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 1cno_1_E DATA FIRST_RESID 1 DATA SEQUENCE AGDIEAGKAK AAVCAACHGQ NGISQVPIYP NLAGQKEQYL VAALKAYKAG DATA SEQUENCE QRQGGQAPVM QGQATALSDA DIANLAAYYA SNPAAA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 G N 0.108 108.919 108.800 0.018 0.000 2.566 2 G HA2 0.553 4.513 3.960 -0.000 0.000 0.311 2 G HA3 0.553 4.513 3.960 -0.000 0.000 0.311 2 G C -1.734 173.178 174.900 0.020 0.000 1.322 2 G CA -0.252 44.862 45.100 0.022 0.000 0.969 2 G HN 0.648 nan 8.290 nan 0.000 0.490 3 D N 2.459 122.867 120.400 0.014 0.000 2.412 3 D HA 0.239 4.879 4.640 -0.000 0.000 0.224 3 D C 1.564 177.869 176.300 0.008 0.000 1.093 3 D CA -0.649 53.355 54.000 0.006 0.000 0.850 3 D CB 0.925 41.721 40.800 -0.007 0.000 1.046 3 D HN 0.221 nan 8.370 nan 0.000 0.507 4 I N 2.390 122.975 120.570 0.025 0.000 2.151 4 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 4 I C 1.944 178.054 176.117 -0.011 0.000 1.080 4 I CA 0.884 62.217 61.300 0.054 0.000 1.339 4 I CB 0.037 38.081 38.000 0.073 0.000 1.039 4 I HN 0.404 nan 8.210 nan 0.000 0.409 5 E N 0.900 121.079 120.200 -0.035 0.000 2.110 5 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 5 E C 2.289 178.814 176.600 -0.125 0.000 0.988 5 E CA 1.444 57.795 56.400 -0.082 0.000 0.804 5 E CB -0.279 29.391 29.700 -0.051 0.000 0.745 5 E HN 0.514 nan 8.360 nan 0.000 0.458 6 A N 0.758 123.525 122.820 -0.089 0.000 1.968 6 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 6 A C 2.437 179.942 177.584 -0.131 0.000 1.169 6 A CA 1.573 53.556 52.037 -0.091 0.000 0.638 6 A CB -0.819 18.151 19.000 -0.051 0.000 0.812 6 A HN 0.318 nan 8.150 nan 0.000 0.446 7 G N -0.091 108.629 108.800 -0.133 0.000 2.418 7 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 7 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 7 G C 1.629 176.244 174.900 -0.475 0.000 1.158 7 G CA 1.193 46.199 45.100 -0.158 0.000 0.771 7 G HN 0.576 nan 8.290 nan 0.000 0.545 8 K N 0.539 120.464 120.400 -0.792 0.000 2.097 8 K HA 0.039 4.359 4.320 -0.000 0.000 0.206 8 K C 2.734 178.972 176.600 -0.603 0.000 1.049 8 K CA 1.279 56.796 56.287 -1.283 0.000 0.933 8 K CB -0.279 31.656 32.500 -0.943 0.000 0.717 8 K HN 0.217 nan 8.250 nan 0.000 0.442 9 A N 1.087 123.701 122.820 -0.344 0.000 1.898 9 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 9 A C 2.001 179.497 177.584 -0.148 0.000 1.181 9 A CA 1.682 53.602 52.037 -0.195 0.000 0.620 9 A CB -0.391 18.530 19.000 -0.132 0.000 0.819 9 A HN 0.254 nan 8.150 nan 0.000 0.442 10 K N 0.328 120.642 120.400 -0.143 0.000 2.097 10 K HA 0.065 4.385 4.320 -0.000 0.000 0.205 10 K C 1.815 178.388 176.600 -0.045 0.000 1.050 10 K CA 1.374 57.617 56.287 -0.073 0.000 0.938 10 K CB -0.530 31.941 32.500 -0.048 0.000 0.718 10 K HN 0.317 nan 8.250 nan 0.000 0.442 11 A N 0.375 123.136 122.820 -0.098 0.000 2.186 11 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 11 A C 2.183 179.803 177.584 0.061 0.000 1.159 11 A CA 1.571 53.617 52.037 0.014 0.000 0.680 11 A CB -0.850 18.097 19.000 -0.089 0.000 0.787 11 A HN 0.405 nan 8.150 nan 0.000 0.467 12 A N -0.776 122.041 122.820 -0.005 0.000 1.948 12 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 12 A C 2.052 179.666 177.584 0.051 0.000 1.177 12 A CA 1.768 53.816 52.037 0.019 0.000 0.636 12 A CB -0.729 18.265 19.000 -0.011 0.000 0.815 12 A HN 0.777 nan 8.150 nan 0.000 0.449 13 V N -1.379 118.566 119.914 0.051 0.000 3.646 13 V HA -0.054 4.066 4.120 -0.000 0.000 0.277 13 V C 1.386 177.532 176.094 0.088 0.000 1.274 13 V CA 1.330 63.662 62.300 0.054 0.000 1.164 13 V CB -0.757 31.086 31.823 0.034 0.000 0.926 13 V HN 0.708 nan 8.190 nan 0.000 0.442 14 C N -0.946 118.442 119.300 0.147 0.000 2.800 14 C HA 0.356 4.816 4.460 -0.000 0.000 0.379 14 C C 2.824 177.970 174.990 0.260 0.000 1.304 14 C CA 0.320 59.477 59.018 0.232 0.000 1.960 14 C CB -0.447 27.503 27.740 0.350 0.000 2.599 14 C HN 0.617 nan 8.230 nan 0.000 0.578 15 A N 1.548 124.510 122.820 0.236 0.000 1.948 15 A HA -0.032 4.288 4.320 -0.000 0.000 0.220 15 A C 2.331 179.998 177.584 0.139 0.000 1.177 15 A CA 2.202 54.367 52.037 0.212 0.000 0.636 15 A CB -0.878 18.225 19.000 0.172 0.000 0.815 15 A HN 0.602 nan 8.150 nan 0.000 0.449 16 A N -1.274 121.604 122.820 0.097 0.000 1.927 16 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 16 A C 2.259 179.877 177.584 0.057 0.000 1.185 16 A CA 2.065 54.140 52.037 0.064 0.000 0.639 16 A CB -1.083 17.945 19.000 0.046 0.000 0.820 16 A HN 0.653 nan 8.150 nan 0.000 0.451 17 C N -2.863 116.452 119.300 0.024 0.000 2.558 17 C HA 0.205 4.665 4.460 -0.000 0.000 0.288 17 C C 2.080 177.003 174.990 -0.111 0.000 1.338 17 C CA 0.310 59.312 59.018 -0.026 0.000 1.760 17 C CB -0.926 26.665 27.740 -0.248 0.000 2.159 17 C HN 0.676 nan 8.230 nan 0.000 0.518 18 H N 0.617 119.734 119.070 0.078 0.000 2.551 18 H HA 0.301 4.857 4.556 -0.000 0.000 0.271 18 H C 1.272 176.647 175.328 0.077 0.000 0.984 18 H CA 1.139 57.211 56.048 0.039 0.000 1.164 18 H CB 0.056 29.762 29.762 -0.093 0.000 1.437 18 H HN 0.541 nan 8.280 nan 0.000 0.550 19 G N 1.231 110.139 108.800 0.180 0.000 2.721 19 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.686 19 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.686 19 G C 0.350 175.365 174.900 0.191 0.000 1.236 19 G CA -0.161 45.030 45.100 0.151 0.000 0.786 19 G HN 0.286 nan 8.290 nan 0.000 0.616 20 Q N 0.427 120.315 119.800 0.147 0.000 2.135 20 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 20 Q C 2.342 178.446 176.000 0.172 0.000 0.981 20 Q CA 2.210 58.105 55.803 0.153 0.000 0.856 20 Q CB -0.044 28.756 28.738 0.102 0.000 0.902 20 Q HN 0.760 nan 8.270 nan 0.000 0.425 21 N N -1.562 117.221 118.700 0.138 0.000 2.268 21 N HA 0.097 4.837 4.740 -0.000 0.000 0.204 21 N C 0.499 176.084 175.510 0.124 0.000 1.124 21 N CA 0.746 53.861 53.050 0.107 0.000 0.838 21 N CB 0.608 39.138 38.487 0.071 0.000 0.994 21 N HN 0.215 nan 8.380 nan 0.000 0.489 22 G N 0.228 109.156 108.800 0.214 0.000 2.143 22 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.248 22 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.248 22 G C -0.509 174.453 174.900 0.103 0.000 0.991 22 G CA 0.205 45.430 45.100 0.209 0.000 0.689 22 G HN 0.336 nan 8.290 nan 0.000 0.522 23 I N 1.940 122.572 120.570 0.103 0.000 2.389 23 I HA 0.395 4.565 4.170 -0.000 0.000 0.288 23 I C 1.105 177.275 176.117 0.089 0.000 0.999 23 I CA -0.753 60.593 61.300 0.078 0.000 1.129 23 I CB 1.134 39.168 38.000 0.056 0.000 1.288 23 I HN 0.344 nan 8.210 nan 0.000 0.444 24 S N 5.716 121.473 115.700 0.095 0.000 2.608 24 S HA 0.255 4.725 4.470 -0.000 0.000 0.261 24 S C 0.542 175.168 174.600 0.042 0.000 1.314 24 S CA -0.306 57.948 58.200 0.089 0.000 0.992 24 S CB 1.373 64.648 63.200 0.125 0.000 0.935 24 S HN 0.585 nan 8.310 nan 0.000 0.564 25 Q N -0.105 119.702 119.800 0.011 0.000 2.391 25 Q HA 0.352 4.692 4.340 -0.000 0.000 0.243 25 Q C -0.147 175.805 176.000 -0.080 0.000 0.874 25 Q CA -0.032 55.756 55.803 -0.024 0.000 0.950 25 Q CB -0.241 28.483 28.738 -0.023 0.000 1.103 25 Q HN 0.487 nan 8.270 nan 0.000 0.544 26 V N 4.082 123.904 119.914 -0.152 0.000 2.455 26 V HA 0.095 4.215 4.120 -0.000 0.000 0.273 26 V C -1.615 174.370 176.094 -0.181 0.000 1.045 26 V CA -1.203 60.913 62.300 -0.305 0.000 0.976 26 V CB 1.206 32.531 31.823 -0.830 0.000 0.993 26 V HN 0.089 nan 8.190 nan 0.000 0.475 27 P HA -0.160 nan 4.420 nan 0.000 0.217 27 P C 1.341 178.631 177.300 -0.017 0.000 1.148 27 P CA 1.344 64.410 63.100 -0.055 0.000 0.828 27 P CB 0.092 31.760 31.700 -0.054 0.000 0.783 28 I N -7.385 113.163 120.570 -0.037 0.000 3.793 28 I HA 0.130 4.300 4.170 -0.000 0.000 0.315 28 I C -0.077 176.205 176.117 0.275 0.000 1.275 28 I CA -0.054 61.294 61.300 0.079 0.000 1.214 28 I CB -0.312 37.733 38.000 0.075 0.000 1.018 28 I HN -0.250 nan 8.210 nan 0.000 0.439 29 Y N 4.025 124.312 120.300 -0.022 0.000 2.323 29 Y HA 0.561 5.111 4.550 -0.000 0.000 0.331 29 Y C -2.210 173.702 175.900 0.019 0.000 1.092 29 Y CA -3.854 54.224 58.100 -0.036 0.000 1.150 29 Y CB 0.358 38.742 38.460 -0.127 0.000 1.200 29 Y HN 0.031 nan 8.280 nan 0.000 0.472 30 P HA 0.119 nan 4.420 nan 0.000 0.281 30 P C -0.661 176.745 177.300 0.176 0.000 1.249 30 P CA -0.455 62.745 63.100 0.168 0.000 0.810 30 P CB 1.133 32.921 31.700 0.146 0.000 1.008 31 N N 1.547 120.307 118.700 0.099 0.000 2.529 31 N HA 0.165 4.905 4.740 -0.000 0.000 0.278 31 N C 0.962 176.468 175.510 -0.007 0.000 1.146 31 N CA -0.207 52.879 53.050 0.060 0.000 0.980 31 N CB 0.833 39.346 38.487 0.043 0.000 1.124 31 N HN 0.416 nan 8.380 nan 0.000 0.458 32 L N 0.228 121.391 121.223 -0.101 0.000 2.642 32 L HA 0.317 4.657 4.340 -0.000 0.000 0.233 32 L C 0.805 177.632 176.870 -0.071 0.000 1.077 32 L CA -0.071 54.639 54.840 -0.216 0.000 0.879 32 L CB -0.027 41.602 42.059 -0.717 0.000 1.151 32 L HN 0.435 nan 8.230 nan 0.000 0.495 33 A N 0.859 123.679 122.820 0.001 0.000 2.545 33 A HA 0.351 4.671 4.320 -0.000 0.000 0.253 33 A C 1.466 179.060 177.584 0.017 0.000 1.074 33 A CA 0.925 52.984 52.037 0.038 0.000 0.760 33 A CB -0.495 18.526 19.000 0.035 0.000 1.005 33 A HN 0.639 nan 8.150 nan 0.000 0.506 34 G N 1.044 109.851 108.800 0.012 0.000 2.184 34 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 34 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 34 G C 0.453 175.367 174.900 0.023 0.000 0.975 34 G CA 0.800 45.906 45.100 0.010 0.000 0.642 34 G HN 1.233 nan 8.290 nan 0.000 0.536 35 Q N 0.987 120.809 119.800 0.036 0.000 2.474 35 Q HA 0.430 4.770 4.340 -0.000 0.000 0.256 35 Q C 0.690 176.737 176.000 0.078 0.000 1.048 35 Q CA 0.088 55.927 55.803 0.059 0.000 0.922 35 Q CB 0.416 29.210 28.738 0.094 0.000 1.288 35 Q HN 0.239 nan 8.270 nan 0.000 0.484 36 K N 2.711 123.167 120.400 0.093 0.000 2.447 36 K HA -0.100 4.220 4.320 -0.000 0.000 0.281 36 K C 0.601 177.277 176.600 0.127 0.000 1.031 36 K CA 0.380 56.725 56.287 0.097 0.000 1.019 36 K CB 0.425 32.981 32.500 0.093 0.000 0.918 36 K HN 0.824 nan 8.250 nan 0.000 0.476 37 E N 3.221 123.471 120.200 0.084 0.000 2.038 37 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 37 E C 1.209 177.849 176.600 0.067 0.000 1.000 37 E CA 1.582 58.025 56.400 0.071 0.000 0.803 37 E CB 0.232 29.963 29.700 0.053 0.000 0.750 37 E HN 0.507 nan 8.360 nan 0.000 0.448 38 Q N -0.955 118.887 119.800 0.070 0.000 2.226 38 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 38 Q C 1.926 177.971 176.000 0.074 0.000 0.975 38 Q CA 1.385 57.223 55.803 0.059 0.000 0.866 38 Q CB -0.198 28.573 28.738 0.056 0.000 0.915 38 Q HN 0.446 nan 8.270 nan 0.000 0.440 39 Y N 1.039 121.341 120.300 0.003 0.000 2.220 39 Y HA -0.137 4.413 4.550 0.000 0.000 0.291 39 Y C 1.714 177.614 175.900 0.001 0.000 1.129 39 Y CA 1.008 59.107 58.100 -0.003 0.000 1.161 39 Y CB -0.172 38.284 38.460 -0.006 0.000 0.997 39 Y HN -0.015 nan 8.280 nan 0.000 0.522 40 L N -0.990 120.163 121.223 -0.116 0.000 2.042 40 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 40 L C 2.380 179.147 176.870 -0.172 0.000 1.076 40 L CA 1.354 56.088 54.840 -0.178 0.000 0.749 40 L CB -0.857 41.195 42.059 -0.012 0.000 0.893 40 L HN 0.135 nan 8.230 nan 0.000 0.432 41 V N 0.051 119.909 119.914 -0.093 0.000 2.287 41 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 41 V C 2.758 178.786 176.094 -0.109 0.000 1.053 41 V CA 1.955 64.217 62.300 -0.064 0.000 1.027 41 V CB -0.934 30.875 31.823 -0.024 0.000 0.646 41 V HN 0.508 nan 8.190 nan 0.000 0.447 42 A N -0.128 122.597 122.820 -0.158 0.000 1.877 42 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 42 A C 2.431 179.861 177.584 -0.256 0.000 1.186 42 A CA 2.223 54.157 52.037 -0.171 0.000 0.620 42 A CB -0.860 18.064 19.000 -0.127 0.000 0.822 42 A HN 0.583 nan 8.150 nan 0.000 0.443 43 A N -0.302 122.252 122.820 -0.444 0.000 1.877 43 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 43 A C 2.199 179.687 177.584 -0.159 0.000 1.186 43 A CA 1.542 53.328 52.037 -0.418 0.000 0.620 43 A CB -0.678 17.997 19.000 -0.541 0.000 0.822 43 A HN 0.469 nan 8.150 nan 0.000 0.443 44 L N -0.701 120.494 121.223 -0.046 0.000 2.042 44 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 44 L C 2.618 179.515 176.870 0.046 0.000 1.076 44 L CA 1.795 56.683 54.840 0.080 0.000 0.749 44 L CB -0.386 41.687 42.059 0.023 0.000 0.893 44 L HN 0.378 nan 8.230 nan 0.000 0.432 45 K N -0.347 120.035 120.400 -0.030 0.000 2.148 45 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 45 K C 2.189 178.759 176.600 -0.050 0.000 1.050 45 K CA 1.189 57.458 56.287 -0.030 0.000 0.942 45 K CB -0.169 32.306 32.500 -0.042 0.000 0.724 45 K HN 0.295 nan 8.250 nan 0.000 0.446 46 A N 0.694 123.440 122.820 -0.124 0.000 1.873 46 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 46 A C 1.852 179.340 177.584 -0.160 0.000 1.186 46 A CA 1.192 53.120 52.037 -0.182 0.000 0.616 46 A CB -0.702 18.119 19.000 -0.299 0.000 0.823 46 A HN 0.215 nan 8.150 nan 0.000 0.442 47 Y N 0.159 120.430 120.300 -0.048 0.000 2.145 47 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 47 Y C 2.398 178.281 175.900 -0.028 0.000 1.145 47 Y CA 1.825 59.903 58.100 -0.037 0.000 1.148 47 Y CB -0.382 38.051 38.460 -0.044 0.000 0.981 47 Y HN 0.354 nan 8.280 nan 0.000 0.507 48 K N 0.275 120.752 120.400 0.129 0.000 2.152 48 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 48 K C 1.806 178.428 176.600 0.036 0.000 1.048 48 K CA 1.279 57.605 56.287 0.066 0.000 0.933 48 K CB -0.265 32.261 32.500 0.042 0.000 0.721 48 K HN 0.249 nan 8.250 nan 0.000 0.447 49 A N 0.106 122.936 122.820 0.016 0.000 2.278 49 A HA 0.250 4.570 4.320 -0.000 0.000 0.212 49 A C 1.064 178.649 177.584 0.001 0.000 1.213 49 A CA 0.524 52.561 52.037 0.001 0.000 0.840 49 A CB -0.329 18.661 19.000 -0.017 0.000 0.866 49 A HN 0.517 nan 8.150 nan 0.000 0.489 50 G N -0.413 108.398 108.800 0.018 0.000 2.249 50 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.273 50 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.273 50 G C 0.436 175.332 174.900 -0.006 0.000 1.036 50 G CA 0.663 45.775 45.100 0.021 0.000 0.824 50 G HN 0.627 nan 8.290 nan 0.000 0.504 51 Q N -1.205 118.569 119.800 -0.044 0.000 2.319 51 Q HA 0.169 4.509 4.340 -0.000 0.000 0.202 51 Q C 1.174 177.113 176.000 -0.102 0.000 0.896 51 Q CA 0.185 55.946 55.803 -0.071 0.000 0.942 51 Q CB 0.551 29.238 28.738 -0.085 0.000 1.083 51 Q HN 0.539 nan 8.270 nan 0.000 0.510 52 R N 0.798 121.234 120.500 -0.106 0.000 2.439 52 R HA 0.370 4.710 4.340 -0.000 0.000 0.310 52 R C -0.642 175.670 176.300 0.020 0.000 0.955 52 R CA -0.172 55.868 56.100 -0.100 0.000 0.853 52 R CB 1.618 31.732 30.300 -0.310 0.000 1.171 52 R HN 0.080 nan 8.270 nan 0.000 0.449 53 Q N 0.480 120.292 119.800 0.020 0.000 2.445 53 Q HA 0.702 5.042 4.340 -0.000 0.000 0.281 53 Q C -0.434 175.593 176.000 0.045 0.000 1.101 53 Q CA -1.082 54.745 55.803 0.039 0.000 0.833 53 Q CB 2.663 31.415 28.738 0.023 0.000 1.416 53 Q HN 0.796 nan 8.270 nan 0.000 0.451 54 G N -0.603 108.223 108.800 0.044 0.000 2.788 54 G HA2 0.250 4.210 3.960 -0.000 0.000 0.686 54 G HA3 0.250 4.210 3.960 -0.000 0.000 0.686 54 G C 0.285 175.217 174.900 0.054 0.000 1.147 54 G CA -0.278 44.848 45.100 0.043 0.000 0.755 54 G HN 1.148 nan 8.290 nan 0.000 0.634 55 G N 0.746 109.575 108.800 0.048 0.000 2.611 55 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.301 55 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.301 55 G C 0.885 175.818 174.900 0.055 0.000 1.233 55 G CA 1.206 46.339 45.100 0.055 0.000 0.993 55 G HN 1.613 nan 8.290 nan 0.000 0.553 56 Q N 0.928 120.765 119.800 0.062 0.000 2.212 56 Q HA 0.506 4.846 4.340 -0.000 0.000 0.213 56 Q C 2.460 178.463 176.000 0.004 0.000 0.874 56 Q CA 0.529 56.354 55.803 0.037 0.000 0.965 56 Q CB 0.371 29.146 28.738 0.062 0.000 1.074 56 Q HN 0.764 nan 8.270 nan 0.000 0.473 57 A N 1.944 124.801 122.820 0.062 0.000 1.940 57 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 57 A C -0.530 177.106 177.584 0.087 0.000 1.176 57 A CA 1.151 53.271 52.037 0.139 0.000 0.631 57 A CB -1.100 18.023 19.000 0.204 0.000 0.814 57 A HN 0.261 nan 8.150 nan 0.000 0.446 58 P HA -0.070 nan 4.420 nan 0.000 0.220 58 P C 1.538 178.830 177.300 -0.013 0.000 1.148 58 P CA 0.974 64.093 63.100 0.032 0.000 0.803 58 P CB -0.064 31.651 31.700 0.026 0.000 0.782 59 V N -0.789 119.098 119.914 -0.044 0.000 2.307 59 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 59 V C 2.353 178.356 176.094 -0.152 0.000 1.045 59 V CA 2.022 64.272 62.300 -0.084 0.000 1.024 59 V CB -1.015 30.752 31.823 -0.093 0.000 0.651 59 V HN 0.126 nan 8.190 nan 0.000 0.449 60 M N 0.137 119.589 119.600 -0.247 0.000 2.254 60 M HA -0.126 4.354 4.480 -0.000 0.000 0.265 60 M C 2.160 178.265 176.300 -0.326 0.000 1.066 60 M CA 1.737 56.790 55.300 -0.412 0.000 1.123 60 M CB -0.817 31.308 32.600 -0.791 0.000 1.388 60 M HN 0.418 nan 8.290 nan 0.000 0.425 61 Q N -0.600 119.118 119.800 -0.136 0.000 2.096 61 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 61 Q C 1.851 177.846 176.000 -0.009 0.000 0.982 61 Q CA 1.980 57.804 55.803 0.035 0.000 0.850 61 Q CB -0.729 28.072 28.738 0.106 0.000 0.901 61 Q HN 0.645 nan 8.270 nan 0.000 0.422 62 G N 0.128 108.907 108.800 -0.035 0.000 2.448 62 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 62 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 62 G C 1.226 176.106 174.900 -0.034 0.000 1.127 62 G CA 0.558 45.642 45.100 -0.027 0.000 0.766 62 G HN 0.347 nan 8.290 nan 0.000 0.552 63 Q N 0.010 119.771 119.800 -0.064 0.000 2.398 63 Q HA 0.267 4.607 4.340 -0.000 0.000 0.204 63 Q C 2.334 178.316 176.000 -0.030 0.000 0.932 63 Q CA 0.910 56.682 55.803 -0.052 0.000 0.916 63 Q CB 0.121 28.810 28.738 -0.081 0.000 1.024 63 Q HN 0.490 nan 8.270 nan 0.000 0.504 64 A N 0.774 123.581 122.820 -0.022 0.000 2.140 64 A HA -0.006 4.314 4.320 -0.000 0.000 0.209 64 A C 2.153 179.752 177.584 0.025 0.000 1.181 64 A CA 1.023 53.068 52.037 0.014 0.000 0.824 64 A CB -0.339 18.698 19.000 0.061 0.000 0.879 64 A HN 0.389 nan 8.150 nan 0.000 0.480 65 T N -1.981 112.585 114.554 0.021 0.000 2.849 65 T HA 0.007 4.357 4.350 -0.000 0.000 0.270 65 T C 1.596 176.303 174.700 0.013 0.000 1.066 65 T CA 1.533 63.644 62.100 0.019 0.000 1.130 65 T CB -0.333 68.545 68.868 0.017 0.000 0.864 65 T HN 0.510 nan 8.240 nan 0.000 0.481 66 A N 0.638 123.464 122.820 0.010 0.000 2.275 66 A HA 0.517 4.837 4.320 -0.000 0.000 0.212 66 A C 0.955 178.544 177.584 0.009 0.000 1.201 66 A CA -0.342 51.700 52.037 0.008 0.000 0.843 66 A CB -0.314 18.689 19.000 0.005 0.000 0.873 66 A HN 0.562 nan 8.150 nan 0.000 0.492 67 L N 1.927 123.158 121.223 0.013 0.000 2.367 67 L HA 0.241 4.581 4.340 -0.000 0.000 0.275 67 L C 0.925 177.802 176.870 0.012 0.000 1.129 67 L CA -0.496 54.352 54.840 0.014 0.000 0.839 67 L CB 1.123 43.194 42.059 0.021 0.000 1.133 67 L HN 0.398 nan 8.230 nan 0.000 0.453 68 S N 0.514 116.220 115.700 0.009 0.000 2.655 68 S HA 0.152 4.622 4.470 -0.000 0.000 0.265 68 S C 0.474 175.079 174.600 0.009 0.000 1.240 68 S CA -0.764 57.441 58.200 0.007 0.000 0.986 68 S CB 1.258 64.461 63.200 0.004 0.000 0.985 68 S HN 0.578 nan 8.310 nan 0.000 0.562 69 D N 0.610 121.014 120.400 0.006 0.000 2.269 69 D HA 0.121 4.761 4.640 -0.000 0.000 0.208 69 D C 2.007 178.312 176.300 0.008 0.000 0.963 69 D CA 1.287 55.291 54.000 0.006 0.000 0.864 69 D CB -0.607 40.195 40.800 0.004 0.000 0.936 69 D HN 0.639 nan 8.370 nan 0.000 0.505 70 A N 0.834 123.658 122.820 0.006 0.000 1.897 70 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 70 A C 1.791 179.380 177.584 0.009 0.000 1.181 70 A CA 1.182 53.223 52.037 0.006 0.000 0.620 70 A CB -0.185 18.816 19.000 0.002 0.000 0.821 70 A HN -0.013 nan 8.150 nan 0.000 0.443 71 D N 0.269 120.675 120.400 0.009 0.000 2.117 71 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 71 D C 1.845 178.162 176.300 0.027 0.000 0.987 71 D CA 1.194 55.203 54.000 0.014 0.000 0.829 71 D CB -0.336 40.472 40.800 0.014 0.000 0.961 71 D HN 0.505 nan 8.370 nan 0.000 0.460 72 I N 1.123 121.708 120.570 0.026 0.000 2.226 72 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 72 I C 2.462 178.601 176.117 0.036 0.000 1.100 72 I CA 1.036 62.355 61.300 0.031 0.000 1.374 72 I CB -0.152 37.859 38.000 0.018 0.000 1.057 72 I HN -0.074 nan 8.210 nan 0.000 0.413 73 A N 0.870 123.706 122.820 0.026 0.000 1.898 73 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 73 A C 2.051 179.658 177.584 0.039 0.000 1.181 73 A CA 1.753 53.806 52.037 0.028 0.000 0.620 73 A CB -0.573 18.438 19.000 0.018 0.000 0.819 73 A HN 0.400 nan 8.150 nan 0.000 0.442 74 N N 0.280 119.000 118.700 0.034 0.000 2.106 74 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 74 N C 1.676 177.226 175.510 0.066 0.000 1.029 74 N CA 1.361 54.431 53.050 0.033 0.000 0.848 74 N CB -0.586 37.904 38.487 0.005 0.000 1.007 74 N HN 0.470 nan 8.380 nan 0.000 0.423 75 L N 0.825 122.099 121.223 0.085 0.000 2.042 75 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 75 L C 2.413 179.422 176.870 0.232 0.000 1.076 75 L CA 1.278 56.218 54.840 0.166 0.000 0.749 75 L CB -0.484 41.688 42.059 0.188 0.000 0.893 75 L HN 0.127 nan 8.230 nan 0.000 0.432 76 A N -0.131 122.781 122.820 0.154 0.000 1.877 76 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 76 A C 2.539 180.192 177.584 0.115 0.000 1.186 76 A CA 1.751 53.867 52.037 0.132 0.000 0.620 76 A CB -0.817 18.223 19.000 0.068 0.000 0.822 76 A HN 0.401 nan 8.150 nan 0.000 0.443 77 A N -1.220 121.655 122.820 0.092 0.000 1.883 77 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 77 A C 2.163 179.797 177.584 0.083 0.000 1.186 77 A CA 1.891 53.972 52.037 0.074 0.000 0.624 77 A CB -0.910 18.126 19.000 0.061 0.000 0.822 77 A HN 0.790 nan 8.150 nan 0.000 0.444 78 Y N -0.709 119.558 120.300 -0.054 0.000 2.070 78 Y HA -0.268 4.282 4.550 0.000 0.000 0.280 78 Y C 2.201 178.020 175.900 -0.136 0.000 1.148 78 Y CA 1.846 59.859 58.100 -0.146 0.000 1.125 78 Y CB -0.983 37.306 38.460 -0.284 0.000 0.975 78 Y HN 0.360 nan 8.280 nan 0.000 0.492 79 Y N 0.072 120.209 120.300 -0.273 0.000 2.224 79 Y HA -0.157 4.393 4.550 -0.000 0.000 0.289 79 Y C 2.739 178.514 175.900 -0.208 0.000 1.146 79 Y CA 1.423 59.310 58.100 -0.355 0.000 1.182 79 Y CB -1.174 37.176 38.460 -0.184 0.000 0.983 79 Y HN 0.272 nan 8.280 nan 0.000 0.524 80 A N -0.460 122.383 122.820 0.038 0.000 1.969 80 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 80 A C 2.424 180.000 177.584 -0.013 0.000 1.169 80 A CA 1.849 53.901 52.037 0.026 0.000 0.635 80 A CB -1.018 18.009 19.000 0.044 0.000 0.810 80 A HN 0.479 nan 8.150 nan 0.000 0.445 81 S N 0.145 115.817 115.700 -0.045 0.000 2.428 81 S HA -0.040 4.430 4.470 -0.000 0.000 0.230 81 S C 0.753 175.313 174.600 -0.068 0.000 1.014 81 S CA 0.120 58.295 58.200 -0.041 0.000 0.957 81 S CB -0.550 62.640 63.200 -0.016 0.000 0.784 81 S HN 0.473 nan 8.310 nan 0.000 0.499 82 N N 3.688 122.306 118.700 -0.137 0.000 2.479 82 N HA 0.284 5.024 4.740 -0.000 0.000 0.257 82 N C -2.725 172.758 175.510 -0.046 0.000 1.232 82 N CA -1.372 51.608 53.050 -0.118 0.000 0.920 82 N CB 0.274 38.650 38.487 -0.185 0.000 1.105 82 N HN 0.319 nan 8.380 nan 0.000 0.444 83 P HA 0.061 nan 4.420 nan 0.000 0.271 83 P C -0.062 177.238 177.300 -0.001 0.000 1.220 83 P CA -0.141 62.954 63.100 -0.008 0.000 0.768 83 P CB 0.630 32.330 31.700 -0.001 0.000 0.848 84 A N 4.010 126.831 122.820 0.002 0.000 2.139 84 A HA -0.109 4.211 4.320 -0.000 0.000 0.221 84 A C 1.967 179.557 177.584 0.010 0.000 1.159 84 A CA 2.070 54.111 52.037 0.006 0.000 0.662 84 A CB -0.975 18.028 19.000 0.005 0.000 0.796 84 A HN 0.592 nan 8.150 nan 0.000 0.463 85 A N -2.405 120.420 122.820 0.009 0.000 2.197 85 A HA 0.628 4.948 4.320 -0.000 0.000 0.210 85 A C 1.073 178.666 177.584 0.015 0.000 1.180 85 A CA 1.157 53.201 52.037 0.011 0.000 0.846 85 A CB -0.444 18.561 19.000 0.009 0.000 0.884 85 A HN 2.258 nan 8.150 nan 0.000 0.487 86 A N 0.000 122.829 122.820 0.014 0.000 2.254 86 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 86 A CA 0.000 52.048 52.037 0.018 0.000 0.836 86 A CB 0.000 19.015 19.000 0.026 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486