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_T 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 0.000 174.917 174.900 0.029 0.000 0.946 22 G CA 0.000 45.118 45.100 0.029 0.000 0.502 23 D N 0.667 121.083 120.400 0.027 0.000 2.441 23 D HA 0.585 5.225 4.640 -0.000 0.000 0.231 23 D C 1.188 177.505 176.300 0.028 0.000 1.073 23 D CA 0.192 54.205 54.000 0.021 0.000 0.850 23 D CB 1.474 42.280 40.800 0.009 0.000 1.062 23 D HN 0.530 nan 8.370 nan 0.000 0.524 24 A N 3.889 126.736 122.820 0.044 0.000 1.933 24 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 24 A C 2.083 179.695 177.584 0.046 0.000 1.175 24 A CA 1.820 53.907 52.037 0.082 0.000 0.628 24 A CB -0.583 18.473 19.000 0.094 0.000 0.814 24 A HN 0.643 nan 8.150 nan 0.000 0.444 25 A N -0.186 122.640 122.820 0.011 0.000 1.902 25 A HA 0.170 4.490 4.320 -0.000 0.000 0.217 25 A C 2.478 180.015 177.584 -0.078 0.000 1.181 25 A CA 2.019 54.037 52.037 -0.032 0.000 0.623 25 A CB -0.937 18.052 19.000 -0.019 0.000 0.818 25 A HN 1.057 nan 8.150 nan 0.000 0.443 26 A N -0.581 122.209 122.820 -0.050 0.000 1.969 26 A HA 0.182 4.501 4.320 -0.000 0.000 0.218 26 A C 2.339 179.867 177.584 -0.093 0.000 1.169 26 A CA 1.754 53.756 52.037 -0.058 0.000 0.635 26 A CB -1.189 17.794 19.000 -0.028 0.000 0.810 26 A HN 0.671 nan 8.150 nan 0.000 0.445 27 G N -0.825 107.921 108.800 -0.091 0.000 2.402 27 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 27 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 27 G C 1.579 176.229 174.900 -0.416 0.000 1.162 27 G CA 1.042 46.069 45.100 -0.123 0.000 0.777 27 G HN 0.602 nan 8.290 nan 0.000 0.539 28 Q N 0.230 119.631 119.800 -0.666 0.000 2.077 28 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 28 Q C 2.664 178.349 176.000 -0.525 0.000 0.989 28 Q CA 1.927 57.095 55.803 -1.058 0.000 0.853 28 Q CB -0.379 27.972 28.738 -0.644 0.000 0.907 28 Q HN 0.415 nan 8.270 nan 0.000 0.418 29 A N -0.216 122.431 122.820 -0.289 0.000 2.172 29 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 29 A C 1.819 179.324 177.584 -0.131 0.000 1.154 29 A CA 1.479 53.414 52.037 -0.170 0.000 0.701 29 A CB -0.186 18.750 19.000 -0.108 0.000 0.789 29 A HN 0.227 nan 8.150 nan 0.000 0.465 30 K N -0.705 119.606 120.400 -0.148 0.000 2.354 30 K HA 0.393 4.713 4.320 -0.000 0.000 0.194 30 K C 1.347 177.920 176.600 -0.044 0.000 1.038 30 K CA 0.882 57.127 56.287 -0.071 0.000 1.052 30 K CB -0.109 32.365 32.500 -0.043 0.000 0.861 30 K HN 0.204 nan 8.250 nan 0.000 0.535 31 A N -0.040 122.715 122.820 -0.108 0.000 2.251 31 A HA 0.327 4.647 4.320 -0.000 0.000 0.209 31 A C 1.957 179.581 177.584 0.067 0.000 1.187 31 A CA 0.793 52.827 52.037 -0.006 0.000 0.823 31 A CB -0.401 18.496 19.000 -0.171 0.000 0.846 31 A HN 0.311 nan 8.150 nan 0.000 0.486 32 A N -0.483 122.348 122.820 0.018 0.000 1.873 32 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 32 A C 2.170 179.794 177.584 0.067 0.000 1.186 32 A CA 1.635 53.695 52.037 0.039 0.000 0.616 32 A CB -0.951 18.055 19.000 0.011 0.000 0.823 32 A HN 0.620 nan 8.150 nan 0.000 0.442 33 V N -0.042 119.908 119.914 0.060 0.000 2.392 33 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 33 V C 2.494 178.651 176.094 0.104 0.000 1.059 33 V CA 2.423 64.763 62.300 0.066 0.000 1.051 33 V CB -0.820 31.032 31.823 0.047 0.000 0.658 33 V HN 0.734 nan 8.190 nan 0.000 0.455 34 C N 0.389 119.785 119.300 0.160 0.000 2.411 34 C HA -0.051 4.408 4.460 -0.000 0.000 0.279 34 C C 2.959 178.106 174.990 0.261 0.000 1.288 34 C CA 0.666 59.835 59.018 0.251 0.000 1.764 34 C CB -1.781 26.160 27.740 0.335 0.000 1.974 34 C HN 0.677 nan 8.230 nan 0.000 0.498 35 A N 0.628 123.582 122.820 0.223 0.000 2.067 35 A HA 0.232 4.551 4.320 -0.000 0.000 0.219 35 A C 2.337 179.995 177.584 0.123 0.000 1.158 35 A CA 1.563 53.721 52.037 0.201 0.000 0.661 35 A CB -0.587 18.514 19.000 0.168 0.000 0.801 35 A HN 0.570 nan 8.150 nan 0.000 0.452 36 A N -1.398 121.476 122.820 0.090 0.000 1.933 36 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 36 A C 2.072 179.670 177.584 0.023 0.000 1.175 36 A CA 1.815 53.880 52.037 0.046 0.000 0.628 36 A CB -0.766 18.255 19.000 0.035 0.000 0.814 36 A HN 0.587 nan 8.150 nan 0.000 0.444 37 C N -2.726 116.579 119.300 0.009 0.000 2.935 37 C HA 0.268 4.728 4.460 -0.000 0.000 0.308 37 C C 1.695 176.614 174.990 -0.119 0.000 1.263 37 C CA 0.013 59.002 59.018 -0.048 0.000 1.738 37 C CB -0.739 26.922 27.740 -0.131 0.000 2.237 37 C HN 0.665 nan 8.230 nan 0.000 0.600 38 H N 0.498 119.630 119.070 0.104 0.000 2.672 38 H HA 0.343 4.900 4.556 0.002 0.000 0.277 38 H C 1.140 176.516 175.328 0.081 0.000 1.074 38 H CA 1.114 57.203 56.048 0.068 0.000 1.173 38 H CB 0.390 30.130 29.762 -0.037 0.000 1.558 38 H HN 0.516 nan 8.280 nan 0.000 0.539 39 G N 0.255 109.158 108.800 0.171 0.000 2.675 39 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 39 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 39 G C 0.896 175.895 174.900 0.165 0.000 1.215 39 G CA -0.191 44.990 45.100 0.135 0.000 0.777 39 G HN 0.325 nan 8.290 nan 0.000 0.638 40 A N 0.210 123.103 122.820 0.121 0.000 1.948 40 A HA 0.113 4.433 4.320 -0.000 0.000 0.220 40 A C 1.541 179.218 177.584 0.155 0.000 1.177 40 A CA 2.617 54.727 52.037 0.121 0.000 0.636 40 A CB -0.362 18.685 19.000 0.080 0.000 0.815 40 A HN 1.628 nan 8.150 nan 0.000 0.449 41 D N -3.951 116.538 120.400 0.149 0.000 2.891 41 D HA 0.425 5.065 4.640 -0.000 0.000 0.332 41 D C 0.715 177.123 176.300 0.180 0.000 1.369 41 D CA 0.311 54.397 54.000 0.144 0.000 0.827 41 D CB -0.124 40.723 40.800 0.079 0.000 1.141 41 D HN 0.505 nan 8.370 nan 0.000 0.464 42 G N 0.761 109.739 108.800 0.295 0.000 2.168 42 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.263 42 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.263 42 G C -0.221 174.759 174.900 0.134 0.000 0.977 42 G CA -0.281 44.978 45.100 0.265 0.000 0.659 42 G HN 0.412 nan 8.290 nan 0.000 0.533 43 N N 1.113 119.886 118.700 0.122 0.000 2.437 43 N HA 0.610 5.350 4.740 -0.000 0.000 0.259 43 N C 0.442 176.009 175.510 0.095 0.000 0.983 43 N CA 0.582 53.685 53.050 0.089 0.000 0.937 43 N CB 1.565 40.090 38.487 0.063 0.000 1.122 43 N HN 0.590 nan 8.380 nan 0.000 0.499 44 A N 1.145 124.026 122.820 0.102 0.000 2.304 44 A HA 0.454 4.774 4.320 -0.000 0.000 0.271 44 A C 1.114 178.728 177.584 0.051 0.000 1.091 44 A CA -0.154 51.944 52.037 0.101 0.000 0.812 44 A CB 0.314 19.404 19.000 0.151 0.000 1.056 44 A HN 0.702 nan 8.150 nan 0.000 0.489 45 T N -1.370 113.190 114.554 0.011 0.000 2.969 45 T HA 0.288 4.638 4.350 -0.000 0.000 0.258 45 T C 0.397 175.049 174.700 -0.081 0.000 0.962 45 T CA 0.017 62.104 62.100 -0.023 0.000 0.903 45 T CB -0.454 68.402 68.868 -0.020 0.000 1.177 45 T HN 0.394 nan 8.240 nan 0.000 0.511 46 I N 3.687 124.161 120.570 -0.161 0.000 2.533 46 I HA 0.249 4.418 4.170 -0.000 0.000 0.284 46 I C -2.284 173.684 176.117 -0.247 0.000 1.109 46 I CA -2.274 58.826 61.300 -0.335 0.000 1.412 46 I CB 0.581 38.107 38.000 -0.790 0.000 1.396 46 I HN -0.013 nan 8.210 nan 0.000 0.543 47 P HA 0.016 nan 4.420 nan 0.000 0.262 47 P C 0.795 178.098 177.300 0.004 0.000 1.182 47 P CA 0.653 63.712 63.100 -0.068 0.000 0.761 47 P CB 0.581 32.248 31.700 -0.055 0.000 0.795 48 G N 1.175 110.024 108.800 0.082 0.000 2.205 48 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.261 48 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.261 48 G C -0.155 174.924 174.900 0.299 0.000 0.980 48 G CA -0.261 44.938 45.100 0.164 0.000 0.632 48 G HN 0.397 nan 8.290 nan 0.000 0.533 49 Y N 1.983 122.277 120.300 -0.010 0.000 2.320 49 Y HA 0.565 5.114 4.550 -0.003 0.000 0.324 49 Y C -1.393 174.527 175.900 0.033 0.000 1.190 49 Y CA -2.718 55.372 58.100 -0.017 0.000 1.215 49 Y CB 1.076 39.482 38.460 -0.091 0.000 1.221 49 Y HN 0.055 nan 8.280 nan 0.000 0.486 50 P HA 0.201 nan 4.420 nan 0.000 0.286 50 P C -0.915 176.505 177.300 0.200 0.000 1.261 50 P CA -0.574 62.627 63.100 0.168 0.000 0.821 50 P CB 1.191 32.971 31.700 0.134 0.000 1.013 51 N N 1.740 120.507 118.700 0.111 0.000 2.508 51 N HA 0.114 4.854 4.740 -0.000 0.000 0.264 51 N C 0.983 176.486 175.510 -0.012 0.000 1.216 51 N CA -0.102 52.989 53.050 0.069 0.000 0.943 51 N CB 0.736 39.252 38.487 0.048 0.000 1.113 51 N HN 0.434 nan 8.380 nan 0.000 0.447 52 L N 0.023 121.186 121.223 -0.100 0.000 2.701 52 L HA 0.191 4.531 4.340 -0.000 0.000 0.238 52 L C 0.915 177.759 176.870 -0.044 0.000 1.106 52 L CA -0.066 54.642 54.840 -0.220 0.000 0.898 52 L CB 0.071 41.695 42.059 -0.725 0.000 1.188 52 L HN 0.423 nan 8.230 nan 0.000 0.508 53 K N 1.593 122.016 120.400 0.038 0.000 2.419 53 K HA 0.147 4.467 4.320 -0.000 0.000 0.282 53 K C 1.055 177.676 176.600 0.035 0.000 1.056 53 K CA 0.974 57.309 56.287 0.080 0.000 1.035 53 K CB 0.174 32.709 32.500 0.058 0.000 0.921 53 K HN 0.230 nan 8.250 nan 0.000 0.472 54 G N 2.504 111.321 108.800 0.030 0.000 2.148 54 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.254 54 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.254 54 G C -0.038 174.873 174.900 0.017 0.000 0.981 54 G CA 0.531 45.636 45.100 0.008 0.000 0.670 54 G HN 0.683 nan 8.290 nan 0.000 0.528 55 Q N 0.515 120.336 119.800 0.035 0.000 2.394 55 Q HA 0.429 4.769 4.340 -0.000 0.000 0.248 55 Q C 0.610 176.647 176.000 0.062 0.000 0.992 55 Q CA -0.038 55.788 55.803 0.039 0.000 0.888 55 Q CB 0.293 29.073 28.738 0.070 0.000 1.257 55 Q HN 0.496 nan 8.270 nan 0.000 0.462 56 N N 1.505 120.238 118.700 0.054 0.000 2.359 56 N HA -0.127 4.613 4.740 -0.000 0.000 0.261 56 N C 0.624 176.211 175.510 0.129 0.000 1.267 56 N CA 0.635 53.730 53.050 0.074 0.000 0.864 56 N CB 0.520 39.036 38.487 0.049 0.000 1.063 56 N HN 0.780 nan 8.380 nan 0.000 0.474 57 E N 1.931 122.185 120.200 0.089 0.000 2.038 57 E HA -0.294 4.056 4.350 -0.000 0.000 0.195 57 E C 0.961 177.613 176.600 0.085 0.000 1.000 57 E CA 1.172 57.623 56.400 0.085 0.000 0.803 57 E CB 0.112 29.848 29.700 0.061 0.000 0.750 57 E HN 0.676 nan 8.360 nan 0.000 0.448 58 Q N -0.618 119.231 119.800 0.083 0.000 2.291 58 Q HA -0.149 4.191 4.340 -0.000 0.000 0.205 58 Q C 1.720 177.768 176.000 0.080 0.000 0.970 58 Q CA 0.918 56.760 55.803 0.065 0.000 0.876 58 Q CB -0.350 28.421 28.738 0.054 0.000 0.935 58 Q HN 0.486 nan 8.270 nan 0.000 0.455 59 Y N 0.612 120.915 120.300 0.004 0.000 2.200 59 Y HA -0.135 4.415 4.550 -0.000 0.000 0.290 59 Y C 1.927 177.828 175.900 0.003 0.000 1.137 59 Y CA 1.059 59.158 58.100 -0.002 0.000 1.163 59 Y CB -0.180 38.278 38.460 -0.005 0.000 0.988 59 Y HN 0.001 nan 8.280 nan 0.000 0.518 60 I N -1.079 119.510 120.570 0.031 0.000 2.179 60 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 60 I C 2.228 178.286 176.117 -0.098 0.000 1.088 60 I CA 1.312 62.583 61.300 -0.048 0.000 1.357 60 I CB -0.551 37.480 38.000 0.051 0.000 1.051 60 I HN 0.073 nan 8.210 nan 0.000 0.409 61 V N 0.916 120.804 119.914 -0.045 0.000 2.287 61 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 61 V C 2.657 178.696 176.094 -0.091 0.000 1.053 61 V CA 2.335 64.611 62.300 -0.041 0.000 1.027 61 V CB -0.928 30.890 31.823 -0.009 0.000 0.646 61 V HN 0.619 nan 8.190 nan 0.000 0.447 62 S N 1.200 116.816 115.700 -0.140 0.000 2.368 62 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 62 S C 2.146 176.598 174.600 -0.246 0.000 1.029 62 S CA 1.653 59.755 58.200 -0.164 0.000 0.988 62 S CB -0.758 62.356 63.200 -0.145 0.000 0.838 62 S HN 0.733 nan 8.310 nan 0.000 0.462 63 S N 2.597 118.052 115.700 -0.409 0.000 2.368 63 S HA 0.028 4.498 4.470 -0.000 0.000 0.224 63 S C 1.926 176.425 174.600 -0.168 0.000 1.029 63 S CA 1.044 58.986 58.200 -0.430 0.000 0.988 63 S CB -1.007 61.807 63.200 -0.644 0.000 0.838 63 S HN 0.564 nan 8.310 nan 0.000 0.462 64 I N 1.923 122.475 120.570 -0.030 0.000 2.179 64 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 64 I C 2.719 178.874 176.117 0.063 0.000 1.088 64 I CA 1.438 62.811 61.300 0.121 0.000 1.357 64 I CB -0.371 37.661 38.000 0.053 0.000 1.051 64 I HN 0.260 nan 8.210 nan 0.000 0.409 65 K N 0.905 121.292 120.400 -0.022 0.000 2.152 65 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 65 K C 2.246 178.804 176.600 -0.070 0.000 1.048 65 K CA 1.501 57.767 56.287 -0.034 0.000 0.933 65 K CB -0.257 32.215 32.500 -0.047 0.000 0.721 65 K HN 0.357 nan 8.250 nan 0.000 0.447 66 A N 0.501 123.224 122.820 -0.161 0.000 1.898 66 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 66 A C 1.811 179.246 177.584 -0.247 0.000 1.181 66 A CA 1.223 53.115 52.037 -0.241 0.000 0.620 66 A CB -0.677 18.101 19.000 -0.370 0.000 0.819 66 A HN 0.239 nan 8.150 nan 0.000 0.442 67 Y N -0.013 120.251 120.300 -0.060 0.000 2.145 67 Y HA -0.191 4.360 4.550 0.002 0.000 0.286 67 Y C 2.410 178.290 175.900 -0.034 0.000 1.145 67 Y CA 1.806 59.878 58.100 -0.046 0.000 1.148 67 Y CB -0.426 38.006 38.460 -0.048 0.000 0.981 67 Y HN 0.283 nan 8.280 nan 0.000 0.507 68 K N 0.092 120.558 120.400 0.110 0.000 2.063 68 K HA -0.160 4.159 4.320 -0.000 0.000 0.208 68 K C 1.020 177.635 176.600 0.026 0.000 1.048 68 K CA 1.591 57.913 56.287 0.060 0.000 0.928 68 K CB -0.088 32.435 32.500 0.038 0.000 0.713 68 K HN 0.233 nan 8.250 nan 0.000 0.442 69 N N 1.075 119.774 118.700 -0.002 0.000 2.370 69 N HA -0.019 4.721 4.740 -0.000 0.000 0.198 69 N C -0.613 174.886 175.510 -0.018 0.000 1.156 69 N CA 0.372 53.413 53.050 -0.015 0.000 0.839 69 N CB 0.676 39.144 38.487 -0.032 0.000 0.989 69 N HN 0.104 nan 8.380 nan 0.000 0.468 70 K N -0.136 120.259 120.400 -0.007 0.000 3.130 70 K HA -0.220 4.100 4.320 -0.000 0.000 0.282 70 K C 0.272 176.850 176.600 -0.038 0.000 1.145 70 K CA 0.627 56.910 56.287 -0.007 0.000 0.831 70 K CB -1.947 30.555 32.500 0.004 0.000 1.226 70 K HN 0.515 nan 8.250 nan 0.000 0.478 71 E N 0.333 120.486 120.200 -0.078 0.000 2.435 71 E HA -0.010 4.339 4.350 -0.000 0.000 0.195 71 E C 0.156 176.675 176.600 -0.136 0.000 1.029 71 E CA 0.273 56.616 56.400 -0.095 0.000 0.865 71 E CB 0.200 29.839 29.700 -0.102 0.000 0.833 71 E HN 0.308 nan 8.360 nan 0.000 0.510 72 R N 0.516 120.899 120.500 -0.195 0.000 2.387 72 R HA 0.463 4.803 4.340 -0.000 0.000 0.314 72 R C -0.699 175.585 176.300 -0.027 0.000 0.958 72 R CA -0.246 55.749 56.100 -0.175 0.000 0.846 72 R CB 2.071 32.121 30.300 -0.418 0.000 1.147 72 R HN -0.150 nan 8.270 nan 0.000 0.447 73 S N 0.274 115.977 115.700 0.005 0.000 2.618 73 S HA 0.826 5.296 4.470 -0.000 0.000 0.277 73 S C -0.782 173.839 174.600 0.035 0.000 1.138 73 S CA -0.411 57.807 58.200 0.030 0.000 0.844 73 S CB 2.287 65.493 63.200 0.010 0.000 1.127 73 S HN 0.942 nan 8.310 nan 0.000 0.474 74 G N 0.414 109.235 108.800 0.034 0.000 3.172 74 G HA2 0.427 4.386 3.960 -0.000 0.000 0.686 74 G HA3 0.427 4.386 3.960 -0.000 0.000 0.686 74 G C 0.571 175.490 174.900 0.032 0.000 1.009 74 G CA -0.123 44.994 45.100 0.028 0.000 0.787 74 G HN 1.883 nan 8.290 nan 0.000 0.559 75 G N 1.070 109.885 108.800 0.025 0.000 2.561 75 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.289 75 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.289 75 G C 1.498 176.406 174.900 0.014 0.000 1.169 75 G CA 0.742 45.856 45.100 0.023 0.000 0.980 75 G HN 1.663 nan 8.290 nan 0.000 0.550 76 L N 1.167 122.393 121.223 0.005 0.000 2.127 76 L HA -0.060 4.280 4.340 -0.000 0.000 0.211 76 L C 3.516 180.346 176.870 -0.066 0.000 1.089 76 L CA 2.102 56.911 54.840 -0.052 0.000 0.757 76 L CB -0.881 41.128 42.059 -0.083 0.000 0.899 76 L HN 0.791 nan 8.230 nan 0.000 0.434 77 A N 0.064 122.902 122.820 0.030 0.000 1.972 77 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 77 A C 2.513 180.127 177.584 0.050 0.000 1.169 77 A CA 1.615 53.730 52.037 0.130 0.000 0.635 77 A CB -0.524 18.620 19.000 0.240 0.000 0.810 77 A HN 0.424 nan 8.150 nan 0.000 0.446 78 A N -0.579 122.255 122.820 0.023 0.000 2.019 78 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 78 A C 2.158 179.722 177.584 -0.033 0.000 1.164 78 A CA 1.647 53.691 52.037 0.010 0.000 0.644 78 A CB -0.717 18.290 19.000 0.012 0.000 0.805 78 A HN 0.370 nan 8.150 nan 0.000 0.449 79 V N -0.897 118.971 119.914 -0.077 0.000 2.358 79 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 79 V C 2.514 178.509 176.094 -0.165 0.000 1.047 79 V CA 2.276 64.512 62.300 -0.108 0.000 1.035 79 V CB -0.548 31.187 31.823 -0.146 0.000 0.658 79 V HN 0.649 nan 8.190 nan 0.000 0.452 80 M N -0.397 119.035 119.600 -0.280 0.000 2.288 80 M HA -0.057 4.423 4.480 -0.000 0.000 0.266 80 M C 2.094 178.241 176.300 -0.254 0.000 1.072 80 M CA 1.497 56.547 55.300 -0.415 0.000 1.132 80 M CB -0.634 31.382 32.600 -0.973 0.000 1.386 80 M HN 0.302 nan 8.290 nan 0.000 0.432 81 Q N -0.297 119.448 119.800 -0.090 0.000 2.062 81 Q HA -0.238 4.102 4.340 -0.000 0.000 0.209 81 Q C 2.054 178.059 176.000 0.009 0.000 0.996 81 Q CA 2.216 58.048 55.803 0.049 0.000 0.859 81 Q CB -0.577 28.207 28.738 0.077 0.000 0.920 81 Q HN 0.686 nan 8.270 nan 0.000 0.415 82 A N 0.561 123.372 122.820 -0.015 0.000 1.930 82 A HA -0.197 4.122 4.320 -0.000 0.000 0.217 82 A C 2.033 179.610 177.584 -0.012 0.000 1.175 82 A CA 1.148 53.179 52.037 -0.009 0.000 0.627 82 A CB -0.289 18.704 19.000 -0.011 0.000 0.815 82 A HN 0.264 nan 8.150 nan 0.000 0.443 83 Q N -0.572 119.210 119.800 -0.031 0.000 2.119 83 Q HA -0.064 4.276 4.340 -0.000 0.000 0.201 83 Q C 2.380 178.376 176.000 -0.007 0.000 0.972 83 Q CA 1.456 57.247 55.803 -0.021 0.000 0.847 83 Q CB -0.589 28.127 28.738 -0.037 0.000 0.903 83 Q HN 0.662 nan 8.270 nan 0.000 0.433 84 A N 0.466 123.282 122.820 -0.008 0.000 1.969 84 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 84 A C 2.371 179.973 177.584 0.030 0.000 1.169 84 A CA 1.403 53.455 52.037 0.026 0.000 0.635 84 A CB -0.319 18.729 19.000 0.080 0.000 0.810 84 A HN 0.268 nan 8.150 nan 0.000 0.445 85 S N -0.066 115.649 115.700 0.025 0.000 2.442 85 S HA -0.032 4.438 4.470 -0.000 0.000 0.236 85 S C 1.428 176.037 174.600 0.016 0.000 1.007 85 S CA 1.089 59.301 58.200 0.021 0.000 0.965 85 S CB -0.359 62.852 63.200 0.017 0.000 0.773 85 S HN 0.563 nan 8.310 nan 0.000 0.504 86 L N 0.713 121.945 121.223 0.014 0.000 2.599 86 L HA 0.237 4.577 4.340 -0.000 0.000 0.230 86 L C 0.109 176.987 176.870 0.015 0.000 1.141 86 L CA 0.221 55.068 54.840 0.012 0.000 0.877 86 L CB -0.362 41.704 42.059 0.011 0.000 1.009 86 L HN 0.166 nan 8.230 nan 0.000 0.447 87 L N 0.305 121.539 121.223 0.018 0.000 2.295 87 L HA 0.318 4.658 4.340 -0.000 0.000 0.285 87 L C 0.628 177.509 176.870 0.017 0.000 1.035 87 L CA -0.389 54.464 54.840 0.021 0.000 0.806 87 L CB 1.757 43.832 42.059 0.027 0.000 1.214 87 L HN 0.113 nan 8.230 nan 0.000 0.426 88 S N 0.210 115.919 115.700 0.015 0.000 2.632 88 S HA 0.150 4.620 4.470 -0.000 0.000 0.267 88 S C 0.601 175.209 174.600 0.014 0.000 1.276 88 S CA -0.807 57.400 58.200 0.012 0.000 0.998 88 S CB 1.378 64.584 63.200 0.009 0.000 0.953 88 S HN 0.583 nan 8.310 nan 0.000 0.547 89 D N 0.945 121.351 120.400 0.011 0.000 2.158 89 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 89 D C 1.263 177.571 176.300 0.014 0.000 0.995 89 D CA 1.418 55.425 54.000 0.011 0.000 0.846 89 D CB -0.344 40.460 40.800 0.007 0.000 0.941 89 D HN 0.598 nan 8.370 nan 0.000 0.456 90 D N 0.650 121.057 120.400 0.012 0.000 2.084 90 D HA -0.124 4.515 4.640 -0.000 0.000 0.194 90 D C 1.598 177.909 176.300 0.018 0.000 0.990 90 D CA 0.824 54.832 54.000 0.013 0.000 0.826 90 D CB -0.258 40.548 40.800 0.009 0.000 0.971 90 D HN 0.158 nan 8.370 nan 0.000 0.453 91 D N 0.430 120.840 120.400 0.018 0.000 2.116 91 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 91 D C 2.323 178.646 176.300 0.039 0.000 0.998 91 D CA 0.540 54.555 54.000 0.024 0.000 0.836 91 D CB -0.366 40.448 40.800 0.023 0.000 0.951 91 D HN 0.295 nan 8.370 nan 0.000 0.449 92 I N 1.249 121.840 120.570 0.035 0.000 2.163 92 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 92 I C 2.556 178.702 176.117 0.049 0.000 1.085 92 I CA 1.313 62.637 61.300 0.041 0.000 1.347 92 I CB -0.303 37.713 38.000 0.026 0.000 1.044 92 I HN -0.068 nan 8.210 nan 0.000 0.408 93 A N 0.996 123.839 122.820 0.038 0.000 1.877 93 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 93 A C 2.108 179.725 177.584 0.055 0.000 1.186 93 A CA 2.051 54.112 52.037 0.040 0.000 0.620 93 A CB -0.717 18.300 19.000 0.028 0.000 0.822 93 A HN 0.425 nan 8.150 nan 0.000 0.443 94 N N 0.190 118.919 118.700 0.049 0.000 2.084 94 N HA -0.109 4.631 4.740 -0.000 0.000 0.190 94 N C 1.662 177.228 175.510 0.093 0.000 1.030 94 N CA 1.519 54.600 53.050 0.052 0.000 0.849 94 N CB -0.572 37.930 38.487 0.025 0.000 1.012 94 N HN 0.496 nan 8.380 nan 0.000 0.423 95 L N 0.661 121.954 121.223 0.117 0.000 2.093 95 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 95 L C 2.378 179.415 176.870 0.278 0.000 1.085 95 L CA 0.997 55.968 54.840 0.220 0.000 0.755 95 L CB -0.416 41.778 42.059 0.226 0.000 0.904 95 L HN 0.112 nan 8.230 nan 0.000 0.435 96 A N -0.021 122.903 122.820 0.174 0.000 1.933 96 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 96 A C 2.538 180.203 177.584 0.135 0.000 1.175 96 A CA 1.643 53.770 52.037 0.151 0.000 0.628 96 A CB -0.661 18.392 19.000 0.089 0.000 0.814 96 A HN 0.387 nan 8.150 nan 0.000 0.444 97 A N -1.282 121.606 122.820 0.113 0.000 1.902 97 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 97 A C 2.155 179.792 177.584 0.089 0.000 1.181 97 A CA 1.715 53.803 52.037 0.085 0.000 0.623 97 A CB -0.824 18.219 19.000 0.072 0.000 0.818 97 A HN 0.751 nan 8.150 nan 0.000 0.443 98 Y N -0.838 119.442 120.300 -0.034 0.000 2.089 98 Y HA -0.240 4.309 4.550 -0.001 0.000 0.282 98 Y C 2.194 178.000 175.900 -0.156 0.000 1.139 98 Y CA 1.853 59.870 58.100 -0.138 0.000 1.123 98 Y CB -0.791 37.517 38.460 -0.253 0.000 0.980 98 Y HN 0.344 nan 8.280 nan 0.000 0.493 99 Y N 0.559 120.756 120.300 -0.171 0.000 2.181 99 Y HA -0.210 4.340 4.550 -0.001 0.000 0.288 99 Y C 3.015 178.810 175.900 -0.175 0.000 1.146 99 Y CA 1.897 59.833 58.100 -0.273 0.000 1.164 99 Y CB -0.958 37.440 38.460 -0.103 0.000 0.982 99 Y HN 0.313 nan 8.280 nan 0.000 0.515 100 S N -1.189 114.546 115.700 0.057 0.000 2.474 100 S HA -0.142 4.328 4.470 -0.000 0.000 0.235 100 S C 1.928 176.519 174.600 -0.015 0.000 0.997 100 S CA 0.873 59.092 58.200 0.033 0.000 0.949 100 S CB -0.754 62.476 63.200 0.051 0.000 0.766 100 S HN 0.457 nan 8.310 nan 0.000 0.517 101 S N 0.911 116.574 115.700 -0.061 0.000 2.528 101 S HA 0.296 4.766 4.470 -0.000 0.000 0.219 101 S C 0.708 175.251 174.600 -0.096 0.000 0.985 101 S CA -0.556 57.605 58.200 -0.065 0.000 0.914 101 S CB -0.620 62.550 63.200 -0.050 0.000 0.776 101 S HN 0.492 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 4.340 4.340 -0.000 0.000 0.000 102 L CA 0.000 54.760 54.840 -0.134 0.000 0.000 102 L CB 0.000 41.944 42.059 -0.192 0.000 0.000 102 L HN 0.000 nan 8.230 nan 0.000 0.000