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_B 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 4.141 3.960 0.301 0.000 0.244 22 G C 0.000 174.914 174.900 0.023 0.000 0.946 22 G CA 0.000 45.114 45.100 0.023 0.000 0.502 23 D N 0.252 120.664 120.400 0.020 0.000 2.472 23 D HA 0.547 5.368 4.640 0.301 0.000 0.234 23 D C 1.270 177.582 176.300 0.020 0.000 1.088 23 D CA 0.172 54.180 54.000 0.014 0.000 0.882 23 D CB 1.231 42.033 40.800 0.003 0.000 1.037 23 D HN 0.564 nan 8.370 nan 0.000 0.520 24 A N 3.542 126.385 122.820 0.039 0.000 2.024 24 A HA -0.036 4.464 4.320 0.301 0.000 0.220 24 A C 2.038 179.643 177.584 0.035 0.000 1.164 24 A CA 1.804 53.888 52.037 0.079 0.000 0.643 24 A CB -0.291 18.769 19.000 0.101 0.000 0.806 24 A HN 0.605 nan 8.150 nan 0.000 0.451 25 A N -0.271 122.550 122.820 0.001 0.000 1.897 25 A HA 0.259 4.760 4.320 0.301 0.000 0.215 25 A C 2.477 180.009 177.584 -0.087 0.000 1.181 25 A CA 1.736 53.750 52.037 -0.038 0.000 0.620 25 A CB -0.905 18.083 19.000 -0.021 0.000 0.821 25 A HN 0.991 nan 8.150 nan 0.000 0.443 26 A N -0.360 122.423 122.820 -0.062 0.000 1.930 26 A HA 0.167 4.668 4.320 0.301 0.000 0.217 26 A C 2.384 179.901 177.584 -0.111 0.000 1.175 26 A CA 1.776 53.770 52.037 -0.072 0.000 0.627 26 A CB -1.356 17.621 19.000 -0.039 0.000 0.815 26 A HN 0.705 nan 8.150 nan 0.000 0.443 27 G N -0.721 108.017 108.800 -0.104 0.000 2.469 27 G HA2 -0.332 3.809 3.960 0.301 0.000 0.219 27 G HA3 -0.332 3.809 3.960 0.301 0.000 0.219 27 G C 1.628 176.254 174.900 -0.457 0.000 1.150 27 G CA 1.172 46.185 45.100 -0.146 0.000 0.763 27 G HN 0.623 nan 8.290 nan 0.000 0.561 28 Q N 0.038 119.427 119.800 -0.686 0.000 2.084 28 Q HA -0.023 4.498 4.340 0.301 0.000 0.202 28 Q C 2.851 178.524 176.000 -0.544 0.000 0.978 28 Q CA 1.476 56.614 55.803 -1.108 0.000 0.844 28 Q CB -0.292 27.998 28.738 -0.747 0.000 0.898 28 Q HN 0.435 nan 8.270 nan 0.000 0.426 29 A N 0.880 123.515 122.820 -0.308 0.000 1.877 29 A HA -0.213 4.288 4.320 0.301 0.000 0.216 29 A C 2.012 179.509 177.584 -0.146 0.000 1.186 29 A CA 1.825 53.755 52.037 -0.179 0.000 0.620 29 A CB -0.505 18.425 19.000 -0.117 0.000 0.822 29 A HN 0.256 nan 8.150 nan 0.000 0.443 30 K N 0.127 120.444 120.400 -0.139 0.000 2.281 30 K HA 0.015 4.516 4.320 0.301 0.000 0.203 30 K C 1.630 178.197 176.600 -0.055 0.000 1.046 30 K CA 1.314 57.555 56.287 -0.077 0.000 0.938 30 K CB -0.404 32.066 32.500 -0.050 0.000 0.737 30 K HN 0.382 nan 8.250 nan 0.000 0.458 31 A N -0.296 122.448 122.820 -0.127 0.000 2.169 31 A HA 0.220 4.720 4.320 0.301 0.000 0.212 31 A C 2.113 179.724 177.584 0.047 0.000 1.153 31 A CA 0.978 53.002 52.037 -0.023 0.000 0.756 31 A CB -0.506 18.361 19.000 -0.223 0.000 0.813 31 A HN 0.327 nan 8.150 nan 0.000 0.471 32 A N 0.391 123.204 122.820 -0.012 0.000 1.948 32 A HA -0.136 4.365 4.320 0.301 0.000 0.220 32 A C 2.301 179.919 177.584 0.055 0.000 1.177 32 A CA 2.368 54.418 52.037 0.022 0.000 0.636 32 A CB -1.220 17.778 19.000 -0.004 0.000 0.815 32 A HN 1.146 nan 8.150 nan 0.000 0.449 33 V N -2.471 117.475 119.914 0.055 0.000 2.358 33 V HA -0.249 4.051 4.120 0.301 0.000 0.246 33 V C 2.314 178.472 176.094 0.106 0.000 1.047 33 V CA 1.760 64.098 62.300 0.063 0.000 1.035 33 V CB -1.921 29.930 31.823 0.047 0.000 0.658 33 V HN 0.598 nan 8.190 nan 0.000 0.452 34 C N 1.520 120.918 119.300 0.164 0.000 2.435 34 C HA 0.200 4.840 4.460 0.301 0.000 0.279 34 C C 3.300 178.445 174.990 0.258 0.000 1.321 34 C CA 0.604 59.773 59.018 0.250 0.000 1.752 34 C CB -1.737 26.206 27.740 0.339 0.000 1.959 34 C HN 0.682 nan 8.230 nan 0.000 0.500 35 A N 1.086 124.043 122.820 0.229 0.000 2.019 35 A HA 0.103 4.604 4.320 0.301 0.000 0.219 35 A C 2.378 180.032 177.584 0.117 0.000 1.164 35 A CA 1.796 53.950 52.037 0.196 0.000 0.644 35 A CB -0.750 18.348 19.000 0.162 0.000 0.805 35 A HN 0.612 nan 8.150 nan 0.000 0.449 36 A N -1.756 121.116 122.820 0.086 0.000 2.024 36 A HA -0.151 4.350 4.320 0.301 0.000 0.220 36 A C 1.956 179.552 177.584 0.020 0.000 1.164 36 A CA 1.886 53.949 52.037 0.045 0.000 0.643 36 A CB -0.711 18.311 19.000 0.038 0.000 0.806 36 A HN 0.635 nan 8.150 nan 0.000 0.451 37 C N -3.637 115.668 119.300 0.008 0.000 3.637 37 C HA 0.292 4.932 4.460 0.301 0.000 0.439 37 C C 1.566 176.461 174.990 -0.157 0.000 1.443 37 C CA -0.125 58.862 59.018 -0.052 0.000 2.037 37 C CB -0.515 27.174 27.740 -0.084 0.000 2.957 37 C HN 0.687 nan 8.230 nan 0.000 0.669 38 H N 0.882 120.010 119.070 0.097 0.000 2.594 38 H HA 0.348 5.083 4.556 0.299 0.000 0.279 38 H C 1.164 176.528 175.328 0.061 0.000 1.042 38 H CA 1.194 57.271 56.048 0.048 0.000 1.177 38 H CB 0.425 30.143 29.762 -0.073 0.000 1.524 38 H HN 0.522 nan 8.280 nan 0.000 0.537 39 G N 0.357 109.245 108.800 0.146 0.000 2.719 39 G HA2 -0.117 4.024 3.960 0.301 0.000 0.686 39 G HA3 -0.117 4.024 3.960 0.301 0.000 0.686 39 G C 0.818 175.821 174.900 0.170 0.000 1.201 39 G CA -0.201 44.975 45.100 0.127 0.000 0.768 39 G HN 0.355 nan 8.290 nan 0.000 0.629 40 A N 0.560 123.458 122.820 0.129 0.000 2.067 40 A HA 0.156 4.656 4.320 0.301 0.000 0.219 40 A C 1.859 179.546 177.584 0.170 0.000 1.158 40 A CA 2.325 54.447 52.037 0.142 0.000 0.661 40 A CB -0.213 18.843 19.000 0.092 0.000 0.801 40 A HN 1.361 nan 8.150 nan 0.000 0.452 41 D N -3.011 117.478 120.400 0.148 0.000 2.395 41 D HA 0.327 5.148 4.640 0.301 0.000 0.213 41 D C 1.074 177.474 176.300 0.166 0.000 1.110 41 D CA 0.637 54.718 54.000 0.134 0.000 0.835 41 D CB -0.436 40.412 40.800 0.081 0.000 0.965 41 D HN 0.641 nan 8.370 nan 0.000 0.505 42 G N 0.233 109.176 108.800 0.237 0.000 2.176 42 G HA2 -0.266 3.875 3.960 0.301 0.000 0.253 42 G HA3 -0.266 3.875 3.960 0.301 0.000 0.253 42 G C -0.234 174.729 174.900 0.105 0.000 0.979 42 G CA -0.292 44.937 45.100 0.215 0.000 0.641 42 G HN 0.359 nan 8.290 nan 0.000 0.530 43 N N 1.085 119.846 118.700 0.102 0.000 2.425 43 N HA 0.659 5.580 4.740 0.301 0.000 0.268 43 N C 0.407 175.965 175.510 0.081 0.000 0.991 43 N CA 0.552 53.648 53.050 0.077 0.000 0.931 43 N CB 1.609 40.129 38.487 0.055 0.000 1.130 43 N HN 0.650 nan 8.380 nan 0.000 0.493 44 A N 0.941 123.814 122.820 0.089 0.000 2.351 44 A HA 0.414 4.915 4.320 0.301 0.000 0.257 44 A C 1.144 178.739 177.584 0.019 0.000 1.087 44 A CA -0.102 51.978 52.037 0.072 0.000 0.798 44 A CB 0.205 19.281 19.000 0.126 0.000 1.033 44 A HN 0.724 nan 8.150 nan 0.000 0.488 45 T N -1.006 113.528 114.554 -0.034 0.000 2.955 45 T HA 0.269 4.800 4.350 0.301 0.000 0.251 45 T C 0.286 174.913 174.700 -0.121 0.000 1.002 45 T CA 0.057 62.123 62.100 -0.057 0.000 0.970 45 T CB -0.414 68.424 68.868 -0.050 0.000 1.091 45 T HN 0.291 nan 8.240 nan 0.000 0.495 46 I N 3.679 124.106 120.570 -0.239 0.000 2.496 46 I HA 0.325 4.676 4.170 0.301 0.000 0.285 46 I C -2.390 173.549 176.117 -0.297 0.000 1.080 46 I CA -2.305 58.740 61.300 -0.425 0.000 1.404 46 I CB 0.467 37.901 38.000 -0.943 0.000 1.403 46 I HN -0.011 nan 8.210 nan 0.000 0.539 47 P HA 0.124 nan 4.420 nan 0.000 0.264 47 P C 0.792 178.118 177.300 0.043 0.000 1.193 47 P CA 0.564 63.629 63.100 -0.057 0.000 0.763 47 P CB 0.587 32.261 31.700 -0.045 0.000 0.810 48 G N 1.266 110.124 108.800 0.097 0.000 2.184 48 G HA2 -0.267 3.874 3.960 0.301 0.000 0.264 48 G HA3 -0.267 3.874 3.960 0.301 0.000 0.264 48 G C -0.173 174.894 174.900 0.278 0.000 0.975 48 G CA -0.262 44.936 45.100 0.164 0.000 0.642 48 G HN 0.394 nan 8.290 nan 0.000 0.536 49 Y N 1.904 122.196 120.300 -0.014 0.000 2.301 49 Y HA 0.544 5.278 4.550 0.307 0.000 0.325 49 Y C -1.385 174.533 175.900 0.029 0.000 1.203 49 Y CA -2.678 55.408 58.100 -0.023 0.000 1.255 49 Y CB 1.028 39.425 38.460 -0.106 0.000 1.232 49 Y HN 0.050 nan 8.280 nan 0.000 0.501 50 P HA 0.198 nan 4.420 nan 0.000 0.286 50 P C -0.850 176.572 177.300 0.203 0.000 1.261 50 P CA -0.575 62.628 63.100 0.172 0.000 0.821 50 P CB 1.104 32.888 31.700 0.141 0.000 1.013 51 N N 1.586 120.354 118.700 0.112 0.000 2.525 51 N HA 0.147 5.067 4.740 0.301 0.000 0.271 51 N C 0.932 176.437 175.510 -0.009 0.000 1.194 51 N CA -0.145 52.946 53.050 0.069 0.000 0.964 51 N CB 0.808 39.323 38.487 0.046 0.000 1.126 51 N HN 0.422 nan 8.380 nan 0.000 0.452 52 L N -0.135 121.026 121.223 -0.104 0.000 2.749 52 L HA 0.214 4.735 4.340 0.301 0.000 0.242 52 L C 0.898 177.723 176.870 -0.076 0.000 1.103 52 L CA -0.084 54.619 54.840 -0.228 0.000 0.906 52 L CB 0.092 41.716 42.059 -0.724 0.000 1.228 52 L HN 0.410 nan 8.230 nan 0.000 0.517 53 K N 1.663 122.064 120.400 0.002 0.000 2.453 53 K HA 0.140 4.641 4.320 0.301 0.000 0.280 53 K C 1.108 177.726 176.600 0.030 0.000 1.045 53 K CA 1.023 57.346 56.287 0.060 0.000 1.059 53 K CB 0.234 32.764 32.500 0.051 0.000 0.901 53 K HN 0.246 nan 8.250 nan 0.000 0.475 54 G N 2.455 111.272 108.800 0.028 0.000 2.184 54 G HA2 -0.308 3.832 3.960 0.301 0.000 0.264 54 G HA3 -0.308 3.832 3.960 0.301 0.000 0.264 54 G C 0.017 174.932 174.900 0.025 0.000 0.975 54 G CA 0.553 45.661 45.100 0.013 0.000 0.642 54 G HN 0.671 nan 8.290 nan 0.000 0.536 55 Q N 0.637 120.463 119.800 0.043 0.000 2.421 55 Q HA 0.412 4.932 4.340 0.301 0.000 0.255 55 Q C 0.598 176.648 176.000 0.083 0.000 1.013 55 Q CA -0.015 55.825 55.803 0.063 0.000 0.895 55 Q CB 0.288 29.087 28.738 0.101 0.000 1.271 55 Q HN 0.469 nan 8.270 nan 0.000 0.460 56 N N 1.906 120.657 118.700 0.085 0.000 2.359 56 N HA -0.134 4.787 4.740 0.301 0.000 0.261 56 N C 0.605 176.193 175.510 0.130 0.000 1.267 56 N CA 0.776 53.883 53.050 0.094 0.000 0.864 56 N CB 0.501 39.038 38.487 0.083 0.000 1.063 56 N HN 0.776 nan 8.380 nan 0.000 0.474 57 E N 2.127 122.380 120.200 0.087 0.000 2.049 57 E HA -0.352 4.179 4.350 0.301 0.000 0.198 57 E C 1.040 177.686 176.600 0.076 0.000 1.007 57 E CA 1.652 58.099 56.400 0.078 0.000 0.809 57 E CB 0.107 29.840 29.700 0.055 0.000 0.749 57 E HN 0.738 nan 8.360 nan 0.000 0.450 58 Q N -0.750 119.096 119.800 0.077 0.000 2.224 58 Q HA -0.168 4.352 4.340 0.301 0.000 0.203 58 Q C 1.722 177.769 176.000 0.078 0.000 0.970 58 Q CA 1.431 57.272 55.803 0.063 0.000 0.865 58 Q CB -0.533 28.240 28.738 0.058 0.000 0.922 58 Q HN 0.458 nan 8.270 nan 0.000 0.445 59 Y N 0.606 120.909 120.300 0.006 0.000 2.263 59 Y HA -0.090 4.473 4.550 0.020 0.000 0.292 59 Y C 1.627 177.531 175.900 0.006 0.000 1.130 59 Y CA 0.953 59.053 58.100 0.001 0.000 1.179 59 Y CB -0.051 38.408 38.460 -0.003 0.000 0.998 59 Y HN 0.040 nan 8.280 nan 0.000 0.532 60 I N -1.081 119.466 120.570 -0.038 0.000 2.163 60 I HA -0.334 4.017 4.170 0.301 0.000 0.243 60 I C 2.264 178.305 176.117 -0.126 0.000 1.085 60 I CA 1.401 62.636 61.300 -0.108 0.000 1.347 60 I CB -0.698 37.318 38.000 0.026 0.000 1.044 60 I HN 0.061 nan 8.210 nan 0.000 0.408 61 V N 1.087 120.966 119.914 -0.059 0.000 2.252 61 V HA -0.338 3.962 4.120 0.301 0.000 0.249 61 V C 2.708 178.744 176.094 -0.095 0.000 1.056 61 V CA 2.501 64.772 62.300 -0.049 0.000 1.022 61 V CB -1.005 30.810 31.823 -0.014 0.000 0.641 61 V HN 0.650 nan 8.190 nan 0.000 0.445 62 S N 1.061 116.681 115.700 -0.134 0.000 2.382 62 S HA -0.205 4.446 4.470 0.301 0.000 0.228 62 S C 2.108 176.570 174.600 -0.230 0.000 1.027 62 S CA 1.764 59.875 58.200 -0.148 0.000 0.991 62 S CB -0.719 62.417 63.200 -0.107 0.000 0.823 62 S HN 0.755 nan 8.310 nan 0.000 0.469 63 S N 2.230 117.691 115.700 -0.398 0.000 2.387 63 S HA 0.079 4.730 4.470 0.301 0.000 0.226 63 S C 1.900 176.412 174.600 -0.147 0.000 1.026 63 S CA 0.903 58.858 58.200 -0.409 0.000 0.972 63 S CB -0.926 61.871 63.200 -0.671 0.000 0.814 63 S HN 0.570 nan 8.310 nan 0.000 0.477 64 I N 1.890 122.429 120.570 -0.052 0.000 2.226 64 I HA -0.163 4.188 4.170 0.301 0.000 0.245 64 I C 2.673 178.822 176.117 0.053 0.000 1.100 64 I CA 1.331 62.682 61.300 0.086 0.000 1.374 64 I CB -0.321 37.698 38.000 0.031 0.000 1.057 64 I HN 0.257 nan 8.210 nan 0.000 0.413 65 K N 0.955 121.340 120.400 -0.025 0.000 2.103 65 K HA -0.161 4.339 4.320 0.301 0.000 0.207 65 K C 2.269 178.835 176.600 -0.057 0.000 1.048 65 K CA 1.447 57.716 56.287 -0.029 0.000 0.930 65 K CB -0.268 32.208 32.500 -0.041 0.000 0.716 65 K HN 0.335 nan 8.250 nan 0.000 0.444 66 A N 0.759 123.498 122.820 -0.135 0.000 1.902 66 A HA -0.186 4.314 4.320 0.301 0.000 0.217 66 A C 1.866 179.316 177.584 -0.224 0.000 1.181 66 A CA 1.354 53.262 52.037 -0.214 0.000 0.623 66 A CB -0.751 18.049 19.000 -0.334 0.000 0.818 66 A HN 0.254 nan 8.150 nan 0.000 0.443 67 Y N -0.114 120.153 120.300 -0.054 0.000 2.145 67 Y HA -0.193 4.506 4.550 0.247 0.000 0.286 67 Y C 2.407 178.289 175.900 -0.031 0.000 1.145 67 Y CA 1.817 59.892 58.100 -0.041 0.000 1.148 67 Y CB -0.436 37.998 38.460 -0.045 0.000 0.981 67 Y HN 0.298 nan 8.280 nan 0.000 0.507 68 K N 0.598 121.070 120.400 0.120 0.000 2.074 68 K HA -0.230 4.270 4.320 0.301 0.000 0.209 68 K C 1.003 177.620 176.600 0.028 0.000 1.048 68 K CA 2.064 58.387 56.287 0.060 0.000 0.926 68 K CB -0.338 32.186 32.500 0.039 0.000 0.713 68 K HN 0.441 nan 8.250 nan 0.000 0.444 69 N N 0.365 119.067 118.700 0.004 0.000 2.461 69 N HA 0.022 4.942 4.740 0.301 0.000 0.188 69 N C -0.712 174.791 175.510 -0.013 0.000 1.134 69 N CA 0.112 53.156 53.050 -0.010 0.000 0.878 69 N CB 0.318 38.790 38.487 -0.025 0.000 0.972 69 N HN 0.107 nan 8.380 nan 0.000 0.456 70 K N -0.112 120.286 120.400 -0.003 0.000 3.069 70 K HA -0.248 4.253 4.320 0.301 0.000 0.267 70 K C -0.328 176.252 176.600 -0.033 0.000 1.082 70 K CA 0.644 56.930 56.287 -0.003 0.000 0.782 70 K CB -1.400 31.105 32.500 0.009 0.000 1.230 70 K HN 0.502 nan 8.250 nan 0.000 0.488 71 E N 0.248 120.404 120.200 -0.073 0.000 2.489 71 E HA 0.029 4.559 4.350 0.301 0.000 0.193 71 E C 0.069 176.594 176.600 -0.125 0.000 1.057 71 E CA 0.236 56.583 56.400 -0.088 0.000 0.866 71 E CB 0.307 29.952 29.700 -0.093 0.000 0.916 71 E HN 0.230 nan 8.360 nan 0.000 0.500 72 R N 0.364 120.764 120.500 -0.168 0.000 2.480 72 R HA 0.462 4.983 4.340 0.301 0.000 0.306 72 R C -0.847 175.436 176.300 -0.028 0.000 0.958 72 R CA -0.274 55.729 56.100 -0.160 0.000 0.861 72 R CB 2.207 32.266 30.300 -0.403 0.000 1.171 72 R HN -0.126 nan 8.270 nan 0.000 0.445 73 S N 0.960 116.663 115.700 0.005 0.000 2.651 73 S HA 0.826 5.477 4.470 0.301 0.000 0.279 73 S C -0.828 173.792 174.600 0.034 0.000 1.148 73 S CA 0.216 58.435 58.200 0.030 0.000 0.837 73 S CB 1.823 65.031 63.200 0.012 0.000 1.138 73 S HN 0.959 nan 8.310 nan 0.000 0.478 74 G N 0.669 109.488 108.800 0.033 0.000 2.733 74 G HA2 0.390 4.531 3.960 0.301 0.000 0.686 74 G HA3 0.390 4.531 3.960 0.301 0.000 0.686 74 G C 0.921 175.840 174.900 0.031 0.000 1.373 74 G CA 0.154 45.270 45.100 0.027 0.000 0.838 74 G HN 2.252 nan 8.290 nan 0.000 0.588 75 G N -0.501 108.314 108.800 0.024 0.000 2.651 75 G HA2 -0.206 3.935 3.960 0.301 0.000 0.315 75 G HA3 -0.206 3.935 3.960 0.301 0.000 0.315 75 G C 1.358 176.268 174.900 0.017 0.000 1.258 75 G CA 1.257 46.371 45.100 0.024 0.000 1.002 75 G HN 1.706 nan 8.290 nan 0.000 0.551 76 L N 1.819 123.046 121.223 0.007 0.000 2.554 76 L HA 0.289 4.810 4.340 0.301 0.000 0.226 76 L C 3.234 180.072 176.870 -0.054 0.000 1.137 76 L CA 1.024 55.841 54.840 -0.039 0.000 0.863 76 L CB -0.469 41.533 42.059 -0.095 0.000 0.985 76 L HN 0.704 nan 8.230 nan 0.000 0.451 77 A N 0.716 123.553 122.820 0.028 0.000 1.948 77 A HA -0.251 4.250 4.320 0.301 0.000 0.220 77 A C 2.580 180.197 177.584 0.055 0.000 1.177 77 A CA 1.837 53.941 52.037 0.112 0.000 0.636 77 A CB -0.497 18.616 19.000 0.189 0.000 0.815 77 A HN 0.408 nan 8.150 nan 0.000 0.449 78 A N -0.599 122.236 122.820 0.024 0.000 1.940 78 A HA -0.021 4.480 4.320 0.301 0.000 0.219 78 A C 2.209 179.777 177.584 -0.027 0.000 1.176 78 A CA 1.749 53.794 52.037 0.012 0.000 0.631 78 A CB -0.937 18.069 19.000 0.011 0.000 0.814 78 A HN 0.415 nan 8.150 nan 0.000 0.446 79 V N -0.827 119.048 119.914 -0.065 0.000 2.282 79 V HA -0.305 3.996 4.120 0.301 0.000 0.249 79 V C 2.552 178.556 176.094 -0.149 0.000 1.057 79 V CA 2.540 64.780 62.300 -0.100 0.000 1.032 79 V CB -0.547 31.192 31.823 -0.140 0.000 0.645 79 V HN 0.686 nan 8.190 nan 0.000 0.447 80 M N -0.974 118.477 119.600 -0.248 0.000 2.435 80 M HA -0.003 4.657 4.480 0.301 0.000 0.265 80 M C 2.010 178.171 176.300 -0.232 0.000 1.104 80 M CA 1.379 56.441 55.300 -0.397 0.000 1.140 80 M CB -0.473 31.586 32.600 -0.902 0.000 1.372 80 M HN 0.281 nan 8.290 nan 0.000 0.456 81 Q N -0.367 119.404 119.800 -0.048 0.000 2.077 81 Q HA -0.191 4.330 4.340 0.301 0.000 0.206 81 Q C 2.013 178.025 176.000 0.020 0.000 0.989 81 Q CA 1.987 57.833 55.803 0.071 0.000 0.853 81 Q CB -0.376 28.412 28.738 0.083 0.000 0.907 81 Q HN 0.683 nan 8.270 nan 0.000 0.418 82 A N 0.458 123.272 122.820 -0.011 0.000 1.930 82 A HA -0.180 4.321 4.320 0.301 0.000 0.217 82 A C 2.017 179.595 177.584 -0.011 0.000 1.175 82 A CA 0.997 53.029 52.037 -0.008 0.000 0.627 82 A CB -0.218 18.775 19.000 -0.013 0.000 0.815 82 A HN 0.238 nan 8.150 nan 0.000 0.443 83 Q N -0.360 119.421 119.800 -0.032 0.000 2.046 83 Q HA -0.066 4.455 4.340 0.301 0.000 0.200 83 Q C 2.417 178.414 176.000 -0.005 0.000 0.975 83 Q CA 1.621 57.411 55.803 -0.021 0.000 0.836 83 Q CB -0.811 27.906 28.738 -0.035 0.000 0.896 83 Q HN 0.630 nan 8.270 nan 0.000 0.428 84 A N 0.808 123.625 122.820 -0.004 0.000 1.972 84 A HA -0.129 4.371 4.320 0.301 0.000 0.219 84 A C 2.397 179.998 177.584 0.029 0.000 1.169 84 A CA 1.580 53.632 52.037 0.026 0.000 0.635 84 A CB -0.463 18.583 19.000 0.076 0.000 0.810 84 A HN 0.319 nan 8.150 nan 0.000 0.446 85 S N -0.015 115.700 115.700 0.025 0.000 2.419 85 S HA -0.101 4.550 4.470 0.301 0.000 0.235 85 S C 1.400 176.008 174.600 0.014 0.000 1.019 85 S CA 1.359 59.571 58.200 0.020 0.000 0.982 85 S CB -0.394 62.816 63.200 0.016 0.000 0.789 85 S HN 0.571 nan 8.310 nan 0.000 0.490 86 L N 0.688 121.919 121.223 0.013 0.000 2.591 86 L HA 0.264 4.785 4.340 0.301 0.000 0.228 86 L C 0.001 176.879 176.870 0.013 0.000 1.133 86 L CA 0.130 54.976 54.840 0.011 0.000 0.880 86 L CB -0.332 41.733 42.059 0.010 0.000 1.033 86 L HN 0.167 nan 8.230 nan 0.000 0.450 87 L N 0.069 121.301 121.223 0.016 0.000 2.307 87 L HA 0.346 4.867 4.340 0.301 0.000 0.284 87 L C 0.643 177.522 176.870 0.014 0.000 1.023 87 L CA -0.434 54.416 54.840 0.017 0.000 0.810 87 L CB 1.806 43.879 42.059 0.023 0.000 1.231 87 L HN 0.093 nan 8.230 nan 0.000 0.423 88 S N 0.064 115.771 115.700 0.012 0.000 2.614 88 S HA 0.129 4.780 4.470 0.301 0.000 0.265 88 S C 0.578 175.184 174.600 0.011 0.000 1.303 88 S CA -0.757 57.448 58.200 0.009 0.000 1.000 88 S CB 1.268 64.472 63.200 0.007 0.000 0.935 88 S HN 0.591 nan 8.310 nan 0.000 0.551 89 D N 1.022 121.427 120.400 0.008 0.000 2.133 89 D HA -0.121 4.700 4.640 0.301 0.000 0.195 89 D C 1.252 177.558 176.300 0.010 0.000 0.997 89 D CA 1.507 55.512 54.000 0.008 0.000 0.840 89 D CB -0.428 40.375 40.800 0.005 0.000 0.947 89 D HN 0.618 nan 8.370 nan 0.000 0.452 90 D N 0.617 121.022 120.400 0.009 0.000 2.117 90 D HA -0.116 4.705 4.640 0.301 0.000 0.197 90 D C 1.595 177.902 176.300 0.012 0.000 0.987 90 D CA 0.769 54.775 54.000 0.009 0.000 0.829 90 D CB -0.278 40.525 40.800 0.005 0.000 0.961 90 D HN 0.154 nan 8.370 nan 0.000 0.460 91 D N 0.366 120.774 120.400 0.012 0.000 2.104 91 D HA -0.127 4.693 4.640 0.301 0.000 0.194 91 D C 2.316 178.634 176.300 0.030 0.000 0.994 91 D CA 0.560 54.570 54.000 0.016 0.000 0.830 91 D CB -0.342 40.468 40.800 0.017 0.000 0.959 91 D HN 0.275 nan 8.370 nan 0.000 0.452 92 I N 1.209 121.796 120.570 0.029 0.000 2.163 92 I HA -0.290 4.060 4.170 0.301 0.000 0.243 92 I C 2.539 178.680 176.117 0.040 0.000 1.085 92 I CA 1.211 62.532 61.300 0.035 0.000 1.347 92 I CB -0.301 37.711 38.000 0.021 0.000 1.044 92 I HN -0.070 nan 8.210 nan 0.000 0.408 93 A N 1.069 123.907 122.820 0.030 0.000 1.908 93 A HA -0.233 4.268 4.320 0.301 0.000 0.218 93 A C 2.070 179.680 177.584 0.044 0.000 1.181 93 A CA 2.147 54.203 52.037 0.033 0.000 0.627 93 A CB -0.707 18.306 19.000 0.022 0.000 0.818 93 A HN 0.431 nan 8.150 nan 0.000 0.445 94 N N 0.014 118.736 118.700 0.038 0.000 2.142 94 N HA -0.068 4.852 4.740 0.301 0.000 0.186 94 N C 1.647 177.197 175.510 0.067 0.000 1.023 94 N CA 1.329 54.401 53.050 0.036 0.000 0.852 94 N CB -0.515 37.978 38.487 0.011 0.000 0.998 94 N HN 0.499 nan 8.380 nan 0.000 0.424 95 L N 0.629 121.904 121.223 0.086 0.000 2.027 95 L HA -0.064 4.457 4.340 0.301 0.000 0.206 95 L C 2.402 179.412 176.870 0.232 0.000 1.074 95 L CA 1.125 56.064 54.840 0.165 0.000 0.745 95 L CB -0.496 41.674 42.059 0.185 0.000 0.898 95 L HN 0.097 nan 8.230 nan 0.000 0.433 96 A N 0.041 122.956 122.820 0.158 0.000 1.908 96 A HA -0.233 4.268 4.320 0.301 0.000 0.218 96 A C 2.519 180.172 177.584 0.115 0.000 1.181 96 A CA 1.897 54.016 52.037 0.137 0.000 0.627 96 A CB -0.828 18.220 19.000 0.079 0.000 0.818 96 A HN 0.415 nan 8.150 nan 0.000 0.445 97 A N -1.493 121.382 122.820 0.091 0.000 1.940 97 A HA -0.109 4.391 4.320 0.301 0.000 0.219 97 A C 2.147 179.774 177.584 0.072 0.000 1.176 97 A CA 1.791 53.870 52.037 0.070 0.000 0.631 97 A CB -0.772 18.263 19.000 0.058 0.000 0.814 97 A HN 0.792 nan 8.150 nan 0.000 0.446 98 Y N -1.047 119.217 120.300 -0.060 0.000 2.109 98 Y HA -0.206 4.525 4.550 0.302 0.000 0.285 98 Y C 2.189 177.992 175.900 -0.161 0.000 1.131 98 Y CA 1.809 59.815 58.100 -0.157 0.000 1.121 98 Y CB -0.731 37.558 38.460 -0.286 0.000 0.987 98 Y HN 0.322 nan 8.280 nan 0.000 0.495 99 Y N 0.655 120.841 120.300 -0.189 0.000 2.224 99 Y HA -0.200 4.548 4.550 0.330 0.000 0.289 99 Y C 3.059 178.852 175.900 -0.178 0.000 1.146 99 Y CA 1.751 59.684 58.100 -0.277 0.000 1.182 99 Y CB -1.053 37.356 38.460 -0.084 0.000 0.983 99 Y HN 0.336 nan 8.280 nan 0.000 0.524 100 S N -1.150 114.585 115.700 0.059 0.000 2.423 100 S HA -0.153 4.498 4.470 0.301 0.000 0.231 100 S C 1.905 176.495 174.600 -0.017 0.000 1.014 100 S CA 1.058 59.279 58.200 0.035 0.000 0.965 100 S CB -0.791 62.440 63.200 0.051 0.000 0.785 100 S HN 0.437 nan 8.310 nan 0.000 0.495 101 S N 0.532 116.192 115.700 -0.066 0.000 2.575 101 S HA 0.359 5.010 4.470 0.301 0.000 0.215 101 S C 0.648 175.186 174.600 -0.103 0.000 0.966 101 S CA -0.665 57.495 58.200 -0.066 0.000 0.911 101 S CB -0.587 62.587 63.200 -0.042 0.000 0.780 101 S HN 0.465 nan 8.310 nan 0.000 0.514 102 L N 0.000 121.124 121.223 -0.166 0.000 0.000 102 L HA 0.000 4.521 4.340 0.301 0.000 0.000 102 L CA 0.000 54.750 54.840 -0.151 0.000 0.000 102 L CB 0.000 41.943 42.059 -0.193 0.000 0.000 102 L HN 0.000 nan 8.230 nan 0.000 0.000