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 1aiq_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSERIIVS 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 0.000 176.648 176.600 0.080 0.000 0.988 2 K CA 0.000 56.339 56.287 0.087 0.000 0.838 2 K CB 0.000 32.534 32.500 0.056 0.000 1.064 3 Q N 0.098 119.943 119.800 0.074 0.000 2.077 3 Q HA -0.132 4.209 4.340 0.002 0.000 0.206 3 Q C 1.803 177.860 176.000 0.094 0.000 0.989 3 Q CA 2.414 58.236 55.803 0.031 0.000 0.853 3 Q CB -0.503 28.147 28.738 -0.147 0.000 0.907 3 Q HN 0.477 nan 8.270 nan 0.000 0.418 4 Y N 0.631 120.964 120.300 0.055 0.000 2.145 4 Y HA -0.161 4.390 4.550 0.002 0.000 0.286 4 Y C 1.672 177.555 175.900 -0.028 0.000 1.145 4 Y CA 1.343 59.446 58.100 0.005 0.000 1.148 4 Y CB -0.111 38.357 38.460 0.014 0.000 0.981 4 Y HN 0.032 nan 8.280 nan 0.000 0.507 5 L N -0.127 121.098 121.223 0.004 0.000 2.083 5 L HA -0.203 4.139 4.340 0.002 0.000 0.209 5 L C 2.326 179.126 176.870 -0.116 0.000 1.083 5 L CA 1.733 56.521 54.840 -0.086 0.000 0.752 5 L CB -0.566 41.513 42.059 0.033 0.000 0.899 5 L HN 0.259 nan 8.230 nan 0.000 0.433 6 E N 0.058 120.223 120.200 -0.058 0.000 2.153 6 E HA -0.230 4.122 4.350 0.002 0.000 0.194 6 E C 2.276 178.814 176.600 -0.103 0.000 0.988 6 E CA 0.780 57.152 56.400 -0.047 0.000 0.811 6 E CB 0.006 29.706 29.700 0.001 0.000 0.746 6 E HN 0.398 nan 8.360 nan 0.000 0.466 7 L N 0.316 121.429 121.223 -0.184 0.000 2.027 7 L HA -0.195 4.147 4.340 0.002 0.000 0.206 7 L C 2.251 178.938 176.870 -0.304 0.000 1.074 7 L CA 1.241 55.883 54.840 -0.331 0.000 0.745 7 L CB -0.130 41.689 42.059 -0.401 0.000 0.898 7 L HN 0.303 nan 8.230 nan 0.000 0.433 8 M N -0.822 118.576 119.600 -0.337 0.000 2.080 8 M HA -0.289 4.193 4.480 0.002 0.000 0.260 8 M C 2.225 178.431 176.300 -0.156 0.000 1.068 8 M CA 1.828 56.967 55.300 -0.267 0.000 1.109 8 M CB -0.409 32.011 32.600 -0.300 0.000 1.342 8 M HN 0.248 nan 8.290 nan 0.000 0.405 9 Q N 0.862 120.590 119.800 -0.120 0.000 2.096 9 Q HA -0.176 4.165 4.340 0.002 0.000 0.204 9 Q C 1.866 177.838 176.000 -0.047 0.000 0.982 9 Q CA 1.781 57.549 55.803 -0.057 0.000 0.850 9 Q CB -0.263 28.455 28.738 -0.033 0.000 0.901 9 Q HN 0.333 nan 8.270 nan 0.000 0.422 10 K N -0.512 119.845 120.400 -0.072 0.000 2.026 10 K HA -0.132 4.189 4.320 0.002 0.000 0.208 10 K C 1.953 178.527 176.600 -0.043 0.000 1.048 10 K CA 1.573 57.830 56.287 -0.050 0.000 0.929 10 K CB -0.441 32.016 32.500 -0.072 0.000 0.713 10 K HN 0.264 nan 8.250 nan 0.000 0.439 11 V N 1.173 121.043 119.914 -0.074 0.000 2.407 11 V HA -0.205 3.916 4.120 0.002 0.000 0.248 11 V C 2.027 178.112 176.094 -0.015 0.000 1.055 11 V CA 1.540 63.815 62.300 -0.041 0.000 1.049 11 V CB -0.290 31.502 31.823 -0.051 0.000 0.662 11 V HN 0.319 nan 8.190 nan 0.000 0.455 12 L N 0.011 121.222 121.223 -0.020 0.000 2.093 12 L HA -0.068 4.273 4.340 0.002 0.000 0.208 12 L C 2.449 179.336 176.870 0.027 0.000 1.085 12 L CA 1.844 56.692 54.840 0.014 0.000 0.755 12 L CB -0.685 41.391 42.059 0.028 0.000 0.904 12 L HN 0.344 nan 8.230 nan 0.000 0.435 13 D N -0.234 120.176 120.400 0.016 0.000 2.183 13 D HA -0.102 4.539 4.640 0.002 0.000 0.205 13 D C 1.703 178.015 176.300 0.019 0.000 0.962 13 D CA 1.067 55.079 54.000 0.020 0.000 0.849 13 D CB 0.184 40.993 40.800 0.015 0.000 0.978 13 D HN 0.376 nan 8.370 nan 0.000 0.488 14 E N 0.056 120.266 120.200 0.018 0.000 2.511 14 E HA 0.230 4.581 4.350 0.002 0.000 0.209 14 E C 1.012 177.629 176.600 0.028 0.000 0.986 14 E CA -0.260 56.155 56.400 0.024 0.000 0.974 14 E CB 1.009 30.727 29.700 0.030 0.000 1.030 14 E HN 0.019 nan 8.360 nan 0.000 0.490 15 G N 1.018 109.832 108.800 0.024 0.000 2.559 15 G HA2 0.091 4.053 3.960 0.002 0.000 0.235 15 G HA3 0.091 4.053 3.960 0.002 0.000 0.235 15 G C -0.310 174.605 174.900 0.024 0.000 1.266 15 G CA 0.178 45.294 45.100 0.027 0.000 0.847 15 G HN -0.017 nan 8.290 nan 0.000 0.583 16 T N 0.613 115.181 114.554 0.022 0.000 2.841 16 T HA 0.370 4.721 4.350 0.002 0.000 0.283 16 T C -0.076 174.625 174.700 0.000 0.000 1.000 16 T CA -0.538 61.569 62.100 0.012 0.000 0.977 16 T CB 1.065 69.939 68.868 0.011 0.000 0.979 16 T HN 0.525 nan 8.240 nan 0.000 0.446 17 Q N 3.120 122.918 119.800 -0.004 0.000 2.313 17 Q HA 0.328 4.670 4.340 0.002 0.000 0.266 17 Q C -0.541 175.445 176.000 -0.024 0.000 0.989 17 Q CA 0.292 56.087 55.803 -0.013 0.000 0.890 17 Q CB 0.890 29.625 28.738 -0.006 0.000 1.200 17 Q HN 0.426 nan 8.270 nan 0.000 0.396 18 K N 2.069 122.444 120.400 -0.041 0.000 2.464 18 K HA 0.341 4.663 4.320 0.002 0.000 0.253 18 K C -0.987 175.582 176.600 -0.051 0.000 0.933 18 K CA -0.787 55.470 56.287 -0.050 0.000 0.801 18 K CB 1.585 34.041 32.500 -0.073 0.000 1.271 18 K HN 0.511 nan 8.250 nan 0.000 0.430 19 N N 3.163 121.843 118.700 -0.034 0.000 2.444 19 N HA 0.064 4.805 4.740 0.002 0.000 0.271 19 N C -1.106 174.389 175.510 -0.025 0.000 1.069 19 N CA -0.005 53.033 53.050 -0.019 0.000 0.965 19 N CB 1.039 39.522 38.487 -0.007 0.000 1.092 19 N HN 0.627 nan 8.380 nan 0.000 0.476 20 D N 0.763 121.155 120.400 -0.014 0.000 2.340 20 D HA 0.177 4.818 4.640 0.002 0.000 0.243 20 D C 1.070 177.396 176.300 0.044 0.000 0.988 20 D CA -0.622 53.376 54.000 -0.004 0.000 0.959 20 D CB 1.697 42.477 40.800 -0.033 0.000 1.226 20 D HN 0.467 nan 8.370 nan 0.000 0.509 21 R N -0.230 120.306 120.500 0.061 0.000 2.119 21 R HA -0.216 4.125 4.340 0.002 0.000 0.246 21 R C 1.669 178.022 176.300 0.089 0.000 1.146 21 R CA 2.339 58.485 56.100 0.077 0.000 0.962 21 R CB -1.594 28.763 30.300 0.095 0.000 0.863 21 R HN 0.558 nan 8.270 nan 0.000 0.442 22 T N -2.715 111.910 114.554 0.119 0.000 3.163 22 T HA 0.138 4.490 4.350 0.002 0.000 0.260 22 T C 1.471 176.216 174.700 0.076 0.000 1.156 22 T CA 0.421 62.586 62.100 0.107 0.000 1.072 22 T CB -0.280 68.665 68.868 0.128 0.000 0.937 22 T HN 0.631 nan 8.240 nan 0.000 0.528 23 G N 0.568 109.409 108.800 0.069 0.000 2.212 23 G HA2 -0.333 3.628 3.960 0.002 0.000 0.267 23 G HA3 -0.333 3.628 3.960 0.002 0.000 0.267 23 G C 0.806 175.736 174.900 0.051 0.000 1.002 23 G CA 0.898 46.026 45.100 0.048 0.000 0.729 23 G HN 0.578 nan 8.290 nan 0.000 0.517 24 T N -0.328 114.276 114.554 0.084 0.000 2.939 24 T HA 0.438 4.789 4.350 0.002 0.000 0.254 24 T C 1.501 176.256 174.700 0.092 0.000 1.041 24 T CA 1.611 63.764 62.100 0.089 0.000 1.142 24 T CB 0.007 68.951 68.868 0.126 0.000 0.874 24 T HN 2.120 nan 8.240 nan 0.000 0.452 25 G N 1.624 110.479 108.800 0.092 0.000 2.907 25 G HA2 0.146 4.107 3.960 0.002 0.000 0.686 25 G HA3 0.146 4.107 3.960 0.002 0.000 0.686 25 G C -0.277 174.608 174.900 -0.025 0.000 1.115 25 G CA -0.570 44.543 45.100 0.022 0.000 0.760 25 G HN 0.691 nan 8.290 nan 0.000 0.620 26 T N -0.444 114.034 114.554 -0.126 0.000 2.901 26 T HA 0.787 5.138 4.350 0.002 0.000 0.293 26 T C -0.313 174.326 174.700 -0.102 0.000 1.084 26 T CA -1.017 60.953 62.100 -0.218 0.000 1.008 26 T CB 2.369 70.940 68.868 -0.495 0.000 1.170 26 T HN 1.280 nan 8.240 nan 0.000 0.509 27 L N 2.774 123.964 121.223 -0.056 0.000 2.298 27 L HA 0.658 5.000 4.340 0.002 0.000 0.284 27 L C -0.241 176.643 176.870 0.024 0.000 1.013 27 L CA -0.391 54.444 54.840 -0.008 0.000 0.824 27 L CB 1.282 43.346 42.059 0.008 0.000 1.221 27 L HN 1.102 nan 8.230 nan 0.000 0.418 28 S N 5.978 121.696 115.700 0.031 0.000 2.570 28 S HA 0.794 5.265 4.470 0.002 0.000 0.286 28 S C -0.684 173.968 174.600 0.086 0.000 1.099 28 S CA -0.740 57.508 58.200 0.081 0.000 0.913 28 S CB 2.332 65.588 63.200 0.093 0.000 1.085 28 S HN 0.572 nan 8.310 nan 0.000 0.480 29 I N -0.742 119.899 120.570 0.118 0.000 3.042 29 I HA 0.841 5.012 4.170 0.002 0.000 0.310 29 I C -1.615 174.638 176.117 0.227 0.000 1.117 29 I CA -1.248 60.133 61.300 0.135 0.000 1.003 29 I CB 1.980 40.031 38.000 0.084 0.000 1.228 29 I HN 0.640 nan 8.210 nan 0.000 0.443 30 F N 2.692 122.668 119.950 0.043 0.000 2.507 30 F HA 0.775 5.303 4.527 0.002 0.000 0.328 30 F C 0.226 176.050 175.800 0.040 0.000 1.136 30 F CA -0.119 57.904 58.000 0.038 0.000 0.930 30 F CB 1.496 40.513 39.000 0.027 0.000 1.166 30 F HN 0.989 nan 8.300 nan 0.000 0.436 31 G N 5.275 113.772 108.800 -0.505 0.000 3.439 31 G HA2 0.072 4.033 3.960 0.002 0.000 0.684 31 G HA3 0.072 4.033 3.960 0.002 0.000 0.684 31 G C -1.613 173.236 174.900 -0.085 0.000 1.005 31 G CA -0.293 44.559 45.100 -0.413 0.000 0.837 31 G HN 1.209 nan 8.290 nan 0.000 0.470 32 H N 1.439 120.384 119.070 -0.208 0.000 3.042 32 H HA 0.717 5.274 4.556 0.002 0.000 0.346 32 H C -1.223 174.049 175.328 -0.094 0.000 1.294 32 H CA -0.403 55.602 56.048 -0.071 0.000 1.141 32 H CB 2.443 32.254 29.762 0.081 0.000 1.872 32 H HN 0.802 nan 8.280 nan 0.000 0.541 33 Q N 3.659 123.103 119.800 -0.593 0.000 2.295 33 Q HA 0.468 4.809 4.340 0.002 0.000 0.268 33 Q C -1.608 174.210 176.000 -0.304 0.000 1.010 33 Q CA -0.748 54.874 55.803 -0.302 0.000 0.856 33 Q CB 2.334 30.911 28.738 -0.268 0.000 1.349 33 Q HN 0.656 nan 8.270 nan 0.000 0.412 34 M N 1.340 120.904 119.600 -0.060 0.000 2.531 34 M HA 0.661 5.142 4.480 0.002 0.000 0.286 34 M C -1.506 174.637 176.300 -0.263 0.000 1.232 34 M CA -1.014 54.189 55.300 -0.161 0.000 0.877 34 M CB 2.784 35.321 32.600 -0.104 0.000 1.726 34 M HN 0.539 nan 8.290 nan 0.000 0.463 35 R N 1.595 121.857 120.500 -0.397 0.000 2.599 35 R HA 0.759 5.100 4.340 0.002 0.000 0.295 35 R C -2.219 173.809 176.300 -0.455 0.000 0.963 35 R CA -0.405 55.512 56.100 -0.305 0.000 0.883 35 R CB 1.665 31.865 30.300 -0.168 0.000 1.171 35 R HN 0.778 nan 8.270 nan 0.000 0.450 36 F N 2.340 122.319 119.950 0.047 0.000 2.460 36 F HA 0.299 4.827 4.527 0.002 0.000 0.341 36 F C 0.303 176.155 175.800 0.085 0.000 1.130 36 F CA -0.731 57.317 58.000 0.080 0.000 0.962 36 F CB 1.732 40.810 39.000 0.131 0.000 1.171 36 F HN 0.488 nan 8.300 nan 0.000 0.436 37 N N 4.439 123.258 118.700 0.198 0.000 2.402 37 N HA 0.161 4.903 4.740 0.002 0.000 0.259 37 N C 0.987 176.597 175.510 0.167 0.000 1.167 37 N CA -0.224 52.915 53.050 0.148 0.000 0.949 37 N CB 0.610 39.154 38.487 0.095 0.000 1.212 37 N HN 0.751 nan 8.380 nan 0.000 0.493 38 L N 2.465 123.787 121.223 0.165 0.000 2.349 38 L HA -0.197 4.144 4.340 0.002 0.000 0.220 38 L C 1.935 178.899 176.870 0.156 0.000 1.130 38 L CA 0.964 55.898 54.840 0.157 0.000 0.791 38 L CB -0.304 41.815 42.059 0.100 0.000 0.918 38 L HN 0.724 nan 8.230 nan 0.000 0.444 39 Q N -0.622 119.250 119.800 0.120 0.000 2.432 39 Q HA -0.095 4.246 4.340 0.002 0.000 0.205 39 Q C 1.013 177.078 176.000 0.108 0.000 0.945 39 Q CA 0.553 56.421 55.803 0.109 0.000 0.924 39 Q CB 0.146 28.932 28.738 0.080 0.000 1.016 39 Q HN 0.500 nan 8.270 nan 0.000 0.503 40 D N 0.265 120.733 120.400 0.113 0.000 2.277 40 D HA 0.074 4.715 4.640 0.002 0.000 0.208 40 D C 0.849 177.215 176.300 0.110 0.000 0.962 40 D CA 0.948 55.009 54.000 0.102 0.000 0.865 40 D CB 0.584 41.446 40.800 0.103 0.000 0.939 40 D HN 0.285 nan 8.370 nan 0.000 0.510 41 G N -0.437 108.443 108.800 0.134 0.000 2.353 41 G HA2 0.078 4.039 3.960 0.002 0.000 0.308 41 G HA3 0.078 4.039 3.960 0.002 0.000 0.308 41 G C -1.668 173.328 174.900 0.161 0.000 1.418 41 G CA -1.114 44.071 45.100 0.142 0.000 0.966 41 G HN -0.005 nan 8.290 nan 0.000 0.638 42 F N 2.967 122.913 119.950 -0.006 0.000 2.472 42 F HA 0.543 5.071 4.527 0.002 0.000 0.364 42 F C -1.330 174.407 175.800 -0.105 0.000 1.090 42 F CA -2.236 55.721 58.000 -0.072 0.000 1.188 42 F CB 1.480 40.373 39.000 -0.180 0.000 1.105 42 F HN 0.161 nan 8.300 nan 0.000 0.536 43 P HA 0.061 nan 4.420 nan 0.000 0.230 43 P C -0.888 176.030 177.300 -0.636 0.000 1.791 43 P CA 0.039 62.798 63.100 -0.568 0.000 1.020 43 P CB 0.100 31.358 31.700 -0.736 0.000 1.977 44 L N 3.131 124.122 121.223 -0.387 0.000 2.287 44 L HA 0.270 4.612 4.340 0.002 0.000 0.287 44 L C -0.121 176.654 176.870 -0.160 0.000 1.022 44 L CA -0.814 53.834 54.840 -0.320 0.000 0.814 44 L CB 1.652 43.529 42.059 -0.303 0.000 1.217 44 L HN -0.146 nan 8.230 nan 0.000 0.420 45 V N 4.572 124.364 119.914 -0.203 0.000 2.644 45 V HA -0.017 4.105 4.120 0.002 0.000 0.305 45 V C 1.519 177.687 176.094 0.124 0.000 1.053 45 V CA 1.306 63.531 62.300 -0.124 0.000 1.186 45 V CB 0.693 32.312 31.823 -0.340 0.000 0.895 45 V HN 1.028 nan 8.190 nan 0.000 0.490 46 T N -0.785 113.854 114.554 0.141 0.000 2.990 46 T HA -0.057 4.294 4.350 0.002 0.000 0.250 46 T C 1.471 176.288 174.700 0.196 0.000 1.041 46 T CA 0.524 62.724 62.100 0.166 0.000 1.010 46 T CB -0.097 68.857 68.868 0.143 0.000 1.003 46 T HN 0.768 nan 8.240 nan 0.000 0.499 47 T N 0.376 115.032 114.554 0.170 0.000 3.163 47 T HA 0.174 4.525 4.350 0.002 0.000 0.260 47 T C 0.362 175.111 174.700 0.082 0.000 1.156 47 T CA 0.028 62.204 62.100 0.127 0.000 1.072 47 T CB -0.690 68.189 68.868 0.018 0.000 0.937 47 T HN 0.838 nan 8.240 nan 0.000 0.528 48 K N -0.304 120.148 120.400 0.086 0.000 2.578 48 K HA 0.383 4.704 4.320 0.002 0.000 0.269 48 K C -1.180 175.454 176.600 0.056 0.000 0.941 48 K CA -1.118 55.205 56.287 0.060 0.000 0.847 48 K CB 1.433 33.940 32.500 0.012 0.000 1.397 48 K HN -0.018 nan 8.250 nan 0.000 0.422 49 R N 2.459 122.988 120.500 0.049 0.000 2.401 49 R HA 0.229 4.570 4.340 0.002 0.000 0.299 49 R C -1.034 175.347 176.300 0.135 0.000 1.064 49 R CA -0.186 55.960 56.100 0.076 0.000 1.000 49 R CB 0.262 30.582 30.300 0.033 0.000 0.973 49 R HN 0.706 nan 8.270 nan 0.000 0.438 50 C N 3.053 122.496 119.300 0.239 0.000 2.397 50 C HA 0.283 4.745 4.460 0.002 0.000 0.343 50 C C -0.133 174.962 174.990 0.176 0.000 1.188 50 C CA -0.723 58.377 59.018 0.137 0.000 1.992 50 C CB 0.966 28.700 27.740 -0.010 0.000 2.358 50 C HN 0.771 nan 8.230 nan 0.000 0.518 51 H N 2.167 121.242 119.070 0.009 0.000 2.908 51 H HA 0.270 4.827 4.556 0.002 0.000 0.269 51 H C 0.667 175.925 175.328 -0.117 0.000 1.303 51 H CA -0.583 55.472 56.048 0.011 0.000 1.341 51 H CB 0.148 29.976 29.762 0.110 0.000 1.519 51 H HN 0.546 nan 8.280 nan 0.000 0.505 52 L N 4.263 125.412 121.223 -0.123 0.000 2.079 52 L HA -0.131 4.210 4.340 0.002 0.000 0.210 52 L C 2.588 179.307 176.870 -0.252 0.000 1.081 52 L CA 1.712 56.404 54.840 -0.248 0.000 0.752 52 L CB -0.542 41.399 42.059 -0.196 0.000 0.896 52 L HN 0.628 nan 8.230 nan 0.000 0.433 53 R N -1.421 118.902 120.500 -0.294 0.000 2.105 53 R HA -0.150 4.192 4.340 0.002 0.000 0.239 53 R C 2.132 178.288 176.300 -0.239 0.000 1.135 53 R CA 1.790 57.782 56.100 -0.181 0.000 0.967 53 R CB -0.248 29.900 30.300 -0.254 0.000 0.861 53 R HN 0.337 nan 8.270 nan 0.000 0.442 54 S N 0.486 115.918 115.700 -0.445 0.000 2.387 54 S HA -0.011 4.460 4.470 0.002 0.000 0.226 54 S C 1.843 176.423 174.600 -0.033 0.000 1.026 54 S CA 1.113 59.257 58.200 -0.093 0.000 0.972 54 S CB -0.084 63.221 63.200 0.176 0.000 0.814 54 S HN 0.285 nan 8.310 nan 0.000 0.477 55 I N 1.382 121.778 120.570 -0.290 0.000 2.179 55 I HA -0.183 3.989 4.170 0.002 0.000 0.242 55 I C 1.982 177.973 176.117 -0.210 0.000 1.088 55 I CA 1.177 62.267 61.300 -0.351 0.000 1.357 55 I CB -0.361 37.289 38.000 -0.584 0.000 1.051 55 I HN 0.250 nan 8.210 nan 0.000 0.409 56 I N -0.193 120.243 120.570 -0.223 0.000 2.142 56 I HA -0.333 3.838 4.170 0.002 0.000 0.240 56 I C 2.630 178.690 176.117 -0.095 0.000 1.078 56 I CA 1.392 62.555 61.300 -0.229 0.000 1.343 56 I CB -0.811 37.048 38.000 -0.234 0.000 1.046 56 I HN 0.311 nan 8.210 nan 0.000 0.405 57 H N 0.463 119.560 119.070 0.044 0.000 2.387 57 H HA -0.202 4.355 4.556 0.003 0.000 0.299 57 H C 2.131 177.537 175.328 0.130 0.000 1.099 57 H CA 1.695 57.814 56.048 0.117 0.000 1.315 57 H CB -0.232 29.509 29.762 -0.035 0.000 1.380 57 H HN 0.473 nan 8.280 nan 0.000 0.513 58 E N 0.513 120.773 120.200 0.099 0.000 2.077 58 E HA -0.148 4.204 4.350 0.002 0.000 0.193 58 E C 2.266 178.690 176.600 -0.293 0.000 0.989 58 E CA 0.673 57.037 56.400 -0.061 0.000 0.800 58 E CB -0.036 29.634 29.700 -0.050 0.000 0.746 58 E HN 0.199 nan 8.360 nan 0.000 0.452 59 L N 0.648 121.761 121.223 -0.184 0.000 2.056 59 L HA -0.154 4.187 4.340 0.002 0.000 0.207 59 L C 2.163 179.082 176.870 0.081 0.000 1.078 59 L CA 1.193 55.985 54.840 -0.080 0.000 0.749 59 L CB -0.381 41.643 42.059 -0.059 0.000 0.901 59 L HN 0.190 nan 8.230 nan 0.000 0.433 60 L N -1.471 119.822 121.223 0.116 0.000 2.083 60 L HA -0.201 4.140 4.340 0.002 0.000 0.209 60 L C 2.183 179.132 176.870 0.132 0.000 1.083 60 L CA 1.685 56.635 54.840 0.183 0.000 0.752 60 L CB -1.581 40.633 42.059 0.258 0.000 0.899 60 L HN 0.572 nan 8.230 nan 0.000 0.433 61 W N -0.110 121.099 121.300 -0.151 0.000 2.333 61 W HA -0.274 4.386 4.660 0.001 0.000 0.316 61 W C 2.441 178.910 176.519 -0.085 0.000 1.215 61 W CA 1.442 58.625 57.345 -0.269 0.000 1.278 61 W CB -0.591 28.762 29.460 -0.179 0.000 1.154 61 W HN 0.085 nan 8.180 nan 0.000 0.486 62 F N 0.493 120.400 119.950 -0.072 0.000 2.065 62 F HA -0.243 4.285 4.527 0.002 0.000 0.298 62 F C 2.414 178.150 175.800 -0.106 0.000 1.112 62 F CA 1.593 59.356 58.000 -0.394 0.000 1.212 62 F CB -1.622 37.030 39.000 -0.580 0.000 0.975 62 F HN -0.122 nan 8.300 nan 0.000 0.476 63 L N -0.661 120.775 121.223 0.357 0.000 2.191 63 L HA -0.214 4.128 4.340 0.002 0.000 0.212 63 L C 2.348 179.435 176.870 0.362 0.000 1.103 63 L CA 0.916 56.044 54.840 0.480 0.000 0.769 63 L CB -0.579 41.756 42.059 0.460 0.000 0.908 63 L HN 0.138 nan 8.230 nan 0.000 0.438 64 Q N -0.147 119.740 119.800 0.145 0.000 2.378 64 Q HA 0.003 4.344 4.340 0.002 0.000 0.205 64 Q C 1.658 177.618 176.000 -0.066 0.000 0.954 64 Q CA 0.931 56.743 55.803 0.014 0.000 0.901 64 Q CB 0.034 28.725 28.738 -0.079 0.000 0.981 64 Q HN 0.574 nan 8.270 nan 0.000 0.483 65 G N 1.270 110.027 108.800 -0.071 0.000 2.136 65 G HA2 -0.234 3.727 3.960 0.002 0.000 0.242 65 G HA3 -0.234 3.727 3.960 0.002 0.000 0.242 65 G C -0.185 174.572 174.900 -0.238 0.000 0.989 65 G CA 0.298 45.328 45.100 -0.116 0.000 0.682 65 G HN 0.352 nan 8.290 nan 0.000 0.522 66 D N 0.318 120.496 120.400 -0.370 0.000 2.304 66 D HA 0.582 5.223 4.640 0.002 0.000 0.247 66 D C 1.535 177.400 176.300 -0.724 0.000 1.089 66 D CA 0.759 54.507 54.000 -0.420 0.000 0.910 66 D CB 1.046 41.672 40.800 -0.291 0.000 1.199 66 D HN 0.388 nan 8.370 nan 0.000 0.426 67 T N -0.277 114.065 114.554 -0.354 0.000 3.332 67 T HA 0.177 4.528 4.350 0.002 0.000 0.304 67 T C 0.178 174.936 174.700 0.098 0.000 0.971 67 T CA -0.744 61.176 62.100 -0.300 0.000 0.954 67 T CB -0.210 68.502 68.868 -0.260 0.000 1.175 67 T HN 0.277 nan 8.240 nan 0.000 0.519 68 N N 1.714 120.573 118.700 0.265 0.000 2.321 68 N HA 0.328 5.070 4.740 0.002 0.000 0.299 68 N C 1.109 176.836 175.510 0.361 0.000 1.048 68 N CA -0.656 52.550 53.050 0.260 0.000 0.836 68 N CB 2.053 40.627 38.487 0.145 0.000 1.269 68 N HN 0.398 nan 8.380 nan 0.000 0.486 69 I N 0.946 121.586 120.570 0.116 0.000 3.176 69 I HA 0.034 4.206 4.170 0.002 0.000 0.275 69 I C 1.706 177.656 176.117 -0.277 0.000 1.298 69 I CA 0.455 61.645 61.300 -0.184 0.000 1.445 69 I CB -0.221 37.566 38.000 -0.355 0.000 1.075 69 I HN 0.405 nan 8.210 nan 0.000 0.482 70 A N 2.227 125.003 122.820 -0.072 0.000 1.896 70 A HA -0.348 3.973 4.320 0.002 0.000 0.220 70 A C 2.326 179.912 177.584 0.002 0.000 1.206 70 A CA 2.473 54.507 52.037 -0.005 0.000 0.647 70 A CB -1.504 17.543 19.000 0.077 0.000 0.828 70 A HN 0.715 nan 8.150 nan 0.000 0.455 71 Y N 0.488 120.768 120.300 -0.034 0.000 2.151 71 Y HA -0.211 4.340 4.550 0.002 0.000 0.284 71 Y C 1.991 177.785 175.900 -0.176 0.000 1.166 71 Y CA 2.083 60.158 58.100 -0.042 0.000 1.163 71 Y CB -0.346 38.171 38.460 0.095 0.000 0.974 71 Y HN 0.241 nan 8.280 nan 0.000 0.511 72 L N -0.951 120.066 121.223 -0.343 0.000 2.131 72 L HA -0.241 4.100 4.340 0.002 0.000 0.210 72 L C 2.393 179.097 176.870 -0.278 0.000 1.092 72 L CA 1.209 55.773 54.840 -0.460 0.000 0.759 72 L CB -0.727 41.024 42.059 -0.514 0.000 0.903 72 L HN 0.294 nan 8.230 nan 0.000 0.435 73 H N 0.366 119.287 119.070 -0.248 0.000 2.326 73 H HA -0.120 4.436 4.556 0.001 0.000 0.301 73 H C 2.147 177.337 175.328 -0.229 0.000 1.081 73 H CA 1.132 57.069 56.048 -0.185 0.000 1.334 73 H CB -0.170 29.532 29.762 -0.100 0.000 1.385 73 H HN 0.370 nan 8.280 nan 0.000 0.504 74 E N 0.216 120.338 120.200 -0.129 0.000 2.219 74 E HA -0.180 4.171 4.350 0.002 0.000 0.198 74 E C 0.642 177.057 176.600 -0.308 0.000 0.998 74 E CA 1.353 57.636 56.400 -0.194 0.000 0.818 74 E CB -0.198 29.380 29.700 -0.204 0.000 0.741 74 E HN 0.578 nan 8.360 nan 0.000 0.477 75 N N 0.479 118.888 118.700 -0.484 0.000 2.238 75 N HA 0.094 4.836 4.740 0.002 0.000 0.222 75 N C -0.707 174.550 175.510 -0.421 0.000 1.133 75 N CA -0.133 52.546 53.050 -0.619 0.000 0.854 75 N CB 0.539 38.259 38.487 -1.279 0.000 1.041 75 N HN 0.014 nan 8.380 nan 0.000 0.510 76 N N 0.350 118.903 118.700 -0.244 0.000 2.740 76 N HA -0.153 4.589 4.740 0.002 0.000 0.248 76 N C -1.283 174.178 175.510 -0.080 0.000 1.062 76 N CA 0.506 53.476 53.050 -0.134 0.000 0.704 76 N CB -0.797 37.627 38.487 -0.106 0.000 0.968 76 N HN 0.033 nan 8.380 nan 0.000 0.547 77 V N 1.019 120.883 119.914 -0.082 0.000 2.409 77 V HA 0.337 4.458 4.120 0.002 0.000 0.291 77 V C 1.207 177.336 176.094 0.059 0.000 1.020 77 V CA 0.014 62.300 62.300 -0.023 0.000 0.848 77 V CB 1.759 33.527 31.823 -0.092 0.000 0.990 77 V HN 0.400 nan 8.190 nan 0.000 0.430 78 T N 0.620 115.225 114.554 0.085 0.000 3.132 78 T HA 0.149 4.500 4.350 0.002 0.000 0.274 78 T C 1.438 176.197 174.700 0.098 0.000 1.011 78 T CA 0.333 62.511 62.100 0.129 0.000 0.899 78 T CB -0.299 68.620 68.868 0.085 0.000 1.089 78 T HN 0.578 nan 8.240 nan 0.000 0.543 79 I N -2.981 117.615 120.570 0.043 0.000 2.502 79 I HA 0.053 4.224 4.170 0.002 0.000 0.258 79 I C 1.592 177.655 176.117 -0.091 0.000 1.172 79 I CA 1.087 62.340 61.300 -0.078 0.000 1.430 79 I CB -0.536 37.334 38.000 -0.216 0.000 1.086 79 I HN 0.214 nan 8.210 nan 0.000 0.440 80 W N 1.322 122.707 121.300 0.141 0.000 3.220 80 W HA 0.157 4.818 4.660 0.002 0.000 0.328 80 W C 1.696 178.408 176.519 0.321 0.000 1.205 80 W CA -0.334 57.182 57.345 0.285 0.000 1.773 80 W CB 0.110 29.642 29.460 0.118 0.000 1.086 80 W HN 0.037 nan 8.180 nan 0.000 0.622 81 D N 1.013 121.614 120.400 0.336 0.000 2.126 81 D HA -0.249 4.392 4.640 0.002 0.000 0.190 81 D C 1.509 177.870 176.300 0.101 0.000 1.001 81 D CA 1.747 55.874 54.000 0.212 0.000 0.841 81 D CB -0.400 40.489 40.800 0.148 0.000 0.949 81 D HN 0.164 nan 8.370 nan 0.000 0.446 82 E N -0.773 119.349 120.200 -0.130 0.000 2.273 82 E HA -0.148 4.203 4.350 0.002 0.000 0.198 82 E C 1.482 177.720 176.600 -0.603 0.000 1.002 82 E CA 0.719 56.765 56.400 -0.590 0.000 0.828 82 E CB -0.124 28.843 29.700 -1.222 0.000 0.747 82 E HN 0.546 nan 8.360 nan 0.000 0.491 83 W N -0.460 120.956 121.300 0.194 0.000 3.103 83 W HA 0.487 5.148 4.660 0.002 0.000 0.325 83 W C 0.413 177.050 176.519 0.197 0.000 1.170 83 W CA -0.317 57.160 57.345 0.222 0.000 1.712 83 W CB 0.076 29.743 29.460 0.345 0.000 1.068 83 W HN -0.086 nan 8.180 nan 0.000 0.592 84 A N 2.181 125.206 122.820 0.342 0.000 2.322 84 A HA 0.264 4.585 4.320 0.002 0.000 0.269 84 A C 0.366 178.035 177.584 0.142 0.000 1.094 84 A CA -0.105 52.071 52.037 0.233 0.000 0.807 84 A CB 0.347 19.466 19.000 0.199 0.000 1.047 84 A HN 0.154 nan 8.150 nan 0.000 0.487 85 D N 0.671 121.139 120.400 0.113 0.000 2.440 85 D HA 0.151 4.792 4.640 0.002 0.000 0.269 85 D C 0.557 176.896 176.300 0.065 0.000 1.249 85 D CA -0.068 53.979 54.000 0.077 0.000 1.055 85 D CB -0.035 40.804 40.800 0.064 0.000 1.104 85 D HN 0.462 nan 8.370 nan 0.000 0.561 86 E N -0.725 119.504 120.200 0.049 0.000 2.209 86 E HA -0.154 4.197 4.350 0.002 0.000 0.196 86 E C 1.195 177.824 176.600 0.047 0.000 0.993 86 E CA 1.394 57.820 56.400 0.043 0.000 0.819 86 E CB -0.603 29.116 29.700 0.031 0.000 0.745 86 E HN 0.527 nan 8.360 nan 0.000 0.477 87 N N -0.693 118.036 118.700 0.048 0.000 2.336 87 N HA 0.139 4.881 4.740 0.002 0.000 0.189 87 N C 0.727 176.271 175.510 0.056 0.000 1.113 87 N CA 0.308 53.386 53.050 0.047 0.000 0.858 87 N CB 0.794 39.304 38.487 0.038 0.000 0.970 87 N HN 0.280 nan 8.380 nan 0.000 0.471 88 G N 0.676 109.515 108.800 0.066 0.000 2.176 88 G HA2 -0.222 3.739 3.960 0.002 0.000 0.253 88 G HA3 -0.222 3.739 3.960 0.002 0.000 0.253 88 G C -0.618 174.334 174.900 0.086 0.000 0.979 88 G CA -0.272 44.868 45.100 0.066 0.000 0.641 88 G HN 0.261 nan 8.290 nan 0.000 0.530 89 D N -0.122 120.326 120.400 0.080 0.000 2.302 89 D HA 0.485 5.126 4.640 0.002 0.000 0.248 89 D C 1.423 177.778 176.300 0.093 0.000 1.094 89 D CA -0.157 53.888 54.000 0.075 0.000 0.897 89 D CB 1.438 42.264 40.800 0.043 0.000 1.200 89 D HN 0.161 nan 8.370 nan 0.000 0.429 90 L N 1.068 122.336 121.223 0.075 0.000 2.731 90 L HA 0.245 4.586 4.340 0.002 0.000 0.240 90 L C 1.207 178.073 176.870 -0.008 0.000 1.120 90 L CA 0.092 54.974 54.840 0.070 0.000 0.913 90 L CB 0.126 42.209 42.059 0.040 0.000 1.213 90 L HN 0.660 nan 8.230 nan 0.000 0.515 91 G N 1.204 109.983 108.800 -0.035 0.000 2.698 91 G HA2 -0.170 3.791 3.960 0.002 0.000 0.225 91 G HA3 -0.170 3.791 3.960 0.002 0.000 0.225 91 G C -2.639 172.179 174.900 -0.137 0.000 1.345 91 G CA -0.696 44.359 45.100 -0.075 0.000 0.871 91 G HN -0.053 nan 8.290 nan 0.000 0.540 92 P HA 0.336 nan 4.420 nan 0.000 0.226 92 P C 1.024 178.156 177.300 -0.279 0.000 1.783 92 P CA 0.484 63.463 63.100 -0.202 0.000 0.980 92 P CB -0.324 31.264 31.700 -0.188 0.000 1.967 93 V N -1.072 118.644 119.914 -0.331 0.000 3.894 93 V HA 0.115 4.236 4.120 0.002 0.000 0.268 93 V C 1.592 177.375 176.094 -0.518 0.000 0.956 93 V CA -0.230 61.776 62.300 -0.490 0.000 0.843 93 V CB -1.149 30.359 31.823 -0.525 0.000 1.198 93 V HN 0.082 nan 8.190 nan 0.000 0.393 94 Y N 1.380 121.371 120.300 -0.515 0.000 2.003 94 Y HA -0.247 4.304 4.550 0.002 0.000 0.261 94 Y C 2.810 178.170 175.900 -0.901 0.000 1.211 94 Y CA 2.786 60.374 58.100 -0.852 0.000 1.098 94 Y CB -1.779 35.767 38.460 -1.523 0.000 0.925 94 Y HN 0.736 nan 8.280 nan 0.000 0.498 95 G N -0.516 107.920 108.800 -0.607 0.000 2.476 95 G HA2 -0.396 3.565 3.960 0.002 0.000 0.218 95 G HA3 -0.396 3.565 3.960 0.002 0.000 0.218 95 G C 1.622 176.411 174.900 -0.186 0.000 1.164 95 G CA 1.570 46.420 45.100 -0.417 0.000 0.768 95 G HN 0.436 nan 8.290 nan 0.000 0.560 96 K N -0.151 120.129 120.400 -0.200 0.000 2.057 96 K HA -0.076 4.246 4.320 0.002 0.000 0.206 96 K C 2.563 179.187 176.600 0.040 0.000 1.050 96 K CA 1.407 57.643 56.287 -0.085 0.000 0.935 96 K CB -0.168 32.257 32.500 -0.124 0.000 0.715 96 K HN 0.193 nan 8.250 nan 0.000 0.439 97 Q N -0.392 119.434 119.800 0.043 0.000 2.079 97 Q HA -0.139 4.202 4.340 0.002 0.000 0.200 97 Q C 1.945 178.234 176.000 0.482 0.000 0.974 97 Q CA 1.352 57.299 55.803 0.239 0.000 0.840 97 Q CB -0.435 28.431 28.738 0.213 0.000 0.898 97 Q HN 0.452 nan 8.270 nan 0.000 0.430 98 W N 1.294 122.690 121.300 0.161 0.000 2.355 98 W HA -0.087 4.575 4.660 0.003 0.000 0.309 98 W C 2.129 178.749 176.519 0.168 0.000 1.206 98 W CA 0.766 58.222 57.345 0.186 0.000 1.284 98 W CB -0.325 29.259 29.460 0.207 0.000 1.145 98 W HN 0.132 nan 8.180 nan 0.000 0.502 99 R N -0.913 119.811 120.500 0.374 0.000 2.223 99 R HA 0.296 4.637 4.340 0.002 0.000 0.198 99 R C 0.463 176.869 176.300 0.176 0.000 0.984 99 R CA 0.951 57.188 56.100 0.229 0.000 1.018 99 R CB -0.419 29.953 30.300 0.119 0.000 0.945 99 R HN 0.022 nan 8.270 nan 0.000 0.479 100 A N 0.460 123.405 122.820 0.209 0.000 3.453 100 A HA 0.133 4.454 4.320 0.002 0.000 0.262 100 A C -1.206 176.582 177.584 0.341 0.000 1.026 100 A CA -0.678 51.507 52.037 0.248 0.000 0.938 100 A CB -0.097 18.985 19.000 0.137 0.000 1.246 100 A HN 0.299 nan 8.150 nan 0.000 0.546 101 W N 3.879 125.245 121.300 0.111 0.000 2.368 101 W HA 0.351 5.014 4.660 0.004 0.000 0.316 101 W C -2.959 173.528 176.519 -0.053 0.000 1.375 101 W CA -1.961 55.409 57.345 0.042 0.000 1.261 101 W CB 0.926 30.405 29.460 0.032 0.000 1.298 101 W HN 0.323 nan 8.180 nan 0.000 0.539 102 P HA 0.072 nan 4.420 nan 0.000 0.287 102 P C 0.126 177.364 177.300 -0.104 0.000 1.281 102 P CA 0.204 63.086 63.100 -0.363 0.000 0.781 102 P CB 1.184 32.661 31.700 -0.372 0.000 0.903 103 T N 1.326 115.842 114.554 -0.063 0.000 2.849 103 T HA 0.429 4.780 4.350 0.002 0.000 0.276 103 T C -1.746 172.941 174.700 -0.022 0.000 0.971 103 T CA -1.710 60.423 62.100 0.055 0.000 0.949 103 T CB 0.098 68.994 68.868 0.046 0.000 1.093 103 T HN 0.110 nan 8.240 nan 0.000 0.545 104 P HA 0.153 nan 4.420 nan 0.000 0.235 104 P C 0.238 177.534 177.300 -0.006 0.000 1.177 104 P CA 0.457 63.555 63.100 -0.003 0.000 0.785 104 P CB -0.172 31.538 31.700 0.016 0.000 0.885 105 D N -1.662 118.737 120.400 -0.001 0.000 2.319 105 D HA 0.276 4.917 4.640 0.002 0.000 0.230 105 D C 1.312 177.613 176.300 0.002 0.000 1.094 105 D CA 0.354 54.356 54.000 0.003 0.000 0.856 105 D CB -0.649 40.156 40.800 0.009 0.000 0.915 105 D HN 0.114 nan 8.370 nan 0.000 0.517 106 G N 0.081 108.871 108.800 -0.016 0.000 2.175 106 G HA2 -0.312 3.650 3.960 0.002 0.000 0.244 106 G HA3 -0.312 3.650 3.960 0.002 0.000 0.244 106 G C 0.379 175.291 174.900 0.020 0.000 0.982 106 G CA -0.273 44.827 45.100 0.001 0.000 0.641 106 G HN 0.381 nan 8.290 nan 0.000 0.527 107 R N -0.204 120.286 120.500 -0.017 0.000 2.549 107 R HA 0.753 5.094 4.340 0.002 0.000 0.259 107 R C -0.211 176.022 176.300 -0.112 0.000 1.095 107 R CA -0.619 55.505 56.100 0.041 0.000 1.148 107 R CB 0.660 30.988 30.300 0.046 0.000 1.181 107 R HN 0.402 nan 8.270 nan 0.000 0.571 108 H N 0.364 119.477 119.070 0.070 0.000 2.759 108 H HA 0.354 4.911 4.556 0.002 0.000 0.354 108 H C -0.681 174.707 175.328 0.099 0.000 1.074 108 H CA -0.604 55.504 56.048 0.099 0.000 1.226 108 H CB 1.868 31.669 29.762 0.064 0.000 1.648 108 H HN 0.237 nan 8.280 nan 0.000 0.529 109 I N 2.327 123.028 120.570 0.218 0.000 2.354 109 I HA 0.023 4.194 4.170 0.002 0.000 0.292 109 I C 0.173 176.381 176.117 0.152 0.000 0.989 109 I CA -0.548 60.833 61.300 0.134 0.000 1.188 109 I CB 1.649 39.672 38.000 0.038 0.000 1.342 109 I HN 0.482 nan 8.210 nan 0.000 0.457 110 D N 6.279 126.749 120.400 0.117 0.000 2.422 110 D HA 0.120 4.761 4.640 0.002 0.000 0.227 110 D C 0.921 177.287 176.300 0.109 0.000 1.190 110 D CA -0.009 54.072 54.000 0.134 0.000 0.905 110 D CB 0.927 41.797 40.800 0.117 0.000 1.034 110 D HN 0.466 nan 8.370 nan 0.000 0.507 111 Q N 2.688 122.550 119.800 0.103 0.000 2.224 111 Q HA -0.095 4.246 4.340 0.002 0.000 0.203 111 Q C 1.539 177.546 176.000 0.010 0.000 0.970 111 Q CA 0.638 56.444 55.803 0.004 0.000 0.865 111 Q CB 0.478 29.175 28.738 -0.069 0.000 0.922 111 Q HN 0.589 nan 8.270 nan 0.000 0.445 112 I N 0.312 120.955 120.570 0.122 0.000 2.233 112 I HA -0.176 3.996 4.170 0.002 0.000 0.243 112 I C 2.124 178.300 176.117 0.098 0.000 1.093 112 I CA 1.423 62.798 61.300 0.125 0.000 1.380 112 I CB -1.328 36.860 38.000 0.313 0.000 1.067 112 I HN 0.139 nan 8.210 nan 0.000 0.413 113 T N 0.608 115.283 114.554 0.202 0.000 2.788 113 T HA -0.132 4.219 4.350 0.002 0.000 0.268 113 T C 1.924 176.656 174.700 0.052 0.000 1.044 113 T CA 1.868 64.063 62.100 0.158 0.000 1.139 113 T CB -0.241 68.758 68.868 0.217 0.000 0.867 113 T HN 0.322 nan 8.240 nan 0.000 0.454 114 T N 1.650 116.224 114.554 0.033 0.000 2.708 114 T HA -0.078 4.274 4.350 0.002 0.000 0.266 114 T C 2.125 176.800 174.700 -0.041 0.000 1.037 114 T CA 0.916 63.009 62.100 -0.011 0.000 1.146 114 T CB -0.539 68.309 68.868 -0.033 0.000 0.865 114 T HN 0.114 nan 8.240 nan 0.000 0.435 115 V N 1.407 121.285 119.914 -0.060 0.000 2.343 115 V HA -0.106 4.015 4.120 0.002 0.000 0.247 115 V C 2.495 178.509 176.094 -0.134 0.000 1.051 115 V CA 1.337 63.580 62.300 -0.095 0.000 1.036 115 V CB -0.538 31.223 31.823 -0.103 0.000 0.654 115 V HN 0.446 nan 8.190 nan 0.000 0.451 116 L N -0.194 120.955 121.223 -0.122 0.000 2.012 116 L HA -0.258 4.083 4.340 0.002 0.000 0.210 116 L C 2.282 179.103 176.870 -0.083 0.000 1.073 116 L CA 2.363 57.127 54.840 -0.125 0.000 0.748 116 L CB -0.857 41.142 42.059 -0.100 0.000 0.891 116 L HN 0.501 nan 8.230 nan 0.000 0.431 117 N N -0.861 117.810 118.700 -0.049 0.000 2.104 117 N HA -0.245 4.496 4.740 0.002 0.000 0.190 117 N C 1.801 177.285 175.510 -0.044 0.000 1.024 117 N CA 1.111 54.141 53.050 -0.035 0.000 0.853 117 N CB -0.028 38.449 38.487 -0.017 0.000 1.008 117 N HN 0.411 nan 8.380 nan 0.000 0.424 118 Q N 0.663 120.432 119.800 -0.051 0.000 2.050 118 Q HA -0.089 4.252 4.340 0.002 0.000 0.202 118 Q C 2.128 178.093 176.000 -0.057 0.000 0.980 118 Q CA 0.966 56.740 55.803 -0.048 0.000 0.840 118 Q CB -0.101 28.611 28.738 -0.044 0.000 0.898 118 Q HN 0.427 nan 8.270 nan 0.000 0.424 119 L N 0.335 121.508 121.223 -0.083 0.000 2.191 119 L HA -0.206 4.135 4.340 0.002 0.000 0.212 119 L C 2.089 178.916 176.870 -0.072 0.000 1.103 119 L CA 1.229 56.013 54.840 -0.092 0.000 0.769 119 L CB -0.153 41.816 42.059 -0.151 0.000 0.908 119 L HN 0.157 nan 8.230 nan 0.000 0.438 120 K N -0.831 119.531 120.400 -0.063 0.000 2.242 120 K HA 0.036 4.358 4.320 0.002 0.000 0.200 120 K C 1.401 177.978 176.600 -0.038 0.000 1.050 120 K CA 0.564 56.822 56.287 -0.048 0.000 0.981 120 K CB 0.267 32.741 32.500 -0.042 0.000 0.795 120 K HN 0.218 nan 8.250 nan 0.000 0.477 121 N N -0.049 118.629 118.700 -0.037 0.000 2.227 121 N HA -0.026 4.716 4.740 0.002 0.000 0.196 121 N C -0.473 175.019 175.510 -0.030 0.000 1.142 121 N CA 0.560 53.593 53.050 -0.029 0.000 0.887 121 N CB 1.099 39.572 38.487 -0.024 0.000 1.022 121 N HN 0.004 nan 8.380 nan 0.000 0.500 122 D N -0.227 120.152 120.400 -0.036 0.000 3.453 122 D HA 0.137 4.779 4.640 0.002 0.000 0.312 122 D C -1.999 174.277 176.300 -0.041 0.000 1.349 122 D CA -1.052 52.928 54.000 -0.034 0.000 0.739 122 D CB 0.677 41.460 40.800 -0.028 0.000 1.312 122 D HN -0.058 nan 8.370 nan 0.000 0.628 123 P HA -0.087 nan 4.420 nan 0.000 0.223 123 P C 0.667 177.916 177.300 -0.084 0.000 1.144 123 P CA 0.801 63.862 63.100 -0.065 0.000 0.783 123 P CB 0.524 32.179 31.700 -0.074 0.000 0.771 124 D N -0.478 119.879 120.400 -0.071 0.000 2.323 124 D HA -0.024 4.618 4.640 0.002 0.000 0.209 124 D C 0.957 177.233 176.300 -0.040 0.000 0.973 124 D CA 0.419 54.374 54.000 -0.076 0.000 0.874 124 D CB -0.251 40.517 40.800 -0.054 0.000 0.930 124 D HN 0.146 nan 8.370 nan 0.000 0.521 125 S N 0.599 116.285 115.700 -0.024 0.000 2.554 125 S HA -0.120 4.351 4.470 0.002 0.000 0.290 125 S C 0.939 175.554 174.600 0.024 0.000 1.309 125 S CA 0.282 58.480 58.200 -0.003 0.000 1.047 125 S CB 0.659 63.855 63.200 -0.008 0.000 0.828 125 S HN 0.078 nan 8.310 nan 0.000 0.509 126 E N 1.942 122.162 120.200 0.032 0.000 2.463 126 E HA 0.094 4.445 4.350 0.002 0.000 0.193 126 E C 0.583 177.212 176.600 0.047 0.000 1.041 126 E CA -0.101 56.334 56.400 0.058 0.000 0.879 126 E CB 0.204 29.933 29.700 0.049 0.000 0.997 126 E HN 0.707 nan 8.360 nan 0.000 0.478 127 R N 0.665 121.179 120.500 0.025 0.000 2.734 127 R HA 0.315 4.656 4.340 0.002 0.000 0.395 127 R C -0.444 175.844 176.300 -0.021 0.000 1.096 127 R CA -0.274 55.828 56.100 0.002 0.000 1.071 127 R CB -0.345 29.947 30.300 -0.013 0.000 1.348 127 R HN -0.021 nan 8.270 nan 0.000 0.600 128 I N 2.260 122.839 120.570 0.015 0.000 2.227 128 I HA 0.261 4.433 4.170 0.002 0.000 0.297 128 I C -0.324 175.786 176.117 -0.012 0.000 1.173 128 I CA -0.116 61.201 61.300 0.029 0.000 1.356 128 I CB 0.116 38.184 38.000 0.114 0.000 1.485 128 I HN 0.286 nan 8.210 nan 0.000 0.604 129 I N 4.959 125.431 120.570 -0.164 0.000 2.689 129 I HA 0.475 4.646 4.170 0.002 0.000 0.299 129 I C -0.596 175.186 176.117 -0.558 0.000 1.059 129 I CA -0.876 60.180 61.300 -0.408 0.000 1.055 129 I CB 2.752 40.473 38.000 -0.466 0.000 1.243 129 I HN -0.009 nan 8.210 nan 0.000 0.425 130 V N 3.636 122.995 119.914 -0.924 0.000 2.540 130 V HA 0.525 4.646 4.120 0.002 0.000 0.302 130 V C -0.442 175.133 176.094 -0.866 0.000 1.035 130 V CA -0.494 61.235 62.300 -0.951 0.000 0.873 130 V CB 1.861 32.784 31.823 -1.500 0.000 0.992 130 V HN 0.730 nan 8.190 nan 0.000 0.428 131 S N 2.846 118.309 115.700 -0.394 0.000 2.521 131 S HA 0.737 5.209 4.470 0.002 0.000 0.295 131 S C 0.561 175.421 174.600 0.434 0.000 1.098 131 S CA 0.232 58.439 58.200 0.011 0.000 0.999 131 S CB 1.938 65.196 63.200 0.097 0.000 1.034 131 S HN 1.001 nan 8.310 nan 0.000 0.483 132 A N 4.201 127.370 122.820 0.582 0.000 2.303 132 A HA 0.246 4.567 4.320 0.002 0.000 0.217 132 A C 0.640 178.470 177.584 0.409 0.000 1.205 132 A CA -0.428 51.932 52.037 0.540 0.000 0.875 132 A CB -0.058 19.250 19.000 0.513 0.000 0.910 132 A HN 0.869 nan 8.150 nan 0.000 0.501 133 W N 2.310 123.839 121.300 0.382 0.000 1.564 133 W HA 0.151 4.813 4.660 0.004 0.000 0.480 133 W C -0.262 176.404 176.519 0.246 0.000 0.699 133 W CA -0.255 57.252 57.345 0.270 0.000 1.985 133 W CB -0.569 29.057 29.460 0.276 0.000 1.738 133 W HN 0.401 nan 8.180 nan 0.000 0.218 134 N N 2.472 120.989 118.700 -0.304 0.000 2.555 134 N HA 0.054 4.796 4.740 0.002 0.000 0.244 134 N C 1.133 176.340 175.510 -0.504 0.000 1.114 134 N CA -0.326 52.352 53.050 -0.620 0.000 0.963 134 N CB 0.807 38.677 38.487 -1.029 0.000 1.276 134 N HN 0.019 nan 8.380 nan 0.000 0.510 135 V N 2.935 122.690 119.914 -0.266 0.000 2.317 135 V HA -0.247 3.875 4.120 0.002 0.000 0.251 135 V C 2.206 178.182 176.094 -0.196 0.000 1.065 135 V CA 2.292 64.478 62.300 -0.189 0.000 1.049 135 V CB -0.657 31.200 31.823 0.056 0.000 0.651 135 V HN 0.826 nan 8.190 nan 0.000 0.450 136 G N -1.496 107.186 108.800 -0.196 0.000 2.744 136 G HA2 -0.075 3.887 3.960 0.002 0.000 0.211 136 G HA3 -0.075 3.887 3.960 0.002 0.000 0.211 136 G C 1.198 175.967 174.900 -0.218 0.000 1.143 136 G CA 0.356 45.352 45.100 -0.173 0.000 0.788 136 G HN 0.600 nan 8.290 nan 0.000 0.534 137 E N -0.731 119.289 120.200 -0.301 0.000 2.601 137 E HA 0.140 4.491 4.350 0.002 0.000 0.219 137 E C 1.609 178.040 176.600 -0.281 0.000 0.964 137 E CA -0.506 55.726 56.400 -0.280 0.000 1.050 137 E CB 0.326 29.826 29.700 -0.333 0.000 1.068 137 E HN 0.137 nan 8.360 nan 0.000 0.496 138 L N 2.855 123.878 121.223 -0.334 0.000 2.051 138 L HA -0.247 4.095 4.340 0.002 0.000 0.214 138 L C 2.071 178.814 176.870 -0.213 0.000 1.076 138 L CA 2.181 56.810 54.840 -0.352 0.000 0.758 138 L CB -0.597 41.226 42.059 -0.393 0.000 0.890 138 L HN 0.280 nan 8.230 nan 0.000 0.433 139 D N -1.073 119.234 120.400 -0.154 0.000 2.350 139 D HA -0.206 4.436 4.640 0.002 0.000 0.216 139 D C 1.381 177.633 176.300 -0.081 0.000 0.968 139 D CA 0.915 54.859 54.000 -0.093 0.000 0.894 139 D CB -0.235 40.525 40.800 -0.066 0.000 0.909 139 D HN 0.407 nan 8.370 nan 0.000 0.520 140 K N -0.441 119.894 120.400 -0.109 0.000 2.374 140 K HA 0.216 4.537 4.320 0.002 0.000 0.196 140 K C 0.731 177.279 176.600 -0.087 0.000 1.023 140 K CA -0.107 56.128 56.287 -0.087 0.000 1.103 140 K CB 0.389 32.830 32.500 -0.098 0.000 0.848 140 K HN 0.191 nan 8.250 nan 0.000 0.528 141 M N 0.449 119.982 119.600 -0.111 0.000 2.249 141 M HA 0.223 4.704 4.480 0.002 0.000 0.351 141 M C 1.195 177.480 176.300 -0.026 0.000 1.180 141 M CA -0.302 54.933 55.300 -0.109 0.000 1.127 141 M CB 1.466 33.952 32.600 -0.191 0.000 1.546 141 M HN 0.019 nan 8.290 nan 0.000 0.461 142 A N 3.906 126.743 122.820 0.028 0.000 1.972 142 A HA 0.135 4.457 4.320 0.002 0.000 0.219 142 A C 0.794 178.479 177.584 0.169 0.000 1.169 142 A CA 1.212 53.334 52.037 0.143 0.000 0.635 142 A CB 0.122 19.268 19.000 0.243 0.000 0.810 142 A HN 0.734 nan 8.150 nan 0.000 0.446 143 L N -1.837 119.439 121.223 0.090 0.000 2.472 143 L HA 0.561 4.903 4.340 0.002 0.000 0.260 143 L C -0.284 176.584 176.870 -0.003 0.000 0.963 143 L CA -0.933 53.953 54.840 0.077 0.000 0.829 143 L CB 2.069 44.161 42.059 0.055 0.000 1.348 143 L HN 0.193 nan 8.230 nan 0.000 0.408 144 A N 3.791 126.625 122.820 0.025 0.000 2.407 144 A HA 0.584 4.905 4.320 0.002 0.000 0.248 144 A C -2.390 175.233 177.584 0.065 0.000 1.082 144 A CA -0.996 51.020 52.037 -0.036 0.000 0.785 144 A CB -0.367 18.673 19.000 0.066 0.000 1.020 144 A HN 0.405 nan 8.150 nan 0.000 0.489 145 P HA 0.081 nan 4.420 nan 0.000 0.262 145 P C 0.229 177.766 177.300 0.395 0.000 1.182 145 P CA -0.138 62.990 63.100 0.047 0.000 0.761 145 P CB 0.380 32.123 31.700 0.072 0.000 0.795 146 C N 1.485 121.041 119.300 0.426 0.000 2.564 146 C HA -0.001 4.461 4.460 0.002 0.000 0.281 146 C C 1.053 176.308 174.990 0.442 0.000 1.314 146 C CA 0.370 59.639 59.018 0.417 0.000 1.706 146 C CB -1.689 26.309 27.740 0.430 0.000 2.109 146 C HN 0.678 nan 8.230 nan 0.000 0.502 147 H N -0.186 119.204 119.070 0.533 0.000 2.911 147 H HA 0.589 5.147 4.556 0.002 0.000 0.273 147 H C 0.482 176.190 175.328 0.634 0.000 1.157 147 H CA 0.228 56.554 56.048 0.463 0.000 1.402 147 H CB 0.447 30.477 29.762 0.445 0.000 1.463 147 H HN 0.267 nan 8.280 nan 0.000 0.475 148 A N 3.742 126.912 122.820 0.584 0.000 2.085 148 A HA 0.214 4.535 4.320 0.002 0.000 0.208 148 A C -0.083 177.931 177.584 0.717 0.000 1.191 148 A CA 0.148 52.575 52.037 0.649 0.000 0.799 148 A CB 0.213 19.558 19.000 0.576 0.000 0.877 148 A HN 0.617 nan 8.150 nan 0.000 0.473 149 F N 0.035 120.255 119.950 0.450 0.000 2.622 149 F HA 0.531 5.060 4.527 0.002 0.000 0.318 149 F C -1.813 174.179 175.800 0.321 0.000 1.135 149 F CA -1.701 56.479 58.000 0.299 0.000 1.015 149 F CB 1.417 40.514 39.000 0.162 0.000 1.275 149 F HN 0.176 nan 8.300 nan 0.000 0.457 150 F N 3.153 122.989 119.950 -0.191 0.000 2.601 150 F HA 0.714 5.242 4.527 0.002 0.000 0.309 150 F C -1.540 174.048 175.800 -0.354 0.000 1.089 150 F CA -0.877 57.013 58.000 -0.184 0.000 0.940 150 F CB 1.764 40.677 39.000 -0.144 0.000 1.273 150 F HN 0.601 nan 8.300 nan 0.000 0.450 151 Q N 2.267 121.983 119.800 -0.139 0.000 2.347 151 Q HA 0.593 4.934 4.340 0.002 0.000 0.271 151 Q C -2.126 173.752 176.000 -0.203 0.000 1.064 151 Q CA -0.691 55.007 55.803 -0.174 0.000 0.800 151 Q CB 2.200 30.930 28.738 -0.013 0.000 1.304 151 Q HN 0.721 nan 8.270 nan 0.000 0.438 152 F N 2.106 122.120 119.950 0.106 0.000 2.432 152 F HA 0.553 5.081 4.527 0.002 0.000 0.329 152 F C -0.610 175.305 175.800 0.192 0.000 1.076 152 F CA -0.437 57.653 58.000 0.150 0.000 1.018 152 F CB 1.253 40.312 39.000 0.098 0.000 1.201 152 F HN 0.510 nan 8.300 nan 0.000 0.489 153 Y N 0.826 121.265 120.300 0.233 0.000 2.519 153 Y HA 0.675 5.226 4.550 0.002 0.000 0.336 153 Y C -1.976 173.992 175.900 0.114 0.000 1.089 153 Y CA -1.067 57.109 58.100 0.127 0.000 1.025 153 Y CB 1.515 40.024 38.460 0.082 0.000 1.318 153 Y HN 0.354 nan 8.280 nan 0.000 0.452 154 V N 4.393 124.063 119.914 -0.407 0.000 2.604 154 V HA 0.988 5.109 4.120 0.002 0.000 0.305 154 V C -0.759 175.055 176.094 -0.467 0.000 1.043 154 V CA -0.246 61.885 62.300 -0.281 0.000 0.888 154 V CB 1.327 33.051 31.823 -0.166 0.000 0.995 154 V HN 1.006 nan 8.190 nan 0.000 0.429 155 A N 2.426 125.127 122.820 -0.198 0.000 2.532 155 A HA 0.672 4.994 4.320 0.002 0.000 0.296 155 A C -0.502 177.071 177.584 -0.018 0.000 1.058 155 A CA -0.481 51.486 52.037 -0.116 0.000 0.729 155 A CB 1.137 20.136 19.000 -0.001 0.000 1.285 155 A HN 0.852 nan 8.150 nan 0.000 0.396 156 D N 1.266 121.656 120.400 -0.017 0.000 2.772 156 D HA -0.185 4.457 4.640 0.002 0.000 0.233 156 D C 1.111 177.411 176.300 0.001 0.000 1.143 156 D CA 2.920 56.921 54.000 0.001 0.000 0.700 156 D CB -1.385 39.428 40.800 0.022 0.000 1.076 156 D HN 2.310 nan 8.370 nan 0.000 0.430 157 G N -0.562 108.229 108.800 -0.014 0.000 2.168 157 G HA2 -0.373 3.589 3.960 0.002 0.000 0.257 157 G HA3 -0.373 3.589 3.960 0.002 0.000 0.257 157 G C 0.152 175.053 174.900 0.001 0.000 0.997 157 G CA 0.902 45.996 45.100 -0.011 0.000 0.708 157 G HN 0.512 nan 8.290 nan 0.000 0.520 158 K N -0.811 119.596 120.400 0.011 0.000 2.324 158 K HA 0.680 5.002 4.320 0.002 0.000 0.253 158 K C -0.598 176.035 176.600 0.055 0.000 0.932 158 K CA -1.111 55.197 56.287 0.034 0.000 0.799 158 K CB 2.272 34.806 32.500 0.056 0.000 1.154 158 K HN 0.084 nan 8.250 nan 0.000 0.425 159 L N 1.798 123.061 121.223 0.066 0.000 2.264 159 L HA 0.370 4.712 4.340 0.002 0.000 0.289 159 L C -0.822 176.165 176.870 0.195 0.000 1.044 159 L CA 0.461 55.375 54.840 0.122 0.000 0.807 159 L CB 1.261 43.373 42.059 0.088 0.000 1.192 159 L HN 0.531 nan 8.230 nan 0.000 0.425 160 S N 3.358 119.225 115.700 0.279 0.000 2.648 160 S HA 0.751 5.222 4.470 0.002 0.000 0.305 160 S C -1.342 173.452 174.600 0.323 0.000 1.094 160 S CA -0.583 57.787 58.200 0.283 0.000 0.983 160 S CB 1.678 65.040 63.200 0.271 0.000 1.101 160 S HN 0.836 nan 8.310 nan 0.000 0.514 161 C N 1.944 121.395 119.300 0.253 0.000 2.891 161 C HA 0.673 5.135 4.460 0.002 0.000 0.342 161 C C -1.431 173.611 174.990 0.086 0.000 1.126 161 C CA -0.363 58.731 59.018 0.127 0.000 1.322 161 C CB 1.028 28.850 27.740 0.136 0.000 1.763 161 C HN 0.978 nan 8.230 nan 0.000 0.491 162 Q N 3.812 123.598 119.800 -0.024 0.000 2.330 162 Q HA 0.723 5.064 4.340 0.002 0.000 0.269 162 Q C -1.655 174.321 176.000 -0.040 0.000 1.022 162 Q CA -0.626 55.119 55.803 -0.097 0.000 0.796 162 Q CB 1.782 30.465 28.738 -0.093 0.000 1.271 162 Q HN 0.811 nan 8.270 nan 0.000 0.450 163 L N 4.319 125.459 121.223 -0.138 0.000 2.329 163 L HA 0.483 4.824 4.340 0.002 0.000 0.279 163 L C -1.933 174.844 176.870 -0.154 0.000 1.014 163 L CA -0.524 54.264 54.840 -0.087 0.000 0.814 163 L CB 1.423 43.355 42.059 -0.212 0.000 1.257 163 L HN 0.717 nan 8.230 nan 0.000 0.424 164 Y N 4.045 124.293 120.300 -0.086 0.000 2.369 164 Y HA 0.444 4.995 4.550 0.002 0.000 0.337 164 Y C -0.418 175.411 175.900 -0.119 0.000 0.961 164 Y CA -0.206 57.782 58.100 -0.186 0.000 1.186 164 Y CB 0.960 39.351 38.460 -0.115 0.000 1.139 164 Y HN 0.743 nan 8.280 nan 0.000 0.494 165 Q N 6.171 125.523 119.800 -0.747 0.000 2.400 165 Q HA 0.242 4.584 4.340 0.002 0.000 0.255 165 Q C 0.879 176.591 176.000 -0.479 0.000 1.008 165 Q CA -0.697 54.908 55.803 -0.331 0.000 0.841 165 Q CB 0.817 29.515 28.738 -0.067 0.000 1.220 165 Q HN 0.947 nan 8.270 nan 0.000 0.474 166 R N 1.438 121.843 120.500 -0.159 0.000 2.096 166 R HA 0.018 4.360 4.340 0.002 0.000 0.235 166 R C 0.342 176.679 176.300 0.062 0.000 1.127 166 R CA 1.129 57.207 56.100 -0.037 0.000 0.968 166 R CB 0.108 30.450 30.300 0.070 0.000 0.861 166 R HN 0.276 nan 8.270 nan 0.000 0.440 167 S N -1.241 114.545 115.700 0.144 0.000 2.547 167 S HA 0.541 5.013 4.470 0.002 0.000 0.281 167 S C -1.726 172.996 174.600 0.204 0.000 1.118 167 S CA -0.752 57.586 58.200 0.230 0.000 0.947 167 S CB 1.718 65.111 63.200 0.322 0.000 1.053 167 S HN 0.393 nan 8.310 nan 0.000 0.482 168 C N 4.551 123.892 119.300 0.068 0.000 2.446 168 C HA 0.585 5.047 4.460 0.002 0.000 0.329 168 C C -1.003 173.782 174.990 -0.343 0.000 1.166 168 C CA -0.686 58.350 59.018 0.031 0.000 1.341 168 C CB 0.742 28.649 27.740 0.279 0.000 1.970 168 C HN 0.938 nan 8.230 nan 0.000 0.452 169 D N 4.551 124.911 120.400 -0.067 0.000 2.393 169 D HA 0.167 4.808 4.640 0.002 0.000 0.232 169 D C 1.131 177.499 176.300 0.114 0.000 1.192 169 D CA 0.098 54.136 54.000 0.064 0.000 0.882 169 D CB 1.431 42.460 40.800 0.381 0.000 1.038 169 D HN 0.481 nan 8.370 nan 0.000 0.499 170 V N 4.631 124.579 119.914 0.058 0.000 2.287 170 V HA -0.233 3.888 4.120 0.002 0.000 0.248 170 V C 2.014 178.232 176.094 0.206 0.000 1.053 170 V CA 1.506 63.852 62.300 0.076 0.000 1.027 170 V CB -0.713 31.093 31.823 -0.029 0.000 0.646 170 V HN 0.571 nan 8.190 nan 0.000 0.447 171 F N -0.627 119.417 119.950 0.156 0.000 2.149 171 F HA -0.053 4.476 4.527 0.002 0.000 0.294 171 F C 1.961 177.821 175.800 0.100 0.000 1.095 171 F CA 1.524 59.605 58.000 0.134 0.000 1.276 171 F CB -0.029 38.990 39.000 0.033 0.000 1.023 171 F HN 0.030 nan 8.300 nan 0.000 0.480 172 L N -0.126 121.252 121.223 0.258 0.000 2.130 172 L HA 0.230 4.572 4.340 0.002 0.000 0.200 172 L C 2.544 179.433 176.870 0.033 0.000 1.075 172 L CA 1.969 56.879 54.840 0.115 0.000 0.768 172 L CB -1.398 40.788 42.059 0.211 0.000 0.933 172 L HN 0.213 nan 8.230 nan 0.000 0.451 173 G N -1.236 107.618 108.800 0.089 0.000 2.408 173 G HA2 -0.168 3.794 3.960 0.002 0.000 0.213 173 G HA3 -0.168 3.794 3.960 0.002 0.000 0.213 173 G C 1.536 176.506 174.900 0.117 0.000 1.177 173 G CA 0.579 45.724 45.100 0.074 0.000 0.802 173 G HN 0.255 nan 8.290 nan 0.000 0.533 174 L N 1.964 123.240 121.223 0.089 0.000 2.034 174 L HA -0.074 4.268 4.340 0.002 0.000 0.217 174 L C 0.071 176.889 176.870 -0.087 0.000 1.077 174 L CA 2.292 57.133 54.840 0.002 0.000 0.769 174 L CB -1.119 40.921 42.059 -0.032 0.000 0.890 174 L HN 0.136 nan 8.230 nan 0.000 0.435 175 P HA -0.173 nan 4.420 nan 0.000 0.216 175 P C 1.666 178.877 177.300 -0.149 0.000 1.150 175 P CA 1.458 64.381 63.100 -0.296 0.000 0.837 175 P CB -0.140 31.363 31.700 -0.328 0.000 0.786 176 F N 0.276 120.127 119.950 -0.165 0.000 2.084 176 F HA -0.151 4.378 4.527 0.002 0.000 0.296 176 F C 2.032 177.773 175.800 -0.098 0.000 1.111 176 F CA 1.755 59.688 58.000 -0.112 0.000 1.224 176 F CB -1.298 37.671 39.000 -0.052 0.000 0.991 176 F HN -0.099 nan 8.300 nan 0.000 0.471 177 N N 0.210 119.009 118.700 0.166 0.000 2.104 177 N HA -0.202 4.539 4.740 0.002 0.000 0.190 177 N C 1.857 177.411 175.510 0.073 0.000 1.024 177 N CA 1.618 54.755 53.050 0.144 0.000 0.853 177 N CB -0.278 38.350 38.487 0.235 0.000 1.008 177 N HN 0.204 nan 8.380 nan 0.000 0.424 178 I N 1.002 121.525 120.570 -0.078 0.000 2.142 178 I HA -0.256 3.916 4.170 0.002 0.000 0.240 178 I C 2.491 178.330 176.117 -0.463 0.000 1.078 178 I CA 1.022 62.176 61.300 -0.244 0.000 1.343 178 I CB -0.410 37.341 38.000 -0.416 0.000 1.046 178 I HN 0.166 nan 8.210 nan 0.000 0.405 179 A N -0.293 122.264 122.820 -0.437 0.000 1.940 179 A HA -0.253 4.068 4.320 0.002 0.000 0.219 179 A C 2.487 179.894 177.584 -0.295 0.000 1.176 179 A CA 2.282 54.037 52.037 -0.470 0.000 0.631 179 A CB -0.872 17.916 19.000 -0.355 0.000 0.814 179 A HN 0.413 nan 8.150 nan 0.000 0.446 180 S N -1.679 113.868 115.700 -0.255 0.000 2.348 180 S HA -0.190 4.282 4.470 0.002 0.000 0.221 180 S C 1.924 176.310 174.600 -0.357 0.000 1.033 180 S CA 1.732 59.783 58.200 -0.249 0.000 1.010 180 S CB -0.536 62.555 63.200 -0.181 0.000 0.891 180 S HN 0.607 nan 8.310 nan 0.000 0.442 181 Y N 1.560 121.611 120.300 -0.416 0.000 2.200 181 Y HA 0.048 4.599 4.550 0.002 0.000 0.290 181 Y C 2.737 178.308 175.900 -0.548 0.000 1.137 181 Y CA 0.943 58.709 58.100 -0.558 0.000 1.163 181 Y CB -0.777 37.197 38.460 -0.810 0.000 0.988 181 Y HN 0.374 nan 8.280 nan 0.000 0.518 182 A N -0.447 122.047 122.820 -0.545 0.000 1.972 182 A HA -0.180 4.141 4.320 0.002 0.000 0.219 182 A C 2.136 179.797 177.584 0.128 0.000 1.169 182 A CA 1.516 53.386 52.037 -0.279 0.000 0.635 182 A CB -0.926 17.771 19.000 -0.505 0.000 0.810 182 A HN 0.406 nan 8.150 nan 0.000 0.446 183 L N -0.892 120.378 121.223 0.078 0.000 2.027 183 L HA -0.075 4.267 4.340 0.002 0.000 0.206 183 L C 2.247 179.105 176.870 -0.021 0.000 1.074 183 L CA 1.866 56.736 54.840 0.050 0.000 0.745 183 L CB -0.762 41.195 42.059 -0.169 0.000 0.898 183 L HN 0.364 nan 8.230 nan 0.000 0.433 184 L N -1.289 119.880 121.223 -0.089 0.000 2.046 184 L HA -0.162 4.179 4.340 0.002 0.000 0.208 184 L C 2.393 179.295 176.870 0.053 0.000 1.077 184 L CA 1.645 56.454 54.840 -0.052 0.000 0.747 184 L CB -0.614 41.379 42.059 -0.111 0.000 0.896 184 L HN 0.105 nan 8.230 nan 0.000 0.432 185 V N -0.694 119.282 119.914 0.104 0.000 2.295 185 V HA -0.353 3.768 4.120 0.002 0.000 0.246 185 V C 2.411 178.534 176.094 0.047 0.000 1.049 185 V CA 2.162 64.549 62.300 0.146 0.000 1.024 185 V CB -0.942 30.971 31.823 0.148 0.000 0.648 185 V HN 0.559 nan 8.190 nan 0.000 0.447 186 H N -0.719 118.381 119.070 0.050 0.000 2.352 186 H HA -0.144 4.413 4.556 0.002 0.000 0.299 186 H C 2.286 177.612 175.328 -0.003 0.000 1.097 186 H CA 2.179 58.252 56.048 0.041 0.000 1.311 186 H CB -0.273 29.522 29.762 0.054 0.000 1.377 186 H HN 0.333 nan 8.280 nan 0.000 0.504 187 M N -0.971 118.656 119.600 0.045 0.000 2.132 187 M HA -0.166 4.315 4.480 0.002 0.000 0.263 187 M C 2.015 178.285 176.300 -0.050 0.000 1.065 187 M CA 1.213 56.443 55.300 -0.118 0.000 1.122 187 M CB -0.018 32.358 32.600 -0.374 0.000 1.365 187 M HN 0.246 nan 8.290 nan 0.000 0.411 188 M N 0.145 119.707 119.600 -0.064 0.000 2.086 188 M HA -0.120 4.361 4.480 0.002 0.000 0.261 188 M C 2.567 178.819 176.300 -0.079 0.000 1.067 188 M CA 1.870 57.100 55.300 -0.118 0.000 1.116 188 M CB -1.207 31.254 32.600 -0.230 0.000 1.348 188 M HN 0.375 nan 8.290 nan 0.000 0.407 189 A N -0.171 122.623 122.820 -0.044 0.000 1.883 189 A HA -0.258 4.064 4.320 0.002 0.000 0.217 189 A C 2.100 179.683 177.584 -0.001 0.000 1.186 189 A CA 2.125 54.146 52.037 -0.028 0.000 0.624 189 A CB -0.959 18.022 19.000 -0.032 0.000 0.822 189 A HN 0.646 nan 8.150 nan 0.000 0.444 190 Q N -1.201 118.620 119.800 0.035 0.000 2.124 190 Q HA -0.228 4.113 4.340 0.002 0.000 0.202 190 Q C 2.024 178.053 176.000 0.048 0.000 0.977 190 Q CA 1.577 57.418 55.803 0.063 0.000 0.850 190 Q CB -0.140 28.673 28.738 0.125 0.000 0.901 190 Q HN 0.617 nan 8.270 nan 0.000 0.429 191 Q N -0.750 119.076 119.800 0.044 0.000 2.291 191 Q HA -0.075 4.267 4.340 0.002 0.000 0.205 191 Q C 1.486 177.476 176.000 -0.017 0.000 0.970 191 Q CA 0.907 56.721 55.803 0.019 0.000 0.876 191 Q CB 0.149 28.891 28.738 0.006 0.000 0.935 191 Q HN 0.455 nan 8.270 nan 0.000 0.455 192 C N 0.822 120.104 119.300 -0.030 0.000 2.884 192 C HA 0.145 4.607 4.460 0.002 0.000 0.287 192 C C 0.015 174.989 174.990 -0.027 0.000 1.310 192 C CA -0.789 58.205 59.018 -0.040 0.000 1.725 192 C CB -0.499 27.201 27.740 -0.065 0.000 2.060 192 C HN 0.438 nan 8.230 nan 0.000 0.618 193 D N 1.377 121.769 120.400 -0.014 0.000 2.689 193 D HA -0.148 4.493 4.640 0.002 0.000 0.237 193 D C -0.229 176.064 176.300 -0.011 0.000 1.148 193 D CA 0.895 54.890 54.000 -0.009 0.000 0.656 193 D CB -0.791 40.002 40.800 -0.011 0.000 1.050 193 D HN 0.496 nan 8.370 nan 0.000 0.426 194 L N -0.201 121.015 121.223 -0.012 0.000 2.286 194 L HA 0.400 4.741 4.340 0.002 0.000 0.265 194 L C 0.938 177.806 176.870 -0.004 0.000 1.012 194 L CA -0.958 53.875 54.840 -0.011 0.000 0.818 194 L CB 1.642 43.690 42.059 -0.019 0.000 1.337 194 L HN -0.210 nan 8.230 nan 0.000 0.438 195 E N 0.652 120.852 120.200 0.000 0.000 2.280 195 E HA 0.339 4.690 4.350 0.002 0.000 0.264 195 E C -0.830 175.764 176.600 -0.010 0.000 1.064 195 E CA -0.536 55.866 56.400 0.003 0.000 0.900 195 E CB 2.175 31.884 29.700 0.014 0.000 1.123 195 E HN 0.323 nan 8.360 nan 0.000 0.418 196 V N -0.949 118.941 119.914 -0.040 0.000 2.649 196 V HA 0.693 4.815 4.120 0.002 0.000 0.292 196 V C 0.597 176.693 176.094 0.004 0.000 1.055 196 V CA 0.000 62.253 62.300 -0.078 0.000 1.023 196 V CB 1.001 32.653 31.823 -0.286 0.000 0.992 196 V HN 0.696 nan 8.190 nan 0.000 0.480 197 G N 2.784 111.615 108.800 0.051 0.000 3.441 197 G HA2 0.381 4.342 3.960 0.002 0.000 0.195 197 G HA3 0.381 4.342 3.960 0.002 0.000 0.195 197 G C -0.684 174.289 174.900 0.121 0.000 1.633 197 G CA -0.330 44.826 45.100 0.094 0.000 0.895 197 G HN 0.695 nan 8.290 nan 0.000 0.654 198 D N -0.314 120.175 120.400 0.150 0.000 2.181 198 D HA 0.469 5.111 4.640 0.002 0.000 0.248 198 D C -1.422 175.031 176.300 0.255 0.000 1.020 198 D CA -0.249 53.854 54.000 0.171 0.000 0.891 198 D CB 2.276 43.137 40.800 0.102 0.000 1.187 198 D HN 0.042 nan 8.370 nan 0.000 0.443 199 F N 2.242 122.288 119.950 0.160 0.000 2.402 199 F HA 0.377 4.905 4.527 0.002 0.000 0.355 199 F C -1.083 174.858 175.800 0.235 0.000 1.123 199 F CA -0.845 57.260 58.000 0.175 0.000 1.021 199 F CB 0.859 39.958 39.000 0.165 0.000 1.160 199 F HN -0.030 nan 8.300 nan 0.000 0.451 200 V N 6.943 126.584 119.914 -0.454 0.000 2.370 200 V HA 0.147 4.268 4.120 0.002 0.000 0.279 200 V C -0.978 174.718 176.094 -0.663 0.000 1.029 200 V CA -0.715 61.331 62.300 -0.423 0.000 0.870 200 V CB 1.049 32.731 31.823 -0.236 0.000 0.984 200 V HN 0.840 nan 8.190 nan 0.000 0.451 201 W N 4.605 125.546 121.300 -0.599 0.000 2.349 201 W HA 0.631 5.292 4.660 0.002 0.000 0.309 201 W C -0.118 176.270 176.519 -0.218 0.000 1.083 201 W CA -0.073 57.025 57.345 -0.411 0.000 1.224 201 W CB 1.536 30.929 29.460 -0.112 0.000 1.256 201 W HN 0.533 nan 8.180 nan 0.000 0.461 202 T N 4.920 118.947 114.554 -0.878 0.000 2.824 202 T HA 0.636 4.988 4.350 0.002 0.000 0.282 202 T C -0.123 173.674 174.700 -1.504 0.000 0.993 202 T CA -0.490 61.101 62.100 -0.848 0.000 0.967 202 T CB 1.381 70.002 68.868 -0.411 0.000 0.960 202 T HN 0.577 nan 8.240 nan 0.000 0.441 203 G N 0.785 108.785 108.800 -1.333 0.000 2.453 203 G HA2 0.629 4.590 3.960 0.002 0.000 0.323 203 G HA3 0.629 4.590 3.960 0.002 0.000 0.323 203 G C 0.435 174.882 174.900 -0.755 0.000 1.198 203 G CA -0.537 43.860 45.100 -1.172 0.000 0.959 203 G HN 0.811 nan 8.290 nan 0.000 0.482 204 G N -0.384 108.031 108.800 -0.641 0.000 2.756 204 G HA2 0.178 4.140 3.960 0.002 0.000 0.203 204 G HA3 0.178 4.140 3.960 0.002 0.000 0.203 204 G C -0.134 174.760 174.900 -0.010 0.000 2.015 204 G CA 0.021 44.885 45.100 -0.394 0.000 0.835 204 G HN 0.549 nan 8.290 nan 0.000 0.648 205 D N 1.555 122.116 120.400 0.268 0.000 2.359 205 D HA 0.284 4.926 4.640 0.002 0.000 0.250 205 D C -0.539 175.924 176.300 0.272 0.000 1.264 205 D CA 0.243 54.459 54.000 0.360 0.000 0.911 205 D CB 0.150 41.151 40.800 0.335 0.000 1.056 205 D HN -0.033 nan 8.370 nan 0.000 0.499 206 T N 5.589 120.268 114.554 0.209 0.000 2.756 206 T HA 0.299 4.650 4.350 0.002 0.000 0.290 206 T C -0.061 174.691 174.700 0.087 0.000 0.985 206 T CA -0.708 61.456 62.100 0.107 0.000 0.955 206 T CB 0.745 69.706 68.868 0.154 0.000 0.930 206 T HN 0.424 nan 8.240 nan 0.000 0.451 207 H N 1.669 120.760 119.070 0.034 0.000 2.949 207 H HA 0.701 5.258 4.556 0.002 0.000 0.356 207 H C -1.817 173.481 175.328 -0.049 0.000 1.212 207 H CA -1.361 54.656 56.048 -0.050 0.000 1.136 207 H CB 1.202 30.869 29.762 -0.158 0.000 1.869 207 H HN 0.247 nan 8.280 nan 0.000 0.556 208 L N 1.893 123.167 121.223 0.085 0.000 2.356 208 L HA 0.312 4.653 4.340 0.002 0.000 0.277 208 L C -0.888 175.996 176.870 0.024 0.000 0.996 208 L CA -0.818 54.085 54.840 0.105 0.000 0.822 208 L CB 0.813 42.912 42.059 0.067 0.000 1.256 208 L HN 0.572 nan 8.230 nan 0.000 0.413 209 Y N 1.650 121.993 120.300 0.071 0.000 2.379 209 Y HA 0.041 4.592 4.550 0.002 0.000 0.337 209 Y C 1.899 177.727 175.900 -0.120 0.000 1.238 209 Y CA 0.579 58.613 58.100 -0.109 0.000 1.405 209 Y CB 0.936 39.160 38.460 -0.393 0.000 1.310 209 Y HN 0.701 nan 8.280 nan 0.000 0.569 210 S N 1.078 116.815 115.700 0.062 0.000 2.387 210 S HA -0.212 4.259 4.470 0.002 0.000 0.230 210 S C 1.243 175.857 174.600 0.024 0.000 1.035 210 S CA 1.619 59.839 58.200 0.035 0.000 1.014 210 S CB -0.414 62.806 63.200 0.032 0.000 0.836 210 S HN 0.779 nan 8.310 nan 0.000 0.466 211 N N 0.492 119.184 118.700 -0.013 0.000 2.375 211 N HA 0.005 4.746 4.740 0.002 0.000 0.220 211 N C 0.115 175.679 175.510 0.089 0.000 1.170 211 N CA 0.258 53.308 53.050 -0.000 0.000 0.833 211 N CB -0.736 37.741 38.487 -0.017 0.000 1.069 211 N HN 0.559 nan 8.380 nan 0.000 0.479 212 H N -1.250 117.794 119.070 -0.043 0.000 3.233 212 H HA 0.270 4.827 4.556 0.002 0.000 0.263 212 H C 1.084 176.282 175.328 -0.217 0.000 1.168 212 H CA -0.508 55.416 56.048 -0.207 0.000 1.159 212 H CB 0.629 30.293 29.762 -0.163 0.000 1.593 212 H HN 0.009 nan 8.280 nan 0.000 0.580 213 M N 0.814 120.427 119.600 0.022 0.000 2.080 213 M HA -0.170 4.311 4.480 0.002 0.000 0.260 213 M C 1.304 177.630 176.300 0.042 0.000 1.068 213 M CA 1.498 56.805 55.300 0.013 0.000 1.109 213 M CB -0.549 32.111 32.600 0.101 0.000 1.342 213 M HN 0.312 nan 8.290 nan 0.000 0.405 214 D N -0.043 120.390 120.400 0.056 0.000 2.117 214 D HA -0.150 4.491 4.640 0.002 0.000 0.197 214 D C 2.119 178.419 176.300 0.000 0.000 0.987 214 D CA 1.154 55.198 54.000 0.074 0.000 0.829 214 D CB -0.259 40.564 40.800 0.038 0.000 0.961 214 D HN 0.394 nan 8.370 nan 0.000 0.460 215 Q N 0.059 119.776 119.800 -0.139 0.000 2.084 215 Q HA -0.082 4.259 4.340 0.002 0.000 0.202 215 Q C 2.233 178.179 176.000 -0.088 0.000 0.978 215 Q CA 1.447 57.118 55.803 -0.219 0.000 0.844 215 Q CB -0.506 27.809 28.738 -0.704 0.000 0.898 215 Q HN 0.175 nan 8.270 nan 0.000 0.426 216 T N 0.035 114.485 114.554 -0.174 0.000 2.708 216 T HA -0.154 4.198 4.350 0.002 0.000 0.266 216 T C 1.408 176.046 174.700 -0.104 0.000 1.037 216 T CA 1.426 63.485 62.100 -0.068 0.000 1.146 216 T CB -0.302 68.447 68.868 -0.198 0.000 0.865 216 T HN 0.387 nan 8.240 nan 0.000 0.435 217 H N 0.256 119.342 119.070 0.027 0.000 2.423 217 H HA 0.074 4.631 4.556 0.002 0.000 0.297 217 H C 2.301 177.643 175.328 0.022 0.000 1.075 217 H CA 0.796 56.856 56.048 0.019 0.000 1.342 217 H CB -0.508 29.258 29.762 0.007 0.000 1.395 217 H HN 0.191 nan 8.280 nan 0.000 0.530 218 L N 1.088 122.385 121.223 0.123 0.000 1.994 218 L HA -0.206 4.136 4.340 0.002 0.000 0.208 218 L C 2.828 179.736 176.870 0.063 0.000 1.071 218 L CA 1.681 56.569 54.840 0.082 0.000 0.745 218 L CB -0.500 41.602 42.059 0.071 0.000 0.892 218 L HN 0.165 nan 8.230 nan 0.000 0.431 219 Q N -1.236 118.623 119.800 0.097 0.000 2.061 219 Q HA -0.251 4.090 4.340 0.002 0.000 0.204 219 Q C 2.149 178.167 176.000 0.030 0.000 0.984 219 Q CA 1.782 57.635 55.803 0.083 0.000 0.846 219 Q CB -0.219 28.634 28.738 0.192 0.000 0.902 219 Q HN 0.349 nan 8.270 nan 0.000 0.421 220 L N 0.837 122.087 121.223 0.044 0.000 2.189 220 L HA -0.153 4.188 4.340 0.002 0.000 0.214 220 L C 2.329 179.211 176.870 0.020 0.000 1.097 220 L CA 2.128 56.985 54.840 0.028 0.000 0.764 220 L CB -1.126 40.958 42.059 0.042 0.000 0.900 220 L HN 0.398 nan 8.230 nan 0.000 0.436 221 S N -1.501 114.210 115.700 0.018 0.000 2.607 221 S HA 0.047 4.518 4.470 0.002 0.000 0.224 221 S C 0.905 175.481 174.600 -0.040 0.000 0.969 221 S CA -0.290 57.913 58.200 0.004 0.000 0.927 221 S CB -0.100 63.111 63.200 0.018 0.000 0.772 221 S HN 0.356 nan 8.310 nan 0.000 0.533 222 R N 0.950 121.391 120.500 -0.098 0.000 2.668 222 R HA 0.505 4.846 4.340 0.002 0.000 0.279 222 R C -0.519 175.707 176.300 -0.122 0.000 0.976 222 R CA -0.671 55.294 56.100 -0.226 0.000 0.978 222 R CB 0.860 30.795 30.300 -0.608 0.000 1.133 222 R HN 0.245 nan 8.270 nan 0.000 0.484 223 E N 2.767 122.944 120.200 -0.038 0.000 2.227 223 E HA 0.229 4.580 4.350 0.002 0.000 0.282 223 E C -2.195 174.519 176.600 0.189 0.000 1.015 223 E CA -1.916 54.532 56.400 0.079 0.000 0.823 223 E CB 1.568 31.328 29.700 0.099 0.000 1.081 223 E HN 0.268 nan 8.360 nan 0.000 0.396 224 P HA 0.089 nan 4.420 nan 0.000 0.270 224 P C -0.369 177.023 177.300 0.154 0.000 1.223 224 P CA 0.116 63.314 63.100 0.163 0.000 0.785 224 P CB 0.761 32.533 31.700 0.120 0.000 0.923 225 R N 1.552 122.128 120.500 0.127 0.000 2.797 225 R HA 0.541 4.882 4.340 0.002 0.000 0.251 225 R C -2.114 174.228 176.300 0.071 0.000 1.107 225 R CA -1.892 54.247 56.100 0.065 0.000 1.084 225 R CB -0.279 30.016 30.300 -0.008 0.000 1.205 225 R HN 0.346 nan 8.270 nan 0.000 0.515 226 P HA 0.000 nan 4.420 nan 0.000 0.265 226 P C -0.645 176.707 177.300 0.088 0.000 1.193 226 P CA 0.168 63.307 63.100 0.064 0.000 0.765 226 P CB 0.380 32.109 31.700 0.048 0.000 0.823 227 L N 5.340 126.620 121.223 0.094 0.000 2.485 227 L HA 0.148 4.490 4.340 0.002 0.000 0.275 227 L C -1.503 175.438 176.870 0.118 0.000 1.207 227 L CA -1.441 53.465 54.840 0.109 0.000 0.855 227 L CB -0.048 42.069 42.059 0.096 0.000 1.114 227 L HN 0.321 nan 8.230 nan 0.000 0.485 228 P HA 0.211 nan 4.420 nan 0.000 0.279 228 P C -1.358 175.998 177.300 0.093 0.000 1.282 228 P CA -0.538 62.635 63.100 0.121 0.000 0.788 228 P CB 0.777 32.546 31.700 0.114 0.000 1.139 229 K N 0.260 120.679 120.400 0.032 0.000 2.324 229 K HA 0.472 4.794 4.320 0.002 0.000 0.253 229 K C -0.557 175.969 176.600 -0.122 0.000 0.932 229 K CA -0.858 55.430 56.287 0.002 0.000 0.799 229 K CB 1.593 34.098 32.500 0.008 0.000 1.154 229 K HN 0.454 nan 8.250 nan 0.000 0.425 230 L N 4.186 125.288 121.223 -0.202 0.000 2.275 230 L HA 0.419 4.760 4.340 0.002 0.000 0.288 230 L C -0.996 175.733 176.870 -0.236 0.000 1.046 230 L CA -0.705 53.891 54.840 -0.406 0.000 0.805 230 L CB 0.651 42.236 42.059 -0.790 0.000 1.193 230 L HN 0.445 nan 8.230 nan 0.000 0.426 231 I N 6.591 127.048 120.570 -0.189 0.000 2.410 231 I HA 0.367 4.538 4.170 0.002 0.000 0.286 231 I C 0.090 176.138 176.117 -0.114 0.000 1.009 231 I CA -0.554 60.677 61.300 -0.115 0.000 1.111 231 I CB 1.753 39.697 38.000 -0.093 0.000 1.262 231 I HN 0.462 nan 8.210 nan 0.000 0.443 232 I N 6.244 126.760 120.570 -0.091 0.000 2.304 232 I HA 0.247 4.418 4.170 0.002 0.000 0.291 232 I C 1.017 177.055 176.117 -0.132 0.000 1.018 232 I CA -0.414 60.801 61.300 -0.142 0.000 1.260 232 I CB 0.993 38.953 38.000 -0.068 0.000 1.390 232 I HN 0.462 nan 8.210 nan 0.000 0.475 233 K N 5.794 126.084 120.400 -0.182 0.000 2.458 233 K HA 0.136 4.457 4.320 0.002 0.000 0.194 233 K C 0.237 176.758 176.600 -0.132 0.000 1.024 233 K CA 0.116 56.320 56.287 -0.138 0.000 1.108 233 K CB 0.162 32.581 32.500 -0.135 0.000 0.846 233 K HN 0.543 nan 8.250 nan 0.000 0.518 234 R N -0.343 120.069 120.500 -0.148 0.000 2.765 234 R HA 0.173 4.514 4.340 0.002 0.000 0.277 234 R C -1.960 174.247 176.300 -0.156 0.000 1.028 234 R CA -0.882 55.132 56.100 -0.145 0.000 0.860 234 R CB 0.790 30.990 30.300 -0.166 0.000 1.270 234 R HN -0.119 nan 8.270 nan 0.000 0.484 235 K N 2.777 123.087 120.400 -0.151 0.000 2.540 235 K HA 0.391 4.712 4.320 0.002 0.000 0.218 235 K C -2.299 174.170 176.600 -0.217 0.000 1.017 235 K CA -1.785 54.411 56.287 -0.151 0.000 1.029 235 K CB 1.150 33.607 32.500 -0.072 0.000 1.348 235 K HN 0.384 nan 8.250 nan 0.000 0.508 236 P HA -0.018 nan 4.420 nan 0.000 0.270 236 P C 0.282 177.459 177.300 -0.205 0.000 1.227 236 P CA -0.182 62.699 63.100 -0.365 0.000 0.788 236 P CB 0.684 31.985 31.700 -0.665 0.000 0.926 237 E N -0.489 119.636 120.200 -0.126 0.000 2.347 237 E HA -0.022 4.329 4.350 0.002 0.000 0.196 237 E C 0.535 177.113 176.600 -0.037 0.000 1.008 237 E CA 0.890 57.253 56.400 -0.062 0.000 0.852 237 E CB 0.120 29.801 29.700 -0.032 0.000 0.783 237 E HN 0.524 nan 8.360 nan 0.000 0.505 238 S N -1.023 114.650 115.700 -0.045 0.000 2.550 238 S HA 0.247 4.718 4.470 0.002 0.000 0.270 238 S C 0.402 174.994 174.600 -0.013 0.000 1.145 238 S CA -0.791 57.407 58.200 -0.004 0.000 0.852 238 S CB 1.118 64.380 63.200 0.103 0.000 1.119 238 S HN 0.005 nan 8.310 nan 0.000 0.465 239 I N 1.074 121.588 120.570 -0.094 0.000 2.657 239 I HA 0.028 4.199 4.170 0.002 0.000 0.261 239 I C 0.500 176.587 176.117 -0.051 0.000 1.212 239 I CA 1.410 62.684 61.300 -0.043 0.000 1.453 239 I CB -0.196 37.590 38.000 -0.355 0.000 1.092 239 I HN 0.699 nan 8.210 nan 0.000 0.452 240 F N -0.135 119.934 119.950 0.197 0.000 2.765 240 F HA 0.099 4.627 4.527 0.003 0.000 0.302 240 F C 1.588 177.474 175.800 0.144 0.000 1.111 240 F CA 0.146 58.247 58.000 0.169 0.000 1.359 240 F CB -0.302 38.765 39.000 0.112 0.000 1.097 240 F HN 0.120 nan 8.300 nan 0.000 0.577 241 D N -1.410 119.118 120.400 0.215 0.000 2.363 241 D HA -0.003 4.638 4.640 0.002 0.000 0.214 241 D C 0.091 176.397 176.300 0.009 0.000 1.093 241 D CA 0.153 54.203 54.000 0.084 0.000 0.837 241 D CB 0.177 40.968 40.800 -0.015 0.000 0.948 241 D HN 0.160 nan 8.370 nan 0.000 0.507 242 Y N 1.501 121.857 120.300 0.094 0.000 2.457 242 Y HA 0.112 4.663 4.550 0.002 0.000 0.341 242 Y C 1.307 177.284 175.900 0.129 0.000 1.240 242 Y CA 0.352 58.496 58.100 0.073 0.000 1.437 242 Y CB 0.682 39.240 38.460 0.162 0.000 1.328 242 Y HN -0.379 nan 8.280 nan 0.000 0.588 243 R N 1.347 121.980 120.500 0.222 0.000 2.807 243 R HA 0.197 4.538 4.340 0.002 0.000 0.276 243 R C 0.419 176.905 176.300 0.311 0.000 0.979 243 R CA -0.867 55.379 56.100 0.244 0.000 0.928 243 R CB 1.010 31.393 30.300 0.139 0.000 1.191 243 R HN 0.700 nan 8.270 nan 0.000 0.471 244 F N 2.709 122.769 119.950 0.183 0.000 2.115 244 F HA -0.233 4.296 4.527 0.003 0.000 0.300 244 F C 1.907 177.800 175.800 0.154 0.000 1.092 244 F CA 2.006 60.077 58.000 0.119 0.000 1.245 244 F CB 0.248 39.216 39.000 -0.052 0.000 0.995 244 F HN 0.563 nan 8.300 nan 0.000 0.481 245 E N -0.702 119.539 120.200 0.067 0.000 2.516 245 E HA -0.142 4.210 4.350 0.002 0.000 0.199 245 E C 1.009 177.502 176.600 -0.179 0.000 1.069 245 E CA 0.851 57.198 56.400 -0.090 0.000 0.876 245 E CB -0.697 29.025 29.700 0.036 0.000 0.843 245 E HN 0.483 nan 8.360 nan 0.000 0.530 246 D N 0.272 120.513 120.400 -0.265 0.000 2.347 246 D HA 0.034 4.675 4.640 0.002 0.000 0.215 246 D C -0.232 175.700 176.300 -0.614 0.000 0.976 246 D CA 0.434 54.159 54.000 -0.458 0.000 0.884 246 D CB -0.060 40.385 40.800 -0.592 0.000 0.915 246 D HN 0.133 nan 8.370 nan 0.000 0.526 247 F N 0.416 120.217 119.950 -0.249 0.000 2.450 247 F HA 0.433 4.961 4.527 0.002 0.000 0.332 247 F C 0.486 176.070 175.800 -0.360 0.000 1.093 247 F CA -1.093 56.713 58.000 -0.323 0.000 1.003 247 F CB 1.640 40.392 39.000 -0.413 0.000 1.151 247 F HN -0.380 nan 8.300 nan 0.000 0.474 248 E N 2.446 122.566 120.200 -0.133 0.000 2.278 248 E HA 0.573 4.925 4.350 0.002 0.000 0.272 248 E C -1.883 174.596 176.600 -0.202 0.000 0.890 248 E CA -0.445 55.854 56.400 -0.168 0.000 0.770 248 E CB 1.519 31.142 29.700 -0.129 0.000 1.212 248 E HN 0.577 nan 8.360 nan 0.000 0.415 249 I N 4.082 124.526 120.570 -0.210 0.000 2.339 249 I HA 0.287 4.458 4.170 0.002 0.000 0.290 249 I C -0.465 175.591 176.117 -0.102 0.000 0.994 249 I CA -0.279 60.887 61.300 -0.223 0.000 1.191 249 I CB 1.046 38.859 38.000 -0.311 0.000 1.343 249 I HN 0.474 nan 8.210 nan 0.000 0.458 250 E N 4.953 125.111 120.200 -0.071 0.000 2.207 250 E HA 0.465 4.816 4.350 0.002 0.000 0.270 250 E C 0.482 177.100 176.600 0.030 0.000 0.927 250 E CA -0.511 55.879 56.400 -0.016 0.000 0.799 250 E CB 1.691 31.377 29.700 -0.024 0.000 1.172 250 E HN 0.819 nan 8.360 nan 0.000 0.404 251 G N 2.020 110.848 108.800 0.047 0.000 2.221 251 G HA2 -0.318 3.644 3.960 0.002 0.000 0.265 251 G HA3 -0.318 3.644 3.960 0.002 0.000 0.265 251 G C -0.459 174.515 174.900 0.123 0.000 1.041 251 G CA 0.429 45.565 45.100 0.061 0.000 0.807 251 G HN 0.466 nan 8.290 nan 0.000 0.502 252 Y N 1.047 121.334 120.300 -0.022 0.000 2.425 252 Y HA 0.534 5.085 4.550 0.002 0.000 0.347 252 Y C -0.060 175.826 175.900 -0.024 0.000 0.976 252 Y CA -1.639 56.450 58.100 -0.019 0.000 1.190 252 Y CB 1.381 39.827 38.460 -0.022 0.000 1.136 252 Y HN 0.154 nan 8.280 nan 0.000 0.517 253 D N 8.959 129.193 120.400 -0.278 0.000 2.513 253 D HA 0.313 4.955 4.640 0.002 0.000 0.295 253 D C -3.000 173.044 176.300 -0.426 0.000 1.202 253 D CA -1.860 51.944 54.000 -0.326 0.000 0.849 253 D CB 0.879 41.580 40.800 -0.165 0.000 1.116 253 D HN 0.249 nan 8.370 nan 0.000 0.502 254 P HA 0.189 nan 4.420 nan 0.000 0.278 254 P C 0.039 177.176 177.300 -0.271 0.000 1.266 254 P CA -0.329 62.514 63.100 -0.428 0.000 0.807 254 P CB 1.114 32.494 31.700 -0.534 0.000 1.094 255 H N -0.653 118.350 119.070 -0.112 0.000 2.548 255 H HA 0.215 4.772 4.556 0.002 0.000 0.366 255 H C -1.780 173.515 175.328 -0.054 0.000 1.433 255 H CA -1.042 54.970 56.048 -0.059 0.000 1.443 255 H CB -0.715 29.036 29.762 -0.017 0.000 1.594 255 H HN 0.295 nan 8.280 nan 0.000 0.608 256 P HA 0.000 nan 4.420 nan 0.000 0.269 256 P C 0.239 177.579 177.300 0.066 0.000 1.209 256 P CA 0.010 63.145 63.100 0.058 0.000 0.776 256 P CB 0.268 32.003 31.700 0.058 0.000 0.876 257 G N 1.715 110.544 108.800 0.048 0.000 2.636 257 G HA2 0.419 4.380 3.960 0.002 0.000 0.246 257 G HA3 0.419 4.380 3.960 0.002 0.000 0.246 257 G C -0.639 174.312 174.900 0.085 0.000 1.216 257 G CA -0.397 44.739 45.100 0.060 0.000 0.854 257 G HN 0.425 nan 8.290 nan 0.000 0.572 258 I N 1.043 121.689 120.570 0.127 0.000 2.468 258 I HA 0.236 4.408 4.170 0.002 0.000 0.285 258 I C -0.552 175.681 176.117 0.194 0.000 1.039 258 I CA -1.087 60.318 61.300 0.175 0.000 1.074 258 I CB 2.153 40.331 38.000 0.296 0.000 1.228 258 I HN 0.135 nan 8.210 nan 0.000 0.436 259 K N 4.753 125.218 120.400 0.108 0.000 2.218 259 K HA 0.807 5.128 4.320 0.002 0.000 0.276 259 K C -0.425 176.206 176.600 0.052 0.000 1.022 259 K CA -0.343 55.994 56.287 0.084 0.000 0.946 259 K CB 1.735 34.261 32.500 0.043 0.000 1.000 259 K HN 0.738 nan 8.250 nan 0.000 0.468 260 A N 3.565 126.416 122.820 0.052 0.000 2.549 260 A HA 0.612 4.934 4.320 0.002 0.000 0.297 260 A C -2.663 174.959 177.584 0.063 0.000 1.061 260 A CA -1.259 50.755 52.037 -0.039 0.000 0.690 260 A CB 1.269 20.041 19.000 -0.381 0.000 1.287 260 A HN 0.522 nan 8.150 nan 0.000 0.402 261 P HA 0.415 nan 4.420 nan 0.000 0.284 261 P C -0.527 176.896 177.300 0.204 0.000 1.253 261 P CA -0.227 62.949 63.100 0.126 0.000 0.800 261 P CB 1.574 33.315 31.700 0.069 0.000 0.961 262 V N 2.155 122.121 119.914 0.086 0.000 2.539 262 V HA 0.597 4.719 4.120 0.002 0.000 0.292 262 V C -0.139 175.922 176.094 -0.056 0.000 1.045 262 V CA -0.683 61.651 62.300 0.057 0.000 0.945 262 V CB 0.975 32.868 31.823 0.116 0.000 0.993 262 V HN 0.793 nan 8.190 nan 0.000 0.464 263 A N 7.229 129.918 122.820 -0.218 0.000 2.320 263 A HA 0.666 4.988 4.320 0.002 0.000 0.287 263 A C -0.093 177.535 177.584 0.072 0.000 1.181 263 A CA -0.477 51.431 52.037 -0.216 0.000 0.831 263 A CB 0.100 18.753 19.000 -0.578 0.000 1.102 263 A HN 0.845 nan 8.150 nan 0.000 0.513 264 I N 0.000 120.614 120.570 0.074 0.000 2.984 264 I HA 0.000 4.171 4.170 0.002 0.000 0.288 264 I CA 0.000 61.401 61.300 0.168 0.000 1.566 264 I CB 0.000 37.902 38.000 -0.163 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494