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 1hq3_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 0.000 177.592 177.584 0.013 0.000 1.274 14 A CA 0.000 52.044 52.037 0.012 0.000 0.836 14 A CB 0.000 19.008 19.000 0.013 0.000 0.831 15 K N 1.321 121.730 120.400 0.013 0.000 2.412 15 K HA 0.269 4.589 4.320 0.000 0.000 0.201 15 K C 1.006 177.616 176.600 0.017 0.000 1.275 15 K CA 1.400 57.695 56.287 0.013 0.000 0.910 15 K CB 0.221 32.727 32.500 0.011 0.000 1.346 15 K HN 1.062 nan 8.250 nan 0.000 0.490 16 S N 0.651 116.362 115.700 0.018 0.000 2.600 16 S HA 0.187 4.657 4.470 0.000 0.000 0.265 16 S C 0.904 175.522 174.600 0.029 0.000 1.325 16 S CA -0.518 57.696 58.200 0.022 0.000 1.002 16 S CB 1.068 64.281 63.200 0.021 0.000 0.921 16 S HN 0.265 nan 8.310 nan 0.000 0.554 17 R N 1.019 121.541 120.500 0.037 0.000 2.096 17 R HA -0.057 4.283 4.340 0.000 0.000 0.235 17 R C 2.479 178.806 176.300 0.045 0.000 1.127 17 R CA 1.405 57.533 56.100 0.045 0.000 0.968 17 R CB -0.896 29.441 30.300 0.063 0.000 0.861 17 R HN 0.679 nan 8.270 nan 0.000 0.440 18 S N 0.672 116.400 115.700 0.046 0.000 2.356 18 S HA -0.158 4.312 4.470 0.000 0.000 0.223 18 S C 2.035 176.659 174.600 0.040 0.000 1.032 18 S CA 1.488 59.718 58.200 0.051 0.000 1.005 18 S CB -0.237 62.996 63.200 0.055 0.000 0.867 18 S HN 0.298 nan 8.310 nan 0.000 0.449 19 S N 0.835 116.555 115.700 0.032 0.000 2.359 19 S HA -0.095 4.375 4.470 0.000 0.000 0.224 19 S C 1.986 176.599 174.600 0.022 0.000 1.035 19 S CA 1.049 59.264 58.200 0.025 0.000 1.018 19 S CB -0.260 62.952 63.200 0.020 0.000 0.876 19 S HN 0.379 nan 8.310 nan 0.000 0.448 20 R N 0.168 120.681 120.500 0.023 0.000 2.152 20 R HA -0.030 4.310 4.340 0.000 0.000 0.232 20 R C 1.869 178.179 176.300 0.017 0.000 1.117 20 R CA 1.202 57.313 56.100 0.019 0.000 0.981 20 R CB -0.299 30.014 30.300 0.022 0.000 0.870 20 R HN 0.439 nan 8.270 nan 0.000 0.451 21 A N -0.843 121.989 122.820 0.020 0.000 2.238 21 A HA 0.231 4.551 4.320 0.000 0.000 0.210 21 A C 1.156 178.743 177.584 0.006 0.000 1.179 21 A CA 0.679 52.723 52.037 0.012 0.000 0.827 21 A CB 0.294 19.304 19.000 0.018 0.000 0.856 21 A HN 0.432 nan 8.150 nan 0.000 0.488 22 G N -0.797 108.011 108.800 0.013 0.000 2.160 22 G HA2 -0.190 3.770 3.960 0.000 0.000 0.244 22 G HA3 -0.190 3.770 3.960 0.000 0.000 0.244 22 G C -0.097 174.816 174.900 0.022 0.000 1.022 22 G CA 0.474 45.581 45.100 0.012 0.000 0.741 22 G HN 0.471 nan 8.290 nan 0.000 0.508 23 L N -1.563 119.683 121.223 0.038 0.000 2.319 23 L HA 0.649 4.989 4.340 0.000 0.000 0.267 23 L C 1.227 178.154 176.870 0.095 0.000 1.011 23 L CA -1.073 53.807 54.840 0.067 0.000 0.818 23 L CB 1.673 43.779 42.059 0.078 0.000 1.316 23 L HN 0.060 nan 8.230 nan 0.000 0.432 24 Q N 0.649 120.539 119.800 0.150 0.000 2.259 24 Q HA 0.246 4.586 4.340 0.000 0.000 0.201 24 Q C -0.109 176.003 176.000 0.188 0.000 0.938 24 Q CA 0.642 56.538 55.803 0.156 0.000 0.872 24 Q CB 0.212 29.064 28.738 0.191 0.000 0.971 24 Q HN 0.434 nan 8.270 nan 0.000 0.494 25 F N 2.655 122.611 119.950 0.010 0.000 2.518 25 F HA 0.139 4.666 4.527 0.000 0.000 0.359 25 F C -1.634 174.176 175.800 0.016 0.000 1.118 25 F CA -2.001 56.006 58.000 0.012 0.000 1.287 25 F CB 0.645 39.653 39.000 0.013 0.000 1.132 25 F HN 0.070 nan 8.300 nan 0.000 0.587 26 P HA -0.001 nan 4.420 nan 0.000 0.266 26 P C 0.596 177.947 177.300 0.085 0.000 1.419 26 P CA 0.250 63.374 63.100 0.041 0.000 1.112 26 P CB 0.652 32.340 31.700 -0.021 0.000 1.438 27 V N 4.258 124.226 119.914 0.090 0.000 2.295 27 V HA -0.200 3.920 4.120 0.000 0.000 0.246 27 V C 2.782 178.943 176.094 0.112 0.000 1.049 27 V CA 2.712 65.070 62.300 0.096 0.000 1.024 27 V CB -1.562 30.311 31.823 0.083 0.000 0.648 27 V HN 0.538 nan 8.190 nan 0.000 0.447 28 G N -0.487 108.369 108.800 0.094 0.000 2.446 28 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 28 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 28 G C 1.758 176.718 174.900 0.101 0.000 1.168 28 G CA 0.617 45.776 45.100 0.098 0.000 0.771 28 G HN 0.263 nan 8.290 nan 0.000 0.551 29 R N 0.110 120.653 120.500 0.072 0.000 2.081 29 R HA -0.030 4.310 4.340 0.000 0.000 0.235 29 R C 2.759 179.114 176.300 0.092 0.000 1.131 29 R CA 1.090 57.228 56.100 0.064 0.000 0.960 29 R CB -0.881 29.439 30.300 0.034 0.000 0.856 29 R HN 0.334 nan 8.270 nan 0.000 0.436 30 V N 0.311 120.287 119.914 0.104 0.000 2.427 30 V HA -0.224 3.896 4.120 0.000 0.000 0.248 30 V C 2.432 178.607 176.094 0.134 0.000 1.051 30 V CA 1.766 64.129 62.300 0.105 0.000 1.048 30 V CB -0.780 31.101 31.823 0.097 0.000 0.666 30 V HN 0.370 nan 8.190 nan 0.000 0.456 31 H N 0.844 119.944 119.070 0.049 0.000 2.353 31 H HA -0.156 4.400 4.556 0.000 0.000 0.300 31 H C 2.431 177.790 175.328 0.052 0.000 1.090 31 H CA 2.304 58.380 56.048 0.046 0.000 1.327 31 H CB -0.019 29.767 29.762 0.040 0.000 1.383 31 H HN 0.296 nan 8.280 nan 0.000 0.508 32 R N 0.688 121.306 120.500 0.196 0.000 2.081 32 R HA -0.051 4.289 4.340 0.000 0.000 0.235 32 R C 2.631 179.007 176.300 0.126 0.000 1.131 32 R CA 1.398 57.562 56.100 0.107 0.000 0.960 32 R CB -0.913 29.423 30.300 0.060 0.000 0.856 32 R HN 0.378 nan 8.270 nan 0.000 0.436 33 L N -0.117 121.185 121.223 0.132 0.000 2.141 33 L HA -0.091 4.249 4.340 0.000 0.000 0.209 33 L C 2.326 179.325 176.870 0.214 0.000 1.094 33 L CA 0.951 55.877 54.840 0.144 0.000 0.763 33 L CB -0.383 41.749 42.059 0.122 0.000 0.908 33 L HN 0.209 nan 8.230 nan 0.000 0.437 34 L N -0.651 120.689 121.223 0.196 0.000 2.056 34 L HA -0.182 4.158 4.340 0.000 0.000 0.207 34 L C 2.824 179.885 176.870 0.317 0.000 1.078 34 L CA 1.270 56.246 54.840 0.227 0.000 0.749 34 L CB -0.371 41.736 42.059 0.079 0.000 0.901 34 L HN 0.185 nan 8.230 nan 0.000 0.433 35 R N 0.004 120.647 120.500 0.239 0.000 2.075 35 R HA -0.172 4.168 4.340 0.000 0.000 0.232 35 R C 2.276 178.648 176.300 0.119 0.000 1.126 35 R CA 1.169 57.375 56.100 0.176 0.000 0.963 35 R CB -0.201 30.178 30.300 0.130 0.000 0.858 35 R HN 0.227 nan 8.270 nan 0.000 0.435 36 K N 0.441 120.907 120.400 0.110 0.000 2.365 36 K HA -0.055 4.265 4.320 0.000 0.000 0.199 36 K C 1.386 177.993 176.600 0.012 0.000 1.045 36 K CA 1.231 57.551 56.287 0.056 0.000 0.962 36 K CB 0.108 32.641 32.500 0.055 0.000 0.759 36 K HN 0.230 nan 8.250 nan 0.000 0.469 37 G N 0.826 109.646 108.800 0.033 0.000 3.181 37 G HA2 -0.052 3.908 3.960 0.000 0.000 0.219 37 G HA3 -0.052 3.908 3.960 0.000 0.000 0.219 37 G C -0.608 173.861 174.900 -0.719 0.000 1.182 37 G CA -0.157 44.779 45.100 -0.274 0.000 0.791 37 G HN 0.588 nan 8.290 nan 0.000 0.537 38 N N -1.554 116.926 118.700 -0.368 0.000 2.746 38 N HA -0.220 4.520 4.740 0.000 0.000 0.250 38 N C 0.056 175.314 175.510 -0.421 0.000 1.055 38 N CA 0.488 53.344 53.050 -0.324 0.000 0.699 38 N CB -1.378 36.931 38.487 -0.298 0.000 0.919 38 N HN 0.578 nan 8.380 nan 0.000 0.548 39 Y N -0.897 119.413 120.300 0.016 0.000 2.607 39 Y HA 0.595 5.145 4.550 0.000 0.000 0.276 39 Y C 1.163 177.069 175.900 0.009 0.000 1.117 39 Y CA 0.303 58.411 58.100 0.012 0.000 1.273 39 Y CB 0.784 39.252 38.460 0.014 0.000 1.282 39 Y HN 0.375 nan 8.280 nan 0.000 0.514 40 A N -0.474 122.439 122.820 0.155 0.000 2.586 40 A HA 0.285 4.605 4.320 0.000 0.000 0.291 40 A C 0.149 177.774 177.584 0.069 0.000 1.062 40 A CA -0.555 51.537 52.037 0.091 0.000 0.666 40 A CB 0.710 19.761 19.000 0.085 0.000 1.281 40 A HN 0.093 nan 8.150 nan 0.000 0.421 41 E N -0.186 120.042 120.200 0.047 0.000 2.051 41 E HA -0.131 4.219 4.350 0.000 0.000 0.192 41 E C 0.789 177.419 176.600 0.050 0.000 0.991 41 E CA 1.084 57.507 56.400 0.038 0.000 0.799 41 E CB 0.166 29.883 29.700 0.027 0.000 0.748 41 E HN 0.425 nan 8.360 nan 0.000 0.449 42 R N -0.264 120.269 120.500 0.056 0.000 2.807 42 R HA 0.416 4.756 4.340 0.000 0.000 0.276 42 R C -1.630 174.720 176.300 0.083 0.000 0.979 42 R CA -0.470 55.671 56.100 0.068 0.000 0.928 42 R CB 2.062 32.393 30.300 0.053 0.000 1.191 42 R HN -0.149 nan 8.270 nan 0.000 0.471 43 V N 2.449 122.438 119.914 0.124 0.000 2.443 43 V HA 0.401 4.521 4.120 0.000 0.000 0.293 43 V C 0.622 176.786 176.094 0.116 0.000 1.021 43 V CA -0.801 61.565 62.300 0.111 0.000 0.848 43 V CB 1.437 33.355 31.823 0.158 0.000 0.998 43 V HN 0.962 nan 8.190 nan 0.000 0.424 44 G N 2.790 111.601 108.800 0.019 0.000 2.594 44 G HA2 0.415 4.375 3.960 0.000 0.000 0.243 44 G HA3 0.415 4.375 3.960 0.000 0.000 0.243 44 G C 1.083 175.958 174.900 -0.042 0.000 1.229 44 G CA 0.224 45.337 45.100 0.021 0.000 0.843 44 G HN 1.028 nan 8.290 nan 0.000 0.578 45 A N 0.649 123.497 122.820 0.046 0.000 1.969 45 A HA 0.085 4.405 4.320 0.000 0.000 0.218 45 A C 2.503 180.064 177.584 -0.038 0.000 1.169 45 A CA 2.106 54.169 52.037 0.044 0.000 0.635 45 A CB -0.597 18.467 19.000 0.107 0.000 0.810 45 A HN 0.994 nan 8.150 nan 0.000 0.445 46 G N -0.821 107.966 108.800 -0.022 0.000 2.464 46 G HA2 0.144 4.104 3.960 0.000 0.000 0.217 46 G HA3 0.144 4.104 3.960 0.000 0.000 0.217 46 G C 1.639 176.534 174.900 -0.008 0.000 1.138 46 G CA 1.102 46.205 45.100 0.004 0.000 0.793 46 G HN 0.698 nan 8.290 nan 0.000 0.539 47 A N 2.091 124.861 122.820 -0.083 0.000 1.873 47 A HA -0.048 4.272 4.320 0.000 0.000 0.218 47 A C 1.036 178.578 177.584 -0.071 0.000 1.193 47 A CA 2.107 54.085 52.037 -0.099 0.000 0.629 47 A CB -1.215 17.694 19.000 -0.151 0.000 0.826 47 A HN 0.418 nan 8.150 nan 0.000 0.447 48 P HA -0.099 nan 4.420 nan 0.000 0.221 48 P C 1.697 179.003 177.300 0.010 0.000 1.150 48 P CA 1.946 64.995 63.100 -0.085 0.000 0.800 48 P CB -0.398 31.202 31.700 -0.166 0.000 0.787 49 V N -2.757 117.170 119.914 0.021 0.000 2.379 49 V HA -0.213 3.907 4.120 0.000 0.000 0.245 49 V C 2.517 178.648 176.094 0.061 0.000 1.044 49 V CA 1.192 63.519 62.300 0.045 0.000 1.036 49 V CB -2.053 29.793 31.823 0.038 0.000 0.664 49 V HN -0.086 nan 8.190 nan 0.000 0.453 50 Y N 0.482 120.758 120.300 -0.039 0.000 2.145 50 Y HA -0.168 4.382 4.550 0.000 0.000 0.286 50 Y C 2.427 178.303 175.900 -0.041 0.000 1.145 50 Y CA 2.341 60.416 58.100 -0.042 0.000 1.148 50 Y CB -0.034 38.397 38.460 -0.049 0.000 0.981 50 Y HN 0.370 nan 8.280 nan 0.000 0.507 51 L N 0.436 121.782 121.223 0.204 0.000 2.046 51 L HA -0.102 4.238 4.340 0.000 0.000 0.208 51 L C 2.363 179.267 176.870 0.057 0.000 1.077 51 L CA 2.119 57.026 54.840 0.112 0.000 0.747 51 L CB -1.291 40.790 42.059 0.038 0.000 0.896 51 L HN 0.221 nan 8.230 nan 0.000 0.432 52 A N -0.403 122.454 122.820 0.062 0.000 1.933 52 A HA -0.081 4.239 4.320 0.000 0.000 0.218 52 A C 2.454 180.022 177.584 -0.027 0.000 1.175 52 A CA 1.776 53.862 52.037 0.081 0.000 0.628 52 A CB -1.145 17.935 19.000 0.134 0.000 0.814 52 A HN 0.589 nan 8.150 nan 0.000 0.444 53 A N -0.628 122.162 122.820 -0.050 0.000 1.933 53 A HA 0.025 4.345 4.320 0.000 0.000 0.218 53 A C 2.212 179.723 177.584 -0.122 0.000 1.175 53 A CA 1.732 53.702 52.037 -0.112 0.000 0.628 53 A CB -0.810 18.086 19.000 -0.173 0.000 0.814 53 A HN 0.373 nan 8.150 nan 0.000 0.444 54 V N 0.186 120.048 119.914 -0.087 0.000 2.358 54 V HA -0.231 3.889 4.120 0.000 0.000 0.246 54 V C 2.550 178.602 176.094 -0.071 0.000 1.047 54 V CA 1.816 64.109 62.300 -0.013 0.000 1.035 54 V CB -0.760 31.095 31.823 0.052 0.000 0.658 54 V HN 0.567 nan 8.190 nan 0.000 0.452 55 L N -0.111 121.010 121.223 -0.169 0.000 2.042 55 L HA -0.232 4.108 4.340 0.000 0.000 0.210 55 L C 2.591 179.022 176.870 -0.732 0.000 1.076 55 L CA 2.163 56.809 54.840 -0.322 0.000 0.749 55 L CB -0.604 41.327 42.059 -0.213 0.000 0.893 55 L HN 0.428 nan 8.230 nan 0.000 0.432 56 E N -0.352 119.276 120.200 -0.954 0.000 2.077 56 E HA -0.283 4.067 4.350 0.000 0.000 0.193 56 E C 2.216 178.571 176.600 -0.408 0.000 0.989 56 E CA 1.334 57.132 56.400 -1.002 0.000 0.800 56 E CB -0.179 29.191 29.700 -0.551 0.000 0.746 56 E HN 0.454 nan 8.360 nan 0.000 0.452 57 Y N 1.072 121.187 120.300 -0.308 0.000 2.145 57 Y HA -0.153 4.397 4.550 -0.000 0.000 0.286 57 Y C 1.810 177.619 175.900 -0.152 0.000 1.145 57 Y CA 1.575 59.565 58.100 -0.184 0.000 1.148 57 Y CB -0.324 38.045 38.460 -0.151 0.000 0.981 57 Y HN 0.024 nan 8.280 nan 0.000 0.507 58 L N -0.647 120.265 121.223 -0.519 0.000 2.141 58 L HA -0.194 4.146 4.340 0.000 0.000 0.209 58 L C 2.321 178.978 176.870 -0.355 0.000 1.094 58 L CA 1.655 56.195 54.840 -0.500 0.000 0.763 58 L CB -0.814 41.113 42.059 -0.220 0.000 0.908 58 L HN 0.220 nan 8.230 nan 0.000 0.437 59 T N -0.129 114.246 114.554 -0.298 0.000 2.777 59 T HA -0.146 4.204 4.350 0.000 0.000 0.266 59 T C 2.036 176.651 174.700 -0.142 0.000 1.040 59 T CA 1.301 63.306 62.100 -0.159 0.000 1.141 59 T CB -0.165 68.653 68.868 -0.083 0.000 0.868 59 T HN 0.446 nan 8.240 nan 0.000 0.444 60 A N 1.570 124.274 122.820 -0.192 0.000 1.933 60 A HA -0.128 4.192 4.320 0.000 0.000 0.218 60 A C 2.309 179.793 177.584 -0.167 0.000 1.175 60 A CA 1.268 53.224 52.037 -0.135 0.000 0.628 60 A CB -0.389 18.548 19.000 -0.105 0.000 0.814 60 A HN 0.354 nan 8.150 nan 0.000 0.444 61 E N -0.455 119.562 120.200 -0.305 0.000 2.031 61 E HA -0.188 4.162 4.350 0.000 0.000 0.193 61 E C 1.985 178.500 176.600 -0.141 0.000 0.994 61 E CA 1.397 57.643 56.400 -0.256 0.000 0.800 61 E CB -0.366 29.097 29.700 -0.394 0.000 0.752 61 E HN 0.724 nan 8.360 nan 0.000 0.447 62 I N 0.702 121.193 120.570 -0.132 0.000 2.394 62 I HA -0.225 3.945 4.170 0.000 0.000 0.251 62 I C 2.233 178.326 176.117 -0.040 0.000 1.136 62 I CA 0.645 61.904 61.300 -0.069 0.000 1.425 62 I CB 0.091 38.058 38.000 -0.055 0.000 1.079 62 I HN 0.046 nan 8.210 nan 0.000 0.425 63 L N 0.451 121.649 121.223 -0.042 0.000 2.072 63 L HA -0.192 4.148 4.340 0.000 0.000 0.205 63 L C 2.517 179.374 176.870 -0.021 0.000 1.079 63 L CA 1.410 56.240 54.840 -0.017 0.000 0.752 63 L CB -0.655 41.400 42.059 -0.006 0.000 0.906 63 L HN 0.289 nan 8.230 nan 0.000 0.436 64 E N 1.113 121.292 120.200 -0.034 0.000 2.038 64 E HA -0.232 4.118 4.350 0.000 0.000 0.195 64 E C 2.106 178.690 176.600 -0.027 0.000 1.000 64 E CA 1.699 58.082 56.400 -0.029 0.000 0.803 64 E CB -0.405 29.275 29.700 -0.033 0.000 0.750 64 E HN 0.393 nan 8.360 nan 0.000 0.448 65 L N -0.149 121.057 121.223 -0.028 0.000 2.141 65 L HA -0.010 4.330 4.340 0.000 0.000 0.209 65 L C 2.548 179.410 176.870 -0.013 0.000 1.094 65 L CA 0.950 55.778 54.840 -0.020 0.000 0.763 65 L CB -0.524 41.523 42.059 -0.019 0.000 0.908 65 L HN 0.261 nan 8.230 nan 0.000 0.437 66 A N 0.272 123.090 122.820 -0.003 0.000 1.970 66 A HA -0.004 4.316 4.320 0.000 0.000 0.216 66 A C 2.399 179.967 177.584 -0.027 0.000 1.170 66 A CA 1.283 53.334 52.037 0.023 0.000 0.645 66 A CB -0.963 18.070 19.000 0.056 0.000 0.816 66 A HN 0.401 nan 8.150 nan 0.000 0.447 67 G N 0.209 108.989 108.800 -0.034 0.000 2.418 67 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 67 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 67 G C 1.416 176.265 174.900 -0.086 0.000 1.158 67 G CA 1.089 46.153 45.100 -0.060 0.000 0.771 67 G HN 0.703 nan 8.290 nan 0.000 0.545 68 N N 0.888 119.552 118.700 -0.061 0.000 2.084 68 N HA -0.076 4.664 4.740 0.000 0.000 0.190 68 N C 2.599 178.060 175.510 -0.083 0.000 1.030 68 N CA 0.861 53.877 53.050 -0.058 0.000 0.849 68 N CB -0.183 38.283 38.487 -0.035 0.000 1.012 68 N HN 0.342 nan 8.380 nan 0.000 0.423 69 A N 1.324 124.095 122.820 -0.082 0.000 1.940 69 A HA -0.060 4.260 4.320 0.000 0.000 0.219 69 A C 2.345 179.779 177.584 -0.251 0.000 1.176 69 A CA 1.708 53.693 52.037 -0.088 0.000 0.631 69 A CB -0.792 18.207 19.000 -0.002 0.000 0.814 69 A HN 0.369 nan 8.150 nan 0.000 0.446 70 A N -0.098 122.437 122.820 -0.475 0.000 1.877 70 A HA -0.185 4.135 4.320 0.000 0.000 0.216 70 A C 2.247 179.643 177.584 -0.313 0.000 1.186 70 A CA 1.605 53.178 52.037 -0.772 0.000 0.620 70 A CB -0.480 18.161 19.000 -0.599 0.000 0.822 70 A HN 0.563 nan 8.150 nan 0.000 0.443 71 R N -0.339 120.050 120.500 -0.185 0.000 2.081 71 R HA -0.115 4.225 4.340 0.000 0.000 0.235 71 R C 1.350 177.605 176.300 -0.075 0.000 1.131 71 R CA 1.335 57.374 56.100 -0.101 0.000 0.960 71 R CB -0.457 29.801 30.300 -0.070 0.000 0.856 71 R HN 0.426 nan 8.270 nan 0.000 0.436 72 D N 0.370 120.727 120.400 -0.073 0.000 2.354 72 D HA -0.107 4.533 4.640 0.000 0.000 0.216 72 D C 0.515 176.799 176.300 -0.026 0.000 0.970 72 D CA 1.008 54.984 54.000 -0.040 0.000 0.905 72 D CB -0.080 40.703 40.800 -0.029 0.000 0.903 72 D HN 0.206 nan 8.370 nan 0.000 0.508 73 N N -0.046 118.631 118.700 -0.038 0.000 2.238 73 N HA 0.015 4.755 4.740 0.000 0.000 0.235 73 N C 0.134 175.641 175.510 -0.005 0.000 1.209 73 N CA -0.105 52.943 53.050 -0.002 0.000 0.879 73 N CB 0.897 39.411 38.487 0.044 0.000 1.136 73 N HN 0.107 nan 8.380 nan 0.000 0.517 74 K N 0.702 121.087 120.400 -0.024 0.000 3.129 74 K HA -0.173 4.147 4.320 0.000 0.000 0.273 74 K C -0.784 175.807 176.600 -0.015 0.000 1.123 74 K CA 0.935 57.211 56.287 -0.018 0.000 0.800 74 K CB -0.505 31.992 32.500 -0.005 0.000 1.238 74 K HN 0.010 nan 8.250 nan 0.000 0.492 75 K N -0.176 120.203 120.400 -0.036 0.000 2.118 75 K HA 0.239 4.559 4.320 0.000 0.000 0.254 75 K C 1.108 177.684 176.600 -0.040 0.000 0.961 75 K CA 0.085 56.362 56.287 -0.016 0.000 0.876 75 K CB 1.646 34.159 32.500 0.021 0.000 1.077 75 K HN 0.257 nan 8.250 nan 0.000 0.440 76 T N -2.011 112.538 114.554 -0.009 0.000 3.084 76 T HA 0.225 4.575 4.350 0.000 0.000 0.270 76 T C 0.392 175.095 174.700 0.004 0.000 1.008 76 T CA -0.326 61.767 62.100 -0.012 0.000 0.900 76 T CB 0.275 69.141 68.868 -0.003 0.000 1.084 76 T HN 0.457 nan 8.240 nan 0.000 0.538 77 R N 0.793 121.310 120.500 0.029 0.000 2.532 77 R HA 0.623 4.963 4.340 0.000 0.000 0.297 77 R C -1.237 175.145 176.300 0.136 0.000 0.984 77 R CA -0.883 55.253 56.100 0.060 0.000 0.884 77 R CB 1.251 31.586 30.300 0.058 0.000 1.182 77 R HN 0.274 nan 8.270 nan 0.000 0.442 78 I N 6.620 127.271 120.570 0.134 0.000 2.496 78 I HA 0.191 4.361 4.170 0.000 0.000 0.285 78 I C 0.508 176.748 176.117 0.205 0.000 1.080 78 I CA -0.005 61.454 61.300 0.265 0.000 1.404 78 I CB 0.694 38.772 38.000 0.129 0.000 1.403 78 I HN 0.537 nan 8.210 nan 0.000 0.539 79 I N 3.777 124.447 120.570 0.165 0.000 3.108 79 I HA 0.508 4.678 4.170 0.000 0.000 0.312 79 I C -2.294 173.744 176.117 -0.133 0.000 1.095 79 I CA -2.352 58.904 61.300 -0.072 0.000 1.000 79 I CB 1.397 39.294 38.000 -0.172 0.000 1.229 79 I HN 0.217 nan 8.210 nan 0.000 0.454 80 P HA -0.225 nan 4.420 nan 0.000 0.217 80 P C 1.447 178.684 177.300 -0.104 0.000 1.151 80 P CA 1.566 64.621 63.100 -0.073 0.000 0.849 80 P CB -0.043 31.623 31.700 -0.056 0.000 0.787 81 R N -0.642 119.738 120.500 -0.200 0.000 2.103 81 R HA -0.200 4.140 4.340 0.000 0.000 0.242 81 R C 2.179 178.404 176.300 -0.125 0.000 1.142 81 R CA 1.840 57.824 56.100 -0.194 0.000 0.960 81 R CB -1.442 28.696 30.300 -0.270 0.000 0.858 81 R HN 0.332 nan 8.270 nan 0.000 0.439 82 H N -0.073 118.995 119.070 -0.002 0.000 2.428 82 H HA -0.007 4.549 4.556 -0.000 0.000 0.296 82 H C 2.039 177.364 175.328 -0.005 0.000 1.062 82 H CA 1.484 57.530 56.048 -0.004 0.000 1.350 82 H CB -0.245 29.515 29.762 -0.003 0.000 1.403 82 H HN 0.230 nan 8.280 nan 0.000 0.533 83 L N 0.415 121.689 121.223 0.086 0.000 2.056 83 L HA -0.194 4.146 4.340 0.000 0.000 0.207 83 L C 2.733 179.619 176.870 0.027 0.000 1.078 83 L CA 1.272 56.139 54.840 0.046 0.000 0.749 83 L CB -0.288 41.785 42.059 0.024 0.000 0.901 83 L HN 0.202 nan 8.230 nan 0.000 0.433 84 Q N 0.537 120.345 119.800 0.015 0.000 2.079 84 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 84 Q C 2.152 178.163 176.000 0.018 0.000 0.974 84 Q CA 1.662 57.470 55.803 0.008 0.000 0.840 84 Q CB -0.246 28.489 28.738 -0.005 0.000 0.898 84 Q HN 0.440 nan 8.270 nan 0.000 0.430 85 L N -0.196 121.047 121.223 0.034 0.000 2.046 85 L HA -0.137 4.203 4.340 0.000 0.000 0.208 85 L C 2.463 179.351 176.870 0.030 0.000 1.077 85 L CA 1.042 55.905 54.840 0.039 0.000 0.747 85 L CB -0.806 41.295 42.059 0.069 0.000 0.896 85 L HN 0.364 nan 8.230 nan 0.000 0.432 86 A N 0.358 123.199 122.820 0.034 0.000 1.877 86 A HA -0.196 4.124 4.320 0.000 0.000 0.216 86 A C 2.193 179.781 177.584 0.007 0.000 1.186 86 A CA 1.668 53.716 52.037 0.018 0.000 0.620 86 A CB -0.652 18.358 19.000 0.017 0.000 0.822 86 A HN 0.353 nan 8.150 nan 0.000 0.443 87 I N -1.480 119.094 120.570 0.007 0.000 2.202 87 I HA -0.186 3.984 4.170 0.000 0.000 0.242 87 I C 2.590 178.709 176.117 0.003 0.000 1.091 87 I CA 1.243 62.544 61.300 0.001 0.000 1.368 87 I CB -0.202 37.798 38.000 0.001 0.000 1.058 87 I HN 0.120 nan 8.210 nan 0.000 0.410 88 R N 0.806 121.310 120.500 0.006 0.000 2.235 88 R HA -0.053 4.287 4.340 0.000 0.000 0.213 88 R C 1.500 177.804 176.300 0.006 0.000 1.059 88 R CA 0.966 57.069 56.100 0.006 0.000 0.997 88 R CB -0.641 29.663 30.300 0.007 0.000 0.884 88 R HN 0.432 nan 8.270 nan 0.000 0.462 89 N N -0.516 118.188 118.700 0.007 0.000 2.353 89 N HA -0.030 4.710 4.740 0.000 0.000 0.185 89 N C -0.647 174.865 175.510 0.004 0.000 1.098 89 N CA 0.066 53.120 53.050 0.006 0.000 0.872 89 N CB 0.401 38.893 38.487 0.008 0.000 0.970 89 N HN 0.060 nan 8.380 nan 0.000 0.467 90 D N 0.127 120.529 120.400 0.003 0.000 2.349 90 D HA 0.084 4.724 4.640 0.000 0.000 0.232 90 D C 0.647 176.949 176.300 0.003 0.000 1.071 90 D CA -0.322 53.679 54.000 0.002 0.000 0.832 90 D CB 1.231 42.029 40.800 -0.002 0.000 1.086 90 D HN -0.026 nan 8.370 nan 0.000 0.504 91 E N 2.330 122.533 120.200 0.005 0.000 2.085 91 E HA -0.222 4.128 4.350 0.000 0.000 0.194 91 E C 1.041 177.646 176.600 0.007 0.000 0.994 91 E CA 1.215 57.618 56.400 0.006 0.000 0.801 91 E CB 0.347 30.052 29.700 0.007 0.000 0.743 91 E HN 0.516 nan 8.360 nan 0.000 0.453 92 E N 0.376 120.581 120.200 0.009 0.000 2.047 92 E HA -0.159 4.191 4.350 0.000 0.000 0.191 92 E C 2.362 178.967 176.600 0.007 0.000 0.987 92 E CA 0.726 57.133 56.400 0.012 0.000 0.799 92 E CB -0.302 29.410 29.700 0.021 0.000 0.752 92 E HN 0.381 nan 8.360 nan 0.000 0.449 93 L N 1.455 122.678 121.223 0.000 0.000 2.093 93 L HA -0.141 4.199 4.340 0.000 0.000 0.208 93 L C 2.488 179.357 176.870 -0.002 0.000 1.085 93 L CA 0.883 55.719 54.840 -0.006 0.000 0.755 93 L CB -0.509 41.540 42.059 -0.016 0.000 0.904 93 L HN 0.211 nan 8.230 nan 0.000 0.435 94 N N 0.469 119.170 118.700 0.001 0.000 2.149 94 N HA -0.218 4.522 4.740 0.000 0.000 0.188 94 N C 1.763 177.275 175.510 0.004 0.000 1.019 94 N CA 1.264 54.316 53.050 0.003 0.000 0.857 94 N CB 0.168 38.657 38.487 0.004 0.000 0.997 94 N HN 0.382 nan 8.380 nan 0.000 0.426 95 K N 0.403 120.807 120.400 0.005 0.000 2.031 95 K HA -0.106 4.214 4.320 0.000 0.000 0.205 95 K C 2.068 178.673 176.600 0.007 0.000 1.049 95 K CA 0.619 56.910 56.287 0.007 0.000 0.939 95 K CB -0.218 32.287 32.500 0.008 0.000 0.717 95 K HN 0.087 nan 8.250 nan 0.000 0.438 96 L N 1.207 122.434 121.223 0.007 0.000 2.042 96 L HA -0.112 4.228 4.340 0.000 0.000 0.210 96 L C 1.229 178.102 176.870 0.006 0.000 1.076 96 L CA 1.771 56.616 54.840 0.007 0.000 0.749 96 L CB -0.113 41.949 42.059 0.006 0.000 0.893 96 L HN 0.099 nan 8.230 nan 0.000 0.432 97 L N -0.383 120.842 121.223 0.003 0.000 3.034 97 L HA 0.288 4.628 4.340 0.000 0.000 0.245 97 L C 1.830 178.703 176.870 0.004 0.000 1.295 97 L CA 0.235 55.077 54.840 0.004 0.000 1.068 97 L CB -0.567 41.493 42.059 0.001 0.000 1.426 97 L HN 0.284 nan 8.230 nan 0.000 0.531 98 G N 0.262 109.065 108.800 0.005 0.000 2.470 98 G HA2 -0.149 3.811 3.960 0.000 0.000 0.220 98 G HA3 -0.149 3.811 3.960 0.000 0.000 0.220 98 G C 1.341 176.244 174.900 0.005 0.000 1.121 98 G CA 0.380 45.483 45.100 0.005 0.000 0.766 98 G HN 0.221 nan 8.290 nan 0.000 0.553 99 K N 0.463 120.866 120.400 0.006 0.000 2.514 99 K HA 0.312 4.632 4.320 0.000 0.000 0.207 99 K C -0.448 176.156 176.600 0.006 0.000 1.035 99 K CA -0.168 56.123 56.287 0.006 0.000 1.113 99 K CB 1.479 33.983 32.500 0.007 0.000 0.846 99 K HN 0.127 nan 8.250 nan 0.000 0.491 100 V N 1.486 121.403 119.914 0.006 0.000 2.472 100 V HA 0.262 4.382 4.120 0.000 0.000 0.290 100 V C 0.119 176.215 176.094 0.004 0.000 1.037 100 V CA -0.378 61.926 62.300 0.006 0.000 0.908 100 V CB 1.816 33.643 31.823 0.006 0.000 0.985 100 V HN 0.109 nan 8.190 nan 0.000 0.454 101 T N 5.944 120.501 114.554 0.004 0.000 2.770 101 T HA 0.551 4.901 4.350 0.000 0.000 0.283 101 T C -0.167 174.533 174.700 0.001 0.000 0.988 101 T CA -0.158 61.943 62.100 0.002 0.000 0.957 101 T CB 0.690 69.559 68.868 0.001 0.000 0.930 101 T HN 0.371 nan 8.240 nan 0.000 0.443 102 I N 3.264 123.833 120.570 -0.002 0.000 2.291 102 I HA 0.355 4.525 4.170 0.000 0.000 0.290 102 I C 1.017 177.129 176.117 -0.008 0.000 1.050 102 I CA -0.904 60.394 61.300 -0.004 0.000 1.245 102 I CB 0.720 38.717 38.000 -0.005 0.000 1.405 102 I HN 0.666 nan 8.210 nan 0.000 0.478 103 A N 6.485 129.301 122.820 -0.007 0.000 2.565 103 A HA 0.016 4.336 4.320 0.000 0.000 0.237 103 A C 1.004 178.578 177.584 -0.016 0.000 1.053 103 A CA 0.200 52.231 52.037 -0.009 0.000 0.755 103 A CB 0.111 19.107 19.000 -0.007 0.000 0.980 103 A HN 0.834 nan 8.150 nan 0.000 0.506 104 Q N 0.102 119.891 119.800 -0.019 0.000 2.494 104 Q HA -0.207 4.133 4.340 0.000 0.000 0.266 104 Q C 0.988 176.966 176.000 -0.037 0.000 1.053 104 Q CA 1.394 57.181 55.803 -0.027 0.000 1.029 104 Q CB -2.039 26.680 28.738 -0.031 0.000 1.423 104 Q HN 1.270 nan 8.270 nan 0.000 0.516 105 G N -0.975 107.807 108.800 -0.029 0.000 2.719 105 G HA2 0.383 4.343 3.960 0.000 0.000 0.211 105 G HA3 0.383 4.343 3.960 0.000 0.000 0.211 105 G C 0.868 175.752 174.900 -0.027 0.000 1.140 105 G CA 1.005 46.085 45.100 -0.033 0.000 0.790 105 G HN 0.895 nan 8.290 nan 0.000 0.529 106 G N -0.802 107.985 108.800 -0.020 0.000 2.645 106 G HA2 0.096 4.056 3.960 0.000 0.000 0.246 106 G HA3 0.096 4.056 3.960 0.000 0.000 0.246 106 G C 0.132 175.027 174.900 -0.009 0.000 1.322 106 G CA 0.619 45.710 45.100 -0.015 0.000 0.898 106 G HN 1.520 nan 8.290 nan 0.000 0.573 107 V N -2.619 117.292 119.914 -0.005 0.000 3.158 107 V HA 0.849 4.969 4.120 0.000 0.000 0.315 107 V C 0.767 176.862 176.094 0.002 0.000 1.148 107 V CA -1.277 61.022 62.300 -0.001 0.000 1.042 107 V CB 1.719 33.541 31.823 -0.001 0.000 1.101 107 V HN 1.059 nan 8.190 nan 0.000 0.448 108 L N 1.930 123.155 121.223 0.004 0.000 2.367 108 L HA 0.408 4.748 4.340 0.000 0.000 0.275 108 L C -2.096 174.777 176.870 0.006 0.000 1.129 108 L CA -1.314 53.530 54.840 0.007 0.000 0.839 108 L CB 0.952 43.015 42.059 0.007 0.000 1.133 108 L HN 0.562 nan 8.230 nan 0.000 0.453 109 P HA 0.126 nan 4.420 nan 0.000 0.266 109 P C -1.108 176.195 177.300 0.005 0.000 1.215 109 P CA 0.149 63.253 63.100 0.006 0.000 0.763 109 P CB 0.390 32.095 31.700 0.008 0.000 0.806 110 N N 3.151 121.853 118.700 0.004 0.000 2.929 110 N HA 0.254 4.994 4.740 0.000 0.000 0.245 110 N C -1.832 173.680 175.510 0.003 0.000 1.081 110 N CA -0.328 52.724 53.050 0.004 0.000 1.048 110 N CB 0.682 39.171 38.487 0.004 0.000 1.629 110 N HN 0.090 nan 8.380 nan 0.000 0.598 111 I N 1.953 122.525 120.570 0.003 0.000 2.441 111 I HA 0.358 4.528 4.170 0.000 0.000 0.295 111 I C 0.079 176.197 176.117 0.002 0.000 0.994 111 I CA -1.038 60.263 61.300 0.002 0.000 1.144 111 I CB 1.816 39.818 38.000 0.002 0.000 1.314 111 I HN 0.351 nan 8.210 nan 0.000 0.445 112 Q N 3.586 123.387 119.800 0.002 0.000 2.300 112 Q HA 0.082 4.422 4.340 0.000 0.000 0.280 112 Q C 1.042 177.043 176.000 0.002 0.000 1.033 112 Q CA 0.066 55.870 55.803 0.002 0.000 0.903 112 Q CB 1.058 29.797 28.738 0.002 0.000 1.195 112 Q HN 0.877 nan 8.270 nan 0.000 0.386 113 A N 3.666 126.487 122.820 0.002 0.000 1.903 113 A HA -0.195 4.125 4.320 0.000 0.000 0.219 113 A C 1.906 179.491 177.584 0.001 0.000 1.191 113 A CA 1.925 53.963 52.037 0.002 0.000 0.638 113 A CB -0.690 18.311 19.000 0.002 0.000 0.823 113 A HN 0.578 nan 8.150 nan 0.000 0.451 114 V N -0.075 119.840 119.914 0.001 0.000 2.828 114 V HA -0.171 3.949 4.120 0.000 0.000 0.260 114 V C 1.991 178.086 176.094 0.001 0.000 1.101 114 V CA 1.951 64.252 62.300 0.001 0.000 1.123 114 V CB -0.448 31.375 31.823 0.001 0.000 0.704 114 V HN 0.565 nan 8.190 nan 0.000 0.493 115 L N -0.803 120.421 121.223 0.001 0.000 2.446 115 L HA 0.194 4.534 4.340 0.000 0.000 0.219 115 L C 0.898 177.769 176.870 0.001 0.000 1.116 115 L CA 0.073 54.914 54.840 0.001 0.000 0.844 115 L CB -0.158 41.902 42.059 0.001 0.000 0.970 115 L HN 0.222 nan 8.230 nan 0.000 0.457 116 L N 1.087 122.311 121.223 0.001 0.000 2.436 116 L HA 0.213 4.553 4.340 0.000 0.000 0.265 116 L C -1.321 175.550 176.870 0.001 0.000 1.168 116 L CA -1.583 53.258 54.840 0.001 0.000 0.815 116 L CB -0.220 41.840 42.059 0.002 0.000 1.109 116 L HN -0.003 nan 8.230 nan 0.000 0.462 117 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