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_F 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 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 G N -0.001 108.810 108.800 0.018 0.000 2.690 2 G HA2 0.586 4.547 3.960 0.001 0.000 0.293 2 G HA3 0.586 4.547 3.960 0.001 0.000 0.293 2 G C -1.889 173.022 174.900 0.019 0.000 1.399 2 G CA -0.354 44.758 45.100 0.020 0.000 0.890 2 G HN 0.810 nan 8.290 nan 0.000 0.485 3 D N 0.502 120.909 120.400 0.012 0.000 2.274 3 D HA 0.357 4.998 4.640 0.001 0.000 0.239 3 D C 1.473 177.780 176.300 0.011 0.000 1.104 3 D CA -0.596 53.409 54.000 0.007 0.000 0.840 3 D CB 1.074 41.871 40.800 -0.005 0.000 1.100 3 D HN 0.176 nan 8.370 nan 0.000 0.477 4 I N 2.668 123.255 120.570 0.028 0.000 2.163 4 I HA -0.198 3.973 4.170 0.001 0.000 0.243 4 I C 2.178 178.295 176.117 0.000 0.000 1.085 4 I CA 1.001 62.338 61.300 0.062 0.000 1.347 4 I CB -0.112 37.936 38.000 0.081 0.000 1.044 4 I HN 0.621 nan 8.210 nan 0.000 0.408 5 E N 1.176 121.361 120.200 -0.024 0.000 2.058 5 E HA -0.272 4.079 4.350 0.001 0.000 0.194 5 E C 2.232 178.762 176.600 -0.118 0.000 0.997 5 E CA 1.522 57.880 56.400 -0.070 0.000 0.801 5 E CB -0.063 29.612 29.700 -0.042 0.000 0.746 5 E HN 0.490 nan 8.360 nan 0.000 0.450 6 A N 0.612 123.382 122.820 -0.083 0.000 1.902 6 A HA -0.076 4.245 4.320 0.001 0.000 0.217 6 A C 2.436 179.941 177.584 -0.133 0.000 1.181 6 A CA 1.656 53.640 52.037 -0.088 0.000 0.623 6 A CB -1.198 17.772 19.000 -0.050 0.000 0.818 6 A HN 0.463 nan 8.150 nan 0.000 0.443 7 G N -0.465 108.257 108.800 -0.131 0.000 2.422 7 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 7 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 7 G C 1.707 176.321 174.900 -0.476 0.000 1.146 7 G CA 1.126 46.129 45.100 -0.162 0.000 0.769 7 G HN 0.398 nan 8.290 nan 0.000 0.547 8 K N 0.820 120.773 120.400 -0.746 0.000 2.009 8 K HA -0.046 4.275 4.320 0.001 0.000 0.210 8 K C 2.926 179.180 176.600 -0.577 0.000 1.049 8 K CA 1.386 56.974 56.287 -1.164 0.000 0.929 8 K CB -0.604 31.472 32.500 -0.707 0.000 0.714 8 K HN 0.217 nan 8.250 nan 0.000 0.440 9 A N 1.292 123.913 122.820 -0.330 0.000 1.883 9 A HA -0.201 4.120 4.320 0.001 0.000 0.217 9 A C 2.099 179.589 177.584 -0.156 0.000 1.186 9 A CA 2.132 54.054 52.037 -0.193 0.000 0.624 9 A CB -0.416 18.506 19.000 -0.129 0.000 0.822 9 A HN 0.257 nan 8.150 nan 0.000 0.444 10 K N 0.333 120.641 120.400 -0.153 0.000 2.148 10 K HA 0.088 4.409 4.320 0.001 0.000 0.204 10 K C 1.724 178.284 176.600 -0.066 0.000 1.050 10 K CA 1.386 57.620 56.287 -0.088 0.000 0.942 10 K CB -0.604 31.860 32.500 -0.060 0.000 0.724 10 K HN 0.327 nan 8.250 nan 0.000 0.446 11 A N 0.174 122.913 122.820 -0.135 0.000 2.216 11 A HA 0.079 4.400 4.320 0.001 0.000 0.214 11 A C 2.115 179.715 177.584 0.027 0.000 1.160 11 A CA 1.317 53.338 52.037 -0.026 0.000 0.725 11 A CB -0.768 18.145 19.000 -0.145 0.000 0.784 11 A HN 0.377 nan 8.150 nan 0.000 0.472 12 A N 0.093 122.895 122.820 -0.029 0.000 1.978 12 A HA -0.071 4.250 4.320 0.001 0.000 0.220 12 A C 2.098 179.702 177.584 0.033 0.000 1.170 12 A CA 1.908 53.945 52.037 0.000 0.000 0.636 12 A CB -0.987 17.999 19.000 -0.023 0.000 0.810 12 A HN 1.223 nan 8.150 nan 0.000 0.448 13 V N -4.352 115.582 119.914 0.033 0.000 3.573 13 V HA -0.037 4.084 4.120 0.001 0.000 0.270 13 V C 1.636 177.768 176.094 0.063 0.000 1.221 13 V CA 1.177 63.499 62.300 0.036 0.000 1.163 13 V CB -1.308 30.527 31.823 0.020 0.000 0.847 13 V HN 0.530 nan 8.190 nan 0.000 0.468 14 C N 0.254 119.627 119.300 0.122 0.000 2.700 14 C HA 0.552 5.013 4.460 0.001 0.000 0.297 14 C C 3.080 178.201 174.990 0.218 0.000 1.293 14 C CA 0.392 59.529 59.018 0.199 0.000 1.756 14 C CB -0.390 27.540 27.740 0.316 0.000 2.210 14 C HN 0.630 nan 8.230 nan 0.000 0.553 15 A N 1.550 124.488 122.820 0.196 0.000 1.948 15 A HA -0.030 4.291 4.320 0.001 0.000 0.220 15 A C 2.352 180.005 177.584 0.115 0.000 1.177 15 A CA 2.154 54.299 52.037 0.180 0.000 0.636 15 A CB -0.853 18.235 19.000 0.145 0.000 0.815 15 A HN 0.588 nan 8.150 nan 0.000 0.449 16 A N -1.364 121.500 122.820 0.073 0.000 1.948 16 A HA -0.209 4.112 4.320 0.001 0.000 0.220 16 A C 2.219 179.831 177.584 0.047 0.000 1.177 16 A CA 1.993 54.060 52.037 0.049 0.000 0.636 16 A CB -0.977 18.041 19.000 0.030 0.000 0.815 16 A HN 0.651 nan 8.150 nan 0.000 0.449 17 C N -2.842 116.444 119.300 -0.024 0.000 2.535 17 C HA 0.215 4.676 4.460 0.001 0.000 0.310 17 C C 1.980 176.875 174.990 -0.159 0.000 1.344 17 C CA 0.235 59.189 59.018 -0.107 0.000 1.831 17 C CB -0.880 26.509 27.740 -0.584 0.000 2.284 17 C HN 0.677 nan 8.230 nan 0.000 0.523 18 H N 0.784 119.876 119.070 0.038 0.000 2.551 18 H HA 0.310 4.866 4.556 0.001 0.000 0.271 18 H C 1.267 176.640 175.328 0.074 0.000 0.984 18 H CA 1.093 57.154 56.048 0.022 0.000 1.164 18 H CB -0.046 29.653 29.762 -0.106 0.000 1.437 18 H HN 0.547 nan 8.280 nan 0.000 0.550 19 G N 1.545 110.451 108.800 0.177 0.000 2.722 19 G HA2 -0.226 3.735 3.960 0.001 0.000 0.686 19 G HA3 -0.226 3.735 3.960 0.001 0.000 0.686 19 G C 0.578 175.595 174.900 0.195 0.000 1.282 19 G CA -0.473 44.719 45.100 0.154 0.000 0.817 19 G HN 0.187 nan 8.290 nan 0.000 0.605 20 Q N 0.406 120.297 119.800 0.152 0.000 2.291 20 Q HA -0.123 4.218 4.340 0.001 0.000 0.206 20 Q C 2.042 178.154 176.000 0.186 0.000 0.976 20 Q CA 1.984 57.881 55.803 0.157 0.000 0.875 20 Q CB -0.142 28.659 28.738 0.105 0.000 0.927 20 Q HN 0.984 nan 8.270 nan 0.000 0.450 21 N N -2.038 116.758 118.700 0.161 0.000 2.234 21 N HA 0.256 4.997 4.740 0.001 0.000 0.227 21 N C 0.778 176.379 175.510 0.150 0.000 1.151 21 N CA 0.342 53.472 53.050 0.134 0.000 0.865 21 N CB 0.923 39.459 38.487 0.082 0.000 1.066 21 N HN 0.107 nan 8.380 nan 0.000 0.515 22 G N 0.907 109.853 108.800 0.244 0.000 2.179 22 G HA2 -0.209 3.751 3.960 0.001 0.000 0.260 22 G HA3 -0.209 3.751 3.960 0.001 0.000 0.260 22 G C -0.198 174.764 174.900 0.103 0.000 0.977 22 G CA 0.084 45.314 45.100 0.216 0.000 0.641 22 G HN 0.337 nan 8.290 nan 0.000 0.533 23 I N 2.044 122.677 120.570 0.105 0.000 2.328 23 I HA 0.439 4.610 4.170 0.001 0.000 0.287 23 I C 0.941 177.113 176.117 0.092 0.000 1.012 23 I CA -0.777 60.571 61.300 0.079 0.000 1.195 23 I CB 0.876 38.911 38.000 0.058 0.000 1.350 23 I HN 0.204 nan 8.210 nan 0.000 0.464 24 S N 5.776 121.537 115.700 0.101 0.000 2.579 24 S HA 0.125 4.596 4.470 0.001 0.000 0.275 24 S C 0.832 175.468 174.600 0.060 0.000 1.345 24 S CA -0.007 58.255 58.200 0.103 0.000 1.031 24 S CB 0.782 64.063 63.200 0.135 0.000 0.892 24 S HN 0.576 nan 8.310 nan 0.000 0.529 25 Q N 1.858 121.685 119.800 0.045 0.000 2.217 25 Q HA 0.236 4.577 4.340 0.001 0.000 0.217 25 Q C -0.531 175.452 176.000 -0.029 0.000 0.844 25 Q CA 0.052 55.862 55.803 0.012 0.000 0.957 25 Q CB 0.693 29.440 28.738 0.015 0.000 1.127 25 Q HN 0.486 nan 8.270 nan 0.000 0.503 26 V N 3.071 122.956 119.914 -0.049 0.000 2.370 26 V HA 0.143 4.264 4.120 0.001 0.000 0.279 26 V C -1.594 174.404 176.094 -0.161 0.000 1.029 26 V CA -1.353 60.834 62.300 -0.189 0.000 0.870 26 V CB 1.459 33.015 31.823 -0.445 0.000 0.984 26 V HN -0.033 nan 8.190 nan 0.000 0.451 27 P HA -0.180 nan 4.420 nan 0.000 0.217 27 P C 1.298 178.553 177.300 -0.075 0.000 1.151 27 P CA 1.516 64.562 63.100 -0.091 0.000 0.849 27 P CB 0.126 31.773 31.700 -0.088 0.000 0.787 28 I N -7.678 112.803 120.570 -0.147 0.000 3.956 28 I HA 0.177 4.348 4.170 0.001 0.000 0.333 28 I C -0.167 176.021 176.117 0.119 0.000 1.302 28 I CA -0.191 61.080 61.300 -0.048 0.000 1.122 28 I CB -0.166 37.796 38.000 -0.064 0.000 1.013 28 I HN -0.273 nan 8.210 nan 0.000 0.405 29 Y N 4.239 124.519 120.300 -0.033 0.000 2.326 29 Y HA 0.570 5.121 4.550 0.001 0.000 0.337 29 Y C -2.268 173.646 175.900 0.022 0.000 1.023 29 Y CA -3.971 54.096 58.100 -0.055 0.000 1.143 29 Y CB 0.309 38.658 38.460 -0.184 0.000 1.183 29 Y HN 0.025 nan 8.280 nan 0.000 0.485 30 P HA 0.070 nan 4.420 nan 0.000 0.274 30 P C -0.534 176.885 177.300 0.199 0.000 1.231 30 P CA -0.341 62.876 63.100 0.194 0.000 0.790 30 P CB 1.052 32.853 31.700 0.168 0.000 0.951 31 N N 1.587 120.349 118.700 0.104 0.000 2.530 31 N HA 0.145 4.886 4.740 0.001 0.000 0.273 31 N C 0.965 176.463 175.510 -0.020 0.000 1.173 31 N CA -0.169 52.914 53.050 0.056 0.000 0.967 31 N CB 0.857 39.368 38.487 0.041 0.000 1.109 31 N HN 0.420 nan 8.380 nan 0.000 0.453 32 L N 0.153 121.304 121.223 -0.121 0.000 2.642 32 L HA 0.307 4.648 4.340 0.001 0.000 0.233 32 L C 0.818 177.644 176.870 -0.074 0.000 1.077 32 L CA -0.086 54.612 54.840 -0.236 0.000 0.879 32 L CB -0.018 41.575 42.059 -0.778 0.000 1.151 32 L HN 0.427 nan 8.230 nan 0.000 0.495 33 A N 0.979 123.798 122.820 -0.003 0.000 2.545 33 A HA 0.354 4.675 4.320 0.001 0.000 0.253 33 A C 1.468 179.061 177.584 0.014 0.000 1.074 33 A CA 0.902 52.960 52.037 0.036 0.000 0.760 33 A CB -0.554 18.466 19.000 0.034 0.000 1.005 33 A HN 0.642 nan 8.150 nan 0.000 0.506 34 G N 1.093 109.898 108.800 0.009 0.000 2.168 34 G HA2 -0.263 3.698 3.960 0.001 0.000 0.263 34 G HA3 -0.263 3.698 3.960 0.001 0.000 0.263 34 G C 0.359 175.270 174.900 0.019 0.000 0.977 34 G CA 0.773 45.877 45.100 0.007 0.000 0.659 34 G HN 1.242 nan 8.290 nan 0.000 0.533 35 Q N 0.770 120.591 119.800 0.035 0.000 2.394 35 Q HA 0.473 4.814 4.340 0.001 0.000 0.248 35 Q C 0.690 176.736 176.000 0.078 0.000 0.992 35 Q CA -0.173 55.664 55.803 0.057 0.000 0.888 35 Q CB 0.455 29.249 28.738 0.095 0.000 1.257 35 Q HN 0.184 nan 8.270 nan 0.000 0.462 36 K N 2.769 123.222 120.400 0.088 0.000 2.491 36 K HA -0.128 4.193 4.320 0.001 0.000 0.279 36 K C 0.590 177.266 176.600 0.127 0.000 1.026 36 K CA 0.474 56.818 56.287 0.096 0.000 1.070 36 K CB 0.348 32.907 32.500 0.098 0.000 0.887 36 K HN 0.846 nan 8.250 nan 0.000 0.481 37 E N 3.330 123.580 120.200 0.083 0.000 2.058 37 E HA -0.264 4.087 4.350 0.001 0.000 0.194 37 E C 1.118 177.757 176.600 0.064 0.000 0.997 37 E CA 1.527 57.969 56.400 0.071 0.000 0.801 37 E CB 0.268 29.998 29.700 0.051 0.000 0.746 37 E HN 0.512 nan 8.360 nan 0.000 0.450 38 Q N -0.922 118.919 119.800 0.069 0.000 2.167 38 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 38 Q C 1.945 177.980 176.000 0.058 0.000 0.970 38 Q CA 1.310 57.145 55.803 0.053 0.000 0.855 38 Q CB -0.218 28.551 28.738 0.052 0.000 0.911 38 Q HN 0.425 nan 8.270 nan 0.000 0.438 39 Y N 1.359 121.661 120.300 0.003 0.000 2.200 39 Y HA -0.180 4.371 4.550 0.001 0.000 0.290 39 Y C 1.782 177.683 175.900 0.001 0.000 1.137 39 Y CA 1.162 59.260 58.100 -0.003 0.000 1.163 39 Y CB -0.220 38.237 38.460 -0.005 0.000 0.988 39 Y HN -0.010 nan 8.280 nan 0.000 0.518 40 L N -1.132 120.043 121.223 -0.080 0.000 2.042 40 L HA -0.258 4.083 4.340 0.001 0.000 0.210 40 L C 2.386 179.170 176.870 -0.143 0.000 1.076 40 L CA 1.353 56.117 54.840 -0.127 0.000 0.749 40 L CB -0.828 41.243 42.059 0.020 0.000 0.893 40 L HN 0.127 nan 8.230 nan 0.000 0.432 41 V N -0.007 119.859 119.914 -0.080 0.000 2.295 41 V HA -0.319 3.802 4.120 0.001 0.000 0.246 41 V C 2.742 178.771 176.094 -0.109 0.000 1.049 41 V CA 1.899 64.163 62.300 -0.060 0.000 1.024 41 V CB -0.893 30.916 31.823 -0.024 0.000 0.648 41 V HN 0.502 nan 8.190 nan 0.000 0.447 42 A N -0.104 122.617 122.820 -0.164 0.000 1.877 42 A HA -0.131 4.190 4.320 0.001 0.000 0.216 42 A C 2.428 179.850 177.584 -0.271 0.000 1.186 42 A CA 2.210 54.134 52.037 -0.188 0.000 0.620 42 A CB -0.842 18.060 19.000 -0.163 0.000 0.822 42 A HN 0.577 nan 8.150 nan 0.000 0.443 43 A N -0.336 122.215 122.820 -0.450 0.000 1.877 43 A HA -0.048 4.273 4.320 0.001 0.000 0.216 43 A C 2.196 179.668 177.584 -0.188 0.000 1.186 43 A CA 1.519 53.295 52.037 -0.434 0.000 0.620 43 A CB -0.651 18.032 19.000 -0.530 0.000 0.822 43 A HN 0.466 nan 8.150 nan 0.000 0.443 44 L N -1.211 119.975 121.223 -0.061 0.000 2.046 44 L HA -0.204 4.136 4.340 0.001 0.000 0.208 44 L C 2.611 179.500 176.870 0.032 0.000 1.077 44 L CA 1.669 56.552 54.840 0.071 0.000 0.747 44 L CB -0.345 41.732 42.059 0.030 0.000 0.896 44 L HN 0.237 nan 8.230 nan 0.000 0.432 45 K N 0.088 120.464 120.400 -0.040 0.000 2.063 45 K HA -0.137 4.184 4.320 0.001 0.000 0.208 45 K C 2.111 178.678 176.600 -0.055 0.000 1.048 45 K CA 1.525 57.789 56.287 -0.039 0.000 0.928 45 K CB -0.516 31.952 32.500 -0.055 0.000 0.713 45 K HN 0.292 nan 8.250 nan 0.000 0.442 46 A N -0.467 122.275 122.820 -0.130 0.000 1.877 46 A HA -0.173 4.148 4.320 0.001 0.000 0.216 46 A C 1.981 179.473 177.584 -0.155 0.000 1.186 46 A CA 1.487 53.413 52.037 -0.186 0.000 0.620 46 A CB -0.854 17.957 19.000 -0.314 0.000 0.822 46 A HN 0.321 nan 8.150 nan 0.000 0.443 47 Y N 0.039 120.313 120.300 -0.044 0.000 2.181 47 Y HA -0.166 4.385 4.550 0.001 0.000 0.288 47 Y C 2.388 178.274 175.900 -0.024 0.000 1.146 47 Y CA 1.698 59.779 58.100 -0.031 0.000 1.164 47 Y CB -0.326 38.113 38.460 -0.035 0.000 0.982 47 Y HN 0.359 nan 8.280 nan 0.000 0.515 48 K N 0.290 120.765 120.400 0.125 0.000 2.097 48 K HA -0.104 4.217 4.320 0.001 0.000 0.206 48 K C 1.830 178.452 176.600 0.036 0.000 1.049 48 K CA 1.215 57.541 56.287 0.066 0.000 0.933 48 K CB -0.243 32.282 32.500 0.042 0.000 0.717 48 K HN 0.227 nan 8.250 nan 0.000 0.442 49 A N 0.133 122.963 122.820 0.017 0.000 2.278 49 A HA 0.243 4.564 4.320 0.001 0.000 0.212 49 A C 1.102 178.688 177.584 0.005 0.000 1.213 49 A CA 0.567 52.605 52.037 0.003 0.000 0.840 49 A CB -0.357 18.634 19.000 -0.014 0.000 0.866 49 A HN 0.537 nan 8.150 nan 0.000 0.489 50 G N -0.506 108.308 108.800 0.023 0.000 2.198 50 G HA2 -0.329 3.632 3.960 0.001 0.000 0.260 50 G HA3 -0.329 3.632 3.960 0.001 0.000 0.260 50 G C 0.568 175.469 174.900 0.002 0.000 1.025 50 G CA 0.683 45.799 45.100 0.027 0.000 0.769 50 G HN 0.621 nan 8.290 nan 0.000 0.507 51 Q N -1.113 118.666 119.800 -0.035 0.000 2.451 51 Q HA 0.116 4.457 4.340 0.001 0.000 0.206 51 Q C 1.330 177.278 176.000 -0.086 0.000 0.947 51 Q CA 0.398 56.164 55.803 -0.062 0.000 0.937 51 Q CB 0.377 29.066 28.738 -0.081 0.000 1.025 51 Q HN 0.556 nan 8.270 nan 0.000 0.511 52 R N 0.978 121.420 120.500 -0.097 0.000 2.343 52 R HA 0.294 4.635 4.340 0.001 0.000 0.320 52 R C -0.386 175.938 176.300 0.041 0.000 0.956 52 R CA -0.301 55.750 56.100 -0.083 0.000 0.836 52 R CB 1.226 31.357 30.300 -0.282 0.000 1.151 52 R HN -0.004 nan 8.270 nan 0.000 0.450 53 Q N 0.669 120.490 119.800 0.035 0.000 2.495 53 Q HA 0.619 4.960 4.340 0.001 0.000 0.283 53 Q C 0.178 176.212 176.000 0.056 0.000 1.097 53 Q CA -0.765 55.068 55.803 0.051 0.000 0.836 53 Q CB 2.234 30.990 28.738 0.030 0.000 1.426 53 Q HN 0.791 nan 8.270 nan 0.000 0.459 54 G N -0.878 107.953 108.800 0.052 0.000 2.730 54 G HA2 0.207 4.167 3.960 0.001 0.000 0.686 54 G HA3 0.207 4.167 3.960 0.001 0.000 0.686 54 G C 0.413 175.350 174.900 0.061 0.000 1.343 54 G CA -0.088 45.042 45.100 0.049 0.000 0.826 54 G HN 1.158 nan 8.290 nan 0.000 0.582 55 G N -0.115 108.717 108.800 0.053 0.000 2.672 55 G HA2 -0.185 3.775 3.960 0.001 0.000 0.324 55 G HA3 -0.185 3.775 3.960 0.001 0.000 0.324 55 G C 0.969 175.908 174.900 0.064 0.000 1.286 55 G CA 1.523 46.658 45.100 0.058 0.000 1.004 55 G HN 1.608 nan 8.290 nan 0.000 0.548 56 Q N 0.806 120.654 119.800 0.080 0.000 2.220 56 Q HA 0.496 4.837 4.340 0.001 0.000 0.205 56 Q C 2.516 178.551 176.000 0.058 0.000 0.865 56 Q CA 1.070 56.917 55.803 0.075 0.000 0.960 56 Q CB 0.252 29.059 28.738 0.115 0.000 1.097 56 Q HN 0.821 nan 8.270 nan 0.000 0.493 57 A N 2.075 124.954 122.820 0.098 0.000 1.917 57 A HA -0.148 4.173 4.320 0.001 0.000 0.219 57 A C -0.476 177.165 177.584 0.095 0.000 1.182 57 A CA 1.346 53.478 52.037 0.158 0.000 0.633 57 A CB -1.292 17.844 19.000 0.226 0.000 0.819 57 A HN 0.250 nan 8.150 nan 0.000 0.448 58 P HA -0.104 nan 4.420 nan 0.000 0.216 58 P C 1.592 178.891 177.300 -0.001 0.000 1.150 58 P CA 1.218 64.342 63.100 0.041 0.000 0.837 58 P CB -0.094 31.626 31.700 0.034 0.000 0.786 59 V N -0.904 118.997 119.914 -0.021 0.000 2.295 59 V HA -0.249 3.872 4.120 0.001 0.000 0.246 59 V C 2.356 178.373 176.094 -0.130 0.000 1.049 59 V CA 2.043 64.307 62.300 -0.060 0.000 1.024 59 V CB -1.013 30.777 31.823 -0.054 0.000 0.648 59 V HN 0.126 nan 8.190 nan 0.000 0.447 60 M N -0.028 119.449 119.600 -0.204 0.000 2.229 60 M HA -0.153 4.327 4.480 0.001 0.000 0.264 60 M C 2.123 178.240 176.300 -0.305 0.000 1.063 60 M CA 1.722 56.793 55.300 -0.381 0.000 1.114 60 M CB -0.840 31.316 32.600 -0.739 0.000 1.387 60 M HN 0.402 nan 8.290 nan 0.000 0.420 61 Q N -0.765 118.964 119.800 -0.119 0.000 2.124 61 Q HA -0.127 4.214 4.340 0.001 0.000 0.202 61 Q C 1.817 177.811 176.000 -0.011 0.000 0.977 61 Q CA 1.763 57.581 55.803 0.026 0.000 0.850 61 Q CB -0.631 28.165 28.738 0.095 0.000 0.901 61 Q HN 0.657 nan 8.270 nan 0.000 0.429 62 G N -0.043 108.736 108.800 -0.034 0.000 2.498 62 G HA2 -0.207 3.754 3.960 0.001 0.000 0.219 62 G HA3 -0.207 3.754 3.960 0.001 0.000 0.219 62 G C 1.184 176.060 174.900 -0.040 0.000 1.119 62 G CA 0.355 45.438 45.100 -0.028 0.000 0.766 62 G HN 0.310 nan 8.290 nan 0.000 0.552 63 Q N -0.363 119.395 119.800 -0.071 0.000 2.384 63 Q HA 0.329 4.670 4.340 0.001 0.000 0.207 63 Q C 2.195 178.169 176.000 -0.043 0.000 0.904 63 Q CA 0.747 56.510 55.803 -0.065 0.000 0.933 63 Q CB 0.663 29.341 28.738 -0.100 0.000 1.077 63 Q HN 0.474 nan 8.270 nan 0.000 0.522 64 A N 0.545 123.347 122.820 -0.031 0.000 2.108 64 A HA -0.001 4.320 4.320 0.001 0.000 0.206 64 A C 2.094 179.693 177.584 0.025 0.000 1.212 64 A CA 1.006 53.049 52.037 0.011 0.000 0.843 64 A CB -0.273 18.763 19.000 0.060 0.000 0.902 64 A HN 0.347 nan 8.150 nan 0.000 0.477 65 T N -2.113 112.454 114.554 0.022 0.000 2.929 65 T HA 0.053 4.403 4.350 0.001 0.000 0.271 65 T C 1.551 176.259 174.700 0.012 0.000 1.085 65 T CA 1.503 63.615 62.100 0.020 0.000 1.125 65 T CB -0.291 68.588 68.868 0.018 0.000 0.874 65 T HN 0.504 nan 8.240 nan 0.000 0.494 66 A N 0.612 123.436 122.820 0.008 0.000 2.275 66 A HA 0.520 4.841 4.320 0.001 0.000 0.212 66 A C 0.937 178.525 177.584 0.006 0.000 1.201 66 A CA -0.352 51.688 52.037 0.005 0.000 0.843 66 A CB -0.323 18.678 19.000 0.001 0.000 0.873 66 A HN 0.566 nan 8.150 nan 0.000 0.492 67 L N 1.793 123.022 121.223 0.010 0.000 2.380 67 L HA 0.241 4.581 4.340 0.001 0.000 0.273 67 L C 0.933 177.810 176.870 0.010 0.000 1.138 67 L CA -0.438 54.409 54.840 0.012 0.000 0.832 67 L CB 1.124 43.194 42.059 0.019 0.000 1.124 67 L HN 0.380 nan 8.230 nan 0.000 0.454 68 S N 0.332 116.037 115.700 0.008 0.000 2.632 68 S HA 0.147 4.617 4.470 0.001 0.000 0.267 68 S C 0.552 175.156 174.600 0.007 0.000 1.276 68 S CA -0.806 57.397 58.200 0.006 0.000 0.998 68 S CB 1.395 64.597 63.200 0.002 0.000 0.953 68 S HN 0.588 nan 8.310 nan 0.000 0.547 69 D N 1.368 121.771 120.400 0.005 0.000 2.178 69 D HA -0.028 4.613 4.640 0.001 0.000 0.201 69 D C 2.132 178.436 176.300 0.007 0.000 0.980 69 D CA 1.691 55.694 54.000 0.005 0.000 0.842 69 D CB -0.767 40.035 40.800 0.002 0.000 0.948 69 D HN 0.698 nan 8.370 nan 0.000 0.472 70 A N 1.003 123.826 122.820 0.005 0.000 1.898 70 A HA -0.184 4.137 4.320 0.001 0.000 0.216 70 A C 1.875 179.464 177.584 0.007 0.000 1.181 70 A CA 1.537 53.577 52.037 0.005 0.000 0.620 70 A CB -0.375 18.625 19.000 0.001 0.000 0.819 70 A HN 0.007 nan 8.150 nan 0.000 0.442 71 D N 0.179 120.583 120.400 0.007 0.000 2.116 71 D HA -0.155 4.486 4.640 0.001 0.000 0.193 71 D C 1.872 178.186 176.300 0.024 0.000 0.998 71 D CA 1.311 55.317 54.000 0.010 0.000 0.836 71 D CB -0.329 40.477 40.800 0.010 0.000 0.951 71 D HN 0.523 nan 8.370 nan 0.000 0.449 72 I N 0.934 121.518 120.570 0.024 0.000 2.179 72 I HA -0.274 3.897 4.170 0.001 0.000 0.242 72 I C 2.486 178.624 176.117 0.036 0.000 1.088 72 I CA 1.091 62.410 61.300 0.031 0.000 1.357 72 I CB -0.283 37.728 38.000 0.019 0.000 1.051 72 I HN -0.065 nan 8.210 nan 0.000 0.409 73 A N 1.091 123.926 122.820 0.025 0.000 1.902 73 A HA -0.214 4.107 4.320 0.001 0.000 0.217 73 A C 2.049 179.655 177.584 0.037 0.000 1.181 73 A CA 1.943 53.996 52.037 0.027 0.000 0.623 73 A CB -0.658 18.353 19.000 0.017 0.000 0.818 73 A HN 0.425 nan 8.150 nan 0.000 0.443 74 N N 0.200 118.919 118.700 0.031 0.000 2.106 74 N HA -0.088 4.653 4.740 0.001 0.000 0.188 74 N C 1.678 177.224 175.510 0.059 0.000 1.029 74 N CA 1.399 54.467 53.050 0.029 0.000 0.848 74 N CB -0.571 37.917 38.487 0.002 0.000 1.007 74 N HN 0.492 nan 8.380 nan 0.000 0.423 75 L N 0.765 122.034 121.223 0.077 0.000 2.046 75 L HA -0.120 4.221 4.340 0.001 0.000 0.208 75 L C 2.429 179.434 176.870 0.224 0.000 1.077 75 L CA 1.255 56.185 54.840 0.150 0.000 0.747 75 L CB -0.502 41.662 42.059 0.175 0.000 0.896 75 L HN 0.120 nan 8.230 nan 0.000 0.432 76 A N -0.087 122.827 122.820 0.157 0.000 1.877 76 A HA -0.199 4.122 4.320 0.001 0.000 0.216 76 A C 2.530 180.182 177.584 0.114 0.000 1.186 76 A CA 1.811 53.930 52.037 0.137 0.000 0.620 76 A CB -0.808 18.235 19.000 0.071 0.000 0.822 76 A HN 0.410 nan 8.150 nan 0.000 0.443 77 A N -1.207 121.667 122.820 0.089 0.000 1.883 77 A HA -0.132 4.189 4.320 0.001 0.000 0.217 77 A C 2.166 179.795 177.584 0.074 0.000 1.186 77 A CA 1.850 53.928 52.037 0.069 0.000 0.624 77 A CB -0.924 18.111 19.000 0.058 0.000 0.822 77 A HN 0.812 nan 8.150 nan 0.000 0.444 78 Y N -0.741 119.525 120.300 -0.058 0.000 2.089 78 Y HA -0.276 4.275 4.550 0.000 0.000 0.282 78 Y C 2.212 178.034 175.900 -0.131 0.000 1.139 78 Y CA 1.933 59.947 58.100 -0.143 0.000 1.123 78 Y CB -0.923 37.372 38.460 -0.275 0.000 0.980 78 Y HN 0.348 nan 8.280 nan 0.000 0.493 79 Y N 0.229 120.364 120.300 -0.274 0.000 2.165 79 Y HA -0.196 4.355 4.550 0.002 0.000 0.286 79 Y C 2.774 178.543 175.900 -0.218 0.000 1.155 79 Y CA 1.477 59.361 58.100 -0.359 0.000 1.164 79 Y CB -1.263 37.102 38.460 -0.159 0.000 0.978 79 Y HN 0.288 nan 8.280 nan 0.000 0.513 80 A N -0.379 122.461 122.820 0.035 0.000 1.972 80 A HA -0.217 4.104 4.320 0.001 0.000 0.219 80 A C 2.431 180.002 177.584 -0.021 0.000 1.169 80 A CA 2.025 54.075 52.037 0.021 0.000 0.635 80 A CB -1.062 17.962 19.000 0.041 0.000 0.810 80 A HN 0.497 nan 8.150 nan 0.000 0.446 81 S N -0.125 115.538 115.700 -0.061 0.000 2.453 81 S HA -0.038 4.433 4.470 0.001 0.000 0.231 81 S C 0.647 175.198 174.600 -0.081 0.000 1.005 81 S CA 0.238 58.404 58.200 -0.057 0.000 0.949 81 S CB -0.734 62.444 63.200 -0.036 0.000 0.774 81 S HN 0.653 nan 8.310 nan 0.000 0.510 82 N N 3.282 121.895 118.700 -0.146 0.000 2.482 82 N HA 0.258 4.999 4.740 0.001 0.000 0.260 82 N C -2.819 172.661 175.510 -0.050 0.000 1.236 82 N CA -1.406 51.572 53.050 -0.121 0.000 0.938 82 N CB 0.512 38.897 38.487 -0.170 0.000 1.128 82 N HN 0.302 nan 8.380 nan 0.000 0.448 83 P HA 0.053 nan 4.420 nan 0.000 0.281 83 P C -0.314 176.984 177.300 -0.003 0.000 1.252 83 P CA -0.068 63.026 63.100 -0.010 0.000 0.778 83 P CB 1.220 32.917 31.700 -0.004 0.000 0.895 84 A N 4.022 126.842 122.820 -0.000 0.000 2.076 84 A HA -0.070 4.251 4.320 0.001 0.000 0.220 84 A C 1.967 179.557 177.584 0.009 0.000 1.160 84 A CA 1.946 53.986 52.037 0.005 0.000 0.653 84 A CB -0.989 18.012 19.000 0.003 0.000 0.801 84 A HN 0.574 nan 8.150 nan 0.000 0.455 85 A N -2.199 120.625 122.820 0.007 0.000 2.220 85 A HA 0.621 4.942 4.320 0.001 0.000 0.211 85 A C 1.043 178.635 177.584 0.013 0.000 1.176 85 A CA 1.178 53.221 52.037 0.010 0.000 0.834 85 A CB -0.571 18.433 19.000 0.007 0.000 0.868 85 A HN 2.238 nan 8.150 nan 0.000 0.488 86 A N 0.000 122.828 122.820 0.013 0.000 2.254 86 A HA 0.000 4.321 4.320 0.001 0.000 0.244 86 A CA 0.000 52.047 52.037 0.017 0.000 0.836 86 A CB 0.000 19.014 19.000 0.023 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486