 2.672 52 L HA 0.159 4.498 4.340 -0.001 0.000 0.236 52 L C 0.801 177.634 176.870 -0.062 0.000 1.092 52 L CA -0.045 54.661 54.840 -0.223 0.000 0.887 52 L CB 0.014 41.651 42.059 -0.704 0.000 1.168 52 L HN 0.526 nan 8.230 nan 0.000 0.502 53 K N 1.561 121.970 120.400 0.015 0.000 2.430 53 K HA 0.117 4.437 4.320 -0.001 0.000 0.280 53 K C 1.070 177.688 176.600 0.030 0.000 1.063 53 K CA 0.948 57.272 56.287 0.062 0.000 1.071 53 K CB 0.137 32.666 32.500 0.049 0.000 0.899 53 K HN 0.259 nan 8.250 nan 0.000 0.473 54 G N 2.556 111.372 108.800 0.027 0.000 2.155 54 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.257 54 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.257 54 G C 0.028 174.941 174.900 0.022 0.000 0.983 54 G CA 0.608 45.714 45.100 0.011 0.000 0.676 54 G HN 0.658 nan 8.290 nan 0.000 0.528 55 Q N 0.852 120.675 119.800 0.038 0.000 2.454 55 Q HA 0.322 4.662 4.340 -0.001 0.000 0.247 55 Q C 0.791 176.834 176.000 0.073 0.000 1.028 55 Q CA -0.262 55.572 55.803 0.052 0.000 0.910 55 Q CB 0.313 29.102 28.738 0.086 0.000 1.276 55 Q HN 0.390 nan 8.270 nan 0.000 0.489 56 N N 2.152 120.900 118.700 0.080 0.000 2.411 56 N HA -0.138 4.602 4.740 -0.001 0.000 0.261 56 N C 0.414 176.000 175.510 0.127 0.000 1.248 56 N CA 0.479 53.583 53.050 0.090 0.000 0.885 56 N CB 0.546 39.083 38.487 0.083 0.000 1.062 56 N HN 0.836 nan 8.380 nan 0.000 0.471 57 E N 2.947 123.199 120.200 0.087 0.000 2.070 57 E HA -0.293 4.056 4.350 -0.001 0.000 0.197 57 E C 1.013 177.659 176.600 0.077 0.000 1.004 57 E CA 1.726 58.173 56.400 0.079 0.000 0.805 57 E CB 0.226 29.960 29.700 0.057 0.000 0.744 57 E HN 0.659 nan 8.360 nan 0.000 0.451 58 Q N -0.809 119.040 119.800 0.081 0.000 2.119 58 Q HA -0.154 4.186 4.340 -0.001 0.000 0.201 58 Q C 1.737 177.787 176.000 0.083 0.000 0.972 58 Q CA 1.411 57.255 55.803 0.068 0.000 0.847 58 Q CB -0.440 28.335 28.738 0.062 0.000 0.903 58 Q HN 0.434 nan 8.270 nan 0.000 0.433 59 Y N 0.432 120.735 120.300 0.005 0.000 2.242 59 Y HA -0.115 4.434 4.550 -0.002 0.000 0.291 59 Y C 1.581 177.483 175.900 0.004 0.000 1.137 59 Y CA 1.002 59.102 58.100 -0.000 0.000 1.181 59 Y CB -0.050 38.408 38.460 -0.004 0.000 0.989 59 Y HN 0.049 nan 8.280 nan 0.000 0.527 60 I N -1.117 119.434 120.570 -0.033 0.000 2.226 60 I HA -0.318 3.852 4.170 -0.001 0.000 0.245 60 I C 2.206 178.253 176.117 -0.116 0.000 1.100 60 I CA 1.252 62.491 61.300 -0.101 0.000 1.374 60 I CB -0.559 37.458 38.000 0.028 0.000 1.057 60 I HN 0.071 nan 8.210 nan 0.000 0.413 61 V N 0.893 120.772 119.914 -0.059 0.000 2.233 61 V HA -0.308 3.811 4.120 -0.001 0.000 0.247 61 V C 2.680 178.719 176.094 -0.092 0.000 1.050 61 V CA 2.389 64.662 62.300 -0.046 0.000 1.010 61 V CB -1.029 30.787 31.823 -0.011 0.000 0.637 61 V HN 0.625 nan 8.190 nan 0.000 0.444 62 S N 1.220 116.843 115.700 -0.128 0.000 2.382 62 S HA -0.204 4.265 4.470 -0.001 0.000 0.228 62 S C 2.124 176.586 174.600 -0.229 0.000 1.027 62 S CA 1.781 59.895 58.200 -0.143 0.000 0.991 62 S CB -0.711 62.425 63.200 -0.106 0.000 0.823 62 S HN 0.748 nan 8.310 nan 0.000 0.469 63 S N 2.228 117.686 115.700 -0.402 0.000 2.371 63 S HA 0.081 4.550 4.470 -0.001 0.000 0.224 63 S C 1.907 176.414 174.600 -0.154 0.000 1.029 63 S CA 0.859 58.808 58.200 -0.418 0.000 0.978 63 S CB -0.961 61.820 63.200 -0.699 0.000 0.833 63 S HN 0.555 nan 8.310 nan 0.000 0.466 64 I N 1.976 122.511 120.570 -0.059 0.000 2.208 64 I HA -0.187 3.983 4.170 -0.001 0.000 0.245 64 I C 2.671 178.823 176.117 0.058 0.000 1.097 64 I CA 1.430 62.780 61.300 0.084 0.000 1.363 64 I CB -0.302 37.718 38.000 0.033 0.000 1.051 64 I HN 0.284 nan 8.210 nan 0.000 0.413 65 K N 0.827 121.214 120.400 -0.022 0.000 2.148 65 K HA -0.100 4.219 4.320 -0.001 0.000 0.204 65 K C 2.294 178.861 176.600 -0.055 0.000 1.050 65 K CA 1.280 57.552 56.287 -0.026 0.000 0.942 65 K CB -0.234 32.243 32.500 -0.038 0.000 0.724 65 K HN 0.312 nan 8.250 nan 0.000 0.446 66 A N 0.953 123.694 122.820 -0.132 0.000 1.883 66 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 66 A C 1.891 179.345 177.584 -0.218 0.000 1.186 66 A CA 1.444 53.354 52.037 -0.212 0.000 0.624 66 A CB -0.841 17.955 19.000 -0.340 0.000 0.822 66 A HN 0.259 nan 8.150 nan 0.000 0.444 67 Y N -0.125 120.142 120.300 -0.055 0.000 2.181 67 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 67 Y C 2.405 178.286 175.900 -0.031 0.000 1.146 67 Y CA 1.814 59.889 58.100 -0.042 0.000 1.164 67 Y CB -0.342 38.092 38.460 -0.044 0.000 0.982 67 Y HN 0.325 nan 8.280 nan 0.000 0.515 68 K N 0.118 120.587 120.400 0.115 0.000 2.147 68 K HA -0.157 4.163 4.320 -0.001 0.000 0.205 68 K C 1.028 177.646 176.600 0.029 0.000 1.049 68 K CA 1.549 57.874 56.287 0.062 0.000 0.936 68 K CB -0.062 32.463 32.500 0.042 0.000 0.722 68 K HN 0.236 nan 8.250 nan 0.000 0.446 69 N N 1.043 119.746 118.700 0.005 0.000 2.336 69 N HA 0.005 4.744 4.740 -0.001 0.000 0.189 69 N C -0.664 174.838 175.510 -0.013 0.000 1.113 69 N CA 0.359 53.404 53.050 -0.010 0.000 0.858 69 N CB 0.551 39.022 38.487 -0.026 0.000 0.970 69 N HN 0.154 nan 8.380 nan 0.000 0.471 70 K N 0.172 120.570 120.400 -0.004 0.000 3.069 70 K HA -0.204 4.115 4.320 -0.001 0.000 0.267 70 K C -0.061 176.518 176.600 -0.035 0.000 1.082 70 K CA 0.617 56.903 56.287 -0.002 0.000 0.782 70 K CB -1.549 30.957 32.500 0.010 0.000 1.230 70 K HN 0.425 nan 8.250 nan 0.000 0.488 71 E N 0.338 120.492 120.200 -0.078 0.000 2.489 71 E HA 0.012 4.361 4.350 -0.001 0.000 0.193 71 E C 0.095 176.616 176.600 -0.132 0.000 1.057 71 E CA 0.275 56.619 56.400 -0.093 0.000 0.866 71 E CB 0.258 29.900 29.700 -0.096 0.000 0.916 71 E HN 0.264 nan 8.360 nan 0.000 0.500 72 R N 0.412 120.801 120.500 -0.185 0.000 2.494 72 R HA 0.482 4.822 4.340 -0.001 0.000 0.305 72 R C -0.779 175.502 176.300 -0.032 0.000 0.959 72 R CA -0.306 55.688 56.100 -0.176 0.000 0.864 72 R CB 2.177 32.213 30.300 -0.440 0.000 1.159 72 R HN -0.139 nan 8.270 nan 0.000 0.446 73 S N 0.908 116.610 115.700 0.004 0.000 2.588 73 S HA 0.833 5.303 4.470 -0.001 0.000 0.275 73 S C -0.979 173.643 174.600 0.036 0.000 1.130 73 S CA 0.161 58.379 58.200 0.031 0.000 0.855 73 S CB 1.908 65.115 63.200 0.011 0.000 1.116 73 S HN 0.961 nan 8.310 nan 0.000 0.472 74 G N 0.966 109.787 108.800 0.036 0.000 2.675 74 G HA2 0.438 4.397 3.960 -0.001 0.000 0.686 74 G HA3 0.438 4.397 3.960 -0.001 0.000 0.686 74 G C 0.769 175.688 174.900 0.032 0.000 1.215 74 G CA 0.069 45.185 45.100 0.028 0.000 0.777 74 G HN 2.180 nan 8.290 nan 0.000 0.638 75 G N -0.190 108.624 108.800 0.024 0.000 2.634 75 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.309 75 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.309 75 G C 1.383 176.292 174.900 0.015 0.000 1.265 75 G CA 1.001 46.114 45.100 0.023 0.000 0.998 75 G HN 1.715 nan 8.290 nan 0.000 0.551 76 L N 1.753 122.979 121.223 0.005 0.000 2.622 76 L HA 0.205 4.544 4.340 -0.001 0.000 0.233 76 L C 3.184 180.018 176.870 -0.060 0.000 1.156 76 L CA 1.073 55.886 54.840 -0.045 0.000 0.866 76 L CB -0.520 41.482 42.059 -0.095 0.000 0.980 76 L HN 0.701 nan 8.230 nan 0.000 0.448 77 A N 0.214 123.051 122.820 0.028 0.000 1.969 77 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 77 A C 2.575 180.192 177.584 0.055 0.000 1.169 77 A CA 1.398 53.506 52.037 0.119 0.000 0.635 77 A CB -0.381 18.753 19.000 0.222 0.000 0.810 77 A HN 0.385 nan 8.150 nan 0.000 0.445 78 A N -0.404 122.430 122.820 0.024 0.000 1.940 78 A HA -0.033 4.286 4.320 -0.001 0.000 0.219 78 A C 2.200 179.765 177.584 -0.032 0.000 1.176 78 A CA 1.790 53.833 52.037 0.011 0.000 0.631 78 A CB -0.865 18.140 19.000 0.008 0.000 0.814 78 A HN 0.363 nan 8.150 nan 0.000 0.446 79 V N -0.843 119.026 119.914 -0.076 0.000 2.295 79 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 79 V C 2.549 178.546 176.094 -0.161 0.000 1.049 79 V CA 2.401 64.634 62.300 -0.111 0.000 1.024 79 V CB -0.551 31.177 31.823 -0.159 0.000 0.648 79 V HN 0.653 nan 8.190 nan 0.000 0.447 80 M N -0.571 118.866 119.600 -0.272 0.000 2.349 80 M HA -0.074 4.405 4.480 -0.001 0.000 0.266 80 M C 2.060 178.221 176.300 -0.232 0.000 1.076 80 M CA 1.497 56.548 55.300 -0.415 0.000 1.126 80 M CB -0.645 31.371 32.600 -0.973 0.000 1.392 80 M HN 0.321 nan 8.290 nan 0.000 0.440 81 Q N -0.562 119.204 119.800 -0.056 0.000 2.096 81 Q HA -0.169 4.170 4.340 -0.001 0.000 0.204 81 Q C 2.072 178.081 176.000 0.015 0.000 0.982 81 Q CA 1.910 57.753 55.803 0.067 0.000 0.850 81 Q CB -0.436 28.354 28.738 0.087 0.000 0.901 81 Q HN 0.670 nan 8.270 nan 0.000 0.422 82 A N 0.716 123.527 122.820 -0.015 0.000 1.902 82 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 82 A C 2.049 179.624 177.584 -0.015 0.000 1.181 82 A CA 1.176 53.206 52.037 -0.012 0.000 0.623 82 A CB -0.280 18.710 19.000 -0.016 0.000 0.818 82 A HN 0.242 nan 8.150 nan 0.000 0.443 83 Q N -0.512 119.266 119.800 -0.037 0.000 2.083 83 Q HA -0.033 4.306 4.340 -0.001 0.000 0.198 83 Q C 2.410 178.404 176.000 -0.009 0.000 0.969 83 Q CA 1.494 57.281 55.803 -0.026 0.000 0.838 83 Q CB -0.807 27.905 28.738 -0.044 0.000 0.900 83 Q HN 0.640 nan 8.270 nan 0.000 0.436 84 A N 0.741 123.554 122.820 -0.012 0.000 1.978 84 A HA -0.144 4.175 4.320 -0.001 0.000 0.220 84 A C 2.410 180.011 177.584 0.028 0.000 1.170 84 A CA 1.672 53.723 52.037 0.024 0.000 0.636 84 A CB -0.487 18.559 19.000 0.077 0.000 0.810 84 A HN 0.295 nan 8.150 nan 0.000 0.448 85 S N -0.286 115.428 115.700 0.022 0.000 2.442 85 S HA -0.043 4.427 4.470 -0.001 0.000 0.236 85 S C 1.547 176.156 174.600 0.014 0.000 1.007 85 S CA 1.140 59.351 58.200 0.019 0.000 0.965 85 S CB -0.369 62.840 63.200 0.015 0.000 0.773 85 S HN 0.561 nan 8.310 nan 0.000 0.504 86 L N 0.632 121.863 121.223 0.013 0.000 2.478 86 L HA 0.154 4.494 4.340 -0.001 0.000 0.223 86 L C 0.189 177.067 176.870 0.013 0.000 1.140 86 L CA 0.331 55.178 54.840 0.011 0.000 0.842 86 L CB -0.344 41.721 42.059 0.010 0.000 0.953 86 L HN 0.188 nan 8.230 nan 0.000 0.452 87 L N 0.128 121.361 121.223 0.017 0.000 2.292 87 L HA 0.240 4.579 4.340 -0.001 0.000 0.284 87 L C 0.778 177.657 176.870 0.016 0.000 1.065 87 L CA -0.365 54.486 54.840 0.019 0.000 0.806 87 L CB 1.410 43.485 42.059 0.026 0.000 1.175 87 L HN 0.083 nan 8.230 nan 0.000 0.431 88 S N 0.215 115.923 115.700 0.013 0.000 2.645 88 S HA 0.161 4.630 4.470 -0.001 0.000 0.266 88 S C 0.519 175.126 174.600 0.012 0.000 1.258 88 S CA -0.748 57.458 58.200 0.010 0.000 0.990 88 S CB 1.329 64.534 63.200 0.007 0.000 0.967 88 S HN 0.588 nan 8.310 nan 0.000 0.556 89 D N 0.768 121.173 120.400 0.010 0.000 2.117 89 D HA -0.068 4.572 4.640 -0.001 0.000 0.197 89 D C 1.287 177.594 176.300 0.012 0.000 0.987 89 D CA 1.286 55.292 54.000 0.010 0.000 0.829 89 D CB -0.416 40.388 40.800 0.007 0.000 0.961 89 D HN 0.594 nan 8.370 nan 0.000 0.460 90 D N 0.650 121.056 120.400 0.010 0.000 2.117 90 D HA -0.118 4.521 4.640 -0.001 0.000 0.197 90 D C 1.559 177.867 176.300 0.014 0.000 0.987 90 D CA 0.763 54.770 54.000 0.011 0.000 0.829 90 D CB -0.246 40.557 40.800 0.006 0.000 0.961 90 D HN 0.147 nan 8.370 nan 0.000 0.460 91 D N 0.335 120.743 120.400 0.013 0.000 2.106 91 D HA -0.127 4.513 4.640 -0.001 0.000 0.191 91 D C 2.295 178.614 176.300 0.032 0.000 0.997 91 D CA 0.605 54.615 54.000 0.017 0.000 0.834 91 D CB -0.316 40.495 40.800 0.017 0.000 0.956 91 D HN 0.270 nan 8.370 nan 0.000 0.448 92 I N 1.091 121.681 120.570 0.032 0.000 2.226 92 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 92 I C 2.514 178.658 176.117 0.046 0.000 1.100 92 I CA 0.961 62.286 61.300 0.041 0.000 1.374 92 I CB -0.233 37.783 38.000 0.027 0.000 1.057 92 I HN -0.080 nan 8.210 nan 0.000 0.413 93 A N 1.459 124.299 122.820 0.033 0.000 1.873 93 A HA -0.258 4.062 4.320 -0.001 0.000 0.218 93 A C 2.064 179.676 177.584 0.047 0.000 1.193 93 A CA 2.310 54.368 52.037 0.035 0.000 0.629 93 A CB -0.826 18.189 19.000 0.024 0.000 0.826 93 A HN 0.453 nan 8.150 nan 0.000 0.447 94 N N 0.006 118.730 118.700 0.040 0.000 2.244 94 N HA -0.069 4.670 4.740 -0.001 0.000 0.183 94 N C 1.612 177.164 175.510 0.071 0.000 1.016 94 N CA 1.269 54.344 53.050 0.041 0.000 0.866 94 N CB -0.478 38.016 38.487 0.012 0.000 0.980 94 N HN 0.521 nan 8.380 nan 0.000 0.430 95 L N 0.557 121.834 121.223 0.091 0.000 2.156 95 L HA 0.010 4.349 4.340 -0.001 0.000 0.208 95 L C 2.422 179.448 176.870 0.260 0.000 1.095 95 L CA 0.720 55.663 54.840 0.172 0.000 0.770 95 L CB -0.371 41.807 42.059 0.197 0.000 0.914 95 L HN 0.086 nan 8.230 nan 0.000 0.439 96 A N 0.211 123.135 122.820 0.174 0.000 1.877 96 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 96 A C 2.551 180.214 177.584 0.132 0.000 1.186 96 A CA 1.674 53.803 52.037 0.153 0.000 0.620 96 A CB -0.766 18.286 19.000 0.088 0.000 0.822 96 A HN 0.367 nan 8.150 nan 0.000 0.443 97 A N -1.425 121.458 122.820 0.104 0.000 1.940 97 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 97 A C 2.156 179.791 177.584 0.086 0.000 1.176 97 A CA 1.865 53.950 52.037 0.080 0.000 0.631 97 A CB -0.793 18.246 19.000 0.066 0.000 0.814 97 A HN 0.790 nan 8.150 nan 0.000 0.446 98 Y N -1.223 119.052 120.300 -0.043 0.000 2.130 98 Y HA -0.187 4.363 4.550 -0.001 0.000 0.287 98 Y C 2.194 178.021 175.900 -0.121 0.000 1.124 98 Y CA 1.811 59.832 58.100 -0.132 0.000 1.118 98 Y CB -0.673 37.630 38.460 -0.262 0.000 0.994 98 Y HN 0.318 nan 8.280 nan 0.000 0.497 99 Y N 0.598 120.820 120.300 -0.129 0.000 2.224 99 Y HA -0.206 4.344 4.550 -0.001 0.000 0.289 99 Y C 3.004 178.799 175.900 -0.175 0.000 1.146 99 Y CA 1.755 59.710 58.100 -0.242 0.000 1.182 99 Y CB -0.915 37.510 38.460 -0.057 0.000 0.983 99 Y HN 0.335 nan 8.280 nan 0.000 0.524 100 S N -1.268 114.466 115.700 0.056 0.000 2.447 100 S HA -0.135 4.334 4.470 -0.001 0.000 0.233 100 S C 1.912 176.500 174.600 -0.020 0.000 1.006 100 S CA 0.957 59.175 58.200 0.031 0.000 0.957 100 S CB -0.713 62.517 63.200 0.050 0.000 0.773 100 S HN 0.445 nan 8.310 nan 0.000 0.507 101 S N 0.810 116.466 115.700 -0.073 0.000 2.524 101 S HA 0.337 4.807 4.470 -0.001 0.000 0.216 101 S C 0.773 175.306 174.600 -0.111 0.000 0.987 101 S CA -0.594 57.560 58.200 -0.076 0.000 0.909 101 S CB -0.644 62.517 63.200 -0.066 0.000 0.781 101 S HN 0.474 nan 8.310 nan 0.000 0.521 102 L N 0.000 121.118 121.223 -0.174 0.000 0.000 102 L HA 0.000 4.339 4.340 -0.001 0.000 0.000 102 L CA 0.000 54.744 54.840 -0.159 0.000 0.000 102 L CB 0.000 41.945 42.059 -0.190 0.000 0.000 102 L HN 0.000 nan 8.230 nan 0.000 0.000