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 2vpr_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKLDKEQVID NALILLNEVG IEGLTTRKLA QKIGVEQPTL YWHVKNKRAL DATA SEQUENCE LDALAETILQ KHHHHVLPLP NETWQDFLRN NAKSFRQALL MYRDGGKIHA DATA SEQUENCE GTRPSESQFE TSEQQLQFLC DAGFSLSQAV YALSSIAHFT LGSVLETQEH DATA SEQUENCE QESQKEXXXX XXXAYPPLLT QAVAIMDSDN GDAAFLFVLD VMISGLETVL DATA SEQUENCE KSAK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.606 177.584 0.036 0.000 1.274 2 A CA 0.000 52.058 52.037 0.035 0.000 0.836 2 A CB 0.000 19.025 19.000 0.041 0.000 0.831 3 K N -2.613 117.814 120.400 0.046 0.000 3.179 3 K HA 0.381 4.700 4.320 -0.001 0.000 0.217 3 K C -1.183 175.435 176.600 0.031 0.000 2.086 3 K CA 0.153 56.461 56.287 0.035 0.000 1.488 3 K CB 0.066 32.586 32.500 0.034 0.000 2.388 3 K HN 0.374 nan 8.250 nan 0.000 0.586 4 L N 3.847 125.102 121.223 0.054 0.000 2.325 4 L HA 0.228 4.567 4.340 -0.001 0.000 0.284 4 L C -0.671 176.188 176.870 -0.018 0.000 1.089 4 L CA -0.044 54.792 54.840 -0.007 0.000 0.836 4 L CB 0.720 42.791 42.059 0.020 0.000 1.184 4 L HN 0.314 nan 8.230 nan 0.000 0.444 5 D N 2.290 122.647 120.400 -0.073 0.000 2.268 5 D HA 0.153 4.793 4.640 -0.001 0.000 0.249 5 D C 0.849 177.037 176.300 -0.187 0.000 1.008 5 D CA -0.741 53.238 54.000 -0.036 0.000 0.939 5 D CB 1.258 42.059 40.800 0.002 0.000 1.170 5 D HN 0.405 nan 8.370 nan 0.000 0.468 6 K N 1.078 121.432 120.400 -0.077 0.000 2.097 6 K HA -0.226 4.094 4.320 -0.001 0.000 0.205 6 K C 1.652 178.199 176.600 -0.088 0.000 1.050 6 K CA 1.951 58.178 56.287 -0.101 0.000 0.938 6 K CB -0.369 32.221 32.500 0.151 0.000 0.718 6 K HN 0.600 nan 8.250 nan 0.000 0.442 7 E N 1.473 121.645 120.200 -0.047 0.000 2.150 7 E HA -0.327 4.022 4.350 -0.001 0.000 0.193 7 E C 2.200 178.772 176.600 -0.046 0.000 0.985 7 E CA 1.244 57.622 56.400 -0.036 0.000 0.814 7 E CB -0.305 29.385 29.700 -0.017 0.000 0.752 7 E HN 0.717 nan 8.360 nan 0.000 0.466 8 Q N 1.107 120.869 119.800 -0.064 0.000 2.119 8 Q HA -0.117 4.222 4.340 -0.001 0.000 0.201 8 Q C 2.212 178.169 176.000 -0.071 0.000 0.972 8 Q CA 1.713 57.482 55.803 -0.057 0.000 0.847 8 Q CB -0.256 28.449 28.738 -0.056 0.000 0.903 8 Q HN 0.237 nan 8.270 nan 0.000 0.433 9 V N 1.256 121.096 119.914 -0.125 0.000 2.358 9 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 9 V C 2.360 178.415 176.094 -0.064 0.000 1.047 9 V CA 1.683 63.913 62.300 -0.116 0.000 1.035 9 V CB -0.448 31.259 31.823 -0.194 0.000 0.658 9 V HN 0.386 nan 8.190 nan 0.000 0.452 10 I N -0.034 120.500 120.570 -0.060 0.000 2.252 10 I HA -0.193 3.977 4.170 -0.001 0.000 0.245 10 I C 2.267 178.362 176.117 -0.036 0.000 1.102 10 I CA 1.388 62.662 61.300 -0.044 0.000 1.385 10 I CB -0.457 37.518 38.000 -0.041 0.000 1.064 10 I HN 0.299 nan 8.210 nan 0.000 0.414 11 D N 0.874 121.259 120.400 -0.024 0.000 2.149 11 D HA -0.179 4.460 4.640 -0.001 0.000 0.198 11 D C 1.900 178.205 176.300 0.010 0.000 0.990 11 D CA 1.105 55.105 54.000 0.001 0.000 0.839 11 D CB -0.445 40.361 40.800 0.010 0.000 0.948 11 D HN 0.305 nan 8.370 nan 0.000 0.460 12 N N 0.380 119.078 118.700 -0.004 0.000 2.188 12 N HA -0.085 4.654 4.740 -0.001 0.000 0.184 12 N C 1.720 177.235 175.510 0.009 0.000 1.018 12 N CA 0.984 54.037 53.050 0.005 0.000 0.858 12 N CB 0.009 38.493 38.487 -0.005 0.000 0.989 12 N HN 0.103 nan 8.380 nan 0.000 0.426 13 A N 1.360 124.176 122.820 -0.006 0.000 1.930 13 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 13 A C 2.143 179.723 177.584 -0.007 0.000 1.175 13 A CA 0.791 52.822 52.037 -0.010 0.000 0.627 13 A CB -0.360 18.625 19.000 -0.026 0.000 0.815 13 A HN 0.110 nan 8.150 nan 0.000 0.443 14 L N -0.743 120.469 121.223 -0.018 0.000 2.093 14 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 14 L C 2.389 179.361 176.870 0.169 0.000 1.085 14 L CA 1.446 56.279 54.840 -0.011 0.000 0.755 14 L CB -1.277 40.723 42.059 -0.099 0.000 0.904 14 L HN 0.305 nan 8.230 nan 0.000 0.435 15 I N -0.615 120.027 120.570 0.121 0.000 2.226 15 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 15 I C 2.402 178.566 176.117 0.077 0.000 1.100 15 I CA 0.890 62.253 61.300 0.105 0.000 1.374 15 I CB -0.521 37.517 38.000 0.064 0.000 1.057 15 I HN 0.125 nan 8.210 nan 0.000 0.413 16 L N -0.190 121.065 121.223 0.054 0.000 2.056 16 L HA -0.158 4.182 4.340 -0.001 0.000 0.207 16 L C 2.239 179.136 176.870 0.045 0.000 1.078 16 L CA 1.582 56.445 54.840 0.038 0.000 0.749 16 L CB -0.747 41.326 42.059 0.023 0.000 0.901 16 L HN 0.210 nan 8.230 nan 0.000 0.433 17 L N 0.009 121.268 121.223 0.061 0.000 2.013 17 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 17 L C 2.226 179.146 176.870 0.084 0.000 1.073 17 L CA 1.876 56.757 54.840 0.069 0.000 0.753 17 L CB -1.139 40.967 42.059 0.077 0.000 0.890 17 L HN 0.359 nan 8.230 nan 0.000 0.432 18 N N -0.079 118.692 118.700 0.119 0.000 2.166 18 N HA -0.179 4.561 4.740 -0.001 0.000 0.186 18 N C 1.798 177.321 175.510 0.023 0.000 1.019 18 N CA 1.610 54.694 53.050 0.058 0.000 0.856 18 N CB -0.130 38.372 38.487 0.025 0.000 0.993 18 N HN 0.569 nan 8.380 nan 0.000 0.426 19 E N -0.316 119.901 120.200 0.028 0.000 2.072 19 E HA -0.074 4.275 4.350 -0.001 0.000 0.190 19 E C 1.641 178.247 176.600 0.010 0.000 0.982 19 E CA 1.199 57.607 56.400 0.013 0.000 0.803 19 E CB 0.290 29.998 29.700 0.014 0.000 0.755 19 E HN 0.334 nan 8.360 nan 0.000 0.453 20 V N -3.983 115.940 119.914 0.015 0.000 3.548 20 V HA 0.469 4.588 4.120 -0.001 0.000 0.279 20 V C 0.624 176.724 176.094 0.010 0.000 1.446 20 V CA 0.198 62.504 62.300 0.010 0.000 1.023 20 V CB 0.214 32.042 31.823 0.009 0.000 0.820 20 V HN 0.218 nan 8.190 nan 0.000 0.438 21 G N 0.605 109.415 108.800 0.017 0.000 2.781 21 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.683 21 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.683 21 G C 0.236 175.145 174.900 0.015 0.000 1.390 21 G CA 0.010 45.120 45.100 0.016 0.000 0.850 21 G HN 0.740 nan 8.290 nan 0.000 0.557 22 I N 0.466 121.045 120.570 0.015 0.000 2.335 22 I HA -0.155 4.014 4.170 -0.001 0.000 0.251 22 I C 2.562 178.684 176.117 0.008 0.000 1.129 22 I CA 2.427 63.734 61.300 0.012 0.000 1.402 22 I CB -0.163 37.844 38.000 0.012 0.000 1.069 22 I HN 0.720 nan 8.210 nan 0.000 0.424 23 E N 0.450 120.655 120.200 0.007 0.000 2.028 23 E HA -0.139 4.211 4.350 -0.001 0.000 0.190 23 E C 2.146 178.749 176.600 0.005 0.000 0.984 23 E CA 1.403 57.806 56.400 0.005 0.000 0.800 23 E CB -0.735 28.967 29.700 0.004 0.000 0.758 23 E HN 0.598 nan 8.360 nan 0.000 0.448 24 G N 1.628 110.431 108.800 0.005 0.000 2.650 24 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.214 24 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.214 24 G C 0.705 175.608 174.900 0.006 0.000 1.136 24 G CA -0.319 44.784 45.100 0.005 0.000 0.789 24 G HN 0.078 nan 8.290 nan 0.000 0.536 25 L N 3.266 124.493 121.223 0.007 0.000 2.500 25 L HA 0.402 4.742 4.340 -0.001 0.000 0.272 25 L C 0.576 177.449 176.870 0.005 0.000 1.149 25 L CA 0.098 54.943 54.840 0.007 0.000 0.897 25 L CB 0.157 42.221 42.059 0.008 0.000 1.178 25 L HN 0.136 nan 8.230 nan 0.000 0.473 26 T N -0.341 114.216 114.554 0.006 0.000 2.901 26 T HA 0.275 4.624 4.350 -0.001 0.000 0.293 26 T C 0.892 175.596 174.700 0.007 0.000 1.084 26 T CA -0.110 61.993 62.100 0.005 0.000 1.008 26 T CB 1.353 70.223 68.868 0.004 0.000 1.170 26 T HN 0.389 nan 8.240 nan 0.000 0.509 27 T N 0.079 114.638 114.554 0.008 0.000 2.708 27 T HA -0.103 4.247 4.350 -0.001 0.000 0.266 27 T C 2.046 176.753 174.700 0.012 0.000 1.037 27 T CA 1.725 63.832 62.100 0.013 0.000 1.146 27 T CB -0.423 68.456 68.868 0.017 0.000 0.865 27 T HN 0.654 nan 8.240 nan 0.000 0.435 28 R N 1.122 121.627 120.500 0.008 0.000 2.120 28 R HA 0.040 4.379 4.340 -0.001 0.000 0.234 28 R C 2.124 178.428 176.300 0.007 0.000 1.123 28 R CA 1.689 57.793 56.100 0.006 0.000 0.975 28 R CB -0.226 30.075 30.300 0.001 0.000 0.866 28 R HN 0.300 nan 8.270 nan 0.000 0.446 29 K N -0.334 120.070 120.400 0.007 0.000 2.167 29 K HA 0.030 4.349 4.320 -0.001 0.000 0.203 29 K C 1.929 178.534 176.600 0.009 0.000 1.052 29 K CA 0.877 57.168 56.287 0.007 0.000 0.956 29 K CB -0.138 32.366 32.500 0.007 0.000 0.735 29 K HN 0.158 nan 8.250 nan 0.000 0.451 30 L N 0.578 121.807 121.223 0.009 0.000 2.046 30 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 30 L C 2.271 179.148 176.870 0.012 0.000 1.077 30 L CA 1.450 56.296 54.840 0.009 0.000 0.747 30 L CB -0.385 41.679 42.059 0.009 0.000 0.896 30 L HN 0.210 nan 8.230 nan 0.000 0.432 31 A N -0.604 122.226 122.820 0.016 0.000 1.933 31 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 31 A C 2.188 179.782 177.584 0.017 0.000 1.175 31 A CA 1.771 53.820 52.037 0.021 0.000 0.628 31 A CB -0.618 18.396 19.000 0.023 0.000 0.814 31 A HN 0.676 nan 8.150 nan 0.000 0.444 32 Q N 0.358 120.166 119.800 0.013 0.000 1.975 32 Q HA -0.293 4.047 4.340 -0.001 0.000 0.205 32 Q C 2.160 178.166 176.000 0.010 0.000 0.990 32 Q CA 2.323 58.132 55.803 0.011 0.000 0.845 32 Q CB -0.420 28.323 28.738 0.008 0.000 0.913 32 Q HN 0.654 nan 8.270 nan 0.000 0.420 33 K N 0.119 120.524 120.400 0.010 0.000 2.074 33 K HA -0.141 4.178 4.320 -0.001 0.000 0.209 33 K C 2.150 178.755 176.600 0.008 0.000 1.048 33 K CA 1.674 57.966 56.287 0.009 0.000 0.926 33 K CB -0.233 32.272 32.500 0.009 0.000 0.713 33 K HN 0.401 nan 8.250 nan 0.000 0.444 34 I N 0.083 120.658 120.570 0.008 0.000 2.546 34 I HA -0.085 4.084 4.170 -0.001 0.000 0.255 34 I C 0.987 177.111 176.117 0.011 0.000 1.163 34 I CA 1.190 62.493 61.300 0.006 0.000 1.457 34 I CB -0.213 37.788 38.000 0.003 0.000 1.092 34 I HN 0.679 nan 8.210 nan 0.000 0.434 35 G N 1.456 110.265 108.800 0.015 0.000 2.203 35 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.231 35 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.231 35 G C -0.278 174.636 174.900 0.024 0.000 1.058 35 G CA 0.220 45.331 45.100 0.017 0.000 0.781 35 G HN 0.246 nan 8.290 nan 0.000 0.496 36 V N -1.083 118.848 119.914 0.029 0.000 3.130 36 V HA 0.789 4.909 4.120 -0.001 0.000 0.310 36 V C 0.016 176.134 176.094 0.040 0.000 1.158 36 V CA -0.840 61.485 62.300 0.041 0.000 1.029 36 V CB 2.107 33.963 31.823 0.056 0.000 1.057 36 V HN 0.399 nan 8.190 nan 0.000 0.436 37 E N 1.604 121.833 120.200 0.048 0.000 2.373 37 E HA 0.228 4.577 4.350 -0.001 0.000 0.263 37 E C 0.871 177.494 176.600 0.038 0.000 1.073 37 E CA 0.177 56.600 56.400 0.038 0.000 0.894 37 E CB 0.968 30.693 29.700 0.041 0.000 1.008 37 E HN 0.596 nan 8.360 nan 0.000 0.420 38 Q N 3.178 122.987 119.800 0.014 0.000 2.029 38 Q HA -0.167 4.172 4.340 -0.001 0.000 0.209 38 Q C -0.879 175.118 176.000 -0.006 0.000 0.999 38 Q CA 2.257 58.062 55.803 0.002 0.000 0.857 38 Q CB -1.269 27.453 28.738 -0.026 0.000 0.926 38 Q HN 0.562 nan 8.270 nan 0.000 0.415 39 P HA -0.057 nan 4.420 nan 0.000 0.237 39 P C 1.093 178.368 177.300 -0.041 0.000 1.178 39 P CA 1.354 64.375 63.100 -0.132 0.000 0.766 39 P CB -0.169 31.443 31.700 -0.147 0.000 0.876 40 T N -1.715 112.906 114.554 0.111 0.000 3.009 40 T HA -0.028 4.322 4.350 -0.001 0.000 0.258 40 T C 1.683 176.555 174.700 0.287 0.000 1.063 40 T CA 0.247 62.513 62.100 0.277 0.000 1.139 40 T CB -0.691 68.323 68.868 0.243 0.000 0.890 40 T HN -0.126 nan 8.240 nan 0.000 0.471 41 L N 0.576 121.908 121.223 0.181 0.000 2.056 41 L HA 0.115 4.455 4.340 -0.001 0.000 0.207 41 L C 2.138 179.090 176.870 0.136 0.000 1.078 41 L CA 1.902 56.858 54.840 0.192 0.000 0.749 41 L CB -1.375 40.746 42.059 0.104 0.000 0.901 41 L HN 0.503 nan 8.230 nan 0.000 0.433 42 Y N -1.151 119.063 120.300 -0.145 0.000 2.271 42 Y HA -0.336 4.214 4.550 -0.001 0.000 0.284 42 Y C 1.701 177.408 175.900 -0.321 0.000 1.189 42 Y CA 2.056 59.970 58.100 -0.310 0.000 1.229 42 Y CB -0.500 37.633 38.460 -0.546 0.000 0.973 42 Y HN 0.320 nan 8.280 nan 0.000 0.537 43 W N -1.285 119.941 121.300 -0.123 0.000 2.584 43 W HA -0.069 4.591 4.660 -0.000 0.000 0.264 43 W C 2.297 178.568 176.519 -0.414 0.000 1.264 43 W CA 0.835 57.983 57.345 -0.328 0.000 1.306 43 W CB -0.116 29.183 29.460 -0.269 0.000 1.110 43 W HN 0.152 nan 8.180 nan 0.000 0.606 44 H N -1.733 117.376 119.070 0.064 0.000 2.418 44 H HA 0.223 4.778 4.556 -0.001 0.000 0.300 44 H C 0.130 175.431 175.328 -0.045 0.000 1.041 44 H CA 0.954 57.015 56.048 0.022 0.000 1.364 44 H CB 0.020 29.804 29.762 0.037 0.000 1.439 44 H HN -0.211 nan 8.280 nan 0.000 0.540 45 V N 2.168 122.105 119.914 0.038 0.000 2.462 45 V HA 0.091 4.210 4.120 -0.001 0.000 0.288 45 V C 0.524 176.553 176.094 -0.109 0.000 1.020 45 V CA -0.436 61.850 62.300 -0.024 0.000 0.857 45 V CB 2.229 34.065 31.823 0.022 0.000 1.013 45 V HN 0.182 nan 8.190 nan 0.000 0.431 46 K N 2.826 123.110 120.400 -0.193 0.000 2.296 46 K HA 0.069 4.388 4.320 -0.001 0.000 0.200 46 K C 0.500 177.092 176.600 -0.014 0.000 1.048 46 K CA 0.966 57.083 56.287 -0.283 0.000 0.966 46 K CB 0.205 32.477 32.500 -0.380 0.000 0.754 46 K HN 0.879 nan 8.250 nan 0.000 0.466 47 N N -1.997 116.695 118.700 -0.013 0.000 3.106 47 N HA 0.041 4.780 4.740 -0.001 0.000 0.253 47 N C -0.087 175.425 175.510 0.004 0.000 1.506 47 N CA -0.853 52.206 53.050 0.015 0.000 0.876 47 N CB 0.724 39.223 38.487 0.020 0.000 1.452 47 N HN -0.321 nan 8.380 nan 0.000 0.542 48 K N -0.449 119.955 120.400 0.006 0.000 2.057 48 K HA -0.067 4.253 4.320 -0.001 0.000 0.207 48 K C 1.808 178.407 176.600 -0.002 0.000 1.049 48 K CA 1.305 57.594 56.287 0.003 0.000 0.931 48 K CB -0.069 32.434 32.500 0.004 0.000 0.714 48 K HN 0.426 nan 8.250 nan 0.000 0.440 49 R N 0.619 121.119 120.500 -0.001 0.000 2.073 49 R HA -0.038 4.301 4.340 -0.001 0.000 0.234 49 R C 1.986 178.280 176.300 -0.009 0.000 1.134 49 R CA 1.839 57.937 56.100 -0.003 0.000 0.952 49 R CB -0.897 29.403 30.300 -0.000 0.000 0.850 49 R HN 0.337 nan 8.270 nan 0.000 0.433 50 A N 0.449 123.262 122.820 -0.012 0.000 1.940 50 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 50 A C 2.033 179.606 177.584 -0.018 0.000 1.176 50 A CA 1.608 53.634 52.037 -0.019 0.000 0.631 50 A CB -0.742 18.239 19.000 -0.032 0.000 0.814 50 A HN 0.373 nan 8.150 nan 0.000 0.446 51 L N -0.161 121.053 121.223 -0.014 0.000 2.005 51 L HA -0.074 4.265 4.340 -0.001 0.000 0.207 51 L C 2.235 179.093 176.870 -0.020 0.000 1.072 51 L CA 1.744 56.576 54.840 -0.013 0.000 0.744 51 L CB -0.670 41.385 42.059 -0.007 0.000 0.895 51 L HN 0.387 nan 8.230 nan 0.000 0.433 52 L N -0.409 120.804 121.223 -0.017 0.000 2.127 52 L HA -0.211 4.129 4.340 -0.001 0.000 0.211 52 L C 2.190 179.043 176.870 -0.028 0.000 1.089 52 L CA 1.284 56.112 54.840 -0.021 0.000 0.757 52 L CB -0.852 41.200 42.059 -0.013 0.000 0.899 52 L HN 0.337 nan 8.230 nan 0.000 0.434 53 D N 0.034 120.418 120.400 -0.026 0.000 2.149 53 D HA -0.087 4.552 4.640 -0.001 0.000 0.201 53 D C 2.252 178.532 176.300 -0.033 0.000 0.972 53 D CA 1.310 55.291 54.000 -0.032 0.000 0.835 53 D CB 0.022 40.807 40.800 -0.025 0.000 0.966 53 D HN 0.266 nan 8.370 nan 0.000 0.476 54 A N 1.282 124.085 122.820 -0.029 0.000 1.865 54 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 54 A C 2.055 179.615 177.584 -0.040 0.000 1.191 54 A CA 1.067 53.086 52.037 -0.029 0.000 0.623 54 A CB -0.676 18.311 19.000 -0.022 0.000 0.826 54 A HN 0.131 nan 8.150 nan 0.000 0.444 55 L N -0.395 120.797 121.223 -0.051 0.000 2.042 55 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 55 L C 3.039 179.871 176.870 -0.065 0.000 1.076 55 L CA 2.053 56.844 54.840 -0.081 0.000 0.749 55 L CB -1.937 40.067 42.059 -0.091 0.000 0.893 55 L HN 0.459 nan 8.230 nan 0.000 0.432 56 A N -0.553 122.244 122.820 -0.037 0.000 1.892 56 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 56 A C 2.397 179.999 177.584 0.030 0.000 1.188 56 A CA 2.009 54.042 52.037 -0.007 0.000 0.631 56 A CB -0.565 18.398 19.000 -0.062 0.000 0.822 56 A HN 0.526 nan 8.150 nan 0.000 0.447 57 E N -1.226 118.977 120.200 0.005 0.000 2.046 57 E HA -0.167 4.182 4.350 -0.001 0.000 0.190 57 E C 2.164 178.783 176.600 0.032 0.000 0.982 57 E CA 1.603 58.019 56.400 0.025 0.000 0.800 57 E CB -0.224 29.472 29.700 -0.007 0.000 0.756 57 E HN 0.598 nan 8.360 nan 0.000 0.449 58 T N -0.010 114.543 114.554 -0.002 0.000 2.904 58 T HA -0.065 4.285 4.350 -0.001 0.000 0.267 58 T C 1.974 176.673 174.700 -0.001 0.000 1.059 58 T CA 0.994 63.088 62.100 -0.010 0.000 1.137 58 T CB -0.276 68.570 68.868 -0.036 0.000 0.879 58 T HN 0.192 nan 8.240 nan 0.000 0.467 59 I N 0.568 121.125 120.570 -0.022 0.000 2.264 59 I HA -0.127 4.042 4.170 -0.001 0.000 0.248 59 I C 2.378 178.568 176.117 0.121 0.000 1.111 59 I CA 1.248 62.561 61.300 0.022 0.000 1.382 59 I CB -0.220 37.747 38.000 -0.055 0.000 1.060 59 I HN 0.319 nan 8.210 nan 0.000 0.418 60 L N -0.414 120.882 121.223 0.121 0.000 2.095 60 L HA -0.165 4.174 4.340 -0.001 0.000 0.204 60 L C 2.579 179.527 176.870 0.129 0.000 1.080 60 L CA 1.074 56.027 54.840 0.188 0.000 0.759 60 L CB -0.574 41.650 42.059 0.273 0.000 0.914 60 L HN 0.258 nan 8.230 nan 0.000 0.439 61 Q N 0.262 120.113 119.800 0.085 0.000 2.112 61 Q HA -0.261 4.079 4.340 -0.001 0.000 0.206 61 Q C 2.125 178.147 176.000 0.037 0.000 0.987 61 Q CA 1.720 57.557 55.803 0.058 0.000 0.858 61 Q CB -0.050 28.709 28.738 0.036 0.000 0.905 61 Q HN 0.450 nan 8.270 nan 0.000 0.420 62 K N -1.012 119.373 120.400 -0.024 0.000 2.137 62 K HA -0.027 4.292 4.320 -0.001 0.000 0.202 62 K C 1.412 177.720 176.600 -0.487 0.000 1.052 62 K CA 0.815 56.991 56.287 -0.185 0.000 0.961 62 K CB 0.292 32.664 32.500 -0.213 0.000 0.741 62 K HN 0.317 nan 8.250 nan 0.000 0.452 63 H N -2.272 116.709 119.070 -0.148 0.000 3.360 63 H HA 0.065 4.621 4.556 -0.001 0.000 0.262 63 H C -0.216 174.866 175.328 -0.411 0.000 1.149 63 H CA 0.012 55.903 56.048 -0.260 0.000 1.181 63 H CB 0.599 30.355 29.762 -0.011 0.000 1.564 63 H HN 0.049 nan 8.280 nan 0.000 0.565 64 H N 1.644 120.497 119.070 -0.362 0.000 2.746 64 H HA 0.179 4.734 4.556 -0.001 0.000 0.269 64 H C 0.405 175.627 175.328 -0.177 0.000 1.248 64 H CA -0.304 55.653 56.048 -0.152 0.000 1.258 64 H CB -0.096 29.714 29.762 0.081 0.000 1.441 64 H HN 0.162 nan 8.280 nan 0.000 0.508 65 H N 2.459 121.541 119.070 0.021 0.000 2.648 65 H HA 0.019 4.575 4.556 -0.001 0.000 0.265 65 H C 0.565 175.848 175.328 -0.074 0.000 0.961 65 H CA 0.094 56.118 56.048 -0.040 0.000 1.185 65 H CB 0.449 30.229 29.762 0.029 0.000 1.449 65 H HN 0.654 nan 8.280 nan 0.000 0.523 66 H N 2.685 121.713 119.070 -0.071 0.000 2.638 66 H HA 0.107 4.663 4.556 -0.001 0.000 0.232 66 H C 1.213 176.498 175.328 -0.071 0.000 1.756 66 H CA -0.097 55.940 56.048 -0.019 0.000 1.234 66 H CB -0.120 29.674 29.762 0.053 0.000 1.616 66 H HN 0.146 nan 8.280 nan 0.000 0.510 67 V N -0.020 119.798 119.914 -0.160 0.000 3.217 67 V HA 0.111 4.230 4.120 -0.001 0.000 0.264 67 V C 0.242 176.404 176.094 0.114 0.000 1.135 67 V CA 0.412 62.670 62.300 -0.069 0.000 1.142 67 V CB -0.127 31.636 31.823 -0.101 0.000 0.754 67 V HN 0.120 nan 8.190 nan 0.000 0.484 68 L N 0.726 121.951 121.223 0.004 0.000 2.434 68 L HA 0.699 5.038 4.340 -0.001 0.000 0.260 68 L C -2.777 173.868 176.870 -0.375 0.000 0.983 68 L CA -2.210 52.491 54.840 -0.233 0.000 0.820 68 L CB 2.472 44.398 42.059 -0.221 0.000 1.361 68 L HN -0.097 nan 8.230 nan 0.000 0.410 69 P HA 0.145 nan 4.420 nan 0.000 0.268 69 P C -0.750 176.363 177.300 -0.311 0.000 1.204 69 P CA -0.365 62.356 63.100 -0.632 0.000 0.768 69 P CB 0.603 31.485 31.700 -1.364 0.000 0.842 70 L N 7.086 128.240 121.223 -0.114 0.000 2.375 70 L HA 0.273 4.612 4.340 -0.001 0.000 0.271 70 L C -1.073 175.776 176.870 -0.034 0.000 1.107 70 L CA -2.133 52.669 54.840 -0.063 0.000 0.806 70 L CB -0.283 41.794 42.059 0.031 0.000 1.146 70 L HN 0.254 nan 8.230 nan 0.000 0.447 71 P HA -0.206 nan 4.420 nan 0.000 0.219 71 P C 0.673 177.990 177.300 0.029 0.000 1.153 71 P CA 1.549 64.648 63.100 -0.002 0.000 0.865 71 P CB 0.011 31.711 31.700 -0.000 0.000 0.788 72 N N -1.268 117.455 118.700 0.038 0.000 2.383 72 N HA -0.022 4.717 4.740 -0.001 0.000 0.192 72 N C 0.070 175.623 175.510 0.072 0.000 1.141 72 N CA 0.299 53.380 53.050 0.051 0.000 0.851 72 N CB 0.015 38.528 38.487 0.044 0.000 0.976 72 N HN 0.256 nan 8.380 nan 0.000 0.465 73 E N 1.537 121.791 120.200 0.091 0.000 2.197 73 E HA 0.133 4.482 4.350 -0.001 0.000 0.281 73 E C -0.038 176.681 176.600 0.199 0.000 0.995 73 E CA -0.561 55.920 56.400 0.135 0.000 0.808 73 E CB 1.424 31.229 29.700 0.176 0.000 1.093 73 E HN 0.250 nan 8.360 nan 0.000 0.394 74 T N -0.072 114.577 114.554 0.158 0.000 2.860 74 T HA -0.004 4.345 4.350 -0.001 0.000 0.299 74 T C 1.470 176.371 174.700 0.336 0.000 1.045 74 T CA -0.740 61.453 62.100 0.155 0.000 1.071 74 T CB 0.507 69.320 68.868 -0.091 0.000 0.985 74 T HN 0.773 nan 8.240 nan 0.000 0.537 75 W N 1.569 123.162 121.300 0.487 0.000 2.325 75 W HA -0.231 4.428 4.660 -0.001 0.000 0.299 75 W C 1.299 178.081 176.519 0.440 0.000 1.215 75 W CA 1.026 58.738 57.345 0.610 0.000 1.244 75 W CB -1.169 28.424 29.460 0.222 0.000 1.140 75 W HN 0.662 nan 8.180 nan 0.000 0.523 76 Q N 1.308 120.665 119.800 -0.739 0.000 2.014 76 Q HA -0.212 4.127 4.340 -0.001 0.000 0.207 76 Q C 1.947 177.873 176.000 -0.124 0.000 0.993 76 Q CA 2.848 58.284 55.803 -0.611 0.000 0.850 76 Q CB -0.649 27.651 28.738 -0.730 0.000 0.916 76 Q HN 0.200 nan 8.270 nan 0.000 0.417 77 D N -0.436 119.939 120.400 -0.041 0.000 2.104 77 D HA -0.165 4.474 4.640 -0.001 0.000 0.194 77 D C 1.650 178.022 176.300 0.119 0.000 0.994 77 D CA 0.903 54.923 54.000 0.034 0.000 0.830 77 D CB -0.361 40.484 40.800 0.075 0.000 0.959 77 D HN 0.166 nan 8.370 nan 0.000 0.452 78 F N 1.571 121.613 119.950 0.153 0.000 2.069 78 F HA -0.209 4.318 4.527 -0.001 0.000 0.298 78 F C 2.069 177.989 175.800 0.200 0.000 1.113 78 F CA 0.957 59.087 58.000 0.216 0.000 1.214 78 F CB -0.502 38.616 39.000 0.197 0.000 0.978 78 F HN -0.154 nan 8.300 nan 0.000 0.474 79 L N 0.897 122.115 121.223 -0.008 0.000 2.013 79 L HA -0.223 4.116 4.340 -0.001 0.000 0.212 79 L C 2.707 179.488 176.870 -0.148 0.000 1.073 79 L CA 1.990 56.764 54.840 -0.111 0.000 0.753 79 L CB -1.385 40.793 42.059 0.199 0.000 0.890 79 L HN 0.220 nan 8.230 nan 0.000 0.432 80 R N -0.608 119.839 120.500 -0.089 0.000 2.082 80 R HA -0.172 4.167 4.340 -0.001 0.000 0.234 80 R C 2.043 178.266 176.300 -0.128 0.000 1.136 80 R CA 1.806 57.855 56.100 -0.086 0.000 0.935 80 R CB -0.107 30.147 30.300 -0.075 0.000 0.842 80 R HN 0.412 nan 8.270 nan 0.000 0.430 81 N N 0.598 119.147 118.700 -0.252 0.000 2.270 81 N HA -0.171 4.569 4.740 -0.001 0.000 0.181 81 N C 1.364 176.629 175.510 -0.408 0.000 1.016 81 N CA 0.913 53.698 53.050 -0.442 0.000 0.870 81 N CB -0.628 37.357 38.487 -0.836 0.000 0.979 81 N HN 0.403 nan 8.380 nan 0.000 0.431 82 N N 1.146 119.627 118.700 -0.365 0.000 2.069 82 N HA -0.143 4.596 4.740 -0.001 0.000 0.191 82 N C 1.524 177.077 175.510 0.071 0.000 1.031 82 N CA 1.471 54.434 53.050 -0.145 0.000 0.852 82 N CB 0.082 38.173 38.487 -0.661 0.000 1.018 82 N HN 0.158 nan 8.380 nan 0.000 0.423 83 A N 1.357 124.194 122.820 0.028 0.000 1.898 83 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 83 A C 2.187 179.940 177.584 0.282 0.000 1.181 83 A CA 1.076 53.235 52.037 0.204 0.000 0.620 83 A CB -0.367 18.764 19.000 0.217 0.000 0.819 83 A HN 0.319 nan 8.150 nan 0.000 0.442 84 K N -0.279 120.253 120.400 0.220 0.000 2.063 84 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 84 K C 2.452 179.100 176.600 0.080 0.000 1.048 84 K CA 1.564 57.951 56.287 0.166 0.000 0.928 84 K CB -0.271 32.294 32.500 0.109 0.000 0.713 84 K HN 0.474 nan 8.250 nan 0.000 0.442 85 S N 0.546 116.331 115.700 0.142 0.000 2.368 85 S HA -0.154 4.315 4.470 -0.001 0.000 0.224 85 S C 1.804 176.555 174.600 0.252 0.000 1.029 85 S CA 0.829 59.173 58.200 0.241 0.000 0.988 85 S CB -0.312 63.113 63.200 0.375 0.000 0.838 85 S HN 0.320 nan 8.310 nan 0.000 0.462 86 F N 2.713 122.631 119.950 -0.053 0.000 2.134 86 F HA 0.031 4.557 4.527 -0.001 0.000 0.299 86 F C 2.410 178.036 175.800 -0.291 0.000 1.097 86 F CA 1.871 59.610 58.000 -0.435 0.000 1.264 86 F CB -0.540 38.192 39.000 -0.447 0.000 1.001 86 F HN 0.188 nan 8.300 nan 0.000 0.479 87 R N -0.306 120.011 120.500 -0.305 0.000 2.073 87 R HA -0.133 4.206 4.340 -0.001 0.000 0.229 87 R C 2.163 178.234 176.300 -0.382 0.000 1.120 87 R CA 1.284 57.089 56.100 -0.491 0.000 0.967 87 R CB -0.231 29.666 30.300 -0.671 0.000 0.862 87 R HN 0.197 nan 8.270 nan 0.000 0.436 88 Q N 0.082 119.740 119.800 -0.237 0.000 2.224 88 Q HA -0.042 4.298 4.340 -0.001 0.000 0.203 88 Q C 1.895 177.800 176.000 -0.158 0.000 0.970 88 Q CA 1.564 57.267 55.803 -0.167 0.000 0.865 88 Q CB -0.178 28.517 28.738 -0.072 0.000 0.922 88 Q HN 0.454 nan 8.270 nan 0.000 0.445 89 A N 0.354 123.080 122.820 -0.156 0.000 1.929 89 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 89 A C 2.168 179.641 177.584 -0.186 0.000 1.176 89 A CA 0.732 52.706 52.037 -0.106 0.000 0.628 89 A CB -0.505 18.476 19.000 -0.033 0.000 0.816 89 A HN 0.315 nan 8.150 nan 0.000 0.444 90 L N -0.704 120.300 121.223 -0.365 0.000 2.141 90 L HA -0.092 4.248 4.340 -0.001 0.000 0.209 90 L C 2.294 179.035 176.870 -0.216 0.000 1.094 90 L CA 0.721 55.355 54.840 -0.343 0.000 0.763 90 L CB -0.442 41.286 42.059 -0.551 0.000 0.908 90 L HN 0.344 nan 8.230 nan 0.000 0.437 91 L N -1.058 120.025 121.223 -0.233 0.000 2.376 91 L HA -0.176 4.163 4.340 -0.001 0.000 0.219 91 L C 2.497 179.263 176.870 -0.174 0.000 1.133 91 L CA 0.449 55.175 54.840 -0.190 0.000 0.816 91 L CB -0.224 41.715 42.059 -0.201 0.000 0.933 91 L HN 0.312 nan 8.230 nan 0.000 0.449 92 M N -0.766 118.726 119.600 -0.179 0.000 2.159 92 M HA -0.140 4.339 4.480 -0.001 0.000 0.263 92 M C 0.064 176.126 176.300 -0.397 0.000 1.063 92 M CA 1.673 56.802 55.300 -0.286 0.000 1.110 92 M CB -0.073 32.312 32.600 -0.359 0.000 1.374 92 M HN -0.032 nan 8.290 nan 0.000 0.411 93 Y N -0.191 120.015 120.300 -0.157 0.000 2.446 93 Y HA 0.432 4.981 4.550 -0.001 0.000 0.338 93 Y C 0.126 175.974 175.900 -0.086 0.000 1.055 93 Y CA -1.292 56.746 58.100 -0.104 0.000 1.101 93 Y CB 0.751 39.166 38.460 -0.076 0.000 1.221 93 Y HN 0.053 nan 8.280 nan 0.000 0.460 94 R N 2.984 123.500 120.500 0.026 0.000 2.537 94 R HA -0.066 4.274 4.340 -0.001 0.000 0.281 94 R C -0.351 175.974 176.300 0.041 0.000 0.988 94 R CA 0.751 56.859 56.100 0.012 0.000 1.077 94 R CB -0.157 30.145 30.300 0.004 0.000 0.932 94 R HN 0.867 nan 8.270 nan 0.000 0.409 95 D N 2.089 122.496 120.400 0.011 0.000 3.059 95 D HA -0.186 4.454 4.640 -0.001 0.000 0.220 95 D C 0.977 177.286 176.300 0.015 0.000 1.169 95 D CA 1.328 55.335 54.000 0.011 0.000 0.902 95 D CB -1.247 39.563 40.800 0.016 0.000 1.116 95 D HN 0.876 nan 8.370 nan 0.000 0.417 96 G N 0.521 109.330 108.800 0.015 0.000 2.475 96 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.220 96 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.220 96 G C 1.651 176.537 174.900 -0.023 0.000 1.125 96 G CA 1.452 46.556 45.100 0.007 0.000 0.755 96 G HN 0.500 nan 8.290 nan 0.000 0.565 97 G N 0.552 109.325 108.800 -0.045 0.000 2.394 97 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.215 97 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.215 97 G C 1.795 176.711 174.900 0.028 0.000 1.165 97 G CA 0.908 45.983 45.100 -0.042 0.000 0.784 97 G HN 0.488 nan 8.290 nan 0.000 0.535 98 K N -0.028 120.385 120.400 0.022 0.000 2.217 98 K HA 0.117 4.436 4.320 -0.001 0.000 0.202 98 K C 2.272 178.898 176.600 0.042 0.000 1.051 98 K CA 0.278 56.586 56.287 0.034 0.000 0.952 98 K CB -0.050 32.463 32.500 0.021 0.000 0.736 98 K HN 0.198 nan 8.250 nan 0.000 0.453 99 I N 0.622 121.216 120.570 0.040 0.000 2.252 99 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 99 I C 2.335 178.483 176.117 0.052 0.000 1.102 99 I CA 1.725 63.044 61.300 0.032 0.000 1.385 99 I CB -0.866 37.144 38.000 0.016 0.000 1.064 99 I HN 0.267 nan 8.210 nan 0.000 0.414 100 H N 1.119 120.193 119.070 0.006 0.000 2.395 100 H HA 0.166 4.721 4.556 -0.001 0.000 0.299 100 H C 1.306 176.678 175.328 0.073 0.000 1.070 100 H CA 0.781 56.857 56.048 0.047 0.000 1.356 100 H CB 0.096 29.888 29.762 0.050 0.000 1.401 100 H HN 0.298 nan 8.280 nan 0.000 0.524 101 A N -0.224 122.712 122.820 0.193 0.000 2.567 101 A HA 0.341 4.660 4.320 -0.001 0.000 0.240 101 A C 1.665 179.298 177.584 0.081 0.000 1.053 101 A CA 0.745 52.883 52.037 0.168 0.000 0.755 101 A CB -0.998 18.070 19.000 0.113 0.000 0.978 101 A HN 1.007 nan 8.150 nan 0.000 0.507 102 G N 1.766 110.622 108.800 0.093 0.000 2.179 102 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.260 102 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.260 102 G C 0.616 175.526 174.900 0.017 0.000 0.977 102 G CA 1.212 46.345 45.100 0.054 0.000 0.641 102 G HN 2.057 nan 8.290 nan 0.000 0.533 103 T N -1.451 113.074 114.554 -0.048 0.000 2.788 103 T HA 0.754 5.103 4.350 -0.001 0.000 0.280 103 T C 0.282 174.964 174.700 -0.029 0.000 0.984 103 T CA -0.345 61.704 62.100 -0.085 0.000 0.972 103 T CB 1.939 70.677 68.868 -0.218 0.000 1.039 103 T HN 0.331 nan 8.240 nan 0.000 0.530 104 R N 0.955 121.454 120.500 -0.001 0.000 2.807 104 R HA 0.533 4.873 4.340 -0.001 0.000 0.276 104 R C -2.550 173.797 176.300 0.078 0.000 0.979 104 R CA -2.284 53.848 56.100 0.053 0.000 0.928 104 R CB 1.012 31.355 30.300 0.070 0.000 1.191 104 R HN 0.647 nan 8.270 nan 0.000 0.471 105 P HA 0.067 nan 4.420 nan 0.000 0.267 105 P C -0.427 177.019 177.300 0.244 0.000 1.200 105 P CA 0.020 63.229 63.100 0.181 0.000 0.772 105 P CB 0.606 32.437 31.700 0.218 0.000 0.855 106 S N 1.043 116.801 115.700 0.096 0.000 2.672 106 S HA 0.089 4.559 4.470 -0.001 0.000 0.276 106 S C 1.352 175.572 174.600 -0.632 0.000 1.207 106 S CA -0.539 57.594 58.200 -0.113 0.000 1.002 106 S CB 0.809 63.948 63.200 -0.102 0.000 0.998 106 S HN 0.397 nan 8.310 nan 0.000 0.542 107 E N 1.476 121.093 120.200 -0.972 0.000 2.097 107 E HA -0.187 4.162 4.350 -0.001 0.000 0.196 107 E C 2.022 178.157 176.600 -0.774 0.000 1.000 107 E CA 1.681 57.197 56.400 -1.474 0.000 0.804 107 E CB -0.294 29.012 29.700 -0.656 0.000 0.740 107 E HN 0.653 nan 8.360 nan 0.000 0.454 108 S N 0.105 115.578 115.700 -0.377 0.000 2.507 108 S HA -0.173 4.297 4.470 -0.001 0.000 0.235 108 S C 1.539 176.083 174.600 -0.093 0.000 0.988 108 S CA 0.906 59.001 58.200 -0.175 0.000 0.944 108 S CB -0.083 63.060 63.200 -0.095 0.000 0.762 108 S HN 0.284 nan 8.310 nan 0.000 0.526 109 Q N -0.869 118.876 119.800 -0.092 0.000 2.217 109 Q HA 0.398 4.738 4.340 -0.001 0.000 0.217 109 Q C 0.917 177.041 176.000 0.207 0.000 0.844 109 Q CA -0.222 55.622 55.803 0.068 0.000 0.957 109 Q CB 0.015 28.820 28.738 0.112 0.000 1.127 109 Q HN 0.632 nan 8.270 nan 0.000 0.503 110 F N 2.043 122.009 119.950 0.027 0.000 2.186 110 F HA -0.169 4.358 4.527 -0.001 0.000 0.299 110 F C 2.393 178.203 175.800 0.015 0.000 1.090 110 F CA 0.547 58.559 58.000 0.020 0.000 1.307 110 F CB 0.314 39.323 39.000 0.014 0.000 1.019 110 F HN 0.231 nan 8.300 nan 0.000 0.489 111 E N 0.399 120.725 120.200 0.211 0.000 2.158 111 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 111 E C 1.812 178.456 176.600 0.072 0.000 0.982 111 E CA 1.743 58.211 56.400 0.113 0.000 0.823 111 E CB -1.187 28.559 29.700 0.076 0.000 0.766 111 E HN 0.407 nan 8.360 nan 0.000 0.468 112 T N -0.775 113.824 114.554 0.075 0.000 2.809 112 T HA 0.033 4.382 4.350 -0.001 0.000 0.260 112 T C 2.294 177.036 174.700 0.070 0.000 1.039 112 T CA 1.174 63.303 62.100 0.048 0.000 1.141 112 T CB -0.368 68.526 68.868 0.042 0.000 0.869 112 T HN 0.048 nan 8.240 nan 0.000 0.437 113 S N 1.523 117.289 115.700 0.111 0.000 2.368 113 S HA -0.077 4.392 4.470 -0.001 0.000 0.225 113 S C 2.036 176.679 174.600 0.072 0.000 1.030 113 S CA 1.406 59.671 58.200 0.109 0.000 0.999 113 S CB -0.512 62.768 63.200 0.134 0.000 0.844 113 S HN 0.636 nan 8.310 nan 0.000 0.459 114 E N 1.644 121.880 120.200 0.060 0.000 2.114 114 E HA -0.254 4.096 4.350 -0.001 0.000 0.199 114 E C 2.046 178.663 176.600 0.028 0.000 1.008 114 E CA 1.722 58.137 56.400 0.025 0.000 0.810 114 E CB -0.325 29.388 29.700 0.021 0.000 0.739 114 E HN 0.548 nan 8.360 nan 0.000 0.456 115 Q N -0.612 119.205 119.800 0.029 0.000 2.119 115 Q HA -0.150 4.190 4.340 -0.001 0.000 0.201 115 Q C 2.222 178.236 176.000 0.024 0.000 0.972 115 Q CA 1.530 57.340 55.803 0.012 0.000 0.847 115 Q CB 0.032 28.754 28.738 -0.028 0.000 0.903 115 Q HN 0.415 nan 8.270 nan 0.000 0.433 116 Q N -0.276 119.545 119.800 0.035 0.000 2.084 116 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 116 Q C 2.037 178.129 176.000 0.154 0.000 0.978 116 Q CA 1.253 57.111 55.803 0.092 0.000 0.844 116 Q CB 0.004 28.867 28.738 0.209 0.000 0.898 116 Q HN 0.388 nan 8.270 nan 0.000 0.426 117 L N -0.022 121.253 121.223 0.086 0.000 2.072 117 L HA -0.200 4.140 4.340 -0.001 0.000 0.205 117 L C 2.566 179.460 176.870 0.039 0.000 1.079 117 L CA 0.931 55.797 54.840 0.044 0.000 0.752 117 L CB -0.329 41.730 42.059 0.000 0.000 0.906 117 L HN 0.187 nan 8.230 nan 0.000 0.436 118 Q N 0.217 120.044 119.800 0.046 0.000 2.061 118 Q HA -0.275 4.064 4.340 -0.001 0.000 0.204 118 Q C 2.072 178.110 176.000 0.063 0.000 0.984 118 Q CA 2.048 57.873 55.803 0.038 0.000 0.846 118 Q CB -0.572 28.189 28.738 0.037 0.000 0.902 118 Q HN 0.408 nan 8.270 nan 0.000 0.421 119 F N -0.009 119.915 119.950 -0.044 0.000 2.120 119 F HA -0.192 4.335 4.527 -0.001 0.000 0.300 119 F C 1.587 177.402 175.800 0.024 0.000 1.095 119 F CA 1.506 59.482 58.000 -0.039 0.000 1.249 119 F CB -0.268 38.651 39.000 -0.134 0.000 0.995 119 F HN 0.145 nan 8.300 nan 0.000 0.480 120 L N -1.025 120.152 121.223 -0.076 0.000 2.093 120 L HA -0.249 4.090 4.340 -0.001 0.000 0.208 120 L C 2.591 179.440 176.870 -0.036 0.000 1.085 120 L CA 1.136 55.917 54.840 -0.097 0.000 0.755 120 L CB -0.904 41.129 42.059 -0.044 0.000 0.904 120 L HN 0.289 nan 8.230 nan 0.000 0.435 121 C N -0.094 119.178 119.300 -0.047 0.000 2.446 121 C HA -0.143 4.316 4.460 -0.001 0.000 0.277 121 C C 2.277 177.203 174.990 -0.107 0.000 1.275 121 C CA 0.457 59.444 59.018 -0.052 0.000 1.727 121 C CB -0.747 26.967 27.740 -0.043 0.000 2.010 121 C HN 0.533 nan 8.230 nan 0.000 0.486 122 D N 0.958 121.282 120.400 -0.127 0.000 2.264 122 D HA -0.029 4.610 4.640 -0.001 0.000 0.208 122 D C 2.071 178.245 176.300 -0.210 0.000 0.966 122 D CA 1.274 55.193 54.000 -0.136 0.000 0.864 122 D CB -0.308 40.437 40.800 -0.092 0.000 0.933 122 D HN 0.537 nan 8.370 nan 0.000 0.499 123 A N -0.587 122.043 122.820 -0.318 0.000 2.123 123 A HA 0.402 4.722 4.320 -0.001 0.000 0.214 123 A C 1.877 179.181 177.584 -0.468 0.000 1.152 123 A CA 1.461 53.254 52.037 -0.406 0.000 0.728 123 A CB 0.208 18.840 19.000 -0.613 0.000 0.814 123 A HN 0.294 nan 8.150 nan 0.000 0.464 124 G N -2.179 106.366 108.800 -0.425 0.000 2.705 124 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.193 124 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.193 124 G C 0.068 174.694 174.900 -0.457 0.000 1.015 124 G CA -0.325 44.498 45.100 -0.461 0.000 0.743 124 G HN 0.258 nan 8.290 nan 0.000 0.476 125 F N 3.408 123.187 119.950 -0.284 0.000 2.529 125 F HA 0.474 5.000 4.527 -0.001 0.000 0.365 125 F C 1.630 177.325 175.800 -0.176 0.000 1.102 125 F CA 0.313 58.171 58.000 -0.238 0.000 1.271 125 F CB 1.049 39.880 39.000 -0.282 0.000 1.120 125 F HN 0.253 nan 8.300 nan 0.000 0.579 126 S N 3.755 119.482 115.700 0.047 0.000 2.587 126 S HA 0.063 4.533 4.470 -0.001 0.000 0.260 126 S C 1.181 175.755 174.600 -0.043 0.000 1.353 126 S CA -0.769 57.422 58.200 -0.016 0.000 0.995 126 S CB 0.624 63.807 63.200 -0.029 0.000 0.912 126 S HN 0.791 nan 8.310 nan 0.000 0.568 127 L N 1.275 122.449 121.223 -0.082 0.000 1.970 127 L HA -0.155 4.185 4.340 -0.001 0.000 0.212 127 L C 2.916 179.653 176.870 -0.221 0.000 1.071 127 L CA 2.061 56.828 54.840 -0.121 0.000 0.751 127 L CB -0.900 41.093 42.059 -0.110 0.000 0.889 127 L HN 0.924 nan 8.230 nan 0.000 0.432 128 S N -0.597 114.934 115.700 -0.281 0.000 2.378 128 S HA -0.357 4.113 4.470 -0.001 0.000 0.229 128 S C 1.768 175.929 174.600 -0.732 0.000 1.052 128 S CA 1.963 59.803 58.200 -0.600 0.000 1.084 128 S CB -0.451 62.481 63.200 -0.446 0.000 0.950 128 S HN 0.481 nan 8.310 nan 0.000 0.440 129 Q N 0.430 120.045 119.800 -0.309 0.000 2.061 129 Q HA -0.130 4.209 4.340 -0.001 0.000 0.204 129 Q C 2.560 178.404 176.000 -0.261 0.000 0.984 129 Q CA 1.521 57.239 55.803 -0.141 0.000 0.846 129 Q CB -0.393 28.381 28.738 0.060 0.000 0.902 129 Q HN 0.631 nan 8.270 nan 0.000 0.421 130 A N 0.273 122.936 122.820 -0.262 0.000 1.873 130 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 130 A C 2.348 179.811 177.584 -0.202 0.000 1.186 130 A CA 1.416 53.286 52.037 -0.278 0.000 0.616 130 A CB -0.738 18.169 19.000 -0.155 0.000 0.823 130 A HN 0.216 nan 8.150 nan 0.000 0.442 131 V N -1.057 118.725 119.914 -0.221 0.000 2.332 131 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 131 V C 2.442 178.499 176.094 -0.062 0.000 1.055 131 V CA 1.994 64.194 62.300 -0.168 0.000 1.038 131 V CB -1.165 30.510 31.823 -0.246 0.000 0.651 131 V HN 0.639 nan 8.190 nan 0.000 0.450 132 Y N 0.614 120.866 120.300 -0.080 0.000 2.293 132 Y HA 0.009 4.558 4.550 -0.001 0.000 0.291 132 Y C 2.495 178.338 175.900 -0.096 0.000 1.137 132 Y CA 0.513 58.572 58.100 -0.067 0.000 1.202 132 Y CB -1.308 37.122 38.460 -0.049 0.000 0.990 132 Y HN 0.200 nan 8.280 nan 0.000 0.537 133 A N -0.333 122.486 122.820 -0.003 0.000 1.872 133 A HA -0.075 4.244 4.320 -0.001 0.000 0.214 133 A C 2.123 179.673 177.584 -0.057 0.000 1.187 133 A CA 1.239 53.226 52.037 -0.083 0.000 0.614 133 A CB -0.828 18.006 19.000 -0.278 0.000 0.826 133 A HN 0.266 nan 8.150 nan 0.000 0.442 134 L N -0.045 121.140 121.223 -0.063 0.000 1.988 134 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 134 L C 2.778 179.583 176.870 -0.108 0.000 1.071 134 L CA 2.050 56.859 54.840 -0.053 0.000 0.744 134 L CB -1.472 40.573 42.059 -0.024 0.000 0.893 134 L HN 0.326 nan 8.230 nan 0.000 0.433 135 S N -0.368 115.263 115.700 -0.117 0.000 2.380 135 S HA -0.255 4.214 4.470 -0.001 0.000 0.229 135 S C 2.098 176.435 174.600 -0.438 0.000 1.050 135 S CA 2.047 60.094 58.200 -0.255 0.000 1.100 135 S CB -0.359 62.771 63.200 -0.116 0.000 0.984 135 S HN 0.485 nan 8.310 nan 0.000 0.434 136 S N 0.999 116.599 115.700 -0.167 0.000 2.395 136 S HA 0.121 4.590 4.470 -0.001 0.000 0.225 136 S C 1.815 176.468 174.600 0.089 0.000 1.027 136 S CA 0.726 58.913 58.200 -0.022 0.000 0.965 136 S CB -0.350 62.892 63.200 0.070 0.000 0.812 136 S HN 0.393 nan 8.310 nan 0.000 0.482 137 I N 2.150 122.763 120.570 0.072 0.000 2.264 137 I HA -0.259 3.910 4.170 -0.001 0.000 0.248 137 I C 2.647 178.879 176.117 0.190 0.000 1.111 137 I CA 1.094 62.504 61.300 0.182 0.000 1.382 137 I CB -0.470 37.590 38.000 0.100 0.000 1.060 137 I HN 0.264 nan 8.210 nan 0.000 0.418 138 A N 0.314 123.140 122.820 0.011 0.000 1.858 138 A HA -0.260 4.059 4.320 -0.001 0.000 0.216 138 A C 2.120 179.857 177.584 0.255 0.000 1.190 138 A CA 1.893 53.959 52.037 0.048 0.000 0.617 138 A CB -1.258 17.624 19.000 -0.197 0.000 0.827 138 A HN 0.489 nan 8.150 nan 0.000 0.443 139 H N -2.508 116.678 119.070 0.194 0.000 2.352 139 H HA -0.171 4.384 4.556 -0.001 0.000 0.299 139 H C 1.954 177.426 175.328 0.241 0.000 1.097 139 H CA 1.473 57.635 56.048 0.189 0.000 1.311 139 H CB -0.223 29.632 29.762 0.154 0.000 1.377 139 H HN 0.587 nan 8.280 nan 0.000 0.504 140 F N 1.780 121.870 119.950 0.234 0.000 2.102 140 F HA -0.202 4.324 4.527 -0.001 0.000 0.298 140 F C 2.225 178.164 175.800 0.231 0.000 1.105 140 F CA 1.715 59.829 58.000 0.191 0.000 1.239 140 F CB -0.859 38.227 39.000 0.145 0.000 0.991 140 F HN -0.069 nan 8.300 nan 0.000 0.474 141 T N 2.278 116.814 114.554 -0.030 0.000 2.746 141 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 141 T C 2.159 176.741 174.700 -0.197 0.000 1.039 141 T CA 1.400 63.400 62.100 -0.166 0.000 1.142 141 T CB -0.630 68.317 68.868 0.131 0.000 0.866 141 T HN 0.255 nan 8.240 nan 0.000 0.444 142 L N 1.292 122.497 121.223 -0.030 0.000 2.093 142 L HA 0.022 4.362 4.340 -0.001 0.000 0.208 142 L C 2.511 179.361 176.870 -0.033 0.000 1.085 142 L CA 2.099 56.903 54.840 -0.061 0.000 0.755 142 L CB -1.543 40.565 42.059 0.081 0.000 0.904 142 L HN 0.371 nan 8.230 nan 0.000 0.435 143 G N -1.098 107.723 108.800 0.036 0.000 2.402 143 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.216 143 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.216 143 G C 1.722 176.621 174.900 -0.001 0.000 1.162 143 G CA 0.917 46.049 45.100 0.052 0.000 0.777 143 G HN 0.485 nan 8.290 nan 0.000 0.539 144 S N -0.240 115.417 115.700 -0.071 0.000 2.359 144 S HA -0.121 4.348 4.470 -0.001 0.000 0.224 144 S C 2.438 176.953 174.600 -0.142 0.000 1.035 144 S CA 1.749 59.879 58.200 -0.116 0.000 1.018 144 S CB -0.280 62.762 63.200 -0.263 0.000 0.876 144 S HN 0.098 nan 8.310 nan 0.000 0.448 145 V N 1.805 121.601 119.914 -0.197 0.000 2.488 145 V HA 0.010 4.130 4.120 -0.001 0.000 0.246 145 V C 2.370 178.398 176.094 -0.111 0.000 1.046 145 V CA 1.413 63.596 62.300 -0.194 0.000 1.053 145 V CB -0.543 31.116 31.823 -0.273 0.000 0.679 145 V HN 0.519 nan 8.190 nan 0.000 0.458 146 L N -0.254 120.924 121.223 -0.075 0.000 2.083 146 L HA -0.138 4.202 4.340 -0.001 0.000 0.209 146 L C 2.701 179.565 176.870 -0.010 0.000 1.083 146 L CA 1.754 56.574 54.840 -0.033 0.000 0.752 146 L CB -0.269 41.785 42.059 -0.008 0.000 0.899 146 L HN 0.428 nan 8.230 nan 0.000 0.433 147 E N -0.474 119.721 120.200 -0.008 0.000 2.028 147 E HA -0.217 4.133 4.350 -0.001 0.000 0.191 147 E C 1.994 178.614 176.600 0.032 0.000 0.988 147 E CA 2.003 58.412 56.400 0.015 0.000 0.799 147 E CB -0.319 29.386 29.700 0.010 0.000 0.755 147 E HN 0.587 nan 8.360 nan 0.000 0.447 148 T N -0.705 113.849 114.554 0.001 0.000 2.833 148 T HA -0.189 4.160 4.350 -0.001 0.000 0.269 148 T C 1.902 176.625 174.700 0.039 0.000 1.054 148 T CA 1.341 63.456 62.100 0.024 0.000 1.135 148 T CB -0.085 68.767 68.868 -0.027 0.000 0.869 148 T HN 0.080 nan 8.240 nan 0.000 0.466 149 Q N 0.193 119.991 119.800 -0.004 0.000 2.049 149 Q HA -0.042 4.297 4.340 -0.001 0.000 0.198 149 Q C 2.444 178.446 176.000 0.004 0.000 0.971 149 Q CA 1.605 57.399 55.803 -0.014 0.000 0.833 149 Q CB -0.134 28.581 28.738 -0.038 0.000 0.896 149 Q HN 0.552 nan 8.270 nan 0.000 0.434 150 E N -0.194 120.018 120.200 0.021 0.000 2.150 150 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 150 E C 1.641 178.268 176.600 0.045 0.000 0.985 150 E CA 1.137 57.552 56.400 0.025 0.000 0.814 150 E CB -0.037 29.682 29.700 0.030 0.000 0.752 150 E HN 0.363 nan 8.360 nan 0.000 0.466 151 H N 0.769 119.832 119.070 -0.012 0.000 2.270 151 H HA -0.125 4.431 4.556 -0.001 0.000 0.299 151 H C 2.000 177.323 175.328 -0.008 0.000 1.077 151 H CA 2.577 58.622 56.048 -0.005 0.000 1.294 151 H CB -0.171 29.588 29.762 -0.005 0.000 1.371 151 H HN 0.284 nan 8.280 nan 0.000 0.491 152 Q N 0.004 119.744 119.800 -0.100 0.000 2.291 152 Q HA -0.151 4.188 4.340 -0.001 0.000 0.205 152 Q C 2.016 177.937 176.000 -0.132 0.000 0.970 152 Q CA 1.592 57.301 55.803 -0.156 0.000 0.876 152 Q CB -0.187 28.526 28.738 -0.042 0.000 0.935 152 Q HN 0.667 nan 8.270 nan 0.000 0.455 153 E N 1.153 121.299 120.200 -0.090 0.000 2.347 153 E HA -0.009 4.340 4.350 -0.001 0.000 0.196 153 E C -0.181 176.370 176.600 -0.082 0.000 1.008 153 E CA 0.054 56.412 56.400 -0.070 0.000 0.852 153 E CB 0.318 29.993 29.700 -0.041 0.000 0.783 153 E HN 0.193 nan 8.360 nan 0.000 0.505 154 S N 1.439 117.066 115.700 -0.122 0.000 2.414 154 S HA 0.110 4.579 4.470 -0.001 0.000 0.290 154 S C -0.412 174.117 174.600 -0.119 0.000 1.160 154 S CA -0.095 58.041 58.200 -0.107 0.000 1.069 154 S CB 0.798 63.940 63.200 -0.097 0.000 1.012 154 S HN 0.150 nan 8.310 nan 0.000 0.510 155 Q N 3.076 122.833 119.800 -0.072 0.000 2.771 155 Q HA 0.257 4.596 4.340 -0.001 0.000 0.239 155 Q C -0.461 175.517 176.000 -0.038 0.000 1.231 155 Q CA -0.074 55.694 55.803 -0.057 0.000 1.056 155 Q CB 0.340 29.051 28.738 -0.045 0.000 1.284 155 Q HN 0.442 nan 8.270 nan 0.000 0.558 156 K N 0.953 121.332 120.400 -0.035 0.000 2.126 156 K HA 0.729 5.048 4.320 -0.001 0.000 0.257 156 K C 0.304 176.894 176.600 -0.017 0.000 1.007 156 K CA 0.112 56.388 56.287 -0.018 0.000 0.928 156 K CB 0.884 33.380 32.500 -0.005 0.000 1.013 156 K HN 0.412 nan 8.250 nan 0.000 0.473 166 Y N 1.246 121.548 120.300 0.004 0.000 2.457 166 Y HA 0.364 4.914 4.550 -0.001 0.000 0.341 166 Y C -1.148 174.753 175.900 0.001 0.000 1.240 166 Y CA -0.993 57.109 58.100 0.003 0.000 1.437 166 Y CB 0.167 38.628 38.460 0.002 0.000 1.328 166 Y HN 0.356 nan 8.280 nan 0.000 0.588 167 P HA 0.037 nan 4.420 nan 0.000 0.271 167 P C -2.307 175.043 177.300 0.083 0.000 1.244 167 P CA -1.346 61.813 63.100 0.098 0.000 0.793 167 P CB 0.341 32.083 31.700 0.070 0.000 0.984 168 P HA -0.106 nan 4.420 nan 0.000 0.214 168 P C 1.682 178.990 177.300 0.014 0.000 1.163 168 P CA 1.605 64.723 63.100 0.030 0.000 0.889 168 P CB -0.154 31.556 31.700 0.018 0.000 0.790 169 L N -2.010 119.215 121.223 0.002 0.000 2.131 169 L HA -0.059 4.281 4.340 -0.001 0.000 0.206 169 L C 2.529 179.374 176.870 -0.042 0.000 1.087 169 L CA 0.776 55.605 54.840 -0.019 0.000 0.767 169 L CB -0.798 41.250 42.059 -0.018 0.000 0.917 169 L HN -0.056 nan 8.230 nan 0.000 0.441 170 L N -0.534 120.664 121.223 -0.041 0.000 2.093 170 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 170 L C 2.575 179.330 176.870 -0.192 0.000 1.085 170 L CA 1.287 56.056 54.840 -0.119 0.000 0.755 170 L CB -0.237 41.775 42.059 -0.078 0.000 0.904 170 L HN 0.210 nan 8.230 nan 0.000 0.435 171 T N -0.790 113.741 114.554 -0.039 0.000 2.720 171 T HA -0.268 4.082 4.350 -0.001 0.000 0.268 171 T C 1.769 176.448 174.700 -0.034 0.000 1.037 171 T CA 1.734 63.849 62.100 0.025 0.000 1.144 171 T CB -0.132 68.800 68.868 0.107 0.000 0.864 171 T HN 0.427 nan 8.240 nan 0.000 0.444 172 Q N 0.475 120.252 119.800 -0.038 0.000 2.020 172 Q HA 0.099 4.438 4.340 -0.001 0.000 0.198 172 Q C 2.807 178.763 176.000 -0.073 0.000 0.974 172 Q CA 1.245 57.023 55.803 -0.042 0.000 0.829 172 Q CB -0.418 28.300 28.738 -0.033 0.000 0.894 172 Q HN 0.519 nan 8.270 nan 0.000 0.433 173 A N 0.339 123.102 122.820 -0.094 0.000 1.915 173 A HA -0.244 4.075 4.320 -0.001 0.000 0.220 173 A C 2.295 179.797 177.584 -0.137 0.000 1.198 173 A CA 2.091 54.062 52.037 -0.111 0.000 0.647 173 A CB -0.985 17.942 19.000 -0.121 0.000 0.825 173 A HN 0.262 nan 8.150 nan 0.000 0.456 174 V N -0.871 118.924 119.914 -0.199 0.000 2.535 174 V HA -0.076 4.044 4.120 -0.001 0.000 0.246 174 V C 2.971 178.998 176.094 -0.111 0.000 1.045 174 V CA 1.499 63.670 62.300 -0.215 0.000 1.058 174 V CB -0.992 30.590 31.823 -0.402 0.000 0.689 174 V HN 0.657 nan 8.190 nan 0.000 0.461 175 A N 0.345 123.122 122.820 -0.071 0.000 1.883 175 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 175 A C 2.167 179.732 177.584 -0.031 0.000 1.186 175 A CA 2.009 54.032 52.037 -0.024 0.000 0.624 175 A CB -0.594 18.402 19.000 -0.008 0.000 0.822 175 A HN 0.473 nan 8.150 nan 0.000 0.444 176 I N -0.639 119.904 120.570 -0.045 0.000 2.264 176 I HA -0.288 3.881 4.170 -0.001 0.000 0.248 176 I C 2.506 178.600 176.117 -0.039 0.000 1.111 176 I CA 1.227 62.502 61.300 -0.041 0.000 1.382 176 I CB -0.176 37.792 38.000 -0.053 0.000 1.060 176 I HN 0.325 nan 8.210 nan 0.000 0.418 177 M N -0.776 118.789 119.600 -0.058 0.000 2.334 177 M HA -0.068 4.412 4.480 -0.001 0.000 0.266 177 M C 1.318 177.579 176.300 -0.066 0.000 1.082 177 M CA 1.228 56.490 55.300 -0.063 0.000 1.141 177 M CB -0.818 31.725 32.600 -0.094 0.000 1.380 177 M HN 0.113 nan 8.290 nan 0.000 0.440 178 D N 0.090 120.455 120.400 -0.058 0.000 2.347 178 D HA -0.003 4.637 4.640 -0.001 0.000 0.215 178 D C 1.942 178.252 176.300 0.016 0.000 0.976 178 D CA 0.528 54.525 54.000 -0.005 0.000 0.884 178 D CB 0.066 40.894 40.800 0.045 0.000 0.915 178 D HN 0.135 nan 8.370 nan 0.000 0.526 179 S N 0.935 116.636 115.700 0.001 0.000 2.338 179 S HA -0.129 4.340 4.470 -0.001 0.000 0.218 179 S C 1.037 175.641 174.600 0.006 0.000 1.032 179 S CA 1.428 59.631 58.200 0.005 0.000 0.999 179 S CB -0.052 63.147 63.200 -0.002 0.000 0.905 179 S HN 0.401 nan 8.310 nan 0.000 0.439 180 D N 0.044 120.447 120.400 0.004 0.000 2.501 180 D HA 0.161 4.800 4.640 -0.001 0.000 0.226 180 D C -0.487 175.812 176.300 -0.002 0.000 1.198 180 D CA -0.324 53.678 54.000 0.004 0.000 0.830 180 D CB -0.926 39.882 40.800 0.012 0.000 1.014 180 D HN 0.029 nan 8.370 nan 0.000 0.496 181 N N 1.044 119.744 118.700 0.001 0.000 2.699 181 N HA -0.185 4.554 4.740 -0.001 0.000 0.256 181 N C 1.205 176.702 175.510 -0.020 0.000 0.993 181 N CA 1.340 54.387 53.050 -0.004 0.000 0.759 181 N CB -1.300 37.181 38.487 -0.009 0.000 0.906 181 N HN 0.689 nan 8.380 nan 0.000 0.541 182 G N -1.032 107.765 108.800 -0.006 0.000 2.159 182 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.256 182 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.256 182 G C 0.772 175.711 174.900 0.064 0.000 0.977 182 G CA 0.609 45.720 45.100 0.019 0.000 0.652 182 G HN 0.459 nan 8.290 nan 0.000 0.531 183 D N 0.847 121.276 120.400 0.048 0.000 2.095 183 D HA 0.000 4.640 4.640 -0.001 0.000 0.192 183 D C 2.777 179.181 176.300 0.175 0.000 0.990 183 D CA 2.082 56.137 54.000 0.092 0.000 0.836 183 D CB -0.806 40.026 40.800 0.054 0.000 0.979 183 D HN 0.715 nan 8.370 nan 0.000 0.447 184 A N 1.116 124.008 122.820 0.120 0.000 1.908 184 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 184 A C 2.322 180.017 177.584 0.186 0.000 1.181 184 A CA 2.805 54.919 52.037 0.127 0.000 0.627 184 A CB -0.931 18.105 19.000 0.062 0.000 0.818 184 A HN 0.262 nan 8.150 nan 0.000 0.445 185 A N -0.963 121.963 122.820 0.175 0.000 1.892 185 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 185 A C 2.072 179.872 177.584 0.361 0.000 1.188 185 A CA 1.887 54.067 52.037 0.240 0.000 0.631 185 A CB -0.864 18.248 19.000 0.188 0.000 0.822 185 A HN 0.797 nan 8.150 nan 0.000 0.447 186 F N 0.548 120.610 119.950 0.186 0.000 2.095 186 F HA -0.169 4.358 4.527 -0.001 0.000 0.298 186 F C 1.928 177.876 175.800 0.247 0.000 1.104 186 F CA 1.920 60.036 58.000 0.192 0.000 1.232 186 F CB -0.298 38.686 39.000 -0.027 0.000 0.987 186 F HN 0.146 nan 8.300 nan 0.000 0.475 187 L N -1.213 120.087 121.223 0.129 0.000 2.156 187 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 187 L C 2.381 179.256 176.870 0.010 0.000 1.095 187 L CA 1.046 55.890 54.840 0.006 0.000 0.770 187 L CB -0.828 41.311 42.059 0.134 0.000 0.914 187 L HN 0.250 nan 8.230 nan 0.000 0.439 188 F N 0.439 120.378 119.950 -0.019 0.000 2.113 188 F HA -0.137 4.389 4.527 -0.001 0.000 0.297 188 F C 2.118 177.882 175.800 -0.060 0.000 1.103 188 F CA 1.445 59.431 58.000 -0.024 0.000 1.248 188 F CB -0.218 38.784 39.000 0.002 0.000 0.999 188 F HN -0.265 nan 8.300 nan 0.000 0.475 189 V N 0.451 120.250 119.914 -0.192 0.000 2.951 189 V HA -0.138 3.982 4.120 -0.001 0.000 0.255 189 V C 2.192 178.044 176.094 -0.404 0.000 1.088 189 V CA 0.957 63.017 62.300 -0.399 0.000 1.109 189 V CB -0.391 31.251 31.823 -0.301 0.000 0.724 189 V HN 0.388 nan 8.190 nan 0.000 0.471 190 L N 0.864 121.938 121.223 -0.249 0.000 1.989 190 L HA -0.191 4.148 4.340 -0.001 0.000 0.211 190 L C 2.106 178.839 176.870 -0.228 0.000 1.071 190 L CA 2.166 56.863 54.840 -0.238 0.000 0.749 190 L CB -0.935 40.876 42.059 -0.413 0.000 0.890 190 L HN 0.272 nan 8.230 nan 0.000 0.431 191 D N -0.781 119.472 120.400 -0.245 0.000 2.123 191 D HA -0.179 4.461 4.640 -0.001 0.000 0.196 191 D C 2.346 178.487 176.300 -0.265 0.000 0.992 191 D CA 1.920 55.789 54.000 -0.218 0.000 0.833 191 D CB -0.444 40.249 40.800 -0.178 0.000 0.954 191 D HN 0.435 nan 8.370 nan 0.000 0.455 192 V N -0.894 118.765 119.914 -0.426 0.000 2.548 192 V HA -0.168 3.952 4.120 -0.001 0.000 0.249 192 V C 2.212 178.172 176.094 -0.223 0.000 1.055 192 V CA 1.212 63.298 62.300 -0.356 0.000 1.065 192 V CB -0.476 31.066 31.823 -0.469 0.000 0.681 192 V HN 0.025 nan 8.190 nan 0.000 0.462 193 M N 0.053 119.512 119.600 -0.236 0.000 2.082 193 M HA -0.095 4.385 4.480 -0.001 0.000 0.258 193 M C 2.010 178.295 176.300 -0.024 0.000 1.069 193 M CA 2.534 57.748 55.300 -0.143 0.000 1.102 193 M CB -0.353 32.150 32.600 -0.163 0.000 1.336 193 M HN 0.392 nan 8.290 nan 0.000 0.404 194 I N -1.300 119.260 120.570 -0.016 0.000 2.546 194 I HA -0.200 3.969 4.170 -0.001 0.000 0.255 194 I C 1.978 178.165 176.117 0.117 0.000 1.163 194 I CA 0.753 62.108 61.300 0.092 0.000 1.457 194 I CB -0.295 37.705 38.000 -0.000 0.000 1.092 194 I HN 0.215 nan 8.210 nan 0.000 0.434 195 S N 0.861 116.573 115.700 0.020 0.000 2.414 195 S HA -0.029 4.441 4.470 -0.001 0.000 0.227 195 S C 2.179 176.818 174.600 0.065 0.000 1.022 195 S CA 1.011 59.230 58.200 0.033 0.000 0.958 195 S CB -0.585 62.597 63.200 -0.029 0.000 0.797 195 S HN 0.584 nan 8.310 nan 0.000 0.493 196 G N 2.450 111.270 108.800 0.033 0.000 2.459 196 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.217 196 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.217 196 G C 1.306 176.275 174.900 0.115 0.000 1.183 196 G CA 0.810 45.934 45.100 0.040 0.000 0.776 196 G HN 0.447 nan 8.290 nan 0.000 0.552 197 L N 0.108 121.444 121.223 0.188 0.000 2.131 197 L HA -0.033 4.307 4.340 -0.001 0.000 0.210 197 L C 2.822 179.921 176.870 0.381 0.000 1.092 197 L CA 1.000 56.022 54.840 0.303 0.000 0.759 197 L CB -0.364 41.902 42.059 0.344 0.000 0.903 197 L HN 0.298 nan 8.230 nan 0.000 0.435 198 E N -0.412 120.033 120.200 0.409 0.000 2.118 198 E HA -0.198 4.152 4.350 -0.001 0.000 0.195 198 E C 2.028 178.729 176.600 0.169 0.000 0.992 198 E CA 1.809 58.421 56.400 0.353 0.000 0.804 198 E CB -0.040 29.810 29.700 0.250 0.000 0.741 198 E HN 0.484 nan 8.360 nan 0.000 0.458 199 T N 0.309 114.938 114.554 0.125 0.000 2.951 199 T HA -0.074 4.276 4.350 -0.001 0.000 0.268 199 T C 2.039 176.772 174.700 0.056 0.000 1.073 199 T CA 0.600 62.741 62.100 0.069 0.000 1.134 199 T CB -0.038 68.862 68.868 0.052 0.000 0.884 199 T HN -0.021 nan 8.240 nan 0.000 0.479 200 V N 1.817 121.784 119.914 0.088 0.000 2.287 200 V HA -0.147 3.973 4.120 -0.001 0.000 0.248 200 V C 2.467 178.545 176.094 -0.026 0.000 1.053 200 V CA 1.557 63.899 62.300 0.071 0.000 1.027 200 V CB -0.711 31.216 31.823 0.174 0.000 0.646 200 V HN 0.453 nan 8.190 nan 0.000 0.447 201 L N -0.598 120.564 121.223 -0.101 0.000 2.056 201 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 201 L C 2.523 179.333 176.870 -0.100 0.000 1.078 201 L CA 1.556 56.266 54.840 -0.217 0.000 0.749 201 L CB -0.677 41.176 42.059 -0.344 0.000 0.901 201 L HN 0.253 nan 8.230 nan 0.000 0.433 202 K N -0.114 120.266 120.400 -0.033 0.000 2.218 202 K HA -0.121 4.198 4.320 -0.001 0.000 0.205 202 K C 1.524 178.111 176.600 -0.022 0.000 1.046 202 K CA 1.084 57.362 56.287 -0.016 0.000 0.933 202 K CB -0.207 32.298 32.500 0.009 0.000 0.728 202 K HN 0.093 nan 8.250 nan 0.000 0.454 203 S N 0.817 116.502 115.700 -0.024 0.000 2.942 203 S HA 0.098 4.567 4.470 -0.001 0.000 0.244 203 S C 0.233 174.809 174.600 -0.041 0.000 1.011 203 S CA -0.091 58.095 58.200 -0.023 0.000 1.102 203 S CB 0.015 63.209 63.200 -0.009 0.000 0.812 203 S HN 0.284 nan 8.310 nan 0.000 0.486 204 A N 2.128 124.915 122.820 -0.054 0.000 3.157 204 A HA 0.569 4.889 4.320 -0.001 0.000 0.276 204 A C 0.438 178.001 177.584 -0.035 0.000 1.524 204 A CA -0.422 51.584 52.037 -0.052 0.000 1.236 204 A CB -0.451 18.506 19.000 -0.071 0.000 1.173 204 A HN 0.464 nan 8.150 nan 0.000 0.595 205 K N 0.000 120.385 120.400 -0.025 0.000 2.780 205 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 205 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 205 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543