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 3hi9_1_C DATA FIRST_RESID 18 DATA SEQUENCE GRTNLIVNYL PQNMTQDELR SLFSSIGEVE SAKLIRDKVA GHSLGYGFVN DATA SEQUENCE YVTAKDAERA INTLNGLRLQ SKTIKVSYA 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 18 G C 0.000 174.886 174.900 -0.024 0.000 0.946 18 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 19 R N 0.305 120.753 120.500 -0.087 0.000 2.491 19 R HA 0.447 4.787 4.340 0.000 0.000 0.283 19 R C 1.325 177.702 176.300 0.129 0.000 1.072 19 R CA 0.701 56.761 56.100 -0.067 0.000 1.048 19 R CB 0.799 30.882 30.300 -0.362 0.000 0.983 19 R HN 0.678 nan 8.270 nan 0.000 0.450 20 T N -2.124 112.535 114.554 0.174 0.000 2.969 20 T HA 0.056 4.406 4.350 0.000 0.000 0.258 20 T C 0.416 175.280 174.700 0.273 0.000 0.962 20 T CA -0.366 61.875 62.100 0.236 0.000 0.903 20 T CB 0.205 69.175 68.868 0.171 0.000 1.177 20 T HN 0.315 nan 8.240 nan 0.000 0.511 21 N N 1.486 120.326 118.700 0.235 0.000 2.434 21 N HA 0.514 5.254 4.740 0.000 0.000 0.272 21 N C -0.995 174.659 175.510 0.240 0.000 1.040 21 N CA -0.646 52.523 53.050 0.198 0.000 0.956 21 N CB 0.577 39.148 38.487 0.140 0.000 1.108 21 N HN 0.393 nan 8.380 nan 0.000 0.481 22 L N 2.785 124.104 121.223 0.160 0.000 2.333 22 L HA 0.593 4.934 4.340 0.000 0.000 0.269 22 L C 0.034 176.918 176.870 0.024 0.000 1.010 22 L CA -1.066 53.818 54.840 0.073 0.000 0.818 22 L CB 1.973 44.026 42.059 -0.009 0.000 1.306 22 L HN 0.422 nan 8.230 nan 0.000 0.430 23 I N 1.753 122.297 120.570 -0.043 0.000 2.412 23 I HA 0.486 4.656 4.170 0.000 0.000 0.296 23 I C -1.018 174.957 176.117 -0.235 0.000 0.987 23 I CA -0.642 60.512 61.300 -0.243 0.000 1.180 23 I CB 1.737 39.613 38.000 -0.207 0.000 1.340 23 I HN 0.240 nan 8.210 nan 0.000 0.455 24 V N 7.602 127.332 119.914 -0.307 0.000 2.378 24 V HA 0.469 4.589 4.120 0.000 0.000 0.288 24 V C -0.193 175.789 176.094 -0.187 0.000 1.016 24 V CA -0.772 61.412 62.300 -0.193 0.000 0.840 24 V CB 1.230 32.932 31.823 -0.201 0.000 0.994 24 V HN 0.702 nan 8.190 nan 0.000 0.431 25 N N 2.684 121.244 118.700 -0.233 0.000 2.459 25 N HA 0.502 5.242 4.740 0.000 0.000 0.288 25 N C -0.561 174.735 175.510 -0.357 0.000 1.186 25 N CA -0.482 52.297 53.050 -0.452 0.000 0.917 25 N CB 1.384 39.314 38.487 -0.929 0.000 1.219 25 N HN 0.661 nan 8.380 nan 0.000 0.525 26 Y N -1.779 118.535 120.300 0.023 0.000 3.689 26 Y HA -0.198 4.352 4.550 0.000 0.000 0.221 26 Y C 0.006 175.927 175.900 0.034 0.000 1.247 26 Y CA -0.091 58.023 58.100 0.022 0.000 1.671 26 Y CB -2.444 36.021 38.460 0.009 0.000 1.521 26 Y HN 0.362 nan 8.280 nan 0.000 0.632 27 L N 1.898 123.191 121.223 0.116 0.000 2.439 27 L HA 0.317 4.657 4.340 0.000 0.000 0.269 27 L C -1.560 175.363 176.870 0.089 0.000 1.179 27 L CA -1.847 53.050 54.840 0.094 0.000 0.828 27 L CB 0.368 42.462 42.059 0.058 0.000 1.106 27 L HN -0.140 nan 8.230 nan 0.000 0.467 28 P HA 0.024 nan 4.420 nan 0.000 0.269 28 P C 0.007 177.336 177.300 0.048 0.000 1.215 28 P CA -0.394 62.739 63.100 0.055 0.000 0.780 28 P CB 0.516 32.242 31.700 0.043 0.000 0.898 29 Q N 1.747 121.571 119.800 0.039 0.000 2.181 29 Q HA -0.170 4.170 4.340 0.000 0.000 0.205 29 Q C 1.249 177.272 176.000 0.039 0.000 0.980 29 Q CA 1.745 57.569 55.803 0.035 0.000 0.862 29 Q CB -0.575 28.171 28.738 0.013 0.000 0.905 29 Q HN 0.684 nan 8.270 nan 0.000 0.429 30 N N -1.267 117.452 118.700 0.033 0.000 2.322 30 N HA 0.036 4.776 4.740 0.000 0.000 0.194 30 N C 0.565 176.094 175.510 0.032 0.000 1.126 30 N CA -0.192 52.877 53.050 0.033 0.000 0.845 30 N CB 0.044 38.547 38.487 0.027 0.000 0.976 30 N HN 0.091 nan 8.380 nan 0.000 0.475 31 M N 3.096 122.716 119.600 0.034 0.000 2.194 31 M HA 0.056 4.536 4.480 0.000 0.000 0.347 31 M C 0.062 176.379 176.300 0.027 0.000 1.439 31 M CA -0.120 55.200 55.300 0.033 0.000 1.131 31 M CB 0.678 33.303 32.600 0.042 0.000 1.733 31 M HN 0.152 nan 8.290 nan 0.000 0.467 32 T N 1.188 115.756 114.554 0.023 0.000 2.847 32 T HA 0.151 4.501 4.350 0.000 0.000 0.279 32 T C 0.693 175.398 174.700 0.009 0.000 0.984 32 T CA -0.557 61.552 62.100 0.015 0.000 0.988 32 T CB 1.241 70.117 68.868 0.013 0.000 1.040 32 T HN 0.863 nan 8.240 nan 0.000 0.528 33 Q N -0.029 119.769 119.800 -0.003 0.000 2.124 33 Q HA -0.184 4.157 4.340 0.000 0.000 0.202 33 Q C 1.400 177.399 176.000 -0.001 0.000 0.977 33 Q CA 1.846 57.641 55.803 -0.013 0.000 0.850 33 Q CB -0.226 28.497 28.738 -0.024 0.000 0.901 33 Q HN 0.734 nan 8.270 nan 0.000 0.429 34 D N 0.474 120.876 120.400 0.004 0.000 2.117 34 D HA -0.170 4.470 4.640 0.000 0.000 0.197 34 D C 1.591 177.906 176.300 0.024 0.000 0.987 34 D CA 1.305 55.311 54.000 0.010 0.000 0.829 34 D CB -0.050 40.755 40.800 0.007 0.000 0.961 34 D HN 0.448 nan 8.370 nan 0.000 0.460 35 E N 0.048 120.264 120.200 0.028 0.000 2.072 35 E HA -0.138 4.212 4.350 0.000 0.000 0.191 35 E C 2.081 178.723 176.600 0.071 0.000 0.985 35 E CA 0.199 56.623 56.400 0.040 0.000 0.801 35 E CB -0.050 29.670 29.700 0.034 0.000 0.750 35 E HN 0.082 nan 8.360 nan 0.000 0.452 36 L N 1.443 122.712 121.223 0.076 0.000 1.989 36 L HA -0.218 4.122 4.340 0.000 0.000 0.211 36 L C 2.376 179.351 176.870 0.174 0.000 1.071 36 L CA 1.874 56.792 54.840 0.131 0.000 0.749 36 L CB -0.329 41.755 42.059 0.042 0.000 0.890 36 L HN -0.065 nan 8.230 nan 0.000 0.431 37 R N -1.099 119.446 120.500 0.075 0.000 2.105 37 R HA -0.156 4.184 4.340 0.000 0.000 0.239 37 R C 2.255 178.614 176.300 0.098 0.000 1.135 37 R CA 1.653 57.790 56.100 0.061 0.000 0.967 37 R CB -0.230 30.075 30.300 0.008 0.000 0.861 37 R HN 0.477 nan 8.270 nan 0.000 0.442 38 S N 1.015 116.762 115.700 0.078 0.000 2.356 38 S HA -0.158 4.312 4.470 0.000 0.000 0.223 38 S C 1.727 176.361 174.600 0.057 0.000 1.032 38 S CA 1.167 59.401 58.200 0.057 0.000 1.005 38 S CB -0.349 62.873 63.200 0.036 0.000 0.867 38 S HN 0.268 nan 8.310 nan 0.000 0.449 39 L N 0.985 122.247 121.223 0.065 0.000 2.013 39 L HA -0.085 4.255 4.340 0.000 0.000 0.212 39 L C 1.761 178.538 176.870 -0.155 0.000 1.073 39 L CA 1.918 56.729 54.840 -0.048 0.000 0.753 39 L CB -0.851 41.178 42.059 -0.050 0.000 0.890 39 L HN 0.251 nan 8.230 nan 0.000 0.432 40 F N -1.140 118.830 119.950 0.032 0.000 2.456 40 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 40 F C 2.509 178.377 175.800 0.113 0.000 1.104 40 F CA 0.998 59.050 58.000 0.086 0.000 1.435 40 F CB -0.677 38.317 39.000 -0.010 0.000 1.078 40 F HN 0.004 nan 8.300 nan 0.000 0.546 41 S N -0.542 115.256 115.700 0.163 0.000 2.453 41 S HA -0.151 4.319 4.470 0.000 0.000 0.231 41 S C 2.264 176.925 174.600 0.103 0.000 1.005 41 S CA 1.115 59.388 58.200 0.120 0.000 0.949 41 S CB -0.500 62.741 63.200 0.069 0.000 0.774 41 S HN 0.492 nan 8.310 nan 0.000 0.510 42 S N 1.373 117.108 115.700 0.058 0.000 2.442 42 S HA 0.001 4.471 4.470 0.000 0.000 0.236 42 S C 1.585 176.205 174.600 0.033 0.000 1.007 42 S CA 0.616 58.828 58.200 0.021 0.000 0.965 42 S CB -0.343 62.840 63.200 -0.029 0.000 0.773 42 S HN 0.367 nan 8.310 nan 0.000 0.504 43 I N 1.211 121.831 120.570 0.083 0.000 2.628 43 I HA 0.378 4.548 4.170 0.000 0.000 0.255 43 I C 1.503 177.671 176.117 0.086 0.000 1.119 43 I CA 1.059 62.395 61.300 0.059 0.000 1.448 43 I CB -1.315 36.712 38.000 0.046 0.000 1.133 43 I HN 0.570 nan 8.210 nan 0.000 0.438 44 G N 0.173 109.104 108.800 0.218 0.000 2.342 44 G HA2 0.203 4.163 3.960 0.000 0.000 0.297 44 G HA3 0.203 4.163 3.960 0.000 0.000 0.297 44 G C -1.343 173.739 174.900 0.303 0.000 1.313 44 G CA -0.614 44.610 45.100 0.206 0.000 0.830 44 G HN -0.039 nan 8.290 nan 0.000 0.506 45 E N -0.275 120.063 120.200 0.230 0.000 2.351 45 E HA 0.399 4.749 4.350 0.000 0.000 0.266 45 E C 0.018 176.721 176.600 0.171 0.000 1.031 45 E CA -0.019 56.481 56.400 0.166 0.000 0.911 45 E CB 0.983 30.748 29.700 0.108 0.000 0.986 45 E HN 0.350 nan 8.360 nan 0.000 0.446 46 V N 5.602 125.525 119.914 0.014 0.000 2.406 46 V HA 0.059 4.179 4.120 0.000 0.000 0.272 46 V C 1.314 177.356 176.094 -0.087 0.000 1.043 46 V CA -0.129 62.066 62.300 -0.175 0.000 0.915 46 V CB 1.314 33.002 31.823 -0.226 0.000 0.988 46 V HN 0.889 nan 8.190 nan 0.000 0.466 47 E N 3.574 123.725 120.200 -0.082 0.000 2.028 47 E HA -0.059 4.291 4.350 0.000 0.000 0.191 47 E C 0.665 177.231 176.600 -0.057 0.000 0.988 47 E CA 1.190 57.567 56.400 -0.039 0.000 0.799 47 E CB 0.330 30.022 29.700 -0.013 0.000 0.755 47 E HN 0.843 nan 8.360 nan 0.000 0.447 48 S N -1.469 114.178 115.700 -0.087 0.000 2.550 48 S HA 0.762 5.232 4.470 0.000 0.000 0.270 48 S C -1.096 173.439 174.600 -0.109 0.000 1.145 48 S CA -0.632 57.521 58.200 -0.078 0.000 0.852 48 S CB 2.040 65.207 63.200 -0.055 0.000 1.119 48 S HN 0.255 nan 8.310 nan 0.000 0.465 49 A N 1.457 124.224 122.820 -0.090 0.000 2.375 49 A HA 0.814 5.134 4.320 0.000 0.000 0.295 49 A C -0.803 176.741 177.584 -0.066 0.000 1.066 49 A CA -0.717 51.257 52.037 -0.105 0.000 0.722 49 A CB 1.416 20.350 19.000 -0.110 0.000 1.206 49 A HN 0.882 nan 8.150 nan 0.000 0.435 50 K N 2.902 123.273 120.400 -0.049 0.000 2.502 50 K HA 0.558 4.878 4.320 0.000 0.000 0.254 50 K C -1.644 174.920 176.600 -0.061 0.000 0.947 50 K CA -0.641 55.629 56.287 -0.027 0.000 0.834 50 K CB 1.297 33.808 32.500 0.018 0.000 1.112 50 K HN 0.624 nan 8.250 nan 0.000 0.427 51 L N 5.929 127.101 121.223 -0.085 0.000 2.290 51 L HA 0.366 4.706 4.340 0.000 0.000 0.284 51 L C -0.668 176.109 176.870 -0.155 0.000 1.078 51 L CA -0.362 54.397 54.840 -0.134 0.000 0.815 51 L CB 0.631 42.639 42.059 -0.086 0.000 1.162 51 L HN 0.560 nan 8.230 nan 0.000 0.435 52 I N 5.750 126.141 120.570 -0.298 0.000 2.416 52 I HA 0.275 4.445 4.170 0.000 0.000 0.288 52 I C 0.526 176.556 176.117 -0.145 0.000 1.051 52 I CA 0.173 61.306 61.300 -0.279 0.000 1.375 52 I CB 0.368 38.012 38.000 -0.593 0.000 1.407 52 I HN 0.671 nan 8.210 nan 0.000 0.516 53 R N 2.957 123.419 120.500 -0.063 0.000 2.778 53 R HA 0.293 4.633 4.340 0.000 0.000 0.277 53 R C -0.673 175.635 176.300 0.014 0.000 0.977 53 R CA -0.897 55.194 56.100 -0.015 0.000 0.950 53 R CB 1.725 32.012 30.300 -0.023 0.000 1.165 53 R HN 0.553 nan 8.270 nan 0.000 0.474 54 D N 1.022 121.445 120.400 0.038 0.000 2.383 54 D HA -0.027 4.613 4.640 0.000 0.000 0.252 54 D C 0.811 177.122 176.300 0.018 0.000 1.166 54 D CA 0.140 54.170 54.000 0.049 0.000 0.879 54 D CB 1.134 41.986 40.800 0.086 0.000 1.164 54 D HN 0.420 nan 8.370 nan 0.000 0.462 55 K N 2.755 123.168 120.400 0.022 0.000 2.362 55 K HA -0.069 4.251 4.320 0.000 0.000 0.200 55 K C 0.942 177.545 176.600 0.004 0.000 1.046 55 K CA 0.698 56.990 56.287 0.009 0.000 0.952 55 K CB 0.206 32.715 32.500 0.014 0.000 0.753 55 K HN 0.411 nan 8.250 nan 0.000 0.466 56 V N 0.252 120.174 119.914 0.013 0.000 2.341 56 V HA 0.014 4.134 4.120 0.000 0.000 0.240 56 V C 1.815 177.905 176.094 -0.006 0.000 1.035 56 V CA 1.764 64.071 62.300 0.011 0.000 1.033 56 V CB 0.347 32.187 31.823 0.029 0.000 0.678 56 V HN 0.433 nan 8.190 nan 0.000 0.464 57 A N -1.294 121.518 122.820 -0.014 0.000 2.508 57 A HA 0.529 4.849 4.320 0.000 0.000 0.250 57 A C 1.627 179.063 177.584 -0.246 0.000 1.208 57 A CA 0.764 52.748 52.037 -0.089 0.000 0.960 57 A CB 0.376 19.367 19.000 -0.015 0.000 1.099 57 A HN 1.189 nan 8.150 nan 0.000 0.542 58 G N -0.238 108.473 108.800 -0.148 0.000 2.153 58 G HA2 -0.293 3.667 3.960 0.000 0.000 0.252 58 G HA3 -0.293 3.667 3.960 0.000 0.000 0.252 58 G C 0.069 174.863 174.900 -0.177 0.000 0.994 58 G CA 0.732 45.741 45.100 -0.151 0.000 0.698 58 G HN 0.787 nan 8.290 nan 0.000 0.521 59 H N 0.232 119.307 119.070 0.009 0.000 2.679 59 H HA 0.521 5.077 4.556 0.000 0.000 0.369 59 H C 1.084 176.418 175.328 0.009 0.000 1.178 59 H CA 0.551 56.606 56.048 0.011 0.000 1.419 59 H CB 0.901 30.673 29.762 0.017 0.000 1.458 59 H HN 0.235 nan 8.280 nan 0.000 0.605 60 S N 0.920 116.712 115.700 0.153 0.000 2.558 60 S HA -0.023 4.447 4.470 0.000 0.000 0.288 60 S C 1.038 175.696 174.600 0.096 0.000 1.318 60 S CA -0.515 57.732 58.200 0.079 0.000 1.056 60 S CB 0.111 63.346 63.200 0.058 0.000 0.853 60 S HN 0.535 nan 8.310 nan 0.000 0.505 61 L N 4.234 125.505 121.223 0.079 0.000 2.592 61 L HA 0.265 4.605 4.340 0.000 0.000 0.227 61 L C 1.771 178.772 176.870 0.218 0.000 1.127 61 L CA 0.338 55.274 54.840 0.160 0.000 0.884 61 L CB -0.708 41.492 42.059 0.236 0.000 1.065 61 L HN 1.068 nan 8.230 nan 0.000 0.457 62 G N 0.309 109.187 108.800 0.130 0.000 2.147 62 G HA2 -0.325 3.635 3.960 0.000 0.000 0.244 62 G HA3 -0.325 3.635 3.960 0.000 0.000 0.244 62 G C -0.134 174.860 174.900 0.157 0.000 1.005 62 G CA 0.495 45.668 45.100 0.122 0.000 0.713 62 G HN 0.488 nan 8.290 nan 0.000 0.515 63 Y N -2.668 117.565 120.300 -0.112 0.000 2.689 63 Y HA 0.768 5.318 4.550 0.000 0.000 0.333 63 Y C 0.147 175.900 175.900 -0.244 0.000 1.208 63 Y CA -1.004 56.968 58.100 -0.215 0.000 1.055 63 Y CB 0.841 39.131 38.460 -0.283 0.000 1.304 63 Y HN 1.109 nan 8.280 nan 0.000 0.455 64 G N 0.361 108.865 108.800 -0.493 0.000 2.550 64 G HA2 0.586 4.546 3.960 0.000 0.000 0.293 64 G HA3 0.586 4.546 3.960 0.000 0.000 0.293 64 G C -2.611 171.845 174.900 -0.740 0.000 1.402 64 G CA -1.095 43.663 45.100 -0.570 0.000 0.784 64 G HN 0.529 nan 8.290 nan 0.000 0.482 65 F N -0.189 119.638 119.950 -0.206 0.000 2.529 65 F HA 0.637 5.164 4.527 -0.000 0.000 0.320 65 F C -0.035 175.622 175.800 -0.239 0.000 1.118 65 F CA -0.840 57.056 58.000 -0.174 0.000 0.915 65 F CB 2.782 41.714 39.000 -0.114 0.000 1.161 65 F HN 0.245 nan 8.300 nan 0.000 0.445 66 V N 3.323 123.143 119.914 -0.156 0.000 2.483 66 V HA 0.350 4.470 4.120 0.000 0.000 0.297 66 V C -0.719 175.273 176.094 -0.169 0.000 1.027 66 V CA -0.930 61.194 62.300 -0.294 0.000 0.855 66 V CB 1.757 33.171 31.823 -0.682 0.000 0.995 66 V HN 0.802 nan 8.190 nan 0.000 0.424 67 N N 3.458 122.065 118.700 -0.155 0.000 2.417 67 N HA 0.448 5.188 4.740 0.000 0.000 0.274 67 N C -1.539 173.905 175.510 -0.110 0.000 0.987 67 N CA -0.365 52.658 53.050 -0.045 0.000 0.912 67 N CB 1.457 39.939 38.487 -0.008 0.000 1.177 67 N HN 0.543 nan 8.380 nan 0.000 0.490 68 Y N 1.612 121.946 120.300 0.055 0.000 2.354 68 Y HA 0.126 4.676 4.550 0.000 0.000 0.322 68 Y C 1.647 177.578 175.900 0.051 0.000 1.253 68 Y CA -0.638 57.499 58.100 0.062 0.000 1.272 68 Y CB 1.353 39.862 38.460 0.082 0.000 1.255 68 Y HN 0.252 nan 8.280 nan 0.000 0.500 69 V N 0.039 120.087 119.914 0.222 0.000 2.261 69 V HA -0.188 3.932 4.120 0.000 0.000 0.246 69 V C 0.914 177.088 176.094 0.133 0.000 1.047 69 V CA 2.106 64.489 62.300 0.137 0.000 1.015 69 V CB -0.778 31.110 31.823 0.108 0.000 0.642 69 V HN 0.893 nan 8.190 nan 0.000 0.446 70 T N -2.685 111.957 114.554 0.148 0.000 2.895 70 T HA 0.678 5.028 4.350 0.000 0.000 0.283 70 T C 0.791 175.543 174.700 0.086 0.000 1.014 70 T CA -0.115 62.040 62.100 0.092 0.000 1.037 70 T CB 1.995 70.896 68.868 0.056 0.000 1.006 70 T HN 0.191 nan 8.240 nan 0.000 0.468 71 A N 1.754 124.616 122.820 0.069 0.000 2.015 71 A HA 0.038 4.358 4.320 0.000 0.000 0.219 71 A C 2.215 179.825 177.584 0.044 0.000 1.163 71 A CA 1.571 53.656 52.037 0.079 0.000 0.646 71 A CB -0.780 18.256 19.000 0.060 0.000 0.806 71 A HN 0.866 nan 8.150 nan 0.000 0.448 72 K N 0.462 120.869 120.400 0.012 0.000 2.057 72 K HA -0.161 4.159 4.320 0.000 0.000 0.207 72 K C 1.285 177.834 176.600 -0.086 0.000 1.049 72 K CA 1.948 58.226 56.287 -0.016 0.000 0.931 72 K CB -0.241 32.252 32.500 -0.011 0.000 0.714 72 K HN 0.399 nan 8.250 nan 0.000 0.440 73 D N -0.151 120.160 120.400 -0.149 0.000 2.123 73 D HA -0.067 4.573 4.640 0.000 0.000 0.200 73 D C 1.784 177.668 176.300 -0.693 0.000 0.976 73 D CA 1.394 55.165 54.000 -0.383 0.000 0.831 73 D CB -0.358 40.225 40.800 -0.362 0.000 0.974 73 D HN 0.310 nan 8.370 nan 0.000 0.469 74 A N 1.114 123.639 122.820 -0.491 0.000 1.917 74 A HA -0.268 4.052 4.320 0.000 0.000 0.219 74 A C 2.124 179.627 177.584 -0.136 0.000 1.182 74 A CA 2.083 53.979 52.037 -0.234 0.000 0.633 74 A CB -0.699 18.404 19.000 0.171 0.000 0.819 74 A HN 0.314 nan 8.150 nan 0.000 0.448 75 E N 0.112 120.287 120.200 -0.042 0.000 2.058 75 E HA -0.270 4.080 4.350 0.000 0.000 0.194 75 E C 2.247 178.806 176.600 -0.068 0.000 0.997 75 E CA 1.561 57.958 56.400 -0.005 0.000 0.801 75 E CB -0.193 29.538 29.700 0.051 0.000 0.746 75 E HN 0.757 nan 8.360 nan 0.000 0.450 76 R N 0.116 120.552 120.500 -0.107 0.000 2.148 76 R HA 0.051 4.391 4.340 0.000 0.000 0.223 76 R C 2.226 178.463 176.300 -0.105 0.000 1.088 76 R CA 0.964 57.006 56.100 -0.097 0.000 0.985 76 R CB -0.345 29.900 30.300 -0.091 0.000 0.880 76 R HN 0.113 nan 8.270 nan 0.000 0.451 77 A N 2.210 124.943 122.820 -0.144 0.000 1.873 77 A HA -0.053 4.267 4.320 0.000 0.000 0.215 77 A C 2.233 179.827 177.584 0.016 0.000 1.186 77 A CA 1.145 53.163 52.037 -0.032 0.000 0.616 77 A CB -0.446 18.646 19.000 0.154 0.000 0.823 77 A HN 0.264 nan 8.150 nan 0.000 0.442 78 I N 0.160 120.718 120.570 -0.020 0.000 2.118 78 I HA -0.353 3.817 4.170 0.000 0.000 0.241 78 I C 2.267 178.364 176.117 -0.033 0.000 1.070 78 I CA 1.976 63.249 61.300 -0.045 0.000 1.327 78 I CB -0.633 37.270 38.000 -0.161 0.000 1.034 78 I HN 0.448 nan 8.210 nan 0.000 0.405 79 N N -0.482 118.194 118.700 -0.040 0.000 2.223 79 N HA -0.145 4.595 4.740 0.000 0.000 0.185 79 N C 1.608 177.100 175.510 -0.031 0.000 1.016 79 N CA 1.680 54.713 53.050 -0.028 0.000 0.863 79 N CB -0.021 38.452 38.487 -0.024 0.000 0.983 79 N HN 0.366 nan 8.380 nan 0.000 0.429 80 T N 0.452 114.979 114.554 -0.045 0.000 2.852 80 T HA 0.114 4.464 4.350 0.000 0.000 0.256 80 T C 1.752 176.413 174.700 -0.065 0.000 1.038 80 T CA 0.646 62.712 62.100 -0.057 0.000 1.141 80 T CB 0.121 68.943 68.868 -0.076 0.000 0.869 80 T HN 0.107 nan 8.240 nan 0.000 0.439 81 L N 0.421 121.599 121.223 -0.074 0.000 2.638 81 L HA 0.323 4.663 4.340 0.000 0.000 0.232 81 L C 0.666 177.528 176.870 -0.013 0.000 1.099 81 L CA -0.351 54.432 54.840 -0.095 0.000 0.883 81 L CB -0.200 41.706 42.059 -0.255 0.000 1.136 81 L HN 0.107 nan 8.230 nan 0.000 0.492 82 N N 1.184 119.892 118.700 0.012 0.000 2.412 82 N HA 0.128 4.868 4.740 0.000 0.000 0.258 82 N C 1.153 176.679 175.510 0.026 0.000 1.236 82 N CA 1.441 54.512 53.050 0.035 0.000 0.882 82 N CB 0.739 39.239 38.487 0.023 0.000 1.066 82 N HN 0.296 nan 8.380 nan 0.000 0.465 83 G N 1.940 110.767 108.800 0.045 0.000 2.162 83 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 83 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 83 G C 0.071 174.985 174.900 0.023 0.000 0.976 83 G CA 0.314 45.435 45.100 0.035 0.000 0.655 83 G HN 0.680 nan 8.290 nan 0.000 0.533 84 L N 0.901 122.136 121.223 0.019 0.000 2.490 84 L HA 0.472 4.812 4.340 0.000 0.000 0.274 84 L C 1.007 177.889 176.870 0.021 0.000 1.201 84 L CA 0.105 54.949 54.840 0.007 0.000 0.869 84 L CB 0.475 42.526 42.059 -0.012 0.000 1.123 84 L HN 0.306 nan 8.230 nan 0.000 0.484 85 R N 5.711 126.217 120.500 0.010 0.000 2.207 85 R HA 0.502 4.842 4.340 0.000 0.000 0.334 85 R C -1.547 174.761 176.300 0.013 0.000 1.013 85 R CA -0.459 55.648 56.100 0.012 0.000 0.858 85 R CB 0.312 30.613 30.300 0.002 0.000 1.094 85 R HN 0.724 nan 8.270 nan 0.000 0.457 86 L N 5.147 126.384 121.223 0.024 0.000 2.349 86 L HA 0.288 4.628 4.340 0.000 0.000 0.278 86 L C -0.024 176.860 176.870 0.024 0.000 0.996 86 L CA -0.764 54.091 54.840 0.025 0.000 0.825 86 L CB 1.971 44.053 42.059 0.039 0.000 1.243 86 L HN 0.782 nan 8.230 nan 0.000 0.412 87 Q N 2.463 122.273 119.800 0.016 0.000 2.413 87 Q HA -0.276 4.064 4.340 0.000 0.000 0.364 87 Q C 0.671 176.677 176.000 0.010 0.000 1.359 87 Q CA 0.757 56.567 55.803 0.012 0.000 1.097 87 Q CB -0.924 27.823 28.738 0.015 0.000 1.286 87 Q HN 0.889 nan 8.270 nan 0.000 0.358 88 S N -2.708 112.994 115.700 0.004 0.000 2.929 88 S HA -0.221 4.249 4.470 0.000 0.000 0.271 88 S C 0.039 174.635 174.600 -0.006 0.000 1.295 88 S CA 1.902 60.101 58.200 -0.003 0.000 1.277 88 S CB -0.588 62.608 63.200 -0.006 0.000 1.557 88 S HN 0.576 nan 8.310 nan 0.000 0.666 89 K N 1.030 121.435 120.400 0.008 0.000 2.207 89 K HA 0.551 4.871 4.320 0.000 0.000 0.255 89 K C -0.497 176.117 176.600 0.023 0.000 0.941 89 K CA -0.494 55.798 56.287 0.009 0.000 0.825 89 K CB 1.409 33.938 32.500 0.049 0.000 1.119 89 K HN -0.022 nan 8.250 nan 0.000 0.430 90 T N 3.429 117.986 114.554 0.005 0.000 2.733 90 T HA 0.267 4.617 4.350 0.000 0.000 0.294 90 T C 0.484 175.253 174.700 0.115 0.000 0.956 90 T CA -0.673 61.446 62.100 0.030 0.000 0.987 90 T CB -0.089 68.773 68.868 -0.011 0.000 0.920 90 T HN 0.482 nan 8.240 nan 0.000 0.470 91 I N 1.207 121.860 120.570 0.139 0.000 2.779 91 I HA 0.492 4.662 4.170 0.000 0.000 0.285 91 I C 0.102 176.341 176.117 0.204 0.000 1.134 91 I CA -0.623 60.797 61.300 0.201 0.000 1.398 91 I CB 0.688 38.779 38.000 0.151 0.000 1.404 91 I HN 0.376 nan 8.210 nan 0.000 0.587 92 K N 4.785 125.306 120.400 0.202 0.000 2.292 92 K HA 0.653 4.973 4.320 0.000 0.000 0.257 92 K C -1.786 174.847 176.600 0.055 0.000 0.940 92 K CA -0.694 55.672 56.287 0.131 0.000 0.811 92 K CB 2.063 34.658 32.500 0.159 0.000 1.120 92 K HN 0.655 nan 8.250 nan 0.000 0.428 93 V N 3.277 123.227 119.914 0.060 0.000 2.487 93 V HA 0.476 4.596 4.120 0.000 0.000 0.298 93 V C -0.805 175.274 176.094 -0.025 0.000 1.028 93 V CA -0.574 61.756 62.300 0.050 0.000 0.860 93 V CB 1.355 33.275 31.823 0.161 0.000 0.991 93 V HN 0.999 nan 8.190 nan 0.000 0.427 94 S N 3.275 118.932 115.700 -0.071 0.000 2.625 94 S HA 0.721 5.191 4.470 0.000 0.000 0.271 94 S C -1.249 173.280 174.600 -0.118 0.000 1.161 94 S CA -0.920 57.213 58.200 -0.111 0.000 0.820 94 S CB 1.072 64.261 63.200 -0.018 0.000 1.137 94 S HN 0.340 nan 8.310 nan 0.000 0.470 95 Y N 1.427 121.760 120.300 0.055 0.000 2.610 95 Y HA 0.480 5.030 4.550 -0.000 0.000 0.332 95 Y C 1.260 177.202 175.900 0.070 0.000 1.201 95 Y CA 0.653 58.791 58.100 0.064 0.000 1.465 95 Y CB 0.095 38.588 38.460 0.054 0.000 1.283 95 Y HN 1.010 nan 8.280 nan 0.000 0.563 96 A N 0.000 122.984 122.820 0.273 0.000 2.254 96 A HA 0.000 4.320 4.320 0.000 0.000 0.244 96 A CA 0.000 52.182 52.037 0.241 0.000 0.836 96 A CB 0.000 19.198 19.000 0.329 0.000 0.831 96 A HN 0.000 nan 8.150 nan 0.000 0.486