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 1kzi_1_A 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 0.000 176.646 176.600 0.077 0.000 0.988 2 K CA 0.000 56.340 56.287 0.088 0.000 0.838 2 K CB 0.000 32.532 32.500 0.054 0.000 1.064 3 Q N 0.182 120.024 119.800 0.070 0.000 2.124 3 Q HA -0.125 4.214 4.340 -0.000 0.000 0.202 3 Q C 1.692 177.756 176.000 0.106 0.000 0.977 3 Q CA 2.201 58.011 55.803 0.011 0.000 0.850 3 Q CB -0.376 28.216 28.738 -0.244 0.000 0.901 3 Q HN 0.437 nan 8.270 nan 0.000 0.429 4 Y N 0.640 120.989 120.300 0.082 0.000 2.163 4 Y HA -0.130 4.419 4.550 -0.000 0.000 0.288 4 Y C 1.629 177.516 175.900 -0.023 0.000 1.136 4 Y CA 1.270 59.386 58.100 0.027 0.000 1.147 4 Y CB -0.073 38.407 38.460 0.033 0.000 0.987 4 Y HN 0.025 nan 8.280 nan 0.000 0.509 5 L N -0.034 121.200 121.223 0.019 0.000 2.083 5 L HA -0.194 4.145 4.340 -0.000 0.000 0.209 5 L C 2.294 179.090 176.870 -0.123 0.000 1.083 5 L CA 1.642 56.434 54.840 -0.080 0.000 0.752 5 L CB -0.552 41.525 42.059 0.031 0.000 0.899 5 L HN 0.301 nan 8.230 nan 0.000 0.433 6 E N -0.019 120.141 120.200 -0.067 0.000 2.106 6 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 6 E C 2.089 178.619 176.600 -0.118 0.000 0.984 6 E CA 0.953 57.318 56.400 -0.058 0.000 0.806 6 E CB -0.111 29.584 29.700 -0.008 0.000 0.750 6 E HN 0.265 nan 8.360 nan 0.000 0.458 7 L N 0.753 121.858 121.223 -0.196 0.000 2.027 7 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 7 L C 2.153 178.812 176.870 -0.351 0.000 1.074 7 L CA 1.661 56.281 54.840 -0.367 0.000 0.745 7 L CB -0.379 41.406 42.059 -0.457 0.000 0.898 7 L HN 0.101 nan 8.230 nan 0.000 0.433 8 M N -1.080 118.284 119.600 -0.392 0.000 2.080 8 M HA -0.268 4.212 4.480 -0.000 0.000 0.260 8 M C 2.349 178.525 176.300 -0.207 0.000 1.068 8 M CA 2.112 57.217 55.300 -0.325 0.000 1.109 8 M CB -0.487 31.904 32.600 -0.347 0.000 1.342 8 M HN 0.327 nan 8.290 nan 0.000 0.405 9 Q N 0.761 120.462 119.800 -0.165 0.000 2.170 9 Q HA -0.165 4.175 4.340 -0.000 0.000 0.203 9 Q C 1.806 177.762 176.000 -0.074 0.000 0.976 9 Q CA 1.735 57.481 55.803 -0.095 0.000 0.858 9 Q CB -0.172 28.530 28.738 -0.060 0.000 0.907 9 Q HN 0.390 nan 8.270 nan 0.000 0.433 10 K N -1.088 119.252 120.400 -0.100 0.000 2.057 10 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 10 K C 1.787 178.346 176.600 -0.068 0.000 1.050 10 K CA 1.342 57.585 56.287 -0.073 0.000 0.935 10 K CB -0.014 32.428 32.500 -0.096 0.000 0.715 10 K HN 0.128 nan 8.250 nan 0.000 0.439 11 V N 1.846 121.696 119.914 -0.107 0.000 2.343 11 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 11 V C 2.304 178.379 176.094 -0.032 0.000 1.051 11 V CA 1.622 63.880 62.300 -0.069 0.000 1.036 11 V CB -0.393 31.375 31.823 -0.091 0.000 0.654 11 V HN 0.320 nan 8.190 nan 0.000 0.451 12 L N -0.231 120.968 121.223 -0.040 0.000 2.083 12 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 12 L C 2.312 179.194 176.870 0.019 0.000 1.083 12 L CA 1.505 56.347 54.840 0.002 0.000 0.752 12 L CB -0.667 41.396 42.059 0.008 0.000 0.899 12 L HN 0.339 nan 8.230 nan 0.000 0.433 13 D N -0.144 120.259 120.400 0.006 0.000 2.162 13 D HA -0.118 4.522 4.640 -0.000 0.000 0.203 13 D C 1.695 178.003 176.300 0.014 0.000 0.967 13 D CA 1.141 55.149 54.000 0.013 0.000 0.840 13 D CB 0.110 40.915 40.800 0.008 0.000 0.972 13 D HN 0.453 nan 8.370 nan 0.000 0.482 14 E N 0.047 120.254 120.200 0.012 0.000 2.539 14 E HA 0.245 4.595 4.350 -0.000 0.000 0.215 14 E C 1.066 177.680 176.600 0.025 0.000 0.965 14 E CA -0.249 56.163 56.400 0.020 0.000 1.019 14 E CB 0.984 30.699 29.700 0.025 0.000 1.059 14 E HN 0.003 nan 8.360 nan 0.000 0.496 15 G N 1.198 110.010 108.800 0.021 0.000 2.614 15 G HA2 0.205 4.165 3.960 -0.000 0.000 0.239 15 G HA3 0.205 4.165 3.960 -0.000 0.000 0.239 15 G C -0.135 174.781 174.900 0.026 0.000 1.240 15 G CA 0.010 45.126 45.100 0.027 0.000 0.842 15 G HN -0.073 nan 8.290 nan 0.000 0.584 16 T N 1.074 115.644 114.554 0.026 0.000 2.885 16 T HA 0.363 4.713 4.350 -0.000 0.000 0.285 16 T C 0.028 174.735 174.700 0.011 0.000 1.019 16 T CA -0.490 61.620 62.100 0.017 0.000 1.010 16 T CB 1.767 70.644 68.868 0.014 0.000 1.022 16 T HN 0.537 nan 8.240 nan 0.000 0.466 17 Q N 1.674 121.478 119.800 0.007 0.000 2.337 17 Q HA 0.345 4.685 4.340 -0.000 0.000 0.270 17 Q C -0.411 175.585 176.000 -0.006 0.000 1.002 17 Q CA 0.364 56.168 55.803 0.003 0.000 0.888 17 Q CB 0.763 29.505 28.738 0.005 0.000 1.222 17 Q HN 0.385 nan 8.270 nan 0.000 0.400 18 K N 1.812 122.202 120.400 -0.016 0.000 2.542 18 K HA 0.315 4.635 4.320 -0.000 0.000 0.259 18 K C -1.080 175.503 176.600 -0.028 0.000 0.932 18 K CA -0.763 55.508 56.287 -0.027 0.000 0.820 18 K CB 1.580 34.054 32.500 -0.043 0.000 1.345 18 K HN 0.534 nan 8.250 nan 0.000 0.432 19 N N 1.800 120.489 118.700 -0.018 0.000 2.408 19 N HA 0.211 4.951 4.740 -0.000 0.000 0.260 19 N C -0.965 174.536 175.510 -0.015 0.000 1.242 19 N CA 0.102 53.149 53.050 -0.005 0.000 0.959 19 N CB 0.813 39.301 38.487 0.003 0.000 1.201 19 N HN 0.683 nan 8.380 nan 0.000 0.511 20 D N -1.940 118.467 120.400 0.011 0.000 2.643 20 D HA 0.125 4.764 4.640 -0.000 0.000 0.283 20 D C 0.501 176.833 176.300 0.053 0.000 1.242 20 D CA -0.587 53.422 54.000 0.015 0.000 0.863 20 D CB 1.545 42.348 40.800 0.004 0.000 1.382 20 D HN 0.399 nan 8.370 nan 0.000 0.444 21 R N -0.342 120.197 120.500 0.065 0.000 2.103 21 R HA -0.173 4.166 4.340 -0.000 0.000 0.242 21 R C 1.777 178.134 176.300 0.095 0.000 1.142 21 R CA 2.654 58.803 56.100 0.082 0.000 0.960 21 R CB -0.681 29.678 30.300 0.099 0.000 0.858 21 R HN 0.659 nan 8.270 nan 0.000 0.439 22 T N -3.287 111.339 114.554 0.120 0.000 3.085 22 T HA 0.110 4.460 4.350 -0.000 0.000 0.263 22 T C 1.312 176.052 174.700 0.066 0.000 1.127 22 T CA 0.738 62.899 62.100 0.103 0.000 1.103 22 T CB 0.067 68.993 68.868 0.097 0.000 0.921 22 T HN 0.507 nan 8.240 nan 0.000 0.510 23 G N 0.331 109.173 108.800 0.069 0.000 2.153 23 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.252 23 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.252 23 G C 0.719 175.646 174.900 0.045 0.000 0.994 23 G CA 0.653 45.782 45.100 0.048 0.000 0.698 23 G HN 0.567 nan 8.290 nan 0.000 0.521 24 T N -0.316 114.281 114.554 0.073 0.000 3.010 24 T HA 0.458 4.808 4.350 -0.000 0.000 0.252 24 T C 1.541 176.303 174.700 0.104 0.000 1.047 24 T CA 1.575 63.717 62.100 0.070 0.000 1.140 24 T CB 0.102 68.992 68.868 0.037 0.000 0.885 24 T HN 2.172 nan 8.240 nan 0.000 0.464 25 G N 1.696 110.571 108.800 0.125 0.000 2.895 25 G HA2 0.135 4.094 3.960 -0.000 0.000 0.686 25 G HA3 0.135 4.094 3.960 -0.000 0.000 0.686 25 G C -0.215 174.725 174.900 0.066 0.000 1.108 25 G CA -0.497 44.644 45.100 0.068 0.000 0.761 25 G HN 0.751 nan 8.290 nan 0.000 0.611 26 T N -1.374 113.163 114.554 -0.028 0.000 2.838 26 T HA 0.809 5.158 4.350 -0.000 0.000 0.292 26 T C -0.922 173.755 174.700 -0.037 0.000 1.113 26 T CA -0.759 61.288 62.100 -0.090 0.000 1.008 26 T CB 2.225 70.918 68.868 -0.290 0.000 1.259 26 T HN 1.862 nan 8.240 nan 0.000 0.520 27 L N 2.264 123.478 121.223 -0.015 0.000 2.343 27 L HA 0.782 5.122 4.340 -0.000 0.000 0.278 27 L C -0.340 176.549 176.870 0.032 0.000 0.996 27 L CA 0.060 54.907 54.840 0.011 0.000 0.831 27 L CB 1.406 43.478 42.059 0.021 0.000 1.232 27 L HN 1.103 nan 8.230 nan 0.000 0.413 28 S N 5.862 121.586 115.700 0.040 0.000 2.569 28 S HA 0.859 5.329 4.470 -0.000 0.000 0.280 28 S C -0.580 174.070 174.600 0.083 0.000 1.111 28 S CA -0.752 57.496 58.200 0.081 0.000 0.887 28 S CB 1.403 64.665 63.200 0.103 0.000 1.095 28 S HN 0.714 nan 8.310 nan 0.000 0.476 29 I N -0.505 120.129 120.570 0.107 0.000 3.067 29 I HA 0.835 5.004 4.170 -0.000 0.000 0.312 29 I C -1.529 174.719 176.117 0.219 0.000 1.073 29 I CA -1.228 60.146 61.300 0.124 0.000 1.016 29 I CB 1.848 39.891 38.000 0.072 0.000 1.227 29 I HN 0.627 nan 8.210 nan 0.000 0.456 30 F N 2.397 122.370 119.950 0.038 0.000 2.499 30 F HA 0.756 5.282 4.527 -0.000 0.000 0.333 30 F C 0.157 175.980 175.800 0.038 0.000 1.138 30 F CA -0.245 57.777 58.000 0.036 0.000 0.945 30 F CB 1.221 40.237 39.000 0.026 0.000 1.181 30 F HN 0.964 nan 8.300 nan 0.000 0.435 31 G N 4.058 112.569 108.800 -0.481 0.000 3.409 31 G HA2 0.191 4.151 3.960 -0.000 0.000 0.686 31 G HA3 0.191 4.151 3.960 -0.000 0.000 0.686 31 G C -1.791 173.061 174.900 -0.080 0.000 1.017 31 G CA -0.337 44.524 45.100 -0.398 0.000 0.854 31 G HN 1.372 nan 8.290 nan 0.000 0.508 32 H N 0.658 119.610 119.070 -0.197 0.000 3.068 32 H HA 0.774 5.330 4.556 -0.000 0.000 0.342 32 H C -0.854 174.423 175.328 -0.084 0.000 1.284 32 H CA -0.243 55.767 56.048 -0.064 0.000 1.181 32 H CB 1.989 31.804 29.762 0.089 0.000 1.898 32 H HN 0.815 nan 8.280 nan 0.000 0.540 33 Q N 3.741 123.132 119.800 -0.682 0.000 2.320 33 Q HA 0.581 4.921 4.340 -0.000 0.000 0.272 33 Q C -1.703 174.038 176.000 -0.432 0.000 1.023 33 Q CA -0.912 54.657 55.803 -0.390 0.000 0.855 33 Q CB 2.004 30.565 28.738 -0.296 0.000 1.367 33 Q HN 0.741 nan 8.270 nan 0.000 0.406 34 M N 0.776 120.282 119.600 -0.157 0.000 2.578 34 M HA 0.684 5.164 4.480 -0.000 0.000 0.276 34 M C -1.722 174.426 176.300 -0.252 0.000 1.245 34 M CA -0.994 54.189 55.300 -0.195 0.000 0.871 34 M CB 2.621 35.164 32.600 -0.094 0.000 1.722 34 M HN 0.477 nan 8.290 nan 0.000 0.473 35 R N 0.804 121.062 120.500 -0.404 0.000 2.750 35 R HA 0.794 5.134 4.340 -0.000 0.000 0.281 35 R C -1.958 174.022 176.300 -0.534 0.000 0.972 35 R CA -0.552 55.348 56.100 -0.332 0.000 0.912 35 R CB 2.285 32.475 30.300 -0.184 0.000 1.187 35 R HN 0.622 nan 8.270 nan 0.000 0.464 36 F N 0.929 120.903 119.950 0.039 0.000 2.496 36 F HA 0.260 4.787 4.527 -0.000 0.000 0.341 36 F C 0.237 176.085 175.800 0.080 0.000 1.134 36 F CA -1.021 57.025 58.000 0.076 0.000 0.968 36 F CB 1.467 40.544 39.000 0.129 0.000 1.205 36 F HN 0.360 nan 8.300 nan 0.000 0.436 37 N N 4.404 123.212 118.700 0.180 0.000 2.405 37 N HA 0.124 4.864 4.740 -0.000 0.000 0.260 37 N C 0.844 176.454 175.510 0.167 0.000 1.152 37 N CA 0.156 53.290 53.050 0.139 0.000 0.948 37 N CB 0.787 39.326 38.487 0.087 0.000 1.111 37 N HN 0.769 nan 8.380 nan 0.000 0.485 38 L N 2.605 123.928 121.223 0.166 0.000 2.353 38 L HA -0.138 4.202 4.340 -0.000 0.000 0.220 38 L C 1.833 178.803 176.870 0.167 0.000 1.133 38 L CA 0.881 55.822 54.840 0.169 0.000 0.798 38 L CB -0.158 41.969 42.059 0.114 0.000 0.922 38 L HN 0.577 nan 8.230 nan 0.000 0.445 39 Q N -0.448 119.426 119.800 0.122 0.000 2.472 39 Q HA -0.110 4.230 4.340 -0.000 0.000 0.208 39 Q C 1.027 177.094 176.000 0.112 0.000 0.958 39 Q CA 0.524 56.395 55.803 0.113 0.000 0.932 39 Q CB 0.144 28.931 28.738 0.082 0.000 1.007 39 Q HN 0.481 nan 8.270 nan 0.000 0.508 40 D N 0.036 120.506 120.400 0.117 0.000 2.277 40 D HA 0.074 4.714 4.640 -0.000 0.000 0.208 40 D C 0.781 177.152 176.300 0.117 0.000 0.962 40 D CA 0.936 54.999 54.000 0.105 0.000 0.865 40 D CB 0.581 41.443 40.800 0.103 0.000 0.939 40 D HN 0.285 nan 8.370 nan 0.000 0.510 41 G N -0.464 108.424 108.800 0.146 0.000 2.350 41 G HA2 0.101 4.061 3.960 -0.000 0.000 0.304 41 G HA3 0.101 4.061 3.960 -0.000 0.000 0.304 41 G C -1.665 173.346 174.900 0.186 0.000 1.421 41 G CA -1.123 44.072 45.100 0.159 0.000 0.934 41 G HN -0.005 nan 8.290 nan 0.000 0.632 42 F N 3.212 123.176 119.950 0.025 0.000 2.472 42 F HA 0.526 5.053 4.527 -0.000 0.000 0.364 42 F C -1.218 174.543 175.800 -0.065 0.000 1.090 42 F CA -2.176 55.803 58.000 -0.035 0.000 1.188 42 F CB 1.378 40.289 39.000 -0.148 0.000 1.105 42 F HN 0.175 nan 8.300 nan 0.000 0.536 43 P HA 0.011 nan 4.420 nan 0.000 0.231 43 P C -0.819 176.105 177.300 -0.626 0.000 1.756 43 P CA 0.091 62.850 63.100 -0.568 0.000 0.990 43 P CB 0.032 31.303 31.700 -0.715 0.000 1.973 44 L N 3.057 124.068 121.223 -0.353 0.000 2.280 44 L HA 0.229 4.569 4.340 -0.000 0.000 0.287 44 L C -0.037 176.771 176.870 -0.104 0.000 1.023 44 L CA -0.775 53.910 54.840 -0.257 0.000 0.819 44 L CB 1.480 43.407 42.059 -0.220 0.000 1.212 44 L HN -0.149 nan 8.230 nan 0.000 0.420 45 V N 4.557 124.369 119.914 -0.169 0.000 2.726 45 V HA -0.070 4.050 4.120 -0.000 0.000 0.304 45 V C 1.546 177.715 176.094 0.126 0.000 1.115 45 V CA 1.424 63.659 62.300 -0.108 0.000 1.264 45 V CB 0.449 32.080 31.823 -0.321 0.000 0.867 45 V HN 1.013 nan 8.190 nan 0.000 0.498 46 T N -0.832 113.804 114.554 0.138 0.000 3.001 46 T HA -0.039 4.311 4.350 -0.000 0.000 0.251 46 T C 1.358 176.161 174.700 0.172 0.000 1.040 46 T CA 0.467 62.659 62.100 0.154 0.000 0.985 46 T CB -0.053 68.892 68.868 0.128 0.000 1.011 46 T HN 0.772 nan 8.240 nan 0.000 0.509 47 T N 0.592 115.245 114.554 0.165 0.000 3.160 47 T HA 0.210 4.559 4.350 -0.000 0.000 0.257 47 T C 0.348 175.119 174.700 0.119 0.000 1.147 47 T CA -0.185 62.011 62.100 0.161 0.000 1.064 47 T CB -0.686 68.222 68.868 0.068 0.000 0.949 47 T HN 0.823 nan 8.240 nan 0.000 0.526 48 K N -0.229 120.235 120.400 0.106 0.000 2.572 48 K HA 0.389 4.709 4.320 -0.000 0.000 0.263 48 K C -1.238 175.409 176.600 0.077 0.000 0.932 48 K CA -1.124 55.214 56.287 0.086 0.000 0.838 48 K CB 1.460 33.988 32.500 0.048 0.000 1.366 48 K HN -0.026 nan 8.250 nan 0.000 0.425 49 R N 2.299 122.841 120.500 0.071 0.000 2.370 49 R HA 0.207 4.547 4.340 -0.000 0.000 0.309 49 R C -1.094 175.308 176.300 0.169 0.000 1.059 49 R CA -0.179 55.980 56.100 0.098 0.000 0.981 49 R CB 0.244 30.579 30.300 0.058 0.000 0.972 49 R HN 0.679 nan 8.270 nan 0.000 0.437 50 C N 3.671 123.128 119.300 0.262 0.000 2.376 50 C HA 0.208 4.668 4.460 -0.000 0.000 0.335 50 C C 0.091 175.156 174.990 0.125 0.000 1.229 50 C CA -0.666 58.450 59.018 0.164 0.000 1.867 50 C CB 0.695 28.459 27.740 0.042 0.000 2.319 50 C HN 0.843 nan 8.230 nan 0.000 0.515 51 H N 2.552 121.638 119.070 0.027 0.000 3.118 51 H HA 0.163 4.719 4.556 -0.000 0.000 0.266 51 H C 1.080 176.287 175.328 -0.201 0.000 1.465 51 H CA -0.043 55.996 56.048 -0.015 0.000 1.460 51 H CB 0.068 29.895 29.762 0.108 0.000 1.661 51 H HN 0.696 nan 8.280 nan 0.000 0.516 52 L N 3.377 124.454 121.223 -0.244 0.000 2.191 52 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 52 L C 2.492 179.280 176.870 -0.136 0.000 1.103 52 L CA 1.219 55.896 54.840 -0.272 0.000 0.769 52 L CB -0.222 41.650 42.059 -0.311 0.000 0.908 52 L HN 0.626 nan 8.230 nan 0.000 0.438 53 R N -0.450 119.986 120.500 -0.108 0.000 2.080 53 R HA -0.185 4.154 4.340 -0.000 0.000 0.236 53 R C 2.302 178.796 176.300 0.322 0.000 1.137 53 R CA 2.244 58.448 56.100 0.173 0.000 0.943 53 R CB -0.192 30.095 30.300 -0.021 0.000 0.846 53 R HN 0.205 nan 8.270 nan 0.000 0.431 54 S N 0.219 116.211 115.700 0.486 0.000 2.383 54 S HA -0.050 4.420 4.470 -0.000 0.000 0.227 54 S C 1.870 176.530 174.600 0.100 0.000 1.026 54 S CA 1.293 59.664 58.200 0.285 0.000 0.981 54 S CB -0.190 63.168 63.200 0.264 0.000 0.818 54 S HN 0.298 nan 8.310 nan 0.000 0.472 55 I N 1.387 121.865 120.570 -0.154 0.000 2.179 55 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 55 I C 2.067 178.091 176.117 -0.155 0.000 1.088 55 I CA 1.282 62.417 61.300 -0.275 0.000 1.357 55 I CB -0.434 37.277 38.000 -0.482 0.000 1.051 55 I HN 0.249 nan 8.210 nan 0.000 0.409 56 I N -0.090 120.388 120.570 -0.154 0.000 2.179 56 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 56 I C 2.677 178.771 176.117 -0.038 0.000 1.088 56 I CA 1.386 62.562 61.300 -0.206 0.000 1.357 56 I CB -0.732 37.121 38.000 -0.245 0.000 1.051 56 I HN 0.311 nan 8.210 nan 0.000 0.409 57 H N 0.366 119.527 119.070 0.152 0.000 2.387 57 H HA -0.189 4.367 4.556 -0.000 0.000 0.299 57 H C 2.110 177.549 175.328 0.186 0.000 1.090 57 H CA 1.588 57.764 56.048 0.213 0.000 1.332 57 H CB -0.186 29.613 29.762 0.063 0.000 1.386 57 H HN 0.454 nan 8.280 nan 0.000 0.516 58 E N 0.495 120.778 120.200 0.139 0.000 2.077 58 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 58 E C 2.225 178.655 176.600 -0.285 0.000 0.989 58 E CA 0.699 57.066 56.400 -0.053 0.000 0.800 58 E CB -0.011 29.647 29.700 -0.070 0.000 0.746 58 E HN 0.175 nan 8.360 nan 0.000 0.452 59 L N 0.922 122.058 121.223 -0.145 0.000 2.056 59 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 59 L C 2.160 179.106 176.870 0.126 0.000 1.078 59 L CA 1.416 56.242 54.840 -0.024 0.000 0.749 59 L CB -0.329 41.712 42.059 -0.030 0.000 0.901 59 L HN 0.204 nan 8.230 nan 0.000 0.433 60 L N -2.139 119.179 121.223 0.159 0.000 2.083 60 L HA -0.221 4.118 4.340 -0.000 0.000 0.209 60 L C 2.369 179.343 176.870 0.174 0.000 1.083 60 L CA 1.424 56.397 54.840 0.222 0.000 0.752 60 L CB -0.798 41.438 42.059 0.296 0.000 0.899 60 L HN 0.510 nan 8.230 nan 0.000 0.433 61 W N 0.811 122.063 121.300 -0.080 0.000 2.379 61 W HA -0.206 4.454 4.660 -0.000 0.000 0.307 61 W C 2.276 178.768 176.519 -0.046 0.000 1.200 61 W CA 1.199 58.431 57.345 -0.188 0.000 1.297 61 W CB -0.380 29.032 29.460 -0.081 0.000 1.140 61 W HN -0.028 nan 8.180 nan 0.000 0.507 62 F N 0.609 120.520 119.950 -0.064 0.000 2.095 62 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 62 F C 2.343 178.073 175.800 -0.117 0.000 1.104 62 F CA 1.467 59.224 58.000 -0.405 0.000 1.232 62 F CB -1.562 37.041 39.000 -0.661 0.000 0.987 62 F HN -0.144 nan 8.300 nan 0.000 0.475 63 L N -0.603 120.840 121.223 0.366 0.000 2.191 63 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 63 L C 2.298 179.369 176.870 0.335 0.000 1.103 63 L CA 0.881 56.016 54.840 0.492 0.000 0.769 63 L CB -0.575 41.785 42.059 0.501 0.000 0.908 63 L HN 0.139 nan 8.230 nan 0.000 0.438 64 Q N -0.125 119.753 119.800 0.131 0.000 2.435 64 Q HA 0.020 4.360 4.340 -0.000 0.000 0.207 64 Q C 1.626 177.580 176.000 -0.077 0.000 0.956 64 Q CA 0.918 56.724 55.803 0.006 0.000 0.917 64 Q CB 0.183 28.879 28.738 -0.071 0.000 0.997 64 Q HN 0.578 nan 8.270 nan 0.000 0.497 65 G N 1.623 110.372 108.800 -0.086 0.000 2.136 65 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.242 65 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.242 65 G C -0.215 174.533 174.900 -0.253 0.000 0.989 65 G CA 0.308 45.328 45.100 -0.133 0.000 0.682 65 G HN 0.347 nan 8.290 nan 0.000 0.522 66 D N 0.317 120.481 120.400 -0.393 0.000 2.304 66 D HA 0.577 5.217 4.640 -0.000 0.000 0.247 66 D C 1.530 177.366 176.300 -0.772 0.000 1.089 66 D CA 0.754 54.484 54.000 -0.451 0.000 0.910 66 D CB 1.001 41.606 40.800 -0.325 0.000 1.199 66 D HN 0.388 nan 8.370 nan 0.000 0.426 67 T N -0.197 114.138 114.554 -0.365 0.000 3.332 67 T HA 0.180 4.529 4.350 -0.000 0.000 0.304 67 T C 0.181 174.940 174.700 0.099 0.000 0.971 67 T CA -0.758 61.164 62.100 -0.296 0.000 0.954 67 T CB -0.237 68.479 68.868 -0.254 0.000 1.175 67 T HN 0.279 nan 8.240 nan 0.000 0.519 68 N N 1.779 120.645 118.700 0.276 0.000 2.321 68 N HA 0.325 5.065 4.740 -0.000 0.000 0.299 68 N C 1.052 176.766 175.510 0.340 0.000 1.048 68 N CA -0.668 52.532 53.050 0.251 0.000 0.836 68 N CB 2.009 40.580 38.487 0.140 0.000 1.269 68 N HN 0.412 nan 8.380 nan 0.000 0.486 69 I N 0.854 121.474 120.570 0.085 0.000 3.334 69 I HA 0.060 4.230 4.170 -0.000 0.000 0.282 69 I C 1.676 177.597 176.117 -0.326 0.000 1.313 69 I CA 0.328 61.496 61.300 -0.219 0.000 1.396 69 I CB -0.200 37.584 38.000 -0.360 0.000 1.054 69 I HN 0.383 nan 8.210 nan 0.000 0.495 70 A N 2.007 124.762 122.820 -0.109 0.000 1.903 70 A HA -0.313 4.006 4.320 -0.000 0.000 0.219 70 A C 2.317 179.893 177.584 -0.013 0.000 1.191 70 A CA 2.235 54.245 52.037 -0.046 0.000 0.638 70 A CB -1.272 17.758 19.000 0.051 0.000 0.823 70 A HN 0.706 nan 8.150 nan 0.000 0.451 71 Y N 0.535 120.803 120.300 -0.054 0.000 2.181 71 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 71 Y C 1.933 177.720 175.900 -0.189 0.000 1.146 71 Y CA 1.876 59.944 58.100 -0.054 0.000 1.164 71 Y CB -0.301 38.212 38.460 0.089 0.000 0.982 71 Y HN 0.229 nan 8.280 nan 0.000 0.515 72 L N -0.846 120.134 121.223 -0.405 0.000 2.046 72 L HA -0.259 4.080 4.340 -0.000 0.000 0.208 72 L C 2.420 179.120 176.870 -0.282 0.000 1.077 72 L CA 1.780 56.330 54.840 -0.484 0.000 0.747 72 L CB -0.852 40.907 42.059 -0.500 0.000 0.896 72 L HN 0.363 nan 8.230 nan 0.000 0.432 73 H N -0.218 118.690 119.070 -0.271 0.000 2.389 73 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 73 H C 2.029 177.218 175.328 -0.232 0.000 1.081 73 H CA 0.902 56.828 56.048 -0.202 0.000 1.345 73 H CB 0.249 29.941 29.762 -0.118 0.000 1.393 73 H HN 0.430 nan 8.280 nan 0.000 0.520 74 E N 0.602 120.717 120.200 -0.141 0.000 2.265 74 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 74 E C 0.627 177.042 176.600 -0.308 0.000 0.996 74 E CA 0.844 57.130 56.400 -0.190 0.000 0.832 74 E CB -0.023 29.569 29.700 -0.181 0.000 0.756 74 E HN 0.545 nan 8.360 nan 0.000 0.491 75 N N 0.602 119.014 118.700 -0.481 0.000 2.275 75 N HA 0.070 4.810 4.740 -0.000 0.000 0.236 75 N C -0.837 174.417 175.510 -0.427 0.000 1.154 75 N CA -0.152 52.528 53.050 -0.616 0.000 0.866 75 N CB 0.667 38.384 38.487 -1.283 0.000 1.093 75 N HN -0.039 nan 8.380 nan 0.000 0.515 76 N N -0.164 118.376 118.700 -0.267 0.000 2.735 76 N HA -0.146 4.594 4.740 -0.000 0.000 0.248 76 N C -1.250 174.175 175.510 -0.142 0.000 1.083 76 N CA 0.533 53.478 53.050 -0.174 0.000 0.703 76 N CB -1.307 37.102 38.487 -0.131 0.000 1.005 76 N HN 0.052 nan 8.380 nan 0.000 0.550 77 V N 0.777 120.603 119.914 -0.147 0.000 2.370 77 V HA 0.387 4.507 4.120 -0.000 0.000 0.283 77 V C 1.397 177.488 176.094 -0.006 0.000 1.023 77 V CA 0.152 62.396 62.300 -0.093 0.000 0.857 77 V CB 1.688 33.443 31.823 -0.113 0.000 0.985 77 V HN 0.441 nan 8.190 nan 0.000 0.443 78 T N 0.820 115.365 114.554 -0.014 0.000 3.085 78 T HA 0.134 4.484 4.350 -0.000 0.000 0.264 78 T C 1.423 176.147 174.700 0.040 0.000 1.019 78 T CA 0.311 62.433 62.100 0.036 0.000 0.910 78 T CB -0.261 68.583 68.868 -0.040 0.000 1.059 78 T HN 0.599 nan 8.240 nan 0.000 0.542 79 I N -3.223 117.364 120.570 0.028 0.000 2.657 79 I HA 0.126 4.296 4.170 -0.000 0.000 0.261 79 I C 1.425 177.548 176.117 0.009 0.000 1.212 79 I CA 0.862 62.148 61.300 -0.023 0.000 1.453 79 I CB -0.497 37.463 38.000 -0.066 0.000 1.092 79 I HN 0.195 nan 8.210 nan 0.000 0.452 80 W N 1.429 122.834 121.300 0.176 0.000 3.127 80 W HA 0.183 4.843 4.660 -0.000 0.000 0.344 80 W C 1.560 178.229 176.519 0.250 0.000 1.151 80 W CA -0.387 57.163 57.345 0.342 0.000 1.765 80 W CB 0.158 29.740 29.460 0.204 0.000 1.085 80 W HN 0.038 nan 8.180 nan 0.000 0.596 81 D N 0.845 121.391 120.400 0.243 0.000 2.116 81 D HA -0.220 4.419 4.640 -0.000 0.000 0.193 81 D C 1.520 177.791 176.300 -0.048 0.000 0.998 81 D CA 1.587 55.661 54.000 0.124 0.000 0.836 81 D CB -0.306 40.540 40.800 0.076 0.000 0.951 81 D HN 0.156 nan 8.370 nan 0.000 0.449 82 E N -0.770 119.200 120.200 -0.385 0.000 2.331 82 E HA -0.139 4.211 4.350 -0.000 0.000 0.199 82 E C 1.323 177.460 176.600 -0.772 0.000 1.008 82 E CA 0.687 56.608 56.400 -0.799 0.000 0.843 82 E CB -0.108 28.694 29.700 -1.496 0.000 0.761 82 E HN 0.534 nan 8.360 nan 0.000 0.507 83 W N -0.643 120.763 121.300 0.176 0.000 2.871 83 W HA 0.504 5.164 4.660 -0.000 0.000 0.340 83 W C 0.345 176.985 176.519 0.201 0.000 1.058 83 W CA -0.402 57.067 57.345 0.208 0.000 1.633 83 W CB -0.074 29.572 29.460 0.309 0.000 1.067 83 W HN -0.105 nan 8.180 nan 0.000 0.554 84 A N 2.298 125.317 122.820 0.331 0.000 2.371 84 A HA 0.281 4.601 4.320 -0.000 0.000 0.257 84 A C 0.349 178.018 177.584 0.142 0.000 1.089 84 A CA -0.047 52.130 52.037 0.232 0.000 0.794 84 A CB 0.241 19.353 19.000 0.187 0.000 1.029 84 A HN 0.162 nan 8.150 nan 0.000 0.488 85 D N 0.246 120.715 120.400 0.114 0.000 2.398 85 D HA 0.057 4.697 4.640 -0.000 0.000 0.264 85 D C 1.021 177.358 176.300 0.061 0.000 1.263 85 D CA 0.185 54.232 54.000 0.078 0.000 1.037 85 D CB 0.058 40.897 40.800 0.065 0.000 1.101 85 D HN 0.696 nan 8.370 nan 0.000 0.551 86 E N -0.941 119.287 120.200 0.046 0.000 2.401 86 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 86 E C 0.509 177.133 176.600 0.040 0.000 1.023 86 E CA 0.990 57.414 56.400 0.039 0.000 0.859 86 E CB -0.645 29.073 29.700 0.029 0.000 0.780 86 E HN 0.494 nan 8.360 nan 0.000 0.523 87 N N -0.268 118.457 118.700 0.041 0.000 2.236 87 N HA 0.159 4.899 4.740 -0.000 0.000 0.196 87 N C 0.643 176.177 175.510 0.041 0.000 1.114 87 N CA 0.190 53.262 53.050 0.038 0.000 0.859 87 N CB 1.143 39.649 38.487 0.032 0.000 0.982 87 N HN 0.323 nan 8.380 nan 0.000 0.493 88 G N 0.737 109.566 108.800 0.048 0.000 2.157 88 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.239 88 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.239 88 G C -0.664 174.277 174.900 0.068 0.000 0.982 88 G CA -0.304 44.819 45.100 0.038 0.000 0.650 88 G HN 0.255 nan 8.290 nan 0.000 0.527 89 D N -0.183 120.260 120.400 0.072 0.000 2.255 89 D HA 0.515 5.155 4.640 -0.000 0.000 0.249 89 D C 1.384 177.742 176.300 0.097 0.000 1.078 89 D CA -0.223 53.821 54.000 0.073 0.000 0.896 89 D CB 1.506 42.331 40.800 0.042 0.000 1.194 89 D HN 0.149 nan 8.370 nan 0.000 0.429 90 L N 0.988 122.260 121.223 0.081 0.000 2.731 90 L HA 0.250 4.590 4.340 -0.000 0.000 0.240 90 L C 1.211 178.084 176.870 0.006 0.000 1.120 90 L CA 0.057 54.948 54.840 0.086 0.000 0.913 90 L CB 0.189 42.281 42.059 0.054 0.000 1.213 90 L HN 0.650 nan 8.230 nan 0.000 0.515 91 G N 1.294 110.077 108.800 -0.028 0.000 2.685 91 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.387 91 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.387 91 G C -2.603 172.220 174.900 -0.129 0.000 1.324 91 G CA -0.586 44.473 45.100 -0.068 0.000 0.878 91 G HN -0.031 nan 8.290 nan 0.000 0.527 92 P HA 0.322 nan 4.420 nan 0.000 0.231 92 P C 1.009 178.152 177.300 -0.261 0.000 1.756 92 P CA 0.559 63.542 63.100 -0.194 0.000 0.990 92 P CB -0.362 31.229 31.700 -0.182 0.000 1.973 93 V N -1.004 118.727 119.914 -0.306 0.000 3.781 93 V HA 0.085 4.205 4.120 -0.000 0.000 0.271 93 V C 1.623 177.439 176.094 -0.463 0.000 0.951 93 V CA -0.274 61.759 62.300 -0.444 0.000 0.896 93 V CB -1.167 30.375 31.823 -0.468 0.000 1.224 93 V HN 0.087 nan 8.190 nan 0.000 0.403 94 Y N 1.416 121.447 120.300 -0.447 0.000 2.012 94 Y HA -0.300 4.250 4.550 -0.000 0.000 0.243 94 Y C 2.794 178.182 175.900 -0.854 0.000 1.237 94 Y CA 2.903 60.541 58.100 -0.770 0.000 1.057 94 Y CB -1.858 35.753 38.460 -1.414 0.000 0.866 94 Y HN 0.760 nan 8.280 nan 0.000 0.511 95 G N -0.769 107.656 108.800 -0.625 0.000 2.513 95 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.219 95 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.219 95 G C 1.633 176.423 174.900 -0.184 0.000 1.160 95 G CA 1.700 46.541 45.100 -0.432 0.000 0.767 95 G HN 0.369 nan 8.290 nan 0.000 0.571 96 K N 0.091 120.370 120.400 -0.202 0.000 2.057 96 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 96 K C 2.598 179.216 176.600 0.030 0.000 1.050 96 K CA 1.337 57.567 56.287 -0.095 0.000 0.935 96 K CB -0.281 32.136 32.500 -0.139 0.000 0.715 96 K HN 0.219 nan 8.250 nan 0.000 0.439 97 Q N -0.719 119.108 119.800 0.044 0.000 2.119 97 Q HA -0.119 4.221 4.340 -0.000 0.000 0.201 97 Q C 1.964 178.240 176.000 0.461 0.000 0.972 97 Q CA 1.227 57.164 55.803 0.224 0.000 0.847 97 Q CB -0.439 28.422 28.738 0.206 0.000 0.903 97 Q HN 0.411 nan 8.270 nan 0.000 0.433 98 W N 1.271 122.661 121.300 0.150 0.000 2.358 98 W HA -0.088 4.571 4.660 -0.000 0.000 0.303 98 W C 2.064 178.678 176.519 0.158 0.000 1.208 98 W CA 0.784 58.239 57.345 0.183 0.000 1.274 98 W CB -0.242 29.341 29.460 0.204 0.000 1.138 98 W HN 0.120 nan 8.180 nan 0.000 0.515 99 R N -0.982 119.729 120.500 0.352 0.000 2.265 99 R HA 0.323 4.663 4.340 -0.000 0.000 0.194 99 R C 0.338 176.722 176.300 0.141 0.000 0.931 99 R CA 0.851 57.065 56.100 0.190 0.000 1.032 99 R CB -0.262 30.080 30.300 0.069 0.000 0.980 99 R HN 0.010 nan 8.270 nan 0.000 0.497 100 A N 0.458 123.389 122.820 0.185 0.000 3.422 100 A HA 0.124 4.444 4.320 -0.000 0.000 0.271 100 A C -1.242 176.539 177.584 0.327 0.000 1.104 100 A CA -0.688 51.483 52.037 0.223 0.000 0.899 100 A CB -0.119 18.938 19.000 0.095 0.000 1.309 100 A HN 0.302 nan 8.150 nan 0.000 0.580 101 W N 4.300 125.669 121.300 0.115 0.000 2.469 101 W HA 0.310 4.970 4.660 -0.000 0.000 0.321 101 W C -2.874 173.638 176.519 -0.013 0.000 1.415 101 W CA -1.808 55.573 57.345 0.059 0.000 1.308 101 W CB 0.795 30.279 29.460 0.040 0.000 1.368 101 W HN 0.352 nan 8.180 nan 0.000 0.546 102 P HA 0.050 nan 4.420 nan 0.000 0.281 102 P C 0.062 177.328 177.300 -0.058 0.000 1.252 102 P CA 0.220 63.134 63.100 -0.310 0.000 0.778 102 P CB 1.279 32.782 31.700 -0.328 0.000 0.895 103 T N 0.594 115.120 114.554 -0.047 0.000 2.881 103 T HA 0.378 4.728 4.350 -0.000 0.000 0.278 103 T C -1.231 173.464 174.700 -0.009 0.000 0.982 103 T CA -1.801 60.343 62.100 0.074 0.000 0.989 103 T CB 0.394 69.293 68.868 0.051 0.000 1.058 103 T HN 0.249 nan 8.240 nan 0.000 0.529 104 P HA 0.032 nan 4.420 nan 0.000 0.229 104 P C 0.276 177.572 177.300 -0.007 0.000 1.160 104 P CA 0.807 63.909 63.100 0.004 0.000 0.777 104 P CB -0.148 31.566 31.700 0.023 0.000 0.814 105 D N -1.593 118.803 120.400 -0.005 0.000 2.427 105 D HA 0.268 4.908 4.640 -0.000 0.000 0.224 105 D C 1.261 177.556 176.300 -0.008 0.000 1.157 105 D CA -0.178 53.820 54.000 -0.004 0.000 0.828 105 D CB -0.601 40.201 40.800 0.004 0.000 0.974 105 D HN 0.169 nan 8.370 nan 0.000 0.498 106 G N -0.021 108.760 108.800 -0.032 0.000 2.176 106 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 106 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 106 G C 0.399 175.289 174.900 -0.018 0.000 0.979 106 G CA -0.247 44.838 45.100 -0.024 0.000 0.641 106 G HN 0.349 nan 8.290 nan 0.000 0.530 107 R N -0.231 120.239 120.500 -0.050 0.000 2.549 107 R HA 0.696 5.036 4.340 -0.000 0.000 0.259 107 R C -0.535 175.680 176.300 -0.142 0.000 1.095 107 R CA -0.365 55.740 56.100 0.008 0.000 1.148 107 R CB 0.498 30.813 30.300 0.025 0.000 1.181 107 R HN 0.454 nan 8.270 nan 0.000 0.571 108 H N -0.675 118.436 119.070 0.069 0.000 2.771 108 H HA 0.462 5.018 4.556 -0.000 0.000 0.361 108 H C -0.672 174.713 175.328 0.096 0.000 1.108 108 H CA -0.420 55.687 56.048 0.098 0.000 1.201 108 H CB 1.689 31.488 29.762 0.061 0.000 1.681 108 H HN 0.296 nan 8.280 nan 0.000 0.534 109 I N 1.879 122.584 120.570 0.225 0.000 2.378 109 I HA 0.115 4.285 4.170 -0.000 0.000 0.291 109 I C -0.395 175.814 176.117 0.153 0.000 0.992 109 I CA -0.608 60.774 61.300 0.136 0.000 1.154 109 I CB 1.317 39.339 38.000 0.037 0.000 1.315 109 I HN 0.564 nan 8.210 nan 0.000 0.448 110 D N 6.230 126.696 120.400 0.110 0.000 2.422 110 D HA 0.105 4.745 4.640 -0.000 0.000 0.227 110 D C 0.848 177.208 176.300 0.100 0.000 1.190 110 D CA 0.083 54.152 54.000 0.116 0.000 0.905 110 D CB 0.903 41.753 40.800 0.084 0.000 1.034 110 D HN 0.502 nan 8.370 nan 0.000 0.507 111 Q N 2.731 122.589 119.800 0.096 0.000 2.167 111 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 111 Q C 1.638 177.646 176.000 0.013 0.000 0.970 111 Q CA 0.681 56.487 55.803 0.005 0.000 0.855 111 Q CB 0.467 29.168 28.738 -0.061 0.000 0.911 111 Q HN 0.590 nan 8.270 nan 0.000 0.438 112 I N 0.500 121.145 120.570 0.125 0.000 2.202 112 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 112 I C 2.127 178.331 176.117 0.144 0.000 1.091 112 I CA 1.458 62.850 61.300 0.153 0.000 1.368 112 I CB -1.394 36.842 38.000 0.393 0.000 1.058 112 I HN 0.162 nan 8.210 nan 0.000 0.410 113 T N 0.685 115.397 114.554 0.263 0.000 2.788 113 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 113 T C 1.920 176.661 174.700 0.068 0.000 1.044 113 T CA 1.866 64.087 62.100 0.202 0.000 1.139 113 T CB -0.263 68.746 68.868 0.235 0.000 0.867 113 T HN 0.341 nan 8.240 nan 0.000 0.454 114 T N 1.765 116.344 114.554 0.041 0.000 2.708 114 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 114 T C 2.148 176.824 174.700 -0.041 0.000 1.037 114 T CA 0.988 63.084 62.100 -0.008 0.000 1.146 114 T CB -0.534 68.316 68.868 -0.030 0.000 0.865 114 T HN 0.144 nan 8.240 nan 0.000 0.435 115 V N 1.354 121.229 119.914 -0.065 0.000 2.343 115 V HA -0.110 4.010 4.120 -0.000 0.000 0.247 115 V C 2.473 178.480 176.094 -0.144 0.000 1.051 115 V CA 1.401 63.634 62.300 -0.112 0.000 1.036 115 V CB -0.615 31.111 31.823 -0.161 0.000 0.654 115 V HN 0.432 nan 8.190 nan 0.000 0.451 116 L N 0.049 121.195 121.223 -0.128 0.000 2.083 116 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 116 L C 2.432 179.255 176.870 -0.078 0.000 1.083 116 L CA 1.457 56.222 54.840 -0.125 0.000 0.752 116 L CB -0.620 41.377 42.059 -0.103 0.000 0.899 116 L HN 0.390 nan 8.230 nan 0.000 0.433 117 N N -0.297 118.376 118.700 -0.046 0.000 2.188 117 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 117 N C 1.849 177.335 175.510 -0.039 0.000 1.018 117 N CA 1.053 54.084 53.050 -0.031 0.000 0.858 117 N CB -0.153 38.326 38.487 -0.014 0.000 0.989 117 N HN 0.414 nan 8.380 nan 0.000 0.426 118 Q N 0.243 120.014 119.800 -0.048 0.000 2.079 118 Q HA 0.024 4.364 4.340 -0.000 0.000 0.200 118 Q C 2.087 178.057 176.000 -0.050 0.000 0.974 118 Q CA 0.762 56.538 55.803 -0.044 0.000 0.840 118 Q CB -0.087 28.627 28.738 -0.041 0.000 0.898 118 Q HN 0.344 nan 8.270 nan 0.000 0.430 119 L N 0.731 121.911 121.223 -0.071 0.000 2.131 119 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 119 L C 2.546 179.381 176.870 -0.058 0.000 1.092 119 L CA 1.169 55.965 54.840 -0.074 0.000 0.759 119 L CB -0.337 41.651 42.059 -0.118 0.000 0.903 119 L HN 0.191 nan 8.230 nan 0.000 0.435 120 K N 0.527 120.895 120.400 -0.053 0.000 2.044 120 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 120 K C 1.516 178.096 176.600 -0.033 0.000 1.049 120 K CA 1.693 57.956 56.287 -0.040 0.000 0.945 120 K CB 0.055 32.534 32.500 -0.035 0.000 0.724 120 K HN 0.404 nan 8.250 nan 0.000 0.440 121 N N -0.525 118.156 118.700 -0.031 0.000 2.415 121 N HA -0.051 4.689 4.740 -0.000 0.000 0.174 121 N C -0.387 175.106 175.510 -0.028 0.000 1.048 121 N CA 0.387 53.421 53.050 -0.026 0.000 0.895 121 N CB 0.554 39.028 38.487 -0.022 0.000 1.036 121 N HN 0.057 nan 8.380 nan 0.000 0.449 122 D N -0.347 120.033 120.400 -0.033 0.000 2.978 122 D HA 0.114 4.754 4.640 -0.000 0.000 0.268 122 D C -2.057 174.219 176.300 -0.040 0.000 1.252 122 D CA -1.733 52.247 54.000 -0.033 0.000 0.771 122 D CB 0.806 41.589 40.800 -0.027 0.000 1.361 122 D HN -0.050 nan 8.370 nan 0.000 0.558 123 P HA -0.069 nan 4.420 nan 0.000 0.222 123 P C 0.478 177.722 177.300 -0.093 0.000 1.147 123 P CA 0.739 63.801 63.100 -0.064 0.000 0.790 123 P CB 0.555 32.214 31.700 -0.068 0.000 0.780 124 D N -0.433 119.914 120.400 -0.088 0.000 2.340 124 D HA 0.001 4.640 4.640 -0.000 0.000 0.220 124 D C 0.827 177.091 176.300 -0.059 0.000 1.039 124 D CA 0.344 54.280 54.000 -0.107 0.000 0.866 124 D CB -0.215 40.535 40.800 -0.084 0.000 0.913 124 D HN 0.118 nan 8.370 nan 0.000 0.523 125 S N 0.310 115.989 115.700 -0.036 0.000 2.558 125 S HA -0.005 4.465 4.470 -0.000 0.000 0.291 125 S C 1.093 175.703 174.600 0.016 0.000 1.306 125 S CA -0.055 58.139 58.200 -0.010 0.000 1.056 125 S CB 0.630 63.824 63.200 -0.011 0.000 0.836 125 S HN 0.105 nan 8.310 nan 0.000 0.504 126 R N 2.017 122.534 120.500 0.028 0.000 2.388 126 R HA 0.165 4.505 4.340 -0.000 0.000 0.247 126 R C 0.669 176.999 176.300 0.051 0.000 0.931 126 R CA 0.033 56.169 56.100 0.060 0.000 1.082 126 R CB 0.105 30.439 30.300 0.056 0.000 1.135 126 R HN 0.652 nan 8.270 nan 0.000 0.525 127 R N 0.280 120.796 120.500 0.027 0.000 2.727 127 R HA 0.286 4.626 4.340 -0.000 0.000 0.410 127 R C -0.482 175.807 176.300 -0.018 0.000 1.101 127 R CA -0.294 55.809 56.100 0.005 0.000 1.045 127 R CB 0.046 30.339 30.300 -0.011 0.000 1.380 127 R HN 0.039 nan 8.270 nan 0.000 0.587 128 I N 2.392 122.973 120.570 0.019 0.000 2.243 128 I HA 0.277 4.447 4.170 -0.000 0.000 0.297 128 I C -0.253 175.870 176.117 0.010 0.000 1.161 128 I CA -0.089 61.233 61.300 0.037 0.000 1.298 128 I CB 0.089 38.160 38.000 0.119 0.000 1.475 128 I HN 0.238 nan 8.210 nan 0.000 0.561 129 I N 4.986 125.469 120.570 -0.146 0.000 2.689 129 I HA 0.499 4.669 4.170 -0.000 0.000 0.299 129 I C -0.646 175.142 176.117 -0.548 0.000 1.059 129 I CA -0.979 60.081 61.300 -0.399 0.000 1.055 129 I CB 2.911 40.624 38.000 -0.478 0.000 1.243 129 I HN -0.013 nan 8.210 nan 0.000 0.425 130 V N 3.333 122.692 119.914 -0.924 0.000 2.531 130 V HA 0.436 4.556 4.120 -0.000 0.000 0.301 130 V C -0.458 175.131 176.094 -0.842 0.000 1.034 130 V CA -0.462 61.268 62.300 -0.949 0.000 0.865 130 V CB 1.838 32.742 31.823 -1.531 0.000 0.995 130 V HN 0.743 nan 8.190 nan 0.000 0.424 131 S N 3.117 118.608 115.700 -0.349 0.000 2.502 131 S HA 0.725 5.195 4.470 -0.000 0.000 0.304 131 S C 0.634 175.514 174.600 0.466 0.000 1.097 131 S CA 0.232 58.474 58.200 0.069 0.000 1.045 131 S CB 1.881 65.196 63.200 0.192 0.000 1.019 131 S HN 0.991 nan 8.310 nan 0.000 0.481 132 A N 4.485 127.661 122.820 0.592 0.000 2.267 132 A HA 0.237 4.557 4.320 -0.000 0.000 0.213 132 A C 0.636 178.464 177.584 0.406 0.000 1.192 132 A CA -0.410 51.951 52.037 0.541 0.000 0.851 132 A CB -0.041 19.294 19.000 0.558 0.000 0.881 132 A HN 0.870 nan 8.150 nan 0.000 0.494 133 W N 2.249 123.775 121.300 0.377 0.000 1.606 133 W HA 0.190 4.850 4.660 -0.000 0.000 0.455 133 W C -0.283 176.393 176.519 0.261 0.000 0.711 133 W CA -0.445 57.059 57.345 0.266 0.000 1.876 133 W CB -0.512 29.113 29.460 0.274 0.000 1.776 133 W HN 0.406 nan 8.180 nan 0.000 0.229 134 N N 2.458 121.018 118.700 -0.233 0.000 2.555 134 N HA 0.058 4.798 4.740 -0.000 0.000 0.244 134 N C 1.119 176.350 175.510 -0.465 0.000 1.114 134 N CA -0.304 52.394 53.050 -0.588 0.000 0.963 134 N CB 0.854 38.661 38.487 -1.134 0.000 1.276 134 N HN 0.019 nan 8.380 nan 0.000 0.510 135 V N 3.219 123.000 119.914 -0.222 0.000 2.317 135 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 135 V C 2.295 178.277 176.094 -0.187 0.000 1.065 135 V CA 2.327 64.524 62.300 -0.171 0.000 1.049 135 V CB -0.765 31.102 31.823 0.073 0.000 0.651 135 V HN 0.842 nan 8.190 nan 0.000 0.450 136 G N -1.209 107.482 108.800 -0.181 0.000 2.598 136 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.215 136 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.215 136 G C 1.188 175.962 174.900 -0.211 0.000 1.131 136 G CA 0.554 45.555 45.100 -0.165 0.000 0.785 136 G HN 0.629 nan 8.290 nan 0.000 0.539 137 E N -0.537 119.485 120.200 -0.297 0.000 2.630 137 E HA 0.237 4.587 4.350 -0.000 0.000 0.218 137 E C 1.883 178.311 176.600 -0.287 0.000 0.977 137 E CA -0.350 55.884 56.400 -0.277 0.000 1.038 137 E CB 0.366 29.875 29.700 -0.319 0.000 1.051 137 E HN 0.297 nan 8.360 nan 0.000 0.487 138 L N 1.264 122.285 121.223 -0.337 0.000 2.043 138 L HA -0.195 4.144 4.340 -0.000 0.000 0.212 138 L C 1.338 178.072 176.870 -0.227 0.000 1.075 138 L CA 1.231 55.850 54.840 -0.368 0.000 0.752 138 L CB -0.162 41.627 42.059 -0.450 0.000 0.891 138 L HN 0.069 nan 8.230 nan 0.000 0.432 139 D N -0.382 119.921 120.400 -0.161 0.000 2.325 139 D HA -0.016 4.624 4.640 -0.000 0.000 0.234 139 D C 1.472 177.723 176.300 -0.081 0.000 1.122 139 D CA 0.509 54.450 54.000 -0.097 0.000 0.850 139 D CB 0.326 41.086 40.800 -0.066 0.000 0.921 139 D HN 0.341 nan 8.370 nan 0.000 0.513 140 K N -0.577 119.758 120.400 -0.109 0.000 2.360 140 K HA 0.228 4.548 4.320 -0.000 0.000 0.196 140 K C 0.808 177.357 176.600 -0.085 0.000 1.049 140 K CA 0.034 56.268 56.287 -0.088 0.000 1.049 140 K CB 0.802 33.237 32.500 -0.108 0.000 0.881 140 K HN 0.033 nan 8.250 nan 0.000 0.542 141 M N 0.194 119.726 119.600 -0.113 0.000 2.250 141 M HA 0.180 4.660 4.480 -0.000 0.000 0.344 141 M C 1.176 177.461 176.300 -0.025 0.000 1.150 141 M CA -0.247 54.990 55.300 -0.105 0.000 1.147 141 M CB 1.387 33.877 32.600 -0.184 0.000 1.498 141 M HN 0.053 nan 8.290 nan 0.000 0.461 142 A N 3.699 126.541 122.820 0.037 0.000 1.930 142 A HA 0.140 4.460 4.320 -0.000 0.000 0.217 142 A C 0.728 178.389 177.584 0.128 0.000 1.175 142 A CA 1.222 53.344 52.037 0.142 0.000 0.627 142 A CB -0.001 19.163 19.000 0.274 0.000 0.815 142 A HN 0.719 nan 8.150 nan 0.000 0.443 143 L N -2.184 119.076 121.223 0.061 0.000 2.466 143 L HA 0.597 4.937 4.340 -0.000 0.000 0.258 143 L C -0.110 176.735 176.870 -0.041 0.000 0.973 143 L CA -0.970 53.877 54.840 0.011 0.000 0.826 143 L CB 2.079 44.100 42.059 -0.063 0.000 1.372 143 L HN 0.152 nan 8.230 nan 0.000 0.409 144 A N 2.457 125.265 122.820 -0.020 0.000 2.407 144 A HA 0.579 4.899 4.320 -0.000 0.000 0.248 144 A C -2.400 175.200 177.584 0.026 0.000 1.082 144 A CA -1.044 50.950 52.037 -0.072 0.000 0.785 144 A CB -0.423 18.601 19.000 0.040 0.000 1.020 144 A HN 0.411 nan 8.150 nan 0.000 0.489 145 P HA 0.100 nan 4.420 nan 0.000 0.261 145 P C 0.205 177.755 177.300 0.417 0.000 1.183 145 P CA -0.177 62.932 63.100 0.015 0.000 0.761 145 P CB 0.382 32.109 31.700 0.045 0.000 0.785 146 C N 1.835 121.419 119.300 0.472 0.000 2.576 146 C HA -0.026 4.434 4.460 -0.000 0.000 0.281 146 C C 1.127 176.417 174.990 0.499 0.000 1.292 146 C CA 0.401 59.697 59.018 0.464 0.000 1.697 146 C CB -1.762 26.262 27.740 0.474 0.000 2.109 146 C HN 0.668 nan 8.230 nan 0.000 0.497 147 H N -0.057 119.358 119.070 0.575 0.000 3.008 147 H HA 0.580 5.136 4.556 -0.000 0.000 0.268 147 H C 0.588 176.325 175.328 0.682 0.000 1.323 147 H CA 0.217 56.556 56.048 0.485 0.000 1.401 147 H CB 0.309 30.340 29.762 0.449 0.000 1.556 147 H HN 0.292 nan 8.280 nan 0.000 0.502 148 A N 3.591 126.778 122.820 0.612 0.000 2.095 148 A HA 0.171 4.491 4.320 -0.000 0.000 0.212 148 A C -0.006 178.023 177.584 0.742 0.000 1.162 148 A CA 0.229 52.672 52.037 0.677 0.000 0.753 148 A CB 0.115 19.481 19.000 0.609 0.000 0.840 148 A HN 0.621 nan 8.150 nan 0.000 0.468 149 F N -0.006 120.227 119.950 0.471 0.000 2.622 149 F HA 0.525 5.052 4.527 -0.000 0.000 0.318 149 F C -1.814 174.198 175.800 0.353 0.000 1.135 149 F CA -1.910 56.288 58.000 0.330 0.000 1.015 149 F CB 1.242 40.341 39.000 0.165 0.000 1.275 149 F HN 0.155 nan 8.300 nan 0.000 0.457 150 F N 3.116 122.973 119.950 -0.156 0.000 2.599 150 F HA 0.729 5.256 4.527 -0.000 0.000 0.311 150 F C -1.466 174.115 175.800 -0.366 0.000 1.076 150 F CA -0.939 56.959 58.000 -0.170 0.000 0.937 150 F CB 1.740 40.658 39.000 -0.135 0.000 1.282 150 F HN 0.622 nan 8.300 nan 0.000 0.460 151 Q N 1.886 121.598 119.800 -0.147 0.000 2.375 151 Q HA 0.607 4.947 4.340 -0.000 0.000 0.271 151 Q C -2.129 173.720 176.000 -0.252 0.000 1.074 151 Q CA -0.691 55.004 55.803 -0.180 0.000 0.808 151 Q CB 2.294 31.031 28.738 -0.001 0.000 1.327 151 Q HN 0.723 nan 8.270 nan 0.000 0.441 152 F N 1.827 121.841 119.950 0.108 0.000 2.483 152 F HA 0.585 5.112 4.527 -0.000 0.000 0.329 152 F C -0.677 175.245 175.800 0.204 0.000 1.064 152 F CA -0.454 57.639 58.000 0.156 0.000 0.986 152 F CB 1.382 40.444 39.000 0.104 0.000 1.218 152 F HN 0.520 nan 8.300 nan 0.000 0.484 153 Y N 0.428 120.873 120.300 0.242 0.000 2.519 153 Y HA 0.673 5.222 4.550 -0.000 0.000 0.336 153 Y C -2.018 173.954 175.900 0.120 0.000 1.089 153 Y CA -1.078 57.102 58.100 0.133 0.000 1.025 153 Y CB 1.592 40.101 38.460 0.082 0.000 1.318 153 Y HN 0.339 nan 8.280 nan 0.000 0.452 154 V N 4.343 124.078 119.914 -0.298 0.000 2.638 154 V HA 0.964 5.084 4.120 -0.000 0.000 0.306 154 V C -0.865 175.019 176.094 -0.350 0.000 1.052 154 V CA -0.218 61.971 62.300 -0.185 0.000 0.885 154 V CB 1.309 33.065 31.823 -0.113 0.000 0.999 154 V HN 0.988 nan 8.190 nan 0.000 0.424 155 A N 2.659 125.418 122.820 -0.102 0.000 2.517 155 A HA 0.706 5.026 4.320 -0.000 0.000 0.297 155 A C -0.385 177.210 177.584 0.019 0.000 1.050 155 A CA -0.479 51.529 52.037 -0.049 0.000 0.694 155 A CB 1.145 20.205 19.000 0.101 0.000 1.277 155 A HN 0.860 nan 8.150 nan 0.000 0.400 156 D N 1.374 121.777 120.400 0.005 0.000 2.708 156 D HA -0.203 4.437 4.640 -0.000 0.000 0.236 156 D C 1.154 177.464 176.300 0.016 0.000 1.146 156 D CA 2.737 56.746 54.000 0.016 0.000 0.662 156 D CB -1.296 39.523 40.800 0.032 0.000 1.059 156 D HN 2.215 nan 8.370 nan 0.000 0.428 157 G N -0.557 108.245 108.800 0.004 0.000 2.155 157 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.257 157 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.257 157 G C 0.227 175.139 174.900 0.019 0.000 0.983 157 G CA 0.951 46.055 45.100 0.006 0.000 0.676 157 G HN 0.503 nan 8.290 nan 0.000 0.528 158 K N -0.578 119.843 120.400 0.035 0.000 2.221 158 K HA 0.677 4.997 4.320 -0.000 0.000 0.258 158 K C -0.507 176.144 176.600 0.086 0.000 0.944 158 K CA -1.055 55.267 56.287 0.057 0.000 0.823 158 K CB 2.193 34.736 32.500 0.073 0.000 1.113 158 K HN 0.104 nan 8.250 nan 0.000 0.431 159 L N 1.787 123.065 121.223 0.092 0.000 2.275 159 L HA 0.370 4.710 4.340 -0.000 0.000 0.288 159 L C -0.810 176.188 176.870 0.214 0.000 1.046 159 L CA 0.453 55.383 54.840 0.150 0.000 0.805 159 L CB 1.348 43.477 42.059 0.118 0.000 1.193 159 L HN 0.522 nan 8.230 nan 0.000 0.426 160 S N 3.369 119.246 115.700 0.295 0.000 2.648 160 S HA 0.751 5.220 4.470 -0.000 0.000 0.305 160 S C -1.340 173.441 174.600 0.301 0.000 1.094 160 S CA -0.592 57.773 58.200 0.275 0.000 0.983 160 S CB 1.679 65.017 63.200 0.230 0.000 1.101 160 S HN 0.853 nan 8.310 nan 0.000 0.514 161 C N 1.813 121.237 119.300 0.207 0.000 2.891 161 C HA 0.653 5.113 4.460 -0.000 0.000 0.342 161 C C -1.416 173.600 174.990 0.042 0.000 1.126 161 C CA -0.338 58.701 59.018 0.036 0.000 1.322 161 C CB 0.985 28.736 27.740 0.018 0.000 1.763 161 C HN 0.967 nan 8.230 nan 0.000 0.491 162 Q N 3.713 123.474 119.800 -0.066 0.000 2.333 162 Q HA 0.719 5.059 4.340 -0.000 0.000 0.267 162 Q C -1.627 174.344 176.000 -0.049 0.000 1.012 162 Q CA -0.638 55.093 55.803 -0.120 0.000 0.824 162 Q CB 1.814 30.485 28.738 -0.113 0.000 1.290 162 Q HN 0.807 nan 8.270 nan 0.000 0.449 163 L N 4.230 125.366 121.223 -0.146 0.000 2.329 163 L HA 0.471 4.811 4.340 -0.000 0.000 0.279 163 L C -1.903 174.859 176.870 -0.180 0.000 1.014 163 L CA -0.498 54.279 54.840 -0.105 0.000 0.814 163 L CB 1.402 43.309 42.059 -0.253 0.000 1.257 163 L HN 0.698 nan 8.230 nan 0.000 0.424 164 Y N 3.991 124.239 120.300 -0.087 0.000 2.369 164 Y HA 0.440 4.990 4.550 -0.000 0.000 0.337 164 Y C -0.413 175.413 175.900 -0.123 0.000 0.961 164 Y CA -0.239 57.745 58.100 -0.193 0.000 1.186 164 Y CB 0.971 39.363 38.460 -0.114 0.000 1.139 164 Y HN 0.743 nan 8.280 nan 0.000 0.494 165 Q N 6.073 125.454 119.800 -0.698 0.000 2.430 165 Q HA 0.236 4.576 4.340 -0.000 0.000 0.245 165 Q C 0.829 176.586 176.000 -0.405 0.000 1.021 165 Q CA -0.697 54.940 55.803 -0.276 0.000 0.867 165 Q CB 0.707 29.419 28.738 -0.045 0.000 1.210 165 Q HN 0.929 nan 8.270 nan 0.000 0.487 166 R N 1.179 121.613 120.500 -0.110 0.000 2.152 166 R HA 0.035 4.375 4.340 -0.000 0.000 0.232 166 R C 0.243 176.606 176.300 0.106 0.000 1.117 166 R CA 0.923 57.029 56.100 0.010 0.000 0.981 166 R CB 0.214 30.595 30.300 0.134 0.000 0.870 166 R HN 0.259 nan 8.270 nan 0.000 0.451 167 S N -1.084 114.724 115.700 0.180 0.000 2.619 167 S HA 0.511 4.981 4.470 -0.000 0.000 0.280 167 S C -1.772 172.987 174.600 0.264 0.000 1.150 167 S CA -0.778 57.589 58.200 0.278 0.000 0.978 167 S CB 1.597 64.992 63.200 0.326 0.000 1.041 167 S HN 0.360 nan 8.310 nan 0.000 0.485 168 C N 4.714 124.094 119.300 0.133 0.000 2.432 168 C HA 0.569 5.029 4.460 -0.000 0.000 0.334 168 C C -0.872 173.850 174.990 -0.447 0.000 1.155 168 C CA -0.662 58.371 59.018 0.025 0.000 1.335 168 C CB 0.695 28.600 27.740 0.275 0.000 1.964 168 C HN 0.946 nan 8.230 nan 0.000 0.444 169 D N 4.585 124.913 120.400 -0.119 0.000 2.402 169 D HA 0.133 4.773 4.640 -0.000 0.000 0.235 169 D C 1.167 177.501 176.300 0.056 0.000 1.226 169 D CA 0.145 54.151 54.000 0.010 0.000 0.918 169 D CB 1.182 42.198 40.800 0.361 0.000 1.043 169 D HN 0.478 nan 8.370 nan 0.000 0.506 170 V N 4.494 124.391 119.914 -0.029 0.000 2.332 170 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 170 V C 2.009 178.216 176.094 0.188 0.000 1.055 170 V CA 1.473 63.785 62.300 0.020 0.000 1.038 170 V CB -0.737 31.031 31.823 -0.092 0.000 0.651 170 V HN 0.541 nan 8.190 nan 0.000 0.450 171 F N -0.237 119.808 119.950 0.157 0.000 2.098 171 F HA -0.060 4.467 4.527 -0.000 0.000 0.294 171 F C 2.016 177.871 175.800 0.091 0.000 1.107 171 F CA 1.724 59.815 58.000 0.151 0.000 1.234 171 F CB -0.054 38.991 39.000 0.075 0.000 1.002 171 F HN -0.030 nan 8.300 nan 0.000 0.472 172 L N -1.017 120.308 121.223 0.169 0.000 2.145 172 L HA 0.096 4.436 4.340 -0.000 0.000 0.201 172 L C 2.637 179.440 176.870 -0.111 0.000 1.075 172 L CA 1.109 55.933 54.840 -0.026 0.000 0.773 172 L CB -1.263 40.864 42.059 0.113 0.000 0.936 172 L HN 0.281 nan 8.230 nan 0.000 0.451 173 G N -0.190 108.620 108.800 0.017 0.000 2.408 173 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.213 173 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.213 173 G C 1.503 176.445 174.900 0.070 0.000 1.177 173 G CA 0.161 45.270 45.100 0.013 0.000 0.802 173 G HN 0.108 nan 8.290 nan 0.000 0.533 174 L N 1.841 123.100 121.223 0.059 0.000 2.013 174 L HA -0.005 4.335 4.340 -0.000 0.000 0.212 174 L C 0.039 176.862 176.870 -0.079 0.000 1.073 174 L CA 2.040 56.878 54.840 -0.002 0.000 0.753 174 L CB -1.073 40.976 42.059 -0.016 0.000 0.890 174 L HN 0.101 nan 8.230 nan 0.000 0.432 175 P HA -0.188 nan 4.420 nan 0.000 0.215 175 P C 1.711 178.975 177.300 -0.061 0.000 1.153 175 P CA 1.657 64.604 63.100 -0.254 0.000 0.853 175 P CB -0.142 31.392 31.700 -0.276 0.000 0.788 176 F N -0.217 119.635 119.950 -0.163 0.000 2.084 176 F HA -0.190 4.337 4.527 -0.000 0.000 0.296 176 F C 2.120 177.863 175.800 -0.095 0.000 1.111 176 F CA 1.364 59.303 58.000 -0.102 0.000 1.224 176 F CB -0.797 38.179 39.000 -0.040 0.000 0.991 176 F HN -0.083 nan 8.300 nan 0.000 0.471 177 N N 0.545 119.341 118.700 0.160 0.000 2.104 177 N HA -0.196 4.544 4.740 -0.000 0.000 0.190 177 N C 1.765 177.307 175.510 0.052 0.000 1.024 177 N CA 1.407 54.533 53.050 0.127 0.000 0.853 177 N CB -0.204 38.415 38.487 0.219 0.000 1.008 177 N HN 0.213 nan 8.380 nan 0.000 0.424 178 I N 1.015 121.532 120.570 -0.087 0.000 2.179 178 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 178 I C 2.494 178.318 176.117 -0.488 0.000 1.088 178 I CA 0.889 62.027 61.300 -0.270 0.000 1.357 178 I CB -0.370 37.369 38.000 -0.436 0.000 1.051 178 I HN 0.169 nan 8.210 nan 0.000 0.409 179 A N -0.308 122.258 122.820 -0.423 0.000 1.933 179 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 179 A C 2.477 179.904 177.584 -0.261 0.000 1.175 179 A CA 2.131 53.902 52.037 -0.444 0.000 0.628 179 A CB -0.790 18.038 19.000 -0.287 0.000 0.814 179 A HN 0.396 nan 8.150 nan 0.000 0.444 180 S N -1.521 114.042 115.700 -0.228 0.000 2.353 180 S HA -0.204 4.266 4.470 -0.000 0.000 0.222 180 S C 1.909 176.306 174.600 -0.338 0.000 1.035 180 S CA 1.819 59.881 58.200 -0.229 0.000 1.025 180 S CB -0.536 62.559 63.200 -0.174 0.000 0.902 180 S HN 0.617 nan 8.310 nan 0.000 0.440 181 Y N 1.497 121.549 120.300 -0.415 0.000 2.293 181 Y HA 0.096 4.646 4.550 -0.000 0.000 0.291 181 Y C 2.634 178.227 175.900 -0.511 0.000 1.137 181 Y CA 0.762 58.539 58.100 -0.538 0.000 1.202 181 Y CB -0.669 37.262 38.460 -0.881 0.000 0.990 181 Y HN 0.374 nan 8.280 nan 0.000 0.537 182 A N -0.404 122.131 122.820 -0.476 0.000 1.933 182 A HA -0.164 4.155 4.320 -0.000 0.000 0.218 182 A C 2.124 179.798 177.584 0.150 0.000 1.175 182 A CA 1.416 53.314 52.037 -0.232 0.000 0.628 182 A CB -0.918 17.775 19.000 -0.511 0.000 0.814 182 A HN 0.375 nan 8.150 nan 0.000 0.444 183 L N -0.770 120.522 121.223 0.116 0.000 2.017 183 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 183 L C 2.290 179.159 176.870 -0.002 0.000 1.073 183 L CA 1.902 56.783 54.840 0.068 0.000 0.745 183 L CB -0.851 41.103 42.059 -0.176 0.000 0.894 183 L HN 0.391 nan 8.230 nan 0.000 0.432 184 L N -1.316 119.869 121.223 -0.063 0.000 2.042 184 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 184 L C 2.413 179.330 176.870 0.078 0.000 1.076 184 L CA 1.643 56.468 54.840 -0.026 0.000 0.749 184 L CB -0.669 41.348 42.059 -0.070 0.000 0.893 184 L HN 0.087 nan 8.230 nan 0.000 0.432 185 V N -0.512 119.487 119.914 0.142 0.000 2.343 185 V HA -0.333 3.787 4.120 -0.000 0.000 0.247 185 V C 2.568 178.716 176.094 0.091 0.000 1.051 185 V CA 1.988 64.401 62.300 0.188 0.000 1.036 185 V CB -0.942 30.994 31.823 0.188 0.000 0.654 185 V HN 0.574 nan 8.190 nan 0.000 0.451 186 H N -0.793 118.323 119.070 0.075 0.000 2.353 186 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 186 H C 2.389 177.730 175.328 0.022 0.000 1.090 186 H CA 2.109 58.196 56.048 0.066 0.000 1.327 186 H CB -0.077 29.733 29.762 0.081 0.000 1.383 186 H HN 0.384 nan 8.280 nan 0.000 0.508 187 M N -0.403 119.240 119.600 0.073 0.000 2.086 187 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 187 M C 2.541 178.828 176.300 -0.021 0.000 1.067 187 M CA 1.385 56.623 55.300 -0.102 0.000 1.116 187 M CB -0.098 32.279 32.600 -0.372 0.000 1.348 187 M HN 0.155 nan 8.290 nan 0.000 0.407 188 M N -0.151 119.424 119.600 -0.041 0.000 2.159 188 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 188 M C 2.502 178.773 176.300 -0.048 0.000 1.063 188 M CA 1.659 56.906 55.300 -0.087 0.000 1.110 188 M CB -1.052 31.427 32.600 -0.202 0.000 1.374 188 M HN 0.377 nan 8.290 nan 0.000 0.411 189 A N -0.001 122.813 122.820 -0.010 0.000 1.902 189 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 189 A C 2.087 179.683 177.584 0.021 0.000 1.181 189 A CA 1.941 53.978 52.037 -0.000 0.000 0.623 189 A CB -0.842 18.153 19.000 -0.008 0.000 0.818 189 A HN 0.610 nan 8.150 nan 0.000 0.443 190 Q N -1.121 118.715 119.800 0.059 0.000 2.084 190 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 190 Q C 2.042 178.079 176.000 0.061 0.000 0.978 190 Q CA 1.560 57.412 55.803 0.081 0.000 0.844 190 Q CB -0.134 28.693 28.738 0.149 0.000 0.898 190 Q HN 0.585 nan 8.270 nan 0.000 0.426 191 Q N -0.664 119.173 119.800 0.062 0.000 2.224 191 Q HA -0.082 4.258 4.340 -0.000 0.000 0.203 191 Q C 1.561 177.556 176.000 -0.008 0.000 0.970 191 Q CA 0.954 56.773 55.803 0.026 0.000 0.865 191 Q CB -0.001 28.744 28.738 0.011 0.000 0.922 191 Q HN 0.439 nan 8.270 nan 0.000 0.445 192 C N 0.945 120.235 119.300 -0.017 0.000 2.780 192 C HA 0.121 4.581 4.460 -0.000 0.000 0.287 192 C C -0.002 174.979 174.990 -0.015 0.000 1.288 192 C CA -0.705 58.297 59.018 -0.027 0.000 1.713 192 C CB -0.567 27.144 27.740 -0.048 0.000 1.955 192 C HN 0.442 nan 8.230 nan 0.000 0.613 193 D N 1.144 121.542 120.400 -0.003 0.000 2.708 193 D HA -0.153 4.487 4.640 -0.000 0.000 0.236 193 D C -0.262 176.039 176.300 0.001 0.000 1.146 193 D CA 0.947 54.948 54.000 0.001 0.000 0.662 193 D CB -0.938 39.861 40.800 -0.003 0.000 1.059 193 D HN 0.479 nan 8.370 nan 0.000 0.428 194 L N -0.175 121.049 121.223 0.003 0.000 2.303 194 L HA 0.396 4.735 4.340 -0.000 0.000 0.266 194 L C 0.977 177.852 176.870 0.010 0.000 1.011 194 L CA -0.974 53.869 54.840 0.004 0.000 0.818 194 L CB 1.575 43.635 42.059 0.001 0.000 1.326 194 L HN -0.237 nan 8.230 nan 0.000 0.435 195 E N 0.687 120.895 120.200 0.013 0.000 2.280 195 E HA 0.350 4.700 4.350 -0.000 0.000 0.261 195 E C -0.757 175.841 176.600 -0.003 0.000 1.088 195 E CA -0.578 55.829 56.400 0.011 0.000 0.915 195 E CB 1.996 31.709 29.700 0.022 0.000 1.141 195 E HN 0.319 nan 8.360 nan 0.000 0.433 196 V N -1.140 118.751 119.914 -0.039 0.000 2.607 196 V HA 0.691 4.811 4.120 -0.000 0.000 0.289 196 V C 0.625 176.728 176.094 0.014 0.000 1.053 196 V CA -0.009 62.248 62.300 -0.072 0.000 0.996 196 V CB 0.950 32.605 31.823 -0.280 0.000 0.995 196 V HN 0.678 nan 8.190 nan 0.000 0.476 197 G N 3.014 111.851 108.800 0.062 0.000 3.365 197 G HA2 0.405 4.365 3.960 -0.000 0.000 0.185 197 G HA3 0.405 4.365 3.960 -0.000 0.000 0.185 197 G C -0.620 174.351 174.900 0.120 0.000 1.565 197 G CA -0.356 44.804 45.100 0.100 0.000 0.984 197 G HN 0.725 nan 8.290 nan 0.000 0.604 198 D N -0.520 119.964 120.400 0.139 0.000 2.228 198 D HA 0.455 5.094 4.640 -0.000 0.000 0.247 198 D C -1.460 174.982 176.300 0.237 0.000 0.995 198 D CA -0.265 53.830 54.000 0.160 0.000 0.903 198 D CB 2.454 43.303 40.800 0.082 0.000 1.205 198 D HN 0.068 nan 8.370 nan 0.000 0.459 199 F N 1.705 121.748 119.950 0.155 0.000 2.402 199 F HA 0.367 4.894 4.527 -0.000 0.000 0.355 199 F C -1.118 174.819 175.800 0.228 0.000 1.123 199 F CA -0.870 57.231 58.000 0.168 0.000 1.021 199 F CB 0.875 39.974 39.000 0.165 0.000 1.160 199 F HN -0.036 nan 8.300 nan 0.000 0.451 200 V N 6.877 126.501 119.914 -0.483 0.000 2.370 200 V HA 0.143 4.263 4.120 -0.000 0.000 0.279 200 V C -0.984 174.674 176.094 -0.726 0.000 1.029 200 V CA -0.668 61.364 62.300 -0.447 0.000 0.870 200 V CB 1.055 32.719 31.823 -0.265 0.000 0.984 200 V HN 0.836 nan 8.190 nan 0.000 0.451 201 W N 4.522 125.443 121.300 -0.632 0.000 2.376 201 W HA 0.632 5.292 4.660 -0.000 0.000 0.312 201 W C -0.123 176.253 176.519 -0.237 0.000 1.060 201 W CA -0.088 56.987 57.345 -0.449 0.000 1.221 201 W CB 1.592 30.975 29.460 -0.128 0.000 1.281 201 W HN 0.531 nan 8.180 nan 0.000 0.456 202 T N 4.763 118.726 114.554 -0.986 0.000 2.824 202 T HA 0.653 5.003 4.350 -0.000 0.000 0.282 202 T C -0.141 173.623 174.700 -1.559 0.000 0.993 202 T CA -0.493 61.062 62.100 -0.909 0.000 0.967 202 T CB 1.393 69.970 68.868 -0.485 0.000 0.960 202 T HN 0.566 nan 8.240 nan 0.000 0.441 203 G N 0.740 108.784 108.800 -1.260 0.000 2.481 203 G HA2 0.641 4.601 3.960 -0.000 0.000 0.315 203 G HA3 0.641 4.601 3.960 -0.000 0.000 0.315 203 G C 0.373 174.850 174.900 -0.706 0.000 1.231 203 G CA -0.520 43.937 45.100 -1.072 0.000 0.968 203 G HN 0.821 nan 8.290 nan 0.000 0.482 204 G N -0.513 107.941 108.800 -0.577 0.000 2.992 204 G HA2 0.204 4.164 3.960 -0.000 0.000 0.195 204 G HA3 0.204 4.164 3.960 -0.000 0.000 0.195 204 G C -0.162 174.770 174.900 0.054 0.000 2.032 204 G CA -0.001 44.901 45.100 -0.330 0.000 0.831 204 G HN 0.556 nan 8.290 nan 0.000 0.647 205 D N 1.658 122.246 120.400 0.314 0.000 2.359 205 D HA 0.242 4.882 4.640 -0.000 0.000 0.250 205 D C -0.489 175.995 176.300 0.307 0.000 1.264 205 D CA 0.238 54.462 54.000 0.375 0.000 0.911 205 D CB 0.037 41.026 40.800 0.315 0.000 1.056 205 D HN -0.027 nan 8.370 nan 0.000 0.499 206 T N 5.675 120.359 114.554 0.217 0.000 2.770 206 T HA 0.264 4.613 4.350 -0.000 0.000 0.297 206 T C 0.002 174.733 174.700 0.052 0.000 0.997 206 T CA -0.700 61.460 62.100 0.099 0.000 0.949 206 T CB 0.635 69.586 68.868 0.138 0.000 0.941 206 T HN 0.418 nan 8.240 nan 0.000 0.457 207 H N 1.895 120.962 119.070 -0.005 0.000 2.894 207 H HA 0.684 5.240 4.556 -0.000 0.000 0.368 207 H C -1.550 173.715 175.328 -0.106 0.000 1.181 207 H CA -1.497 54.497 56.048 -0.089 0.000 1.146 207 H CB 1.304 30.953 29.762 -0.189 0.000 1.839 207 H HN 0.346 nan 8.280 nan 0.000 0.557 208 L N 2.123 123.355 121.223 0.014 0.000 2.349 208 L HA 0.265 4.604 4.340 -0.000 0.000 0.278 208 L C -0.911 175.961 176.870 0.003 0.000 0.996 208 L CA -0.964 53.903 54.840 0.044 0.000 0.825 208 L CB 1.341 43.427 42.059 0.044 0.000 1.243 208 L HN 0.486 nan 8.230 nan 0.000 0.412 209 Y N 1.212 121.531 120.300 0.031 0.000 2.497 209 Y HA -0.089 4.461 4.550 -0.000 0.000 0.334 209 Y C 1.832 177.659 175.900 -0.122 0.000 1.199 209 Y CA 0.557 58.569 58.100 -0.146 0.000 1.425 209 Y CB 1.253 39.399 38.460 -0.522 0.000 1.291 209 Y HN 0.750 nan 8.280 nan 0.000 0.562 210 S N 0.777 116.538 115.700 0.101 0.000 2.402 210 S HA -0.271 4.199 4.470 -0.000 0.000 0.233 210 S C 1.073 175.703 174.600 0.050 0.000 1.030 210 S CA 1.585 59.823 58.200 0.063 0.000 1.003 210 S CB -0.470 62.763 63.200 0.054 0.000 0.813 210 S HN 0.826 nan 8.310 nan 0.000 0.477 211 N N 0.524 119.238 118.700 0.023 0.000 2.346 211 N HA 0.053 4.793 4.740 -0.000 0.000 0.225 211 N C 0.273 175.876 175.510 0.155 0.000 1.144 211 N CA -0.023 53.053 53.050 0.042 0.000 0.837 211 N CB -0.922 37.573 38.487 0.014 0.000 1.069 211 N HN 0.717 nan 8.380 nan 0.000 0.487 212 H N -1.142 117.910 119.070 -0.030 0.000 3.233 212 H HA 0.280 4.836 4.556 -0.000 0.000 0.263 212 H C 1.080 176.285 175.328 -0.205 0.000 1.168 212 H CA -0.500 55.428 56.048 -0.201 0.000 1.159 212 H CB 0.671 30.356 29.762 -0.128 0.000 1.593 212 H HN 0.008 nan 8.280 nan 0.000 0.580 213 M N 0.786 120.420 119.600 0.056 0.000 2.086 213 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 213 M C 1.223 177.601 176.300 0.130 0.000 1.067 213 M CA 1.445 56.802 55.300 0.094 0.000 1.116 213 M CB -0.504 32.176 32.600 0.134 0.000 1.348 213 M HN 0.281 nan 8.290 nan 0.000 0.407 214 D N -0.014 120.420 120.400 0.058 0.000 2.117 214 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 214 D C 2.139 178.440 176.300 0.002 0.000 0.982 214 D CA 1.087 55.119 54.000 0.054 0.000 0.828 214 D CB -0.267 40.541 40.800 0.014 0.000 0.967 214 D HN 0.373 nan 8.370 nan 0.000 0.464 215 Q N -0.079 119.638 119.800 -0.138 0.000 2.124 215 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 215 Q C 2.195 178.115 176.000 -0.133 0.000 0.977 215 Q CA 1.464 57.125 55.803 -0.236 0.000 0.850 215 Q CB -0.406 27.914 28.738 -0.696 0.000 0.901 215 Q HN 0.177 nan 8.270 nan 0.000 0.429 216 T N -0.124 114.318 114.554 -0.187 0.000 2.708 216 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 216 T C 1.398 176.036 174.700 -0.102 0.000 1.037 216 T CA 1.286 63.355 62.100 -0.052 0.000 1.146 216 T CB -0.259 68.527 68.868 -0.137 0.000 0.865 216 T HN 0.382 nan 8.240 nan 0.000 0.435 217 H N 0.215 119.293 119.070 0.013 0.000 2.428 217 H HA 0.075 4.631 4.556 -0.000 0.000 0.296 217 H C 2.259 177.596 175.328 0.015 0.000 1.062 217 H CA 0.858 56.913 56.048 0.011 0.000 1.350 217 H CB -0.336 29.425 29.762 -0.002 0.000 1.403 217 H HN 0.186 nan 8.280 nan 0.000 0.533 218 L N 1.260 122.550 121.223 0.111 0.000 2.017 218 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 218 L C 2.585 179.489 176.870 0.056 0.000 1.073 218 L CA 1.683 56.566 54.840 0.073 0.000 0.745 218 L CB -0.632 41.464 42.059 0.061 0.000 0.894 218 L HN 0.130 nan 8.230 nan 0.000 0.432 219 Q N -0.760 119.095 119.800 0.091 0.000 2.084 219 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 219 Q C 2.245 178.263 176.000 0.031 0.000 0.978 219 Q CA 1.824 57.679 55.803 0.087 0.000 0.844 219 Q CB -0.218 28.645 28.738 0.210 0.000 0.898 219 Q HN 0.603 nan 8.270 nan 0.000 0.426 220 L N 0.667 121.905 121.223 0.026 0.000 2.353 220 L HA -0.122 4.218 4.340 -0.000 0.000 0.220 220 L C 2.291 179.165 176.870 0.007 0.000 1.133 220 L CA 1.063 55.906 54.840 0.005 0.000 0.798 220 L CB -0.258 41.789 42.059 -0.020 0.000 0.922 220 L HN 0.308 nan 8.230 nan 0.000 0.445 221 S N -0.994 114.709 115.700 0.006 0.000 2.603 221 S HA 0.046 4.516 4.470 -0.000 0.000 0.220 221 S C 0.868 175.436 174.600 -0.054 0.000 0.967 221 S CA -0.287 57.910 58.200 -0.005 0.000 0.920 221 S CB -0.038 63.168 63.200 0.009 0.000 0.773 221 S HN 0.318 nan 8.310 nan 0.000 0.529 222 R N 1.181 121.612 120.500 -0.114 0.000 2.540 222 R HA 0.489 4.829 4.340 -0.000 0.000 0.287 222 R C -0.686 175.532 176.300 -0.137 0.000 0.980 222 R CA -0.692 55.252 56.100 -0.261 0.000 0.966 222 R CB 0.686 30.609 30.300 -0.629 0.000 1.106 222 R HN 0.184 nan 8.270 nan 0.000 0.480 223 E N 2.844 123.012 120.200 -0.053 0.000 2.200 223 E HA 0.224 4.574 4.350 -0.000 0.000 0.283 223 E C -2.228 174.475 176.600 0.172 0.000 1.015 223 E CA -2.156 54.288 56.400 0.073 0.000 0.819 223 E CB 1.252 31.011 29.700 0.098 0.000 1.081 223 E HN 0.266 nan 8.360 nan 0.000 0.397 224 P HA 0.079 nan 4.420 nan 0.000 0.269 224 P C -0.130 177.254 177.300 0.140 0.000 1.209 224 P CA 0.263 63.454 63.100 0.152 0.000 0.776 224 P CB 0.762 32.533 31.700 0.120 0.000 0.876 225 R N 2.652 123.225 120.500 0.121 0.000 2.797 225 R HA 0.515 4.855 4.340 -0.000 0.000 0.251 225 R C -2.150 174.191 176.300 0.068 0.000 1.107 225 R CA -1.948 54.190 56.100 0.063 0.000 1.084 225 R CB -0.376 29.915 30.300 -0.014 0.000 1.205 225 R HN 0.331 nan 8.270 nan 0.000 0.515 226 P HA -0.027 nan 4.420 nan 0.000 0.264 226 P C -0.607 176.748 177.300 0.091 0.000 1.183 226 P CA 0.278 63.417 63.100 0.065 0.000 0.763 226 P CB 0.381 32.110 31.700 0.048 0.000 0.807 227 L N 5.539 126.823 121.223 0.102 0.000 2.485 227 L HA 0.157 4.496 4.340 -0.000 0.000 0.275 227 L C -1.395 175.554 176.870 0.133 0.000 1.207 227 L CA -1.473 53.441 54.840 0.123 0.000 0.855 227 L CB -0.119 42.009 42.059 0.114 0.000 1.114 227 L HN 0.331 nan 8.230 nan 0.000 0.485 228 P HA 0.151 nan 4.420 nan 0.000 0.277 228 P C -1.281 176.084 177.300 0.108 0.000 1.276 228 P CA -0.475 62.709 63.100 0.140 0.000 0.788 228 P CB 0.800 32.586 31.700 0.142 0.000 1.114 229 K N 0.402 120.828 120.400 0.043 0.000 2.270 229 K HA 0.461 4.781 4.320 -0.000 0.000 0.255 229 K C -0.550 175.988 176.600 -0.104 0.000 0.936 229 K CA -0.981 55.316 56.287 0.017 0.000 0.809 229 K CB 1.448 33.958 32.500 0.017 0.000 1.131 229 K HN 0.361 nan 8.250 nan 0.000 0.427 230 L N 3.926 125.046 121.223 -0.171 0.000 2.275 230 L HA 0.436 4.776 4.340 -0.000 0.000 0.288 230 L C -0.931 175.796 176.870 -0.239 0.000 1.046 230 L CA -0.319 54.285 54.840 -0.392 0.000 0.805 230 L CB 0.548 42.143 42.059 -0.773 0.000 1.193 230 L HN 0.412 nan 8.230 nan 0.000 0.426 231 I N 6.996 127.447 120.570 -0.197 0.000 2.382 231 I HA 0.346 4.516 4.170 -0.000 0.000 0.286 231 I C -0.183 175.863 176.117 -0.118 0.000 1.002 231 I CA -0.401 60.828 61.300 -0.118 0.000 1.135 231 I CB 1.453 39.396 38.000 -0.095 0.000 1.288 231 I HN 0.551 nan 8.210 nan 0.000 0.448 232 I N 6.563 127.084 120.570 -0.082 0.000 2.321 232 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 232 I C 1.104 177.155 176.117 -0.110 0.000 0.998 232 I CA -0.388 60.844 61.300 -0.114 0.000 1.227 232 I CB 1.194 39.183 38.000 -0.019 0.000 1.368 232 I HN 0.506 nan 8.210 nan 0.000 0.466 233 K N 5.400 125.701 120.400 -0.165 0.000 2.444 233 K HA 0.185 4.505 4.320 -0.000 0.000 0.193 233 K C 0.548 177.074 176.600 -0.124 0.000 1.024 233 K CA 0.186 56.395 56.287 -0.129 0.000 1.077 233 K CB 0.411 32.830 32.500 -0.135 0.000 0.833 233 K HN 0.476 nan 8.250 nan 0.000 0.517 234 R N 0.951 121.362 120.500 -0.148 0.000 2.680 234 R HA 0.204 4.544 4.340 -0.000 0.000 0.269 234 R C -1.777 174.419 176.300 -0.172 0.000 1.026 234 R CA -0.716 55.290 56.100 -0.157 0.000 0.889 234 R CB 1.532 31.714 30.300 -0.197 0.000 1.241 234 R HN -0.170 nan 8.270 nan 0.000 0.463 235 K N 4.006 124.308 120.400 -0.162 0.000 2.478 235 K HA 0.384 4.704 4.320 -0.000 0.000 0.236 235 K C -2.395 174.061 176.600 -0.241 0.000 1.021 235 K CA -1.813 54.376 56.287 -0.163 0.000 1.010 235 K CB 1.288 33.744 32.500 -0.074 0.000 1.331 235 K HN 0.334 nan 8.250 nan 0.000 0.470 236 P HA 0.015 nan 4.420 nan 0.000 0.271 236 P C 0.229 177.402 177.300 -0.212 0.000 1.233 236 P CA -0.145 62.725 63.100 -0.382 0.000 0.789 236 P CB 0.752 32.057 31.700 -0.658 0.000 0.951 237 E N -0.176 119.945 120.200 -0.130 0.000 2.204 237 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 237 E C 0.439 177.013 176.600 -0.042 0.000 0.990 237 E CA 0.880 57.241 56.400 -0.065 0.000 0.821 237 E CB -0.046 29.635 29.700 -0.031 0.000 0.750 237 E HN 0.497 nan 8.360 nan 0.000 0.477 238 S N -2.004 113.665 115.700 -0.051 0.000 2.625 238 S HA 0.234 4.704 4.470 -0.000 0.000 0.271 238 S C 0.475 175.039 174.600 -0.060 0.000 1.161 238 S CA -0.695 57.487 58.200 -0.030 0.000 0.820 238 S CB 0.443 63.692 63.200 0.080 0.000 1.137 238 S HN -0.030 nan 8.310 nan 0.000 0.470 239 I N 0.321 120.774 120.570 -0.194 0.000 2.850 239 I HA 0.172 4.342 4.170 -0.000 0.000 0.266 239 I C 0.448 176.474 176.117 -0.150 0.000 1.257 239 I CA 1.053 62.260 61.300 -0.155 0.000 1.465 239 I CB -0.531 37.193 38.000 -0.459 0.000 1.091 239 I HN 0.644 nan 8.210 nan 0.000 0.467 240 F N -0.352 119.720 119.950 0.202 0.000 2.693 240 F HA 0.210 4.737 4.527 -0.000 0.000 0.303 240 F C 1.306 177.195 175.800 0.148 0.000 1.097 240 F CA -0.116 57.990 58.000 0.177 0.000 1.330 240 F CB -0.328 38.742 39.000 0.117 0.000 1.067 240 F HN 0.068 nan 8.300 nan 0.000 0.565 241 D N -1.329 119.196 120.400 0.208 0.000 2.440 241 D HA 0.032 4.672 4.640 -0.000 0.000 0.216 241 D C -0.011 176.295 176.300 0.011 0.000 1.150 241 D CA 0.072 54.126 54.000 0.091 0.000 0.832 241 D CB 0.070 40.871 40.800 0.002 0.000 0.992 241 D HN 0.129 nan 8.370 nan 0.000 0.502 242 Y N 1.221 121.574 120.300 0.088 0.000 2.379 242 Y HA 0.209 4.759 4.550 -0.000 0.000 0.337 242 Y C 1.301 177.272 175.900 0.117 0.000 1.238 242 Y CA 0.272 58.408 58.100 0.060 0.000 1.405 242 Y CB 0.830 39.377 38.460 0.146 0.000 1.310 242 Y HN -0.409 nan 8.280 nan 0.000 0.569 243 R N 1.293 121.914 120.500 0.202 0.000 2.807 243 R HA 0.196 4.536 4.340 -0.000 0.000 0.276 243 R C 0.433 176.896 176.300 0.271 0.000 0.979 243 R CA -0.857 55.381 56.100 0.230 0.000 0.928 243 R CB 1.065 31.444 30.300 0.132 0.000 1.191 243 R HN 0.710 nan 8.270 nan 0.000 0.471 244 F N 2.067 122.124 119.950 0.179 0.000 2.115 244 F HA -0.243 4.284 4.527 -0.000 0.000 0.300 244 F C 1.408 177.283 175.800 0.125 0.000 1.092 244 F CA 2.033 60.108 58.000 0.125 0.000 1.245 244 F CB 0.272 39.261 39.000 -0.019 0.000 0.995 244 F HN 0.596 nan 8.300 nan 0.000 0.481 245 E N 0.137 120.387 120.200 0.084 0.000 2.409 245 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 245 E C 1.546 178.032 176.600 -0.190 0.000 1.024 245 E CA 0.995 57.361 56.400 -0.056 0.000 0.861 245 E CB -0.534 29.198 29.700 0.052 0.000 0.788 245 E HN 0.471 nan 8.360 nan 0.000 0.521 246 D N -0.567 119.653 120.400 -0.300 0.000 2.347 246 D HA -0.037 4.603 4.640 -0.000 0.000 0.215 246 D C -0.306 175.589 176.300 -0.674 0.000 0.976 246 D CA 0.514 54.219 54.000 -0.492 0.000 0.884 246 D CB 0.098 40.535 40.800 -0.605 0.000 0.915 246 D HN 0.145 nan 8.370 nan 0.000 0.526 247 F N 0.534 120.328 119.950 -0.261 0.000 2.443 247 F HA 0.474 5.000 4.527 -0.000 0.000 0.335 247 F C 0.467 176.037 175.800 -0.383 0.000 1.104 247 F CA -0.967 56.826 58.000 -0.344 0.000 1.013 247 F CB 1.665 40.397 39.000 -0.446 0.000 1.136 247 F HN -0.415 nan 8.300 nan 0.000 0.470 248 E N 2.390 122.495 120.200 -0.158 0.000 2.278 248 E HA 0.501 4.851 4.350 -0.000 0.000 0.272 248 E C -1.786 174.681 176.600 -0.221 0.000 0.890 248 E CA -0.626 55.661 56.400 -0.187 0.000 0.770 248 E CB 1.875 31.490 29.700 -0.142 0.000 1.212 248 E HN 0.494 nan 8.360 nan 0.000 0.415 249 I N 3.364 123.793 120.570 -0.235 0.000 2.336 249 I HA 0.348 4.518 4.170 -0.000 0.000 0.292 249 I C -0.715 175.329 176.117 -0.122 0.000 0.991 249 I CA -0.212 60.937 61.300 -0.251 0.000 1.227 249 I CB 0.809 38.605 38.000 -0.339 0.000 1.366 249 I HN 0.370 nan 8.210 nan 0.000 0.466 250 E N 5.070 125.220 120.200 -0.083 0.000 2.207 250 E HA 0.476 4.825 4.350 -0.000 0.000 0.270 250 E C 0.431 177.046 176.600 0.025 0.000 0.927 250 E CA -0.095 56.291 56.400 -0.024 0.000 0.799 250 E CB 1.580 31.263 29.700 -0.029 0.000 1.172 250 E HN 0.861 nan 8.360 nan 0.000 0.404 251 G N 2.332 111.156 108.800 0.039 0.000 2.249 251 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.273 251 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.273 251 G C -0.342 174.626 174.900 0.114 0.000 1.036 251 G CA 0.507 45.640 45.100 0.055 0.000 0.824 251 G HN 0.442 nan 8.290 nan 0.000 0.504 252 Y N 1.082 121.363 120.300 -0.032 0.000 2.504 252 Y HA 0.518 5.068 4.550 -0.000 0.000 0.351 252 Y C 0.052 175.930 175.900 -0.036 0.000 0.988 252 Y CA -1.613 56.470 58.100 -0.030 0.000 1.239 252 Y CB 1.166 39.602 38.460 -0.040 0.000 1.128 252 Y HN 0.146 nan 8.280 nan 0.000 0.525 253 D N 8.934 129.170 120.400 -0.273 0.000 2.502 253 D HA 0.295 4.935 4.640 -0.000 0.000 0.301 253 D C -2.904 173.133 176.300 -0.438 0.000 1.202 253 D CA -1.995 51.813 54.000 -0.319 0.000 0.878 253 D CB 0.696 41.396 40.800 -0.168 0.000 1.062 253 D HN 0.268 nan 8.370 nan 0.000 0.499 254 P HA 0.141 nan 4.420 nan 0.000 0.276 254 P C -0.014 177.107 177.300 -0.298 0.000 1.252 254 P CA -0.338 62.469 63.100 -0.489 0.000 0.802 254 P CB 1.151 32.452 31.700 -0.664 0.000 1.035 255 H N -0.052 118.947 119.070 -0.118 0.000 2.597 255 H HA 0.208 4.764 4.556 -0.000 0.000 0.370 255 H C -1.753 173.547 175.328 -0.046 0.000 1.281 255 H CA -0.991 55.023 56.048 -0.056 0.000 1.422 255 H CB -0.524 29.230 29.762 -0.013 0.000 1.524 255 H HN 0.286 nan 8.280 nan 0.000 0.607 256 P HA -0.032 nan 4.420 nan 0.000 0.267 256 P C 0.196 177.546 177.300 0.083 0.000 1.200 256 P CA 0.091 63.233 63.100 0.069 0.000 0.772 256 P CB 0.305 32.046 31.700 0.069 0.000 0.855 257 G N 2.000 110.843 108.800 0.072 0.000 2.614 257 G HA2 0.373 4.333 3.960 -0.000 0.000 0.239 257 G HA3 0.373 4.333 3.960 -0.000 0.000 0.239 257 G C -0.586 174.377 174.900 0.105 0.000 1.240 257 G CA -0.377 44.777 45.100 0.089 0.000 0.842 257 G HN 0.431 nan 8.290 nan 0.000 0.584 258 I N 1.023 121.679 120.570 0.142 0.000 2.439 258 I HA 0.236 4.406 4.170 -0.000 0.000 0.285 258 I C 0.025 176.270 176.117 0.214 0.000 1.021 258 I CA -0.643 60.769 61.300 0.188 0.000 1.091 258 I CB 2.003 40.185 38.000 0.303 0.000 1.242 258 I HN 0.337 nan 8.210 nan 0.000 0.439 259 K N 4.788 125.266 120.400 0.129 0.000 2.185 259 K HA 0.801 5.121 4.320 -0.000 0.000 0.271 259 K C -0.376 176.268 176.600 0.072 0.000 1.013 259 K CA -0.410 55.938 56.287 0.102 0.000 0.943 259 K CB 1.664 34.197 32.500 0.055 0.000 0.998 259 K HN 0.702 nan 8.250 nan 0.000 0.468 260 A N 2.917 125.775 122.820 0.065 0.000 2.589 260 A HA 0.459 4.779 4.320 -0.000 0.000 0.296 260 A C -2.722 174.881 177.584 0.033 0.000 1.062 260 A CA -1.339 50.680 52.037 -0.029 0.000 0.686 260 A CB 1.123 19.959 19.000 -0.273 0.000 1.282 260 A HN 0.555 nan 8.150 nan 0.000 0.404 261 P HA 0.324 nan 4.420 nan 0.000 0.281 261 P C -0.308 177.090 177.300 0.163 0.000 1.252 261 P CA -0.037 63.116 63.100 0.088 0.000 0.778 261 P CB 1.454 33.184 31.700 0.050 0.000 0.895 262 V N 3.226 123.179 119.914 0.064 0.000 2.583 262 V HA 0.443 4.563 4.120 -0.000 0.000 0.287 262 V C 0.208 176.275 176.094 -0.045 0.000 1.051 262 V CA -0.483 61.853 62.300 0.061 0.000 1.010 262 V CB 0.777 32.640 31.823 0.067 0.000 0.988 262 V HN 0.797 nan 8.190 nan 0.000 0.478 263 A N 7.734 130.453 122.820 -0.168 0.000 2.362 263 A HA 0.609 4.929 4.320 -0.000 0.000 0.276 263 A C -0.039 177.594 177.584 0.082 0.000 1.153 263 A CA -0.405 51.482 52.037 -0.250 0.000 0.813 263 A CB -0.010 18.509 19.000 -0.800 0.000 1.081 263 A HN 0.816 nan 8.150 nan 0.000 0.507 264 I N 0.000 120.617 120.570 0.079 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 61.423 61.300 0.205 0.000 1.566 264 I CB 0.000 37.965 38.000 -0.059 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494