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_Z 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 0.000 174.915 174.900 0.025 0.000 0.946 22 G CA 0.000 45.116 45.100 0.027 0.000 0.502 23 D N 0.421 120.833 120.400 0.021 0.000 2.454 23 D HA 0.552 5.191 4.640 -0.000 0.000 0.225 23 D C 1.235 177.545 176.300 0.017 0.000 1.081 23 D CA 0.186 54.194 54.000 0.013 0.000 0.864 23 D CB 1.327 42.128 40.800 0.002 0.000 1.040 23 D HN 0.534 nan 8.370 nan 0.000 0.517 24 A N 3.701 126.540 122.820 0.032 0.000 1.969 24 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 24 A C 2.070 179.661 177.584 0.012 0.000 1.169 24 A CA 1.578 53.653 52.037 0.063 0.000 0.635 24 A CB -0.315 18.739 19.000 0.089 0.000 0.810 24 A HN 0.606 nan 8.150 nan 0.000 0.445 25 A N 0.085 122.897 122.820 -0.013 0.000 1.877 25 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 25 A C 2.512 180.035 177.584 -0.101 0.000 1.186 25 A CA 2.086 54.090 52.037 -0.054 0.000 0.620 25 A CB -1.045 17.936 19.000 -0.032 0.000 0.822 25 A HN 1.039 nan 8.150 nan 0.000 0.443 26 A N -0.557 122.221 122.820 -0.070 0.000 1.933 26 A HA 0.132 4.452 4.320 -0.000 0.000 0.218 26 A C 2.403 179.917 177.584 -0.115 0.000 1.175 26 A CA 1.919 53.911 52.037 -0.075 0.000 0.628 26 A CB -1.361 17.615 19.000 -0.040 0.000 0.814 26 A HN 0.734 nan 8.150 nan 0.000 0.444 27 G N -0.721 108.013 108.800 -0.110 0.000 2.418 27 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 27 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 27 G C 1.608 176.227 174.900 -0.469 0.000 1.158 27 G CA 1.132 46.145 45.100 -0.145 0.000 0.771 27 G HN 0.660 nan 8.290 nan 0.000 0.545 28 Q N 0.307 119.677 119.800 -0.717 0.000 2.096 28 Q HA -0.070 4.270 4.340 -0.000 0.000 0.204 28 Q C 2.719 178.363 176.000 -0.593 0.000 0.982 28 Q CA 1.916 57.015 55.803 -1.173 0.000 0.850 28 Q CB -0.377 27.913 28.738 -0.745 0.000 0.901 28 Q HN 0.392 nan 8.270 nan 0.000 0.422 29 A N 0.725 123.348 122.820 -0.328 0.000 1.902 29 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 29 A C 2.045 179.535 177.584 -0.155 0.000 1.181 29 A CA 1.835 53.758 52.037 -0.190 0.000 0.623 29 A CB -0.503 18.424 19.000 -0.123 0.000 0.818 29 A HN 0.326 nan 8.150 nan 0.000 0.443 30 K N -0.010 120.298 120.400 -0.153 0.000 2.288 30 K HA 0.177 4.496 4.320 -0.000 0.000 0.201 30 K C 1.583 178.151 176.600 -0.053 0.000 1.048 30 K CA 1.110 57.351 56.287 -0.077 0.000 0.956 30 K CB -0.340 32.132 32.500 -0.046 0.000 0.746 30 K HN 0.323 nan 8.250 nan 0.000 0.461 31 A N -0.030 122.711 122.820 -0.132 0.000 2.235 31 A HA 0.205 4.525 4.320 -0.000 0.000 0.208 31 A C 2.062 179.671 177.584 0.041 0.000 1.172 31 A CA 0.977 53.003 52.037 -0.017 0.000 0.786 31 A CB -0.568 18.329 19.000 -0.172 0.000 0.804 31 A HN 0.352 nan 8.150 nan 0.000 0.479 32 A N -0.372 122.437 122.820 -0.019 0.000 1.908 32 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 32 A C 2.244 179.858 177.584 0.051 0.000 1.181 32 A CA 1.817 53.861 52.037 0.012 0.000 0.627 32 A CB -1.037 17.954 19.000 -0.015 0.000 0.818 32 A HN 0.791 nan 8.150 nan 0.000 0.445 33 V N -0.134 119.810 119.914 0.050 0.000 2.407 33 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 33 V C 2.439 178.594 176.094 0.101 0.000 1.055 33 V CA 2.495 64.832 62.300 0.061 0.000 1.049 33 V CB -0.848 31.003 31.823 0.048 0.000 0.662 33 V HN 0.727 nan 8.190 nan 0.000 0.455 34 C N 0.532 119.927 119.300 0.159 0.000 2.422 34 C HA 0.011 4.470 4.460 -0.000 0.000 0.279 34 C C 3.017 178.154 174.990 0.246 0.000 1.305 34 C CA 0.584 59.751 59.018 0.248 0.000 1.757 34 C CB -1.796 26.166 27.740 0.370 0.000 1.962 34 C HN 0.688 nan 8.230 nan 0.000 0.499 35 A N 0.962 123.907 122.820 0.209 0.000 2.019 35 A HA 0.101 4.421 4.320 -0.000 0.000 0.219 35 A C 2.374 180.022 177.584 0.106 0.000 1.164 35 A CA 1.805 53.950 52.037 0.180 0.000 0.644 35 A CB -0.703 18.383 19.000 0.143 0.000 0.805 35 A HN 0.597 nan 8.150 nan 0.000 0.449 36 A N -1.439 121.426 122.820 0.074 0.000 1.978 36 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 36 A C 2.095 179.676 177.584 -0.006 0.000 1.170 36 A CA 1.946 54.000 52.037 0.027 0.000 0.636 36 A CB -0.794 18.219 19.000 0.021 0.000 0.810 36 A HN 0.635 nan 8.150 nan 0.000 0.448 37 C N -3.261 116.034 119.300 -0.009 0.000 3.123 37 C HA 0.270 4.730 4.460 -0.000 0.000 0.399 37 C C 1.864 176.787 174.990 -0.112 0.000 1.320 37 C CA 0.033 59.011 59.018 -0.067 0.000 1.949 37 C CB -0.700 26.994 27.740 -0.077 0.000 2.692 37 C HN 0.680 nan 8.230 nan 0.000 0.623 38 H N 0.959 120.095 119.070 0.110 0.000 2.551 38 H HA 0.337 4.893 4.556 -0.000 0.000 0.271 38 H C 1.281 176.654 175.328 0.076 0.000 0.984 38 H CA 1.227 57.318 56.048 0.073 0.000 1.164 38 H CB 0.209 29.960 29.762 -0.018 0.000 1.437 38 H HN 0.555 nan 8.280 nan 0.000 0.550 39 G N 0.093 108.989 108.800 0.160 0.000 2.690 39 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.686 39 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.686 39 G C 0.827 175.822 174.900 0.158 0.000 1.277 39 G CA -0.154 45.020 45.100 0.123 0.000 0.799 39 G HN 0.359 nan 8.290 nan 0.000 0.613 40 A N -0.007 122.884 122.820 0.119 0.000 1.877 40 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 40 A C 2.010 179.693 177.584 0.164 0.000 1.186 40 A CA 2.316 54.432 52.037 0.130 0.000 0.620 40 A CB -0.490 18.561 19.000 0.086 0.000 0.822 40 A HN 0.856 nan 8.150 nan 0.000 0.443 41 D N -0.878 119.600 120.400 0.130 0.000 2.280 41 D HA -0.146 4.494 4.640 -0.000 0.000 0.206 41 D C 1.570 177.968 176.300 0.164 0.000 0.988 41 D CA 1.572 55.645 54.000 0.120 0.000 0.886 41 D CB -0.305 40.545 40.800 0.084 0.000 0.914 41 D HN 0.661 nan 8.370 nan 0.000 0.473 42 G N 1.084 110.035 108.800 0.252 0.000 2.200 42 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.268 42 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.268 42 G C 0.102 175.062 174.900 0.100 0.000 0.986 42 G CA 0.530 45.756 45.100 0.211 0.000 0.677 42 G HN 0.385 nan 8.290 nan 0.000 0.532 43 N N 0.927 119.690 118.700 0.105 0.000 2.457 43 N HA 0.600 5.340 4.740 -0.000 0.000 0.250 43 N C 0.350 175.912 175.510 0.086 0.000 0.982 43 N CA 0.115 53.211 53.050 0.078 0.000 0.941 43 N CB 1.151 39.673 38.487 0.058 0.000 1.120 43 N HN 0.520 nan 8.380 nan 0.000 0.505 44 A N 1.507 124.384 122.820 0.096 0.000 2.351 44 A HA 0.285 4.605 4.320 -0.000 0.000 0.257 44 A C 1.081 178.695 177.584 0.051 0.000 1.087 44 A CA -0.127 51.968 52.037 0.098 0.000 0.798 44 A CB 0.881 19.973 19.000 0.153 0.000 1.033 44 A HN 0.620 nan 8.150 nan 0.000 0.488 45 T N 1.025 115.585 114.554 0.011 0.000 2.964 45 T HA 0.231 4.581 4.350 -0.000 0.000 0.250 45 T C 0.476 175.138 174.700 -0.063 0.000 0.982 45 T CA -0.040 62.051 62.100 -0.016 0.000 0.959 45 T CB -0.441 68.414 68.868 -0.021 0.000 1.141 45 T HN 0.482 nan 8.240 nan 0.000 0.494 46 I N 3.772 124.258 120.570 -0.140 0.000 2.683 46 I HA 0.206 4.376 4.170 -0.000 0.000 0.286 46 I C -2.181 173.848 176.117 -0.147 0.000 1.175 46 I CA -1.941 59.197 61.300 -0.270 0.000 1.429 46 I CB 0.754 38.337 38.000 -0.695 0.000 1.371 46 I HN 0.152 nan 8.210 nan 0.000 0.569 47 P HA 0.032 nan 4.420 nan 0.000 0.265 47 P C 0.783 178.140 177.300 0.096 0.000 1.193 47 P CA 0.576 63.676 63.100 0.000 0.000 0.765 47 P CB 0.593 32.288 31.700 -0.009 0.000 0.823 48 G N 0.965 109.842 108.800 0.128 0.000 2.184 48 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.264 48 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.264 48 G C -0.201 174.860 174.900 0.269 0.000 0.975 48 G CA -0.212 44.995 45.100 0.178 0.000 0.642 48 G HN 0.416 nan 8.290 nan 0.000 0.536 49 Y N 1.897 122.193 120.300 -0.006 0.000 2.320 49 Y HA 0.557 5.107 4.550 -0.001 0.000 0.324 49 Y C -1.511 174.412 175.900 0.038 0.000 1.190 49 Y CA -2.586 55.506 58.100 -0.013 0.000 1.215 49 Y CB 1.293 39.706 38.460 -0.077 0.000 1.221 49 Y HN 0.025 nan 8.280 nan 0.000 0.486 50 P HA 0.176 nan 4.420 nan 0.000 0.282 50 P C -0.854 176.559 177.300 0.189 0.000 1.249 50 P CA -0.522 62.671 63.100 0.154 0.000 0.806 50 P CB 0.903 32.676 31.700 0.122 0.000 0.984 51 N N 1.370 120.129 118.700 0.098 0.000 2.525 51 N HA 0.152 4.892 4.740 -0.000 0.000 0.271 51 N C 0.912 176.401 175.510 -0.035 0.000 1.194 51 N CA -0.164 52.918 53.050 0.054 0.000 0.964 51 N CB 0.654 39.162 38.487 0.035 0.000 1.126 51 N HN 0.395 nan 8.380 nan 0.000 0.452 52 L N 0.099 121.240 121.223 -0.137 0.000 2.701 52 L HA 0.217 4.557 4.340 -0.000 0.000 0.238 52 L C 0.956 177.744 176.870 -0.137 0.000 1.106 52 L CA -0.050 54.615 54.840 -0.290 0.000 0.898 52 L CB 0.105 41.670 42.059 -0.823 0.000 1.188 52 L HN 0.382 nan 8.230 nan 0.000 0.508 53 K N 1.709 122.087 120.400 -0.036 0.000 2.419 53 K HA 0.136 4.456 4.320 -0.000 0.000 0.282 53 K C 1.023 177.627 176.600 0.008 0.000 1.056 53 K CA 0.949 57.254 56.287 0.030 0.000 1.035 53 K CB 0.236 32.758 32.500 0.036 0.000 0.921 53 K HN 0.245 nan 8.250 nan 0.000 0.472 54 G N 2.635 111.441 108.800 0.009 0.000 2.153 54 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 54 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 54 G C 0.011 174.917 174.900 0.010 0.000 0.994 54 G CA 0.514 45.615 45.100 0.001 0.000 0.698 54 G HN 0.652 nan 8.290 nan 0.000 0.521 55 Q N 0.883 120.696 119.800 0.021 0.000 2.421 55 Q HA 0.283 4.622 4.340 -0.000 0.000 0.255 55 Q C 0.819 176.858 176.000 0.065 0.000 1.013 55 Q CA -0.279 55.549 55.803 0.041 0.000 0.895 55 Q CB 0.336 29.117 28.738 0.071 0.000 1.271 55 Q HN 0.419 nan 8.270 nan 0.000 0.460 56 N N 2.498 121.240 118.700 0.070 0.000 2.365 56 N HA -0.153 4.587 4.740 -0.000 0.000 0.265 56 N C 0.466 176.047 175.510 0.118 0.000 1.288 56 N CA 0.544 53.643 53.050 0.082 0.000 0.869 56 N CB 0.537 39.065 38.487 0.069 0.000 1.071 56 N HN 0.839 nan 8.380 nan 0.000 0.480 57 E N 3.195 123.443 120.200 0.080 0.000 2.049 57 E HA -0.288 4.062 4.350 -0.000 0.000 0.198 57 E C 1.063 177.706 176.600 0.072 0.000 1.007 57 E CA 1.670 58.113 56.400 0.073 0.000 0.809 57 E CB 0.155 29.887 29.700 0.053 0.000 0.749 57 E HN 0.664 nan 8.360 nan 0.000 0.450 58 Q N -0.847 118.997 119.800 0.073 0.000 2.224 58 Q HA -0.149 4.190 4.340 -0.000 0.000 0.203 58 Q C 1.677 177.721 176.000 0.074 0.000 0.970 58 Q CA 1.387 57.226 55.803 0.060 0.000 0.865 58 Q CB -0.389 28.383 28.738 0.056 0.000 0.922 58 Q HN 0.463 nan 8.270 nan 0.000 0.445 59 Y N 0.325 120.624 120.300 -0.001 0.000 2.263 59 Y HA -0.081 4.469 4.550 -0.001 0.000 0.292 59 Y C 1.579 177.477 175.900 -0.004 0.000 1.130 59 Y CA 0.963 59.058 58.100 -0.008 0.000 1.179 59 Y CB -0.027 38.426 38.460 -0.012 0.000 0.998 59 Y HN 0.037 nan 8.280 nan 0.000 0.532 60 I N -1.001 119.556 120.570 -0.022 0.000 2.208 60 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 60 I C 2.214 178.264 176.117 -0.113 0.000 1.097 60 I CA 1.358 62.601 61.300 -0.095 0.000 1.363 60 I CB -0.630 37.384 38.000 0.023 0.000 1.051 60 I HN 0.080 nan 8.210 nan 0.000 0.413 61 V N 1.014 120.895 119.914 -0.055 0.000 2.261 61 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 61 V C 2.678 178.716 176.094 -0.093 0.000 1.047 61 V CA 2.379 64.652 62.300 -0.044 0.000 1.015 61 V CB -0.920 30.897 31.823 -0.011 0.000 0.642 61 V HN 0.616 nan 8.190 nan 0.000 0.446 62 S N 1.120 116.740 115.700 -0.134 0.000 2.368 62 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 62 S C 2.157 176.610 174.600 -0.246 0.000 1.029 62 S CA 1.645 59.754 58.200 -0.153 0.000 0.988 62 S CB -0.746 62.385 63.200 -0.115 0.000 0.838 62 S HN 0.737 nan 8.310 nan 0.000 0.462 63 S N 2.745 118.191 115.700 -0.423 0.000 2.355 63 S HA 0.001 4.471 4.470 -0.000 0.000 0.222 63 S C 1.937 176.420 174.600 -0.195 0.000 1.031 63 S CA 1.110 59.037 58.200 -0.456 0.000 0.993 63 S CB -1.057 61.707 63.200 -0.726 0.000 0.859 63 S HN 0.572 nan 8.310 nan 0.000 0.453 64 I N 1.918 122.453 120.570 -0.058 0.000 2.226 64 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 64 I C 2.701 178.849 176.117 0.052 0.000 1.100 64 I CA 1.413 62.772 61.300 0.098 0.000 1.374 64 I CB -0.361 37.670 38.000 0.053 0.000 1.057 64 I HN 0.281 nan 8.210 nan 0.000 0.413 65 K N 0.977 121.361 120.400 -0.027 0.000 2.147 65 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 65 K C 2.300 178.864 176.600 -0.060 0.000 1.049 65 K CA 1.314 57.584 56.287 -0.029 0.000 0.936 65 K CB -0.235 32.241 32.500 -0.040 0.000 0.722 65 K HN 0.321 nan 8.250 nan 0.000 0.446 66 A N 0.775 123.507 122.820 -0.145 0.000 1.908 66 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 66 A C 1.824 179.272 177.584 -0.227 0.000 1.181 66 A CA 1.375 53.277 52.037 -0.225 0.000 0.627 66 A CB -0.695 18.090 19.000 -0.358 0.000 0.818 66 A HN 0.251 nan 8.150 nan 0.000 0.445 67 Y N -0.195 120.075 120.300 -0.051 0.000 2.163 67 Y HA -0.153 4.397 4.550 -0.001 0.000 0.288 67 Y C 2.385 178.269 175.900 -0.026 0.000 1.136 67 Y CA 1.685 59.763 58.100 -0.036 0.000 1.147 67 Y CB -0.463 37.975 38.460 -0.037 0.000 0.987 67 Y HN 0.304 nan 8.280 nan 0.000 0.509 68 K N 0.581 121.057 120.400 0.127 0.000 2.074 68 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 68 K C 0.868 177.490 176.600 0.036 0.000 1.048 68 K CA 2.124 58.451 56.287 0.067 0.000 0.926 68 K CB -0.329 32.197 32.500 0.044 0.000 0.713 68 K HN 0.394 nan 8.250 nan 0.000 0.444 69 N N 0.261 118.968 118.700 0.012 0.000 2.322 69 N HA 0.033 4.773 4.740 -0.000 0.000 0.194 69 N C -0.837 174.670 175.510 -0.006 0.000 1.126 69 N CA -0.007 53.040 53.050 -0.004 0.000 0.845 69 N CB 0.577 39.052 38.487 -0.020 0.000 0.976 69 N HN 0.062 nan 8.380 nan 0.000 0.475 70 K N -0.091 120.313 120.400 0.007 0.000 3.129 70 K HA -0.228 4.092 4.320 -0.000 0.000 0.273 70 K C -0.330 176.258 176.600 -0.021 0.000 1.123 70 K CA 0.699 56.991 56.287 0.010 0.000 0.800 70 K CB -1.915 30.593 32.500 0.012 0.000 1.238 70 K HN 0.549 nan 8.250 nan 0.000 0.492 71 E N 0.061 120.225 120.200 -0.060 0.000 2.474 71 E HA 0.048 4.398 4.350 -0.000 0.000 0.194 71 E C 0.146 176.676 176.600 -0.116 0.000 1.041 71 E CA 0.195 56.546 56.400 -0.082 0.000 0.874 71 E CB 0.312 29.957 29.700 -0.093 0.000 0.914 71 E HN 0.219 nan 8.360 nan 0.000 0.498 72 R N 0.480 120.890 120.500 -0.149 0.000 2.393 72 R HA 0.479 4.819 4.340 -0.000 0.000 0.315 72 R C -0.877 175.420 176.300 -0.005 0.000 0.952 72 R CA -0.245 55.772 56.100 -0.139 0.000 0.842 72 R CB 2.039 32.108 30.300 -0.384 0.000 1.163 72 R HN -0.108 nan 8.270 nan 0.000 0.450 73 S N 0.446 116.152 115.700 0.010 0.000 2.632 73 S HA 0.821 5.291 4.470 -0.000 0.000 0.289 73 S C -0.343 174.277 174.600 0.034 0.000 1.115 73 S CA -0.118 58.100 58.200 0.032 0.000 0.889 73 S CB 2.142 65.350 63.200 0.014 0.000 1.116 73 S HN 0.942 nan 8.310 nan 0.000 0.486 74 G N 0.510 109.330 108.800 0.032 0.000 2.877 74 G HA2 0.305 4.265 3.960 -0.000 0.000 0.279 74 G HA3 0.305 4.265 3.960 -0.000 0.000 0.279 74 G C 0.656 175.573 174.900 0.028 0.000 1.431 74 G CA -0.180 44.935 45.100 0.025 0.000 0.883 74 G HN 1.994 nan 8.290 nan 0.000 0.547 75 G N -1.252 107.561 108.800 0.020 0.000 2.614 75 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.303 75 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.303 75 G C 1.263 176.167 174.900 0.007 0.000 1.270 75 G CA 1.108 46.218 45.100 0.016 0.000 0.988 75 G HN 1.693 nan 8.290 nan 0.000 0.551 76 L N 1.528 122.744 121.223 -0.012 0.000 2.610 76 L HA 0.216 4.555 4.340 -0.000 0.000 0.232 76 L C 3.236 180.068 176.870 -0.064 0.000 1.149 76 L CA 1.056 55.859 54.840 -0.062 0.000 0.872 76 L CB -0.682 41.285 42.059 -0.154 0.000 0.992 76 L HN 0.725 nan 8.230 nan 0.000 0.447 77 A N 0.812 123.646 122.820 0.023 0.000 1.978 77 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 77 A C 2.573 180.183 177.584 0.042 0.000 1.170 77 A CA 1.745 53.852 52.037 0.118 0.000 0.636 77 A CB -0.404 18.732 19.000 0.228 0.000 0.810 77 A HN 0.413 nan 8.150 nan 0.000 0.448 78 A N -0.668 122.162 122.820 0.016 0.000 2.019 78 A HA 0.029 4.349 4.320 -0.000 0.000 0.219 78 A C 2.187 179.749 177.584 -0.037 0.000 1.164 78 A CA 1.679 53.719 52.037 0.006 0.000 0.644 78 A CB -0.728 18.277 19.000 0.008 0.000 0.805 78 A HN 0.372 nan 8.150 nan 0.000 0.449 79 V N -0.895 118.972 119.914 -0.079 0.000 2.307 79 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 79 V C 2.524 178.523 176.094 -0.157 0.000 1.045 79 V CA 2.288 64.528 62.300 -0.100 0.000 1.024 79 V CB -0.548 31.198 31.823 -0.129 0.000 0.651 79 V HN 0.623 nan 8.190 nan 0.000 0.449 80 M N -0.474 118.949 119.600 -0.295 0.000 2.254 80 M HA -0.093 4.387 4.480 -0.000 0.000 0.265 80 M C 2.088 178.217 176.300 -0.285 0.000 1.066 80 M CA 1.502 56.526 55.300 -0.459 0.000 1.123 80 M CB -0.711 31.244 32.600 -1.075 0.000 1.388 80 M HN 0.315 nan 8.290 nan 0.000 0.425 81 Q N -0.557 119.179 119.800 -0.106 0.000 2.077 81 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 81 Q C 2.086 178.092 176.000 0.010 0.000 0.989 81 Q CA 1.983 57.815 55.803 0.049 0.000 0.853 81 Q CB -0.500 28.282 28.738 0.074 0.000 0.907 81 Q HN 0.671 nan 8.270 nan 0.000 0.418 82 A N 0.960 123.770 122.820 -0.017 0.000 1.865 82 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 82 A C 2.067 179.645 177.584 -0.009 0.000 1.191 82 A CA 1.451 53.482 52.037 -0.010 0.000 0.623 82 A CB -0.529 18.462 19.000 -0.014 0.000 0.826 82 A HN 0.282 nan 8.150 nan 0.000 0.444 83 Q N -0.909 118.874 119.800 -0.028 0.000 2.119 83 Q HA -0.079 4.261 4.340 -0.000 0.000 0.201 83 Q C 2.357 178.359 176.000 0.005 0.000 0.972 83 Q CA 1.504 57.300 55.803 -0.012 0.000 0.847 83 Q CB -0.492 28.235 28.738 -0.019 0.000 0.903 83 Q HN 0.676 nan 8.270 nan 0.000 0.433 84 A N 0.828 123.652 122.820 0.006 0.000 2.016 84 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 84 A C 2.236 179.843 177.584 0.038 0.000 1.162 84 A CA 1.446 53.506 52.037 0.039 0.000 0.662 84 A CB -0.320 18.736 19.000 0.094 0.000 0.812 84 A HN 0.429 nan 8.150 nan 0.000 0.450 85 S N -0.693 115.026 115.700 0.031 0.000 2.481 85 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 85 S C 1.296 175.908 174.600 0.020 0.000 0.996 85 S CA 0.841 59.057 58.200 0.026 0.000 0.942 85 S CB -0.285 62.929 63.200 0.023 0.000 0.768 85 S HN 0.194 nan 8.310 nan 0.000 0.520 86 L N 0.905 122.140 121.223 0.019 0.000 2.554 86 L HA 0.452 4.792 4.340 -0.000 0.000 0.226 86 L C 0.392 177.273 176.870 0.019 0.000 1.137 86 L CA 0.535 55.385 54.840 0.017 0.000 0.863 86 L CB -1.084 40.985 42.059 0.016 0.000 0.985 86 L HN 0.404 nan 8.230 nan 0.000 0.451 87 L N -0.686 120.551 121.223 0.023 0.000 2.317 87 L HA 0.372 4.712 4.340 -0.000 0.000 0.281 87 L C 0.764 177.646 176.870 0.020 0.000 1.024 87 L CA -0.469 54.385 54.840 0.024 0.000 0.810 87 L CB 1.624 43.703 42.059 0.033 0.000 1.240 87 L HN 0.060 nan 8.230 nan 0.000 0.427 88 S N -0.031 115.679 115.700 0.017 0.000 2.614 88 S HA 0.118 4.588 4.470 -0.000 0.000 0.265 88 S C 0.529 175.138 174.600 0.015 0.000 1.303 88 S CA -0.672 57.536 58.200 0.013 0.000 1.000 88 S CB 1.191 64.397 63.200 0.010 0.000 0.935 88 S HN 0.599 nan 8.310 nan 0.000 0.551 89 D N 0.663 121.070 120.400 0.012 0.000 2.178 89 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 89 D C 1.340 177.649 176.300 0.014 0.000 0.980 89 D CA 1.151 55.158 54.000 0.012 0.000 0.842 89 D CB -0.322 40.483 40.800 0.008 0.000 0.948 89 D HN 0.604 nan 8.370 nan 0.000 0.472 90 D N 0.664 121.071 120.400 0.012 0.000 2.117 90 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 90 D C 1.434 177.744 176.300 0.017 0.000 0.987 90 D CA 0.806 54.814 54.000 0.012 0.000 0.829 90 D CB 0.011 40.816 40.800 0.008 0.000 0.961 90 D HN 0.193 nan 8.370 nan 0.000 0.460 91 D N 0.745 121.156 120.400 0.017 0.000 2.104 91 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 91 D C 2.351 178.674 176.300 0.037 0.000 0.994 91 D CA 0.496 54.509 54.000 0.022 0.000 0.830 91 D CB -0.336 40.477 40.800 0.023 0.000 0.959 91 D HN 0.308 nan 8.370 nan 0.000 0.452 92 I N 1.480 122.072 120.570 0.036 0.000 2.127 92 I HA -0.304 3.866 4.170 -0.000 0.000 0.241 92 I C 2.616 178.762 176.117 0.048 0.000 1.075 92 I CA 1.257 62.584 61.300 0.044 0.000 1.334 92 I CB -0.338 37.680 38.000 0.030 0.000 1.040 92 I HN -0.072 nan 8.210 nan 0.000 0.405 93 A N 1.169 124.010 122.820 0.035 0.000 1.892 93 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 93 A C 2.062 179.675 177.584 0.049 0.000 1.188 93 A CA 2.352 54.411 52.037 0.037 0.000 0.631 93 A CB -0.780 18.236 19.000 0.026 0.000 0.822 93 A HN 0.472 nan 8.150 nan 0.000 0.447 94 N N 0.037 118.763 118.700 0.044 0.000 2.142 94 N HA -0.059 4.680 4.740 -0.000 0.000 0.186 94 N C 1.679 177.237 175.510 0.080 0.000 1.023 94 N CA 1.357 54.434 53.050 0.045 0.000 0.852 94 N CB -0.589 37.908 38.487 0.017 0.000 0.998 94 N HN 0.499 nan 8.380 nan 0.000 0.424 95 L N 0.878 122.159 121.223 0.097 0.000 2.042 95 L HA -0.141 4.198 4.340 -0.000 0.000 0.210 95 L C 2.415 179.432 176.870 0.246 0.000 1.076 95 L CA 1.335 56.285 54.840 0.182 0.000 0.749 95 L CB -0.509 41.671 42.059 0.201 0.000 0.893 95 L HN 0.127 nan 8.230 nan 0.000 0.432 96 A N -0.195 122.724 122.820 0.165 0.000 1.933 96 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 96 A C 2.534 180.193 177.584 0.125 0.000 1.175 96 A CA 1.642 53.767 52.037 0.146 0.000 0.628 96 A CB -0.711 18.340 19.000 0.085 0.000 0.814 96 A HN 0.403 nan 8.150 nan 0.000 0.444 97 A N -1.211 121.672 122.820 0.104 0.000 1.902 97 A HA -0.116 4.203 4.320 -0.000 0.000 0.217 97 A C 2.154 179.796 177.584 0.096 0.000 1.181 97 A CA 1.777 53.864 52.037 0.083 0.000 0.623 97 A CB -0.830 18.211 19.000 0.068 0.000 0.818 97 A HN 0.773 nan 8.150 nan 0.000 0.443 98 Y N -0.939 119.338 120.300 -0.038 0.000 2.089 98 Y HA -0.231 4.318 4.550 -0.001 0.000 0.282 98 Y C 2.184 178.017 175.900 -0.113 0.000 1.139 98 Y CA 1.802 59.828 58.100 -0.122 0.000 1.123 98 Y CB -0.818 37.490 38.460 -0.254 0.000 0.980 98 Y HN 0.337 nan 8.280 nan 0.000 0.493 99 Y N 0.618 120.790 120.300 -0.213 0.000 2.224 99 Y HA -0.198 4.353 4.550 0.001 0.000 0.289 99 Y C 3.045 178.814 175.900 -0.219 0.000 1.146 99 Y CA 1.839 59.727 58.100 -0.353 0.000 1.182 99 Y CB -0.954 37.427 38.460 -0.132 0.000 0.983 99 Y HN 0.332 nan 8.280 nan 0.000 0.524 100 S N -1.908 113.818 115.700 0.042 0.000 2.447 100 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 100 S C 2.048 176.636 174.600 -0.021 0.000 1.006 100 S CA 1.107 59.321 58.200 0.024 0.000 0.957 100 S CB -0.629 62.597 63.200 0.043 0.000 0.773 100 S HN 0.279 nan 8.310 nan 0.000 0.507 101 S N 1.632 117.297 115.700 -0.059 0.000 2.442 101 S HA 0.185 4.655 4.470 -0.000 0.000 0.236 101 S C 0.912 175.460 174.600 -0.087 0.000 1.007 101 S CA 0.468 58.631 58.200 -0.062 0.000 0.965 101 S CB -0.554 62.611 63.200 -0.059 0.000 0.773 101 S HN 0.459 nan 8.310 nan 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