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 1esd_1_A DATA FIRST_RESID 4 DATA SEQUENCE DPVPTVFFGD SYTANFGIAP VTNQDSERGW cFQAKENYPA VATRSLADKG DATA SEQUENCE ITLDVQADVS cGGALIHHFW EKQELPFGAG ELPPQQDALK QDTQLTVGSL DATA SEQUENCE GGNTLGFNRI LKQcSDELRK PSLLPGDPVD GDEPAAKcGE FFGTGDGKQW DATA SEQUENCE LDDQFERVGA ELEELLDRIG YFAPDAKRVL VGYPRLVPED TTKcLTAAPG DATA SEQUENCE QTQLPFADIP QDALPVLDQI QKRLNDAMKK AAADGGADFV DLYAGTGANT DATA SEQUENCE AcDGADRGIG GLLEDSQLEL LGTKIPWYAH PNDKGRDIQA KQVADKIEEI DATA SEQUENCE LN 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.310 176.300 0.017 0.000 2.045 4 D CA 0.000 54.009 54.000 0.015 0.000 0.868 4 D CB 0.000 40.808 40.800 0.013 0.000 0.688 5 P HA 0.191 nan 4.420 nan 0.000 0.269 5 P C -0.446 176.865 177.300 0.018 0.000 1.215 5 P CA -0.410 62.703 63.100 0.021 0.000 0.780 5 P CB 0.709 32.421 31.700 0.020 0.000 0.898 6 V N 4.161 124.086 119.914 0.018 0.000 2.266 6 V HA 0.204 4.326 4.120 0.003 0.000 0.271 6 V C -2.196 173.901 176.094 0.005 0.000 1.032 6 V CA -1.912 60.395 62.300 0.011 0.000 0.806 6 V CB 0.764 32.593 31.823 0.010 0.000 1.052 6 V HN 0.506 nan 8.190 nan 0.000 0.449 7 P HA 0.072 nan 4.420 nan 0.000 0.260 7 P C -0.081 177.206 177.300 -0.021 0.000 1.172 7 P CA 0.854 63.956 63.100 0.004 0.000 0.760 7 P CB 0.254 31.961 31.700 0.011 0.000 0.773 8 T N 2.600 117.126 114.554 -0.046 0.000 2.876 8 T HA 0.489 4.841 4.350 0.003 0.000 0.289 8 T C -0.563 174.047 174.700 -0.150 0.000 1.014 8 T CA -0.476 61.533 62.100 -0.152 0.000 0.986 8 T CB 1.309 69.987 68.868 -0.317 0.000 1.021 8 T HN -0.053 nan 8.240 nan 0.000 0.458 9 V N 3.177 122.994 119.914 -0.161 0.000 2.540 9 V HA 0.597 4.719 4.120 0.003 0.000 0.302 9 V C -1.203 174.847 176.094 -0.073 0.000 1.035 9 V CA -0.869 61.421 62.300 -0.016 0.000 0.873 9 V CB 1.377 33.267 31.823 0.112 0.000 0.992 9 V HN 0.796 nan 8.190 nan 0.000 0.428 10 F N 5.579 125.615 119.950 0.143 0.000 2.458 10 F HA 0.799 5.328 4.527 0.003 0.000 0.336 10 F C -0.081 175.813 175.800 0.157 0.000 1.114 10 F CA -0.631 57.401 58.000 0.054 0.000 0.987 10 F CB 1.476 40.444 39.000 -0.053 0.000 1.130 10 F HN 0.538 nan 8.300 nan 0.000 0.458 11 F N -0.100 120.016 119.950 0.277 0.000 2.706 11 F HA 1.016 5.545 4.527 0.003 0.000 0.328 11 F C -0.031 175.907 175.800 0.230 0.000 1.123 11 F CA -1.218 56.935 58.000 0.255 0.000 0.978 11 F CB 1.439 40.658 39.000 0.366 0.000 1.404 11 F HN 0.846 nan 8.300 nan 0.000 0.497 12 G N 0.668 109.721 108.800 0.421 0.000 2.316 12 G HA2 0.332 4.293 3.960 0.003 0.000 0.349 12 G HA3 0.332 4.293 3.960 0.003 0.000 0.349 12 G C -2.067 172.998 174.900 0.275 0.000 1.274 12 G CA -0.221 45.044 45.100 0.275 0.000 1.018 12 G HN 1.227 nan 8.290 nan 0.000 0.486 13 D N -1.830 118.740 120.400 0.283 0.000 2.607 13 D HA 0.586 5.228 4.640 0.003 0.000 0.253 13 D C 1.996 178.500 176.300 0.340 0.000 1.171 13 D CA 0.959 55.144 54.000 0.308 0.000 1.084 13 D CB 0.084 41.088 40.800 0.340 0.000 1.203 13 D HN 1.152 nan 8.370 nan 0.000 0.629 14 S N -1.609 114.331 115.700 0.399 0.000 2.440 14 S HA -0.213 4.259 4.470 0.003 0.000 0.238 14 S C 1.518 176.381 174.600 0.439 0.000 1.010 14 S CA 0.682 59.121 58.200 0.398 0.000 0.972 14 S CB -0.884 62.533 63.200 0.362 0.000 0.774 14 S HN 0.474 nan 8.310 nan 0.000 0.501 15 Y N 1.737 122.283 120.300 0.411 0.000 2.546 15 Y HA 0.222 4.773 4.550 0.002 0.000 0.287 15 Y C 2.502 178.609 175.900 0.346 0.000 1.158 15 Y CA 0.715 59.060 58.100 0.407 0.000 1.307 15 Y CB -0.235 38.509 38.460 0.473 0.000 1.036 15 Y HN 0.342 nan 8.280 nan 0.000 0.532 16 T N -1.724 113.023 114.554 0.322 0.000 3.038 16 T HA 0.159 4.511 4.350 0.003 0.000 0.244 16 T C 2.126 176.744 174.700 -0.136 0.000 1.016 16 T CA 0.715 62.823 62.100 0.013 0.000 1.098 16 T CB -0.086 68.770 68.868 -0.020 0.000 0.954 16 T HN 0.240 nan 8.240 nan 0.000 0.469 17 A N 1.507 124.349 122.820 0.037 0.000 1.968 17 A HA 0.108 4.430 4.320 0.003 0.000 0.217 17 A C 0.739 178.359 177.584 0.060 0.000 1.169 17 A CA 0.883 52.946 52.037 0.043 0.000 0.638 17 A CB -0.595 18.484 19.000 0.131 0.000 0.812 17 A HN 0.646 nan 8.150 nan 0.000 0.446 18 N N -2.246 116.522 118.700 0.114 0.000 2.725 18 N HA -0.170 4.572 4.740 0.003 0.000 0.256 18 N C -0.428 175.158 175.510 0.126 0.000 1.087 18 N CA 0.435 53.556 53.050 0.117 0.000 0.690 18 N CB -1.614 36.920 38.487 0.078 0.000 0.891 18 N HN 0.525 nan 8.380 nan 0.000 0.553 19 F N 0.838 120.765 119.950 -0.039 0.000 2.623 19 F HA 0.287 4.816 4.527 0.002 0.000 0.383 19 F C 1.704 177.466 175.800 -0.063 0.000 1.077 19 F CA 2.016 59.932 58.000 -0.140 0.000 1.268 19 F CB 0.251 38.994 39.000 -0.429 0.000 1.053 19 F HN 0.409 nan 8.300 nan 0.000 0.571 20 G N 5.427 113.761 108.800 -0.776 0.000 2.313 20 G HA2 -0.244 3.718 3.960 0.003 0.000 0.215 20 G HA3 -0.244 3.718 3.960 0.003 0.000 0.215 20 G C 0.145 174.802 174.900 -0.405 0.000 1.023 20 G CA -0.037 44.668 45.100 -0.657 0.000 0.626 20 G HN 0.713 nan 8.290 nan 0.000 0.503 21 I N 2.182 122.706 120.570 -0.077 0.000 2.395 21 I HA 0.581 4.753 4.170 0.003 0.000 0.289 21 I C 0.635 176.681 176.117 -0.119 0.000 1.023 21 I CA 0.058 61.351 61.300 -0.012 0.000 1.350 21 I CB 1.507 39.557 38.000 0.084 0.000 1.409 21 I HN 0.446 nan 8.210 nan 0.000 0.507 22 A N 8.186 130.933 122.820 -0.122 0.000 2.469 22 A HA 0.841 5.162 4.320 0.003 0.000 0.299 22 A C -2.548 174.987 177.584 -0.080 0.000 1.098 22 A CA -1.313 50.651 52.037 -0.122 0.000 0.737 22 A CB 1.325 20.227 19.000 -0.163 0.000 1.312 22 A HN 0.550 nan 8.150 nan 0.000 0.414 23 P HA 0.331 nan 4.420 nan 0.000 0.272 23 P C -0.441 176.819 177.300 -0.066 0.000 1.223 23 P CA -0.037 63.019 63.100 -0.073 0.000 0.784 23 P CB 0.801 32.466 31.700 -0.059 0.000 0.923 24 V N 2.169 122.042 119.914 -0.068 0.000 2.686 24 V HA 0.223 4.344 4.120 0.003 0.000 0.295 24 V C 1.232 177.290 176.094 -0.060 0.000 1.057 24 V CA -0.099 62.166 62.300 -0.058 0.000 1.012 24 V CB 1.240 33.030 31.823 -0.055 0.000 1.006 24 V HN 0.867 nan 8.190 nan 0.000 0.477 25 T N 0.902 115.423 114.554 -0.055 0.000 2.899 25 T HA 0.319 4.671 4.350 0.003 0.000 0.284 25 T C 0.379 175.043 174.700 -0.061 0.000 1.004 25 T CA -0.162 61.908 62.100 -0.050 0.000 1.043 25 T CB 0.274 69.118 68.868 -0.040 0.000 1.013 25 T HN 0.781 nan 8.240 nan 0.000 0.518 26 N N 0.908 119.578 118.700 -0.051 0.000 2.708 26 N HA -0.215 4.526 4.740 0.003 0.000 0.249 26 N C 1.138 176.601 175.510 -0.079 0.000 1.097 26 N CA 0.797 53.815 53.050 -0.053 0.000 0.710 26 N CB -0.835 37.624 38.487 -0.047 0.000 1.032 26 N HN 0.630 nan 8.380 nan 0.000 0.551 27 Q N -0.050 119.699 119.800 -0.085 0.000 2.103 27 Q HA -0.244 4.097 4.340 0.003 0.000 0.213 27 Q C 0.673 176.616 176.000 -0.095 0.000 1.008 27 Q CA 2.101 57.843 55.803 -0.101 0.000 0.879 27 Q CB -0.258 28.436 28.738 -0.073 0.000 0.946 27 Q HN 0.563 nan 8.270 nan 0.000 0.413 28 D N -0.258 120.110 120.400 -0.055 0.000 2.336 28 D HA 0.105 4.746 4.640 0.003 0.000 0.228 28 D C -0.260 176.038 176.300 -0.005 0.000 1.120 28 D CA 0.000 53.986 54.000 -0.024 0.000 0.839 28 D CB 0.408 41.197 40.800 -0.018 0.000 0.932 28 D HN 0.077 nan 8.370 nan 0.000 0.509 29 S N -1.433 114.263 115.700 -0.008 0.000 2.851 29 S HA 0.232 4.704 4.470 0.003 0.000 0.317 29 S C 1.029 175.655 174.600 0.044 0.000 1.144 29 S CA -0.854 57.356 58.200 0.016 0.000 0.862 29 S CB 1.575 64.777 63.200 0.003 0.000 1.259 29 S HN -0.038 nan 8.310 nan 0.000 0.564 30 E N 0.469 120.700 120.200 0.052 0.000 2.153 30 E HA -0.097 4.254 4.350 0.003 0.000 0.194 30 E C 1.241 177.891 176.600 0.083 0.000 0.988 30 E CA 0.790 57.243 56.400 0.088 0.000 0.811 30 E CB 0.001 29.728 29.700 0.045 0.000 0.746 30 E HN 0.334 nan 8.360 nan 0.000 0.466 31 R N -0.447 120.065 120.500 0.019 0.000 2.328 31 R HA 0.029 4.370 4.340 0.003 0.000 0.206 31 R C 1.945 178.190 176.300 -0.092 0.000 0.990 31 R CA 0.265 56.355 56.100 -0.018 0.000 1.085 31 R CB 0.082 30.370 30.300 -0.020 0.000 0.998 31 R HN 0.140 nan 8.270 nan 0.000 0.484 32 G N 0.495 109.219 108.800 -0.126 0.000 2.418 32 G HA2 -0.235 3.727 3.960 0.003 0.000 0.217 32 G HA3 -0.235 3.727 3.960 0.003 0.000 0.217 32 G C 0.557 175.028 174.900 -0.716 0.000 1.158 32 G CA 0.182 45.078 45.100 -0.340 0.000 0.771 32 G HN 0.415 nan 8.290 nan 0.000 0.545 33 W N -0.276 120.748 121.300 -0.460 0.000 3.310 33 W HA 0.258 4.919 4.660 0.003 0.000 0.259 33 W C 1.802 177.970 176.519 -0.584 0.000 1.324 33 W CA -0.820 56.117 57.345 -0.681 0.000 1.636 33 W CB -0.348 28.909 29.460 -0.337 0.000 1.104 33 W HN 0.103 nan 8.180 nan 0.000 0.722 34 c N -1.327 117.103 118.600 -0.284 0.000 2.533 34 c HA 0.079 4.651 4.570 0.003 0.000 0.272 34 c C 0.562 174.682 174.090 0.050 0.000 1.371 34 c CA -0.161 56.132 56.329 -0.062 0.000 1.758 34 c CB -1.496 41.006 42.510 -0.014 0.000 1.972 34 c HN 0.347 nan 8.230 nan 0.000 0.522 35 F N 0.832 120.809 119.950 0.045 0.000 3.027 35 F HA -0.185 4.344 4.527 0.003 0.000 0.276 35 F C 0.588 176.382 175.800 -0.010 0.000 0.967 35 F CA 0.691 58.684 58.000 -0.011 0.000 0.929 35 F CB -2.002 37.059 39.000 0.102 0.000 0.873 35 F HN 0.413 nan 8.300 nan 0.000 0.787 36 Q N 1.198 121.044 119.800 0.077 0.000 2.389 36 Q HA 0.627 4.969 4.340 0.003 0.000 0.244 36 Q C 0.430 176.427 176.000 -0.005 0.000 1.056 36 Q CA 0.067 55.890 55.803 0.034 0.000 0.908 36 Q CB 0.966 29.707 28.738 0.005 0.000 1.273 36 Q HN 0.469 nan 8.270 nan 0.000 0.471 37 A N 3.756 126.571 122.820 -0.009 0.000 2.507 37 A HA -0.024 4.297 4.320 0.003 0.000 0.235 37 A C 0.806 178.360 177.584 -0.050 0.000 1.070 37 A CA 0.035 52.052 52.037 -0.033 0.000 0.768 37 A CB 0.475 19.459 19.000 -0.026 0.000 1.011 37 A HN 0.899 nan 8.150 nan 0.000 0.502 38 K N -0.025 120.345 120.400 -0.050 0.000 2.155 38 K HA -0.037 4.284 4.320 0.003 0.000 0.203 38 K C 0.369 176.932 176.600 -0.062 0.000 1.052 38 K CA 1.345 57.601 56.287 -0.053 0.000 0.948 38 K CB 0.227 32.700 32.500 -0.045 0.000 0.728 38 K HN 0.644 nan 8.250 nan 0.000 0.448 39 E N 1.800 121.968 120.200 -0.053 0.000 2.663 39 E HA 0.037 4.388 4.350 0.003 0.000 0.240 39 E C -0.980 175.587 176.600 -0.055 0.000 1.227 39 E CA -0.301 56.068 56.400 -0.052 0.000 1.528 39 E CB -0.298 29.384 29.700 -0.029 0.000 1.472 39 E HN 0.360 nan 8.360 nan 0.000 0.433 40 N N 0.297 118.936 118.700 -0.101 0.000 2.381 40 N HA -0.103 4.639 4.740 0.003 0.000 0.254 40 N C 1.251 176.674 175.510 -0.146 0.000 1.264 40 N CA -0.367 52.606 53.050 -0.129 0.000 0.942 40 N CB 0.308 38.676 38.487 -0.197 0.000 1.190 40 N HN 0.115 nan 8.380 nan 0.000 0.495 41 Y N -0.527 119.710 120.300 -0.106 0.000 2.114 41 Y HA 0.005 4.556 4.550 0.003 0.000 0.282 41 Y C -1.145 174.615 175.900 -0.233 0.000 1.165 41 Y CA 1.306 59.334 58.100 -0.120 0.000 1.148 41 Y CB -2.422 35.996 38.460 -0.070 0.000 0.972 41 Y HN 0.368 nan 8.280 nan 0.000 0.504 42 P HA -0.284 nan 4.420 nan 0.000 0.215 42 P C 1.853 178.778 177.300 -0.625 0.000 1.163 42 P CA 3.096 65.525 63.100 -1.118 0.000 0.894 42 P CB -0.375 30.202 31.700 -1.871 0.000 0.791 43 A N -0.842 121.746 122.820 -0.386 0.000 1.865 43 A HA -0.192 4.130 4.320 0.003 0.000 0.217 43 A C 2.372 179.895 177.584 -0.101 0.000 1.191 43 A CA 2.303 54.226 52.037 -0.190 0.000 0.623 43 A CB -1.762 17.157 19.000 -0.135 0.000 0.826 43 A HN 0.049 nan 8.150 nan 0.000 0.444 44 V N -0.152 119.718 119.914 -0.074 0.000 2.343 44 V HA -0.230 3.892 4.120 0.003 0.000 0.247 44 V C 3.053 179.149 176.094 0.003 0.000 1.051 44 V CA 1.953 64.241 62.300 -0.020 0.000 1.036 44 V CB -1.351 30.471 31.823 -0.001 0.000 0.654 44 V HN 0.628 nan 8.190 nan 0.000 0.451 45 A N -0.147 122.684 122.820 0.019 0.000 1.902 45 A HA -0.234 4.087 4.320 0.003 0.000 0.217 45 A C 2.401 180.030 177.584 0.076 0.000 1.181 45 A CA 2.512 54.591 52.037 0.070 0.000 0.623 45 A CB -1.055 18.032 19.000 0.144 0.000 0.818 45 A HN 0.502 nan 8.150 nan 0.000 0.443 46 T N -0.288 114.307 114.554 0.069 0.000 2.635 46 T HA -0.210 4.142 4.350 0.003 0.000 0.267 46 T C 2.086 176.822 174.700 0.059 0.000 1.040 46 T CA 1.847 64.003 62.100 0.094 0.000 1.156 46 T CB -0.253 68.667 68.868 0.086 0.000 0.863 46 T HN 0.531 nan 8.240 nan 0.000 0.430 47 R N 0.741 121.260 120.500 0.032 0.000 2.075 47 R HA -0.054 4.288 4.340 0.003 0.000 0.230 47 R C 3.038 179.353 176.300 0.026 0.000 1.140 47 R CA 1.682 57.796 56.100 0.023 0.000 0.928 47 R CB -0.575 29.731 30.300 0.010 0.000 0.834 47 R HN 0.255 nan 8.270 nan 0.000 0.429 48 S N 1.258 116.973 115.700 0.025 0.000 2.372 48 S HA -0.194 4.277 4.470 0.003 0.000 0.227 48 S C 1.979 176.597 174.600 0.031 0.000 1.044 48 S CA 1.362 59.577 58.200 0.024 0.000 1.050 48 S CB -0.368 62.847 63.200 0.024 0.000 0.901 48 S HN 0.222 nan 8.310 nan 0.000 0.447 49 L N 0.928 122.177 121.223 0.044 0.000 2.046 49 L HA -0.165 4.176 4.340 0.003 0.000 0.208 49 L C 2.827 179.720 176.870 0.038 0.000 1.077 49 L CA 1.136 56.004 54.840 0.046 0.000 0.747 49 L CB -0.800 41.298 42.059 0.066 0.000 0.896 49 L HN 0.357 nan 8.230 nan 0.000 0.432 50 A N 1.296 124.140 122.820 0.039 0.000 1.873 50 A HA -0.294 4.028 4.320 0.003 0.000 0.218 50 A C 1.686 179.285 177.584 0.024 0.000 1.193 50 A CA 2.295 54.351 52.037 0.032 0.000 0.629 50 A CB -0.955 18.063 19.000 0.030 0.000 0.826 50 A HN 0.653 nan 8.150 nan 0.000 0.447 51 D N -0.999 119.413 120.400 0.021 0.000 2.352 51 D HA -0.016 4.626 4.640 0.003 0.000 0.232 51 D C 1.052 177.361 176.300 0.016 0.000 1.055 51 D CA 0.658 54.668 54.000 0.016 0.000 0.891 51 D CB -0.083 40.724 40.800 0.013 0.000 0.897 51 D HN 0.475 nan 8.370 nan 0.000 0.529 52 K N -0.282 120.129 120.400 0.019 0.000 2.399 52 K HA 0.269 4.590 4.320 0.003 0.000 0.204 52 K C 1.083 177.693 176.600 0.017 0.000 1.023 52 K CA 0.262 56.559 56.287 0.017 0.000 1.127 52 K CB 0.759 33.270 32.500 0.018 0.000 0.856 52 K HN 0.252 nan 8.250 nan 0.000 0.514 53 G N 2.000 110.811 108.800 0.019 0.000 2.162 53 G HA2 -0.259 3.703 3.960 0.003 0.000 0.260 53 G HA3 -0.259 3.703 3.960 0.003 0.000 0.260 53 G C 0.155 175.068 174.900 0.022 0.000 0.976 53 G CA -0.104 45.007 45.100 0.019 0.000 0.655 53 G HN 0.287 nan 8.290 nan 0.000 0.533 54 I N 1.512 122.098 120.570 0.027 0.000 2.342 54 I HA 0.310 4.482 4.170 0.003 0.000 0.291 54 I C 0.111 176.250 176.117 0.037 0.000 1.010 54 I CA -0.055 61.263 61.300 0.031 0.000 1.308 54 I CB 1.551 39.572 38.000 0.035 0.000 1.400 54 I HN -0.027 nan 8.210 nan 0.000 0.488 55 T N 7.811 122.386 114.554 0.034 0.000 2.874 55 T HA 0.428 4.780 4.350 0.003 0.000 0.321 55 T C 0.026 174.751 174.700 0.041 0.000 1.075 55 T CA -0.436 61.687 62.100 0.038 0.000 0.966 55 T CB 0.248 69.133 68.868 0.029 0.000 1.001 55 T HN 0.273 nan 8.240 nan 0.000 0.476 56 L N 3.581 124.839 121.223 0.058 0.000 2.331 56 L HA 0.410 4.751 4.340 0.003 0.000 0.278 56 L C 0.395 177.302 176.870 0.063 0.000 1.106 56 L CA -0.617 54.261 54.840 0.064 0.000 0.824 56 L CB 0.670 42.794 42.059 0.109 0.000 1.142 56 L HN 0.567 nan 8.230 nan 0.000 0.443 57 D N 3.408 123.836 120.400 0.047 0.000 2.477 57 D HA 0.209 4.850 4.640 0.003 0.000 0.239 57 D C -0.533 175.800 176.300 0.055 0.000 1.102 57 D CA -0.455 53.574 54.000 0.048 0.000 0.901 57 D CB 1.194 42.014 40.800 0.034 0.000 1.026 57 D HN 0.069 nan 8.370 nan 0.000 0.515 58 V N 4.799 124.766 119.914 0.090 0.000 2.450 58 V HA -0.004 4.118 4.120 0.003 0.000 0.281 58 V C 1.417 177.565 176.094 0.090 0.000 1.019 58 V CA 0.462 62.837 62.300 0.125 0.000 1.062 58 V CB 0.820 32.782 31.823 0.231 0.000 0.979 58 V HN 0.586 nan 8.190 nan 0.000 0.477 59 Q N 3.825 123.667 119.800 0.070 0.000 2.297 59 Q HA 0.424 4.766 4.340 0.003 0.000 0.203 59 Q C 0.589 176.630 176.000 0.069 0.000 0.931 59 Q CA 0.960 56.795 55.803 0.055 0.000 0.885 59 Q CB 0.634 29.395 28.738 0.037 0.000 0.991 59 Q HN 0.867 nan 8.270 nan 0.000 0.498 60 A N 0.763 123.644 122.820 0.102 0.000 2.605 60 A HA 0.442 4.763 4.320 0.003 0.000 0.294 60 A C -2.031 175.658 177.584 0.176 0.000 1.062 60 A CA -0.692 51.410 52.037 0.107 0.000 0.682 60 A CB 1.704 20.752 19.000 0.079 0.000 1.278 60 A HN -0.003 nan 8.150 nan 0.000 0.410 61 D N 1.138 121.626 120.400 0.146 0.000 2.402 61 D HA 0.403 5.045 4.640 0.003 0.000 0.252 61 D C -0.121 176.249 176.300 0.118 0.000 1.294 61 D CA 0.144 54.251 54.000 0.177 0.000 0.948 61 D CB 1.469 42.336 40.800 0.112 0.000 1.202 61 D HN 0.996 nan 8.370 nan 0.000 0.561 62 V N 1.437 121.441 119.914 0.151 0.000 3.006 62 V HA 0.352 4.474 4.120 0.003 0.000 0.357 62 V C 0.464 176.644 176.094 0.143 0.000 1.377 62 V CA -0.357 62.013 62.300 0.116 0.000 1.198 62 V CB -0.701 31.180 31.823 0.096 0.000 1.216 62 V HN 0.414 nan 8.190 nan 0.000 0.520 63 S N -0.038 115.744 115.700 0.136 0.000 2.573 63 S HA 0.509 4.981 4.470 0.003 0.000 0.277 63 S C -0.089 174.577 174.600 0.111 0.000 1.346 63 S CA -0.060 58.221 58.200 0.135 0.000 1.034 63 S CB 1.304 64.550 63.200 0.076 0.000 0.879 63 S HN 0.909 nan 8.310 nan 0.000 0.528 64 c N 1.731 120.416 118.600 0.142 0.000 3.181 64 c HA 0.675 5.246 4.570 0.003 0.000 0.362 64 c C 0.480 174.675 174.090 0.175 0.000 1.125 64 c CA -0.159 56.247 56.329 0.128 0.000 1.265 64 c CB 0.523 43.081 42.510 0.080 0.000 1.632 64 c HN 1.262 nan 8.230 nan 0.000 0.525 65 G N 2.196 111.122 108.800 0.210 0.000 2.491 65 G HA2 0.472 4.434 3.960 0.003 0.000 0.242 65 G HA3 0.472 4.434 3.960 0.003 0.000 0.242 65 G C 1.212 176.221 174.900 0.182 0.000 1.266 65 G CA 0.475 45.719 45.100 0.239 0.000 0.844 65 G HN 2.483 nan 8.290 nan 0.000 0.571 66 G N 0.137 109.038 108.800 0.168 0.000 2.179 66 G HA2 0.099 4.060 3.960 0.003 0.000 0.260 66 G HA3 0.099 4.060 3.960 0.003 0.000 0.260 66 G C 0.790 175.800 174.900 0.183 0.000 0.977 66 G CA 0.634 45.817 45.100 0.138 0.000 0.641 66 G HN 2.023 nan 8.290 nan 0.000 0.533 67 A N 1.374 124.324 122.820 0.217 0.000 2.524 67 A HA 0.564 4.886 4.320 0.003 0.000 0.250 67 A C 0.917 178.642 177.584 0.235 0.000 1.078 67 A CA 0.277 52.506 52.037 0.320 0.000 0.761 67 A CB 0.195 19.346 19.000 0.252 0.000 1.012 67 A HN 0.606 nan 8.150 nan 0.000 0.500 68 L N 2.978 124.289 121.223 0.147 0.000 2.448 68 L HA 0.293 4.635 4.340 0.003 0.000 0.258 68 L C 1.773 178.487 176.870 -0.261 0.000 1.104 68 L CA -0.289 54.382 54.840 -0.282 0.000 0.800 68 L CB 0.567 42.157 42.059 -0.782 0.000 1.241 68 L HN 0.764 nan 8.230 nan 0.000 0.472 69 I N 0.120 120.514 120.570 -0.295 0.000 2.226 69 I HA -0.296 3.876 4.170 0.003 0.000 0.245 69 I C 2.238 178.039 176.117 -0.527 0.000 1.100 69 I CA 1.252 62.431 61.300 -0.203 0.000 1.374 69 I CB -0.436 37.525 38.000 -0.064 0.000 1.057 69 I HN 0.716 nan 8.210 nan 0.000 0.413 70 H N -0.157 118.474 119.070 -0.732 0.000 2.563 70 H HA -0.057 4.501 4.556 0.003 0.000 0.272 70 H C 1.241 175.881 175.328 -1.147 0.000 1.005 70 H CA 0.532 55.682 56.048 -1.497 0.000 1.171 70 H CB -0.611 28.670 29.762 -0.802 0.000 1.351 70 H HN 0.534 nan 8.280 nan 0.000 0.602 71 H N -0.728 118.173 119.070 -0.282 0.000 2.556 71 H HA -0.019 4.539 4.556 0.003 0.000 0.268 71 H C 1.244 176.497 175.328 -0.125 0.000 0.996 71 H CA 0.232 56.202 56.048 -0.130 0.000 1.157 71 H CB 0.138 29.882 29.762 -0.030 0.000 1.355 71 H HN 0.316 nan 8.280 nan 0.000 0.597 72 F N 0.216 120.041 119.950 -0.210 0.000 2.259 72 F HA -0.132 4.397 4.527 0.003 0.000 0.298 72 F C 1.147 177.006 175.800 0.100 0.000 1.088 72 F CA 0.922 58.895 58.000 -0.045 0.000 1.358 72 F CB 0.159 39.168 39.000 0.015 0.000 1.040 72 F HN 0.247 nan 8.300 nan 0.000 0.505 73 W N 0.003 121.397 121.300 0.155 0.000 2.702 73 W HA 0.458 5.119 4.660 0.003 0.000 0.369 73 W C -0.481 176.066 176.519 0.048 0.000 0.987 73 W CA -0.518 56.859 57.345 0.054 0.000 1.702 73 W CB -0.762 28.770 29.460 0.119 0.000 1.138 73 W HN -0.230 nan 8.180 nan 0.000 0.552 74 E N 1.055 121.240 120.200 -0.025 0.000 2.336 74 E HA 0.352 4.704 4.350 0.003 0.000 0.267 74 E C -0.990 175.646 176.600 0.060 0.000 0.906 74 E CA -1.425 54.994 56.400 0.032 0.000 0.781 74 E CB 1.884 31.553 29.700 -0.052 0.000 1.261 74 E HN -0.277 nan 8.360 nan 0.000 0.436 75 K N 1.466 121.886 120.400 0.034 0.000 2.401 75 K HA 0.036 4.357 4.320 0.003 0.000 0.278 75 K C -0.362 176.188 176.600 -0.084 0.000 1.018 75 K CA 0.198 56.472 56.287 -0.022 0.000 0.981 75 K CB 0.555 33.038 32.500 -0.030 0.000 0.933 75 K HN 0.285 nan 8.250 nan 0.000 0.477 76 Q N 2.068 121.724 119.800 -0.240 0.000 2.257 76 Q HA 0.120 4.461 4.340 0.003 0.000 0.255 76 Q C -1.051 174.802 176.000 -0.244 0.000 0.920 76 Q CA -0.423 55.080 55.803 -0.500 0.000 0.927 76 Q CB 1.011 29.397 28.738 -0.587 0.000 1.229 76 Q HN 0.458 nan 8.270 nan 0.000 0.433 77 E N 3.448 123.522 120.200 -0.210 0.000 2.081 77 E HA 0.203 4.554 4.350 0.003 0.000 0.276 77 E C -1.085 175.423 176.600 -0.154 0.000 0.950 77 E CA -0.616 55.705 56.400 -0.133 0.000 0.776 77 E CB 0.634 30.285 29.700 -0.082 0.000 1.094 77 E HN 0.474 nan 8.360 nan 0.000 0.402 78 L N 5.862 126.987 121.223 -0.163 0.000 2.436 78 L HA 0.324 4.665 4.340 0.003 0.000 0.265 78 L C -2.030 174.630 176.870 -0.351 0.000 1.168 78 L CA -2.155 52.567 54.840 -0.197 0.000 0.815 78 L CB -0.135 41.837 42.059 -0.145 0.000 1.109 78 L HN 0.500 nan 8.230 nan 0.000 0.462 79 P HA 0.188 nan 4.420 nan 0.000 0.272 79 P C -0.283 176.387 177.300 -1.049 0.000 1.223 79 P CA -0.119 62.385 63.100 -0.993 0.000 0.784 79 P CB 0.216 31.076 31.700 -1.400 0.000 0.923 80 F N -0.246 119.484 119.950 -0.366 0.000 2.825 80 F HA -0.198 4.331 4.527 0.003 0.000 0.358 80 F C 1.272 176.924 175.800 -0.246 0.000 0.639 80 F CA 1.554 59.365 58.000 -0.314 0.000 1.153 80 F CB -2.681 36.072 39.000 -0.411 0.000 1.610 80 F HN 0.677 nan 8.300 nan 0.000 0.305 81 G N -1.442 107.268 108.800 -0.150 0.000 2.135 81 G HA2 0.173 4.134 3.960 0.003 0.000 0.183 81 G HA3 0.173 4.134 3.960 0.003 0.000 0.183 81 G C 1.060 175.886 174.900 -0.123 0.000 1.004 81 G CA 0.743 45.780 45.100 -0.105 0.000 0.677 81 G HN 1.387 nan 8.290 nan 0.000 0.512 82 A N -0.597 122.082 122.820 -0.235 0.000 1.869 82 A HA 0.458 4.780 4.320 0.003 0.000 0.218 82 A C 2.262 179.788 177.584 -0.096 0.000 1.203 82 A CA 2.920 54.830 52.037 -0.213 0.000 0.638 82 A CB -0.304 18.435 19.000 -0.434 0.000 0.831 82 A HN 2.645 nan 8.150 nan 0.000 0.450 83 G N -2.453 106.282 108.800 -0.108 0.000 2.362 83 G HA2 0.387 4.348 3.960 0.003 0.000 0.288 83 G HA3 0.387 4.348 3.960 0.003 0.000 0.288 83 G C -1.645 173.208 174.900 -0.078 0.000 1.305 83 G CA -0.371 44.687 45.100 -0.069 0.000 0.910 83 G HN 0.264 nan 8.290 nan 0.000 0.518 84 E N 0.081 120.244 120.200 -0.061 0.000 2.166 84 E HA 0.561 4.913 4.350 0.003 0.000 0.275 84 E C -0.410 176.154 176.600 -0.061 0.000 0.941 84 E CA -0.565 55.795 56.400 -0.068 0.000 0.784 84 E CB 2.354 32.024 29.700 -0.051 0.000 1.115 84 E HN 0.408 nan 8.360 nan 0.000 0.399 85 L N 3.916 125.090 121.223 -0.082 0.000 2.360 85 L HA 0.455 4.796 4.340 0.003 0.000 0.271 85 L C -2.015 174.812 176.870 -0.071 0.000 1.057 85 L CA -2.052 52.747 54.840 -0.069 0.000 0.803 85 L CB 1.149 43.165 42.059 -0.071 0.000 1.207 85 L HN 0.268 nan 8.230 nan 0.000 0.445 86 P HA 0.256 nan 4.420 nan 0.000 0.276 86 P C -2.691 174.560 177.300 -0.081 0.000 1.252 86 P CA -1.905 61.159 63.100 -0.061 0.000 0.802 86 P CB -0.055 31.612 31.700 -0.055 0.000 1.035 87 P HA 0.003 nan 4.420 nan 0.000 0.263 87 P C 1.045 178.205 177.300 -0.234 0.000 1.175 87 P CA 0.512 63.532 63.100 -0.134 0.000 0.761 87 P CB 0.072 31.701 31.700 -0.118 0.000 0.794 88 Q N 2.285 121.919 119.800 -0.278 0.000 2.291 88 Q HA -0.245 4.097 4.340 0.003 0.000 0.206 88 Q C 1.925 177.492 176.000 -0.722 0.000 0.976 88 Q CA 1.242 56.841 55.803 -0.340 0.000 0.875 88 Q CB -0.226 28.445 28.738 -0.113 0.000 0.927 88 Q HN 0.650 nan 8.270 nan 0.000 0.450 89 Q N 0.627 119.733 119.800 -1.157 0.000 2.226 89 Q HA -0.193 4.148 4.340 0.003 0.000 0.204 89 Q C 0.659 176.235 176.000 -0.706 0.000 0.975 89 Q CA 1.415 56.508 55.803 -1.183 0.000 0.866 89 Q CB -0.137 28.028 28.738 -0.954 0.000 0.915 89 Q HN 0.219 nan 8.270 nan 0.000 0.440 90 D N 1.400 121.506 120.400 -0.490 0.000 2.265 90 D HA -0.079 4.563 4.640 0.003 0.000 0.208 90 D C 1.611 177.788 176.300 -0.205 0.000 0.977 90 D CA 1.325 55.143 54.000 -0.304 0.000 0.871 90 D CB -0.042 40.641 40.800 -0.195 0.000 0.925 90 D HN 0.503 nan 8.370 nan 0.000 0.485 91 A N -0.174 122.539 122.820 -0.179 0.000 2.123 91 A HA 0.093 4.415 4.320 0.003 0.000 0.214 91 A C 1.071 178.633 177.584 -0.037 0.000 1.152 91 A CA 0.036 52.031 52.037 -0.070 0.000 0.728 91 A CB -0.189 18.804 19.000 -0.012 0.000 0.814 91 A HN 0.155 nan 8.150 nan 0.000 0.464 92 L N 0.636 121.818 121.223 -0.069 0.000 2.439 92 L HA 0.217 4.559 4.340 0.003 0.000 0.269 92 L C 0.110 176.997 176.870 0.028 0.000 1.179 92 L CA 0.131 54.978 54.840 0.012 0.000 0.828 92 L CB 0.540 42.626 42.059 0.045 0.000 1.106 92 L HN 0.208 nan 8.230 nan 0.000 0.467 93 K N 1.767 122.201 120.400 0.057 0.000 2.395 93 K HA 0.298 4.620 4.320 0.003 0.000 0.247 93 K C 0.128 176.768 176.600 0.067 0.000 0.973 93 K CA -0.861 55.461 56.287 0.058 0.000 0.828 93 K CB 2.091 34.613 32.500 0.038 0.000 1.272 93 K HN 0.466 nan 8.250 nan 0.000 0.439 94 Q N 0.930 120.764 119.800 0.056 0.000 2.234 94 Q HA -0.197 4.145 4.340 0.003 0.000 0.206 94 Q C 1.084 177.098 176.000 0.023 0.000 0.980 94 Q CA 1.895 57.718 55.803 0.033 0.000 0.869 94 Q CB 0.003 28.747 28.738 0.011 0.000 0.912 94 Q HN 0.593 nan 8.270 nan 0.000 0.436 95 D N -0.449 119.965 120.400 0.024 0.000 2.349 95 D HA -0.051 4.591 4.640 0.003 0.000 0.224 95 D C -0.055 176.259 176.300 0.023 0.000 1.029 95 D CA 0.232 54.243 54.000 0.019 0.000 0.879 95 D CB -0.163 40.647 40.800 0.017 0.000 0.906 95 D HN -0.155 nan 8.370 nan 0.000 0.528 96 T N 1.319 115.892 114.554 0.032 0.000 2.817 96 T HA 0.052 4.403 4.350 0.003 0.000 0.295 96 T C 0.919 175.637 174.700 0.030 0.000 0.958 96 T CA 0.160 62.280 62.100 0.033 0.000 1.157 96 T CB 1.178 70.077 68.868 0.051 0.000 0.898 96 T HN 0.171 nan 8.240 nan 0.000 0.536 97 Q N 1.599 121.410 119.800 0.017 0.000 2.317 97 Q HA 0.327 4.669 4.340 0.003 0.000 0.220 97 Q C -0.254 175.753 176.000 0.011 0.000 0.873 97 Q CA -0.071 55.741 55.803 0.015 0.000 0.936 97 Q CB 0.575 29.319 28.738 0.009 0.000 1.105 97 Q HN 0.402 nan 8.270 nan 0.000 0.520 98 L N 0.773 121.994 121.223 -0.004 0.000 2.516 98 L HA 0.391 4.732 4.340 0.003 0.000 0.267 98 L C -1.311 175.537 176.870 -0.036 0.000 0.957 98 L CA -0.187 54.640 54.840 -0.021 0.000 0.860 98 L CB 2.250 44.280 42.059 -0.049 0.000 1.265 98 L HN -0.010 nan 8.230 nan 0.000 0.403 99 T N 2.021 116.599 114.554 0.041 0.000 2.812 99 T HA 0.849 5.201 4.350 0.003 0.000 0.282 99 T C -0.862 173.937 174.700 0.164 0.000 0.990 99 T CA -0.710 61.476 62.100 0.143 0.000 0.960 99 T CB 1.515 70.580 68.868 0.328 0.000 0.948 99 T HN 0.382 nan 8.240 nan 0.000 0.438 100 V N 2.149 122.075 119.914 0.019 0.000 2.577 100 V HA 0.966 5.088 4.120 0.003 0.000 0.303 100 V C 0.478 176.315 176.094 -0.427 0.000 1.042 100 V CA -0.246 62.008 62.300 -0.076 0.000 0.872 100 V CB 1.405 33.245 31.823 0.028 0.000 0.998 100 V HN 1.475 nan 8.190 nan 0.000 0.423 101 G N 2.554 110.950 108.800 -0.674 0.000 2.368 101 G HA2 0.598 4.559 3.960 0.003 0.000 0.293 101 G HA3 0.598 4.559 3.960 0.003 0.000 0.293 101 G C -1.131 173.492 174.900 -0.462 0.000 1.467 101 G CA -0.059 44.480 45.100 -0.935 0.000 0.804 101 G HN 1.022 nan 8.290 nan 0.000 0.535 102 S N -0.543 115.047 115.700 -0.184 0.000 2.561 102 S HA 0.861 5.333 4.470 0.003 0.000 0.303 102 S C -0.778 173.893 174.600 0.118 0.000 1.110 102 S CA -0.702 57.445 58.200 -0.089 0.000 1.034 102 S CB 1.650 64.728 63.200 -0.204 0.000 1.010 102 S HN 0.747 nan 8.310 nan 0.000 0.482 103 L N 2.111 123.451 121.223 0.194 0.000 2.434 103 L HA 0.787 5.128 4.340 0.003 0.000 0.260 103 L C 0.787 177.821 176.870 0.274 0.000 0.983 103 L CA -0.183 54.828 54.840 0.284 0.000 0.820 103 L CB 2.301 44.543 42.059 0.306 0.000 1.361 103 L HN 1.033 nan 8.230 nan 0.000 0.410 104 G N 0.898 109.847 108.800 0.248 0.000 3.033 104 G HA2 -0.192 3.769 3.960 0.003 0.000 0.196 104 G HA3 -0.192 3.769 3.960 0.003 0.000 0.196 104 G C 0.878 175.827 174.900 0.082 0.000 1.078 104 G CA 0.242 45.447 45.100 0.174 0.000 0.805 104 G HN 0.890 nan 8.290 nan 0.000 0.472 105 G N 1.287 110.123 108.800 0.060 0.000 2.469 105 G HA2 -0.236 3.725 3.960 0.003 0.000 0.219 105 G HA3 -0.236 3.725 3.960 0.003 0.000 0.219 105 G C 1.457 176.296 174.900 -0.101 0.000 1.150 105 G CA 1.858 46.777 45.100 -0.301 0.000 0.763 105 G HN 0.505 nan 8.290 nan 0.000 0.561 106 N N 0.056 118.739 118.700 -0.028 0.000 2.331 106 N HA -0.042 4.699 4.740 0.003 0.000 0.180 106 N C 2.230 177.702 175.510 -0.063 0.000 1.019 106 N CA 1.273 54.318 53.050 -0.009 0.000 0.881 106 N CB -0.379 38.122 38.487 0.024 0.000 0.972 106 N HN 0.234 nan 8.380 nan 0.000 0.435 107 T N 1.530 116.022 114.554 -0.103 0.000 2.851 107 T HA 0.003 4.355 4.350 0.003 0.000 0.262 107 T C 2.001 176.593 174.700 -0.179 0.000 1.043 107 T CA 0.264 62.267 62.100 -0.162 0.000 1.140 107 T CB -0.126 68.638 68.868 -0.173 0.000 0.872 107 T HN 0.117 nan 8.240 nan 0.000 0.446 108 L N 1.315 122.421 121.223 -0.195 0.000 2.046 108 L HA 0.182 4.524 4.340 0.003 0.000 0.208 108 L C 1.300 178.054 176.870 -0.194 0.000 1.077 108 L CA 2.066 56.703 54.840 -0.337 0.000 0.747 108 L CB -0.728 41.082 42.059 -0.415 0.000 0.896 108 L HN 0.442 nan 8.230 nan 0.000 0.432 109 G N -1.748 107.029 108.800 -0.037 0.000 2.467 109 G HA2 -0.306 3.656 3.960 0.003 0.000 0.242 109 G HA3 -0.306 3.656 3.960 0.003 0.000 0.242 109 G C 0.339 175.297 174.900 0.097 0.000 1.127 109 G CA 0.133 45.285 45.100 0.086 0.000 0.924 109 G HN 0.390 nan 8.290 nan 0.000 0.499 110 F N 1.519 121.424 119.950 -0.075 0.000 2.293 110 F HA -0.090 4.439 4.527 0.002 0.000 0.300 110 F C 2.413 178.186 175.800 -0.044 0.000 1.086 110 F CA 1.983 59.925 58.000 -0.097 0.000 1.375 110 F CB 0.132 39.018 39.000 -0.190 0.000 1.045 110 F HN 0.501 nan 8.300 nan 0.000 0.516 111 N N 0.873 119.622 118.700 0.081 0.000 2.142 111 N HA -0.206 4.536 4.740 0.003 0.000 0.186 111 N C 1.673 177.165 175.510 -0.029 0.000 1.023 111 N CA 1.428 54.498 53.050 0.034 0.000 0.852 111 N CB -0.912 37.590 38.487 0.025 0.000 0.998 111 N HN 0.322 nan 8.380 nan 0.000 0.424 112 R N 0.185 120.676 120.500 -0.016 0.000 2.189 112 R HA 0.181 4.523 4.340 0.003 0.000 0.223 112 R C 2.148 178.396 176.300 -0.087 0.000 1.092 112 R CA 0.683 56.757 56.100 -0.044 0.000 0.989 112 R CB -0.206 30.094 30.300 0.001 0.000 0.876 112 R HN 0.304 nan 8.270 nan 0.000 0.457 113 I N 0.466 120.930 120.570 -0.177 0.000 2.584 113 I HA -0.179 3.993 4.170 0.003 0.000 0.255 113 I C 2.062 178.062 176.117 -0.194 0.000 1.145 113 I CA 0.818 61.960 61.300 -0.263 0.000 1.462 113 I CB -0.078 37.473 38.000 -0.748 0.000 1.102 113 I HN 0.103 nan 8.210 nan 0.000 0.433 114 L N 0.645 121.740 121.223 -0.212 0.000 1.988 114 L HA -0.177 4.164 4.340 0.003 0.000 0.207 114 L C 2.558 179.417 176.870 -0.019 0.000 1.071 114 L CA 1.550 56.349 54.840 -0.069 0.000 0.744 114 L CB -0.652 41.426 42.059 0.032 0.000 0.893 114 L HN 0.139 nan 8.230 nan 0.000 0.433 115 K N -0.235 120.147 120.400 -0.029 0.000 2.160 115 K HA -0.281 4.040 4.320 0.003 0.000 0.206 115 K C 2.081 178.640 176.600 -0.068 0.000 1.047 115 K CA 1.593 57.858 56.287 -0.036 0.000 0.930 115 K CB -0.157 32.313 32.500 -0.049 0.000 0.720 115 K HN 0.187 nan 8.250 nan 0.000 0.450 116 Q N 0.764 120.515 119.800 -0.082 0.000 2.020 116 Q HA -0.136 4.206 4.340 0.003 0.000 0.202 116 Q C 1.705 177.628 176.000 -0.129 0.000 0.982 116 Q CA 1.836 57.542 55.803 -0.161 0.000 0.838 116 Q CB -0.188 28.450 28.738 -0.167 0.000 0.899 116 Q HN 0.336 nan 8.270 nan 0.000 0.423 117 c N 0.479 119.063 118.600 -0.027 0.000 2.539 117 c HA 0.329 4.901 4.570 0.003 0.000 0.271 117 c C 0.827 174.911 174.090 -0.010 0.000 1.412 117 c CA 0.273 56.592 56.329 -0.017 0.000 1.729 117 c CB -1.444 41.081 42.510 0.025 0.000 1.739 117 c HN 0.413 nan 8.230 nan 0.000 0.570 118 S N 0.060 115.752 115.700 -0.013 0.000 2.668 118 S HA 0.229 4.701 4.470 0.003 0.000 0.277 118 S C 0.136 174.737 174.600 0.002 0.000 1.170 118 S CA -0.538 57.671 58.200 0.014 0.000 0.994 118 S CB 0.769 64.006 63.200 0.061 0.000 1.051 118 S HN 0.366 nan 8.310 nan 0.000 0.484 119 D N 3.142 123.540 120.400 -0.004 0.000 2.224 119 D HA -0.097 4.545 4.640 0.003 0.000 0.205 119 D C 1.331 177.640 176.300 0.015 0.000 0.965 119 D CA 0.719 54.714 54.000 -0.008 0.000 0.852 119 D CB 0.209 41.001 40.800 -0.013 0.000 0.947 119 D HN 0.708 nan 8.370 nan 0.000 0.494 120 E N 0.823 121.043 120.200 0.035 0.000 2.110 120 E HA -0.132 4.219 4.350 0.003 0.000 0.193 120 E C 1.876 178.516 176.600 0.067 0.000 0.988 120 E CA 0.481 56.912 56.400 0.053 0.000 0.804 120 E CB -0.117 29.625 29.700 0.069 0.000 0.745 120 E HN 0.073 nan 8.360 nan 0.000 0.458 121 L N 0.441 121.704 121.223 0.066 0.000 2.313 121 L HA 0.080 4.422 4.340 0.003 0.000 0.214 121 L C 1.819 178.707 176.870 0.030 0.000 1.119 121 L CA 1.151 56.032 54.840 0.069 0.000 0.809 121 L CB -0.145 41.964 42.059 0.083 0.000 0.933 121 L HN 0.037 nan 8.230 nan 0.000 0.449 122 R N -0.306 120.200 120.500 0.011 0.000 2.285 122 R HA -0.051 4.290 4.340 0.003 0.000 0.213 122 R C 0.343 176.647 176.300 0.005 0.000 1.068 122 R CA 0.402 56.497 56.100 -0.009 0.000 1.004 122 R CB -0.234 30.048 30.300 -0.030 0.000 0.873 122 R HN 0.354 nan 8.270 nan 0.000 0.467 123 K N 1.036 121.450 120.400 0.024 0.000 2.109 123 K HA 0.260 4.582 4.320 0.003 0.000 0.243 123 K C -2.463 174.166 176.600 0.049 0.000 1.006 123 K CA -2.099 54.207 56.287 0.032 0.000 0.917 123 K CB -0.041 32.483 32.500 0.041 0.000 1.081 123 K HN -0.262 nan 8.250 nan 0.000 0.468 124 P HA -0.065 nan 4.420 nan 0.000 0.261 124 P C -1.083 176.283 177.300 0.110 0.000 1.183 124 P CA 0.360 63.507 63.100 0.078 0.000 0.761 124 P CB 0.398 32.140 31.700 0.071 0.000 0.785 125 S N 1.793 117.565 115.700 0.119 0.000 2.596 125 S HA 0.389 4.860 4.470 0.003 0.000 0.270 125 S C 0.050 174.723 174.600 0.122 0.000 1.155 125 S CA -0.951 57.341 58.200 0.153 0.000 0.827 125 S CB 0.864 64.105 63.200 0.069 0.000 1.130 125 S HN 0.183 nan 8.310 nan 0.000 0.467 126 L N 0.964 122.291 121.223 0.173 0.000 2.672 126 L HA 0.334 4.676 4.340 0.003 0.000 0.236 126 L C -0.193 176.569 176.870 -0.179 0.000 1.186 126 L CA 0.135 55.080 54.840 0.174 0.000 0.977 126 L CB -0.229 42.080 42.059 0.417 0.000 1.203 126 L HN 0.492 nan 8.230 nan 0.000 0.448 127 L N 2.746 123.708 121.223 -0.433 0.000 2.272 127 L HA 0.438 4.779 4.340 0.003 0.000 0.289 127 L C -2.015 174.739 176.870 -0.193 0.000 1.032 127 L CA -1.569 52.969 54.840 -0.503 0.000 0.810 127 L CB 1.918 43.557 42.059 -0.701 0.000 1.205 127 L HN -0.087 nan 8.230 nan 0.000 0.422 128 P HA 0.325 nan 4.420 nan 0.000 0.272 128 P C -0.155 177.127 177.300 -0.030 0.000 1.223 128 P CA 0.306 63.379 63.100 -0.045 0.000 0.784 128 P CB 0.934 32.626 31.700 -0.013 0.000 0.923 129 G N 0.880 109.674 108.800 -0.011 0.000 2.570 129 G HA2 0.042 4.003 3.960 0.003 0.000 0.686 129 G HA3 0.042 4.003 3.960 0.003 0.000 0.686 129 G C -1.898 172.994 174.900 -0.013 0.000 1.257 129 G CA -0.784 44.315 45.100 -0.002 0.000 0.846 129 G HN 0.520 nan 8.290 nan 0.000 0.627 130 D N 0.739 121.128 120.400 -0.017 0.000 2.527 130 D HA 0.699 5.341 4.640 0.003 0.000 0.233 130 D C -2.195 174.060 176.300 -0.076 0.000 1.063 130 D CA -0.968 53.010 54.000 -0.038 0.000 0.880 130 D CB 1.943 42.726 40.800 -0.028 0.000 1.457 130 D HN 0.299 nan 8.370 nan 0.000 0.475 131 P HA -0.053 nan 4.420 nan 0.000 0.269 131 P C 1.009 178.166 177.300 -0.239 0.000 1.217 131 P CA -0.366 62.629 63.100 -0.176 0.000 0.783 131 P CB 0.664 32.243 31.700 -0.202 0.000 0.898 132 V N -0.357 119.344 119.914 -0.356 0.000 2.231 132 V HA -0.051 4.071 4.120 0.003 0.000 0.240 132 V C 0.707 176.595 176.094 -0.343 0.000 1.039 132 V CA 1.813 63.812 62.300 -0.502 0.000 0.998 132 V CB -0.960 30.226 31.823 -1.061 0.000 0.639 132 V HN 0.365 nan 8.190 nan 0.000 0.451 133 D N 0.664 120.820 120.400 -0.406 0.000 2.441 133 D HA 0.318 4.960 4.640 0.003 0.000 0.221 133 D C 1.129 177.217 176.300 -0.354 0.000 1.156 133 D CA 0.504 54.310 54.000 -0.323 0.000 0.896 133 D CB 0.586 41.194 40.800 -0.320 0.000 1.028 133 D HN 0.497 nan 8.370 nan 0.000 0.509 134 G N 2.933 111.600 108.800 -0.221 0.000 2.708 134 G HA2 -0.177 3.785 3.960 0.003 0.000 0.210 134 G HA3 -0.177 3.785 3.960 0.003 0.000 0.210 134 G C 0.972 175.773 174.900 -0.164 0.000 1.141 134 G CA 0.127 45.115 45.100 -0.186 0.000 0.788 134 G HN 0.435 nan 8.290 nan 0.000 0.531 135 D N -0.192 120.110 120.400 -0.163 0.000 2.323 135 D HA 0.031 4.673 4.640 0.003 0.000 0.218 135 D C 1.009 177.219 176.300 -0.150 0.000 0.973 135 D CA 0.086 54.013 54.000 -0.122 0.000 0.890 135 D CB 0.184 40.937 40.800 -0.078 0.000 1.011 135 D HN 0.132 nan 8.370 nan 0.000 0.499 136 E N 1.759 121.821 120.200 -0.229 0.000 2.438 136 E HA 0.068 4.420 4.350 0.003 0.000 0.261 136 E C -2.188 174.257 176.600 -0.258 0.000 1.103 136 E CA -0.871 55.370 56.400 -0.265 0.000 0.959 136 E CB 0.582 29.982 29.700 -0.499 0.000 0.958 136 E HN 0.102 nan 8.360 nan 0.000 0.447 137 P HA 0.207 nan 4.420 nan 0.000 0.301 137 P C -0.068 177.134 177.300 -0.163 0.000 1.337 137 P CA -0.174 62.835 63.100 -0.152 0.000 0.889 137 P CB 1.537 33.180 31.700 -0.095 0.000 1.050 138 A N 4.864 127.599 122.820 -0.142 0.000 1.900 138 A HA -0.350 3.972 4.320 0.003 0.000 0.225 138 A C 2.225 179.756 177.584 -0.089 0.000 1.414 138 A CA 3.533 55.501 52.037 -0.114 0.000 0.702 138 A CB -1.964 16.996 19.000 -0.066 0.000 0.845 138 A HN 0.612 nan 8.150 nan 0.000 0.478 139 A N -1.689 121.096 122.820 -0.059 0.000 2.009 139 A HA -0.242 4.080 4.320 0.003 0.000 0.222 139 A C 2.070 179.634 177.584 -0.032 0.000 1.175 139 A CA 2.177 54.194 52.037 -0.034 0.000 0.651 139 A CB -0.415 18.570 19.000 -0.026 0.000 0.815 139 A HN 0.523 nan 8.150 nan 0.000 0.459 140 K N -0.410 119.957 120.400 -0.056 0.000 2.426 140 K HA -0.015 4.307 4.320 0.003 0.000 0.193 140 K C 1.884 178.463 176.600 -0.036 0.000 1.028 140 K CA 0.759 57.023 56.287 -0.038 0.000 1.047 140 K CB -0.469 32.003 32.500 -0.047 0.000 0.821 140 K HN 0.815 nan 8.250 nan 0.000 0.513 141 c N -0.297 118.251 118.600 -0.086 0.000 2.398 141 c HA -0.079 4.493 4.570 0.003 0.000 0.282 141 c C 2.262 176.381 174.090 0.048 0.000 1.275 141 c CA 1.073 57.341 56.329 -0.102 0.000 1.797 141 c CB -1.392 41.074 42.510 -0.074 0.000 1.991 141 c HN 0.433 nan 8.230 nan 0.000 0.505 142 G N -0.120 108.720 108.800 0.067 0.000 2.848 142 G HA2 0.144 4.106 3.960 0.003 0.000 0.208 142 G HA3 0.144 4.106 3.960 0.003 0.000 0.208 142 G C 1.482 176.446 174.900 0.107 0.000 1.152 142 G CA 0.638 45.807 45.100 0.114 0.000 0.789 142 G HN 0.838 nan 8.290 nan 0.000 0.531 143 E N -0.653 119.596 120.200 0.082 0.000 2.228 143 E HA 0.122 4.473 4.350 0.003 0.000 0.197 143 E C 1.763 178.387 176.600 0.041 0.000 0.909 143 E CA -0.438 55.997 56.400 0.058 0.000 0.911 143 E CB -0.148 29.576 29.700 0.041 0.000 0.887 143 E HN 0.283 nan 8.360 nan 0.000 0.481 144 F N 1.249 121.109 119.950 -0.149 0.000 2.091 144 F HA -0.232 4.296 4.527 0.002 0.000 0.299 144 F C 1.556 177.216 175.800 -0.234 0.000 1.103 144 F CA 1.564 59.401 58.000 -0.272 0.000 1.228 144 F CB 0.005 38.723 39.000 -0.470 0.000 0.984 144 F HN -0.095 nan 8.300 nan 0.000 0.477 145 F N -0.110 119.893 119.950 0.087 0.000 2.664 145 F HA 0.251 4.779 4.527 0.002 0.000 0.296 145 F C 2.458 178.255 175.800 -0.006 0.000 1.125 145 F CA 0.718 58.727 58.000 0.014 0.000 1.444 145 F CB -1.055 38.028 39.000 0.138 0.000 1.114 145 F HN 0.027 nan 8.300 nan 0.000 0.576 146 G N -1.947 106.944 108.800 0.152 0.000 2.662 146 G HA2 0.034 3.996 3.960 0.003 0.000 0.212 146 G HA3 0.034 3.996 3.960 0.003 0.000 0.212 146 G C 1.469 176.389 174.900 0.032 0.000 1.141 146 G CA 1.101 46.257 45.100 0.093 0.000 0.797 146 G HN 0.300 nan 8.290 nan 0.000 0.531 147 T N -1.208 113.339 114.554 -0.010 0.000 3.154 147 T HA 0.299 4.650 4.350 0.003 0.000 0.258 147 T C 1.512 176.162 174.700 -0.083 0.000 0.899 147 T CA 0.477 62.559 62.100 -0.031 0.000 0.908 147 T CB 0.147 69.009 68.868 -0.009 0.000 1.260 147 T HN 0.330 nan 8.240 nan 0.000 0.521 148 G N 0.667 109.369 108.800 -0.162 0.000 2.447 148 G HA2 0.082 4.044 3.960 0.003 0.000 0.269 148 G HA3 0.082 4.044 3.960 0.003 0.000 0.269 148 G C 0.526 175.216 174.900 -0.350 0.000 1.455 148 G CA 0.067 45.002 45.100 -0.274 0.000 1.061 148 G HN 0.188 nan 8.290 nan 0.000 0.545 149 D N -0.278 119.829 120.400 -0.489 0.000 2.219 149 D HA -0.090 4.551 4.640 0.003 0.000 0.205 149 D C 2.524 178.579 176.300 -0.409 0.000 0.970 149 D CA 1.262 55.045 54.000 -0.362 0.000 0.851 149 D CB -0.397 40.273 40.800 -0.217 0.000 0.943 149 D HN 0.380 nan 8.370 nan 0.000 0.488 150 G N 1.317 109.474 108.800 -1.071 0.000 2.440 150 G HA2 -0.304 3.657 3.960 0.003 0.000 0.218 150 G HA3 -0.304 3.657 3.960 0.003 0.000 0.218 150 G C 1.567 176.561 174.900 0.158 0.000 1.154 150 G CA 0.851 45.659 45.100 -0.487 0.000 0.767 150 G HN 0.256 nan 8.290 nan 0.000 0.552 151 K N -0.313 120.072 120.400 -0.025 0.000 2.074 151 K HA -0.219 4.102 4.320 0.003 0.000 0.209 151 K C 2.503 179.169 176.600 0.111 0.000 1.048 151 K CA 1.884 58.223 56.287 0.086 0.000 0.926 151 K CB -0.094 32.414 32.500 0.013 0.000 0.713 151 K HN 0.340 nan 8.250 nan 0.000 0.444 152 Q N -0.755 119.093 119.800 0.080 0.000 2.269 152 Q HA -0.080 4.262 4.340 0.003 0.000 0.201 152 Q C 1.441 177.533 176.000 0.153 0.000 0.946 152 Q CA 1.183 57.040 55.803 0.090 0.000 0.877 152 Q CB -0.238 28.532 28.738 0.053 0.000 0.963 152 Q HN 0.505 nan 8.270 nan 0.000 0.472 153 W N -0.070 121.249 121.300 0.031 0.000 2.374 153 W HA -0.135 4.527 4.660 0.002 0.000 0.288 153 W C 0.988 177.557 176.519 0.082 0.000 1.218 153 W CA 1.176 58.564 57.345 0.071 0.000 1.245 153 W CB -0.042 29.490 29.460 0.120 0.000 1.126 153 W HN 0.143 nan 8.180 nan 0.000 0.545 154 L N 0.597 121.957 121.223 0.227 0.000 2.017 154 L HA -0.238 4.104 4.340 0.003 0.000 0.208 154 L C 2.055 178.991 176.870 0.110 0.000 1.073 154 L CA 1.837 56.734 54.840 0.094 0.000 0.745 154 L CB -0.872 41.348 42.059 0.269 0.000 0.894 154 L HN -0.030 nan 8.230 nan 0.000 0.432 155 D N -0.604 119.860 120.400 0.106 0.000 2.269 155 D HA -0.136 4.505 4.640 0.003 0.000 0.208 155 D C 1.534 177.846 176.300 0.020 0.000 0.963 155 D CA 0.743 54.800 54.000 0.094 0.000 0.864 155 D CB -0.194 40.630 40.800 0.040 0.000 0.936 155 D HN 0.322 nan 8.370 nan 0.000 0.505 156 D N 0.566 120.918 120.400 -0.081 0.000 2.137 156 D HA -0.078 4.563 4.640 0.003 0.000 0.202 156 D C 2.151 178.333 176.300 -0.196 0.000 0.970 156 D CA 0.673 54.597 54.000 -0.127 0.000 0.837 156 D CB -0.068 40.642 40.800 -0.150 0.000 0.981 156 D HN 0.042 nan 8.370 nan 0.000 0.475 157 Q N -0.306 119.255 119.800 -0.398 0.000 2.124 157 Q HA -0.090 4.252 4.340 0.003 0.000 0.202 157 Q C 2.043 177.838 176.000 -0.343 0.000 0.977 157 Q CA 0.683 56.178 55.803 -0.512 0.000 0.850 157 Q CB -0.426 27.736 28.738 -0.959 0.000 0.901 157 Q HN 0.329 nan 8.270 nan 0.000 0.429 158 F N 0.848 120.674 119.950 -0.206 0.000 2.407 158 F HA -0.072 4.457 4.527 0.003 0.000 0.299 158 F C 2.236 177.981 175.800 -0.091 0.000 1.097 158 F CA 0.793 58.717 58.000 -0.127 0.000 1.422 158 F CB 0.100 39.034 39.000 -0.109 0.000 1.067 158 F HN 0.143 nan 8.300 nan 0.000 0.539 159 E N -0.112 120.139 120.200 0.084 0.000 2.140 159 E HA -0.134 4.218 4.350 0.003 0.000 0.191 159 E C 2.310 178.918 176.600 0.015 0.000 0.973 159 E CA 0.554 56.977 56.400 0.038 0.000 0.829 159 E CB 0.081 29.786 29.700 0.008 0.000 0.781 159 E HN 0.357 nan 8.360 nan 0.000 0.466 160 R N -0.059 120.427 120.500 -0.023 0.000 2.090 160 R HA -0.042 4.300 4.340 0.003 0.000 0.228 160 R C 1.978 178.282 176.300 0.007 0.000 1.110 160 R CA 1.266 57.359 56.100 -0.012 0.000 0.973 160 R CB -0.698 29.579 30.300 -0.038 0.000 0.869 160 R HN -0.030 nan 8.270 nan 0.000 0.440 161 V N 1.436 121.333 119.914 -0.027 0.000 2.255 161 V HA -0.186 3.935 4.120 0.003 0.000 0.247 161 V C 2.527 178.652 176.094 0.051 0.000 1.051 161 V CA 2.278 64.575 62.300 -0.005 0.000 1.018 161 V CB -1.028 30.755 31.823 -0.066 0.000 0.641 161 V HN 0.732 nan 8.190 nan 0.000 0.445 162 G N -0.927 107.911 108.800 0.064 0.000 2.422 162 G HA2 -0.172 3.789 3.960 0.003 0.000 0.218 162 G HA3 -0.172 3.789 3.960 0.003 0.000 0.218 162 G C 1.747 176.673 174.900 0.043 0.000 1.146 162 G CA 1.022 46.152 45.100 0.050 0.000 0.769 162 G HN 0.621 nan 8.290 nan 0.000 0.547 163 A N 0.983 123.829 122.820 0.045 0.000 1.873 163 A HA 0.011 4.333 4.320 0.003 0.000 0.215 163 A C 2.158 179.786 177.584 0.074 0.000 1.186 163 A CA 1.743 53.806 52.037 0.042 0.000 0.616 163 A CB -0.348 18.672 19.000 0.034 0.000 0.823 163 A HN 0.423 nan 8.150 nan 0.000 0.442 164 E N -0.242 120.036 120.200 0.130 0.000 2.204 164 E HA -0.098 4.254 4.350 0.003 0.000 0.194 164 E C 1.850 178.586 176.600 0.227 0.000 0.989 164 E CA 0.821 57.375 56.400 0.257 0.000 0.824 164 E CB -0.227 29.642 29.700 0.283 0.000 0.756 164 E HN 0.619 nan 8.360 nan 0.000 0.477 165 L N 0.734 122.033 121.223 0.127 0.000 2.179 165 L HA -0.119 4.222 4.340 0.003 0.000 0.208 165 L C 2.656 179.563 176.870 0.063 0.000 1.096 165 L CA 0.870 55.768 54.840 0.097 0.000 0.779 165 L CB -0.214 41.889 42.059 0.074 0.000 0.922 165 L HN 0.146 nan 8.230 nan 0.000 0.443 166 E N 0.752 120.979 120.200 0.046 0.000 2.072 166 E HA -0.298 4.054 4.350 0.003 0.000 0.191 166 E C 2.017 178.614 176.600 -0.005 0.000 0.985 166 E CA 1.468 57.875 56.400 0.012 0.000 0.801 166 E CB -0.005 29.695 29.700 0.000 0.000 0.750 166 E HN 0.465 nan 8.360 nan 0.000 0.452 167 E N 0.248 120.443 120.200 -0.007 0.000 2.077 167 E HA -0.211 4.141 4.350 0.003 0.000 0.193 167 E C 2.300 178.866 176.600 -0.058 0.000 0.989 167 E CA 1.099 57.433 56.400 -0.110 0.000 0.800 167 E CB -0.156 29.380 29.700 -0.274 0.000 0.746 167 E HN 0.354 nan 8.360 nan 0.000 0.452 168 L N 0.871 122.164 121.223 0.118 0.000 2.012 168 L HA -0.188 4.154 4.340 0.003 0.000 0.210 168 L C 2.158 178.970 176.870 -0.097 0.000 1.073 168 L CA 1.684 56.571 54.840 0.078 0.000 0.748 168 L CB -0.421 41.632 42.059 -0.010 0.000 0.891 168 L HN 0.215 nan 8.230 nan 0.000 0.431 169 L N -0.466 120.730 121.223 -0.046 0.000 2.191 169 L HA -0.189 4.152 4.340 0.003 0.000 0.212 169 L C 2.081 178.951 176.870 0.000 0.000 1.103 169 L CA 1.190 56.011 54.840 -0.031 0.000 0.769 169 L CB -0.800 41.260 42.059 0.001 0.000 0.908 169 L HN 0.387 nan 8.230 nan 0.000 0.438 170 D N -0.193 120.209 120.400 0.002 0.000 2.162 170 D HA -0.067 4.575 4.640 0.003 0.000 0.205 170 D C 2.303 178.652 176.300 0.081 0.000 0.964 170 D CA 0.813 54.823 54.000 0.017 0.000 0.847 170 D CB 0.030 40.810 40.800 -0.033 0.000 0.988 170 D HN 0.211 nan 8.370 nan 0.000 0.480 171 R N 0.375 120.953 120.500 0.130 0.000 2.148 171 R HA 0.041 4.382 4.340 0.003 0.000 0.227 171 R C 2.393 179.015 176.300 0.536 0.000 1.103 171 R CA 0.456 56.774 56.100 0.363 0.000 0.983 171 R CB -0.057 30.568 30.300 0.541 0.000 0.874 171 R HN 0.233 nan 8.270 nan 0.000 0.451 172 I N 0.098 120.857 120.570 0.316 0.000 2.113 172 I HA -0.197 3.974 4.170 0.003 0.000 0.238 172 I C 2.533 178.792 176.117 0.236 0.000 1.070 172 I CA 1.650 63.108 61.300 0.263 0.000 1.332 172 I CB -0.878 37.151 38.000 0.049 0.000 1.044 172 I HN 0.323 nan 8.210 nan 0.000 0.402 173 G N -0.293 108.600 108.800 0.154 0.000 2.485 173 G HA2 -0.333 3.629 3.960 0.003 0.000 0.221 173 G HA3 -0.333 3.629 3.960 0.003 0.000 0.221 173 G C 1.603 176.560 174.900 0.094 0.000 1.115 173 G CA 0.875 46.036 45.100 0.102 0.000 0.751 173 G HN 0.377 nan 8.290 nan 0.000 0.567 174 Y N 0.059 120.348 120.300 -0.018 0.000 2.231 174 Y HA 0.206 4.757 4.550 0.003 0.000 0.294 174 Y C 2.111 177.889 175.900 -0.202 0.000 1.120 174 Y CA 1.063 59.064 58.100 -0.166 0.000 1.141 174 Y CB 0.006 38.252 38.460 -0.356 0.000 1.022 174 Y HN 0.155 nan 8.280 nan 0.000 0.523 175 F N -0.586 119.420 119.950 0.095 0.000 2.530 175 F HA 0.365 4.894 4.527 0.003 0.000 0.292 175 F C 1.208 177.006 175.800 -0.002 0.000 1.109 175 F CA 0.509 58.526 58.000 0.028 0.000 1.450 175 F CB 0.080 39.171 39.000 0.151 0.000 1.114 175 F HN 0.016 nan 8.300 nan 0.000 0.560 176 A N 0.636 123.575 122.820 0.198 0.000 3.159 176 A HA 0.417 4.738 4.320 0.003 0.000 0.330 176 A C -1.930 175.696 177.584 0.070 0.000 1.032 176 A CA -1.001 51.107 52.037 0.119 0.000 0.841 176 A CB -0.185 18.896 19.000 0.134 0.000 1.093 176 A HN -0.083 nan 8.150 nan 0.000 0.478 177 P HA -0.112 nan 4.420 nan 0.000 0.225 177 P C 0.157 177.462 177.300 0.009 0.000 1.148 177 P CA 1.248 64.346 63.100 -0.004 0.000 0.779 177 P CB 0.381 32.050 31.700 -0.052 0.000 0.780 178 D N -0.983 119.426 120.400 0.016 0.000 2.369 178 D HA 0.166 4.807 4.640 0.003 0.000 0.211 178 D C 0.766 177.081 176.300 0.025 0.000 1.077 178 D CA 0.001 54.011 54.000 0.016 0.000 0.842 178 D CB 0.190 40.996 40.800 0.011 0.000 0.947 178 D HN 0.063 nan 8.370 nan 0.000 0.509 179 A N 1.451 124.293 122.820 0.037 0.000 2.450 179 A HA 0.218 4.539 4.320 0.003 0.000 0.255 179 A C 0.468 178.080 177.584 0.047 0.000 1.096 179 A CA -0.222 51.843 52.037 0.046 0.000 0.778 179 A CB 0.508 19.549 19.000 0.069 0.000 1.031 179 A HN -0.202 nan 8.150 nan 0.000 0.494 180 K N 2.742 123.167 120.400 0.041 0.000 2.234 180 K HA 0.298 4.619 4.320 0.003 0.000 0.282 180 K C -0.352 176.285 176.600 0.063 0.000 1.039 180 K CA 0.065 56.378 56.287 0.043 0.000 0.928 180 K CB 1.072 33.592 32.500 0.033 0.000 1.039 180 K HN 0.681 nan 8.250 nan 0.000 0.470 181 R N 1.291 121.836 120.500 0.076 0.000 2.338 181 R HA 0.441 4.782 4.340 0.003 0.000 0.317 181 R C -0.617 175.749 176.300 0.110 0.000 0.968 181 R CA -0.799 55.367 56.100 0.111 0.000 0.849 181 R CB 1.399 31.758 30.300 0.098 0.000 1.128 181 R HN 0.211 nan 8.270 nan 0.000 0.448 182 V N 4.764 124.756 119.914 0.129 0.000 2.407 182 V HA 0.279 4.401 4.120 0.003 0.000 0.291 182 V C -0.795 175.367 176.094 0.113 0.000 1.018 182 V CA -0.885 61.474 62.300 0.097 0.000 0.842 182 V CB 1.515 33.370 31.823 0.054 0.000 0.996 182 V HN 0.510 nan 8.190 nan 0.000 0.426 183 L N 6.785 128.088 121.223 0.133 0.000 2.272 183 L HA 0.649 4.991 4.340 0.003 0.000 0.289 183 L C -0.276 176.585 176.870 -0.014 0.000 1.032 183 L CA 0.108 55.041 54.840 0.156 0.000 0.810 183 L CB 1.619 43.840 42.059 0.270 0.000 1.205 183 L HN 0.473 nan 8.230 nan 0.000 0.422 184 V N 5.532 125.363 119.914 -0.140 0.000 2.383 184 V HA 0.598 4.719 4.120 0.003 0.000 0.275 184 V C 1.043 176.865 176.094 -0.454 0.000 1.036 184 V CA -0.320 61.774 62.300 -0.344 0.000 0.889 184 V CB 0.681 32.351 31.823 -0.256 0.000 0.985 184 V HN 0.919 nan 8.190 nan 0.000 0.459 185 G N 3.068 111.458 108.800 -0.683 0.000 2.634 185 G HA2 0.365 4.326 3.960 0.003 0.000 0.255 185 G HA3 0.365 4.326 3.960 0.003 0.000 0.255 185 G C -0.961 173.671 174.900 -0.448 0.000 1.205 185 G CA -0.258 44.590 45.100 -0.421 0.000 0.884 185 G HN 0.543 nan 8.290 nan 0.000 0.549 186 Y N 0.889 121.146 120.300 -0.072 0.000 2.310 186 Y HA 0.349 4.901 4.550 0.002 0.000 0.326 186 Y C -1.351 174.516 175.900 -0.055 0.000 1.151 186 Y CA -2.054 55.944 58.100 -0.170 0.000 1.195 186 Y CB 1.212 39.423 38.460 -0.414 0.000 1.210 186 Y HN 0.317 nan 8.280 nan 0.000 0.483 187 P HA 0.111 nan 4.420 nan 0.000 0.274 187 P C -0.629 176.691 177.300 0.034 0.000 1.246 187 P CA -0.666 62.471 63.100 0.061 0.000 0.795 187 P CB 0.919 32.650 31.700 0.051 0.000 1.006 188 R N 0.974 121.400 120.500 -0.122 0.000 2.489 188 R HA 0.074 4.416 4.340 0.003 0.000 0.287 188 R C 0.862 177.119 176.300 -0.071 0.000 1.053 188 R CA -0.309 55.628 56.100 -0.271 0.000 1.036 188 R CB 0.029 29.946 30.300 -0.638 0.000 0.966 188 R HN 0.332 nan 8.270 nan 0.000 0.432 189 L N 4.648 125.884 121.223 0.021 0.000 2.200 189 L HA 0.142 4.483 4.340 0.003 0.000 0.200 189 L C 0.112 177.147 176.870 0.276 0.000 1.072 189 L CA 1.171 56.121 54.840 0.183 0.000 0.787 189 L CB 0.210 42.419 42.059 0.248 0.000 0.957 189 L HN 0.362 nan 8.230 nan 0.000 0.459 190 V N 1.142 121.169 119.914 0.188 0.000 2.435 190 V HA 0.397 4.518 4.120 0.003 0.000 0.290 190 V C -2.208 173.929 176.094 0.072 0.000 1.030 190 V CA -1.689 60.718 62.300 0.177 0.000 0.881 190 V CB 1.255 33.129 31.823 0.083 0.000 0.983 190 V HN 0.068 nan 8.190 nan 0.000 0.445 191 P HA 0.198 nan 4.420 nan 0.000 0.276 191 P C 0.713 178.034 177.300 0.035 0.000 1.261 191 P CA -0.362 62.751 63.100 0.022 0.000 0.800 191 P CB 1.026 32.740 31.700 0.023 0.000 1.066 192 E N -0.243 119.971 120.200 0.023 0.000 2.153 192 E HA -0.199 4.153 4.350 0.003 0.000 0.194 192 E C -0.053 176.570 176.600 0.038 0.000 0.988 192 E CA 0.938 57.361 56.400 0.039 0.000 0.811 192 E CB -0.015 29.706 29.700 0.035 0.000 0.746 192 E HN 0.342 nan 8.360 nan 0.000 0.466 193 D N -0.013 120.407 120.400 0.033 0.000 2.485 193 D HA 0.064 4.705 4.640 0.003 0.000 0.221 193 D C 0.098 176.424 176.300 0.044 0.000 1.112 193 D CA -0.066 53.955 54.000 0.034 0.000 0.911 193 D CB 0.996 41.812 40.800 0.027 0.000 1.019 193 D HN -0.134 nan 8.370 nan 0.000 0.516 194 T N 0.961 115.545 114.554 0.050 0.000 2.977 194 T HA -0.167 4.185 4.350 0.003 0.000 0.271 194 T C 1.983 176.720 174.700 0.063 0.000 1.105 194 T CA 1.748 63.886 62.100 0.064 0.000 1.116 194 T CB -0.206 68.697 68.868 0.058 0.000 0.878 194 T HN 0.608 nan 8.240 nan 0.000 0.509 195 T N 1.621 116.204 114.554 0.048 0.000 2.778 195 T HA -0.187 4.164 4.350 0.003 0.000 0.269 195 T C 1.692 176.419 174.700 0.045 0.000 1.050 195 T CA 1.030 63.156 62.100 0.043 0.000 1.137 195 T CB -0.488 68.400 68.868 0.033 0.000 0.860 195 T HN 0.487 nan 8.240 nan 0.000 0.468 196 K N 0.311 120.738 120.400 0.045 0.000 2.442 196 K HA 0.035 4.356 4.320 0.003 0.000 0.198 196 K C 2.109 178.741 176.600 0.054 0.000 1.044 196 K CA 1.021 57.332 56.287 0.041 0.000 0.948 196 K CB -0.521 32.000 32.500 0.034 0.000 0.762 196 K HN 0.448 nan 8.250 nan 0.000 0.472 197 c N 0.691 119.340 118.600 0.081 0.000 2.594 197 c HA 0.155 4.726 4.570 0.003 0.000 0.265 197 c C 2.121 176.266 174.090 0.091 0.000 1.351 197 c CA -0.127 56.269 56.329 0.113 0.000 1.744 197 c CB -0.717 41.912 42.510 0.199 0.000 1.890 197 c HN 0.420 nan 8.230 nan 0.000 0.551 198 L N 0.588 121.853 121.223 0.070 0.000 2.362 198 L HA -0.034 4.307 4.340 0.003 0.000 0.219 198 L C 0.964 177.859 176.870 0.041 0.000 1.134 198 L CA 0.859 55.732 54.840 0.056 0.000 0.807 198 L CB -0.541 41.546 42.059 0.047 0.000 0.927 198 L HN 0.329 nan 8.230 nan 0.000 0.447 199 T N -0.123 114.452 114.554 0.034 0.000 2.929 199 T HA 0.606 4.958 4.350 0.003 0.000 0.284 199 T C 0.049 174.760 174.700 0.018 0.000 1.014 199 T CA -0.609 61.505 62.100 0.023 0.000 1.051 199 T CB 2.002 70.880 68.868 0.017 0.000 1.028 199 T HN 0.133 nan 8.240 nan 0.000 0.485 200 A N 1.574 124.402 122.820 0.012 0.000 2.310 200 A HA 0.741 5.062 4.320 0.003 0.000 0.299 200 A C 0.543 178.126 177.584 -0.002 0.000 1.147 200 A CA -0.777 51.263 52.037 0.005 0.000 0.818 200 A CB 0.054 19.059 19.000 0.008 0.000 1.096 200 A HN 1.076 nan 8.150 nan 0.000 0.495 201 A N 3.792 126.605 122.820 -0.011 0.000 2.462 201 A HA 0.530 4.852 4.320 0.003 0.000 0.243 201 A C -2.071 175.508 177.584 -0.008 0.000 1.076 201 A CA -1.211 50.817 52.037 -0.016 0.000 0.773 201 A CB -0.557 18.425 19.000 -0.030 0.000 1.010 201 A HN 0.681 nan 8.150 nan 0.000 0.493 202 P HA -0.008 nan 4.420 nan 0.000 0.253 202 P C 0.877 178.176 177.300 -0.002 0.000 1.159 202 P CA 1.881 64.978 63.100 -0.005 0.000 0.779 202 P CB -0.039 31.657 31.700 -0.007 0.000 0.745 203 G N 1.941 110.741 108.800 -0.000 0.000 2.175 203 G HA2 -0.175 3.787 3.960 0.003 0.000 0.244 203 G HA3 -0.175 3.787 3.960 0.003 0.000 0.244 203 G C -0.001 174.901 174.900 0.004 0.000 0.982 203 G CA -0.343 44.759 45.100 0.002 0.000 0.641 203 G HN 0.550 nan 8.290 nan 0.000 0.527 204 Q N -0.262 119.540 119.800 0.004 0.000 2.266 204 Q HA 0.646 4.988 4.340 0.003 0.000 0.261 204 Q C 1.093 177.096 176.000 0.005 0.000 0.985 204 Q CA 0.239 56.046 55.803 0.006 0.000 0.873 204 Q CB 1.661 30.402 28.738 0.005 0.000 1.306 204 Q HN 0.388 nan 8.270 nan 0.000 0.447 205 T N -0.670 113.888 114.554 0.006 0.000 3.018 205 T HA 0.103 4.455 4.350 0.003 0.000 0.246 205 T C 0.348 175.055 174.700 0.012 0.000 1.026 205 T CA 0.452 62.557 62.100 0.008 0.000 1.081 205 T CB 0.455 69.326 68.868 0.006 0.000 0.970 205 T HN 0.428 nan 8.240 nan 0.000 0.475 206 Q N 0.631 120.438 119.800 0.013 0.000 2.221 206 Q HA 0.563 4.905 4.340 0.003 0.000 0.242 206 Q C -0.472 175.536 176.000 0.014 0.000 0.940 206 Q CA -0.723 55.090 55.803 0.018 0.000 0.896 206 Q CB 1.385 30.138 28.738 0.025 0.000 1.226 206 Q HN 0.380 nan 8.270 nan 0.000 0.463 207 L N 2.857 124.095 121.223 0.025 0.000 2.472 207 L HA 0.083 4.425 4.340 0.003 0.000 0.260 207 L C -1.531 175.333 176.870 -0.009 0.000 1.209 207 L CA -1.383 53.471 54.840 0.024 0.000 0.817 207 L CB 0.149 42.241 42.059 0.055 0.000 1.106 207 L HN 0.632 nan 8.230 nan 0.000 0.479 208 P HA -0.168 nan 4.420 nan 0.000 0.215 208 P C 0.375 177.451 177.300 -0.372 0.000 1.157 208 P CA 1.667 64.621 63.100 -0.244 0.000 0.874 208 P CB 0.133 31.673 31.700 -0.267 0.000 0.790 209 F N -1.724 118.268 119.950 0.070 0.000 2.923 209 F HA 0.567 5.096 4.527 0.002 0.000 0.314 209 F C 1.545 177.389 175.800 0.074 0.000 1.196 209 F CA -0.320 57.730 58.000 0.083 0.000 1.320 209 F CB -0.951 38.099 39.000 0.084 0.000 0.953 209 F HN -0.038 nan 8.300 nan 0.000 0.505 210 A N 1.044 123.961 122.820 0.162 0.000 5.273 210 A HA -0.429 3.893 4.320 0.003 0.000 0.350 210 A C 1.499 179.154 177.584 0.118 0.000 1.652 210 A CA 2.442 54.553 52.037 0.123 0.000 0.709 210 A CB -1.504 17.572 19.000 0.126 0.000 1.486 210 A HN 0.493 nan 8.150 nan 0.000 0.411 211 D N 0.415 120.878 120.400 0.104 0.000 2.319 211 D HA 0.363 5.004 4.640 0.003 0.000 0.230 211 D C 0.422 176.767 176.300 0.074 0.000 1.094 211 D CA 0.261 54.307 54.000 0.078 0.000 0.856 211 D CB -0.656 40.177 40.800 0.055 0.000 0.915 211 D HN 0.584 nan 8.370 nan 0.000 0.517 212 I N 1.755 122.389 120.570 0.106 0.000 2.396 212 I HA 0.129 4.301 4.170 0.003 0.000 0.289 212 I C -1.958 174.199 176.117 0.067 0.000 1.056 212 I CA -2.059 59.289 61.300 0.081 0.000 1.365 212 I CB 0.563 38.624 38.000 0.102 0.000 1.407 212 I HN -0.329 nan 8.210 nan 0.000 0.509 213 P HA -0.099 nan 4.420 nan 0.000 0.258 213 P C 0.379 177.703 177.300 0.039 0.000 1.172 213 P CA 0.094 63.215 63.100 0.036 0.000 0.762 213 P CB 0.471 32.185 31.700 0.024 0.000 0.764 214 Q N 4.125 123.953 119.800 0.047 0.000 2.325 214 Q HA -0.255 4.087 4.340 0.003 0.000 0.211 214 Q C 1.133 177.156 176.000 0.037 0.000 0.988 214 Q CA 2.458 58.290 55.803 0.049 0.000 0.887 214 Q CB -0.723 28.044 28.738 0.049 0.000 0.915 214 Q HN 0.626 nan 8.270 nan 0.000 0.440 215 D N -1.818 118.602 120.400 0.033 0.000 2.289 215 D HA 0.014 4.655 4.640 0.003 0.000 0.207 215 D C 1.567 177.888 176.300 0.036 0.000 0.966 215 D CA 0.902 54.922 54.000 0.033 0.000 0.868 215 D CB -0.278 40.541 40.800 0.031 0.000 0.943 215 D HN 0.261 nan 8.370 nan 0.000 0.514 216 A N 0.609 123.448 122.820 0.032 0.000 2.016 216 A HA 0.079 4.401 4.320 0.003 0.000 0.217 216 A C 2.294 179.877 177.584 -0.000 0.000 1.162 216 A CA 0.505 52.562 52.037 0.034 0.000 0.662 216 A CB -0.727 18.293 19.000 0.032 0.000 0.812 216 A HN 0.310 nan 8.150 nan 0.000 0.450 217 L N -0.224 120.983 121.223 -0.027 0.000 2.013 217 L HA -0.160 4.182 4.340 0.003 0.000 0.212 217 L C -0.486 176.373 176.870 -0.019 0.000 1.073 217 L CA 1.912 56.711 54.840 -0.069 0.000 0.753 217 L CB -1.747 40.293 42.059 -0.031 0.000 0.890 217 L HN 0.280 nan 8.230 nan 0.000 0.432 218 P HA -0.067 nan 4.420 nan 0.000 0.226 218 P C 1.780 179.112 177.300 0.054 0.000 1.153 218 P CA 0.841 63.966 63.100 0.043 0.000 0.777 218 P CB 0.070 31.796 31.700 0.044 0.000 0.794 219 V N -0.575 119.371 119.914 0.053 0.000 2.535 219 V HA -0.111 4.010 4.120 0.003 0.000 0.246 219 V C 2.482 178.618 176.094 0.070 0.000 1.045 219 V CA 1.092 63.435 62.300 0.072 0.000 1.058 219 V CB -1.072 30.812 31.823 0.102 0.000 0.689 219 V HN 0.047 nan 8.190 nan 0.000 0.461 220 L N 0.288 121.536 121.223 0.042 0.000 2.046 220 L HA -0.216 4.125 4.340 0.003 0.000 0.208 220 L C 2.365 179.333 176.870 0.164 0.000 1.077 220 L CA 2.170 57.050 54.840 0.066 0.000 0.747 220 L CB -0.522 41.514 42.059 -0.037 0.000 0.896 220 L HN 0.420 nan 8.230 nan 0.000 0.432 221 D N -0.943 119.532 120.400 0.125 0.000 2.149 221 D HA -0.211 4.431 4.640 0.003 0.000 0.201 221 D C 2.197 178.598 176.300 0.169 0.000 0.972 221 D CA 0.706 54.814 54.000 0.180 0.000 0.835 221 D CB 0.092 40.982 40.800 0.151 0.000 0.966 221 D HN 0.109 nan 8.370 nan 0.000 0.476 222 Q N 0.644 120.514 119.800 0.116 0.000 2.030 222 Q HA -0.159 4.183 4.340 0.003 0.000 0.204 222 Q C 2.361 178.410 176.000 0.083 0.000 0.986 222 Q CA 1.349 57.196 55.803 0.074 0.000 0.843 222 Q CB -0.577 28.197 28.738 0.061 0.000 0.904 222 Q HN 0.452 nan 8.270 nan 0.000 0.420 223 I N 0.629 121.282 120.570 0.139 0.000 2.361 223 I HA -0.267 3.904 4.170 0.003 0.000 0.251 223 I C 2.695 178.979 176.117 0.278 0.000 1.133 223 I CA 1.189 62.629 61.300 0.233 0.000 1.413 223 I CB -0.241 37.880 38.000 0.201 0.000 1.073 223 I HN 0.335 nan 8.210 nan 0.000 0.424 224 Q N 0.450 120.381 119.800 0.217 0.000 2.137 224 Q HA -0.175 4.167 4.340 0.003 0.000 0.198 224 Q C 2.211 178.186 176.000 -0.042 0.000 0.960 224 Q CA 0.773 56.636 55.803 0.100 0.000 0.847 224 Q CB 0.146 28.963 28.738 0.131 0.000 0.915 224 Q HN 0.145 nan 8.270 nan 0.000 0.448 225 K N 1.161 121.478 120.400 -0.139 0.000 2.034 225 K HA -0.189 4.132 4.320 0.003 0.000 0.214 225 K C 1.936 178.388 176.600 -0.246 0.000 1.051 225 K CA 1.427 57.472 56.287 -0.404 0.000 0.931 225 K CB -0.334 32.031 32.500 -0.226 0.000 0.715 225 K HN 0.120 nan 8.250 nan 0.000 0.446 226 R N 0.261 120.682 120.500 -0.131 0.000 2.097 226 R HA -0.190 4.151 4.340 0.003 0.000 0.236 226 R C 2.392 178.680 176.300 -0.020 0.000 1.135 226 R CA 1.841 57.830 56.100 -0.185 0.000 0.934 226 R CB -0.849 29.277 30.300 -0.290 0.000 0.846 226 R HN 0.249 nan 8.270 nan 0.000 0.431 227 L N 1.596 122.991 121.223 0.286 0.000 2.079 227 L HA -0.169 4.173 4.340 0.003 0.000 0.210 227 L C 1.910 178.864 176.870 0.139 0.000 1.081 227 L CA 1.843 56.899 54.840 0.360 0.000 0.752 227 L CB -0.755 41.447 42.059 0.238 0.000 0.896 227 L HN 0.253 nan 8.230 nan 0.000 0.433 228 N N -0.908 117.806 118.700 0.023 0.000 2.080 228 N HA -0.210 4.531 4.740 0.003 0.000 0.189 228 N C 1.308 176.744 175.510 -0.122 0.000 1.036 228 N CA 1.484 54.531 53.050 -0.005 0.000 0.846 228 N CB -0.003 38.391 38.487 -0.155 0.000 1.015 228 N HN 0.400 nan 8.380 nan 0.000 0.423 229 D N 0.635 120.942 120.400 -0.155 0.000 2.144 229 D HA -0.093 4.549 4.640 0.003 0.000 0.199 229 D C 1.796 177.988 176.300 -0.179 0.000 0.984 229 D CA 0.864 54.753 54.000 -0.185 0.000 0.834 229 D CB -0.368 40.328 40.800 -0.174 0.000 0.955 229 D HN 0.382 nan 8.370 nan 0.000 0.465 230 A N 0.485 123.244 122.820 -0.101 0.000 1.902 230 A HA -0.147 4.175 4.320 0.003 0.000 0.217 230 A C 2.257 179.781 177.584 -0.100 0.000 1.181 230 A CA 1.265 53.275 52.037 -0.045 0.000 0.623 230 A CB -0.504 18.570 19.000 0.123 0.000 0.818 230 A HN 0.149 nan 8.150 nan 0.000 0.443 231 M N -1.227 118.291 119.600 -0.137 0.000 2.175 231 M HA -0.125 4.356 4.480 0.003 0.000 0.264 231 M C 2.247 178.186 176.300 -0.602 0.000 1.063 231 M CA 1.846 57.006 55.300 -0.235 0.000 1.119 231 M CB -0.240 32.326 32.600 -0.056 0.000 1.377 231 M HN 0.370 nan 8.290 nan 0.000 0.415 232 K N 0.546 120.414 120.400 -0.887 0.000 2.026 232 K HA -0.156 4.165 4.320 0.003 0.000 0.208 232 K C 2.058 178.423 176.600 -0.392 0.000 1.048 232 K CA 1.373 57.116 56.287 -0.907 0.000 0.929 232 K CB 0.015 32.141 32.500 -0.623 0.000 0.713 232 K HN 0.096 nan 8.250 nan 0.000 0.439 233 K N -0.031 120.208 120.400 -0.267 0.000 2.002 233 K HA -0.157 4.164 4.320 0.003 0.000 0.209 233 K C 2.033 178.566 176.600 -0.112 0.000 1.048 233 K CA 1.313 57.510 56.287 -0.152 0.000 0.930 233 K CB -0.223 32.206 32.500 -0.118 0.000 0.714 233 K HN 0.210 nan 8.250 nan 0.000 0.438 234 A N 1.106 123.860 122.820 -0.109 0.000 1.903 234 A HA -0.251 4.070 4.320 0.003 0.000 0.219 234 A C 2.304 179.863 177.584 -0.043 0.000 1.191 234 A CA 2.478 54.480 52.037 -0.057 0.000 0.638 234 A CB -0.897 18.084 19.000 -0.032 0.000 0.823 234 A HN 0.509 nan 8.150 nan 0.000 0.451 235 A N -0.771 122.012 122.820 -0.062 0.000 1.897 235 A HA 0.296 4.618 4.320 0.003 0.000 0.215 235 A C 2.519 180.098 177.584 -0.009 0.000 1.181 235 A CA 1.841 53.874 52.037 -0.006 0.000 0.620 235 A CB -1.015 18.006 19.000 0.035 0.000 0.821 235 A HN 1.099 nan 8.150 nan 0.000 0.443 236 A N 0.514 123.308 122.820 -0.043 0.000 1.865 236 A HA -0.204 4.118 4.320 0.003 0.000 0.217 236 A C 1.624 179.198 177.584 -0.016 0.000 1.191 236 A CA 1.954 53.976 52.037 -0.024 0.000 0.623 236 A CB -0.739 18.238 19.000 -0.039 0.000 0.826 236 A HN 0.415 nan 8.150 nan 0.000 0.444 237 D N -0.716 119.669 120.400 -0.026 0.000 2.378 237 D HA 0.037 4.678 4.640 0.003 0.000 0.222 237 D C 1.476 177.770 176.300 -0.010 0.000 0.980 237 D CA 1.184 55.172 54.000 -0.020 0.000 0.907 237 D CB -0.229 40.556 40.800 -0.026 0.000 0.899 237 D HN 0.480 nan 8.370 nan 0.000 0.527 238 G N -1.467 107.331 108.800 -0.003 0.000 3.228 238 G HA2 0.377 4.338 3.960 0.003 0.000 0.245 238 G HA3 0.377 4.338 3.960 0.003 0.000 0.245 238 G C 1.114 176.023 174.900 0.015 0.000 1.051 238 G CA 0.163 45.267 45.100 0.005 0.000 0.809 238 G HN 0.308 nan 8.290 nan 0.000 0.531 239 G N -0.783 108.026 108.800 0.016 0.000 2.143 239 G HA2 0.132 4.093 3.960 0.003 0.000 0.249 239 G HA3 0.132 4.093 3.960 0.003 0.000 0.249 239 G C 0.524 175.446 174.900 0.037 0.000 0.981 239 G CA 0.341 45.455 45.100 0.023 0.000 0.665 239 G HN 1.370 nan 8.290 nan 0.000 0.528 240 A N -0.599 122.249 122.820 0.047 0.000 2.264 240 A HA 0.704 5.026 4.320 0.003 0.000 0.304 240 A C 0.002 177.637 177.584 0.084 0.000 1.100 240 A CA -0.322 51.758 52.037 0.072 0.000 0.839 240 A CB 0.806 19.859 19.000 0.089 0.000 1.121 240 A HN 0.219 nan 8.150 nan 0.000 0.496 241 D N -0.437 120.024 120.400 0.101 0.000 2.181 241 D HA 0.544 5.186 4.640 0.003 0.000 0.248 241 D C -1.607 174.801 176.300 0.179 0.000 1.020 241 D CA 0.364 54.430 54.000 0.110 0.000 0.891 241 D CB 1.833 42.675 40.800 0.071 0.000 1.187 241 D HN 0.352 nan 8.370 nan 0.000 0.443 242 F N 1.339 121.289 119.950 0.000 0.000 2.556 242 F HA 0.347 4.876 4.527 0.002 0.000 0.314 242 F C -1.195 174.592 175.800 -0.021 0.000 1.106 242 F CA -0.708 57.285 58.000 -0.012 0.000 0.911 242 F CB 1.465 40.457 39.000 -0.014 0.000 1.190 242 F HN 0.007 nan 8.300 nan 0.000 0.448 243 V N 4.721 124.267 119.914 -0.612 0.000 2.304 243 V HA 0.160 4.282 4.120 0.003 0.000 0.269 243 V C -0.534 174.970 176.094 -0.983 0.000 1.036 243 V CA -0.592 61.369 62.300 -0.565 0.000 0.840 243 V CB 0.777 32.374 31.823 -0.376 0.000 1.036 243 V HN 0.651 nan 8.190 nan 0.000 0.466 244 D N 4.583 124.601 120.400 -0.636 0.000 2.508 244 D HA 0.175 4.817 4.640 0.003 0.000 0.224 244 D C 0.965 177.177 176.300 -0.147 0.000 1.171 244 D CA 0.149 53.970 54.000 -0.298 0.000 1.006 244 D CB 0.598 41.471 40.800 0.122 0.000 1.073 244 D HN 0.469 nan 8.370 nan 0.000 0.513 245 L N 2.608 123.718 121.223 -0.187 0.000 2.179 245 L HA -0.115 4.226 4.340 0.003 0.000 0.208 245 L C 1.829 178.707 176.870 0.013 0.000 1.096 245 L CA 0.444 55.224 54.840 -0.099 0.000 0.779 245 L CB -0.405 41.566 42.059 -0.147 0.000 0.922 245 L HN 0.411 nan 8.230 nan 0.000 0.443 246 Y N 1.248 121.532 120.300 -0.025 0.000 2.081 246 Y HA -0.373 4.178 4.550 0.003 0.000 0.280 246 Y C 2.530 178.439 175.900 0.015 0.000 1.163 246 Y CA 1.633 59.742 58.100 0.016 0.000 1.135 246 Y CB -0.328 38.166 38.460 0.055 0.000 0.970 246 Y HN 0.126 nan 8.280 nan 0.000 0.498 247 A N -0.571 122.418 122.820 0.281 0.000 2.024 247 A HA -0.078 4.243 4.320 0.003 0.000 0.220 247 A C 2.164 179.775 177.584 0.045 0.000 1.164 247 A CA 1.669 53.814 52.037 0.181 0.000 0.643 247 A CB -1.338 17.761 19.000 0.165 0.000 0.806 247 A HN 0.591 nan 8.150 nan 0.000 0.451 248 G N -1.452 107.347 108.800 -0.001 0.000 3.575 248 G HA2 0.300 4.262 3.960 0.003 0.000 0.273 248 G HA3 0.300 4.262 3.960 0.003 0.000 0.273 248 G C 0.712 175.576 174.900 -0.060 0.000 1.053 248 G CA 0.893 45.976 45.100 -0.030 0.000 0.803 248 G HN 0.545 nan 8.290 nan 0.000 0.528 249 T N -3.083 111.412 114.554 -0.098 0.000 3.215 249 T HA 0.285 4.637 4.350 0.003 0.000 0.271 249 T C 1.967 176.584 174.700 -0.137 0.000 1.012 249 T CA 0.472 62.506 62.100 -0.110 0.000 0.899 249 T CB 1.056 69.860 68.868 -0.107 0.000 1.089 249 T HN 0.054 nan 8.240 nan 0.000 0.552 250 G N 1.248 109.969 108.800 -0.132 0.000 2.535 250 G HA2 0.198 4.159 3.960 0.003 0.000 0.218 250 G HA3 0.198 4.159 3.960 0.003 0.000 0.218 250 G C 1.081 175.936 174.900 -0.075 0.000 1.122 250 G CA 0.422 45.448 45.100 -0.123 0.000 0.769 250 G HN 0.752 nan 8.290 nan 0.000 0.549 251 A N -0.433 122.352 122.820 -0.059 0.000 2.609 251 A HA 0.452 4.774 4.320 0.003 0.000 0.286 251 A C 0.655 178.210 177.584 -0.048 0.000 1.138 251 A CA -0.330 51.682 52.037 -0.042 0.000 0.960 251 A CB 0.257 19.238 19.000 -0.032 0.000 1.208 251 A HN 0.221 nan 8.150 nan 0.000 0.541 252 N N -0.082 118.582 118.700 -0.060 0.000 2.305 252 N HA 0.100 4.842 4.740 0.003 0.000 0.248 252 N C 0.409 175.878 175.510 -0.069 0.000 1.290 252 N CA 0.505 53.516 53.050 -0.064 0.000 0.873 252 N CB 1.088 39.535 38.487 -0.066 0.000 1.261 252 N HN 0.417 nan 8.380 nan 0.000 0.504 253 T N -2.675 111.845 114.554 -0.058 0.000 2.689 253 T HA 0.409 4.760 4.350 0.003 0.000 0.308 253 T C 1.735 176.403 174.700 -0.053 0.000 1.021 253 T CA -0.069 62.008 62.100 -0.038 0.000 0.973 253 T CB 0.768 69.632 68.868 -0.007 0.000 1.113 253 T HN 0.026 nan 8.240 nan 0.000 0.522 254 A N -0.533 122.261 122.820 -0.043 0.000 1.948 254 A HA -0.047 4.274 4.320 0.003 0.000 0.220 254 A C 2.237 179.740 177.584 -0.136 0.000 1.177 254 A CA 1.639 53.578 52.037 -0.163 0.000 0.636 254 A CB -1.422 17.348 19.000 -0.382 0.000 0.815 254 A HN 0.910 nan 8.150 nan 0.000 0.449 255 c N 0.359 118.935 118.600 -0.040 0.000 2.614 255 c HA 0.211 4.782 4.570 0.003 0.000 0.299 255 c C 0.527 174.611 174.090 -0.010 0.000 1.293 255 c CA -0.546 55.780 56.329 -0.006 0.000 1.713 255 c CB -1.237 41.316 42.510 0.072 0.000 1.890 255 c HN 0.478 nan 8.230 nan 0.000 0.602 256 D N 0.841 121.223 120.400 -0.029 0.000 2.491 256 D HA 0.226 4.867 4.640 0.003 0.000 0.228 256 D C 1.617 177.898 176.300 -0.032 0.000 1.183 256 D CA 0.791 54.774 54.000 -0.027 0.000 0.827 256 D CB 0.420 41.200 40.800 -0.033 0.000 0.989 256 D HN 0.523 nan 8.370 nan 0.000 0.494 257 G N 2.308 111.089 108.800 -0.033 0.000 2.793 257 G HA2 -0.446 3.516 3.960 0.003 0.000 0.334 257 G HA3 -0.446 3.516 3.960 0.003 0.000 0.334 257 G C 1.099 175.977 174.900 -0.037 0.000 1.186 257 G CA 0.748 45.831 45.100 -0.030 0.000 0.960 257 G HN 0.495 nan 8.290 nan 0.000 0.562 258 A N -0.568 122.234 122.820 -0.030 0.000 2.308 258 A HA 0.465 4.787 4.320 0.003 0.000 0.217 258 A C 1.460 179.021 177.584 -0.039 0.000 1.216 258 A CA 1.410 53.427 52.037 -0.033 0.000 0.864 258 A CB 0.149 19.135 19.000 -0.022 0.000 0.902 258 A HN 0.441 nan 8.150 nan 0.000 0.499 259 D N 0.509 120.884 120.400 -0.042 0.000 2.363 259 D HA 0.048 4.690 4.640 0.003 0.000 0.214 259 D C 0.546 176.810 176.300 -0.061 0.000 1.093 259 D CA -0.085 53.887 54.000 -0.046 0.000 0.837 259 D CB 0.161 40.939 40.800 -0.036 0.000 0.948 259 D HN 0.643 nan 8.370 nan 0.000 0.507 260 R N -0.141 120.315 120.500 -0.074 0.000 2.570 260 R HA 0.292 4.634 4.340 0.003 0.000 0.277 260 R C 0.903 177.126 176.300 -0.128 0.000 1.039 260 R CA 0.296 56.336 56.100 -0.099 0.000 1.065 260 R CB 0.435 30.665 30.300 -0.117 0.000 0.964 260 R HN -0.148 nan 8.270 nan 0.000 0.428 261 G N 3.551 112.271 108.800 -0.134 0.000 3.192 261 G HA2 0.152 4.113 3.960 0.003 0.000 0.239 261 G HA3 0.152 4.113 3.960 0.003 0.000 0.239 261 G C -0.040 174.732 174.900 -0.214 0.000 1.084 261 G CA -0.298 44.709 45.100 -0.155 0.000 0.784 261 G HN 0.471 nan 8.290 nan 0.000 0.540 262 I N 2.563 123.003 120.570 -0.216 0.000 2.328 262 I HA 0.352 4.524 4.170 0.003 0.000 0.287 262 I C 1.057 176.929 176.117 -0.408 0.000 1.012 262 I CA -1.561 59.588 61.300 -0.252 0.000 1.195 262 I CB 0.467 38.403 38.000 -0.108 0.000 1.350 262 I HN -0.014 nan 8.210 nan 0.000 0.464 263 G N 4.665 113.012 108.800 -0.756 0.000 2.484 263 G HA2 0.342 4.304 3.960 0.003 0.000 0.235 263 G HA3 0.342 4.304 3.960 0.003 0.000 0.235 263 G C 0.625 175.372 174.900 -0.255 0.000 1.282 263 G CA -0.212 44.300 45.100 -0.980 0.000 0.857 263 G HN 0.767 nan 8.290 nan 0.000 0.571 264 G N -0.098 108.660 108.800 -0.071 0.000 2.699 264 G HA2 0.243 4.205 3.960 0.003 0.000 0.246 264 G HA3 0.243 4.205 3.960 0.003 0.000 0.246 264 G C 1.101 176.042 174.900 0.069 0.000 1.219 264 G CA -0.364 44.697 45.100 -0.065 0.000 0.866 264 G HN 0.554 nan 8.290 nan 0.000 0.572 265 L N -0.046 121.194 121.223 0.029 0.000 1.994 265 L HA 0.028 4.370 4.340 0.003 0.000 0.208 265 L C 2.289 179.245 176.870 0.143 0.000 1.071 265 L CA 1.483 56.423 54.840 0.167 0.000 0.745 265 L CB -0.275 41.901 42.059 0.195 0.000 0.892 265 L HN 0.366 nan 8.230 nan 0.000 0.431 266 L N -0.685 120.587 121.223 0.082 0.000 2.607 266 L HA 0.216 4.558 4.340 0.003 0.000 0.228 266 L C 0.882 177.753 176.870 0.002 0.000 1.123 266 L CA 0.263 55.123 54.840 0.034 0.000 0.890 266 L CB -1.110 40.979 42.059 0.050 0.000 1.103 266 L HN 0.381 nan 8.230 nan 0.000 0.468 267 E N 0.405 120.636 120.200 0.052 0.000 2.408 267 E HA -0.009 4.342 4.350 0.003 0.000 0.259 267 E C -0.633 175.954 176.600 -0.022 0.000 1.110 267 E CA -0.371 56.080 56.400 0.084 0.000 0.929 267 E CB 0.833 30.673 29.700 0.235 0.000 0.971 267 E HN 0.057 nan 8.360 nan 0.000 0.438 268 D N 1.723 122.063 120.400 -0.100 0.000 2.256 268 D HA 0.088 4.730 4.640 0.003 0.000 0.250 268 D C 0.118 176.007 176.300 -0.687 0.000 1.093 268 D CA -0.082 53.726 54.000 -0.321 0.000 0.882 268 D CB 1.625 42.298 40.800 -0.211 0.000 1.185 268 D HN 0.467 nan 8.370 nan 0.000 0.437 269 S N 1.950 117.046 115.700 -1.006 0.000 2.477 269 S HA 0.099 4.570 4.470 0.003 0.000 0.261 269 S C 0.839 174.936 174.600 -0.839 0.000 1.197 269 S CA -0.172 57.032 58.200 -1.660 0.000 1.015 269 S CB 0.546 62.808 63.200 -1.563 0.000 1.077 269 S HN 0.448 nan 8.310 nan 0.000 0.505 270 Q N -0.497 118.861 119.800 -0.737 0.000 2.282 270 Q HA 0.404 4.745 4.340 0.003 0.000 0.206 270 Q C -0.508 175.272 176.000 -0.367 0.000 0.878 270 Q CA -0.120 55.445 55.803 -0.397 0.000 0.944 270 Q CB 0.045 28.624 28.738 -0.265 0.000 1.100 270 Q HN 0.475 nan 8.270 nan 0.000 0.509 271 L N 2.184 123.111 121.223 -0.493 0.000 2.319 271 L HA 0.178 4.520 4.340 0.003 0.000 0.280 271 L C 0.092 176.777 176.870 -0.308 0.000 1.099 271 L CA 0.179 54.767 54.840 -0.421 0.000 0.828 271 L CB 0.694 42.394 42.059 -0.597 0.000 1.150 271 L HN 0.079 nan 8.230 nan 0.000 0.442 272 E N 3.835 123.904 120.200 -0.218 0.000 2.165 272 E HA 0.201 4.552 4.350 0.003 0.000 0.266 272 E C -0.170 176.362 176.600 -0.114 0.000 0.889 272 E CA -0.613 55.694 56.400 -0.155 0.000 0.756 272 E CB 2.734 32.360 29.700 -0.124 0.000 1.131 272 E HN 0.448 nan 8.360 nan 0.000 0.411 273 L N 2.279 123.451 121.223 -0.084 0.000 2.370 273 L HA 0.181 4.523 4.340 0.003 0.000 0.191 273 L C 1.858 178.716 176.870 -0.020 0.000 1.203 273 L CA 0.911 55.730 54.840 -0.036 0.000 0.825 273 L CB -0.823 41.245 42.059 0.014 0.000 1.048 273 L HN 0.552 nan 8.230 nan 0.000 0.487 274 L N -1.356 119.860 121.223 -0.010 0.000 2.265 274 L HA 0.218 4.559 4.340 0.003 0.000 0.195 274 L C 0.989 177.845 176.870 -0.023 0.000 1.083 274 L CA 0.884 55.719 54.840 -0.009 0.000 0.798 274 L CB 0.074 42.135 42.059 0.005 0.000 0.989 274 L HN 0.424 nan 8.230 nan 0.000 0.472 275 G N -0.582 108.201 108.800 -0.028 0.000 4.917 275 G HA2 0.385 4.347 3.960 0.003 0.000 0.244 275 G HA3 0.385 4.347 3.960 0.003 0.000 0.244 275 G C -0.703 174.170 174.900 -0.046 0.000 1.072 275 G CA -0.046 45.032 45.100 -0.037 0.000 0.850 275 G HN 0.054 nan 8.290 nan 0.000 0.559 276 T N 0.331 114.850 114.554 -0.057 0.000 2.909 276 T HA 0.501 4.852 4.350 0.003 0.000 0.299 276 T C -0.772 173.861 174.700 -0.111 0.000 1.073 276 T CA -0.903 61.155 62.100 -0.070 0.000 0.999 276 T CB 2.684 71.524 68.868 -0.047 0.000 1.098 276 T HN -0.059 nan 8.240 nan 0.000 0.477 277 K N 1.996 122.315 120.400 -0.135 0.000 2.218 277 K HA 0.487 4.808 4.320 0.003 0.000 0.276 277 K C -0.095 176.370 176.600 -0.223 0.000 1.022 277 K CA -0.833 55.330 56.287 -0.207 0.000 0.946 277 K CB 0.633 33.001 32.500 -0.221 0.000 1.000 277 K HN 0.463 nan 8.250 nan 0.000 0.468 278 I N 4.373 124.757 120.570 -0.310 0.000 2.437 278 I HA 0.294 4.466 4.170 0.003 0.000 0.298 278 I C -2.053 173.785 176.117 -0.464 0.000 0.984 278 I CA -2.940 58.178 61.300 -0.304 0.000 1.214 278 I CB 0.964 38.794 38.000 -0.284 0.000 1.365 278 I HN 0.230 nan 8.210 nan 0.000 0.469 279 P HA 0.050 nan 4.420 nan 0.000 0.272 279 P C 0.431 177.388 177.300 -0.570 0.000 1.240 279 P CA 0.017 62.776 63.100 -0.567 0.000 0.791 279 P CB 0.682 32.057 31.700 -0.541 0.000 0.978 280 W N -0.600 120.569 121.300 -0.218 0.000 2.379 280 W HA -0.122 4.540 4.660 0.003 0.000 0.307 280 W C 0.390 177.103 176.519 0.324 0.000 1.200 280 W CA 0.667 58.033 57.345 0.035 0.000 1.297 280 W CB -0.615 28.861 29.460 0.027 0.000 1.140 280 W HN 0.307 nan 8.180 nan 0.000 0.507 281 Y N -0.940 119.654 120.300 0.491 0.000 3.892 281 Y HA -0.184 4.367 4.550 0.003 0.000 0.231 281 Y C 0.858 176.928 175.900 0.283 0.000 1.266 281 Y CA 0.474 58.792 58.100 0.365 0.000 1.856 281 Y CB -2.040 36.621 38.460 0.335 0.000 1.578 281 Y HN 0.240 nan 8.280 nan 0.000 0.669 282 A N -1.853 121.163 122.820 0.327 0.000 2.969 282 A HA -0.261 4.060 4.320 0.003 0.000 0.252 282 A C 0.176 177.742 177.584 -0.030 0.000 1.377 282 A CA 1.339 53.462 52.037 0.144 0.000 0.859 282 A CB -2.164 16.981 19.000 0.241 0.000 1.077 282 A HN 0.818 nan 8.150 nan 0.000 0.671 283 H N -0.661 118.490 119.070 0.134 0.000 2.567 283 H HA 0.579 5.137 4.556 0.003 0.000 0.345 283 H C -2.367 172.803 175.328 -0.264 0.000 1.169 283 H CA -1.533 54.439 56.048 -0.127 0.000 1.227 283 H CB 0.558 30.384 29.762 0.106 0.000 1.607 283 H HN 0.226 nan 8.280 nan 0.000 0.534 284 P HA -0.034 nan 4.420 nan 0.000 0.269 284 P C -0.480 176.537 177.300 -0.471 0.000 1.217 284 P CA -0.095 62.859 63.100 -0.243 0.000 0.783 284 P CB 0.612 32.256 31.700 -0.093 0.000 0.898 285 N N 0.336 118.692 118.700 -0.573 0.000 2.879 285 N HA 0.178 4.920 4.740 0.003 0.000 0.329 285 N C 0.377 175.745 175.510 -0.237 0.000 1.337 285 N CA -0.379 52.224 53.050 -0.746 0.000 0.844 285 N CB -0.527 37.357 38.487 -1.004 0.000 1.236 285 N HN 0.066 nan 8.380 nan 0.000 0.601 286 D N -0.387 119.950 120.400 -0.105 0.000 2.106 286 D HA -0.193 4.448 4.640 0.003 0.000 0.191 286 D C 1.549 177.817 176.300 -0.053 0.000 0.997 286 D CA 2.081 56.066 54.000 -0.026 0.000 0.834 286 D CB -0.067 40.740 40.800 0.012 0.000 0.956 286 D HN 0.697 nan 8.370 nan 0.000 0.448 287 K N 0.378 120.729 120.400 -0.080 0.000 2.009 287 K HA -0.086 4.236 4.320 0.003 0.000 0.210 287 K C 2.100 178.654 176.600 -0.077 0.000 1.049 287 K CA 1.983 58.226 56.287 -0.072 0.000 0.929 287 K CB -0.870 31.582 32.500 -0.081 0.000 0.714 287 K HN 0.140 nan 8.250 nan 0.000 0.440 288 G N 0.769 109.503 108.800 -0.111 0.000 2.442 288 G HA2 -0.288 3.673 3.960 0.003 0.000 0.219 288 G HA3 -0.288 3.673 3.960 0.003 0.000 0.219 288 G C 1.680 176.549 174.900 -0.052 0.000 1.141 288 G CA 0.740 45.785 45.100 -0.091 0.000 0.763 288 G HN 0.261 nan 8.290 nan 0.000 0.554 289 R N 0.835 121.314 120.500 -0.035 0.000 2.115 289 R HA -0.057 4.285 4.340 0.003 0.000 0.230 289 R C 1.669 177.979 176.300 0.017 0.000 1.111 289 R CA 1.458 57.572 56.100 0.023 0.000 0.976 289 R CB -0.450 29.869 30.300 0.032 0.000 0.870 289 R HN 0.241 nan 8.270 nan 0.000 0.445 290 D N 0.313 120.706 120.400 -0.011 0.000 2.183 290 D HA -0.068 4.574 4.640 0.003 0.000 0.203 290 D C 1.999 178.281 176.300 -0.029 0.000 0.969 290 D CA 0.796 54.788 54.000 -0.013 0.000 0.842 290 D CB -0.074 40.716 40.800 -0.017 0.000 0.957 290 D HN 0.290 nan 8.370 nan 0.000 0.484 291 I N 0.869 121.411 120.570 -0.045 0.000 2.315 291 I HA -0.260 3.912 4.170 0.003 0.000 0.248 291 I C 2.455 178.514 176.117 -0.097 0.000 1.117 291 I CA 1.009 62.271 61.300 -0.064 0.000 1.404 291 I CB -0.115 37.846 38.000 -0.065 0.000 1.071 291 I HN -0.048 nan 8.210 nan 0.000 0.419 292 Q N 0.586 120.312 119.800 -0.122 0.000 1.990 292 Q HA -0.178 4.164 4.340 0.003 0.000 0.200 292 Q C 2.526 178.381 176.000 -0.242 0.000 0.980 292 Q CA 1.815 57.462 55.803 -0.260 0.000 0.832 292 Q CB -0.319 28.246 28.738 -0.289 0.000 0.897 292 Q HN 0.563 nan 8.270 nan 0.000 0.427 293 A N 1.507 124.288 122.820 -0.066 0.000 1.883 293 A HA -0.224 4.097 4.320 0.003 0.000 0.217 293 A C 2.100 179.677 177.584 -0.011 0.000 1.186 293 A CA 1.510 53.562 52.037 0.026 0.000 0.624 293 A CB -0.477 18.559 19.000 0.059 0.000 0.822 293 A HN 0.080 nan 8.150 nan 0.000 0.444 294 K N -0.585 119.796 120.400 -0.032 0.000 1.991 294 K HA -0.180 4.142 4.320 0.003 0.000 0.212 294 K C 2.170 178.742 176.600 -0.047 0.000 1.049 294 K CA 1.893 58.162 56.287 -0.030 0.000 0.932 294 K CB -0.457 32.023 32.500 -0.034 0.000 0.717 294 K HN 0.456 nan 8.250 nan 0.000 0.441 295 Q N 0.401 120.152 119.800 -0.081 0.000 2.096 295 Q HA -0.108 4.234 4.340 0.003 0.000 0.204 295 Q C 2.307 178.244 176.000 -0.106 0.000 0.982 295 Q CA 1.198 56.940 55.803 -0.101 0.000 0.850 295 Q CB -0.533 28.123 28.738 -0.136 0.000 0.901 295 Q HN 0.170 nan 8.270 nan 0.000 0.422 296 V N 0.865 120.704 119.914 -0.125 0.000 2.323 296 V HA -0.165 3.957 4.120 0.003 0.000 0.244 296 V C 2.354 178.454 176.094 0.009 0.000 1.041 296 V CA 1.524 63.777 62.300 -0.079 0.000 1.025 296 V CB -1.044 30.722 31.823 -0.096 0.000 0.656 296 V HN 0.314 nan 8.190 nan 0.000 0.451 297 A N -0.087 122.748 122.820 0.025 0.000 1.908 297 A HA -0.269 4.053 4.320 0.003 0.000 0.218 297 A C 1.954 179.552 177.584 0.022 0.000 1.181 297 A CA 2.151 54.216 52.037 0.045 0.000 0.627 297 A CB -0.656 18.369 19.000 0.041 0.000 0.818 297 A HN 0.537 nan 8.150 nan 0.000 0.445 298 D N -0.302 120.099 120.400 0.000 0.000 2.088 298 D HA -0.166 4.476 4.640 0.003 0.000 0.191 298 D C 1.960 178.258 176.300 -0.002 0.000 0.992 298 D CA 1.742 55.738 54.000 -0.006 0.000 0.831 298 D CB -0.283 40.505 40.800 -0.019 0.000 0.973 298 D HN 0.276 nan 8.370 nan 0.000 0.447 299 K N 0.922 121.316 120.400 -0.010 0.000 2.074 299 K HA -0.088 4.233 4.320 0.003 0.000 0.209 299 K C 2.128 178.735 176.600 0.011 0.000 1.048 299 K CA 0.948 57.231 56.287 -0.006 0.000 0.926 299 K CB -0.751 31.734 32.500 -0.025 0.000 0.713 299 K HN 0.230 nan 8.250 nan 0.000 0.444 300 I N 0.241 120.825 120.570 0.023 0.000 2.226 300 I HA -0.266 3.905 4.170 0.003 0.000 0.245 300 I C 2.435 178.568 176.117 0.027 0.000 1.100 300 I CA 1.683 63.002 61.300 0.033 0.000 1.374 300 I CB -0.374 37.659 38.000 0.055 0.000 1.057 300 I HN 0.388 nan 8.210 nan 0.000 0.413 301 E N 1.381 121.597 120.200 0.026 0.000 2.031 301 E HA -0.300 4.051 4.350 0.003 0.000 0.193 301 E C 2.125 178.735 176.600 0.017 0.000 0.994 301 E CA 1.702 58.115 56.400 0.022 0.000 0.800 301 E CB -0.136 29.574 29.700 0.018 0.000 0.752 301 E HN 0.422 nan 8.360 nan 0.000 0.447 302 E N 0.473 120.682 120.200 0.014 0.000 2.033 302 E HA -0.247 4.104 4.350 0.003 0.000 0.199 302 E C 2.219 178.828 176.600 0.015 0.000 1.011 302 E CA 1.816 58.224 56.400 0.013 0.000 0.815 302 E CB -0.305 29.402 29.700 0.011 0.000 0.755 302 E HN 0.441 nan 8.360 nan 0.000 0.451 303 I N 0.748 121.328 120.570 0.017 0.000 2.335 303 I HA -0.255 3.916 4.170 0.003 0.000 0.251 303 I C 1.996 178.124 176.117 0.018 0.000 1.129 303 I CA 0.865 62.177 61.300 0.019 0.000 1.402 303 I CB -0.027 37.986 38.000 0.022 0.000 1.069 303 I HN 0.251 nan 8.210 nan 0.000 0.424 304 L N 0.012 121.245 121.223 0.018 0.000 2.611 304 L HA 0.122 4.463 4.340 0.003 0.000 0.229 304 L C 0.186 177.065 176.870 0.015 0.000 1.137 304 L CA -0.015 54.835 54.840 0.017 0.000 0.901 304 L CB -0.466 41.604 42.059 0.019 0.000 1.098 304 L HN 0.240 nan 8.230 nan 0.000 0.456 305 N N 0.000 118.708 118.700 0.014 0.000 1.763 305 N HA 0.000 4.742 4.740 0.003 0.000 0.220 305 N CA 0.000 53.057 53.050 0.012 0.000 0.885 305 N CB 0.000 38.494 38.487 0.012 0.000 1.341 305 N HN 0.000 nan 8.380 nan 0.000 0.667