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 1jtu_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.644 176.600 0.073 0.000 0.988 2 K CA 0.000 56.333 56.287 0.077 0.000 0.838 2 K CB 0.000 32.529 32.500 0.048 0.000 1.064 3 Q N 1.327 121.173 119.800 0.076 0.000 2.045 3 Q HA -0.155 4.184 4.340 -0.000 0.000 0.206 3 Q C 1.944 178.005 176.000 0.102 0.000 0.991 3 Q CA 2.495 58.322 55.803 0.039 0.000 0.851 3 Q CB -0.619 28.059 28.738 -0.100 0.000 0.911 3 Q HN 0.413 nan 8.270 nan 0.000 0.418 4 Y N 0.604 120.936 120.300 0.054 0.000 2.128 4 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 4 Y C 1.631 177.507 175.900 -0.040 0.000 1.154 4 Y CA 1.294 59.391 58.100 -0.004 0.000 1.149 4 Y CB -0.134 38.322 38.460 -0.007 0.000 0.976 4 Y HN 0.062 nan 8.280 nan 0.000 0.505 5 L N 0.517 121.747 121.223 0.011 0.000 2.141 5 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 5 L C 2.291 179.093 176.870 -0.113 0.000 1.094 5 L CA 1.676 56.468 54.840 -0.079 0.000 0.763 5 L CB -0.891 41.183 42.059 0.025 0.000 0.908 5 L HN 0.271 nan 8.230 nan 0.000 0.437 6 E N -0.607 119.554 120.200 -0.065 0.000 2.047 6 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 6 E C 2.147 178.677 176.600 -0.118 0.000 0.987 6 E CA 1.206 57.573 56.400 -0.056 0.000 0.799 6 E CB -0.373 29.322 29.700 -0.008 0.000 0.752 6 E HN 0.282 nan 8.360 nan 0.000 0.449 7 L N 0.950 122.066 121.223 -0.179 0.000 2.042 7 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 7 L C 2.321 178.990 176.870 -0.336 0.000 1.076 7 L CA 1.708 56.340 54.840 -0.348 0.000 0.749 7 L CB -0.405 41.389 42.059 -0.441 0.000 0.893 7 L HN 0.138 nan 8.230 nan 0.000 0.432 8 M N -1.147 118.230 119.600 -0.371 0.000 2.117 8 M HA -0.259 4.221 4.480 -0.000 0.000 0.262 8 M C 2.317 178.505 176.300 -0.187 0.000 1.065 8 M CA 2.105 57.209 55.300 -0.327 0.000 1.114 8 M CB -0.122 32.236 32.600 -0.403 0.000 1.361 8 M HN 0.470 nan 8.290 nan 0.000 0.408 9 Q N 0.707 120.421 119.800 -0.142 0.000 2.079 9 Q HA -0.208 4.132 4.340 -0.000 0.000 0.200 9 Q C 1.878 177.836 176.000 -0.071 0.000 0.974 9 Q CA 2.054 57.811 55.803 -0.077 0.000 0.840 9 Q CB -0.294 28.416 28.738 -0.046 0.000 0.898 9 Q HN 0.495 nan 8.270 nan 0.000 0.430 10 K N -0.797 119.546 120.400 -0.095 0.000 2.063 10 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 10 K C 1.812 178.368 176.600 -0.074 0.000 1.048 10 K CA 1.557 57.796 56.287 -0.079 0.000 0.928 10 K CB -0.096 32.337 32.500 -0.112 0.000 0.713 10 K HN 0.173 nan 8.250 nan 0.000 0.442 11 V N 1.738 121.589 119.914 -0.106 0.000 2.343 11 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 11 V C 2.311 178.379 176.094 -0.044 0.000 1.051 11 V CA 1.615 63.869 62.300 -0.076 0.000 1.036 11 V CB -0.363 31.402 31.823 -0.096 0.000 0.654 11 V HN 0.321 nan 8.190 nan 0.000 0.451 12 L N -0.317 120.877 121.223 -0.048 0.000 2.027 12 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 12 L C 2.403 179.273 176.870 -0.000 0.000 1.074 12 L CA 1.581 56.408 54.840 -0.022 0.000 0.745 12 L CB -0.728 41.319 42.059 -0.020 0.000 0.898 12 L HN 0.344 nan 8.230 nan 0.000 0.433 13 D N -0.024 120.374 120.400 -0.004 0.000 2.123 13 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 13 D C 1.814 178.118 176.300 0.006 0.000 0.976 13 D CA 1.309 55.313 54.000 0.006 0.000 0.831 13 D CB 0.055 40.857 40.800 0.004 0.000 0.974 13 D HN 0.484 nan 8.370 nan 0.000 0.469 14 E N 0.411 120.612 120.200 0.002 0.000 2.447 14 E HA 0.213 4.563 4.350 -0.000 0.000 0.204 14 E C 1.201 177.809 176.600 0.013 0.000 0.977 14 E CA -0.221 56.185 56.400 0.010 0.000 0.950 14 E CB 0.606 30.314 29.700 0.014 0.000 0.975 14 E HN 0.019 nan 8.360 nan 0.000 0.496 15 G N 1.576 110.379 108.800 0.006 0.000 2.583 15 G HA2 0.003 3.963 3.960 -0.000 0.000 0.230 15 G HA3 0.003 3.963 3.960 -0.000 0.000 0.230 15 G C -0.099 174.810 174.900 0.015 0.000 1.249 15 G CA 0.156 45.262 45.100 0.011 0.000 0.857 15 G HN -0.049 nan 8.290 nan 0.000 0.569 16 T N 0.865 115.430 114.554 0.019 0.000 2.888 16 T HA 0.395 4.745 4.350 -0.000 0.000 0.284 16 T C 0.059 174.762 174.700 0.005 0.000 1.017 16 T CA -0.368 61.740 62.100 0.013 0.000 1.022 16 T CB 1.814 70.692 68.868 0.016 0.000 1.013 16 T HN 0.578 nan 8.240 nan 0.000 0.465 17 Q N 2.089 121.891 119.800 0.002 0.000 2.295 17 Q HA 0.337 4.677 4.340 -0.000 0.000 0.259 17 Q C -0.761 175.234 176.000 -0.008 0.000 0.976 17 Q CA 0.284 56.086 55.803 -0.002 0.000 0.923 17 Q CB 0.285 29.024 28.738 0.003 0.000 1.185 17 Q HN 0.408 nan 8.270 nan 0.000 0.410 18 K N 2.824 123.212 120.400 -0.019 0.000 2.385 18 K HA 0.345 4.665 4.320 -0.000 0.000 0.248 18 K C -1.019 175.568 176.600 -0.022 0.000 0.955 18 K CA -0.955 55.317 56.287 -0.025 0.000 0.816 18 K CB 1.588 34.062 32.500 -0.042 0.000 1.250 18 K HN 0.554 nan 8.250 nan 0.000 0.434 19 N N 3.210 121.902 118.700 -0.013 0.000 2.589 19 N HA 0.023 4.763 4.740 -0.000 0.000 0.232 19 N C -1.165 174.346 175.510 0.002 0.000 1.015 19 N CA -0.272 52.779 53.050 0.002 0.000 0.931 19 N CB 0.682 39.172 38.487 0.006 0.000 1.150 19 N HN 0.644 nan 8.380 nan 0.000 0.512 20 D N 2.782 123.187 120.400 0.009 0.000 2.423 20 D HA 0.043 4.683 4.640 -0.000 0.000 0.255 20 D C 1.343 177.674 176.300 0.053 0.000 1.174 20 D CA -0.422 53.588 54.000 0.017 0.000 1.008 20 D CB 1.009 41.812 40.800 0.005 0.000 1.101 20 D HN 0.605 nan 8.370 nan 0.000 0.516 21 R N -1.056 119.483 120.500 0.066 0.000 2.200 21 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 21 R C 1.679 178.030 176.300 0.086 0.000 1.127 21 R CA 1.866 58.011 56.100 0.076 0.000 0.989 21 R CB -1.175 29.178 30.300 0.089 0.000 0.869 21 R HN 0.591 nan 8.270 nan 0.000 0.459 22 T N -3.330 111.289 114.554 0.108 0.000 3.023 22 T HA 0.158 4.508 4.350 -0.000 0.000 0.266 22 T C 1.618 176.352 174.700 0.057 0.000 1.093 22 T CA 0.659 62.811 62.100 0.087 0.000 1.129 22 T CB 0.009 68.927 68.868 0.082 0.000 0.899 22 T HN 0.547 nan 8.240 nan 0.000 0.491 23 G N 0.214 109.053 108.800 0.064 0.000 2.179 23 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 23 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 23 G C 0.897 175.823 174.900 0.044 0.000 0.977 23 G CA 0.693 45.820 45.100 0.044 0.000 0.641 23 G HN 0.564 nan 8.290 nan 0.000 0.533 24 T N 0.154 114.748 114.554 0.067 0.000 2.978 24 T HA 0.430 4.780 4.350 -0.000 0.000 0.262 24 T C 1.607 176.364 174.700 0.094 0.000 1.063 24 T CA 1.780 63.919 62.100 0.065 0.000 1.140 24 T CB -0.102 68.792 68.868 0.044 0.000 0.886 24 T HN 2.203 nan 8.240 nan 0.000 0.470 25 G N 1.428 110.297 108.800 0.116 0.000 2.719 25 G HA2 0.129 4.089 3.960 -0.000 0.000 0.686 25 G HA3 0.129 4.089 3.960 -0.000 0.000 0.686 25 G C -0.230 174.703 174.900 0.055 0.000 1.201 25 G CA -0.546 44.592 45.100 0.063 0.000 0.768 25 G HN 0.769 nan 8.290 nan 0.000 0.629 26 T N -1.717 112.814 114.554 -0.038 0.000 2.812 26 T HA 0.774 5.124 4.350 -0.000 0.000 0.294 26 T C -1.105 173.561 174.700 -0.057 0.000 1.159 26 T CA -0.902 61.128 62.100 -0.116 0.000 1.008 26 T CB 2.252 70.935 68.868 -0.307 0.000 1.289 26 T HN 1.558 nan 8.240 nan 0.000 0.514 27 L N 2.546 123.743 121.223 -0.043 0.000 2.319 27 L HA 0.764 5.104 4.340 -0.000 0.000 0.281 27 L C -0.239 176.638 176.870 0.011 0.000 1.005 27 L CA 0.154 54.987 54.840 -0.011 0.000 0.828 27 L CB 1.406 43.459 42.059 -0.009 0.000 1.227 27 L HN 1.137 nan 8.230 nan 0.000 0.415 28 S N 5.313 121.028 115.700 0.026 0.000 2.588 28 S HA 0.876 5.346 4.470 -0.000 0.000 0.275 28 S C -0.651 173.995 174.600 0.076 0.000 1.130 28 S CA -0.783 57.459 58.200 0.069 0.000 0.855 28 S CB 1.645 64.906 63.200 0.101 0.000 1.116 28 S HN 0.601 nan 8.310 nan 0.000 0.472 29 I N -0.969 119.662 120.570 0.102 0.000 3.002 29 I HA 0.840 5.009 4.170 -0.000 0.000 0.310 29 I C -1.626 174.622 176.117 0.218 0.000 1.087 29 I CA -1.229 60.144 61.300 0.122 0.000 1.017 29 I CB 1.941 39.979 38.000 0.063 0.000 1.226 29 I HN 0.643 nan 8.210 nan 0.000 0.443 30 F N 2.733 122.712 119.950 0.048 0.000 2.477 30 F HA 0.761 5.288 4.527 -0.000 0.000 0.335 30 F C 0.305 176.139 175.800 0.058 0.000 1.130 30 F CA -0.242 57.788 58.000 0.051 0.000 0.948 30 F CB 1.433 40.454 39.000 0.036 0.000 1.154 30 F HN 0.948 nan 8.300 nan 0.000 0.439 31 G N 5.370 113.827 108.800 -0.571 0.000 3.292 31 G HA2 0.006 3.966 3.960 -0.000 0.000 0.636 31 G HA3 0.006 3.966 3.960 -0.000 0.000 0.636 31 G C -1.494 173.360 174.900 -0.076 0.000 1.069 31 G CA -0.242 44.604 45.100 -0.423 0.000 0.890 31 G HN 1.195 nan 8.290 nan 0.000 0.427 32 H N 1.539 120.512 119.070 -0.163 0.000 3.079 32 H HA 0.673 5.229 4.556 -0.000 0.000 0.356 32 H C -1.161 174.165 175.328 -0.003 0.000 1.221 32 H CA -0.499 55.533 56.048 -0.026 0.000 1.185 32 H CB 2.448 32.263 29.762 0.089 0.000 1.882 32 H HN 0.704 nan 8.280 nan 0.000 0.543 33 Q N 4.524 123.983 119.800 -0.568 0.000 2.285 33 Q HA 0.467 4.807 4.340 -0.000 0.000 0.269 33 Q C -1.546 174.274 176.000 -0.301 0.000 1.030 33 Q CA -0.727 54.902 55.803 -0.289 0.000 0.788 33 Q CB 2.035 30.623 28.738 -0.250 0.000 1.266 33 Q HN 0.588 nan 8.270 nan 0.000 0.438 34 M N 2.534 122.110 119.600 -0.041 0.000 2.535 34 M HA 0.561 5.041 4.480 -0.000 0.000 0.314 34 M C -0.807 175.318 176.300 -0.291 0.000 1.153 34 M CA -0.743 54.456 55.300 -0.169 0.000 0.924 34 M CB 2.584 35.144 32.600 -0.067 0.000 1.710 34 M HN 0.468 nan 8.290 nan 0.000 0.451 35 R N 1.656 121.865 120.500 -0.484 0.000 2.480 35 R HA 0.649 4.989 4.340 -0.000 0.000 0.306 35 R C -2.027 173.938 176.300 -0.558 0.000 0.958 35 R CA -0.287 55.588 56.100 -0.374 0.000 0.861 35 R CB 1.188 31.355 30.300 -0.221 0.000 1.171 35 R HN 0.567 nan 8.270 nan 0.000 0.445 36 F N 3.175 123.143 119.950 0.030 0.000 2.434 36 F HA 0.299 4.826 4.527 -0.000 0.000 0.355 36 F C 0.290 176.153 175.800 0.105 0.000 1.115 36 F CA -0.962 57.091 58.000 0.088 0.000 1.010 36 F CB 1.438 40.534 39.000 0.160 0.000 1.234 36 F HN 0.368 nan 8.300 nan 0.000 0.439 37 N N 3.765 122.586 118.700 0.201 0.000 2.399 37 N HA 0.044 4.784 4.740 -0.000 0.000 0.259 37 N C 0.650 176.275 175.510 0.192 0.000 1.160 37 N CA -0.085 53.062 53.050 0.160 0.000 0.946 37 N CB 0.842 39.389 38.487 0.101 0.000 1.156 37 N HN 0.549 nan 8.380 nan 0.000 0.489 38 L N 3.178 124.519 121.223 0.196 0.000 2.549 38 L HA -0.038 4.302 4.340 -0.000 0.000 0.229 38 L C 2.235 179.219 176.870 0.191 0.000 1.158 38 L CA 0.932 55.897 54.840 0.207 0.000 0.842 38 L CB -0.592 41.571 42.059 0.172 0.000 0.952 38 L HN 0.572 nan 8.230 nan 0.000 0.452 39 Q N -0.314 119.571 119.800 0.142 0.000 2.167 39 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 39 Q C 0.937 177.011 176.000 0.124 0.000 0.970 39 Q CA 1.056 56.931 55.803 0.120 0.000 0.855 39 Q CB -0.088 28.704 28.738 0.090 0.000 0.911 39 Q HN 0.546 nan 8.270 nan 0.000 0.438 40 D N 0.198 120.675 120.400 0.129 0.000 2.352 40 D HA 0.176 4.816 4.640 -0.000 0.000 0.232 40 D C 0.722 177.105 176.300 0.137 0.000 1.055 40 D CA 0.758 54.830 54.000 0.120 0.000 0.891 40 D CB 0.135 41.004 40.800 0.114 0.000 0.897 40 D HN 0.256 nan 8.370 nan 0.000 0.529 41 G N 0.554 109.455 108.800 0.168 0.000 2.619 41 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.686 41 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.686 41 G C -0.764 174.276 174.900 0.233 0.000 1.256 41 G CA -1.144 44.068 45.100 0.186 0.000 0.826 41 G HN 0.052 nan 8.290 nan 0.000 0.619 42 F N 2.858 122.817 119.950 0.014 0.000 2.602 42 F HA 0.391 4.917 4.527 -0.000 0.000 0.385 42 F C -0.572 175.194 175.800 -0.057 0.000 1.063 42 F CA -0.808 57.163 58.000 -0.048 0.000 1.233 42 F CB 0.936 39.846 39.000 -0.151 0.000 1.067 42 F HN 0.233 nan 8.300 nan 0.000 0.564 43 P HA 0.048 nan 4.420 nan 0.000 0.220 43 P C -0.614 176.417 177.300 -0.449 0.000 1.778 43 P CA -0.028 62.855 63.100 -0.363 0.000 0.912 43 P CB 0.013 31.372 31.700 -0.570 0.000 1.861 44 L N 2.548 123.600 121.223 -0.285 0.000 2.260 44 L HA 0.168 4.508 4.340 -0.000 0.000 0.289 44 L C 0.366 177.176 176.870 -0.099 0.000 1.057 44 L CA -0.772 53.919 54.840 -0.248 0.000 0.811 44 L CB 0.964 42.887 42.059 -0.226 0.000 1.184 44 L HN -0.050 nan 8.230 nan 0.000 0.429 45 V N 2.500 122.319 119.914 -0.159 0.000 2.720 45 V HA 0.141 4.261 4.120 -0.000 0.000 0.307 45 V C 1.115 177.274 176.094 0.108 0.000 1.071 45 V CA 0.735 62.974 62.300 -0.102 0.000 1.199 45 V CB 0.101 31.733 31.823 -0.317 0.000 0.900 45 V HN 0.989 nan 8.190 nan 0.000 0.494 46 T N -0.967 113.638 114.554 0.085 0.000 2.971 46 T HA -0.001 4.349 4.350 -0.000 0.000 0.252 46 T C 1.331 176.029 174.700 -0.003 0.000 1.022 46 T CA 0.588 62.742 62.100 0.092 0.000 0.980 46 T CB -0.358 68.571 68.868 0.101 0.000 1.044 46 T HN 1.015 nan 8.240 nan 0.000 0.501 47 T N 0.315 114.815 114.554 -0.090 0.000 3.227 47 T HA 0.179 4.529 4.350 -0.000 0.000 0.257 47 T C 0.324 174.953 174.700 -0.118 0.000 1.162 47 T CA -0.059 61.887 62.100 -0.257 0.000 1.051 47 T CB -0.591 68.168 68.868 -0.182 0.000 0.953 47 T HN 0.713 nan 8.240 nan 0.000 0.535 48 K N 0.181 120.566 120.400 -0.025 0.000 2.592 48 K HA 0.239 4.559 4.320 -0.000 0.000 0.259 48 K C -1.332 175.304 176.600 0.060 0.000 0.937 48 K CA -0.785 55.515 56.287 0.022 0.000 0.874 48 K CB 1.569 34.053 32.500 -0.027 0.000 1.339 48 K HN 0.067 nan 8.250 nan 0.000 0.425 49 R N 2.968 123.517 120.500 0.081 0.000 2.537 49 R HA 0.234 4.574 4.340 -0.000 0.000 0.280 49 R C -1.102 175.310 176.300 0.186 0.000 1.058 49 R CA 0.002 56.186 56.100 0.140 0.000 1.057 49 R CB 0.358 30.717 30.300 0.098 0.000 0.973 49 R HN 0.657 nan 8.270 nan 0.000 0.438 50 C N 3.721 123.172 119.300 0.252 0.000 2.379 50 C HA 0.240 4.700 4.460 -0.000 0.000 0.323 50 C C -0.306 174.750 174.990 0.111 0.000 1.262 50 C CA -0.859 58.253 59.018 0.157 0.000 1.581 50 C CB 0.628 28.372 27.740 0.006 0.000 2.221 50 C HN 0.800 nan 8.230 nan 0.000 0.497 51 H N 2.231 121.308 119.070 0.012 0.000 3.145 51 H HA 0.124 4.680 4.556 -0.000 0.000 0.263 51 H C 0.635 175.835 175.328 -0.213 0.000 1.057 51 H CA 0.189 56.221 56.048 -0.026 0.000 1.477 51 H CB 0.333 30.143 29.762 0.081 0.000 1.529 51 H HN 0.706 nan 8.280 nan 0.000 0.508 52 L N 4.658 125.717 121.223 -0.274 0.000 2.375 52 L HA -0.004 4.336 4.340 -0.000 0.000 0.215 52 L C 2.366 179.097 176.870 -0.232 0.000 1.108 52 L CA 0.530 55.199 54.840 -0.286 0.000 0.830 52 L CB -0.048 41.899 42.059 -0.186 0.000 0.959 52 L HN 0.665 nan 8.230 nan 0.000 0.457 53 R N -0.850 119.437 120.500 -0.355 0.000 2.148 53 R HA -0.076 4.264 4.340 -0.000 0.000 0.223 53 R C 2.038 178.209 176.300 -0.215 0.000 1.088 53 R CA 1.422 57.375 56.100 -0.245 0.000 0.985 53 R CB -0.537 29.476 30.300 -0.479 0.000 0.880 53 R HN 0.288 nan 8.270 nan 0.000 0.451 54 S N 0.779 116.281 115.700 -0.330 0.000 2.446 54 S HA 0.062 4.532 4.470 -0.000 0.000 0.225 54 S C 1.990 176.543 174.600 -0.078 0.000 1.016 54 S CA 0.420 58.566 58.200 -0.091 0.000 0.943 54 S CB -0.251 63.037 63.200 0.146 0.000 0.786 54 S HN 0.298 nan 8.310 nan 0.000 0.508 55 I N 1.276 121.700 120.570 -0.244 0.000 2.353 55 I HA -0.039 4.131 4.170 -0.000 0.000 0.248 55 I C 2.245 178.253 176.117 -0.182 0.000 1.119 55 I CA 1.067 62.208 61.300 -0.265 0.000 1.417 55 I CB -0.299 37.434 38.000 -0.444 0.000 1.078 55 I HN 0.266 nan 8.210 nan 0.000 0.421 56 I N 0.010 120.485 120.570 -0.159 0.000 2.277 56 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 56 I C 2.468 178.524 176.117 -0.103 0.000 1.094 56 I CA 1.383 62.576 61.300 -0.178 0.000 1.393 56 I CB -0.513 37.430 38.000 -0.096 0.000 1.078 56 I HN 0.196 nan 8.210 nan 0.000 0.417 57 H N 0.311 119.369 119.070 -0.019 0.000 2.387 57 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 57 H C 2.168 177.587 175.328 0.152 0.000 1.090 57 H CA 1.755 57.868 56.048 0.108 0.000 1.332 57 H CB 0.028 29.770 29.762 -0.033 0.000 1.386 57 H HN 0.332 nan 8.280 nan 0.000 0.516 58 E N 0.388 120.659 120.200 0.118 0.000 2.038 58 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 58 E C 2.073 178.456 176.600 -0.361 0.000 1.000 58 E CA 1.104 57.506 56.400 0.004 0.000 0.803 58 E CB -0.137 29.555 29.700 -0.014 0.000 0.750 58 E HN 0.292 nan 8.360 nan 0.000 0.448 59 L N 1.172 122.230 121.223 -0.275 0.000 2.013 59 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 59 L C 2.242 179.099 176.870 -0.021 0.000 1.073 59 L CA 1.696 56.440 54.840 -0.160 0.000 0.753 59 L CB -0.539 41.445 42.059 -0.125 0.000 0.890 59 L HN 0.278 nan 8.230 nan 0.000 0.432 60 L N -2.326 118.897 121.223 -0.000 0.000 2.201 60 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 60 L C 2.341 179.231 176.870 0.034 0.000 1.105 60 L CA 1.085 55.962 54.840 0.062 0.000 0.775 60 L CB -0.828 41.285 42.059 0.089 0.000 0.913 60 L HN 0.522 nan 8.230 nan 0.000 0.440 61 W N 1.099 122.265 121.300 -0.223 0.000 2.381 61 W HA -0.180 4.480 4.660 0.001 0.000 0.301 61 W C 2.169 178.620 176.519 -0.114 0.000 1.205 61 W CA 1.051 58.210 57.345 -0.309 0.000 1.285 61 W CB -0.468 28.887 29.460 -0.174 0.000 1.133 61 W HN -0.022 nan 8.180 nan 0.000 0.521 62 F N 0.807 120.607 119.950 -0.249 0.000 2.046 62 F HA -0.211 4.316 4.527 0.000 0.000 0.297 62 F C 2.428 178.135 175.800 -0.155 0.000 1.123 62 F CA 1.615 59.308 58.000 -0.511 0.000 1.199 62 F CB -1.631 36.944 39.000 -0.709 0.000 0.972 62 F HN -0.188 nan 8.300 nan 0.000 0.474 63 L N -0.268 121.148 121.223 0.321 0.000 2.263 63 L HA -0.239 4.101 4.340 -0.000 0.000 0.216 63 L C 2.165 179.254 176.870 0.363 0.000 1.111 63 L CA 0.972 56.067 54.840 0.425 0.000 0.773 63 L CB -0.623 41.647 42.059 0.352 0.000 0.906 63 L HN 0.242 nan 8.230 nan 0.000 0.439 64 Q N -0.207 119.688 119.800 0.158 0.000 2.424 64 Q HA 0.104 4.444 4.340 -0.000 0.000 0.204 64 Q C 1.510 177.517 176.000 0.011 0.000 0.933 64 Q CA 0.853 56.703 55.803 0.078 0.000 0.929 64 Q CB 0.210 28.944 28.738 -0.007 0.000 1.037 64 Q HN 0.520 nan 8.270 nan 0.000 0.511 65 G N 2.152 110.947 108.800 -0.009 0.000 2.182 65 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 65 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 65 G C -0.667 174.156 174.900 -0.128 0.000 1.042 65 G CA 0.333 45.399 45.100 -0.057 0.000 0.775 65 G HN 0.351 nan 8.290 nan 0.000 0.501 66 D N -0.540 119.723 120.400 -0.228 0.000 2.193 66 D HA 0.640 5.280 4.640 -0.000 0.000 0.244 66 D C 1.605 177.706 176.300 -0.332 0.000 1.064 66 D CA 0.380 54.291 54.000 -0.147 0.000 0.845 66 D CB 1.027 41.891 40.800 0.108 0.000 1.148 66 D HN 0.207 nan 8.370 nan 0.000 0.464 67 T N 0.125 114.660 114.554 -0.030 0.000 3.010 67 T HA 0.155 4.505 4.350 -0.000 0.000 0.257 67 T C 0.646 175.548 174.700 0.337 0.000 1.020 67 T CA -0.479 61.621 62.100 0.001 0.000 0.938 67 T CB -0.062 68.765 68.868 -0.069 0.000 1.049 67 T HN 0.241 nan 8.240 nan 0.000 0.522 68 N N 2.122 121.064 118.700 0.404 0.000 2.479 68 N HA 0.232 4.972 4.740 -0.000 0.000 0.285 68 N C 0.997 176.694 175.510 0.312 0.000 1.075 68 N CA -0.496 52.747 53.050 0.322 0.000 0.967 68 N CB 1.510 40.122 38.487 0.210 0.000 1.137 68 N HN 0.495 nan 8.380 nan 0.000 0.472 69 I N 0.945 121.570 120.570 0.091 0.000 3.605 69 I HA 0.108 4.278 4.170 -0.000 0.000 0.301 69 I C 1.479 177.430 176.117 -0.277 0.000 1.267 69 I CA -0.024 61.119 61.300 -0.262 0.000 1.236 69 I CB -0.180 37.654 38.000 -0.276 0.000 1.010 69 I HN 0.352 nan 8.210 nan 0.000 0.491 70 A N 2.007 124.828 122.820 0.003 0.000 1.851 70 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 70 A C 2.261 179.851 177.584 0.010 0.000 1.195 70 A CA 2.021 54.116 52.037 0.096 0.000 0.622 70 A CB -1.272 17.811 19.000 0.139 0.000 0.831 70 A HN 0.669 nan 8.150 nan 0.000 0.444 71 Y N 0.767 121.018 120.300 -0.080 0.000 2.102 71 Y HA -0.268 4.282 4.550 0.000 0.000 0.280 71 Y C 1.954 177.723 175.900 -0.218 0.000 1.178 71 Y CA 2.171 60.217 58.100 -0.089 0.000 1.146 71 Y CB -0.427 38.031 38.460 -0.003 0.000 0.968 71 Y HN 0.231 nan 8.280 nan 0.000 0.504 72 L N -0.851 120.079 121.223 -0.489 0.000 2.131 72 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 72 L C 2.469 179.056 176.870 -0.473 0.000 1.092 72 L CA 1.178 55.668 54.840 -0.583 0.000 0.759 72 L CB -0.738 40.941 42.059 -0.635 0.000 0.903 72 L HN 0.372 nan 8.230 nan 0.000 0.435 73 H N -0.435 118.465 119.070 -0.284 0.000 2.307 73 H HA -0.152 4.404 4.556 0.000 0.000 0.303 73 H C 2.098 177.275 175.328 -0.252 0.000 1.073 73 H CA 1.322 57.244 56.048 -0.211 0.000 1.338 73 H CB -0.109 29.576 29.762 -0.129 0.000 1.389 73 H HN 0.219 nan 8.280 nan 0.000 0.503 74 E N 0.954 121.074 120.200 -0.134 0.000 2.253 74 E HA -0.197 4.153 4.350 -0.000 0.000 0.202 74 E C 0.387 176.813 176.600 -0.290 0.000 1.014 74 E CA 1.437 57.724 56.400 -0.187 0.000 0.823 74 E CB -0.081 29.494 29.700 -0.208 0.000 0.736 74 E HN 0.422 nan 8.360 nan 0.000 0.478 75 N N -0.457 117.965 118.700 -0.464 0.000 2.351 75 N HA 0.226 4.966 4.740 -0.000 0.000 0.254 75 N C -1.155 174.067 175.510 -0.479 0.000 1.241 75 N CA 0.047 52.738 53.050 -0.598 0.000 0.883 75 N CB 0.322 38.088 38.487 -1.201 0.000 1.202 75 N HN 0.120 nan 8.380 nan 0.000 0.512 76 N N -0.064 118.474 118.700 -0.271 0.000 2.714 76 N HA -0.150 4.590 4.740 -0.000 0.000 0.253 76 N C -1.412 174.021 175.510 -0.130 0.000 1.024 76 N CA 0.062 53.022 53.050 -0.150 0.000 0.726 76 N CB -0.696 37.724 38.487 -0.111 0.000 0.908 76 N HN -0.027 nan 8.380 nan 0.000 0.542 77 V N 1.051 120.864 119.914 -0.168 0.000 2.407 77 V HA 0.366 4.486 4.120 -0.000 0.000 0.291 77 V C 0.836 176.876 176.094 -0.090 0.000 1.018 77 V CA -0.238 61.992 62.300 -0.116 0.000 0.842 77 V CB 1.635 33.344 31.823 -0.191 0.000 0.996 77 V HN 0.379 nan 8.190 nan 0.000 0.426 78 T N 0.947 115.493 114.554 -0.014 0.000 3.313 78 T HA 0.312 4.662 4.350 -0.000 0.000 0.263 78 T C 0.934 175.642 174.700 0.012 0.000 0.983 78 T CA -0.107 61.996 62.100 0.006 0.000 0.963 78 T CB -0.360 68.525 68.868 0.027 0.000 1.141 78 T HN 0.594 nan 8.240 nan 0.000 0.526 79 I N -4.343 116.221 120.570 -0.009 0.000 3.228 79 I HA 0.444 4.614 4.170 -0.000 0.000 0.279 79 I C 0.616 176.665 176.117 -0.113 0.000 1.221 79 I CA -0.320 60.922 61.300 -0.097 0.000 1.458 79 I CB -0.055 37.835 38.000 -0.183 0.000 1.105 79 I HN 0.228 nan 8.210 nan 0.000 0.445 80 W N 2.212 123.624 121.300 0.186 0.000 2.159 80 W HA 0.329 4.989 4.660 0.000 0.000 0.375 80 W C 0.747 177.406 176.519 0.233 0.000 0.794 80 W CA -0.672 56.864 57.345 0.318 0.000 2.716 80 W CB 0.395 29.980 29.460 0.209 0.000 1.583 80 W HN 0.007 nan 8.180 nan 0.000 0.702 81 D N 0.061 120.647 120.400 0.310 0.000 2.259 81 D HA -0.065 4.575 4.640 -0.000 0.000 0.216 81 D C 1.061 177.399 176.300 0.065 0.000 0.961 81 D CA 0.989 55.094 54.000 0.174 0.000 0.878 81 D CB 0.032 40.896 40.800 0.107 0.000 1.009 81 D HN 0.300 nan 8.370 nan 0.000 0.490 82 E N -0.294 119.802 120.200 -0.173 0.000 2.482 82 E HA -0.079 4.271 4.350 -0.000 0.000 0.200 82 E C 0.633 176.783 176.600 -0.750 0.000 1.147 82 E CA 0.255 56.304 56.400 -0.585 0.000 0.912 82 E CB -0.000 29.076 29.700 -1.040 0.000 0.938 82 E HN 0.426 nan 8.360 nan 0.000 0.519 83 W N -0.904 120.514 121.300 0.197 0.000 1.807 83 W HA 0.411 5.071 4.660 0.000 0.000 0.251 83 W C 0.138 176.757 176.519 0.168 0.000 0.848 83 W CA -0.537 56.934 57.345 0.209 0.000 1.157 83 W CB 0.106 29.770 29.460 0.339 0.000 0.992 83 W HN -0.096 nan 8.180 nan 0.000 0.506 84 A N 2.034 125.039 122.820 0.308 0.000 2.316 84 A HA 0.415 4.735 4.320 -0.000 0.000 0.284 84 A C 0.342 178.012 177.584 0.143 0.000 1.115 84 A CA -0.051 52.119 52.037 0.221 0.000 0.812 84 A CB 0.454 19.578 19.000 0.208 0.000 1.064 84 A HN 0.141 nan 8.150 nan 0.000 0.489 85 D N 0.538 121.009 120.400 0.118 0.000 2.289 85 D HA 0.000 4.640 4.640 -0.000 0.000 0.266 85 D C 0.962 177.305 176.300 0.070 0.000 1.243 85 D CA 0.320 54.369 54.000 0.082 0.000 1.019 85 D CB 0.012 40.852 40.800 0.067 0.000 1.126 85 D HN 0.631 nan 8.370 nan 0.000 0.541 86 E N -1.014 119.216 120.200 0.051 0.000 2.110 86 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 86 E C 1.188 177.818 176.600 0.049 0.000 0.988 86 E CA 1.111 57.536 56.400 0.041 0.000 0.804 86 E CB -0.095 29.623 29.700 0.029 0.000 0.745 86 E HN 0.390 nan 8.360 nan 0.000 0.458 87 N N -1.055 117.678 118.700 0.055 0.000 2.463 87 N HA 0.073 4.813 4.740 -0.000 0.000 0.181 87 N C 0.836 176.397 175.510 0.085 0.000 1.078 87 N CA 0.940 54.026 53.050 0.060 0.000 0.902 87 N CB 0.939 39.458 38.487 0.053 0.000 0.970 87 N HN 0.316 nan 8.380 nan 0.000 0.451 88 G N -0.535 108.325 108.800 0.100 0.000 2.176 88 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.232 88 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.232 88 G C -0.532 174.450 174.900 0.136 0.000 0.986 88 G CA -0.251 44.928 45.100 0.131 0.000 0.643 88 G HN 0.244 nan 8.290 nan 0.000 0.522 89 D N -0.078 120.390 120.400 0.113 0.000 2.362 89 D HA 0.435 5.075 4.640 -0.000 0.000 0.242 89 D C 1.469 177.837 176.300 0.113 0.000 1.132 89 D CA 0.074 54.139 54.000 0.107 0.000 0.907 89 D CB 1.254 42.096 40.800 0.070 0.000 1.195 89 D HN 0.173 nan 8.370 nan 0.000 0.429 90 L N 0.551 121.832 121.223 0.097 0.000 2.781 90 L HA 0.253 4.593 4.340 -0.000 0.000 0.245 90 L C 1.123 177.985 176.870 -0.014 0.000 1.118 90 L CA 0.092 54.974 54.840 0.070 0.000 0.918 90 L CB 0.340 42.428 42.059 0.049 0.000 1.246 90 L HN 0.651 nan 8.230 nan 0.000 0.526 91 G N 1.221 110.004 108.800 -0.029 0.000 2.592 91 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.684 91 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.684 91 G C -2.713 172.111 174.900 -0.127 0.000 1.291 91 G CA -0.745 44.310 45.100 -0.075 0.000 0.891 91 G HN -0.099 nan 8.290 nan 0.000 0.544 92 P HA 0.309 nan 4.420 nan 0.000 0.231 92 P C 1.115 178.256 177.300 -0.265 0.000 1.756 92 P CA 0.555 63.544 63.100 -0.186 0.000 0.990 92 P CB -0.384 31.211 31.700 -0.176 0.000 1.973 93 V N -1.113 118.614 119.914 -0.312 0.000 3.815 93 V HA 0.009 4.129 4.120 -0.000 0.000 0.269 93 V C 1.641 177.449 176.094 -0.477 0.000 0.928 93 V CA -0.194 61.824 62.300 -0.470 0.000 0.912 93 V CB -1.260 30.235 31.823 -0.547 0.000 1.227 93 V HN 0.086 nan 8.190 nan 0.000 0.404 94 Y N 1.464 121.451 120.300 -0.521 0.000 1.949 94 Y HA -0.302 4.248 4.550 -0.000 0.000 0.232 94 Y C 2.804 178.165 175.900 -0.899 0.000 1.205 94 Y CA 2.894 60.500 58.100 -0.824 0.000 1.037 94 Y CB -1.870 35.735 38.460 -1.425 0.000 0.849 94 Y HN 0.760 nan 8.280 nan 0.000 0.517 95 G N -0.808 107.590 108.800 -0.670 0.000 2.513 95 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.219 95 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.219 95 G C 1.654 176.434 174.900 -0.200 0.000 1.160 95 G CA 1.713 46.536 45.100 -0.462 0.000 0.767 95 G HN 0.339 nan 8.290 nan 0.000 0.571 96 K N 0.302 120.582 120.400 -0.199 0.000 2.026 96 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 96 K C 2.631 179.241 176.600 0.015 0.000 1.048 96 K CA 1.440 57.669 56.287 -0.096 0.000 0.929 96 K CB -0.330 32.089 32.500 -0.135 0.000 0.713 96 K HN 0.270 nan 8.250 nan 0.000 0.439 97 Q N -0.921 118.897 119.800 0.029 0.000 2.167 97 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 97 Q C 2.010 178.305 176.000 0.491 0.000 0.970 97 Q CA 1.131 57.072 55.803 0.229 0.000 0.855 97 Q CB -0.401 28.465 28.738 0.213 0.000 0.911 97 Q HN 0.399 nan 8.270 nan 0.000 0.438 98 W N 1.363 122.757 121.300 0.156 0.000 2.379 98 W HA -0.045 4.615 4.660 -0.000 0.000 0.307 98 W C 2.108 178.729 176.519 0.171 0.000 1.200 98 W CA 0.608 58.061 57.345 0.180 0.000 1.297 98 W CB -0.266 29.302 29.460 0.180 0.000 1.140 98 W HN 0.112 nan 8.180 nan 0.000 0.507 99 R N -0.706 120.020 120.500 0.377 0.000 2.223 99 R HA 0.298 4.638 4.340 -0.000 0.000 0.198 99 R C 0.302 176.697 176.300 0.159 0.000 0.984 99 R CA 0.890 57.130 56.100 0.233 0.000 1.018 99 R CB -0.465 29.921 30.300 0.143 0.000 0.945 99 R HN 0.003 nan 8.270 nan 0.000 0.479 100 A N 0.457 123.384 122.820 0.179 0.000 3.307 100 A HA 0.135 4.455 4.320 -0.000 0.000 0.289 100 A C -1.304 176.467 177.584 0.313 0.000 1.138 100 A CA -0.698 51.451 52.037 0.187 0.000 0.860 100 A CB -0.072 18.909 19.000 -0.033 0.000 1.318 100 A HN 0.302 nan 8.150 nan 0.000 0.551 101 W N 4.971 126.359 121.300 0.148 0.000 2.469 101 W HA 0.281 4.940 4.660 -0.000 0.000 0.321 101 W C -2.803 173.789 176.519 0.122 0.000 1.415 101 W CA -1.632 55.782 57.345 0.115 0.000 1.308 101 W CB 0.914 30.425 29.460 0.085 0.000 1.368 101 W HN 0.383 nan 8.180 nan 0.000 0.546 102 P HA 0.034 nan 4.420 nan 0.000 0.281 102 P C 0.183 177.497 177.300 0.023 0.000 1.286 102 P CA 0.214 63.306 63.100 -0.013 0.000 0.772 102 P CB 0.923 32.586 31.700 -0.061 0.000 0.862 103 T N 1.522 116.102 114.554 0.042 0.000 2.849 103 T HA 0.297 4.647 4.350 -0.000 0.000 0.284 103 T C -1.635 173.069 174.700 0.007 0.000 1.004 103 T CA -1.667 60.490 62.100 0.096 0.000 1.021 103 T CB -0.175 68.732 68.868 0.065 0.000 1.013 103 T HN 0.128 nan 8.240 nan 0.000 0.527 104 P HA 0.070 nan 4.420 nan 0.000 0.234 104 P C 0.448 177.740 177.300 -0.013 0.000 1.167 104 P CA 0.614 63.717 63.100 0.005 0.000 0.763 104 P CB 0.018 31.732 31.700 0.023 0.000 0.835 105 D N -2.317 118.071 120.400 -0.021 0.000 2.696 105 D HA 0.194 4.834 4.640 -0.000 0.000 0.269 105 D C 1.197 177.469 176.300 -0.047 0.000 1.319 105 D CA -0.037 53.948 54.000 -0.026 0.000 0.826 105 D CB -0.123 40.670 40.800 -0.012 0.000 1.086 105 D HN 0.148 nan 8.370 nan 0.000 0.481 106 G N 1.531 110.279 108.800 -0.086 0.000 2.383 106 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.229 106 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.229 106 G C 0.582 175.351 174.900 -0.218 0.000 1.089 106 G CA -0.035 44.992 45.100 -0.121 0.000 0.640 106 G HN 0.473 nan 8.290 nan 0.000 0.510 107 R N 0.793 121.205 120.500 -0.146 0.000 2.827 107 R HA 0.516 4.856 4.340 -0.000 0.000 0.269 107 R C -0.100 176.044 176.300 -0.260 0.000 1.048 107 R CA 0.159 56.190 56.100 -0.115 0.000 1.173 107 R CB 0.212 30.499 30.300 -0.021 0.000 1.070 107 R HN 0.495 nan 8.270 nan 0.000 0.498 108 H N 0.184 119.294 119.070 0.067 0.000 2.690 108 H HA 0.427 4.983 4.556 0.000 0.000 0.368 108 H C -0.464 174.924 175.328 0.100 0.000 1.150 108 H CA -0.688 55.416 56.048 0.093 0.000 1.174 108 H CB 1.827 31.628 29.762 0.066 0.000 1.684 108 H HN 0.320 nan 8.280 nan 0.000 0.538 109 I N 1.797 122.531 120.570 0.274 0.000 2.436 109 I HA 0.041 4.210 4.170 -0.000 0.000 0.289 109 I C -0.120 176.110 176.117 0.189 0.000 1.010 109 I CA -0.636 60.770 61.300 0.178 0.000 1.098 109 I CB 1.805 39.868 38.000 0.104 0.000 1.266 109 I HN 0.396 nan 8.210 nan 0.000 0.434 110 D N 5.979 126.459 120.400 0.133 0.000 2.456 110 D HA 0.146 4.786 4.640 -0.000 0.000 0.219 110 D C 0.825 177.199 176.300 0.123 0.000 1.126 110 D CA -0.009 54.077 54.000 0.142 0.000 0.890 110 D CB 1.013 41.879 40.800 0.110 0.000 1.025 110 D HN 0.507 nan 8.370 nan 0.000 0.511 111 Q N 2.578 122.454 119.800 0.126 0.000 2.170 111 Q HA -0.111 4.229 4.340 -0.000 0.000 0.203 111 Q C 1.653 177.676 176.000 0.040 0.000 0.976 111 Q CA 0.791 56.614 55.803 0.034 0.000 0.858 111 Q CB 0.467 29.192 28.738 -0.021 0.000 0.907 111 Q HN 0.601 nan 8.270 nan 0.000 0.433 112 I N 0.290 120.945 120.570 0.142 0.000 2.202 112 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 112 I C 2.163 178.373 176.117 0.154 0.000 1.091 112 I CA 1.433 62.825 61.300 0.154 0.000 1.368 112 I CB -1.459 36.734 38.000 0.322 0.000 1.058 112 I HN 0.164 nan 8.210 nan 0.000 0.410 113 T N 0.894 115.605 114.554 0.262 0.000 2.720 113 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 113 T C 1.922 176.675 174.700 0.087 0.000 1.037 113 T CA 2.130 64.358 62.100 0.213 0.000 1.144 113 T CB -0.370 68.622 68.868 0.207 0.000 0.864 113 T HN 0.351 nan 8.240 nan 0.000 0.444 114 T N 1.854 116.443 114.554 0.059 0.000 2.665 114 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 114 T C 2.144 176.836 174.700 -0.014 0.000 1.035 114 T CA 1.193 63.300 62.100 0.011 0.000 1.151 114 T CB -0.630 68.230 68.868 -0.014 0.000 0.862 114 T HN 0.157 nan 8.240 nan 0.000 0.438 115 V N 1.606 121.506 119.914 -0.024 0.000 2.295 115 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 115 V C 2.543 178.580 176.094 -0.094 0.000 1.049 115 V CA 1.135 63.403 62.300 -0.053 0.000 1.024 115 V CB -0.652 31.148 31.823 -0.038 0.000 0.648 115 V HN 0.361 nan 8.190 nan 0.000 0.447 116 L N 0.481 121.654 121.223 -0.082 0.000 2.013 116 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 116 L C 2.165 178.998 176.870 -0.061 0.000 1.073 116 L CA 2.280 57.063 54.840 -0.093 0.000 0.753 116 L CB -1.636 40.391 42.059 -0.053 0.000 0.890 116 L HN 0.497 nan 8.230 nan 0.000 0.432 117 N N -1.367 117.316 118.700 -0.028 0.000 2.270 117 N HA -0.179 4.561 4.740 -0.000 0.000 0.181 117 N C 1.686 177.176 175.510 -0.033 0.000 1.016 117 N CA 0.628 53.666 53.050 -0.020 0.000 0.870 117 N CB 0.075 38.561 38.487 -0.001 0.000 0.979 117 N HN 0.488 nan 8.380 nan 0.000 0.431 118 Q N 0.621 120.396 119.800 -0.040 0.000 2.079 118 Q HA -0.035 4.305 4.340 -0.000 0.000 0.200 118 Q C 1.979 177.947 176.000 -0.053 0.000 0.974 118 Q CA 0.837 56.616 55.803 -0.041 0.000 0.840 118 Q CB 0.005 28.721 28.738 -0.037 0.000 0.898 118 Q HN 0.408 nan 8.270 nan 0.000 0.430 119 L N 0.425 121.601 121.223 -0.077 0.000 2.201 119 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 119 L C 1.997 178.823 176.870 -0.073 0.000 1.105 119 L CA 1.152 55.936 54.840 -0.093 0.000 0.775 119 L CB -0.100 41.866 42.059 -0.155 0.000 0.913 119 L HN 0.134 nan 8.230 nan 0.000 0.440 120 K N -0.605 119.759 120.400 -0.059 0.000 2.284 120 K HA 0.050 4.370 4.320 -0.000 0.000 0.198 120 K C 1.152 177.731 176.600 -0.035 0.000 1.048 120 K CA 0.703 56.964 56.287 -0.044 0.000 0.987 120 K CB 0.225 32.704 32.500 -0.035 0.000 0.800 120 K HN 0.272 nan 8.250 nan 0.000 0.486 121 N N -0.022 118.658 118.700 -0.033 0.000 2.273 121 N HA -0.030 4.710 4.740 -0.000 0.000 0.192 121 N C -0.622 174.870 175.510 -0.029 0.000 1.132 121 N CA 0.263 53.297 53.050 -0.027 0.000 0.887 121 N CB 0.882 39.357 38.487 -0.020 0.000 1.048 121 N HN -0.043 nan 8.380 nan 0.000 0.490 122 D N -0.190 120.189 120.400 -0.035 0.000 2.968 122 D HA 0.159 4.799 4.640 -0.000 0.000 0.301 122 D C -2.095 174.178 176.300 -0.045 0.000 1.226 122 D CA -1.668 52.311 54.000 -0.036 0.000 0.746 122 D CB 0.896 41.678 40.800 -0.030 0.000 1.278 122 D HN -0.072 nan 8.370 nan 0.000 0.544 123 P HA -0.047 nan 4.420 nan 0.000 0.222 123 P C 0.423 177.665 177.300 -0.097 0.000 1.147 123 P CA 0.697 63.753 63.100 -0.073 0.000 0.790 123 P CB 0.517 32.171 31.700 -0.077 0.000 0.780 124 D N -0.335 120.014 120.400 -0.085 0.000 2.355 124 D HA -0.016 4.624 4.640 -0.000 0.000 0.218 124 D C 0.899 177.161 176.300 -0.065 0.000 1.004 124 D CA 0.393 54.334 54.000 -0.097 0.000 0.880 124 D CB -0.154 40.604 40.800 -0.069 0.000 0.911 124 D HN 0.131 nan 8.370 nan 0.000 0.528 125 S N 0.442 116.115 115.700 -0.044 0.000 2.561 125 S HA -0.042 4.428 4.470 -0.000 0.000 0.294 125 S C 1.056 175.658 174.600 0.003 0.000 1.294 125 S CA 0.046 58.234 58.200 -0.020 0.000 1.055 125 S CB 0.587 63.775 63.200 -0.019 0.000 0.819 125 S HN 0.119 nan 8.310 nan 0.000 0.503 126 R N 2.473 122.984 120.500 0.019 0.000 2.507 126 R HA 0.234 4.574 4.340 -0.000 0.000 0.298 126 R C 0.609 176.929 176.300 0.032 0.000 0.999 126 R CA -0.011 56.120 56.100 0.051 0.000 1.082 126 R CB 0.291 30.622 30.300 0.053 0.000 1.246 126 R HN 0.545 nan 8.270 nan 0.000 0.553 127 R N 0.483 120.988 120.500 0.008 0.000 2.629 127 R HA 0.290 4.630 4.340 -0.000 0.000 0.386 127 R C -0.243 176.032 176.300 -0.042 0.000 1.071 127 R CA -0.159 55.929 56.100 -0.020 0.000 1.104 127 R CB 0.639 30.922 30.300 -0.028 0.000 1.370 127 R HN 0.049 nan 8.270 nan 0.000 0.574 128 I N 2.383 122.948 120.570 -0.008 0.000 2.278 128 I HA 0.184 4.354 4.170 -0.000 0.000 0.300 128 I C -0.173 175.913 176.117 -0.051 0.000 1.174 128 I CA 0.420 61.727 61.300 0.012 0.000 1.347 128 I CB -0.032 38.030 38.000 0.103 0.000 1.473 128 I HN 0.047 nan 8.210 nan 0.000 0.595 129 I N 5.422 125.877 120.570 -0.192 0.000 2.730 129 I HA 0.486 4.656 4.170 -0.000 0.000 0.298 129 I C -0.766 175.024 176.117 -0.545 0.000 1.089 129 I CA -1.064 59.967 61.300 -0.449 0.000 1.041 129 I CB 2.907 40.604 38.000 -0.505 0.000 1.235 129 I HN 0.110 nan 8.210 nan 0.000 0.423 130 V N 3.371 122.749 119.914 -0.894 0.000 2.577 130 V HA 0.682 4.802 4.120 -0.000 0.000 0.303 130 V C -1.005 174.612 176.094 -0.794 0.000 1.042 130 V CA -0.014 61.792 62.300 -0.823 0.000 0.872 130 V CB 1.858 33.080 31.823 -1.001 0.000 0.998 130 V HN 0.759 nan 8.190 nan 0.000 0.423 131 S N 4.499 120.017 115.700 -0.303 0.000 2.503 131 S HA 0.834 5.304 4.470 -0.000 0.000 0.301 131 S C 0.685 175.590 174.600 0.507 0.000 1.087 131 S CA 0.077 58.346 58.200 0.115 0.000 1.042 131 S CB 1.932 65.302 63.200 0.284 0.000 1.043 131 S HN 1.747 nan 8.310 nan 0.000 0.489 132 A N 4.051 127.244 122.820 0.621 0.000 2.390 132 A HA 0.264 4.584 4.320 -0.000 0.000 0.232 132 A C 0.488 178.327 177.584 0.425 0.000 1.233 132 A CA -0.459 51.919 52.037 0.568 0.000 0.907 132 A CB 0.004 19.361 19.000 0.596 0.000 0.967 132 A HN 0.863 nan 8.150 nan 0.000 0.512 133 W N 2.255 123.775 121.300 0.367 0.000 1.664 133 W HA 0.212 4.872 4.660 -0.000 0.000 0.428 133 W C -0.263 176.406 176.519 0.249 0.000 0.726 133 W CA -0.522 56.966 57.345 0.238 0.000 1.774 133 W CB -0.408 29.191 29.460 0.232 0.000 1.801 133 W HN 0.431 nan 8.180 nan 0.000 0.243 134 N N 2.425 121.018 118.700 -0.178 0.000 2.555 134 N HA 0.052 4.792 4.740 -0.000 0.000 0.244 134 N C 1.130 176.400 175.510 -0.399 0.000 1.114 134 N CA -0.277 52.499 53.050 -0.456 0.000 0.963 134 N CB 0.797 38.602 38.487 -1.137 0.000 1.276 134 N HN 0.027 nan 8.380 nan 0.000 0.510 135 V N 3.342 123.141 119.914 -0.192 0.000 2.313 135 V HA -0.289 3.831 4.120 -0.000 0.000 0.253 135 V C 2.353 178.335 176.094 -0.187 0.000 1.070 135 V CA 2.339 64.531 62.300 -0.180 0.000 1.057 135 V CB -0.828 31.024 31.823 0.047 0.000 0.653 135 V HN 0.853 nan 8.190 nan 0.000 0.450 136 G N -1.205 107.499 108.800 -0.161 0.000 2.535 136 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 136 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 136 G C 1.140 175.919 174.900 -0.202 0.000 1.122 136 G CA 0.753 45.761 45.100 -0.153 0.000 0.769 136 G HN 0.645 nan 8.290 nan 0.000 0.549 137 E N -0.710 119.319 120.200 -0.284 0.000 2.759 137 E HA 0.224 4.574 4.350 -0.000 0.000 0.220 137 E C 1.785 178.210 176.600 -0.291 0.000 0.974 137 E CA -0.308 55.929 56.400 -0.273 0.000 1.148 137 E CB 0.359 29.871 29.700 -0.313 0.000 1.059 137 E HN 0.300 nan 8.360 nan 0.000 0.493 138 L N 1.884 122.905 121.223 -0.337 0.000 2.127 138 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 138 L C 2.150 178.880 176.870 -0.233 0.000 1.089 138 L CA 1.616 56.233 54.840 -0.370 0.000 0.757 138 L CB -0.444 41.342 42.059 -0.456 0.000 0.899 138 L HN 0.207 nan 8.230 nan 0.000 0.434 139 D N -0.189 120.110 120.400 -0.167 0.000 2.269 139 D HA -0.179 4.461 4.640 -0.000 0.000 0.208 139 D C 1.540 177.783 176.300 -0.095 0.000 0.963 139 D CA 0.949 54.886 54.000 -0.106 0.000 0.864 139 D CB -0.235 40.519 40.800 -0.076 0.000 0.936 139 D HN 0.235 nan 8.370 nan 0.000 0.505 140 K N -0.678 119.649 120.400 -0.122 0.000 2.458 140 K HA 0.214 4.534 4.320 -0.000 0.000 0.194 140 K C 0.437 176.969 176.600 -0.113 0.000 1.024 140 K CA -0.034 56.191 56.287 -0.103 0.000 1.108 140 K CB 0.173 32.605 32.500 -0.112 0.000 0.846 140 K HN 0.211 nan 8.250 nan 0.000 0.518 141 M N -0.407 119.109 119.600 -0.140 0.000 2.363 141 M HA 0.235 4.715 4.480 -0.000 0.000 0.343 141 M C 1.006 177.258 176.300 -0.080 0.000 1.165 141 M CA -0.367 54.842 55.300 -0.152 0.000 1.046 141 M CB 1.732 34.185 32.600 -0.245 0.000 1.648 141 M HN -0.012 nan 8.290 nan 0.000 0.452 142 A N 2.678 125.473 122.820 -0.043 0.000 2.015 142 A HA 0.128 4.448 4.320 -0.000 0.000 0.219 142 A C 0.383 178.007 177.584 0.066 0.000 1.163 142 A CA 1.312 53.390 52.037 0.067 0.000 0.646 142 A CB 0.132 19.226 19.000 0.156 0.000 0.806 142 A HN 0.597 nan 8.150 nan 0.000 0.448 143 L N -1.937 119.252 121.223 -0.056 0.000 2.588 143 L HA 0.610 4.950 4.340 -0.000 0.000 0.263 143 L C -0.169 176.615 176.870 -0.143 0.000 0.935 143 L CA -0.180 54.616 54.840 -0.073 0.000 0.891 143 L CB 1.389 43.357 42.059 -0.151 0.000 1.318 143 L HN 0.204 nan 8.230 nan 0.000 0.409 144 A N 5.417 128.188 122.820 -0.083 0.000 2.511 144 A HA 0.558 4.878 4.320 -0.000 0.000 0.242 144 A C -2.299 175.259 177.584 -0.043 0.000 1.069 144 A CA -0.738 51.225 52.037 -0.124 0.000 0.763 144 A CB -0.757 18.241 19.000 -0.003 0.000 1.001 144 A HN 0.572 nan 8.150 nan 0.000 0.498 145 P HA 0.048 nan 4.420 nan 0.000 0.263 145 P C 0.271 177.757 177.300 0.310 0.000 1.175 145 P CA -0.137 62.907 63.100 -0.094 0.000 0.761 145 P CB 0.429 32.122 31.700 -0.012 0.000 0.794 146 C N 1.429 120.935 119.300 0.343 0.000 2.611 146 C HA 0.008 4.468 4.460 -0.000 0.000 0.283 146 C C 0.989 176.219 174.990 0.399 0.000 1.340 146 C CA 0.451 59.691 59.018 0.371 0.000 1.716 146 C CB -1.590 26.396 27.740 0.410 0.000 2.134 146 C HN 0.690 nan 8.230 nan 0.000 0.526 147 H N -0.423 118.980 119.070 0.553 0.000 2.911 147 H HA 0.602 5.158 4.556 -0.000 0.000 0.273 147 H C 0.300 176.010 175.328 0.638 0.000 1.157 147 H CA 0.248 56.578 56.048 0.470 0.000 1.402 147 H CB 0.411 30.465 29.762 0.487 0.000 1.463 147 H HN 0.247 nan 8.280 nan 0.000 0.475 148 A N 3.590 126.761 122.820 0.585 0.000 2.229 148 A HA 0.229 4.549 4.320 -0.000 0.000 0.211 148 A C -0.208 177.796 177.584 0.699 0.000 1.193 148 A CA -0.067 52.364 52.037 0.656 0.000 0.879 148 A CB 0.189 19.561 19.000 0.621 0.000 0.911 148 A HN 0.608 nan 8.150 nan 0.000 0.492 149 F N 0.779 120.970 119.950 0.402 0.000 2.607 149 F HA 0.555 5.082 4.527 -0.000 0.000 0.322 149 F C -1.568 174.369 175.800 0.229 0.000 1.176 149 F CA -1.527 56.617 58.000 0.239 0.000 0.977 149 F CB 1.388 40.454 39.000 0.111 0.000 1.242 149 F HN 0.158 nan 8.300 nan 0.000 0.465 150 F N 3.247 122.987 119.950 -0.349 0.000 2.588 150 F HA 0.700 5.227 4.527 0.001 0.000 0.310 150 F C -1.418 174.041 175.800 -0.568 0.000 1.082 150 F CA -1.004 56.756 58.000 -0.401 0.000 0.929 150 F CB 1.674 40.414 39.000 -0.432 0.000 1.254 150 F HN 0.526 nan 8.300 nan 0.000 0.455 151 Q N 2.105 121.721 119.800 -0.307 0.000 2.356 151 Q HA 0.570 4.910 4.340 -0.000 0.000 0.270 151 Q C -2.124 173.717 176.000 -0.264 0.000 1.058 151 Q CA -0.698 54.920 55.803 -0.308 0.000 0.802 151 Q CB 2.038 30.694 28.738 -0.136 0.000 1.303 151 Q HN 0.709 nan 8.270 nan 0.000 0.444 152 F N 2.229 122.210 119.950 0.051 0.000 2.432 152 F HA 0.513 5.040 4.527 -0.000 0.000 0.329 152 F C -0.625 175.270 175.800 0.157 0.000 1.076 152 F CA -0.400 57.664 58.000 0.108 0.000 1.018 152 F CB 1.214 40.248 39.000 0.057 0.000 1.201 152 F HN 0.502 nan 8.300 nan 0.000 0.489 153 Y N 1.155 121.590 120.300 0.225 0.000 2.479 153 Y HA 0.684 5.234 4.550 -0.000 0.000 0.338 153 Y C -1.894 174.066 175.900 0.099 0.000 1.055 153 Y CA -1.030 57.139 58.100 0.115 0.000 1.023 153 Y CB 1.527 40.032 38.460 0.075 0.000 1.287 153 Y HN 0.347 nan 8.280 nan 0.000 0.447 154 V N 4.497 124.169 119.914 -0.404 0.000 2.680 154 V HA 0.986 5.106 4.120 -0.000 0.000 0.309 154 V C -0.772 175.045 176.094 -0.462 0.000 1.052 154 V CA -0.255 61.877 62.300 -0.280 0.000 0.908 154 V CB 1.383 33.105 31.823 -0.169 0.000 1.001 154 V HN 0.995 nan 8.190 nan 0.000 0.431 155 A N 2.371 125.078 122.820 -0.188 0.000 2.547 155 A HA 0.626 4.946 4.320 -0.000 0.000 0.298 155 A C -0.550 177.025 177.584 -0.015 0.000 1.062 155 A CA -0.533 51.439 52.037 -0.109 0.000 0.748 155 A CB 1.035 20.042 19.000 0.012 0.000 1.288 155 A HN 0.855 nan 8.150 nan 0.000 0.396 156 D N 1.505 121.895 120.400 -0.017 0.000 2.701 156 D HA -0.203 4.437 4.640 -0.000 0.000 0.235 156 D C 1.237 177.537 176.300 0.000 0.000 1.155 156 D CA 2.857 56.857 54.000 0.000 0.000 0.649 156 D CB -1.283 39.529 40.800 0.020 0.000 1.050 156 D HN 2.277 nan 8.370 nan 0.000 0.425 157 G N -0.594 108.197 108.800 -0.015 0.000 2.196 157 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.268 157 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.268 157 G C 0.307 175.206 174.900 -0.002 0.000 0.975 157 G CA 0.968 46.061 45.100 -0.012 0.000 0.648 157 G HN 0.509 nan 8.290 nan 0.000 0.538 158 K N -0.400 120.008 120.400 0.013 0.000 2.159 158 K HA 0.626 4.946 4.320 -0.000 0.000 0.266 158 K C -0.496 176.136 176.600 0.054 0.000 0.975 158 K CA -0.989 55.320 56.287 0.037 0.000 0.865 158 K CB 1.861 34.398 32.500 0.063 0.000 1.087 158 K HN 0.105 nan 8.250 nan 0.000 0.446 159 L N 2.353 123.611 121.223 0.059 0.000 2.262 159 L HA 0.309 4.649 4.340 -0.000 0.000 0.288 159 L C -0.798 176.183 176.870 0.185 0.000 1.035 159 L CA 0.367 55.267 54.840 0.100 0.000 0.820 159 L CB 1.087 43.170 42.059 0.040 0.000 1.204 159 L HN 0.476 nan 8.230 nan 0.000 0.424 160 S N 3.434 119.300 115.700 0.277 0.000 2.718 160 S HA 0.729 5.199 4.470 -0.000 0.000 0.300 160 S C -1.134 173.674 174.600 0.347 0.000 1.117 160 S CA -0.581 57.794 58.200 0.292 0.000 1.002 160 S CB 1.600 64.960 63.200 0.266 0.000 1.092 160 S HN 0.822 nan 8.310 nan 0.000 0.542 161 C N 1.818 121.285 119.300 0.278 0.000 2.811 161 C HA 0.610 5.070 4.460 -0.000 0.000 0.352 161 C C -1.260 173.804 174.990 0.123 0.000 1.098 161 C CA -0.390 58.730 59.018 0.171 0.000 1.295 161 C CB 0.877 28.726 27.740 0.182 0.000 1.758 161 C HN 0.971 nan 8.230 nan 0.000 0.488 162 Q N 4.676 124.461 119.800 -0.024 0.000 2.333 162 Q HA 0.688 5.028 4.340 -0.000 0.000 0.267 162 Q C -1.657 174.288 176.000 -0.092 0.000 1.012 162 Q CA -0.573 55.166 55.803 -0.107 0.000 0.824 162 Q CB 1.705 30.380 28.738 -0.105 0.000 1.290 162 Q HN 0.893 nan 8.270 nan 0.000 0.449 163 L N 4.671 125.782 121.223 -0.186 0.000 2.329 163 L HA 0.485 4.825 4.340 -0.000 0.000 0.279 163 L C -1.719 175.011 176.870 -0.233 0.000 1.014 163 L CA -0.898 53.827 54.840 -0.192 0.000 0.814 163 L CB 1.266 43.140 42.059 -0.309 0.000 1.257 163 L HN 0.826 nan 8.230 nan 0.000 0.424 164 Y N 4.048 124.271 120.300 -0.129 0.000 2.342 164 Y HA 0.312 4.862 4.550 0.000 0.000 0.338 164 Y C -0.308 175.516 175.900 -0.127 0.000 0.965 164 Y CA -0.328 57.663 58.100 -0.182 0.000 1.159 164 Y CB 1.215 39.649 38.460 -0.044 0.000 1.157 164 Y HN 0.596 nan 8.280 nan 0.000 0.486 165 Q N 6.080 125.370 119.800 -0.850 0.000 2.394 165 Q HA 0.284 4.624 4.340 -0.000 0.000 0.259 165 Q C 0.640 176.337 176.000 -0.506 0.000 1.021 165 Q CA -0.693 54.884 55.803 -0.377 0.000 0.805 165 Q CB 0.852 29.503 28.738 -0.145 0.000 1.226 165 Q HN 0.924 nan 8.270 nan 0.000 0.476 166 R N 1.260 121.668 120.500 -0.154 0.000 2.148 166 R HA 0.105 4.445 4.340 -0.000 0.000 0.227 166 R C 0.311 176.676 176.300 0.108 0.000 1.103 166 R CA 0.765 56.867 56.100 0.003 0.000 0.983 166 R CB 0.259 30.623 30.300 0.107 0.000 0.874 166 R HN 0.281 nan 8.270 nan 0.000 0.451 167 S N -0.675 115.133 115.700 0.180 0.000 2.614 167 S HA 0.500 4.970 4.470 -0.000 0.000 0.288 167 S C -1.702 173.078 174.600 0.300 0.000 1.137 167 S CA -0.802 57.577 58.200 0.299 0.000 0.992 167 S CB 1.735 65.135 63.200 0.333 0.000 1.026 167 S HN 0.377 nan 8.310 nan 0.000 0.486 168 C N 4.788 124.208 119.300 0.200 0.000 2.446 168 C HA 0.559 5.019 4.460 -0.000 0.000 0.329 168 C C -0.925 173.783 174.990 -0.470 0.000 1.166 168 C CA -0.691 58.359 59.018 0.052 0.000 1.341 168 C CB 0.825 28.744 27.740 0.299 0.000 1.970 168 C HN 0.937 nan 8.230 nan 0.000 0.452 169 D N 4.610 124.926 120.400 -0.139 0.000 2.422 169 D HA 0.136 4.776 4.640 -0.000 0.000 0.227 169 D C 1.261 177.580 176.300 0.032 0.000 1.190 169 D CA 0.138 54.118 54.000 -0.033 0.000 0.905 169 D CB 1.199 42.197 40.800 0.329 0.000 1.034 169 D HN 0.507 nan 8.370 nan 0.000 0.507 170 V N 4.407 124.288 119.914 -0.055 0.000 2.317 170 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 170 V C 2.018 178.201 176.094 0.149 0.000 1.065 170 V CA 1.608 63.905 62.300 -0.005 0.000 1.049 170 V CB -0.750 31.008 31.823 -0.109 0.000 0.651 170 V HN 0.542 nan 8.190 nan 0.000 0.450 171 F N -0.493 119.523 119.950 0.110 0.000 2.149 171 F HA 0.007 4.533 4.527 -0.000 0.000 0.294 171 F C 1.968 177.787 175.800 0.032 0.000 1.095 171 F CA 1.554 59.611 58.000 0.096 0.000 1.276 171 F CB -0.014 38.981 39.000 -0.009 0.000 1.023 171 F HN -0.027 nan 8.300 nan 0.000 0.480 172 L N -0.890 120.472 121.223 0.232 0.000 2.121 172 L HA 0.104 4.444 4.340 -0.000 0.000 0.200 172 L C 2.690 179.454 176.870 -0.175 0.000 1.077 172 L CA 1.188 56.031 54.840 0.005 0.000 0.766 172 L CB -1.393 40.739 42.059 0.123 0.000 0.931 172 L HN 0.242 nan 8.230 nan 0.000 0.452 173 G N -0.210 108.573 108.800 -0.028 0.000 2.396 173 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.214 173 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.214 173 G C 1.524 176.455 174.900 0.051 0.000 1.166 173 G CA 0.203 45.292 45.100 -0.018 0.000 0.793 173 G HN 0.110 nan 8.290 nan 0.000 0.533 174 L N 1.735 122.989 121.223 0.052 0.000 2.051 174 L HA -0.024 4.316 4.340 -0.000 0.000 0.214 174 L C 0.072 176.901 176.870 -0.069 0.000 1.076 174 L CA 2.010 56.850 54.840 0.001 0.000 0.758 174 L CB -1.007 41.049 42.059 -0.005 0.000 0.890 174 L HN 0.119 nan 8.230 nan 0.000 0.433 175 P HA -0.164 nan 4.420 nan 0.000 0.216 175 P C 1.756 179.070 177.300 0.023 0.000 1.153 175 P CA 1.616 64.601 63.100 -0.192 0.000 0.848 175 P CB -0.122 31.454 31.700 -0.207 0.000 0.787 176 F N -0.289 119.567 119.950 -0.157 0.000 2.113 176 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 176 F C 2.153 177.891 175.800 -0.104 0.000 1.103 176 F CA 1.064 58.996 58.000 -0.114 0.000 1.248 176 F CB -0.852 38.115 39.000 -0.054 0.000 0.999 176 F HN -0.072 nan 8.300 nan 0.000 0.475 177 N N 0.892 119.700 118.700 0.180 0.000 2.043 177 N HA -0.216 4.524 4.740 -0.000 0.000 0.193 177 N C 1.800 177.377 175.510 0.111 0.000 1.037 177 N CA 1.513 54.658 53.050 0.159 0.000 0.851 177 N CB -0.263 38.408 38.487 0.307 0.000 1.027 177 N HN 0.178 nan 8.380 nan 0.000 0.422 178 I N 1.276 121.856 120.570 0.018 0.000 2.091 178 I HA -0.311 3.859 4.170 -0.000 0.000 0.239 178 I C 2.567 178.449 176.117 -0.392 0.000 1.061 178 I CA 1.238 62.483 61.300 -0.092 0.000 1.317 178 I CB -0.542 37.266 38.000 -0.320 0.000 1.031 178 I HN 0.197 nan 8.210 nan 0.000 0.401 179 A N -0.287 122.272 122.820 -0.434 0.000 1.933 179 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 179 A C 2.489 179.826 177.584 -0.412 0.000 1.175 179 A CA 2.207 53.889 52.037 -0.592 0.000 0.628 179 A CB -0.818 17.923 19.000 -0.431 0.000 0.814 179 A HN 0.426 nan 8.150 nan 0.000 0.444 180 S N -1.729 113.786 115.700 -0.308 0.000 2.359 180 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 180 S C 1.903 176.230 174.600 -0.455 0.000 1.035 180 S CA 1.843 59.845 58.200 -0.329 0.000 1.018 180 S CB -0.490 62.517 63.200 -0.321 0.000 0.876 180 S HN 0.625 nan 8.310 nan 0.000 0.448 181 Y N 1.352 121.398 120.300 -0.424 0.000 2.286 181 Y HA 0.198 4.748 4.550 -0.000 0.000 0.293 181 Y C 2.677 178.203 175.900 -0.622 0.000 1.124 181 Y CA 0.646 58.407 58.100 -0.564 0.000 1.178 181 Y CB -0.862 37.146 38.460 -0.754 0.000 1.010 181 Y HN 0.345 nan 8.280 nan 0.000 0.536 182 A N -0.026 122.385 122.820 -0.682 0.000 1.940 182 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 182 A C 2.275 179.883 177.584 0.040 0.000 1.176 182 A CA 1.647 53.407 52.037 -0.462 0.000 0.631 182 A CB -1.089 17.459 19.000 -0.754 0.000 0.814 182 A HN 0.516 nan 8.150 nan 0.000 0.446 183 L N -1.205 120.045 121.223 0.045 0.000 2.017 183 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 183 L C 2.507 179.397 176.870 0.034 0.000 1.073 183 L CA 1.522 56.457 54.840 0.159 0.000 0.745 183 L CB -0.280 41.758 42.059 -0.036 0.000 0.894 183 L HN 0.490 nan 8.230 nan 0.000 0.432 184 L N -0.721 120.460 121.223 -0.069 0.000 2.012 184 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 184 L C 2.349 179.253 176.870 0.057 0.000 1.073 184 L CA 1.816 56.636 54.840 -0.033 0.000 0.748 184 L CB -0.603 41.432 42.059 -0.040 0.000 0.891 184 L HN 0.022 nan 8.230 nan 0.000 0.431 185 V N -0.256 119.721 119.914 0.106 0.000 2.380 185 V HA -0.355 3.765 4.120 -0.000 0.000 0.251 185 V C 2.590 178.705 176.094 0.035 0.000 1.063 185 V CA 2.095 64.474 62.300 0.132 0.000 1.055 185 V CB -1.073 30.818 31.823 0.113 0.000 0.657 185 V HN 0.595 nan 8.190 nan 0.000 0.455 186 H N -0.968 118.144 119.070 0.069 0.000 2.389 186 H HA -0.046 4.510 4.556 0.000 0.000 0.299 186 H C 2.383 177.737 175.328 0.042 0.000 1.081 186 H CA 1.872 57.966 56.048 0.076 0.000 1.345 186 H CB -0.020 29.809 29.762 0.112 0.000 1.393 186 H HN 0.391 nan 8.280 nan 0.000 0.520 187 M N -0.508 119.151 119.600 0.098 0.000 2.132 187 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 187 M C 2.336 178.601 176.300 -0.058 0.000 1.065 187 M CA 1.130 56.393 55.300 -0.061 0.000 1.122 187 M CB -0.024 32.370 32.600 -0.342 0.000 1.365 187 M HN 0.149 nan 8.290 nan 0.000 0.411 188 M N -0.058 119.488 119.600 -0.090 0.000 2.132 188 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 188 M C 2.513 178.743 176.300 -0.118 0.000 1.065 188 M CA 1.702 56.901 55.300 -0.168 0.000 1.122 188 M CB -1.286 31.117 32.600 -0.327 0.000 1.365 188 M HN 0.330 nan 8.290 nan 0.000 0.411 189 A N -0.384 122.394 122.820 -0.070 0.000 1.902 189 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 189 A C 2.131 179.709 177.584 -0.010 0.000 1.181 189 A CA 1.897 53.906 52.037 -0.047 0.000 0.623 189 A CB -0.848 18.122 19.000 -0.049 0.000 0.818 189 A HN 0.604 nan 8.150 nan 0.000 0.443 190 Q N -1.134 118.688 119.800 0.036 0.000 2.084 190 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 190 Q C 1.841 177.865 176.000 0.040 0.000 0.978 190 Q CA 1.371 57.210 55.803 0.060 0.000 0.844 190 Q CB -0.080 28.735 28.738 0.127 0.000 0.898 190 Q HN 0.602 nan 8.270 nan 0.000 0.426 191 Q N -1.208 118.615 119.800 0.038 0.000 2.488 191 Q HA -0.031 4.309 4.340 -0.000 0.000 0.211 191 Q C 0.708 176.694 176.000 -0.023 0.000 0.967 191 Q CA 0.503 56.315 55.803 0.015 0.000 0.926 191 Q CB 0.438 29.181 28.738 0.009 0.000 0.992 191 Q HN 0.380 nan 8.270 nan 0.000 0.506 192 C N 0.711 119.989 119.300 -0.036 0.000 2.969 192 C HA 0.168 4.628 4.460 -0.000 0.000 0.260 192 C C -0.294 174.675 174.990 -0.035 0.000 1.618 192 C CA -1.018 57.971 59.018 -0.047 0.000 1.774 192 C CB -0.872 26.819 27.740 -0.081 0.000 3.063 192 C HN 0.415 nan 8.230 nan 0.000 0.506 193 D N 1.607 121.995 120.400 -0.020 0.000 2.779 193 D HA -0.177 4.463 4.640 -0.000 0.000 0.223 193 D C -0.424 175.866 176.300 -0.017 0.000 1.227 193 D CA 0.965 54.957 54.000 -0.014 0.000 0.653 193 D CB -0.645 40.146 40.800 -0.014 0.000 0.973 193 D HN 0.524 nan 8.370 nan 0.000 0.402 194 L N -0.333 120.879 121.223 -0.019 0.000 2.350 194 L HA 0.508 4.848 4.340 -0.000 0.000 0.260 194 L C 0.634 177.497 176.870 -0.011 0.000 1.015 194 L CA -1.063 53.766 54.840 -0.019 0.000 0.821 194 L CB 2.011 44.051 42.059 -0.032 0.000 1.370 194 L HN -0.064 nan 8.230 nan 0.000 0.416 195 E N 0.067 120.264 120.200 -0.005 0.000 2.283 195 E HA 0.389 4.739 4.350 -0.000 0.000 0.271 195 E C -0.891 175.699 176.600 -0.015 0.000 1.031 195 E CA -0.732 55.668 56.400 -0.000 0.000 0.868 195 E CB 2.020 31.729 29.700 0.014 0.000 1.094 195 E HN 0.390 nan 8.360 nan 0.000 0.401 196 V N 0.670 120.554 119.914 -0.049 0.000 2.811 196 V HA 0.571 4.691 4.120 -0.000 0.000 0.302 196 V C 0.452 176.548 176.094 0.004 0.000 1.063 196 V CA 0.251 62.495 62.300 -0.093 0.000 1.088 196 V CB 1.035 32.673 31.823 -0.309 0.000 0.982 196 V HN 0.751 nan 8.190 nan 0.000 0.485 197 G N 2.732 111.563 108.800 0.052 0.000 3.414 197 G HA2 0.408 4.368 3.960 -0.000 0.000 0.196 197 G HA3 0.408 4.368 3.960 -0.000 0.000 0.196 197 G C -0.746 174.232 174.900 0.130 0.000 1.486 197 G CA -0.369 44.789 45.100 0.098 0.000 0.811 197 G HN 0.703 nan 8.290 nan 0.000 0.704 198 D N -0.206 120.286 120.400 0.154 0.000 2.181 198 D HA 0.486 5.126 4.640 -0.000 0.000 0.248 198 D C -1.448 175.010 176.300 0.263 0.000 1.020 198 D CA -0.170 53.935 54.000 0.175 0.000 0.891 198 D CB 2.298 43.157 40.800 0.099 0.000 1.187 198 D HN 0.043 nan 8.370 nan 0.000 0.443 199 F N 2.151 122.192 119.950 0.152 0.000 2.403 199 F HA 0.355 4.881 4.527 -0.000 0.000 0.355 199 F C -1.156 174.779 175.800 0.225 0.000 1.119 199 F CA -0.946 57.154 58.000 0.166 0.000 1.007 199 F CB 0.859 39.957 39.000 0.163 0.000 1.194 199 F HN -0.034 nan 8.300 nan 0.000 0.443 200 V N 6.774 126.455 119.914 -0.387 0.000 2.370 200 V HA 0.157 4.277 4.120 -0.000 0.000 0.279 200 V C -0.886 174.847 176.094 -0.601 0.000 1.029 200 V CA -0.735 61.334 62.300 -0.386 0.000 0.870 200 V CB 0.972 32.664 31.823 -0.219 0.000 0.984 200 V HN 0.833 nan 8.190 nan 0.000 0.451 201 W N 4.532 125.474 121.300 -0.598 0.000 2.391 201 W HA 0.642 5.302 4.660 0.000 0.000 0.311 201 W C -0.148 176.228 176.519 -0.238 0.000 1.087 201 W CA -0.062 57.025 57.345 -0.429 0.000 1.209 201 W CB 1.578 30.929 29.460 -0.181 0.000 1.273 201 W HN 0.533 nan 8.180 nan 0.000 0.482 202 T N 4.929 118.943 114.554 -0.902 0.000 2.848 202 T HA 0.618 4.968 4.350 -0.000 0.000 0.285 202 T C -0.188 173.575 174.700 -1.561 0.000 0.995 202 T CA -0.516 61.073 62.100 -0.852 0.000 0.970 202 T CB 1.366 69.970 68.868 -0.440 0.000 0.976 202 T HN 0.589 nan 8.240 nan 0.000 0.441 203 G N 0.821 108.846 108.800 -1.291 0.000 2.482 203 G HA2 0.623 4.583 3.960 -0.000 0.000 0.317 203 G HA3 0.623 4.583 3.960 -0.000 0.000 0.317 203 G C 0.486 175.021 174.900 -0.610 0.000 1.241 203 G CA -0.532 43.917 45.100 -1.085 0.000 0.967 203 G HN 0.800 nan 8.290 nan 0.000 0.482 204 G N -0.234 108.279 108.800 -0.479 0.000 2.672 204 G HA2 0.151 4.111 3.960 -0.000 0.000 0.200 204 G HA3 0.151 4.111 3.960 -0.000 0.000 0.200 204 G C -0.032 174.936 174.900 0.113 0.000 1.819 204 G CA 0.130 45.106 45.100 -0.206 0.000 0.902 204 G HN 0.565 nan 8.290 nan 0.000 0.512 205 D N 1.545 122.144 120.400 0.332 0.000 2.402 205 D HA 0.267 4.907 4.640 -0.000 0.000 0.235 205 D C -0.477 176.037 176.300 0.358 0.000 1.226 205 D CA 0.064 54.300 54.000 0.394 0.000 0.918 205 D CB 0.099 41.092 40.800 0.322 0.000 1.043 205 D HN -0.037 nan 8.370 nan 0.000 0.506 206 T N 5.611 120.314 114.554 0.249 0.000 2.733 206 T HA 0.273 4.623 4.350 -0.000 0.000 0.294 206 T C 0.047 174.788 174.700 0.068 0.000 0.956 206 T CA -0.594 61.576 62.100 0.117 0.000 0.987 206 T CB 0.606 69.551 68.868 0.127 0.000 0.920 206 T HN 0.429 nan 8.240 nan 0.000 0.470 207 H N 1.698 120.769 119.070 0.002 0.000 2.949 207 H HA 0.753 5.309 4.556 -0.000 0.000 0.356 207 H C -1.751 173.517 175.328 -0.101 0.000 1.212 207 H CA -1.501 54.494 56.048 -0.089 0.000 1.136 207 H CB 1.457 31.103 29.762 -0.193 0.000 1.869 207 H HN 0.333 nan 8.280 nan 0.000 0.556 208 L N 1.807 123.026 121.223 -0.006 0.000 2.404 208 L HA 0.300 4.640 4.340 -0.000 0.000 0.272 208 L C -1.358 175.493 176.870 -0.032 0.000 0.980 208 L CA -0.619 54.237 54.840 0.026 0.000 0.836 208 L CB 0.945 43.016 42.059 0.019 0.000 1.238 208 L HN 0.522 nan 8.230 nan 0.000 0.408 209 Y N 2.518 122.841 120.300 0.038 0.000 2.497 209 Y HA 0.037 4.587 4.550 -0.000 0.000 0.334 209 Y C 1.922 177.730 175.900 -0.153 0.000 1.199 209 Y CA 0.735 58.748 58.100 -0.144 0.000 1.425 209 Y CB 0.991 39.182 38.460 -0.448 0.000 1.291 209 Y HN 0.731 nan 8.280 nan 0.000 0.562 210 S N 1.306 117.049 115.700 0.072 0.000 2.387 210 S HA -0.211 4.259 4.470 -0.000 0.000 0.230 210 S C 1.235 175.841 174.600 0.009 0.000 1.035 210 S CA 1.626 59.845 58.200 0.031 0.000 1.014 210 S CB -0.384 62.837 63.200 0.035 0.000 0.836 210 S HN 0.780 nan 8.310 nan 0.000 0.466 211 N N 0.201 118.879 118.700 -0.037 0.000 2.466 211 N HA 0.039 4.779 4.740 -0.000 0.000 0.251 211 N C 0.061 175.608 175.510 0.061 0.000 1.164 211 N CA 0.127 53.163 53.050 -0.023 0.000 0.888 211 N CB -0.523 37.937 38.487 -0.044 0.000 1.177 211 N HN 0.558 nan 8.380 nan 0.000 0.498 212 H N -1.130 117.895 119.070 -0.074 0.000 3.360 212 H HA 0.260 4.816 4.556 -0.000 0.000 0.262 212 H C 1.307 176.508 175.328 -0.211 0.000 1.149 212 H CA -0.532 55.378 56.048 -0.230 0.000 1.181 212 H CB 0.636 30.272 29.762 -0.211 0.000 1.564 212 H HN -0.016 nan 8.280 nan 0.000 0.565 213 M N 1.052 120.655 119.600 0.004 0.000 2.088 213 M HA -0.216 4.264 4.480 -0.000 0.000 0.256 213 M C 1.319 177.604 176.300 -0.024 0.000 1.071 213 M CA 1.573 56.841 55.300 -0.053 0.000 1.097 213 M CB -0.659 31.967 32.600 0.043 0.000 1.315 213 M HN 0.335 nan 8.290 nan 0.000 0.406 214 D N -0.126 120.303 120.400 0.048 0.000 2.084 214 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 214 D C 2.103 178.420 176.300 0.028 0.000 0.990 214 D CA 1.334 55.385 54.000 0.085 0.000 0.826 214 D CB -0.339 40.487 40.800 0.044 0.000 0.971 214 D HN 0.402 nan 8.370 nan 0.000 0.453 215 Q N 0.117 119.856 119.800 -0.102 0.000 2.135 215 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 215 Q C 2.239 178.242 176.000 0.005 0.000 0.981 215 Q CA 1.386 57.100 55.803 -0.148 0.000 0.856 215 Q CB -0.506 27.869 28.738 -0.605 0.000 0.902 215 Q HN 0.180 nan 8.270 nan 0.000 0.425 216 T N -0.151 114.365 114.554 -0.064 0.000 2.643 216 T HA -0.159 4.191 4.350 -0.000 0.000 0.264 216 T C 1.392 176.102 174.700 0.017 0.000 1.045 216 T CA 1.357 63.476 62.100 0.032 0.000 1.155 216 T CB -0.321 68.482 68.868 -0.107 0.000 0.863 216 T HN 0.368 nan 8.240 nan 0.000 0.420 217 H N 0.624 119.725 119.070 0.053 0.000 2.353 217 H HA -0.060 4.496 4.556 0.000 0.000 0.298 217 H C 2.272 177.630 175.328 0.049 0.000 1.103 217 H CA 1.307 57.379 56.048 0.041 0.000 1.293 217 H CB -0.710 29.068 29.762 0.026 0.000 1.372 217 H HN 0.183 nan 8.280 nan 0.000 0.501 218 L N 1.107 122.437 121.223 0.177 0.000 2.083 218 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 218 L C 2.413 179.354 176.870 0.119 0.000 1.083 218 L CA 1.679 56.598 54.840 0.130 0.000 0.752 218 L CB -0.651 41.475 42.059 0.112 0.000 0.899 218 L HN 0.163 nan 8.230 nan 0.000 0.433 219 Q N -1.384 118.497 119.800 0.137 0.000 2.187 219 Q HA -0.124 4.216 4.340 -0.000 0.000 0.199 219 Q C 2.048 178.087 176.000 0.066 0.000 0.957 219 Q CA 0.951 56.819 55.803 0.109 0.000 0.857 219 Q CB 0.028 28.871 28.738 0.174 0.000 0.929 219 Q HN 0.459 nan 8.270 nan 0.000 0.453 220 L N 0.370 121.640 121.223 0.079 0.000 2.275 220 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 220 L C 2.018 178.920 176.870 0.054 0.000 1.119 220 L CA 1.492 56.366 54.840 0.058 0.000 0.790 220 L CB -0.210 41.890 42.059 0.069 0.000 0.919 220 L HN 0.197 nan 8.230 nan 0.000 0.443 221 S N -1.301 114.438 115.700 0.065 0.000 2.634 221 S HA 0.196 4.666 4.470 -0.000 0.000 0.221 221 S C 0.641 175.273 174.600 0.054 0.000 0.952 221 S CA -0.584 57.651 58.200 0.059 0.000 0.930 221 S CB -0.177 63.062 63.200 0.067 0.000 0.780 221 S HN 0.235 nan 8.310 nan 0.000 0.498 222 R N 1.208 121.719 120.500 0.018 0.000 2.664 222 R HA 0.503 4.843 4.340 -0.000 0.000 0.286 222 R C -0.708 175.557 176.300 -0.058 0.000 0.967 222 R CA -0.673 55.416 56.100 -0.018 0.000 0.933 222 R CB 0.742 30.910 30.300 -0.220 0.000 1.146 222 R HN 0.229 nan 8.270 nan 0.000 0.468 223 E N 2.646 122.864 120.200 0.030 0.000 2.283 223 E HA 0.272 4.622 4.350 -0.000 0.000 0.278 223 E C -2.162 174.450 176.600 0.021 0.000 1.027 223 E CA -2.019 54.410 56.400 0.048 0.000 0.843 223 E CB 1.114 30.879 29.700 0.109 0.000 1.062 223 E HN 0.244 nan 8.360 nan 0.000 0.401 224 P HA 0.178 nan 4.420 nan 0.000 0.272 224 P C -0.636 176.712 177.300 0.080 0.000 1.223 224 P CA 0.008 63.128 63.100 0.032 0.000 0.784 224 P CB 0.647 32.375 31.700 0.048 0.000 0.923 225 R N 2.417 122.971 120.500 0.091 0.000 2.621 225 R HA 0.445 4.785 4.340 -0.000 0.000 0.292 225 R C -2.394 173.961 176.300 0.092 0.000 0.969 225 R CA -2.030 54.127 56.100 0.096 0.000 0.887 225 R CB 0.673 31.038 30.300 0.109 0.000 1.180 225 R HN 0.340 nan 8.270 nan 0.000 0.450 226 P HA -0.214 nan 4.420 nan 0.000 0.262 226 P C -0.542 176.824 177.300 0.111 0.000 1.126 226 P CA 0.572 63.724 63.100 0.086 0.000 0.755 226 P CB 0.308 32.051 31.700 0.071 0.000 0.716 227 L N 5.666 126.959 121.223 0.116 0.000 2.483 227 L HA 0.163 4.503 4.340 -0.000 0.000 0.276 227 L C -1.049 175.907 176.870 0.142 0.000 1.213 227 L CA -1.148 53.774 54.840 0.137 0.000 0.843 227 L CB -0.906 41.230 42.059 0.129 0.000 1.107 227 L HN 0.374 nan 8.230 nan 0.000 0.487 228 P HA 0.210 nan 4.420 nan 0.000 0.318 228 P C -0.832 176.523 177.300 0.091 0.000 1.309 228 P CA -0.433 62.747 63.100 0.134 0.000 0.736 228 P CB 1.021 32.803 31.700 0.137 0.000 1.440 229 K N -0.028 120.385 120.400 0.023 0.000 2.565 229 K HA 0.353 4.673 4.320 -0.000 0.000 0.249 229 K C -0.832 175.680 176.600 -0.145 0.000 0.958 229 K CA -0.802 55.475 56.287 -0.017 0.000 0.806 229 K CB 1.405 33.907 32.500 0.002 0.000 1.194 229 K HN 0.359 nan 8.250 nan 0.000 0.434 230 L N 4.556 125.619 121.223 -0.266 0.000 2.331 230 L HA 0.386 4.726 4.340 -0.000 0.000 0.278 230 L C -0.738 175.960 176.870 -0.287 0.000 1.106 230 L CA -0.312 54.240 54.840 -0.480 0.000 0.824 230 L CB 0.401 41.910 42.059 -0.917 0.000 1.142 230 L HN 0.508 nan 8.230 nan 0.000 0.443 231 I N 5.992 126.425 120.570 -0.229 0.000 2.436 231 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 231 I C 0.037 176.061 176.117 -0.155 0.000 1.010 231 I CA -0.109 61.101 61.300 -0.150 0.000 1.098 231 I CB 1.789 39.716 38.000 -0.121 0.000 1.266 231 I HN 0.369 nan 8.210 nan 0.000 0.434 232 I N 7.192 127.682 120.570 -0.134 0.000 2.347 232 I HA 0.263 4.433 4.170 -0.000 0.000 0.283 232 I C 1.289 177.292 176.117 -0.189 0.000 1.058 232 I CA -0.594 60.588 61.300 -0.197 0.000 1.202 232 I CB 0.604 38.539 38.000 -0.108 0.000 1.386 232 I HN 0.619 nan 8.210 nan 0.000 0.475 233 K N 5.145 125.410 120.400 -0.224 0.000 2.034 233 K HA -0.190 4.130 4.320 -0.000 0.000 0.214 233 K C 1.046 177.545 176.600 -0.168 0.000 1.051 233 K CA 1.714 57.894 56.287 -0.179 0.000 0.931 233 K CB -0.030 32.360 32.500 -0.183 0.000 0.715 233 K HN 0.650 nan 8.250 nan 0.000 0.446 234 R N 0.340 120.710 120.500 -0.217 0.000 3.112 234 R HA 0.404 4.744 4.340 -0.000 0.000 0.227 234 R C -0.701 175.463 176.300 -0.226 0.000 1.519 234 R CA -0.944 55.037 56.100 -0.197 0.000 1.051 234 R CB 0.803 30.983 30.300 -0.201 0.000 1.652 234 R HN -0.228 nan 8.270 nan 0.000 0.517 235 K N 1.119 121.386 120.400 -0.221 0.000 2.690 235 K HA 0.379 4.699 4.320 -0.000 0.000 0.243 235 K C -2.618 173.821 176.600 -0.268 0.000 0.982 235 K CA -1.767 54.380 56.287 -0.232 0.000 0.955 235 K CB 1.758 34.184 32.500 -0.123 0.000 1.185 235 K HN 0.453 nan 8.250 nan 0.000 0.467 236 P HA 0.022 nan 4.420 nan 0.000 0.271 236 P C -0.091 177.099 177.300 -0.184 0.000 1.233 236 P CA -0.211 62.675 63.100 -0.356 0.000 0.789 236 P CB 0.685 32.022 31.700 -0.605 0.000 0.951 237 E N -0.162 119.979 120.200 -0.098 0.000 2.502 237 E HA 0.036 4.386 4.350 -0.000 0.000 0.194 237 E C -0.301 176.305 176.600 0.010 0.000 1.062 237 E CA 0.037 56.416 56.400 -0.035 0.000 0.867 237 E CB 0.116 29.807 29.700 -0.014 0.000 0.888 237 E HN 0.482 nan 8.360 nan 0.000 0.510 238 S N -1.717 113.997 115.700 0.022 0.000 2.587 238 S HA 0.161 4.631 4.470 -0.000 0.000 0.269 238 S C 0.253 174.924 174.600 0.118 0.000 1.154 238 S CA -0.910 57.341 58.200 0.086 0.000 0.824 238 S CB 0.544 63.860 63.200 0.194 0.000 1.118 238 S HN 0.132 nan 8.310 nan 0.000 0.462 239 I N 0.314 120.879 120.570 -0.009 0.000 3.001 239 I HA 0.083 4.253 4.170 -0.000 0.000 0.268 239 I C 0.708 176.792 176.117 -0.055 0.000 1.267 239 I CA 0.873 62.167 61.300 -0.010 0.000 1.472 239 I CB -0.191 37.596 38.000 -0.355 0.000 1.089 239 I HN 0.683 nan 8.210 nan 0.000 0.468 240 F N 1.219 121.310 119.950 0.234 0.000 2.335 240 F HA -0.050 4.477 4.527 -0.000 0.000 0.296 240 F C 1.195 177.117 175.800 0.202 0.000 1.091 240 F CA 0.382 58.496 58.000 0.191 0.000 1.399 240 F CB -0.516 38.559 39.000 0.125 0.000 1.067 240 F HN 0.251 nan 8.300 nan 0.000 0.520 241 D N -1.611 118.985 120.400 0.326 0.000 3.168 241 D HA 0.070 4.710 4.640 -0.000 0.000 0.255 241 D C -0.391 175.991 176.300 0.137 0.000 1.314 241 D CA -0.162 53.961 54.000 0.205 0.000 0.900 241 D CB -0.825 40.045 40.800 0.118 0.000 1.072 241 D HN 0.080 nan 8.370 nan 0.000 0.487 242 Y N 0.364 120.725 120.300 0.101 0.000 2.344 242 Y HA 0.618 5.168 4.550 -0.000 0.000 0.330 242 Y C 1.039 177.010 175.900 0.118 0.000 1.330 242 Y CA -0.653 57.497 58.100 0.084 0.000 1.479 242 Y CB 0.872 39.438 38.460 0.176 0.000 1.428 242 Y HN -0.049 nan 8.280 nan 0.000 0.544 243 R N -0.110 120.563 120.500 0.288 0.000 2.692 243 R HA 0.122 4.462 4.340 -0.000 0.000 0.269 243 R C 0.212 176.694 176.300 0.303 0.000 1.030 243 R CA -0.875 55.371 56.100 0.243 0.000 0.882 243 R CB 0.668 31.045 30.300 0.128 0.000 1.250 243 R HN 0.641 nan 8.270 nan 0.000 0.465 244 F N 2.464 122.478 119.950 0.106 0.000 2.120 244 F HA -0.213 4.314 4.527 -0.000 0.000 0.300 244 F C 1.421 177.297 175.800 0.126 0.000 1.095 244 F CA 2.249 60.292 58.000 0.071 0.000 1.249 244 F CB 0.302 39.254 39.000 -0.081 0.000 0.995 244 F HN 0.667 nan 8.300 nan 0.000 0.480 245 E N 0.361 120.527 120.200 -0.056 0.000 2.118 245 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 245 E C 1.824 178.275 176.600 -0.248 0.000 0.992 245 E CA 1.515 57.799 56.400 -0.193 0.000 0.804 245 E CB -0.629 29.035 29.700 -0.059 0.000 0.741 245 E HN 0.439 nan 8.360 nan 0.000 0.458 246 D N -0.350 119.896 120.400 -0.257 0.000 2.315 246 D HA -0.126 4.514 4.640 -0.000 0.000 0.211 246 D C -0.123 175.783 176.300 -0.656 0.000 0.977 246 D CA 0.876 54.600 54.000 -0.461 0.000 0.894 246 D CB -0.090 40.363 40.800 -0.580 0.000 0.910 246 D HN 0.143 nan 8.370 nan 0.000 0.490 247 F N 0.181 119.991 119.950 -0.234 0.000 2.458 247 F HA 0.429 4.956 4.527 -0.000 0.000 0.330 247 F C 0.538 176.131 175.800 -0.344 0.000 1.082 247 F CA -0.829 57.003 58.000 -0.280 0.000 0.995 247 F CB 1.712 40.534 39.000 -0.297 0.000 1.170 247 F HN -0.374 nan 8.300 nan 0.000 0.478 248 E N 2.769 122.887 120.200 -0.136 0.000 2.343 248 E HA 0.335 4.685 4.350 -0.000 0.000 0.288 248 E C -1.740 174.742 176.600 -0.197 0.000 0.907 248 E CA -0.486 55.807 56.400 -0.178 0.000 0.792 248 E CB 2.114 31.720 29.700 -0.158 0.000 1.275 248 E HN 0.703 nan 8.360 nan 0.000 0.402 249 I N 3.202 123.649 120.570 -0.205 0.000 2.385 249 I HA 0.393 4.563 4.170 -0.000 0.000 0.294 249 I C -0.736 175.324 176.117 -0.096 0.000 0.988 249 I CA -0.279 60.892 61.300 -0.215 0.000 1.265 249 I CB 0.967 38.802 38.000 -0.276 0.000 1.388 249 I HN 0.593 nan 8.210 nan 0.000 0.480 250 E N 5.333 125.494 120.200 -0.065 0.000 2.222 250 E HA 0.489 4.839 4.350 -0.000 0.000 0.267 250 E C 0.151 176.774 176.600 0.039 0.000 0.884 250 E CA -0.188 56.206 56.400 -0.009 0.000 0.764 250 E CB 1.579 31.263 29.700 -0.026 0.000 1.169 250 E HN 0.945 nan 8.360 nan 0.000 0.413 251 G N 3.338 112.177 108.800 0.064 0.000 2.132 251 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.228 251 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.228 251 G C -0.730 174.257 174.900 0.146 0.000 1.000 251 G CA 0.289 45.437 45.100 0.080 0.000 0.693 251 G HN 0.497 nan 8.290 nan 0.000 0.515 252 Y N 1.568 121.869 120.300 0.003 0.000 2.556 252 Y HA 0.544 5.094 4.550 0.000 0.000 0.352 252 Y C -0.103 175.807 175.900 0.018 0.000 1.006 252 Y CA -1.515 56.593 58.100 0.013 0.000 1.277 252 Y CB 0.915 39.377 38.460 0.003 0.000 1.136 252 Y HN 0.122 nan 8.280 nan 0.000 0.523 253 D N 8.593 128.865 120.400 -0.213 0.000 2.456 253 D HA 0.302 4.942 4.640 -0.000 0.000 0.287 253 D C -2.856 173.268 176.300 -0.292 0.000 1.186 253 D CA -1.845 52.015 54.000 -0.234 0.000 0.916 253 D CB 0.885 41.632 40.800 -0.089 0.000 1.029 253 D HN 0.264 nan 8.370 nan 0.000 0.498 254 P HA 0.189 nan 4.420 nan 0.000 0.281 254 P C -0.178 177.084 177.300 -0.064 0.000 1.264 254 P CA -0.425 62.493 63.100 -0.304 0.000 0.824 254 P CB 1.330 32.684 31.700 -0.576 0.000 1.092 255 H N 0.527 119.533 119.070 -0.107 0.000 2.671 255 H HA 0.154 4.710 4.556 0.000 0.000 0.372 255 H C -1.567 173.738 175.328 -0.038 0.000 1.227 255 H CA -1.285 54.733 56.048 -0.050 0.000 1.426 255 H CB 0.082 29.838 29.762 -0.011 0.000 1.480 255 H HN 0.387 nan 8.280 nan 0.000 0.611 256 P HA -0.066 nan 4.420 nan 0.000 0.269 256 P C 0.294 177.644 177.300 0.084 0.000 1.211 256 P CA -0.129 63.009 63.100 0.063 0.000 0.781 256 P CB 0.449 32.179 31.700 0.049 0.000 0.877 257 G N 1.147 109.990 108.800 0.072 0.000 2.606 257 G HA2 0.461 4.421 3.960 -0.000 0.000 0.252 257 G HA3 0.461 4.421 3.960 -0.000 0.000 0.252 257 G C -0.385 174.574 174.900 0.099 0.000 1.206 257 G CA -0.699 44.453 45.100 0.086 0.000 0.861 257 G HN 0.463 nan 8.290 nan 0.000 0.561 258 I N 1.226 121.876 120.570 0.133 0.000 2.439 258 I HA 0.239 4.409 4.170 -0.000 0.000 0.285 258 I C -0.323 175.902 176.117 0.180 0.000 1.021 258 I CA -0.991 60.414 61.300 0.174 0.000 1.091 258 I CB 2.012 40.187 38.000 0.291 0.000 1.242 258 I HN 0.121 nan 8.210 nan 0.000 0.439 259 K N 4.835 125.293 120.400 0.096 0.000 2.249 259 K HA 0.786 5.106 4.320 -0.000 0.000 0.280 259 K C -0.482 176.123 176.600 0.008 0.000 1.033 259 K CA -0.212 56.109 56.287 0.058 0.000 0.946 259 K CB 1.828 34.344 32.500 0.028 0.000 1.005 259 K HN 0.781 nan 8.250 nan 0.000 0.469 260 A N 4.056 126.874 122.820 -0.004 0.000 2.589 260 A HA 0.520 4.840 4.320 -0.000 0.000 0.296 260 A C -2.685 174.904 177.584 0.009 0.000 1.062 260 A CA -1.201 50.786 52.037 -0.084 0.000 0.686 260 A CB 1.165 19.913 19.000 -0.420 0.000 1.282 260 A HN 0.516 nan 8.150 nan 0.000 0.404 261 P HA 0.347 nan 4.420 nan 0.000 0.275 261 P C -0.452 176.918 177.300 0.116 0.000 1.227 261 P CA -0.070 63.064 63.100 0.057 0.000 0.781 261 P CB 1.419 33.130 31.700 0.017 0.000 0.906 262 V N 2.462 122.399 119.914 0.038 0.000 2.481 262 V HA 0.523 4.643 4.120 -0.000 0.000 0.286 262 V C 0.025 176.081 176.094 -0.063 0.000 1.042 262 V CA -0.674 61.647 62.300 0.035 0.000 0.928 262 V CB 0.906 32.762 31.823 0.055 0.000 0.986 262 V HN 0.795 nan 8.190 nan 0.000 0.462 263 A N 7.981 130.697 122.820 -0.174 0.000 2.347 263 A HA 0.596 4.916 4.320 -0.000 0.000 0.287 263 A C 0.011 177.612 177.584 0.028 0.000 1.199 263 A CA -0.349 51.531 52.037 -0.262 0.000 0.851 263 A CB -0.195 18.311 19.000 -0.823 0.000 1.118 263 A HN 0.830 nan 8.150 nan 0.000 0.525 264 I N 0.000 120.583 120.570 0.021 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 61.356 61.300 0.093 0.000 1.566 264 I CB 0.000 37.919 38.000 -0.136 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494