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 3b6g_1_F DATA FIRST_RESID 16 DATA SEQUENCE KRHRKVLRDN IQGITKPAIR RLARRGGVKR ISGLIYEETR GVLKVFLENV DATA SEQUENCE IRDAVTYTEH AKRKTVTAMD VVYALKRQGR TLYGFGG 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.624 176.600 0.040 0.000 0.988 16 K CA 0.000 56.303 56.287 0.027 0.000 0.838 16 K CB 0.000 32.510 32.500 0.017 0.000 1.064 17 R N 0.376 120.905 120.500 0.048 0.000 2.637 17 R HA 0.279 4.619 4.340 0.000 0.000 0.269 17 R C 0.624 176.999 176.300 0.125 0.000 1.089 17 R CA 0.184 56.325 56.100 0.069 0.000 1.177 17 R CB 0.388 30.716 30.300 0.045 0.000 1.091 17 R HN 0.230 nan 8.270 nan 0.000 0.540 18 H N 0.995 120.067 119.070 0.002 0.000 5.160 18 H HA 0.384 4.940 4.556 0.000 0.000 0.101 18 H C -0.524 174.806 175.328 0.002 0.000 1.326 18 H CA -0.329 55.720 56.048 0.002 0.000 0.614 18 H CB 0.847 30.610 29.762 0.002 0.000 1.662 18 H HN 0.340 nan 8.280 nan 0.000 0.195 19 R N 1.699 122.088 120.500 -0.185 0.000 2.288 19 R HA -0.114 4.226 4.340 0.000 0.000 0.345 19 R C -0.549 175.613 176.300 -0.230 0.000 1.094 19 R CA 0.322 56.329 56.100 -0.156 0.000 0.897 19 R CB -0.904 29.370 30.300 -0.044 0.000 2.636 19 R HN 0.452 nan 8.270 nan 0.000 0.491 20 K N 1.780 122.019 120.400 -0.269 0.000 2.168 20 K HA 0.423 4.743 4.320 0.000 0.000 0.239 20 K C 0.228 176.771 176.600 -0.094 0.000 0.999 20 K CA -0.662 55.513 56.287 -0.187 0.000 0.900 20 K CB 1.392 33.772 32.500 -0.200 0.000 1.111 20 K HN 0.159 nan 8.250 nan 0.000 0.452 21 V N 2.718 122.593 119.914 -0.064 0.000 2.694 21 V HA -0.025 4.096 4.120 0.000 0.000 0.306 21 V C 0.228 176.305 176.094 -0.027 0.000 1.054 21 V CA 0.283 62.561 62.300 -0.038 0.000 1.161 21 V CB 0.052 31.858 31.823 -0.027 0.000 0.916 21 V HN 0.544 nan 8.190 nan 0.000 0.490 22 L N 7.108 128.320 121.223 -0.018 0.000 2.337 22 L HA 0.547 4.888 4.340 0.000 0.000 0.269 22 L C 0.237 177.104 176.870 -0.004 0.000 1.018 22 L CA -0.140 54.695 54.840 -0.008 0.000 0.876 22 L CB 0.480 42.536 42.059 -0.005 0.000 1.236 22 L HN 0.747 nan 8.230 nan 0.000 0.436 23 R N 1.189 121.688 120.500 -0.002 0.000 2.795 23 R HA 0.423 4.763 4.340 0.000 0.000 0.275 23 R C -0.774 175.528 176.300 0.003 0.000 0.981 23 R CA -0.956 55.145 56.100 0.000 0.000 0.917 23 R CB 1.523 31.822 30.300 -0.001 0.000 1.202 23 R HN 0.347 nan 8.270 nan 0.000 0.469 24 D N 1.138 121.541 120.400 0.006 0.000 2.735 24 D HA -0.153 4.487 4.640 0.000 0.000 0.235 24 D C -0.547 175.758 176.300 0.008 0.000 1.175 24 D CA 0.585 54.589 54.000 0.007 0.000 0.683 24 D CB -0.415 40.388 40.800 0.006 0.000 1.008 24 D HN 0.727 nan 8.370 nan 0.000 0.416 25 N N 0.317 119.023 118.700 0.010 0.000 2.280 25 N HA 0.011 4.751 4.740 0.000 0.000 0.192 25 N C 1.875 177.394 175.510 0.014 0.000 1.109 25 N CA -0.291 52.766 53.050 0.011 0.000 0.855 25 N CB 0.450 38.944 38.487 0.012 0.000 0.974 25 N HN 0.379 nan 8.380 nan 0.000 0.482 26 I N 1.475 122.055 120.570 0.017 0.000 2.700 26 I HA -0.197 3.973 4.170 0.000 0.000 0.261 26 I C 1.979 178.108 176.117 0.019 0.000 1.219 26 I CA 0.985 62.298 61.300 0.021 0.000 1.463 26 I CB 0.219 38.233 38.000 0.024 0.000 1.092 26 I HN -0.039 nan 8.210 nan 0.000 0.452 27 Q N -0.084 119.724 119.800 0.013 0.000 2.311 27 Q HA 0.054 4.394 4.340 0.000 0.000 0.203 27 Q C 2.222 178.225 176.000 0.006 0.000 0.954 27 Q CA 1.111 56.919 55.803 0.008 0.000 0.885 27 Q CB -0.729 28.012 28.738 0.003 0.000 0.963 27 Q HN 0.546 nan 8.270 nan 0.000 0.471 28 G N 0.458 109.263 108.800 0.008 0.000 2.527 28 G HA2 -0.126 3.834 3.960 0.000 0.000 0.219 28 G HA3 -0.126 3.834 3.960 0.000 0.000 0.219 28 G C 0.590 175.495 174.900 0.009 0.000 1.117 28 G CA 0.089 45.193 45.100 0.007 0.000 0.759 28 G HN 0.181 nan 8.290 nan 0.000 0.556 29 I N 2.856 123.434 120.570 0.014 0.000 2.269 29 I HA 0.200 4.370 4.170 0.000 0.000 0.293 29 I C 0.638 176.766 176.117 0.019 0.000 1.106 29 I CA -0.635 60.677 61.300 0.019 0.000 1.248 29 I CB -0.404 37.612 38.000 0.027 0.000 1.444 29 I HN -0.035 nan 8.210 nan 0.000 0.497 30 T N 1.840 116.399 114.554 0.009 0.000 2.902 30 T HA 0.306 4.656 4.350 0.000 0.000 0.283 30 T C 1.140 175.828 174.700 -0.020 0.000 1.009 30 T CA -0.821 61.271 62.100 -0.015 0.000 1.051 30 T CB 2.411 71.263 68.868 -0.026 0.000 0.999 30 T HN 0.564 nan 8.240 nan 0.000 0.474 31 K N 1.479 121.815 120.400 -0.108 0.000 2.059 31 K HA -0.135 4.185 4.320 0.000 0.000 0.212 31 K C -0.958 175.583 176.600 -0.098 0.000 1.050 31 K CA 1.834 57.962 56.287 -0.265 0.000 0.927 31 K CB -1.346 30.733 32.500 -0.702 0.000 0.714 31 K HN 0.440 nan 8.250 nan 0.000 0.447 32 P HA -0.172 nan 4.420 nan 0.000 0.214 32 P C 1.089 178.412 177.300 0.039 0.000 1.163 32 P CA 2.168 65.262 63.100 -0.009 0.000 0.889 32 P CB -0.152 31.534 31.700 -0.022 0.000 0.790 33 A N -0.429 122.409 122.820 0.029 0.000 1.877 33 A HA -0.174 4.146 4.320 0.000 0.000 0.216 33 A C 2.155 179.776 177.584 0.061 0.000 1.186 33 A CA 1.639 53.698 52.037 0.036 0.000 0.620 33 A CB -1.745 17.268 19.000 0.023 0.000 0.822 33 A HN 0.145 nan 8.150 nan 0.000 0.443 34 I N -0.995 119.634 120.570 0.098 0.000 2.657 34 I HA -0.259 3.911 4.170 0.000 0.000 0.261 34 I C 2.639 178.857 176.117 0.167 0.000 1.212 34 I CA 0.986 62.371 61.300 0.141 0.000 1.453 34 I CB -0.442 37.702 38.000 0.240 0.000 1.092 34 I HN 0.297 nan 8.210 nan 0.000 0.452 35 R N 1.113 121.733 120.500 0.201 0.000 2.055 35 R HA -0.056 4.284 4.340 0.000 0.000 0.228 35 R C 2.610 178.950 176.300 0.066 0.000 1.143 35 R CA 1.188 57.381 56.100 0.155 0.000 0.945 35 R CB -0.221 30.177 30.300 0.162 0.000 0.841 35 R HN 0.382 nan 8.270 nan 0.000 0.429 36 R N 1.011 121.541 120.500 0.049 0.000 2.096 36 R HA -0.160 4.181 4.340 0.000 0.000 0.240 36 R C 2.464 178.772 176.300 0.013 0.000 1.139 36 R CA 1.396 57.512 56.100 0.025 0.000 0.952 36 R CB -1.102 29.210 30.300 0.020 0.000 0.854 36 R HN 0.223 nan 8.270 nan 0.000 0.436 37 L N 1.097 122.326 121.223 0.011 0.000 2.010 37 L HA -0.257 4.083 4.340 0.000 0.000 0.219 37 L C 2.864 179.726 176.870 -0.014 0.000 1.077 37 L CA 1.818 56.655 54.840 -0.006 0.000 0.773 37 L CB -0.753 41.300 42.059 -0.010 0.000 0.892 37 L HN 0.317 nan 8.230 nan 0.000 0.436 38 A N -1.063 121.751 122.820 -0.011 0.000 2.014 38 A HA -0.118 4.203 4.320 0.000 0.000 0.218 38 A C 2.330 179.905 177.584 -0.014 0.000 1.163 38 A CA 0.838 52.861 52.037 -0.024 0.000 0.652 38 A CB -0.283 18.692 19.000 -0.041 0.000 0.808 38 A HN 0.220 nan 8.150 nan 0.000 0.449 39 R N -0.175 120.325 120.500 -0.000 0.000 2.092 39 R HA -0.129 4.211 4.340 0.000 0.000 0.226 39 R C 2.269 178.565 176.300 -0.006 0.000 1.140 39 R CA 1.667 57.767 56.100 0.000 0.000 0.910 39 R CB -1.085 29.220 30.300 0.008 0.000 0.822 39 R HN 0.642 nan 8.270 nan 0.000 0.433 40 R N 0.070 120.566 120.500 -0.006 0.000 2.196 40 R HA -0.207 4.133 4.340 0.000 0.000 0.259 40 R C 2.173 178.463 176.300 -0.016 0.000 1.154 40 R CA 2.192 58.286 56.100 -0.010 0.000 0.976 40 R CB -0.976 29.318 30.300 -0.010 0.000 0.888 40 R HN 0.467 nan 8.270 nan 0.000 0.453 41 G N -0.968 107.820 108.800 -0.020 0.000 2.562 41 G HA2 -0.221 3.739 3.960 0.000 0.000 0.223 41 G HA3 -0.221 3.739 3.960 0.000 0.000 0.223 41 G C 0.980 175.866 174.900 -0.023 0.000 1.102 41 G CA 1.303 46.387 45.100 -0.026 0.000 0.742 41 G HN 0.784 nan 8.290 nan 0.000 0.587 42 G N -2.154 106.635 108.800 -0.018 0.000 2.270 42 G HA2 -0.010 3.950 3.960 0.000 0.000 0.224 42 G HA3 -0.010 3.950 3.960 0.000 0.000 0.224 42 G C -0.216 174.673 174.900 -0.017 0.000 1.079 42 G CA -0.060 45.030 45.100 -0.016 0.000 0.807 42 G HN 0.894 nan 8.290 nan 0.000 0.492 43 V N -0.264 119.639 119.914 -0.018 0.000 2.628 43 V HA 0.666 4.786 4.120 0.000 0.000 0.306 43 V C 1.138 177.222 176.094 -0.016 0.000 1.045 43 V CA 0.142 62.429 62.300 -0.022 0.000 0.905 43 V CB 1.883 33.686 31.823 -0.033 0.000 0.997 43 V HN 0.396 nan 8.190 nan 0.000 0.436 44 K N 2.954 123.344 120.400 -0.017 0.000 2.267 44 K HA 0.341 4.661 4.320 0.000 0.000 0.213 44 K C 0.854 177.449 176.600 -0.008 0.000 1.060 44 K CA -0.017 56.264 56.287 -0.010 0.000 0.935 44 K CB 0.407 32.902 32.500 -0.009 0.000 1.096 44 K HN 0.479 nan 8.250 nan 0.000 0.468 45 R N 1.445 121.936 120.500 -0.015 0.000 2.320 45 R HA 0.358 4.698 4.340 0.000 0.000 0.319 45 R C -1.263 175.017 176.300 -0.032 0.000 0.969 45 R CA -0.258 55.835 56.100 -0.013 0.000 0.857 45 R CB 0.807 31.101 30.300 -0.010 0.000 1.160 45 R HN 0.155 nan 8.270 nan 0.000 0.491 46 I N 3.366 123.917 120.570 -0.032 0.000 2.281 46 I HA 0.088 4.258 4.170 0.000 0.000 0.293 46 I C 0.684 176.751 176.117 -0.082 0.000 1.085 46 I CA -0.179 61.059 61.300 -0.102 0.000 1.257 46 I CB 1.274 39.178 38.000 -0.160 0.000 1.430 46 I HN 0.581 nan 8.210 nan 0.000 0.489 47 S N 4.403 120.049 115.700 -0.091 0.000 2.542 47 S HA -0.051 4.419 4.470 0.000 0.000 0.287 47 S C 1.666 176.233 174.600 -0.055 0.000 1.315 47 S CA 0.470 58.635 58.200 -0.059 0.000 1.037 47 S CB 0.848 64.009 63.200 -0.065 0.000 0.822 47 S HN 0.837 nan 8.310 nan 0.000 0.513 48 G N 2.875 111.696 108.800 0.035 0.000 2.448 48 G HA2 -0.075 3.885 3.960 0.000 0.000 0.219 48 G HA3 -0.075 3.885 3.960 0.000 0.000 0.219 48 G C 1.286 176.267 174.900 0.135 0.000 1.127 48 G CA 0.783 45.962 45.100 0.132 0.000 0.766 48 G HN 0.668 nan 8.290 nan 0.000 0.552 49 L N 0.186 121.422 121.223 0.022 0.000 2.102 49 L HA 0.048 4.388 4.340 0.000 0.000 0.202 49 L C 2.727 179.575 176.870 -0.036 0.000 1.076 49 L CA 0.119 54.968 54.840 0.016 0.000 0.761 49 L CB -0.355 41.702 42.059 -0.002 0.000 0.921 49 L HN 0.055 nan 8.230 nan 0.000 0.444 50 I N 0.182 120.661 120.570 -0.151 0.000 2.188 50 I HA -0.444 3.726 4.170 0.000 0.000 0.246 50 I C 2.531 178.540 176.117 -0.181 0.000 1.033 50 I CA 2.173 63.341 61.300 -0.220 0.000 1.307 50 I CB -1.499 36.285 38.000 -0.360 0.000 1.005 50 I HN 0.285 nan 8.210 nan 0.000 0.421 51 Y N 0.515 120.812 120.300 -0.006 0.000 2.114 51 Y HA -0.288 4.262 4.550 0.000 0.000 0.282 51 Y C 2.760 178.658 175.900 -0.004 0.000 1.165 51 Y CA 1.746 59.842 58.100 -0.005 0.000 1.148 51 Y CB -0.436 38.022 38.460 -0.004 0.000 0.972 51 Y HN 0.174 nan 8.280 nan 0.000 0.504 52 E N 0.467 120.754 120.200 0.145 0.000 2.076 52 E HA -0.159 4.191 4.350 0.000 0.000 0.190 52 E C 1.970 178.596 176.600 0.043 0.000 0.979 52 E CA 1.137 57.586 56.400 0.082 0.000 0.807 52 E CB -0.132 29.608 29.700 0.065 0.000 0.761 52 E HN 0.377 nan 8.360 nan 0.000 0.454 53 E N -0.529 119.682 120.200 0.018 0.000 2.085 53 E HA -0.144 4.206 4.350 0.000 0.000 0.194 53 E C 1.944 178.545 176.600 0.001 0.000 0.994 53 E CA 1.846 58.247 56.400 0.002 0.000 0.801 53 E CB -0.592 29.098 29.700 -0.017 0.000 0.743 53 E HN 0.188 nan 8.360 nan 0.000 0.453 54 T N -0.048 114.503 114.554 -0.006 0.000 2.701 54 T HA -0.098 4.253 4.350 0.000 0.000 0.263 54 T C 1.725 176.433 174.700 0.013 0.000 1.040 54 T CA 1.394 63.489 62.100 -0.008 0.000 1.147 54 T CB -0.142 68.713 68.868 -0.022 0.000 0.865 54 T HN 0.175 nan 8.240 nan 0.000 0.426 55 R N 0.188 120.708 120.500 0.034 0.000 2.113 55 R HA -0.134 4.206 4.340 0.000 0.000 0.244 55 R C 2.683 179.003 176.300 0.033 0.000 1.142 55 R CA 1.652 57.774 56.100 0.037 0.000 0.953 55 R CB -1.005 29.323 30.300 0.046 0.000 0.860 55 R HN 0.458 nan 8.270 nan 0.000 0.438 56 G N 0.563 109.382 108.800 0.031 0.000 2.446 56 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 56 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 56 G C 1.486 176.409 174.900 0.037 0.000 1.168 56 G CA 0.752 45.871 45.100 0.032 0.000 0.771 56 G HN 0.187 nan 8.290 nan 0.000 0.551 57 V N 0.425 120.355 119.914 0.027 0.000 2.453 57 V HA -0.172 3.948 4.120 0.000 0.000 0.252 57 V C 2.725 178.846 176.094 0.046 0.000 1.068 57 V CA 1.946 64.263 62.300 0.028 0.000 1.070 57 V CB -0.200 31.623 31.823 -0.000 0.000 0.664 57 V HN 0.387 nan 8.190 nan 0.000 0.461 58 L N 0.052 121.298 121.223 0.038 0.000 2.068 58 L HA -0.042 4.298 4.340 0.000 0.000 0.204 58 L C 2.354 179.291 176.870 0.112 0.000 1.076 58 L CA 2.353 57.227 54.840 0.056 0.000 0.753 58 L CB -0.814 41.260 42.059 0.026 0.000 0.910 58 L HN 0.284 nan 8.230 nan 0.000 0.439 59 K N -0.502 119.946 120.400 0.079 0.000 2.001 59 K HA -0.235 4.086 4.320 0.000 0.000 0.223 59 K C 1.870 178.525 176.600 0.091 0.000 1.055 59 K CA 3.002 59.333 56.287 0.074 0.000 0.965 59 K CB -0.747 31.782 32.500 0.049 0.000 0.730 59 K HN 0.197 nan 8.250 nan 0.000 0.449 60 V N 0.760 120.726 119.914 0.088 0.000 2.252 60 V HA -0.315 3.805 4.120 0.000 0.000 0.255 60 V C 2.191 178.359 176.094 0.123 0.000 1.071 60 V CA 2.406 64.758 62.300 0.087 0.000 1.050 60 V CB -0.720 31.155 31.823 0.086 0.000 0.654 60 V HN 0.408 nan 8.190 nan 0.000 0.448 61 F N -0.166 119.790 119.950 0.009 0.000 2.026 61 F HA -0.208 4.319 4.527 0.000 0.000 0.296 61 F C 2.106 177.912 175.800 0.010 0.000 1.133 61 F CA 1.963 59.968 58.000 0.010 0.000 1.188 61 F CB -0.443 38.562 39.000 0.008 0.000 0.968 61 F HN -0.002 nan 8.300 nan 0.000 0.476 62 L N 0.126 121.488 121.223 0.232 0.000 1.933 62 L HA -0.318 4.022 4.340 0.000 0.000 0.220 62 L C 2.396 179.273 176.870 0.012 0.000 1.078 62 L CA 2.053 56.952 54.840 0.098 0.000 0.773 62 L CB -1.117 41.006 42.059 0.106 0.000 0.890 62 L HN 0.161 nan 8.230 nan 0.000 0.434 63 E N -0.219 119.998 120.200 0.029 0.000 2.276 63 E HA -0.356 3.994 4.350 0.000 0.000 0.226 63 E C 1.851 178.434 176.600 -0.028 0.000 1.090 63 E CA 2.334 58.738 56.400 0.006 0.000 0.930 63 E CB -0.227 29.484 29.700 0.018 0.000 0.791 63 E HN 0.457 nan 8.360 nan 0.000 0.467 64 N N -0.492 118.168 118.700 -0.066 0.000 2.092 64 N HA -0.102 4.638 4.740 0.000 0.000 0.189 64 N C 1.776 177.202 175.510 -0.140 0.000 1.040 64 N CA 1.084 54.067 53.050 -0.112 0.000 0.845 64 N CB -0.347 38.050 38.487 -0.150 0.000 1.017 64 N HN -0.043 nan 8.380 nan 0.000 0.426 65 V N 1.432 121.202 119.914 -0.241 0.000 2.688 65 V HA -0.152 3.968 4.120 0.000 0.000 0.256 65 V C 1.879 177.931 176.094 -0.070 0.000 1.084 65 V CA 1.139 63.325 62.300 -0.189 0.000 1.103 65 V CB -0.558 31.110 31.823 -0.259 0.000 0.688 65 V HN 0.317 nan 8.190 nan 0.000 0.480 66 I N -0.374 120.166 120.570 -0.049 0.000 2.494 66 I HA -0.049 4.121 4.170 0.000 0.000 0.250 66 I C 2.355 178.479 176.117 0.011 0.000 1.112 66 I CA 0.766 62.062 61.300 -0.008 0.000 1.438 66 I CB -0.426 37.572 38.000 -0.003 0.000 1.111 66 I HN 0.192 nan 8.210 nan 0.000 0.431 67 R N 1.179 121.678 120.500 -0.001 0.000 2.346 67 R HA -0.097 4.243 4.340 0.000 0.000 0.208 67 R C 0.292 176.597 176.300 0.008 0.000 1.052 67 R CA 0.802 56.903 56.100 0.002 0.000 1.116 67 R CB -0.057 30.238 30.300 -0.008 0.000 1.003 67 R HN 0.313 nan 8.270 nan 0.000 0.482 68 D N -0.548 119.873 120.400 0.036 0.000 2.766 68 D HA 0.168 4.808 4.640 0.000 0.000 0.284 68 D C 1.598 178.040 176.300 0.236 0.000 1.050 68 D CA 0.986 55.043 54.000 0.095 0.000 0.945 68 D CB -0.098 40.767 40.800 0.109 0.000 1.272 68 D HN 0.157 nan 8.370 nan 0.000 0.482 69 A N 0.773 123.694 122.820 0.169 0.000 1.940 69 A HA -0.215 4.105 4.320 0.000 0.000 0.221 69 A C 2.302 180.000 177.584 0.190 0.000 1.190 69 A CA 1.807 53.942 52.037 0.164 0.000 0.647 69 A CB -0.889 18.147 19.000 0.060 0.000 0.821 69 A HN 0.183 nan 8.150 nan 0.000 0.457 70 V N -0.940 119.047 119.914 0.122 0.000 2.302 70 V HA -0.169 3.951 4.120 0.000 0.000 0.243 70 V C 2.682 178.833 176.094 0.095 0.000 1.036 70 V CA 2.367 64.724 62.300 0.095 0.000 1.020 70 V CB -0.978 30.875 31.823 0.051 0.000 0.657 70 V HN 0.624 nan 8.190 nan 0.000 0.453 71 T N -0.535 114.045 114.554 0.043 0.000 2.751 71 T HA -0.295 4.055 4.350 0.000 0.000 0.268 71 T C 1.551 176.206 174.700 -0.076 0.000 1.045 71 T CA 2.351 64.427 62.100 -0.041 0.000 1.142 71 T CB -0.437 68.356 68.868 -0.124 0.000 0.851 71 T HN 0.520 nan 8.240 nan 0.000 0.474 72 Y N 1.154 121.461 120.300 0.012 0.000 2.084 72 Y HA -0.161 4.389 4.550 0.000 0.000 0.279 72 Y C 3.134 179.077 175.900 0.073 0.000 1.119 72 Y CA 1.514 59.622 58.100 0.013 0.000 1.101 72 Y CB -1.034 37.444 38.460 0.031 0.000 0.989 72 Y HN 0.076 nan 8.280 nan 0.000 0.484 73 T N -0.059 114.639 114.554 0.240 0.000 2.624 73 T HA -0.256 4.094 4.350 0.000 0.000 0.268 73 T C 1.611 176.387 174.700 0.127 0.000 1.041 73 T CA 1.773 63.967 62.100 0.156 0.000 1.159 73 T CB -0.427 68.507 68.868 0.110 0.000 0.863 73 T HN 0.362 nan 8.240 nan 0.000 0.434 74 E N -0.647 119.615 120.200 0.104 0.000 2.401 74 E HA -0.243 4.107 4.350 0.000 0.000 0.204 74 E C 1.619 178.272 176.600 0.088 0.000 1.036 74 E CA 1.198 57.644 56.400 0.076 0.000 0.856 74 E CB -0.063 29.670 29.700 0.055 0.000 0.770 74 E HN 0.639 nan 8.360 nan 0.000 0.527 75 H N -0.713 118.365 119.070 0.014 0.000 2.320 75 H HA 0.260 4.816 4.556 -0.000 0.000 0.318 75 H C 1.137 176.469 175.328 0.007 0.000 1.098 75 H CA 0.898 56.944 56.048 -0.003 0.000 1.569 75 H CB -0.108 29.641 29.762 -0.022 0.000 1.506 75 H HN 0.002 nan 8.280 nan 0.000 0.632 76 A N 1.152 124.036 122.820 0.106 0.000 2.088 76 A HA 0.044 4.365 4.320 0.000 0.000 0.218 76 A C -0.208 177.377 177.584 0.001 0.000 1.420 76 A CA 0.510 52.562 52.037 0.025 0.000 1.371 76 A CB -1.558 17.507 19.000 0.108 0.000 0.788 76 A HN 0.668 nan 8.150 nan 0.000 0.575 77 K N -0.443 119.940 120.400 -0.029 0.000 3.689 77 K HA -0.207 4.113 4.320 0.000 0.000 0.276 77 K C -0.150 176.456 176.600 0.009 0.000 0.932 77 K CA 1.081 57.357 56.287 -0.018 0.000 0.758 77 K CB -1.332 31.148 32.500 -0.034 0.000 1.500 77 K HN 0.736 nan 8.250 nan 0.000 0.448 78 R N 0.635 121.152 120.500 0.029 0.000 2.919 78 R HA 0.400 4.740 4.340 0.000 0.000 0.260 78 R C 0.274 176.592 176.300 0.031 0.000 1.067 78 R CA -1.058 55.062 56.100 0.033 0.000 1.003 78 R CB 1.117 31.446 30.300 0.048 0.000 1.192 78 R HN 0.127 nan 8.270 nan 0.000 0.488 79 K N 0.130 120.547 120.400 0.027 0.000 2.564 79 K HA 0.225 4.545 4.320 0.000 0.000 0.205 79 K C -0.955 175.661 176.600 0.026 0.000 1.053 79 K CA 0.194 56.496 56.287 0.024 0.000 1.072 79 K CB 1.203 33.713 32.500 0.018 0.000 0.822 79 K HN 0.396 nan 8.250 nan 0.000 0.497 80 T N 0.219 114.792 114.554 0.032 0.000 2.952 80 T HA 0.269 4.620 4.350 0.000 0.000 0.305 80 T C -0.976 173.746 174.700 0.038 0.000 1.064 80 T CA -0.583 61.534 62.100 0.030 0.000 1.008 80 T CB 2.109 70.992 68.868 0.024 0.000 1.078 80 T HN -0.222 nan 8.240 nan 0.000 0.459 81 V N 3.865 123.798 119.914 0.032 0.000 2.406 81 V HA 0.548 4.668 4.120 0.000 0.000 0.272 81 V C 0.975 177.080 176.094 0.018 0.000 1.043 81 V CA -0.723 61.598 62.300 0.034 0.000 0.915 81 V CB 0.805 32.645 31.823 0.029 0.000 0.988 81 V HN 1.079 nan 8.190 nan 0.000 0.466 82 T N 1.956 116.524 114.554 0.023 0.000 2.936 82 T HA 0.680 5.030 4.350 0.000 0.000 0.282 82 T C 1.341 176.030 174.700 -0.018 0.000 1.003 82 T CA 0.011 62.117 62.100 0.011 0.000 1.005 82 T CB 1.847 70.734 68.868 0.031 0.000 1.097 82 T HN 0.734 nan 8.240 nan 0.000 0.532 83 A N 1.676 124.482 122.820 -0.024 0.000 1.863 83 A HA -0.137 4.183 4.320 0.000 0.000 0.218 83 A C 2.476 180.021 177.584 -0.066 0.000 1.233 83 A CA 2.312 54.323 52.037 -0.043 0.000 0.655 83 A CB -1.157 17.857 19.000 0.023 0.000 0.839 83 A HN 0.871 nan 8.150 nan 0.000 0.454 84 M N -0.516 119.052 119.600 -0.054 0.000 2.149 84 M HA -0.171 4.309 4.480 0.000 0.000 0.261 84 M C 1.675 177.868 176.300 -0.177 0.000 1.064 84 M CA 1.573 56.782 55.300 -0.152 0.000 1.102 84 M CB -1.591 31.005 32.600 -0.007 0.000 1.369 84 M HN 0.442 nan 8.290 nan 0.000 0.408 85 D N 0.406 120.799 120.400 -0.012 0.000 2.133 85 D HA -0.144 4.496 4.640 0.000 0.000 0.192 85 D C 2.120 178.380 176.300 -0.066 0.000 1.001 85 D CA 1.433 55.445 54.000 0.021 0.000 0.844 85 D CB -0.016 40.816 40.800 0.053 0.000 0.944 85 D HN 0.205 nan 8.370 nan 0.000 0.447 86 V N 0.947 120.807 119.914 -0.090 0.000 2.244 86 V HA -0.224 3.896 4.120 0.000 0.000 0.244 86 V C 2.776 178.779 176.094 -0.152 0.000 1.042 86 V CA 1.076 63.321 62.300 -0.092 0.000 1.006 86 V CB -0.755 31.011 31.823 -0.095 0.000 0.641 86 V HN 0.026 nan 8.190 nan 0.000 0.446 87 V N -0.429 119.343 119.914 -0.236 0.000 2.311 87 V HA -0.398 3.723 4.120 0.000 0.000 0.259 87 V C 2.186 178.058 176.094 -0.370 0.000 1.086 87 V CA 2.695 64.806 62.300 -0.315 0.000 1.078 87 V CB -1.024 30.520 31.823 -0.466 0.000 0.668 87 V HN 0.614 nan 8.190 nan 0.000 0.452 88 Y N -0.022 120.149 120.300 -0.214 0.000 2.263 88 Y HA -0.019 4.531 4.550 -0.000 0.000 0.292 88 Y C 2.442 178.256 175.900 -0.143 0.000 1.130 88 Y CA 0.941 58.868 58.100 -0.288 0.000 1.179 88 Y CB -0.542 37.470 38.460 -0.746 0.000 0.998 88 Y HN 0.220 nan 8.280 nan 0.000 0.532 89 A N -0.124 122.698 122.820 0.002 0.000 2.066 89 A HA -0.014 4.306 4.320 0.000 0.000 0.218 89 A C 1.960 179.553 177.584 0.015 0.000 1.157 89 A CA 0.856 52.947 52.037 0.090 0.000 0.670 89 A CB -0.709 18.342 19.000 0.084 0.000 0.804 89 A HN 0.405 nan 8.150 nan 0.000 0.453 90 L N -0.839 120.374 121.223 -0.018 0.000 1.972 90 L HA -0.085 4.255 4.340 0.000 0.000 0.209 90 L C 2.352 179.234 176.870 0.020 0.000 1.125 90 L CA 1.433 56.266 54.840 -0.011 0.000 0.784 90 L CB -0.696 41.364 42.059 0.002 0.000 0.902 90 L HN 0.455 nan 8.230 nan 0.000 0.444 91 K N 1.156 121.574 120.400 0.030 0.000 2.163 91 K HA -0.359 3.961 4.320 0.000 0.000 0.222 91 K C 1.942 178.582 176.600 0.067 0.000 0.990 91 K CA 3.062 59.383 56.287 0.057 0.000 0.959 91 K CB -0.467 32.072 32.500 0.065 0.000 0.882 91 K HN 0.376 nan 8.250 nan 0.000 0.472 92 R N 0.265 120.816 120.500 0.085 0.000 2.357 92 R HA -0.073 4.268 4.340 0.000 0.000 0.202 92 R C 1.451 177.786 176.300 0.059 0.000 1.047 92 R CA 1.713 57.870 56.100 0.095 0.000 1.034 92 R CB -0.044 30.348 30.300 0.153 0.000 0.875 92 R HN 0.515 nan 8.270 nan 0.000 0.473 93 Q N -0.381 119.442 119.800 0.038 0.000 2.214 93 Q HA 0.213 4.553 4.340 0.000 0.000 0.229 93 Q C 0.100 176.116 176.000 0.027 0.000 0.835 93 Q CA 0.278 56.089 55.803 0.014 0.000 0.953 93 Q CB 1.589 30.308 28.738 -0.033 0.000 1.131 93 Q HN 0.599 nan 8.270 nan 0.000 0.501 94 G N 1.963 110.788 108.800 0.041 0.000 2.164 94 G HA2 -0.175 3.785 3.960 0.000 0.000 0.212 94 G HA3 -0.175 3.785 3.960 0.000 0.000 0.212 94 G C 0.065 175.003 174.900 0.062 0.000 1.031 94 G CA -0.346 44.784 45.100 0.050 0.000 0.730 94 G HN 0.068 nan 8.290 nan 0.000 0.501 95 R N 0.521 121.060 120.500 0.066 0.000 2.690 95 R HA 0.196 4.536 4.340 0.000 0.000 0.419 95 R C 0.423 176.769 176.300 0.077 0.000 1.090 95 R CA 0.061 56.215 56.100 0.089 0.000 1.064 95 R CB -0.380 30.003 30.300 0.137 0.000 1.391 95 R HN 0.357 nan 8.270 nan 0.000 0.586 96 T N 2.159 116.755 114.554 0.071 0.000 2.871 96 T HA 0.083 4.433 4.350 0.000 0.000 0.296 96 T C 0.380 175.136 174.700 0.093 0.000 0.998 96 T CA 0.055 62.211 62.100 0.093 0.000 1.162 96 T CB 0.678 69.629 68.868 0.139 0.000 0.947 96 T HN 0.120 nan 8.240 nan 0.000 0.536 97 L N 4.524 125.821 121.223 0.124 0.000 2.307 97 L HA 0.547 4.887 4.340 0.000 0.000 0.284 97 L C -1.243 175.792 176.870 0.275 0.000 1.023 97 L CA -0.744 54.173 54.840 0.128 0.000 0.810 97 L CB 0.561 42.714 42.059 0.157 0.000 1.231 97 L HN 0.442 nan 8.230 nan 0.000 0.423 98 Y N 3.923 124.218 120.300 -0.008 0.000 2.376 98 Y HA 0.762 5.313 4.550 0.001 0.000 0.325 98 Y C 1.176 177.012 175.900 -0.106 0.000 1.199 98 Y CA -1.105 56.968 58.100 -0.046 0.000 1.206 98 Y CB 1.402 39.831 38.460 -0.053 0.000 1.229 98 Y HN 0.807 nan 8.280 nan 0.000 0.480 99 G N 0.271 109.069 108.800 -0.004 0.000 3.753 99 G HA2 -0.227 3.733 3.960 0.000 0.000 0.196 99 G HA3 -0.227 3.733 3.960 0.000 0.000 0.196 99 G C 0.656 175.319 174.900 -0.394 0.000 1.538 99 G CA -0.381 44.544 45.100 -0.292 0.000 1.040 99 G HN 0.435 nan 8.290 nan 0.000 0.427 100 F N 2.801 122.751 119.950 -0.000 0.000 2.802 100 F HA 0.437 4.964 4.527 0.000 0.000 0.300 100 F C 1.809 177.578 175.800 -0.052 0.000 1.168 100 F CA 1.573 59.558 58.000 -0.025 0.000 1.433 100 F CB 0.501 39.483 39.000 -0.029 0.000 1.115 100 F HN 0.861 nan 8.300 nan 0.000 0.582 101 G N -1.005 107.815 108.800 0.033 0.000 2.316 101 G HA2 0.369 4.329 3.960 0.000 0.000 0.349 101 G HA3 0.369 4.329 3.960 0.000 0.000 0.349 101 G C -0.055 174.801 174.900 -0.073 0.000 1.274 101 G CA -0.472 44.616 45.100 -0.020 0.000 1.018 101 G HN 0.776 nan 8.290 nan 0.000 0.486 102 G N 0.000 108.763 108.800 -0.062 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925