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 1uc4_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 0.000 174.632 174.600 0.053 0.000 1.055 37 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 37 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 38 A N 2.793 125.663 122.820 0.084 0.000 2.425 38 A HA 0.744 5.064 4.320 -0.000 0.000 0.249 38 A C 0.259 177.936 177.584 0.155 0.000 1.084 38 A CA -0.007 52.145 52.037 0.192 0.000 0.781 38 A CB 0.234 19.392 19.000 0.264 0.000 1.019 38 A HN 0.608 nan 8.150 nan 0.000 0.490 39 R N 1.167 121.769 120.500 0.170 0.000 3.018 39 R HA 0.439 4.779 4.340 -0.000 0.000 0.243 39 R C 0.858 177.239 176.300 0.136 0.000 1.315 39 R CA -0.976 55.199 56.100 0.125 0.000 1.039 39 R CB 0.955 31.314 30.300 0.099 0.000 1.315 39 R HN 0.378 nan 8.270 nan 0.000 0.492 40 V N 0.887 120.855 119.914 0.089 0.000 2.392 40 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 40 V C 2.164 178.333 176.094 0.124 0.000 1.059 40 V CA 2.583 64.930 62.300 0.078 0.000 1.051 40 V CB -0.597 31.241 31.823 0.025 0.000 0.658 40 V HN 0.937 nan 8.190 nan 0.000 0.455 41 S N -0.699 115.066 115.700 0.108 0.000 2.474 41 S HA -0.151 4.319 4.470 -0.000 0.000 0.235 41 S C 1.312 175.980 174.600 0.114 0.000 0.997 41 S CA 1.201 59.459 58.200 0.097 0.000 0.949 41 S CB -0.309 62.939 63.200 0.080 0.000 0.766 41 S HN 0.651 nan 8.310 nan 0.000 0.517 42 D N -0.278 120.227 120.400 0.175 0.000 2.339 42 D HA 0.155 4.795 4.640 -0.000 0.000 0.217 42 D C -0.362 176.038 176.300 0.166 0.000 1.050 42 D CA 0.123 54.251 54.000 0.213 0.000 0.856 42 D CB 0.089 41.055 40.800 0.278 0.000 0.922 42 D HN 0.545 nan 8.370 nan 0.000 0.518 43 Y N 1.721 122.040 120.300 0.030 0.000 2.387 43 Y HA 0.384 4.934 4.550 -0.000 0.000 0.336 43 Y C -2.535 173.348 175.900 -0.027 0.000 1.067 43 Y CA -2.503 55.603 58.100 0.011 0.000 1.114 43 Y CB 1.513 39.995 38.460 0.037 0.000 1.208 43 Y HN -0.244 nan 8.280 nan 0.000 0.458 44 P HA 0.191 nan 4.420 nan 0.000 0.279 44 P C 0.509 177.564 177.300 -0.408 0.000 1.239 44 P CA -0.115 62.421 63.100 -0.941 0.000 0.789 44 P CB 1.115 32.340 31.700 -0.791 0.000 0.933 45 L N 1.834 122.884 121.223 -0.288 0.000 2.079 45 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 45 L C 2.302 179.066 176.870 -0.177 0.000 1.081 45 L CA 1.975 56.728 54.840 -0.145 0.000 0.752 45 L CB -0.974 41.079 42.059 -0.011 0.000 0.896 45 L HN 0.446 nan 8.230 nan 0.000 0.433 46 A N 0.372 123.084 122.820 -0.181 0.000 1.978 46 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 46 A C 1.932 179.418 177.584 -0.163 0.000 1.170 46 A CA 2.290 54.242 52.037 -0.143 0.000 0.636 46 A CB -0.661 18.260 19.000 -0.132 0.000 0.810 46 A HN 0.593 nan 8.150 nan 0.000 0.448 47 N N -1.317 117.256 118.700 -0.211 0.000 2.436 47 N HA -0.010 4.730 4.740 -0.000 0.000 0.178 47 N C 1.559 176.906 175.510 -0.270 0.000 1.026 47 N CA 0.620 53.548 53.050 -0.204 0.000 0.880 47 N CB 0.065 38.440 38.487 -0.187 0.000 1.061 47 N HN 0.174 nan 8.380 nan 0.000 0.434 48 K N 0.291 120.469 120.400 -0.369 0.000 2.128 48 K HA 0.096 4.416 4.320 -0.000 0.000 0.202 48 K C 0.141 176.132 176.600 -1.014 0.000 1.050 48 K CA 1.027 56.934 56.287 -0.635 0.000 0.966 48 K CB 0.144 32.260 32.500 -0.640 0.000 0.759 48 K HN 0.347 nan 8.250 nan 0.000 0.454 49 H N 0.198 118.966 119.070 -0.504 0.000 2.712 49 H HA 0.163 4.719 4.556 -0.000 0.000 0.226 49 H C -1.996 173.090 175.328 -0.403 0.000 1.422 49 H CA -1.374 54.228 56.048 -0.743 0.000 1.270 49 H CB 1.120 29.755 29.762 -1.878 0.000 1.891 49 H HN -0.019 nan 8.280 nan 0.000 0.518 50 P HA -0.196 nan 4.420 nan 0.000 0.217 50 P C 0.829 178.158 177.300 0.049 0.000 1.148 50 P CA 1.323 64.397 63.100 -0.042 0.000 0.828 50 P CB 0.481 32.150 31.700 -0.053 0.000 0.783 51 E N -1.140 119.103 120.200 0.071 0.000 2.268 51 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 51 E C 1.629 178.403 176.600 0.290 0.000 0.995 51 E CA 0.809 57.302 56.400 0.156 0.000 0.836 51 E CB -1.280 28.516 29.700 0.160 0.000 0.763 51 E HN 0.329 nan 8.360 nan 0.000 0.491 52 W N 0.976 122.306 121.300 0.051 0.000 2.525 52 W HA 0.078 4.738 4.660 -0.000 0.000 0.259 52 W C 0.042 176.572 176.519 0.019 0.000 1.253 52 W CA -0.084 57.278 57.345 0.027 0.000 1.262 52 W CB -0.348 29.127 29.460 0.024 0.000 1.122 52 W HN -0.191 nan 8.180 nan 0.000 0.607 53 V N 2.062 122.121 119.914 0.241 0.000 2.364 53 V HA 0.255 4.375 4.120 -0.000 0.000 0.272 53 V C 0.233 176.398 176.094 0.119 0.000 1.036 53 V CA -0.801 61.587 62.300 0.145 0.000 0.880 53 V CB 0.614 32.496 31.823 0.098 0.000 0.991 53 V HN -0.194 nan 8.190 nan 0.000 0.460 54 K N 2.227 122.686 120.400 0.099 0.000 2.444 54 K HA 0.688 5.008 4.320 -0.000 0.000 0.252 54 K C 0.006 176.661 176.600 0.092 0.000 0.993 54 K CA -0.733 55.611 56.287 0.096 0.000 0.847 54 K CB 2.577 35.119 32.500 0.070 0.000 1.340 54 K HN 0.763 nan 8.250 nan 0.000 0.446 55 T N -2.315 112.311 114.554 0.120 0.000 2.884 55 T HA 0.372 4.722 4.350 -0.000 0.000 0.277 55 T C 1.313 176.057 174.700 0.075 0.000 0.976 55 T CA -0.218 61.950 62.100 0.112 0.000 0.956 55 T CB 1.334 70.326 68.868 0.207 0.000 1.113 55 T HN 0.552 nan 8.240 nan 0.000 0.554 56 A N 0.742 123.598 122.820 0.060 0.000 1.948 56 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 56 A C 2.260 179.871 177.584 0.045 0.000 1.177 56 A CA 2.168 54.231 52.037 0.042 0.000 0.636 56 A CB -1.685 17.335 19.000 0.034 0.000 0.815 56 A HN 1.127 nan 8.150 nan 0.000 0.449 57 T N -3.527 111.063 114.554 0.060 0.000 3.235 57 T HA 0.165 4.515 4.350 -0.000 0.000 0.251 57 T C 0.534 175.256 174.700 0.037 0.000 1.060 57 T CA 0.347 62.475 62.100 0.046 0.000 0.949 57 T CB -0.465 68.433 68.868 0.050 0.000 1.020 57 T HN 0.561 nan 8.240 nan 0.000 0.564 58 N N 1.251 119.977 118.700 0.045 0.000 2.783 58 N HA -0.137 4.603 4.740 -0.000 0.000 0.247 58 N C -0.960 174.565 175.510 0.025 0.000 1.089 58 N CA 0.465 53.535 53.050 0.034 0.000 0.690 58 N CB -0.599 37.898 38.487 0.018 0.000 0.991 58 N HN 0.445 nan 8.380 nan 0.000 0.552 59 K N 0.404 120.834 120.400 0.050 0.000 2.095 59 K HA 0.381 4.701 4.320 -0.000 0.000 0.252 59 K C 0.374 177.007 176.600 0.055 0.000 0.977 59 K CA -0.293 55.986 56.287 -0.013 0.000 0.900 59 K CB 1.546 33.986 32.500 -0.100 0.000 1.060 59 K HN 0.198 nan 8.250 nan 0.000 0.449 60 T N 0.504 115.049 114.554 -0.016 0.000 2.944 60 T HA 0.323 4.673 4.350 -0.000 0.000 0.284 60 T C 1.757 176.543 174.700 0.144 0.000 1.010 60 T CA -0.610 61.526 62.100 0.060 0.000 1.025 60 T CB 0.539 69.418 68.868 0.017 0.000 1.079 60 T HN 0.436 nan 8.240 nan 0.000 0.516 61 L N 1.239 122.568 121.223 0.176 0.000 2.083 61 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 61 L C 2.050 179.033 176.870 0.188 0.000 1.083 61 L CA 1.268 56.249 54.840 0.235 0.000 0.752 61 L CB -0.286 41.842 42.059 0.115 0.000 0.899 61 L HN 0.657 nan 8.230 nan 0.000 0.433 62 D N -0.313 120.133 120.400 0.076 0.000 2.312 62 D HA -0.138 4.502 4.640 -0.000 0.000 0.211 62 D C 1.565 177.850 176.300 -0.025 0.000 0.964 62 D CA 0.781 54.799 54.000 0.030 0.000 0.877 62 D CB -0.119 40.685 40.800 0.006 0.000 0.924 62 D HN 0.301 nan 8.370 nan 0.000 0.515 63 D N -0.239 120.088 120.400 -0.120 0.000 2.269 63 D HA -0.086 4.554 4.640 -0.000 0.000 0.208 63 D C 0.209 176.281 176.300 -0.381 0.000 0.963 63 D CA 0.318 54.142 54.000 -0.293 0.000 0.864 63 D CB -0.104 40.418 40.800 -0.464 0.000 0.936 63 D HN 0.206 nan 8.370 nan 0.000 0.505 64 F N 1.405 121.352 119.950 -0.005 0.000 2.515 64 F HA 0.186 4.713 4.527 0.000 0.000 0.353 64 F C 1.061 176.857 175.800 -0.008 0.000 1.213 64 F CA -0.378 57.618 58.000 -0.007 0.000 1.194 64 F CB -0.002 38.993 39.000 -0.008 0.000 1.488 64 F HN -0.309 nan 8.300 nan 0.000 0.619 65 T N -1.312 113.294 114.554 0.087 0.000 2.930 65 T HA 0.483 4.833 4.350 -0.000 0.000 0.290 65 T C 1.096 175.827 174.700 0.052 0.000 1.052 65 T CA -0.879 61.255 62.100 0.056 0.000 1.017 65 T CB 1.488 70.365 68.868 0.015 0.000 1.137 65 T HN 0.354 nan 8.240 nan 0.000 0.511 66 L N 0.321 121.567 121.223 0.038 0.000 2.079 66 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 66 L C 2.963 179.845 176.870 0.021 0.000 1.081 66 L CA 1.938 56.796 54.840 0.031 0.000 0.752 66 L CB -0.504 41.567 42.059 0.020 0.000 0.896 66 L HN 0.932 nan 8.230 nan 0.000 0.433 67 E N 0.459 120.666 120.200 0.012 0.000 2.058 67 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 67 E C 1.843 178.442 176.600 -0.001 0.000 0.997 67 E CA 1.571 57.972 56.400 0.003 0.000 0.801 67 E CB 0.072 29.770 29.700 -0.004 0.000 0.746 67 E HN 0.458 nan 8.360 nan 0.000 0.450 68 N N 0.139 118.835 118.700 -0.007 0.000 2.309 68 N HA -0.106 4.634 4.740 -0.000 0.000 0.182 68 N C 1.844 177.356 175.510 0.004 0.000 1.018 68 N CA 0.839 53.877 53.050 -0.021 0.000 0.876 68 N CB -0.042 38.406 38.487 -0.065 0.000 0.972 68 N HN 0.087 nan 8.380 nan 0.000 0.434 69 V N 1.546 121.480 119.914 0.032 0.000 2.323 69 V HA -0.116 4.004 4.120 -0.000 0.000 0.244 69 V C 2.363 178.475 176.094 0.030 0.000 1.041 69 V CA 1.050 63.381 62.300 0.051 0.000 1.025 69 V CB -0.415 31.448 31.823 0.066 0.000 0.656 69 V HN 0.202 nan 8.190 nan 0.000 0.451 70 L N 0.839 122.075 121.223 0.021 0.000 2.083 70 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 70 L C 2.410 179.285 176.870 0.009 0.000 1.083 70 L CA 1.892 56.740 54.840 0.014 0.000 0.752 70 L CB -0.608 41.457 42.059 0.010 0.000 0.899 70 L HN 0.541 nan 8.230 nan 0.000 0.433 71 S N -1.763 113.940 115.700 0.005 0.000 2.593 71 S HA 0.005 4.475 4.470 -0.000 0.000 0.217 71 S C 0.817 175.418 174.600 0.001 0.000 0.966 71 S CA -0.117 58.084 58.200 0.001 0.000 0.914 71 S CB -0.145 63.052 63.200 -0.006 0.000 0.776 71 S HN 0.493 nan 8.310 nan 0.000 0.523 72 N N 1.272 119.976 118.700 0.007 0.000 2.741 72 N HA -0.174 4.566 4.740 -0.000 0.000 0.251 72 N C 0.566 176.077 175.510 0.001 0.000 1.112 72 N CA 1.133 54.190 53.050 0.011 0.000 0.750 72 N CB -1.312 37.181 38.487 0.011 0.000 1.119 72 N HN 0.691 nan 8.380 nan 0.000 0.561 73 K N 0.727 121.119 120.400 -0.014 0.000 2.283 73 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 73 K C 0.704 177.274 176.600 -0.050 0.000 1.048 73 K CA 1.236 57.502 56.287 -0.035 0.000 0.948 73 K CB 0.327 32.796 32.500 -0.052 0.000 0.742 73 K HN 0.227 nan 8.250 nan 0.000 0.458 74 V N -1.108 118.789 119.914 -0.029 0.000 2.789 74 V HA 0.588 4.708 4.120 -0.000 0.000 0.311 74 V C -0.562 175.585 176.094 0.088 0.000 1.073 74 V CA -0.673 61.626 62.300 -0.001 0.000 0.921 74 V CB 1.532 33.308 31.823 -0.078 0.000 1.009 74 V HN 0.207 nan 8.190 nan 0.000 0.426 75 T N 0.110 114.739 114.554 0.125 0.000 2.804 75 T HA 0.780 5.130 4.350 -0.000 0.000 0.290 75 T C 1.164 175.935 174.700 0.117 0.000 1.099 75 T CA -0.117 62.045 62.100 0.102 0.000 1.011 75 T CB 1.527 70.430 68.868 0.059 0.000 1.291 75 T HN 1.584 nan 8.240 nan 0.000 0.523 76 A N 0.294 123.154 122.820 0.067 0.000 1.958 76 A HA -0.150 4.170 4.320 -0.000 0.000 0.221 76 A C 2.238 179.847 177.584 0.042 0.000 1.178 76 A CA 1.713 53.774 52.037 0.039 0.000 0.642 76 A CB -1.133 17.878 19.000 0.019 0.000 0.816 76 A HN 0.752 nan 8.150 nan 0.000 0.453 77 Q N -0.040 119.791 119.800 0.051 0.000 2.226 77 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 77 Q C 1.166 177.211 176.000 0.075 0.000 0.975 77 Q CA 1.445 57.278 55.803 0.049 0.000 0.866 77 Q CB -0.386 28.377 28.738 0.042 0.000 0.915 77 Q HN 0.694 nan 8.270 nan 0.000 0.440 78 D N -0.371 120.106 120.400 0.129 0.000 2.249 78 D HA -0.007 4.633 4.640 -0.000 0.000 0.205 78 D C 0.546 177.002 176.300 0.260 0.000 0.962 78 D CA 0.417 54.549 54.000 0.219 0.000 0.860 78 D CB 0.148 41.120 40.800 0.286 0.000 0.955 78 D HN 0.272 nan 8.370 nan 0.000 0.505 79 M N 1.613 121.276 119.600 0.104 0.000 3.436 79 M HA 0.169 4.649 4.480 -0.000 0.000 0.240 79 M C -0.295 175.944 176.300 -0.101 0.000 1.469 79 M CA 0.418 55.622 55.300 -0.161 0.000 1.622 79 M CB 0.005 32.438 32.600 -0.278 0.000 1.098 79 M HN -0.352 nan 8.290 nan 0.000 0.568 80 R N 1.451 121.924 120.500 -0.044 0.000 2.514 80 R HA 0.491 4.831 4.340 -0.000 0.000 0.296 80 R C -0.688 175.593 176.300 -0.032 0.000 1.012 80 R CA -0.775 55.302 56.100 -0.038 0.000 0.897 80 R CB 2.745 33.040 30.300 -0.009 0.000 1.184 80 R HN 0.508 nan 8.270 nan 0.000 0.440 81 I N 2.674 123.212 120.570 -0.053 0.000 2.872 81 I HA -0.054 4.116 4.170 -0.000 0.000 0.291 81 I C 0.534 176.633 176.117 -0.029 0.000 1.216 81 I CA 0.767 62.038 61.300 -0.048 0.000 1.424 81 I CB 0.829 38.786 38.000 -0.072 0.000 1.351 81 I HN 0.695 nan 8.210 nan 0.000 0.592 82 T N 4.552 119.095 114.554 -0.018 0.000 2.927 82 T HA 0.446 4.796 4.350 -0.000 0.000 0.281 82 T C -1.696 172.993 174.700 -0.019 0.000 0.998 82 T CA -1.562 60.533 62.100 -0.009 0.000 1.019 82 T CB 1.436 70.308 68.868 0.007 0.000 1.061 82 T HN 0.482 nan 8.240 nan 0.000 0.518 83 P HA -0.016 nan 4.420 nan 0.000 0.221 83 P C 0.872 178.165 177.300 -0.012 0.000 1.150 83 P CA 0.917 64.009 63.100 -0.013 0.000 0.800 83 P CB 0.238 31.936 31.700 -0.003 0.000 0.787 84 E N -0.153 120.040 120.200 -0.012 0.000 2.051 84 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 84 E C 2.203 178.798 176.600 -0.008 0.000 0.991 84 E CA 1.663 58.052 56.400 -0.017 0.000 0.799 84 E CB -1.504 28.183 29.700 -0.022 0.000 0.748 84 E HN 0.196 nan 8.360 nan 0.000 0.449 85 T N 0.883 115.435 114.554 -0.002 0.000 2.708 85 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 85 T C 1.873 176.551 174.700 -0.036 0.000 1.037 85 T CA 0.958 63.060 62.100 0.003 0.000 1.146 85 T CB -0.304 68.560 68.868 -0.008 0.000 0.865 85 T HN 0.052 nan 8.240 nan 0.000 0.435 86 L N 0.178 121.359 121.223 -0.070 0.000 2.083 86 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 86 L C 2.816 179.671 176.870 -0.026 0.000 1.083 86 L CA 1.293 56.059 54.840 -0.123 0.000 0.752 86 L CB -0.347 41.651 42.059 -0.101 0.000 0.899 86 L HN 0.136 nan 8.230 nan 0.000 0.433 87 R N -0.486 120.019 120.500 0.008 0.000 2.148 87 R HA -0.066 4.274 4.340 -0.000 0.000 0.223 87 R C 2.220 178.551 176.300 0.052 0.000 1.088 87 R CA 0.846 56.969 56.100 0.038 0.000 0.985 87 R CB -0.130 30.178 30.300 0.014 0.000 0.880 87 R HN 0.317 nan 8.270 nan 0.000 0.451 88 L N 0.287 121.537 121.223 0.045 0.000 2.072 88 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 88 L C 2.344 179.291 176.870 0.128 0.000 1.079 88 L CA 1.027 55.920 54.840 0.088 0.000 0.752 88 L CB -0.295 41.842 42.059 0.130 0.000 0.906 88 L HN 0.162 nan 8.230 nan 0.000 0.436 89 Q N -0.236 119.618 119.800 0.089 0.000 2.224 89 Q HA -0.114 4.226 4.340 -0.000 0.000 0.203 89 Q C 2.358 178.537 176.000 0.299 0.000 0.970 89 Q CA 1.459 57.334 55.803 0.121 0.000 0.865 89 Q CB -0.293 28.348 28.738 -0.162 0.000 0.922 89 Q HN 0.519 nan 8.270 nan 0.000 0.445 90 A N 0.479 123.478 122.820 0.298 0.000 1.898 90 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 90 A C 2.382 180.066 177.584 0.167 0.000 1.181 90 A CA 1.835 54.062 52.037 0.318 0.000 0.620 90 A CB -0.664 18.466 19.000 0.217 0.000 0.819 90 A HN 0.343 nan 8.150 nan 0.000 0.442 91 S N -0.505 115.272 115.700 0.128 0.000 2.382 91 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 91 S C 1.881 176.538 174.600 0.096 0.000 1.027 91 S CA 1.407 59.662 58.200 0.091 0.000 0.991 91 S CB -0.515 62.732 63.200 0.078 0.000 0.823 91 S HN 0.484 nan 8.310 nan 0.000 0.469 92 I N 1.393 122.041 120.570 0.130 0.000 2.252 92 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 92 I C 2.760 178.912 176.117 0.059 0.000 1.102 92 I CA 1.018 62.383 61.300 0.109 0.000 1.385 92 I CB -0.502 37.591 38.000 0.155 0.000 1.064 92 I HN 0.360 nan 8.210 nan 0.000 0.414 93 A N 0.794 123.672 122.820 0.097 0.000 1.902 93 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 93 A C 2.400 179.981 177.584 -0.006 0.000 1.181 93 A CA 1.906 53.963 52.037 0.033 0.000 0.623 93 A CB -0.522 18.490 19.000 0.020 0.000 0.818 93 A HN 0.360 nan 8.150 nan 0.000 0.443 94 K N -0.497 119.911 120.400 0.014 0.000 2.057 94 K HA -0.231 4.088 4.320 -0.000 0.000 0.207 94 K C 1.671 178.272 176.600 0.003 0.000 1.049 94 K CA 1.841 58.129 56.287 0.002 0.000 0.931 94 K CB -0.256 32.253 32.500 0.015 0.000 0.714 94 K HN 0.393 nan 8.250 nan 0.000 0.440 95 D N -0.102 120.307 120.400 0.016 0.000 2.219 95 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 95 D C 1.308 177.606 176.300 -0.003 0.000 0.970 95 D CA 1.078 55.086 54.000 0.014 0.000 0.851 95 D CB 0.062 40.882 40.800 0.033 0.000 0.943 95 D HN 0.340 nan 8.370 nan 0.000 0.488 96 A N -0.912 121.897 122.820 -0.019 0.000 2.238 96 A HA 0.451 4.771 4.320 -0.000 0.000 0.208 96 A C 1.702 179.265 177.584 -0.035 0.000 1.177 96 A CA 0.831 52.845 52.037 -0.039 0.000 0.804 96 A CB -0.545 18.412 19.000 -0.073 0.000 0.823 96 A HN 0.404 nan 8.150 nan 0.000 0.482 97 G N -0.668 108.116 108.800 -0.027 0.000 2.137 97 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.237 97 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.237 97 G C 0.168 175.045 174.900 -0.038 0.000 1.002 97 G CA 0.202 45.285 45.100 -0.027 0.000 0.702 97 G HN 0.559 nan 8.290 nan 0.000 0.515 98 R N 0.383 120.854 120.500 -0.050 0.000 2.664 98 R HA 0.309 4.649 4.340 -0.000 0.000 0.281 98 R C 0.447 176.696 176.300 -0.085 0.000 1.383 98 R CA -0.647 55.410 56.100 -0.072 0.000 1.563 98 R CB 0.492 30.736 30.300 -0.093 0.000 1.131 98 R HN 0.092 nan 8.270 nan 0.000 0.599 99 D N 1.302 121.665 120.400 -0.063 0.000 2.117 99 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 99 D C 1.586 177.837 176.300 -0.082 0.000 0.987 99 D CA 1.232 55.197 54.000 -0.058 0.000 0.829 99 D CB 0.380 41.159 40.800 -0.035 0.000 0.961 99 D HN 0.189 nan 8.370 nan 0.000 0.460 100 R N 0.388 120.835 120.500 -0.088 0.000 2.092 100 R HA -0.042 4.298 4.340 -0.000 0.000 0.231 100 R C 2.294 178.485 176.300 -0.182 0.000 1.119 100 R CA 0.172 56.211 56.100 -0.101 0.000 0.970 100 R CB -1.172 29.083 30.300 -0.074 0.000 0.864 100 R HN 0.240 nan 8.270 nan 0.000 0.440 101 L N 0.998 122.077 121.223 -0.241 0.000 2.012 101 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 101 L C 2.136 178.631 176.870 -0.625 0.000 1.073 101 L CA 2.155 56.722 54.840 -0.456 0.000 0.748 101 L CB -0.944 40.861 42.059 -0.424 0.000 0.891 101 L HN 0.165 nan 8.230 nan 0.000 0.431 102 A N -0.836 121.776 122.820 -0.346 0.000 1.908 102 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 102 A C 2.332 179.851 177.584 -0.108 0.000 1.181 102 A CA 2.310 54.241 52.037 -0.177 0.000 0.627 102 A CB -0.758 18.212 19.000 -0.051 0.000 0.818 102 A HN 0.571 nan 8.150 nan 0.000 0.445 103 M N 0.764 120.294 119.600 -0.116 0.000 2.159 103 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 103 M C 1.651 177.896 176.300 -0.090 0.000 1.063 103 M CA 2.175 57.431 55.300 -0.073 0.000 1.110 103 M CB -0.947 31.616 32.600 -0.062 0.000 1.374 103 M HN 0.523 nan 8.290 nan 0.000 0.411 104 N N -0.044 118.557 118.700 -0.165 0.000 2.120 104 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 104 N C 1.410 176.934 175.510 0.024 0.000 1.024 104 N CA 1.805 54.769 53.050 -0.144 0.000 0.852 104 N CB -0.476 37.874 38.487 -0.229 0.000 1.003 104 N HN 0.368 nan 8.380 nan 0.000 0.424 105 F N 1.332 121.253 119.950 -0.048 0.000 2.234 105 F HA 0.043 4.570 4.527 0.000 0.000 0.299 105 F C 2.369 178.145 175.800 -0.039 0.000 1.087 105 F CA 0.669 58.648 58.000 -0.036 0.000 1.340 105 F CB -0.709 38.282 39.000 -0.015 0.000 1.031 105 F HN 0.141 nan 8.300 nan 0.000 0.500 106 E N 0.181 120.464 120.200 0.139 0.000 2.072 106 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 106 E C 2.388 179.001 176.600 0.021 0.000 0.985 106 E CA 0.704 57.141 56.400 0.063 0.000 0.801 106 E CB -0.298 29.421 29.700 0.031 0.000 0.750 106 E HN 0.417 nan 8.360 nan 0.000 0.452 107 R N 0.520 121.011 120.500 -0.015 0.000 2.066 107 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 107 R C 2.396 178.670 176.300 -0.043 0.000 1.131 107 R CA 1.135 57.195 56.100 -0.067 0.000 0.955 107 R CB -0.379 29.818 30.300 -0.171 0.000 0.851 107 R HN 0.088 nan 8.270 nan 0.000 0.432 108 A N 1.482 124.301 122.820 -0.003 0.000 1.940 108 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 108 A C 2.401 179.977 177.584 -0.013 0.000 1.176 108 A CA 1.801 53.838 52.037 -0.000 0.000 0.631 108 A CB -0.632 18.401 19.000 0.056 0.000 0.814 108 A HN 0.414 nan 8.150 nan 0.000 0.446 109 A N -0.064 122.759 122.820 0.005 0.000 1.908 109 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 109 A C 1.922 179.500 177.584 -0.010 0.000 1.181 109 A CA 1.744 53.779 52.037 -0.004 0.000 0.627 109 A CB -0.553 18.454 19.000 0.011 0.000 0.818 109 A HN 0.675 nan 8.150 nan 0.000 0.445 110 E N -0.170 120.024 120.200 -0.010 0.000 2.106 110 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 110 E C 1.778 178.355 176.600 -0.039 0.000 0.984 110 E CA 0.917 57.313 56.400 -0.007 0.000 0.806 110 E CB -0.286 29.414 29.700 0.000 0.000 0.750 110 E HN 0.617 nan 8.360 nan 0.000 0.458 111 L N 1.448 122.634 121.223 -0.062 0.000 2.456 111 L HA -0.101 4.239 4.340 -0.000 0.000 0.224 111 L C 2.668 179.476 176.870 -0.104 0.000 1.148 111 L CA 1.156 55.934 54.840 -0.104 0.000 0.825 111 L CB -0.816 41.189 42.059 -0.091 0.000 0.937 111 L HN 0.305 nan 8.230 nan 0.000 0.450 112 T N -2.885 111.630 114.554 -0.065 0.000 2.881 112 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 112 T C 1.821 176.490 174.700 -0.051 0.000 1.068 112 T CA 0.981 63.050 62.100 -0.052 0.000 1.131 112 T CB -0.188 68.661 68.868 -0.032 0.000 0.871 112 T HN 0.329 nan 8.240 nan 0.000 0.479 113 A N 0.854 123.642 122.820 -0.053 0.000 2.119 113 A HA 0.440 4.760 4.320 -0.000 0.000 0.216 113 A C 1.090 178.599 177.584 -0.126 0.000 1.152 113 A CA 0.007 52.038 52.037 -0.011 0.000 0.708 113 A CB -0.269 18.785 19.000 0.090 0.000 0.805 113 A HN 0.446 nan 8.150 nan 0.000 0.460 114 V N 1.901 121.618 119.914 -0.327 0.000 2.461 114 V HA 0.229 4.349 4.120 -0.000 0.000 0.275 114 V C -2.331 173.635 176.094 -0.213 0.000 1.047 114 V CA -1.691 60.290 62.300 -0.532 0.000 0.955 114 V CB 0.854 32.323 31.823 -0.590 0.000 0.988 114 V HN 0.194 nan 8.190 nan 0.000 0.471 115 P HA 0.091 nan 4.420 nan 0.000 0.267 115 P C 0.411 177.689 177.300 -0.037 0.000 1.200 115 P CA -0.100 62.981 63.100 -0.032 0.000 0.772 115 P CB 0.582 32.296 31.700 0.024 0.000 0.855 116 D N 1.254 121.643 120.400 -0.020 0.000 2.126 116 D HA -0.200 4.440 4.640 -0.000 0.000 0.190 116 D C 1.184 177.484 176.300 0.000 0.000 1.001 116 D CA 1.608 55.599 54.000 -0.014 0.000 0.841 116 D CB -0.420 40.376 40.800 -0.007 0.000 0.949 116 D HN 0.447 nan 8.370 nan 0.000 0.446 117 D N -0.354 120.053 120.400 0.012 0.000 2.178 117 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 117 D C 2.109 178.426 176.300 0.028 0.000 0.980 117 D CA 0.621 54.635 54.000 0.024 0.000 0.842 117 D CB -0.063 40.754 40.800 0.028 0.000 0.948 117 D HN 0.042 nan 8.370 nan 0.000 0.472 118 R N 0.721 121.232 120.500 0.018 0.000 2.090 118 R HA -0.004 4.336 4.340 -0.000 0.000 0.228 118 R C 2.066 178.370 176.300 0.007 0.000 1.110 118 R CA 0.456 56.567 56.100 0.019 0.000 0.973 118 R CB -0.599 29.709 30.300 0.013 0.000 0.869 118 R HN 0.065 nan 8.270 nan 0.000 0.440 119 I N 0.693 121.255 120.570 -0.014 0.000 2.163 119 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 119 I C 2.074 178.231 176.117 0.067 0.000 1.085 119 I CA 1.362 62.661 61.300 -0.001 0.000 1.347 119 I CB -0.902 37.082 38.000 -0.026 0.000 1.044 119 I HN 0.214 nan 8.210 nan 0.000 0.408 120 L N 0.188 121.454 121.223 0.071 0.000 2.083 120 L HA -0.203 4.136 4.340 -0.000 0.000 0.209 120 L C 2.498 179.446 176.870 0.130 0.000 1.083 120 L CA 1.272 56.188 54.840 0.128 0.000 0.752 120 L CB -0.556 41.558 42.059 0.091 0.000 0.899 120 L HN 0.293 nan 8.230 nan 0.000 0.433 121 E N 0.387 120.635 120.200 0.080 0.000 2.051 121 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 121 E C 2.291 178.927 176.600 0.059 0.000 0.991 121 E CA 1.238 57.673 56.400 0.059 0.000 0.799 121 E CB -0.131 29.598 29.700 0.049 0.000 0.748 121 E HN 0.483 nan 8.360 nan 0.000 0.449 122 I N 0.602 121.217 120.570 0.075 0.000 2.226 122 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 122 I C 2.549 178.732 176.117 0.110 0.000 1.100 122 I CA 1.086 62.434 61.300 0.079 0.000 1.374 122 I CB -0.333 37.712 38.000 0.075 0.000 1.057 122 I HN 0.144 nan 8.210 nan 0.000 0.413 123 Y N 2.463 122.784 120.300 0.036 0.000 2.128 123 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 123 Y C 2.394 178.325 175.900 0.052 0.000 1.154 123 Y CA 1.617 59.745 58.100 0.047 0.000 1.149 123 Y CB -0.672 37.808 38.460 0.034 0.000 0.976 123 Y HN 0.174 nan 8.280 nan 0.000 0.505 124 N N 0.553 119.108 118.700 -0.242 0.000 2.166 124 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 124 N C 1.980 177.381 175.510 -0.181 0.000 1.019 124 N CA 1.386 54.246 53.050 -0.316 0.000 0.856 124 N CB -0.578 37.842 38.487 -0.112 0.000 0.993 124 N HN 0.531 nan 8.380 nan 0.000 0.426 125 A N 0.992 123.767 122.820 -0.074 0.000 2.019 125 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 125 A C 2.209 179.790 177.584 -0.004 0.000 1.164 125 A CA 0.836 52.859 52.037 -0.023 0.000 0.644 125 A CB -0.502 18.501 19.000 0.006 0.000 0.805 125 A HN 0.220 nan 8.150 nan 0.000 0.449 126 L N -0.773 120.438 121.223 -0.020 0.000 2.554 126 L HA 0.037 4.377 4.340 -0.000 0.000 0.226 126 L C 1.030 177.960 176.870 0.101 0.000 1.137 126 L CA -0.112 54.770 54.840 0.071 0.000 0.863 126 L CB -0.173 41.938 42.059 0.086 0.000 0.985 126 L HN 0.288 nan 8.230 nan 0.000 0.451 127 R N 0.399 120.844 120.500 -0.091 0.000 2.679 127 R HA 0.194 4.534 4.340 -0.000 0.000 0.269 127 R C -2.195 174.015 176.300 -0.151 0.000 1.076 127 R CA -1.888 54.125 56.100 -0.145 0.000 1.160 127 R CB -0.462 29.698 30.300 -0.234 0.000 1.054 127 R HN -0.186 nan 8.270 nan 0.000 0.507 128 P HA -0.097 nan 4.420 nan 0.000 0.262 128 P C -1.001 176.070 177.300 -0.381 0.000 1.182 128 P CA 0.560 63.316 63.100 -0.573 0.000 0.761 128 P CB 0.105 31.398 31.700 -0.679 0.000 0.795 129 Y N 0.742 120.998 120.300 -0.075 0.000 4.604 129 Y HA -0.277 4.273 4.550 -0.000 0.000 0.230 129 Y C 1.556 177.447 175.900 -0.014 0.000 1.066 129 Y CA 0.504 58.582 58.100 -0.037 0.000 1.990 129 Y CB -2.048 36.387 38.460 -0.042 0.000 1.619 129 Y HN 0.452 nan 8.280 nan 0.000 0.649 130 R N -0.084 120.461 120.500 0.076 0.000 2.112 130 R HA 0.245 4.585 4.340 -0.000 0.000 0.216 130 R C 0.683 177.016 176.300 0.056 0.000 1.080 130 R CA 0.995 57.127 56.100 0.054 0.000 0.996 130 R CB 0.127 30.432 30.300 0.008 0.000 0.902 130 R HN 0.273 nan 8.270 nan 0.000 0.449 131 S N 0.111 115.852 115.700 0.069 0.000 2.638 131 S HA 0.385 4.855 4.470 -0.000 0.000 0.302 131 S C -0.030 174.613 174.600 0.071 0.000 1.096 131 S CA -0.778 57.459 58.200 0.061 0.000 0.953 131 S CB 2.441 65.670 63.200 0.049 0.000 1.107 131 S HN 0.295 nan 8.310 nan 0.000 0.503 132 T N -1.347 113.237 114.554 0.050 0.000 2.902 132 T HA 0.411 4.761 4.350 -0.000 0.000 0.280 132 T C 0.978 175.699 174.700 0.036 0.000 0.992 132 T CA -0.774 61.354 62.100 0.046 0.000 1.015 132 T CB 0.949 69.836 68.868 0.032 0.000 1.044 132 T HN 0.616 nan 8.240 nan 0.000 0.520 133 K N 0.107 120.526 120.400 0.032 0.000 2.097 133 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 133 K C 1.865 178.465 176.600 -0.001 0.000 1.049 133 K CA 1.332 57.627 56.287 0.013 0.000 0.933 133 K CB -0.051 32.457 32.500 0.014 0.000 0.717 133 K HN 0.588 nan 8.250 nan 0.000 0.442 134 E N 0.968 121.172 120.200 0.006 0.000 2.106 134 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 134 E C 1.831 178.433 176.600 0.003 0.000 0.984 134 E CA 1.165 57.566 56.400 0.003 0.000 0.806 134 E CB -0.044 29.660 29.700 0.007 0.000 0.750 134 E HN 0.483 nan 8.360 nan 0.000 0.458 135 E N 0.603 120.807 120.200 0.008 0.000 2.110 135 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 135 E C 2.296 178.898 176.600 0.003 0.000 0.988 135 E CA 0.592 56.998 56.400 0.010 0.000 0.804 135 E CB -0.098 29.612 29.700 0.017 0.000 0.745 135 E HN 0.198 nan 8.360 nan 0.000 0.458 136 L N 0.611 121.827 121.223 -0.012 0.000 2.056 136 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 136 L C 2.442 179.294 176.870 -0.031 0.000 1.078 136 L CA 0.846 55.664 54.840 -0.037 0.000 0.749 136 L CB -0.349 41.655 42.059 -0.092 0.000 0.901 136 L HN 0.185 nan 8.230 nan 0.000 0.433 137 L N -0.428 120.780 121.223 -0.026 0.000 2.141 137 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 137 L C 2.821 179.691 176.870 -0.001 0.000 1.094 137 L CA 0.933 55.762 54.840 -0.017 0.000 0.763 137 L CB -0.664 41.386 42.059 -0.015 0.000 0.908 137 L HN 0.237 nan 8.230 nan 0.000 0.437 138 A N 0.268 123.090 122.820 0.004 0.000 1.930 138 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 138 A C 2.200 179.799 177.584 0.025 0.000 1.175 138 A CA 1.153 53.198 52.037 0.013 0.000 0.627 138 A CB -0.477 18.531 19.000 0.014 0.000 0.815 138 A HN 0.321 nan 8.150 nan 0.000 0.443 139 I N -0.247 120.339 120.570 0.027 0.000 2.226 139 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 139 I C 2.974 179.125 176.117 0.056 0.000 1.100 139 I CA 1.007 62.335 61.300 0.046 0.000 1.374 139 I CB -0.304 37.719 38.000 0.038 0.000 1.057 139 I HN 0.365 nan 8.210 nan 0.000 0.413 140 A N 0.527 123.368 122.820 0.035 0.000 1.877 140 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 140 A C 1.978 179.589 177.584 0.044 0.000 1.186 140 A CA 2.067 54.128 52.037 0.040 0.000 0.620 140 A CB -0.606 18.404 19.000 0.016 0.000 0.822 140 A HN 0.344 nan 8.150 nan 0.000 0.443 141 D N -0.355 120.063 120.400 0.030 0.000 2.117 141 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 141 D C 1.605 177.923 176.300 0.029 0.000 0.987 141 D CA 1.684 55.698 54.000 0.023 0.000 0.829 141 D CB -0.421 40.386 40.800 0.012 0.000 0.961 141 D HN 0.563 nan 8.370 nan 0.000 0.460 142 D N 0.263 120.688 120.400 0.042 0.000 2.097 142 D HA -0.095 4.545 4.640 -0.000 0.000 0.195 142 D C 2.304 178.666 176.300 0.104 0.000 0.989 142 D CA 0.611 54.639 54.000 0.047 0.000 0.827 142 D CB -0.195 40.651 40.800 0.076 0.000 0.966 142 D HN 0.090 nan 8.370 nan 0.000 0.456 143 L N 0.150 121.478 121.223 0.175 0.000 2.043 143 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 143 L C 2.572 179.555 176.870 0.188 0.000 1.075 143 L CA 1.679 56.677 54.840 0.265 0.000 0.752 143 L CB -0.454 41.700 42.059 0.158 0.000 0.891 143 L HN 0.222 nan 8.230 nan 0.000 0.432 144 E N -0.208 120.050 120.200 0.097 0.000 2.016 144 E HA -0.208 4.142 4.350 -0.000 0.000 0.190 144 E C 2.286 178.901 176.600 0.025 0.000 0.985 144 E CA 1.500 57.936 56.400 0.060 0.000 0.802 144 E CB 0.032 29.756 29.700 0.040 0.000 0.762 144 E HN 0.466 nan 8.360 nan 0.000 0.448 145 S N 0.267 115.965 115.700 -0.003 0.000 2.368 145 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 145 S C 2.141 176.682 174.600 -0.098 0.000 1.029 145 S CA 1.305 59.481 58.200 -0.039 0.000 0.988 145 S CB -0.281 62.895 63.200 -0.039 0.000 0.838 145 S HN 0.237 nan 8.310 nan 0.000 0.462 146 R N -0.650 119.738 120.500 -0.186 0.000 2.173 146 R HA 0.175 4.515 4.340 -0.000 0.000 0.208 146 R C 0.924 176.900 176.300 -0.540 0.000 1.035 146 R CA 0.749 56.596 56.100 -0.421 0.000 1.004 146 R CB -0.022 29.885 30.300 -0.655 0.000 0.917 146 R HN 0.547 nan 8.270 nan 0.000 0.462 147 Y N -0.506 119.799 120.300 0.008 0.000 2.453 147 Y HA 0.284 4.834 4.550 -0.000 0.000 0.247 147 Y C -0.029 175.875 175.900 0.006 0.000 1.124 147 Y CA -0.521 57.583 58.100 0.007 0.000 1.243 147 Y CB 0.745 39.211 38.460 0.009 0.000 1.213 147 Y HN -0.028 nan 8.280 nan 0.000 0.523 148 Q N -0.387 119.477 119.800 0.107 0.000 2.481 148 Q HA -0.215 4.125 4.340 -0.000 0.000 0.258 148 Q C 0.443 176.492 176.000 0.082 0.000 0.961 148 Q CA 0.871 56.717 55.803 0.071 0.000 1.121 148 Q CB -1.955 26.812 28.738 0.050 0.000 1.503 148 Q HN 0.446 nan 8.270 nan 0.000 0.544 149 A N 1.062 123.952 122.820 0.118 0.000 3.063 149 A HA 0.234 4.554 4.320 -0.000 0.000 0.263 149 A C 1.371 178.995 177.584 0.067 0.000 1.736 149 A CA 0.247 52.335 52.037 0.084 0.000 1.408 149 A CB -0.196 18.856 19.000 0.087 0.000 1.108 149 A HN 0.435 nan 8.150 nan 0.000 0.621 150 K N 0.718 121.149 120.400 0.052 0.000 2.057 150 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 150 K C 1.237 177.866 176.600 0.048 0.000 1.049 150 K CA 1.641 57.955 56.287 0.045 0.000 0.931 150 K CB -0.411 32.109 32.500 0.034 0.000 0.714 150 K HN 0.563 nan 8.250 nan 0.000 0.440 151 I N 1.644 122.238 120.570 0.039 0.000 2.202 151 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 151 I C 2.526 178.682 176.117 0.066 0.000 1.091 151 I CA 0.997 62.322 61.300 0.042 0.000 1.368 151 I CB -0.487 37.521 38.000 0.012 0.000 1.058 151 I HN 0.317 nan 8.210 nan 0.000 0.410 152 C N 0.854 120.178 119.300 0.041 0.000 2.425 152 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 152 C C 3.205 178.278 174.990 0.138 0.000 1.280 152 C CA 0.823 59.879 59.018 0.063 0.000 1.744 152 C CB -1.250 26.498 27.740 0.014 0.000 1.989 152 C HN 0.596 nan 8.230 nan 0.000 0.491 153 A N 0.667 123.546 122.820 0.098 0.000 1.877 153 A HA 0.035 4.354 4.320 -0.000 0.000 0.216 153 A C 2.381 180.014 177.584 0.081 0.000 1.186 153 A CA 2.116 54.203 52.037 0.085 0.000 0.620 153 A CB -0.924 18.116 19.000 0.065 0.000 0.822 153 A HN 0.571 nan 8.150 nan 0.000 0.443 154 A N -1.441 121.432 122.820 0.088 0.000 1.933 154 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 154 A C 2.025 179.665 177.584 0.095 0.000 1.175 154 A CA 1.549 53.630 52.037 0.072 0.000 0.628 154 A CB -0.695 18.348 19.000 0.071 0.000 0.814 154 A HN 0.618 nan 8.150 nan 0.000 0.444 155 F N 0.695 120.633 119.950 -0.020 0.000 2.095 155 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 155 F C 2.272 178.038 175.800 -0.056 0.000 1.104 155 F CA 2.035 60.018 58.000 -0.027 0.000 1.232 155 F CB -0.263 38.728 39.000 -0.014 0.000 0.987 155 F HN 0.037 nan 8.300 nan 0.000 0.475 156 V N 0.801 120.760 119.914 0.076 0.000 2.358 156 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 156 V C 2.442 178.442 176.094 -0.156 0.000 1.047 156 V CA 2.091 64.351 62.300 -0.067 0.000 1.035 156 V CB -0.665 31.168 31.823 0.017 0.000 0.658 156 V HN 0.272 nan 8.190 nan 0.000 0.452 157 R N -0.082 120.365 120.500 -0.088 0.000 2.092 157 R HA -0.185 4.155 4.340 -0.000 0.000 0.231 157 R C 2.358 178.576 176.300 -0.137 0.000 1.119 157 R CA 1.594 57.637 56.100 -0.094 0.000 0.970 157 R CB -0.299 29.974 30.300 -0.043 0.000 0.864 157 R HN 0.651 nan 8.270 nan 0.000 0.440 158 E N 0.984 121.091 120.200 -0.156 0.000 2.077 158 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 158 E C 1.955 178.404 176.600 -0.252 0.000 0.989 158 E CA 1.224 57.519 56.400 -0.174 0.000 0.800 158 E CB -0.028 29.563 29.700 -0.181 0.000 0.746 158 E HN 0.343 nan 8.360 nan 0.000 0.452 159 A N 1.282 123.858 122.820 -0.407 0.000 1.902 159 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 159 A C 2.429 179.620 177.584 -0.654 0.000 1.181 159 A CA 1.866 53.540 52.037 -0.606 0.000 0.623 159 A CB -0.880 17.620 19.000 -0.833 0.000 0.818 159 A HN 0.436 nan 8.150 nan 0.000 0.443 160 A N -0.839 121.708 122.820 -0.455 0.000 1.873 160 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 160 A C 2.336 179.848 177.584 -0.121 0.000 1.193 160 A CA 2.532 54.402 52.037 -0.278 0.000 0.629 160 A CB -1.457 17.444 19.000 -0.166 0.000 0.826 160 A HN 0.442 nan 8.150 nan 0.000 0.447 161 T N 0.513 115.007 114.554 -0.101 0.000 2.684 161 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 161 T C 1.791 176.492 174.700 0.001 0.000 1.036 161 T CA 1.625 63.701 62.100 -0.040 0.000 1.148 161 T CB -0.421 68.421 68.868 -0.044 0.000 0.863 161 T HN 0.374 nan 8.240 nan 0.000 0.436 162 L N -0.547 120.679 121.223 0.005 0.000 2.217 162 L HA -0.036 4.304 4.340 -0.000 0.000 0.211 162 L C 2.379 179.355 176.870 0.178 0.000 1.107 162 L CA 0.983 55.865 54.840 0.070 0.000 0.783 162 L CB -0.558 41.536 42.059 0.059 0.000 0.919 162 L HN 0.235 nan 8.230 nan 0.000 0.442 163 Y N -0.412 119.847 120.300 -0.068 0.000 2.293 163 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 163 Y C 2.465 178.341 175.900 -0.040 0.000 1.137 163 Y CA 0.435 58.494 58.100 -0.068 0.000 1.202 163 Y CB -0.793 37.621 38.460 -0.078 0.000 0.990 163 Y HN -0.102 nan 8.280 nan 0.000 0.537 164 V N 0.003 119.996 119.914 0.132 0.000 2.270 164 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 164 V C 2.344 178.467 176.094 0.049 0.000 1.043 164 V CA 2.124 64.467 62.300 0.072 0.000 1.014 164 V CB -0.579 31.271 31.823 0.045 0.000 0.645 164 V HN 0.372 nan 8.190 nan 0.000 0.447 165 E N 0.253 120.478 120.200 0.042 0.000 2.085 165 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 165 E C 1.939 178.550 176.600 0.017 0.000 0.994 165 E CA 1.132 57.547 56.400 0.025 0.000 0.801 165 E CB 0.046 29.758 29.700 0.021 0.000 0.743 165 E HN 0.344 nan 8.360 nan 0.000 0.453 166 R N 0.682 121.190 120.500 0.012 0.000 2.359 166 R HA 0.139 4.479 4.340 -0.000 0.000 0.231 166 R C -0.087 176.194 176.300 -0.031 0.000 0.913 166 R CA 0.007 56.096 56.100 -0.018 0.000 1.075 166 R CB -0.066 30.207 30.300 -0.046 0.000 1.087 166 R HN 0.154 nan 8.270 nan 0.000 0.515 167 K N 1.467 121.866 120.400 -0.002 0.000 3.974 167 K HA -0.162 4.158 4.320 -0.000 0.000 0.280 167 K C -0.007 176.592 176.600 -0.002 0.000 0.949 167 K CA 0.519 56.823 56.287 0.028 0.000 0.817 167 K CB -0.382 32.151 32.500 0.055 0.000 1.535 167 K HN -0.022 nan 8.250 nan 0.000 0.444 168 K N 0.429 120.745 120.400 -0.140 0.000 2.506 168 K HA 0.255 4.575 4.320 -0.000 0.000 0.204 168 K C 0.407 176.837 176.600 -0.283 0.000 1.045 168 K CA 0.019 56.031 56.287 -0.458 0.000 1.074 168 K CB 0.512 32.496 32.500 -0.860 0.000 0.842 168 K HN 0.277 nan 8.250 nan 0.000 0.514 169 L N 0.882 122.121 121.223 0.027 0.000 2.400 169 L HA 0.346 4.686 4.340 -0.000 0.000 0.264 169 L C 0.817 177.799 176.870 0.187 0.000 1.061 169 L CA -0.895 54.016 54.840 0.118 0.000 0.799 169 L CB 0.751 42.882 42.059 0.120 0.000 1.240 169 L HN -0.046 nan 8.230 nan 0.000 0.461 170 K N 0.617 121.104 120.400 0.145 0.000 2.511 170 K HA 0.046 4.366 4.320 -0.000 0.000 0.280 170 K C 0.828 177.487 176.600 0.098 0.000 1.008 170 K CA 1.127 57.493 56.287 0.132 0.000 1.050 170 K CB 0.048 32.597 32.500 0.081 0.000 0.889 170 K HN 0.830 nan 8.250 nan 0.000 0.484 171 G N 3.805 112.643 108.800 0.063 0.000 2.194 171 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.236 171 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.236 171 G C 0.322 175.219 174.900 -0.006 0.000 0.987 171 G CA 0.276 45.382 45.100 0.010 0.000 0.635 171 G HN 0.778 nan 8.290 nan 0.000 0.520 172 D N 1.654 122.089 120.400 0.059 0.000 2.349 172 D HA 0.110 4.750 4.640 -0.000 0.000 0.215 172 D C 1.216 177.461 176.300 -0.092 0.000 1.016 172 D CA 0.764 54.804 54.000 0.066 0.000 0.870 172 D CB 0.101 41.026 40.800 0.210 0.000 0.917 172 D HN 0.727 nan 8.370 nan 0.000 0.524 173 D N 0.000 120.104 120.400 -0.493 0.000 6.856 173 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 173 D CA 0.000 53.547 54.000 -0.754 0.000 0.868 173 D CB 0.000 40.021 40.800 -1.299 0.000 0.688 173 D HN 0.000 nan 8.370 nan 0.000 0.683