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_R 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 3.961 3.960 0.002 0.000 0.244 22 G C 0.000 174.914 174.900 0.024 0.000 0.946 22 G CA 0.000 45.115 45.100 0.026 0.000 0.502 23 D N 0.287 120.699 120.400 0.020 0.000 2.454 23 D HA 0.562 5.203 4.640 0.002 0.000 0.225 23 D C 1.275 177.585 176.300 0.016 0.000 1.081 23 D CA 0.222 54.229 54.000 0.013 0.000 0.864 23 D CB 1.246 42.047 40.800 0.002 0.000 1.040 23 D HN 0.562 nan 8.370 nan 0.000 0.517 24 A N 3.749 126.589 122.820 0.033 0.000 1.972 24 A HA -0.042 4.279 4.320 0.002 0.000 0.219 24 A C 2.081 179.672 177.584 0.011 0.000 1.169 24 A CA 1.773 53.850 52.037 0.067 0.000 0.635 24 A CB -0.409 18.647 19.000 0.093 0.000 0.810 24 A HN 0.617 nan 8.150 nan 0.000 0.446 25 A N -0.126 122.684 122.820 -0.016 0.000 1.902 25 A HA 0.178 4.499 4.320 0.002 0.000 0.217 25 A C 2.499 180.019 177.584 -0.105 0.000 1.181 25 A CA 1.978 53.978 52.037 -0.062 0.000 0.623 25 A CB -0.971 18.006 19.000 -0.038 0.000 0.818 25 A HN 1.035 nan 8.150 nan 0.000 0.443 26 A N -0.453 122.325 122.820 -0.071 0.000 1.933 26 A HA 0.144 4.465 4.320 0.002 0.000 0.218 26 A C 2.401 179.917 177.584 -0.115 0.000 1.175 26 A CA 1.874 53.866 52.037 -0.075 0.000 0.628 26 A CB -1.368 17.608 19.000 -0.039 0.000 0.814 26 A HN 0.709 nan 8.150 nan 0.000 0.444 27 G N -0.702 108.033 108.800 -0.110 0.000 2.446 27 G HA2 -0.316 3.645 3.960 0.002 0.000 0.217 27 G HA3 -0.316 3.645 3.960 0.002 0.000 0.217 27 G C 1.610 176.234 174.900 -0.459 0.000 1.168 27 G CA 1.194 46.212 45.100 -0.138 0.000 0.771 27 G HN 0.639 nan 8.290 nan 0.000 0.551 28 Q N 0.244 119.574 119.800 -0.783 0.000 2.077 28 Q HA -0.096 4.245 4.340 0.002 0.000 0.206 28 Q C 2.752 178.411 176.000 -0.568 0.000 0.989 28 Q CA 2.066 57.146 55.803 -1.205 0.000 0.853 28 Q CB -0.385 27.857 28.738 -0.827 0.000 0.907 28 Q HN 0.414 nan 8.270 nan 0.000 0.418 29 A N 0.536 123.163 122.820 -0.322 0.000 1.902 29 A HA -0.198 4.123 4.320 0.002 0.000 0.217 29 A C 2.037 179.534 177.584 -0.145 0.000 1.181 29 A CA 1.818 53.743 52.037 -0.185 0.000 0.623 29 A CB -0.536 18.392 19.000 -0.120 0.000 0.818 29 A HN 0.303 nan 8.150 nan 0.000 0.443 30 K N 0.319 120.637 120.400 -0.136 0.000 2.211 30 K HA 0.089 4.410 4.320 0.002 0.000 0.203 30 K C 1.740 178.317 176.600 -0.037 0.000 1.050 30 K CA 1.307 57.555 56.287 -0.065 0.000 0.945 30 K CB -0.522 31.957 32.500 -0.036 0.000 0.732 30 K HN 0.329 nan 8.250 nan 0.000 0.451 31 A N 0.276 123.035 122.820 -0.101 0.000 2.172 31 A HA 0.023 4.344 4.320 0.002 0.000 0.216 31 A C 2.199 179.821 177.584 0.064 0.000 1.154 31 A CA 1.432 53.478 52.037 0.016 0.000 0.701 31 A CB -0.769 18.148 19.000 -0.139 0.000 0.789 31 A HN 0.385 nan 8.150 nan 0.000 0.465 32 A N -0.424 122.394 122.820 -0.003 0.000 1.948 32 A HA -0.085 4.236 4.320 0.002 0.000 0.220 32 A C 1.920 179.536 177.584 0.053 0.000 1.177 32 A CA 1.885 53.935 52.037 0.021 0.000 0.636 32 A CB -0.710 18.285 19.000 -0.007 0.000 0.815 32 A HN 0.478 nan 8.150 nan 0.000 0.449 33 V N -1.235 118.712 119.914 0.055 0.000 3.573 33 V HA -0.139 3.982 4.120 0.002 0.000 0.270 33 V C 1.605 177.761 176.094 0.104 0.000 1.221 33 V CA 1.295 63.633 62.300 0.064 0.000 1.163 33 V CB -0.830 31.021 31.823 0.048 0.000 0.847 33 V HN 0.746 nan 8.190 nan 0.000 0.468 34 C N -0.529 118.872 119.300 0.167 0.000 2.935 34 C HA 0.372 4.833 4.460 0.002 0.000 0.308 34 C C 2.798 177.933 174.990 0.241 0.000 1.263 34 C CA 0.149 59.313 59.018 0.243 0.000 1.738 34 C CB -0.488 27.470 27.740 0.364 0.000 2.237 34 C HN 0.552 nan 8.230 nan 0.000 0.600 35 A N 1.280 124.228 122.820 0.214 0.000 2.015 35 A HA 0.184 4.505 4.320 0.002 0.000 0.219 35 A C 2.298 179.958 177.584 0.125 0.000 1.163 35 A CA 1.715 53.874 52.037 0.202 0.000 0.646 35 A CB -0.604 18.497 19.000 0.169 0.000 0.806 35 A HN 0.546 nan 8.150 nan 0.000 0.448 36 A N -1.426 121.448 122.820 0.089 0.000 2.019 36 A HA -0.132 4.189 4.320 0.002 0.000 0.219 36 A C 2.111 179.717 177.584 0.037 0.000 1.164 36 A CA 1.793 53.861 52.037 0.051 0.000 0.644 36 A CB -0.794 18.229 19.000 0.038 0.000 0.805 36 A HN 0.595 nan 8.150 nan 0.000 0.449 37 C N -2.927 116.388 119.300 0.025 0.000 2.563 37 C HA 0.230 4.691 4.460 0.002 0.000 0.346 37 C C 2.045 176.985 174.990 -0.084 0.000 1.334 37 C CA 0.274 59.282 59.018 -0.017 0.000 1.938 37 C CB -0.775 26.882 27.740 -0.139 0.000 2.445 37 C HN 0.681 nan 8.230 nan 0.000 0.541 38 H N 0.488 119.617 119.070 0.098 0.000 2.586 38 H HA 0.319 4.877 4.556 0.002 0.000 0.273 38 H C 1.213 176.586 175.328 0.076 0.000 0.997 38 H CA 1.198 57.276 56.048 0.050 0.000 1.177 38 H CB 0.228 29.947 29.762 -0.072 0.000 1.471 38 H HN 0.550 nan 8.280 nan 0.000 0.538 39 G N 0.095 109.001 108.800 0.176 0.000 2.692 39 G HA2 -0.101 3.859 3.960 0.002 0.000 0.686 39 G HA3 -0.101 3.859 3.960 0.002 0.000 0.686 39 G C 0.843 175.851 174.900 0.180 0.000 1.243 39 G CA -0.168 45.017 45.100 0.142 0.000 0.782 39 G HN 0.346 nan 8.290 nan 0.000 0.625 40 A N 0.271 123.173 122.820 0.137 0.000 2.019 40 A HA 0.108 4.429 4.320 0.002 0.000 0.219 40 A C 1.855 179.545 177.584 0.176 0.000 1.164 40 A CA 2.386 54.511 52.037 0.147 0.000 0.644 40 A CB -0.212 18.846 19.000 0.097 0.000 0.805 40 A HN 1.427 nan 8.150 nan 0.000 0.449 41 D N -2.931 117.562 120.400 0.154 0.000 2.402 41 D HA 0.303 4.944 4.640 0.002 0.000 0.216 41 D C 1.046 177.442 176.300 0.160 0.000 1.128 41 D CA 0.661 54.741 54.000 0.133 0.000 0.833 41 D CB -0.457 40.392 40.800 0.082 0.000 0.971 41 D HN 0.691 nan 8.370 nan 0.000 0.503 42 G N 0.639 109.590 108.800 0.252 0.000 2.179 42 G HA2 -0.270 3.691 3.960 0.002 0.000 0.260 42 G HA3 -0.270 3.691 3.960 0.002 0.000 0.260 42 G C -0.058 174.910 174.900 0.113 0.000 0.977 42 G CA -0.228 45.010 45.100 0.229 0.000 0.641 42 G HN 0.403 nan 8.290 nan 0.000 0.533 43 N N 1.230 119.995 118.700 0.109 0.000 2.422 43 N HA 0.585 5.326 4.740 0.002 0.000 0.266 43 N C 0.410 175.975 175.510 0.092 0.000 1.007 43 N CA 0.567 53.666 53.050 0.083 0.000 0.941 43 N CB 1.537 40.060 38.487 0.060 0.000 1.115 43 N HN 0.585 nan 8.380 nan 0.000 0.492 44 A N 1.832 124.712 122.820 0.100 0.000 2.371 44 A HA 0.313 4.634 4.320 0.002 0.000 0.257 44 A C 1.057 178.670 177.584 0.049 0.000 1.089 44 A CA 0.013 52.107 52.037 0.095 0.000 0.794 44 A CB 0.504 19.589 19.000 0.142 0.000 1.029 44 A HN 0.641 nan 8.150 nan 0.000 0.488 45 T N 1.588 116.150 114.554 0.014 0.000 3.034 45 T HA 0.202 4.553 4.350 0.002 0.000 0.248 45 T C 0.721 175.388 174.700 -0.055 0.000 1.040 45 T CA 0.254 62.346 62.100 -0.014 0.000 1.107 45 T CB -0.177 68.680 68.868 -0.020 0.000 0.932 45 T HN 0.531 nan 8.240 nan 0.000 0.474 46 I N 4.770 125.268 120.570 -0.120 0.000 2.587 46 I HA 0.122 4.293 4.170 0.002 0.000 0.284 46 I C -2.057 173.973 176.117 -0.144 0.000 1.134 46 I CA -1.997 59.160 61.300 -0.239 0.000 1.410 46 I CB 0.510 38.137 38.000 -0.622 0.000 1.392 46 I HN -0.019 nan 8.210 nan 0.000 0.545 47 P HA -0.031 nan 4.420 nan 0.000 0.257 47 P C 0.780 178.096 177.300 0.028 0.000 1.189 47 P CA 0.761 63.846 63.100 -0.024 0.000 0.780 47 P CB 0.516 32.197 31.700 -0.033 0.000 0.772 48 G N 2.408 111.272 108.800 0.106 0.000 2.253 48 G HA2 -0.207 3.754 3.960 0.002 0.000 0.209 48 G HA3 -0.207 3.754 3.960 0.002 0.000 0.209 48 G C -0.424 174.667 174.900 0.318 0.000 0.997 48 G CA -0.510 44.700 45.100 0.183 0.000 0.640 48 G HN 0.403 nan 8.290 nan 0.000 0.496 49 Y N 2.666 122.958 120.300 -0.013 0.000 2.308 49 Y HA 0.573 5.125 4.550 0.002 0.000 0.329 49 Y C -1.634 174.285 175.900 0.032 0.000 1.111 49 Y CA -2.816 55.269 58.100 -0.026 0.000 1.179 49 Y CB 1.231 39.632 38.460 -0.098 0.000 1.201 49 Y HN 0.046 nan 8.280 nan 0.000 0.483 50 P HA 0.186 nan 4.420 nan 0.000 0.284 50 P C -0.803 176.618 177.300 0.203 0.000 1.258 50 P CA -0.591 62.612 63.100 0.172 0.000 0.824 50 P CB 1.030 32.814 31.700 0.141 0.000 1.038 51 N N 1.474 120.241 118.700 0.112 0.000 2.530 51 N HA 0.126 4.867 4.740 0.002 0.000 0.273 51 N C 0.928 176.427 175.510 -0.018 0.000 1.173 51 N CA -0.115 52.976 53.050 0.068 0.000 0.967 51 N CB 0.753 39.268 38.487 0.046 0.000 1.109 51 N HN 0.406 nan 8.380 nan 0.000 0.453 52 L N 0.415 121.565 121.223 -0.122 0.000 2.638 52 L HA 0.189 4.530 4.340 0.002 0.000 0.232 52 L C 0.996 177.819 176.870 -0.078 0.000 1.099 52 L CA -0.050 54.643 54.840 -0.246 0.000 0.883 52 L CB 0.049 41.644 42.059 -0.773 0.000 1.136 52 L HN 0.410 nan 8.230 nan 0.000 0.492 53 K N 1.659 122.060 120.400 0.002 0.000 2.453 53 K HA 0.096 4.417 4.320 0.002 0.000 0.280 53 K C 1.095 177.707 176.600 0.021 0.000 1.045 53 K CA 0.968 57.285 56.287 0.050 0.000 1.059 53 K CB 0.161 32.687 32.500 0.044 0.000 0.901 53 K HN 0.243 nan 8.250 nan 0.000 0.475 54 G N 2.489 111.299 108.800 0.017 0.000 2.155 54 G HA2 -0.310 3.651 3.960 0.002 0.000 0.257 54 G HA3 -0.310 3.651 3.960 0.002 0.000 0.257 54 G C 0.024 174.933 174.900 0.016 0.000 0.983 54 G CA 0.591 45.695 45.100 0.007 0.000 0.676 54 G HN 0.682 nan 8.290 nan 0.000 0.528 55 Q N 0.943 120.760 119.800 0.029 0.000 2.432 55 Q HA 0.267 4.608 4.340 0.002 0.000 0.264 55 Q C 0.783 176.823 176.000 0.067 0.000 1.035 55 Q CA -0.152 55.678 55.803 0.046 0.000 0.908 55 Q CB 0.302 29.087 28.738 0.080 0.000 1.280 55 Q HN 0.457 nan 8.270 nan 0.000 0.455 56 N N 2.351 121.096 118.700 0.075 0.000 2.447 56 N HA -0.127 4.614 4.740 0.002 0.000 0.263 56 N C 0.483 176.063 175.510 0.117 0.000 1.226 56 N CA 0.417 53.516 53.050 0.082 0.000 0.906 56 N CB 0.551 39.084 38.487 0.075 0.000 1.060 56 N HN 0.850 nan 8.380 nan 0.000 0.468 57 E N 3.189 123.436 120.200 0.079 0.000 2.058 57 E HA -0.299 4.052 4.350 0.002 0.000 0.194 57 E C 1.515 178.156 176.600 0.068 0.000 0.997 57 E CA 1.383 57.826 56.400 0.071 0.000 0.801 57 E CB 0.032 29.763 29.700 0.052 0.000 0.746 57 E HN 0.755 nan 8.360 nan 0.000 0.450 58 Q N -0.890 118.952 119.800 0.069 0.000 2.124 58 Q HA -0.221 4.120 4.340 0.002 0.000 0.202 58 Q C 1.939 177.980 176.000 0.069 0.000 0.977 58 Q CA 1.653 57.491 55.803 0.058 0.000 0.850 58 Q CB -0.220 28.552 28.738 0.057 0.000 0.901 58 Q HN 0.443 nan 8.270 nan 0.000 0.429 59 Y N 0.457 120.755 120.300 -0.003 0.000 2.242 59 Y HA -0.182 4.369 4.550 0.001 0.000 0.291 59 Y C 1.645 177.540 175.900 -0.008 0.000 1.137 59 Y CA 1.358 59.452 58.100 -0.011 0.000 1.181 59 Y CB -0.087 38.365 38.460 -0.013 0.000 0.989 59 Y HN 0.100 nan 8.280 nan 0.000 0.527 60 I N -1.244 119.304 120.570 -0.036 0.000 2.179 60 I HA -0.325 3.846 4.170 0.002 0.000 0.242 60 I C 2.243 178.282 176.117 -0.129 0.000 1.088 60 I CA 1.330 62.572 61.300 -0.098 0.000 1.357 60 I CB -0.581 37.433 38.000 0.023 0.000 1.051 60 I HN 0.056 nan 8.210 nan 0.000 0.409 61 V N 0.918 120.790 119.914 -0.071 0.000 2.261 61 V HA -0.296 3.825 4.120 0.002 0.000 0.246 61 V C 2.659 178.687 176.094 -0.110 0.000 1.047 61 V CA 2.368 64.633 62.300 -0.059 0.000 1.015 61 V CB -0.863 30.948 31.823 -0.020 0.000 0.642 61 V HN 0.617 nan 8.190 nan 0.000 0.446 62 S N 1.041 116.646 115.700 -0.158 0.000 2.368 62 S HA -0.198 4.273 4.470 0.002 0.000 0.224 62 S C 2.159 176.598 174.600 -0.267 0.000 1.029 62 S CA 1.612 59.709 58.200 -0.172 0.000 0.988 62 S CB -0.738 62.382 63.200 -0.133 0.000 0.838 62 S HN 0.733 nan 8.310 nan 0.000 0.462 63 S N 2.691 118.119 115.700 -0.454 0.000 2.356 63 S HA -0.005 4.466 4.470 0.002 0.000 0.223 63 S C 1.928 176.388 174.600 -0.234 0.000 1.032 63 S CA 1.152 59.061 58.200 -0.484 0.000 1.005 63 S CB -1.043 61.720 63.200 -0.729 0.000 0.867 63 S HN 0.553 nan 8.310 nan 0.000 0.449 64 I N 1.899 122.420 120.570 -0.081 0.000 2.226 64 I HA -0.175 3.996 4.170 0.002 0.000 0.245 64 I C 2.724 178.866 176.117 0.043 0.000 1.100 64 I CA 1.419 62.771 61.300 0.088 0.000 1.374 64 I CB -0.324 37.700 38.000 0.039 0.000 1.057 64 I HN 0.291 nan 8.210 nan 0.000 0.413 65 K N 0.862 121.238 120.400 -0.040 0.000 2.147 65 K HA -0.143 4.178 4.320 0.002 0.000 0.205 65 K C 2.258 178.817 176.600 -0.069 0.000 1.049 65 K CA 1.383 57.647 56.287 -0.039 0.000 0.936 65 K CB -0.237 32.234 32.500 -0.049 0.000 0.722 65 K HN 0.322 nan 8.250 nan 0.000 0.446 66 A N 0.678 123.402 122.820 -0.161 0.000 1.902 66 A HA -0.186 4.135 4.320 0.002 0.000 0.217 66 A C 1.823 179.285 177.584 -0.203 0.000 1.181 66 A CA 1.345 53.247 52.037 -0.225 0.000 0.623 66 A CB -0.694 18.094 19.000 -0.354 0.000 0.818 66 A HN 0.243 nan 8.150 nan 0.000 0.443 67 Y N -0.170 120.098 120.300 -0.054 0.000 2.114 67 Y HA -0.165 4.386 4.550 0.001 0.000 0.284 67 Y C 2.375 178.256 175.900 -0.031 0.000 1.143 67 Y CA 1.737 59.813 58.100 -0.041 0.000 1.135 67 Y CB -0.460 37.974 38.460 -0.044 0.000 0.980 67 Y HN 0.290 nan 8.280 nan 0.000 0.499 68 K N 0.151 120.629 120.400 0.129 0.000 2.211 68 K HA -0.167 4.154 4.320 0.002 0.000 0.204 68 K C 0.936 177.556 176.600 0.034 0.000 1.047 68 K CA 1.573 57.899 56.287 0.065 0.000 0.935 68 K CB -0.107 32.418 32.500 0.042 0.000 0.728 68 K HN 0.320 nan 8.250 nan 0.000 0.452 69 N N 0.454 119.162 118.700 0.014 0.000 2.230 69 N HA 0.008 4.748 4.740 0.002 0.000 0.202 69 N C -0.660 174.848 175.510 -0.004 0.000 1.119 69 N CA 0.213 53.261 53.050 -0.003 0.000 0.851 69 N CB 0.873 39.348 38.487 -0.021 0.000 0.990 69 N HN 0.072 nan 8.380 nan 0.000 0.497 70 K N 0.198 120.605 120.400 0.012 0.000 3.230 70 K HA -0.177 4.144 4.320 0.002 0.000 0.285 70 K C 0.162 176.754 176.600 -0.013 0.000 1.196 70 K CA 0.613 56.910 56.287 0.016 0.000 0.838 70 K CB -1.894 30.616 32.500 0.015 0.000 1.262 70 K HN 0.494 nan 8.250 nan 0.000 0.492 71 E N 0.347 120.516 120.200 -0.052 0.000 2.478 71 E HA 0.015 4.366 4.350 0.002 0.000 0.194 71 E C 0.192 176.732 176.600 -0.099 0.000 1.045 71 E CA 0.204 56.560 56.400 -0.073 0.000 0.868 71 E CB 0.229 29.875 29.700 -0.090 0.000 0.885 71 E HN 0.230 nan 8.360 nan 0.000 0.505 72 R N 0.783 121.212 120.500 -0.118 0.000 2.387 72 R HA 0.384 4.725 4.340 0.002 0.000 0.314 72 R C -0.547 175.768 176.300 0.025 0.000 0.958 72 R CA -0.203 55.839 56.100 -0.097 0.000 0.846 72 R CB 1.953 32.078 30.300 -0.291 0.000 1.147 72 R HN -0.070 nan 8.270 nan 0.000 0.447 73 S N 0.325 116.040 115.700 0.025 0.000 2.837 73 S HA 0.845 5.316 4.470 0.002 0.000 0.314 73 S C 0.023 174.651 174.600 0.046 0.000 1.098 73 S CA -0.392 57.834 58.200 0.043 0.000 0.903 73 S CB 1.686 64.901 63.200 0.025 0.000 1.310 73 S HN 0.905 nan 8.310 nan 0.000 0.581 74 G N -0.537 108.286 108.800 0.038 0.000 2.846 74 G HA2 0.324 4.285 3.960 0.002 0.000 0.660 74 G HA3 0.324 4.285 3.960 0.002 0.000 0.660 74 G C 0.687 175.612 174.900 0.043 0.000 1.464 74 G CA -0.293 44.828 45.100 0.035 0.000 0.891 74 G HN 1.870 nan 8.290 nan 0.000 0.552 75 G N -0.580 108.242 108.800 0.036 0.000 2.672 75 G HA2 -0.181 3.780 3.960 0.002 0.000 0.356 75 G HA3 -0.181 3.780 3.960 0.002 0.000 0.356 75 G C 1.175 176.092 174.900 0.028 0.000 1.312 75 G CA 1.442 46.564 45.100 0.036 0.000 0.980 75 G HN 1.741 nan 8.290 nan 0.000 0.540 76 L N 1.736 122.967 121.223 0.012 0.000 2.728 76 L HA 0.442 4.783 4.340 0.002 0.000 0.235 76 L C 2.763 179.598 176.870 -0.059 0.000 1.197 76 L CA 0.516 55.335 54.840 -0.034 0.000 0.992 76 L CB -0.162 41.839 42.059 -0.097 0.000 1.263 76 L HN 0.639 nan 8.230 nan 0.000 0.484 77 A N 0.907 123.742 122.820 0.024 0.000 1.986 77 A HA -0.232 4.089 4.320 0.002 0.000 0.220 77 A C 2.587 180.167 177.584 -0.006 0.000 1.171 77 A CA 1.904 53.993 52.037 0.086 0.000 0.640 77 A CB -0.285 18.839 19.000 0.207 0.000 0.811 77 A HN 0.468 nan 8.150 nan 0.000 0.451 78 A N -0.557 122.257 122.820 -0.010 0.000 1.978 78 A HA -0.024 4.297 4.320 0.002 0.000 0.220 78 A C 2.202 179.746 177.584 -0.067 0.000 1.170 78 A CA 1.822 53.846 52.037 -0.021 0.000 0.636 78 A CB -0.867 18.129 19.000 -0.007 0.000 0.810 78 A HN 0.435 nan 8.150 nan 0.000 0.448 79 V N -0.959 118.887 119.914 -0.113 0.000 2.343 79 V HA -0.263 3.858 4.120 0.002 0.000 0.247 79 V C 2.520 178.485 176.094 -0.214 0.000 1.051 79 V CA 2.332 64.540 62.300 -0.154 0.000 1.036 79 V CB -0.587 31.094 31.823 -0.237 0.000 0.654 79 V HN 0.644 nan 8.190 nan 0.000 0.451 80 M N -0.593 118.808 119.600 -0.331 0.000 2.334 80 M HA -0.016 4.465 4.480 0.002 0.000 0.266 80 M C 2.086 178.179 176.300 -0.344 0.000 1.082 80 M CA 1.427 56.437 55.300 -0.484 0.000 1.141 80 M CB -0.588 31.395 32.600 -1.029 0.000 1.380 80 M HN 0.279 nan 8.290 nan 0.000 0.440 81 Q N -0.359 119.334 119.800 -0.178 0.000 2.112 81 Q HA -0.194 4.147 4.340 0.002 0.000 0.206 81 Q C 2.025 178.013 176.000 -0.021 0.000 0.987 81 Q CA 1.932 57.732 55.803 -0.005 0.000 0.858 81 Q CB -0.474 28.292 28.738 0.047 0.000 0.905 81 Q HN 0.672 nan 8.270 nan 0.000 0.420 82 A N 0.914 123.707 122.820 -0.045 0.000 1.972 82 A HA -0.205 4.116 4.320 0.002 0.000 0.219 82 A C 2.025 179.592 177.584 -0.028 0.000 1.169 82 A CA 1.203 53.223 52.037 -0.029 0.000 0.635 82 A CB -0.217 18.764 19.000 -0.031 0.000 0.810 82 A HN 0.273 nan 8.150 nan 0.000 0.446 83 Q N -0.379 119.390 119.800 -0.052 0.000 2.137 83 Q HA 0.047 4.388 4.340 0.002 0.000 0.198 83 Q C 2.288 178.282 176.000 -0.011 0.000 0.960 83 Q CA 1.450 57.234 55.803 -0.032 0.000 0.847 83 Q CB -0.923 27.788 28.738 -0.044 0.000 0.915 83 Q HN 0.622 nan 8.270 nan 0.000 0.448 84 A N 1.086 123.900 122.820 -0.011 0.000 1.930 84 A HA -0.100 4.221 4.320 0.002 0.000 0.217 84 A C 2.401 180.003 177.584 0.030 0.000 1.175 84 A CA 1.485 53.539 52.037 0.028 0.000 0.627 84 A CB -0.469 18.582 19.000 0.086 0.000 0.815 84 A HN 0.306 nan 8.150 nan 0.000 0.443 85 S N -0.001 115.712 115.700 0.022 0.000 2.419 85 S HA -0.088 4.383 4.470 0.002 0.000 0.235 85 S C 1.467 176.076 174.600 0.015 0.000 1.019 85 S CA 1.359 59.570 58.200 0.019 0.000 0.982 85 S CB -0.391 62.817 63.200 0.014 0.000 0.789 85 S HN 0.557 nan 8.310 nan 0.000 0.490 86 L N 0.603 121.834 121.223 0.013 0.000 2.591 86 L HA 0.242 4.583 4.340 0.002 0.000 0.228 86 L C 0.100 176.979 176.870 0.015 0.000 1.133 86 L CA 0.181 55.028 54.840 0.012 0.000 0.880 86 L CB -0.325 41.740 42.059 0.011 0.000 1.033 86 L HN 0.161 nan 8.230 nan 0.000 0.450 87 L N 0.109 121.343 121.223 0.019 0.000 2.309 87 L HA 0.334 4.675 4.340 0.002 0.000 0.282 87 L C 0.672 177.553 176.870 0.018 0.000 1.036 87 L CA -0.439 54.414 54.840 0.022 0.000 0.806 87 L CB 1.703 43.780 42.059 0.030 0.000 1.220 87 L HN 0.097 nan 8.230 nan 0.000 0.429 88 S N 0.090 115.799 115.700 0.015 0.000 2.624 88 S HA 0.129 4.600 4.470 0.002 0.000 0.263 88 S C 0.544 175.152 174.600 0.013 0.000 1.287 88 S CA -0.713 57.494 58.200 0.012 0.000 0.990 88 S CB 1.286 64.491 63.200 0.009 0.000 0.950 88 S HN 0.592 nan 8.310 nan 0.000 0.561 89 D N 0.937 121.343 120.400 0.010 0.000 2.133 89 D HA -0.102 4.539 4.640 0.002 0.000 0.195 89 D C 1.328 177.636 176.300 0.012 0.000 0.997 89 D CA 1.539 55.545 54.000 0.009 0.000 0.840 89 D CB -0.449 40.355 40.800 0.006 0.000 0.947 89 D HN 0.612 nan 8.370 nan 0.000 0.452 90 D N 0.481 120.887 120.400 0.011 0.000 2.117 90 D HA -0.118 4.523 4.640 0.002 0.000 0.197 90 D C 1.581 177.891 176.300 0.016 0.000 0.987 90 D CA 0.810 54.817 54.000 0.011 0.000 0.829 90 D CB -0.287 40.517 40.800 0.007 0.000 0.961 90 D HN 0.173 nan 8.370 nan 0.000 0.460 91 D N 0.289 120.699 120.400 0.017 0.000 2.116 91 D HA -0.128 4.513 4.640 0.002 0.000 0.193 91 D C 2.304 178.626 176.300 0.038 0.000 0.998 91 D CA 0.536 54.550 54.000 0.023 0.000 0.836 91 D CB -0.279 40.535 40.800 0.024 0.000 0.951 91 D HN 0.288 nan 8.370 nan 0.000 0.449 92 I N 1.087 121.678 120.570 0.035 0.000 2.226 92 I HA -0.255 3.916 4.170 0.002 0.000 0.245 92 I C 2.493 178.638 176.117 0.046 0.000 1.100 92 I CA 1.032 62.356 61.300 0.041 0.000 1.374 92 I CB -0.190 37.825 38.000 0.025 0.000 1.057 92 I HN -0.073 nan 8.210 nan 0.000 0.413 93 A N 0.974 123.815 122.820 0.034 0.000 1.930 93 A HA -0.185 4.136 4.320 0.002 0.000 0.217 93 A C 2.041 179.654 177.584 0.048 0.000 1.175 93 A CA 1.742 53.801 52.037 0.036 0.000 0.627 93 A CB -0.571 18.444 19.000 0.024 0.000 0.815 93 A HN 0.411 nan 8.150 nan 0.000 0.443 94 N N 0.239 118.965 118.700 0.044 0.000 2.142 94 N HA -0.064 4.677 4.740 0.002 0.000 0.186 94 N C 1.642 177.200 175.510 0.080 0.000 1.023 94 N CA 1.260 54.337 53.050 0.044 0.000 0.852 94 N CB -0.534 37.963 38.487 0.017 0.000 0.998 94 N HN 0.478 nan 8.380 nan 0.000 0.424 95 L N 0.847 122.131 121.223 0.101 0.000 2.046 95 L HA -0.105 4.236 4.340 0.002 0.000 0.208 95 L C 2.429 179.446 176.870 0.244 0.000 1.077 95 L CA 1.179 56.134 54.840 0.191 0.000 0.747 95 L CB -0.480 41.708 42.059 0.216 0.000 0.896 95 L HN 0.111 nan 8.230 nan 0.000 0.432 96 A N -0.051 122.865 122.820 0.160 0.000 1.902 96 A HA -0.183 4.138 4.320 0.002 0.000 0.217 96 A C 2.531 180.184 177.584 0.114 0.000 1.181 96 A CA 1.782 53.900 52.037 0.135 0.000 0.623 96 A CB -0.782 18.264 19.000 0.077 0.000 0.818 96 A HN 0.396 nan 8.150 nan 0.000 0.443 97 A N -1.478 121.399 122.820 0.095 0.000 1.902 97 A HA -0.080 4.241 4.320 0.002 0.000 0.217 97 A C 2.142 179.774 177.584 0.080 0.000 1.181 97 A CA 1.732 53.813 52.037 0.074 0.000 0.623 97 A CB -0.795 18.243 19.000 0.063 0.000 0.818 97 A HN 0.734 nan 8.150 nan 0.000 0.443 98 Y N -0.731 119.539 120.300 -0.049 0.000 2.070 98 Y HA -0.250 4.300 4.550 0.000 0.000 0.279 98 Y C 2.192 177.998 175.900 -0.157 0.000 1.134 98 Y CA 1.831 59.843 58.100 -0.147 0.000 1.113 98 Y CB -0.920 37.376 38.460 -0.275 0.000 0.981 98 Y HN 0.351 nan 8.280 nan 0.000 0.487 99 Y N 0.522 120.687 120.300 -0.224 0.000 2.224 99 Y HA -0.210 4.341 4.550 0.001 0.000 0.289 99 Y C 3.031 178.805 175.900 -0.210 0.000 1.146 99 Y CA 1.838 59.740 58.100 -0.329 0.000 1.182 99 Y CB -0.977 37.401 38.460 -0.137 0.000 0.983 99 Y HN 0.330 nan 8.280 nan 0.000 0.524 100 S N -1.245 114.476 115.700 0.035 0.000 2.453 100 S HA -0.136 4.335 4.470 0.002 0.000 0.231 100 S C 1.948 176.536 174.600 -0.021 0.000 1.005 100 S CA 0.913 59.128 58.200 0.025 0.000 0.949 100 S CB -0.747 62.479 63.200 0.043 0.000 0.774 100 S HN 0.451 nan 8.310 nan 0.000 0.510 101 S N 0.909 116.567 115.700 -0.069 0.000 2.528 101 S HA 0.313 4.784 4.470 0.002 0.000 0.219 101 S C 0.755 175.302 174.600 -0.087 0.000 0.985 101 S CA -0.534 57.630 58.200 -0.060 0.000 0.914 101 S CB -0.655 62.520 63.200 -0.041 0.000 0.776 101 S HN 0.480 nan 8.310 nan 0.000 0.526 102 L N 0.000 121.135 121.223 -0.147 0.000 0.000 102 L HA 0.000 4.341 4.340 0.002 0.000 0.000 102 L CA 0.000 54.764 54.840 -0.127 0.000 0.000 102 L CB 0.000 41.949 42.059 -0.183 0.000 0.000 102 L HN 0.000 nan 8.230 nan 0.000 0.000