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 3fav_1_D DATA FIRST_RESID 7 DATA SEQUENCE NFAGIEAAAS AIQGNVTSIH SLLDEGKQSL TKLAAAWGGS GSEAYQGVQQ DATA SEQUENCE KWDATATELN NALQNLARTI SEAGQAMA 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 7 N HA 0.000 nan 4.740 nan 0.000 0.000 7 N C 0.000 175.552 175.510 0.070 0.000 0.000 7 N CA 0.000 53.083 53.050 0.054 0.000 0.000 7 N CB 0.000 38.534 38.487 0.078 0.000 0.000 8 F N 2.362 122.312 119.950 -0.000 0.000 2.163 8 F HA 0.382 4.910 4.527 0.002 0.000 0.297 8 F C 2.096 177.896 175.800 -0.000 0.000 1.094 8 F CA 2.084 60.084 58.000 -0.000 0.000 1.290 8 F CB -0.581 38.419 39.000 -0.000 0.000 1.017 8 F HN 0.268 nan 8.300 nan 0.000 0.483 9 A N 0.776 123.534 122.820 -0.104 0.000 1.915 9 A HA -0.218 4.103 4.320 0.002 0.000 0.220 9 A C 2.505 179.978 177.584 -0.185 0.000 1.198 9 A CA 2.183 54.127 52.037 -0.155 0.000 0.647 9 A CB -1.922 17.068 19.000 -0.018 0.000 0.825 9 A HN 0.553 nan 8.150 nan 0.000 0.456 10 G N 0.288 109.015 108.800 -0.121 0.000 2.586 10 G HA2 -0.270 3.691 3.960 0.002 0.000 0.218 10 G HA3 -0.270 3.691 3.960 0.002 0.000 0.218 10 G C 1.430 176.245 174.900 -0.141 0.000 1.216 10 G CA 1.330 46.369 45.100 -0.101 0.000 0.786 10 G HN 0.412 nan 8.290 nan 0.000 0.583 11 I N 1.018 121.478 120.570 -0.183 0.000 2.145 11 I HA -0.212 3.960 4.170 0.002 0.000 0.244 11 I C 2.520 178.489 176.117 -0.246 0.000 1.075 11 I CA 1.837 63.020 61.300 -0.194 0.000 1.332 11 I CB -1.320 36.560 38.000 -0.200 0.000 1.033 11 I HN 0.352 nan 8.210 nan 0.000 0.410 12 E N 0.719 120.678 120.200 -0.402 0.000 2.051 12 E HA -0.185 4.166 4.350 0.002 0.000 0.192 12 E C 2.349 178.846 176.600 -0.172 0.000 0.991 12 E CA 1.517 57.725 56.400 -0.321 0.000 0.799 12 E CB -0.070 29.383 29.700 -0.413 0.000 0.748 12 E HN 0.477 nan 8.360 nan 0.000 0.449 13 A N 1.028 123.760 122.820 -0.147 0.000 1.908 13 A HA -0.213 4.109 4.320 0.002 0.000 0.218 13 A C 2.355 179.897 177.584 -0.071 0.000 1.181 13 A CA 2.010 53.993 52.037 -0.089 0.000 0.627 13 A CB -0.867 18.090 19.000 -0.072 0.000 0.818 13 A HN 0.394 nan 8.150 nan 0.000 0.445 14 A N -0.157 122.616 122.820 -0.077 0.000 1.877 14 A HA 0.131 4.452 4.320 0.002 0.000 0.216 14 A C 2.554 180.107 177.584 -0.051 0.000 1.186 14 A CA 2.300 54.303 52.037 -0.057 0.000 0.620 14 A CB -1.166 17.802 19.000 -0.054 0.000 0.822 14 A HN 1.151 nan 8.150 nan 0.000 0.443 15 A N -0.747 122.034 122.820 -0.065 0.000 1.908 15 A HA -0.160 4.162 4.320 0.002 0.000 0.218 15 A C 2.521 180.081 177.584 -0.040 0.000 1.181 15 A CA 2.418 54.424 52.037 -0.051 0.000 0.627 15 A CB -1.027 17.937 19.000 -0.060 0.000 0.818 15 A HN 0.639 nan 8.150 nan 0.000 0.445 16 S N -0.583 115.089 115.700 -0.047 0.000 2.383 16 S HA 0.003 4.475 4.470 0.002 0.000 0.227 16 S C 2.167 176.752 174.600 -0.025 0.000 1.026 16 S CA 1.502 59.681 58.200 -0.034 0.000 0.981 16 S CB -0.491 62.686 63.200 -0.038 0.000 0.818 16 S HN 0.831 nan 8.310 nan 0.000 0.472 17 A N 1.533 124.337 122.820 -0.027 0.000 1.877 17 A HA 0.012 4.333 4.320 0.002 0.000 0.216 17 A C 2.134 179.710 177.584 -0.014 0.000 1.186 17 A CA 1.515 53.541 52.037 -0.019 0.000 0.620 17 A CB -0.842 18.146 19.000 -0.020 0.000 0.822 17 A HN 0.619 nan 8.150 nan 0.000 0.443 18 I N -0.742 119.818 120.570 -0.017 0.000 2.208 18 I HA -0.301 3.870 4.170 0.002 0.000 0.245 18 I C 2.771 178.884 176.117 -0.008 0.000 1.097 18 I CA 1.880 63.173 61.300 -0.012 0.000 1.363 18 I CB -0.205 37.786 38.000 -0.014 0.000 1.051 18 I HN 0.422 nan 8.210 nan 0.000 0.413 19 Q N 1.168 120.962 119.800 -0.010 0.000 2.167 19 Q HA -0.103 4.238 4.340 0.002 0.000 0.202 19 Q C 2.081 178.079 176.000 -0.004 0.000 0.970 19 Q CA 1.889 57.688 55.803 -0.007 0.000 0.855 19 Q CB -0.678 28.053 28.738 -0.011 0.000 0.911 19 Q HN 0.463 nan 8.270 nan 0.000 0.438 20 G N 0.290 109.088 108.800 -0.004 0.000 2.476 20 G HA2 -0.367 3.594 3.960 0.002 0.000 0.218 20 G HA3 -0.367 3.594 3.960 0.002 0.000 0.218 20 G C 1.190 176.095 174.900 0.008 0.000 1.164 20 G CA 1.072 46.172 45.100 0.001 0.000 0.768 20 G HN 0.592 nan 8.290 nan 0.000 0.560 21 N N 0.034 118.739 118.700 0.007 0.000 2.149 21 N HA -0.098 4.643 4.740 0.002 0.000 0.188 21 N C 2.121 177.644 175.510 0.021 0.000 1.019 21 N CA 1.064 54.121 53.050 0.012 0.000 0.857 21 N CB -0.161 38.330 38.487 0.006 0.000 0.997 21 N HN 0.218 nan 8.380 nan 0.000 0.426 22 V N 0.898 120.823 119.914 0.019 0.000 2.255 22 V HA -0.257 3.864 4.120 0.002 0.000 0.247 22 V C 2.251 178.376 176.094 0.053 0.000 1.051 22 V CA 1.936 64.255 62.300 0.031 0.000 1.018 22 V CB -0.890 30.944 31.823 0.017 0.000 0.641 22 V HN 0.404 nan 8.190 nan 0.000 0.445 23 T N -0.619 113.954 114.554 0.031 0.000 2.708 23 T HA -0.213 4.139 4.350 0.002 0.000 0.266 23 T C 2.141 176.882 174.700 0.068 0.000 1.037 23 T CA 2.035 64.153 62.100 0.031 0.000 1.146 23 T CB -0.320 68.550 68.868 0.004 0.000 0.865 23 T HN 0.550 nan 8.240 nan 0.000 0.435 24 S N 0.405 116.136 115.700 0.053 0.000 2.387 24 S HA 0.007 4.478 4.470 0.002 0.000 0.226 24 S C 2.080 176.723 174.600 0.072 0.000 1.026 24 S CA 0.643 58.877 58.200 0.056 0.000 0.972 24 S CB -0.470 62.752 63.200 0.036 0.000 0.814 24 S HN 0.468 nan 8.310 nan 0.000 0.477 25 I N 1.336 121.946 120.570 0.066 0.000 2.252 25 I HA -0.166 4.005 4.170 0.002 0.000 0.245 25 I C 2.714 178.880 176.117 0.082 0.000 1.102 25 I CA 1.590 62.925 61.300 0.058 0.000 1.385 25 I CB -0.603 37.414 38.000 0.029 0.000 1.064 25 I HN 0.472 nan 8.210 nan 0.000 0.414 26 H N 0.573 119.656 119.070 0.021 0.000 2.289 26 H HA -0.221 4.336 4.556 0.002 0.000 0.296 26 H C 2.437 177.796 175.328 0.051 0.000 1.091 26 H CA 2.259 58.324 56.048 0.029 0.000 1.274 26 H CB -0.084 29.690 29.762 0.020 0.000 1.364 26 H HN 0.276 nan 8.280 nan 0.000 0.490 27 S N -0.211 115.635 115.700 0.243 0.000 2.368 27 S HA -0.080 4.391 4.470 0.002 0.000 0.225 27 S C 2.587 177.255 174.600 0.114 0.000 1.030 27 S CA 1.143 59.448 58.200 0.174 0.000 0.999 27 S CB -0.352 62.924 63.200 0.128 0.000 0.844 27 S HN 0.430 nan 8.310 nan 0.000 0.459 28 L N 0.807 122.091 121.223 0.101 0.000 2.141 28 L HA -0.010 4.331 4.340 0.002 0.000 0.209 28 L C 2.426 179.395 176.870 0.165 0.000 1.094 28 L CA 0.853 55.758 54.840 0.108 0.000 0.763 28 L CB -0.422 41.692 42.059 0.092 0.000 0.908 28 L HN 0.342 nan 8.230 nan 0.000 0.437 29 L N -0.663 120.651 121.223 0.151 0.000 2.056 29 L HA -0.218 4.124 4.340 0.002 0.000 0.207 29 L C 2.201 179.264 176.870 0.322 0.000 1.078 29 L CA 1.026 56.034 54.840 0.280 0.000 0.749 29 L CB -0.580 41.502 42.059 0.039 0.000 0.901 29 L HN 0.255 nan 8.230 nan 0.000 0.433 30 D N 0.099 120.573 120.400 0.123 0.000 2.104 30 D HA -0.185 4.456 4.640 0.002 0.000 0.194 30 D C 2.135 178.466 176.300 0.051 0.000 0.994 30 D CA 1.145 55.196 54.000 0.085 0.000 0.830 30 D CB -0.071 40.774 40.800 0.076 0.000 0.959 30 D HN 0.359 nan 8.370 nan 0.000 0.452 31 E N 0.121 120.357 120.200 0.060 0.000 2.085 31 E HA -0.140 4.211 4.350 0.002 0.000 0.194 31 E C 2.205 178.777 176.600 -0.046 0.000 0.994 31 E CA 1.106 57.518 56.400 0.020 0.000 0.801 31 E CB -0.298 29.427 29.700 0.042 0.000 0.743 31 E HN 0.301 nan 8.360 nan 0.000 0.453 32 G N 1.769 110.560 108.800 -0.015 0.000 2.440 32 G HA2 -0.317 3.644 3.960 0.002 0.000 0.218 32 G HA3 -0.317 3.644 3.960 0.002 0.000 0.218 32 G C 1.526 175.941 174.900 -0.810 0.000 1.154 32 G CA 0.945 45.876 45.100 -0.282 0.000 0.767 32 G HN 0.147 nan 8.290 nan 0.000 0.552 33 K N -0.248 119.720 120.400 -0.720 0.000 2.097 33 K HA -0.085 4.236 4.320 0.002 0.000 0.205 33 K C 2.597 178.960 176.600 -0.395 0.000 1.050 33 K CA 1.033 56.837 56.287 -0.805 0.000 0.938 33 K CB -0.077 32.198 32.500 -0.376 0.000 0.718 33 K HN 0.177 nan 8.250 nan 0.000 0.442 34 Q N 0.298 119.965 119.800 -0.222 0.000 2.084 34 Q HA -0.133 4.208 4.340 0.002 0.000 0.202 34 Q C 2.206 178.143 176.000 -0.104 0.000 0.978 34 Q CA 1.378 57.111 55.803 -0.115 0.000 0.844 34 Q CB -0.580 28.123 28.738 -0.058 0.000 0.898 34 Q HN 0.272 nan 8.270 nan 0.000 0.426 35 S N 0.643 116.260 115.700 -0.138 0.000 2.387 35 S HA -0.128 4.343 4.470 0.002 0.000 0.230 35 S C 2.026 176.597 174.600 -0.047 0.000 1.035 35 S CA 0.824 58.969 58.200 -0.092 0.000 1.014 35 S CB -0.195 62.943 63.200 -0.102 0.000 0.836 35 S HN 0.323 nan 8.310 nan 0.000 0.466 36 L N 0.585 121.732 121.223 -0.126 0.000 2.079 36 L HA -0.141 4.200 4.340 0.002 0.000 0.210 36 L C 2.756 179.771 176.870 0.242 0.000 1.081 36 L CA 1.722 56.572 54.840 0.016 0.000 0.752 36 L CB -1.270 40.634 42.059 -0.258 0.000 0.896 36 L HN 0.352 nan 8.230 nan 0.000 0.433 37 T N -0.482 114.159 114.554 0.144 0.000 2.665 37 T HA -0.191 4.160 4.350 0.002 0.000 0.268 37 T C 1.867 176.623 174.700 0.093 0.000 1.035 37 T CA 1.261 63.460 62.100 0.166 0.000 1.151 37 T CB -0.060 68.854 68.868 0.077 0.000 0.862 37 T HN 0.224 nan 8.240 nan 0.000 0.438 38 K N 0.748 121.184 120.400 0.061 0.000 2.366 38 K HA 0.167 4.488 4.320 0.002 0.000 0.198 38 K C 1.658 178.284 176.600 0.042 0.000 1.044 38 K CA 0.518 56.824 56.287 0.031 0.000 0.973 38 K CB -0.074 32.433 32.500 0.010 0.000 0.767 38 K HN 0.391 nan 8.250 nan 0.000 0.475 39 L N 0.107 121.396 121.223 0.110 0.000 2.628 39 L HA 0.187 4.528 4.340 0.002 0.000 0.229 39 L C 2.046 179.014 176.870 0.164 0.000 1.137 39 L CA -0.122 54.778 54.840 0.099 0.000 0.909 39 L CB -0.220 41.917 42.059 0.131 0.000 1.137 39 L HN -0.064 nan 8.230 nan 0.000 0.470 40 A N 1.034 123.984 122.820 0.218 0.000 1.997 40 A HA -0.266 4.055 4.320 0.002 0.000 0.221 40 A C 2.592 180.238 177.584 0.104 0.000 1.172 40 A CA 1.930 54.093 52.037 0.210 0.000 0.645 40 A CB -0.470 18.355 19.000 -0.290 0.000 0.813 40 A HN 0.436 nan 8.150 nan 0.000 0.454 41 A N -0.282 122.519 122.820 -0.032 0.000 2.024 41 A HA 0.122 4.444 4.320 0.002 0.000 0.220 41 A C 2.386 179.878 177.584 -0.154 0.000 1.164 41 A CA 1.923 53.913 52.037 -0.078 0.000 0.643 41 A CB -0.878 18.069 19.000 -0.088 0.000 0.806 41 A HN 1.199 nan 8.150 nan 0.000 0.451 42 A N -1.889 120.721 122.820 -0.350 0.000 2.125 42 A HA -0.097 4.224 4.320 0.002 0.000 0.219 42 A C 1.518 178.653 177.584 -0.749 0.000 1.156 42 A CA 1.005 52.608 52.037 -0.723 0.000 0.671 42 A CB -0.499 17.722 19.000 -1.298 0.000 0.794 42 A HN 0.804 nan 8.150 nan 0.000 0.459 43 W N -1.735 119.601 121.300 0.060 0.000 2.653 43 W HA 0.410 5.071 4.660 0.001 0.000 0.391 43 W C 1.125 177.676 176.519 0.054 0.000 0.962 43 W CA 0.158 57.550 57.345 0.079 0.000 1.900 43 W CB -0.224 29.325 29.460 0.148 0.000 1.176 43 W HN 0.575 nan 8.180 nan 0.000 0.582 44 G N 1.035 109.911 108.800 0.127 0.000 2.159 44 G HA2 0.072 4.034 3.960 0.002 0.000 0.227 44 G HA3 0.072 4.034 3.960 0.002 0.000 0.227 44 G C 0.561 175.479 174.900 0.031 0.000 0.986 44 G CA -0.042 45.099 45.100 0.069 0.000 0.651 44 G HN 0.838 nan 8.290 nan 0.000 0.523 45 G N -1.404 107.400 108.800 0.007 0.000 2.663 45 G HA2 0.319 4.280 3.960 0.002 0.000 0.686 45 G HA3 0.319 4.280 3.960 0.002 0.000 0.686 45 G C 0.921 175.642 174.900 -0.297 0.000 1.288 45 G CA 0.802 45.828 45.100 -0.124 0.000 0.836 45 G HN 1.883 nan 8.290 nan 0.000 0.584 46 S N -0.915 114.487 115.700 -0.498 0.000 2.595 46 S HA 0.231 4.702 4.470 0.002 0.000 0.235 46 S C 1.958 176.423 174.600 -0.225 0.000 0.974 46 S CA 1.529 59.242 58.200 -0.811 0.000 0.942 46 S CB 0.244 63.122 63.200 -0.537 0.000 0.766 46 S HN 2.097 nan 8.310 nan 0.000 0.536 47 G N 1.147 109.886 108.800 -0.102 0.000 3.126 47 G HA2 0.323 4.284 3.960 0.002 0.000 0.224 47 G HA3 0.323 4.284 3.960 0.002 0.000 0.224 47 G C 0.302 175.231 174.900 0.049 0.000 1.142 47 G CA 0.106 45.206 45.100 -0.001 0.000 0.759 47 G HN 0.632 nan 8.290 nan 0.000 0.550 48 S N -0.473 115.280 115.700 0.087 0.000 2.654 48 S HA 0.394 4.865 4.470 0.002 0.000 0.283 48 S C 0.816 175.497 174.600 0.135 0.000 1.180 48 S CA -0.383 57.885 58.200 0.112 0.000 1.021 48 S CB 2.227 65.509 63.200 0.138 0.000 1.018 48 S HN 0.058 nan 8.310 nan 0.000 0.532 49 E N 1.592 121.847 120.200 0.093 0.000 2.085 49 E HA -0.078 4.273 4.350 0.002 0.000 0.194 49 E C 2.202 178.841 176.600 0.064 0.000 0.994 49 E CA 1.707 58.147 56.400 0.067 0.000 0.801 49 E CB -0.620 29.108 29.700 0.047 0.000 0.743 49 E HN 0.808 nan 8.360 nan 0.000 0.453 50 A N 0.008 122.887 122.820 0.099 0.000 1.930 50 A HA -0.191 4.130 4.320 0.002 0.000 0.217 50 A C 2.087 179.670 177.584 -0.001 0.000 1.175 50 A CA 1.351 53.435 52.037 0.079 0.000 0.627 50 A CB -0.788 18.325 19.000 0.187 0.000 0.815 50 A HN 0.444 nan 8.150 nan 0.000 0.443 51 Y N 0.372 120.664 120.300 -0.014 0.000 2.181 51 Y HA -0.256 4.295 4.550 0.001 0.000 0.288 51 Y C 2.501 178.308 175.900 -0.155 0.000 1.146 51 Y CA 2.322 60.365 58.100 -0.095 0.000 1.164 51 Y CB -0.226 38.263 38.460 0.048 0.000 0.982 51 Y HN 0.394 nan 8.280 nan 0.000 0.515 52 Q N -0.367 119.388 119.800 -0.076 0.000 2.167 52 Q HA -0.094 4.247 4.340 0.002 0.000 0.202 52 Q C 2.492 178.373 176.000 -0.199 0.000 0.970 52 Q CA 1.356 57.067 55.803 -0.153 0.000 0.855 52 Q CB -0.481 28.249 28.738 -0.013 0.000 0.911 52 Q HN 0.657 nan 8.270 nan 0.000 0.438 53 G N -0.135 108.567 108.800 -0.164 0.000 2.418 53 G HA2 -0.224 3.737 3.960 0.002 0.000 0.217 53 G HA3 -0.224 3.737 3.960 0.002 0.000 0.217 53 G C 1.463 176.221 174.900 -0.237 0.000 1.158 53 G CA 0.856 45.862 45.100 -0.157 0.000 0.771 53 G HN 0.229 nan 8.290 nan 0.000 0.545 54 V N 0.402 120.074 119.914 -0.403 0.000 2.343 54 V HA -0.193 3.928 4.120 0.002 0.000 0.247 54 V C 3.024 178.884 176.094 -0.389 0.000 1.051 54 V CA 1.866 63.857 62.300 -0.515 0.000 1.036 54 V CB -0.353 30.828 31.823 -1.071 0.000 0.654 54 V HN 0.304 nan 8.190 nan 0.000 0.451 55 Q N -0.269 119.237 119.800 -0.490 0.000 2.050 55 Q HA -0.245 4.096 4.340 0.002 0.000 0.202 55 Q C 2.308 178.227 176.000 -0.135 0.000 0.980 55 Q CA 1.848 57.444 55.803 -0.345 0.000 0.840 55 Q CB -0.356 28.114 28.738 -0.447 0.000 0.898 55 Q HN 0.714 nan 8.270 nan 0.000 0.424 56 Q N 0.376 120.093 119.800 -0.140 0.000 2.084 56 Q HA -0.146 4.195 4.340 0.002 0.000 0.202 56 Q C 2.089 178.058 176.000 -0.051 0.000 0.978 56 Q CA 1.290 57.047 55.803 -0.075 0.000 0.844 56 Q CB -0.104 28.590 28.738 -0.075 0.000 0.898 56 Q HN 0.219 nan 8.270 nan 0.000 0.426 57 K N 0.242 120.603 120.400 -0.066 0.000 2.057 57 K HA -0.187 4.134 4.320 0.002 0.000 0.206 57 K C 1.843 178.423 176.600 -0.033 0.000 1.050 57 K CA 1.017 57.270 56.287 -0.056 0.000 0.935 57 K CB -0.206 32.253 32.500 -0.069 0.000 0.715 57 K HN 0.362 nan 8.250 nan 0.000 0.439 58 W N 2.512 123.716 121.300 -0.161 0.000 2.333 58 W HA -0.248 4.413 4.660 0.002 0.000 0.316 58 W C 1.127 177.580 176.519 -0.111 0.000 1.215 58 W CA 1.945 59.209 57.345 -0.136 0.000 1.278 58 W CB -0.393 28.972 29.460 -0.159 0.000 1.154 58 W HN 0.196 nan 8.180 nan 0.000 0.486 59 D N 0.281 120.754 120.400 0.121 0.000 2.104 59 D HA -0.169 4.472 4.640 0.002 0.000 0.194 59 D C 2.334 178.595 176.300 -0.065 0.000 0.994 59 D CA 2.331 56.359 54.000 0.046 0.000 0.830 59 D CB -0.942 39.880 40.800 0.036 0.000 0.959 59 D HN 0.156 nan 8.370 nan 0.000 0.452 60 A N 0.254 123.030 122.820 -0.073 0.000 1.902 60 A HA -0.162 4.159 4.320 0.002 0.000 0.217 60 A C 2.372 179.875 177.584 -0.134 0.000 1.181 60 A CA 2.263 54.248 52.037 -0.087 0.000 0.623 60 A CB -0.917 18.041 19.000 -0.070 0.000 0.818 60 A HN 0.254 nan 8.150 nan 0.000 0.443 61 T N 0.263 114.700 114.554 -0.196 0.000 2.777 61 T HA 0.041 4.392 4.350 0.002 0.000 0.266 61 T C 2.202 176.715 174.700 -0.311 0.000 1.040 61 T CA 1.442 63.391 62.100 -0.252 0.000 1.141 61 T CB -0.403 68.276 68.868 -0.315 0.000 0.868 61 T HN 0.580 nan 8.240 nan 0.000 0.444 62 A N 1.492 124.066 122.820 -0.410 0.000 1.873 62 A HA -0.095 4.226 4.320 0.002 0.000 0.215 62 A C 2.569 180.031 177.584 -0.204 0.000 1.186 62 A CA 1.940 53.751 52.037 -0.377 0.000 0.616 62 A CB -1.302 17.456 19.000 -0.404 0.000 0.823 62 A HN 0.444 nan 8.150 nan 0.000 0.442 63 T N -0.238 114.228 114.554 -0.147 0.000 2.684 63 T HA -0.176 4.175 4.350 0.002 0.000 0.267 63 T C 1.942 176.596 174.700 -0.076 0.000 1.036 63 T CA 1.887 63.935 62.100 -0.086 0.000 1.148 63 T CB -0.250 68.583 68.868 -0.059 0.000 0.863 63 T HN 0.626 nan 8.240 nan 0.000 0.436 64 E N 0.875 121.021 120.200 -0.091 0.000 2.106 64 E HA -0.058 4.293 4.350 0.002 0.000 0.192 64 E C 1.971 178.525 176.600 -0.076 0.000 0.984 64 E CA 0.635 56.990 56.400 -0.074 0.000 0.806 64 E CB -0.581 29.074 29.700 -0.076 0.000 0.750 64 E HN 0.343 nan 8.360 nan 0.000 0.458 65 L N 0.809 121.968 121.223 -0.106 0.000 2.056 65 L HA -0.101 4.241 4.340 0.002 0.000 0.207 65 L C 1.679 178.513 176.870 -0.061 0.000 1.078 65 L CA 1.815 56.598 54.840 -0.095 0.000 0.749 65 L CB -0.852 41.125 42.059 -0.136 0.000 0.901 65 L HN 0.105 nan 8.230 nan 0.000 0.433 66 N N 0.221 118.886 118.700 -0.059 0.000 2.084 66 N HA -0.176 4.565 4.740 0.002 0.000 0.190 66 N C 1.598 177.113 175.510 0.008 0.000 1.030 66 N CA 1.491 54.538 53.050 -0.006 0.000 0.849 66 N CB -0.583 37.914 38.487 0.016 0.000 1.012 66 N HN 0.432 nan 8.380 nan 0.000 0.423 67 N N 1.220 119.916 118.700 -0.008 0.000 2.120 67 N HA -0.080 4.661 4.740 0.002 0.000 0.188 67 N C 1.653 177.158 175.510 -0.009 0.000 1.024 67 N CA 1.162 54.209 53.050 -0.005 0.000 0.852 67 N CB -0.421 38.059 38.487 -0.012 0.000 1.003 67 N HN 0.239 nan 8.380 nan 0.000 0.424 68 A N 0.861 123.669 122.820 -0.019 0.000 1.902 68 A HA -0.075 4.246 4.320 0.002 0.000 0.217 68 A C 2.208 179.784 177.584 -0.013 0.000 1.181 68 A CA 0.911 52.937 52.037 -0.020 0.000 0.623 68 A CB -0.617 18.366 19.000 -0.029 0.000 0.818 68 A HN 0.199 nan 8.150 nan 0.000 0.443 69 L N -0.121 121.096 121.223 -0.011 0.000 2.056 69 L HA -0.142 4.199 4.340 0.002 0.000 0.207 69 L C 2.486 179.357 176.870 0.003 0.000 1.078 69 L CA 2.086 56.924 54.840 -0.004 0.000 0.749 69 L CB -0.931 41.128 42.059 -0.000 0.000 0.901 69 L HN 0.503 nan 8.230 nan 0.000 0.433 70 Q N -0.803 119.002 119.800 0.008 0.000 2.077 70 Q HA -0.287 4.054 4.340 0.002 0.000 0.206 70 Q C 2.065 178.066 176.000 0.002 0.000 0.989 70 Q CA 2.028 57.836 55.803 0.008 0.000 0.853 70 Q CB -0.368 28.378 28.738 0.013 0.000 0.907 70 Q HN 0.576 nan 8.270 nan 0.000 0.418 71 N N 0.296 118.996 118.700 -0.001 0.000 2.104 71 N HA -0.185 4.556 4.740 0.002 0.000 0.190 71 N C 1.523 177.031 175.510 -0.004 0.000 1.024 71 N CA 0.803 53.851 53.050 -0.003 0.000 0.853 71 N CB -0.131 38.353 38.487 -0.005 0.000 1.008 71 N HN 0.155 nan 8.380 nan 0.000 0.424 72 L N 0.322 121.542 121.223 -0.005 0.000 2.027 72 L HA 0.166 4.507 4.340 0.002 0.000 0.206 72 L C 2.096 178.962 176.870 -0.005 0.000 1.074 72 L CA 1.936 56.772 54.840 -0.006 0.000 0.745 72 L CB -1.308 40.746 42.059 -0.008 0.000 0.898 72 L HN 0.213 nan 8.230 nan 0.000 0.433 73 A N -0.138 122.679 122.820 -0.004 0.000 1.902 73 A HA -0.245 4.077 4.320 0.002 0.000 0.217 73 A C 2.559 180.140 177.584 -0.004 0.000 1.181 73 A CA 1.790 53.824 52.037 -0.005 0.000 0.623 73 A CB -0.671 18.326 19.000 -0.004 0.000 0.818 73 A HN 0.536 nan 8.150 nan 0.000 0.443 74 R N -0.800 119.699 120.500 -0.002 0.000 2.081 74 R HA -0.120 4.221 4.340 0.002 0.000 0.235 74 R C 2.054 178.355 176.300 0.001 0.000 1.131 74 R CA 2.112 58.213 56.100 0.000 0.000 0.960 74 R CB -0.655 29.645 30.300 0.001 0.000 0.856 74 R HN 0.449 nan 8.270 nan 0.000 0.436 75 T N 1.044 115.599 114.554 0.000 0.000 2.821 75 T HA -0.052 4.299 4.350 0.002 0.000 0.267 75 T C 1.812 176.513 174.700 0.002 0.000 1.046 75 T CA 1.382 63.483 62.100 0.001 0.000 1.139 75 T CB -0.064 68.804 68.868 -0.001 0.000 0.871 75 T HN 0.207 nan 8.240 nan 0.000 0.454 76 I N 0.830 121.399 120.570 -0.002 0.000 2.353 76 I HA -0.120 4.051 4.170 0.002 0.000 0.248 76 I C 2.625 178.741 176.117 -0.002 0.000 1.119 76 I CA 0.778 62.075 61.300 -0.004 0.000 1.417 76 I CB -0.231 37.763 38.000 -0.011 0.000 1.078 76 I HN 0.177 nan 8.210 nan 0.000 0.421 77 S N 0.304 116.003 115.700 -0.001 0.000 2.368 77 S HA -0.151 4.320 4.470 0.002 0.000 0.225 77 S C 1.882 176.494 174.600 0.019 0.000 1.030 77 S CA 1.110 59.313 58.200 0.004 0.000 0.999 77 S CB -0.161 63.041 63.200 0.003 0.000 0.844 77 S HN 0.396 nan 8.310 nan 0.000 0.459 78 E N 1.588 121.799 120.200 0.017 0.000 2.047 78 E HA -0.052 4.299 4.350 0.002 0.000 0.191 78 E C 2.400 179.017 176.600 0.029 0.000 0.987 78 E CA 1.106 57.519 56.400 0.022 0.000 0.799 78 E CB -0.540 29.169 29.700 0.015 0.000 0.752 78 E HN 0.485 nan 8.360 nan 0.000 0.449 79 A N 1.347 124.181 122.820 0.024 0.000 1.940 79 A HA -0.100 4.221 4.320 0.002 0.000 0.219 79 A C 2.433 180.046 177.584 0.049 0.000 1.176 79 A CA 1.969 54.023 52.037 0.029 0.000 0.631 79 A CB -1.033 17.978 19.000 0.019 0.000 0.814 79 A HN 0.331 nan 8.150 nan 0.000 0.446 80 G N -0.828 108.003 108.800 0.052 0.000 2.464 80 G HA2 -0.198 3.763 3.960 0.002 0.000 0.214 80 G HA3 -0.198 3.763 3.960 0.002 0.000 0.214 80 G C 1.533 176.536 174.900 0.172 0.000 1.218 80 G CA 0.912 46.066 45.100 0.090 0.000 0.794 80 G HN 0.518 nan 8.290 nan 0.000 0.542 81 Q N 0.765 120.646 119.800 0.135 0.000 2.061 81 Q HA -0.134 4.207 4.340 0.002 0.000 0.204 81 Q C 2.984 179.032 176.000 0.080 0.000 0.984 81 Q CA 1.448 57.329 55.803 0.130 0.000 0.846 81 Q CB -0.926 27.864 28.738 0.087 0.000 0.902 81 Q HN 0.412 nan 8.270 nan 0.000 0.421 82 A N 1.837 124.692 122.820 0.058 0.000 1.882 82 A HA -0.293 4.028 4.320 0.002 0.000 0.220 82 A C 2.237 179.844 177.584 0.038 0.000 1.253 82 A CA 2.301 54.361 52.037 0.037 0.000 0.664 82 A CB -0.952 18.066 19.000 0.031 0.000 0.838 82 A HN 0.369 nan 8.150 nan 0.000 0.460 83 M N -0.802 118.835 119.600 0.062 0.000 2.108 83 M HA -0.176 4.305 4.480 0.002 0.000 0.257 83 M C 1.509 177.822 176.300 0.021 0.000 1.071 83 M CA 1.254 56.589 55.300 0.059 0.000 1.093 83 M CB -0.665 32.000 32.600 0.109 0.000 1.345 83 M HN 0.563 nan 8.290 nan 0.000 0.403 84 A N 0.000 122.827 122.820 0.012 0.000 2.254 84 A HA 0.000 4.321 4.320 0.002 0.000 0.244 84 A CA 0.000 51.920 52.037 -0.196 0.000 0.836 84 A CB 0.000 18.751 19.000 -0.414 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486