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 1fp6_1_B DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIMEVEDES IVGKTAEEV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.478 177.584 -0.176 0.000 1.274 1 A CA 0.000 51.971 52.037 -0.109 0.000 0.836 1 A CB 0.000 18.949 19.000 -0.086 0.000 0.831 2 M N 2.162 121.679 119.600 -0.138 0.000 2.268 2 M HA 0.301 4.779 4.480 -0.004 0.000 0.349 2 M C -0.495 175.716 176.300 -0.149 0.000 1.485 2 M CA 0.430 55.635 55.300 -0.158 0.000 1.094 2 M CB 0.103 32.670 32.600 -0.055 0.000 1.843 2 M HN 0.416 nan 8.290 nan 0.000 0.460 3 R N 4.204 124.557 120.500 -0.245 0.000 2.387 3 R HA 0.354 4.692 4.340 -0.004 0.000 0.314 3 R C -1.042 175.251 176.300 -0.011 0.000 0.958 3 R CA -0.570 55.457 56.100 -0.121 0.000 0.846 3 R CB 1.671 31.879 30.300 -0.154 0.000 1.147 3 R HN 0.659 nan 8.270 nan 0.000 0.447 4 Q N 2.419 122.242 119.800 0.038 0.000 2.307 4 Q HA 0.399 4.737 4.340 -0.004 0.000 0.262 4 Q C -0.882 175.165 176.000 0.078 0.000 0.961 4 Q CA -0.561 55.287 55.803 0.075 0.000 0.882 4 Q CB 2.015 30.859 28.738 0.177 0.000 1.264 4 Q HN 0.597 nan 8.270 nan 0.000 0.446 5 C N 1.295 120.567 119.300 -0.046 0.000 2.779 5 C HA 0.980 5.438 4.460 -0.004 0.000 0.314 5 C C -0.362 174.726 174.990 0.163 0.000 1.231 5 C CA -0.703 58.294 59.018 -0.035 0.000 1.652 5 C CB 1.560 29.027 27.740 -0.454 0.000 2.198 5 C HN 0.883 nan 8.230 nan 0.000 0.483 6 A N 1.596 124.613 122.820 0.329 0.000 2.459 6 A HA 0.781 5.098 4.320 -0.004 0.000 0.296 6 A C -1.290 176.573 177.584 0.464 0.000 1.039 6 A CA -0.251 52.039 52.037 0.422 0.000 0.698 6 A CB 0.702 19.971 19.000 0.449 0.000 1.261 6 A HN 0.699 nan 8.150 nan 0.000 0.405 7 I N 2.925 123.720 120.570 0.375 0.000 2.328 7 I HA 0.345 4.512 4.170 -0.004 0.000 0.287 7 I C -0.952 175.273 176.117 0.180 0.000 1.012 7 I CA -0.147 61.347 61.300 0.323 0.000 1.195 7 I CB 0.136 38.285 38.000 0.247 0.000 1.350 7 I HN 0.616 nan 8.210 nan 0.000 0.464 8 Y N 3.570 123.945 120.300 0.126 0.000 2.567 8 Y HA 0.833 5.382 4.550 -0.002 0.000 0.333 8 Y C 0.893 176.819 175.900 0.042 0.000 1.106 8 Y CA -0.424 57.716 58.100 0.067 0.000 1.157 8 Y CB 2.231 40.716 38.460 0.043 0.000 1.277 8 Y HN 0.682 nan 8.280 nan 0.000 0.490 9 G N 0.950 109.865 108.800 0.191 0.000 2.339 9 G HA2 0.140 4.097 3.960 -0.004 0.000 0.302 9 G HA3 0.140 4.097 3.960 -0.004 0.000 0.302 9 G C -1.781 173.144 174.900 0.042 0.000 1.425 9 G CA -1.283 43.878 45.100 0.101 0.000 0.899 9 G HN 0.547 nan 8.290 nan 0.000 0.619 10 K N -0.093 120.326 120.400 0.033 0.000 2.455 10 K HA 0.378 4.696 4.320 -0.004 0.000 0.269 10 K C 0.939 177.537 176.600 -0.002 0.000 0.972 10 K CA 0.418 56.715 56.287 0.017 0.000 0.938 10 K CB 0.162 32.684 32.500 0.037 0.000 0.931 10 K HN 0.953 nan 8.250 nan 0.000 0.507 11 G N 0.656 109.448 108.800 -0.014 0.000 2.356 11 G HA2 0.376 4.334 3.960 -0.004 0.000 0.273 11 G HA3 0.376 4.334 3.960 -0.004 0.000 0.273 11 G C 0.726 175.621 174.900 -0.008 0.000 1.213 11 G CA 0.179 45.266 45.100 -0.021 0.000 0.955 11 G HN 0.958 nan 8.290 nan 0.000 0.454 12 G N 1.887 110.681 108.800 -0.010 0.000 2.157 12 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.239 12 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.239 12 G C 1.032 175.930 174.900 -0.003 0.000 0.982 12 G CA 0.514 45.610 45.100 -0.007 0.000 0.650 12 G HN 1.207 nan 8.290 nan 0.000 0.527 13 I N -1.306 119.265 120.570 0.002 0.000 2.830 13 I HA 0.499 4.666 4.170 -0.004 0.000 0.263 13 I C 1.803 177.920 176.117 -0.001 0.000 1.230 13 I CA 0.849 62.152 61.300 0.005 0.000 1.480 13 I CB -0.251 37.759 38.000 0.017 0.000 1.095 13 I HN 1.415 nan 8.210 nan 0.000 0.455 14 G N 1.846 110.644 108.800 -0.003 0.000 2.455 14 G HA2 -0.191 3.766 3.960 -0.004 0.000 0.169 14 G HA3 -0.191 3.766 3.960 -0.004 0.000 0.169 14 G C 0.669 175.564 174.900 -0.008 0.000 1.074 14 G CA 0.131 45.226 45.100 -0.008 0.000 0.796 14 G HN 0.621 nan 8.290 nan 0.000 0.489 15 K N -1.191 119.205 120.400 -0.007 0.000 2.361 15 K HA 0.279 4.596 4.320 -0.004 0.000 0.196 15 K C 1.988 178.568 176.600 -0.034 0.000 1.039 15 K CA 1.130 57.415 56.287 -0.004 0.000 1.001 15 K CB 0.131 32.643 32.500 0.019 0.000 0.795 15 K HN 0.146 nan 8.250 nan 0.000 0.495 16 S N 1.068 116.742 115.700 -0.045 0.000 2.406 16 S HA -0.042 4.425 4.470 -0.004 0.000 0.224 16 S C 1.747 176.282 174.600 -0.108 0.000 1.030 16 S CA 1.244 59.405 58.200 -0.066 0.000 0.958 16 S CB -0.116 63.053 63.200 -0.052 0.000 0.811 16 S HN 0.393 nan 8.310 nan 0.000 0.489 17 T N 1.979 116.472 114.554 -0.103 0.000 2.737 17 T HA -0.079 4.269 4.350 -0.004 0.000 0.265 17 T C 2.033 176.580 174.700 -0.254 0.000 1.038 17 T CA 1.700 63.709 62.100 -0.150 0.000 1.144 17 T CB -0.630 68.191 68.868 -0.078 0.000 0.866 17 T HN 0.388 nan 8.240 nan 0.000 0.434 18 T N 1.775 116.234 114.554 -0.158 0.000 2.777 18 T HA -0.089 4.258 4.350 -0.004 0.000 0.266 18 T C 2.284 176.823 174.700 -0.269 0.000 1.040 18 T CA 1.552 63.554 62.100 -0.163 0.000 1.141 18 T CB -0.593 68.266 68.868 -0.015 0.000 0.868 18 T HN 0.391 nan 8.240 nan 0.000 0.444 19 T N 2.103 116.523 114.554 -0.223 0.000 2.812 19 T HA -0.061 4.287 4.350 -0.004 0.000 0.264 19 T C 2.149 176.636 174.700 -0.355 0.000 1.042 19 T CA 0.975 62.896 62.100 -0.298 0.000 1.140 19 T CB -0.215 68.554 68.868 -0.165 0.000 0.870 19 T HN 0.435 nan 8.240 nan 0.000 0.445 20 Q N 0.741 120.370 119.800 -0.285 0.000 2.123 20 Q HA -0.019 4.318 4.340 -0.004 0.000 0.199 20 Q C 2.168 177.972 176.000 -0.327 0.000 0.966 20 Q CA 1.154 56.802 55.803 -0.259 0.000 0.845 20 Q CB -0.160 28.461 28.738 -0.196 0.000 0.907 20 Q HN 0.530 nan 8.270 nan 0.000 0.439 21 N N 0.204 118.613 118.700 -0.485 0.000 2.188 21 N HA -0.132 4.605 4.740 -0.004 0.000 0.184 21 N C 1.517 176.744 175.510 -0.472 0.000 1.018 21 N CA 0.581 53.251 53.050 -0.634 0.000 0.858 21 N CB 0.018 37.650 38.487 -1.425 0.000 0.989 21 N HN 0.107 nan 8.380 nan 0.000 0.426 22 L N 0.201 121.148 121.223 -0.461 0.000 2.056 22 L HA 0.007 4.345 4.340 -0.004 0.000 0.207 22 L C 1.636 178.272 176.870 -0.391 0.000 1.078 22 L CA 1.439 56.054 54.840 -0.376 0.000 0.749 22 L CB -0.505 41.287 42.059 -0.444 0.000 0.901 22 L HN -0.042 nan 8.230 nan 0.000 0.433 23 V N 0.300 119.950 119.914 -0.439 0.000 2.548 23 V HA -0.152 3.966 4.120 -0.004 0.000 0.249 23 V C 2.823 178.840 176.094 -0.129 0.000 1.055 23 V CA 1.317 63.418 62.300 -0.331 0.000 1.065 23 V CB -1.101 30.532 31.823 -0.317 0.000 0.681 23 V HN 0.611 nan 8.190 nan 0.000 0.462 24 A N 0.048 122.814 122.820 -0.091 0.000 1.930 24 A HA -0.051 4.266 4.320 -0.004 0.000 0.217 24 A C 2.379 180.032 177.584 0.115 0.000 1.175 24 A CA 1.831 53.926 52.037 0.097 0.000 0.627 24 A CB -0.557 18.423 19.000 -0.034 0.000 0.815 24 A HN 0.542 nan 8.150 nan 0.000 0.443 25 A N -0.387 122.424 122.820 -0.015 0.000 1.968 25 A HA 0.089 4.406 4.320 -0.004 0.000 0.217 25 A C 2.098 179.676 177.584 -0.011 0.000 1.169 25 A CA 1.206 53.244 52.037 0.001 0.000 0.638 25 A CB -0.462 18.516 19.000 -0.036 0.000 0.812 25 A HN 0.458 nan 8.150 nan 0.000 0.446 26 L N -0.909 120.278 121.223 -0.059 0.000 2.093 26 L HA -0.134 4.203 4.340 -0.004 0.000 0.208 26 L C 3.026 179.906 176.870 0.018 0.000 1.085 26 L CA 0.956 55.773 54.840 -0.039 0.000 0.755 26 L CB -0.470 41.529 42.059 -0.099 0.000 0.904 26 L HN 0.424 nan 8.230 nan 0.000 0.435 27 A N -0.376 122.452 122.820 0.012 0.000 1.969 27 A HA -0.222 4.096 4.320 -0.004 0.000 0.218 27 A C 2.219 179.784 177.584 -0.032 0.000 1.169 27 A CA 1.437 53.464 52.037 -0.017 0.000 0.635 27 A CB -0.404 18.557 19.000 -0.064 0.000 0.810 27 A HN 0.440 nan 8.150 nan 0.000 0.445 28 E N -0.227 119.988 120.200 0.024 0.000 2.418 28 E HA -0.078 4.270 4.350 -0.004 0.000 0.197 28 E C 1.306 177.923 176.600 0.028 0.000 1.026 28 E CA 1.010 57.436 56.400 0.043 0.000 0.862 28 E CB -0.131 29.644 29.700 0.124 0.000 0.799 28 E HN 0.807 nan 8.360 nan 0.000 0.518 29 M N -3.231 116.384 119.600 0.026 0.000 2.778 29 M HA 0.451 4.929 4.480 -0.004 0.000 0.359 29 M C 0.791 177.114 176.300 0.037 0.000 1.216 29 M CA 0.307 55.624 55.300 0.030 0.000 0.935 29 M CB 1.039 33.658 32.600 0.032 0.000 1.330 29 M HN 0.041 nan 8.290 nan 0.000 0.516 30 G N 1.126 109.940 108.800 0.024 0.000 2.179 30 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.260 30 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.260 30 G C -0.178 174.747 174.900 0.042 0.000 0.977 30 G CA -0.132 44.980 45.100 0.022 0.000 0.641 30 G HN 0.458 nan 8.290 nan 0.000 0.533 31 K N 0.855 121.303 120.400 0.081 0.000 2.339 31 K HA 0.301 4.619 4.320 -0.004 0.000 0.286 31 K C 0.384 177.051 176.600 0.111 0.000 1.050 31 K CA -0.422 55.951 56.287 0.143 0.000 0.956 31 K CB 1.438 34.109 32.500 0.285 0.000 0.990 31 K HN 0.382 nan 8.250 nan 0.000 0.475 32 K N 2.815 123.270 120.400 0.092 0.000 2.316 32 K HA 0.197 4.515 4.320 -0.004 0.000 0.289 32 K C -0.821 175.843 176.600 0.106 0.000 1.070 32 K CA -0.307 56.015 56.287 0.058 0.000 0.928 32 K CB 0.460 32.973 32.500 0.021 0.000 1.039 32 K HN 0.237 nan 8.250 nan 0.000 0.480 33 V N 5.215 125.185 119.914 0.094 0.000 2.876 33 V HA 0.454 4.571 4.120 -0.004 0.000 0.312 33 V C -0.533 175.595 176.094 0.057 0.000 1.085 33 V CA -1.023 61.360 62.300 0.138 0.000 0.945 33 V CB 1.921 33.854 31.823 0.183 0.000 1.017 33 V HN 0.846 nan 8.190 nan 0.000 0.428 34 M N 4.375 124.002 119.600 0.044 0.000 2.321 34 M HA 0.641 5.118 4.480 -0.004 0.000 0.315 34 M C -1.785 174.502 176.300 -0.022 0.000 1.052 34 M CA -0.526 54.753 55.300 -0.035 0.000 0.936 34 M CB 1.599 34.116 32.600 -0.138 0.000 1.639 34 M HN 0.593 nan 8.290 nan 0.000 0.433 35 I N 5.202 125.757 120.570 -0.024 0.000 2.321 35 I HA 0.329 4.496 4.170 -0.004 0.000 0.291 35 I C -0.787 175.303 176.117 -0.045 0.000 0.998 35 I CA -0.850 60.443 61.300 -0.010 0.000 1.227 35 I CB 1.639 39.635 38.000 -0.006 0.000 1.368 35 I HN 0.371 nan 8.210 nan 0.000 0.466 36 V N 5.894 125.766 119.914 -0.070 0.000 2.311 36 V HA 0.347 4.464 4.120 -0.004 0.000 0.275 36 V C 0.799 176.949 176.094 0.092 0.000 1.022 36 V CA -0.651 61.654 62.300 0.009 0.000 0.830 36 V CB 1.136 32.979 31.823 0.033 0.000 1.012 36 V HN 0.896 nan 8.190 nan 0.000 0.452 37 G N 2.997 111.839 108.800 0.070 0.000 2.356 37 G HA2 0.254 4.212 3.960 -0.004 0.000 0.273 37 G HA3 0.254 4.212 3.960 -0.004 0.000 0.273 37 G C 0.327 175.290 174.900 0.104 0.000 1.213 37 G CA -0.150 44.993 45.100 0.072 0.000 0.955 37 G HN 0.844 nan 8.290 nan 0.000 0.454 38 C N 3.071 122.444 119.300 0.122 0.000 2.548 38 C HA 0.287 4.744 4.460 -0.004 0.000 0.297 38 C C 0.300 175.415 174.990 0.209 0.000 1.422 38 C CA -0.914 58.197 59.018 0.155 0.000 1.785 38 C CB -1.244 26.591 27.740 0.157 0.000 2.593 38 C HN 0.711 nan 8.230 nan 0.000 0.545 39 D N 1.173 121.660 120.400 0.145 0.000 2.505 39 D HA 0.249 4.886 4.640 -0.004 0.000 0.249 39 D C -1.674 174.707 176.300 0.135 0.000 1.082 39 D CA -1.468 52.610 54.000 0.130 0.000 0.839 39 D CB 2.660 43.477 40.800 0.029 0.000 1.317 39 D HN -0.027 nan 8.370 nan 0.000 0.497 40 P HA -0.107 nan 4.420 nan 0.000 0.221 40 P C 0.092 177.431 177.300 0.065 0.000 1.145 40 P CA 0.630 63.803 63.100 0.122 0.000 0.795 40 P CB 0.359 32.156 31.700 0.160 0.000 0.775 41 K N 0.820 121.247 120.400 0.045 0.000 2.402 41 K HA 0.267 4.584 4.320 -0.004 0.000 0.285 41 K C 0.580 177.193 176.600 0.022 0.000 1.054 41 K CA -0.135 56.166 56.287 0.023 0.000 1.001 41 K CB 0.309 32.814 32.500 0.009 0.000 0.946 41 K HN -0.047 nan 8.250 nan 0.000 0.473 42 A N 4.010 126.840 122.820 0.017 0.000 3.105 42 A HA 0.015 4.333 4.320 -0.004 0.000 0.272 42 A C 0.153 177.739 177.584 0.004 0.000 1.466 42 A CA -0.182 51.863 52.037 0.014 0.000 1.101 42 A CB -0.375 18.632 19.000 0.011 0.000 1.065 42 A HN 0.737 nan 8.150 nan 0.000 0.643 43 D N -1.751 118.648 120.400 -0.001 0.000 2.593 43 D HA 0.089 4.726 4.640 -0.004 0.000 0.241 43 D C 0.550 176.839 176.300 -0.018 0.000 1.257 43 D CA 0.161 54.155 54.000 -0.010 0.000 0.828 43 D CB -0.436 40.356 40.800 -0.013 0.000 1.049 43 D HN 0.079 nan 8.370 nan 0.000 0.490 44 S N -0.417 115.276 115.700 -0.013 0.000 2.555 44 S HA -0.046 4.422 4.470 -0.004 0.000 0.230 44 S C 1.538 176.120 174.600 -0.031 0.000 0.978 44 S CA 1.254 59.442 58.200 -0.020 0.000 0.934 44 S CB -0.036 63.163 63.200 -0.003 0.000 0.766 44 S HN 0.642 nan 8.310 nan 0.000 0.533 45 T N -1.880 112.658 114.554 -0.027 0.000 3.043 45 T HA 0.317 4.664 4.350 -0.004 0.000 0.272 45 T C 1.263 175.941 174.700 -0.037 0.000 0.990 45 T CA -0.501 61.578 62.100 -0.035 0.000 0.897 45 T CB 0.106 68.959 68.868 -0.026 0.000 1.111 45 T HN 0.064 nan 8.240 nan 0.000 0.529 46 R N 0.977 121.459 120.500 -0.030 0.000 2.113 46 R HA -0.007 4.331 4.340 -0.004 0.000 0.244 46 R C 1.923 178.214 176.300 -0.014 0.000 1.142 46 R CA 1.842 57.930 56.100 -0.020 0.000 0.953 46 R CB -0.627 29.662 30.300 -0.019 0.000 0.860 46 R HN 0.440 nan 8.270 nan 0.000 0.438 47 L N 0.208 121.411 121.223 -0.032 0.000 2.395 47 L HA -0.077 4.261 4.340 -0.004 0.000 0.218 47 L C 2.160 179.005 176.870 -0.041 0.000 1.130 47 L CA 0.326 55.151 54.840 -0.024 0.000 0.826 47 L CB -0.226 41.790 42.059 -0.072 0.000 0.941 47 L HN 0.171 nan 8.230 nan 0.000 0.451 48 I N 0.017 120.542 120.570 -0.075 0.000 2.480 48 I HA -0.123 4.045 4.170 -0.004 0.000 0.251 48 I C 2.128 178.120 176.117 -0.209 0.000 1.124 48 I CA 1.402 62.647 61.300 -0.092 0.000 1.444 48 I CB -0.309 37.658 38.000 -0.055 0.000 1.098 48 I HN 0.263 nan 8.210 nan 0.000 0.428 49 L N -0.740 120.383 121.223 -0.166 0.000 2.592 49 L HA 0.110 4.448 4.340 -0.004 0.000 0.227 49 L C 0.112 176.897 176.870 -0.141 0.000 1.127 49 L CA 0.129 54.863 54.840 -0.176 0.000 0.884 49 L CB -0.529 41.487 42.059 -0.072 0.000 1.065 49 L HN 0.352 nan 8.230 nan 0.000 0.457 50 H N -0.156 118.914 119.070 -0.001 0.000 2.756 50 H HA -0.144 4.410 4.556 -0.004 0.000 0.315 50 H C 0.297 175.620 175.328 -0.008 0.000 1.210 50 H CA 0.080 56.124 56.048 -0.006 0.000 1.150 50 H CB -1.331 28.435 29.762 0.007 0.000 1.463 50 H HN 0.530 nan 8.280 nan 0.000 0.427 51 S N -1.363 114.384 115.700 0.079 0.000 2.685 51 S HA 0.695 5.163 4.470 -0.004 0.000 0.282 51 S C -0.138 174.472 174.600 0.018 0.000 1.159 51 S CA -1.371 56.853 58.200 0.040 0.000 0.833 51 S CB 2.990 66.203 63.200 0.022 0.000 1.151 51 S HN 0.157 nan 8.310 nan 0.000 0.485 52 K N 0.678 121.084 120.400 0.010 0.000 2.233 52 K HA 0.685 5.002 4.320 -0.004 0.000 0.239 52 K C 0.323 176.922 176.600 -0.001 0.000 1.064 52 K CA 0.164 56.452 56.287 0.002 0.000 0.884 52 K CB -0.122 32.379 32.500 0.001 0.000 1.166 52 K HN 0.944 nan 8.250 nan 0.000 0.512 53 A N 1.533 124.351 122.820 -0.003 0.000 2.561 53 A HA -0.060 4.257 4.320 -0.004 0.000 0.251 53 A C -0.031 177.550 177.584 -0.004 0.000 1.062 53 A CA 0.288 52.322 52.037 -0.004 0.000 0.761 53 A CB -0.500 18.498 19.000 -0.003 0.000 0.986 53 A HN 0.564 nan 8.150 nan 0.000 0.510 54 Q N 2.877 122.673 119.800 -0.005 0.000 2.337 54 Q HA 0.006 4.344 4.340 -0.004 0.000 0.270 54 Q C -0.129 175.866 176.000 -0.008 0.000 1.002 54 Q CA -0.031 55.768 55.803 -0.007 0.000 0.888 54 Q CB 0.215 28.948 28.738 -0.009 0.000 1.222 54 Q HN 0.828 nan 8.270 nan 0.000 0.400 55 N N 2.711 121.405 118.700 -0.010 0.000 2.374 55 N HA -0.057 4.681 4.740 -0.004 0.000 0.269 55 N C -0.223 175.274 175.510 -0.021 0.000 1.310 55 N CA 0.226 53.266 53.050 -0.016 0.000 0.877 55 N CB 0.414 38.889 38.487 -0.018 0.000 1.096 55 N HN 0.563 nan 8.380 nan 0.000 0.484 56 T N -0.090 114.449 114.554 -0.023 0.000 2.882 56 T HA 0.251 4.598 4.350 -0.004 0.000 0.287 56 T C 1.604 176.270 174.700 -0.057 0.000 1.014 56 T CA -0.759 61.324 62.100 -0.028 0.000 1.049 56 T CB 0.875 69.732 68.868 -0.017 0.000 1.001 56 T HN 0.297 nan 8.240 nan 0.000 0.525 57 I N 1.028 121.552 120.570 -0.077 0.000 2.208 57 I HA -0.159 4.008 4.170 -0.004 0.000 0.245 57 I C 2.630 178.669 176.117 -0.130 0.000 1.097 57 I CA 1.568 62.776 61.300 -0.153 0.000 1.363 57 I CB -0.449 37.442 38.000 -0.183 0.000 1.051 57 I HN 0.695 nan 8.210 nan 0.000 0.413 58 M N 1.219 120.770 119.600 -0.081 0.000 2.082 58 M HA -0.254 4.223 4.480 -0.004 0.000 0.258 58 M C 2.035 178.301 176.300 -0.056 0.000 1.069 58 M CA 1.993 57.256 55.300 -0.062 0.000 1.102 58 M CB -0.358 32.219 32.600 -0.039 0.000 1.336 58 M HN 0.103 nan 8.290 nan 0.000 0.404 59 E N -0.669 119.502 120.200 -0.048 0.000 2.051 59 E HA -0.196 4.152 4.350 -0.004 0.000 0.192 59 E C 2.007 178.577 176.600 -0.049 0.000 0.991 59 E CA 1.841 58.218 56.400 -0.040 0.000 0.799 59 E CB -0.264 29.417 29.700 -0.031 0.000 0.748 59 E HN 0.594 nan 8.360 nan 0.000 0.449 60 M N 0.049 119.609 119.600 -0.067 0.000 2.254 60 M HA -0.038 4.440 4.480 -0.004 0.000 0.265 60 M C 2.330 178.579 176.300 -0.086 0.000 1.066 60 M CA 1.018 56.273 55.300 -0.075 0.000 1.123 60 M CB 0.039 32.583 32.600 -0.093 0.000 1.388 60 M HN 0.092 nan 8.290 nan 0.000 0.425 61 A N 0.124 122.881 122.820 -0.106 0.000 2.067 61 A HA 0.211 4.529 4.320 -0.004 0.000 0.217 61 A C 2.304 179.851 177.584 -0.062 0.000 1.156 61 A CA 1.304 53.281 52.037 -0.100 0.000 0.683 61 A CB -0.510 18.416 19.000 -0.122 0.000 0.808 61 A HN 0.439 nan 8.150 nan 0.000 0.455 62 A N 0.993 123.782 122.820 -0.052 0.000 1.930 62 A HA -0.070 4.248 4.320 -0.004 0.000 0.215 62 A C 1.758 179.325 177.584 -0.029 0.000 1.176 62 A CA 1.379 53.395 52.037 -0.036 0.000 0.632 62 A CB -0.432 18.550 19.000 -0.031 0.000 0.819 62 A HN 0.696 nan 8.150 nan 0.000 0.445 63 E N -0.726 119.455 120.200 -0.030 0.000 2.476 63 E HA 0.450 4.798 4.350 -0.004 0.000 0.191 63 E C 0.974 177.560 176.600 -0.023 0.000 1.064 63 E CA 0.534 56.920 56.400 -0.023 0.000 0.866 63 E CB 0.095 29.782 29.700 -0.022 0.000 0.952 63 E HN 0.410 nan 8.360 nan 0.000 0.492 64 A N 0.448 123.251 122.820 -0.028 0.000 2.358 64 A HA 0.608 4.926 4.320 -0.004 0.000 0.223 64 A C 1.778 179.350 177.584 -0.020 0.000 1.218 64 A CA 0.362 52.384 52.037 -0.025 0.000 0.942 64 A CB 0.356 19.337 19.000 -0.033 0.000 1.005 64 A HN 0.440 nan 8.150 nan 0.000 0.514 65 G N -0.707 108.081 108.800 -0.021 0.000 2.399 65 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.216 65 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.216 65 G C 0.547 175.437 174.900 -0.016 0.000 1.096 65 G CA 0.762 45.853 45.100 -0.015 0.000 0.650 65 G HN 1.752 nan 8.290 nan 0.000 0.512 66 T N -2.727 111.816 114.554 -0.019 0.000 2.787 66 T HA 0.623 4.971 4.350 -0.004 0.000 0.297 66 T C 1.019 175.699 174.700 -0.034 0.000 1.221 66 T CA 0.553 62.642 62.100 -0.018 0.000 1.006 66 T CB 1.475 70.343 68.868 -0.000 0.000 1.328 66 T HN 1.494 nan 8.240 nan 0.000 0.509 67 V N -1.856 118.039 119.914 -0.032 0.000 3.573 67 V HA 0.238 4.355 4.120 -0.004 0.000 0.270 67 V C 1.758 177.874 176.094 0.036 0.000 1.221 67 V CA 0.889 63.150 62.300 -0.065 0.000 1.163 67 V CB -1.044 30.746 31.823 -0.055 0.000 0.847 67 V HN 0.782 nan 8.190 nan 0.000 0.468 68 E N 1.348 121.580 120.200 0.054 0.000 2.216 68 E HA -0.034 4.313 4.350 -0.004 0.000 0.192 68 E C 1.368 178.016 176.600 0.080 0.000 0.988 68 E CA 1.059 57.511 56.400 0.087 0.000 0.834 68 E CB -0.160 29.572 29.700 0.055 0.000 0.772 68 E HN 0.666 nan 8.360 nan 0.000 0.479 69 D N -0.753 119.672 120.400 0.042 0.000 2.340 69 D HA 0.082 4.719 4.640 -0.004 0.000 0.220 69 D C -0.256 176.065 176.300 0.034 0.000 1.039 69 D CA 0.103 54.123 54.000 0.033 0.000 0.866 69 D CB 0.225 41.032 40.800 0.011 0.000 0.913 69 D HN 0.121 nan 8.370 nan 0.000 0.523 70 L N 1.263 122.509 121.223 0.038 0.000 2.305 70 L HA 0.278 4.616 4.340 -0.004 0.000 0.281 70 L C 0.588 177.569 176.870 0.184 0.000 1.085 70 L CA -0.318 54.533 54.840 0.018 0.000 0.813 70 L CB 1.164 43.090 42.059 -0.222 0.000 1.157 70 L HN -0.143 nan 8.230 nan 0.000 0.436 71 E N 2.480 122.762 120.200 0.138 0.000 2.266 71 E HA 0.093 4.440 4.350 -0.004 0.000 0.277 71 E C 0.660 177.402 176.600 0.235 0.000 1.018 71 E CA -0.533 55.968 56.400 0.169 0.000 0.840 71 E CB 2.107 31.858 29.700 0.084 0.000 1.082 71 E HN 0.532 nan 8.360 nan 0.000 0.395 72 L N 2.921 124.285 121.223 0.235 0.000 2.079 72 L HA -0.198 4.140 4.340 -0.004 0.000 0.210 72 L C 1.196 178.136 176.870 0.118 0.000 1.081 72 L CA 2.080 57.042 54.840 0.203 0.000 0.752 72 L CB -0.291 41.781 42.059 0.022 0.000 0.896 72 L HN 0.582 nan 8.230 nan 0.000 0.433 73 E N -1.118 119.123 120.200 0.068 0.000 2.481 73 E HA -0.095 4.252 4.350 -0.004 0.000 0.195 73 E C 1.346 177.969 176.600 0.037 0.000 1.047 73 E CA 0.479 56.903 56.400 0.039 0.000 0.867 73 E CB -0.183 29.529 29.700 0.020 0.000 0.858 73 E HN 0.423 nan 8.360 nan 0.000 0.513 74 D N 0.106 120.536 120.400 0.050 0.000 2.249 74 D HA -0.013 4.624 4.640 -0.004 0.000 0.205 74 D C 1.619 177.931 176.300 0.020 0.000 0.962 74 D CA 0.515 54.531 54.000 0.027 0.000 0.860 74 D CB 0.380 41.191 40.800 0.018 0.000 0.955 74 D HN 0.122 nan 8.370 nan 0.000 0.505 75 V N 0.427 120.371 119.914 0.051 0.000 2.575 75 V HA 0.043 4.161 4.120 -0.004 0.000 0.242 75 V C 0.559 176.683 176.094 0.050 0.000 1.045 75 V CA 0.309 62.637 62.300 0.047 0.000 1.065 75 V CB 0.450 32.339 31.823 0.110 0.000 0.717 75 V HN 0.032 nan 8.190 nan 0.000 0.467 76 L N 2.008 123.265 121.223 0.057 0.000 2.294 76 L HA 0.518 4.856 4.340 -0.004 0.000 0.283 76 L C -0.534 176.337 176.870 0.002 0.000 1.015 76 L CA -0.060 54.794 54.840 0.022 0.000 0.831 76 L CB 0.727 42.796 42.059 0.016 0.000 1.217 76 L HN -0.058 nan 8.230 nan 0.000 0.420 77 K N 4.327 124.722 120.400 -0.009 0.000 2.244 77 K HA 0.751 5.069 4.320 -0.004 0.000 0.260 77 K C -0.602 175.981 176.600 -0.029 0.000 0.951 77 K CA -0.496 55.781 56.287 -0.017 0.000 0.826 77 K CB 1.960 34.450 32.500 -0.016 0.000 1.108 77 K HN 0.617 nan 8.250 nan 0.000 0.433 78 A N 1.733 124.533 122.820 -0.033 0.000 2.304 78 A HA 0.792 5.110 4.320 -0.004 0.000 0.301 78 A C 0.455 178.008 177.584 -0.053 0.000 1.132 78 A CA 0.138 52.149 52.037 -0.043 0.000 0.819 78 A CB 0.918 19.892 19.000 -0.043 0.000 1.094 78 A HN 0.741 nan 8.150 nan 0.000 0.492 79 G N -0.831 107.931 108.800 -0.064 0.000 3.253 79 G HA2 0.425 4.382 3.960 -0.004 0.000 0.175 79 G HA3 0.425 4.382 3.960 -0.004 0.000 0.175 79 G C -0.666 174.195 174.900 -0.065 0.000 1.098 79 G CA -0.500 44.548 45.100 -0.088 0.000 0.790 79 G HN 0.806 nan 8.290 nan 0.000 0.648 80 Y N 1.611 121.815 120.300 -0.160 0.000 2.805 80 Y HA 0.273 4.820 4.550 -0.004 0.000 0.331 80 Y C 1.443 177.308 175.900 -0.059 0.000 1.241 80 Y CA 1.595 59.639 58.100 -0.093 0.000 1.546 80 Y CB 0.360 38.772 38.460 -0.080 0.000 1.248 80 Y HN 1.379 nan 8.280 nan 0.000 0.559 81 G N 3.592 111.893 108.800 -0.831 0.000 2.203 81 G HA2 -0.157 3.800 3.960 -0.004 0.000 0.263 81 G HA3 -0.157 3.800 3.960 -0.004 0.000 0.263 81 G C 0.980 175.723 174.900 -0.262 0.000 1.012 81 G CA 0.762 45.491 45.100 -0.617 0.000 0.749 81 G HN 2.173 nan 8.290 nan 0.000 0.512 82 G N -2.464 106.223 108.800 -0.187 0.000 2.162 82 G HA2 0.010 3.967 3.960 -0.004 0.000 0.260 82 G HA3 0.010 3.967 3.960 -0.004 0.000 0.260 82 G C 0.974 175.830 174.900 -0.073 0.000 0.976 82 G CA 1.133 46.169 45.100 -0.106 0.000 0.655 82 G HN 2.191 nan 8.290 nan 0.000 0.533 83 V N 0.828 120.703 119.914 -0.066 0.000 2.508 83 V HA 0.521 4.638 4.120 -0.004 0.000 0.281 83 V C 0.754 176.825 176.094 -0.038 0.000 1.041 83 V CA -0.318 61.961 62.300 -0.035 0.000 1.016 83 V CB 0.491 32.306 31.823 -0.015 0.000 0.984 83 V HN 0.322 nan 8.190 nan 0.000 0.478 84 K N 5.798 126.176 120.400 -0.038 0.000 2.270 84 K HA 0.511 4.829 4.320 -0.004 0.000 0.276 84 K C -0.784 175.790 176.600 -0.042 0.000 1.023 84 K CA -0.344 55.917 56.287 -0.043 0.000 0.955 84 K CB 0.925 33.393 32.500 -0.055 0.000 0.975 84 K HN 0.734 nan 8.250 nan 0.000 0.471 85 C N 2.573 121.851 119.300 -0.037 0.000 2.431 85 C HA 0.546 5.003 4.460 -0.004 0.000 0.321 85 C C -0.673 174.306 174.990 -0.018 0.000 1.202 85 C CA -0.911 58.089 59.018 -0.030 0.000 1.398 85 C CB 1.091 28.813 27.740 -0.031 0.000 2.047 85 C HN 0.640 nan 8.230 nan 0.000 0.465 86 V N 2.903 122.810 119.914 -0.011 0.000 2.789 86 V HA 0.759 4.876 4.120 -0.004 0.000 0.311 86 V C -1.269 174.837 176.094 0.020 0.000 1.073 86 V CA -0.084 62.222 62.300 0.011 0.000 0.921 86 V CB 2.142 33.982 31.823 0.028 0.000 1.009 86 V HN 0.901 nan 8.190 nan 0.000 0.426 87 E N 2.917 123.129 120.200 0.019 0.000 2.171 87 E HA 0.554 4.902 4.350 -0.004 0.000 0.271 87 E C 0.452 177.067 176.600 0.025 0.000 0.916 87 E CA -0.016 56.398 56.400 0.023 0.000 0.774 87 E CB 2.310 32.016 29.700 0.009 0.000 1.128 87 E HN 0.687 nan 8.360 nan 0.000 0.403 88 S N 2.272 117.997 115.700 0.042 0.000 2.357 88 S HA 0.225 4.692 4.470 -0.004 0.000 0.221 88 S C 0.870 175.476 174.600 0.011 0.000 1.031 88 S CA 0.586 58.807 58.200 0.035 0.000 0.982 88 S CB -0.657 62.575 63.200 0.054 0.000 0.853 88 S HN 0.927 nan 8.310 nan 0.000 0.458 89 G N 0.118 108.931 108.800 0.022 0.000 2.750 89 G HA2 0.234 4.191 3.960 -0.004 0.000 0.228 89 G HA3 0.234 4.191 3.960 -0.004 0.000 0.228 89 G C -0.185 174.725 174.900 0.018 0.000 1.367 89 G CA -0.599 44.511 45.100 0.016 0.000 0.871 89 G HN 1.033 nan 8.290 nan 0.000 0.560 90 G N -1.218 107.590 108.800 0.015 0.000 2.684 90 G HA2 0.819 4.777 3.960 -0.004 0.000 0.290 90 G HA3 0.819 4.777 3.960 -0.004 0.000 0.290 90 G C -2.954 171.948 174.900 0.003 0.000 1.425 90 G CA -0.161 44.946 45.100 0.011 0.000 0.822 90 G HN 0.719 nan 8.290 nan 0.000 0.482 91 P HA 0.155 nan 4.420 nan 0.000 0.271 91 P C -0.122 177.184 177.300 0.009 0.000 1.238 91 P CA -0.293 62.806 63.100 -0.002 0.000 0.794 91 P CB 0.544 32.240 31.700 -0.008 0.000 0.959 92 E N 1.658 121.861 120.200 0.006 0.000 2.414 92 E HA -0.012 4.336 4.350 -0.004 0.000 0.263 92 E C -1.547 175.062 176.600 0.016 0.000 1.000 92 E CA -1.164 55.242 56.400 0.010 0.000 0.914 92 E CB -0.120 29.583 29.700 0.006 0.000 0.948 92 E HN 0.247 nan 8.360 nan 0.000 0.444 93 P HA -0.104 nan 4.420 nan 0.000 0.238 93 P C 0.560 177.874 177.300 0.024 0.000 1.175 93 P CA 0.949 64.064 63.100 0.026 0.000 0.757 93 P CB 0.240 31.955 31.700 0.024 0.000 0.839 94 G N -2.297 106.515 108.800 0.019 0.000 3.146 94 G HA2 0.236 4.194 3.960 -0.004 0.000 0.238 94 G HA3 0.236 4.194 3.960 -0.004 0.000 0.238 94 G C -0.005 174.904 174.900 0.016 0.000 1.022 94 G CA 0.010 45.121 45.100 0.018 0.000 0.880 94 G HN 0.197 nan 8.290 nan 0.000 0.533 95 V N -1.546 118.376 119.914 0.013 0.000 2.815 95 V HA 0.925 5.042 4.120 -0.004 0.000 0.314 95 V C 1.101 177.199 176.094 0.006 0.000 1.064 95 V CA -0.360 61.945 62.300 0.009 0.000 0.952 95 V CB 0.700 32.526 31.823 0.004 0.000 1.020 95 V HN 1.110 nan 8.190 nan 0.000 0.439 96 G N 0.696 109.497 108.800 0.002 0.000 2.547 96 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.271 96 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.271 96 G C 0.088 174.986 174.900 -0.004 0.000 1.209 96 G CA 0.187 45.283 45.100 -0.005 0.000 0.959 96 G HN 1.962 nan 8.290 nan 0.000 0.563 97 C N 0.586 119.873 119.300 -0.021 0.000 2.364 97 C HA 0.793 5.251 4.460 -0.004 0.000 0.324 97 C C 1.908 176.863 174.990 -0.058 0.000 1.234 97 C CA 0.420 59.418 59.018 -0.032 0.000 1.417 97 C CB 0.426 28.131 27.740 -0.058 0.000 2.101 97 C HN 2.059 nan 8.230 nan 0.000 0.466 98 A N 3.829 126.647 122.820 -0.004 0.000 2.084 98 A HA 0.028 4.346 4.320 -0.004 0.000 0.221 98 A C 1.911 179.363 177.584 -0.220 0.000 1.161 98 A CA 2.139 54.194 52.037 0.031 0.000 0.653 98 A CB -0.574 18.579 19.000 0.256 0.000 0.802 98 A HN 1.486 nan 8.150 nan 0.000 0.457 99 G N -2.168 106.271 108.800 -0.602 0.000 3.088 99 G HA2 0.075 4.033 3.960 -0.004 0.000 0.217 99 G HA3 0.075 4.033 3.960 -0.004 0.000 0.217 99 G C 1.339 175.971 174.900 -0.446 0.000 1.159 99 G CA -0.070 44.419 45.100 -1.018 0.000 0.760 99 G HN 0.249 nan 8.290 nan 0.000 0.550 100 R N 1.065 121.418 120.500 -0.244 0.000 2.127 100 R HA -0.077 4.260 4.340 -0.004 0.000 0.238 100 R C 2.648 178.883 176.300 -0.109 0.000 1.134 100 R CA 1.242 57.256 56.100 -0.144 0.000 0.975 100 R CB -1.003 29.243 30.300 -0.089 0.000 0.865 100 R HN 0.349 nan 8.270 nan 0.000 0.447 101 G N -0.187 108.551 108.800 -0.104 0.000 2.442 101 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.219 101 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.219 101 G C 1.532 176.408 174.900 -0.039 0.000 1.141 101 G CA 0.868 45.933 45.100 -0.058 0.000 0.763 101 G HN 0.227 nan 8.290 nan 0.000 0.554 102 V N 1.097 120.966 119.914 -0.075 0.000 2.407 102 V HA -0.138 3.980 4.120 -0.004 0.000 0.248 102 V C 2.737 178.822 176.094 -0.015 0.000 1.055 102 V CA 1.429 63.711 62.300 -0.030 0.000 1.049 102 V CB -0.361 31.413 31.823 -0.081 0.000 0.662 102 V HN 0.402 nan 8.190 nan 0.000 0.455 103 I N 1.055 121.592 120.570 -0.054 0.000 2.286 103 I HA -0.191 3.977 4.170 -0.004 0.000 0.245 103 I C 2.752 178.875 176.117 0.011 0.000 1.104 103 I CA 1.959 63.240 61.300 -0.032 0.000 1.397 103 I CB -0.690 37.276 38.000 -0.056 0.000 1.072 103 I HN 0.508 nan 8.210 nan 0.000 0.417 104 T N -0.948 113.611 114.554 0.008 0.000 2.904 104 T HA 0.036 4.383 4.350 -0.004 0.000 0.267 104 T C 1.973 176.730 174.700 0.094 0.000 1.059 104 T CA 0.810 62.933 62.100 0.039 0.000 1.137 104 T CB -0.231 68.638 68.868 0.002 0.000 0.879 104 T HN 0.288 nan 8.240 nan 0.000 0.467 105 A N 1.698 124.570 122.820 0.088 0.000 1.873 105 A HA 0.169 4.487 4.320 -0.004 0.000 0.215 105 A C 2.390 180.120 177.584 0.242 0.000 1.186 105 A CA 1.313 53.440 52.037 0.151 0.000 0.616 105 A CB -0.791 18.280 19.000 0.119 0.000 0.823 105 A HN 0.574 nan 8.150 nan 0.000 0.442 106 I N -0.134 120.565 120.570 0.213 0.000 2.252 106 I HA -0.263 3.904 4.170 -0.004 0.000 0.245 106 I C 2.105 178.356 176.117 0.223 0.000 1.102 106 I CA 1.601 63.064 61.300 0.270 0.000 1.385 106 I CB -0.559 37.559 38.000 0.197 0.000 1.064 106 I HN 0.424 nan 8.210 nan 0.000 0.414 107 N N 0.438 119.230 118.700 0.153 0.000 2.244 107 N HA -0.201 4.536 4.740 -0.004 0.000 0.183 107 N C 1.804 177.410 175.510 0.162 0.000 1.016 107 N CA 0.956 54.078 53.050 0.121 0.000 0.866 107 N CB -0.147 38.390 38.487 0.084 0.000 0.980 107 N HN 0.271 nan 8.380 nan 0.000 0.430 108 F N 1.432 121.421 119.950 0.065 0.000 2.128 108 F HA 0.001 4.526 4.527 -0.004 0.000 0.295 108 F C 1.745 177.591 175.800 0.077 0.000 1.100 108 F CA 0.985 59.018 58.000 0.054 0.000 1.260 108 F CB -0.098 38.925 39.000 0.038 0.000 1.009 108 F HN -0.081 nan 8.300 nan 0.000 0.476 109 L N 0.232 121.532 121.223 0.129 0.000 2.131 109 L HA -0.198 4.139 4.340 -0.004 0.000 0.210 109 L C 2.272 179.209 176.870 0.110 0.000 1.092 109 L CA 1.469 56.330 54.840 0.034 0.000 0.759 109 L CB -0.695 41.457 42.059 0.155 0.000 0.903 109 L HN 0.255 nan 8.230 nan 0.000 0.435 110 E N 0.006 120.329 120.200 0.206 0.000 2.046 110 E HA -0.196 4.151 4.350 -0.004 0.000 0.190 110 E C 2.079 178.695 176.600 0.026 0.000 0.982 110 E CA 0.979 57.481 56.400 0.170 0.000 0.800 110 E CB 0.000 29.735 29.700 0.057 0.000 0.756 110 E HN 0.498 nan 8.360 nan 0.000 0.449 111 E N 0.644 120.818 120.200 -0.043 0.000 2.153 111 E HA -0.194 4.153 4.350 -0.004 0.000 0.194 111 E C 1.513 178.020 176.600 -0.155 0.000 0.988 111 E CA 0.832 57.180 56.400 -0.086 0.000 0.811 111 E CB 0.066 29.720 29.700 -0.076 0.000 0.746 111 E HN 0.031 nan 8.360 nan 0.000 0.466 112 E N -0.751 119.274 120.200 -0.292 0.000 2.476 112 E HA 0.057 4.405 4.350 -0.004 0.000 0.191 112 E C 0.677 177.168 176.600 -0.182 0.000 1.064 112 E CA 0.489 56.690 56.400 -0.331 0.000 0.866 112 E CB 0.320 29.606 29.700 -0.690 0.000 0.952 112 E HN 0.337 nan 8.360 nan 0.000 0.492 113 G N -0.083 108.659 108.800 -0.096 0.000 2.153 113 G HA2 -0.360 3.597 3.960 -0.004 0.000 0.252 113 G HA3 -0.360 3.597 3.960 -0.004 0.000 0.252 113 G C 1.128 176.004 174.900 -0.041 0.000 0.994 113 G CA 0.556 45.633 45.100 -0.038 0.000 0.698 113 G HN 0.455 nan 8.290 nan 0.000 0.521 114 A N -0.974 121.792 122.820 -0.090 0.000 2.070 114 A HA 0.227 4.544 4.320 -0.004 0.000 0.220 114 A C 1.748 179.181 177.584 -0.251 0.000 1.159 114 A CA 1.950 53.868 52.037 -0.197 0.000 0.656 114 A CB -0.313 18.499 19.000 -0.313 0.000 0.800 114 A HN 0.764 nan 8.150 nan 0.000 0.453 115 Y N -0.402 119.877 120.300 -0.035 0.000 2.466 115 Y HA 0.142 4.690 4.550 -0.003 0.000 0.272 115 Y C 1.721 177.603 175.900 -0.030 0.000 1.169 115 Y CA 0.587 58.671 58.100 -0.026 0.000 1.285 115 Y CB 0.184 38.637 38.460 -0.011 0.000 1.078 115 Y HN 0.396 nan 8.280 nan 0.000 0.523 116 E N -0.042 120.205 120.200 0.080 0.000 2.474 116 E HA 0.018 4.365 4.350 -0.004 0.000 0.195 116 E C -0.270 176.333 176.600 0.005 0.000 1.039 116 E CA -0.107 56.316 56.400 0.038 0.000 0.881 116 E CB 0.130 29.845 29.700 0.024 0.000 0.970 116 E HN 0.410 nan 8.360 nan 0.000 0.486 117 D N 1.139 121.532 120.400 -0.011 0.000 2.371 117 D HA -0.020 4.618 4.640 -0.004 0.000 0.242 117 D C 0.226 176.516 176.300 -0.017 0.000 1.218 117 D CA 0.153 54.139 54.000 -0.023 0.000 0.945 117 D CB 0.598 41.373 40.800 -0.042 0.000 1.137 117 D HN -0.037 nan 8.370 nan 0.000 0.464 118 D N 0.973 121.361 120.400 -0.020 0.000 2.663 118 D HA 0.015 4.652 4.640 -0.004 0.000 0.243 118 D C 0.041 176.327 176.300 -0.024 0.000 1.218 118 D CA 0.094 54.081 54.000 -0.021 0.000 0.846 118 D CB -0.320 40.468 40.800 -0.020 0.000 1.014 118 D HN 0.213 nan 8.370 nan 0.000 0.476 119 L N 0.993 122.202 121.223 -0.023 0.000 2.490 119 L HA 0.012 4.350 4.340 -0.004 0.000 0.274 119 L C 1.507 178.346 176.870 -0.052 0.000 1.201 119 L CA 0.023 54.852 54.840 -0.017 0.000 0.869 119 L CB 0.836 42.887 42.059 -0.014 0.000 1.123 119 L HN -0.091 nan 8.230 nan 0.000 0.484 120 D N 2.250 122.619 120.400 -0.053 0.000 2.183 120 D HA 0.065 4.703 4.640 -0.004 0.000 0.205 120 D C -0.040 175.966 176.300 -0.489 0.000 0.962 120 D CA 1.426 55.286 54.000 -0.233 0.000 0.849 120 D CB 0.384 41.118 40.800 -0.111 0.000 0.978 120 D HN 0.224 nan 8.370 nan 0.000 0.488 121 F N -0.185 119.785 119.950 0.033 0.000 2.599 121 F HA 0.379 4.903 4.527 -0.005 0.000 0.311 121 F C -0.418 175.371 175.800 -0.018 0.000 1.076 121 F CA -1.049 56.956 58.000 0.009 0.000 0.937 121 F CB 2.287 41.362 39.000 0.125 0.000 1.282 121 F HN -0.438 nan 8.300 nan 0.000 0.460 122 V N 2.421 122.379 119.914 0.073 0.000 2.531 122 V HA 0.442 4.559 4.120 -0.004 0.000 0.301 122 V C -1.245 174.677 176.094 -0.286 0.000 1.034 122 V CA -0.893 61.363 62.300 -0.073 0.000 0.865 122 V CB 1.913 33.676 31.823 -0.099 0.000 0.995 122 V HN 0.517 nan 8.190 nan 0.000 0.424 123 F N 3.902 123.776 119.950 -0.126 0.000 2.449 123 F HA 0.603 5.128 4.527 -0.004 0.000 0.342 123 F C -0.408 175.292 175.800 -0.167 0.000 1.127 123 F CA -0.568 57.388 58.000 -0.072 0.000 0.975 123 F CB 1.512 40.489 39.000 -0.038 0.000 1.146 123 F HN 0.377 nan 8.300 nan 0.000 0.444 124 Y N 1.876 122.287 120.300 0.185 0.000 2.326 124 Y HA 0.250 4.797 4.550 -0.004 0.000 0.337 124 Y C 0.109 176.055 175.900 0.076 0.000 1.023 124 Y CA -0.801 57.366 58.100 0.112 0.000 1.143 124 Y CB 0.799 39.302 38.460 0.072 0.000 1.183 124 Y HN 0.385 nan 8.280 nan 0.000 0.485 125 D N 3.717 124.217 120.400 0.165 0.000 2.412 125 D HA 0.414 5.051 4.640 -0.004 0.000 0.224 125 D C -1.373 174.911 176.300 -0.026 0.000 1.093 125 D CA -0.139 53.897 54.000 0.059 0.000 0.850 125 D CB 0.752 41.577 40.800 0.041 0.000 1.046 125 D HN 0.267 nan 8.370 nan 0.000 0.507 126 V N 4.367 124.166 119.914 -0.193 0.000 2.656 126 V HA 0.305 4.422 4.120 -0.004 0.000 0.307 126 V C 0.397 176.291 176.094 -0.332 0.000 1.051 126 V CA -1.177 60.923 62.300 -0.334 0.000 0.893 126 V CB 1.889 33.247 31.823 -0.775 0.000 0.999 126 V HN 0.502 nan 8.190 nan 0.000 0.426 127 L N 3.473 124.526 121.223 -0.283 0.000 2.559 127 L HA 0.426 4.763 4.340 -0.004 0.000 0.274 127 L C 1.107 177.788 176.870 -0.316 0.000 1.205 127 L CA 0.862 55.474 54.840 -0.380 0.000 0.907 127 L CB 0.689 42.306 42.059 -0.737 0.000 1.153 127 L HN 0.902 nan 8.230 nan 0.000 0.490 128 G N 2.377 111.108 108.800 -0.116 0.000 3.735 128 G HA2 0.073 4.031 3.960 -0.004 0.000 0.283 128 G HA3 0.073 4.031 3.960 -0.004 0.000 0.283 128 G C 0.444 175.327 174.900 -0.028 0.000 1.007 128 G CA 0.068 45.199 45.100 0.053 0.000 0.821 128 G HN 0.805 nan 8.290 nan 0.000 0.505 129 D N -0.322 120.021 120.400 -0.095 0.000 2.277 129 D HA 0.136 4.774 4.640 -0.004 0.000 0.208 129 D C 0.571 176.859 176.300 -0.020 0.000 0.962 129 D CA 0.634 54.610 54.000 -0.040 0.000 0.865 129 D CB 1.038 41.815 40.800 -0.040 0.000 0.939 129 D HN 0.149 nan 8.370 nan 0.000 0.510 130 V N 0.406 120.288 119.914 -0.053 0.000 2.760 130 V HA 0.331 4.448 4.120 -0.004 0.000 0.309 130 V C -1.282 174.846 176.094 0.057 0.000 1.077 130 V CA -0.830 61.482 62.300 0.020 0.000 0.910 130 V CB 2.451 34.306 31.823 0.054 0.000 1.008 130 V HN -0.230 nan 8.190 nan 0.000 0.424 131 V N 5.768 125.738 119.914 0.093 0.000 2.266 131 V HA 0.331 4.448 4.120 -0.004 0.000 0.271 131 V C 0.495 176.688 176.094 0.165 0.000 1.032 131 V CA 0.092 62.477 62.300 0.142 0.000 0.806 131 V CB 0.356 32.209 31.823 0.049 0.000 1.052 131 V HN 1.140 nan 8.190 nan 0.000 0.449 132 C N 0.652 120.092 119.300 0.233 0.000 4.811 132 C HA 0.581 5.038 4.460 -0.004 0.000 0.521 132 C C 1.289 176.345 174.990 0.110 0.000 1.226 132 C CA 0.613 59.728 59.018 0.161 0.000 2.495 132 C CB -0.087 27.738 27.740 0.142 0.000 3.413 132 C HN 0.651 nan 8.230 nan 0.000 0.465 133 G N 1.198 110.048 108.800 0.084 0.000 3.345 133 G HA2 0.456 4.413 3.960 -0.004 0.000 0.202 133 G HA3 0.456 4.413 3.960 -0.004 0.000 0.202 133 G C 1.330 176.161 174.900 -0.114 0.000 1.740 133 G CA 0.637 45.707 45.100 -0.050 0.000 0.806 133 G HN 0.688 nan 8.290 nan 0.000 0.718 134 G N -0.102 108.531 108.800 -0.278 0.000 2.448 134 G HA2 -0.083 3.874 3.960 -0.004 0.000 0.219 134 G HA3 -0.083 3.874 3.960 -0.004 0.000 0.219 134 G C 1.550 176.332 174.900 -0.198 0.000 1.127 134 G CA 0.623 45.557 45.100 -0.276 0.000 0.766 134 G HN 0.342 nan 8.290 nan 0.000 0.552 135 F N 1.286 121.250 119.950 0.022 0.000 2.134 135 F HA 0.008 4.532 4.527 -0.005 0.000 0.299 135 F C 2.988 178.864 175.800 0.128 0.000 1.097 135 F CA 0.651 58.685 58.000 0.057 0.000 1.264 135 F CB 0.065 39.113 39.000 0.081 0.000 1.001 135 F HN 0.233 nan 8.300 nan 0.000 0.479 136 A N -0.306 122.660 122.820 0.244 0.000 2.123 136 A HA -0.082 4.235 4.320 -0.004 0.000 0.214 136 A C 2.146 179.733 177.584 0.005 0.000 1.152 136 A CA 0.435 52.556 52.037 0.141 0.000 0.728 136 A CB -0.568 18.492 19.000 0.100 0.000 0.814 136 A HN 0.346 nan 8.150 nan 0.000 0.464 137 M N 0.270 119.849 119.600 -0.036 0.000 2.144 137 M HA -0.106 4.371 4.480 -0.004 0.000 0.260 137 M C -1.068 175.143 176.300 -0.148 0.000 1.067 137 M CA 1.912 57.142 55.300 -0.117 0.000 1.095 137 M CB -1.345 31.190 32.600 -0.109 0.000 1.365 137 M HN 0.120 nan 8.290 nan 0.000 0.406 138 P HA -0.113 nan 4.420 nan 0.000 0.219 138 P C 1.348 178.571 177.300 -0.129 0.000 1.146 138 P CA 1.353 64.322 63.100 -0.219 0.000 0.808 138 P CB -0.056 31.477 31.700 -0.278 0.000 0.779 139 I N -1.931 118.587 120.570 -0.087 0.000 2.512 139 I HA -0.038 4.129 4.170 -0.004 0.000 0.247 139 I C 2.655 178.611 176.117 -0.270 0.000 1.094 139 I CA 0.391 61.623 61.300 -0.112 0.000 1.427 139 I CB -0.344 37.616 38.000 -0.067 0.000 1.149 139 I HN -0.217 nan 8.210 nan 0.000 0.438 140 R N 1.562 121.756 120.500 -0.510 0.000 2.097 140 R HA -0.142 4.196 4.340 -0.004 0.000 0.236 140 R C 0.397 176.385 176.300 -0.520 0.000 1.135 140 R CA 1.347 56.847 56.100 -1.000 0.000 0.934 140 R CB -0.070 29.753 30.300 -0.795 0.000 0.846 140 R HN 0.284 nan 8.270 nan 0.000 0.431 141 E N 1.045 121.059 120.200 -0.309 0.000 2.349 141 E HA -0.000 4.347 4.350 -0.004 0.000 0.265 141 E C -0.536 175.965 176.600 -0.164 0.000 1.064 141 E CA -0.498 55.785 56.400 -0.194 0.000 0.886 141 E CB 0.411 30.018 29.700 -0.155 0.000 1.036 141 E HN 0.106 nan 8.360 nan 0.000 0.413 142 N N 1.646 120.276 118.700 -0.117 0.000 3.050 142 N HA -0.002 4.735 4.740 -0.004 0.000 0.289 142 N C 0.128 175.583 175.510 -0.091 0.000 1.209 142 N CA 0.116 53.114 53.050 -0.088 0.000 1.154 142 N CB 0.047 38.498 38.487 -0.061 0.000 1.444 142 N HN 0.254 nan 8.380 nan 0.000 0.529 143 K N 0.383 120.713 120.400 -0.116 0.000 2.190 143 K HA 0.363 4.680 4.320 -0.004 0.000 0.202 143 K C 0.042 176.633 176.600 -0.015 0.000 1.045 143 K CA 0.504 56.719 56.287 -0.120 0.000 0.976 143 K CB 0.420 32.767 32.500 -0.255 0.000 0.849 143 K HN 0.313 nan 8.250 nan 0.000 0.468 144 A N 0.800 123.603 122.820 -0.029 0.000 2.267 144 A HA 0.308 4.626 4.320 -0.004 0.000 0.315 144 A C -0.092 177.525 177.584 0.056 0.000 1.297 144 A CA -0.471 51.628 52.037 0.103 0.000 0.865 144 A CB 0.989 20.075 19.000 0.143 0.000 1.165 144 A HN 0.063 nan 8.150 nan 0.000 0.513 145 Q N 0.952 120.786 119.800 0.056 0.000 2.245 145 Q HA 0.000 4.338 4.340 -0.004 0.000 0.201 145 Q C -0.216 175.791 176.000 0.011 0.000 0.955 145 Q CA 1.467 57.284 55.803 0.024 0.000 0.870 145 Q CB 0.228 28.981 28.738 0.025 0.000 0.945 145 Q HN 0.847 nan 8.270 nan 0.000 0.461 146 E N 0.447 120.669 120.200 0.036 0.000 2.155 146 E HA 0.301 4.648 4.350 -0.004 0.000 0.264 146 E C -0.822 175.721 176.600 -0.094 0.000 0.886 146 E CA -0.432 55.941 56.400 -0.045 0.000 0.752 146 E CB 1.631 31.406 29.700 0.124 0.000 1.133 146 E HN 0.007 nan 8.360 nan 0.000 0.414 147 I N 3.180 123.598 120.570 -0.253 0.000 2.336 147 I HA 0.284 4.452 4.170 -0.004 0.000 0.292 147 I C -0.633 175.268 176.117 -0.361 0.000 0.991 147 I CA -0.844 60.382 61.300 -0.124 0.000 1.227 147 I CB 0.078 38.020 38.000 -0.096 0.000 1.366 147 I HN 0.500 nan 8.210 nan 0.000 0.466 148 Y N 5.912 126.318 120.300 0.177 0.000 2.331 148 Y HA 0.517 5.066 4.550 -0.002 0.000 0.334 148 Y C 0.245 176.242 175.900 0.162 0.000 0.960 148 Y CA -0.612 57.580 58.100 0.153 0.000 1.130 148 Y CB 1.756 40.320 38.460 0.174 0.000 1.164 148 Y HN 0.341 nan 8.280 nan 0.000 0.458 149 I N 4.421 125.120 120.570 0.214 0.000 2.304 149 I HA 0.270 4.437 4.170 -0.004 0.000 0.291 149 I C -0.540 175.667 176.117 0.151 0.000 1.018 149 I CA -0.858 60.545 61.300 0.170 0.000 1.260 149 I CB 0.900 38.952 38.000 0.086 0.000 1.390 149 I HN 0.271 nan 8.210 nan 0.000 0.475 150 V N 6.502 126.500 119.914 0.139 0.000 2.488 150 V HA 0.268 4.386 4.120 -0.004 0.000 0.277 150 V C 0.324 176.460 176.094 0.069 0.000 1.046 150 V CA -0.201 62.156 62.300 0.095 0.000 0.986 150 V CB 0.697 32.566 31.823 0.077 0.000 0.989 150 V HN 1.036 nan 8.190 nan 0.000 0.475 151 C N 2.739 122.070 119.300 0.051 0.000 3.335 151 C HA 1.018 5.476 4.460 -0.004 0.000 0.356 151 C C -0.080 174.925 174.990 0.025 0.000 1.570 151 C CA -0.220 58.822 59.018 0.040 0.000 1.271 151 C CB 1.442 29.208 27.740 0.044 0.000 1.873 151 C HN 0.940 nan 8.230 nan 0.000 0.439 152 S N -1.125 114.591 115.700 0.026 0.000 2.705 152 S HA 0.684 5.152 4.470 -0.004 0.000 0.280 152 S C 0.349 174.966 174.600 0.029 0.000 1.174 152 S CA 0.217 58.430 58.200 0.022 0.000 0.823 152 S CB 0.823 64.031 63.200 0.015 0.000 1.162 152 S HN 2.265 nan 8.310 nan 0.000 0.487 153 G N 0.298 109.117 108.800 0.032 0.000 3.155 153 G HA2 0.364 4.321 3.960 -0.004 0.000 0.213 153 G HA3 0.364 4.321 3.960 -0.004 0.000 0.213 153 G C 0.021 174.943 174.900 0.036 0.000 1.196 153 G CA 0.177 45.294 45.100 0.028 0.000 0.846 153 G HN 0.853 nan 8.290 nan 0.000 0.516 154 E N -1.675 118.548 120.200 0.038 0.000 2.244 154 E HA 0.589 4.936 4.350 -0.004 0.000 0.266 154 E C 1.108 177.737 176.600 0.049 0.000 0.914 154 E CA -1.162 55.262 56.400 0.040 0.000 0.794 154 E CB 1.238 30.958 29.700 0.033 0.000 1.210 154 E HN -0.135 nan 8.360 nan 0.000 0.414 155 M N 1.426 121.053 119.600 0.045 0.000 2.088 155 M HA -0.173 4.305 4.480 -0.004 0.000 0.256 155 M C 1.383 177.738 176.300 0.092 0.000 1.071 155 M CA 2.104 57.436 55.300 0.053 0.000 1.097 155 M CB -0.459 32.149 32.600 0.014 0.000 1.315 155 M HN 0.781 nan 8.290 nan 0.000 0.406 156 M N -0.488 119.160 119.600 0.079 0.000 2.159 156 M HA -0.092 4.386 4.480 -0.004 0.000 0.263 156 M C 2.298 178.692 176.300 0.157 0.000 1.063 156 M CA 1.820 57.205 55.300 0.140 0.000 1.110 156 M CB -1.969 30.686 32.600 0.091 0.000 1.374 156 M HN 0.494 nan 8.290 nan 0.000 0.411 157 A N -0.197 122.680 122.820 0.097 0.000 1.898 157 A HA -0.135 4.183 4.320 -0.004 0.000 0.216 157 A C 2.230 179.859 177.584 0.075 0.000 1.181 157 A CA 1.527 53.608 52.037 0.073 0.000 0.620 157 A CB -0.522 18.509 19.000 0.051 0.000 0.819 157 A HN 0.474 nan 8.150 nan 0.000 0.442 158 M N -2.443 117.209 119.600 0.087 0.000 2.254 158 M HA -0.040 4.437 4.480 -0.004 0.000 0.265 158 M C 2.120 178.482 176.300 0.104 0.000 1.066 158 M CA 1.418 56.765 55.300 0.079 0.000 1.123 158 M CB -0.307 32.338 32.600 0.075 0.000 1.388 158 M HN 0.643 nan 8.290 nan 0.000 0.425 159 Y N 0.683 120.991 120.300 0.013 0.000 2.200 159 Y HA -0.169 4.378 4.550 -0.004 0.000 0.290 159 Y C 2.333 178.239 175.900 0.010 0.000 1.137 159 Y CA 1.526 59.632 58.100 0.011 0.000 1.163 159 Y CB -0.043 38.424 38.460 0.011 0.000 0.988 159 Y HN 0.152 nan 8.280 nan 0.000 0.518 160 A N 0.599 123.368 122.820 -0.085 0.000 1.930 160 A HA -0.080 4.237 4.320 -0.004 0.000 0.217 160 A C 2.353 179.863 177.584 -0.123 0.000 1.175 160 A CA 1.497 53.440 52.037 -0.156 0.000 0.627 160 A CB -1.402 17.587 19.000 -0.018 0.000 0.815 160 A HN 0.611 nan 8.150 nan 0.000 0.443 161 A N 0.183 122.973 122.820 -0.051 0.000 1.908 161 A HA -0.247 4.071 4.320 -0.004 0.000 0.218 161 A C 2.059 179.598 177.584 -0.074 0.000 1.181 161 A CA 1.801 53.815 52.037 -0.038 0.000 0.627 161 A CB -0.798 18.202 19.000 0.000 0.000 0.818 161 A HN 0.690 nan 8.150 nan 0.000 0.445 162 N N -0.488 118.160 118.700 -0.087 0.000 2.188 162 N HA -0.134 4.603 4.740 -0.004 0.000 0.184 162 N C 1.614 177.038 175.510 -0.143 0.000 1.018 162 N CA 1.351 54.346 53.050 -0.091 0.000 0.858 162 N CB -0.214 38.242 38.487 -0.052 0.000 0.989 162 N HN 0.684 nan 8.380 nan 0.000 0.426 163 N N 0.351 118.907 118.700 -0.240 0.000 2.188 163 N HA -0.050 4.688 4.740 -0.004 0.000 0.184 163 N C 1.781 177.188 175.510 -0.172 0.000 1.018 163 N CA 0.629 53.534 53.050 -0.242 0.000 0.858 163 N CB 0.089 38.351 38.487 -0.375 0.000 0.989 163 N HN 0.228 nan 8.380 nan 0.000 0.426 164 I N 0.585 121.051 120.570 -0.173 0.000 2.315 164 I HA -0.203 3.964 4.170 -0.004 0.000 0.248 164 I C 2.093 178.097 176.117 -0.187 0.000 1.117 164 I CA 0.818 61.990 61.300 -0.214 0.000 1.404 164 I CB -0.115 37.737 38.000 -0.245 0.000 1.071 164 I HN 0.052 nan 8.210 nan 0.000 0.419 165 S N 0.619 116.236 115.700 -0.138 0.000 2.382 165 S HA -0.155 4.313 4.470 -0.004 0.000 0.228 165 S C 1.942 176.486 174.600 -0.093 0.000 1.027 165 S CA 1.188 59.324 58.200 -0.106 0.000 0.991 165 S CB -0.158 62.995 63.200 -0.078 0.000 0.823 165 S HN 0.392 nan 8.310 nan 0.000 0.469 166 K N 0.806 121.150 120.400 -0.094 0.000 2.097 166 K HA -0.037 4.281 4.320 -0.004 0.000 0.206 166 K C 2.374 178.924 176.600 -0.084 0.000 1.049 166 K CA 1.058 57.295 56.287 -0.084 0.000 0.933 166 K CB -0.496 31.955 32.500 -0.082 0.000 0.717 166 K HN 0.417 nan 8.250 nan 0.000 0.442 167 G N 1.658 110.413 108.800 -0.075 0.000 2.421 167 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.216 167 G HA3 -0.237 3.720 3.960 -0.004 0.000 0.216 167 G C 1.511 176.424 174.900 0.022 0.000 1.171 167 G CA 0.763 45.853 45.100 -0.017 0.000 0.775 167 G HN 0.136 nan 8.290 nan 0.000 0.543 168 I N 0.342 120.887 120.570 -0.042 0.000 2.226 168 I HA -0.144 4.024 4.170 -0.004 0.000 0.245 168 I C 2.755 178.858 176.117 -0.023 0.000 1.100 168 I CA 0.457 61.743 61.300 -0.023 0.000 1.374 168 I CB -0.242 37.713 38.000 -0.074 0.000 1.057 168 I HN 0.019 nan 8.210 nan 0.000 0.413 169 V N 1.019 120.898 119.914 -0.059 0.000 2.407 169 V HA -0.279 3.838 4.120 -0.004 0.000 0.248 169 V C 2.507 178.532 176.094 -0.116 0.000 1.055 169 V CA 1.862 64.119 62.300 -0.071 0.000 1.049 169 V CB -0.671 31.109 31.823 -0.071 0.000 0.662 169 V HN 0.372 nan 8.190 nan 0.000 0.455 170 K N 0.218 120.503 120.400 -0.192 0.000 2.097 170 K HA -0.155 4.163 4.320 -0.004 0.000 0.206 170 K C 1.380 177.652 176.600 -0.545 0.000 1.049 170 K CA 1.756 57.801 56.287 -0.404 0.000 0.933 170 K CB -0.377 31.783 32.500 -0.566 0.000 0.717 170 K HN 0.543 nan 8.250 nan 0.000 0.442 171 Y N -0.417 119.858 120.300 -0.042 0.000 2.607 171 Y HA 0.417 4.966 4.550 -0.002 0.000 0.266 171 Y C 1.497 177.374 175.900 -0.037 0.000 1.178 171 Y CA 0.003 58.081 58.100 -0.038 0.000 1.226 171 Y CB -0.114 38.322 38.460 -0.041 0.000 1.144 171 Y HN 0.092 nan 8.280 nan 0.000 0.528 172 A N 0.377 123.215 122.820 0.030 0.000 1.978 172 A HA -0.250 4.067 4.320 -0.004 0.000 0.220 172 A C 1.790 179.384 177.584 0.016 0.000 1.170 172 A CA 2.180 54.226 52.037 0.016 0.000 0.636 172 A CB -0.494 18.498 19.000 -0.015 0.000 0.810 172 A HN 0.516 nan 8.150 nan 0.000 0.448 173 N N -0.217 118.489 118.700 0.011 0.000 2.409 173 N HA -0.018 4.719 4.740 -0.004 0.000 0.179 173 N C 1.693 177.218 175.510 0.026 0.000 1.032 173 N CA 1.125 54.181 53.050 0.010 0.000 0.898 173 N CB -0.029 38.458 38.487 -0.001 0.000 0.971 173 N HN 0.391 nan 8.380 nan 0.000 0.441 174 S N -0.993 114.741 115.700 0.056 0.000 2.387 174 S HA 0.149 4.617 4.470 -0.004 0.000 0.226 174 S C 1.138 175.758 174.600 0.033 0.000 1.026 174 S CA 0.960 59.198 58.200 0.063 0.000 0.972 174 S CB 0.001 63.281 63.200 0.133 0.000 0.814 174 S HN 0.526 nan 8.310 nan 0.000 0.477 175 G N 0.328 109.146 108.800 0.030 0.000 2.871 175 G HA2 0.433 4.390 3.960 -0.004 0.000 0.282 175 G HA3 0.433 4.390 3.960 -0.004 0.000 0.282 175 G C -0.267 174.636 174.900 0.005 0.000 1.212 175 G CA 0.207 45.311 45.100 0.007 0.000 0.812 175 G HN 0.258 nan 8.290 nan 0.000 0.547 176 S N -0.642 115.056 115.700 -0.004 0.000 2.601 176 S HA 0.362 4.830 4.470 -0.004 0.000 0.244 176 S C 0.116 174.712 174.600 -0.007 0.000 1.001 176 S CA -0.232 57.966 58.200 -0.004 0.000 0.984 176 S CB 0.399 63.596 63.200 -0.006 0.000 0.842 176 S HN 0.474 nan 8.310 nan 0.000 0.474 177 V N 3.789 123.699 119.914 -0.007 0.000 2.470 177 V HA 0.428 4.546 4.120 -0.004 0.000 0.276 177 V C 0.247 176.326 176.094 -0.025 0.000 1.040 177 V CA -0.062 62.229 62.300 -0.015 0.000 1.008 177 V CB -0.077 31.736 31.823 -0.016 0.000 0.990 177 V HN 0.447 nan 8.190 nan 0.000 0.477 178 R N 3.368 123.842 120.500 -0.044 0.000 2.888 178 R HA 0.572 4.910 4.340 -0.004 0.000 0.264 178 R C -1.103 175.131 176.300 -0.111 0.000 1.045 178 R CA -1.240 54.823 56.100 -0.061 0.000 0.962 178 R CB 1.976 32.247 30.300 -0.048 0.000 1.210 178 R HN 0.513 nan 8.270 nan 0.000 0.479 179 L N 1.157 122.308 121.223 -0.119 0.000 2.278 179 L HA 0.376 4.714 4.340 -0.004 0.000 0.287 179 L C 1.048 177.794 176.870 -0.206 0.000 1.072 179 L CA 0.535 55.274 54.840 -0.168 0.000 0.819 179 L CB 1.151 43.142 42.059 -0.112 0.000 1.176 179 L HN 0.870 nan 8.230 nan 0.000 0.435 180 G N 3.010 111.551 108.800 -0.432 0.000 2.494 180 G HA2 0.464 4.421 3.960 -0.004 0.000 0.216 180 G HA3 0.464 4.421 3.960 -0.004 0.000 0.216 180 G C 0.505 175.324 174.900 -0.135 0.000 1.140 180 G CA 0.596 45.429 45.100 -0.445 0.000 0.801 180 G HN 1.116 nan 8.290 nan 0.000 0.536 181 G N -1.393 107.346 108.800 -0.101 0.000 2.320 181 G HA2 0.400 4.358 3.960 -0.004 0.000 0.297 181 G HA3 0.400 4.358 3.960 -0.004 0.000 0.297 181 G C -2.334 172.665 174.900 0.164 0.000 1.344 181 G CA -0.862 44.317 45.100 0.131 0.000 0.851 181 G HN 0.265 nan 8.290 nan 0.000 0.567 182 L N 0.082 121.401 121.223 0.159 0.000 2.346 182 L HA 0.741 5.078 4.340 -0.004 0.000 0.276 182 L C -0.091 176.870 176.870 0.151 0.000 1.006 182 L CA -0.724 54.197 54.840 0.134 0.000 0.817 182 L CB 1.730 43.836 42.059 0.079 0.000 1.272 182 L HN 0.508 nan 8.230 nan 0.000 0.421 183 I N 2.571 123.224 120.570 0.138 0.000 2.405 183 I HA 0.207 4.375 4.170 -0.004 0.000 0.280 183 I C -0.405 175.750 176.117 0.063 0.000 1.027 183 I CA -0.452 60.919 61.300 0.119 0.000 1.161 183 I CB 1.429 39.504 38.000 0.125 0.000 1.300 183 I HN 0.511 nan 8.210 nan 0.000 0.463 184 C N 6.985 126.312 119.300 0.045 0.000 2.520 184 C HA 0.114 4.572 4.460 -0.004 0.000 0.369 184 C C 0.671 175.559 174.990 -0.170 0.000 1.244 184 C CA -0.215 58.800 59.018 -0.005 0.000 1.677 184 C CB -1.301 26.510 27.740 0.118 0.000 2.324 184 C HN 0.784 nan 8.230 nan 0.000 0.557 185 N N 4.395 123.021 118.700 -0.124 0.000 2.439 185 N HA 0.102 4.840 4.740 -0.004 0.000 0.249 185 N C -0.183 175.212 175.510 -0.191 0.000 1.003 185 N CA -0.116 52.829 53.050 -0.175 0.000 0.942 185 N CB 0.703 39.150 38.487 -0.066 0.000 1.115 185 N HN 0.723 nan 8.380 nan 0.000 0.505 186 S N 2.417 117.906 115.700 -0.351 0.000 2.549 186 S HA 0.090 4.558 4.470 -0.004 0.000 0.286 186 S C 1.008 175.557 174.600 -0.084 0.000 1.314 186 S CA -0.060 57.999 58.200 -0.236 0.000 1.062 186 S CB 0.331 63.310 63.200 -0.367 0.000 0.865 186 S HN 0.557 nan 8.310 nan 0.000 0.498 187 R N 3.021 123.513 120.500 -0.013 0.000 2.546 187 R HA 0.193 4.531 4.340 -0.004 0.000 0.320 187 R C 0.040 176.358 176.300 0.030 0.000 1.021 187 R CA -0.225 55.879 56.100 0.007 0.000 1.088 187 R CB -0.661 29.648 30.300 0.014 0.000 1.278 187 R HN 0.761 nan 8.270 nan 0.000 0.557 188 N N 1.273 120.005 118.700 0.053 0.000 2.721 188 N HA -0.137 4.600 4.740 -0.004 0.000 0.249 188 N C -0.726 174.826 175.510 0.070 0.000 1.072 188 N CA 1.279 54.374 53.050 0.075 0.000 0.710 188 N CB -0.989 37.526 38.487 0.047 0.000 0.993 188 N HN 0.157 nan 8.380 nan 0.000 0.547 189 T N -0.172 114.430 114.554 0.079 0.000 2.889 189 T HA 0.119 4.467 4.350 -0.004 0.000 0.291 189 T C 1.318 176.059 174.700 0.068 0.000 0.995 189 T CA -0.503 61.636 62.100 0.066 0.000 1.092 189 T CB 1.684 70.589 68.868 0.062 0.000 0.954 189 T HN 0.030 nan 8.240 nan 0.000 0.506 190 D N 1.820 122.252 120.400 0.052 0.000 2.160 190 D HA -0.123 4.515 4.640 -0.004 0.000 0.189 190 D C 1.476 177.795 176.300 0.032 0.000 1.003 190 D CA 1.627 55.652 54.000 0.041 0.000 0.846 190 D CB 0.191 41.016 40.800 0.042 0.000 0.949 190 D HN 0.374 nan 8.370 nan 0.000 0.446 191 R N -0.274 120.261 120.500 0.058 0.000 2.700 191 R HA 0.181 4.518 4.340 -0.004 0.000 0.377 191 R C 0.916 177.213 176.300 -0.005 0.000 1.130 191 R CA -0.107 56.029 56.100 0.061 0.000 1.055 191 R CB 0.503 30.919 30.300 0.194 0.000 1.387 191 R HN 0.185 nan 8.270 nan 0.000 0.580 192 E N 1.715 121.919 120.200 0.007 0.000 2.118 192 E HA -0.234 4.113 4.350 -0.004 0.000 0.195 192 E C 1.063 177.653 176.600 -0.016 0.000 0.992 192 E CA 1.951 58.361 56.400 0.017 0.000 0.804 192 E CB 0.269 30.040 29.700 0.118 0.000 0.741 192 E HN 0.372 nan 8.360 nan 0.000 0.458 193 D N 0.507 120.865 120.400 -0.070 0.000 2.117 193 D HA -0.229 4.408 4.640 -0.004 0.000 0.197 193 D C 1.514 177.710 176.300 -0.173 0.000 0.987 193 D CA 1.376 55.280 54.000 -0.160 0.000 0.829 193 D CB -0.629 39.836 40.800 -0.558 0.000 0.961 193 D HN 0.377 nan 8.370 nan 0.000 0.460 194 E N -0.266 119.806 120.200 -0.213 0.000 2.106 194 E HA -0.065 4.282 4.350 -0.004 0.000 0.192 194 E C 2.139 178.360 176.600 -0.633 0.000 0.984 194 E CA 0.294 56.536 56.400 -0.263 0.000 0.806 194 E CB -0.116 29.542 29.700 -0.071 0.000 0.750 194 E HN 0.178 nan 8.360 nan 0.000 0.458 195 L N 1.077 121.803 121.223 -0.828 0.000 2.056 195 L HA -0.107 4.231 4.340 -0.004 0.000 0.207 195 L C 1.969 178.574 176.870 -0.441 0.000 1.078 195 L CA 1.456 55.698 54.840 -0.996 0.000 0.749 195 L CB -0.193 41.534 42.059 -0.554 0.000 0.901 195 L HN 0.157 nan 8.230 nan 0.000 0.433 196 I N -0.911 119.519 120.570 -0.234 0.000 2.876 196 I HA -0.148 4.020 4.170 -0.004 0.000 0.264 196 I C 2.232 178.301 176.117 -0.081 0.000 1.204 196 I CA 0.934 62.175 61.300 -0.100 0.000 1.485 196 I CB -0.148 37.843 38.000 -0.015 0.000 1.103 196 I HN 0.316 nan 8.210 nan 0.000 0.446 197 I N 1.015 121.515 120.570 -0.116 0.000 2.252 197 I HA -0.221 3.946 4.170 -0.004 0.000 0.245 197 I C 2.628 178.710 176.117 -0.058 0.000 1.102 197 I CA 1.282 62.542 61.300 -0.066 0.000 1.385 197 I CB -0.320 37.639 38.000 -0.069 0.000 1.064 197 I HN 0.172 nan 8.210 nan 0.000 0.414 198 A N 0.267 123.018 122.820 -0.115 0.000 2.014 198 A HA -0.115 4.202 4.320 -0.004 0.000 0.218 198 A C 2.325 179.902 177.584 -0.011 0.000 1.163 198 A CA 0.930 52.947 52.037 -0.033 0.000 0.652 198 A CB -0.544 18.455 19.000 -0.001 0.000 0.808 198 A HN 0.421 nan 8.150 nan 0.000 0.449 199 L N -0.803 120.393 121.223 -0.046 0.000 2.072 199 L HA -0.111 4.226 4.340 -0.004 0.000 0.205 199 L C 2.862 179.734 176.870 0.003 0.000 1.079 199 L CA 1.399 56.233 54.840 -0.008 0.000 0.752 199 L CB -0.528 41.523 42.059 -0.014 0.000 0.906 199 L HN 0.425 nan 8.230 nan 0.000 0.436 200 A N 0.121 122.940 122.820 -0.001 0.000 1.908 200 A HA -0.268 4.050 4.320 -0.004 0.000 0.218 200 A C 1.885 179.478 177.584 0.014 0.000 1.181 200 A CA 2.136 54.180 52.037 0.011 0.000 0.627 200 A CB -0.858 18.153 19.000 0.019 0.000 0.818 200 A HN 0.636 nan 8.150 nan 0.000 0.445 201 N N -0.660 118.049 118.700 0.016 0.000 2.188 201 N HA -0.120 4.618 4.740 -0.004 0.000 0.184 201 N C 1.664 177.187 175.510 0.022 0.000 1.018 201 N CA 0.957 54.020 53.050 0.021 0.000 0.858 201 N CB -0.097 38.407 38.487 0.028 0.000 0.989 201 N HN 0.315 nan 8.380 nan 0.000 0.426 202 K N 1.265 121.680 120.400 0.024 0.000 2.057 202 K HA -0.067 4.251 4.320 -0.004 0.000 0.207 202 K C 1.954 178.563 176.600 0.014 0.000 1.049 202 K CA 0.783 57.084 56.287 0.024 0.000 0.931 202 K CB -0.267 32.252 32.500 0.031 0.000 0.714 202 K HN 0.280 nan 8.250 nan 0.000 0.440 203 L N -0.497 120.731 121.223 0.010 0.000 2.313 203 L HA -0.026 4.312 4.340 -0.004 0.000 0.214 203 L C 1.219 178.088 176.870 -0.001 0.000 1.119 203 L CA 0.807 55.647 54.840 0.000 0.000 0.809 203 L CB -0.280 41.777 42.059 -0.004 0.000 0.933 203 L HN 0.437 nan 8.230 nan 0.000 0.449 204 G N -0.212 108.592 108.800 0.006 0.000 2.130 204 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.216 204 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.216 204 G C 0.254 175.158 174.900 0.007 0.000 0.999 204 G CA 0.383 45.487 45.100 0.006 0.000 0.686 204 G HN 0.305 nan 8.290 nan 0.000 0.515 205 T N -0.944 113.617 114.554 0.011 0.000 2.619 205 T HA 0.760 5.108 4.350 -0.004 0.000 0.244 205 T C -0.207 174.512 174.700 0.033 0.000 0.893 205 T CA 0.762 62.873 62.100 0.018 0.000 1.093 205 T CB 1.193 70.065 68.868 0.006 0.000 1.567 205 T HN 0.941 nan 8.240 nan 0.000 0.549 206 Q N 0.260 120.091 119.800 0.051 0.000 2.456 206 Q HA 0.532 4.870 4.340 -0.004 0.000 0.283 206 Q C -1.080 174.967 176.000 0.079 0.000 1.084 206 Q CA -0.968 54.872 55.803 0.063 0.000 0.801 206 Q CB 1.914 30.699 28.738 0.078 0.000 1.434 206 Q HN 0.661 nan 8.270 nan 0.000 0.419 207 M N 3.511 123.154 119.600 0.072 0.000 2.435 207 M HA 0.251 4.729 4.480 -0.004 0.000 0.344 207 M C -0.295 176.074 176.300 0.115 0.000 1.329 207 M CA -0.176 55.177 55.300 0.089 0.000 1.320 207 M CB 0.245 32.884 32.600 0.066 0.000 1.309 207 M HN 0.975 nan 8.290 nan 0.000 0.451 208 I N 3.104 123.767 120.570 0.155 0.000 2.916 208 I HA -0.089 4.078 4.170 -0.004 0.000 0.267 208 I C -0.391 175.860 176.117 0.224 0.000 1.263 208 I CA 0.926 62.330 61.300 0.173 0.000 1.471 208 I CB 0.002 38.124 38.000 0.203 0.000 1.089 208 I HN 0.769 nan 8.210 nan 0.000 0.468 209 H N -1.530 117.592 119.070 0.087 0.000 3.114 209 H HA 0.187 4.741 4.556 -0.005 0.000 0.325 209 H C -1.602 173.796 175.328 0.117 0.000 1.206 209 H CA -0.869 55.229 56.048 0.084 0.000 1.316 209 H CB 0.901 30.685 29.762 0.036 0.000 1.981 209 H HN -0.061 nan 8.280 nan 0.000 0.527 210 F N 5.642 125.298 119.950 -0.489 0.000 2.313 210 F HA 0.513 5.037 4.527 -0.005 0.000 0.369 210 F C -1.043 174.544 175.800 -0.356 0.000 1.109 210 F CA -0.528 57.282 58.000 -0.317 0.000 1.132 210 F CB 0.326 39.166 39.000 -0.266 0.000 1.291 210 F HN 0.293 nan 8.300 nan 0.000 0.496 211 V N 8.634 128.251 119.914 -0.495 0.000 2.455 211 V HA 0.260 4.378 4.120 -0.004 0.000 0.273 211 V C -1.996 173.723 176.094 -0.626 0.000 1.045 211 V CA -1.560 60.534 62.300 -0.344 0.000 0.976 211 V CB 0.629 32.377 31.823 -0.125 0.000 0.993 211 V HN 0.624 nan 8.190 nan 0.000 0.475 212 P HA 0.305 nan 4.420 nan 0.000 0.277 212 P C -0.579 176.607 177.300 -0.190 0.000 1.240 212 P CA -0.734 62.197 63.100 -0.283 0.000 0.798 212 P CB 0.619 32.275 31.700 -0.073 0.000 0.979 213 R N 2.329 122.756 120.500 -0.122 0.000 2.248 213 R HA 0.277 4.614 4.340 -0.004 0.000 0.328 213 R C -0.639 175.640 176.300 -0.036 0.000 1.067 213 R CA 0.198 56.258 56.100 -0.067 0.000 0.924 213 R CB -0.055 30.220 30.300 -0.041 0.000 1.013 213 R HN 0.412 nan 8.270 nan 0.000 0.454 214 D N 2.744 123.127 120.400 -0.028 0.000 2.896 214 D HA 0.136 4.773 4.640 -0.004 0.000 0.241 214 D C -0.255 176.045 176.300 -0.001 0.000 1.188 214 D CA -0.582 53.411 54.000 -0.013 0.000 0.879 214 D CB 1.596 42.384 40.800 -0.020 0.000 1.553 214 D HN 0.572 nan 8.370 nan 0.000 0.515 215 N N 1.127 119.828 118.700 0.002 0.000 2.453 215 N HA -0.103 4.634 4.740 -0.004 0.000 0.183 215 N C 1.719 177.229 175.510 -0.000 0.000 1.041 215 N CA 0.253 53.302 53.050 -0.001 0.000 0.900 215 N CB 0.403 38.891 38.487 0.002 0.000 0.961 215 N HN 0.176 nan 8.380 nan 0.000 0.443 216 V N 0.129 120.058 119.914 0.024 0.000 2.720 216 V HA -0.177 3.940 4.120 -0.004 0.000 0.256 216 V C 1.788 177.876 176.094 -0.010 0.000 1.082 216 V CA 1.246 63.575 62.300 0.049 0.000 1.101 216 V CB -0.267 31.619 31.823 0.103 0.000 0.693 216 V HN 0.125 nan 8.190 nan 0.000 0.479 217 V N -0.207 119.707 119.914 0.000 0.000 2.295 217 V HA -0.300 3.817 4.120 -0.004 0.000 0.246 217 V C 2.505 178.547 176.094 -0.087 0.000 1.049 217 V CA 2.446 64.735 62.300 -0.019 0.000 1.024 217 V CB -0.670 31.169 31.823 0.027 0.000 0.648 217 V HN 0.544 nan 8.190 nan 0.000 0.447 218 Q N -0.505 119.249 119.800 -0.076 0.000 2.167 218 Q HA -0.096 4.242 4.340 -0.004 0.000 0.202 218 Q C 2.334 178.244 176.000 -0.150 0.000 0.970 218 Q CA 1.358 57.106 55.803 -0.092 0.000 0.855 218 Q CB -0.309 28.395 28.738 -0.058 0.000 0.911 218 Q HN 0.532 nan 8.270 nan 0.000 0.438 219 R N -0.624 119.761 120.500 -0.192 0.000 2.115 219 R HA 0.075 4.413 4.340 -0.004 0.000 0.226 219 R C 2.032 177.914 176.300 -0.697 0.000 1.100 219 R CA 0.972 56.883 56.100 -0.314 0.000 0.980 219 R CB -0.181 30.006 30.300 -0.189 0.000 0.875 219 R HN 0.220 nan 8.270 nan 0.000 0.445 220 A N 1.147 123.536 122.820 -0.718 0.000 1.929 220 A HA -0.123 4.195 4.320 -0.004 0.000 0.216 220 A C 1.754 179.113 177.584 -0.375 0.000 1.176 220 A CA 1.042 52.626 52.037 -0.755 0.000 0.628 220 A CB -0.123 18.657 19.000 -0.368 0.000 0.816 220 A HN 0.245 nan 8.150 nan 0.000 0.444 221 E N -0.193 119.857 120.200 -0.249 0.000 2.285 221 E HA -0.087 4.261 4.350 -0.004 0.000 0.194 221 E C 1.824 178.345 176.600 -0.131 0.000 0.997 221 E CA 1.086 57.395 56.400 -0.153 0.000 0.845 221 E CB -0.261 29.372 29.700 -0.111 0.000 0.782 221 E HN 0.900 nan 8.360 nan 0.000 0.491 222 I N -1.439 119.040 120.570 -0.151 0.000 2.617 222 I HA -0.062 4.106 4.170 -0.004 0.000 0.256 222 I C 1.972 178.027 176.117 -0.105 0.000 1.167 222 I CA 0.708 61.943 61.300 -0.108 0.000 1.469 222 I CB -0.035 37.909 38.000 -0.094 0.000 1.098 222 I HN -0.196 nan 8.210 nan 0.000 0.436 223 R N 1.333 121.741 120.500 -0.153 0.000 2.339 223 R HA 0.114 4.452 4.340 -0.004 0.000 0.199 223 R C 0.549 176.786 176.300 -0.106 0.000 1.018 223 R CA 0.157 56.184 56.100 -0.122 0.000 1.036 223 R CB -0.554 29.667 30.300 -0.133 0.000 0.899 223 R HN 0.302 nan 8.270 nan 0.000 0.473 224 R N 0.289 120.737 120.500 -0.087 0.000 3.423 224 R HA -0.158 4.179 4.340 -0.004 0.000 0.271 224 R C -0.843 175.484 176.300 0.045 0.000 1.093 224 R CA 1.157 57.241 56.100 -0.027 0.000 0.730 224 R CB -1.237 29.061 30.300 -0.003 0.000 1.190 224 R HN 0.342 nan 8.270 nan 0.000 0.437 225 M N -2.725 116.866 119.600 -0.015 0.000 2.755 225 M HA 0.464 4.942 4.480 -0.004 0.000 0.273 225 M C -0.013 176.243 176.300 -0.073 0.000 1.278 225 M CA -0.688 54.629 55.300 0.027 0.000 0.819 225 M CB 1.765 34.390 32.600 0.042 0.000 1.694 225 M HN 0.039 nan 8.290 nan 0.000 0.460 226 T N -0.963 113.525 114.554 -0.110 0.000 2.882 226 T HA 0.397 4.745 4.350 -0.004 0.000 0.287 226 T C 1.064 175.706 174.700 -0.097 0.000 1.014 226 T CA -0.738 61.265 62.100 -0.161 0.000 1.049 226 T CB 1.157 69.876 68.868 -0.248 0.000 1.001 226 T HN 0.485 nan 8.240 nan 0.000 0.525 227 V N 1.534 121.420 119.914 -0.048 0.000 2.515 227 V HA -0.115 4.002 4.120 -0.004 0.000 0.250 227 V C 2.592 178.719 176.094 0.055 0.000 1.058 227 V CA 1.059 63.410 62.300 0.085 0.000 1.064 227 V CB -0.939 30.994 31.823 0.184 0.000 0.675 227 V HN 0.784 nan 8.190 nan 0.000 0.461 228 I N 0.214 120.761 120.570 -0.038 0.000 2.335 228 I HA -0.244 3.923 4.170 -0.004 0.000 0.251 228 I C 2.474 178.494 176.117 -0.162 0.000 1.129 228 I CA 1.930 63.186 61.300 -0.074 0.000 1.402 228 I CB -0.761 37.168 38.000 -0.118 0.000 1.069 228 I HN 0.529 nan 8.210 nan 0.000 0.424 229 E N -0.308 119.714 120.200 -0.297 0.000 2.127 229 E HA -0.189 4.158 4.350 -0.004 0.000 0.191 229 E C 2.347 178.914 176.600 -0.056 0.000 0.964 229 E CA 0.269 56.480 56.400 -0.315 0.000 0.832 229 E CB -0.101 29.281 29.700 -0.531 0.000 0.790 229 E HN 0.406 nan 8.360 nan 0.000 0.465 230 Y N 0.976 121.199 120.300 -0.128 0.000 2.089 230 Y HA -0.153 4.394 4.550 -0.004 0.000 0.282 230 Y C 0.677 176.548 175.900 -0.048 0.000 1.139 230 Y CA 1.719 59.773 58.100 -0.077 0.000 1.123 230 Y CB 0.444 38.863 38.460 -0.069 0.000 0.980 230 Y HN -0.084 nan 8.280 nan 0.000 0.493 231 D N -0.073 120.300 120.400 -0.046 0.000 2.405 231 D HA 0.201 4.838 4.640 -0.004 0.000 0.264 231 D C -2.184 174.102 176.300 -0.023 0.000 1.240 231 D CA -2.315 51.604 54.000 -0.134 0.000 0.893 231 D CB 0.972 41.686 40.800 -0.143 0.000 1.198 231 D HN 0.095 nan 8.370 nan 0.000 0.514 232 P HA -0.123 nan 4.420 nan 0.000 0.226 232 P C 0.681 177.983 177.300 0.004 0.000 1.146 232 P CA 0.719 63.821 63.100 0.004 0.000 0.773 232 P CB 0.495 32.202 31.700 0.012 0.000 0.772 233 K N -0.765 119.627 120.400 -0.013 0.000 2.379 233 K HA 0.245 4.563 4.320 -0.004 0.000 0.194 233 K C 1.239 177.836 176.600 -0.005 0.000 1.031 233 K CA -0.147 56.133 56.287 -0.011 0.000 1.037 233 K CB 0.148 32.634 32.500 -0.023 0.000 0.824 233 K HN 0.054 nan 8.250 nan 0.000 0.516 234 A N 1.751 124.572 122.820 0.001 0.000 2.406 234 A HA 0.001 4.319 4.320 -0.004 0.000 0.243 234 A C 1.096 178.686 177.584 0.009 0.000 1.082 234 A CA 0.031 52.076 52.037 0.012 0.000 0.786 234 A CB 0.418 19.442 19.000 0.040 0.000 1.029 234 A HN 0.167 nan 8.150 nan 0.000 0.495 235 K N -0.368 120.033 120.400 0.003 0.000 2.097 235 K HA -0.190 4.127 4.320 -0.004 0.000 0.206 235 K C 1.965 178.542 176.600 -0.039 0.000 1.049 235 K CA 1.904 58.185 56.287 -0.010 0.000 0.933 235 K CB -0.081 32.415 32.500 -0.007 0.000 0.717 235 K HN 0.742 nan 8.250 nan 0.000 0.442 236 Q N 0.239 120.009 119.800 -0.051 0.000 2.226 236 Q HA -0.041 4.297 4.340 -0.004 0.000 0.204 236 Q C 1.616 177.516 176.000 -0.167 0.000 0.975 236 Q CA 1.649 57.360 55.803 -0.152 0.000 0.866 236 Q CB -0.190 28.495 28.738 -0.087 0.000 0.915 236 Q HN 0.402 nan 8.270 nan 0.000 0.440 237 A N 0.224 123.049 122.820 0.009 0.000 1.930 237 A HA -0.158 4.160 4.320 -0.004 0.000 0.217 237 A C 1.700 179.303 177.584 0.031 0.000 1.175 237 A CA 1.666 53.756 52.037 0.088 0.000 0.627 237 A CB -0.450 18.593 19.000 0.072 0.000 0.815 237 A HN 0.398 nan 8.150 nan 0.000 0.443 238 D N -0.534 119.859 120.400 -0.012 0.000 2.317 238 D HA -0.062 4.576 4.640 -0.004 0.000 0.211 238 D C 1.641 177.910 176.300 -0.052 0.000 0.966 238 D CA 0.550 54.539 54.000 -0.018 0.000 0.876 238 D CB -0.035 40.762 40.800 -0.006 0.000 0.927 238 D HN 0.444 nan 8.370 nan 0.000 0.519 239 E N 0.179 120.313 120.200 -0.110 0.000 2.072 239 E HA -0.120 4.228 4.350 -0.004 0.000 0.190 239 E C 1.905 178.327 176.600 -0.297 0.000 0.982 239 E CA 0.636 56.949 56.400 -0.145 0.000 0.803 239 E CB -0.304 29.279 29.700 -0.196 0.000 0.755 239 E HN 0.426 nan 8.360 nan 0.000 0.453 240 Y N 1.019 121.252 120.300 -0.112 0.000 2.373 240 Y HA -0.019 4.528 4.550 -0.005 0.000 0.293 240 Y C 2.395 178.184 175.900 -0.185 0.000 1.129 240 Y CA 0.645 58.645 58.100 -0.167 0.000 1.226 240 Y CB -0.221 38.164 38.460 -0.125 0.000 1.000 240 Y HN -0.039 nan 8.280 nan 0.000 0.549 241 R N -0.445 120.054 120.500 -0.002 0.000 2.090 241 R HA -0.050 4.287 4.340 -0.004 0.000 0.228 241 R C 2.496 178.742 176.300 -0.090 0.000 1.110 241 R CA 0.947 57.026 56.100 -0.035 0.000 0.973 241 R CB -0.446 29.848 30.300 -0.010 0.000 0.869 241 R HN 0.285 nan 8.270 nan 0.000 0.440 242 A N 1.377 124.110 122.820 -0.144 0.000 1.877 242 A HA -0.170 4.147 4.320 -0.004 0.000 0.216 242 A C 2.077 179.500 177.584 -0.269 0.000 1.186 242 A CA 1.138 53.072 52.037 -0.171 0.000 0.620 242 A CB -0.525 18.386 19.000 -0.148 0.000 0.822 242 A HN 0.250 nan 8.150 nan 0.000 0.443 243 L N -0.158 120.772 121.223 -0.487 0.000 2.042 243 L HA -0.094 4.244 4.340 -0.004 0.000 0.210 243 L C 2.606 179.355 176.870 -0.203 0.000 1.076 243 L CA 2.334 56.955 54.840 -0.366 0.000 0.749 243 L CB -0.723 41.135 42.059 -0.334 0.000 0.893 243 L HN 0.335 nan 8.230 nan 0.000 0.432 244 A N -0.797 121.916 122.820 -0.178 0.000 1.969 244 A HA -0.148 4.169 4.320 -0.004 0.000 0.218 244 A C 2.324 179.841 177.584 -0.112 0.000 1.169 244 A CA 1.210 53.145 52.037 -0.169 0.000 0.635 244 A CB -0.479 18.432 19.000 -0.148 0.000 0.810 244 A HN 0.407 nan 8.150 nan 0.000 0.445 245 R N 0.138 120.594 120.500 -0.074 0.000 2.066 245 R HA -0.049 4.289 4.340 -0.004 0.000 0.232 245 R C 1.949 178.245 176.300 -0.006 0.000 1.131 245 R CA 1.616 57.701 56.100 -0.025 0.000 0.955 245 R CB -0.634 29.658 30.300 -0.013 0.000 0.851 245 R HN 0.573 nan 8.270 nan 0.000 0.432 246 K N 0.220 120.609 120.400 -0.020 0.000 2.209 246 K HA -0.048 4.270 4.320 -0.004 0.000 0.204 246 K C 2.019 178.628 176.600 0.014 0.000 1.048 246 K CA 0.880 57.176 56.287 0.014 0.000 0.940 246 K CB 0.040 32.556 32.500 0.027 0.000 0.729 246 K HN -0.039 nan 8.250 nan 0.000 0.451 247 V N 0.509 120.388 119.914 -0.058 0.000 2.379 247 V HA -0.177 3.941 4.120 -0.004 0.000 0.245 247 V C 2.135 178.259 176.094 0.049 0.000 1.044 247 V CA 1.219 63.464 62.300 -0.091 0.000 1.036 247 V CB -0.037 31.624 31.823 -0.270 0.000 0.664 247 V HN 0.053 nan 8.190 nan 0.000 0.453 248 V N 0.322 120.269 119.914 0.055 0.000 2.407 248 V HA -0.222 3.895 4.120 -0.004 0.000 0.248 248 V C 1.858 178.060 176.094 0.180 0.000 1.055 248 V CA 2.089 64.513 62.300 0.206 0.000 1.049 248 V CB -0.543 31.382 31.823 0.169 0.000 0.662 248 V HN 0.588 nan 8.190 nan 0.000 0.455 249 D N -0.699 119.771 120.400 0.116 0.000 2.339 249 D HA 0.052 4.689 4.640 -0.004 0.000 0.217 249 D C 0.728 177.094 176.300 0.110 0.000 1.050 249 D CA 0.032 54.094 54.000 0.102 0.000 0.856 249 D CB -0.296 40.548 40.800 0.075 0.000 0.922 249 D HN 0.386 nan 8.370 nan 0.000 0.518 250 N N 1.257 120.040 118.700 0.138 0.000 2.468 250 N HA -0.029 4.708 4.740 -0.004 0.000 0.265 250 N C 0.654 176.255 175.510 0.151 0.000 1.199 250 N CA 0.266 53.412 53.050 0.160 0.000 0.928 250 N CB 0.868 39.502 38.487 0.244 0.000 1.059 250 N HN -0.328 nan 8.380 nan 0.000 0.467 251 K N 2.292 122.762 120.400 0.116 0.000 2.438 251 K HA 0.301 4.618 4.320 -0.004 0.000 0.206 251 K C -0.732 175.912 176.600 0.075 0.000 1.081 251 K CA -0.277 56.065 56.287 0.090 0.000 1.053 251 K CB 0.082 32.624 32.500 0.070 0.000 0.908 251 K HN 0.519 nan 8.250 nan 0.000 0.556 252 L N 2.480 123.752 121.223 0.082 0.000 2.363 252 L HA 0.309 4.647 4.340 -0.004 0.000 0.286 252 L C -1.318 175.576 176.870 0.041 0.000 1.106 252 L CA 0.066 54.941 54.840 0.058 0.000 0.859 252 L CB 0.168 42.265 42.059 0.062 0.000 1.223 252 L HN -0.103 nan 8.230 nan 0.000 0.446 253 L N 7.176 128.411 121.223 0.020 0.000 2.388 253 L HA 0.459 4.797 4.340 -0.004 0.000 0.267 253 L C -0.219 176.642 176.870 -0.016 0.000 0.995 253 L CA -0.404 54.429 54.840 -0.011 0.000 0.864 253 L CB 1.388 43.446 42.059 -0.002 0.000 1.216 253 L HN 0.416 nan 8.230 nan 0.000 0.430 254 V N 0.843 120.741 119.914 -0.028 0.000 2.994 254 V HA 0.645 4.763 4.120 -0.004 0.000 0.318 254 V C 0.253 176.328 176.094 -0.031 0.000 1.085 254 V CA -0.896 61.391 62.300 -0.022 0.000 0.998 254 V CB 2.554 34.368 31.823 -0.014 0.000 1.063 254 V HN 0.427 nan 8.190 nan 0.000 0.447 255 I N 4.569 125.125 120.570 -0.024 0.000 2.291 255 I HA 0.350 4.517 4.170 -0.004 0.000 0.292 255 I C -1.831 174.269 176.117 -0.029 0.000 1.064 255 I CA -1.576 59.707 61.300 -0.029 0.000 1.269 255 I CB 1.282 39.268 38.000 -0.023 0.000 1.418 255 I HN 0.622 nan 8.210 nan 0.000 0.485 256 P HA 0.109 nan 4.420 nan 0.000 0.273 256 P C -1.108 176.176 177.300 -0.028 0.000 1.250 256 P CA -0.433 62.647 63.100 -0.032 0.000 0.793 256 P CB 0.640 32.314 31.700 -0.042 0.000 1.011 257 N N 0.622 119.310 118.700 -0.020 0.000 2.706 257 N HA 0.318 5.056 4.740 -0.004 0.000 0.240 257 N C -2.599 172.902 175.510 -0.014 0.000 1.039 257 N CA -1.390 51.651 53.050 -0.015 0.000 0.888 257 N CB 0.445 38.928 38.487 -0.007 0.000 1.128 257 N HN 0.249 nan 8.380 nan 0.000 0.512 258 P HA 0.069 nan 4.420 nan 0.000 0.271 258 P C -0.001 177.298 177.300 -0.003 0.000 1.220 258 P CA -0.169 62.921 63.100 -0.017 0.000 0.768 258 P CB 0.617 32.298 31.700 -0.031 0.000 0.848 259 I N -0.221 120.354 120.570 0.008 0.000 2.970 259 I HA 0.508 4.675 4.170 -0.004 0.000 0.310 259 I C 0.518 176.652 176.117 0.029 0.000 1.010 259 I CA -0.715 60.597 61.300 0.021 0.000 1.228 259 I CB 0.920 38.938 38.000 0.030 0.000 1.433 259 I HN 0.246 nan 8.210 nan 0.000 0.573 260 T N 0.231 114.805 114.554 0.033 0.000 2.874 260 T HA 0.218 4.565 4.350 -0.004 0.000 0.281 260 T C 0.892 175.624 174.700 0.053 0.000 0.994 260 T CA -0.771 61.352 62.100 0.039 0.000 1.015 260 T CB 1.328 70.213 68.868 0.029 0.000 1.028 260 T HN 0.657 nan 8.240 nan 0.000 0.523 261 M N 0.611 120.247 119.600 0.060 0.000 2.296 261 M HA -0.063 4.415 4.480 -0.004 0.000 0.265 261 M C 1.496 177.821 176.300 0.042 0.000 1.064 261 M CA 1.216 56.554 55.300 0.064 0.000 1.109 261 M CB -1.299 31.333 32.600 0.053 0.000 1.396 261 M HN 0.714 nan 8.290 nan 0.000 0.430 262 D N 0.106 120.526 120.400 0.033 0.000 2.097 262 D HA -0.158 4.480 4.640 -0.004 0.000 0.195 262 D C 1.746 178.066 176.300 0.034 0.000 0.989 262 D CA 1.206 55.222 54.000 0.027 0.000 0.827 262 D CB -0.124 40.689 40.800 0.021 0.000 0.966 262 D HN 0.485 nan 8.370 nan 0.000 0.456 263 E N 0.051 120.274 120.200 0.038 0.000 2.265 263 E HA -0.147 4.200 4.350 -0.004 0.000 0.196 263 E C 1.966 178.600 176.600 0.058 0.000 0.996 263 E CA 0.134 56.561 56.400 0.044 0.000 0.832 263 E CB 0.083 29.808 29.700 0.041 0.000 0.756 263 E HN 0.099 nan 8.360 nan 0.000 0.491 264 L N 1.258 122.517 121.223 0.060 0.000 2.095 264 L HA -0.106 4.231 4.340 -0.004 0.000 0.204 264 L C 1.837 178.747 176.870 0.068 0.000 1.080 264 L CA 1.687 56.570 54.840 0.071 0.000 0.759 264 L CB -0.066 42.044 42.059 0.085 0.000 0.914 264 L HN -0.007 nan 8.230 nan 0.000 0.439 265 E N -0.540 119.692 120.200 0.052 0.000 2.106 265 E HA -0.230 4.118 4.350 -0.004 0.000 0.192 265 E C 1.910 178.540 176.600 0.051 0.000 0.984 265 E CA 1.290 57.716 56.400 0.044 0.000 0.806 265 E CB -0.082 29.634 29.700 0.026 0.000 0.750 265 E HN 0.602 nan 8.360 nan 0.000 0.458 266 E N 0.407 120.636 120.200 0.049 0.000 2.268 266 E HA -0.157 4.191 4.350 -0.004 0.000 0.195 266 E C 1.826 178.472 176.600 0.075 0.000 0.995 266 E CA 0.291 56.719 56.400 0.045 0.000 0.836 266 E CB 0.117 29.838 29.700 0.035 0.000 0.763 266 E HN 0.062 nan 8.360 nan 0.000 0.491 267 L N 0.329 121.623 121.223 0.118 0.000 2.095 267 L HA -0.062 4.276 4.340 -0.004 0.000 0.204 267 L C 1.885 178.920 176.870 0.275 0.000 1.080 267 L CA 1.402 56.375 54.840 0.221 0.000 0.759 267 L CB -0.275 41.889 42.059 0.174 0.000 0.914 267 L HN 0.151 nan 8.230 nan 0.000 0.439 268 L N -1.763 119.558 121.223 0.163 0.000 2.201 268 L HA -0.195 4.142 4.340 -0.004 0.000 0.212 268 L C 2.397 179.337 176.870 0.117 0.000 1.105 268 L CA 1.013 55.939 54.840 0.143 0.000 0.775 268 L CB -0.329 41.782 42.059 0.087 0.000 0.913 268 L HN 0.291 nan 8.230 nan 0.000 0.440 269 M N -0.783 118.862 119.600 0.075 0.000 2.156 269 M HA -0.190 4.287 4.480 -0.004 0.000 0.264 269 M C 2.202 178.495 176.300 -0.012 0.000 1.067 269 M CA 1.537 56.854 55.300 0.028 0.000 1.131 269 M CB -0.238 32.369 32.600 0.011 0.000 1.368 269 M HN 0.132 nan 8.290 nan 0.000 0.416 270 E N -0.167 120.004 120.200 -0.047 0.000 2.268 270 E HA -0.150 4.197 4.350 -0.004 0.000 0.195 270 E C 0.718 177.006 176.600 -0.521 0.000 0.995 270 E CA 0.952 57.190 56.400 -0.270 0.000 0.836 270 E CB 0.180 29.677 29.700 -0.339 0.000 0.763 270 E HN 0.466 nan 8.360 nan 0.000 0.491 271 F N -0.793 119.161 119.950 0.007 0.000 2.639 271 F HA 0.309 4.833 4.527 -0.005 0.000 0.302 271 F C 1.141 176.944 175.800 0.006 0.000 1.097 271 F CA 0.291 58.295 58.000 0.006 0.000 1.294 271 F CB 1.388 40.394 39.000 0.010 0.000 1.027 271 F HN 0.050 nan 8.300 nan 0.000 0.550 272 G N 0.905 109.759 108.800 0.090 0.000 2.221 272 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.265 272 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.265 272 G C 0.808 175.752 174.900 0.072 0.000 1.041 272 G CA 0.608 45.744 45.100 0.059 0.000 0.807 272 G HN 0.273 nan 8.290 nan 0.000 0.502 273 I N -1.089 119.534 120.570 0.089 0.000 2.729 273 I HA 0.342 4.509 4.170 -0.004 0.000 0.256 273 I C 1.633 177.779 176.117 0.049 0.000 1.115 273 I CA 0.813 62.155 61.300 0.070 0.000 1.446 273 I CB -0.618 37.430 38.000 0.080 0.000 1.176 273 I HN 0.471 nan 8.210 nan 0.000 0.446 274 M N 2.170 121.800 119.600 0.050 0.000 2.472 274 M HA 0.293 4.770 4.480 -0.004 0.000 0.331 274 M C -0.318 175.997 176.300 0.026 0.000 1.170 274 M CA -0.474 54.846 55.300 0.034 0.000 1.009 274 M CB 2.012 34.633 32.600 0.034 0.000 1.672 274 M HN 0.150 nan 8.290 nan 0.000 0.453 275 E N 2.337 122.546 120.200 0.016 0.000 2.283 275 E HA 0.334 4.681 4.350 -0.004 0.000 0.271 275 E C -0.820 175.782 176.600 0.004 0.000 1.031 275 E CA -0.955 55.450 56.400 0.008 0.000 0.868 275 E CB 1.817 31.521 29.700 0.006 0.000 1.094 275 E HN 0.536 nan 8.360 nan 0.000 0.401 276 V N 2.004 121.917 119.914 -0.001 0.000 2.599 276 V HA -0.003 4.114 4.120 -0.004 0.000 0.300 276 V C -0.758 175.333 176.094 -0.004 0.000 1.034 276 V CA 0.456 62.753 62.300 -0.005 0.000 1.115 276 V CB 0.081 31.897 31.823 -0.012 0.000 0.934 276 V HN 0.847 nan 8.190 nan 0.000 0.485 277 E N 5.628 125.827 120.200 -0.003 0.000 2.272 277 E HA 0.573 4.921 4.350 -0.004 0.000 0.269 277 E C -1.238 175.360 176.600 -0.003 0.000 0.877 277 E CA -0.853 55.545 56.400 -0.003 0.000 0.755 277 E CB 1.731 31.430 29.700 -0.001 0.000 1.192 277 E HN 0.717 nan 8.360 nan 0.000 0.422 278 D N 1.911 122.309 120.400 -0.003 0.000 2.392 278 D HA 0.227 4.864 4.640 -0.004 0.000 0.246 278 D C -0.160 176.138 176.300 -0.003 0.000 1.013 278 D CA -0.728 53.270 54.000 -0.003 0.000 0.993 278 D CB 1.490 42.288 40.800 -0.004 0.000 1.219 278 D HN 0.411 nan 8.370 nan 0.000 0.538 279 E N -0.501 119.698 120.200 -0.002 0.000 2.489 279 E HA -0.022 4.325 4.350 -0.004 0.000 0.193 279 E C 1.407 178.006 176.600 -0.002 0.000 1.057 279 E CA 0.195 56.593 56.400 -0.002 0.000 0.866 279 E CB 0.141 29.840 29.700 -0.002 0.000 0.916 279 E HN 0.397 nan 8.360 nan 0.000 0.500 280 S N -0.364 115.335 115.700 -0.002 0.000 2.478 280 S HA 0.018 4.486 4.470 -0.004 0.000 0.222 280 S C 1.666 176.265 174.600 -0.002 0.000 1.008 280 S CA 0.291 58.490 58.200 -0.002 0.000 0.928 280 S CB -0.042 63.157 63.200 -0.003 0.000 0.781 280 S HN 0.472 nan 8.310 nan 0.000 0.518 281 I N -0.882 119.687 120.570 -0.002 0.000 3.427 281 I HA 0.303 4.471 4.170 -0.004 0.000 0.288 281 I C 0.162 176.278 176.117 -0.002 0.000 1.249 281 I CA -0.071 61.227 61.300 -0.002 0.000 1.421 281 I CB -0.256 37.742 38.000 -0.003 0.000 1.086 281 I HN -0.114 nan 8.210 nan 0.000 0.448 282 V N 4.250 124.163 119.914 -0.002 0.000 2.434 282 V HA 0.308 4.426 4.120 -0.004 0.000 0.281 282 V C 1.340 177.433 176.094 -0.002 0.000 1.005 282 V CA 1.241 63.539 62.300 -0.002 0.000 1.089 282 V CB -0.437 31.385 31.823 -0.002 0.000 0.978 282 V HN 0.801 nan 8.190 nan 0.000 0.474 283 G N 4.410 113.209 108.800 -0.002 0.000 2.238 283 G HA2 -0.159 3.799 3.960 -0.004 0.000 0.217 283 G HA3 -0.159 3.799 3.960 -0.004 0.000 0.217 283 G C 0.243 175.141 174.900 -0.002 0.000 0.996 283 G CA -0.462 44.637 45.100 -0.002 0.000 0.632 283 G HN 0.498 nan 8.290 nan 0.000 0.503 284 K N 2.337 122.736 120.400 -0.002 0.000 2.130 284 K HA 0.549 4.867 4.320 -0.004 0.000 0.268 284 K C 1.126 177.725 176.600 -0.002 0.000 0.983 284 K CA 0.271 56.557 56.287 -0.002 0.000 0.893 284 K CB 1.404 33.903 32.500 -0.002 0.000 1.066 284 K HN 0.494 nan 8.250 nan 0.000 0.450 285 T N -1.156 113.397 114.554 -0.002 0.000 2.640 285 T HA 0.074 4.421 4.350 -0.004 0.000 0.316 285 T C 1.538 176.237 174.700 -0.001 0.000 1.036 285 T CA 0.139 62.238 62.100 -0.001 0.000 1.009 285 T CB 0.459 69.326 68.868 -0.001 0.000 1.017 285 T HN 0.511 nan 8.240 nan 0.000 0.530 286 A N 0.628 123.447 122.820 -0.001 0.000 1.902 286 A HA -0.079 4.238 4.320 -0.004 0.000 0.217 286 A C 2.256 179.840 177.584 -0.001 0.000 1.181 286 A CA 1.629 53.665 52.037 -0.001 0.000 0.623 286 A CB -1.071 17.928 19.000 -0.001 0.000 0.818 286 A HN 1.014 nan 8.150 nan 0.000 0.443 287 E N -0.734 119.465 120.200 -0.001 0.000 2.418 287 E HA -0.102 4.246 4.350 -0.004 0.000 0.197 287 E C 1.359 177.958 176.600 -0.001 0.000 1.026 287 E CA 1.186 57.585 56.400 -0.001 0.000 0.862 287 E CB -0.044 29.655 29.700 -0.001 0.000 0.799 287 E HN 0.614 nan 8.360 nan 0.000 0.518 288 E N 0.778 120.977 120.200 -0.001 0.000 2.083 288 E HA 0.052 4.399 4.350 -0.004 0.000 0.193 288 E C 0.928 177.527 176.600 -0.002 0.000 0.950 288 E CA 0.960 57.359 56.400 -0.001 0.000 0.849 288 E CB 0.522 30.221 29.700 -0.001 0.000 0.827 288 E HN 0.241 nan 8.360 nan 0.000 0.465 289 V N 0.000 119.913 119.914 -0.002 0.000 2.409 289 V HA 0.000 4.117 4.120 -0.004 0.000 0.244 289 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 289 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556