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 2hff_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SRITPPTFGQ DATA SEQUENCE GTKVEKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 2 I N 2.559 123.125 120.570 -0.006 0.000 2.395 2 I HA 0.157 4.326 4.170 -0.003 0.000 0.289 2 I C 0.769 176.889 176.117 0.004 0.000 1.023 2 I CA -0.267 61.033 61.300 0.001 0.000 1.350 2 I CB 1.330 39.326 38.000 -0.007 0.000 1.409 2 I HN 0.107 nan 8.210 nan 0.000 0.507 3 Q N 6.042 125.853 119.800 0.019 0.000 2.243 3 Q HA 0.433 4.771 4.340 -0.003 0.000 0.252 3 Q C -0.917 175.105 176.000 0.036 0.000 0.909 3 Q CA -0.723 55.097 55.803 0.029 0.000 0.922 3 Q CB 1.775 30.535 28.738 0.036 0.000 1.215 3 Q HN 0.441 nan 8.270 nan 0.000 0.427 4 M N 2.747 122.370 119.600 0.039 0.000 2.066 4 M HA 0.271 4.750 4.480 -0.003 0.000 0.340 4 M C -0.740 175.605 176.300 0.074 0.000 1.053 4 M CA -0.332 54.995 55.300 0.045 0.000 0.983 4 M CB 1.088 33.694 32.600 0.009 0.000 1.520 4 M HN 0.354 nan 8.290 nan 0.000 0.428 5 T N 3.133 117.738 114.554 0.086 0.000 2.743 5 T HA 0.401 4.749 4.350 -0.003 0.000 0.292 5 T C -0.004 174.768 174.700 0.119 0.000 0.972 5 T CA -0.455 61.702 62.100 0.094 0.000 0.967 5 T CB 1.372 70.289 68.868 0.082 0.000 0.926 5 T HN 0.519 nan 8.240 nan 0.000 0.459 6 Q N 2.331 122.207 119.800 0.128 0.000 2.256 6 Q HA 0.595 4.933 4.340 -0.003 0.000 0.257 6 Q C -0.638 175.445 176.000 0.138 0.000 0.936 6 Q CA -0.589 55.313 55.803 0.164 0.000 0.903 6 Q CB 0.903 29.747 28.738 0.177 0.000 1.263 6 Q HN 0.827 nan 8.270 nan 0.000 0.440 7 S N 3.136 118.925 115.700 0.147 0.000 2.536 7 S HA 0.682 5.151 4.470 -0.003 0.000 0.271 7 S C -2.842 171.816 174.600 0.096 0.000 1.134 7 S CA -1.350 56.913 58.200 0.106 0.000 0.897 7 S CB 1.984 65.236 63.200 0.086 0.000 1.094 7 S HN 0.456 nan 8.310 nan 0.000 0.473 8 P HA 0.246 nan 4.420 nan 0.000 0.274 8 P C 0.915 178.258 177.300 0.071 0.000 1.246 8 P CA -0.508 62.630 63.100 0.062 0.000 0.795 8 P CB 0.865 32.593 31.700 0.047 0.000 1.006 9 S N -0.325 115.413 115.700 0.064 0.000 2.428 9 S HA 0.013 4.481 4.470 -0.003 0.000 0.230 9 S C 0.857 175.493 174.600 0.061 0.000 1.014 9 S CA 0.571 58.808 58.200 0.062 0.000 0.957 9 S CB -0.724 62.509 63.200 0.056 0.000 0.784 9 S HN 0.734 nan 8.310 nan 0.000 0.499 10 S N 0.505 116.242 115.700 0.061 0.000 2.570 10 S HA 0.759 5.228 4.470 -0.003 0.000 0.270 10 S C -1.312 173.326 174.600 0.064 0.000 1.149 10 S CA -1.010 57.232 58.200 0.069 0.000 0.837 10 S CB 1.701 64.941 63.200 0.067 0.000 1.124 10 S HN 0.954 nan 8.310 nan 0.000 0.465 11 L N -1.735 119.533 121.223 0.075 0.000 2.556 11 L HA 0.935 5.273 4.340 -0.003 0.000 0.257 11 L C -1.048 175.874 176.870 0.085 0.000 0.955 11 L CA -0.633 54.246 54.840 0.065 0.000 0.850 11 L CB 1.717 43.801 42.059 0.041 0.000 1.398 11 L HN 0.600 nan 8.230 nan 0.000 0.412 12 S N 0.859 116.608 115.700 0.083 0.000 2.482 12 S HA 0.986 5.454 4.470 -0.003 0.000 0.303 12 S C -0.436 174.205 174.600 0.069 0.000 1.091 12 S CA -0.079 58.183 58.200 0.103 0.000 1.057 12 S CB 1.616 64.899 63.200 0.139 0.000 1.031 12 S HN 1.125 nan 8.310 nan 0.000 0.485 13 A N 2.040 124.893 122.820 0.056 0.000 2.572 13 A HA 0.809 5.127 4.320 -0.003 0.000 0.295 13 A C -0.334 177.254 177.584 0.007 0.000 1.072 13 A CA -0.764 51.286 52.037 0.022 0.000 0.691 13 A CB 1.206 20.205 19.000 -0.001 0.000 1.291 13 A HN 0.625 nan 8.150 nan 0.000 0.404 14 S N -0.134 115.560 115.700 -0.010 0.000 2.603 14 S HA 0.381 4.850 4.470 -0.003 0.000 0.268 14 S C 0.400 174.980 174.600 -0.033 0.000 1.317 14 S CA -0.544 57.639 58.200 -0.028 0.000 1.012 14 S CB 1.023 64.207 63.200 -0.027 0.000 0.926 14 S HN 0.717 nan 8.310 nan 0.000 0.539 15 V N 2.388 122.277 119.914 -0.041 0.000 2.557 15 V HA 0.340 4.459 4.120 -0.003 0.000 0.301 15 V C 1.510 177.580 176.094 -0.040 0.000 1.026 15 V CA 1.618 63.896 62.300 -0.037 0.000 1.137 15 V CB -0.216 31.584 31.823 -0.037 0.000 0.917 15 V HN 1.279 nan 8.190 nan 0.000 0.484 16 G N 3.888 112.660 108.800 -0.046 0.000 2.217 16 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.246 16 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.246 16 G C 0.007 174.872 174.900 -0.058 0.000 0.990 16 G CA 0.091 45.160 45.100 -0.052 0.000 0.627 16 G HN 0.676 nan 8.290 nan 0.000 0.522 17 D N 0.208 120.575 120.400 -0.055 0.000 2.368 17 D HA 0.445 5.083 4.640 -0.003 0.000 0.240 17 D C 0.907 177.159 176.300 -0.080 0.000 1.169 17 D CA -0.121 53.845 54.000 -0.057 0.000 0.906 17 D CB 0.507 41.281 40.800 -0.044 0.000 1.187 17 D HN 0.473 nan 8.370 nan 0.000 0.435 18 R N 1.024 121.477 120.500 -0.079 0.000 2.254 18 R HA 0.446 4.785 4.340 -0.003 0.000 0.318 18 R C -1.400 174.840 176.300 -0.101 0.000 1.031 18 R CA -0.499 55.541 56.100 -0.101 0.000 0.905 18 R CB 0.513 30.758 30.300 -0.091 0.000 1.050 18 R HN 0.147 nan 8.270 nan 0.000 0.456 19 V N 3.777 123.611 119.914 -0.134 0.000 2.555 19 V HA 0.404 4.523 4.120 -0.003 0.000 0.302 19 V C -0.427 175.568 176.094 -0.166 0.000 1.038 19 V CA -0.590 61.630 62.300 -0.135 0.000 0.887 19 V CB 2.230 33.964 31.823 -0.149 0.000 0.991 19 V HN 0.872 nan 8.190 nan 0.000 0.434 20 T N 5.858 120.331 114.554 -0.136 0.000 2.848 20 T HA 0.700 5.048 4.350 -0.003 0.000 0.285 20 T C -0.554 174.068 174.700 -0.130 0.000 0.995 20 T CA -0.209 61.803 62.100 -0.148 0.000 0.970 20 T CB 1.278 70.085 68.868 -0.102 0.000 0.976 20 T HN 0.379 nan 8.240 nan 0.000 0.441 21 I N 2.861 123.318 120.570 -0.188 0.000 2.474 21 I HA 0.514 4.683 4.170 -0.003 0.000 0.294 21 I C 0.511 176.620 176.117 -0.013 0.000 1.005 21 I CA -0.789 60.450 61.300 -0.102 0.000 1.113 21 I CB 2.220 40.130 38.000 -0.149 0.000 1.289 21 I HN 0.649 nan 8.210 nan 0.000 0.436 22 T N 2.296 116.941 114.554 0.151 0.000 2.885 22 T HA 0.574 4.922 4.350 -0.003 0.000 0.285 22 T C -0.907 174.038 174.700 0.408 0.000 1.019 22 T CA -0.680 61.583 62.100 0.271 0.000 1.010 22 T CB 1.688 70.654 68.868 0.163 0.000 1.022 22 T HN 0.676 nan 8.240 nan 0.000 0.466 23 c N 3.688 122.585 118.600 0.495 0.000 2.396 23 c HA 0.734 5.302 4.570 -0.003 0.000 0.321 23 c C -0.386 173.895 174.090 0.319 0.000 1.233 23 c CA -0.628 55.909 56.329 0.346 0.000 1.440 23 c CB 0.312 42.927 42.510 0.175 0.000 2.110 23 c HN 1.036 nan 8.230 nan 0.000 0.473 24 R N 3.775 124.405 120.500 0.217 0.000 2.562 24 R HA 0.726 5.064 4.340 -0.003 0.000 0.298 24 R C -0.517 175.879 176.300 0.160 0.000 0.961 24 R CA -0.304 55.910 56.100 0.190 0.000 0.881 24 R CB 1.922 32.296 30.300 0.123 0.000 1.159 24 R HN 0.807 nan 8.270 nan 0.000 0.450 25 A N 1.009 123.938 122.820 0.181 0.000 2.312 25 A HA 0.268 4.586 4.320 -0.003 0.000 0.326 25 A C 1.043 178.683 177.584 0.093 0.000 1.172 25 A CA -0.602 51.517 52.037 0.136 0.000 0.821 25 A CB 1.131 20.244 19.000 0.189 0.000 1.166 25 A HN 0.866 nan 8.150 nan 0.000 0.493 26 S N 1.380 117.119 115.700 0.065 0.000 2.474 26 S HA -0.007 4.461 4.470 -0.003 0.000 0.235 26 S C 0.590 175.217 174.600 0.045 0.000 0.997 26 S CA 0.926 59.155 58.200 0.049 0.000 0.949 26 S CB -0.231 62.991 63.200 0.037 0.000 0.766 26 S HN 0.754 nan 8.310 nan 0.000 0.517 27 Q N 0.035 119.867 119.800 0.052 0.000 2.501 27 Q HA 0.326 4.665 4.340 -0.003 0.000 0.288 27 Q C -1.830 174.211 176.000 0.070 0.000 1.051 27 Q CA -1.037 54.795 55.803 0.048 0.000 0.788 27 Q CB 0.952 29.710 28.738 0.033 0.000 1.469 27 Q HN 0.101 nan 8.270 nan 0.000 0.416 28 D N 0.994 121.431 120.400 0.061 0.000 2.451 28 D HA 0.001 4.639 4.640 -0.003 0.000 0.254 28 D C -0.185 176.171 176.300 0.092 0.000 1.204 28 D CA 0.564 54.611 54.000 0.079 0.000 0.896 28 D CB 0.969 41.802 40.800 0.054 0.000 1.136 28 D HN 0.250 nan 8.370 nan 0.000 0.499 29 V N 3.252 123.258 119.914 0.153 0.000 3.319 29 V HA 0.027 4.145 4.120 -0.003 0.000 0.317 29 V C 1.163 177.347 176.094 0.150 0.000 1.411 29 V CA 0.674 63.045 62.300 0.118 0.000 1.112 29 V CB -0.616 31.252 31.823 0.074 0.000 1.031 29 V HN 0.861 nan 8.190 nan 0.000 0.448 30 S N 1.703 117.512 115.700 0.181 0.000 4.059 30 S HA -0.332 4.137 4.470 -0.003 0.000 0.624 30 S C 1.369 176.137 174.600 0.279 0.000 2.019 30 S CA 2.481 60.782 58.200 0.169 0.000 4.197 30 S CB -1.236 62.024 63.200 0.101 0.000 0.215 30 S HN 1.098 nan 8.310 nan 0.000 0.609 31 T N -0.601 114.077 114.554 0.208 0.000 3.182 31 T HA 0.724 5.072 4.350 -0.003 0.000 0.277 31 T C 0.105 174.865 174.700 0.099 0.000 1.013 31 T CA 0.749 62.999 62.100 0.251 0.000 0.900 31 T CB 0.512 69.519 68.868 0.232 0.000 1.098 31 T HN 1.365 nan 8.240 nan 0.000 0.543 32 A N 1.452 124.281 122.820 0.014 0.000 3.118 32 A HA 0.640 4.958 4.320 -0.003 0.000 0.256 32 A C -0.052 177.420 177.584 -0.188 0.000 1.667 32 A CA -0.386 51.620 52.037 -0.053 0.000 1.338 32 A CB -0.613 18.364 19.000 -0.038 0.000 1.127 32 A HN 0.446 nan 8.150 nan 0.000 0.634 33 V N 0.360 120.118 119.914 -0.260 0.000 2.709 33 V HA 0.778 4.897 4.120 -0.003 0.000 0.308 33 V C 0.145 176.074 176.094 -0.274 0.000 1.062 33 V CA -0.228 61.800 62.300 -0.453 0.000 0.901 33 V CB 1.767 32.977 31.823 -1.022 0.000 1.003 33 V HN 0.812 nan 8.190 nan 0.000 0.425 34 A N 3.452 126.090 122.820 -0.303 0.000 2.413 34 A HA 0.920 5.239 4.320 -0.003 0.000 0.307 34 A C -1.907 175.421 177.584 -0.425 0.000 1.087 34 A CA -0.573 51.319 52.037 -0.242 0.000 0.750 34 A CB 1.290 20.191 19.000 -0.166 0.000 1.296 34 A HN 0.781 nan 8.150 nan 0.000 0.423 35 W N 0.073 121.210 121.300 -0.271 0.000 2.666 35 W HA 0.679 5.338 4.660 -0.003 0.000 0.334 35 W C -1.178 175.099 176.519 -0.403 0.000 1.051 35 W CA 0.087 57.353 57.345 -0.133 0.000 1.224 35 W CB 1.540 31.009 29.460 0.015 0.000 1.405 35 W HN 0.600 nan 8.180 nan 0.000 0.513 36 Y N 1.097 121.652 120.300 0.425 0.000 2.462 36 Y HA 0.337 4.886 4.550 -0.002 0.000 0.346 36 Y C -0.108 175.934 175.900 0.237 0.000 0.976 36 Y CA -1.372 56.885 58.100 0.263 0.000 1.044 36 Y CB 2.118 40.703 38.460 0.207 0.000 1.230 36 Y HN 0.284 nan 8.280 nan 0.000 0.455 37 Q N 2.966 122.871 119.800 0.175 0.000 2.307 37 Q HA 0.355 4.694 4.340 -0.003 0.000 0.262 37 Q C -1.435 174.511 176.000 -0.091 0.000 0.961 37 Q CA -0.773 54.934 55.803 -0.161 0.000 0.882 37 Q CB 1.644 30.225 28.738 -0.262 0.000 1.264 37 Q HN 0.794 nan 8.270 nan 0.000 0.446 38 Q N 3.411 123.134 119.800 -0.128 0.000 2.327 38 Q HA 0.313 4.651 4.340 -0.003 0.000 0.270 38 Q C -1.397 174.543 176.000 -0.100 0.000 1.022 38 Q CA -0.737 55.037 55.803 -0.048 0.000 0.773 38 Q CB 1.370 30.153 28.738 0.074 0.000 1.251 38 Q HN 0.393 nan 8.270 nan 0.000 0.457 39 K N 3.972 124.309 120.400 -0.105 0.000 2.270 39 K HA 0.283 4.601 4.320 -0.003 0.000 0.276 39 K C -2.496 174.095 176.600 -0.016 0.000 1.023 39 K CA -1.611 54.618 56.287 -0.097 0.000 0.955 39 K CB 0.570 32.999 32.500 -0.117 0.000 0.975 39 K HN 0.385 nan 8.250 nan 0.000 0.471 40 P HA -0.052 nan 4.420 nan 0.000 0.255 40 P C 0.137 177.457 177.300 0.035 0.000 1.161 40 P CA 1.015 64.153 63.100 0.063 0.000 0.768 40 P CB 0.274 32.043 31.700 0.114 0.000 0.746 41 G N 2.038 110.850 108.800 0.020 0.000 2.225 41 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.267 41 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.267 41 G C 0.053 174.948 174.900 -0.008 0.000 1.024 41 G CA 0.104 45.206 45.100 0.004 0.000 0.784 41 G HN 0.550 nan 8.290 nan 0.000 0.507 42 K N -0.663 119.727 120.400 -0.017 0.000 2.400 42 K HA 0.744 5.062 4.320 -0.003 0.000 0.246 42 K C 0.436 177.012 176.600 -0.040 0.000 0.995 42 K CA -0.418 55.854 56.287 -0.025 0.000 0.840 42 K CB 1.912 34.398 32.500 -0.023 0.000 1.293 42 K HN 0.519 nan 8.250 nan 0.000 0.445 43 A N 2.561 125.358 122.820 -0.039 0.000 2.511 43 A HA 0.252 4.570 4.320 -0.003 0.000 0.242 43 A C -2.233 175.325 177.584 -0.043 0.000 1.069 43 A CA -0.710 51.298 52.037 -0.049 0.000 0.763 43 A CB -0.649 18.329 19.000 -0.035 0.000 1.001 43 A HN 0.308 nan 8.150 nan 0.000 0.498 44 P HA 0.184 nan 4.420 nan 0.000 0.269 44 P C -0.589 176.742 177.300 0.053 0.000 1.217 44 P CA 0.185 63.276 63.100 -0.014 0.000 0.783 44 P CB 0.409 32.055 31.700 -0.090 0.000 0.898 45 K N 1.179 121.648 120.400 0.115 0.000 2.378 45 K HA 0.401 4.720 4.320 -0.003 0.000 0.252 45 K C -0.837 175.865 176.600 0.171 0.000 0.931 45 K CA -1.157 55.199 56.287 0.115 0.000 0.794 45 K CB 1.904 34.431 32.500 0.044 0.000 1.181 45 K HN 0.244 nan 8.250 nan 0.000 0.425 46 L N 3.866 125.145 121.223 0.093 0.000 2.410 46 L HA 0.092 4.430 4.340 -0.003 0.000 0.273 46 L C 0.291 177.131 176.870 -0.050 0.000 1.152 46 L CA 0.597 55.358 54.840 -0.132 0.000 0.855 46 L CB 0.163 42.002 42.059 -0.366 0.000 1.129 46 L HN 0.743 nan 8.230 nan 0.000 0.463 47 L N 4.947 126.119 121.223 -0.085 0.000 2.435 47 L HA 0.320 4.658 4.340 -0.003 0.000 0.195 47 L C -0.062 176.875 176.870 0.113 0.000 1.072 47 L CA -0.035 54.794 54.840 -0.018 0.000 0.833 47 L CB 0.083 42.079 42.059 -0.105 0.000 1.081 47 L HN 0.416 nan 8.230 nan 0.000 0.485 48 I N -0.046 120.593 120.570 0.116 0.000 2.545 48 I HA 0.292 4.460 4.170 -0.003 0.000 0.292 48 I C -1.043 175.173 176.117 0.166 0.000 1.040 48 I CA -0.645 60.760 61.300 0.174 0.000 1.068 48 I CB 1.710 39.855 38.000 0.241 0.000 1.251 48 I HN 0.042 nan 8.210 nan 0.000 0.424 49 Y N 1.427 121.806 120.300 0.132 0.000 2.562 49 Y HA 0.589 5.138 4.550 -0.002 0.000 0.343 49 Y C 0.741 176.752 175.900 0.184 0.000 1.025 49 Y CA -1.564 56.577 58.100 0.069 0.000 1.082 49 Y CB 1.280 39.743 38.460 0.005 0.000 1.264 49 Y HN 0.588 nan 8.280 nan 0.000 0.478 50 S N 0.660 116.481 115.700 0.201 0.000 3.521 50 S HA -0.118 4.351 4.470 -0.003 0.000 0.362 50 S C 0.988 175.735 174.600 0.246 0.000 1.044 50 S CA 1.539 59.849 58.200 0.184 0.000 1.091 50 S CB -1.908 61.378 63.200 0.144 0.000 0.908 50 S HN 2.207 nan 8.310 nan 0.000 0.473 51 A N -1.166 121.762 122.820 0.181 0.000 2.624 51 A HA -0.321 3.997 4.320 -0.003 0.000 0.235 51 A C 1.619 179.342 177.584 0.231 0.000 0.588 51 A CA 2.230 54.423 52.037 0.261 0.000 1.172 51 A CB -2.247 16.975 19.000 0.370 0.000 1.370 51 A HN 2.051 nan 8.150 nan 0.000 0.695 52 S N -2.171 113.591 115.700 0.103 0.000 2.787 52 S HA 0.610 5.079 4.470 -0.003 0.000 0.255 52 S C -0.049 174.352 174.600 -0.332 0.000 1.051 52 S CA 0.153 58.283 58.200 -0.118 0.000 1.124 52 S CB -0.004 63.056 63.200 -0.233 0.000 1.104 52 S HN 0.712 nan 8.310 nan 0.000 0.623 53 F N 2.438 122.220 119.950 -0.280 0.000 2.405 53 F HA 0.583 5.108 4.527 -0.003 0.000 0.355 53 F C 0.010 175.605 175.800 -0.342 0.000 1.121 53 F CA -1.281 56.446 58.000 -0.454 0.000 1.112 53 F CB 1.027 39.418 39.000 -1.014 0.000 1.126 53 F HN 0.082 nan 8.300 nan 0.000 0.481 54 L N 5.609 126.857 121.223 0.041 0.000 2.360 54 L HA 0.177 4.515 4.340 -0.003 0.000 0.276 54 L C -0.606 176.459 176.870 0.324 0.000 1.121 54 L CA -0.258 54.673 54.840 0.151 0.000 0.845 54 L CB -0.238 41.888 42.059 0.112 0.000 1.143 54 L HN 0.497 nan 8.230 nan 0.000 0.452 55 Y N 4.128 124.580 120.300 0.254 0.000 2.397 55 Y HA 0.277 4.826 4.550 -0.003 0.000 0.335 55 Y C 0.679 176.674 175.900 0.157 0.000 1.213 55 Y CA -0.401 57.870 58.100 0.284 0.000 1.391 55 Y CB 0.702 39.281 38.460 0.199 0.000 1.293 55 Y HN 0.809 nan 8.280 nan 0.000 0.557 56 S N 2.889 118.269 115.700 -0.533 0.000 2.560 56 S HA 0.386 4.854 4.470 -0.003 0.000 0.284 56 S C 1.101 175.469 174.600 -0.387 0.000 1.327 56 S CA 0.026 57.987 58.200 -0.398 0.000 1.055 56 S CB 0.512 63.489 63.200 -0.371 0.000 0.868 56 S HN 1.758 nan 8.310 nan 0.000 0.506 57 G N 1.031 109.738 108.800 -0.155 0.000 2.199 57 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.254 57 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.254 57 G C 0.061 174.958 174.900 -0.005 0.000 0.982 57 G CA -0.019 45.036 45.100 -0.076 0.000 0.632 57 G HN 1.176 nan 8.290 nan 0.000 0.529 58 V N 2.484 122.409 119.914 0.019 0.000 2.583 58 V HA 0.448 4.566 4.120 -0.003 0.000 0.287 58 V C -1.197 174.982 176.094 0.141 0.000 1.051 58 V CA -1.258 61.085 62.300 0.072 0.000 1.010 58 V CB 1.197 33.065 31.823 0.074 0.000 0.988 58 V HN 0.169 nan 8.190 nan 0.000 0.478 59 P HA 0.136 nan 4.420 nan 0.000 0.269 59 P C 0.819 178.261 177.300 0.237 0.000 1.209 59 P CA 0.081 63.325 63.100 0.240 0.000 0.776 59 P CB 0.534 32.414 31.700 0.300 0.000 0.876 60 S N 1.505 117.270 115.700 0.108 0.000 2.440 60 S HA -0.190 4.278 4.470 -0.003 0.000 0.238 60 S C 1.628 176.233 174.600 0.009 0.000 1.010 60 S CA 1.174 59.408 58.200 0.056 0.000 0.972 60 S CB -0.494 62.717 63.200 0.018 0.000 0.774 60 S HN 0.555 nan 8.310 nan 0.000 0.501 61 R N -0.001 120.464 120.500 -0.059 0.000 2.189 61 R HA 0.016 4.355 4.340 -0.003 0.000 0.223 61 R C -0.234 175.866 176.300 -0.333 0.000 1.092 61 R CA 0.639 56.602 56.100 -0.228 0.000 0.989 61 R CB -0.520 29.573 30.300 -0.344 0.000 0.876 61 R HN 0.241 nan 8.270 nan 0.000 0.457 62 F N 2.147 122.073 119.950 -0.039 0.000 2.427 62 F HA 0.274 4.800 4.527 -0.002 0.000 0.352 62 F C 0.602 176.360 175.800 -0.070 0.000 1.100 62 F CA -0.157 57.807 58.000 -0.060 0.000 1.191 62 F CB 1.460 40.454 39.000 -0.011 0.000 1.128 62 F HN 0.110 nan 8.300 nan 0.000 0.533 63 S N 1.388 117.111 115.700 0.038 0.000 2.579 63 S HA 0.930 5.399 4.470 -0.003 0.000 0.272 63 S C -0.782 173.773 174.600 -0.076 0.000 1.141 63 S CA -0.743 57.445 58.200 -0.019 0.000 0.843 63 S CB 1.784 64.951 63.200 -0.056 0.000 1.122 63 S HN 0.969 nan 8.310 nan 0.000 0.468 64 G N 0.203 108.972 108.800 -0.053 0.000 2.620 64 G HA2 0.752 4.710 3.960 -0.003 0.000 0.301 64 G HA3 0.752 4.710 3.960 -0.003 0.000 0.301 64 G C -0.846 174.067 174.900 0.021 0.000 1.347 64 G CA -0.347 44.739 45.100 -0.023 0.000 0.971 64 G HN 1.668 nan 8.290 nan 0.000 0.488 65 S N -0.699 115.054 115.700 0.089 0.000 2.607 65 S HA 0.969 5.437 4.470 -0.003 0.000 0.273 65 S C -0.111 174.594 174.600 0.174 0.000 1.148 65 S CA 0.063 58.313 58.200 0.084 0.000 0.833 65 S CB 1.819 65.022 63.200 0.005 0.000 1.130 65 S HN 2.678 nan 8.310 nan 0.000 0.470 66 G N 0.103 108.954 108.800 0.084 0.000 2.357 66 G HA2 0.473 4.432 3.960 -0.003 0.000 0.643 66 G HA3 0.473 4.432 3.960 -0.003 0.000 0.643 66 G C -0.632 174.192 174.900 -0.127 0.000 1.358 66 G CA 0.094 45.130 45.100 -0.106 0.000 0.986 66 G HN 2.362 nan 8.290 nan 0.000 0.620 67 S N -1.256 114.160 115.700 -0.473 0.000 2.611 67 S HA 0.947 5.416 4.470 -0.003 0.000 0.268 67 S C 1.149 175.526 174.600 -0.373 0.000 1.156 67 S CA 0.733 58.800 58.200 -0.220 0.000 0.817 67 S CB 1.254 64.451 63.200 -0.006 0.000 1.122 67 S HN 3.050 nan 8.310 nan 0.000 0.466 68 G N 1.283 110.070 108.800 -0.022 0.000 3.879 68 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.318 68 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.318 68 G C 0.774 175.706 174.900 0.053 0.000 1.344 68 G CA 1.143 46.248 45.100 0.010 0.000 1.024 68 G HN 1.697 nan 8.290 nan 0.000 0.681 69 T N 0.160 114.642 114.554 -0.119 0.000 2.986 69 T HA 0.364 4.713 4.350 -0.003 0.000 0.264 69 T C -0.556 174.102 174.700 -0.069 0.000 0.964 69 T CA 0.805 62.911 62.100 0.011 0.000 0.895 69 T CB 0.486 69.364 68.868 0.017 0.000 1.163 69 T HN 0.534 nan 8.240 nan 0.000 0.517 70 D N 0.626 120.767 120.400 -0.430 0.000 2.620 70 D HA 0.508 5.147 4.640 -0.003 0.000 0.252 70 D C -1.512 174.457 176.300 -0.551 0.000 1.207 70 D CA -0.455 53.379 54.000 -0.277 0.000 0.884 70 D CB 0.701 41.404 40.800 -0.162 0.000 1.262 70 D HN 0.017 nan 8.370 nan 0.000 0.552 71 F N 0.892 120.937 119.950 0.159 0.000 2.576 71 F HA 0.534 5.059 4.527 -0.002 0.000 0.313 71 F C 0.499 176.504 175.800 0.343 0.000 1.078 71 F CA -0.740 57.412 58.000 0.254 0.000 0.921 71 F CB 2.452 41.629 39.000 0.294 0.000 1.232 71 F HN 0.094 nan 8.300 nan 0.000 0.459 72 T N 0.579 115.388 114.554 0.425 0.000 2.893 72 T HA 0.734 5.083 4.350 -0.003 0.000 0.293 72 T C -1.564 173.006 174.700 -0.216 0.000 1.027 72 T CA -0.757 61.419 62.100 0.127 0.000 0.988 72 T CB 1.862 70.738 68.868 0.015 0.000 1.043 72 T HN 0.566 nan 8.240 nan 0.000 0.461 73 L N 2.083 122.870 121.223 -0.726 0.000 2.322 73 L HA 0.766 5.104 4.340 -0.003 0.000 0.281 73 L C -0.610 175.966 176.870 -0.489 0.000 1.014 73 L CA 0.058 54.343 54.840 -0.926 0.000 0.815 73 L CB 2.024 43.087 42.059 -1.661 0.000 1.247 73 L HN 0.957 nan 8.230 nan 0.000 0.421 74 T N 6.203 120.563 114.554 -0.323 0.000 2.824 74 T HA 0.607 4.956 4.350 -0.003 0.000 0.282 74 T C -0.356 174.190 174.700 -0.258 0.000 0.993 74 T CA -0.175 61.778 62.100 -0.246 0.000 0.967 74 T CB 1.073 69.836 68.868 -0.176 0.000 0.960 74 T HN 0.425 nan 8.240 nan 0.000 0.441 75 I N 2.845 123.232 120.570 -0.305 0.000 2.355 75 I HA 0.217 4.386 4.170 -0.003 0.000 0.288 75 I C 1.484 177.426 176.117 -0.292 0.000 0.999 75 I CA -0.564 60.484 61.300 -0.419 0.000 1.163 75 I CB 1.788 39.494 38.000 -0.489 0.000 1.316 75 I HN 0.765 nan 8.210 nan 0.000 0.454 76 S N 2.806 118.347 115.700 -0.265 0.000 2.414 76 S HA -0.016 4.453 4.470 -0.003 0.000 0.227 76 S C 0.925 175.433 174.600 -0.153 0.000 1.022 76 S CA 0.215 58.309 58.200 -0.176 0.000 0.958 76 S CB 0.165 63.279 63.200 -0.143 0.000 0.797 76 S HN 0.555 nan 8.310 nan 0.000 0.493 77 S N 0.857 116.451 115.700 -0.178 0.000 2.652 77 S HA 0.518 4.986 4.470 -0.003 0.000 0.252 77 S C -0.903 173.607 174.600 -0.150 0.000 1.219 77 S CA -0.827 57.292 58.200 -0.135 0.000 1.151 77 S CB 0.445 63.583 63.200 -0.103 0.000 1.080 77 S HN 0.446 nan 8.310 nan 0.000 0.481 78 L N 5.033 126.179 121.223 -0.129 0.000 2.453 78 L HA 0.402 4.741 4.340 -0.003 0.000 0.272 78 L C -0.046 176.789 176.870 -0.058 0.000 1.182 78 L CA 1.001 55.778 54.840 -0.106 0.000 0.858 78 L CB 0.572 42.588 42.059 -0.072 0.000 1.120 78 L HN 0.592 nan 8.230 nan 0.000 0.474 79 Q N 5.441 125.223 119.800 -0.031 0.000 2.297 79 Q HA 0.403 4.741 4.340 -0.003 0.000 0.269 79 Q C -1.919 174.111 176.000 0.050 0.000 1.051 79 Q CA -1.968 53.837 55.803 0.003 0.000 0.869 79 Q CB 0.879 29.622 28.738 0.008 0.000 1.346 79 Q HN 0.386 nan 8.270 nan 0.000 0.457 80 P HA -0.201 nan 4.420 nan 0.000 0.219 80 P C 0.843 178.260 177.300 0.195 0.000 1.146 80 P CA 1.427 64.589 63.100 0.103 0.000 0.808 80 P CB 0.260 31.996 31.700 0.060 0.000 0.779 81 E N -0.874 119.394 120.200 0.112 0.000 2.502 81 E HA -0.096 4.253 4.350 -0.003 0.000 0.194 81 E C 0.379 176.954 176.600 -0.043 0.000 1.062 81 E CA 0.554 56.976 56.400 0.037 0.000 0.867 81 E CB -0.558 29.157 29.700 0.025 0.000 0.888 81 E HN 0.200 nan 8.360 nan 0.000 0.510 82 D N 1.305 121.758 120.400 0.089 0.000 2.339 82 D HA 0.044 4.682 4.640 -0.003 0.000 0.217 82 D C 0.244 176.676 176.300 0.220 0.000 1.050 82 D CA -0.098 54.011 54.000 0.181 0.000 0.856 82 D CB -0.263 40.657 40.800 0.200 0.000 0.922 82 D HN 0.311 nan 8.370 nan 0.000 0.518 83 F N 1.218 121.259 119.950 0.151 0.000 2.538 83 F HA 0.470 4.996 4.527 -0.003 0.000 0.371 83 F C 0.130 175.996 175.800 0.109 0.000 1.087 83 F CA -1.035 57.050 58.000 0.141 0.000 1.250 83 F CB 0.509 39.554 39.000 0.075 0.000 1.110 83 F HN -0.074 nan 8.300 nan 0.000 0.570 84 A N 2.533 125.461 122.820 0.180 0.000 2.452 84 A HA 0.595 4.914 4.320 -0.003 0.000 0.294 84 A C -0.937 176.636 177.584 -0.018 0.000 1.010 84 A CA -0.940 51.055 52.037 -0.070 0.000 0.613 84 A CB 0.386 19.136 19.000 -0.417 0.000 1.363 84 A HN 0.789 nan 8.150 nan 0.000 0.463 85 T N 1.143 115.625 114.554 -0.120 0.000 2.795 85 T HA 0.625 4.974 4.350 -0.003 0.000 0.282 85 T C -1.249 173.265 174.700 -0.311 0.000 0.980 85 T CA 0.371 62.393 62.100 -0.131 0.000 1.012 85 T CB 0.215 69.008 68.868 -0.125 0.000 0.936 85 T HN 0.353 nan 8.240 nan 0.000 0.457 86 Y N 1.620 121.842 120.300 -0.130 0.000 2.409 86 Y HA 0.566 5.115 4.550 -0.002 0.000 0.339 86 Y C -0.548 175.324 175.900 -0.047 0.000 1.033 86 Y CA -0.973 57.160 58.100 0.056 0.000 1.094 86 Y CB 1.286 39.845 38.460 0.165 0.000 1.210 86 Y HN 0.578 nan 8.280 nan 0.000 0.456 87 Y N 1.267 121.853 120.300 0.478 0.000 2.442 87 Y HA 0.499 5.047 4.550 -0.002 0.000 0.344 87 Y C -0.145 175.948 175.900 0.322 0.000 0.976 87 Y CA -1.457 56.859 58.100 0.360 0.000 1.040 87 Y CB 1.432 40.021 38.460 0.214 0.000 1.228 87 Y HN 0.764 nan 8.280 nan 0.000 0.451 88 c N 1.721 120.362 118.600 0.068 0.000 2.398 88 c HA 0.791 5.359 4.570 -0.003 0.000 0.364 88 c C -0.455 173.592 174.090 -0.072 0.000 1.219 88 c CA -0.585 55.414 56.329 -0.550 0.000 2.312 88 c CB 1.061 42.881 42.510 -1.150 0.000 2.428 88 c HN 0.903 nan 8.230 nan 0.000 0.564 89 Q N 1.442 121.132 119.800 -0.184 0.000 2.289 89 Q HA 0.443 4.782 4.340 -0.003 0.000 0.270 89 Q C -1.265 174.550 176.000 -0.310 0.000 1.038 89 Q CA -0.137 55.518 55.803 -0.247 0.000 0.812 89 Q CB 2.057 30.558 28.738 -0.395 0.000 1.300 89 Q HN 0.941 nan 8.270 nan 0.000 0.427 90 Q N 0.799 120.418 119.800 -0.302 0.000 2.235 90 Q HA 0.481 4.820 4.340 -0.003 0.000 0.250 90 Q C -0.503 175.365 176.000 -0.219 0.000 0.909 90 Q CA -0.209 55.436 55.803 -0.263 0.000 0.910 90 Q CB 1.674 30.289 28.738 -0.206 0.000 1.223 90 Q HN 0.490 nan 8.270 nan 0.000 0.432 91 S N 1.507 117.106 115.700 -0.169 0.000 2.941 91 S HA 0.257 4.725 4.470 -0.003 0.000 0.251 91 S C 0.830 175.379 174.600 -0.086 0.000 1.029 91 S CA -0.626 57.496 58.200 -0.131 0.000 1.062 91 S CB 0.176 63.305 63.200 -0.119 0.000 0.977 91 S HN 0.731 nan 8.310 nan 0.000 0.552 92 R N 1.209 121.664 120.500 -0.075 0.000 2.075 92 R HA 0.201 4.539 4.340 -0.003 0.000 0.232 92 R C 0.133 176.412 176.300 -0.035 0.000 1.126 92 R CA 1.212 57.288 56.100 -0.040 0.000 0.963 92 R CB -0.020 30.270 30.300 -0.017 0.000 0.858 92 R HN 0.524 nan 8.270 nan 0.000 0.435 93 I N -0.755 119.789 120.570 -0.044 0.000 2.740 93 I HA 0.175 4.343 4.170 -0.003 0.000 0.303 93 I C -0.094 175.990 176.117 -0.054 0.000 1.044 93 I CA -0.894 60.383 61.300 -0.039 0.000 1.064 93 I CB 2.017 40.001 38.000 -0.027 0.000 1.249 93 I HN -0.169 nan 8.210 nan 0.000 0.433 94 T N 3.979 118.505 114.554 -0.047 0.000 2.889 94 T HA 0.418 4.767 4.350 -0.003 0.000 0.291 94 T C -2.365 172.309 174.700 -0.043 0.000 0.995 94 T CA -1.132 60.937 62.100 -0.053 0.000 1.092 94 T CB 0.677 69.517 68.868 -0.046 0.000 0.954 94 T HN 0.336 nan 8.240 nan 0.000 0.506 95 P HA 0.367 nan 4.420 nan 0.000 0.279 95 P C -2.641 174.604 177.300 -0.093 0.000 1.239 95 P CA -1.646 61.416 63.100 -0.063 0.000 0.789 95 P CB 0.004 31.675 31.700 -0.049 0.000 0.933 96 P HA 0.109 nan 4.420 nan 0.000 0.271 96 P C -0.558 176.597 177.300 -0.241 0.000 1.218 96 P CA 0.138 63.116 63.100 -0.202 0.000 0.780 96 P CB 0.658 32.204 31.700 -0.256 0.000 0.901 97 T N 2.101 116.496 114.554 -0.265 0.000 2.879 97 T HA 0.545 4.894 4.350 -0.003 0.000 0.290 97 T C -0.976 173.582 174.700 -0.237 0.000 0.993 97 T CA -0.585 61.399 62.100 -0.192 0.000 0.975 97 T CB -0.035 68.787 68.868 -0.077 0.000 0.981 97 T HN -0.001 nan 8.240 nan 0.000 0.439 98 F N 2.706 122.623 119.950 -0.054 0.000 2.389 98 F HA 0.588 5.114 4.527 -0.003 0.000 0.337 98 F C 1.551 177.367 175.800 0.026 0.000 1.112 98 F CA 0.038 58.020 58.000 -0.031 0.000 1.192 98 F CB 0.876 39.840 39.000 -0.061 0.000 1.185 98 F HN 0.759 nan 8.300 nan 0.000 0.552 99 G N 1.140 110.117 108.800 0.296 0.000 2.667 99 G HA2 0.210 4.169 3.960 -0.003 0.000 0.250 99 G HA3 0.210 4.169 3.960 -0.003 0.000 0.250 99 G C 0.451 175.529 174.900 0.297 0.000 1.212 99 G CA -0.460 44.775 45.100 0.225 0.000 0.874 99 G HN 0.815 nan 8.290 nan 0.000 0.561 100 Q N -0.482 119.439 119.800 0.202 0.000 2.291 100 Q HA 0.303 4.642 4.340 -0.003 0.000 0.205 100 Q C 1.112 177.211 176.000 0.165 0.000 0.970 100 Q CA 0.612 56.523 55.803 0.180 0.000 0.876 100 Q CB -0.137 28.672 28.738 0.117 0.000 0.935 100 Q HN 1.468 nan 8.270 nan 0.000 0.455 101 G N -0.570 108.258 108.800 0.047 0.000 2.697 101 G HA2 -0.071 3.888 3.960 -0.003 0.000 0.686 101 G HA3 -0.071 3.888 3.960 -0.003 0.000 0.686 101 G C -0.819 174.003 174.900 -0.130 0.000 1.179 101 G CA -0.426 44.444 45.100 -0.383 0.000 0.765 101 G HN 0.088 nan 8.290 nan 0.000 0.649 102 T N 3.066 117.560 114.554 -0.100 0.000 2.847 102 T HA 0.449 4.797 4.350 -0.003 0.000 0.291 102 T C 0.165 174.920 174.700 0.092 0.000 0.998 102 T CA -0.692 61.439 62.100 0.052 0.000 0.967 102 T CB 1.403 70.348 68.868 0.129 0.000 0.954 102 T HN 0.523 nan 8.240 nan 0.000 0.441 103 K N 3.401 123.852 120.400 0.084 0.000 2.338 103 K HA 0.313 4.631 4.320 -0.003 0.000 0.290 103 K C -0.546 176.157 176.600 0.172 0.000 1.069 103 K CA -0.186 56.177 56.287 0.128 0.000 0.941 103 K CB 0.710 33.273 32.500 0.104 0.000 1.023 103 K HN 0.354 nan 8.250 nan 0.000 0.477 104 V N 4.325 124.391 119.914 0.253 0.000 2.370 104 V HA 0.187 4.305 4.120 -0.003 0.000 0.279 104 V C 0.806 177.058 176.094 0.262 0.000 1.029 104 V CA -0.311 62.132 62.300 0.239 0.000 0.870 104 V CB 1.369 33.361 31.823 0.283 0.000 0.984 104 V HN 0.760 nan 8.190 nan 0.000 0.451 105 E N 4.054 124.377 120.200 0.206 0.000 3.055 105 E HA 0.585 4.934 4.350 -0.003 0.000 0.224 105 E C -0.701 175.998 176.600 0.164 0.000 0.662 105 E CA -0.869 55.658 56.400 0.210 0.000 1.557 105 E CB 1.564 31.396 29.700 0.221 0.000 1.888 105 E HN 0.506 nan 8.360 nan 0.000 0.399 106 K N -0.024 120.357 120.400 -0.031 0.000 2.561 106 K HA 0.294 4.612 4.320 -0.003 0.000 0.254 106 K C -1.531 174.914 176.600 -0.258 0.000 0.942 106 K CA -0.506 55.731 56.287 -0.084 0.000 0.818 106 K CB 1.498 34.032 32.500 0.058 0.000 1.306 106 K HN 0.441 nan 8.250 nan 0.000 0.435 107 R N 0.128 120.299 120.500 -0.549 0.000 2.885 107 R HA 0.501 4.840 4.340 -0.003 0.000 0.260 107 R C -0.821 175.342 176.300 -0.228 0.000 1.107 107 R CA -0.889 54.980 56.100 -0.385 0.000 0.978 107 R CB 0.598 30.636 30.300 -0.437 0.000 1.227 107 R HN 0.337 nan 8.270 nan 0.000 0.473 108 T N 0.144 114.640 114.554 -0.096 0.000 2.932 108 T HA 0.181 4.529 4.350 -0.003 0.000 0.312 108 T C 0.178 174.951 174.700 0.121 0.000 1.071 108 T CA -0.412 61.700 62.100 0.020 0.000 1.128 108 T CB 0.344 69.221 68.868 0.015 0.000 0.984 108 T HN 0.337 nan 8.240 nan 0.000 0.549 109 V N 3.529 123.550 119.914 0.179 0.000 2.763 109 V HA 0.459 4.578 4.120 -0.003 0.000 0.306 109 V C 0.701 176.933 176.094 0.230 0.000 1.059 109 V CA 0.283 62.734 62.300 0.252 0.000 1.138 109 V CB 0.430 32.344 31.823 0.152 0.000 0.940 109 V HN 1.086 nan 8.190 nan 0.000 0.489 110 A N 4.121 127.135 122.820 0.323 0.000 2.408 110 A HA 0.813 5.131 4.320 -0.003 0.000 0.295 110 A C -0.167 177.610 177.584 0.321 0.000 1.040 110 A CA -0.166 52.031 52.037 0.267 0.000 0.707 110 A CB 1.305 20.441 19.000 0.227 0.000 1.235 110 A HN 1.357 nan 8.150 nan 0.000 0.418 111 A N 3.994 126.942 122.820 0.214 0.000 2.388 111 A HA 0.714 5.033 4.320 -0.003 0.000 0.257 111 A C -2.254 175.353 177.584 0.037 0.000 1.095 111 A CA -1.201 50.923 52.037 0.145 0.000 0.791 111 A CB -0.301 18.753 19.000 0.091 0.000 1.029 111 A HN 0.585 nan 8.150 nan 0.000 0.489 112 P HA 0.220 nan 4.420 nan 0.000 0.279 112 P C -0.554 176.677 177.300 -0.115 0.000 1.239 112 P CA -0.207 62.819 63.100 -0.125 0.000 0.789 112 P CB 1.024 32.417 31.700 -0.512 0.000 0.933 113 S N 1.078 116.747 115.700 -0.053 0.000 2.523 113 S HA 0.306 4.775 4.470 -0.003 0.000 0.275 113 S C 0.261 174.641 174.600 -0.367 0.000 1.281 113 S CA -0.532 57.547 58.200 -0.203 0.000 1.050 113 S CB 0.370 63.529 63.200 -0.068 0.000 0.937 113 S HN 0.210 nan 8.310 nan 0.000 0.492 114 V N 4.345 123.908 119.914 -0.584 0.000 2.483 114 V HA 0.624 4.743 4.120 -0.003 0.000 0.295 114 V C -0.839 174.778 176.094 -0.795 0.000 1.035 114 V CA -0.586 61.421 62.300 -0.487 0.000 0.896 114 V CB 0.780 32.415 31.823 -0.315 0.000 0.986 114 V HN 0.773 nan 8.190 nan 0.000 0.447 115 F N 3.914 123.806 119.950 -0.096 0.000 2.578 115 F HA 0.660 5.186 4.527 -0.002 0.000 0.311 115 F C -0.328 175.297 175.800 -0.292 0.000 1.094 115 F CA -0.546 57.320 58.000 -0.224 0.000 0.923 115 F CB 1.943 40.781 39.000 -0.270 0.000 1.230 115 F HN 0.312 nan 8.300 nan 0.000 0.450 116 I N 2.523 122.972 120.570 -0.201 0.000 2.569 116 I HA 0.611 4.779 4.170 -0.003 0.000 0.296 116 I C -1.715 174.178 176.117 -0.373 0.000 1.028 116 I CA -0.734 60.509 61.300 -0.095 0.000 1.082 116 I CB 1.477 39.582 38.000 0.174 0.000 1.264 116 I HN 0.459 nan 8.210 nan 0.000 0.429 117 F N 7.184 127.235 119.950 0.168 0.000 2.518 117 F HA 0.555 5.081 4.527 -0.002 0.000 0.323 117 F C -2.262 173.465 175.800 -0.122 0.000 1.129 117 F CA -2.176 55.826 58.000 0.003 0.000 0.920 117 F CB 1.267 40.277 39.000 0.016 0.000 1.160 117 F HN 0.247 nan 8.300 nan 0.000 0.440 118 P HA 0.260 nan 4.420 nan 0.000 0.276 118 P C -2.613 174.565 177.300 -0.203 0.000 1.261 118 P CA -1.570 61.225 63.100 -0.509 0.000 0.800 118 P CB -0.075 31.091 31.700 -0.889 0.000 1.066 119 P HA 0.054 nan 4.420 nan 0.000 0.271 119 P C -0.130 177.063 177.300 -0.178 0.000 1.216 119 P CA 0.037 62.985 63.100 -0.253 0.000 0.776 119 P CB 0.274 31.682 31.700 -0.486 0.000 0.881 120 S N 1.103 116.723 115.700 -0.133 0.000 2.593 120 S HA 0.082 4.550 4.470 -0.003 0.000 0.269 120 S C 0.754 175.309 174.600 -0.075 0.000 1.334 120 S CA -0.202 57.945 58.200 -0.088 0.000 1.015 120 S CB 0.358 63.512 63.200 -0.076 0.000 0.912 120 S HN 0.292 nan 8.310 nan 0.000 0.541 121 D N 0.887 121.262 120.400 -0.043 0.000 2.144 121 D HA -0.060 4.578 4.640 -0.003 0.000 0.199 121 D C 1.859 178.141 176.300 -0.030 0.000 0.984 121 D CA 1.545 55.531 54.000 -0.023 0.000 0.834 121 D CB -0.191 40.604 40.800 -0.008 0.000 0.955 121 D HN 0.788 nan 8.370 nan 0.000 0.465 122 E N 0.210 120.388 120.200 -0.037 0.000 2.085 122 E HA -0.248 4.101 4.350 -0.003 0.000 0.194 122 E C 2.002 178.576 176.600 -0.043 0.000 0.994 122 E CA 0.850 57.229 56.400 -0.036 0.000 0.801 122 E CB -0.081 29.596 29.700 -0.038 0.000 0.743 122 E HN 0.348 nan 8.360 nan 0.000 0.453 123 Q N 0.271 120.034 119.800 -0.061 0.000 2.123 123 Q HA -0.150 4.188 4.340 -0.003 0.000 0.199 123 Q C 2.016 177.975 176.000 -0.068 0.000 0.966 123 Q CA 0.655 56.415 55.803 -0.072 0.000 0.845 123 Q CB 0.158 28.836 28.738 -0.100 0.000 0.907 123 Q HN 0.166 nan 8.270 nan 0.000 0.439 124 L N 0.927 122.110 121.223 -0.068 0.000 2.191 124 L HA -0.156 4.182 4.340 -0.003 0.000 0.212 124 L C 1.996 178.857 176.870 -0.014 0.000 1.103 124 L CA 1.641 56.456 54.840 -0.041 0.000 0.769 124 L CB -0.306 41.743 42.059 -0.017 0.000 0.908 124 L HN 0.087 nan 8.230 nan 0.000 0.438 125 K N -1.187 119.203 120.400 -0.016 0.000 2.097 125 K HA -0.064 4.255 4.320 -0.003 0.000 0.205 125 K C 2.124 178.717 176.600 -0.012 0.000 1.050 125 K CA 1.406 57.688 56.287 -0.009 0.000 0.938 125 K CB -0.213 32.281 32.500 -0.010 0.000 0.718 125 K HN 0.174 nan 8.250 nan 0.000 0.442 126 S N -0.419 115.269 115.700 -0.020 0.000 2.423 126 S HA -0.036 4.433 4.470 -0.003 0.000 0.231 126 S C 1.346 175.936 174.600 -0.017 0.000 1.014 126 S CA 1.122 59.310 58.200 -0.020 0.000 0.965 126 S CB 0.098 63.281 63.200 -0.028 0.000 0.785 126 S HN 0.630 nan 8.310 nan 0.000 0.495 127 G N 0.550 109.340 108.800 -0.017 0.000 2.148 127 G HA2 -0.139 3.820 3.960 -0.003 0.000 0.157 127 G HA3 -0.139 3.820 3.960 -0.003 0.000 0.157 127 G C 0.061 174.952 174.900 -0.014 0.000 1.012 127 G CA 0.080 45.175 45.100 -0.008 0.000 0.677 127 G HN 0.660 nan 8.290 nan 0.000 0.506 128 T N -1.112 113.420 114.554 -0.037 0.000 2.883 128 T HA 0.850 5.199 4.350 -0.003 0.000 0.301 128 T C -0.886 173.747 174.700 -0.111 0.000 1.158 128 T CA 0.667 62.735 62.100 -0.054 0.000 1.007 128 T CB 1.724 70.561 68.868 -0.051 0.000 1.186 128 T HN 1.768 nan 8.240 nan 0.000 0.499 129 A N 2.338 125.069 122.820 -0.148 0.000 2.357 129 A HA 0.718 5.036 4.320 -0.003 0.000 0.295 129 A C -0.467 176.960 177.584 -0.262 0.000 1.121 129 A CA -0.595 51.262 52.037 -0.300 0.000 0.742 129 A CB 1.359 20.074 19.000 -0.476 0.000 1.181 129 A HN 0.697 nan 8.150 nan 0.000 0.454 130 S N 1.166 116.713 115.700 -0.254 0.000 2.498 130 S HA 0.581 5.049 4.470 -0.003 0.000 0.317 130 S C -0.297 174.190 174.600 -0.190 0.000 1.090 130 S CA -0.465 57.618 58.200 -0.195 0.000 1.089 130 S CB 1.380 64.503 63.200 -0.129 0.000 0.997 130 S HN 0.619 nan 8.310 nan 0.000 0.470 131 V N 3.717 123.510 119.914 -0.202 0.000 2.483 131 V HA 0.590 4.708 4.120 -0.003 0.000 0.295 131 V C -0.283 175.829 176.094 0.031 0.000 1.035 131 V CA -0.672 61.577 62.300 -0.085 0.000 0.896 131 V CB 1.657 33.398 31.823 -0.137 0.000 0.986 131 V HN 0.630 nan 8.190 nan 0.000 0.447 132 V N 3.343 123.438 119.914 0.302 0.000 2.540 132 V HA 0.443 4.562 4.120 -0.003 0.000 0.302 132 V C -0.411 176.069 176.094 0.642 0.000 1.035 132 V CA -0.479 62.082 62.300 0.435 0.000 0.873 132 V CB 1.878 33.884 31.823 0.305 0.000 0.992 132 V HN 1.037 nan 8.190 nan 0.000 0.428 133 c N 6.742 125.703 118.600 0.603 0.000 2.345 133 c HA 0.798 5.367 4.570 -0.003 0.000 0.323 133 c C -0.652 173.622 174.090 0.308 0.000 1.276 133 c CA -0.597 55.952 56.329 0.367 0.000 1.543 133 c CB 0.552 43.103 42.510 0.069 0.000 2.211 133 c HN 0.835 nan 8.230 nan 0.000 0.493 134 L N 6.846 128.261 121.223 0.320 0.000 2.305 134 L HA 0.746 5.084 4.340 -0.003 0.000 0.284 134 L C -1.188 175.831 176.870 0.247 0.000 1.013 134 L CA -0.121 54.929 54.840 0.350 0.000 0.819 134 L CB 1.262 43.638 42.059 0.529 0.000 1.227 134 L HN 0.585 nan 8.230 nan 0.000 0.417 135 L N 5.283 126.617 121.223 0.185 0.000 2.280 135 L HA 0.520 4.859 4.340 -0.003 0.000 0.287 135 L C -0.325 176.749 176.870 0.340 0.000 1.023 135 L CA -0.056 54.842 54.840 0.098 0.000 0.819 135 L CB 1.062 43.016 42.059 -0.176 0.000 1.212 135 L HN 0.604 nan 8.230 nan 0.000 0.420 136 N N 3.222 122.121 118.700 0.332 0.000 2.392 136 N HA 0.382 5.120 4.740 -0.003 0.000 0.283 136 N C -0.931 174.777 175.510 0.329 0.000 1.003 136 N CA -0.340 52.923 53.050 0.355 0.000 0.892 136 N CB 0.812 39.539 38.487 0.399 0.000 1.193 136 N HN 0.408 nan 8.380 nan 0.000 0.487 137 N N 1.975 120.818 118.700 0.238 0.000 2.610 137 N HA -0.217 4.521 4.740 -0.003 0.000 0.271 137 N C -1.419 174.211 175.510 0.200 0.000 1.146 137 N CA 0.965 54.092 53.050 0.127 0.000 0.711 137 N CB -1.446 37.105 38.487 0.108 0.000 0.883 137 N HN 0.503 nan 8.380 nan 0.000 0.548 138 F N -1.035 118.968 119.950 0.089 0.000 2.629 138 F HA 0.828 5.353 4.527 -0.003 0.000 0.316 138 F C -0.902 175.071 175.800 0.287 0.000 1.081 138 F CA -1.349 56.703 58.000 0.087 0.000 0.954 138 F CB 1.510 40.409 39.000 -0.169 0.000 1.337 138 F HN 0.054 nan 8.300 nan 0.000 0.474 139 Y N 2.338 122.872 120.300 0.390 0.000 2.482 139 Y HA 0.576 5.124 4.550 -0.003 0.000 0.334 139 Y C -2.942 173.222 175.900 0.441 0.000 1.091 139 Y CA -2.186 56.131 58.100 0.361 0.000 1.027 139 Y CB 2.607 41.173 38.460 0.177 0.000 1.306 139 Y HN 0.540 nan 8.280 nan 0.000 0.446 140 P HA 0.174 nan 4.420 nan 0.000 0.277 140 P C 0.091 177.275 177.300 -0.193 0.000 1.276 140 P CA -0.057 62.477 63.100 -0.943 0.000 0.788 140 P CB 1.100 32.422 31.700 -0.630 0.000 1.114 141 R N -0.256 119.995 120.500 -0.415 0.000 2.115 141 R HA -0.100 4.238 4.340 -0.003 0.000 0.230 141 R C 0.174 176.467 176.300 -0.012 0.000 1.111 141 R CA 1.085 56.897 56.100 -0.481 0.000 0.976 141 R CB -0.366 29.397 30.300 -0.895 0.000 0.870 141 R HN 0.446 nan 8.270 nan 0.000 0.445 142 E N 0.317 120.491 120.200 -0.043 0.000 2.417 142 E HA 0.202 4.550 4.350 -0.003 0.000 0.261 142 E C -1.096 175.565 176.600 0.102 0.000 1.000 142 E CA 0.668 57.065 56.400 -0.004 0.000 0.919 142 E CB 1.370 31.032 29.700 -0.064 0.000 0.955 142 E HN 0.402 nan 8.360 nan 0.000 0.455 143 A N 3.736 126.589 122.820 0.055 0.000 2.540 143 A HA 0.504 4.822 4.320 -0.003 0.000 0.297 143 A C -1.252 176.308 177.584 -0.041 0.000 1.056 143 A CA -1.057 50.988 52.037 0.012 0.000 0.700 143 A CB 1.331 20.238 19.000 -0.154 0.000 1.280 143 A HN 0.290 nan 8.150 nan 0.000 0.398 144 K N 1.779 122.142 120.400 -0.061 0.000 2.293 144 K HA 0.561 4.879 4.320 -0.003 0.000 0.267 144 K C -1.024 175.510 176.600 -0.110 0.000 1.010 144 K CA -0.412 55.835 56.287 -0.067 0.000 0.875 144 K CB 1.801 34.267 32.500 -0.057 0.000 1.106 144 K HN 0.420 nan 8.250 nan 0.000 0.450 145 V N 3.691 123.537 119.914 -0.113 0.000 2.448 145 V HA 0.337 4.455 4.120 -0.003 0.000 0.295 145 V C -0.301 175.680 176.094 -0.189 0.000 1.025 145 V CA -0.796 61.389 62.300 -0.192 0.000 0.859 145 V CB 1.668 33.374 31.823 -0.195 0.000 0.988 145 V HN 0.632 nan 8.190 nan 0.000 0.431 146 Q N 2.964 122.603 119.800 -0.269 0.000 2.375 146 Q HA 0.486 4.825 4.340 -0.003 0.000 0.271 146 Q C -1.747 174.082 176.000 -0.285 0.000 1.074 146 Q CA -0.570 55.128 55.803 -0.174 0.000 0.808 146 Q CB 3.034 31.720 28.738 -0.088 0.000 1.327 146 Q HN 0.715 nan 8.270 nan 0.000 0.441 147 W N 1.794 123.094 121.300 -0.000 0.000 2.429 147 W HA 0.442 5.100 4.660 -0.002 0.000 0.314 147 W C -0.131 176.372 176.519 -0.027 0.000 1.062 147 W CA -0.506 56.842 57.345 0.005 0.000 1.211 147 W CB 1.331 30.811 29.460 0.033 0.000 1.305 147 W HN 0.158 nan 8.180 nan 0.000 0.476 148 K N 2.688 123.198 120.400 0.183 0.000 2.323 148 K HA 0.565 4.883 4.320 -0.003 0.000 0.259 148 K C -1.218 175.369 176.600 -0.023 0.000 0.947 148 K CA -0.917 55.397 56.287 0.045 0.000 0.819 148 K CB 2.217 34.706 32.500 -0.018 0.000 1.109 148 K HN 0.176 nan 8.250 nan 0.000 0.429 149 V N 3.776 123.608 119.914 -0.137 0.000 2.326 149 V HA 0.088 4.207 4.120 -0.003 0.000 0.281 149 V C -0.573 175.305 176.094 -0.361 0.000 1.015 149 V CA -0.642 61.432 62.300 -0.376 0.000 0.823 149 V CB 1.022 32.578 31.823 -0.445 0.000 1.009 149 V HN 0.864 nan 8.190 nan 0.000 0.436 150 D N 3.784 123.988 120.400 -0.325 0.000 2.723 150 D HA -0.209 4.430 4.640 -0.003 0.000 0.236 150 D C 0.771 177.000 176.300 -0.119 0.000 1.138 150 D CA 1.374 55.266 54.000 -0.180 0.000 0.676 150 D CB -1.243 39.502 40.800 -0.091 0.000 1.069 150 D HN 0.949 nan 8.370 nan 0.000 0.430 151 N N -2.021 116.610 118.700 -0.115 0.000 2.747 151 N HA -0.243 4.495 4.740 -0.003 0.000 0.249 151 N C -0.861 174.612 175.510 -0.063 0.000 1.107 151 N CA 1.313 54.318 53.050 -0.075 0.000 0.707 151 N CB -0.727 37.724 38.487 -0.059 0.000 1.054 151 N HN 0.636 nan 8.380 nan 0.000 0.555 152 A N 0.220 122.994 122.820 -0.077 0.000 2.319 152 A HA 0.672 4.991 4.320 -0.003 0.000 0.310 152 A C -0.070 177.489 177.584 -0.042 0.000 1.152 152 A CA -0.601 51.401 52.037 -0.059 0.000 0.783 152 A CB 0.813 19.770 19.000 -0.072 0.000 1.184 152 A HN 0.205 nan 8.150 nan 0.000 0.474 153 L N 1.772 122.985 121.223 -0.016 0.000 2.483 153 L HA 0.134 4.472 4.340 -0.003 0.000 0.275 153 L C 0.500 177.382 176.870 0.020 0.000 1.220 153 L CA 0.803 55.651 54.840 0.013 0.000 0.833 153 L CB 0.386 42.453 42.059 0.013 0.000 1.102 153 L HN 0.599 nan 8.230 nan 0.000 0.490 154 Q N 1.650 121.487 119.800 0.062 0.000 2.307 154 Q HA 0.342 4.680 4.340 -0.003 0.000 0.262 154 Q C 0.423 176.460 176.000 0.061 0.000 0.961 154 Q CA -0.325 55.512 55.803 0.056 0.000 0.882 154 Q CB 1.816 30.605 28.738 0.086 0.000 1.264 154 Q HN 0.747 nan 8.270 nan 0.000 0.446 155 S N 1.634 117.355 115.700 0.036 0.000 2.374 155 S HA 0.016 4.484 4.470 -0.003 0.000 0.207 155 S C 0.999 175.624 174.600 0.041 0.000 1.042 155 S CA 1.120 59.340 58.200 0.034 0.000 1.034 155 S CB -0.077 63.136 63.200 0.021 0.000 1.018 155 S HN 0.798 nan 8.310 nan 0.000 0.419 156 G N 1.967 110.785 108.800 0.031 0.000 4.956 156 G HA2 0.382 4.340 3.960 -0.003 0.000 0.290 156 G HA3 0.382 4.340 3.960 -0.003 0.000 0.290 156 G C -0.207 174.705 174.900 0.019 0.000 1.352 156 G CA -0.589 44.529 45.100 0.030 0.000 0.983 156 G HN 0.632 nan 8.290 nan 0.000 0.581 157 N N -0.673 118.034 118.700 0.013 0.000 2.433 157 N HA 0.220 4.959 4.740 -0.003 0.000 0.270 157 N C -0.122 175.359 175.510 -0.050 0.000 1.354 157 N CA -0.470 52.569 53.050 -0.019 0.000 0.889 157 N CB 1.000 39.468 38.487 -0.031 0.000 1.285 157 N HN 0.157 nan 8.380 nan 0.000 0.503 158 S N -0.255 115.446 115.700 0.002 0.000 2.546 158 S HA 0.343 4.811 4.470 -0.003 0.000 0.272 158 S C -1.323 173.325 174.600 0.079 0.000 1.140 158 S CA -0.785 57.428 58.200 0.022 0.000 0.920 158 S CB 2.159 65.421 63.200 0.104 0.000 1.083 158 S HN 0.219 nan 8.310 nan 0.000 0.476 159 Q N 1.456 121.302 119.800 0.078 0.000 2.342 159 Q HA 0.549 4.887 4.340 -0.003 0.000 0.267 159 Q C -0.885 175.185 176.000 0.116 0.000 1.038 159 Q CA -0.771 55.081 55.803 0.081 0.000 0.832 159 Q CB 2.433 31.201 28.738 0.050 0.000 1.323 159 Q HN 0.735 nan 8.270 nan 0.000 0.448 160 E N 0.580 120.843 120.200 0.106 0.000 2.235 160 E HA 0.596 4.944 4.350 -0.003 0.000 0.265 160 E C -1.145 175.511 176.600 0.093 0.000 0.940 160 E CA -0.583 55.886 56.400 0.116 0.000 0.819 160 E CB 2.243 32.008 29.700 0.107 0.000 1.206 160 E HN 0.328 nan 8.360 nan 0.000 0.409 161 S N 0.766 116.527 115.700 0.102 0.000 2.540 161 S HA 0.510 4.979 4.470 -0.003 0.000 0.275 161 S C -1.503 173.159 174.600 0.104 0.000 1.123 161 S CA -0.633 57.620 58.200 0.088 0.000 0.907 161 S CB 1.280 64.526 63.200 0.078 0.000 1.081 161 S HN 0.230 nan 8.310 nan 0.000 0.476 162 V N 3.536 123.505 119.914 0.091 0.000 2.656 162 V HA 0.580 4.699 4.120 -0.003 0.000 0.307 162 V C 0.667 176.823 176.094 0.102 0.000 1.051 162 V CA -0.842 61.520 62.300 0.104 0.000 0.893 162 V CB 1.676 33.540 31.823 0.067 0.000 0.999 162 V HN 1.015 nan 8.190 nan 0.000 0.426 163 T N 0.822 115.443 114.554 0.110 0.000 2.766 163 T HA 0.349 4.697 4.350 -0.003 0.000 0.295 163 T C 0.017 174.784 174.700 0.111 0.000 1.024 163 T CA -0.643 61.510 62.100 0.088 0.000 1.018 163 T CB 0.724 69.624 68.868 0.052 0.000 1.002 163 T HN 0.606 nan 8.240 nan 0.000 0.532 164 E N 0.837 121.074 120.200 0.062 0.000 2.390 164 E HA 0.093 4.442 4.350 -0.003 0.000 0.261 164 E C 0.267 176.720 176.600 -0.245 0.000 1.076 164 E CA -0.285 56.123 56.400 0.013 0.000 0.905 164 E CB 0.476 30.241 29.700 0.108 0.000 0.984 164 E HN 0.758 nan 8.360 nan 0.000 0.427 165 Q N 1.223 120.660 119.800 -0.606 0.000 2.304 165 Q HA -0.112 4.226 4.340 -0.003 0.000 0.301 165 Q C -0.585 174.891 176.000 -0.874 0.000 1.063 165 Q CA 0.385 55.532 55.803 -1.093 0.000 0.947 165 Q CB 0.445 28.414 28.738 -1.281 0.000 1.201 165 Q HN 0.291 nan 8.270 nan 0.000 0.389 166 D N 0.583 120.647 120.400 -0.560 0.000 2.345 166 D HA 0.027 4.665 4.640 -0.003 0.000 0.247 166 D C 0.711 176.947 176.300 -0.107 0.000 1.108 166 D CA 0.478 54.330 54.000 -0.246 0.000 0.894 166 D CB 1.024 41.720 40.800 -0.174 0.000 1.203 166 D HN 0.595 nan 8.370 nan 0.000 0.430 167 S N 3.306 119.059 115.700 0.089 0.000 2.383 167 S HA -0.190 4.278 4.470 -0.003 0.000 0.227 167 S C 1.614 176.278 174.600 0.107 0.000 1.026 167 S CA 0.722 59.056 58.200 0.222 0.000 0.981 167 S CB -0.254 63.052 63.200 0.176 0.000 0.818 167 S HN 0.635 nan 8.310 nan 0.000 0.472 168 K N 2.013 122.436 120.400 0.038 0.000 2.202 168 K HA 0.035 4.354 4.320 -0.003 0.000 0.201 168 K C 0.617 177.208 176.600 -0.015 0.000 1.051 168 K CA 1.446 57.742 56.287 0.015 0.000 0.977 168 K CB -0.408 32.098 32.500 0.010 0.000 0.792 168 K HN 0.596 nan 8.250 nan 0.000 0.469 169 D N -0.761 119.611 120.400 -0.047 0.000 2.500 169 D HA 0.129 4.767 4.640 -0.003 0.000 0.217 169 D C -0.388 175.829 176.300 -0.138 0.000 1.159 169 D CA -0.130 53.826 54.000 -0.073 0.000 0.828 169 D CB 0.832 41.601 40.800 -0.051 0.000 1.039 169 D HN 0.039 nan 8.370 nan 0.000 0.512 170 S N -0.713 114.874 115.700 -0.187 0.000 3.476 170 S HA -0.200 4.269 4.470 -0.003 0.000 0.309 170 S C 0.532 174.904 174.600 -0.380 0.000 1.222 170 S CA 1.085 59.100 58.200 -0.308 0.000 0.922 170 S CB -2.694 60.339 63.200 -0.278 0.000 1.023 170 S HN 0.821 nan 8.310 nan 0.000 0.591 171 T N -1.080 113.278 114.554 -0.326 0.000 2.927 171 T HA 0.741 5.089 4.350 -0.003 0.000 0.281 171 T C -0.275 174.105 174.700 -0.535 0.000 0.998 171 T CA -0.626 61.301 62.100 -0.289 0.000 1.019 171 T CB 1.030 69.825 68.868 -0.122 0.000 1.061 171 T HN 0.179 nan 8.240 nan 0.000 0.518 172 Y N -0.392 119.663 120.300 -0.409 0.000 2.528 172 Y HA 0.650 5.198 4.550 -0.003 0.000 0.335 172 Y C 0.633 176.167 175.900 -0.610 0.000 1.093 172 Y CA -0.875 56.898 58.100 -0.546 0.000 1.134 172 Y CB 2.340 40.356 38.460 -0.740 0.000 1.253 172 Y HN 0.756 nan 8.280 nan 0.000 0.478 173 S N 1.762 117.405 115.700 -0.095 0.000 2.599 173 S HA 0.751 5.220 4.470 -0.003 0.000 0.294 173 S C -1.674 173.078 174.600 0.253 0.000 1.094 173 S CA -0.826 57.458 58.200 0.139 0.000 0.931 173 S CB 1.976 65.263 63.200 0.145 0.000 1.093 173 S HN 0.576 nan 8.310 nan 0.000 0.488 174 L N 2.048 123.508 121.223 0.394 0.000 2.455 174 L HA 0.730 5.069 4.340 -0.003 0.000 0.264 174 L C -0.977 176.030 176.870 0.228 0.000 0.968 174 L CA -0.257 54.764 54.840 0.301 0.000 0.827 174 L CB 1.997 44.280 42.059 0.373 0.000 1.317 174 L HN 0.799 nan 8.230 nan 0.000 0.407 175 S N 2.179 117.990 115.700 0.186 0.000 2.482 175 S HA 0.705 5.173 4.470 -0.003 0.000 0.303 175 S C -0.738 173.978 174.600 0.194 0.000 1.091 175 S CA -0.569 57.747 58.200 0.192 0.000 1.057 175 S CB 1.833 65.131 63.200 0.163 0.000 1.031 175 S HN 0.632 nan 8.310 nan 0.000 0.485 176 S N 1.912 117.766 115.700 0.256 0.000 2.473 176 S HA 0.684 5.153 4.470 -0.003 0.000 0.307 176 S C -0.882 173.984 174.600 0.442 0.000 1.094 176 S CA -0.430 57.974 58.200 0.339 0.000 1.070 176 S CB 1.050 64.471 63.200 0.368 0.000 1.019 176 S HN 0.819 nan 8.310 nan 0.000 0.480 177 T N 5.176 119.897 114.554 0.279 0.000 2.815 177 T HA 0.395 4.744 4.350 -0.003 0.000 0.289 177 T C -0.839 173.803 174.700 -0.096 0.000 1.000 177 T CA -0.383 61.782 62.100 0.109 0.000 0.958 177 T CB 0.917 69.817 68.868 0.052 0.000 0.944 177 T HN 0.540 nan 8.240 nan 0.000 0.442 178 L N 4.067 125.024 121.223 -0.444 0.000 2.260 178 L HA 0.578 4.917 4.340 -0.003 0.000 0.289 178 L C 0.200 176.860 176.870 -0.351 0.000 1.057 178 L CA 0.190 54.639 54.840 -0.653 0.000 0.811 178 L CB 1.083 42.296 42.059 -1.410 0.000 1.184 178 L HN 0.566 nan 8.230 nan 0.000 0.429 179 T N 6.327 120.754 114.554 -0.212 0.000 2.771 179 T HA 0.697 5.046 4.350 -0.003 0.000 0.281 179 T C -0.587 174.057 174.700 -0.094 0.000 0.982 179 T CA -0.374 61.644 62.100 -0.137 0.000 0.978 179 T CB 0.185 69.001 68.868 -0.087 0.000 0.930 179 T HN 0.533 nan 8.240 nan 0.000 0.447 180 L N 3.236 124.417 121.223 -0.070 0.000 2.376 180 L HA 0.594 4.933 4.340 -0.003 0.000 0.258 180 L C 0.488 177.363 176.870 0.009 0.000 1.013 180 L CA -1.282 53.559 54.840 0.002 0.000 0.822 180 L CB 2.439 44.549 42.059 0.085 0.000 1.388 180 L HN 0.686 nan 8.230 nan 0.000 0.413 181 S N -0.578 115.149 115.700 0.044 0.000 2.593 181 S HA 0.141 4.610 4.470 -0.003 0.000 0.269 181 S C 0.759 175.408 174.600 0.082 0.000 1.334 181 S CA -0.549 57.677 58.200 0.043 0.000 1.015 181 S CB 1.304 64.531 63.200 0.045 0.000 0.912 181 S HN 0.753 nan 8.310 nan 0.000 0.541 182 K N 0.740 121.179 120.400 0.064 0.000 2.147 182 K HA -0.131 4.188 4.320 -0.003 0.000 0.205 182 K C 2.157 178.840 176.600 0.138 0.000 1.049 182 K CA 1.182 57.531 56.287 0.104 0.000 0.936 182 K CB -0.761 31.776 32.500 0.062 0.000 0.722 182 K HN 0.769 nan 8.250 nan 0.000 0.446 183 A N 1.673 124.551 122.820 0.097 0.000 1.858 183 A HA -0.198 4.121 4.320 -0.003 0.000 0.216 183 A C 1.583 179.229 177.584 0.104 0.000 1.190 183 A CA 2.122 54.207 52.037 0.079 0.000 0.617 183 A CB -0.649 18.383 19.000 0.053 0.000 0.827 183 A HN 0.364 nan 8.150 nan 0.000 0.443 184 D N -2.041 118.447 120.400 0.146 0.000 2.178 184 D HA -0.128 4.510 4.640 -0.003 0.000 0.201 184 D C 1.617 178.126 176.300 0.348 0.000 0.980 184 D CA 1.370 55.503 54.000 0.222 0.000 0.842 184 D CB -0.328 40.607 40.800 0.225 0.000 0.948 184 D HN 0.617 nan 8.370 nan 0.000 0.472 185 Y N 1.263 121.677 120.300 0.189 0.000 2.220 185 Y HA -0.038 4.511 4.550 -0.002 0.000 0.291 185 Y C 1.630 177.672 175.900 0.237 0.000 1.129 185 Y CA 1.281 59.521 58.100 0.234 0.000 1.161 185 Y CB 0.075 38.577 38.460 0.071 0.000 0.997 185 Y HN -0.104 nan 8.280 nan 0.000 0.522 186 E N -0.246 120.001 120.200 0.078 0.000 2.502 186 E HA -0.021 4.327 4.350 -0.003 0.000 0.194 186 E C 1.119 177.680 176.600 -0.065 0.000 1.062 186 E CA 0.233 56.615 56.400 -0.031 0.000 0.867 186 E CB 0.113 29.842 29.700 0.048 0.000 0.888 186 E HN 0.366 nan 8.360 nan 0.000 0.510 187 K N -0.226 120.115 120.400 -0.099 0.000 2.397 187 K HA 0.158 4.476 4.320 -0.003 0.000 0.202 187 K C -0.460 175.817 176.600 -0.539 0.000 1.022 187 K CA 0.114 56.236 56.287 -0.274 0.000 1.141 187 K CB 0.479 32.796 32.500 -0.304 0.000 0.857 187 K HN 0.145 nan 8.250 nan 0.000 0.514 188 H N -1.346 117.691 119.070 -0.056 0.000 2.949 188 H HA 0.237 4.791 4.556 -0.003 0.000 0.356 188 H C 0.424 175.650 175.328 -0.170 0.000 1.212 188 H CA -0.790 55.171 56.048 -0.145 0.000 1.136 188 H CB 2.361 31.983 29.762 -0.233 0.000 1.869 188 H HN -0.217 nan 8.280 nan 0.000 0.556 189 K N 0.259 120.582 120.400 -0.127 0.000 2.378 189 K HA 0.296 4.614 4.320 -0.003 0.000 0.222 189 K C -0.566 175.916 176.600 -0.196 0.000 1.178 189 K CA 0.249 56.477 56.287 -0.099 0.000 0.827 189 K CB 0.737 33.195 32.500 -0.069 0.000 1.412 189 K HN 0.260 nan 8.250 nan 0.000 0.443 190 V N 3.350 123.072 119.914 -0.318 0.000 2.334 190 V HA 0.250 4.369 4.120 -0.003 0.000 0.267 190 V C -1.189 174.609 176.094 -0.493 0.000 1.040 190 V CA -0.535 61.588 62.300 -0.294 0.000 0.866 190 V CB 0.169 31.886 31.823 -0.176 0.000 1.019 190 V HN 0.182 nan 8.190 nan 0.000 0.468 191 Y N 3.237 123.292 120.300 -0.407 0.000 2.335 191 Y HA 0.725 5.274 4.550 -0.002 0.000 0.339 191 Y C 0.451 176.216 175.900 -0.224 0.000 0.987 191 Y CA -0.424 57.475 58.100 -0.335 0.000 1.140 191 Y CB 1.668 39.803 38.460 -0.543 0.000 1.173 191 Y HN 0.694 nan 8.280 nan 0.000 0.486 192 A N 1.998 124.886 122.820 0.114 0.000 2.435 192 A HA 0.661 4.979 4.320 -0.003 0.000 0.304 192 A C -1.480 176.097 177.584 -0.011 0.000 1.064 192 A CA -0.740 51.326 52.037 0.048 0.000 0.727 192 A CB 1.182 20.163 19.000 -0.031 0.000 1.284 192 A HN 0.839 nan 8.150 nan 0.000 0.415 193 c N 2.004 120.486 118.600 -0.197 0.000 2.293 193 c HA 0.659 5.227 4.570 -0.003 0.000 0.323 193 c C -0.155 173.731 174.090 -0.341 0.000 1.240 193 c CA -0.330 55.674 56.329 -0.542 0.000 1.497 193 c CB -0.575 41.520 42.510 -0.691 0.000 2.171 193 c HN 0.894 nan 8.230 nan 0.000 0.465 194 E N 4.408 124.419 120.200 -0.315 0.000 2.156 194 E HA 0.594 4.943 4.350 -0.003 0.000 0.279 194 E C -1.189 175.277 176.600 -0.223 0.000 0.965 194 E CA -0.323 55.948 56.400 -0.214 0.000 0.789 194 E CB 1.366 30.975 29.700 -0.151 0.000 1.098 194 E HN 0.631 nan 8.360 nan 0.000 0.397 195 V N 3.938 123.736 119.914 -0.194 0.000 2.459 195 V HA 0.354 4.473 4.120 -0.003 0.000 0.295 195 V C -0.187 175.827 176.094 -0.135 0.000 1.029 195 V CA -0.683 61.502 62.300 -0.192 0.000 0.874 195 V CB 1.895 33.580 31.823 -0.230 0.000 0.985 195 V HN 0.724 nan 8.190 nan 0.000 0.438 196 T N 3.871 118.360 114.554 -0.109 0.000 2.797 196 T HA 0.699 5.047 4.350 -0.003 0.000 0.279 196 T C -0.927 173.770 174.700 -0.005 0.000 0.991 196 T CA -0.429 61.634 62.100 -0.061 0.000 0.979 196 T CB 1.159 69.991 68.868 -0.062 0.000 0.943 196 T HN 0.859 nan 8.240 nan 0.000 0.444 197 H N 0.339 119.336 119.070 -0.122 0.000 3.064 197 H HA 0.288 4.843 4.556 -0.003 0.000 0.352 197 H C 0.591 175.880 175.328 -0.065 0.000 1.260 197 H CA -0.580 55.399 56.048 -0.115 0.000 1.160 197 H CB 1.842 31.506 29.762 -0.165 0.000 1.879 197 H HN 0.554 nan 8.280 nan 0.000 0.544 198 Q N 1.981 121.405 119.800 -0.626 0.000 2.167 198 Q HA -0.041 4.297 4.340 -0.003 0.000 0.202 198 Q C 1.417 177.329 176.000 -0.147 0.000 0.970 198 Q CA 1.690 57.291 55.803 -0.337 0.000 0.855 198 Q CB -0.186 28.340 28.738 -0.353 0.000 0.911 198 Q HN 0.884 nan 8.270 nan 0.000 0.438 199 G N 0.153 108.929 108.800 -0.039 0.000 2.744 199 G HA2 0.051 4.009 3.960 -0.003 0.000 0.211 199 G HA3 0.051 4.009 3.960 -0.003 0.000 0.211 199 G C 0.311 175.272 174.900 0.101 0.000 1.143 199 G CA -0.071 45.111 45.100 0.136 0.000 0.788 199 G HN 0.163 nan 8.290 nan 0.000 0.534 200 L N 1.403 122.671 121.223 0.076 0.000 2.282 200 L HA 0.227 4.566 4.340 -0.003 0.000 0.288 200 L C 1.782 178.651 176.870 -0.001 0.000 1.033 200 L CA -0.503 54.354 54.840 0.028 0.000 0.807 200 L CB 1.947 44.015 42.059 0.016 0.000 1.209 200 L HN 0.173 nan 8.230 nan 0.000 0.423 201 S N 0.832 116.529 115.700 -0.006 0.000 2.399 201 S HA -0.053 4.415 4.470 -0.003 0.000 0.231 201 S C 0.734 175.322 174.600 -0.021 0.000 1.022 201 S CA 0.629 58.821 58.200 -0.013 0.000 0.983 201 S CB -0.133 63.061 63.200 -0.011 0.000 0.803 201 S HN 0.724 nan 8.310 nan 0.000 0.480 202 S N 0.207 115.893 115.700 -0.025 0.000 2.579 202 S HA 0.703 5.172 4.470 -0.003 0.000 0.272 202 S C -3.511 171.065 174.600 -0.040 0.000 1.141 202 S CA -1.690 56.491 58.200 -0.032 0.000 0.843 202 S CB 0.866 64.047 63.200 -0.030 0.000 1.122 202 S HN 0.058 nan 8.310 nan 0.000 0.468 203 P HA 0.273 nan 4.420 nan 0.000 0.265 203 P C -0.961 176.296 177.300 -0.073 0.000 1.193 203 P CA -0.357 62.705 63.100 -0.063 0.000 0.765 203 P CB 0.341 32.000 31.700 -0.067 0.000 0.823 204 V N 3.955 123.814 119.914 -0.093 0.000 2.465 204 V HA 0.275 4.394 4.120 -0.003 0.000 0.279 204 V C 0.343 176.364 176.094 -0.121 0.000 1.045 204 V CA 0.064 62.301 62.300 -0.106 0.000 0.938 204 V CB 1.250 32.996 31.823 -0.127 0.000 0.986 204 V HN 0.560 nan 8.190 nan 0.000 0.467 205 T N 5.584 120.075 114.554 -0.105 0.000 2.792 205 T HA 0.504 4.853 4.350 -0.003 0.000 0.280 205 T C -0.448 174.196 174.700 -0.094 0.000 0.990 205 T CA -0.855 61.182 62.100 -0.105 0.000 0.960 205 T CB 1.289 70.109 68.868 -0.081 0.000 0.939 205 T HN 0.408 nan 8.240 nan 0.000 0.439 206 K N 2.484 122.824 120.400 -0.099 0.000 2.345 206 K HA 0.721 5.039 4.320 -0.003 0.000 0.255 206 K C -0.503 176.099 176.600 0.002 0.000 0.934 206 K CA -0.613 55.640 56.287 -0.057 0.000 0.801 206 K CB 2.208 34.656 32.500 -0.086 0.000 1.137 206 K HN 0.867 nan 8.250 nan 0.000 0.424 207 S N 1.438 117.174 115.700 0.059 0.000 2.638 207 S HA 0.823 5.291 4.470 -0.003 0.000 0.274 207 S C -0.869 173.863 174.600 0.221 0.000 1.157 207 S CA -0.904 57.354 58.200 0.096 0.000 0.826 207 S CB 1.376 64.580 63.200 0.007 0.000 1.139 207 S HN 0.495 nan 8.310 nan 0.000 0.474 208 F N -0.882 119.153 119.950 0.141 0.000 2.662 208 F HA 0.772 5.297 4.527 -0.003 0.000 0.312 208 F C -1.486 174.420 175.800 0.177 0.000 1.113 208 F CA -1.115 56.966 58.000 0.136 0.000 0.951 208 F CB 1.042 40.124 39.000 0.137 0.000 1.344 208 F HN 0.676 nan 8.300 nan 0.000 0.462 209 N N 1.351 120.242 118.700 0.319 0.000 2.314 209 N HA 0.405 5.144 4.740 -0.003 0.000 0.294 209 N C -1.000 174.732 175.510 0.371 0.000 1.029 209 N CA -1.121 52.058 53.050 0.215 0.000 0.845 209 N CB 2.325 40.881 38.487 0.115 0.000 1.321 209 N HN 0.590 nan 8.380 nan 0.000 0.481 210 R N 0.000 120.698 120.500 0.331 0.000 2.786 210 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 210 R CA 0.000 56.270 56.100 0.283 0.000 0.921 210 R CB 0.000 30.360 30.300 0.099 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535