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 2qie_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVLYFAEIK DILQKAQEDI VLEQALTVQQ FEDLLFERYP QINNKKFQVA DATA SEQUENCE VNEEFVQKSD FIQPNDTVAL IPPVSGG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.278 176.300 -0.037 0.000 0.000 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.000 1 M CB 0.000 32.573 32.600 -0.045 0.000 0.000 2 K N 4.247 124.608 120.400 -0.064 0.000 2.263 2 K HA 0.639 4.958 4.320 -0.001 0.000 0.272 2 K C -1.428 175.100 176.600 -0.120 0.000 1.033 2 K CA -0.482 55.761 56.287 -0.073 0.000 0.884 2 K CB 1.197 33.656 32.500 -0.069 0.000 1.107 2 K HN 0.553 nan 8.250 nan 0.000 0.460 3 V N 6.297 126.127 119.914 -0.139 0.000 2.439 3 V HA 0.345 4.465 4.120 -0.001 0.000 0.282 3 V C -0.056 175.729 176.094 -0.516 0.000 1.039 3 V CA -0.760 61.378 62.300 -0.270 0.000 0.913 3 V CB 1.120 32.839 31.823 -0.173 0.000 0.983 3 V HN 0.678 nan 8.190 nan 0.000 0.460 4 L N 5.326 126.220 121.223 -0.548 0.000 2.346 4 L HA 0.623 4.962 4.340 -0.001 0.000 0.276 4 L C -1.187 175.201 176.870 -0.803 0.000 1.006 4 L CA -0.601 53.868 54.840 -0.617 0.000 0.817 4 L CB 1.657 43.534 42.059 -0.304 0.000 1.272 4 L HN 0.549 nan 8.230 nan 0.000 0.421 5 Y N 1.713 121.690 120.300 -0.539 0.000 2.446 5 Y HA 0.668 5.218 4.550 -0.000 0.000 0.345 5 Y C -0.559 174.926 175.900 -0.691 0.000 0.984 5 Y CA -0.707 57.132 58.100 -0.435 0.000 1.058 5 Y CB 2.046 40.337 38.460 -0.281 0.000 1.220 5 Y HN 0.273 nan 8.280 nan 0.000 0.455 6 F N 0.100 120.114 119.950 0.107 0.000 2.626 6 F HA 0.689 5.215 4.527 -0.001 0.000 0.311 6 F C 0.651 176.479 175.800 0.047 0.000 1.088 6 F CA -0.508 57.527 58.000 0.058 0.000 0.949 6 F CB 1.495 40.520 39.000 0.042 0.000 1.322 6 F HN 0.727 nan 8.300 nan 0.000 0.461 7 A N 0.795 123.760 122.820 0.242 0.000 5.391 7 A HA -0.372 3.947 4.320 -0.001 0.000 0.315 7 A C 1.700 179.335 177.584 0.086 0.000 1.874 7 A CA 1.623 53.746 52.037 0.143 0.000 0.714 7 A CB -1.752 17.332 19.000 0.141 0.000 1.335 7 A HN 0.938 nan 8.150 nan 0.000 0.382 8 E N -0.544 119.701 120.200 0.075 0.000 2.204 8 E HA -0.048 4.301 4.350 -0.001 0.000 0.194 8 E C 1.926 178.530 176.600 0.007 0.000 0.989 8 E CA 1.179 57.603 56.400 0.041 0.000 0.824 8 E CB -0.213 29.518 29.700 0.051 0.000 0.756 8 E HN 0.604 nan 8.360 nan 0.000 0.477 9 I N 0.697 121.273 120.570 0.011 0.000 2.286 9 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 9 I C 2.582 178.606 176.117 -0.154 0.000 1.104 9 I CA 0.798 62.054 61.300 -0.073 0.000 1.397 9 I CB -0.180 37.784 38.000 -0.059 0.000 1.072 9 I HN 0.039 nan 8.210 nan 0.000 0.417 10 K N 0.924 121.284 120.400 -0.066 0.000 2.044 10 K HA -0.271 4.048 4.320 -0.001 0.000 0.210 10 K C 1.653 178.190 176.600 -0.105 0.000 1.049 10 K CA 2.170 58.406 56.287 -0.084 0.000 0.927 10 K CB -0.075 32.408 32.500 -0.029 0.000 0.713 10 K HN 0.216 nan 8.250 nan 0.000 0.443 11 D N 0.437 120.799 120.400 -0.064 0.000 2.097 11 D HA -0.124 4.515 4.640 -0.001 0.000 0.195 11 D C 1.932 178.179 176.300 -0.088 0.000 0.989 11 D CA 1.128 55.094 54.000 -0.057 0.000 0.827 11 D CB -0.105 40.680 40.800 -0.025 0.000 0.966 11 D HN 0.272 nan 8.370 nan 0.000 0.456 12 I N 0.380 120.886 120.570 -0.108 0.000 2.163 12 I HA -0.198 3.971 4.170 -0.001 0.000 0.240 12 I C 2.170 178.170 176.117 -0.194 0.000 1.081 12 I CA 0.720 61.947 61.300 -0.123 0.000 1.353 12 I CB -0.130 37.806 38.000 -0.107 0.000 1.054 12 I HN -0.036 nan 8.210 nan 0.000 0.407 13 L N 0.242 121.273 121.223 -0.320 0.000 2.551 13 L HA -0.092 4.247 4.340 -0.001 0.000 0.228 13 L C 0.602 177.288 176.870 -0.306 0.000 1.153 13 L CA 0.309 54.867 54.840 -0.469 0.000 0.851 13 L CB -0.439 41.106 42.059 -0.857 0.000 0.959 13 L HN 0.398 nan 8.230 nan 0.000 0.451 14 Q N 0.833 120.513 119.800 -0.199 0.000 2.475 14 Q HA -0.205 4.135 4.340 -0.001 0.000 0.280 14 Q C -0.279 175.655 176.000 -0.110 0.000 1.234 14 Q CA 1.282 57.011 55.803 -0.122 0.000 0.873 14 Q CB -1.632 27.052 28.738 -0.089 0.000 1.256 14 Q HN 0.771 nan 8.270 nan 0.000 0.475 15 K N -4.031 116.289 120.400 -0.134 0.000 2.587 15 K HA 0.751 5.070 4.320 -0.001 0.000 0.276 15 K C 0.130 176.718 176.600 -0.020 0.000 0.956 15 K CA -0.202 56.043 56.287 -0.070 0.000 0.857 15 K CB 0.972 33.441 32.500 -0.052 0.000 1.431 15 K HN -0.115 nan 8.250 nan 0.000 0.420 16 A N 1.182 124.001 122.820 -0.002 0.000 1.997 16 A HA 0.040 4.359 4.320 -0.001 0.000 0.212 16 A C 0.436 177.984 177.584 -0.060 0.000 1.178 16 A CA 1.337 53.343 52.037 -0.052 0.000 0.698 16 A CB -0.179 18.770 19.000 -0.085 0.000 0.842 16 A HN 0.798 nan 8.150 nan 0.000 0.458 17 Q N -1.131 118.676 119.800 0.011 0.000 2.685 17 Q HA 0.606 4.945 4.340 -0.001 0.000 0.301 17 Q C -1.557 174.472 176.000 0.048 0.000 0.924 17 Q CA -0.805 54.957 55.803 -0.067 0.000 0.755 17 Q CB 0.938 29.596 28.738 -0.134 0.000 1.470 17 Q HN 0.417 nan 8.270 nan 0.000 0.434 18 E N 0.019 120.223 120.200 0.008 0.000 2.429 18 E HA 0.441 4.790 4.350 -0.001 0.000 0.280 18 E C -1.685 174.934 176.600 0.030 0.000 1.068 18 E CA -0.927 55.513 56.400 0.067 0.000 0.837 18 E CB 1.542 31.347 29.700 0.176 0.000 1.357 18 E HN 0.502 nan 8.360 nan 0.000 0.455 19 D N 1.355 121.781 120.400 0.042 0.000 2.408 19 D HA 0.455 5.095 4.640 -0.001 0.000 0.243 19 D C -0.571 175.758 176.300 0.048 0.000 1.075 19 D CA -0.245 53.772 54.000 0.028 0.000 0.832 19 D CB 1.510 42.318 40.800 0.014 0.000 1.162 19 D HN 0.357 nan 8.370 nan 0.000 0.515 20 I N 1.450 122.053 120.570 0.055 0.000 2.378 20 I HA 0.243 4.413 4.170 -0.001 0.000 0.291 20 I C 0.156 176.300 176.117 0.044 0.000 0.992 20 I CA -1.163 60.175 61.300 0.063 0.000 1.154 20 I CB 2.056 40.119 38.000 0.105 0.000 1.315 20 I HN -0.080 nan 8.210 nan 0.000 0.448 21 V N 6.721 126.656 119.914 0.034 0.000 2.555 21 V HA 0.221 4.341 4.120 -0.001 0.000 0.286 21 V C 0.116 176.229 176.094 0.031 0.000 1.044 21 V CA -0.235 62.080 62.300 0.025 0.000 1.026 21 V CB 1.094 32.928 31.823 0.018 0.000 0.981 21 V HN 0.388 nan 8.190 nan 0.000 0.480 22 L N 4.617 125.856 121.223 0.027 0.000 2.341 22 L HA 0.468 4.807 4.340 -0.001 0.000 0.278 22 L C 1.067 177.950 176.870 0.022 0.000 1.005 22 L CA 0.033 54.892 54.840 0.032 0.000 0.818 22 L CB 1.708 43.788 42.059 0.035 0.000 1.259 22 L HN 0.718 nan 8.230 nan 0.000 0.418 23 E N 1.769 121.983 120.200 0.023 0.000 2.051 23 E HA -0.078 4.272 4.350 -0.001 0.000 0.189 23 E C 0.174 176.783 176.600 0.014 0.000 0.979 23 E CA 0.733 57.142 56.400 0.016 0.000 0.803 23 E CB 0.429 30.139 29.700 0.015 0.000 0.761 23 E HN 0.630 nan 8.360 nan 0.000 0.451 24 Q N -0.126 119.687 119.800 0.022 0.000 2.458 24 Q HA 0.659 4.999 4.340 -0.001 0.000 0.282 24 Q C -0.989 175.033 176.000 0.037 0.000 1.106 24 Q CA -0.972 54.844 55.803 0.020 0.000 0.814 24 Q CB 1.637 30.387 28.738 0.020 0.000 1.425 24 Q HN -0.023 nan 8.270 nan 0.000 0.437 25 A N 1.600 124.439 122.820 0.032 0.000 2.406 25 A HA 0.534 4.853 4.320 -0.001 0.000 0.243 25 A C -0.090 177.578 177.584 0.141 0.000 1.082 25 A CA -0.289 51.789 52.037 0.069 0.000 0.786 25 A CB 0.002 19.021 19.000 0.032 0.000 1.029 25 A HN 0.756 nan 8.150 nan 0.000 0.495 26 L N -0.847 120.499 121.223 0.205 0.000 2.540 26 L HA 0.794 5.133 4.340 -0.001 0.000 0.256 26 L C -0.084 176.906 176.870 0.199 0.000 1.001 26 L CA -0.652 54.322 54.840 0.222 0.000 0.843 26 L CB 1.774 43.925 42.059 0.152 0.000 1.436 26 L HN 0.785 nan 8.230 nan 0.000 0.410 27 T N -1.234 113.368 114.554 0.079 0.000 2.868 27 T HA 0.286 4.636 4.350 -0.001 0.000 0.292 27 T C 1.292 175.993 174.700 0.001 0.000 1.028 27 T CA -0.217 61.801 62.100 -0.136 0.000 1.059 27 T CB 1.503 70.226 68.868 -0.242 0.000 0.991 27 T HN 0.480 nan 8.240 nan 0.000 0.531 28 V N 1.504 121.402 119.914 -0.027 0.000 2.392 28 V HA -0.186 3.933 4.120 -0.001 0.000 0.249 28 V C 2.992 179.171 176.094 0.143 0.000 1.059 28 V CA 2.246 64.604 62.300 0.097 0.000 1.051 28 V CB -1.176 30.686 31.823 0.065 0.000 0.658 28 V HN 0.958 nan 8.190 nan 0.000 0.455 29 Q N 0.432 120.263 119.800 0.051 0.000 2.030 29 Q HA -0.257 4.083 4.340 -0.001 0.000 0.204 29 Q C 2.234 178.274 176.000 0.067 0.000 0.986 29 Q CA 2.103 57.937 55.803 0.051 0.000 0.843 29 Q CB -0.437 28.310 28.738 0.014 0.000 0.904 29 Q HN 0.707 nan 8.270 nan 0.000 0.420 30 Q N -1.221 118.621 119.800 0.071 0.000 2.170 30 Q HA -0.134 4.206 4.340 -0.001 0.000 0.203 30 Q C 1.820 177.881 176.000 0.101 0.000 0.976 30 Q CA 1.247 57.097 55.803 0.078 0.000 0.858 30 Q CB -0.265 28.524 28.738 0.085 0.000 0.907 30 Q HN 0.432 nan 8.270 nan 0.000 0.433 31 F N 1.908 121.857 119.950 -0.002 0.000 2.134 31 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 31 F C 1.806 177.576 175.800 -0.049 0.000 1.097 31 F CA 1.542 59.536 58.000 -0.010 0.000 1.264 31 F CB -0.029 38.972 39.000 0.003 0.000 1.001 31 F HN 0.009 nan 8.300 nan 0.000 0.479 32 E N -0.019 120.055 120.200 -0.210 0.000 2.077 32 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 32 E C 1.855 178.215 176.600 -0.399 0.000 0.989 32 E CA 1.416 57.552 56.400 -0.441 0.000 0.800 32 E CB -0.315 29.297 29.700 -0.147 0.000 0.746 32 E HN 0.463 nan 8.360 nan 0.000 0.452 33 D N 1.020 121.360 120.400 -0.100 0.000 2.123 33 D HA -0.171 4.468 4.640 -0.001 0.000 0.196 33 D C 1.938 178.205 176.300 -0.055 0.000 0.992 33 D CA 0.567 54.576 54.000 0.014 0.000 0.833 33 D CB -0.310 40.513 40.800 0.038 0.000 0.954 33 D HN 0.112 nan 8.370 nan 0.000 0.455 34 L N 0.541 121.680 121.223 -0.140 0.000 2.017 34 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 34 L C 2.169 178.892 176.870 -0.244 0.000 1.073 34 L CA 1.292 56.039 54.840 -0.156 0.000 0.745 34 L CB -0.778 41.206 42.059 -0.124 0.000 0.894 34 L HN 0.035 nan 8.230 nan 0.000 0.432 35 L N -0.465 120.496 121.223 -0.436 0.000 2.056 35 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 35 L C 2.395 179.166 176.870 -0.164 0.000 1.078 35 L CA 1.875 56.468 54.840 -0.412 0.000 0.749 35 L CB -0.669 40.977 42.059 -0.688 0.000 0.901 35 L HN 0.153 nan 8.230 nan 0.000 0.433 36 F N -0.970 118.952 119.950 -0.047 0.000 2.325 36 F HA -0.142 4.384 4.527 -0.001 0.000 0.299 36 F C 2.463 178.246 175.800 -0.029 0.000 1.090 36 F CA 0.679 58.683 58.000 0.007 0.000 1.392 36 F CB -0.025 38.990 39.000 0.025 0.000 1.053 36 F HN 0.186 nan 8.300 nan 0.000 0.521 37 E N 0.882 121.139 120.200 0.095 0.000 2.152 37 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 37 E C 2.306 178.869 176.600 -0.062 0.000 0.983 37 E CA 0.650 57.061 56.400 0.018 0.000 0.818 37 E CB 0.006 29.702 29.700 -0.006 0.000 0.758 37 E HN 0.215 nan 8.360 nan 0.000 0.467 38 R N -0.934 119.458 120.500 -0.179 0.000 2.090 38 R HA -0.043 4.297 4.340 -0.001 0.000 0.228 38 R C 0.162 176.219 176.300 -0.405 0.000 1.110 38 R CA 1.029 56.881 56.100 -0.413 0.000 0.973 38 R CB 0.177 30.033 30.300 -0.740 0.000 0.869 38 R HN 0.244 nan 8.270 nan 0.000 0.440 39 Y N -0.106 120.213 120.300 0.031 0.000 2.511 39 Y HA 0.304 4.854 4.550 -0.001 0.000 0.356 39 Y C -1.783 174.170 175.900 0.089 0.000 1.002 39 Y CA -2.249 55.869 58.100 0.030 0.000 1.127 39 Y CB 1.613 40.062 38.460 -0.017 0.000 1.137 39 Y HN 0.125 nan 8.280 nan 0.000 0.652 40 P HA -0.303 nan 4.420 nan 0.000 0.217 40 P C 1.361 178.712 177.300 0.085 0.000 1.148 40 P CA 1.577 64.744 63.100 0.111 0.000 0.834 40 P CB 0.317 32.051 31.700 0.057 0.000 0.783 41 Q N 0.795 120.651 119.800 0.093 0.000 2.439 41 Q HA -0.125 4.214 4.340 -0.001 0.000 0.211 41 Q C 1.707 177.739 176.000 0.054 0.000 0.978 41 Q CA 1.274 57.107 55.803 0.050 0.000 0.897 41 Q CB -1.042 27.712 28.738 0.027 0.000 0.956 41 Q HN 0.460 nan 8.270 nan 0.000 0.483 42 I N -1.524 119.118 120.570 0.121 0.000 3.927 42 I HA 0.236 4.405 4.170 -0.001 0.000 0.332 42 I C 0.696 176.943 176.117 0.217 0.000 1.485 42 I CA -0.188 61.217 61.300 0.174 0.000 1.131 42 I CB -0.070 38.043 38.000 0.188 0.000 1.092 42 I HN -0.121 nan 8.210 nan 0.000 0.410 43 N N 0.972 119.652 118.700 -0.033 0.000 2.515 43 N HA -0.161 4.579 4.740 -0.001 0.000 0.185 43 N C 0.904 176.121 175.510 -0.489 0.000 1.109 43 N CA 0.905 53.583 53.050 -0.620 0.000 0.903 43 N CB -0.518 37.658 38.487 -0.518 0.000 0.969 43 N HN 0.521 nan 8.380 nan 0.000 0.450 44 N N -0.689 117.908 118.700 -0.171 0.000 2.204 44 N HA 0.083 4.823 4.740 -0.001 0.000 0.219 44 N C -1.013 174.494 175.510 -0.004 0.000 1.151 44 N CA -0.212 52.776 53.050 -0.102 0.000 0.867 44 N CB 0.272 38.719 38.487 -0.067 0.000 1.043 44 N HN -0.054 nan 8.380 nan 0.000 0.516 45 K N 1.002 121.462 120.400 0.099 0.000 2.185 45 K HA 0.256 4.575 4.320 -0.001 0.000 0.269 45 K C -0.258 176.501 176.600 0.264 0.000 0.987 45 K CA -0.535 55.870 56.287 0.196 0.000 0.865 45 K CB 1.199 33.854 32.500 0.258 0.000 1.090 45 K HN -0.006 nan 8.250 nan 0.000 0.450 46 K N 2.917 123.420 120.400 0.173 0.000 2.326 46 K HA 0.329 4.649 4.320 -0.001 0.000 0.275 46 K C 0.237 177.014 176.600 0.296 0.000 1.018 46 K CA -0.064 56.282 56.287 0.097 0.000 0.962 46 K CB 0.086 32.620 32.500 0.056 0.000 0.953 46 K HN 0.599 nan 8.250 nan 0.000 0.475 47 F N -2.112 117.916 119.950 0.130 0.000 2.744 47 F HA 0.298 4.824 4.527 -0.001 0.000 0.311 47 F C -0.763 175.117 175.800 0.133 0.000 1.144 47 F CA -1.274 56.810 58.000 0.140 0.000 0.938 47 F CB 0.943 40.052 39.000 0.182 0.000 1.292 47 F HN 0.279 nan 8.300 nan 0.000 0.444 48 Q N 1.245 121.248 119.800 0.338 0.000 2.193 48 Q HA 0.755 5.095 4.340 -0.001 0.000 0.246 48 Q C -1.169 175.131 176.000 0.500 0.000 0.959 48 Q CA -1.369 54.611 55.803 0.295 0.000 0.904 48 Q CB 2.788 31.636 28.738 0.185 0.000 1.238 48 Q HN 0.589 nan 8.270 nan 0.000 0.469 49 V N 0.728 120.890 119.914 0.414 0.000 2.483 49 V HA 0.636 4.755 4.120 -0.001 0.000 0.295 49 V C -0.653 175.602 176.094 0.267 0.000 1.035 49 V CA -0.664 61.852 62.300 0.359 0.000 0.896 49 V CB 1.524 33.538 31.823 0.319 0.000 0.986 49 V HN 0.826 nan 8.190 nan 0.000 0.447 50 A N 4.306 127.203 122.820 0.129 0.000 2.318 50 A HA 0.810 5.130 4.320 -0.001 0.000 0.317 50 A C -0.864 176.686 177.584 -0.057 0.000 1.159 50 A CA -0.510 51.506 52.037 -0.036 0.000 0.799 50 A CB 1.435 20.306 19.000 -0.215 0.000 1.194 50 A HN 0.641 nan 8.150 nan 0.000 0.479 51 V N 3.908 123.784 119.914 -0.064 0.000 2.357 51 V HA 0.261 4.381 4.120 -0.001 0.000 0.284 51 V C -0.144 175.904 176.094 -0.077 0.000 1.018 51 V CA -0.737 61.516 62.300 -0.078 0.000 0.841 51 V CB 0.762 32.548 31.823 -0.061 0.000 0.991 51 V HN 0.980 nan 8.190 nan 0.000 0.437 52 N N 4.595 123.246 118.700 -0.081 0.000 2.705 52 N HA -0.211 4.529 4.740 -0.001 0.000 0.255 52 N C 0.548 176.006 175.510 -0.087 0.000 1.008 52 N CA 1.258 54.265 53.050 -0.071 0.000 0.742 52 N CB -0.833 37.622 38.487 -0.053 0.000 0.906 52 N HN 1.048 nan 8.380 nan 0.000 0.541 53 E N -2.879 117.249 120.200 -0.120 0.000 3.181 53 E HA -0.233 4.117 4.350 -0.001 0.000 0.293 53 E C -0.422 176.051 176.600 -0.211 0.000 0.936 53 E CA 0.915 57.216 56.400 -0.165 0.000 0.975 53 E CB -0.491 29.139 29.700 -0.116 0.000 1.496 53 E HN 0.448 nan 8.360 nan 0.000 0.429 54 E N -0.361 119.721 120.200 -0.197 0.000 2.293 54 E HA 0.378 4.728 4.350 -0.001 0.000 0.270 54 E C -0.474 176.024 176.600 -0.171 0.000 0.879 54 E CA -0.739 55.549 56.400 -0.186 0.000 0.756 54 E CB 1.065 30.729 29.700 -0.061 0.000 1.208 54 E HN -0.036 nan 8.360 nan 0.000 0.428 55 F N 1.345 121.299 119.950 0.007 0.000 2.518 55 F HA 0.152 4.679 4.527 -0.000 0.000 0.359 55 F C 0.962 176.770 175.800 0.013 0.000 1.118 55 F CA -0.160 57.849 58.000 0.016 0.000 1.287 55 F CB 0.619 39.629 39.000 0.017 0.000 1.132 55 F HN 0.097 nan 8.300 nan 0.000 0.587 56 V N 0.071 120.120 119.914 0.226 0.000 3.102 56 V HA 0.526 4.646 4.120 -0.001 0.000 0.312 56 V C -0.756 175.392 176.094 0.090 0.000 1.135 56 V CA -1.242 61.129 62.300 0.117 0.000 1.022 56 V CB 1.666 33.529 31.823 0.065 0.000 1.056 56 V HN 0.710 nan 8.190 nan 0.000 0.436 57 Q N 0.147 119.973 119.800 0.042 0.000 2.212 57 Q HA 0.426 4.765 4.340 -0.001 0.000 0.238 57 Q C 0.484 176.479 176.000 -0.009 0.000 0.955 57 Q CA -0.687 55.124 55.803 0.014 0.000 0.906 57 Q CB 1.853 30.589 28.738 -0.003 0.000 1.215 57 Q HN 0.689 nan 8.270 nan 0.000 0.478 58 K N 0.183 120.574 120.400 -0.015 0.000 2.209 58 K HA -0.116 4.204 4.320 -0.001 0.000 0.204 58 K C 1.759 178.306 176.600 -0.088 0.000 1.048 58 K CA 1.529 57.801 56.287 -0.024 0.000 0.940 58 K CB 0.067 32.561 32.500 -0.011 0.000 0.729 58 K HN 0.554 nan 8.250 nan 0.000 0.451 59 S N 0.262 115.893 115.700 -0.115 0.000 2.593 59 S HA 0.019 4.489 4.470 -0.001 0.000 0.217 59 S C 0.318 174.692 174.600 -0.378 0.000 0.966 59 S CA -0.178 57.894 58.200 -0.214 0.000 0.914 59 S CB 0.042 63.165 63.200 -0.128 0.000 0.776 59 S HN 0.044 nan 8.310 nan 0.000 0.523 60 D N 1.342 121.592 120.400 -0.250 0.000 2.339 60 D HA 0.375 5.015 4.640 -0.001 0.000 0.245 60 D C -0.694 175.404 176.300 -0.337 0.000 1.115 60 D CA -0.044 53.827 54.000 -0.216 0.000 0.917 60 D CB 0.533 41.306 40.800 -0.045 0.000 1.192 60 D HN 0.209 nan 8.370 nan 0.000 0.428 61 F N 0.630 120.586 119.950 0.009 0.000 2.399 61 F HA 0.393 4.919 4.527 -0.001 0.000 0.334 61 F C 0.717 176.502 175.800 -0.024 0.000 1.097 61 F CA -0.701 57.299 58.000 0.000 0.000 1.076 61 F CB 0.971 39.971 39.000 0.000 0.000 1.162 61 F HN -0.003 nan 8.300 nan 0.000 0.495 62 I N 3.603 124.260 120.570 0.145 0.000 2.354 62 I HA 0.221 4.391 4.170 -0.001 0.000 0.292 62 I C -0.381 175.763 176.117 0.044 0.000 0.989 62 I CA -0.832 60.480 61.300 0.020 0.000 1.188 62 I CB 1.148 39.078 38.000 -0.116 0.000 1.342 62 I HN 0.436 nan 8.210 nan 0.000 0.457 63 Q N 6.928 126.734 119.800 0.010 0.000 2.260 63 Q HA 0.286 4.626 4.340 -0.001 0.000 0.238 63 Q C -1.785 174.203 176.000 -0.019 0.000 0.948 63 Q CA -1.864 53.940 55.803 0.002 0.000 0.895 63 Q CB 0.785 29.518 28.738 -0.007 0.000 1.218 63 Q HN 0.312 nan 8.270 nan 0.000 0.470 64 P HA -0.124 nan 4.420 nan 0.000 0.216 64 P C 0.327 177.614 177.300 -0.022 0.000 1.150 64 P CA 1.307 64.400 63.100 -0.011 0.000 0.843 64 P CB 0.347 32.045 31.700 -0.004 0.000 0.787 65 N N -0.774 117.912 118.700 -0.024 0.000 2.362 65 N HA 0.024 4.763 4.740 -0.001 0.000 0.204 65 N C -0.074 175.412 175.510 -0.039 0.000 1.166 65 N CA 0.404 53.438 53.050 -0.027 0.000 0.831 65 N CB -0.545 37.929 38.487 -0.022 0.000 1.008 65 N HN 0.167 nan 8.380 nan 0.000 0.472 66 D N -0.252 120.117 120.400 -0.052 0.000 2.354 66 D HA 0.203 4.843 4.640 -0.001 0.000 0.247 66 D C 0.103 176.351 176.300 -0.086 0.000 1.138 66 D CA 0.368 54.328 54.000 -0.068 0.000 0.958 66 D CB 0.891 41.643 40.800 -0.080 0.000 1.144 66 D HN -0.134 nan 8.370 nan 0.000 0.458 67 T N 0.592 115.093 114.554 -0.087 0.000 2.771 67 T HA 0.498 4.847 4.350 -0.001 0.000 0.281 67 T C -0.347 174.280 174.700 -0.123 0.000 0.982 67 T CA -0.568 61.474 62.100 -0.096 0.000 0.978 67 T CB 1.001 69.828 68.868 -0.068 0.000 0.930 67 T HN -0.019 nan 8.240 nan 0.000 0.447 68 V N 2.090 121.908 119.914 -0.159 0.000 2.680 68 V HA 0.921 5.041 4.120 -0.001 0.000 0.309 68 V C -0.295 175.730 176.094 -0.114 0.000 1.052 68 V CA -1.017 61.169 62.300 -0.189 0.000 0.908 68 V CB 1.808 33.388 31.823 -0.405 0.000 1.001 68 V HN 1.045 nan 8.190 nan 0.000 0.431 69 A N 4.419 127.220 122.820 -0.032 0.000 2.408 69 A HA 0.793 5.112 4.320 -0.001 0.000 0.295 69 A C -1.059 176.604 177.584 0.133 0.000 1.040 69 A CA -0.553 51.522 52.037 0.062 0.000 0.707 69 A CB 1.143 20.226 19.000 0.139 0.000 1.235 69 A HN 0.787 nan 8.150 nan 0.000 0.418 70 L N 3.746 125.040 121.223 0.119 0.000 2.283 70 L HA 0.334 4.673 4.340 -0.001 0.000 0.287 70 L C -0.618 176.393 176.870 0.235 0.000 1.073 70 L CA -0.431 54.460 54.840 0.085 0.000 0.822 70 L CB 0.468 42.390 42.059 -0.228 0.000 1.186 70 L HN 0.481 nan 8.230 nan 0.000 0.436 71 I N 5.421 126.178 120.570 0.311 0.000 2.347 71 I HA 0.338 4.508 4.170 -0.001 0.000 0.283 71 I C -2.049 174.259 176.117 0.317 0.000 1.058 71 I CA -2.439 59.034 61.300 0.289 0.000 1.202 71 I CB 0.699 38.912 38.000 0.355 0.000 1.386 71 I HN 0.240 nan 8.210 nan 0.000 0.475 72 P HA 0.241 nan 4.420 nan 0.000 0.273 72 P C -2.484 174.917 177.300 0.168 0.000 1.250 72 P CA -1.380 61.868 63.100 0.248 0.000 0.793 72 P CB -0.438 31.383 31.700 0.201 0.000 1.011 73 P HA -0.057 nan 4.420 nan 0.000 0.256 73 P C -0.265 177.075 177.300 0.066 0.000 1.173 73 P CA 0.295 63.442 63.100 0.077 0.000 0.768 73 P CB -0.319 31.417 31.700 0.059 0.000 0.758 74 V N 1.600 121.546 119.914 0.055 0.000 2.999 74 V HA 0.358 4.478 4.120 -0.001 0.000 0.307 74 V C 0.611 176.724 176.094 0.031 0.000 1.084 74 V CA 0.286 62.613 62.300 0.045 0.000 1.155 74 V CB 0.866 32.717 31.823 0.047 0.000 0.975 74 V HN 0.625 nan 8.190 nan 0.000 0.490 75 S N 1.124 116.840 115.700 0.026 0.000 2.612 75 S HA 0.515 4.984 4.470 -0.001 0.000 0.203 75 S C 0.222 174.832 174.600 0.016 0.000 0.965 75 S CA -0.089 58.124 58.200 0.021 0.000 1.157 75 S CB -0.106 63.109 63.200 0.025 0.000 1.526 75 S HN 1.571 nan 8.310 nan 0.000 0.423 76 G N 0.578 109.386 108.800 0.013 0.000 2.588 76 G HA2 0.714 4.674 3.960 -0.001 0.000 0.281 76 G HA3 0.714 4.674 3.960 -0.001 0.000 0.281 76 G C 0.683 175.588 174.900 0.008 0.000 1.236 76 G CA 0.062 45.167 45.100 0.009 0.000 0.969 76 G HN 1.583 nan 8.290 nan 0.000 0.504 77 G N 0.000 108.804 108.800 0.007 0.000 0.000 77 G HA2 0.000 3.960 3.960 -0.001 0.000 0.000 77 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 77 G CA 0.000 45.104 45.100 0.006 0.000 0.000 77 G HN 0.000 nan 8.290 nan 0.000 0.000