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 2vqg_1_F DATA FIRST_RESID 12 DATA SEQUENCE ELSPQYNWVA cGILEGGLKA AGVLEEGQYN RELAEAIAAK GEGFWTTQFP DATA SEQUENCE QIGDWNEDQA AALADRAQTc GLVKAD 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 12 E HA 0.000 nan 4.350 nan 0.000 0.000 12 E C 0.000 176.618 176.600 0.030 0.000 0.000 12 E CA 0.000 56.413 56.400 0.021 0.000 0.000 12 E CB 0.000 29.711 29.700 0.018 0.000 0.000 13 L N 2.023 123.267 121.223 0.034 0.000 2.499 13 L HA 0.136 4.475 4.340 -0.000 0.000 0.273 13 L C 0.279 177.180 176.870 0.052 0.000 1.195 13 L CA 0.151 55.020 54.840 0.049 0.000 0.882 13 L CB 0.749 42.839 42.059 0.051 0.000 1.133 13 L HN 0.038 nan 8.230 nan 0.000 0.483 14 S N 5.498 121.246 115.700 0.080 0.000 2.448 14 S HA 0.248 4.718 4.470 -0.000 0.000 0.279 14 S C -1.082 173.542 174.600 0.040 0.000 1.195 14 S CA -1.433 56.806 58.200 0.065 0.000 1.051 14 S CB 0.867 64.134 63.200 0.112 0.000 0.948 14 S HN 0.429 nan 8.310 nan 0.000 0.493 15 P HA -0.149 nan 4.420 nan 0.000 0.226 15 P C 0.973 178.205 177.300 -0.113 0.000 1.146 15 P CA 0.897 63.967 63.100 -0.051 0.000 0.773 15 P CB 0.110 31.773 31.700 -0.063 0.000 0.772 16 Q N -1.250 118.452 119.800 -0.165 0.000 2.197 16 Q HA -0.168 4.172 4.340 -0.000 0.000 0.207 16 Q C 0.667 176.353 176.000 -0.523 0.000 0.984 16 Q CA 1.337 56.908 55.803 -0.386 0.000 0.869 16 Q CB -0.335 28.081 28.738 -0.537 0.000 0.906 16 Q HN 0.447 nan 8.270 nan 0.000 0.426 17 Y N 0.096 120.386 120.300 -0.018 0.000 2.720 17 Y HA 0.131 4.680 4.550 -0.000 0.000 0.268 17 Y C 0.011 175.917 175.900 0.009 0.000 1.142 17 Y CA -1.153 56.945 58.100 -0.003 0.000 1.193 17 Y CB -0.116 38.349 38.460 0.007 0.000 1.176 17 Y HN 0.164 nan 8.280 nan 0.000 0.542 18 N N -0.670 118.067 118.700 0.062 0.000 2.347 18 N HA -0.082 4.658 4.740 -0.000 0.000 0.253 18 N C 1.183 176.716 175.510 0.037 0.000 1.274 18 N CA -0.535 52.545 53.050 0.050 0.000 0.941 18 N CB 0.122 38.581 38.487 -0.047 0.000 1.200 18 N HN 0.362 nan 8.380 nan 0.000 0.514 19 W N -0.389 120.930 121.300 0.032 0.000 2.392 19 W HA -0.065 4.595 4.660 -0.000 0.000 0.279 19 W C 0.476 177.005 176.519 0.016 0.000 1.225 19 W CA 0.334 57.694 57.345 0.026 0.000 1.233 19 W CB -1.259 28.213 29.460 0.019 0.000 1.122 19 W HN 0.208 nan 8.180 nan 0.000 0.561 20 V N 2.579 121.986 119.914 -0.846 0.000 2.283 20 V HA -0.246 3.874 4.120 -0.000 0.000 0.243 20 V C 3.100 179.002 176.094 -0.319 0.000 1.039 20 V CA 2.873 64.702 62.300 -0.785 0.000 1.016 20 V CB -1.562 29.710 31.823 -0.918 0.000 0.650 20 V HN 0.226 nan 8.190 nan 0.000 0.449 21 A N -0.840 121.829 122.820 -0.252 0.000 1.883 21 A HA -0.279 4.040 4.320 -0.000 0.000 0.217 21 A C 2.332 179.868 177.584 -0.079 0.000 1.186 21 A CA 2.392 54.334 52.037 -0.159 0.000 0.624 21 A CB -1.224 17.667 19.000 -0.181 0.000 0.822 21 A HN 0.602 nan 8.150 nan 0.000 0.444 22 c N -1.099 117.492 118.600 -0.016 0.000 2.435 22 c HA 0.049 4.619 4.570 -0.000 0.000 0.279 22 c C 2.940 177.069 174.090 0.065 0.000 1.321 22 c CA 0.466 56.832 56.329 0.060 0.000 1.752 22 c CB -1.587 41.001 42.510 0.130 0.000 1.959 22 c HN 0.721 nan 8.230 nan 0.000 0.500 23 G N 0.483 109.325 108.800 0.071 0.000 2.394 23 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.215 23 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.215 23 G C 1.474 176.399 174.900 0.042 0.000 1.165 23 G CA 0.565 45.723 45.100 0.097 0.000 0.784 23 G HN 0.517 nan 8.290 nan 0.000 0.535 24 I N 0.136 120.702 120.570 -0.007 0.000 2.179 24 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 24 I C 2.586 178.702 176.117 -0.002 0.000 1.088 24 I CA 0.666 61.957 61.300 -0.016 0.000 1.357 24 I CB -0.225 37.744 38.000 -0.051 0.000 1.051 24 I HN 0.178 nan 8.210 nan 0.000 0.409 25 L N 1.084 122.307 121.223 -0.001 0.000 2.017 25 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 25 L C 2.478 179.363 176.870 0.025 0.000 1.073 25 L CA 2.048 56.895 54.840 0.011 0.000 0.745 25 L CB -0.688 41.381 42.059 0.017 0.000 0.894 25 L HN 0.272 nan 8.230 nan 0.000 0.432 26 E N -0.991 119.231 120.200 0.036 0.000 2.051 26 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 26 E C 2.108 178.727 176.600 0.033 0.000 0.991 26 E CA 1.180 57.603 56.400 0.039 0.000 0.799 26 E CB -0.554 29.177 29.700 0.051 0.000 0.748 26 E HN 0.587 nan 8.360 nan 0.000 0.449 27 G N 0.199 109.019 108.800 0.033 0.000 2.446 27 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 27 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 27 G C 1.561 176.475 174.900 0.023 0.000 1.168 27 G CA 0.769 45.886 45.100 0.029 0.000 0.771 27 G HN 0.443 nan 8.290 nan 0.000 0.551 28 G N 0.767 109.579 108.800 0.020 0.000 2.418 28 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 28 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 28 G C 1.810 176.724 174.900 0.023 0.000 1.158 28 G CA 0.725 45.836 45.100 0.019 0.000 0.771 28 G HN 0.422 nan 8.290 nan 0.000 0.545 29 L N -0.215 121.022 121.223 0.024 0.000 2.093 29 L HA -0.012 4.327 4.340 -0.000 0.000 0.208 29 L C 2.947 179.832 176.870 0.024 0.000 1.085 29 L CA 1.038 55.894 54.840 0.026 0.000 0.755 29 L CB -0.268 41.807 42.059 0.026 0.000 0.904 29 L HN 0.184 nan 8.230 nan 0.000 0.435 30 K N 0.225 120.639 120.400 0.023 0.000 2.025 30 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 30 K C 2.237 178.850 176.600 0.021 0.000 1.049 30 K CA 1.392 57.692 56.287 0.021 0.000 0.933 30 K CB -0.249 32.264 32.500 0.021 0.000 0.714 30 K HN 0.250 nan 8.250 nan 0.000 0.438 31 A N 1.265 124.098 122.820 0.022 0.000 2.015 31 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 31 A C 2.200 179.798 177.584 0.023 0.000 1.163 31 A CA 1.644 53.694 52.037 0.021 0.000 0.646 31 A CB -0.460 18.552 19.000 0.020 0.000 0.806 31 A HN 0.333 nan 8.150 nan 0.000 0.448 32 A N -1.550 121.285 122.820 0.025 0.000 2.206 32 A HA 0.388 4.708 4.320 -0.000 0.000 0.211 32 A C 1.795 179.396 177.584 0.028 0.000 1.158 32 A CA 1.199 53.253 52.037 0.029 0.000 0.761 32 A CB -0.985 18.034 19.000 0.032 0.000 0.801 32 A HN 1.873 nan 8.150 nan 0.000 0.473 33 G N -1.173 107.642 108.800 0.025 0.000 2.176 33 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.252 33 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.252 33 G C 0.861 175.776 174.900 0.025 0.000 1.024 33 G CA 0.992 46.107 45.100 0.024 0.000 0.755 33 G HN 1.562 nan 8.290 nan 0.000 0.507 34 V N -3.625 116.304 119.914 0.026 0.000 3.379 34 V HA 0.671 4.791 4.120 -0.000 0.000 0.249 34 V C 1.025 177.134 176.094 0.025 0.000 1.184 34 V CA 0.818 63.135 62.300 0.027 0.000 1.106 34 V CB 0.384 32.226 31.823 0.031 0.000 0.826 34 V HN 0.670 nan 8.190 nan 0.000 0.465 35 L N 1.795 123.032 121.223 0.022 0.000 2.289 35 L HA 0.716 5.055 4.340 -0.000 0.000 0.285 35 L C -0.327 176.551 176.870 0.014 0.000 1.049 35 L CA 0.195 55.046 54.840 0.018 0.000 0.804 35 L CB 1.052 43.123 42.059 0.019 0.000 1.195 35 L HN 0.399 nan 8.230 nan 0.000 0.428 36 E N 1.596 121.802 120.200 0.008 0.000 2.433 36 E HA 0.368 4.718 4.350 -0.000 0.000 0.273 36 E C -1.536 175.058 176.600 -0.011 0.000 0.950 36 E CA -0.936 55.466 56.400 0.003 0.000 0.796 36 E CB 1.577 31.281 29.700 0.006 0.000 1.330 36 E HN 0.556 nan 8.360 nan 0.000 0.455 37 E N -0.217 119.974 120.200 -0.014 0.000 2.344 37 E HA 0.337 4.687 4.350 -0.000 0.000 0.270 37 E C 0.465 177.036 176.600 -0.049 0.000 1.021 37 E CA 1.211 57.594 56.400 -0.028 0.000 0.887 37 E CB 0.631 30.319 29.700 -0.020 0.000 0.997 37 E HN 0.655 nan 8.360 nan 0.000 0.429 38 G N 3.497 112.248 108.800 -0.083 0.000 2.153 38 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.252 38 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.252 38 G C 0.153 174.929 174.900 -0.206 0.000 0.994 38 G CA 0.440 45.454 45.100 -0.144 0.000 0.698 38 G HN 0.564 nan 8.290 nan 0.000 0.521 39 Q N -0.737 118.981 119.800 -0.136 0.000 2.352 39 Q HA 0.425 4.765 4.340 -0.000 0.000 0.260 39 Q C -0.116 175.781 176.000 -0.173 0.000 0.976 39 Q CA -0.203 55.544 55.803 -0.093 0.000 0.881 39 Q CB 0.415 29.141 28.738 -0.020 0.000 1.235 39 Q HN 0.421 nan 8.270 nan 0.000 0.419 40 Y N 1.768 122.071 120.300 0.005 0.000 2.307 40 Y HA -0.046 4.503 4.550 -0.000 0.000 0.324 40 Y C 1.425 177.327 175.900 0.003 0.000 1.238 40 Y CA -0.302 57.799 58.100 0.003 0.000 1.280 40 Y CB 0.538 38.999 38.460 0.002 0.000 1.248 40 Y HN 0.734 nan 8.280 nan 0.000 0.508 41 N N 1.785 120.597 118.700 0.186 0.000 2.036 41 N HA -0.291 4.449 4.740 -0.000 0.000 0.199 41 N C 1.927 177.488 175.510 0.085 0.000 1.036 41 N CA 2.061 55.172 53.050 0.101 0.000 0.870 41 N CB -0.140 38.395 38.487 0.081 0.000 1.055 41 N HN 0.760 nan 8.380 nan 0.000 0.436 42 R N 0.570 121.124 120.500 0.089 0.000 2.105 42 R HA -0.104 4.235 4.340 -0.000 0.000 0.239 42 R C 2.078 178.412 176.300 0.056 0.000 1.135 42 R CA 1.665 57.795 56.100 0.050 0.000 0.967 42 R CB -0.072 30.239 30.300 0.019 0.000 0.861 42 R HN 0.475 nan 8.270 nan 0.000 0.442 43 E N 0.130 120.384 120.200 0.090 0.000 2.077 43 E HA -0.220 4.129 4.350 -0.000 0.000 0.193 43 E C 1.958 178.592 176.600 0.055 0.000 0.989 43 E CA 1.163 57.609 56.400 0.077 0.000 0.800 43 E CB -0.136 29.627 29.700 0.106 0.000 0.746 43 E HN 0.171 nan 8.360 nan 0.000 0.452 44 L N 1.121 122.377 121.223 0.055 0.000 2.017 44 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 44 L C 2.226 179.115 176.870 0.032 0.000 1.073 44 L CA 2.108 56.972 54.840 0.039 0.000 0.745 44 L CB -0.700 41.380 42.059 0.035 0.000 0.894 44 L HN 0.037 nan 8.230 nan 0.000 0.432 45 A N -0.725 122.113 122.820 0.030 0.000 1.908 45 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 45 A C 2.173 179.769 177.584 0.021 0.000 1.181 45 A CA 1.999 54.047 52.037 0.018 0.000 0.627 45 A CB -0.710 18.297 19.000 0.012 0.000 0.818 45 A HN 0.646 nan 8.150 nan 0.000 0.445 46 E N -0.431 119.784 120.200 0.026 0.000 2.110 46 E HA -0.088 4.261 4.350 -0.000 0.000 0.193 46 E C 2.314 178.933 176.600 0.031 0.000 0.988 46 E CA 0.885 57.301 56.400 0.027 0.000 0.804 46 E CB -0.271 29.445 29.700 0.027 0.000 0.745 46 E HN 0.636 nan 8.360 nan 0.000 0.458 47 A N 1.143 123.983 122.820 0.032 0.000 1.898 47 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 47 A C 2.163 179.769 177.584 0.036 0.000 1.181 47 A CA 0.956 53.013 52.037 0.033 0.000 0.620 47 A CB -0.512 18.507 19.000 0.032 0.000 0.819 47 A HN 0.117 nan 8.150 nan 0.000 0.442 48 I N -0.164 120.427 120.570 0.035 0.000 2.179 48 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 48 I C 2.992 179.139 176.117 0.050 0.000 1.088 48 I CA 1.119 62.443 61.300 0.040 0.000 1.357 48 I CB -0.362 37.655 38.000 0.029 0.000 1.051 48 I HN 0.353 nan 8.210 nan 0.000 0.409 49 A N 0.727 123.573 122.820 0.043 0.000 1.908 49 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 49 A C 2.533 180.155 177.584 0.062 0.000 1.181 49 A CA 1.982 54.052 52.037 0.055 0.000 0.627 49 A CB -0.869 18.156 19.000 0.042 0.000 0.818 49 A HN 0.454 nan 8.150 nan 0.000 0.445 50 A N -0.419 122.431 122.820 0.050 0.000 1.902 50 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 50 A C 2.078 179.695 177.584 0.055 0.000 1.181 50 A CA 1.672 53.738 52.037 0.048 0.000 0.623 50 A CB -0.340 18.683 19.000 0.038 0.000 0.818 50 A HN 0.425 nan 8.150 nan 0.000 0.443 51 K N -0.722 119.712 120.400 0.057 0.000 2.366 51 K HA -0.032 4.288 4.320 -0.000 0.000 0.198 51 K C 1.793 178.443 176.600 0.082 0.000 1.044 51 K CA 0.855 57.180 56.287 0.062 0.000 0.973 51 K CB -0.207 32.326 32.500 0.056 0.000 0.767 51 K HN 0.480 nan 8.250 nan 0.000 0.475 52 G N 1.184 110.042 108.800 0.097 0.000 2.777 52 G HA2 -0.088 3.871 3.960 -0.000 0.000 0.211 52 G HA3 -0.088 3.871 3.960 -0.000 0.000 0.211 52 G C 0.301 175.286 174.900 0.143 0.000 1.149 52 G CA -0.123 45.058 45.100 0.135 0.000 0.785 52 G HN 0.256 nan 8.290 nan 0.000 0.536 53 E N -0.071 120.196 120.200 0.111 0.000 2.398 53 E HA 0.474 4.823 4.350 -0.000 0.000 0.263 53 E C 0.587 177.249 176.600 0.102 0.000 1.046 53 E CA 0.455 56.917 56.400 0.103 0.000 0.908 53 E CB 1.056 30.798 29.700 0.070 0.000 0.963 53 E HN 0.263 nan 8.360 nan 0.000 0.431 54 G N 0.716 109.578 108.800 0.102 0.000 2.348 54 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.296 54 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.296 54 G C -0.367 174.573 174.900 0.066 0.000 1.258 54 G CA -0.698 44.460 45.100 0.097 0.000 0.868 54 G HN 0.497 nan 8.290 nan 0.000 0.488 55 F N -0.019 119.850 119.950 -0.136 0.000 2.087 55 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 55 F C 2.218 177.860 175.800 -0.263 0.000 1.100 55 F CA 2.725 60.533 58.000 -0.320 0.000 1.226 55 F CB -0.126 38.506 39.000 -0.613 0.000 0.983 55 F HN 0.469 nan 8.300 nan 0.000 0.479 56 W N 0.120 121.554 121.300 0.223 0.000 2.418 56 W HA -0.095 4.565 4.660 -0.000 0.000 0.292 56 W C 2.815 179.413 176.519 0.131 0.000 1.213 56 W CA 1.550 59.015 57.345 0.200 0.000 1.283 56 W CB -1.228 28.345 29.460 0.189 0.000 1.119 56 W HN 0.073 nan 8.180 nan 0.000 0.542 57 T N -2.565 112.151 114.554 0.270 0.000 2.867 57 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 57 T C 1.707 176.449 174.700 0.069 0.000 1.057 57 T CA 1.861 64.070 62.100 0.181 0.000 1.136 57 T CB -1.085 67.878 68.868 0.157 0.000 0.874 57 T HN 0.230 nan 8.240 nan 0.000 0.466 58 T N -0.107 114.423 114.554 -0.041 0.000 2.812 58 T HA -0.072 4.278 4.350 -0.000 0.000 0.264 58 T C 2.088 176.669 174.700 -0.198 0.000 1.042 58 T CA 0.696 62.718 62.100 -0.130 0.000 1.140 58 T CB -0.349 68.401 68.868 -0.195 0.000 0.870 58 T HN 0.241 nan 8.240 nan 0.000 0.445 59 Q N 0.288 119.916 119.800 -0.286 0.000 2.269 59 Q HA 0.267 4.607 4.340 -0.000 0.000 0.201 59 Q C -0.323 175.300 176.000 -0.629 0.000 0.946 59 Q CA 0.606 56.105 55.803 -0.507 0.000 0.877 59 Q CB 0.065 28.395 28.738 -0.680 0.000 0.963 59 Q HN 0.631 nan 8.270 nan 0.000 0.472 60 F N -0.057 119.905 119.950 0.020 0.000 2.539 60 F HA 0.294 4.821 4.527 -0.000 0.000 0.328 60 F C -1.680 174.151 175.800 0.053 0.000 1.148 60 F CA -2.340 55.692 58.000 0.054 0.000 0.940 60 F CB 1.895 40.952 39.000 0.095 0.000 1.194 60 F HN -0.176 nan 8.300 nan 0.000 0.438 61 P HA -0.250 nan 4.420 nan 0.000 0.216 61 P C 1.719 179.112 177.300 0.157 0.000 1.153 61 P CA 1.447 64.620 63.100 0.123 0.000 0.858 61 P CB 0.212 31.962 31.700 0.083 0.000 0.789 62 Q N -0.812 119.097 119.800 0.182 0.000 2.135 62 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 62 Q C 1.795 177.912 176.000 0.195 0.000 0.981 62 Q CA 1.472 57.371 55.803 0.161 0.000 0.856 62 Q CB -0.296 28.515 28.738 0.123 0.000 0.902 62 Q HN 0.135 nan 8.270 nan 0.000 0.425 63 I N -0.317 120.377 120.570 0.208 0.000 2.333 63 I HA -0.074 4.096 4.170 -0.000 0.000 0.246 63 I C 2.379 178.656 176.117 0.267 0.000 1.106 63 I CA 1.260 62.686 61.300 0.210 0.000 1.411 63 I CB -1.744 36.370 38.000 0.191 0.000 1.082 63 I HN 0.311 nan 8.210 nan 0.000 0.420 64 G N 1.089 110.019 108.800 0.217 0.000 2.469 64 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.219 64 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.219 64 G C 1.393 176.395 174.900 0.171 0.000 1.150 64 G CA 1.436 46.640 45.100 0.174 0.000 0.763 64 G HN 0.402 nan 8.290 nan 0.000 0.561 65 D N -0.959 119.542 120.400 0.168 0.000 2.117 65 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 65 D C 2.013 178.408 176.300 0.158 0.000 0.982 65 D CA 1.009 55.089 54.000 0.134 0.000 0.828 65 D CB -0.366 40.504 40.800 0.116 0.000 0.967 65 D HN 0.451 nan 8.370 nan 0.000 0.464 66 W N 1.031 122.354 121.300 0.039 0.000 2.338 66 W HA -0.255 4.405 4.660 -0.000 0.000 0.304 66 W C 2.190 178.730 176.519 0.035 0.000 1.212 66 W CA 1.944 59.308 57.345 0.031 0.000 1.264 66 W CB -0.575 28.901 29.460 0.025 0.000 1.142 66 W HN 0.018 nan 8.180 nan 0.000 0.512 67 N N 0.476 119.440 118.700 0.440 0.000 2.043 67 N HA -0.256 4.484 4.740 -0.000 0.000 0.193 67 N C 1.601 177.138 175.510 0.045 0.000 1.037 67 N CA 2.565 55.786 53.050 0.285 0.000 0.851 67 N CB -0.606 38.046 38.487 0.274 0.000 1.027 67 N HN 0.368 nan 8.380 nan 0.000 0.422 68 E N -0.577 119.649 120.200 0.042 0.000 2.072 68 E HA -0.147 4.202 4.350 -0.000 0.000 0.191 68 E C 1.257 177.816 176.600 -0.069 0.000 0.985 68 E CA 1.129 57.528 56.400 -0.003 0.000 0.801 68 E CB -0.128 29.583 29.700 0.019 0.000 0.750 68 E HN 0.480 nan 8.360 nan 0.000 0.452 69 D N 0.664 120.995 120.400 -0.116 0.000 2.097 69 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 69 D C 2.052 178.198 176.300 -0.258 0.000 0.989 69 D CA 0.988 54.884 54.000 -0.174 0.000 0.827 69 D CB -0.144 40.533 40.800 -0.205 0.000 0.966 69 D HN 0.089 nan 8.370 nan 0.000 0.456 70 Q N 0.152 119.689 119.800 -0.437 0.000 2.172 70 Q HA 0.059 4.399 4.340 -0.000 0.000 0.200 70 Q C 2.153 178.012 176.000 -0.236 0.000 0.964 70 Q CA 0.797 56.314 55.803 -0.475 0.000 0.855 70 Q CB -0.293 27.888 28.738 -0.928 0.000 0.918 70 Q HN 0.236 nan 8.270 nan 0.000 0.444 71 A N 1.173 123.899 122.820 -0.157 0.000 1.902 71 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 71 A C 2.330 179.883 177.584 -0.052 0.000 1.181 71 A CA 1.851 53.849 52.037 -0.065 0.000 0.623 71 A CB -0.636 18.350 19.000 -0.023 0.000 0.818 71 A HN 0.348 nan 8.150 nan 0.000 0.443 72 A N -0.146 122.636 122.820 -0.063 0.000 1.902 72 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 72 A C 2.503 180.062 177.584 -0.043 0.000 1.181 72 A CA 2.121 54.133 52.037 -0.043 0.000 0.623 72 A CB -1.002 17.971 19.000 -0.045 0.000 0.818 72 A HN 1.053 nan 8.150 nan 0.000 0.443 73 A N -0.749 122.028 122.820 -0.072 0.000 1.898 73 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 73 A C 2.100 179.669 177.584 -0.025 0.000 1.181 73 A CA 1.697 53.702 52.037 -0.055 0.000 0.620 73 A CB -0.549 18.397 19.000 -0.090 0.000 0.819 73 A HN 0.577 nan 8.150 nan 0.000 0.442 74 L N -0.252 120.949 121.223 -0.036 0.000 2.056 74 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 74 L C 2.671 179.549 176.870 0.014 0.000 1.078 74 L CA 2.013 56.848 54.840 -0.007 0.000 0.749 74 L CB -0.900 41.149 42.059 -0.015 0.000 0.901 74 L HN 0.347 nan 8.230 nan 0.000 0.433 75 A N -1.000 121.824 122.820 0.007 0.000 1.933 75 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 75 A C 1.972 179.570 177.584 0.024 0.000 1.175 75 A CA 1.770 53.818 52.037 0.019 0.000 0.628 75 A CB -0.691 18.319 19.000 0.017 0.000 0.814 75 A HN 0.489 nan 8.150 nan 0.000 0.444 76 D N -0.379 120.031 120.400 0.017 0.000 2.117 76 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 76 D C 2.199 178.520 176.300 0.035 0.000 0.987 76 D CA 1.071 55.080 54.000 0.015 0.000 0.829 76 D CB -0.335 40.468 40.800 0.005 0.000 0.961 76 D HN 0.440 nan 8.370 nan 0.000 0.460 77 R N 0.619 121.164 120.500 0.076 0.000 2.091 77 R HA -0.060 4.280 4.340 -0.000 0.000 0.238 77 R C 2.263 178.652 176.300 0.147 0.000 1.136 77 R CA 1.289 57.493 56.100 0.174 0.000 0.959 77 R CB -0.275 30.129 30.300 0.174 0.000 0.856 77 R HN 0.101 nan 8.270 nan 0.000 0.437 78 A N 0.859 123.729 122.820 0.084 0.000 1.933 78 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 78 A C 2.101 179.714 177.584 0.048 0.000 1.175 78 A CA 1.299 53.376 52.037 0.066 0.000 0.628 78 A CB -0.462 18.565 19.000 0.045 0.000 0.814 78 A HN 0.375 nan 8.150 nan 0.000 0.444 79 Q N -0.759 119.060 119.800 0.030 0.000 2.084 79 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 79 Q C 1.993 177.986 176.000 -0.012 0.000 0.978 79 Q CA 2.006 57.815 55.803 0.010 0.000 0.844 79 Q CB -0.268 28.475 28.738 0.007 0.000 0.898 79 Q HN 0.603 nan 8.270 nan 0.000 0.426 80 T N -0.209 114.321 114.554 -0.039 0.000 2.759 80 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 80 T C 1.697 176.365 174.700 -0.052 0.000 1.042 80 T CA 1.256 63.274 62.100 -0.136 0.000 1.140 80 T CB -0.329 68.305 68.868 -0.390 0.000 0.864 80 T HN 0.381 nan 8.240 nan 0.000 0.455 81 c N 1.130 119.766 118.600 0.060 0.000 2.539 81 c HA 0.399 4.969 4.570 -0.000 0.000 0.271 81 c C 2.100 176.230 174.090 0.066 0.000 1.412 81 c CA -0.095 56.301 56.329 0.111 0.000 1.729 81 c CB -1.694 40.906 42.510 0.150 0.000 1.739 81 c HN 0.857 nan 8.230 nan 0.000 0.570 82 G N 0.644 109.464 108.800 0.032 0.000 2.147 82 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 82 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 82 G C 0.486 175.395 174.900 0.015 0.000 1.005 82 G CA 0.448 45.558 45.100 0.018 0.000 0.713 82 G HN 0.557 nan 8.290 nan 0.000 0.515 83 L N -0.962 120.273 121.223 0.021 0.000 2.416 83 L HA 0.362 4.702 4.340 -0.000 0.000 0.216 83 L C 1.273 178.140 176.870 -0.005 0.000 1.098 83 L CA 0.877 55.725 54.840 0.015 0.000 0.840 83 L CB 0.063 42.140 42.059 0.030 0.000 0.981 83 L HN 0.442 nan 8.230 nan 0.000 0.462 84 V N -3.806 116.102 119.914 -0.009 0.000 3.078 84 V HA 0.462 4.582 4.120 -0.000 0.000 0.311 84 V C -0.681 175.390 176.094 -0.038 0.000 1.138 84 V CA -1.304 60.978 62.300 -0.029 0.000 1.007 84 V CB 1.916 33.740 31.823 0.002 0.000 1.045 84 V HN -0.007 nan 8.190 nan 0.000 0.432 85 K N 1.915 122.257 120.400 -0.096 0.000 2.218 85 K HA 0.710 5.030 4.320 -0.000 0.000 0.276 85 K C 0.353 177.014 176.600 0.102 0.000 1.022 85 K CA 0.171 56.412 56.287 -0.076 0.000 0.946 85 K CB 1.466 33.753 32.500 -0.354 0.000 1.000 85 K HN 1.117 nan 8.250 nan 0.000 0.468 86 A N 2.983 125.870 122.820 0.113 0.000 2.483 86 A HA -0.003 4.317 4.320 -0.000 0.000 0.238 86 A C -0.048 177.667 177.584 0.219 0.000 1.070 86 A CA -0.200 51.913 52.037 0.127 0.000 0.770 86 A CB 0.085 19.128 19.000 0.071 0.000 1.008 86 A HN 0.687 nan 8.150 nan 0.000 0.497 87 D N 0.000 120.473 120.400 0.122 0.000 6.856 87 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 87 D CA 0.000 54.013 54.000 0.021 0.000 0.868 87 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 87 D HN 0.000 nan 8.370 nan 0.000 0.683