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_P 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 0.400 120.812 120.400 0.020 0.000 2.359 23 D HA 0.564 5.204 4.640 -0.001 0.000 0.230 23 D C 1.265 177.577 176.300 0.020 0.000 1.118 23 D CA 0.249 54.258 54.000 0.015 0.000 0.844 23 D CB 1.459 42.261 40.800 0.003 0.000 1.059 23 D HN 0.550 nan 8.370 nan 0.000 0.493 24 A N 4.048 126.890 122.820 0.037 0.000 1.933 24 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 24 A C 2.073 179.670 177.584 0.021 0.000 1.175 24 A CA 1.823 53.904 52.037 0.072 0.000 0.628 24 A CB -0.579 18.479 19.000 0.097 0.000 0.814 24 A HN 0.653 nan 8.150 nan 0.000 0.444 25 A N -0.189 122.624 122.820 -0.012 0.000 1.930 25 A HA 0.193 4.512 4.320 -0.001 0.000 0.217 25 A C 2.487 180.009 177.584 -0.102 0.000 1.175 25 A CA 1.934 53.935 52.037 -0.061 0.000 0.627 25 A CB -0.950 18.029 19.000 -0.036 0.000 0.815 25 A HN 1.040 nan 8.150 nan 0.000 0.443 26 A N -0.426 122.355 122.820 -0.065 0.000 1.933 26 A HA 0.118 4.438 4.320 -0.001 0.000 0.218 26 A C 2.381 179.902 177.584 -0.105 0.000 1.175 26 A CA 1.918 53.914 52.037 -0.067 0.000 0.628 26 A CB -1.312 17.668 19.000 -0.034 0.000 0.814 26 A HN 0.694 nan 8.150 nan 0.000 0.444 27 G N -0.913 107.826 108.800 -0.103 0.000 2.402 27 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.216 27 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.216 27 G C 1.602 176.237 174.900 -0.441 0.000 1.162 27 G CA 1.077 46.099 45.100 -0.130 0.000 0.777 27 G HN 0.629 nan 8.290 nan 0.000 0.539 28 Q N 0.183 119.559 119.800 -0.707 0.000 2.135 28 Q HA -0.063 4.276 4.340 -0.001 0.000 0.204 28 Q C 2.698 178.349 176.000 -0.581 0.000 0.981 28 Q CA 1.808 56.912 55.803 -1.166 0.000 0.856 28 Q CB -0.311 27.978 28.738 -0.748 0.000 0.902 28 Q HN 0.421 nan 8.270 nan 0.000 0.425 29 A N 0.416 123.043 122.820 -0.322 0.000 1.897 29 A HA -0.146 4.173 4.320 -0.001 0.000 0.215 29 A C 2.008 179.506 177.584 -0.143 0.000 1.181 29 A CA 1.595 53.521 52.037 -0.185 0.000 0.620 29 A CB -0.403 18.526 19.000 -0.120 0.000 0.821 29 A HN 0.244 nan 8.150 nan 0.000 0.443 30 K N 0.391 120.710 120.400 -0.135 0.000 2.211 30 K HA 0.084 4.403 4.320 -0.001 0.000 0.203 30 K C 1.606 178.182 176.600 -0.040 0.000 1.050 30 K CA 1.245 57.493 56.287 -0.064 0.000 0.945 30 K CB -0.470 32.009 32.500 -0.035 0.000 0.732 30 K HN 0.336 nan 8.250 nan 0.000 0.451 31 A N -0.146 122.609 122.820 -0.109 0.000 2.235 31 A HA 0.188 4.507 4.320 -0.001 0.000 0.208 31 A C 2.038 179.648 177.584 0.043 0.000 1.172 31 A CA 1.059 53.095 52.037 -0.001 0.000 0.786 31 A CB -0.644 18.266 19.000 -0.150 0.000 0.804 31 A HN 0.342 nan 8.150 nan 0.000 0.479 32 A N -0.400 122.413 122.820 -0.012 0.000 1.883 32 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 32 A C 2.244 179.860 177.584 0.053 0.000 1.186 32 A CA 1.897 53.942 52.037 0.013 0.000 0.624 32 A CB -0.979 18.015 19.000 -0.010 0.000 0.822 32 A HN 0.928 nan 8.150 nan 0.000 0.444 33 V N -0.531 119.417 119.914 0.057 0.000 2.809 33 V HA -0.202 3.917 4.120 -0.001 0.000 0.256 33 V C 2.277 178.432 176.094 0.102 0.000 1.080 33 V CA 2.173 64.511 62.300 0.063 0.000 1.102 33 V CB -0.891 30.962 31.823 0.051 0.000 0.705 33 V HN 0.697 nan 8.190 nan 0.000 0.475 34 C N 0.684 120.081 119.300 0.162 0.000 2.440 34 C HA 0.037 4.496 4.460 -0.001 0.000 0.278 34 C C 3.066 178.200 174.990 0.241 0.000 1.295 34 C CA 0.717 59.887 59.018 0.253 0.000 1.738 34 C CB -1.646 26.317 27.740 0.371 0.000 1.987 34 C HN 0.693 nan 8.230 nan 0.000 0.492 35 A N 0.920 123.863 122.820 0.205 0.000 2.024 35 A HA 0.037 4.357 4.320 -0.001 0.000 0.220 35 A C 2.353 179.993 177.584 0.094 0.000 1.164 35 A CA 1.945 54.084 52.037 0.171 0.000 0.643 35 A CB -0.720 18.363 19.000 0.139 0.000 0.806 35 A HN 0.602 nan 8.150 nan 0.000 0.451 36 A N -1.591 121.264 122.820 0.059 0.000 1.972 36 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 36 A C 2.132 179.693 177.584 -0.038 0.000 1.169 36 A CA 1.821 53.862 52.037 0.007 0.000 0.635 36 A CB -0.778 18.224 19.000 0.002 0.000 0.810 36 A HN 0.616 nan 8.150 nan 0.000 0.446 37 C N -2.973 116.307 119.300 -0.035 0.000 2.563 37 C HA 0.237 4.697 4.460 -0.001 0.000 0.346 37 C C 1.962 176.874 174.990 -0.130 0.000 1.334 37 C CA 0.157 59.105 59.018 -0.117 0.000 1.938 37 C CB -0.767 26.907 27.740 -0.111 0.000 2.445 37 C HN 0.675 nan 8.230 nan 0.000 0.541 38 H N 0.793 119.917 119.070 0.090 0.000 2.551 38 H HA 0.317 4.872 4.556 -0.001 0.000 0.271 38 H C 1.286 176.652 175.328 0.064 0.000 0.984 38 H CA 1.170 57.255 56.048 0.062 0.000 1.164 38 H CB 0.026 29.772 29.762 -0.027 0.000 1.437 38 H HN 0.567 nan 8.280 nan 0.000 0.550 39 G N 0.734 109.615 108.800 0.135 0.000 2.712 39 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.686 39 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.686 39 G C -0.174 174.817 174.900 0.152 0.000 1.321 39 G CA -0.516 44.650 45.100 0.110 0.000 0.813 39 G HN 0.504 nan 8.290 nan 0.000 0.599 40 A N 1.049 123.938 122.820 0.116 0.000 2.545 40 A HA 0.482 4.802 4.320 -0.001 0.000 0.253 40 A C 1.280 178.957 177.584 0.155 0.000 1.074 40 A CA 1.532 53.646 52.037 0.128 0.000 0.760 40 A CB -0.187 18.863 19.000 0.084 0.000 1.005 40 A HN 1.970 nan 8.150 nan 0.000 0.506 41 D N 1.120 121.650 120.400 0.216 0.000 3.012 41 D HA -0.212 4.427 4.640 -0.001 0.000 0.222 41 D C 1.038 177.497 176.300 0.265 0.000 1.167 41 D CA 2.845 56.970 54.000 0.209 0.000 0.854 41 D CB -1.547 39.317 40.800 0.107 0.000 1.107 41 D HN 1.994 nan 8.370 nan 0.000 0.421 42 G N -0.373 108.634 108.800 0.346 0.000 2.179 42 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.260 42 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.260 42 G C 0.142 175.105 174.900 0.105 0.000 0.977 42 G CA 0.213 45.432 45.100 0.197 0.000 0.641 42 G HN 0.527 nan 8.290 nan 0.000 0.533 43 N N 1.446 120.211 118.700 0.110 0.000 2.448 43 N HA 0.589 5.328 4.740 -0.001 0.000 0.250 43 N C 0.564 176.122 175.510 0.079 0.000 1.136 43 N CA 0.756 53.852 53.050 0.077 0.000 0.953 43 N CB 0.324 38.848 38.487 0.061 0.000 1.251 43 N HN 0.755 nan 8.380 nan 0.000 0.502 44 A N 2.353 125.223 122.820 0.085 0.000 2.322 44 A HA 0.382 4.701 4.320 -0.001 0.000 0.269 44 A C 1.147 178.761 177.584 0.050 0.000 1.094 44 A CA -0.260 51.828 52.037 0.085 0.000 0.807 44 A CB 0.571 19.651 19.000 0.132 0.000 1.047 44 A HN 0.627 nan 8.150 nan 0.000 0.487 45 T N 0.818 115.383 114.554 0.018 0.000 2.966 45 T HA 0.248 4.598 4.350 -0.001 0.000 0.254 45 T C 0.376 175.058 174.700 -0.029 0.000 0.961 45 T CA -0.009 62.090 62.100 -0.003 0.000 0.915 45 T CB -0.397 68.462 68.868 -0.014 0.000 1.186 45 T HN 0.476 nan 8.240 nan 0.000 0.505 46 I N 3.733 124.255 120.570 -0.079 0.000 2.556 46 I HA 0.263 4.432 4.170 -0.001 0.000 0.284 46 I C -2.253 173.852 176.117 -0.021 0.000 1.114 46 I CA -2.208 58.995 61.300 -0.160 0.000 1.418 46 I CB 1.000 38.688 38.000 -0.519 0.000 1.394 46 I HN 0.112 nan 8.210 nan 0.000 0.552 47 P HA 0.050 nan 4.420 nan 0.000 0.264 47 P C 0.781 178.180 177.300 0.165 0.000 1.193 47 P CA 0.633 63.772 63.100 0.064 0.000 0.763 47 P CB 0.610 32.332 31.700 0.036 0.000 0.810 48 G N 1.548 110.443 108.800 0.159 0.000 2.217 48 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.246 48 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.246 48 G C -0.210 174.788 174.900 0.163 0.000 0.990 48 G CA -0.422 44.778 45.100 0.165 0.000 0.627 48 G HN 0.490 nan 8.290 nan 0.000 0.522 49 Y N 2.247 122.539 120.300 -0.014 0.000 2.323 49 Y HA 0.522 5.071 4.550 -0.001 0.000 0.331 49 Y C -1.668 174.249 175.900 0.029 0.000 1.092 49 Y CA -2.028 56.055 58.100 -0.029 0.000 1.150 49 Y CB 1.668 40.072 38.460 -0.094 0.000 1.200 49 Y HN 0.020 nan 8.280 nan 0.000 0.472 50 P HA 0.112 nan 4.420 nan 0.000 0.284 50 P C -1.024 176.393 177.300 0.195 0.000 1.253 50 P CA -0.526 62.669 63.100 0.159 0.000 0.800 50 P CB 0.766 32.552 31.700 0.143 0.000 0.961 51 N N 1.840 120.605 118.700 0.107 0.000 2.492 51 N HA 0.079 4.819 4.740 -0.001 0.000 0.260 51 N C 0.915 176.417 175.510 -0.012 0.000 1.215 51 N CA 0.080 53.168 53.050 0.062 0.000 0.923 51 N CB 0.492 39.003 38.487 0.039 0.000 1.092 51 N HN 0.421 nan 8.380 nan 0.000 0.448 52 L N 0.379 121.536 121.223 -0.109 0.000 2.781 52 L HA 0.201 4.541 4.340 -0.001 0.000 0.245 52 L C 0.907 177.709 176.870 -0.113 0.000 1.118 52 L CA -0.063 54.623 54.840 -0.257 0.000 0.918 52 L CB 0.164 41.753 42.059 -0.783 0.000 1.246 52 L HN 0.387 nan 8.230 nan 0.000 0.526 53 K N 1.462 121.851 120.400 -0.018 0.000 2.419 53 K HA 0.178 4.498 4.320 -0.001 0.000 0.282 53 K C 1.042 177.652 176.600 0.016 0.000 1.056 53 K CA 1.002 57.315 56.287 0.043 0.000 1.035 53 K CB 0.282 32.806 32.500 0.041 0.000 0.921 53 K HN 0.240 nan 8.250 nan 0.000 0.472 54 G N 2.589 111.398 108.800 0.015 0.000 2.176 54 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.253 54 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.253 54 G C 0.033 174.941 174.900 0.013 0.000 0.979 54 G CA 0.432 45.534 45.100 0.003 0.000 0.641 54 G HN 0.641 nan 8.290 nan 0.000 0.530 55 Q N 1.150 120.966 119.800 0.026 0.000 2.392 55 Q HA 0.346 4.686 4.340 -0.001 0.000 0.262 55 Q C 0.764 176.804 176.000 0.068 0.000 1.003 55 Q CA -0.210 55.619 55.803 0.043 0.000 0.888 55 Q CB 0.337 29.115 28.738 0.067 0.000 1.260 55 Q HN 0.378 nan 8.270 nan 0.000 0.435 56 N N 2.598 121.341 118.700 0.072 0.000 2.294 56 N HA -0.159 4.581 4.740 -0.001 0.000 0.263 56 N C 0.420 176.003 175.510 0.122 0.000 1.281 56 N CA 0.615 53.715 53.050 0.084 0.000 0.846 56 N CB 0.559 39.091 38.487 0.075 0.000 1.061 56 N HN 0.870 nan 8.380 nan 0.000 0.478 57 E N 2.711 122.961 120.200 0.083 0.000 2.038 57 E HA -0.301 4.048 4.350 -0.001 0.000 0.195 57 E C 1.223 177.867 176.600 0.074 0.000 1.000 57 E CA 1.295 57.740 56.400 0.076 0.000 0.803 57 E CB 0.041 29.774 29.700 0.055 0.000 0.750 57 E HN 0.636 nan 8.360 nan 0.000 0.448 58 Q N -0.394 119.451 119.800 0.074 0.000 2.170 58 Q HA -0.195 4.145 4.340 -0.001 0.000 0.203 58 Q C 1.735 177.775 176.000 0.068 0.000 0.976 58 Q CA 1.543 57.382 55.803 0.059 0.000 0.858 58 Q CB -0.552 28.219 28.738 0.055 0.000 0.907 58 Q HN 0.497 nan 8.270 nan 0.000 0.433 59 Y N -0.102 120.197 120.300 -0.000 0.000 2.200 59 Y HA -0.102 4.448 4.550 0.000 0.000 0.290 59 Y C 1.684 177.582 175.900 -0.002 0.000 1.137 59 Y CA 1.502 59.598 58.100 -0.007 0.000 1.163 59 Y CB -0.138 38.315 38.460 -0.010 0.000 0.988 59 Y HN 0.137 nan 8.280 nan 0.000 0.518 60 I N -1.079 119.474 120.570 -0.029 0.000 2.163 60 I HA -0.337 3.833 4.170 -0.001 0.000 0.243 60 I C 2.212 178.258 176.117 -0.117 0.000 1.085 60 I CA 1.415 62.659 61.300 -0.093 0.000 1.347 60 I CB -0.633 37.381 38.000 0.023 0.000 1.044 60 I HN 0.080 nan 8.210 nan 0.000 0.408 61 V N 0.948 120.825 119.914 -0.062 0.000 2.295 61 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 61 V C 2.658 178.694 176.094 -0.097 0.000 1.049 61 V CA 2.305 64.576 62.300 -0.049 0.000 1.024 61 V CB -0.856 30.958 31.823 -0.015 0.000 0.648 61 V HN 0.606 nan 8.190 nan 0.000 0.447 62 S N 1.171 116.784 115.700 -0.145 0.000 2.368 62 S HA -0.196 4.273 4.470 -0.001 0.000 0.224 62 S C 2.162 176.613 174.600 -0.249 0.000 1.029 62 S CA 1.584 59.687 58.200 -0.162 0.000 0.988 62 S CB -0.752 62.367 63.200 -0.134 0.000 0.838 62 S HN 0.724 nan 8.310 nan 0.000 0.462 63 S N 2.650 118.096 115.700 -0.423 0.000 2.368 63 S HA 0.003 4.472 4.470 -0.001 0.000 0.224 63 S C 1.923 176.410 174.600 -0.187 0.000 1.029 63 S CA 1.071 59.003 58.200 -0.447 0.000 0.988 63 S CB -1.033 61.763 63.200 -0.674 0.000 0.838 63 S HN 0.554 nan 8.310 nan 0.000 0.462 64 I N 2.224 122.767 120.570 -0.045 0.000 2.163 64 I HA -0.213 3.956 4.170 -0.001 0.000 0.243 64 I C 2.660 178.815 176.117 0.064 0.000 1.085 64 I CA 1.544 62.911 61.300 0.113 0.000 1.347 64 I CB -0.403 37.632 38.000 0.057 0.000 1.044 64 I HN 0.295 nan 8.210 nan 0.000 0.408 65 K N 1.001 121.390 120.400 -0.019 0.000 2.152 65 K HA -0.182 4.137 4.320 -0.001 0.000 0.206 65 K C 2.229 178.798 176.600 -0.052 0.000 1.048 65 K CA 1.553 57.826 56.287 -0.024 0.000 0.933 65 K CB -0.324 32.153 32.500 -0.038 0.000 0.721 65 K HN 0.364 nan 8.250 nan 0.000 0.447 66 A N 0.770 123.507 122.820 -0.138 0.000 1.930 66 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 66 A C 1.822 179.286 177.584 -0.200 0.000 1.175 66 A CA 1.134 53.045 52.037 -0.209 0.000 0.627 66 A CB -0.616 18.184 19.000 -0.333 0.000 0.815 66 A HN 0.227 nan 8.150 nan 0.000 0.443 67 Y N 0.087 120.359 120.300 -0.047 0.000 2.145 67 Y HA -0.185 4.364 4.550 -0.001 0.000 0.286 67 Y C 2.388 178.275 175.900 -0.023 0.000 1.145 67 Y CA 1.753 59.834 58.100 -0.032 0.000 1.148 67 Y CB -0.411 38.031 38.460 -0.031 0.000 0.981 67 Y HN 0.311 nan 8.280 nan 0.000 0.507 68 K N 0.576 121.058 120.400 0.137 0.000 2.103 68 K HA -0.201 4.119 4.320 -0.001 0.000 0.207 68 K C 0.742 177.364 176.600 0.037 0.000 1.048 68 K CA 1.933 58.263 56.287 0.072 0.000 0.930 68 K CB -0.325 32.205 32.500 0.051 0.000 0.716 68 K HN 0.442 nan 8.250 nan 0.000 0.444 69 N N 0.236 118.944 118.700 0.014 0.000 2.314 69 N HA 0.020 4.759 4.740 -0.001 0.000 0.200 69 N C -0.701 174.806 175.510 -0.004 0.000 1.135 69 N CA -0.082 52.967 53.050 -0.002 0.000 0.835 69 N CB 0.520 38.996 38.487 -0.019 0.000 0.989 69 N HN 0.004 nan 8.380 nan 0.000 0.478 70 K N 0.193 120.600 120.400 0.011 0.000 3.069 70 K HA -0.216 4.103 4.320 -0.001 0.000 0.267 70 K C -0.132 176.456 176.600 -0.020 0.000 1.082 70 K CA 0.716 57.011 56.287 0.012 0.000 0.782 70 K CB -1.945 30.564 32.500 0.015 0.000 1.230 70 K HN 0.525 nan 8.250 nan 0.000 0.488 71 E N -0.424 119.740 120.200 -0.059 0.000 2.478 71 E HA 0.035 4.385 4.350 -0.001 0.000 0.194 71 E C 0.074 176.608 176.600 -0.110 0.000 1.045 71 E CA 0.175 56.529 56.400 -0.078 0.000 0.868 71 E CB 0.277 29.923 29.700 -0.090 0.000 0.885 71 E HN 0.226 nan 8.360 nan 0.000 0.505 72 R N 0.799 121.212 120.500 -0.145 0.000 2.338 72 R HA 0.475 4.814 4.340 -0.001 0.000 0.317 72 R C -0.692 175.609 176.300 0.001 0.000 0.968 72 R CA -0.214 55.807 56.100 -0.131 0.000 0.849 72 R CB 1.889 31.973 30.300 -0.360 0.000 1.128 72 R HN -0.089 nan 8.270 nan 0.000 0.448 73 S N 0.298 116.005 115.700 0.011 0.000 2.704 73 S HA 0.839 5.308 4.470 -0.001 0.000 0.296 73 S C -0.425 174.194 174.600 0.032 0.000 1.138 73 S CA -0.157 58.062 58.200 0.030 0.000 0.875 73 S CB 2.131 65.339 63.200 0.014 0.000 1.151 73 S HN 0.935 nan 8.310 nan 0.000 0.500 74 G N 0.003 108.820 108.800 0.028 0.000 2.814 74 G HA2 0.352 4.312 3.960 -0.001 0.000 0.677 74 G HA3 0.352 4.312 3.960 -0.001 0.000 0.677 74 G C 0.587 175.500 174.900 0.021 0.000 1.429 74 G CA -0.252 44.860 45.100 0.020 0.000 0.868 74 G HN 1.964 nan 8.290 nan 0.000 0.553 75 G N -0.943 107.864 108.800 0.012 0.000 2.596 75 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.295 75 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.295 75 G C 1.165 176.058 174.900 -0.010 0.000 1.240 75 G CA 0.954 46.055 45.100 0.002 0.000 0.985 75 G HN 1.739 nan 8.290 nan 0.000 0.555 76 L N 1.727 122.926 121.223 -0.041 0.000 2.627 76 L HA 0.308 4.648 4.340 -0.001 0.000 0.233 76 L C 3.057 179.877 176.870 -0.083 0.000 1.144 76 L CA 0.856 55.641 54.840 -0.092 0.000 0.892 76 L CB -0.622 41.307 42.059 -0.218 0.000 1.039 76 L HN 0.719 nan 8.230 nan 0.000 0.442 77 A N 0.871 123.693 122.820 0.003 0.000 1.978 77 A HA -0.215 4.105 4.320 -0.001 0.000 0.220 77 A C 2.584 180.187 177.584 0.032 0.000 1.170 77 A CA 1.764 53.854 52.037 0.088 0.000 0.636 77 A CB -0.362 18.750 19.000 0.187 0.000 0.810 77 A HN 0.426 nan 8.150 nan 0.000 0.448 78 A N -0.682 122.145 122.820 0.011 0.000 2.019 78 A HA 0.033 4.352 4.320 -0.001 0.000 0.219 78 A C 2.178 179.744 177.584 -0.029 0.000 1.164 78 A CA 1.691 53.732 52.037 0.006 0.000 0.644 78 A CB -0.705 18.299 19.000 0.007 0.000 0.805 78 A HN 0.371 nan 8.150 nan 0.000 0.449 79 V N -0.934 118.938 119.914 -0.069 0.000 2.307 79 V HA -0.242 3.878 4.120 -0.001 0.000 0.245 79 V C 2.511 178.524 176.094 -0.135 0.000 1.045 79 V CA 2.263 64.511 62.300 -0.087 0.000 1.024 79 V CB -0.538 31.220 31.823 -0.108 0.000 0.651 79 V HN 0.643 nan 8.190 nan 0.000 0.449 80 M N -0.454 118.988 119.600 -0.263 0.000 2.319 80 M HA -0.101 4.379 4.480 -0.001 0.000 0.265 80 M C 2.069 178.216 176.300 -0.256 0.000 1.068 80 M CA 1.548 56.603 55.300 -0.408 0.000 1.118 80 M CB -0.575 31.450 32.600 -0.958 0.000 1.395 80 M HN 0.300 nan 8.290 nan 0.000 0.435 81 Q N -0.605 119.141 119.800 -0.089 0.000 2.096 81 Q HA -0.181 4.159 4.340 -0.001 0.000 0.204 81 Q C 2.075 178.084 176.000 0.015 0.000 0.982 81 Q CA 1.814 57.647 55.803 0.051 0.000 0.850 81 Q CB -0.400 28.384 28.738 0.076 0.000 0.901 81 Q HN 0.690 nan 8.270 nan 0.000 0.422 82 A N 0.712 123.525 122.820 -0.013 0.000 1.898 82 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 82 A C 2.033 179.614 177.584 -0.004 0.000 1.181 82 A CA 1.104 53.139 52.037 -0.004 0.000 0.620 82 A CB -0.265 18.730 19.000 -0.008 0.000 0.819 82 A HN 0.244 nan 8.150 nan 0.000 0.442 83 Q N -0.646 119.141 119.800 -0.020 0.000 2.123 83 Q HA -0.022 4.317 4.340 -0.001 0.000 0.199 83 Q C 2.379 178.383 176.000 0.008 0.000 0.966 83 Q CA 1.397 57.196 55.803 -0.006 0.000 0.845 83 Q CB -0.554 28.176 28.738 -0.013 0.000 0.907 83 Q HN 0.652 nan 8.270 nan 0.000 0.439 84 A N 1.348 124.173 122.820 0.007 0.000 1.969 84 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 84 A C 2.311 179.919 177.584 0.041 0.000 1.169 84 A CA 1.714 53.776 52.037 0.041 0.000 0.635 84 A CB -0.487 18.572 19.000 0.099 0.000 0.810 84 A HN 0.448 nan 8.150 nan 0.000 0.445 85 S N -0.181 115.539 115.700 0.034 0.000 2.474 85 S HA 0.002 4.471 4.470 -0.001 0.000 0.235 85 S C 1.400 176.014 174.600 0.022 0.000 0.997 85 S CA 1.154 59.371 58.200 0.028 0.000 0.949 85 S CB -0.556 62.658 63.200 0.024 0.000 0.766 85 S HN 0.449 nan 8.310 nan 0.000 0.517 86 L N 0.538 121.773 121.223 0.021 0.000 2.591 86 L HA 0.409 4.748 4.340 -0.001 0.000 0.228 86 L C -0.014 176.869 176.870 0.021 0.000 1.133 86 L CA 0.060 54.912 54.840 0.019 0.000 0.880 86 L CB -0.167 41.903 42.059 0.018 0.000 1.033 86 L HN 0.266 nan 8.230 nan 0.000 0.450 87 L N -0.136 121.102 121.223 0.025 0.000 2.333 87 L HA 0.360 4.699 4.340 -0.001 0.000 0.280 87 L C 0.507 177.391 176.870 0.023 0.000 1.004 87 L CA -0.464 54.392 54.840 0.027 0.000 0.820 87 L CB 1.907 43.987 42.059 0.036 0.000 1.247 87 L HN 0.065 nan 8.230 nan 0.000 0.416 88 S N 0.063 115.775 115.700 0.019 0.000 2.614 88 S HA 0.106 4.576 4.470 -0.001 0.000 0.265 88 S C 0.583 175.192 174.600 0.016 0.000 1.303 88 S CA -0.594 57.615 58.200 0.015 0.000 1.000 88 S CB 1.326 64.533 63.200 0.012 0.000 0.935 88 S HN 0.606 nan 8.310 nan 0.000 0.551 89 D N 0.621 121.029 120.400 0.013 0.000 2.190 89 D HA -0.108 4.531 4.640 -0.001 0.000 0.200 89 D C 1.389 177.698 176.300 0.014 0.000 0.992 89 D CA 1.366 55.374 54.000 0.012 0.000 0.854 89 D CB -0.235 40.570 40.800 0.008 0.000 0.936 89 D HN 0.656 nan 8.370 nan 0.000 0.462 90 D N 0.017 120.425 120.400 0.013 0.000 2.123 90 D HA -0.118 4.522 4.640 -0.001 0.000 0.200 90 D C 1.371 177.682 176.300 0.018 0.000 0.976 90 D CA 0.690 54.698 54.000 0.013 0.000 0.831 90 D CB 0.168 40.973 40.800 0.009 0.000 0.974 90 D HN 0.155 nan 8.370 nan 0.000 0.469 91 D N 0.889 121.300 120.400 0.019 0.000 2.106 91 D HA -0.144 4.496 4.640 -0.001 0.000 0.191 91 D C 2.316 178.639 176.300 0.038 0.000 0.997 91 D CA 0.605 54.620 54.000 0.024 0.000 0.834 91 D CB -0.351 40.465 40.800 0.026 0.000 0.956 91 D HN 0.305 nan 8.370 nan 0.000 0.448 92 I N 1.204 121.796 120.570 0.037 0.000 2.163 92 I HA -0.299 3.870 4.170 -0.001 0.000 0.243 92 I C 2.549 178.696 176.117 0.049 0.000 1.085 92 I CA 1.174 62.501 61.300 0.045 0.000 1.347 92 I CB -0.320 37.698 38.000 0.030 0.000 1.044 92 I HN -0.067 nan 8.210 nan 0.000 0.408 93 A N 1.130 123.972 122.820 0.037 0.000 1.883 93 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 93 A C 2.065 179.678 177.584 0.049 0.000 1.186 93 A CA 2.126 54.185 52.037 0.037 0.000 0.624 93 A CB -0.707 18.308 19.000 0.026 0.000 0.822 93 A HN 0.426 nan 8.150 nan 0.000 0.444 94 N N 0.185 118.912 118.700 0.044 0.000 2.084 94 N HA -0.094 4.646 4.740 -0.001 0.000 0.190 94 N C 1.669 177.228 175.510 0.081 0.000 1.030 94 N CA 1.441 54.518 53.050 0.045 0.000 0.849 94 N CB -0.591 37.907 38.487 0.019 0.000 1.012 94 N HN 0.504 nan 8.380 nan 0.000 0.423 95 L N 0.678 121.961 121.223 0.100 0.000 2.017 95 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 95 L C 2.419 179.436 176.870 0.246 0.000 1.073 95 L CA 1.286 56.237 54.840 0.185 0.000 0.745 95 L CB -0.554 41.626 42.059 0.201 0.000 0.894 95 L HN 0.124 nan 8.230 nan 0.000 0.432 96 A N 0.026 122.945 122.820 0.165 0.000 1.883 96 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 96 A C 2.546 180.203 177.584 0.121 0.000 1.186 96 A CA 1.892 54.013 52.037 0.140 0.000 0.624 96 A CB -0.821 18.228 19.000 0.081 0.000 0.822 96 A HN 0.417 nan 8.150 nan 0.000 0.444 97 A N -1.280 121.600 122.820 0.099 0.000 1.883 97 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 97 A C 2.146 179.785 177.584 0.091 0.000 1.186 97 A CA 1.884 53.969 52.037 0.080 0.000 0.624 97 A CB -0.908 18.133 19.000 0.067 0.000 0.822 97 A HN 0.777 nan 8.150 nan 0.000 0.444 98 Y N -0.689 119.585 120.300 -0.043 0.000 2.049 98 Y HA -0.285 4.264 4.550 -0.000 0.000 0.277 98 Y C 2.230 178.053 175.900 -0.128 0.000 1.143 98 Y CA 1.921 59.940 58.100 -0.136 0.000 1.115 98 Y CB -1.025 37.268 38.460 -0.279 0.000 0.975 98 Y HN 0.366 nan 8.280 nan 0.000 0.487 99 Y N 0.508 120.640 120.300 -0.281 0.000 2.181 99 Y HA -0.212 4.338 4.550 -0.001 0.000 0.288 99 Y C 3.085 178.854 175.900 -0.217 0.000 1.146 99 Y CA 1.935 59.807 58.100 -0.380 0.000 1.164 99 Y CB -1.097 37.266 38.460 -0.163 0.000 0.982 99 Y HN 0.328 nan 8.280 nan 0.000 0.515 100 S N -1.003 114.722 115.700 0.042 0.000 2.447 100 S HA -0.155 4.314 4.470 -0.001 0.000 0.233 100 S C 1.925 176.516 174.600 -0.015 0.000 1.006 100 S CA 1.010 59.226 58.200 0.026 0.000 0.957 100 S CB -0.824 62.404 63.200 0.047 0.000 0.773 100 S HN 0.458 nan 8.310 nan 0.000 0.507 101 S N 0.845 116.514 115.700 -0.052 0.000 2.558 101 S HA 0.313 4.782 4.470 -0.001 0.000 0.217 101 S C 0.714 175.271 174.600 -0.070 0.000 0.975 101 S CA -0.567 57.606 58.200 -0.045 0.000 0.912 101 S CB -0.658 62.530 63.200 -0.020 0.000 0.776 101 S HN 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