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 3hix_1_C DATA FIRST_RESID 35 DATA SEQUENCE AFTILDVRDR STYNDGHIXG AXAXPIEDLV DRASSSLEKS RDIYVYGAGD DATA SEQUENCE EQTSQAVNLL RSAGFEHVSE LKGGLAAWKA IGGPTEL 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 35 A HA 0.000 nan 4.320 nan 0.000 0.244 35 A C 0.000 177.631 177.584 0.078 0.000 1.274 35 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 35 A CB 0.000 19.037 19.000 0.062 0.000 0.831 36 F N 0.140 120.150 119.950 0.100 0.000 2.432 36 F HA 0.881 5.408 4.527 -0.001 0.000 0.329 36 F C -0.140 175.752 175.800 0.154 0.000 1.076 36 F CA -0.748 57.355 58.000 0.172 0.000 1.018 36 F CB 0.781 39.905 39.000 0.207 0.000 1.201 36 F HN -0.134 nan 8.300 nan 0.000 0.489 37 T N 4.084 118.895 114.554 0.429 0.000 2.855 37 T HA 0.614 4.964 4.350 -0.001 0.000 0.281 37 T C -0.279 174.645 174.700 0.374 0.000 1.007 37 T CA -0.456 61.797 62.100 0.256 0.000 1.009 37 T CB 1.185 70.132 68.868 0.132 0.000 0.983 37 T HN 0.523 nan 8.240 nan 0.000 0.455 38 I N 3.387 124.117 120.570 0.266 0.000 2.404 38 I HA 0.405 4.575 4.170 -0.001 0.000 0.293 38 I C -1.154 175.054 176.117 0.151 0.000 0.992 38 I CA -0.987 60.471 61.300 0.263 0.000 1.149 38 I CB 1.521 39.664 38.000 0.238 0.000 1.315 38 I HN 0.214 nan 8.210 nan 0.000 0.446 39 L N 5.609 126.896 121.223 0.106 0.000 2.333 39 L HA 0.411 4.751 4.340 -0.001 0.000 0.280 39 L C -0.307 176.463 176.870 -0.166 0.000 1.004 39 L CA -0.292 54.528 54.840 -0.033 0.000 0.820 39 L CB 1.340 43.341 42.059 -0.096 0.000 1.247 39 L HN 0.436 nan 8.230 nan 0.000 0.416 40 D N 2.142 122.375 120.400 -0.277 0.000 2.412 40 D HA 0.216 4.856 4.640 -0.001 0.000 0.224 40 D C 0.631 176.697 176.300 -0.389 0.000 1.093 40 D CA -0.270 53.347 54.000 -0.637 0.000 0.850 40 D CB 1.675 42.298 40.800 -0.296 0.000 1.046 40 D HN 0.321 nan 8.370 nan 0.000 0.507 41 V N 1.972 121.664 119.914 -0.371 0.000 3.577 41 V HA 0.327 4.447 4.120 -0.001 0.000 0.294 41 V C 0.967 176.964 176.094 -0.163 0.000 1.317 41 V CA -0.225 61.943 62.300 -0.221 0.000 1.169 41 V CB -0.742 30.981 31.823 -0.166 0.000 1.011 41 V HN 0.233 nan 8.190 nan 0.000 0.426 42 R N 0.739 121.140 120.500 -0.165 0.000 2.652 42 R HA 0.291 4.631 4.340 -0.001 0.000 0.272 42 R C -0.245 176.023 176.300 -0.053 0.000 1.162 42 R CA -0.592 55.462 56.100 -0.077 0.000 1.199 42 R CB 0.106 30.386 30.300 -0.033 0.000 1.166 42 R HN 0.283 nan 8.270 nan 0.000 0.597 43 D N 0.806 121.195 120.400 -0.018 0.000 2.400 43 D HA -0.036 4.604 4.640 -0.001 0.000 0.238 43 D C 1.196 177.501 176.300 0.007 0.000 1.157 43 D CA 0.033 54.024 54.000 -0.014 0.000 0.889 43 D CB 0.588 41.389 40.800 0.002 0.000 1.199 43 D HN 0.272 nan 8.370 nan 0.000 0.436 44 R N 1.310 121.799 120.500 -0.019 0.000 2.096 44 R HA -0.143 4.197 4.340 -0.001 0.000 0.240 44 R C 1.826 178.178 176.300 0.086 0.000 1.139 44 R CA 1.336 57.431 56.100 -0.009 0.000 0.952 44 R CB -0.727 29.548 30.300 -0.041 0.000 0.854 44 R HN 0.367 nan 8.270 nan 0.000 0.436 45 S N -0.323 115.414 115.700 0.062 0.000 2.382 45 S HA -0.109 4.361 4.470 -0.001 0.000 0.228 45 S C 1.849 176.508 174.600 0.098 0.000 1.027 45 S CA 1.829 60.073 58.200 0.075 0.000 0.991 45 S CB -0.237 62.990 63.200 0.046 0.000 0.823 45 S HN 0.489 nan 8.310 nan 0.000 0.469 46 T N 0.722 115.332 114.554 0.094 0.000 2.746 46 T HA -0.120 4.229 4.350 -0.001 0.000 0.267 46 T C 1.544 176.337 174.700 0.154 0.000 1.039 46 T CA 1.412 63.572 62.100 0.100 0.000 1.142 46 T CB -0.499 68.417 68.868 0.080 0.000 0.866 46 T HN 0.549 nan 8.240 nan 0.000 0.444 47 Y N 2.884 123.206 120.300 0.038 0.000 2.128 47 Y HA -0.208 4.341 4.550 -0.000 0.000 0.284 47 Y C 2.144 178.156 175.900 0.187 0.000 1.154 47 Y CA 1.389 59.534 58.100 0.074 0.000 1.149 47 Y CB -0.498 37.926 38.460 -0.060 0.000 0.976 47 Y HN 0.093 nan 8.280 nan 0.000 0.505 48 N N 0.522 119.392 118.700 0.284 0.000 2.289 48 N HA -0.161 4.579 4.740 -0.001 0.000 0.184 48 N C 1.015 176.579 175.510 0.091 0.000 1.016 48 N CA 1.520 54.683 53.050 0.190 0.000 0.872 48 N CB -0.433 38.152 38.487 0.163 0.000 0.973 48 N HN 0.493 nan 8.380 nan 0.000 0.433 49 D N -0.309 120.137 120.400 0.077 0.000 2.363 49 D HA 0.155 4.795 4.640 -0.001 0.000 0.220 49 D C 0.658 176.957 176.300 -0.000 0.000 0.994 49 D CA 0.576 54.598 54.000 0.037 0.000 0.890 49 D CB 0.242 41.069 40.800 0.044 0.000 0.906 49 D HN 0.264 nan 8.370 nan 0.000 0.530 50 G N 0.677 109.465 108.800 -0.020 0.000 2.249 50 G HA2 0.254 4.213 3.960 -0.001 0.000 0.252 50 G HA3 0.254 4.213 3.960 -0.001 0.000 0.252 50 G C -1.097 173.756 174.900 -0.078 0.000 1.697 50 G CA -0.969 44.060 45.100 -0.118 0.000 0.916 50 G HN 0.212 nan 8.290 nan 0.000 0.725 51 H N 0.917 119.879 119.070 -0.180 0.000 2.990 51 H HA 0.648 5.203 4.556 -0.000 0.000 0.343 51 H C -0.149 175.115 175.328 -0.106 0.000 1.270 51 H CA -0.943 55.025 56.048 -0.133 0.000 1.118 51 H CB 1.259 30.752 29.762 -0.448 0.000 1.861 51 H HN 0.495 nan 8.280 nan 0.000 0.544 60 I N 0.791 121.306 120.570 -0.092 0.000 2.315 60 I HA -0.259 3.910 4.170 -0.001 0.000 0.251 60 I C 1.847 177.930 176.117 -0.057 0.000 1.125 60 I CA 1.599 62.854 61.300 -0.075 0.000 1.392 60 I CB 0.319 38.282 38.000 -0.062 0.000 1.065 60 I HN 0.599 nan 8.210 nan 0.000 0.424 61 E N 0.315 120.484 120.200 -0.051 0.000 2.110 61 E HA -0.251 4.099 4.350 -0.001 0.000 0.193 61 E C 0.696 177.272 176.600 -0.040 0.000 0.988 61 E CA 1.457 57.833 56.400 -0.040 0.000 0.804 61 E CB 0.115 29.794 29.700 -0.035 0.000 0.745 61 E HN 0.559 nan 8.360 nan 0.000 0.458 62 D N -0.098 120.271 120.400 -0.051 0.000 2.431 62 D HA -0.007 4.632 4.640 -0.001 0.000 0.213 62 D C 1.530 177.798 176.300 -0.054 0.000 1.130 62 D CA -0.159 53.812 54.000 -0.048 0.000 0.834 62 D CB 0.397 41.165 40.800 -0.054 0.000 0.985 62 D HN 0.134 nan 8.370 nan 0.000 0.504 63 L N 0.985 122.169 121.223 -0.065 0.000 1.978 63 L HA -0.230 4.110 4.340 -0.001 0.000 0.218 63 L C 2.066 178.903 176.870 -0.054 0.000 1.075 63 L CA 1.828 56.620 54.840 -0.079 0.000 0.767 63 L CB -0.684 41.321 42.059 -0.090 0.000 0.890 63 L HN -0.116 nan 8.230 nan 0.000 0.434 64 V N -0.067 119.835 119.914 -0.021 0.000 2.255 64 V HA -0.348 3.772 4.120 -0.001 0.000 0.247 64 V C 2.307 178.430 176.094 0.048 0.000 1.051 64 V CA 2.197 64.516 62.300 0.032 0.000 1.018 64 V CB -0.931 30.914 31.823 0.037 0.000 0.641 64 V HN 0.482 nan 8.190 nan 0.000 0.445 65 D N -0.594 119.816 120.400 0.017 0.000 2.104 65 D HA -0.189 4.450 4.640 -0.001 0.000 0.194 65 D C 2.346 178.655 176.300 0.014 0.000 0.994 65 D CA 1.419 55.429 54.000 0.015 0.000 0.830 65 D CB -0.247 40.552 40.800 -0.002 0.000 0.959 65 D HN 0.181 nan 8.370 nan 0.000 0.452 66 R N 0.626 121.120 120.500 -0.010 0.000 2.073 66 R HA -0.014 4.326 4.340 -0.001 0.000 0.234 66 R C 1.901 178.199 176.300 -0.004 0.000 1.134 66 R CA 1.735 57.821 56.100 -0.023 0.000 0.952 66 R CB -0.740 29.524 30.300 -0.060 0.000 0.850 66 R HN 0.145 nan 8.270 nan 0.000 0.433 67 A N -0.654 122.163 122.820 -0.006 0.000 1.873 67 A HA -0.097 4.222 4.320 -0.001 0.000 0.215 67 A C 2.201 179.934 177.584 0.248 0.000 1.186 67 A CA 1.867 53.909 52.037 0.009 0.000 0.616 67 A CB -0.781 18.094 19.000 -0.209 0.000 0.823 67 A HN 0.422 nan 8.150 nan 0.000 0.442 68 S N 0.454 116.323 115.700 0.281 0.000 2.419 68 S HA -0.101 4.369 4.470 -0.001 0.000 0.235 68 S C 1.931 176.599 174.600 0.114 0.000 1.019 68 S CA 1.487 59.826 58.200 0.231 0.000 0.982 68 S CB -0.214 63.056 63.200 0.117 0.000 0.789 68 S HN 0.605 nan 8.310 nan 0.000 0.490 69 S N 0.530 116.279 115.700 0.083 0.000 2.524 69 S HA 0.104 4.574 4.470 -0.001 0.000 0.216 69 S C 1.713 176.339 174.600 0.043 0.000 0.987 69 S CA 0.561 58.786 58.200 0.043 0.000 0.909 69 S CB 0.242 63.454 63.200 0.021 0.000 0.781 69 S HN 0.657 nan 8.310 nan 0.000 0.521 70 S N -0.017 115.720 115.700 0.063 0.000 2.728 70 S HA 0.410 4.880 4.470 -0.001 0.000 0.257 70 S C -0.050 174.595 174.600 0.075 0.000 1.060 70 S CA -0.515 57.714 58.200 0.048 0.000 1.126 70 S CB 0.098 63.308 63.200 0.018 0.000 1.099 70 S HN 0.235 nan 8.310 nan 0.000 0.617 71 L N 3.383 124.694 121.223 0.147 0.000 2.385 71 L HA 0.558 4.897 4.340 -0.001 0.000 0.273 71 L C -0.464 176.574 176.870 0.281 0.000 0.990 71 L CA -0.852 54.110 54.840 0.203 0.000 0.821 71 L CB 1.909 44.079 42.059 0.186 0.000 1.279 71 L HN 0.296 nan 8.230 nan 0.000 0.412 72 E N 4.005 124.311 120.200 0.175 0.000 2.360 72 E HA 0.069 4.418 4.350 -0.001 0.000 0.269 72 E C 0.030 176.688 176.600 0.098 0.000 1.022 72 E CA -0.492 55.958 56.400 0.082 0.000 0.887 72 E CB 0.997 30.727 29.700 0.050 0.000 0.990 72 E HN 0.397 nan 8.360 nan 0.000 0.426 73 K N 1.805 122.091 120.400 -0.191 0.000 2.366 73 K HA -0.142 4.177 4.320 -0.001 0.000 0.202 73 K C 1.614 178.164 176.600 -0.083 0.000 1.045 73 K CA 1.611 57.651 56.287 -0.412 0.000 0.934 73 K CB -0.378 31.813 32.500 -0.516 0.000 0.746 73 K HN 0.690 nan 8.250 nan 0.000 0.470 74 S N 0.108 115.810 115.700 0.004 0.000 2.548 74 S HA 0.040 4.509 4.470 -0.001 0.000 0.215 74 S C 0.870 175.606 174.600 0.226 0.000 0.976 74 S CA -0.498 57.737 58.200 0.058 0.000 0.908 74 S CB 0.046 63.294 63.200 0.081 0.000 0.781 74 S HN 0.090 nan 8.310 nan 0.000 0.519 75 R N 2.783 123.415 120.500 0.220 0.000 2.638 75 R HA 0.114 4.453 4.340 -0.001 0.000 0.268 75 R C -0.850 175.602 176.300 0.253 0.000 1.006 75 R CA 0.183 56.416 56.100 0.222 0.000 1.088 75 R CB -0.283 30.136 30.300 0.198 0.000 0.950 75 R HN 0.139 nan 8.270 nan 0.000 0.419 76 D N 3.940 124.484 120.400 0.240 0.000 2.352 76 D HA 0.198 4.837 4.640 -0.001 0.000 0.245 76 D C -0.500 175.901 176.300 0.167 0.000 1.224 76 D CA -0.022 54.105 54.000 0.212 0.000 0.879 76 D CB 0.148 41.107 40.800 0.265 0.000 1.057 76 D HN 0.435 nan 8.370 nan 0.000 0.491 77 I N 3.826 124.367 120.570 -0.048 0.000 2.412 77 I HA 0.285 4.455 4.170 -0.001 0.000 0.296 77 I C -0.726 175.131 176.117 -0.432 0.000 0.987 77 I CA -0.956 60.283 61.300 -0.102 0.000 1.180 77 I CB 1.233 39.153 38.000 -0.133 0.000 1.340 77 I HN 0.287 nan 8.210 nan 0.000 0.455 78 Y N 4.590 124.931 120.300 0.068 0.000 2.350 78 Y HA 0.581 5.131 4.550 -0.000 0.000 0.338 78 Y C -0.280 175.656 175.900 0.059 0.000 0.961 78 Y CA -0.823 57.301 58.100 0.039 0.000 1.100 78 Y CB 2.004 40.462 38.460 -0.004 0.000 1.179 78 Y HN 0.136 nan 8.280 nan 0.000 0.454 79 V N 3.990 123.983 119.914 0.132 0.000 2.715 79 V HA 0.549 4.669 4.120 -0.001 0.000 0.310 79 V C -1.228 174.987 176.094 0.202 0.000 1.054 79 V CA -1.187 61.177 62.300 0.108 0.000 0.928 79 V CB 1.781 33.600 31.823 -0.006 0.000 1.007 79 V HN 0.645 nan 8.190 nan 0.000 0.437 80 Y N 1.010 121.308 120.300 -0.004 0.000 2.479 80 Y HA 0.922 5.472 4.550 -0.000 0.000 0.338 80 Y C -0.176 175.726 175.900 0.003 0.000 1.055 80 Y CA -0.546 57.554 58.100 0.001 0.000 1.023 80 Y CB 1.555 40.008 38.460 -0.012 0.000 1.287 80 Y HN 0.799 nan 8.280 nan 0.000 0.447 81 G N 0.786 109.612 108.800 0.044 0.000 3.209 81 G HA2 0.548 4.508 3.960 -0.001 0.000 0.236 81 G HA3 0.548 4.508 3.960 -0.001 0.000 0.236 81 G C 0.255 175.191 174.900 0.059 0.000 1.329 81 G CA -0.726 44.352 45.100 -0.037 0.000 1.015 81 G HN 1.117 nan 8.290 nan 0.000 0.571 82 A N -1.378 121.462 122.820 0.034 0.000 1.902 82 A HA 0.453 4.773 4.320 -0.001 0.000 0.217 82 A C 1.368 178.993 177.584 0.069 0.000 1.181 82 A CA 2.130 54.201 52.037 0.057 0.000 0.623 82 A CB -0.718 18.302 19.000 0.033 0.000 0.818 82 A HN 1.612 nan 8.150 nan 0.000 0.443 83 G N -2.672 106.161 108.800 0.056 0.000 2.788 83 G HA2 0.429 4.388 3.960 -0.001 0.000 0.293 83 G HA3 0.429 4.388 3.960 -0.001 0.000 0.293 83 G C -0.601 174.330 174.900 0.052 0.000 1.392 83 G CA 0.198 45.331 45.100 0.054 0.000 0.810 83 G HN -0.075 nan 8.290 nan 0.000 0.508 84 D N 0.074 120.502 120.400 0.046 0.000 2.219 84 D HA -0.077 4.563 4.640 -0.001 0.000 0.205 84 D C 2.210 178.528 176.300 0.030 0.000 0.970 84 D CA 1.140 55.166 54.000 0.043 0.000 0.851 84 D CB 0.295 41.118 40.800 0.039 0.000 0.943 84 D HN 0.597 nan 8.370 nan 0.000 0.488 85 E N 0.942 121.156 120.200 0.024 0.000 2.107 85 E HA -0.194 4.156 4.350 -0.001 0.000 0.191 85 E C 1.951 178.557 176.600 0.010 0.000 0.982 85 E CA 0.560 56.970 56.400 0.016 0.000 0.809 85 E CB -0.557 29.150 29.700 0.013 0.000 0.756 85 E HN 0.370 nan 8.360 nan 0.000 0.459 86 Q N 0.890 120.697 119.800 0.011 0.000 2.172 86 Q HA -0.068 4.272 4.340 -0.001 0.000 0.200 86 Q C 1.777 177.775 176.000 -0.004 0.000 0.964 86 Q CA 1.543 57.345 55.803 -0.001 0.000 0.855 86 Q CB 0.020 28.755 28.738 -0.004 0.000 0.918 86 Q HN 0.225 nan 8.270 nan 0.000 0.444 87 T N 0.176 114.737 114.554 0.013 0.000 2.708 87 T HA -0.118 4.231 4.350 -0.001 0.000 0.266 87 T C 1.984 176.689 174.700 0.007 0.000 1.037 87 T CA 1.504 63.615 62.100 0.018 0.000 1.146 87 T CB -0.237 68.663 68.868 0.054 0.000 0.865 87 T HN 0.239 nan 8.240 nan 0.000 0.435 88 S N 1.395 117.101 115.700 0.011 0.000 2.356 88 S HA -0.158 4.312 4.470 -0.001 0.000 0.223 88 S C 2.243 176.842 174.600 -0.002 0.000 1.032 88 S CA 1.122 59.326 58.200 0.006 0.000 1.005 88 S CB -0.373 62.833 63.200 0.010 0.000 0.867 88 S HN 0.557 nan 8.310 nan 0.000 0.449 89 Q N 0.741 120.539 119.800 -0.005 0.000 2.096 89 Q HA -0.112 4.228 4.340 -0.001 0.000 0.204 89 Q C 2.535 178.524 176.000 -0.018 0.000 0.982 89 Q CA 1.503 57.301 55.803 -0.009 0.000 0.850 89 Q CB -0.394 28.337 28.738 -0.011 0.000 0.901 89 Q HN 0.608 nan 8.270 nan 0.000 0.422 90 A N 0.355 123.159 122.820 -0.028 0.000 1.877 90 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 90 A C 2.357 179.913 177.584 -0.048 0.000 1.186 90 A CA 1.328 53.338 52.037 -0.046 0.000 0.620 90 A CB -0.736 18.226 19.000 -0.064 0.000 0.822 90 A HN 0.211 nan 8.150 nan 0.000 0.443 91 V N 1.015 120.907 119.914 -0.037 0.000 2.332 91 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 91 V C 2.318 178.401 176.094 -0.018 0.000 1.055 91 V CA 2.265 64.543 62.300 -0.037 0.000 1.038 91 V CB -1.053 30.756 31.823 -0.024 0.000 0.651 91 V HN 0.555 nan 8.190 nan 0.000 0.450 92 N N -0.022 118.673 118.700 -0.009 0.000 2.120 92 N HA -0.130 4.609 4.740 -0.001 0.000 0.188 92 N C 1.567 177.082 175.510 0.009 0.000 1.024 92 N CA 1.138 54.189 53.050 0.001 0.000 0.852 92 N CB -0.556 37.932 38.487 0.001 0.000 1.003 92 N HN 0.266 nan 8.380 nan 0.000 0.424 93 L N 0.877 122.100 121.223 0.001 0.000 2.012 93 L HA -0.081 4.259 4.340 -0.001 0.000 0.210 93 L C 2.157 179.053 176.870 0.043 0.000 1.073 93 L CA 1.223 56.070 54.840 0.011 0.000 0.748 93 L CB -0.752 41.303 42.059 -0.007 0.000 0.891 93 L HN 0.182 nan 8.230 nan 0.000 0.431 94 L N -1.509 119.732 121.223 0.030 0.000 2.046 94 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 94 L C 2.726 179.724 176.870 0.213 0.000 1.077 94 L CA 1.152 56.055 54.840 0.106 0.000 0.747 94 L CB -0.436 41.558 42.059 -0.108 0.000 0.896 94 L HN 0.203 nan 8.230 nan 0.000 0.432 95 R N -0.526 120.033 120.500 0.099 0.000 2.073 95 R HA -0.110 4.230 4.340 -0.001 0.000 0.234 95 R C 2.466 178.797 176.300 0.052 0.000 1.134 95 R CA 1.623 57.767 56.100 0.075 0.000 0.952 95 R CB -0.380 29.939 30.300 0.032 0.000 0.850 95 R HN 0.218 nan 8.270 nan 0.000 0.433 96 S N 0.547 116.271 115.700 0.040 0.000 2.419 96 S HA -0.105 4.365 4.470 -0.001 0.000 0.233 96 S C 1.733 176.347 174.600 0.022 0.000 1.016 96 S CA 1.144 59.357 58.200 0.022 0.000 0.974 96 S CB 0.018 63.228 63.200 0.017 0.000 0.786 96 S HN 0.454 nan 8.310 nan 0.000 0.492 97 A N 0.139 122.995 122.820 0.060 0.000 2.238 97 A HA 0.510 4.829 4.320 -0.001 0.000 0.208 97 A C 1.647 179.205 177.584 -0.043 0.000 1.177 97 A CA 0.802 52.870 52.037 0.051 0.000 0.804 97 A CB -0.616 18.476 19.000 0.154 0.000 0.823 97 A HN 0.772 nan 8.150 nan 0.000 0.482 98 G N -1.942 106.827 108.800 -0.052 0.000 2.195 98 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.224 98 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.224 98 G C 0.015 174.771 174.900 -0.240 0.000 0.990 98 G CA -0.138 44.865 45.100 -0.162 0.000 0.639 98 G HN 0.296 nan 8.290 nan 0.000 0.514 99 F N 1.984 121.890 119.950 -0.075 0.000 2.543 99 F HA 0.402 4.928 4.527 -0.000 0.000 0.375 99 F C 1.671 177.382 175.800 -0.148 0.000 1.075 99 F CA 0.729 58.670 58.000 -0.100 0.000 1.225 99 F CB 0.771 39.726 39.000 -0.075 0.000 1.099 99 F HN 0.195 nan 8.300 nan 0.000 0.561 100 E N 1.102 121.223 120.200 -0.133 0.000 2.112 100 E HA -0.071 4.279 4.350 -0.001 0.000 0.190 100 E C -0.307 176.062 176.600 -0.384 0.000 0.979 100 E CA 0.877 57.064 56.400 -0.355 0.000 0.814 100 E CB 0.063 29.375 29.700 -0.646 0.000 0.762 100 E HN 0.615 nan 8.360 nan 0.000 0.460 101 H N -0.206 118.898 119.070 0.057 0.000 2.675 101 H HA 0.353 4.908 4.556 -0.000 0.000 0.258 101 H C -1.365 173.911 175.328 -0.087 0.000 1.271 101 H CA -0.741 55.300 56.048 -0.012 0.000 1.462 101 H CB 0.936 30.695 29.762 -0.005 0.000 1.467 101 H HN -0.155 nan 8.280 nan 0.000 0.501 102 V N 2.228 122.130 119.914 -0.021 0.000 2.448 102 V HA 0.479 4.599 4.120 -0.001 0.000 0.295 102 V C -0.041 175.951 176.094 -0.170 0.000 1.025 102 V CA -0.572 61.652 62.300 -0.127 0.000 0.859 102 V CB 1.759 33.538 31.823 -0.074 0.000 0.988 102 V HN 0.642 nan 8.190 nan 0.000 0.431 103 S N 2.875 118.387 115.700 -0.314 0.000 2.568 103 S HA 0.572 5.041 4.470 -0.001 0.000 0.293 103 S C -0.750 173.814 174.600 -0.061 0.000 1.089 103 S CA -0.905 57.172 58.200 -0.205 0.000 0.945 103 S CB 1.999 65.023 63.200 -0.293 0.000 1.077 103 S HN 0.780 nan 8.310 nan 0.000 0.485 104 E N 1.204 121.423 120.200 0.031 0.000 2.249 104 E HA 0.338 4.687 4.350 -0.001 0.000 0.280 104 E C -0.994 175.683 176.600 0.130 0.000 1.016 104 E CA -0.379 56.066 56.400 0.075 0.000 0.830 104 E CB 0.982 30.715 29.700 0.055 0.000 1.081 104 E HN 0.381 nan 8.360 nan 0.000 0.395 105 L N 3.671 124.982 121.223 0.147 0.000 2.270 105 L HA 0.233 4.572 4.340 -0.001 0.000 0.286 105 L C 0.347 177.281 176.870 0.106 0.000 1.059 105 L CA -0.410 54.508 54.840 0.130 0.000 0.839 105 L CB 0.375 42.495 42.059 0.101 0.000 1.221 105 L HN 0.330 nan 8.230 nan 0.000 0.431 106 K N 2.472 122.924 120.400 0.087 0.000 2.436 106 K HA 0.203 4.522 4.320 -0.001 0.000 0.282 106 K C 1.086 177.728 176.600 0.071 0.000 1.044 106 K CA 1.032 57.362 56.287 0.071 0.000 1.028 106 K CB 0.390 32.924 32.500 0.056 0.000 0.919 106 K HN 0.818 nan 8.250 nan 0.000 0.474 107 G N 2.709 111.552 108.800 0.072 0.000 2.217 107 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.246 107 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.246 107 G C 0.643 175.593 174.900 0.083 0.000 0.990 107 G CA 0.005 45.147 45.100 0.069 0.000 0.627 107 G HN 1.342 nan 8.290 nan 0.000 0.522 108 G N -0.358 108.498 108.800 0.093 0.000 2.564 108 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.273 108 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.273 108 G C 1.003 175.880 174.900 -0.038 0.000 1.242 108 G CA 0.988 46.144 45.100 0.092 0.000 0.951 108 G HN 1.592 nan 8.290 nan 0.000 0.564 109 L N 0.875 122.081 121.223 -0.029 0.000 2.083 109 L HA 0.246 4.586 4.340 -0.001 0.000 0.209 109 L C 3.290 180.216 176.870 0.094 0.000 1.083 109 L CA 3.293 58.101 54.840 -0.053 0.000 0.752 109 L CB -1.170 40.931 42.059 0.071 0.000 0.899 109 L HN 1.352 nan 8.230 nan 0.000 0.433 110 A N -0.530 122.343 122.820 0.087 0.000 1.877 110 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 110 A C 2.447 180.077 177.584 0.076 0.000 1.186 110 A CA 1.869 53.952 52.037 0.077 0.000 0.620 110 A CB -1.181 17.856 19.000 0.060 0.000 0.822 110 A HN 0.554 nan 8.150 nan 0.000 0.443 111 A N -1.489 121.381 122.820 0.084 0.000 1.969 111 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 111 A C 2.078 179.715 177.584 0.087 0.000 1.169 111 A CA 1.281 53.360 52.037 0.070 0.000 0.635 111 A CB -0.823 18.221 19.000 0.073 0.000 0.810 111 A HN 0.869 nan 8.150 nan 0.000 0.445 112 W N 0.925 122.171 121.300 -0.090 0.000 2.381 112 W HA -0.148 4.512 4.660 -0.000 0.000 0.301 112 W C 1.973 178.444 176.519 -0.081 0.000 1.205 112 W CA 1.985 59.265 57.345 -0.108 0.000 1.285 112 W CB -0.186 29.166 29.460 -0.180 0.000 1.133 112 W HN 0.375 nan 8.180 nan 0.000 0.521 113 K N 0.491 120.932 120.400 0.068 0.000 2.155 113 K HA -0.079 4.241 4.320 -0.001 0.000 0.203 113 K C 2.200 178.747 176.600 -0.088 0.000 1.052 113 K CA 1.286 57.557 56.287 -0.025 0.000 0.948 113 K CB -0.317 32.218 32.500 0.058 0.000 0.728 113 K HN 0.025 nan 8.250 nan 0.000 0.448 114 A N 1.573 124.358 122.820 -0.058 0.000 2.015 114 A HA -0.084 4.236 4.320 -0.001 0.000 0.219 114 A C 1.934 179.452 177.584 -0.110 0.000 1.163 114 A CA 1.327 53.327 52.037 -0.063 0.000 0.646 114 A CB -0.635 18.346 19.000 -0.031 0.000 0.806 114 A HN 0.572 nan 8.150 nan 0.000 0.448 115 I N -4.974 115.490 120.570 -0.177 0.000 3.793 115 I HA 0.456 4.625 4.170 -0.001 0.000 0.315 115 I C 1.163 177.120 176.117 -0.267 0.000 1.275 115 I CA 0.722 61.895 61.300 -0.212 0.000 1.214 115 I CB 0.010 37.866 38.000 -0.240 0.000 1.018 115 I HN 0.327 nan 8.210 nan 0.000 0.439 116 G N 1.086 109.717 108.800 -0.281 0.000 2.157 116 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.239 116 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.239 116 G C 0.663 175.341 174.900 -0.369 0.000 0.982 116 G CA -0.246 44.699 45.100 -0.258 0.000 0.650 116 G HN 0.873 nan 8.290 nan 0.000 0.527 117 G N 0.947 109.316 108.800 -0.719 0.000 2.484 117 G HA2 0.463 4.422 3.960 -0.001 0.000 0.235 117 G HA3 0.463 4.422 3.960 -0.001 0.000 0.235 117 G C -1.230 173.488 174.900 -0.303 0.000 1.282 117 G CA 0.108 44.596 45.100 -1.021 0.000 0.857 117 G HN 0.355 nan 8.290 nan 0.000 0.571 118 P HA 0.168 nan 4.420 nan 0.000 0.271 118 P C 0.131 177.622 177.300 0.318 0.000 1.220 118 P CA 0.086 63.288 63.100 0.171 0.000 0.768 118 P CB 1.083 32.868 31.700 0.141 0.000 0.848 119 T N 0.079 114.718 114.554 0.141 0.000 2.888 119 T HA 0.683 5.032 4.350 -0.001 0.000 0.288 119 T C -0.652 173.979 174.700 -0.114 0.000 1.063 119 T CA -0.709 61.411 62.100 0.033 0.000 1.010 119 T CB 2.276 71.166 68.868 0.038 0.000 1.214 119 T HN 0.410 nan 8.240 nan 0.000 0.533 120 E N -0.810 119.191 120.200 -0.332 0.000 2.412 120 E HA 0.596 4.946 4.350 -0.001 0.000 0.279 120 E C -0.372 175.937 176.600 -0.486 0.000 0.984 120 E CA -0.472 55.702 56.400 -0.376 0.000 0.788 120 E CB 1.991 31.489 29.700 -0.337 0.000 1.277 120 E HN 1.537 nan 8.360 nan 0.000 0.455 121 L N 0.000 121.081 121.223 -0.236 0.000 2.949 121 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 121 L CA 0.000 54.764 54.840 -0.126 0.000 0.813 121 L CB 0.000 42.004 42.059 -0.092 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502