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 2g8m_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 TGGDTHLWSN 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 0.000 176.650 176.600 0.083 0.000 0.988 2 K CA 0.000 56.341 56.287 0.090 0.000 0.838 2 K CB 0.000 32.533 32.500 0.056 0.000 1.064 3 Q N 0.070 119.923 119.800 0.088 0.000 2.119 3 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 3 Q C 1.629 177.696 176.000 0.111 0.000 0.972 3 Q CA 2.065 57.890 55.803 0.036 0.000 0.847 3 Q CB -0.296 28.345 28.738 -0.162 0.000 0.903 3 Q HN 0.452 nan 8.270 nan 0.000 0.433 4 Y N 0.445 120.789 120.300 0.074 0.000 2.220 4 Y HA -0.108 4.442 4.550 -0.000 0.000 0.291 4 Y C 1.584 177.469 175.900 -0.025 0.000 1.129 4 Y CA 1.179 59.289 58.100 0.017 0.000 1.161 4 Y CB 0.082 38.555 38.460 0.021 0.000 0.997 4 Y HN 0.015 nan 8.280 nan 0.000 0.522 5 L N -0.004 121.227 121.223 0.013 0.000 2.141 5 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 5 L C 2.242 179.048 176.870 -0.107 0.000 1.094 5 L CA 1.460 56.255 54.840 -0.074 0.000 0.763 5 L CB -0.535 41.544 42.059 0.033 0.000 0.908 5 L HN 0.309 nan 8.230 nan 0.000 0.437 6 E N 0.114 120.281 120.200 -0.056 0.000 2.110 6 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 6 E C 2.087 178.625 176.600 -0.103 0.000 0.988 6 E CA 1.040 57.412 56.400 -0.047 0.000 0.804 6 E CB -0.105 29.596 29.700 0.002 0.000 0.745 6 E HN 0.246 nan 8.360 nan 0.000 0.458 7 L N 0.718 121.832 121.223 -0.181 0.000 2.017 7 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 7 L C 2.156 178.828 176.870 -0.330 0.000 1.073 7 L CA 1.717 56.346 54.840 -0.353 0.000 0.745 7 L CB -0.384 41.393 42.059 -0.470 0.000 0.894 7 L HN 0.136 nan 8.230 nan 0.000 0.432 8 M N -1.090 118.288 119.600 -0.370 0.000 2.082 8 M HA -0.290 4.190 4.480 -0.000 0.000 0.258 8 M C 2.372 178.556 176.300 -0.193 0.000 1.069 8 M CA 2.231 57.351 55.300 -0.301 0.000 1.102 8 M CB -0.445 31.964 32.600 -0.318 0.000 1.336 8 M HN 0.348 nan 8.290 nan 0.000 0.404 9 Q N 0.600 120.308 119.800 -0.153 0.000 2.167 9 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 9 Q C 1.810 177.770 176.000 -0.067 0.000 0.970 9 Q CA 1.661 57.410 55.803 -0.090 0.000 0.855 9 Q CB -0.165 28.540 28.738 -0.054 0.000 0.911 9 Q HN 0.375 nan 8.270 nan 0.000 0.438 10 K N -0.941 119.408 120.400 -0.084 0.000 2.057 10 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 10 K C 1.772 178.338 176.600 -0.057 0.000 1.050 10 K CA 1.367 57.620 56.287 -0.057 0.000 0.935 10 K CB -0.008 32.456 32.500 -0.061 0.000 0.715 10 K HN 0.136 nan 8.250 nan 0.000 0.439 11 V N 1.972 121.829 119.914 -0.094 0.000 2.287 11 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 11 V C 2.357 178.433 176.094 -0.031 0.000 1.053 11 V CA 1.661 63.923 62.300 -0.062 0.000 1.027 11 V CB -0.411 31.363 31.823 -0.082 0.000 0.646 11 V HN 0.314 nan 8.190 nan 0.000 0.447 12 L N -0.189 121.011 121.223 -0.038 0.000 2.046 12 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 12 L C 2.314 179.196 176.870 0.020 0.000 1.077 12 L CA 1.623 56.464 54.840 0.001 0.000 0.747 12 L CB -0.692 41.367 42.059 0.001 0.000 0.896 12 L HN 0.332 nan 8.230 nan 0.000 0.432 13 D N -0.371 120.034 120.400 0.009 0.000 2.194 13 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 13 D C 1.776 178.085 176.300 0.015 0.000 0.964 13 D CA 1.114 55.123 54.000 0.016 0.000 0.846 13 D CB 0.155 40.962 40.800 0.011 0.000 0.962 13 D HN 0.427 nan 8.370 nan 0.000 0.490 14 E N -0.272 119.935 120.200 0.011 0.000 2.539 14 E HA 0.227 4.577 4.350 -0.000 0.000 0.215 14 E C 0.998 177.610 176.600 0.019 0.000 0.965 14 E CA -0.233 56.177 56.400 0.017 0.000 1.019 14 E CB 1.190 30.903 29.700 0.022 0.000 1.059 14 E HN 0.012 nan 8.360 nan 0.000 0.496 15 G N 0.943 109.752 108.800 0.014 0.000 2.606 15 G HA2 0.233 4.193 3.960 -0.000 0.000 0.252 15 G HA3 0.233 4.193 3.960 -0.000 0.000 0.252 15 G C -0.193 174.714 174.900 0.011 0.000 1.206 15 G CA -0.030 45.079 45.100 0.016 0.000 0.861 15 G HN -0.110 nan 8.290 nan 0.000 0.561 16 T N 1.141 115.699 114.554 0.007 0.000 2.855 16 T HA 0.325 4.675 4.350 -0.000 0.000 0.281 16 T C 0.128 174.818 174.700 -0.017 0.000 1.007 16 T CA -0.339 61.759 62.100 -0.003 0.000 1.009 16 T CB 1.547 70.412 68.868 -0.006 0.000 0.983 16 T HN 0.506 nan 8.240 nan 0.000 0.455 17 Q N 2.065 121.855 119.800 -0.017 0.000 2.311 17 Q HA 0.284 4.624 4.340 -0.000 0.000 0.272 17 Q C -0.427 175.549 176.000 -0.040 0.000 1.012 17 Q CA 0.474 56.261 55.803 -0.027 0.000 0.891 17 Q CB 0.690 29.419 28.738 -0.015 0.000 1.201 17 Q HN 0.374 nan 8.270 nan 0.000 0.391 18 K N 1.855 122.216 120.400 -0.064 0.000 2.469 18 K HA 0.339 4.659 4.320 -0.000 0.000 0.254 18 K C -0.905 175.653 176.600 -0.071 0.000 0.939 18 K CA -0.817 55.426 56.287 -0.073 0.000 0.812 18 K CB 1.494 33.934 32.500 -0.100 0.000 1.301 18 K HN 0.491 nan 8.250 nan 0.000 0.433 19 N N 1.927 120.601 118.700 -0.044 0.000 2.381 19 N HA 0.154 4.894 4.740 -0.000 0.000 0.254 19 N C -0.897 174.593 175.510 -0.034 0.000 1.264 19 N CA 0.127 53.165 53.050 -0.021 0.000 0.942 19 N CB 0.601 39.088 38.487 -0.001 0.000 1.190 19 N HN 0.708 nan 8.380 nan 0.000 0.495 20 D N -2.173 118.234 120.400 0.012 0.000 2.643 20 D HA 0.092 4.732 4.640 -0.000 0.000 0.283 20 D C 0.451 176.807 176.300 0.094 0.000 1.242 20 D CA -0.566 53.451 54.000 0.029 0.000 0.863 20 D CB 1.406 42.203 40.800 -0.006 0.000 1.382 20 D HN 0.493 nan 8.370 nan 0.000 0.444 21 R N -0.466 120.104 120.500 0.117 0.000 2.152 21 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 21 R C 1.419 177.804 176.300 0.142 0.000 1.117 21 R CA 2.301 58.475 56.100 0.124 0.000 0.981 21 R CB -0.818 29.563 30.300 0.135 0.000 0.870 21 R HN 0.559 nan 8.270 nan 0.000 0.451 22 T N -3.709 110.962 114.554 0.196 0.000 3.067 22 T HA 0.196 4.546 4.350 -0.000 0.000 0.261 22 T C 1.445 176.220 174.700 0.124 0.000 1.110 22 T CA 0.613 62.810 62.100 0.162 0.000 1.113 22 T CB 0.189 69.155 68.868 0.163 0.000 0.917 22 T HN 0.502 nan 8.240 nan 0.000 0.499 23 G N 0.374 109.256 108.800 0.137 0.000 2.159 23 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.256 23 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.256 23 G C 0.827 175.797 174.900 0.116 0.000 0.977 23 G CA 0.686 45.846 45.100 0.101 0.000 0.652 23 G HN 0.577 nan 8.290 nan 0.000 0.531 24 T N -0.149 114.523 114.554 0.197 0.000 2.939 24 T HA 0.459 4.809 4.350 -0.000 0.000 0.254 24 T C 1.572 176.403 174.700 0.219 0.000 1.041 24 T CA 1.586 63.815 62.100 0.214 0.000 1.142 24 T CB 0.090 69.118 68.868 0.266 0.000 0.874 24 T HN 2.188 nan 8.240 nan 0.000 0.452 25 G N 1.671 110.604 108.800 0.221 0.000 2.785 25 G HA2 0.136 4.096 3.960 -0.000 0.000 0.686 25 G HA3 0.136 4.096 3.960 -0.000 0.000 0.686 25 G C -0.248 174.632 174.900 -0.033 0.000 1.155 25 G CA -0.555 44.580 45.100 0.059 0.000 0.760 25 G HN 0.753 nan 8.290 nan 0.000 0.624 26 T N -1.347 113.083 114.554 -0.207 0.000 2.901 26 T HA 0.785 5.135 4.350 -0.000 0.000 0.293 26 T C -0.686 173.922 174.700 -0.153 0.000 1.084 26 T CA -0.831 61.076 62.100 -0.322 0.000 1.008 26 T CB 2.272 70.729 68.868 -0.684 0.000 1.170 26 T HN 1.756 nan 8.240 nan 0.000 0.509 27 L N 2.602 123.765 121.223 -0.101 0.000 2.305 27 L HA 0.734 5.074 4.340 -0.000 0.000 0.284 27 L C -0.305 176.554 176.870 -0.018 0.000 1.013 27 L CA 0.026 54.842 54.840 -0.040 0.000 0.819 27 L CB 1.466 43.522 42.059 -0.006 0.000 1.227 27 L HN 1.069 nan 8.230 nan 0.000 0.417 28 S N 5.439 121.136 115.700 -0.007 0.000 2.548 28 S HA 0.835 5.305 4.470 -0.000 0.000 0.286 28 S C -0.375 174.258 174.600 0.056 0.000 1.098 28 S CA -0.832 57.392 58.200 0.040 0.000 0.930 28 S CB 1.464 64.682 63.200 0.030 0.000 1.070 28 S HN 0.706 nan 8.310 nan 0.000 0.480 29 I N -0.932 119.689 120.570 0.085 0.000 2.982 29 I HA 0.807 4.977 4.170 -0.000 0.000 0.312 29 I C -1.325 174.921 176.117 0.215 0.000 1.041 29 I CA -1.440 59.929 61.300 0.115 0.000 1.053 29 I CB 1.810 39.853 38.000 0.072 0.000 1.248 29 I HN 0.724 nan 8.210 nan 0.000 0.471 30 F N 2.157 122.126 119.950 0.031 0.000 2.499 30 F HA 0.697 5.224 4.527 -0.000 0.000 0.333 30 F C 0.163 175.984 175.800 0.034 0.000 1.138 30 F CA 0.031 58.048 58.000 0.030 0.000 0.945 30 F CB 1.332 40.343 39.000 0.020 0.000 1.181 30 F HN 0.996 nan 8.300 nan 0.000 0.435 31 G N 3.993 112.528 108.800 -0.441 0.000 3.409 31 G HA2 0.072 4.032 3.960 -0.000 0.000 0.686 31 G HA3 0.072 4.032 3.960 -0.000 0.000 0.686 31 G C -1.878 172.983 174.900 -0.065 0.000 1.017 31 G CA -0.433 44.443 45.100 -0.374 0.000 0.854 31 G HN 1.256 nan 8.290 nan 0.000 0.508 32 H N 0.679 119.640 119.070 -0.182 0.000 3.042 32 H HA 0.781 5.337 4.556 -0.000 0.000 0.346 32 H C -0.771 174.513 175.328 -0.073 0.000 1.294 32 H CA -0.310 55.709 56.048 -0.048 0.000 1.141 32 H CB 2.054 31.883 29.762 0.113 0.000 1.872 32 H HN 0.790 nan 8.280 nan 0.000 0.541 33 Q N 3.873 123.365 119.800 -0.514 0.000 2.309 33 Q HA 0.565 4.905 4.340 -0.000 0.000 0.273 33 Q C -1.625 174.177 176.000 -0.329 0.000 1.040 33 Q CA -0.917 54.712 55.803 -0.290 0.000 0.834 33 Q CB 1.936 30.520 28.738 -0.257 0.000 1.345 33 Q HN 0.737 nan 8.270 nan 0.000 0.414 34 M N 0.879 120.431 119.600 -0.080 0.000 2.622 34 M HA 0.692 5.172 4.480 -0.000 0.000 0.276 34 M C -1.655 174.497 176.300 -0.247 0.000 1.265 34 M CA -1.014 54.185 55.300 -0.167 0.000 0.850 34 M CB 2.665 35.212 32.600 -0.088 0.000 1.720 34 M HN 0.464 nan 8.290 nan 0.000 0.465 35 R N 0.706 120.946 120.500 -0.435 0.000 2.686 35 R HA 0.730 5.070 4.340 -0.000 0.000 0.283 35 R C -2.060 173.893 176.300 -0.578 0.000 0.978 35 R CA -0.475 55.411 56.100 -0.355 0.000 0.897 35 R CB 2.450 32.629 30.300 -0.201 0.000 1.192 35 R HN 0.634 nan 8.270 nan 0.000 0.457 36 F N 0.986 120.954 119.950 0.031 0.000 2.445 36 F HA 0.296 4.823 4.527 -0.000 0.000 0.348 36 F C 0.376 176.219 175.800 0.071 0.000 1.125 36 F CA -0.761 57.278 58.000 0.065 0.000 0.983 36 F CB 1.555 40.622 39.000 0.110 0.000 1.198 36 F HN 0.439 nan 8.300 nan 0.000 0.436 37 N N 4.321 123.119 118.700 0.163 0.000 2.405 37 N HA 0.171 4.911 4.740 -0.000 0.000 0.260 37 N C 0.846 176.448 175.510 0.153 0.000 1.152 37 N CA -0.244 52.884 53.050 0.129 0.000 0.948 37 N CB 0.693 39.226 38.487 0.077 0.000 1.111 37 N HN 0.749 nan 8.380 nan 0.000 0.485 38 L N 2.741 124.055 121.223 0.151 0.000 2.456 38 L HA -0.131 4.209 4.340 -0.000 0.000 0.224 38 L C 2.051 179.014 176.870 0.154 0.000 1.148 38 L CA 0.776 55.710 54.840 0.157 0.000 0.825 38 L CB -0.262 41.865 42.059 0.113 0.000 0.937 38 L HN 0.708 nan 8.230 nan 0.000 0.450 39 Q N -0.311 119.556 119.800 0.111 0.000 2.435 39 Q HA -0.134 4.206 4.340 -0.000 0.000 0.207 39 Q C 1.119 177.182 176.000 0.104 0.000 0.956 39 Q CA 0.656 56.521 55.803 0.104 0.000 0.917 39 Q CB 0.111 28.893 28.738 0.074 0.000 0.997 39 Q HN 0.464 nan 8.270 nan 0.000 0.497 40 D N -0.113 120.351 120.400 0.107 0.000 2.317 40 D HA 0.062 4.702 4.640 -0.000 0.000 0.211 40 D C 0.760 177.126 176.300 0.110 0.000 0.966 40 D CA 0.996 55.054 54.000 0.098 0.000 0.876 40 D CB 0.502 41.360 40.800 0.095 0.000 0.927 40 D HN 0.298 nan 8.370 nan 0.000 0.519 41 G N -0.342 108.540 108.800 0.137 0.000 2.347 41 G HA2 0.034 3.994 3.960 -0.000 0.000 0.321 41 G HA3 0.034 3.994 3.960 -0.000 0.000 0.321 41 G C -1.615 173.385 174.900 0.167 0.000 1.412 41 G CA -1.099 44.091 45.100 0.150 0.000 0.990 41 G HN 0.041 nan 8.290 nan 0.000 0.637 42 F N 3.114 123.074 119.950 0.015 0.000 2.445 42 F HA 0.578 5.105 4.527 -0.000 0.000 0.359 42 F C -1.390 174.359 175.800 -0.085 0.000 1.101 42 F CA -2.076 55.895 58.000 -0.048 0.000 1.177 42 F CB 1.702 40.607 39.000 -0.157 0.000 1.110 42 F HN 0.188 nan 8.300 nan 0.000 0.522 43 P HA 0.064 nan 4.420 nan 0.000 0.230 43 P C -0.911 176.027 177.300 -0.604 0.000 1.791 43 P CA -0.012 62.761 63.100 -0.544 0.000 1.020 43 P CB 0.278 31.582 31.700 -0.659 0.000 1.977 44 L N 3.260 124.277 121.223 -0.343 0.000 2.265 44 L HA 0.233 4.573 4.340 -0.000 0.000 0.289 44 L C -0.003 176.794 176.870 -0.122 0.000 1.033 44 L CA -0.723 53.960 54.840 -0.261 0.000 0.814 44 L CB 1.513 43.422 42.059 -0.251 0.000 1.203 44 L HN -0.118 nan 8.230 nan 0.000 0.423 45 V N 4.594 124.392 119.914 -0.192 0.000 2.625 45 V HA -0.048 4.072 4.120 -0.000 0.000 0.305 45 V C 1.529 177.683 176.094 0.100 0.000 1.055 45 V CA 1.332 63.547 62.300 -0.141 0.000 1.209 45 V CB 0.584 32.178 31.823 -0.382 0.000 0.877 45 V HN 1.020 nan 8.190 nan 0.000 0.489 46 T N -0.675 113.951 114.554 0.120 0.000 3.001 46 T HA -0.046 4.304 4.350 -0.000 0.000 0.251 46 T C 1.388 176.182 174.700 0.158 0.000 1.040 46 T CA 0.498 62.685 62.100 0.145 0.000 0.985 46 T CB -0.042 68.902 68.868 0.127 0.000 1.011 46 T HN 0.768 nan 8.240 nan 0.000 0.509 47 T N 0.299 114.935 114.554 0.135 0.000 3.148 47 T HA 0.229 4.579 4.350 -0.000 0.000 0.253 47 T C 0.421 175.172 174.700 0.084 0.000 1.134 47 T CA -0.245 61.924 62.100 0.115 0.000 1.051 47 T CB -0.511 68.381 68.868 0.041 0.000 0.959 47 T HN 0.793 nan 8.240 nan 0.000 0.525 48 K N -0.025 120.421 120.400 0.077 0.000 2.556 48 K HA 0.476 4.796 4.320 -0.000 0.000 0.274 48 K C -1.183 175.458 176.600 0.069 0.000 0.966 48 K CA -1.241 55.091 56.287 0.075 0.000 0.865 48 K CB 1.731 34.259 32.500 0.048 0.000 1.444 48 K HN -0.043 nan 8.250 nan 0.000 0.433 49 R N 1.715 122.256 120.500 0.067 0.000 2.370 49 R HA 0.201 4.541 4.340 -0.000 0.000 0.309 49 R C -1.078 175.311 176.300 0.148 0.000 1.059 49 R CA -0.205 55.955 56.100 0.099 0.000 0.981 49 R CB 0.193 30.533 30.300 0.067 0.000 0.972 49 R HN 0.665 nan 8.270 nan 0.000 0.437 50 C N 3.371 122.800 119.300 0.216 0.000 2.391 50 C HA 0.254 4.714 4.460 -0.000 0.000 0.339 50 C C 0.293 175.336 174.990 0.089 0.000 1.205 50 C CA -0.666 58.413 59.018 0.101 0.000 1.937 50 C CB 1.150 28.860 27.740 -0.051 0.000 2.341 50 C HN 0.778 nan 8.230 nan 0.000 0.516 51 H N 2.676 121.712 119.070 -0.055 0.000 2.982 51 H HA 0.085 4.641 4.556 -0.000 0.000 0.261 51 H C 0.860 176.066 175.328 -0.203 0.000 1.603 51 H CA -0.214 55.808 56.048 -0.045 0.000 1.398 51 H CB 0.424 30.241 29.762 0.092 0.000 1.693 51 H HN 0.658 nan 8.280 nan 0.000 0.535 52 L N 4.206 125.233 121.223 -0.326 0.000 2.127 52 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 52 L C 2.538 179.232 176.870 -0.293 0.000 1.089 52 L CA 1.427 56.045 54.840 -0.371 0.000 0.757 52 L CB -0.425 41.408 42.059 -0.376 0.000 0.899 52 L HN 0.478 nan 8.230 nan 0.000 0.434 53 R N -1.267 119.045 120.500 -0.314 0.000 2.096 53 R HA -0.171 4.169 4.340 -0.000 0.000 0.240 53 R C 2.307 178.634 176.300 0.045 0.000 1.139 53 R CA 1.831 57.899 56.100 -0.053 0.000 0.952 53 R CB -0.295 29.849 30.300 -0.260 0.000 0.854 53 R HN 0.396 nan 8.270 nan 0.000 0.436 54 S N 0.443 116.150 115.700 0.011 0.000 2.382 54 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 54 S C 1.874 176.549 174.600 0.126 0.000 1.027 54 S CA 1.086 59.426 58.200 0.233 0.000 0.991 54 S CB -0.137 63.372 63.200 0.515 0.000 0.823 54 S HN 0.254 nan 8.310 nan 0.000 0.469 55 I N 1.209 121.714 120.570 -0.108 0.000 2.179 55 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 55 I C 2.022 178.058 176.117 -0.135 0.000 1.088 55 I CA 1.229 62.416 61.300 -0.188 0.000 1.357 55 I CB -0.386 37.359 38.000 -0.424 0.000 1.051 55 I HN 0.248 nan 8.210 nan 0.000 0.409 56 I N -0.195 120.277 120.570 -0.165 0.000 2.202 56 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 56 I C 2.640 178.736 176.117 -0.036 0.000 1.091 56 I CA 1.283 62.455 61.300 -0.214 0.000 1.368 56 I CB -0.673 37.146 38.000 -0.300 0.000 1.058 56 I HN 0.294 nan 8.210 nan 0.000 0.410 57 H N 0.381 119.544 119.070 0.155 0.000 2.387 57 H HA -0.179 4.377 4.556 -0.000 0.000 0.299 57 H C 2.090 177.531 175.328 0.189 0.000 1.090 57 H CA 1.509 57.690 56.048 0.222 0.000 1.332 57 H CB -0.160 29.659 29.762 0.095 0.000 1.386 57 H HN 0.449 nan 8.280 nan 0.000 0.516 58 E N 0.535 120.826 120.200 0.152 0.000 2.077 58 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 58 E C 2.214 178.660 176.600 -0.257 0.000 0.989 58 E CA 0.681 57.062 56.400 -0.032 0.000 0.800 58 E CB 0.003 29.676 29.700 -0.045 0.000 0.746 58 E HN 0.172 nan 8.360 nan 0.000 0.452 59 L N 0.942 122.086 121.223 -0.132 0.000 2.056 59 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 59 L C 2.190 179.141 176.870 0.135 0.000 1.078 59 L CA 1.396 56.226 54.840 -0.017 0.000 0.749 59 L CB -0.376 41.671 42.059 -0.019 0.000 0.901 59 L HN 0.197 nan 8.230 nan 0.000 0.433 60 L N -2.048 119.272 121.223 0.161 0.000 2.083 60 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 60 L C 2.389 179.368 176.870 0.181 0.000 1.083 60 L CA 1.630 56.603 54.840 0.221 0.000 0.752 60 L CB -0.818 41.413 42.059 0.287 0.000 0.899 60 L HN 0.517 nan 8.230 nan 0.000 0.433 61 W N 0.803 122.055 121.300 -0.081 0.000 2.355 61 W HA -0.208 4.452 4.660 -0.000 0.000 0.309 61 W C 2.284 178.793 176.519 -0.017 0.000 1.206 61 W CA 1.413 58.650 57.345 -0.179 0.000 1.284 61 W CB -0.548 28.870 29.460 -0.071 0.000 1.145 61 W HN -0.039 nan 8.180 nan 0.000 0.502 62 F N 0.221 120.155 119.950 -0.027 0.000 2.095 62 F HA -0.293 4.234 4.527 -0.000 0.000 0.298 62 F C 2.315 178.069 175.800 -0.076 0.000 1.104 62 F CA 1.173 58.965 58.000 -0.346 0.000 1.232 62 F CB -0.878 37.794 39.000 -0.547 0.000 0.987 62 F HN -0.183 nan 8.300 nan 0.000 0.475 63 L N -0.391 121.061 121.223 0.382 0.000 2.201 63 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 63 L C 2.274 179.351 176.870 0.344 0.000 1.105 63 L CA 0.670 55.812 54.840 0.503 0.000 0.775 63 L CB -0.513 41.855 42.059 0.515 0.000 0.913 63 L HN 0.175 nan 8.230 nan 0.000 0.440 64 Q N -0.013 119.872 119.800 0.143 0.000 2.436 64 Q HA -0.005 4.335 4.340 -0.000 0.000 0.209 64 Q C 1.632 177.583 176.000 -0.081 0.000 0.965 64 Q CA 0.953 56.759 55.803 0.005 0.000 0.910 64 Q CB 0.084 28.785 28.738 -0.063 0.000 0.980 64 Q HN 0.585 nan 8.270 nan 0.000 0.491 65 G N 1.653 110.402 108.800 -0.085 0.000 2.136 65 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.242 65 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.242 65 G C -0.273 174.476 174.900 -0.252 0.000 0.989 65 G CA 0.303 45.320 45.100 -0.138 0.000 0.682 65 G HN 0.346 nan 8.290 nan 0.000 0.522 66 D N 0.272 120.435 120.400 -0.395 0.000 2.255 66 D HA 0.603 5.243 4.640 -0.000 0.000 0.249 66 D C 1.502 177.334 176.300 -0.780 0.000 1.078 66 D CA 0.634 54.359 54.000 -0.458 0.000 0.896 66 D CB 1.069 41.657 40.800 -0.353 0.000 1.194 66 D HN 0.352 nan 8.370 nan 0.000 0.429 67 T N -0.123 114.199 114.554 -0.386 0.000 3.275 67 T HA 0.188 4.538 4.350 -0.000 0.000 0.298 67 T C 0.222 174.970 174.700 0.080 0.000 0.988 67 T CA -0.747 61.173 62.100 -0.300 0.000 0.936 67 T CB -0.214 68.500 68.868 -0.257 0.000 1.159 67 T HN 0.270 nan 8.240 nan 0.000 0.519 68 N N 1.750 120.602 118.700 0.252 0.000 2.361 68 N HA 0.329 5.069 4.740 -0.000 0.000 0.302 68 N C 1.032 176.766 175.510 0.373 0.000 1.074 68 N CA -0.669 52.536 53.050 0.259 0.000 0.850 68 N CB 2.025 40.598 38.487 0.143 0.000 1.228 68 N HN 0.411 nan 8.380 nan 0.000 0.491 69 I N 0.724 121.368 120.570 0.122 0.000 3.444 69 I HA 0.090 4.260 4.170 -0.000 0.000 0.287 69 I C 1.621 177.555 176.117 -0.305 0.000 1.302 69 I CA 0.310 61.512 61.300 -0.164 0.000 1.368 69 I CB -0.135 37.692 38.000 -0.288 0.000 1.048 69 I HN 0.381 nan 8.210 nan 0.000 0.487 70 A N 1.868 124.634 122.820 -0.090 0.000 1.892 70 A HA -0.295 4.024 4.320 -0.000 0.000 0.218 70 A C 2.306 179.888 177.584 -0.004 0.000 1.188 70 A CA 2.080 54.090 52.037 -0.044 0.000 0.631 70 A CB -1.219 17.812 19.000 0.052 0.000 0.822 70 A HN 0.701 nan 8.150 nan 0.000 0.447 71 Y N 0.601 120.884 120.300 -0.028 0.000 2.165 71 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 71 Y C 1.930 177.734 175.900 -0.161 0.000 1.155 71 Y CA 1.909 59.994 58.100 -0.026 0.000 1.164 71 Y CB -0.306 38.233 38.460 0.131 0.000 0.978 71 Y HN 0.230 nan 8.280 nan 0.000 0.513 72 L N -0.777 120.231 121.223 -0.358 0.000 2.046 72 L HA -0.277 4.063 4.340 -0.000 0.000 0.208 72 L C 2.443 179.166 176.870 -0.245 0.000 1.077 72 L CA 1.867 56.446 54.840 -0.436 0.000 0.747 72 L CB -0.884 40.899 42.059 -0.460 0.000 0.896 72 L HN 0.377 nan 8.230 nan 0.000 0.432 73 H N -0.585 118.338 119.070 -0.245 0.000 2.387 73 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 73 H C 2.119 177.315 175.328 -0.220 0.000 1.090 73 H CA 0.573 56.510 56.048 -0.185 0.000 1.332 73 H CB 0.290 29.990 29.762 -0.103 0.000 1.386 73 H HN 0.292 nan 8.280 nan 0.000 0.516 74 E N 0.694 120.818 120.200 -0.126 0.000 2.209 74 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 74 E C 0.873 177.290 176.600 -0.305 0.000 0.993 74 E CA 0.744 57.030 56.400 -0.190 0.000 0.819 74 E CB -0.087 29.497 29.700 -0.193 0.000 0.745 74 E HN 0.546 nan 8.360 nan 0.000 0.477 75 N N 0.963 119.379 118.700 -0.473 0.000 2.234 75 N HA 0.012 4.752 4.740 -0.000 0.000 0.227 75 N C -0.504 174.761 175.510 -0.410 0.000 1.151 75 N CA -0.099 52.585 53.050 -0.610 0.000 0.865 75 N CB 0.464 38.197 38.487 -1.257 0.000 1.066 75 N HN 0.026 nan 8.380 nan 0.000 0.515 76 N N 0.442 118.994 118.700 -0.246 0.000 2.740 76 N HA -0.141 4.599 4.740 -0.000 0.000 0.248 76 N C -1.014 174.443 175.510 -0.088 0.000 1.062 76 N CA 0.474 53.435 53.050 -0.149 0.000 0.704 76 N CB -1.333 37.083 38.487 -0.119 0.000 0.968 76 N HN 0.020 nan 8.380 nan 0.000 0.547 77 V N 0.778 120.641 119.914 -0.085 0.000 2.409 77 V HA 0.412 4.532 4.120 -0.000 0.000 0.291 77 V C 1.245 177.370 176.094 0.052 0.000 1.020 77 V CA 0.012 62.309 62.300 -0.006 0.000 0.848 77 V CB 1.825 33.623 31.823 -0.041 0.000 0.990 77 V HN 0.430 nan 8.190 nan 0.000 0.430 78 T N 0.474 115.058 114.554 0.050 0.000 3.084 78 T HA 0.160 4.510 4.350 -0.000 0.000 0.270 78 T C 1.367 176.114 174.700 0.078 0.000 1.008 78 T CA 0.297 62.444 62.100 0.078 0.000 0.900 78 T CB -0.268 68.594 68.868 -0.011 0.000 1.084 78 T HN 0.590 nan 8.240 nan 0.000 0.538 79 I N -3.290 117.308 120.570 0.045 0.000 2.567 79 I HA 0.185 4.354 4.170 -0.000 0.000 0.257 79 I C 1.457 177.545 176.117 -0.048 0.000 1.184 79 I CA 0.740 62.005 61.300 -0.057 0.000 1.451 79 I CB -0.465 37.432 38.000 -0.170 0.000 1.089 79 I HN 0.183 nan 8.210 nan 0.000 0.441 80 W N 1.407 122.824 121.300 0.195 0.000 3.239 80 W HA 0.184 4.844 4.660 -0.000 0.000 0.348 80 W C 1.434 178.166 176.519 0.355 0.000 1.183 80 W CA -0.459 57.098 57.345 0.353 0.000 1.819 80 W CB 0.180 29.759 29.460 0.198 0.000 1.091 80 W HN 0.041 nan 8.180 nan 0.000 0.629 81 D N 0.654 121.264 120.400 0.349 0.000 2.144 81 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 81 D C 1.521 177.852 176.300 0.052 0.000 0.984 81 D CA 1.434 55.559 54.000 0.209 0.000 0.834 81 D CB -0.096 40.782 40.800 0.131 0.000 0.955 81 D HN 0.169 nan 8.370 nan 0.000 0.465 82 E N -0.835 119.224 120.200 -0.236 0.000 2.338 82 E HA -0.082 4.268 4.350 -0.000 0.000 0.197 82 E C 1.315 177.487 176.600 -0.714 0.000 1.007 82 E CA 0.522 56.494 56.400 -0.714 0.000 0.849 82 E CB -0.055 28.815 29.700 -1.384 0.000 0.774 82 E HN 0.498 nan 8.360 nan 0.000 0.506 83 W N -0.214 121.204 121.300 0.196 0.000 3.103 83 W HA 0.490 5.150 4.660 -0.000 0.000 0.325 83 W C 0.450 177.083 176.519 0.190 0.000 1.170 83 W CA -0.385 57.094 57.345 0.222 0.000 1.712 83 W CB 0.037 29.710 29.460 0.355 0.000 1.068 83 W HN -0.089 nan 8.180 nan 0.000 0.592 84 A N 2.213 125.223 122.820 0.317 0.000 2.351 84 A HA 0.264 4.584 4.320 -0.000 0.000 0.257 84 A C 0.320 177.982 177.584 0.129 0.000 1.087 84 A CA -0.112 52.056 52.037 0.218 0.000 0.798 84 A CB 0.280 19.392 19.000 0.187 0.000 1.033 84 A HN 0.154 nan 8.150 nan 0.000 0.488 85 D N 0.327 120.788 120.400 0.102 0.000 2.414 85 D HA 0.035 4.675 4.640 -0.000 0.000 0.259 85 D C 1.143 177.476 176.300 0.055 0.000 1.269 85 D CA 0.161 54.201 54.000 0.067 0.000 1.028 85 D CB 0.215 41.048 40.800 0.054 0.000 1.093 85 D HN 0.570 nan 8.370 nan 0.000 0.545 86 E N 0.056 120.280 120.200 0.040 0.000 2.333 86 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 86 E C 0.377 177.000 176.600 0.038 0.000 1.007 86 E CA 1.090 57.511 56.400 0.035 0.000 0.845 86 E CB -0.868 28.847 29.700 0.025 0.000 0.766 86 E HN 0.621 nan 8.360 nan 0.000 0.507 87 N N 0.024 118.747 118.700 0.038 0.000 2.236 87 N HA 0.215 4.955 4.740 -0.000 0.000 0.196 87 N C 0.722 176.257 175.510 0.041 0.000 1.114 87 N CA 0.334 53.405 53.050 0.036 0.000 0.859 87 N CB 1.086 39.591 38.487 0.029 0.000 0.982 87 N HN 0.350 nan 8.380 nan 0.000 0.493 88 G N 0.533 109.362 108.800 0.049 0.000 2.157 88 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.248 88 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.248 88 G C -0.693 174.250 174.900 0.072 0.000 0.979 88 G CA -0.320 44.807 45.100 0.045 0.000 0.650 88 G HN 0.273 nan 8.290 nan 0.000 0.529 89 D N -0.098 120.343 120.400 0.068 0.000 2.256 89 D HA 0.491 5.131 4.640 -0.000 0.000 0.250 89 D C 1.410 177.756 176.300 0.077 0.000 1.093 89 D CA -0.286 53.752 54.000 0.063 0.000 0.882 89 D CB 1.466 42.286 40.800 0.033 0.000 1.185 89 D HN 0.147 nan 8.370 nan 0.000 0.437 90 L N 1.350 122.608 121.223 0.058 0.000 2.616 90 L HA 0.222 4.562 4.340 -0.000 0.000 0.229 90 L C 1.321 178.173 176.870 -0.030 0.000 1.110 90 L CA 0.081 54.946 54.840 0.040 0.000 0.884 90 L CB -0.034 42.018 42.059 -0.012 0.000 1.115 90 L HN 0.638 nan 8.230 nan 0.000 0.481 91 G N 1.342 110.112 108.800 -0.049 0.000 2.725 91 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 91 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 91 G C -2.528 172.282 174.900 -0.150 0.000 1.357 91 G CA -0.503 44.544 45.100 -0.088 0.000 0.866 91 G HN 0.019 nan 8.290 nan 0.000 0.548 92 P HA 0.337 nan 4.420 nan 0.000 0.226 92 P C 0.983 178.113 177.300 -0.283 0.000 1.783 92 P CA 0.476 63.450 63.100 -0.210 0.000 0.980 92 P CB -0.280 31.304 31.700 -0.192 0.000 1.967 93 V N -1.207 118.507 119.914 -0.333 0.000 3.781 93 V HA 0.121 4.241 4.120 -0.000 0.000 0.271 93 V C 1.599 177.391 176.094 -0.503 0.000 0.951 93 V CA -0.182 61.826 62.300 -0.485 0.000 0.896 93 V CB -1.086 30.430 31.823 -0.512 0.000 1.224 93 V HN 0.050 nan 8.190 nan 0.000 0.403 94 Y N 1.348 121.338 120.300 -0.518 0.000 2.030 94 Y HA -0.139 4.411 4.550 -0.000 0.000 0.272 94 Y C 2.810 178.179 175.900 -0.886 0.000 1.185 94 Y CA 2.647 60.260 58.100 -0.811 0.000 1.120 94 Y CB -1.572 36.007 38.460 -1.468 0.000 0.955 94 Y HN 0.736 nan 8.280 nan 0.000 0.495 95 G N -0.569 107.855 108.800 -0.627 0.000 2.440 95 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.218 95 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.218 95 G C 1.648 176.429 174.900 -0.199 0.000 1.154 95 G CA 1.438 46.275 45.100 -0.437 0.000 0.767 95 G HN 0.279 nan 8.290 nan 0.000 0.552 96 K N 0.266 120.535 120.400 -0.219 0.000 2.025 96 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 96 K C 2.595 179.204 176.600 0.016 0.000 1.049 96 K CA 1.252 57.472 56.287 -0.111 0.000 0.933 96 K CB -0.297 32.110 32.500 -0.154 0.000 0.714 96 K HN 0.204 nan 8.250 nan 0.000 0.438 97 Q N -0.769 119.048 119.800 0.029 0.000 2.119 97 Q HA -0.115 4.225 4.340 -0.000 0.000 0.201 97 Q C 1.993 178.264 176.000 0.453 0.000 0.972 97 Q CA 1.190 57.128 55.803 0.226 0.000 0.847 97 Q CB -0.445 28.420 28.738 0.211 0.000 0.903 97 Q HN 0.406 nan 8.270 nan 0.000 0.433 98 W N 1.255 122.643 121.300 0.146 0.000 2.358 98 W HA -0.089 4.571 4.660 -0.000 0.000 0.303 98 W C 2.007 178.616 176.519 0.150 0.000 1.208 98 W CA 0.743 58.193 57.345 0.175 0.000 1.274 98 W CB -0.231 29.348 29.460 0.199 0.000 1.138 98 W HN 0.122 nan 8.180 nan 0.000 0.515 99 R N -1.073 119.627 120.500 0.333 0.000 2.282 99 R HA 0.338 4.678 4.340 -0.000 0.000 0.195 99 R C 0.417 176.800 176.300 0.138 0.000 0.909 99 R CA 0.857 57.066 56.100 0.182 0.000 1.039 99 R CB -0.114 30.225 30.300 0.064 0.000 1.015 99 R HN 0.002 nan 8.270 nan 0.000 0.513 100 A N 0.163 123.095 122.820 0.186 0.000 3.426 100 A HA 0.092 4.412 4.320 -0.000 0.000 0.222 100 A C -1.145 176.637 177.584 0.329 0.000 1.090 100 A CA -0.691 51.474 52.037 0.213 0.000 1.026 100 A CB -0.281 18.753 19.000 0.057 0.000 1.342 100 A HN 0.305 nan 8.150 nan 0.000 0.695 101 W N 3.720 125.093 121.300 0.122 0.000 2.489 101 W HA 0.272 4.932 4.660 -0.000 0.000 0.327 101 W C -2.881 173.656 176.519 0.031 0.000 1.436 101 W CA -1.345 56.046 57.345 0.076 0.000 1.315 101 W CB 0.651 30.143 29.460 0.053 0.000 1.373 101 W HN 0.329 nan 8.180 nan 0.000 0.557 102 P HA 0.065 nan 4.420 nan 0.000 0.281 102 P C -0.015 177.245 177.300 -0.067 0.000 1.252 102 P CA 0.186 63.151 63.100 -0.225 0.000 0.778 102 P CB 1.358 32.926 31.700 -0.220 0.000 0.895 103 T N 0.478 114.997 114.554 -0.059 0.000 2.912 103 T HA 0.434 4.784 4.350 -0.000 0.000 0.280 103 T C -1.705 172.984 174.700 -0.018 0.000 0.989 103 T CA -1.915 60.222 62.100 0.062 0.000 0.995 103 T CB 0.322 69.222 68.868 0.052 0.000 1.077 103 T HN 0.115 nan 8.240 nan 0.000 0.531 104 P HA 0.060 nan 4.420 nan 0.000 0.226 104 P C 0.555 177.847 177.300 -0.013 0.000 1.153 104 P CA 0.668 63.767 63.100 -0.002 0.000 0.777 104 P CB -0.031 31.680 31.700 0.019 0.000 0.794 105 D N -1.749 118.644 120.400 -0.012 0.000 2.427 105 D HA 0.198 4.838 4.640 -0.000 0.000 0.224 105 D C 1.209 177.496 176.300 -0.022 0.000 1.157 105 D CA -0.072 53.921 54.000 -0.012 0.000 0.828 105 D CB -0.641 40.158 40.800 -0.001 0.000 0.974 105 D HN 0.171 nan 8.370 nan 0.000 0.498 106 G N 0.467 109.235 108.800 -0.053 0.000 2.176 106 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 106 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 106 G C 0.353 175.207 174.900 -0.076 0.000 0.979 106 G CA -0.336 44.730 45.100 -0.057 0.000 0.641 106 G HN 0.350 nan 8.290 nan 0.000 0.530 107 R N 0.258 120.699 120.500 -0.098 0.000 2.543 107 R HA 0.579 4.919 4.340 -0.000 0.000 0.268 107 R C -0.317 175.832 176.300 -0.251 0.000 1.067 107 R CA -0.293 55.773 56.100 -0.056 0.000 1.142 107 R CB 0.520 30.819 30.300 -0.001 0.000 1.110 107 R HN 0.479 nan 8.270 nan 0.000 0.549 108 H N 1.090 120.202 119.070 0.071 0.000 2.667 108 H HA 0.363 4.919 4.556 -0.000 0.000 0.353 108 H C -0.332 175.056 175.328 0.100 0.000 1.072 108 H CA -0.742 55.366 56.048 0.100 0.000 1.214 108 H CB 2.067 31.867 29.762 0.062 0.000 1.600 108 H HN 0.174 nan 8.280 nan 0.000 0.527 109 I N 2.500 123.211 120.570 0.234 0.000 2.339 109 I HA 0.013 4.183 4.170 -0.000 0.000 0.290 109 I C 0.499 176.711 176.117 0.159 0.000 0.994 109 I CA -0.557 60.828 61.300 0.141 0.000 1.191 109 I CB 1.172 39.199 38.000 0.044 0.000 1.343 109 I HN 0.536 nan 8.210 nan 0.000 0.458 110 D N 6.159 126.627 120.400 0.113 0.000 2.422 110 D HA 0.144 4.784 4.640 -0.000 0.000 0.227 110 D C 0.960 177.321 176.300 0.102 0.000 1.190 110 D CA -0.009 54.062 54.000 0.118 0.000 0.905 110 D CB 0.796 41.650 40.800 0.089 0.000 1.034 110 D HN 0.456 nan 8.370 nan 0.000 0.507 111 Q N 2.678 122.540 119.800 0.103 0.000 2.230 111 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 111 Q C 1.596 177.605 176.000 0.015 0.000 0.963 111 Q CA 0.584 56.393 55.803 0.010 0.000 0.866 111 Q CB 0.537 29.246 28.738 -0.048 0.000 0.931 111 Q HN 0.587 nan 8.270 nan 0.000 0.452 112 I N 0.412 121.057 120.570 0.125 0.000 2.233 112 I HA -0.181 3.988 4.170 -0.000 0.000 0.243 112 I C 2.117 178.318 176.117 0.140 0.000 1.093 112 I CA 1.411 62.800 61.300 0.149 0.000 1.380 112 I CB -1.342 36.877 38.000 0.365 0.000 1.067 112 I HN 0.156 nan 8.210 nan 0.000 0.413 113 T N 0.820 115.525 114.554 0.252 0.000 2.746 113 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 113 T C 1.916 176.653 174.700 0.061 0.000 1.039 113 T CA 2.040 64.251 62.100 0.185 0.000 1.142 113 T CB -0.338 68.664 68.868 0.224 0.000 0.866 113 T HN 0.345 nan 8.240 nan 0.000 0.444 114 T N 2.327 116.904 114.554 0.037 0.000 2.684 114 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 114 T C 2.315 176.990 174.700 -0.042 0.000 1.036 114 T CA 1.709 63.803 62.100 -0.010 0.000 1.148 114 T CB -0.667 68.183 68.868 -0.031 0.000 0.863 114 T HN 0.458 nan 8.240 nan 0.000 0.436 115 V N 0.250 120.126 119.914 -0.065 0.000 2.427 115 V HA -0.045 4.075 4.120 -0.000 0.000 0.248 115 V C 2.358 178.362 176.094 -0.150 0.000 1.051 115 V CA 1.340 63.575 62.300 -0.109 0.000 1.048 115 V CB -1.211 30.535 31.823 -0.129 0.000 0.666 115 V HN 0.399 nan 8.190 nan 0.000 0.456 116 L N 0.811 121.953 121.223 -0.135 0.000 2.042 116 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 116 L C 2.670 179.488 176.870 -0.087 0.000 1.076 116 L CA 2.567 57.326 54.840 -0.135 0.000 0.749 116 L CB -0.696 41.297 42.059 -0.111 0.000 0.893 116 L HN 0.458 nan 8.230 nan 0.000 0.432 117 N N -1.115 117.554 118.700 -0.052 0.000 2.188 117 N HA -0.207 4.533 4.740 -0.000 0.000 0.184 117 N C 1.801 177.285 175.510 -0.043 0.000 1.018 117 N CA 0.814 53.843 53.050 -0.036 0.000 0.858 117 N CB 0.013 38.490 38.487 -0.015 0.000 0.989 117 N HN 0.389 nan 8.380 nan 0.000 0.426 118 Q N 0.624 120.393 119.800 -0.051 0.000 2.084 118 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 118 Q C 2.044 178.011 176.000 -0.055 0.000 0.978 118 Q CA 0.950 56.725 55.803 -0.047 0.000 0.844 118 Q CB -0.054 28.658 28.738 -0.043 0.000 0.898 118 Q HN 0.417 nan 8.270 nan 0.000 0.426 119 L N 0.414 121.589 121.223 -0.081 0.000 2.083 119 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 119 L C 2.185 179.015 176.870 -0.067 0.000 1.083 119 L CA 1.230 56.019 54.840 -0.086 0.000 0.752 119 L CB -0.212 41.764 42.059 -0.139 0.000 0.899 119 L HN 0.131 nan 8.230 nan 0.000 0.433 120 K N -0.491 119.873 120.400 -0.061 0.000 2.116 120 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 120 K C 1.535 178.112 176.600 -0.037 0.000 1.052 120 K CA 0.965 57.224 56.287 -0.046 0.000 0.952 120 K CB 0.061 32.537 32.500 -0.041 0.000 0.729 120 K HN 0.290 nan 8.250 nan 0.000 0.446 121 N N -0.002 118.677 118.700 -0.035 0.000 2.348 121 N HA -0.045 4.695 4.740 -0.000 0.000 0.183 121 N C -0.349 175.144 175.510 -0.029 0.000 1.094 121 N CA 0.626 53.659 53.050 -0.028 0.000 0.885 121 N CB 0.864 39.337 38.487 -0.024 0.000 1.065 121 N HN 0.032 nan 8.380 nan 0.000 0.472 122 D N 0.082 120.462 120.400 -0.034 0.000 3.220 122 D HA 0.166 4.806 4.640 -0.000 0.000 0.309 122 D C -2.055 174.222 176.300 -0.040 0.000 1.276 122 D CA -1.264 52.716 54.000 -0.033 0.000 0.736 122 D CB 0.844 41.628 40.800 -0.027 0.000 1.304 122 D HN -0.051 nan 8.370 nan 0.000 0.582 123 P HA -0.014 nan 4.420 nan 0.000 0.226 123 P C 0.467 177.715 177.300 -0.087 0.000 1.153 123 P CA 0.607 63.669 63.100 -0.065 0.000 0.777 123 P CB 0.546 32.202 31.700 -0.073 0.000 0.794 124 D N -0.564 119.790 120.400 -0.077 0.000 2.340 124 D HA -0.000 4.640 4.640 -0.000 0.000 0.220 124 D C 0.774 177.051 176.300 -0.039 0.000 1.039 124 D CA 0.345 54.295 54.000 -0.083 0.000 0.866 124 D CB -0.275 40.485 40.800 -0.066 0.000 0.913 124 D HN 0.092 nan 8.370 nan 0.000 0.523 125 S N 0.302 115.988 115.700 -0.025 0.000 2.558 125 S HA -0.004 4.466 4.470 -0.000 0.000 0.291 125 S C 1.112 175.726 174.600 0.023 0.000 1.306 125 S CA -0.076 58.122 58.200 -0.003 0.000 1.056 125 S CB 0.618 63.814 63.200 -0.007 0.000 0.836 125 S HN 0.109 nan 8.310 nan 0.000 0.504 126 R N 2.563 123.083 120.500 0.033 0.000 2.388 126 R HA 0.204 4.544 4.340 -0.000 0.000 0.247 126 R C 0.607 176.935 176.300 0.048 0.000 0.931 126 R CA 0.106 56.242 56.100 0.061 0.000 1.082 126 R CB 0.173 30.507 30.300 0.056 0.000 1.135 126 R HN 0.561 nan 8.270 nan 0.000 0.525 127 R N 0.577 121.092 120.500 0.026 0.000 2.662 127 R HA 0.289 4.629 4.340 -0.000 0.000 0.396 127 R C -0.289 176.001 176.300 -0.018 0.000 1.096 127 R CA -0.132 55.969 56.100 0.002 0.000 1.081 127 R CB 0.640 30.932 30.300 -0.013 0.000 1.382 127 R HN 0.053 nan 8.270 nan 0.000 0.580 128 I N 2.223 122.803 120.570 0.017 0.000 2.224 128 I HA 0.251 4.421 4.170 -0.000 0.000 0.293 128 I C -0.267 175.856 176.117 0.010 0.000 1.155 128 I CA 0.136 61.457 61.300 0.036 0.000 1.297 128 I CB 0.063 38.130 38.000 0.111 0.000 1.487 128 I HN 0.045 nan 8.210 nan 0.000 0.564 129 I N 5.017 125.501 120.570 -0.143 0.000 2.647 129 I HA 0.452 4.622 4.170 -0.000 0.000 0.295 129 I C -0.621 175.187 176.117 -0.516 0.000 1.078 129 I CA -0.910 60.158 61.300 -0.385 0.000 1.048 129 I CB 2.820 40.566 38.000 -0.424 0.000 1.239 129 I HN 0.000 nan 8.210 nan 0.000 0.421 130 V N 3.892 123.283 119.914 -0.871 0.000 2.487 130 V HA 0.459 4.579 4.120 -0.000 0.000 0.298 130 V C -0.290 175.343 176.094 -0.769 0.000 1.028 130 V CA -0.503 61.260 62.300 -0.896 0.000 0.860 130 V CB 1.785 32.743 31.823 -1.442 0.000 0.991 130 V HN 0.741 nan 8.190 nan 0.000 0.427 131 S N 2.895 118.410 115.700 -0.307 0.000 2.473 131 S HA 0.699 5.169 4.470 -0.000 0.000 0.307 131 S C 0.698 175.588 174.600 0.482 0.000 1.094 131 S CA 0.182 58.454 58.200 0.120 0.000 1.070 131 S CB 1.817 65.174 63.200 0.263 0.000 1.019 131 S HN 0.984 nan 8.310 nan 0.000 0.480 132 A N 4.529 127.707 122.820 0.596 0.000 2.238 132 A HA 0.218 4.538 4.320 -0.000 0.000 0.210 132 A C 0.612 178.436 177.584 0.401 0.000 1.179 132 A CA -0.370 51.983 52.037 0.527 0.000 0.827 132 A CB -0.040 19.255 19.000 0.491 0.000 0.856 132 A HN 0.864 nan 8.150 nan 0.000 0.488 133 W N 2.322 123.852 121.300 0.382 0.000 1.864 133 W HA 0.220 4.880 4.660 -0.000 0.000 0.425 133 W C -0.526 176.138 176.519 0.243 0.000 0.791 133 W CA -0.642 56.856 57.345 0.256 0.000 1.650 133 W CB -0.014 29.605 29.460 0.264 0.000 1.791 133 W HN 0.211 nan 8.180 nan 0.000 0.266 134 N N 3.158 121.691 118.700 -0.278 0.000 2.521 134 N HA 0.020 4.760 4.740 -0.000 0.000 0.236 134 N C 0.937 176.150 175.510 -0.496 0.000 1.067 134 N CA 0.084 52.758 53.050 -0.627 0.000 0.939 134 N CB 1.036 38.825 38.487 -1.163 0.000 1.201 134 N HN 0.107 nan 8.380 nan 0.000 0.511 135 V N 3.037 122.801 119.914 -0.250 0.000 2.324 135 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 135 V C 2.217 178.187 176.094 -0.206 0.000 1.060 135 V CA 2.317 64.498 62.300 -0.199 0.000 1.042 135 V CB -0.817 31.043 31.823 0.061 0.000 0.650 135 V HN 0.723 nan 8.190 nan 0.000 0.450 136 G N -1.137 107.547 108.800 -0.193 0.000 2.679 136 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.212 136 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.212 136 G C 1.196 175.968 174.900 -0.213 0.000 1.137 136 G CA 0.380 45.380 45.100 -0.168 0.000 0.787 136 G HN 0.605 nan 8.290 nan 0.000 0.534 137 E N -0.512 119.508 120.200 -0.300 0.000 2.562 137 E HA 0.218 4.568 4.350 -0.000 0.000 0.214 137 E C 1.923 178.350 176.600 -0.289 0.000 0.979 137 E CA -0.335 55.895 56.400 -0.283 0.000 1.002 137 E CB 0.367 29.869 29.700 -0.329 0.000 1.048 137 E HN 0.320 nan 8.360 nan 0.000 0.488 138 L N 2.006 123.028 121.223 -0.335 0.000 2.081 138 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 138 L C 2.188 178.932 176.870 -0.210 0.000 1.080 138 L CA 1.659 56.289 54.840 -0.350 0.000 0.754 138 L CB -0.517 41.292 42.059 -0.416 0.000 0.893 138 L HN 0.193 nan 8.230 nan 0.000 0.433 139 D N -0.168 120.140 120.400 -0.153 0.000 2.310 139 D HA -0.182 4.458 4.640 -0.000 0.000 0.212 139 D C 1.589 177.842 176.300 -0.079 0.000 0.965 139 D CA 1.029 54.974 54.000 -0.091 0.000 0.879 139 D CB -0.213 40.548 40.800 -0.065 0.000 0.921 139 D HN 0.306 nan 8.370 nan 0.000 0.510 140 K N -0.720 119.616 120.400 -0.107 0.000 2.379 140 K HA 0.190 4.510 4.320 -0.000 0.000 0.194 140 K C 0.741 177.287 176.600 -0.090 0.000 1.031 140 K CA -0.024 56.209 56.287 -0.090 0.000 1.037 140 K CB 0.298 32.735 32.500 -0.105 0.000 0.824 140 K HN 0.217 nan 8.250 nan 0.000 0.516 141 M N 0.263 119.792 119.600 -0.118 0.000 2.249 141 M HA 0.164 4.644 4.480 -0.000 0.000 0.351 141 M C 1.180 177.458 176.300 -0.036 0.000 1.180 141 M CA -0.260 54.968 55.300 -0.120 0.000 1.127 141 M CB 1.451 33.931 32.600 -0.200 0.000 1.546 141 M HN 0.020 nan 8.290 nan 0.000 0.461 142 A N 2.942 125.770 122.820 0.013 0.000 1.969 142 A HA 0.095 4.415 4.320 -0.000 0.000 0.218 142 A C 0.448 178.132 177.584 0.167 0.000 1.169 142 A CA 1.283 53.398 52.037 0.131 0.000 0.635 142 A CB 0.099 19.235 19.000 0.227 0.000 0.810 142 A HN 0.611 nan 8.150 nan 0.000 0.445 143 L N -2.235 119.041 121.223 0.088 0.000 2.472 143 L HA 0.677 5.016 4.340 -0.000 0.000 0.260 143 L C -0.081 176.791 176.870 0.003 0.000 0.963 143 L CA -0.321 54.568 54.840 0.081 0.000 0.829 143 L CB 1.591 43.691 42.059 0.069 0.000 1.348 143 L HN 0.183 nan 8.230 nan 0.000 0.408 144 A N 4.557 127.399 122.820 0.036 0.000 2.445 144 A HA 0.604 4.924 4.320 -0.000 0.000 0.242 144 A C -2.359 175.272 177.584 0.077 0.000 1.075 144 A CA -0.887 51.143 52.037 -0.011 0.000 0.777 144 A CB -0.742 18.330 19.000 0.120 0.000 1.013 144 A HN 0.565 nan 8.150 nan 0.000 0.493 145 P HA 0.125 nan 4.420 nan 0.000 0.264 145 P C 0.171 177.738 177.300 0.445 0.000 1.193 145 P CA -0.199 62.935 63.100 0.056 0.000 0.763 145 P CB 0.448 32.201 31.700 0.087 0.000 0.810 146 C N 1.446 121.060 119.300 0.523 0.000 2.568 146 C HA 0.006 4.466 4.460 -0.000 0.000 0.284 146 C C 1.137 176.443 174.990 0.528 0.000 1.338 146 C CA 0.345 59.666 59.018 0.505 0.000 1.724 146 C CB -1.727 26.320 27.740 0.511 0.000 2.131 146 C HN 0.683 nan 8.230 nan 0.000 0.513 147 H N -0.069 119.354 119.070 0.588 0.000 3.067 147 H HA 0.593 5.149 4.556 -0.000 0.000 0.265 147 H C 0.552 176.285 175.328 0.676 0.000 1.234 147 H CA 0.240 56.595 56.048 0.511 0.000 1.452 147 H CB 0.371 30.411 29.762 0.464 0.000 1.527 147 H HN 0.271 nan 8.280 nan 0.000 0.486 148 A N 3.773 126.959 122.820 0.610 0.000 1.997 148 A HA 0.202 4.522 4.320 -0.000 0.000 0.212 148 A C 0.002 178.014 177.584 0.713 0.000 1.178 148 A CA 0.227 52.655 52.037 0.652 0.000 0.698 148 A CB 0.172 19.496 19.000 0.540 0.000 0.842 148 A HN 0.629 nan 8.150 nan 0.000 0.458 149 F N -0.041 120.186 119.950 0.462 0.000 2.623 149 F HA 0.505 5.032 4.527 -0.000 0.000 0.323 149 F C -1.597 174.403 175.800 0.333 0.000 1.158 149 F CA -1.589 56.595 58.000 0.307 0.000 1.030 149 F CB 1.212 40.306 39.000 0.156 0.000 1.280 149 F HN 0.211 nan 8.300 nan 0.000 0.474 150 F N 3.285 123.096 119.950 -0.232 0.000 2.613 150 F HA 0.743 5.270 4.527 -0.000 0.000 0.310 150 F C -1.568 173.999 175.800 -0.388 0.000 1.085 150 F CA -0.868 56.998 58.000 -0.223 0.000 0.945 150 F CB 1.951 40.853 39.000 -0.165 0.000 1.298 150 F HN 0.588 nan 8.300 nan 0.000 0.455 151 Q N 2.009 121.701 119.800 -0.181 0.000 2.359 151 Q HA 0.562 4.902 4.340 -0.000 0.000 0.274 151 Q C -2.185 173.668 176.000 -0.244 0.000 1.074 151 Q CA -0.662 55.025 55.803 -0.193 0.000 0.810 151 Q CB 2.396 31.113 28.738 -0.035 0.000 1.342 151 Q HN 0.735 nan 8.270 nan 0.000 0.427 152 F N 1.845 121.855 119.950 0.101 0.000 2.497 152 F HA 0.618 5.145 4.527 -0.000 0.000 0.331 152 F C -0.656 175.259 175.800 0.192 0.000 1.060 152 F CA -0.522 57.567 58.000 0.149 0.000 0.989 152 F CB 1.371 40.431 39.000 0.101 0.000 1.245 152 F HN 0.530 nan 8.300 nan 0.000 0.486 153 Y N 0.212 120.657 120.300 0.241 0.000 2.521 153 Y HA 0.664 5.214 4.550 -0.000 0.000 0.332 153 Y C -2.014 173.956 175.900 0.116 0.000 1.121 153 Y CA -1.078 57.099 58.100 0.130 0.000 1.037 153 Y CB 1.588 40.096 38.460 0.082 0.000 1.330 153 Y HN 0.342 nan 8.280 nan 0.000 0.452 154 V N 4.456 124.139 119.914 -0.385 0.000 2.531 154 V HA 0.969 5.089 4.120 -0.000 0.000 0.301 154 V C -0.804 175.028 176.094 -0.438 0.000 1.034 154 V CA -0.173 61.973 62.300 -0.258 0.000 0.865 154 V CB 1.243 32.979 31.823 -0.146 0.000 0.995 154 V HN 0.982 nan 8.190 nan 0.000 0.424 155 A N 2.679 125.397 122.820 -0.169 0.000 2.547 155 A HA 0.722 5.042 4.320 -0.000 0.000 0.297 155 A C -0.425 177.156 177.584 -0.004 0.000 1.056 155 A CA -0.483 51.498 52.037 -0.094 0.000 0.688 155 A CB 1.246 20.264 19.000 0.030 0.000 1.282 155 A HN 0.822 nan 8.150 nan 0.000 0.400 156 D N 0.986 121.381 120.400 -0.008 0.000 2.751 156 D HA -0.183 4.457 4.640 -0.000 0.000 0.233 156 D C 1.146 177.450 176.300 0.007 0.000 1.149 156 D CA 2.944 56.948 54.000 0.007 0.000 0.682 156 D CB -1.305 39.511 40.800 0.026 0.000 1.068 156 D HN 2.231 nan 8.370 nan 0.000 0.429 157 G N -0.669 108.127 108.800 -0.007 0.000 2.155 157 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.257 157 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.257 157 G C 0.207 175.110 174.900 0.006 0.000 0.983 157 G CA 0.853 45.950 45.100 -0.004 0.000 0.676 157 G HN 0.503 nan 8.290 nan 0.000 0.528 158 K N -0.585 119.827 120.400 0.019 0.000 2.270 158 K HA 0.653 4.973 4.320 -0.000 0.000 0.255 158 K C -0.669 175.970 176.600 0.064 0.000 0.936 158 K CA -1.103 55.208 56.287 0.041 0.000 0.809 158 K CB 2.314 34.850 32.500 0.059 0.000 1.131 158 K HN 0.079 nan 8.250 nan 0.000 0.427 159 L N 1.984 123.251 121.223 0.074 0.000 2.265 159 L HA 0.307 4.647 4.340 -0.000 0.000 0.288 159 L C -0.750 176.241 176.870 0.201 0.000 1.058 159 L CA 0.477 55.397 54.840 0.133 0.000 0.809 159 L CB 1.180 43.301 42.059 0.103 0.000 1.179 159 L HN 0.526 nan 8.230 nan 0.000 0.429 160 S N 3.410 119.279 115.700 0.282 0.000 2.664 160 S HA 0.716 5.186 4.470 -0.000 0.000 0.304 160 S C -1.224 173.564 174.600 0.312 0.000 1.099 160 S CA -0.600 57.766 58.200 0.278 0.000 1.003 160 S CB 1.666 65.013 63.200 0.246 0.000 1.092 160 S HN 0.825 nan 8.310 nan 0.000 0.525 161 C N 1.783 121.218 119.300 0.225 0.000 2.782 161 C HA 0.660 5.120 4.460 -0.000 0.000 0.328 161 C C -1.239 173.791 174.990 0.067 0.000 1.145 161 C CA -0.353 58.699 59.018 0.056 0.000 1.358 161 C CB 1.042 28.812 27.740 0.050 0.000 1.841 161 C HN 0.970 nan 8.230 nan 0.000 0.477 162 Q N 3.674 123.445 119.800 -0.049 0.000 2.333 162 Q HA 0.712 5.052 4.340 -0.000 0.000 0.267 162 Q C -1.608 174.362 176.000 -0.050 0.000 1.012 162 Q CA -0.636 55.102 55.803 -0.108 0.000 0.824 162 Q CB 1.766 30.441 28.738 -0.106 0.000 1.290 162 Q HN 0.792 nan 8.270 nan 0.000 0.449 163 L N 4.315 125.456 121.223 -0.138 0.000 2.307 163 L HA 0.431 4.771 4.340 -0.000 0.000 0.284 163 L C -1.825 174.937 176.870 -0.181 0.000 1.023 163 L CA -0.457 54.313 54.840 -0.116 0.000 0.810 163 L CB 1.270 43.182 42.059 -0.245 0.000 1.231 163 L HN 0.700 nan 8.230 nan 0.000 0.423 164 Y N 4.123 124.375 120.300 -0.082 0.000 2.404 164 Y HA 0.404 4.954 4.550 -0.000 0.000 0.344 164 Y C -0.240 175.607 175.900 -0.089 0.000 0.970 164 Y CA -0.094 57.911 58.100 -0.159 0.000 1.180 164 Y CB 0.822 39.243 38.460 -0.064 0.000 1.138 164 Y HN 0.722 nan 8.280 nan 0.000 0.510 165 Q N 6.004 125.426 119.800 -0.630 0.000 2.431 165 Q HA 0.234 4.574 4.340 -0.000 0.000 0.249 165 Q C 0.778 176.579 176.000 -0.332 0.000 1.025 165 Q CA -0.721 54.943 55.803 -0.233 0.000 0.835 165 Q CB 0.720 29.438 28.738 -0.032 0.000 1.207 165 Q HN 0.920 nan 8.270 nan 0.000 0.490 166 R N 1.242 121.729 120.500 -0.021 0.000 2.189 166 R HA 0.082 4.421 4.340 -0.000 0.000 0.223 166 R C 0.212 176.591 176.300 0.133 0.000 1.092 166 R CA 0.775 56.914 56.100 0.066 0.000 0.989 166 R CB 0.296 30.695 30.300 0.164 0.000 0.876 166 R HN 0.265 nan 8.270 nan 0.000 0.457 167 S N -1.037 114.786 115.700 0.204 0.000 2.572 167 S HA 0.504 4.973 4.470 -0.000 0.000 0.274 167 S C -1.801 172.969 174.600 0.284 0.000 1.150 167 S CA -0.784 57.594 58.200 0.296 0.000 0.944 167 S CB 1.643 65.058 63.200 0.358 0.000 1.071 167 S HN 0.350 nan 8.310 nan 0.000 0.479 168 C N 4.819 124.203 119.300 0.140 0.000 2.442 168 C HA 0.547 5.007 4.460 -0.000 0.000 0.335 168 C C -0.837 173.902 174.990 -0.417 0.000 1.134 168 C CA -0.669 58.380 59.018 0.053 0.000 1.344 168 C CB 0.506 28.411 27.740 0.274 0.000 1.956 168 C HN 0.945 nan 8.230 nan 0.000 0.438 169 D N 4.517 124.875 120.400 -0.070 0.000 2.402 169 D HA 0.118 4.758 4.640 -0.000 0.000 0.235 169 D C 1.126 177.509 176.300 0.138 0.000 1.226 169 D CA 0.212 54.283 54.000 0.118 0.000 0.918 169 D CB 1.250 42.356 40.800 0.510 0.000 1.043 169 D HN 0.481 nan 8.370 nan 0.000 0.506 170 V N 4.646 124.595 119.914 0.057 0.000 2.343 170 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 170 V C 1.975 178.195 176.094 0.210 0.000 1.051 170 V CA 1.328 63.660 62.300 0.054 0.000 1.036 170 V CB -0.697 31.079 31.823 -0.077 0.000 0.654 170 V HN 0.545 nan 8.190 nan 0.000 0.451 171 F N -0.172 119.897 119.950 0.199 0.000 2.098 171 F HA -0.063 4.464 4.527 -0.000 0.000 0.294 171 F C 1.995 177.867 175.800 0.120 0.000 1.107 171 F CA 1.748 59.853 58.000 0.175 0.000 1.234 171 F CB -0.043 39.011 39.000 0.090 0.000 1.002 171 F HN -0.026 nan 8.300 nan 0.000 0.472 172 L N -0.979 120.356 121.223 0.187 0.000 2.145 172 L HA 0.108 4.448 4.340 -0.000 0.000 0.201 172 L C 2.627 179.471 176.870 -0.043 0.000 1.075 172 L CA 1.104 55.952 54.840 0.014 0.000 0.773 172 L CB -1.196 40.928 42.059 0.109 0.000 0.936 172 L HN 0.286 nan 8.230 nan 0.000 0.451 173 G N -0.255 108.581 108.800 0.060 0.000 2.408 173 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.213 173 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.213 173 G C 1.488 176.450 174.900 0.102 0.000 1.177 173 G CA 0.184 45.310 45.100 0.044 0.000 0.802 173 G HN 0.125 nan 8.290 nan 0.000 0.533 174 L N 1.795 123.074 121.223 0.093 0.000 2.042 174 L HA 0.065 4.405 4.340 -0.000 0.000 0.210 174 L C -0.067 176.777 176.870 -0.044 0.000 1.076 174 L CA 1.769 56.627 54.840 0.030 0.000 0.749 174 L CB -0.928 41.122 42.059 -0.014 0.000 0.893 174 L HN 0.091 nan 8.230 nan 0.000 0.432 175 P HA -0.168 nan 4.420 nan 0.000 0.216 175 P C 1.507 178.753 177.300 -0.091 0.000 1.150 175 P CA 1.518 64.478 63.100 -0.233 0.000 0.837 175 P CB -0.123 31.414 31.700 -0.272 0.000 0.786 176 F N -0.098 119.759 119.950 -0.155 0.000 2.113 176 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 176 F C 2.029 177.774 175.800 -0.092 0.000 1.103 176 F CA 1.556 59.493 58.000 -0.105 0.000 1.248 176 F CB -1.575 37.395 39.000 -0.050 0.000 0.999 176 F HN -0.079 nan 8.300 nan 0.000 0.475 177 N N 0.257 119.055 118.700 0.162 0.000 2.120 177 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 177 N C 1.890 177.442 175.510 0.069 0.000 1.024 177 N CA 1.455 54.595 53.050 0.150 0.000 0.852 177 N CB -0.268 38.373 38.487 0.256 0.000 1.003 177 N HN 0.171 nan 8.380 nan 0.000 0.424 178 I N 0.783 121.312 120.570 -0.068 0.000 2.179 178 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 178 I C 2.395 178.241 176.117 -0.452 0.000 1.088 178 I CA 0.927 62.087 61.300 -0.234 0.000 1.357 178 I CB -0.340 37.405 38.000 -0.426 0.000 1.051 178 I HN 0.176 nan 8.210 nan 0.000 0.409 179 A N -0.400 122.178 122.820 -0.403 0.000 1.930 179 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 179 A C 2.475 179.903 177.584 -0.261 0.000 1.175 179 A CA 2.086 53.871 52.037 -0.419 0.000 0.627 179 A CB -0.735 18.085 19.000 -0.301 0.000 0.815 179 A HN 0.394 nan 8.150 nan 0.000 0.443 180 S N -1.599 113.962 115.700 -0.231 0.000 2.348 180 S HA -0.177 4.293 4.470 -0.000 0.000 0.221 180 S C 1.909 176.292 174.600 -0.361 0.000 1.033 180 S CA 1.631 59.688 58.200 -0.239 0.000 1.010 180 S CB -0.526 62.565 63.200 -0.183 0.000 0.891 180 S HN 0.613 nan 8.310 nan 0.000 0.442 181 Y N 1.575 121.615 120.300 -0.433 0.000 2.242 181 Y HA 0.067 4.617 4.550 -0.000 0.000 0.291 181 Y C 2.680 178.240 175.900 -0.567 0.000 1.137 181 Y CA 0.846 58.586 58.100 -0.601 0.000 1.181 181 Y CB -0.650 37.214 38.460 -0.993 0.000 0.989 181 Y HN 0.377 nan 8.280 nan 0.000 0.527 182 A N -0.199 122.320 122.820 -0.502 0.000 1.902 182 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 182 A C 2.146 179.791 177.584 0.102 0.000 1.181 182 A CA 1.664 53.551 52.037 -0.251 0.000 0.623 182 A CB -1.037 17.649 19.000 -0.524 0.000 0.818 182 A HN 0.415 nan 8.150 nan 0.000 0.443 183 L N -0.751 120.519 121.223 0.079 0.000 2.046 183 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 183 L C 2.248 179.101 176.870 -0.029 0.000 1.077 183 L CA 2.056 56.910 54.840 0.023 0.000 0.747 183 L CB -0.688 41.244 42.059 -0.212 0.000 0.896 183 L HN 0.366 nan 8.230 nan 0.000 0.432 184 L N -1.320 119.853 121.223 -0.084 0.000 2.083 184 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 184 L C 2.375 179.287 176.870 0.070 0.000 1.083 184 L CA 1.691 56.507 54.840 -0.040 0.000 0.752 184 L CB -0.663 41.342 42.059 -0.090 0.000 0.899 184 L HN 0.113 nan 8.230 nan 0.000 0.433 185 V N -0.441 119.547 119.914 0.124 0.000 2.295 185 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 185 V C 2.564 178.712 176.094 0.090 0.000 1.049 185 V CA 2.026 64.430 62.300 0.174 0.000 1.024 185 V CB -0.970 30.956 31.823 0.172 0.000 0.648 185 V HN 0.571 nan 8.190 nan 0.000 0.447 186 H N -0.723 118.384 119.070 0.062 0.000 2.352 186 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 186 H C 2.394 177.734 175.328 0.020 0.000 1.097 186 H CA 2.170 58.252 56.048 0.057 0.000 1.311 186 H CB -0.099 29.707 29.762 0.073 0.000 1.377 186 H HN 0.385 nan 8.280 nan 0.000 0.504 187 M N -0.421 119.222 119.600 0.071 0.000 2.099 187 M HA -0.169 4.310 4.480 -0.000 0.000 0.262 187 M C 2.523 178.812 176.300 -0.018 0.000 1.067 187 M CA 1.306 56.553 55.300 -0.089 0.000 1.124 187 M CB -0.088 32.294 32.600 -0.363 0.000 1.353 187 M HN 0.143 nan 8.290 nan 0.000 0.410 188 M N 0.059 119.637 119.600 -0.037 0.000 2.117 188 M HA -0.122 4.358 4.480 -0.000 0.000 0.262 188 M C 2.529 178.795 176.300 -0.056 0.000 1.065 188 M CA 1.821 57.068 55.300 -0.087 0.000 1.114 188 M CB -1.296 31.193 32.600 -0.186 0.000 1.361 188 M HN 0.377 nan 8.290 nan 0.000 0.408 189 A N -0.288 122.522 122.820 -0.016 0.000 1.902 189 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 189 A C 2.133 179.725 177.584 0.013 0.000 1.181 189 A CA 1.907 53.939 52.037 -0.009 0.000 0.623 189 A CB -0.852 18.139 19.000 -0.015 0.000 0.818 189 A HN 0.618 nan 8.150 nan 0.000 0.443 190 Q N -1.071 118.760 119.800 0.053 0.000 2.050 190 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 190 Q C 2.118 178.150 176.000 0.054 0.000 0.980 190 Q CA 1.626 57.475 55.803 0.077 0.000 0.840 190 Q CB -0.143 28.686 28.738 0.151 0.000 0.898 190 Q HN 0.620 nan 8.270 nan 0.000 0.424 191 Q N -0.745 119.087 119.800 0.054 0.000 2.224 191 Q HA -0.102 4.238 4.340 -0.000 0.000 0.203 191 Q C 1.718 177.708 176.000 -0.017 0.000 0.970 191 Q CA 0.976 56.790 55.803 0.018 0.000 0.865 191 Q CB 0.007 28.748 28.738 0.005 0.000 0.922 191 Q HN 0.459 nan 8.270 nan 0.000 0.445 192 C N 0.803 120.087 119.300 -0.028 0.000 2.855 192 C HA 0.120 4.580 4.460 -0.000 0.000 0.279 192 C C 0.039 175.015 174.990 -0.024 0.000 1.270 192 C CA -0.691 58.303 59.018 -0.039 0.000 1.702 192 C CB -0.501 27.201 27.740 -0.063 0.000 1.949 192 C HN 0.450 nan 8.230 nan 0.000 0.618 193 D N 1.059 121.453 120.400 -0.011 0.000 2.723 193 D HA -0.147 4.493 4.640 -0.000 0.000 0.236 193 D C -0.283 176.013 176.300 -0.006 0.000 1.138 193 D CA 0.861 54.858 54.000 -0.005 0.000 0.676 193 D CB -1.061 39.734 40.800 -0.009 0.000 1.069 193 D HN 0.475 nan 8.370 nan 0.000 0.430 194 L N -0.083 121.137 121.223 -0.006 0.000 2.322 194 L HA 0.371 4.711 4.340 -0.000 0.000 0.269 194 L C 1.088 177.959 176.870 0.001 0.000 1.012 194 L CA -0.976 53.862 54.840 -0.004 0.000 0.815 194 L CB 1.455 43.508 42.059 -0.009 0.000 1.295 194 L HN -0.221 nan 8.230 nan 0.000 0.438 195 E N 0.734 120.937 120.200 0.004 0.000 2.312 195 E HA 0.292 4.642 4.350 -0.000 0.000 0.259 195 E C -0.674 175.918 176.600 -0.014 0.000 1.122 195 E CA -0.498 55.903 56.400 0.001 0.000 0.922 195 E CB 1.761 31.469 29.700 0.013 0.000 1.109 195 E HN 0.326 nan 8.360 nan 0.000 0.442 196 V N -1.264 118.620 119.914 -0.050 0.000 2.546 196 V HA 0.688 4.807 4.120 -0.000 0.000 0.284 196 V C 0.591 176.686 176.094 0.001 0.000 1.050 196 V CA -0.006 62.243 62.300 -0.084 0.000 0.981 196 V CB 0.973 32.612 31.823 -0.306 0.000 0.990 196 V HN 0.666 nan 8.190 nan 0.000 0.474 197 G N 3.195 112.025 108.800 0.050 0.000 3.365 197 G HA2 0.386 4.346 3.960 -0.000 0.000 0.185 197 G HA3 0.386 4.346 3.960 -0.000 0.000 0.185 197 G C -0.621 174.347 174.900 0.113 0.000 1.565 197 G CA -0.402 44.753 45.100 0.092 0.000 0.984 197 G HN 0.729 nan 8.290 nan 0.000 0.604 198 D N -0.312 120.171 120.400 0.138 0.000 2.181 198 D HA 0.371 5.011 4.640 -0.000 0.000 0.248 198 D C -1.353 175.092 176.300 0.242 0.000 1.020 198 D CA -0.243 53.852 54.000 0.158 0.000 0.891 198 D CB 2.413 43.263 40.800 0.084 0.000 1.187 198 D HN 0.126 nan 8.370 nan 0.000 0.443 199 F N 1.787 121.827 119.950 0.150 0.000 2.405 199 F HA 0.339 4.866 4.527 -0.000 0.000 0.355 199 F C -0.703 175.232 175.800 0.224 0.000 1.121 199 F CA -0.653 57.449 58.000 0.169 0.000 1.112 199 F CB 0.805 39.904 39.000 0.165 0.000 1.126 199 F HN -0.033 nan 8.300 nan 0.000 0.481 200 V N 6.842 126.473 119.914 -0.472 0.000 2.347 200 V HA 0.100 4.220 4.120 -0.000 0.000 0.280 200 V C -0.952 174.714 176.094 -0.714 0.000 1.021 200 V CA -0.671 61.369 62.300 -0.434 0.000 0.847 200 V CB 0.986 32.660 31.823 -0.249 0.000 0.990 200 V HN 0.813 nan 8.190 nan 0.000 0.444 201 W N 4.600 125.508 121.300 -0.652 0.000 2.391 201 W HA 0.632 5.292 4.660 -0.000 0.000 0.311 201 W C -0.095 176.284 176.519 -0.233 0.000 1.087 201 W CA -0.080 56.992 57.345 -0.455 0.000 1.209 201 W CB 1.564 30.939 29.460 -0.141 0.000 1.273 201 W HN 0.522 nan 8.180 nan 0.000 0.482 202 T N 4.978 118.948 114.554 -0.972 0.000 2.812 202 T HA 0.585 4.935 4.350 -0.000 0.000 0.282 202 T C -0.070 173.695 174.700 -1.558 0.000 0.990 202 T CA -0.486 61.074 62.100 -0.899 0.000 0.960 202 T CB 1.320 69.900 68.868 -0.480 0.000 0.948 202 T HN 0.576 nan 8.240 nan 0.000 0.438 203 G N 1.062 109.080 108.800 -1.302 0.000 2.400 203 G HA2 0.611 4.571 3.960 -0.000 0.000 0.333 203 G HA3 0.611 4.571 3.960 -0.000 0.000 0.333 203 G C 0.498 174.979 174.900 -0.698 0.000 1.143 203 G CA -0.553 43.919 45.100 -1.048 0.000 0.914 203 G HN 0.805 nan 8.290 nan 0.000 0.480 204 G N -0.123 108.323 108.800 -0.590 0.000 3.199 204 G HA2 0.171 4.131 3.960 -0.000 0.000 0.184 204 G HA3 0.171 4.131 3.960 -0.000 0.000 0.184 204 G C -0.089 174.865 174.900 0.089 0.000 1.974 204 G CA -0.041 44.894 45.100 -0.276 0.000 0.885 204 G HN 0.560 nan 8.290 nan 0.000 0.575 205 D N 1.383 121.975 120.400 0.321 0.000 2.359 205 D HA 0.265 4.905 4.640 -0.000 0.000 0.250 205 D C -0.585 175.892 176.300 0.296 0.000 1.264 205 D CA 0.281 54.495 54.000 0.356 0.000 0.911 205 D CB 0.119 41.090 40.800 0.284 0.000 1.056 205 D HN -0.027 nan 8.370 nan 0.000 0.499 206 T N 5.680 120.362 114.554 0.214 0.000 2.772 206 T HA 0.307 4.657 4.350 -0.000 0.000 0.288 206 T C -0.198 174.528 174.700 0.044 0.000 0.994 206 T CA -0.724 61.433 62.100 0.096 0.000 0.951 206 T CB 0.788 69.740 68.868 0.139 0.000 0.933 206 T HN 0.437 nan 8.240 nan 0.000 0.447 207 H N 1.822 120.888 119.070 -0.007 0.000 2.980 207 H HA 0.632 5.188 4.556 -0.000 0.000 0.367 207 H C -1.704 173.572 175.328 -0.088 0.000 1.206 207 H CA -1.322 54.663 56.048 -0.104 0.000 1.126 207 H CB 1.188 30.802 29.762 -0.247 0.000 1.838 207 H HN 0.342 nan 8.280 nan 0.000 0.552 208 L N 1.752 122.996 121.223 0.035 0.000 2.313 208 L HA 0.240 4.580 4.340 -0.000 0.000 0.283 208 L C -0.638 176.243 176.870 0.019 0.000 1.013 208 L CA -0.830 54.063 54.840 0.089 0.000 0.816 208 L CB 1.337 43.445 42.059 0.082 0.000 1.236 208 L HN 0.517 nan 8.230 nan 0.000 0.419 209 W N 1.628 122.959 121.300 0.051 0.000 2.181 209 W HA 0.028 4.688 4.660 -0.000 0.000 0.335 209 W C 1.787 178.226 176.519 -0.134 0.000 1.310 209 W CA 0.153 57.408 57.345 -0.151 0.000 1.226 209 W CB 0.696 29.832 29.460 -0.540 0.000 1.155 209 W HN 0.697 nan 8.180 nan 0.000 0.565 210 S N 0.794 116.584 115.700 0.150 0.000 2.400 210 S HA -0.288 4.182 4.470 -0.000 0.000 0.232 210 S C 1.173 175.824 174.600 0.085 0.000 1.025 210 S CA 1.513 59.769 58.200 0.093 0.000 0.993 210 S CB -0.446 62.804 63.200 0.084 0.000 0.808 210 S HN 0.655 nan 8.310 nan 0.000 0.478 211 N N 0.530 119.273 118.700 0.071 0.000 2.322 211 N HA 0.045 4.784 4.740 -0.000 0.000 0.216 211 N C 0.272 175.873 175.510 0.153 0.000 1.144 211 N CA -0.021 53.070 53.050 0.068 0.000 0.830 211 N CB -1.020 37.494 38.487 0.044 0.000 1.034 211 N HN 0.707 nan 8.380 nan 0.000 0.484 212 H N -0.894 118.193 119.070 0.029 0.000 2.784 212 H HA 0.302 4.858 4.556 -0.000 0.000 0.273 212 H C 1.055 176.297 175.328 -0.144 0.000 1.112 212 H CA -0.471 55.493 56.048 -0.140 0.000 1.162 212 H CB 0.659 30.375 29.762 -0.075 0.000 1.586 212 H HN 0.037 nan 8.280 nan 0.000 0.548 213 M N 0.459 120.113 119.600 0.090 0.000 2.156 213 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 213 M C 1.111 177.510 176.300 0.165 0.000 1.067 213 M CA 1.225 56.600 55.300 0.125 0.000 1.131 213 M CB -0.356 32.338 32.600 0.156 0.000 1.368 213 M HN 0.266 nan 8.290 nan 0.000 0.416 214 D N 0.265 120.713 120.400 0.081 0.000 2.144 214 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 214 D C 2.126 178.441 176.300 0.026 0.000 0.978 214 D CA 1.066 55.108 54.000 0.070 0.000 0.833 214 D CB -0.195 40.620 40.800 0.025 0.000 0.961 214 D HN 0.331 nan 8.370 nan 0.000 0.470 215 Q N -0.161 119.577 119.800 -0.102 0.000 2.084 215 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 215 Q C 2.201 178.150 176.000 -0.085 0.000 0.978 215 Q CA 1.531 57.210 55.803 -0.206 0.000 0.844 215 Q CB -0.465 27.854 28.738 -0.699 0.000 0.898 215 Q HN 0.178 nan 8.270 nan 0.000 0.426 216 T N -0.443 114.041 114.554 -0.116 0.000 2.708 216 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 216 T C 1.288 175.950 174.700 -0.062 0.000 1.037 216 T CA 1.706 63.801 62.100 -0.007 0.000 1.146 216 T CB -0.334 68.484 68.868 -0.083 0.000 0.865 216 T HN 0.409 nan 8.240 nan 0.000 0.435 217 H N 0.085 119.171 119.070 0.027 0.000 2.423 217 H HA 0.112 4.668 4.556 -0.000 0.000 0.297 217 H C 2.022 177.363 175.328 0.022 0.000 1.075 217 H CA 0.730 56.791 56.048 0.021 0.000 1.342 217 H CB -0.213 29.554 29.762 0.009 0.000 1.395 217 H HN 0.085 nan 8.280 nan 0.000 0.530 218 L N 0.806 122.105 121.223 0.126 0.000 2.012 218 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 218 L C 2.337 179.243 176.870 0.060 0.000 1.073 218 L CA 1.785 56.672 54.840 0.079 0.000 0.748 218 L CB -0.603 41.497 42.059 0.067 0.000 0.891 218 L HN 0.280 nan 8.230 nan 0.000 0.431 219 Q N -0.866 118.989 119.800 0.093 0.000 2.084 219 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 219 Q C 2.250 178.269 176.000 0.031 0.000 0.978 219 Q CA 1.776 57.630 55.803 0.085 0.000 0.844 219 Q CB -0.204 28.655 28.738 0.202 0.000 0.898 219 Q HN 0.599 nan 8.270 nan 0.000 0.426 220 L N 0.604 121.845 121.223 0.030 0.000 2.362 220 L HA -0.121 4.219 4.340 -0.000 0.000 0.219 220 L C 2.350 179.227 176.870 0.012 0.000 1.134 220 L CA 1.057 55.903 54.840 0.010 0.000 0.807 220 L CB -0.274 41.778 42.059 -0.013 0.000 0.927 220 L HN 0.309 nan 8.230 nan 0.000 0.447 221 S N -0.901 114.806 115.700 0.012 0.000 2.561 221 S HA 0.018 4.488 4.470 -0.000 0.000 0.225 221 S C 0.923 175.498 174.600 -0.043 0.000 0.977 221 S CA -0.173 58.027 58.200 0.001 0.000 0.926 221 S CB -0.058 63.150 63.200 0.013 0.000 0.769 221 S HN 0.321 nan 8.310 nan 0.000 0.533 222 R N 1.047 121.486 120.500 -0.102 0.000 2.540 222 R HA 0.530 4.870 4.340 -0.000 0.000 0.287 222 R C -0.808 175.414 176.300 -0.130 0.000 0.980 222 R CA -0.658 55.297 56.100 -0.242 0.000 0.966 222 R CB 0.829 30.784 30.300 -0.576 0.000 1.106 222 R HN 0.179 nan 8.270 nan 0.000 0.480 223 E N 3.073 123.248 120.200 -0.041 0.000 2.229 223 E HA 0.200 4.550 4.350 -0.000 0.000 0.283 223 E C -2.334 174.363 176.600 0.163 0.000 1.030 223 E CA -2.212 54.234 56.400 0.076 0.000 0.836 223 E CB 0.863 30.627 29.700 0.108 0.000 1.068 223 E HN 0.163 nan 8.360 nan 0.000 0.401 224 P HA 0.009 nan 4.420 nan 0.000 0.265 224 P C -0.700 176.680 177.300 0.134 0.000 1.187 224 P CA 0.372 63.556 63.100 0.140 0.000 0.766 224 P CB 0.551 32.316 31.700 0.109 0.000 0.820 225 R N 3.229 123.801 120.500 0.120 0.000 2.607 225 R HA 0.492 4.832 4.340 -0.000 0.000 0.261 225 R C -2.072 174.268 176.300 0.066 0.000 1.051 225 R CA -1.873 54.264 56.100 0.062 0.000 1.110 225 R CB -0.341 29.954 30.300 -0.008 0.000 1.158 225 R HN 0.346 nan 8.270 nan 0.000 0.543 226 P HA -0.016 nan 4.420 nan 0.000 0.266 226 P C -0.514 176.838 177.300 0.087 0.000 1.195 226 P CA 0.167 63.304 63.100 0.062 0.000 0.768 226 P CB 0.412 32.140 31.700 0.047 0.000 0.838 227 L N 4.764 126.045 121.223 0.097 0.000 2.485 227 L HA 0.162 4.502 4.340 -0.000 0.000 0.275 227 L C -1.458 175.489 176.870 0.127 0.000 1.207 227 L CA -1.495 53.415 54.840 0.117 0.000 0.855 227 L CB -0.055 42.068 42.059 0.107 0.000 1.114 227 L HN 0.327 nan 8.230 nan 0.000 0.485 228 P HA 0.182 nan 4.420 nan 0.000 0.277 228 P C -1.325 176.038 177.300 0.105 0.000 1.276 228 P CA -0.490 62.689 63.100 0.131 0.000 0.788 228 P CB 0.814 32.594 31.700 0.134 0.000 1.114 229 K N 0.334 120.756 120.400 0.036 0.000 2.324 229 K HA 0.463 4.783 4.320 -0.000 0.000 0.253 229 K C -0.645 175.886 176.600 -0.115 0.000 0.932 229 K CA -0.984 55.310 56.287 0.013 0.000 0.799 229 K CB 1.529 34.039 32.500 0.017 0.000 1.154 229 K HN 0.350 nan 8.250 nan 0.000 0.425 230 L N 3.843 124.954 121.223 -0.186 0.000 2.275 230 L HA 0.425 4.765 4.340 -0.000 0.000 0.288 230 L C -0.894 175.846 176.870 -0.216 0.000 1.046 230 L CA -0.330 54.278 54.840 -0.386 0.000 0.805 230 L CB 0.502 42.121 42.059 -0.734 0.000 1.193 230 L HN 0.420 nan 8.230 nan 0.000 0.426 231 I N 6.919 127.385 120.570 -0.174 0.000 2.389 231 I HA 0.350 4.520 4.170 -0.000 0.000 0.288 231 I C -0.097 175.966 176.117 -0.091 0.000 0.999 231 I CA -0.434 60.807 61.300 -0.097 0.000 1.129 231 I CB 1.376 39.328 38.000 -0.081 0.000 1.288 231 I HN 0.530 nan 8.210 nan 0.000 0.444 232 I N 6.317 126.853 120.570 -0.057 0.000 2.331 232 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 232 I C 1.015 177.073 176.117 -0.099 0.000 0.998 232 I CA -0.364 60.883 61.300 -0.089 0.000 1.267 232 I CB 1.216 39.217 38.000 0.001 0.000 1.386 232 I HN 0.499 nan 8.210 nan 0.000 0.476 233 K N 5.228 125.534 120.400 -0.158 0.000 2.358 233 K HA 0.276 4.596 4.320 -0.000 0.000 0.197 233 K C 0.256 176.787 176.600 -0.115 0.000 1.025 233 K CA -0.046 56.168 56.287 -0.121 0.000 1.104 233 K CB 0.639 33.063 32.500 -0.126 0.000 0.855 233 K HN 0.470 nan 8.250 nan 0.000 0.531 234 R N 0.823 121.242 120.500 -0.134 0.000 2.663 234 R HA 0.185 4.525 4.340 -0.000 0.000 0.267 234 R C -1.884 174.328 176.300 -0.147 0.000 1.038 234 R CA -0.712 55.304 56.100 -0.140 0.000 0.886 234 R CB 1.407 31.599 30.300 -0.180 0.000 1.249 234 R HN -0.160 nan 8.270 nan 0.000 0.463 235 K N 4.045 124.363 120.400 -0.137 0.000 2.347 235 K HA 0.399 4.719 4.320 -0.000 0.000 0.262 235 K C -2.334 174.131 176.600 -0.224 0.000 1.052 235 K CA -1.821 54.378 56.287 -0.147 0.000 0.946 235 K CB 1.204 33.663 32.500 -0.069 0.000 1.220 235 K HN 0.305 nan 8.250 nan 0.000 0.450 236 P HA -0.029 nan 4.420 nan 0.000 0.271 236 P C 0.299 177.464 177.300 -0.224 0.000 1.233 236 P CA -0.230 62.642 63.100 -0.379 0.000 0.789 236 P CB 0.635 31.925 31.700 -0.684 0.000 0.951 237 E N -0.328 119.787 120.200 -0.142 0.000 2.347 237 E HA -0.038 4.312 4.350 -0.000 0.000 0.196 237 E C 0.308 176.877 176.600 -0.051 0.000 1.008 237 E CA 0.657 57.013 56.400 -0.074 0.000 0.852 237 E CB -0.155 29.521 29.700 -0.040 0.000 0.783 237 E HN 0.395 nan 8.360 nan 0.000 0.505 238 S N -0.773 114.889 115.700 -0.063 0.000 2.596 238 S HA 0.308 4.778 4.470 -0.000 0.000 0.270 238 S C 0.337 174.899 174.600 -0.063 0.000 1.155 238 S CA -0.709 57.465 58.200 -0.044 0.000 0.827 238 S CB 1.111 64.342 63.200 0.052 0.000 1.130 238 S HN -0.033 nan 8.310 nan 0.000 0.467 239 I N 0.824 121.280 120.570 -0.188 0.000 2.700 239 I HA 0.138 4.308 4.170 -0.000 0.000 0.261 239 I C 0.627 176.652 176.117 -0.153 0.000 1.219 239 I CA 1.192 62.394 61.300 -0.164 0.000 1.463 239 I CB -0.599 37.118 38.000 -0.471 0.000 1.092 239 I HN 0.657 nan 8.210 nan 0.000 0.452 240 F N -0.333 119.741 119.950 0.207 0.000 2.765 240 F HA 0.196 4.723 4.527 -0.000 0.000 0.302 240 F C 1.280 177.175 175.800 0.158 0.000 1.111 240 F CA -0.057 58.050 58.000 0.179 0.000 1.359 240 F CB -0.379 38.692 39.000 0.119 0.000 1.097 240 F HN 0.061 nan 8.300 nan 0.000 0.577 241 D N -1.389 119.140 120.400 0.215 0.000 2.462 241 D HA 0.054 4.694 4.640 -0.000 0.000 0.221 241 D C -0.078 176.219 176.300 -0.004 0.000 1.173 241 D CA 0.023 54.077 54.000 0.090 0.000 0.831 241 D CB -0.118 40.680 40.800 -0.003 0.000 1.001 241 D HN 0.134 nan 8.370 nan 0.000 0.499 242 Y N 0.950 121.301 120.300 0.084 0.000 2.314 242 Y HA 0.286 4.836 4.550 -0.000 0.000 0.334 242 Y C 1.313 177.279 175.900 0.111 0.000 1.266 242 Y CA 0.040 58.174 58.100 0.056 0.000 1.391 242 Y CB 0.952 39.495 38.460 0.139 0.000 1.306 242 Y HN -0.429 nan 8.280 nan 0.000 0.558 243 R N 1.100 121.722 120.500 0.203 0.000 2.854 243 R HA 0.212 4.552 4.340 -0.000 0.000 0.271 243 R C 0.376 176.835 176.300 0.265 0.000 0.994 243 R CA -0.838 55.397 56.100 0.225 0.000 0.945 243 R CB 1.047 31.424 30.300 0.129 0.000 1.194 243 R HN 0.743 nan 8.270 nan 0.000 0.476 244 F N 1.861 121.911 119.950 0.165 0.000 2.120 244 F HA -0.235 4.292 4.527 -0.000 0.000 0.300 244 F C 1.349 177.219 175.800 0.116 0.000 1.095 244 F CA 1.946 60.014 58.000 0.113 0.000 1.249 244 F CB 0.346 39.321 39.000 -0.042 0.000 0.995 244 F HN 0.603 nan 8.300 nan 0.000 0.480 245 E N 0.039 120.316 120.200 0.128 0.000 2.478 245 E HA -0.130 4.220 4.350 -0.000 0.000 0.198 245 E C 1.435 177.938 176.600 -0.163 0.000 1.046 245 E CA 0.799 57.195 56.400 -0.007 0.000 0.870 245 E CB -0.376 29.375 29.700 0.086 0.000 0.818 245 E HN 0.435 nan 8.360 nan 0.000 0.527 246 D N -0.415 119.810 120.400 -0.292 0.000 2.348 246 D HA -0.051 4.589 4.640 -0.000 0.000 0.216 246 D C -0.308 175.598 176.300 -0.656 0.000 0.970 246 D CA 0.631 54.334 54.000 -0.494 0.000 0.889 246 D CB 0.101 40.525 40.800 -0.626 0.000 0.912 246 D HN 0.162 nan 8.370 nan 0.000 0.524 247 F N 0.392 120.192 119.950 -0.250 0.000 2.469 247 F HA 0.375 4.902 4.527 -0.000 0.000 0.332 247 F C 0.499 176.084 175.800 -0.359 0.000 1.103 247 F CA -1.040 56.762 58.000 -0.330 0.000 0.979 247 F CB 1.922 40.653 39.000 -0.449 0.000 1.137 247 F HN -0.379 nan 8.300 nan 0.000 0.463 248 E N 3.025 123.143 120.200 -0.137 0.000 2.256 248 E HA 0.452 4.802 4.350 -0.000 0.000 0.268 248 E C -1.646 174.821 176.600 -0.221 0.000 0.877 248 E CA -0.633 55.663 56.400 -0.174 0.000 0.757 248 E CB 1.521 31.145 29.700 -0.126 0.000 1.183 248 E HN 0.471 nan 8.360 nan 0.000 0.418 249 I N 3.926 124.348 120.570 -0.246 0.000 2.315 249 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 249 I C -0.196 175.847 176.117 -0.124 0.000 1.006 249 I CA -0.425 60.719 61.300 -0.261 0.000 1.265 249 I CB 1.300 39.077 38.000 -0.372 0.000 1.387 249 I HN 0.619 nan 8.210 nan 0.000 0.475 250 E N 3.626 123.774 120.200 -0.087 0.000 2.202 250 E HA 0.435 4.785 4.350 -0.000 0.000 0.272 250 E C 0.644 177.256 176.600 0.021 0.000 0.951 250 E CA -0.311 56.074 56.400 -0.026 0.000 0.813 250 E CB 1.859 31.542 29.700 -0.029 0.000 1.151 250 E HN 0.811 nan 8.360 nan 0.000 0.398 251 G N 2.417 111.241 108.800 0.039 0.000 2.176 251 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.252 251 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.252 251 G C -0.346 174.622 174.900 0.113 0.000 1.024 251 G CA 0.409 45.541 45.100 0.054 0.000 0.755 251 G HN 0.424 nan 8.290 nan 0.000 0.507 252 Y N 1.198 121.478 120.300 -0.034 0.000 2.425 252 Y HA 0.537 5.087 4.550 -0.000 0.000 0.347 252 Y C 0.021 175.901 175.900 -0.034 0.000 0.976 252 Y CA -1.552 56.529 58.100 -0.032 0.000 1.190 252 Y CB 1.318 39.752 38.460 -0.045 0.000 1.136 252 Y HN 0.116 nan 8.280 nan 0.000 0.517 253 D N 8.681 128.895 120.400 -0.309 0.000 2.607 253 D HA 0.286 4.926 4.640 -0.000 0.000 0.318 253 D C -2.923 173.120 176.300 -0.428 0.000 1.212 253 D CA -2.002 51.808 54.000 -0.316 0.000 0.861 253 D CB 0.628 41.328 40.800 -0.166 0.000 1.064 253 D HN 0.262 nan 8.370 nan 0.000 0.500 254 P HA 0.138 nan 4.420 nan 0.000 0.276 254 P C 0.157 177.297 177.300 -0.267 0.000 1.244 254 P CA -0.307 62.516 63.100 -0.462 0.000 0.801 254 P CB 1.012 32.359 31.700 -0.590 0.000 1.006 255 H N 0.306 119.306 119.070 -0.117 0.000 2.730 255 H HA 0.127 4.682 4.556 -0.000 0.000 0.376 255 H C -1.740 173.562 175.328 -0.044 0.000 1.299 255 H CA -0.672 55.342 56.048 -0.056 0.000 1.447 255 H CB -0.661 29.092 29.762 -0.015 0.000 1.493 255 H HN 0.297 nan 8.280 nan 0.000 0.619 256 P HA -0.017 nan 4.420 nan 0.000 0.267 256 P C 0.285 177.634 177.300 0.080 0.000 1.200 256 P CA -0.027 63.115 63.100 0.070 0.000 0.772 256 P CB 0.270 32.010 31.700 0.067 0.000 0.855 257 G N 1.909 110.750 108.800 0.068 0.000 2.559 257 G HA2 0.296 4.256 3.960 -0.000 0.000 0.235 257 G HA3 0.296 4.256 3.960 -0.000 0.000 0.235 257 G C -0.513 174.446 174.900 0.098 0.000 1.266 257 G CA -0.304 44.846 45.100 0.082 0.000 0.847 257 G HN 0.431 nan 8.290 nan 0.000 0.583 258 I N 1.181 121.834 120.570 0.138 0.000 2.439 258 I HA 0.224 4.394 4.170 -0.000 0.000 0.283 258 I C 0.071 176.312 176.117 0.207 0.000 1.023 258 I CA -0.648 60.761 61.300 0.181 0.000 1.100 258 I CB 1.951 40.126 38.000 0.292 0.000 1.238 258 I HN 0.344 nan 8.210 nan 0.000 0.445 259 K N 4.947 125.416 120.400 0.115 0.000 2.270 259 K HA 0.750 5.070 4.320 -0.000 0.000 0.276 259 K C -0.322 176.311 176.600 0.056 0.000 1.023 259 K CA -0.315 56.024 56.287 0.086 0.000 0.955 259 K CB 1.452 33.976 32.500 0.040 0.000 0.975 259 K HN 0.699 nan 8.250 nan 0.000 0.471 260 A N 3.387 126.239 122.820 0.055 0.000 2.547 260 A HA 0.490 4.810 4.320 -0.000 0.000 0.297 260 A C -2.715 174.887 177.584 0.029 0.000 1.056 260 A CA -1.363 50.651 52.037 -0.038 0.000 0.688 260 A CB 1.137 19.939 19.000 -0.331 0.000 1.282 260 A HN 0.527 nan 8.150 nan 0.000 0.400 261 P HA 0.373 nan 4.420 nan 0.000 0.280 261 P C -0.365 177.000 177.300 0.108 0.000 1.244 261 P CA -0.173 62.964 63.100 0.062 0.000 0.784 261 P CB 1.500 33.215 31.700 0.025 0.000 0.913 262 V N 2.701 122.628 119.914 0.022 0.000 2.649 262 V HA 0.455 4.575 4.120 -0.000 0.000 0.292 262 V C 0.181 176.187 176.094 -0.146 0.000 1.055 262 V CA -0.504 61.789 62.300 -0.010 0.000 1.023 262 V CB 0.808 32.676 31.823 0.075 0.000 0.992 262 V HN 0.800 nan 8.190 nan 0.000 0.480 263 A N 7.610 130.198 122.820 -0.386 0.000 2.309 263 A HA 0.608 4.928 4.320 -0.000 0.000 0.290 263 A C -0.063 177.466 177.584 -0.091 0.000 1.206 263 A CA -0.390 51.356 52.037 -0.486 0.000 0.850 263 A CB -0.002 18.208 19.000 -1.318 0.000 1.118 263 A HN 0.808 nan 8.150 nan 0.000 0.523 264 I N 0.000 120.556 120.570 -0.024 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 61.361 61.300 0.102 0.000 1.566 264 I CB 0.000 37.888 38.000 -0.187 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494