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 1bxi_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKASISDYTE AEFLQLVTTI CNADTSSEEE LVKLVTHFEE MTEHPSGSDL DATA SEQUENCE IYYPKEGDDD SPSGIVNTVQ 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 0.000 176.634 176.870 -0.394 0.000 1.165 3 L CA 0.000 54.716 54.840 -0.207 0.000 0.813 3 L CB 0.000 42.000 42.059 -0.099 0.000 0.961 4 K N 0.929 121.251 120.400 -0.129 0.000 3.350 4 K HA 0.574 4.893 4.320 -0.000 0.000 0.181 4 K C 0.044 176.805 176.600 0.268 0.000 1.064 4 K CA 0.424 56.789 56.287 0.131 0.000 0.839 4 K CB 0.176 32.804 32.500 0.215 0.000 0.819 4 K HN 0.203 nan 8.250 nan 0.000 0.523 5 A N 0.362 123.274 122.820 0.154 0.000 1.903 5 A HA 0.237 4.557 4.320 -0.000 0.000 0.213 5 A C 0.887 178.565 177.584 0.158 0.000 1.185 5 A CA 1.193 53.318 52.037 0.148 0.000 0.628 5 A CB -0.103 18.944 19.000 0.079 0.000 0.830 5 A HN 0.766 nan 8.150 nan 0.000 0.446 6 S N -2.749 113.046 115.700 0.159 0.000 2.625 6 S HA 0.489 4.959 4.470 -0.000 0.000 0.271 6 S C 0.535 175.236 174.600 0.168 0.000 1.161 6 S CA -0.049 58.219 58.200 0.114 0.000 0.820 6 S CB 0.366 63.598 63.200 0.053 0.000 1.137 6 S HN 0.305 nan 8.310 nan 0.000 0.470 7 I N 1.984 122.589 120.570 0.059 0.000 2.454 7 I HA -0.140 4.030 4.170 -0.000 0.000 0.254 7 I C 2.338 178.522 176.117 0.112 0.000 1.156 7 I CA 1.821 63.139 61.300 0.030 0.000 1.433 7 I CB -0.209 37.592 38.000 -0.332 0.000 1.082 7 I HN 0.889 nan 8.210 nan 0.000 0.432 8 S N -0.548 115.178 115.700 0.044 0.000 2.507 8 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 8 S C 1.277 175.945 174.600 0.113 0.000 0.988 8 S CA 0.946 59.180 58.200 0.056 0.000 0.944 8 S CB -0.368 62.836 63.200 0.006 0.000 0.762 8 S HN 0.458 nan 8.310 nan 0.000 0.526 9 D N -0.131 120.351 120.400 0.136 0.000 2.349 9 D HA 0.138 4.778 4.640 -0.000 0.000 0.215 9 D C -0.595 175.722 176.300 0.029 0.000 1.016 9 D CA 0.300 54.334 54.000 0.055 0.000 0.870 9 D CB -0.025 40.766 40.800 -0.015 0.000 0.917 9 D HN 0.478 nan 8.370 nan 0.000 0.524 10 Y N 1.132 121.542 120.300 0.183 0.000 2.320 10 Y HA 0.179 4.729 4.550 -0.000 0.000 0.334 10 Y C 1.342 177.375 175.900 0.221 0.000 1.055 10 Y CA -0.868 57.372 58.100 0.233 0.000 1.143 10 Y CB 1.118 39.796 38.460 0.364 0.000 1.193 10 Y HN -0.249 nan 8.280 nan 0.000 0.477 11 T N -1.607 113.098 114.554 0.251 0.000 2.788 11 T HA 0.086 4.436 4.350 -0.000 0.000 0.287 11 T C 1.154 175.816 174.700 -0.064 0.000 1.007 11 T CA -0.392 61.789 62.100 0.134 0.000 1.005 11 T CB 1.109 70.020 68.868 0.071 0.000 1.012 11 T HN 0.864 nan 8.240 nan 0.000 0.530 12 E N 0.676 120.680 120.200 -0.326 0.000 2.077 12 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 12 E C 2.293 178.714 176.600 -0.298 0.000 0.989 12 E CA 1.104 57.052 56.400 -0.752 0.000 0.800 12 E CB -0.656 28.750 29.700 -0.490 0.000 0.746 12 E HN 0.799 nan 8.360 nan 0.000 0.452 13 A N 1.285 124.038 122.820 -0.113 0.000 1.865 13 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 13 A C 1.996 179.589 177.584 0.015 0.000 1.191 13 A CA 1.940 53.955 52.037 -0.037 0.000 0.623 13 A CB -0.680 18.317 19.000 -0.006 0.000 0.826 13 A HN 0.402 nan 8.150 nan 0.000 0.444 14 E N -1.769 118.482 120.200 0.085 0.000 2.110 14 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 14 E C 1.749 178.521 176.600 0.286 0.000 0.988 14 E CA 1.095 57.614 56.400 0.198 0.000 0.804 14 E CB -0.229 29.634 29.700 0.271 0.000 0.745 14 E HN 0.667 nan 8.360 nan 0.000 0.458 15 F N 1.262 121.249 119.950 0.062 0.000 2.146 15 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 15 F C 2.097 177.853 175.800 -0.075 0.000 1.096 15 F CA 0.847 58.777 58.000 -0.117 0.000 1.275 15 F CB -0.227 38.610 39.000 -0.271 0.000 1.008 15 F HN -0.007 nan 8.300 nan 0.000 0.480 16 L N 0.541 121.744 121.223 -0.033 0.000 2.079 16 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 16 L C 2.415 179.226 176.870 -0.098 0.000 1.081 16 L CA 1.994 56.786 54.840 -0.080 0.000 0.752 16 L CB -1.114 40.919 42.059 -0.043 0.000 0.896 16 L HN 0.331 nan 8.230 nan 0.000 0.433 17 Q N -0.993 118.779 119.800 -0.048 0.000 2.030 17 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 17 Q C 2.283 178.244 176.000 -0.065 0.000 0.986 17 Q CA 2.326 58.111 55.803 -0.030 0.000 0.843 17 Q CB -0.356 28.397 28.738 0.024 0.000 0.904 17 Q HN 0.560 nan 8.270 nan 0.000 0.420 18 L N -0.020 121.150 121.223 -0.088 0.000 2.046 18 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 18 L C 2.116 178.852 176.870 -0.223 0.000 1.077 18 L CA 1.527 56.295 54.840 -0.120 0.000 0.747 18 L CB -0.577 41.364 42.059 -0.197 0.000 0.896 18 L HN 0.063 nan 8.230 nan 0.000 0.432 19 V N -0.687 119.017 119.914 -0.350 0.000 2.427 19 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 19 V C 2.456 178.401 176.094 -0.248 0.000 1.051 19 V CA 2.060 64.147 62.300 -0.355 0.000 1.048 19 V CB -1.068 30.537 31.823 -0.364 0.000 0.666 19 V HN 0.553 nan 8.190 nan 0.000 0.456 20 T N -0.280 114.170 114.554 -0.174 0.000 2.746 20 T HA -0.195 4.154 4.350 -0.000 0.000 0.267 20 T C 1.966 176.600 174.700 -0.109 0.000 1.039 20 T CA 2.090 64.115 62.100 -0.125 0.000 1.142 20 T CB -0.375 68.442 68.868 -0.085 0.000 0.866 20 T HN 0.557 nan 8.240 nan 0.000 0.444 21 T N 2.175 116.671 114.554 -0.097 0.000 2.674 21 T HA 0.035 4.384 4.350 -0.000 0.000 0.265 21 T C 2.003 176.655 174.700 -0.081 0.000 1.039 21 T CA 0.933 62.992 62.100 -0.069 0.000 1.150 21 T CB -0.424 68.417 68.868 -0.044 0.000 0.864 21 T HN 0.301 nan 8.240 nan 0.000 0.427 22 I N 0.738 121.237 120.570 -0.120 0.000 2.127 22 I HA -0.227 3.943 4.170 -0.000 0.000 0.241 22 I C 2.728 178.757 176.117 -0.146 0.000 1.075 22 I CA 1.006 62.227 61.300 -0.132 0.000 1.334 22 I CB -0.460 37.395 38.000 -0.243 0.000 1.040 22 I HN 0.333 nan 8.210 nan 0.000 0.405 23 C N 0.848 120.024 119.300 -0.207 0.000 2.425 23 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 23 C C 2.355 177.278 174.990 -0.113 0.000 1.280 23 C CA 0.895 59.788 59.018 -0.208 0.000 1.744 23 C CB -1.343 26.271 27.740 -0.209 0.000 1.989 23 C HN 0.541 nan 8.230 nan 0.000 0.491 24 N N 0.496 119.144 118.700 -0.085 0.000 2.398 24 N HA 0.141 4.881 4.740 -0.000 0.000 0.188 24 N C 0.937 176.429 175.510 -0.031 0.000 1.122 24 N CA 0.941 53.959 53.050 -0.053 0.000 0.866 24 N CB -0.195 38.263 38.487 -0.048 0.000 0.970 24 N HN 0.458 nan 8.380 nan 0.000 0.462 25 A N 1.322 124.128 122.820 -0.024 0.000 2.739 25 A HA -0.216 4.104 4.320 -0.000 0.000 0.296 25 A C 0.049 177.627 177.584 -0.011 0.000 1.488 25 A CA 0.812 52.847 52.037 -0.003 0.000 0.746 25 A CB -2.132 16.874 19.000 0.010 0.000 1.047 25 A HN 0.324 nan 8.150 nan 0.000 0.477 26 D N 0.991 121.380 120.400 -0.018 0.000 2.631 26 D HA 0.466 5.106 4.640 -0.000 0.000 0.227 26 D C 0.626 176.920 176.300 -0.010 0.000 1.146 26 D CA 0.977 54.968 54.000 -0.016 0.000 1.009 26 D CB -0.271 40.517 40.800 -0.021 0.000 1.057 26 D HN 0.788 nan 8.370 nan 0.000 0.509 27 T N -2.234 112.316 114.554 -0.006 0.000 2.838 27 T HA 0.430 4.779 4.350 -0.000 0.000 0.292 27 T C 0.791 175.490 174.700 -0.003 0.000 1.113 27 T CA -0.717 61.382 62.100 -0.002 0.000 1.008 27 T CB 1.458 70.327 68.868 0.002 0.000 1.259 27 T HN -0.128 nan 8.240 nan 0.000 0.520 28 S N 0.301 116.000 115.700 -0.001 0.000 2.492 28 S HA 0.364 4.834 4.470 -0.000 0.000 0.218 28 S C 0.750 175.349 174.600 -0.002 0.000 1.016 28 S CA 0.204 58.403 58.200 -0.002 0.000 0.916 28 S CB -0.057 63.142 63.200 -0.001 0.000 0.791 28 S HN 1.079 nan 8.310 nan 0.000 0.513 29 S N -0.238 115.461 115.700 -0.000 0.000 2.607 29 S HA 0.461 4.931 4.470 -0.000 0.000 0.273 29 S C 0.265 174.865 174.600 -0.001 0.000 1.148 29 S CA -0.736 57.463 58.200 -0.001 0.000 0.833 29 S CB 1.583 64.783 63.200 -0.000 0.000 1.130 29 S HN 0.111 nan 8.310 nan 0.000 0.470 30 E N 0.711 120.908 120.200 -0.004 0.000 2.085 30 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 30 E C 1.278 177.877 176.600 -0.001 0.000 0.994 30 E CA 2.006 58.402 56.400 -0.007 0.000 0.801 30 E CB -0.250 29.442 29.700 -0.013 0.000 0.743 30 E HN 0.747 nan 8.360 nan 0.000 0.453 31 E N 0.753 120.955 120.200 0.002 0.000 2.070 31 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 31 E C 2.023 178.631 176.600 0.014 0.000 1.004 31 E CA 1.639 58.044 56.400 0.008 0.000 0.805 31 E CB -0.132 29.572 29.700 0.007 0.000 0.744 31 E HN 0.340 nan 8.360 nan 0.000 0.451 32 E N -0.114 120.093 120.200 0.012 0.000 2.077 32 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 32 E C 1.990 178.604 176.600 0.023 0.000 0.989 32 E CA 0.698 57.107 56.400 0.015 0.000 0.800 32 E CB -0.087 29.619 29.700 0.009 0.000 0.746 32 E HN 0.093 nan 8.360 nan 0.000 0.452 33 L N 0.513 121.748 121.223 0.019 0.000 2.012 33 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 33 L C 2.220 179.115 176.870 0.042 0.000 1.073 33 L CA 1.469 56.326 54.840 0.027 0.000 0.748 33 L CB -0.574 41.498 42.059 0.020 0.000 0.891 33 L HN -0.032 nan 8.230 nan 0.000 0.431 34 V N 0.058 119.991 119.914 0.032 0.000 2.332 34 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 34 V C 2.685 178.819 176.094 0.067 0.000 1.055 34 V CA 2.136 64.459 62.300 0.038 0.000 1.038 34 V CB -0.732 31.102 31.823 0.019 0.000 0.651 34 V HN 0.575 nan 8.190 nan 0.000 0.450 35 K N 0.359 120.796 120.400 0.062 0.000 2.097 35 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 35 K C 1.884 178.554 176.600 0.117 0.000 1.049 35 K CA 1.702 58.036 56.287 0.079 0.000 0.933 35 K CB -0.459 32.072 32.500 0.052 0.000 0.717 35 K HN 0.427 nan 8.250 nan 0.000 0.442 36 L N -0.095 121.190 121.223 0.103 0.000 2.056 36 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 36 L C 2.283 179.273 176.870 0.199 0.000 1.078 36 L CA 0.839 55.764 54.840 0.141 0.000 0.749 36 L CB -0.450 41.659 42.059 0.084 0.000 0.901 36 L HN 0.000 nan 8.230 nan 0.000 0.433 37 V N -0.471 119.531 119.914 0.147 0.000 2.407 37 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 37 V C 2.562 178.799 176.094 0.238 0.000 1.055 37 V CA 2.289 64.689 62.300 0.167 0.000 1.049 37 V CB -0.752 31.166 31.823 0.158 0.000 0.662 37 V HN 0.486 nan 8.190 nan 0.000 0.455 38 T N -1.239 113.431 114.554 0.193 0.000 2.674 38 T HA -0.253 4.097 4.350 -0.000 0.000 0.265 38 T C 1.850 176.681 174.700 0.219 0.000 1.039 38 T CA 1.850 64.058 62.100 0.179 0.000 1.150 38 T CB -0.469 68.480 68.868 0.136 0.000 0.864 38 T HN 0.640 nan 8.240 nan 0.000 0.427 39 H N -0.012 119.150 119.070 0.152 0.000 2.319 39 H HA -0.156 4.400 4.556 -0.000 0.000 0.297 39 H C 2.269 177.719 175.328 0.203 0.000 1.097 39 H CA 1.968 58.115 56.048 0.165 0.000 1.285 39 H CB -0.426 29.439 29.762 0.171 0.000 1.368 39 H HN 0.405 nan 8.280 nan 0.000 0.495 40 F N 1.910 121.882 119.950 0.037 0.000 2.091 40 F HA -0.238 4.289 4.527 0.000 0.000 0.299 40 F C 2.424 178.225 175.800 0.002 0.000 1.103 40 F CA 2.171 60.162 58.000 -0.016 0.000 1.228 40 F CB -0.310 38.683 39.000 -0.013 0.000 0.984 40 F HN 0.238 nan 8.300 nan 0.000 0.477 41 E N -0.040 120.251 120.200 0.152 0.000 2.085 41 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 41 E C 2.121 178.671 176.600 -0.083 0.000 0.994 41 E CA 1.663 58.074 56.400 0.017 0.000 0.801 41 E CB -0.313 29.460 29.700 0.122 0.000 0.743 41 E HN 0.617 nan 8.360 nan 0.000 0.453 42 E N -0.117 120.056 120.200 -0.045 0.000 2.110 42 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 42 E C 1.995 178.531 176.600 -0.107 0.000 0.988 42 E CA 0.831 57.204 56.400 -0.046 0.000 0.804 42 E CB 0.071 29.778 29.700 0.012 0.000 0.745 42 E HN 0.187 nan 8.360 nan 0.000 0.458 43 M N 0.115 119.589 119.600 -0.211 0.000 2.123 43 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 43 M C 2.682 178.840 176.300 -0.237 0.000 1.069 43 M CA 1.734 56.904 55.300 -0.216 0.000 1.133 43 M CB -1.352 31.093 32.600 -0.257 0.000 1.356 43 M HN 0.198 nan 8.290 nan 0.000 0.415 44 T N -2.041 112.314 114.554 -0.332 0.000 2.812 44 T HA -0.082 4.268 4.350 -0.000 0.000 0.264 44 T C 0.868 175.492 174.700 -0.127 0.000 1.042 44 T CA 1.443 63.356 62.100 -0.311 0.000 1.140 44 T CB -0.172 68.405 68.868 -0.484 0.000 0.870 44 T HN 0.539 nan 8.240 nan 0.000 0.445 45 E N -0.670 119.454 120.200 -0.127 0.000 3.628 45 E HA -0.227 4.123 4.350 -0.000 0.000 0.309 45 E C -0.040 176.449 176.600 -0.185 0.000 0.839 45 E CA 0.602 56.972 56.400 -0.049 0.000 1.123 45 E CB -2.385 27.360 29.700 0.075 0.000 1.568 45 E HN 0.893 nan 8.360 nan 0.000 0.440 46 H N 0.391 119.146 119.070 -0.525 0.000 2.803 46 H HA 0.062 4.618 4.556 -0.000 0.000 0.330 46 H C -1.351 173.685 175.328 -0.486 0.000 1.057 46 H CA -1.082 54.394 56.048 -0.954 0.000 1.458 46 H CB 0.986 30.223 29.762 -0.875 0.000 1.470 46 H HN -0.157 nan 8.280 nan 0.000 0.560 47 P HA -0.162 nan 4.420 nan 0.000 0.217 47 P C 0.987 178.297 177.300 0.016 0.000 1.148 47 P CA 1.289 64.306 63.100 -0.137 0.000 0.828 47 P CB 0.300 31.924 31.700 -0.127 0.000 0.783 48 S N -1.437 114.365 115.700 0.171 0.000 2.515 48 S HA 0.195 4.665 4.470 -0.000 0.000 0.231 48 S C 1.490 176.131 174.600 0.067 0.000 0.987 48 S CA 0.747 59.007 58.200 0.100 0.000 0.936 48 S CB -1.000 62.230 63.200 0.050 0.000 0.766 48 S HN 0.463 nan 8.310 nan 0.000 0.528 49 G N 1.964 110.801 108.800 0.062 0.000 2.574 49 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.286 49 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.286 49 G C 1.009 176.013 174.900 0.174 0.000 1.212 49 G CA 0.677 45.837 45.100 0.099 0.000 0.979 49 G HN 0.927 nan 8.290 nan 0.000 0.557 50 S N 0.353 116.168 115.700 0.192 0.000 2.607 50 S HA 0.066 4.535 4.470 -0.000 0.000 0.224 50 S C 1.434 176.185 174.600 0.250 0.000 0.969 50 S CA 1.577 59.924 58.200 0.245 0.000 0.927 50 S CB 0.064 63.425 63.200 0.270 0.000 0.772 50 S HN 0.531 nan 8.310 nan 0.000 0.533 51 D N 2.237 122.757 120.400 0.201 0.000 2.263 51 D HA 0.004 4.644 4.640 -0.000 0.000 0.208 51 D C 1.744 178.096 176.300 0.088 0.000 0.971 51 D CA 0.610 54.744 54.000 0.224 0.000 0.867 51 D CB -0.377 40.525 40.800 0.170 0.000 0.929 51 D HN 0.413 nan 8.370 nan 0.000 0.492 52 L N 0.041 121.269 121.223 0.008 0.000 2.127 52 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 52 L C 2.180 178.960 176.870 -0.151 0.000 1.089 52 L CA 0.837 55.633 54.840 -0.072 0.000 0.757 52 L CB -0.196 41.848 42.059 -0.024 0.000 0.899 52 L HN 0.051 nan 8.230 nan 0.000 0.434 53 I N -2.644 117.761 120.570 -0.276 0.000 2.628 53 I HA -0.173 3.997 4.170 -0.000 0.000 0.255 53 I C 1.717 177.451 176.117 -0.639 0.000 1.119 53 I CA 0.865 61.809 61.300 -0.592 0.000 1.448 53 I CB 0.057 37.474 38.000 -0.971 0.000 1.133 53 I HN 0.050 nan 8.210 nan 0.000 0.438 54 Y N -1.516 118.681 120.300 -0.172 0.000 2.535 54 Y HA 0.171 4.720 4.550 -0.000 0.000 0.266 54 Y C 0.102 175.620 175.900 -0.636 0.000 1.088 54 Y CA -0.041 57.843 58.100 -0.361 0.000 1.285 54 Y CB 0.356 38.633 38.460 -0.304 0.000 1.166 54 Y HN -0.015 nan 8.280 nan 0.000 0.525 55 Y N 0.964 121.304 120.300 0.067 0.000 2.490 55 Y HA 0.366 4.916 4.550 -0.001 0.000 0.346 55 Y C -2.579 173.324 175.900 0.004 0.000 1.023 55 Y CA -3.122 55.000 58.100 0.038 0.000 1.142 55 Y CB 0.176 38.663 38.460 0.045 0.000 1.126 55 Y HN -0.102 nan 8.280 nan 0.000 0.647 56 P HA 0.131 nan 4.420 nan 0.000 0.272 56 P C -0.325 177.000 177.300 0.043 0.000 1.240 56 P CA -0.468 62.642 63.100 0.018 0.000 0.791 56 P CB 1.299 32.980 31.700 -0.031 0.000 0.978 57 K N 0.629 121.050 120.400 0.035 0.000 2.258 57 K HA 0.096 4.416 4.320 -0.000 0.000 0.264 57 K C 0.029 176.647 176.600 0.030 0.000 1.007 57 K CA -0.161 56.150 56.287 0.041 0.000 0.941 57 K CB -0.020 32.507 32.500 0.045 0.000 0.966 57 K HN 0.411 nan 8.250 nan 0.000 0.480 58 E N 1.053 121.272 120.200 0.033 0.000 2.905 58 E HA 0.007 4.357 4.350 -0.000 0.000 0.240 58 E C 0.870 177.483 176.600 0.022 0.000 0.990 58 E CA 0.757 57.172 56.400 0.026 0.000 0.954 58 E CB -0.522 29.194 29.700 0.027 0.000 0.908 58 E HN 0.749 nan 8.360 nan 0.000 0.532 59 G N 2.557 111.366 108.800 0.016 0.000 2.176 59 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.253 59 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.253 59 G C -0.371 174.538 174.900 0.015 0.000 0.979 59 G CA -0.001 45.108 45.100 0.015 0.000 0.641 59 G HN 0.588 nan 8.290 nan 0.000 0.530 60 D N 0.913 121.321 120.400 0.013 0.000 2.264 60 D HA 0.449 5.088 4.640 -0.000 0.000 0.250 60 D C -0.015 176.284 176.300 -0.002 0.000 1.113 60 D CA -0.238 53.770 54.000 0.012 0.000 0.871 60 D CB 1.016 41.823 40.800 0.012 0.000 1.167 60 D HN 0.118 nan 8.370 nan 0.000 0.447 61 D N 1.840 122.241 120.400 0.001 0.000 2.348 61 D HA -0.036 4.604 4.640 -0.000 0.000 0.259 61 D C -0.001 176.282 176.300 -0.028 0.000 1.296 61 D CA -0.315 53.678 54.000 -0.010 0.000 0.931 61 D CB 0.361 41.162 40.800 0.001 0.000 1.067 61 D HN 0.307 nan 8.370 nan 0.000 0.503 62 D N 1.118 121.486 120.400 -0.052 0.000 2.352 62 D HA -0.037 4.603 4.640 -0.000 0.000 0.236 62 D C 0.356 176.591 176.300 -0.108 0.000 1.148 62 D CA -0.424 53.521 54.000 -0.091 0.000 0.844 62 D CB -0.491 40.238 40.800 -0.119 0.000 0.933 62 D HN 0.169 nan 8.370 nan 0.000 0.507 63 S N -0.428 115.227 115.700 -0.075 0.000 2.614 63 S HA 0.287 4.757 4.470 -0.000 0.000 0.265 63 S C -1.535 173.018 174.600 -0.078 0.000 1.303 63 S CA -0.955 57.200 58.200 -0.074 0.000 1.000 63 S CB 1.756 64.928 63.200 -0.047 0.000 0.935 63 S HN -0.204 nan 8.310 nan 0.000 0.551 64 P HA -0.136 nan 4.420 nan 0.000 0.214 64 P C 1.859 179.135 177.300 -0.040 0.000 1.163 64 P CA 2.017 65.062 63.100 -0.090 0.000 0.883 64 P CB -0.363 31.277 31.700 -0.099 0.000 0.788 65 S N -0.750 114.937 115.700 -0.022 0.000 2.368 65 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 65 S C 2.379 176.997 174.600 0.030 0.000 1.030 65 S CA 1.400 59.605 58.200 0.008 0.000 0.999 65 S CB -2.097 61.106 63.200 0.006 0.000 0.844 65 S HN 0.235 nan 8.310 nan 0.000 0.459 66 G N 2.250 111.057 108.800 0.011 0.000 2.491 66 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 66 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 66 G C 1.379 176.304 174.900 0.042 0.000 1.180 66 G CA 1.184 46.295 45.100 0.019 0.000 0.774 66 G HN 0.555 nan 8.290 nan 0.000 0.562 67 I N 0.228 120.813 120.570 0.026 0.000 2.142 67 I HA -0.172 3.998 4.170 -0.000 0.000 0.240 67 I C 2.853 179.084 176.117 0.191 0.000 1.078 67 I CA 0.667 62.008 61.300 0.068 0.000 1.343 67 I CB -0.408 37.586 38.000 -0.010 0.000 1.046 67 I HN 0.045 nan 8.210 nan 0.000 0.405 68 V N 1.102 121.141 119.914 0.208 0.000 2.282 68 V HA -0.365 3.755 4.120 -0.000 0.000 0.249 68 V C 2.317 178.580 176.094 0.281 0.000 1.057 68 V CA 2.396 64.900 62.300 0.339 0.000 1.032 68 V CB -1.017 30.957 31.823 0.250 0.000 0.645 68 V HN 0.571 nan 8.190 nan 0.000 0.447 69 N N -0.045 118.763 118.700 0.181 0.000 2.061 69 N HA -0.219 4.521 4.740 -0.000 0.000 0.193 69 N C 1.806 177.416 175.510 0.166 0.000 1.030 69 N CA 2.278 55.422 53.050 0.157 0.000 0.856 69 N CB -0.118 38.432 38.487 0.104 0.000 1.023 69 N HN 0.515 nan 8.380 nan 0.000 0.424 70 T N 0.783 115.427 114.554 0.150 0.000 2.720 70 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 70 T C 2.038 176.864 174.700 0.210 0.000 1.037 70 T CA 1.198 63.390 62.100 0.152 0.000 1.144 70 T CB -0.286 68.635 68.868 0.088 0.000 0.864 70 T HN 0.059 nan 8.240 nan 0.000 0.444 71 V N 1.279 121.324 119.914 0.218 0.000 2.307 71 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 71 V C 2.679 178.888 176.094 0.193 0.000 1.045 71 V CA 1.729 64.160 62.300 0.219 0.000 1.024 71 V CB -0.637 31.311 31.823 0.209 0.000 0.651 71 V HN 0.489 nan 8.190 nan 0.000 0.449 72 Q N 0.127 120.036 119.800 0.182 0.000 2.061 72 Q HA -0.327 4.013 4.340 -0.000 0.000 0.204 72 Q C 2.360 178.408 176.000 0.080 0.000 0.984 72 Q CA 2.582 58.451 55.803 0.110 0.000 0.846 72 Q CB -0.078 28.812 28.738 0.254 0.000 0.902 72 Q HN 0.896 nan 8.270 nan 0.000 0.421 73 Q N -1.399 118.479 119.800 0.131 0.000 2.167 73 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 73 Q C 1.747 177.818 176.000 0.119 0.000 0.970 73 Q CA 1.415 57.281 55.803 0.104 0.000 0.855 73 Q CB -0.763 28.043 28.738 0.114 0.000 0.911 73 Q HN 0.492 nan 8.270 nan 0.000 0.438 74 W N 1.884 123.203 121.300 0.032 0.000 2.409 74 W HA 0.030 4.691 4.660 0.000 0.000 0.299 74 W C 2.108 178.598 176.519 -0.049 0.000 1.203 74 W CA 1.123 58.480 57.345 0.021 0.000 1.298 74 W CB 0.158 29.700 29.460 0.135 0.000 1.127 74 W HN -0.111 nan 8.180 nan 0.000 0.528 75 R N 0.198 120.735 120.500 0.061 0.000 2.080 75 R HA -0.173 4.167 4.340 -0.000 0.000 0.236 75 R C 2.408 178.535 176.300 -0.289 0.000 1.137 75 R CA 1.728 57.722 56.100 -0.176 0.000 0.943 75 R CB -1.261 28.966 30.300 -0.123 0.000 0.846 75 R HN 0.274 nan 8.270 nan 0.000 0.431 76 A N 1.456 124.166 122.820 -0.185 0.000 1.884 76 A HA -0.214 4.105 4.320 -0.000 0.000 0.219 76 A C 2.367 179.833 177.584 -0.197 0.000 1.197 76 A CA 2.145 54.087 52.037 -0.157 0.000 0.637 76 A CB -0.800 18.148 19.000 -0.086 0.000 0.827 76 A HN 0.451 nan 8.150 nan 0.000 0.450 77 A N -1.011 121.673 122.820 -0.225 0.000 2.121 77 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 77 A C 1.601 178.964 177.584 -0.368 0.000 1.154 77 A CA 1.243 53.133 52.037 -0.245 0.000 0.679 77 A CB -0.383 18.499 19.000 -0.196 0.000 0.795 77 A HN 0.592 nan 8.150 nan 0.000 0.458 78 N N -0.892 117.472 118.700 -0.561 0.000 2.214 78 N HA 0.182 4.922 4.740 -0.000 0.000 0.214 78 N C 0.891 176.149 175.510 -0.419 0.000 1.132 78 N CA 0.748 53.415 53.050 -0.638 0.000 0.856 78 N CB 0.679 38.379 38.487 -1.313 0.000 1.020 78 N HN 0.548 nan 8.380 nan 0.000 0.509 79 G N 1.404 110.026 108.800 -0.296 0.000 2.148 79 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.254 79 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.254 79 G C 0.032 174.819 174.900 -0.188 0.000 0.981 79 G CA 0.225 45.202 45.100 -0.205 0.000 0.670 79 G HN 0.252 nan 8.290 nan 0.000 0.528 80 K N 0.628 120.895 120.400 -0.223 0.000 2.123 80 K HA 0.605 4.925 4.320 -0.000 0.000 0.248 80 K C 0.858 177.364 176.600 -0.157 0.000 0.969 80 K CA -0.032 56.149 56.287 -0.175 0.000 0.882 80 K CB 1.451 33.842 32.500 -0.183 0.000 1.080 80 K HN 0.409 nan 8.250 nan 0.000 0.441 81 S N -0.151 115.470 115.700 -0.132 0.000 2.579 81 S HA 0.323 4.793 4.470 -0.000 0.000 0.275 81 S C 0.536 175.015 174.600 -0.202 0.000 1.345 81 S CA -0.726 57.396 58.200 -0.130 0.000 1.031 81 S CB 1.107 64.251 63.200 -0.094 0.000 0.892 81 S HN 0.716 nan 8.310 nan 0.000 0.529 82 G N 0.086 108.760 108.800 -0.210 0.000 2.828 82 G HA2 0.609 4.569 3.960 -0.000 0.000 0.244 82 G HA3 0.609 4.569 3.960 -0.000 0.000 0.244 82 G C -0.746 173.955 174.900 -0.332 0.000 1.365 82 G CA -1.126 43.761 45.100 -0.355 0.000 1.041 82 G HN 0.534 nan 8.290 nan 0.000 0.560 83 F N 0.429 120.351 119.950 -0.048 0.000 2.496 83 F HA 0.280 4.807 4.527 -0.000 0.000 0.344 83 F C 1.291 177.099 175.800 0.013 0.000 1.155 83 F CA -0.183 57.809 58.000 -0.014 0.000 1.302 83 F CB 0.659 39.662 39.000 0.005 0.000 1.159 83 F HN 0.173 nan 8.300 nan 0.000 0.595 84 K N 2.116 122.677 120.400 0.268 0.000 2.485 84 K HA 0.168 4.487 4.320 -0.000 0.000 0.277 84 K C -0.154 176.523 176.600 0.128 0.000 0.990 84 K CA 0.331 56.708 56.287 0.149 0.000 0.994 84 K CB 0.395 32.974 32.500 0.130 0.000 0.906 84 K HN 0.811 nan 8.250 nan 0.000 0.488 85 Q N 0.000 119.849 119.800 0.081 0.000 2.315 85 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 85 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 85 Q CB 0.000 28.774 28.738 0.060 0.000 1.108 85 Q HN 0.000 nan 8.270 nan 0.000 0.481