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 1uc5_1_G DATA FIRST_RESID 37 DATA SEQUENCE SARVSDYPLA NKHPEWVKTA TNKTLDDFTL ENVLSNKVTA QDMRITPETL DATA SEQUENCE RLQASIAKDA GRDRLAMNFE RAAELTAVPD DRILEIYNAL RPYRSTKEEL DATA SEQUENCE LAIADDLESR YQAKICAAFV REAATLYVER KKLKGDD 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 37 S HA 0.000 nan 4.470 nan 0.000 0.327 37 S C 0.000 174.651 174.600 0.085 0.000 1.055 37 S CA 0.000 58.212 58.200 0.020 0.000 1.107 37 S CB 0.000 63.214 63.200 0.024 0.000 0.593 38 A N 4.116 127.027 122.820 0.151 0.000 2.264 38 A HA 0.971 5.291 4.320 -0.000 0.000 0.304 38 A C 0.124 177.808 177.584 0.167 0.000 1.100 38 A CA -0.522 51.667 52.037 0.253 0.000 0.839 38 A CB 0.842 20.081 19.000 0.398 0.000 1.121 38 A HN 0.847 nan 8.150 nan 0.000 0.496 39 R N -0.706 119.889 120.500 0.159 0.000 2.869 39 R HA 0.450 4.790 4.340 -0.000 0.000 0.263 39 R C 0.907 177.273 176.300 0.110 0.000 1.066 39 R CA -0.744 55.422 56.100 0.110 0.000 0.960 39 R CB 1.189 31.541 30.300 0.088 0.000 1.221 39 R HN 0.337 nan 8.270 nan 0.000 0.474 40 V N 0.535 120.487 119.914 0.063 0.000 2.363 40 V HA -0.339 3.781 4.120 -0.000 0.000 0.254 40 V C 1.979 178.133 176.094 0.101 0.000 1.074 40 V CA 2.631 64.958 62.300 0.044 0.000 1.069 40 V CB -0.816 31.006 31.823 -0.001 0.000 0.659 40 V HN 0.969 nan 8.190 nan 0.000 0.455 41 S N -0.229 115.522 115.700 0.085 0.000 2.399 41 S HA -0.221 4.249 4.470 -0.000 0.000 0.231 41 S C 1.497 176.149 174.600 0.087 0.000 1.022 41 S CA 1.523 59.769 58.200 0.076 0.000 0.983 41 S CB -0.479 62.760 63.200 0.065 0.000 0.803 41 S HN 0.677 nan 8.310 nan 0.000 0.480 42 D N -0.185 120.294 120.400 0.132 0.000 2.363 42 D HA 0.081 4.721 4.640 -0.000 0.000 0.220 42 D C 0.010 176.385 176.300 0.125 0.000 0.994 42 D CA 0.424 54.512 54.000 0.147 0.000 0.890 42 D CB -0.041 40.830 40.800 0.119 0.000 0.906 42 D HN 0.546 nan 8.370 nan 0.000 0.530 43 Y N 1.416 121.718 120.300 0.004 0.000 2.387 43 Y HA 0.362 4.912 4.550 0.000 0.000 0.330 43 Y C -2.520 173.362 175.900 -0.030 0.000 1.133 43 Y CA -2.651 55.446 58.100 -0.004 0.000 1.152 43 Y CB 1.494 39.969 38.460 0.024 0.000 1.215 43 Y HN -0.269 nan 8.280 nan 0.000 0.466 44 P HA 0.176 nan 4.420 nan 0.000 0.281 44 P C 0.506 177.573 177.300 -0.388 0.000 1.252 44 P CA 0.024 62.577 63.100 -0.911 0.000 0.778 44 P CB 0.989 32.221 31.700 -0.779 0.000 0.895 45 L N 2.563 123.622 121.223 -0.273 0.000 2.013 45 L HA -0.299 4.041 4.340 -0.000 0.000 0.212 45 L C 2.343 179.122 176.870 -0.153 0.000 1.073 45 L CA 2.183 56.941 54.840 -0.137 0.000 0.753 45 L CB -1.080 40.968 42.059 -0.019 0.000 0.890 45 L HN 0.432 nan 8.230 nan 0.000 0.432 46 A N 0.000 122.725 122.820 -0.158 0.000 2.032 46 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 46 A C 1.948 179.451 177.584 -0.135 0.000 1.165 46 A CA 2.397 54.362 52.037 -0.118 0.000 0.645 46 A CB -0.712 18.219 19.000 -0.114 0.000 0.807 46 A HN 0.640 nan 8.150 nan 0.000 0.453 47 N N -1.518 117.073 118.700 -0.181 0.000 2.436 47 N HA -0.020 4.720 4.740 -0.000 0.000 0.178 47 N C 1.542 176.920 175.510 -0.220 0.000 1.026 47 N CA 0.531 53.478 53.050 -0.172 0.000 0.880 47 N CB 0.055 38.443 38.487 -0.164 0.000 1.061 47 N HN 0.171 nan 8.380 nan 0.000 0.434 48 K N 0.676 120.901 120.400 -0.291 0.000 2.029 48 K HA 0.071 4.391 4.320 -0.000 0.000 0.205 48 K C 0.351 176.506 176.600 -0.741 0.000 1.042 48 K CA 1.160 57.154 56.287 -0.487 0.000 0.949 48 K CB -0.239 31.965 32.500 -0.494 0.000 0.740 48 K HN 0.327 nan 8.250 nan 0.000 0.442 49 H N 0.981 119.765 119.070 -0.477 0.000 2.336 49 H HA 0.184 4.740 4.556 -0.000 0.000 0.230 49 H C -1.854 173.279 175.328 -0.326 0.000 1.426 49 H CA -1.549 54.105 56.048 -0.657 0.000 1.359 49 H CB 1.025 29.715 29.762 -1.787 0.000 1.555 49 H HN 0.043 nan 8.280 nan 0.000 0.512 50 P HA -0.183 nan 4.420 nan 0.000 0.218 50 P C 0.792 178.146 177.300 0.089 0.000 1.148 50 P CA 1.177 64.275 63.100 -0.004 0.000 0.822 50 P CB 0.550 32.235 31.700 -0.025 0.000 0.784 51 E N -0.994 119.284 120.200 0.130 0.000 2.265 51 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 51 E C 1.640 178.440 176.600 0.333 0.000 0.996 51 E CA 0.907 57.430 56.400 0.205 0.000 0.832 51 E CB -1.040 28.791 29.700 0.218 0.000 0.756 51 E HN 0.354 nan 8.360 nan 0.000 0.491 52 W N 0.553 121.888 121.300 0.057 0.000 2.525 52 W HA 0.049 4.709 4.660 -0.000 0.000 0.259 52 W C 0.075 176.606 176.519 0.020 0.000 1.253 52 W CA 0.091 57.452 57.345 0.027 0.000 1.262 52 W CB -0.325 29.145 29.460 0.017 0.000 1.122 52 W HN -0.217 nan 8.180 nan 0.000 0.607 53 V N 2.717 122.781 119.914 0.251 0.000 2.334 53 V HA 0.269 4.389 4.120 -0.000 0.000 0.267 53 V C 0.268 176.436 176.094 0.123 0.000 1.040 53 V CA -0.681 61.711 62.300 0.153 0.000 0.866 53 V CB 0.632 32.524 31.823 0.115 0.000 1.019 53 V HN -0.277 nan 8.190 nan 0.000 0.468 54 K N 2.549 123.010 120.400 0.103 0.000 2.426 54 K HA 0.586 4.906 4.320 -0.000 0.000 0.251 54 K C 0.191 176.849 176.600 0.096 0.000 0.941 54 K CA -0.436 55.906 56.287 0.091 0.000 0.808 54 K CB 2.689 35.225 32.500 0.060 0.000 1.265 54 K HN 0.764 nan 8.250 nan 0.000 0.432 55 T N -1.629 113.003 114.554 0.130 0.000 2.814 55 T HA 0.361 4.711 4.350 -0.000 0.000 0.284 55 T C 1.463 176.213 174.700 0.084 0.000 0.998 55 T CA 0.055 62.234 62.100 0.131 0.000 0.935 55 T CB 0.845 69.861 68.868 0.246 0.000 1.167 55 T HN 0.465 nan 8.240 nan 0.000 0.545 56 A N 0.850 123.713 122.820 0.072 0.000 1.865 56 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 56 A C 2.573 180.187 177.584 0.051 0.000 1.191 56 A CA 2.459 54.526 52.037 0.050 0.000 0.623 56 A CB -1.906 17.119 19.000 0.041 0.000 0.826 56 A HN 1.122 nan 8.150 nan 0.000 0.444 57 T N -3.255 111.339 114.554 0.068 0.000 3.072 57 T HA -0.023 4.327 4.350 -0.000 0.000 0.266 57 T C 0.707 175.431 174.700 0.040 0.000 1.127 57 T CA 0.880 63.013 62.100 0.054 0.000 1.107 57 T CB -0.438 68.470 68.868 0.066 0.000 0.910 57 T HN 0.633 nan 8.240 nan 0.000 0.513 58 N N 0.965 119.695 118.700 0.050 0.000 2.917 58 N HA -0.115 4.625 4.740 -0.000 0.000 0.252 58 N C -1.369 174.142 175.510 0.002 0.000 1.097 58 N CA 0.242 53.309 53.050 0.029 0.000 0.669 58 N CB -0.659 37.836 38.487 0.013 0.000 0.957 58 N HN 0.429 nan 8.380 nan 0.000 0.566 59 K N 0.502 120.905 120.400 0.006 0.000 2.281 59 K HA 0.459 4.779 4.320 -0.000 0.000 0.242 59 K C 0.239 176.776 176.600 -0.104 0.000 0.971 59 K CA -0.446 55.761 56.287 -0.134 0.000 0.834 59 K CB 1.619 33.912 32.500 -0.347 0.000 1.181 59 K HN 0.259 nan 8.250 nan 0.000 0.435 60 T N 0.682 115.127 114.554 -0.181 0.000 2.922 60 T HA 0.146 4.496 4.350 -0.000 0.000 0.285 60 T C 1.362 176.024 174.700 -0.063 0.000 1.005 60 T CA -0.566 61.489 62.100 -0.074 0.000 1.061 60 T CB 0.512 69.344 68.868 -0.060 0.000 1.007 60 T HN 0.373 nan 8.240 nan 0.000 0.502 61 L N 2.807 124.079 121.223 0.082 0.000 2.129 61 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 61 L C 2.039 178.983 176.870 0.124 0.000 1.087 61 L CA 1.981 56.929 54.840 0.180 0.000 0.757 61 L CB -0.528 41.597 42.059 0.110 0.000 0.896 61 L HN 0.719 nan 8.230 nan 0.000 0.434 62 D N -1.004 119.404 120.400 0.014 0.000 2.183 62 D HA -0.147 4.493 4.640 -0.000 0.000 0.203 62 D C 1.483 177.739 176.300 -0.073 0.000 0.969 62 D CA 1.008 55.001 54.000 -0.012 0.000 0.842 62 D CB -0.217 40.569 40.800 -0.025 0.000 0.957 62 D HN 0.362 nan 8.370 nan 0.000 0.484 63 D N 0.273 120.546 120.400 -0.212 0.000 2.354 63 D HA -0.116 4.524 4.640 -0.000 0.000 0.216 63 D C 0.272 176.345 176.300 -0.378 0.000 0.970 63 D CA 0.433 54.228 54.000 -0.341 0.000 0.905 63 D CB -0.271 40.216 40.800 -0.522 0.000 0.903 63 D HN 0.208 nan 8.370 nan 0.000 0.508 64 F N 1.115 121.063 119.950 -0.004 0.000 2.573 64 F HA 0.175 4.702 4.527 0.000 0.000 0.349 64 F C 1.058 176.854 175.800 -0.006 0.000 1.213 64 F CA -0.548 57.449 58.000 -0.005 0.000 1.300 64 F CB -0.381 38.616 39.000 -0.006 0.000 1.661 64 F HN -0.310 nan 8.300 nan 0.000 0.616 65 T N -2.565 112.055 114.554 0.110 0.000 2.952 65 T HA 0.466 4.816 4.350 -0.000 0.000 0.286 65 T C 1.329 176.069 174.700 0.066 0.000 1.024 65 T CA -0.814 61.326 62.100 0.067 0.000 1.029 65 T CB 1.502 70.385 68.868 0.024 0.000 1.094 65 T HN 0.310 nan 8.240 nan 0.000 0.515 66 L N 0.370 121.621 121.223 0.046 0.000 2.013 66 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 66 L C 2.968 179.857 176.870 0.032 0.000 1.073 66 L CA 1.566 56.429 54.840 0.037 0.000 0.753 66 L CB -0.519 41.554 42.059 0.024 0.000 0.890 66 L HN 0.734 nan 8.230 nan 0.000 0.432 67 E N 0.228 120.442 120.200 0.022 0.000 2.033 67 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 67 E C 1.882 178.492 176.600 0.016 0.000 1.011 67 E CA 1.280 57.689 56.400 0.014 0.000 0.815 67 E CB -0.641 29.062 29.700 0.005 0.000 0.755 67 E HN 0.502 nan 8.360 nan 0.000 0.451 68 N N 0.503 119.211 118.700 0.014 0.000 2.348 68 N HA -0.122 4.618 4.740 -0.000 0.000 0.185 68 N C 1.843 177.376 175.510 0.039 0.000 1.019 68 N CA 0.763 53.819 53.050 0.009 0.000 0.880 68 N CB 0.027 38.502 38.487 -0.020 0.000 0.965 68 N HN 0.033 nan 8.380 nan 0.000 0.437 69 V N 1.012 120.960 119.914 0.056 0.000 2.599 69 V HA -0.027 4.093 4.120 -0.000 0.000 0.245 69 V C 2.289 178.407 176.094 0.040 0.000 1.046 69 V CA 0.738 63.077 62.300 0.064 0.000 1.065 69 V CB -0.184 31.681 31.823 0.070 0.000 0.703 69 V HN 0.175 nan 8.190 nan 0.000 0.464 70 L N 0.820 122.060 121.223 0.029 0.000 2.217 70 L HA -0.047 4.293 4.340 -0.000 0.000 0.211 70 L C 2.315 179.194 176.870 0.016 0.000 1.107 70 L CA 1.562 56.414 54.840 0.020 0.000 0.783 70 L CB -0.431 41.637 42.059 0.016 0.000 0.919 70 L HN 0.517 nan 8.230 nan 0.000 0.442 71 S N -1.900 113.810 115.700 0.016 0.000 2.556 71 S HA 0.026 4.496 4.470 -0.000 0.000 0.216 71 S C 0.866 175.475 174.600 0.014 0.000 0.970 71 S CA -0.272 57.935 58.200 0.011 0.000 0.912 71 S CB -0.124 63.079 63.200 0.005 0.000 0.790 71 S HN 0.471 nan 8.310 nan 0.000 0.504 72 N N 1.333 120.046 118.700 0.022 0.000 2.753 72 N HA -0.163 4.577 4.740 -0.000 0.000 0.251 72 N C 0.338 175.864 175.510 0.026 0.000 1.097 72 N CA 1.198 54.264 53.050 0.028 0.000 0.786 72 N CB -1.230 37.270 38.487 0.022 0.000 1.137 72 N HN 0.618 nan 8.380 nan 0.000 0.566 73 K N 0.396 120.805 120.400 0.016 0.000 2.362 73 K HA -0.020 4.300 4.320 -0.000 0.000 0.200 73 K C 0.942 177.546 176.600 0.007 0.000 1.046 73 K CA 1.130 57.417 56.287 0.001 0.000 0.952 73 K CB 0.258 32.747 32.500 -0.018 0.000 0.753 73 K HN 0.309 nan 8.250 nan 0.000 0.466 74 V N -1.580 118.361 119.914 0.046 0.000 2.686 74 V HA 0.525 4.645 4.120 -0.000 0.000 0.306 74 V C -0.427 175.752 176.094 0.142 0.000 1.065 74 V CA -0.924 61.449 62.300 0.122 0.000 0.894 74 V CB 1.619 33.557 31.823 0.192 0.000 1.004 74 V HN 0.141 nan 8.190 nan 0.000 0.424 75 T N 0.921 115.560 114.554 0.142 0.000 2.831 75 T HA 0.772 5.122 4.350 -0.000 0.000 0.287 75 T C 1.264 176.007 174.700 0.071 0.000 1.070 75 T CA -0.047 62.106 62.100 0.088 0.000 1.010 75 T CB 1.685 70.586 68.868 0.055 0.000 1.264 75 T HN 1.680 nan 8.240 nan 0.000 0.532 76 A N 0.099 122.937 122.820 0.029 0.000 2.042 76 A HA -0.143 4.177 4.320 -0.000 0.000 0.222 76 A C 2.143 179.730 177.584 0.004 0.000 1.167 76 A CA 2.068 54.104 52.037 -0.002 0.000 0.649 76 A CB -1.173 17.824 19.000 -0.005 0.000 0.809 76 A HN 0.874 nan 8.150 nan 0.000 0.457 77 Q N -0.541 119.277 119.800 0.030 0.000 2.378 77 Q HA -0.072 4.268 4.340 -0.000 0.000 0.205 77 Q C 0.367 176.401 176.000 0.056 0.000 0.954 77 Q CA 1.011 56.834 55.803 0.034 0.000 0.901 77 Q CB -0.004 28.756 28.738 0.037 0.000 0.981 77 Q HN 0.666 nan 8.270 nan 0.000 0.483 78 D N 0.102 120.561 120.400 0.099 0.000 2.360 78 D HA 0.053 4.693 4.640 -0.000 0.000 0.210 78 D C 0.865 177.250 176.300 0.143 0.000 1.047 78 D CA 0.423 54.539 54.000 0.194 0.000 0.854 78 D CB 0.287 41.291 40.800 0.340 0.000 0.936 78 D HN 0.284 nan 8.370 nan 0.000 0.514 79 M N 0.938 120.499 119.600 -0.064 0.000 2.723 79 M HA 0.178 4.658 4.480 -0.000 0.000 0.270 79 M C -0.097 176.105 176.300 -0.163 0.000 1.282 79 M CA 0.024 55.155 55.300 -0.282 0.000 0.995 79 M CB 0.353 32.737 32.600 -0.360 0.000 1.430 79 M HN -0.327 nan 8.290 nan 0.000 0.477 80 R N 0.910 121.367 120.500 -0.072 0.000 2.460 80 R HA 0.465 4.805 4.340 -0.000 0.000 0.303 80 R C -0.229 176.047 176.300 -0.040 0.000 0.968 80 R CA -0.855 55.212 56.100 -0.054 0.000 0.889 80 R CB 2.135 32.419 30.300 -0.026 0.000 1.123 80 R HN 0.185 nan 8.270 nan 0.000 0.455 81 I N 3.362 123.901 120.570 -0.052 0.000 2.683 81 I HA -0.053 4.117 4.170 -0.000 0.000 0.286 81 I C 0.587 176.688 176.117 -0.027 0.000 1.175 81 I CA 0.890 62.163 61.300 -0.046 0.000 1.429 81 I CB 0.877 38.834 38.000 -0.070 0.000 1.371 81 I HN 0.729 nan 8.210 nan 0.000 0.569 82 T N 6.767 121.314 114.554 -0.012 0.000 2.913 82 T HA 0.388 4.738 4.350 -0.000 0.000 0.287 82 T C -1.491 173.201 174.700 -0.013 0.000 1.008 82 T CA -1.505 60.594 62.100 -0.003 0.000 1.067 82 T CB 1.353 70.228 68.868 0.012 0.000 0.996 82 T HN 0.518 nan 8.240 nan 0.000 0.513 83 P HA -0.058 nan 4.420 nan 0.000 0.222 83 P C 0.827 178.121 177.300 -0.009 0.000 1.147 83 P CA 0.946 64.041 63.100 -0.009 0.000 0.790 83 P CB 0.268 31.969 31.700 0.001 0.000 0.780 84 E N -0.124 120.071 120.200 -0.008 0.000 2.028 84 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 84 E C 2.271 178.869 176.600 -0.003 0.000 0.988 84 E CA 1.732 58.124 56.400 -0.013 0.000 0.799 84 E CB -1.484 28.204 29.700 -0.020 0.000 0.755 84 E HN 0.166 nan 8.360 nan 0.000 0.447 85 T N 1.095 115.652 114.554 0.004 0.000 2.635 85 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 85 T C 1.864 176.550 174.700 -0.023 0.000 1.040 85 T CA 1.098 63.206 62.100 0.014 0.000 1.156 85 T CB -0.429 68.442 68.868 0.005 0.000 0.863 85 T HN 0.059 nan 8.240 nan 0.000 0.430 86 L N 0.140 121.324 121.223 -0.065 0.000 2.129 86 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 86 L C 2.799 179.648 176.870 -0.035 0.000 1.087 86 L CA 1.431 56.196 54.840 -0.124 0.000 0.757 86 L CB -0.324 41.673 42.059 -0.104 0.000 0.896 86 L HN 0.181 nan 8.230 nan 0.000 0.434 87 R N -0.759 119.745 120.500 0.007 0.000 2.193 87 R HA -0.023 4.317 4.340 -0.000 0.000 0.213 87 R C 2.158 178.494 176.300 0.061 0.000 1.055 87 R CA 0.621 56.746 56.100 0.041 0.000 0.995 87 R CB 0.028 30.339 30.300 0.018 0.000 0.893 87 R HN 0.328 nan 8.270 nan 0.000 0.459 88 L N 0.152 121.412 121.223 0.063 0.000 2.179 88 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 88 L C 2.115 179.076 176.870 0.151 0.000 1.096 88 L CA 0.848 55.757 54.840 0.116 0.000 0.779 88 L CB -0.209 41.954 42.059 0.173 0.000 0.922 88 L HN 0.187 nan 8.230 nan 0.000 0.443 89 Q N -0.176 119.693 119.800 0.115 0.000 2.172 89 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 89 Q C 2.390 178.597 176.000 0.345 0.000 0.964 89 Q CA 1.416 57.317 55.803 0.163 0.000 0.855 89 Q CB -0.208 28.474 28.738 -0.093 0.000 0.918 89 Q HN 0.471 nan 8.270 nan 0.000 0.444 90 A N 0.606 123.630 122.820 0.340 0.000 1.933 90 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 90 A C 2.366 180.050 177.584 0.166 0.000 1.175 90 A CA 1.834 54.071 52.037 0.333 0.000 0.628 90 A CB -0.567 18.573 19.000 0.234 0.000 0.814 90 A HN 0.353 nan 8.150 nan 0.000 0.444 91 S N -0.190 115.592 115.700 0.137 0.000 2.356 91 S HA -0.122 4.348 4.470 -0.000 0.000 0.223 91 S C 1.925 176.582 174.600 0.096 0.000 1.032 91 S CA 1.455 59.712 58.200 0.097 0.000 1.005 91 S CB -0.515 62.741 63.200 0.094 0.000 0.867 91 S HN 0.495 nan 8.310 nan 0.000 0.449 92 I N 1.665 122.312 120.570 0.128 0.000 2.286 92 I HA -0.133 4.037 4.170 -0.000 0.000 0.248 92 I C 2.843 178.984 176.117 0.041 0.000 1.115 92 I CA 1.101 62.459 61.300 0.096 0.000 1.392 92 I CB -0.608 37.473 38.000 0.134 0.000 1.065 92 I HN 0.406 nan 8.210 nan 0.000 0.418 93 A N 0.664 123.527 122.820 0.072 0.000 1.969 93 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 93 A C 2.406 179.972 177.584 -0.031 0.000 1.169 93 A CA 1.612 53.647 52.037 -0.003 0.000 0.635 93 A CB -0.434 18.538 19.000 -0.047 0.000 0.810 93 A HN 0.337 nan 8.150 nan 0.000 0.445 94 K N -0.513 119.886 120.400 -0.003 0.000 2.097 94 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 94 K C 1.605 178.201 176.600 -0.007 0.000 1.050 94 K CA 1.630 57.911 56.287 -0.010 0.000 0.938 94 K CB -0.178 32.326 32.500 0.007 0.000 0.718 94 K HN 0.400 nan 8.250 nan 0.000 0.442 95 D N -0.166 120.237 120.400 0.006 0.000 2.224 95 D HA -0.047 4.593 4.640 -0.000 0.000 0.205 95 D C 1.133 177.425 176.300 -0.013 0.000 0.965 95 D CA 0.869 54.872 54.000 0.005 0.000 0.852 95 D CB 0.140 40.954 40.800 0.024 0.000 0.947 95 D HN 0.294 nan 8.370 nan 0.000 0.494 96 A N -0.860 121.942 122.820 -0.031 0.000 2.278 96 A HA 0.495 4.815 4.320 -0.000 0.000 0.212 96 A C 1.666 179.223 177.584 -0.046 0.000 1.213 96 A CA 0.647 52.654 52.037 -0.051 0.000 0.840 96 A CB -0.593 18.355 19.000 -0.086 0.000 0.866 96 A HN 0.372 nan 8.150 nan 0.000 0.489 97 G N -0.453 108.325 108.800 -0.037 0.000 2.147 97 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 97 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 97 G C 0.179 175.050 174.900 -0.048 0.000 1.005 97 G CA 0.279 45.357 45.100 -0.036 0.000 0.713 97 G HN 0.577 nan 8.290 nan 0.000 0.515 98 R N 0.258 120.720 120.500 -0.064 0.000 2.505 98 R HA 0.349 4.689 4.340 -0.000 0.000 0.284 98 R C 0.327 176.566 176.300 -0.102 0.000 1.324 98 R CA -0.645 55.402 56.100 -0.089 0.000 1.432 98 R CB 0.575 30.806 30.300 -0.115 0.000 1.107 98 R HN 0.076 nan 8.270 nan 0.000 0.587 99 D N 1.237 121.591 120.400 -0.077 0.000 2.117 99 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 99 D C 1.588 177.830 176.300 -0.097 0.000 0.987 99 D CA 1.165 55.123 54.000 -0.071 0.000 0.829 99 D CB 0.350 41.123 40.800 -0.045 0.000 0.961 99 D HN 0.162 nan 8.370 nan 0.000 0.460 100 R N 0.263 120.701 120.500 -0.103 0.000 2.115 100 R HA -0.024 4.316 4.340 -0.000 0.000 0.230 100 R C 2.208 178.388 176.300 -0.200 0.000 1.111 100 R CA 0.181 56.210 56.100 -0.118 0.000 0.976 100 R CB -1.087 29.160 30.300 -0.089 0.000 0.870 100 R HN 0.240 nan 8.270 nan 0.000 0.445 101 L N 0.766 121.830 121.223 -0.265 0.000 2.046 101 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 101 L C 2.091 178.567 176.870 -0.657 0.000 1.077 101 L CA 1.967 56.507 54.840 -0.499 0.000 0.747 101 L CB -0.823 40.946 42.059 -0.484 0.000 0.896 101 L HN 0.155 nan 8.230 nan 0.000 0.432 102 A N -0.968 121.640 122.820 -0.354 0.000 1.902 102 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 102 A C 2.296 179.823 177.584 -0.095 0.000 1.181 102 A CA 2.091 54.025 52.037 -0.172 0.000 0.623 102 A CB -0.712 18.252 19.000 -0.061 0.000 0.818 102 A HN 0.518 nan 8.150 nan 0.000 0.443 103 M N 1.039 120.569 119.600 -0.116 0.000 2.117 103 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 103 M C 1.639 177.885 176.300 -0.090 0.000 1.065 103 M CA 2.265 57.516 55.300 -0.081 0.000 1.114 103 M CB -1.217 31.332 32.600 -0.084 0.000 1.361 103 M HN 0.536 nan 8.290 nan 0.000 0.408 104 N N -0.215 118.397 118.700 -0.148 0.000 2.120 104 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 104 N C 1.413 176.972 175.510 0.081 0.000 1.024 104 N CA 1.717 54.703 53.050 -0.107 0.000 0.852 104 N CB -0.442 37.944 38.487 -0.170 0.000 1.003 104 N HN 0.339 nan 8.380 nan 0.000 0.424 105 F N 1.266 121.185 119.950 -0.051 0.000 2.293 105 F HA 0.038 4.565 4.527 0.000 0.000 0.300 105 F C 2.341 178.119 175.800 -0.037 0.000 1.086 105 F CA 0.653 58.632 58.000 -0.035 0.000 1.375 105 F CB -0.699 38.293 39.000 -0.014 0.000 1.045 105 F HN 0.141 nan 8.300 nan 0.000 0.516 106 E N 0.318 120.604 120.200 0.144 0.000 2.028 106 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 106 E C 2.389 179.004 176.600 0.024 0.000 0.988 106 E CA 0.870 57.307 56.400 0.062 0.000 0.799 106 E CB -0.398 29.316 29.700 0.024 0.000 0.755 106 E HN 0.384 nan 8.360 nan 0.000 0.447 107 R N 0.597 121.090 120.500 -0.012 0.000 2.091 107 R HA -0.087 4.253 4.340 -0.000 0.000 0.238 107 R C 2.389 178.674 176.300 -0.026 0.000 1.136 107 R CA 1.241 57.311 56.100 -0.051 0.000 0.959 107 R CB -0.424 29.792 30.300 -0.140 0.000 0.856 107 R HN 0.111 nan 8.270 nan 0.000 0.437 108 A N 1.446 124.270 122.820 0.008 0.000 1.908 108 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 108 A C 2.411 179.990 177.584 -0.008 0.000 1.181 108 A CA 1.787 53.827 52.037 0.006 0.000 0.627 108 A CB -0.665 18.363 19.000 0.046 0.000 0.818 108 A HN 0.415 nan 8.150 nan 0.000 0.445 109 A N -0.229 122.595 122.820 0.006 0.000 1.940 109 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 109 A C 1.922 179.506 177.584 -0.000 0.000 1.176 109 A CA 1.687 53.723 52.037 -0.001 0.000 0.631 109 A CB -0.511 18.496 19.000 0.012 0.000 0.814 109 A HN 0.668 nan 8.150 nan 0.000 0.446 110 E N -0.250 119.950 120.200 0.000 0.000 2.106 110 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 110 E C 1.767 178.359 176.600 -0.014 0.000 0.984 110 E CA 0.946 57.349 56.400 0.005 0.000 0.806 110 E CB -0.244 29.459 29.700 0.006 0.000 0.750 110 E HN 0.640 nan 8.360 nan 0.000 0.458 111 L N 1.142 122.342 121.223 -0.040 0.000 2.395 111 L HA -0.068 4.272 4.340 -0.000 0.000 0.218 111 L C 2.635 179.463 176.870 -0.071 0.000 1.130 111 L CA 1.075 55.869 54.840 -0.077 0.000 0.826 111 L CB -0.729 41.287 42.059 -0.072 0.000 0.941 111 L HN 0.253 nan 8.230 nan 0.000 0.451 112 T N -2.594 111.937 114.554 -0.038 0.000 2.897 112 T HA -0.145 4.205 4.350 -0.000 0.000 0.271 112 T C 1.755 176.447 174.700 -0.012 0.000 1.084 112 T CA 1.054 63.138 62.100 -0.028 0.000 1.123 112 T CB -0.163 68.695 68.868 -0.017 0.000 0.865 112 T HN 0.341 nan 8.240 nan 0.000 0.496 113 A N 0.774 123.595 122.820 0.001 0.000 2.132 113 A HA 0.480 4.800 4.320 -0.000 0.000 0.213 113 A C 1.079 178.679 177.584 0.027 0.000 1.154 113 A CA -0.118 51.961 52.037 0.069 0.000 0.753 113 A CB -0.073 19.024 19.000 0.163 0.000 0.826 113 A HN 0.434 nan 8.150 nan 0.000 0.469 114 V N 2.230 122.017 119.914 -0.211 0.000 2.488 114 V HA 0.196 4.316 4.120 -0.000 0.000 0.277 114 V C -2.284 173.709 176.094 -0.168 0.000 1.046 114 V CA -1.573 60.448 62.300 -0.465 0.000 0.986 114 V CB 0.674 32.155 31.823 -0.570 0.000 0.989 114 V HN 0.214 nan 8.190 nan 0.000 0.475 115 P HA 0.044 nan 4.420 nan 0.000 0.266 115 P C 0.442 177.728 177.300 -0.024 0.000 1.193 115 P CA -0.015 63.085 63.100 0.000 0.000 0.770 115 P CB 0.566 32.300 31.700 0.057 0.000 0.836 116 D N 1.118 121.513 120.400 -0.009 0.000 2.126 116 D HA -0.199 4.441 4.640 -0.000 0.000 0.190 116 D C 1.254 177.556 176.300 0.002 0.000 1.001 116 D CA 1.581 55.576 54.000 -0.009 0.000 0.841 116 D CB -0.421 40.377 40.800 -0.003 0.000 0.949 116 D HN 0.453 nan 8.370 nan 0.000 0.446 117 D N -0.427 119.981 120.400 0.014 0.000 2.178 117 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 117 D C 2.118 178.434 176.300 0.026 0.000 0.980 117 D CA 0.606 54.620 54.000 0.024 0.000 0.842 117 D CB 0.002 40.819 40.800 0.029 0.000 0.948 117 D HN 0.032 nan 8.370 nan 0.000 0.472 118 R N 0.836 121.344 120.500 0.014 0.000 2.090 118 R HA -0.018 4.322 4.340 -0.000 0.000 0.228 118 R C 2.131 178.426 176.300 -0.009 0.000 1.110 118 R CA 0.470 56.575 56.100 0.007 0.000 0.973 118 R CB -0.581 29.714 30.300 -0.009 0.000 0.869 118 R HN 0.073 nan 8.270 nan 0.000 0.440 119 I N 0.664 121.219 120.570 -0.026 0.000 2.127 119 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 119 I C 2.126 178.281 176.117 0.063 0.000 1.075 119 I CA 1.378 62.672 61.300 -0.010 0.000 1.334 119 I CB -0.955 37.029 38.000 -0.028 0.000 1.040 119 I HN 0.207 nan 8.210 nan 0.000 0.405 120 L N 0.281 121.545 121.223 0.069 0.000 2.079 120 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 120 L C 2.499 179.444 176.870 0.125 0.000 1.081 120 L CA 1.353 56.270 54.840 0.128 0.000 0.752 120 L CB -0.552 41.561 42.059 0.091 0.000 0.896 120 L HN 0.294 nan 8.230 nan 0.000 0.433 121 E N 0.006 120.250 120.200 0.074 0.000 2.051 121 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 121 E C 2.262 178.894 176.600 0.053 0.000 0.991 121 E CA 1.099 57.531 56.400 0.053 0.000 0.799 121 E CB 0.028 29.753 29.700 0.043 0.000 0.748 121 E HN 0.351 nan 8.360 nan 0.000 0.449 122 I N 0.648 121.258 120.570 0.066 0.000 2.142 122 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 122 I C 2.457 178.635 176.117 0.103 0.000 1.078 122 I CA 1.402 62.745 61.300 0.071 0.000 1.343 122 I CB -1.348 36.691 38.000 0.065 0.000 1.046 122 I HN 0.194 nan 8.210 nan 0.000 0.405 123 Y N 2.974 123.292 120.300 0.030 0.000 2.081 123 Y HA -0.294 4.256 4.550 -0.000 0.000 0.280 123 Y C 2.495 178.423 175.900 0.047 0.000 1.163 123 Y CA 1.853 59.978 58.100 0.043 0.000 1.135 123 Y CB -0.808 37.671 38.460 0.031 0.000 0.970 123 Y HN 0.230 nan 8.280 nan 0.000 0.498 124 N N 0.472 119.025 118.700 -0.244 0.000 2.149 124 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 124 N C 1.982 177.382 175.510 -0.184 0.000 1.019 124 N CA 1.471 54.334 53.050 -0.312 0.000 0.857 124 N CB -0.629 37.793 38.487 -0.108 0.000 0.997 124 N HN 0.544 nan 8.380 nan 0.000 0.426 125 A N 1.006 123.781 122.820 -0.075 0.000 2.019 125 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 125 A C 2.199 179.784 177.584 0.003 0.000 1.164 125 A CA 0.864 52.888 52.037 -0.021 0.000 0.644 125 A CB -0.485 18.519 19.000 0.007 0.000 0.805 125 A HN 0.231 nan 8.150 nan 0.000 0.449 126 L N -0.896 120.320 121.223 -0.011 0.000 2.558 126 L HA 0.058 4.398 4.340 -0.000 0.000 0.225 126 L C 0.928 177.840 176.870 0.071 0.000 1.128 126 L CA -0.176 54.723 54.840 0.098 0.000 0.868 126 L CB -0.173 41.949 42.059 0.105 0.000 1.006 126 L HN 0.275 nan 8.230 nan 0.000 0.454 127 R N 0.573 120.998 120.500 -0.125 0.000 2.641 127 R HA 0.181 4.521 4.340 -0.000 0.000 0.269 127 R C -2.179 174.002 176.300 -0.198 0.000 1.074 127 R CA -1.872 54.117 56.100 -0.185 0.000 1.133 127 R CB -0.322 29.823 30.300 -0.257 0.000 1.029 127 R HN -0.181 nan 8.270 nan 0.000 0.488 128 P HA -0.126 nan 4.420 nan 0.000 0.261 128 P C -1.002 176.071 177.300 -0.377 0.000 1.173 128 P CA 0.658 63.412 63.100 -0.577 0.000 0.760 128 P CB 0.105 31.430 31.700 -0.625 0.000 0.783 129 Y N 0.629 120.863 120.300 -0.111 0.000 4.324 129 Y HA -0.278 4.272 4.550 -0.000 0.000 0.224 129 Y C 1.520 177.399 175.900 -0.034 0.000 1.113 129 Y CA 0.430 58.494 58.100 -0.061 0.000 1.887 129 Y CB -2.031 36.395 38.460 -0.057 0.000 1.602 129 Y HN 0.459 nan 8.280 nan 0.000 0.654 130 R N -0.211 120.317 120.500 0.046 0.000 2.090 130 R HA 0.241 4.581 4.340 -0.000 0.000 0.219 130 R C 0.901 177.228 176.300 0.044 0.000 1.100 130 R CA 1.099 57.221 56.100 0.036 0.000 0.991 130 R CB 0.039 30.334 30.300 -0.007 0.000 0.893 130 R HN 0.298 nan 8.270 nan 0.000 0.443 131 S N 0.004 115.738 115.700 0.056 0.000 2.759 131 S HA 0.452 4.922 4.470 -0.000 0.000 0.310 131 S C -0.011 174.628 174.600 0.065 0.000 1.123 131 S CA -0.737 57.496 58.200 0.054 0.000 0.959 131 S CB 2.091 65.320 63.200 0.048 0.000 1.172 131 S HN 0.292 nan 8.310 nan 0.000 0.539 132 T N -1.567 113.016 114.554 0.048 0.000 2.940 132 T HA 0.480 4.830 4.350 -0.000 0.000 0.288 132 T C 0.788 175.508 174.700 0.033 0.000 1.033 132 T CA -0.935 61.191 62.100 0.044 0.000 1.033 132 T CB 1.530 70.417 68.868 0.031 0.000 1.079 132 T HN 0.559 nan 8.240 nan 0.000 0.496 133 K N 0.349 120.767 120.400 0.029 0.000 2.074 133 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 133 K C 1.738 178.336 176.600 -0.003 0.000 1.048 133 K CA 1.981 58.272 56.287 0.008 0.000 0.926 133 K CB -0.173 32.331 32.500 0.008 0.000 0.713 133 K HN 0.665 nan 8.250 nan 0.000 0.444 134 E N 0.875 121.078 120.200 0.005 0.000 2.058 134 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 134 E C 1.811 178.413 176.600 0.004 0.000 0.997 134 E CA 1.816 58.219 56.400 0.004 0.000 0.801 134 E CB -0.170 29.535 29.700 0.008 0.000 0.746 134 E HN 0.449 nan 8.360 nan 0.000 0.450 135 E N 0.238 120.443 120.200 0.009 0.000 2.110 135 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 135 E C 2.139 178.741 176.600 0.003 0.000 0.988 135 E CA 0.797 57.203 56.400 0.011 0.000 0.804 135 E CB -0.173 29.537 29.700 0.017 0.000 0.745 135 E HN 0.217 nan 8.360 nan 0.000 0.458 136 L N 0.569 121.786 121.223 -0.010 0.000 2.027 136 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 136 L C 2.473 179.324 176.870 -0.033 0.000 1.074 136 L CA 0.854 55.672 54.840 -0.036 0.000 0.745 136 L CB -0.400 41.607 42.059 -0.086 0.000 0.898 136 L HN 0.169 nan 8.230 nan 0.000 0.433 137 L N -0.238 120.967 121.223 -0.029 0.000 2.079 137 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 137 L C 2.863 179.731 176.870 -0.002 0.000 1.081 137 L CA 1.133 55.961 54.840 -0.020 0.000 0.752 137 L CB -0.784 41.265 42.059 -0.017 0.000 0.896 137 L HN 0.267 nan 8.230 nan 0.000 0.433 138 A N 0.323 123.146 122.820 0.004 0.000 1.930 138 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 138 A C 2.205 179.804 177.584 0.026 0.000 1.175 138 A CA 1.301 53.347 52.037 0.015 0.000 0.627 138 A CB -0.537 18.473 19.000 0.016 0.000 0.815 138 A HN 0.335 nan 8.150 nan 0.000 0.443 139 I N -0.228 120.356 120.570 0.024 0.000 2.226 139 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 139 I C 2.990 179.135 176.117 0.047 0.000 1.100 139 I CA 0.984 62.307 61.300 0.038 0.000 1.374 139 I CB -0.357 37.659 38.000 0.026 0.000 1.057 139 I HN 0.368 nan 8.210 nan 0.000 0.413 140 A N 0.736 123.572 122.820 0.028 0.000 1.865 140 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 140 A C 1.998 179.610 177.584 0.046 0.000 1.191 140 A CA 2.256 54.313 52.037 0.033 0.000 0.623 140 A CB -0.745 18.261 19.000 0.010 0.000 0.826 140 A HN 0.354 nan 8.150 nan 0.000 0.444 141 D N -0.388 120.033 120.400 0.035 0.000 2.133 141 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 141 D C 1.626 177.955 176.300 0.049 0.000 0.997 141 D CA 1.814 55.834 54.000 0.033 0.000 0.840 141 D CB -0.512 40.301 40.800 0.021 0.000 0.947 141 D HN 0.613 nan 8.370 nan 0.000 0.452 142 D N 0.048 120.488 120.400 0.067 0.000 2.117 142 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 142 D C 2.297 178.706 176.300 0.181 0.000 0.987 142 D CA 0.631 54.691 54.000 0.099 0.000 0.829 142 D CB -0.177 40.698 40.800 0.126 0.000 0.961 142 D HN 0.111 nan 8.370 nan 0.000 0.460 143 L N 0.151 121.488 121.223 0.190 0.000 2.012 143 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 143 L C 2.621 179.604 176.870 0.188 0.000 1.073 143 L CA 1.627 56.607 54.840 0.233 0.000 0.748 143 L CB -0.486 41.645 42.059 0.120 0.000 0.891 143 L HN 0.203 nan 8.230 nan 0.000 0.431 144 E N -0.288 119.976 120.200 0.108 0.000 2.028 144 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 144 E C 2.282 178.911 176.600 0.049 0.000 0.988 144 E CA 1.559 58.002 56.400 0.071 0.000 0.799 144 E CB 0.085 29.814 29.700 0.047 0.000 0.755 144 E HN 0.496 nan 8.360 nan 0.000 0.447 145 S N 0.269 115.987 115.700 0.029 0.000 2.348 145 S HA -0.158 4.312 4.470 -0.000 0.000 0.219 145 S C 2.132 176.698 174.600 -0.057 0.000 1.033 145 S CA 1.043 59.238 58.200 -0.008 0.000 0.974 145 S CB -0.291 62.902 63.200 -0.013 0.000 0.868 145 S HN 0.198 nan 8.310 nan 0.000 0.459 146 R N -0.305 120.130 120.500 -0.108 0.000 2.153 146 R HA 0.137 4.477 4.340 -0.000 0.000 0.218 146 R C 1.024 177.015 176.300 -0.514 0.000 1.072 146 R CA 1.135 57.037 56.100 -0.330 0.000 0.990 146 R CB -0.277 29.747 30.300 -0.459 0.000 0.889 146 R HN 0.566 nan 8.270 nan 0.000 0.452 147 Y N -0.524 119.782 120.300 0.009 0.000 2.453 147 Y HA 0.291 4.841 4.550 0.000 0.000 0.247 147 Y C -0.125 175.780 175.900 0.008 0.000 1.124 147 Y CA -0.451 57.655 58.100 0.009 0.000 1.243 147 Y CB 0.703 39.170 38.460 0.012 0.000 1.213 147 Y HN -0.015 nan 8.280 nan 0.000 0.523 148 Q N -0.180 119.688 119.800 0.112 0.000 2.481 148 Q HA -0.203 4.137 4.340 -0.000 0.000 0.272 148 Q C 0.205 176.256 176.000 0.085 0.000 1.157 148 Q CA 0.847 56.694 55.803 0.073 0.000 0.935 148 Q CB -1.803 26.963 28.738 0.048 0.000 1.338 148 Q HN 0.433 nan 8.270 nan 0.000 0.494 149 A N 0.782 123.669 122.820 0.112 0.000 3.094 149 A HA 0.316 4.636 4.320 -0.000 0.000 0.288 149 A C 1.331 178.953 177.584 0.062 0.000 1.519 149 A CA 0.073 52.158 52.037 0.079 0.000 1.227 149 A CB -0.051 18.995 19.000 0.077 0.000 1.175 149 A HN 0.445 nan 8.150 nan 0.000 0.568 150 K N 0.955 121.384 120.400 0.049 0.000 2.032 150 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 150 K C 1.174 177.800 176.600 0.044 0.000 1.048 150 K CA 1.521 57.833 56.287 0.043 0.000 0.927 150 K CB -0.411 32.108 32.500 0.032 0.000 0.712 150 K HN 0.416 nan 8.250 nan 0.000 0.441 151 I N 2.270 122.861 120.570 0.035 0.000 2.118 151 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 151 I C 2.696 178.845 176.117 0.053 0.000 1.070 151 I CA 1.142 62.461 61.300 0.031 0.000 1.327 151 I CB -1.603 36.398 38.000 0.002 0.000 1.034 151 I HN 0.377 nan 8.210 nan 0.000 0.405 152 C N 0.981 120.304 119.300 0.039 0.000 2.422 152 C HA -0.047 4.413 4.460 -0.000 0.000 0.279 152 C C 3.178 178.244 174.990 0.127 0.000 1.305 152 C CA 0.666 59.725 59.018 0.069 0.000 1.757 152 C CB -1.320 26.437 27.740 0.030 0.000 1.962 152 C HN 0.616 nan 8.230 nan 0.000 0.499 153 A N 0.647 123.520 122.820 0.088 0.000 1.902 153 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 153 A C 2.367 179.992 177.584 0.069 0.000 1.181 153 A CA 2.041 54.122 52.037 0.074 0.000 0.623 153 A CB -0.820 18.216 19.000 0.060 0.000 0.818 153 A HN 0.564 nan 8.150 nan 0.000 0.443 154 A N -1.452 121.416 122.820 0.081 0.000 1.930 154 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 154 A C 1.995 179.634 177.584 0.092 0.000 1.175 154 A CA 1.439 53.517 52.037 0.067 0.000 0.627 154 A CB -0.678 18.362 19.000 0.067 0.000 0.815 154 A HN 0.581 nan 8.150 nan 0.000 0.443 155 F N 0.786 120.721 119.950 -0.026 0.000 2.126 155 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 155 F C 2.259 178.019 175.800 -0.065 0.000 1.096 155 F CA 1.957 59.937 58.000 -0.034 0.000 1.255 155 F CB -0.291 38.698 39.000 -0.019 0.000 0.997 155 F HN 0.038 nan 8.300 nan 0.000 0.479 156 V N 0.644 120.573 119.914 0.026 0.000 2.427 156 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 156 V C 2.448 178.432 176.094 -0.183 0.000 1.051 156 V CA 2.007 64.240 62.300 -0.112 0.000 1.048 156 V CB -0.620 31.195 31.823 -0.013 0.000 0.666 156 V HN 0.262 nan 8.190 nan 0.000 0.456 157 R N -0.082 120.355 120.500 -0.105 0.000 2.092 157 R HA -0.182 4.158 4.340 -0.000 0.000 0.231 157 R C 2.354 178.564 176.300 -0.150 0.000 1.119 157 R CA 1.585 57.622 56.100 -0.105 0.000 0.970 157 R CB -0.275 29.996 30.300 -0.049 0.000 0.864 157 R HN 0.643 nan 8.270 nan 0.000 0.440 158 E N 0.916 121.015 120.200 -0.169 0.000 2.072 158 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 158 E C 1.936 178.365 176.600 -0.285 0.000 0.985 158 E CA 1.104 57.391 56.400 -0.188 0.000 0.801 158 E CB -0.000 29.593 29.700 -0.178 0.000 0.750 158 E HN 0.334 nan 8.360 nan 0.000 0.452 159 A N 1.438 123.982 122.820 -0.459 0.000 1.877 159 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 159 A C 2.459 179.582 177.584 -0.767 0.000 1.186 159 A CA 1.901 53.513 52.037 -0.708 0.000 0.620 159 A CB -0.952 17.482 19.000 -0.944 0.000 0.822 159 A HN 0.428 nan 8.150 nan 0.000 0.443 160 A N -0.886 121.610 122.820 -0.540 0.000 1.873 160 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 160 A C 2.333 179.825 177.584 -0.152 0.000 1.193 160 A CA 2.613 54.457 52.037 -0.321 0.000 0.629 160 A CB -1.499 17.386 19.000 -0.192 0.000 0.826 160 A HN 0.449 nan 8.150 nan 0.000 0.447 161 T N 0.361 114.838 114.554 -0.128 0.000 2.746 161 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 161 T C 1.790 176.478 174.700 -0.020 0.000 1.039 161 T CA 1.537 63.602 62.100 -0.059 0.000 1.142 161 T CB -0.363 68.470 68.868 -0.057 0.000 0.866 161 T HN 0.375 nan 8.240 nan 0.000 0.444 162 L N -0.557 120.650 121.223 -0.026 0.000 2.156 162 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 162 L C 2.411 179.381 176.870 0.167 0.000 1.095 162 L CA 1.046 55.917 54.840 0.051 0.000 0.770 162 L CB -0.554 41.530 42.059 0.042 0.000 0.914 162 L HN 0.239 nan 8.230 nan 0.000 0.439 163 Y N -0.209 120.045 120.300 -0.078 0.000 2.274 163 Y HA -0.170 4.380 4.550 -0.000 0.000 0.290 163 Y C 2.510 178.380 175.900 -0.050 0.000 1.145 163 Y CA 0.448 58.500 58.100 -0.079 0.000 1.203 163 Y CB -0.965 37.441 38.460 -0.090 0.000 0.984 163 Y HN -0.089 nan 8.280 nan 0.000 0.533 164 V N -0.058 119.932 119.914 0.126 0.000 2.270 164 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 164 V C 2.343 178.465 176.094 0.047 0.000 1.043 164 V CA 2.128 64.469 62.300 0.067 0.000 1.014 164 V CB -0.592 31.255 31.823 0.039 0.000 0.645 164 V HN 0.348 nan 8.190 nan 0.000 0.447 165 E N 0.165 120.390 120.200 0.041 0.000 2.085 165 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 165 E C 2.039 178.651 176.600 0.020 0.000 0.994 165 E CA 1.124 57.539 56.400 0.026 0.000 0.801 165 E CB 0.055 29.767 29.700 0.020 0.000 0.743 165 E HN 0.333 nan 8.360 nan 0.000 0.453 166 R N 0.647 121.158 120.500 0.019 0.000 2.317 166 R HA 0.123 4.463 4.340 -0.000 0.000 0.208 166 R C -0.100 176.184 176.300 -0.027 0.000 0.914 166 R CA 0.069 56.163 56.100 -0.010 0.000 1.060 166 R CB -0.050 30.231 30.300 -0.031 0.000 1.015 166 R HN 0.154 nan 8.270 nan 0.000 0.498 167 K N 1.468 121.867 120.400 -0.002 0.000 3.974 167 K HA -0.157 4.163 4.320 -0.000 0.000 0.280 167 K C -0.038 176.544 176.600 -0.031 0.000 0.949 167 K CA 0.483 56.783 56.287 0.022 0.000 0.817 167 K CB -0.440 32.096 32.500 0.060 0.000 1.535 167 K HN -0.019 nan 8.250 nan 0.000 0.444 168 K N 0.441 120.730 120.400 -0.185 0.000 2.536 168 K HA 0.254 4.574 4.320 -0.000 0.000 0.203 168 K C 0.462 176.849 176.600 -0.355 0.000 1.063 168 K CA -0.010 55.944 56.287 -0.555 0.000 1.063 168 K CB 0.541 32.506 32.500 -0.890 0.000 0.843 168 K HN 0.280 nan 8.250 nan 0.000 0.521 169 L N 1.025 122.233 121.223 -0.024 0.000 2.439 169 L HA 0.314 4.654 4.340 -0.000 0.000 0.259 169 L C 0.869 177.835 176.870 0.159 0.000 1.129 169 L CA -0.755 54.133 54.840 0.081 0.000 0.803 169 L CB 0.623 42.742 42.059 0.100 0.000 1.161 169 L HN -0.053 nan 8.230 nan 0.000 0.462 170 K N 0.555 121.031 120.400 0.126 0.000 2.511 170 K HA 0.053 4.373 4.320 -0.000 0.000 0.280 170 K C 0.855 177.514 176.600 0.098 0.000 1.008 170 K CA 1.101 57.462 56.287 0.123 0.000 1.050 170 K CB 0.102 32.646 32.500 0.073 0.000 0.889 170 K HN 0.823 nan 8.250 nan 0.000 0.484 171 G N 3.678 112.518 108.800 0.068 0.000 2.195 171 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.246 171 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.246 171 G C 0.446 175.352 174.900 0.011 0.000 0.984 171 G CA 0.324 45.434 45.100 0.017 0.000 0.633 171 G HN 0.787 nan 8.290 nan 0.000 0.525 172 D N 1.528 121.985 120.400 0.095 0.000 2.289 172 D HA 0.066 4.706 4.640 -0.000 0.000 0.207 172 D C 1.395 177.656 176.300 -0.065 0.000 0.966 172 D CA 0.879 54.947 54.000 0.114 0.000 0.868 172 D CB -0.010 40.957 40.800 0.278 0.000 0.943 172 D HN 0.727 nan 8.370 nan 0.000 0.514 173 D N 0.000 120.067 120.400 -0.556 0.000 6.856 173 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 173 D CA 0.000 53.457 54.000 -0.904 0.000 0.868 173 D CB 0.000 39.893 40.800 -1.512 0.000 0.688 173 D HN 0.000 nan 8.370 nan 0.000 0.683