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 2gzi_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKHSISDYTE AEFLQLVTTI CNADTSSEEE LAKLVTHFEE MTEHPSGSDL DATA SEQUENCE IYYPKEGDDD SPSGIVNTVK QWRAANGKSG FKQ 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.683 176.870 -0.311 0.000 1.165 3 L CA 0.000 54.742 54.840 -0.163 0.000 0.813 3 L CB 0.000 41.995 42.059 -0.107 0.000 0.961 4 K N -1.419 118.863 120.400 -0.197 0.000 2.617 4 K HA 0.284 4.604 4.320 -0.000 0.000 0.184 4 K C 0.195 176.755 176.600 -0.066 0.000 1.295 4 K CA -0.197 56.031 56.287 -0.097 0.000 1.112 4 K CB 0.159 32.531 32.500 -0.214 0.000 1.069 4 K HN 0.183 nan 8.250 nan 0.000 0.570 5 H N 0.894 120.057 119.070 0.155 0.000 2.516 5 H HA 0.152 4.708 4.556 -0.000 0.000 0.284 5 H C 0.730 176.141 175.328 0.139 0.000 0.999 5 H CA 1.110 57.244 56.048 0.142 0.000 1.303 5 H CB 1.079 30.888 29.762 0.079 0.000 1.452 5 H HN 0.421 nan 8.280 nan 0.000 0.530 6 S N -0.798 115.043 115.700 0.234 0.000 2.638 6 S HA 0.236 4.706 4.470 -0.000 0.000 0.274 6 S C 0.679 175.404 174.600 0.209 0.000 1.157 6 S CA -0.797 57.502 58.200 0.165 0.000 0.826 6 S CB 1.398 64.661 63.200 0.105 0.000 1.139 6 S HN 0.087 nan 8.310 nan 0.000 0.474 7 I N 1.322 121.951 120.570 0.099 0.000 2.454 7 I HA -0.113 4.057 4.170 -0.000 0.000 0.254 7 I C 1.884 178.094 176.117 0.153 0.000 1.156 7 I CA 1.165 62.513 61.300 0.079 0.000 1.433 7 I CB -0.226 37.604 38.000 -0.284 0.000 1.082 7 I HN 0.774 nan 8.210 nan 0.000 0.432 8 S N 0.465 116.210 115.700 0.076 0.000 2.507 8 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 8 S C 1.245 175.928 174.600 0.138 0.000 0.988 8 S CA 0.917 59.167 58.200 0.084 0.000 0.944 8 S CB -0.289 62.928 63.200 0.029 0.000 0.762 8 S HN 0.503 nan 8.310 nan 0.000 0.526 9 D N -0.155 120.340 120.400 0.159 0.000 2.363 9 D HA 0.060 4.700 4.640 -0.000 0.000 0.220 9 D C -0.388 175.938 176.300 0.044 0.000 0.994 9 D CA 0.529 54.577 54.000 0.081 0.000 0.890 9 D CB 0.095 40.911 40.800 0.028 0.000 0.906 9 D HN 0.401 nan 8.370 nan 0.000 0.530 10 Y N 0.646 121.060 120.300 0.191 0.000 2.341 10 Y HA 0.182 4.732 4.550 -0.000 0.000 0.337 10 Y C 1.155 177.189 175.900 0.223 0.000 1.014 10 Y CA -1.001 57.239 58.100 0.233 0.000 1.111 10 Y CB 1.189 39.869 38.460 0.366 0.000 1.194 10 Y HN -0.259 nan 8.280 nan 0.000 0.462 11 T N -1.616 113.095 114.554 0.261 0.000 2.813 11 T HA 0.039 4.389 4.350 -0.000 0.000 0.297 11 T C 1.185 175.850 174.700 -0.058 0.000 1.036 11 T CA -0.398 61.784 62.100 0.136 0.000 1.044 11 T CB 1.036 69.947 68.868 0.071 0.000 0.993 11 T HN 0.883 nan 8.240 nan 0.000 0.535 12 E N 0.906 120.896 120.200 -0.351 0.000 2.097 12 E HA -0.211 4.138 4.350 -0.000 0.000 0.196 12 E C 2.284 178.700 176.600 -0.307 0.000 1.000 12 E CA 1.301 57.219 56.400 -0.803 0.000 0.804 12 E CB -0.617 28.725 29.700 -0.597 0.000 0.740 12 E HN 0.829 nan 8.360 nan 0.000 0.454 13 A N 0.806 123.553 122.820 -0.121 0.000 1.933 13 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 13 A C 1.921 179.515 177.584 0.017 0.000 1.175 13 A CA 1.671 53.684 52.037 -0.041 0.000 0.628 13 A CB -0.446 18.546 19.000 -0.014 0.000 0.814 13 A HN 0.339 nan 8.150 nan 0.000 0.444 14 E N -1.653 118.604 120.200 0.094 0.000 2.107 14 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 14 E C 1.690 178.451 176.600 0.269 0.000 0.982 14 E CA 0.975 57.501 56.400 0.210 0.000 0.809 14 E CB -0.207 29.672 29.700 0.299 0.000 0.756 14 E HN 0.666 nan 8.360 nan 0.000 0.459 15 F N 1.118 121.093 119.950 0.042 0.000 2.186 15 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 15 F C 2.019 177.766 175.800 -0.088 0.000 1.090 15 F CA 0.762 58.674 58.000 -0.146 0.000 1.307 15 F CB -0.103 38.758 39.000 -0.231 0.000 1.019 15 F HN 0.007 nan 8.300 nan 0.000 0.489 16 L N 0.327 121.508 121.223 -0.069 0.000 2.079 16 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 16 L C 2.337 179.135 176.870 -0.120 0.000 1.081 16 L CA 1.753 56.532 54.840 -0.103 0.000 0.752 16 L CB -0.964 41.062 42.059 -0.054 0.000 0.896 16 L HN 0.129 nan 8.230 nan 0.000 0.433 17 Q N -0.828 118.932 119.800 -0.066 0.000 2.079 17 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 17 Q C 2.241 178.197 176.000 -0.074 0.000 0.974 17 Q CA 1.788 57.564 55.803 -0.044 0.000 0.840 17 Q CB -0.601 28.142 28.738 0.008 0.000 0.898 17 Q HN 0.530 nan 8.270 nan 0.000 0.430 18 L N -0.057 121.103 121.223 -0.105 0.000 2.012 18 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 18 L C 2.176 178.912 176.870 -0.224 0.000 1.073 18 L CA 1.570 56.329 54.840 -0.134 0.000 0.748 18 L CB -0.767 41.176 42.059 -0.192 0.000 0.891 18 L HN -0.032 nan 8.230 nan 0.000 0.431 19 V N -0.577 119.124 119.914 -0.355 0.000 2.427 19 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 19 V C 2.476 178.419 176.094 -0.252 0.000 1.051 19 V CA 2.099 64.183 62.300 -0.360 0.000 1.048 19 V CB -1.005 30.597 31.823 -0.368 0.000 0.666 19 V HN 0.574 nan 8.190 nan 0.000 0.456 20 T N -0.461 113.984 114.554 -0.181 0.000 2.746 20 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 20 T C 1.972 176.604 174.700 -0.113 0.000 1.039 20 T CA 2.090 64.112 62.100 -0.130 0.000 1.142 20 T CB -0.378 68.435 68.868 -0.092 0.000 0.866 20 T HN 0.534 nan 8.240 nan 0.000 0.444 21 T N 2.090 116.584 114.554 -0.100 0.000 2.746 21 T HA 0.011 4.361 4.350 -0.000 0.000 0.267 21 T C 1.972 176.623 174.700 -0.081 0.000 1.039 21 T CA 0.961 63.019 62.100 -0.071 0.000 1.142 21 T CB -0.400 68.440 68.868 -0.046 0.000 0.866 21 T HN 0.330 nan 8.240 nan 0.000 0.444 22 I N 0.694 121.190 120.570 -0.123 0.000 2.142 22 I HA -0.182 3.988 4.170 -0.000 0.000 0.240 22 I C 2.670 178.701 176.117 -0.145 0.000 1.078 22 I CA 0.888 62.107 61.300 -0.134 0.000 1.343 22 I CB -0.503 37.357 38.000 -0.232 0.000 1.046 22 I HN 0.305 nan 8.210 nan 0.000 0.405 23 C N 0.946 120.121 119.300 -0.209 0.000 2.411 23 C HA -0.139 4.321 4.460 -0.000 0.000 0.279 23 C C 2.259 177.184 174.990 -0.109 0.000 1.288 23 C CA 0.879 59.777 59.018 -0.201 0.000 1.764 23 C CB -1.406 26.206 27.740 -0.214 0.000 1.974 23 C HN 0.541 nan 8.230 nan 0.000 0.498 24 N N 0.273 118.922 118.700 -0.084 0.000 2.336 24 N HA 0.187 4.927 4.740 -0.000 0.000 0.189 24 N C 0.981 176.472 175.510 -0.032 0.000 1.113 24 N CA 0.889 53.907 53.050 -0.053 0.000 0.858 24 N CB -0.102 38.354 38.487 -0.051 0.000 0.970 24 N HN 0.441 nan 8.380 nan 0.000 0.471 25 A N 1.148 123.953 122.820 -0.024 0.000 2.745 25 A HA -0.223 4.097 4.320 -0.000 0.000 0.296 25 A C 0.229 177.806 177.584 -0.012 0.000 1.500 25 A CA 0.857 52.890 52.037 -0.006 0.000 0.766 25 A CB -2.078 16.925 19.000 0.004 0.000 1.030 25 A HN 0.279 nan 8.150 nan 0.000 0.489 26 D N 0.945 121.333 120.400 -0.020 0.000 2.845 26 D HA 0.409 5.049 4.640 -0.000 0.000 0.235 26 D C 0.708 177.000 176.300 -0.013 0.000 1.158 26 D CA 1.122 55.111 54.000 -0.018 0.000 0.990 26 D CB -0.379 40.406 40.800 -0.024 0.000 1.094 26 D HN 0.804 nan 8.370 nan 0.000 0.486 27 T N -3.388 111.161 114.554 -0.009 0.000 2.887 27 T HA 0.294 4.644 4.350 -0.000 0.000 0.292 27 T C 0.886 175.583 174.700 -0.005 0.000 1.087 27 T CA -0.696 61.401 62.100 -0.005 0.000 1.009 27 T CB 1.417 70.284 68.868 -0.001 0.000 1.203 27 T HN -0.164 nan 8.240 nan 0.000 0.518 28 S N 0.201 115.899 115.700 -0.004 0.000 2.461 28 S HA 0.232 4.701 4.470 -0.000 0.000 0.228 28 S C 0.663 175.261 174.600 -0.003 0.000 1.005 28 S CA 0.619 58.817 58.200 -0.004 0.000 0.942 28 S CB -0.674 62.525 63.200 -0.003 0.000 0.776 28 S HN 1.259 nan 8.310 nan 0.000 0.514 29 S N -0.966 114.733 115.700 -0.002 0.000 2.565 29 S HA 0.395 4.865 4.470 -0.000 0.000 0.269 29 S C 0.202 174.801 174.600 -0.002 0.000 1.153 29 S CA -0.485 57.714 58.200 -0.002 0.000 0.835 29 S CB 1.133 64.332 63.200 -0.001 0.000 1.122 29 S HN 0.216 nan 8.310 nan 0.000 0.462 30 E N 0.782 120.980 120.200 -0.004 0.000 2.097 30 E HA -0.249 4.100 4.350 -0.000 0.000 0.196 30 E C 1.202 177.801 176.600 -0.000 0.000 1.000 30 E CA 2.058 58.455 56.400 -0.006 0.000 0.804 30 E CB -0.219 29.474 29.700 -0.011 0.000 0.740 30 E HN 0.722 nan 8.360 nan 0.000 0.454 31 E N 0.650 120.851 120.200 0.002 0.000 2.085 31 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 31 E C 1.886 178.493 176.600 0.012 0.000 0.994 31 E CA 1.520 57.924 56.400 0.007 0.000 0.801 31 E CB -0.161 29.542 29.700 0.006 0.000 0.743 31 E HN 0.396 nan 8.360 nan 0.000 0.453 32 E N -0.019 120.187 120.200 0.009 0.000 2.072 32 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 32 E C 1.938 178.549 176.600 0.019 0.000 0.985 32 E CA 0.656 57.063 56.400 0.011 0.000 0.801 32 E CB -0.043 29.660 29.700 0.005 0.000 0.750 32 E HN 0.161 nan 8.360 nan 0.000 0.452 33 L N 1.038 122.271 121.223 0.017 0.000 1.994 33 L HA -0.122 4.217 4.340 -0.000 0.000 0.208 33 L C 2.319 179.215 176.870 0.042 0.000 1.071 33 L CA 2.318 57.174 54.840 0.026 0.000 0.745 33 L CB -0.946 41.126 42.059 0.021 0.000 0.892 33 L HN 0.181 nan 8.230 nan 0.000 0.431 34 A N -0.293 122.547 122.820 0.033 0.000 1.917 34 A HA -0.328 3.992 4.320 -0.000 0.000 0.219 34 A C 2.448 180.071 177.584 0.065 0.000 1.182 34 A CA 2.291 54.353 52.037 0.043 0.000 0.633 34 A CB -0.773 18.241 19.000 0.024 0.000 0.819 34 A HN 0.593 nan 8.150 nan 0.000 0.448 35 K N -0.219 120.215 120.400 0.057 0.000 2.063 35 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 35 K C 1.890 178.556 176.600 0.111 0.000 1.048 35 K CA 1.636 57.966 56.287 0.071 0.000 0.928 35 K CB -0.374 32.151 32.500 0.043 0.000 0.713 35 K HN 0.465 nan 8.250 nan 0.000 0.442 36 L N 0.825 122.107 121.223 0.098 0.000 2.046 36 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 36 L C 2.486 179.470 176.870 0.189 0.000 1.077 36 L CA 0.913 55.835 54.840 0.136 0.000 0.747 36 L CB -0.357 41.747 42.059 0.076 0.000 0.896 36 L HN 0.082 nan 8.230 nan 0.000 0.432 37 V N -0.526 119.474 119.914 0.142 0.000 2.295 37 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 37 V C 2.562 178.798 176.094 0.236 0.000 1.049 37 V CA 2.349 64.747 62.300 0.162 0.000 1.024 37 V CB -0.753 31.163 31.823 0.155 0.000 0.648 37 V HN 0.484 nan 8.190 nan 0.000 0.447 38 T N -1.055 113.612 114.554 0.188 0.000 2.684 38 T HA -0.298 4.052 4.350 -0.000 0.000 0.267 38 T C 1.856 176.680 174.700 0.206 0.000 1.036 38 T CA 2.239 64.444 62.100 0.174 0.000 1.148 38 T CB -0.421 68.527 68.868 0.133 0.000 0.863 38 T HN 0.691 nan 8.240 nan 0.000 0.436 39 H N 0.542 119.696 119.070 0.141 0.000 2.290 39 H HA -0.092 4.464 4.556 -0.000 0.000 0.298 39 H C 1.917 177.356 175.328 0.185 0.000 1.087 39 H CA 1.891 58.027 56.048 0.146 0.000 1.291 39 H CB -0.728 29.119 29.762 0.141 0.000 1.369 39 H HN 0.384 nan 8.280 nan 0.000 0.492 40 F N 1.532 121.475 119.950 -0.011 0.000 2.091 40 F HA -0.227 4.300 4.527 0.000 0.000 0.299 40 F C 2.234 178.025 175.800 -0.016 0.000 1.103 40 F CA 2.232 60.202 58.000 -0.050 0.000 1.228 40 F CB -0.314 38.663 39.000 -0.039 0.000 0.984 40 F HN 0.316 nan 8.300 nan 0.000 0.477 41 E N -0.021 120.235 120.200 0.094 0.000 2.077 41 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 41 E C 2.071 178.612 176.600 -0.099 0.000 0.989 41 E CA 1.649 58.039 56.400 -0.017 0.000 0.800 41 E CB -0.294 29.475 29.700 0.115 0.000 0.746 41 E HN 0.625 nan 8.360 nan 0.000 0.452 42 E N 0.030 120.197 120.200 -0.054 0.000 2.150 42 E HA -0.154 4.195 4.350 -0.000 0.000 0.193 42 E C 2.043 178.581 176.600 -0.104 0.000 0.985 42 E CA 0.832 57.205 56.400 -0.046 0.000 0.814 42 E CB 0.052 29.766 29.700 0.024 0.000 0.752 42 E HN 0.226 nan 8.360 nan 0.000 0.466 43 M N 0.373 119.851 119.600 -0.204 0.000 2.123 43 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 43 M C 2.727 178.881 176.300 -0.243 0.000 1.069 43 M CA 1.742 56.922 55.300 -0.200 0.000 1.133 43 M CB -1.406 31.066 32.600 -0.213 0.000 1.356 43 M HN 0.204 nan 8.290 nan 0.000 0.415 44 T N -1.725 112.612 114.554 -0.362 0.000 2.821 44 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 44 T C 0.810 175.416 174.700 -0.157 0.000 1.046 44 T CA 1.333 63.232 62.100 -0.335 0.000 1.139 44 T CB -0.331 68.234 68.868 -0.505 0.000 0.871 44 T HN 0.565 nan 8.240 nan 0.000 0.454 45 E N -0.376 119.735 120.200 -0.148 0.000 3.170 45 E HA -0.259 4.091 4.350 -0.000 0.000 0.284 45 E C -0.035 176.440 176.600 -0.209 0.000 0.967 45 E CA 0.614 56.971 56.400 -0.071 0.000 0.919 45 E CB -2.356 27.372 29.700 0.048 0.000 1.469 45 E HN 0.892 nan 8.360 nan 0.000 0.444 46 H N 0.864 119.617 119.070 -0.529 0.000 2.803 46 H HA 0.069 4.624 4.556 -0.000 0.000 0.330 46 H C -1.073 173.958 175.328 -0.495 0.000 1.057 46 H CA -1.167 54.316 56.048 -0.942 0.000 1.458 46 H CB 1.000 30.248 29.762 -0.856 0.000 1.470 46 H HN -0.133 nan 8.280 nan 0.000 0.560 47 P HA -0.104 nan 4.420 nan 0.000 0.225 47 P C 0.741 178.052 177.300 0.018 0.000 1.148 47 P CA 0.885 63.906 63.100 -0.132 0.000 0.779 47 P CB 0.439 32.065 31.700 -0.125 0.000 0.780 48 S N -1.232 114.579 115.700 0.185 0.000 2.496 48 S HA 0.271 4.741 4.470 -0.000 0.000 0.224 48 S C 1.460 176.104 174.600 0.074 0.000 0.996 48 S CA 0.630 58.899 58.200 0.116 0.000 0.927 48 S CB -0.568 62.680 63.200 0.080 0.000 0.774 48 S HN 0.473 nan 8.310 nan 0.000 0.524 49 G N 1.988 110.829 108.800 0.068 0.000 2.574 49 G HA2 -0.380 3.579 3.960 -0.000 0.000 0.286 49 G HA3 -0.380 3.579 3.960 -0.000 0.000 0.286 49 G C 1.043 176.051 174.900 0.180 0.000 1.212 49 G CA 0.640 45.802 45.100 0.103 0.000 0.979 49 G HN 0.885 nan 8.290 nan 0.000 0.557 50 S N 0.256 116.076 115.700 0.200 0.000 2.507 50 S HA -0.025 4.445 4.470 -0.000 0.000 0.235 50 S C 1.549 176.288 174.600 0.232 0.000 0.988 50 S CA 1.839 60.182 58.200 0.237 0.000 0.944 50 S CB -0.123 63.246 63.200 0.283 0.000 0.762 50 S HN 0.565 nan 8.310 nan 0.000 0.526 51 D N 2.258 122.781 120.400 0.205 0.000 2.228 51 D HA -0.057 4.583 4.640 -0.000 0.000 0.203 51 D C 1.775 178.125 176.300 0.083 0.000 0.988 51 D CA 0.825 54.959 54.000 0.222 0.000 0.864 51 D CB -0.436 40.465 40.800 0.169 0.000 0.928 51 D HN 0.424 nan 8.370 nan 0.000 0.469 52 L N 0.041 121.263 121.223 -0.000 0.000 2.127 52 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 52 L C 2.272 179.036 176.870 -0.177 0.000 1.089 52 L CA 0.863 55.653 54.840 -0.083 0.000 0.757 52 L CB -0.305 41.730 42.059 -0.040 0.000 0.899 52 L HN 0.074 nan 8.230 nan 0.000 0.434 53 I N -2.357 118.023 120.570 -0.316 0.000 2.480 53 I HA -0.214 3.955 4.170 -0.000 0.000 0.251 53 I C 1.707 177.403 176.117 -0.702 0.000 1.124 53 I CA 1.265 62.172 61.300 -0.655 0.000 1.444 53 I CB 0.017 37.381 38.000 -1.060 0.000 1.098 53 I HN 0.110 nan 8.210 nan 0.000 0.428 54 Y N -2.147 118.036 120.300 -0.196 0.000 2.467 54 Y HA 0.195 4.745 4.550 -0.000 0.000 0.259 54 Y C 0.047 175.473 175.900 -0.790 0.000 1.084 54 Y CA -0.296 57.556 58.100 -0.413 0.000 1.275 54 Y CB 0.698 38.953 38.460 -0.341 0.000 1.208 54 Y HN -0.062 nan 8.280 nan 0.000 0.511 55 Y N 1.525 121.871 120.300 0.077 0.000 2.477 55 Y HA 0.335 4.885 4.550 -0.001 0.000 0.340 55 Y C -2.573 173.331 175.900 0.005 0.000 0.987 55 Y CA -3.053 55.072 58.100 0.041 0.000 1.127 55 Y CB 0.096 38.584 38.460 0.048 0.000 1.139 55 Y HN -0.119 nan 8.280 nan 0.000 0.637 56 P HA -0.005 nan 4.420 nan 0.000 0.269 56 P C -0.100 177.229 177.300 0.048 0.000 1.209 56 P CA -0.273 62.837 63.100 0.016 0.000 0.776 56 P CB 1.393 33.078 31.700 -0.025 0.000 0.876 57 K N 2.301 122.727 120.400 0.042 0.000 2.414 57 K HA 0.000 4.320 4.320 -0.000 0.000 0.272 57 K C 0.137 176.758 176.600 0.036 0.000 0.993 57 K CA -0.172 56.143 56.287 0.047 0.000 0.964 57 K CB 0.237 32.767 32.500 0.050 0.000 0.925 57 K HN 0.378 nan 8.250 nan 0.000 0.487 58 E N 1.312 121.534 120.200 0.036 0.000 2.558 58 E HA -0.088 4.262 4.350 -0.000 0.000 0.255 58 E C 0.694 177.309 176.600 0.025 0.000 0.968 58 E CA 1.371 57.788 56.400 0.029 0.000 0.939 58 E CB 0.109 29.826 29.700 0.028 0.000 0.921 58 E HN 0.893 nan 8.360 nan 0.000 0.477 59 G N 3.798 112.610 108.800 0.019 0.000 2.225 59 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 59 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 59 G C -0.122 174.788 174.900 0.016 0.000 0.988 59 G CA 0.119 45.230 45.100 0.017 0.000 0.625 59 G HN 0.597 nan 8.290 nan 0.000 0.527 60 D N 1.290 121.700 120.400 0.016 0.000 2.390 60 D HA 0.440 5.080 4.640 -0.000 0.000 0.249 60 D C 0.045 176.344 176.300 -0.002 0.000 1.144 60 D CA -0.100 53.907 54.000 0.013 0.000 0.880 60 D CB 1.015 41.822 40.800 0.012 0.000 1.182 60 D HN 0.170 nan 8.370 nan 0.000 0.451 61 D N 1.548 121.947 120.400 -0.001 0.000 2.344 61 D HA -0.009 4.631 4.640 -0.000 0.000 0.253 61 D C 0.030 176.311 176.300 -0.032 0.000 1.255 61 D CA -0.451 53.541 54.000 -0.013 0.000 0.894 61 D CB 0.472 41.271 40.800 -0.002 0.000 1.067 61 D HN 0.284 nan 8.370 nan 0.000 0.492 62 D N 1.139 121.506 120.400 -0.056 0.000 2.325 62 D HA -0.038 4.601 4.640 -0.000 0.000 0.234 62 D C 0.230 176.465 176.300 -0.109 0.000 1.122 62 D CA -0.422 53.520 54.000 -0.097 0.000 0.850 62 D CB -0.481 40.243 40.800 -0.127 0.000 0.921 62 D HN 0.162 nan 8.370 nan 0.000 0.513 63 S N -0.519 115.135 115.700 -0.076 0.000 2.584 63 S HA 0.204 4.674 4.470 -0.000 0.000 0.270 63 S C -1.512 173.038 174.600 -0.083 0.000 1.346 63 S CA -0.933 57.221 58.200 -0.076 0.000 1.018 63 S CB 1.377 64.547 63.200 -0.050 0.000 0.899 63 S HN -0.172 nan 8.310 nan 0.000 0.542 64 P HA -0.101 nan 4.420 nan 0.000 0.215 64 P C 1.546 178.819 177.300 -0.045 0.000 1.157 64 P CA 1.597 64.639 63.100 -0.097 0.000 0.874 64 P CB -0.218 31.422 31.700 -0.101 0.000 0.790 65 S N -0.526 115.158 115.700 -0.028 0.000 2.370 65 S HA -0.122 4.347 4.470 -0.000 0.000 0.226 65 S C 2.253 176.867 174.600 0.024 0.000 1.033 65 S CA 1.575 59.776 58.200 0.002 0.000 1.011 65 S CB -1.630 61.569 63.200 -0.003 0.000 0.852 65 S HN 0.302 nan 8.310 nan 0.000 0.457 66 G N 1.755 110.559 108.800 0.007 0.000 2.421 66 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 66 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 66 G C 1.350 176.273 174.900 0.038 0.000 1.171 66 G CA 0.773 45.883 45.100 0.017 0.000 0.775 66 G HN 0.494 nan 8.290 nan 0.000 0.543 67 I N 0.291 120.874 120.570 0.022 0.000 2.179 67 I HA -0.151 4.019 4.170 -0.000 0.000 0.242 67 I C 2.796 179.024 176.117 0.186 0.000 1.088 67 I CA 0.458 61.796 61.300 0.062 0.000 1.357 67 I CB -0.265 37.723 38.000 -0.020 0.000 1.051 67 I HN 0.024 nan 8.210 nan 0.000 0.409 68 V N 1.272 121.305 119.914 0.198 0.000 2.287 68 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 68 V C 2.313 178.574 176.094 0.279 0.000 1.053 68 V CA 2.389 64.885 62.300 0.326 0.000 1.027 68 V CB -1.027 30.941 31.823 0.241 0.000 0.646 68 V HN 0.585 nan 8.190 nan 0.000 0.447 69 N N -0.079 118.727 118.700 0.177 0.000 2.069 69 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 69 N C 1.784 177.391 175.510 0.162 0.000 1.031 69 N CA 2.205 55.347 53.050 0.153 0.000 0.852 69 N CB -0.084 38.463 38.487 0.100 0.000 1.018 69 N HN 0.497 nan 8.380 nan 0.000 0.423 70 T N 0.785 115.429 114.554 0.149 0.000 2.708 70 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 70 T C 2.057 176.884 174.700 0.213 0.000 1.037 70 T CA 1.151 63.342 62.100 0.152 0.000 1.146 70 T CB -0.240 68.681 68.868 0.088 0.000 0.865 70 T HN 0.064 nan 8.240 nan 0.000 0.435 71 V N 1.469 121.509 119.914 0.211 0.000 2.295 71 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 71 V C 2.490 178.684 176.094 0.166 0.000 1.049 71 V CA 1.742 64.165 62.300 0.205 0.000 1.024 71 V CB -0.524 31.408 31.823 0.182 0.000 0.648 71 V HN 0.438 nan 8.190 nan 0.000 0.447 72 K N -0.482 120.020 120.400 0.171 0.000 2.032 72 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 72 K C 2.304 178.950 176.600 0.077 0.000 1.048 72 K CA 1.534 57.885 56.287 0.106 0.000 0.927 72 K CB -0.079 32.587 32.500 0.277 0.000 0.712 72 K HN 0.371 nan 8.250 nan 0.000 0.441 73 Q N -0.556 119.322 119.800 0.129 0.000 2.119 73 Q HA -0.185 4.155 4.340 -0.000 0.000 0.201 73 Q C 1.716 177.776 176.000 0.100 0.000 0.972 73 Q CA 1.413 57.276 55.803 0.100 0.000 0.847 73 Q CB -0.535 28.271 28.738 0.114 0.000 0.903 73 Q HN 0.513 nan 8.270 nan 0.000 0.433 74 W N 2.025 123.340 121.300 0.025 0.000 2.379 74 W HA -0.093 4.567 4.660 0.000 0.000 0.307 74 W C 2.138 178.628 176.519 -0.048 0.000 1.200 74 W CA 1.310 58.667 57.345 0.019 0.000 1.297 74 W CB -0.011 29.524 29.460 0.126 0.000 1.140 74 W HN -0.013 nan 8.180 nan 0.000 0.507 75 R N 0.163 120.699 120.500 0.061 0.000 2.083 75 R HA -0.194 4.146 4.340 -0.000 0.000 0.237 75 R C 2.300 178.429 176.300 -0.285 0.000 1.137 75 R CA 1.783 57.777 56.100 -0.178 0.000 0.951 75 R CB -1.286 28.941 30.300 -0.123 0.000 0.851 75 R HN 0.321 nan 8.270 nan 0.000 0.434 76 A N 1.150 123.859 122.820 -0.184 0.000 1.902 76 A HA -0.086 4.233 4.320 -0.000 0.000 0.217 76 A C 2.327 179.796 177.584 -0.191 0.000 1.181 76 A CA 1.734 53.678 52.037 -0.154 0.000 0.623 76 A CB -0.476 18.474 19.000 -0.082 0.000 0.818 76 A HN 0.406 nan 8.150 nan 0.000 0.443 77 A N -0.617 122.063 122.820 -0.232 0.000 2.066 77 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 77 A C 1.468 178.841 177.584 -0.352 0.000 1.157 77 A CA 1.095 52.986 52.037 -0.245 0.000 0.670 77 A CB -0.289 18.589 19.000 -0.203 0.000 0.804 77 A HN 0.583 nan 8.150 nan 0.000 0.453 78 N N -0.921 117.454 118.700 -0.543 0.000 2.275 78 N HA 0.228 4.968 4.740 -0.000 0.000 0.236 78 N C 0.735 175.988 175.510 -0.428 0.000 1.154 78 N CA 0.657 53.337 53.050 -0.615 0.000 0.866 78 N CB 0.869 38.636 38.487 -1.199 0.000 1.093 78 N HN 0.528 nan 8.380 nan 0.000 0.515 79 G N 1.464 110.083 108.800 -0.303 0.000 2.136 79 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.242 79 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.242 79 G C -0.054 174.738 174.900 -0.181 0.000 0.989 79 G CA 0.118 45.096 45.100 -0.203 0.000 0.682 79 G HN 0.263 nan 8.290 nan 0.000 0.522 80 K N 0.608 120.878 120.400 -0.216 0.000 2.166 80 K HA 0.621 4.941 4.320 -0.000 0.000 0.245 80 K C 0.885 177.395 176.600 -0.151 0.000 0.967 80 K CA -0.045 56.142 56.287 -0.167 0.000 0.863 80 K CB 1.536 33.937 32.500 -0.164 0.000 1.107 80 K HN 0.422 nan 8.250 nan 0.000 0.436 81 S N 0.053 115.680 115.700 -0.122 0.000 2.573 81 S HA 0.284 4.754 4.470 -0.000 0.000 0.277 81 S C 0.479 174.967 174.600 -0.186 0.000 1.346 81 S CA -0.523 57.606 58.200 -0.119 0.000 1.034 81 S CB 1.030 64.181 63.200 -0.081 0.000 0.879 81 S HN 0.717 nan 8.310 nan 0.000 0.528 82 G N 0.434 109.120 108.800 -0.190 0.000 2.971 82 G HA2 0.613 4.573 3.960 -0.000 0.000 0.235 82 G HA3 0.613 4.573 3.960 -0.000 0.000 0.235 82 G C -0.646 174.089 174.900 -0.275 0.000 1.351 82 G CA -1.410 43.488 45.100 -0.337 0.000 1.039 82 G HN 0.654 nan 8.290 nan 0.000 0.563 83 F N 0.275 120.200 119.950 -0.042 0.000 2.545 83 F HA 0.212 4.739 4.527 -0.000 0.000 0.348 83 F C 1.213 177.027 175.800 0.023 0.000 1.163 83 F CA -0.097 57.900 58.000 -0.005 0.000 1.331 83 F CB 0.762 39.766 39.000 0.005 0.000 1.138 83 F HN 0.239 nan 8.300 nan 0.000 0.602 84 K N 3.527 124.090 120.400 0.270 0.000 2.447 84 K HA 0.020 4.340 4.320 -0.000 0.000 0.281 84 K C -0.383 176.299 176.600 0.138 0.000 1.031 84 K CA -0.214 56.168 56.287 0.159 0.000 1.019 84 K CB 0.235 32.817 32.500 0.136 0.000 0.918 84 K HN 0.574 nan 8.250 nan 0.000 0.476 85 Q N 0.000 119.857 119.800 0.095 0.000 2.315 85 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 85 Q CA 0.000 55.846 55.803 0.073 0.000 1.022 85 Q CB 0.000 28.773 28.738 0.058 0.000 1.108 85 Q HN 0.000 nan 8.270 nan 0.000 0.481