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 2aro_1_E DATA FIRST_RESID 14 DATA SEQUENCE AKSRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAIRNDEEL NKLLGKVTIA QGGVLPNIQA DATA SEQUENCE VLLP 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.591 177.584 0.012 0.000 1.274 14 A CA 0.000 52.044 52.037 0.012 0.000 0.836 14 A CB 0.000 19.006 19.000 0.010 0.000 0.831 15 K N 0.599 121.007 120.400 0.014 0.000 2.363 15 K HA 0.303 4.623 4.320 -0.000 0.000 0.215 15 K C 1.108 177.718 176.600 0.017 0.000 1.179 15 K CA 1.292 57.587 56.287 0.014 0.000 0.856 15 K CB -0.019 32.488 32.500 0.011 0.000 1.371 15 K HN 0.753 nan 8.250 nan 0.000 0.455 16 S N 0.744 116.455 115.700 0.018 0.000 2.584 16 S HA 0.147 4.617 4.470 -0.000 0.000 0.270 16 S C 0.967 175.584 174.600 0.028 0.000 1.346 16 S CA -0.361 57.853 58.200 0.023 0.000 1.018 16 S CB 0.960 64.173 63.200 0.022 0.000 0.899 16 S HN 0.287 nan 8.310 nan 0.000 0.542 17 R N 1.006 121.527 120.500 0.035 0.000 2.127 17 R HA -0.082 4.258 4.340 -0.000 0.000 0.238 17 R C 2.470 178.794 176.300 0.039 0.000 1.134 17 R CA 1.593 57.717 56.100 0.041 0.000 0.975 17 R CB -0.788 29.546 30.300 0.057 0.000 0.865 17 R HN 0.704 nan 8.270 nan 0.000 0.447 18 S N 0.207 115.932 115.700 0.042 0.000 2.355 18 S HA -0.123 4.347 4.470 -0.000 0.000 0.222 18 S C 1.973 176.595 174.600 0.036 0.000 1.031 18 S CA 1.261 59.488 58.200 0.046 0.000 0.993 18 S CB -0.145 63.086 63.200 0.051 0.000 0.859 18 S HN 0.288 nan 8.310 nan 0.000 0.453 19 S N 1.146 116.863 115.700 0.029 0.000 2.359 19 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 19 S C 2.017 176.628 174.600 0.019 0.000 1.035 19 S CA 0.984 59.198 58.200 0.023 0.000 1.018 19 S CB -0.212 63.000 63.200 0.019 0.000 0.876 19 S HN 0.373 nan 8.310 nan 0.000 0.448 20 R N 0.401 120.912 120.500 0.019 0.000 2.117 20 R HA -0.092 4.248 4.340 -0.000 0.000 0.243 20 R C 2.230 178.537 176.300 0.012 0.000 1.143 20 R CA 1.366 57.475 56.100 0.015 0.000 0.968 20 R CB -0.466 29.845 30.300 0.018 0.000 0.863 20 R HN 0.471 nan 8.270 nan 0.000 0.444 21 A N -0.365 122.464 122.820 0.014 0.000 2.208 21 A HA 0.187 4.506 4.320 -0.000 0.000 0.209 21 A C 1.303 178.887 177.584 -0.000 0.000 1.161 21 A CA 0.807 52.847 52.037 0.006 0.000 0.782 21 A CB 0.097 19.103 19.000 0.010 0.000 0.816 21 A HN 0.452 nan 8.150 nan 0.000 0.477 22 G N -1.114 107.691 108.800 0.008 0.000 2.160 22 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.244 22 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.244 22 G C -0.101 174.810 174.900 0.018 0.000 1.022 22 G CA 0.461 45.565 45.100 0.008 0.000 0.741 22 G HN 0.472 nan 8.290 nan 0.000 0.508 23 L N -1.384 119.859 121.223 0.033 0.000 2.333 23 L HA 0.597 4.936 4.340 -0.000 0.000 0.269 23 L C 1.289 178.210 176.870 0.085 0.000 1.010 23 L CA -1.116 53.760 54.840 0.060 0.000 0.818 23 L CB 1.674 43.775 42.059 0.070 0.000 1.306 23 L HN 0.051 nan 8.230 nan 0.000 0.430 24 Q N 1.047 120.925 119.800 0.132 0.000 2.165 24 Q HA 0.190 4.530 4.340 -0.000 0.000 0.197 24 Q C -0.056 176.058 176.000 0.189 0.000 0.952 24 Q CA 0.974 56.868 55.803 0.151 0.000 0.848 24 Q CB 0.098 28.950 28.738 0.190 0.000 0.931 24 Q HN 0.432 nan 8.270 nan 0.000 0.470 25 F N 2.307 122.263 119.950 0.010 0.000 2.506 25 F HA 0.122 4.648 4.527 -0.000 0.000 0.351 25 F C -1.671 174.139 175.800 0.016 0.000 1.136 25 F CA -1.850 56.158 58.000 0.013 0.000 1.298 25 F CB 0.605 39.614 39.000 0.014 0.000 1.145 25 F HN 0.079 nan 8.300 nan 0.000 0.593 26 P HA 0.066 nan 4.420 nan 0.000 0.284 26 P C 0.414 177.764 177.300 0.083 0.000 1.343 26 P CA 0.068 63.194 63.100 0.043 0.000 0.826 26 P CB 1.167 32.856 31.700 -0.018 0.000 0.956 27 V N 4.342 124.306 119.914 0.084 0.000 2.295 27 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 27 V C 2.729 178.887 176.094 0.107 0.000 1.049 27 V CA 2.758 65.110 62.300 0.086 0.000 1.024 27 V CB -1.520 30.343 31.823 0.068 0.000 0.648 27 V HN 0.601 nan 8.190 nan 0.000 0.447 28 G N -0.453 108.406 108.800 0.097 0.000 2.446 28 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 28 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 28 G C 1.763 176.727 174.900 0.108 0.000 1.168 28 G CA 0.620 45.786 45.100 0.110 0.000 0.771 28 G HN 0.255 nan 8.290 nan 0.000 0.551 29 R N 0.113 120.658 120.500 0.075 0.000 2.081 29 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 29 R C 2.796 179.152 176.300 0.093 0.000 1.131 29 R CA 1.156 57.295 56.100 0.064 0.000 0.960 29 R CB -0.933 29.387 30.300 0.033 0.000 0.856 29 R HN 0.332 nan 8.270 nan 0.000 0.436 30 V N 0.396 120.374 119.914 0.108 0.000 2.343 30 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 30 V C 2.435 178.621 176.094 0.155 0.000 1.051 30 V CA 1.979 64.349 62.300 0.117 0.000 1.036 30 V CB -0.807 31.080 31.823 0.107 0.000 0.654 30 V HN 0.370 nan 8.190 nan 0.000 0.451 31 H N 0.661 119.763 119.070 0.054 0.000 2.319 31 H HA -0.177 4.379 4.556 -0.000 0.000 0.299 31 H C 2.419 177.780 175.328 0.055 0.000 1.092 31 H CA 2.411 58.489 56.048 0.050 0.000 1.302 31 H CB -0.112 29.675 29.762 0.042 0.000 1.373 31 H HN 0.258 nan 8.280 nan 0.000 0.497 32 R N 0.684 121.278 120.500 0.156 0.000 2.073 32 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 32 R C 2.688 179.048 176.300 0.099 0.000 1.134 32 R CA 1.553 57.693 56.100 0.067 0.000 0.952 32 R CB -1.024 29.300 30.300 0.040 0.000 0.850 32 R HN 0.391 nan 8.270 nan 0.000 0.433 33 L N 0.005 121.300 121.223 0.120 0.000 2.083 33 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 33 L C 2.383 179.383 176.870 0.217 0.000 1.083 33 L CA 1.104 56.028 54.840 0.140 0.000 0.752 33 L CB -0.446 41.689 42.059 0.127 0.000 0.899 33 L HN 0.172 nan 8.230 nan 0.000 0.433 34 L N -0.776 120.578 121.223 0.219 0.000 2.056 34 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 34 L C 2.855 179.912 176.870 0.311 0.000 1.078 34 L CA 1.206 56.215 54.840 0.282 0.000 0.749 34 L CB -0.421 41.734 42.059 0.160 0.000 0.901 34 L HN 0.159 nan 8.230 nan 0.000 0.433 35 R N 0.731 121.356 120.500 0.209 0.000 2.083 35 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 35 R C 2.195 178.543 176.300 0.079 0.000 1.137 35 R CA 1.827 58.002 56.100 0.124 0.000 0.951 35 R CB -0.325 30.006 30.300 0.052 0.000 0.851 35 R HN 0.454 nan 8.270 nan 0.000 0.434 36 K N -0.324 120.119 120.400 0.070 0.000 2.432 36 K HA 0.031 4.351 4.320 -0.000 0.000 0.196 36 K C 1.574 178.153 176.600 -0.034 0.000 1.038 36 K CA 1.292 57.591 56.287 0.020 0.000 0.986 36 K CB 0.216 32.727 32.500 0.017 0.000 0.782 36 K HN 0.142 nan 8.250 nan 0.000 0.485 37 G N 1.462 110.233 108.800 -0.048 0.000 2.985 37 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.209 37 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.209 37 G C -0.510 173.955 174.900 -0.724 0.000 1.165 37 G CA -0.254 44.613 45.100 -0.388 0.000 0.776 37 G HN 0.569 nan 8.290 nan 0.000 0.541 38 N N -1.841 116.648 118.700 -0.352 0.000 2.780 38 N HA -0.215 4.525 4.740 -0.000 0.000 0.247 38 N C 0.203 175.536 175.510 -0.294 0.000 1.076 38 N CA 0.513 53.398 53.050 -0.276 0.000 0.688 38 N CB -1.520 36.807 38.487 -0.266 0.000 0.957 38 N HN 0.560 nan 8.380 nan 0.000 0.551 39 Y N -0.678 119.633 120.300 0.018 0.000 2.506 39 Y HA 0.564 5.114 4.550 -0.000 0.000 0.287 39 Y C 1.307 177.215 175.900 0.014 0.000 1.147 39 Y CA 0.385 58.495 58.100 0.017 0.000 1.241 39 Y CB 0.596 39.069 38.460 0.022 0.000 1.279 39 Y HN 0.339 nan 8.280 nan 0.000 0.527 40 A N -0.542 122.378 122.820 0.167 0.000 2.588 40 A HA 0.339 4.659 4.320 -0.000 0.000 0.290 40 A C 0.273 177.897 177.584 0.067 0.000 1.136 40 A CA -0.562 51.531 52.037 0.094 0.000 0.681 40 A CB 0.899 19.949 19.000 0.083 0.000 1.282 40 A HN 0.120 nan 8.150 nan 0.000 0.421 41 E N -0.179 120.049 120.200 0.046 0.000 2.051 41 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 41 E C 0.728 177.356 176.600 0.046 0.000 0.991 41 E CA 1.072 57.493 56.400 0.036 0.000 0.799 41 E CB 0.164 29.880 29.700 0.025 0.000 0.748 41 E HN 0.424 nan 8.360 nan 0.000 0.449 42 R N 0.048 120.579 120.500 0.053 0.000 2.803 42 R HA 0.417 4.756 4.340 -0.000 0.000 0.276 42 R C -1.522 174.830 176.300 0.088 0.000 0.978 42 R CA -0.426 55.713 56.100 0.064 0.000 0.939 42 R CB 1.984 32.314 30.300 0.049 0.000 1.179 42 R HN -0.173 nan 8.270 nan 0.000 0.472 43 V N 2.674 122.667 119.914 0.132 0.000 2.409 43 V HA 0.400 4.520 4.120 -0.000 0.000 0.290 43 V C 0.617 176.813 176.094 0.171 0.000 1.017 43 V CA -0.789 61.604 62.300 0.154 0.000 0.841 43 V CB 1.424 33.392 31.823 0.242 0.000 1.003 43 V HN 0.982 nan 8.190 nan 0.000 0.426 44 G N 2.807 111.640 108.800 0.056 0.000 2.667 44 G HA2 0.425 4.385 3.960 -0.000 0.000 0.250 44 G HA3 0.425 4.385 3.960 -0.000 0.000 0.250 44 G C 1.071 175.939 174.900 -0.053 0.000 1.212 44 G CA 0.215 45.335 45.100 0.033 0.000 0.874 44 G HN 1.000 nan 8.290 nan 0.000 0.561 45 A N 0.047 122.862 122.820 -0.008 0.000 2.014 45 A HA 0.133 4.453 4.320 -0.000 0.000 0.218 45 A C 2.498 180.021 177.584 -0.102 0.000 1.163 45 A CA 2.000 54.008 52.037 -0.048 0.000 0.652 45 A CB -0.620 18.407 19.000 0.045 0.000 0.808 45 A HN 0.962 nan 8.150 nan 0.000 0.449 46 G N -0.485 108.282 108.800 -0.055 0.000 2.421 46 G HA2 0.088 4.047 3.960 -0.000 0.000 0.217 46 G HA3 0.088 4.047 3.960 -0.000 0.000 0.217 46 G C 1.699 176.583 174.900 -0.027 0.000 1.143 46 G CA 1.178 46.266 45.100 -0.020 0.000 0.784 46 G HN 0.697 nan 8.290 nan 0.000 0.541 47 A N 1.957 124.724 122.820 -0.088 0.000 1.873 47 A HA -0.044 4.275 4.320 -0.000 0.000 0.218 47 A C 0.986 178.533 177.584 -0.063 0.000 1.193 47 A CA 2.157 54.142 52.037 -0.086 0.000 0.629 47 A CB -1.245 17.687 19.000 -0.112 0.000 0.826 47 A HN 0.422 nan 8.150 nan 0.000 0.447 48 P HA -0.048 nan 4.420 nan 0.000 0.221 48 P C 1.563 178.862 177.300 -0.002 0.000 1.150 48 P CA 1.214 64.265 63.100 -0.082 0.000 0.800 48 P CB -0.185 31.411 31.700 -0.172 0.000 0.787 49 V N -0.734 119.178 119.914 -0.004 0.000 2.307 49 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 49 V C 2.599 178.725 176.094 0.055 0.000 1.045 49 V CA 1.742 64.059 62.300 0.028 0.000 1.024 49 V CB -1.447 30.388 31.823 0.020 0.000 0.651 49 V HN 0.003 nan 8.190 nan 0.000 0.449 50 Y N -0.165 120.108 120.300 -0.045 0.000 2.163 50 Y HA -0.213 4.336 4.550 -0.000 0.000 0.288 50 Y C 2.339 178.216 175.900 -0.039 0.000 1.136 50 Y CA 1.666 59.741 58.100 -0.043 0.000 1.147 50 Y CB -0.005 38.426 38.460 -0.049 0.000 0.987 50 Y HN 0.214 nan 8.280 nan 0.000 0.509 51 L N 0.695 122.044 121.223 0.211 0.000 2.012 51 L HA -0.167 4.172 4.340 -0.000 0.000 0.210 51 L C 2.433 179.343 176.870 0.068 0.000 1.073 51 L CA 2.220 57.130 54.840 0.118 0.000 0.748 51 L CB -1.389 40.700 42.059 0.050 0.000 0.891 51 L HN 0.248 nan 8.230 nan 0.000 0.431 52 A N -0.505 122.358 122.820 0.071 0.000 1.940 52 A HA -0.154 4.165 4.320 -0.000 0.000 0.219 52 A C 2.444 180.018 177.584 -0.018 0.000 1.176 52 A CA 2.044 54.133 52.037 0.087 0.000 0.631 52 A CB -1.206 17.876 19.000 0.137 0.000 0.814 52 A HN 0.616 nan 8.150 nan 0.000 0.446 53 A N -0.855 121.937 122.820 -0.047 0.000 1.930 53 A HA 0.057 4.376 4.320 -0.000 0.000 0.217 53 A C 2.207 179.721 177.584 -0.116 0.000 1.175 53 A CA 1.707 53.678 52.037 -0.109 0.000 0.627 53 A CB -0.695 18.197 19.000 -0.180 0.000 0.815 53 A HN 0.373 nan 8.150 nan 0.000 0.443 54 V N 0.038 119.903 119.914 -0.082 0.000 2.407 54 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 54 V C 2.523 178.584 176.094 -0.055 0.000 1.041 54 V CA 1.587 63.881 62.300 -0.010 0.000 1.040 54 V CB -0.642 31.215 31.823 0.057 0.000 0.671 54 V HN 0.557 nan 8.190 nan 0.000 0.455 55 L N 0.004 121.138 121.223 -0.150 0.000 2.017 55 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 55 L C 2.588 179.024 176.870 -0.724 0.000 1.073 55 L CA 2.232 56.893 54.840 -0.299 0.000 0.745 55 L CB -0.600 41.363 42.059 -0.160 0.000 0.894 55 L HN 0.440 nan 8.230 nan 0.000 0.432 56 E N -0.282 119.371 120.200 -0.913 0.000 2.077 56 E HA -0.294 4.056 4.350 -0.000 0.000 0.193 56 E C 2.217 178.585 176.600 -0.387 0.000 0.989 56 E CA 1.406 57.239 56.400 -0.945 0.000 0.800 56 E CB -0.217 29.180 29.700 -0.504 0.000 0.746 56 E HN 0.464 nan 8.360 nan 0.000 0.452 57 Y N 0.968 121.090 120.300 -0.297 0.000 2.200 57 Y HA -0.149 4.401 4.550 -0.000 0.000 0.290 57 Y C 1.795 177.605 175.900 -0.149 0.000 1.137 57 Y CA 1.611 59.603 58.100 -0.180 0.000 1.163 57 Y CB -0.245 38.127 38.460 -0.145 0.000 0.988 57 Y HN 0.032 nan 8.280 nan 0.000 0.518 58 L N -0.704 120.251 121.223 -0.446 0.000 2.093 58 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 58 L C 2.358 179.028 176.870 -0.333 0.000 1.085 58 L CA 1.628 56.196 54.840 -0.453 0.000 0.755 58 L CB -0.867 41.078 42.059 -0.190 0.000 0.904 58 L HN 0.206 nan 8.230 nan 0.000 0.435 59 T N 0.071 114.459 114.554 -0.276 0.000 2.684 59 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 59 T C 2.010 176.625 174.700 -0.143 0.000 1.036 59 T CA 1.523 63.529 62.100 -0.156 0.000 1.148 59 T CB -0.253 68.550 68.868 -0.108 0.000 0.863 59 T HN 0.461 nan 8.240 nan 0.000 0.436 60 A N 1.522 124.225 122.820 -0.194 0.000 1.902 60 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 60 A C 2.315 179.790 177.584 -0.182 0.000 1.181 60 A CA 1.310 53.259 52.037 -0.146 0.000 0.623 60 A CB -0.432 18.496 19.000 -0.120 0.000 0.818 60 A HN 0.368 nan 8.150 nan 0.000 0.443 61 E N -0.459 119.542 120.200 -0.332 0.000 2.038 61 E HA -0.212 4.137 4.350 -0.000 0.000 0.195 61 E C 1.969 178.477 176.600 -0.153 0.000 1.000 61 E CA 1.532 57.763 56.400 -0.282 0.000 0.803 61 E CB -0.370 29.076 29.700 -0.423 0.000 0.750 61 E HN 0.734 nan 8.360 nan 0.000 0.448 62 I N 0.608 121.095 120.570 -0.138 0.000 2.353 62 I HA -0.216 3.953 4.170 -0.000 0.000 0.248 62 I C 2.242 178.333 176.117 -0.042 0.000 1.119 62 I CA 0.634 61.891 61.300 -0.073 0.000 1.417 62 I CB 0.076 38.041 38.000 -0.058 0.000 1.078 62 I HN 0.030 nan 8.210 nan 0.000 0.421 63 L N 0.482 121.679 121.223 -0.043 0.000 2.027 63 L HA -0.210 4.130 4.340 -0.000 0.000 0.206 63 L C 2.532 179.387 176.870 -0.025 0.000 1.074 63 L CA 1.549 56.377 54.840 -0.020 0.000 0.745 63 L CB -0.865 41.189 42.059 -0.008 0.000 0.898 63 L HN 0.294 nan 8.230 nan 0.000 0.433 64 E N 1.194 121.370 120.200 -0.039 0.000 2.048 64 E HA -0.256 4.094 4.350 -0.000 0.000 0.202 64 E C 2.095 178.677 176.600 -0.030 0.000 1.021 64 E CA 1.875 58.255 56.400 -0.034 0.000 0.825 64 E CB -0.431 29.246 29.700 -0.039 0.000 0.756 64 E HN 0.401 nan 8.360 nan 0.000 0.454 65 L N -0.375 120.829 121.223 -0.032 0.000 2.109 65 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 65 L C 2.559 179.419 176.870 -0.016 0.000 1.086 65 L CA 0.928 55.754 54.840 -0.024 0.000 0.760 65 L CB -0.517 41.529 42.059 -0.023 0.000 0.910 65 L HN 0.270 nan 8.230 nan 0.000 0.437 66 A N 0.334 123.150 122.820 -0.006 0.000 1.897 66 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 66 A C 2.414 179.982 177.584 -0.027 0.000 1.181 66 A CA 1.313 53.362 52.037 0.021 0.000 0.620 66 A CB -1.128 17.902 19.000 0.051 0.000 0.821 66 A HN 0.392 nan 8.150 nan 0.000 0.443 67 G N 0.339 109.118 108.800 -0.035 0.000 2.476 67 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.218 67 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.218 67 G C 1.418 176.265 174.900 -0.088 0.000 1.164 67 G CA 1.253 46.316 45.100 -0.062 0.000 0.768 67 G HN 0.718 nan 8.290 nan 0.000 0.560 68 N N 0.927 119.589 118.700 -0.063 0.000 2.069 68 N HA -0.079 4.661 4.740 -0.000 0.000 0.191 68 N C 2.608 178.066 175.510 -0.086 0.000 1.031 68 N CA 0.899 53.913 53.050 -0.061 0.000 0.852 68 N CB -0.212 38.252 38.487 -0.037 0.000 1.018 68 N HN 0.366 nan 8.380 nan 0.000 0.423 69 A N 1.419 124.187 122.820 -0.087 0.000 1.908 69 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 69 A C 2.375 179.783 177.584 -0.293 0.000 1.181 69 A CA 1.802 53.778 52.037 -0.101 0.000 0.627 69 A CB -0.974 18.027 19.000 0.000 0.000 0.818 69 A HN 0.365 nan 8.150 nan 0.000 0.445 70 A N 0.116 122.604 122.820 -0.554 0.000 1.859 70 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 70 A C 2.247 179.645 177.584 -0.310 0.000 1.198 70 A CA 1.765 53.340 52.037 -0.770 0.000 0.629 70 A CB -0.620 18.054 19.000 -0.544 0.000 0.830 70 A HN 0.568 nan 8.150 nan 0.000 0.446 71 R N -0.432 119.957 120.500 -0.184 0.000 2.105 71 R HA -0.143 4.197 4.340 -0.000 0.000 0.239 71 R C 1.532 177.787 176.300 -0.075 0.000 1.135 71 R CA 1.439 57.479 56.100 -0.100 0.000 0.967 71 R CB -0.699 29.559 30.300 -0.069 0.000 0.861 71 R HN 0.494 nan 8.270 nan 0.000 0.442 72 D N 0.586 120.941 120.400 -0.075 0.000 2.221 72 D HA -0.110 4.530 4.640 -0.000 0.000 0.204 72 D C 0.866 177.148 176.300 -0.030 0.000 0.982 72 D CA 1.051 55.025 54.000 -0.043 0.000 0.857 72 D CB -0.176 40.604 40.800 -0.033 0.000 0.934 72 D HN 0.211 nan 8.370 nan 0.000 0.475 73 N N 0.490 119.165 118.700 -0.042 0.000 2.238 73 N HA -0.004 4.736 4.740 -0.000 0.000 0.222 73 N C 0.018 175.526 175.510 -0.004 0.000 1.133 73 N CA -0.077 52.971 53.050 -0.003 0.000 0.854 73 N CB 0.816 39.331 38.487 0.046 0.000 1.041 73 N HN -0.111 nan 8.380 nan 0.000 0.510 74 K N 0.379 120.764 120.400 -0.024 0.000 3.088 74 K HA -0.149 4.171 4.320 -0.000 0.000 0.273 74 K C -0.278 176.314 176.600 -0.013 0.000 1.111 74 K CA 0.857 57.133 56.287 -0.018 0.000 0.803 74 K CB -1.071 31.426 32.500 -0.006 0.000 1.226 74 K HN 0.298 nan 8.250 nan 0.000 0.485 75 K N -0.403 119.980 120.400 -0.030 0.000 2.106 75 K HA 0.404 4.724 4.320 -0.000 0.000 0.246 75 K C 1.435 178.013 176.600 -0.035 0.000 0.987 75 K CA 0.064 56.346 56.287 -0.009 0.000 0.904 75 K CB 1.027 33.555 32.500 0.047 0.000 1.071 75 K HN 0.200 nan 8.250 nan 0.000 0.453 76 T N -2.592 111.959 114.554 -0.006 0.000 3.058 76 T HA 0.202 4.552 4.350 -0.000 0.000 0.278 76 T C 0.363 175.067 174.700 0.006 0.000 0.974 76 T CA -0.366 61.728 62.100 -0.010 0.000 0.893 76 T CB 0.291 69.157 68.868 -0.003 0.000 1.138 76 T HN 0.477 nan 8.240 nan 0.000 0.529 77 R N 1.094 121.614 120.500 0.034 0.000 2.502 77 R HA 0.626 4.966 4.340 -0.000 0.000 0.300 77 R C -1.190 175.195 176.300 0.142 0.000 0.984 77 R CA -0.898 55.240 56.100 0.063 0.000 0.882 77 R CB 1.007 31.343 30.300 0.061 0.000 1.180 77 R HN 0.268 nan 8.270 nan 0.000 0.444 78 I N 6.848 127.501 120.570 0.139 0.000 2.533 78 I HA 0.139 4.308 4.170 -0.000 0.000 0.284 78 I C 0.654 176.885 176.117 0.190 0.000 1.109 78 I CA 0.075 61.536 61.300 0.268 0.000 1.412 78 I CB 0.518 38.598 38.000 0.134 0.000 1.396 78 I HN 0.544 nan 8.210 nan 0.000 0.543 79 I N 4.155 124.810 120.570 0.141 0.000 3.023 79 I HA 0.509 4.679 4.170 -0.000 0.000 0.312 79 I C -2.218 173.817 176.117 -0.137 0.000 1.056 79 I CA -2.395 58.850 61.300 -0.092 0.000 1.033 79 I CB 1.397 39.275 38.000 -0.202 0.000 1.233 79 I HN 0.220 nan 8.210 nan 0.000 0.462 80 P HA -0.214 nan 4.420 nan 0.000 0.216 80 P C 1.442 178.683 177.300 -0.098 0.000 1.154 80 P CA 1.515 64.572 63.100 -0.071 0.000 0.865 80 P CB -0.067 31.600 31.700 -0.056 0.000 0.789 81 R N -0.500 119.891 120.500 -0.182 0.000 2.134 81 R HA -0.232 4.107 4.340 -0.000 0.000 0.248 81 R C 2.196 178.431 176.300 -0.108 0.000 1.143 81 R CA 1.979 57.968 56.100 -0.185 0.000 0.957 81 R CB -1.553 28.585 30.300 -0.271 0.000 0.867 81 R HN 0.345 nan 8.270 nan 0.000 0.441 82 H N -0.188 118.881 119.070 -0.002 0.000 2.395 82 H HA 0.014 4.570 4.556 -0.000 0.000 0.299 82 H C 2.086 177.411 175.328 -0.006 0.000 1.070 82 H CA 1.510 57.556 56.048 -0.004 0.000 1.356 82 H CB -0.298 29.462 29.762 -0.004 0.000 1.401 82 H HN 0.227 nan 8.280 nan 0.000 0.524 83 L N 0.433 121.715 121.223 0.098 0.000 2.017 83 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 83 L C 2.750 179.637 176.870 0.029 0.000 1.073 83 L CA 1.453 56.322 54.840 0.048 0.000 0.745 83 L CB -0.400 41.674 42.059 0.025 0.000 0.894 83 L HN 0.204 nan 8.230 nan 0.000 0.432 84 Q N 0.693 120.502 119.800 0.016 0.000 2.050 84 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 84 Q C 2.179 178.190 176.000 0.019 0.000 0.980 84 Q CA 1.782 57.591 55.803 0.010 0.000 0.840 84 Q CB -0.381 28.355 28.738 -0.003 0.000 0.898 84 Q HN 0.426 nan 8.270 nan 0.000 0.424 85 L N -0.004 121.240 121.223 0.035 0.000 2.012 85 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 85 L C 2.514 179.402 176.870 0.030 0.000 1.073 85 L CA 1.241 56.105 54.840 0.040 0.000 0.748 85 L CB -0.989 41.111 42.059 0.068 0.000 0.891 85 L HN 0.385 nan 8.230 nan 0.000 0.431 86 A N 0.318 123.159 122.820 0.034 0.000 1.892 86 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 86 A C 2.200 179.788 177.584 0.006 0.000 1.188 86 A CA 2.033 54.080 52.037 0.016 0.000 0.631 86 A CB -0.746 18.263 19.000 0.016 0.000 0.822 86 A HN 0.388 nan 8.150 nan 0.000 0.447 87 I N -1.712 118.862 120.570 0.007 0.000 2.233 87 I HA -0.152 4.018 4.170 -0.000 0.000 0.243 87 I C 2.577 178.695 176.117 0.003 0.000 1.093 87 I CA 1.085 62.385 61.300 0.001 0.000 1.380 87 I CB -0.164 37.836 38.000 0.001 0.000 1.067 87 I HN 0.102 nan 8.210 nan 0.000 0.413 88 R N 0.800 121.304 120.500 0.006 0.000 2.189 88 R HA -0.035 4.305 4.340 -0.000 0.000 0.218 88 R C 1.572 177.876 176.300 0.006 0.000 1.074 88 R CA 0.950 57.053 56.100 0.006 0.000 0.991 88 R CB -0.839 29.465 30.300 0.007 0.000 0.883 88 R HN 0.413 nan 8.270 nan 0.000 0.457 89 N N -0.218 118.486 118.700 0.007 0.000 2.412 89 N HA -0.056 4.684 4.740 -0.000 0.000 0.184 89 N C -0.566 174.946 175.510 0.003 0.000 1.101 89 N CA 0.236 53.289 53.050 0.006 0.000 0.881 89 N CB 0.273 38.764 38.487 0.007 0.000 0.969 89 N HN 0.070 nan 8.380 nan 0.000 0.459 90 D N 0.234 120.635 120.400 0.002 0.000 2.392 90 D HA 0.112 4.752 4.640 -0.000 0.000 0.228 90 D C 0.620 176.922 176.300 0.003 0.000 1.074 90 D CA -0.248 53.753 54.000 0.001 0.000 0.838 90 D CB 0.879 41.677 40.800 -0.004 0.000 1.067 90 D HN -0.016 nan 8.370 nan 0.000 0.511 91 E N 2.251 122.454 120.200 0.005 0.000 2.097 91 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 91 E C 1.146 177.751 176.600 0.008 0.000 1.000 91 E CA 1.131 57.534 56.400 0.006 0.000 0.804 91 E CB 0.263 29.967 29.700 0.007 0.000 0.740 91 E HN 0.617 nan 8.360 nan 0.000 0.454 92 E N 0.628 120.834 120.200 0.010 0.000 2.028 92 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 92 E C 2.396 179.001 176.600 0.009 0.000 0.988 92 E CA 0.636 57.044 56.400 0.014 0.000 0.799 92 E CB -0.307 29.406 29.700 0.023 0.000 0.755 92 E HN 0.310 nan 8.360 nan 0.000 0.447 93 L N 1.430 122.654 121.223 0.001 0.000 2.083 93 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 93 L C 2.503 179.372 176.870 -0.001 0.000 1.083 93 L CA 0.892 55.729 54.840 -0.006 0.000 0.752 93 L CB -0.529 41.521 42.059 -0.016 0.000 0.899 93 L HN 0.220 nan 8.230 nan 0.000 0.433 94 N N 0.417 119.118 118.700 0.001 0.000 2.149 94 N HA -0.223 4.517 4.740 -0.000 0.000 0.188 94 N C 1.783 177.296 175.510 0.005 0.000 1.019 94 N CA 1.337 54.389 53.050 0.003 0.000 0.857 94 N CB 0.165 38.654 38.487 0.004 0.000 0.997 94 N HN 0.375 nan 8.380 nan 0.000 0.426 95 K N 0.447 120.850 120.400 0.006 0.000 2.031 95 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 95 K C 2.076 178.681 176.600 0.008 0.000 1.049 95 K CA 0.582 56.874 56.287 0.008 0.000 0.939 95 K CB -0.279 32.226 32.500 0.009 0.000 0.717 95 K HN 0.062 nan 8.250 nan 0.000 0.438 96 L N 1.308 122.536 121.223 0.009 0.000 2.021 96 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 96 L C 1.227 178.101 176.870 0.008 0.000 1.074 96 L CA 1.827 56.672 54.840 0.009 0.000 0.760 96 L CB -0.185 41.879 42.059 0.008 0.000 0.889 96 L HN 0.129 nan 8.230 nan 0.000 0.433 97 L N -0.664 120.562 121.223 0.005 0.000 3.034 97 L HA 0.283 4.623 4.340 -0.000 0.000 0.245 97 L C 1.747 178.620 176.870 0.006 0.000 1.295 97 L CA 0.225 55.069 54.840 0.005 0.000 1.068 97 L CB -0.404 41.656 42.059 0.003 0.000 1.426 97 L HN 0.264 nan 8.230 nan 0.000 0.531 98 G N 0.060 108.863 108.800 0.006 0.000 2.484 98 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.218 98 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.218 98 G C 1.365 176.268 174.900 0.006 0.000 1.130 98 G CA 0.232 45.336 45.100 0.006 0.000 0.784 98 G HN 0.204 nan 8.290 nan 0.000 0.543 99 K N 0.578 120.982 120.400 0.007 0.000 2.440 99 K HA 0.283 4.603 4.320 -0.000 0.000 0.206 99 K C -0.262 176.343 176.600 0.007 0.000 1.025 99 K CA -0.155 56.136 56.287 0.007 0.000 1.135 99 K CB 1.400 33.905 32.500 0.008 0.000 0.856 99 K HN 0.133 nan 8.250 nan 0.000 0.502 100 V N 1.787 121.705 119.914 0.007 0.000 2.481 100 V HA 0.193 4.312 4.120 -0.000 0.000 0.286 100 V C 0.192 176.289 176.094 0.005 0.000 1.042 100 V CA -0.315 61.989 62.300 0.007 0.000 0.928 100 V CB 1.678 33.506 31.823 0.007 0.000 0.986 100 V HN 0.110 nan 8.190 nan 0.000 0.462 101 T N 6.029 120.586 114.554 0.005 0.000 2.758 101 T HA 0.479 4.829 4.350 -0.000 0.000 0.285 101 T C -0.182 174.519 174.700 0.002 0.000 0.981 101 T CA -0.305 61.796 62.100 0.002 0.000 0.965 101 T CB 0.574 69.444 68.868 0.002 0.000 0.927 101 T HN 0.285 nan 8.240 nan 0.000 0.448 102 I N 3.316 123.886 120.570 -0.001 0.000 2.363 102 I HA 0.290 4.459 4.170 -0.000 0.000 0.292 102 I C 1.074 177.187 176.117 -0.007 0.000 1.075 102 I CA -1.007 60.291 61.300 -0.003 0.000 1.333 102 I CB -0.433 37.564 38.000 -0.005 0.000 1.415 102 I HN 0.671 nan 8.210 nan 0.000 0.502 103 A N 7.047 129.863 122.820 -0.006 0.000 2.546 103 A HA 0.106 4.426 4.320 -0.000 0.000 0.243 103 A C 0.998 178.572 177.584 -0.016 0.000 1.063 103 A CA 0.113 52.145 52.037 -0.009 0.000 0.757 103 A CB 0.067 19.063 19.000 -0.007 0.000 0.991 103 A HN 0.795 nan 8.150 nan 0.000 0.503 104 Q N 0.294 120.082 119.800 -0.018 0.000 2.489 104 Q HA -0.198 4.142 4.340 -0.000 0.000 0.259 104 Q C 1.033 177.011 176.000 -0.037 0.000 0.934 104 Q CA 1.328 57.114 55.803 -0.028 0.000 1.131 104 Q CB -2.100 26.619 28.738 -0.031 0.000 1.472 104 Q HN 1.264 nan 8.270 nan 0.000 0.560 105 G N -0.492 108.291 108.800 -0.028 0.000 2.539 105 G HA2 0.332 4.292 3.960 -0.000 0.000 0.215 105 G HA3 0.332 4.292 3.960 -0.000 0.000 0.215 105 G C 0.922 175.807 174.900 -0.025 0.000 1.141 105 G CA 1.084 46.166 45.100 -0.029 0.000 0.806 105 G HN 0.932 nan 8.290 nan 0.000 0.533 106 G N -0.948 107.841 108.800 -0.019 0.000 2.601 106 G HA2 0.099 4.058 3.960 -0.000 0.000 0.252 106 G HA3 0.099 4.058 3.960 -0.000 0.000 0.252 106 G C 0.091 174.986 174.900 -0.007 0.000 1.294 106 G CA 0.839 45.931 45.100 -0.013 0.000 0.912 106 G HN 1.587 nan 8.290 nan 0.000 0.574 107 V N -2.746 117.166 119.914 -0.004 0.000 3.141 107 V HA 0.834 4.954 4.120 -0.000 0.000 0.312 107 V C 0.667 176.763 176.094 0.003 0.000 1.157 107 V CA -1.256 61.044 62.300 -0.000 0.000 1.041 107 V CB 1.699 33.522 31.823 0.000 0.000 1.071 107 V HN 1.113 nan 8.190 nan 0.000 0.441 108 L N 1.986 123.212 121.223 0.005 0.000 2.410 108 L HA 0.376 4.716 4.340 -0.000 0.000 0.273 108 L C -2.071 174.803 176.870 0.006 0.000 1.152 108 L CA -1.259 53.586 54.840 0.007 0.000 0.855 108 L CB 0.436 42.499 42.059 0.007 0.000 1.129 108 L HN 0.537 nan 8.230 nan 0.000 0.463 109 P HA 0.073 nan 4.420 nan 0.000 0.261 109 P C -0.957 176.346 177.300 0.006 0.000 1.203 109 P CA 0.287 63.391 63.100 0.007 0.000 0.767 109 P CB 0.273 31.978 31.700 0.008 0.000 0.785 110 N N 3.404 122.107 118.700 0.004 0.000 2.839 110 N HA 0.279 5.019 4.740 -0.000 0.000 0.258 110 N C -1.752 173.760 175.510 0.003 0.000 1.150 110 N CA -0.303 52.749 53.050 0.004 0.000 0.957 110 N CB 0.665 39.154 38.487 0.004 0.000 1.560 110 N HN 0.100 nan 8.380 nan 0.000 0.588 111 I N 2.092 122.664 120.570 0.003 0.000 2.404 111 I HA 0.337 4.506 4.170 -0.000 0.000 0.293 111 I C 0.088 176.207 176.117 0.002 0.000 0.992 111 I CA -0.975 60.326 61.300 0.003 0.000 1.149 111 I CB 1.734 39.736 38.000 0.002 0.000 1.315 111 I HN 0.322 nan 8.210 nan 0.000 0.446 112 Q N 3.767 123.569 119.800 0.002 0.000 2.311 112 Q HA 0.115 4.455 4.340 -0.000 0.000 0.272 112 Q C 0.994 176.995 176.000 0.002 0.000 1.012 112 Q CA 0.010 55.814 55.803 0.002 0.000 0.891 112 Q CB 1.170 29.909 28.738 0.002 0.000 1.201 112 Q HN 0.867 nan 8.270 nan 0.000 0.391 113 A N 3.489 126.310 122.820 0.002 0.000 1.917 113 A HA -0.173 4.146 4.320 -0.000 0.000 0.219 113 A C 1.909 179.494 177.584 0.002 0.000 1.182 113 A CA 1.774 53.812 52.037 0.002 0.000 0.633 113 A CB -0.595 18.406 19.000 0.002 0.000 0.819 113 A HN 0.562 nan 8.150 nan 0.000 0.448 114 V N -0.087 119.828 119.914 0.001 0.000 2.828 114 V HA -0.170 3.950 4.120 -0.000 0.000 0.260 114 V C 2.003 178.098 176.094 0.001 0.000 1.101 114 V CA 1.962 64.263 62.300 0.001 0.000 1.123 114 V CB -0.440 31.384 31.823 0.001 0.000 0.704 114 V HN 0.576 nan 8.190 nan 0.000 0.493 115 L N -0.740 120.484 121.223 0.001 0.000 2.509 115 L HA 0.208 4.548 4.340 -0.000 0.000 0.222 115 L C 0.796 177.667 176.870 0.001 0.000 1.123 115 L CA 0.015 54.855 54.840 0.001 0.000 0.856 115 L CB -0.198 41.862 42.059 0.001 0.000 0.985 115 L HN 0.190 nan 8.230 nan 0.000 0.456 116 L N 1.212 122.436 121.223 0.001 0.000 2.417 116 L HA 0.240 4.579 4.340 -0.000 0.000 0.268 116 L C -1.316 175.554 176.870 0.001 0.000 1.158 116 L CA -1.688 53.153 54.840 0.001 0.000 0.819 116 L CB -0.272 41.788 42.059 0.002 0.000 1.112 116 L HN -0.000 nan 8.230 nan 0.000 0.458 117 P HA 0.000 nan 4.420 nan 0.000 0.216 117 P CA 0.000 63.101 63.100 0.001 0.000 0.800 117 P CB 0.000 31.701 31.700 0.001 0.000 0.726