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_A DATA FIRST_RESID 35 DATA SEQUENCE AFTILDVRDR STYNDGHIXG AXAXPIEDLV DRASSSLEKS RDIYVYGAGD DATA SEQUENCE EQTSQAVNLL RSAGFEHVSE LKGGLAAWKA IGGPTELEHH HHHH 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 0.000 177.728 177.584 0.239 0.000 1.274 35 A CA 0.000 52.096 52.037 0.098 0.000 0.836 35 A CB 0.000 19.062 19.000 0.104 0.000 0.831 36 F N -0.728 119.266 119.950 0.073 0.000 2.668 36 F HA 0.810 5.338 4.527 0.002 0.000 0.309 36 F C -0.741 175.133 175.800 0.123 0.000 1.117 36 F CA -0.552 57.533 58.000 0.143 0.000 0.951 36 F CB 1.101 40.188 39.000 0.146 0.000 1.323 36 F HN -0.031 nan 8.300 nan 0.000 0.451 37 T N 3.000 117.754 114.554 0.334 0.000 2.859 37 T HA 0.668 5.019 4.350 0.002 0.000 0.281 37 T C -0.408 174.473 174.700 0.301 0.000 1.005 37 T CA -0.448 61.761 62.100 0.183 0.000 1.025 37 T CB 1.355 70.293 68.868 0.117 0.000 0.977 37 T HN 0.541 nan 8.240 nan 0.000 0.458 38 I N 3.437 124.124 120.570 0.195 0.000 2.377 38 I HA 0.432 4.604 4.170 0.002 0.000 0.293 38 I C -0.587 175.601 176.117 0.118 0.000 0.987 38 I CA -0.799 60.635 61.300 0.222 0.000 1.185 38 I CB 1.283 39.388 38.000 0.175 0.000 1.341 38 I HN 0.298 nan 8.210 nan 0.000 0.455 39 L N 5.220 126.487 121.223 0.072 0.000 2.341 39 L HA 0.463 4.804 4.340 0.002 0.000 0.278 39 L C -0.658 176.058 176.870 -0.258 0.000 1.005 39 L CA -0.643 54.150 54.840 -0.078 0.000 0.818 39 L CB 1.904 43.889 42.059 -0.122 0.000 1.259 39 L HN 0.516 nan 8.230 nan 0.000 0.418 40 D N 2.393 122.573 120.400 -0.366 0.000 2.373 40 D HA 0.215 4.856 4.640 0.002 0.000 0.227 40 D C 0.517 176.566 176.300 -0.418 0.000 1.091 40 D CA -0.374 53.200 54.000 -0.710 0.000 0.840 40 D CB 2.131 42.739 40.800 -0.320 0.000 1.060 40 D HN 0.337 nan 8.370 nan 0.000 0.502 41 V N 1.920 121.600 119.914 -0.391 0.000 3.596 41 V HA 0.330 4.451 4.120 0.002 0.000 0.289 41 V C 0.971 176.964 176.094 -0.170 0.000 1.336 41 V CA -0.226 61.933 62.300 -0.233 0.000 1.137 41 V CB -0.688 31.029 31.823 -0.178 0.000 0.966 41 V HN 0.237 nan 8.190 nan 0.000 0.428 42 R N 0.851 121.251 120.500 -0.166 0.000 2.652 42 R HA 0.288 4.629 4.340 0.002 0.000 0.271 42 R C -0.102 176.159 176.300 -0.064 0.000 1.129 42 R CA -0.401 55.653 56.100 -0.077 0.000 1.200 42 R CB 0.179 30.466 30.300 -0.023 0.000 1.146 42 R HN 0.313 nan 8.270 nan 0.000 0.581 43 D N 0.012 120.393 120.400 -0.032 0.000 2.488 43 D HA -0.065 4.576 4.640 0.002 0.000 0.238 43 D C 1.112 177.396 176.300 -0.026 0.000 1.138 43 D CA 0.196 54.176 54.000 -0.034 0.000 0.873 43 D CB 0.810 41.603 40.800 -0.012 0.000 1.183 43 D HN 0.280 nan 8.370 nan 0.000 0.458 44 R N 2.025 122.487 120.500 -0.064 0.000 2.127 44 R HA -0.171 4.170 4.340 0.002 0.000 0.238 44 R C 1.873 178.165 176.300 -0.013 0.000 1.134 44 R CA 2.130 58.187 56.100 -0.071 0.000 0.975 44 R CB -0.749 29.475 30.300 -0.128 0.000 0.865 44 R HN 0.495 nan 8.270 nan 0.000 0.447 45 S N -1.845 113.836 115.700 -0.031 0.000 2.382 45 S HA -0.114 4.357 4.470 0.002 0.000 0.228 45 S C 1.835 176.425 174.600 -0.017 0.000 1.027 45 S CA 1.506 59.677 58.200 -0.049 0.000 0.991 45 S CB -0.589 62.612 63.200 0.002 0.000 0.823 45 S HN 0.384 nan 8.310 nan 0.000 0.469 46 T N 0.787 115.362 114.554 0.035 0.000 2.812 46 T HA -0.012 4.339 4.350 0.002 0.000 0.264 46 T C 1.424 176.186 174.700 0.103 0.000 1.042 46 T CA 1.312 63.450 62.100 0.063 0.000 1.140 46 T CB -0.645 68.261 68.868 0.064 0.000 0.870 46 T HN 0.572 nan 8.240 nan 0.000 0.445 47 Y N 2.535 122.822 120.300 -0.022 0.000 2.114 47 Y HA -0.229 4.322 4.550 0.001 0.000 0.282 47 Y C 2.070 178.024 175.900 0.091 0.000 1.165 47 Y CA 1.563 59.676 58.100 0.022 0.000 1.148 47 Y CB -0.730 37.677 38.460 -0.089 0.000 0.972 47 Y HN 0.264 nan 8.280 nan 0.000 0.504 48 N N -0.168 118.597 118.700 0.109 0.000 2.205 48 N HA -0.199 4.542 4.740 0.002 0.000 0.186 48 N C 0.874 176.342 175.510 -0.069 0.000 1.015 48 N CA 1.074 54.076 53.050 -0.080 0.000 0.862 48 N CB -0.178 38.000 38.487 -0.514 0.000 0.986 48 N HN 0.419 nan 8.380 nan 0.000 0.429 49 D N -0.296 120.090 120.400 -0.022 0.000 2.348 49 D HA 0.086 4.727 4.640 0.002 0.000 0.216 49 D C 0.678 176.998 176.300 0.033 0.000 0.970 49 D CA 0.630 54.679 54.000 0.081 0.000 0.889 49 D CB 0.248 41.104 40.800 0.094 0.000 0.912 49 D HN 0.326 nan 8.370 nan 0.000 0.524 50 G N 0.526 109.308 108.800 -0.029 0.000 2.196 50 G HA2 0.302 4.263 3.960 0.002 0.000 0.215 50 G HA3 0.302 4.263 3.960 0.002 0.000 0.215 50 G C -1.263 173.587 174.900 -0.084 0.000 1.640 50 G CA -0.924 44.113 45.100 -0.105 0.000 0.946 50 G HN 0.316 nan 8.290 nan 0.000 0.710 51 H N 0.304 119.261 119.070 -0.190 0.000 2.977 51 H HA 0.797 5.354 4.556 0.002 0.000 0.350 51 H C 0.293 175.543 175.328 -0.131 0.000 1.238 51 H CA -1.268 54.689 56.048 -0.151 0.000 1.124 51 H CB 0.799 30.294 29.762 -0.445 0.000 1.866 51 H HN 0.523 nan 8.280 nan 0.000 0.550 60 I N 0.763 121.273 120.570 -0.099 0.000 2.121 60 I HA -0.300 3.871 4.170 0.002 0.000 0.243 60 I C 1.676 177.754 176.117 -0.066 0.000 1.047 60 I CA 1.902 63.154 61.300 -0.079 0.000 1.308 60 I CB -0.576 37.388 38.000 -0.061 0.000 1.015 60 I HN 0.639 nan 8.210 nan 0.000 0.410 61 E N 0.361 120.526 120.200 -0.060 0.000 2.209 61 E HA -0.189 4.162 4.350 0.002 0.000 0.196 61 E C 1.372 177.942 176.600 -0.051 0.000 0.993 61 E CA 1.144 57.515 56.400 -0.049 0.000 0.819 61 E CB -0.176 29.497 29.700 -0.044 0.000 0.745 61 E HN 0.497 nan 8.360 nan 0.000 0.477 62 D N -1.024 119.337 120.400 -0.065 0.000 2.431 62 D HA 0.051 4.692 4.640 0.002 0.000 0.213 62 D C 1.434 177.691 176.300 -0.070 0.000 1.130 62 D CA -0.169 53.793 54.000 -0.063 0.000 0.834 62 D CB 0.402 41.159 40.800 -0.072 0.000 0.985 62 D HN 0.059 nan 8.370 nan 0.000 0.504 63 L N 1.039 122.213 121.223 -0.081 0.000 1.956 63 L HA -0.207 4.134 4.340 0.002 0.000 0.216 63 L C 2.149 178.975 176.870 -0.074 0.000 1.073 63 L CA 1.853 56.635 54.840 -0.098 0.000 0.762 63 L CB -0.781 41.213 42.059 -0.108 0.000 0.889 63 L HN -0.141 nan 8.230 nan 0.000 0.433 64 V N 0.119 120.009 119.914 -0.039 0.000 2.332 64 V HA -0.326 3.795 4.120 0.002 0.000 0.248 64 V C 2.357 178.471 176.094 0.033 0.000 1.055 64 V CA 2.000 64.308 62.300 0.013 0.000 1.038 64 V CB -0.930 30.910 31.823 0.027 0.000 0.651 64 V HN 0.503 nan 8.190 nan 0.000 0.450 65 D N -0.073 120.329 120.400 0.004 0.000 2.087 65 D HA -0.152 4.489 4.640 0.002 0.000 0.192 65 D C 2.427 178.731 176.300 0.006 0.000 0.993 65 D CA 1.439 55.443 54.000 0.006 0.000 0.828 65 D CB -0.301 40.492 40.800 -0.012 0.000 0.968 65 D HN 0.390 nan 8.370 nan 0.000 0.448 66 R N 0.653 121.140 120.500 -0.022 0.000 2.073 66 R HA -0.044 4.297 4.340 0.002 0.000 0.234 66 R C 2.337 178.632 176.300 -0.009 0.000 1.134 66 R CA 1.298 57.380 56.100 -0.031 0.000 0.952 66 R CB -0.349 29.909 30.300 -0.071 0.000 0.850 66 R HN 0.108 nan 8.270 nan 0.000 0.433 67 A N 0.676 123.482 122.820 -0.023 0.000 1.933 67 A HA -0.134 4.187 4.320 0.002 0.000 0.218 67 A C 2.204 179.943 177.584 0.259 0.000 1.175 67 A CA 1.680 53.710 52.037 -0.012 0.000 0.628 67 A CB -0.387 18.441 19.000 -0.287 0.000 0.814 67 A HN 0.234 nan 8.150 nan 0.000 0.444 68 S N 0.150 116.002 115.700 0.253 0.000 2.419 68 S HA -0.117 4.354 4.470 0.002 0.000 0.233 68 S C 2.139 176.807 174.600 0.114 0.000 1.016 68 S CA 1.607 59.942 58.200 0.225 0.000 0.974 68 S CB -0.251 63.025 63.200 0.127 0.000 0.786 68 S HN 0.890 nan 8.310 nan 0.000 0.492 69 S N -0.079 115.668 115.700 0.078 0.000 2.517 69 S HA 0.232 4.704 4.470 0.002 0.000 0.214 69 S C 1.420 176.045 174.600 0.041 0.000 0.991 69 S CA 0.175 58.400 58.200 0.041 0.000 0.906 69 S CB 0.163 63.374 63.200 0.018 0.000 0.789 69 S HN 0.280 nan 8.310 nan 0.000 0.513 70 S N 0.715 116.450 115.700 0.057 0.000 2.524 70 S HA 0.492 4.964 4.470 0.002 0.000 0.222 70 S C 0.096 174.740 174.600 0.073 0.000 1.040 70 S CA -0.356 57.870 58.200 0.043 0.000 0.915 70 S CB 0.126 63.333 63.200 0.012 0.000 0.831 70 S HN 0.391 nan 8.310 nan 0.000 0.492 71 L N 2.775 124.083 121.223 0.142 0.000 2.381 71 L HA 0.502 4.843 4.340 0.002 0.000 0.268 71 L C -0.398 176.623 176.870 0.252 0.000 0.997 71 L CA -0.967 53.993 54.840 0.199 0.000 0.818 71 L CB 1.514 43.704 42.059 0.218 0.000 1.310 71 L HN 0.094 nan 8.230 nan 0.000 0.416 72 E N 1.766 122.068 120.200 0.169 0.000 2.366 72 E HA 0.126 4.477 4.350 0.002 0.000 0.266 72 E C -0.324 176.314 176.600 0.065 0.000 1.051 72 E CA -0.487 55.953 56.400 0.066 0.000 0.884 72 E CB 1.266 30.991 29.700 0.043 0.000 1.006 72 E HN 0.501 nan 8.360 nan 0.000 0.417 73 K N 0.715 120.981 120.400 -0.223 0.000 2.442 73 K HA -0.078 4.243 4.320 0.002 0.000 0.198 73 K C 1.639 178.176 176.600 -0.104 0.000 1.042 73 K CA 1.194 57.225 56.287 -0.428 0.000 0.958 73 K CB -0.007 32.124 32.500 -0.616 0.000 0.766 73 K HN 0.576 nan 8.250 nan 0.000 0.474 74 S N 0.513 116.200 115.700 -0.022 0.000 2.548 74 S HA -0.003 4.468 4.470 0.002 0.000 0.215 74 S C 0.825 175.519 174.600 0.156 0.000 0.976 74 S CA -0.445 57.769 58.200 0.023 0.000 0.908 74 S CB -0.075 63.143 63.200 0.030 0.000 0.781 74 S HN 0.186 nan 8.310 nan 0.000 0.519 75 R N 1.807 122.420 120.500 0.188 0.000 2.491 75 R HA 0.138 4.479 4.340 0.002 0.000 0.283 75 R C -1.461 175.003 176.300 0.273 0.000 1.072 75 R CA -0.208 56.028 56.100 0.227 0.000 1.048 75 R CB 0.018 30.443 30.300 0.207 0.000 0.983 75 R HN 0.084 nan 8.270 nan 0.000 0.450 76 D N 4.246 124.824 120.400 0.297 0.000 2.382 76 D HA 0.145 4.786 4.640 0.002 0.000 0.259 76 D C -0.461 176.029 176.300 0.317 0.000 1.224 76 D CA 0.581 54.772 54.000 0.318 0.000 0.894 76 D CB 0.484 41.539 40.800 0.425 0.000 1.127 76 D HN 0.351 nan 8.370 nan 0.000 0.487 77 I N 2.923 123.550 120.570 0.095 0.000 2.509 77 I HA 0.323 4.494 4.170 0.002 0.000 0.293 77 I C -0.876 175.113 176.117 -0.214 0.000 1.020 77 I CA -0.946 60.389 61.300 0.060 0.000 1.088 77 I CB 1.323 39.287 38.000 -0.061 0.000 1.267 77 I HN 0.268 nan 8.210 nan 0.000 0.430 78 Y N 5.126 125.484 120.300 0.098 0.000 2.350 78 Y HA 0.560 5.111 4.550 0.002 0.000 0.338 78 Y C -0.074 175.873 175.900 0.077 0.000 0.961 78 Y CA -0.977 57.166 58.100 0.072 0.000 1.100 78 Y CB 2.093 40.596 38.460 0.071 0.000 1.179 78 Y HN 0.313 nan 8.280 nan 0.000 0.454 79 V N 1.727 121.708 119.914 0.111 0.000 2.815 79 V HA 0.815 4.936 4.120 0.002 0.000 0.314 79 V C -1.455 174.744 176.094 0.175 0.000 1.064 79 V CA -1.152 61.196 62.300 0.079 0.000 0.952 79 V CB 1.757 33.556 31.823 -0.039 0.000 1.020 79 V HN 0.696 nan 8.190 nan 0.000 0.439 80 Y N 1.421 121.719 120.300 -0.003 0.000 2.513 80 Y HA 0.991 5.542 4.550 0.001 0.000 0.340 80 Y C -0.136 175.764 175.900 -0.000 0.000 1.055 80 Y CA -0.191 57.911 58.100 0.003 0.000 1.020 80 Y CB 1.524 39.984 38.460 -0.000 0.000 1.301 80 Y HN 1.092 nan 8.280 nan 0.000 0.453 81 G N 0.511 109.347 108.800 0.060 0.000 3.222 81 G HA2 0.615 4.576 3.960 0.002 0.000 0.263 81 G HA3 0.615 4.576 3.960 0.002 0.000 0.263 81 G C -1.423 173.527 174.900 0.083 0.000 1.312 81 G CA -0.874 44.212 45.100 -0.023 0.000 0.934 81 G HN 1.155 nan 8.290 nan 0.000 0.577 82 A N -0.240 122.608 122.820 0.047 0.000 2.910 82 A HA 0.719 5.040 4.320 0.002 0.000 0.316 82 A C 0.757 178.372 177.584 0.052 0.000 1.493 82 A CA 0.577 52.653 52.037 0.064 0.000 1.150 82 A CB -0.974 18.052 19.000 0.045 0.000 1.159 82 A HN 2.465 nan 8.150 nan 0.000 0.526 83 G N 1.442 110.281 108.800 0.065 0.000 2.539 83 G HA2 -0.011 3.950 3.960 0.002 0.000 0.686 83 G HA3 -0.011 3.950 3.960 0.002 0.000 0.686 83 G C -0.156 174.772 174.900 0.046 0.000 1.258 83 G CA -0.111 45.019 45.100 0.050 0.000 0.846 83 G HN 0.314 nan 8.290 nan 0.000 0.647 84 D N -0.232 120.192 120.400 0.040 0.000 2.117 84 D HA -0.053 4.588 4.640 0.002 0.000 0.197 84 D C 2.020 178.335 176.300 0.024 0.000 0.987 84 D CA 1.597 55.618 54.000 0.034 0.000 0.829 84 D CB 0.027 40.844 40.800 0.029 0.000 0.961 84 D HN 0.644 nan 8.370 nan 0.000 0.460 85 E N 0.348 120.559 120.200 0.019 0.000 2.038 85 E HA -0.265 4.086 4.350 0.002 0.000 0.195 85 E C 2.028 178.632 176.600 0.006 0.000 1.000 85 E CA 1.096 57.503 56.400 0.011 0.000 0.803 85 E CB -0.003 29.703 29.700 0.010 0.000 0.750 85 E HN 0.273 nan 8.360 nan 0.000 0.448 86 Q N -0.300 119.504 119.800 0.006 0.000 2.124 86 Q HA -0.136 4.205 4.340 0.002 0.000 0.202 86 Q C 1.959 177.954 176.000 -0.009 0.000 0.977 86 Q CA 1.941 57.741 55.803 -0.005 0.000 0.850 86 Q CB 0.022 28.757 28.738 -0.006 0.000 0.901 86 Q HN 0.230 nan 8.270 nan 0.000 0.429 87 T N 0.109 114.667 114.554 0.007 0.000 2.674 87 T HA -0.129 4.222 4.350 0.002 0.000 0.265 87 T C 2.017 176.716 174.700 -0.002 0.000 1.039 87 T CA 1.490 63.596 62.100 0.010 0.000 1.150 87 T CB -0.329 68.565 68.868 0.043 0.000 0.864 87 T HN 0.252 nan 8.240 nan 0.000 0.427 88 S N 0.986 116.688 115.700 0.004 0.000 2.370 88 S HA -0.196 4.275 4.470 0.002 0.000 0.226 88 S C 2.160 176.755 174.600 -0.010 0.000 1.033 88 S CA 1.419 59.618 58.200 -0.001 0.000 1.011 88 S CB -0.416 62.786 63.200 0.003 0.000 0.852 88 S HN 0.565 nan 8.310 nan 0.000 0.457 89 Q N 0.959 120.752 119.800 -0.011 0.000 2.061 89 Q HA -0.175 4.166 4.340 0.002 0.000 0.204 89 Q C 2.232 178.217 176.000 -0.026 0.000 0.984 89 Q CA 1.636 57.430 55.803 -0.016 0.000 0.846 89 Q CB -0.391 28.337 28.738 -0.017 0.000 0.902 89 Q HN 0.546 nan 8.270 nan 0.000 0.421 90 A N 0.029 122.826 122.820 -0.037 0.000 1.902 90 A HA -0.142 4.179 4.320 0.002 0.000 0.217 90 A C 2.227 179.776 177.584 -0.059 0.000 1.181 90 A CA 1.641 53.643 52.037 -0.057 0.000 0.623 90 A CB -0.774 18.180 19.000 -0.076 0.000 0.818 90 A HN 0.327 nan 8.150 nan 0.000 0.443 91 V N 0.724 120.610 119.914 -0.046 0.000 2.343 91 V HA -0.302 3.819 4.120 0.002 0.000 0.247 91 V C 2.146 178.225 176.094 -0.025 0.000 1.051 91 V CA 2.279 64.552 62.300 -0.045 0.000 1.036 91 V CB -1.197 30.606 31.823 -0.034 0.000 0.654 91 V HN 0.650 nan 8.190 nan 0.000 0.451 92 N N 0.034 118.725 118.700 -0.016 0.000 2.142 92 N HA -0.104 4.637 4.740 0.002 0.000 0.186 92 N C 1.866 177.376 175.510 0.000 0.000 1.023 92 N CA 1.053 54.100 53.050 -0.005 0.000 0.852 92 N CB -0.195 38.289 38.487 -0.005 0.000 0.998 92 N HN 0.357 nan 8.380 nan 0.000 0.424 93 L N 0.847 122.065 121.223 -0.008 0.000 2.046 93 L HA -0.166 4.175 4.340 0.002 0.000 0.208 93 L C 2.124 179.009 176.870 0.024 0.000 1.077 93 L CA 1.001 55.841 54.840 -0.001 0.000 0.747 93 L CB -0.343 41.705 42.059 -0.019 0.000 0.896 93 L HN 0.230 nan 8.230 nan 0.000 0.432 94 L N -0.982 120.242 121.223 0.003 0.000 2.072 94 L HA -0.158 4.183 4.340 0.002 0.000 0.205 94 L C 2.802 179.777 176.870 0.174 0.000 1.079 94 L CA 1.112 55.980 54.840 0.047 0.000 0.752 94 L CB -0.429 41.541 42.059 -0.147 0.000 0.906 94 L HN 0.175 nan 8.230 nan 0.000 0.436 95 R N -0.568 119.982 120.500 0.085 0.000 2.092 95 R HA -0.089 4.252 4.340 0.002 0.000 0.231 95 R C 2.402 178.737 176.300 0.059 0.000 1.119 95 R CA 1.463 57.610 56.100 0.077 0.000 0.970 95 R CB -0.319 30.000 30.300 0.033 0.000 0.864 95 R HN 0.226 nan 8.270 nan 0.000 0.440 96 S N 0.559 116.287 115.700 0.046 0.000 2.447 96 S HA -0.047 4.424 4.470 0.002 0.000 0.233 96 S C 1.739 176.360 174.600 0.035 0.000 1.006 96 S CA 0.981 59.198 58.200 0.028 0.000 0.957 96 S CB 0.157 63.368 63.200 0.019 0.000 0.773 96 S HN 0.428 nan 8.310 nan 0.000 0.507 97 A N 0.263 123.131 122.820 0.081 0.000 2.238 97 A HA 0.505 4.826 4.320 0.002 0.000 0.208 97 A C 1.618 179.203 177.584 0.001 0.000 1.177 97 A CA 0.804 52.891 52.037 0.084 0.000 0.804 97 A CB -0.478 18.640 19.000 0.196 0.000 0.823 97 A HN 0.772 nan 8.150 nan 0.000 0.482 98 G N -2.180 106.612 108.800 -0.013 0.000 2.184 98 G HA2 -0.190 3.771 3.960 0.002 0.000 0.206 98 G HA3 -0.190 3.771 3.960 0.002 0.000 0.206 98 G C -0.071 174.694 174.900 -0.225 0.000 0.995 98 G CA -0.238 44.782 45.100 -0.134 0.000 0.651 98 G HN 0.266 nan 8.290 nan 0.000 0.511 99 F N 1.760 121.673 119.950 -0.062 0.000 2.472 99 F HA 0.394 4.922 4.527 0.002 0.000 0.364 99 F C 1.607 177.336 175.800 -0.118 0.000 1.090 99 F CA 0.498 58.453 58.000 -0.076 0.000 1.188 99 F CB 1.222 40.190 39.000 -0.054 0.000 1.105 99 F HN 0.246 nan 8.300 nan 0.000 0.536 100 E N 2.632 122.771 120.200 -0.101 0.000 2.208 100 E HA -0.129 4.222 4.350 0.002 0.000 0.193 100 E C -0.320 176.051 176.600 -0.382 0.000 0.988 100 E CA 0.874 57.086 56.400 -0.312 0.000 0.828 100 E CB 0.102 29.481 29.700 -0.535 0.000 0.763 100 E HN 0.716 nan 8.360 nan 0.000 0.478 101 H N -0.477 118.636 119.070 0.071 0.000 2.854 101 H HA 0.359 4.916 4.556 0.002 0.000 0.275 101 H C -1.555 173.735 175.328 -0.064 0.000 1.198 101 H CA -0.912 55.139 56.048 0.005 0.000 1.489 101 H CB 1.563 31.337 29.762 0.020 0.000 1.519 101 H HN -0.134 nan 8.280 nan 0.000 0.503 102 V N 2.858 122.772 119.914 0.001 0.000 2.483 102 V HA 0.470 4.591 4.120 0.002 0.000 0.297 102 V C -0.201 175.784 176.094 -0.182 0.000 1.027 102 V CA -0.707 61.520 62.300 -0.121 0.000 0.855 102 V CB 1.552 33.334 31.823 -0.069 0.000 0.995 102 V HN 0.799 nan 8.190 nan 0.000 0.424 103 S N 2.817 118.306 115.700 -0.353 0.000 2.599 103 S HA 0.788 5.259 4.470 0.002 0.000 0.294 103 S C -0.912 173.597 174.600 -0.152 0.000 1.094 103 S CA -1.106 56.931 58.200 -0.271 0.000 0.931 103 S CB 2.203 65.179 63.200 -0.372 0.000 1.093 103 S HN 0.656 nan 8.310 nan 0.000 0.488 104 E N 0.664 120.846 120.200 -0.031 0.000 2.231 104 E HA 0.435 4.787 4.350 0.002 0.000 0.277 104 E C -1.061 175.606 176.600 0.112 0.000 0.999 104 E CA -0.520 55.905 56.400 0.043 0.000 0.827 104 E CB 1.158 30.879 29.700 0.035 0.000 1.101 104 E HN 0.455 nan 8.360 nan 0.000 0.393 105 L N 3.611 124.926 121.223 0.153 0.000 2.315 105 L HA 0.253 4.594 4.340 0.002 0.000 0.278 105 L C -0.394 176.550 176.870 0.123 0.000 1.088 105 L CA -0.778 54.157 54.840 0.159 0.000 0.899 105 L CB 0.141 42.293 42.059 0.154 0.000 1.277 105 L HN 0.314 nan 8.230 nan 0.000 0.431 106 K N 1.857 122.316 120.400 0.098 0.000 2.511 106 K HA 0.208 4.529 4.320 0.002 0.000 0.280 106 K C 1.166 177.813 176.600 0.077 0.000 1.008 106 K CA 1.047 57.381 56.287 0.077 0.000 1.050 106 K CB 0.289 32.825 32.500 0.059 0.000 0.889 106 K HN 0.723 nan 8.250 nan 0.000 0.484 107 G N 1.506 110.350 108.800 0.072 0.000 2.205 107 G HA2 -0.248 3.714 3.960 0.002 0.000 0.261 107 G HA3 -0.248 3.714 3.960 0.002 0.000 0.261 107 G C 0.805 175.751 174.900 0.078 0.000 0.980 107 G CA 0.265 45.406 45.100 0.068 0.000 0.632 107 G HN 1.181 nan 8.290 nan 0.000 0.533 108 G N -0.288 108.566 108.800 0.090 0.000 2.594 108 G HA2 -0.107 3.854 3.960 0.002 0.000 0.297 108 G HA3 -0.107 3.854 3.960 0.002 0.000 0.297 108 G C 1.084 175.955 174.900 -0.048 0.000 1.273 108 G CA 1.221 46.366 45.100 0.076 0.000 0.974 108 G HN 1.619 nan 8.290 nan 0.000 0.552 109 L N 0.857 122.035 121.223 -0.074 0.000 2.079 109 L HA 0.228 4.569 4.340 0.002 0.000 0.210 109 L C 3.224 180.134 176.870 0.066 0.000 1.081 109 L CA 3.282 58.071 54.840 -0.085 0.000 0.752 109 L CB -1.041 41.029 42.059 0.018 0.000 0.896 109 L HN 1.237 nan 8.230 nan 0.000 0.433 110 A N -0.633 122.228 122.820 0.068 0.000 1.898 110 A HA -0.041 4.280 4.320 0.002 0.000 0.216 110 A C 2.438 180.062 177.584 0.067 0.000 1.181 110 A CA 1.574 53.650 52.037 0.065 0.000 0.620 110 A CB -1.077 17.954 19.000 0.053 0.000 0.819 110 A HN 0.543 nan 8.150 nan 0.000 0.442 111 A N -1.456 121.410 122.820 0.077 0.000 1.969 111 A HA -0.146 4.175 4.320 0.002 0.000 0.218 111 A C 2.078 179.719 177.584 0.095 0.000 1.169 111 A CA 1.238 53.317 52.037 0.070 0.000 0.635 111 A CB -0.777 18.268 19.000 0.075 0.000 0.810 111 A HN 0.853 nan 8.150 nan 0.000 0.445 112 W N 1.003 122.251 121.300 -0.086 0.000 2.379 112 W HA -0.122 4.539 4.660 0.001 0.000 0.307 112 W C 1.711 178.186 176.519 -0.072 0.000 1.200 112 W CA 1.822 59.109 57.345 -0.098 0.000 1.297 112 W CB -0.219 29.140 29.460 -0.169 0.000 1.140 112 W HN 0.299 nan 8.180 nan 0.000 0.507 113 K N 0.247 120.715 120.400 0.114 0.000 2.148 113 K HA -0.114 4.208 4.320 0.002 0.000 0.204 113 K C 2.234 178.797 176.600 -0.061 0.000 1.050 113 K CA 1.293 57.586 56.287 0.010 0.000 0.942 113 K CB -0.428 32.106 32.500 0.056 0.000 0.724 113 K HN 0.072 nan 8.250 nan 0.000 0.446 114 A N 1.813 124.609 122.820 -0.040 0.000 2.019 114 A HA -0.127 4.194 4.320 0.002 0.000 0.219 114 A C 1.973 179.500 177.584 -0.095 0.000 1.164 114 A CA 1.283 53.290 52.037 -0.050 0.000 0.644 114 A CB -0.681 18.305 19.000 -0.024 0.000 0.805 114 A HN 0.493 nan 8.150 nan 0.000 0.449 115 I N -4.886 115.586 120.570 -0.163 0.000 3.875 115 I HA 0.486 4.657 4.170 0.002 0.000 0.329 115 I C 1.037 177.001 176.117 -0.256 0.000 1.295 115 I CA 0.478 61.655 61.300 -0.205 0.000 1.129 115 I CB -0.224 37.627 38.000 -0.249 0.000 1.008 115 I HN 0.315 nan 8.210 nan 0.000 0.413 116 G N 1.473 110.128 108.800 -0.242 0.000 2.182 116 G HA2 -0.192 3.769 3.960 0.002 0.000 0.248 116 G HA3 -0.192 3.769 3.960 0.002 0.000 0.248 116 G C 0.463 175.171 174.900 -0.319 0.000 1.042 116 G CA -0.151 44.818 45.100 -0.218 0.000 0.775 116 G HN 0.867 nan 8.290 nan 0.000 0.501 117 G N 0.253 108.705 108.800 -0.580 0.000 2.503 117 G HA2 0.659 4.620 3.960 0.002 0.000 0.257 117 G HA3 0.659 4.620 3.960 0.002 0.000 0.257 117 G C -1.344 173.478 174.900 -0.130 0.000 1.214 117 G CA -0.533 44.067 45.100 -0.833 0.000 0.839 117 G HN 0.306 nan 8.290 nan 0.000 0.559 118 P HA 0.236 nan 4.420 nan 0.000 0.275 118 P C -0.122 177.362 177.300 0.307 0.000 1.227 118 P CA 0.008 63.231 63.100 0.205 0.000 0.781 118 P CB 1.290 33.084 31.700 0.157 0.000 0.906 119 T N -0.934 113.687 114.554 0.112 0.000 2.901 119 T HA 0.607 4.959 4.350 0.002 0.000 0.293 119 T C -0.733 173.881 174.700 -0.144 0.000 1.084 119 T CA -0.825 61.266 62.100 -0.015 0.000 1.008 119 T CB 2.103 70.966 68.868 -0.008 0.000 1.170 119 T HN 0.387 nan 8.240 nan 0.000 0.509 120 E N 0.194 120.158 120.200 -0.393 0.000 2.314 120 E HA 0.614 4.965 4.350 0.002 0.000 0.272 120 E C -1.530 174.749 176.600 -0.534 0.000 0.884 120 E CA -0.849 55.294 56.400 -0.429 0.000 0.753 120 E CB 2.237 31.666 29.700 -0.451 0.000 1.213 120 E HN 0.417 nan 8.360 nan 0.000 0.432 121 L N 2.079 123.166 121.223 -0.227 0.000 2.342 121 L HA 0.383 4.724 4.340 0.002 0.000 0.271 121 L C -0.195 176.687 176.870 0.020 0.000 1.008 121 L CA -0.659 54.121 54.840 -0.100 0.000 0.818 121 L CB 1.404 43.460 42.059 -0.005 0.000 1.296 121 L HN 0.377 nan 8.230 nan 0.000 0.427 122 E N 0.232 120.499 120.200 0.112 0.000 2.212 122 E HA 0.211 4.562 4.350 0.002 0.000 0.270 122 E C -0.862 175.944 176.600 0.344 0.000 0.956 122 E CA -0.604 55.918 56.400 0.203 0.000 0.825 122 E CB 1.455 31.276 29.700 0.203 0.000 1.167 122 E HN 0.540 nan 8.360 nan 0.000 0.400 123 H N 3.672 122.849 119.070 0.179 0.000 2.899 123 H HA 0.064 4.621 4.556 0.002 0.000 0.303 123 H C -0.305 175.159 175.328 0.227 0.000 1.042 123 H CA 0.042 56.190 56.048 0.165 0.000 1.479 123 H CB 0.213 30.038 29.762 0.105 0.000 1.493 123 H HN 0.529 nan 8.280 nan 0.000 0.534 124 H N 3.789 122.937 119.070 0.130 0.000 3.003 124 H HA 0.183 4.740 4.556 0.002 0.000 0.327 124 H C -1.449 173.847 175.328 -0.052 0.000 1.353 124 H CA -1.000 54.957 56.048 -0.152 0.000 1.142 124 H CB 1.264 30.902 29.762 -0.207 0.000 1.864 124 H HN 0.814 nan 8.280 nan 0.000 0.529 125 H N -0.042 118.849 119.070 -0.298 0.000 2.797 125 H HA 0.469 5.027 4.556 0.002 0.000 0.372 125 H C -1.129 173.869 175.328 -0.549 0.000 1.168 125 H CA -0.785 55.053 56.048 -0.350 0.000 1.163 125 H CB 2.237 31.896 29.762 -0.172 0.000 1.778 125 H HN 0.619 nan 8.280 nan 0.000 0.551 126 H N 1.353 120.355 119.070 -0.113 0.000 2.539 126 H HA 0.157 4.714 4.556 0.002 0.000 0.332 126 H C -0.489 174.791 175.328 -0.080 0.000 1.031 126 H CA -0.515 55.440 56.048 -0.155 0.000 1.206 126 H CB 1.030 30.761 29.762 -0.051 0.000 1.446 126 H HN 0.763 nan 8.280 nan 0.000 0.496 127 H N 1.346 120.533 119.070 0.195 0.000 2.768 127 H HA 0.286 4.843 4.556 0.002 0.000 0.219 127 H C 1.100 176.502 175.328 0.122 0.000 1.898 127 H CA -0.001 56.130 56.048 0.138 0.000 1.313 127 H CB -0.230 29.596 29.762 0.108 0.000 1.701 127 H HN 0.751 nan 8.280 nan 0.000 0.534 128 H N 0.000 119.185 119.070 0.192 0.000 2.539 128 H HA 0.000 4.557 4.556 0.002 0.000 0.296 128 H CA 0.000 56.123 56.048 0.124 0.000 1.023 128 H CB 0.000 29.812 29.762 0.084 0.000 1.292 128 H HN 0.000 nan 8.280 nan 0.000 0.496