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 2otl_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.260 176.300 -0.066 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 Q N 0.749 120.505 119.800 -0.073 0.000 2.347 2 Q HA 0.848 5.187 4.340 -0.000 0.000 0.271 2 Q C -1.330 174.609 176.000 -0.101 0.000 1.064 2 Q CA -0.702 55.051 55.803 -0.082 0.000 0.800 2 Q CB 2.071 30.773 28.738 -0.060 0.000 1.304 2 Q HN 0.661 nan 8.270 nan 0.000 0.438 3 A N 1.416 124.164 122.820 -0.121 0.000 2.331 3 A HA 0.738 5.058 4.320 -0.000 0.000 0.320 3 A C -0.638 176.894 177.584 -0.086 0.000 1.138 3 A CA -0.761 51.201 52.037 -0.124 0.000 0.790 3 A CB 1.173 20.051 19.000 -0.204 0.000 1.206 3 A HN 0.653 nan 8.150 nan 0.000 0.470 4 T N 3.731 118.254 114.554 -0.051 0.000 2.727 4 T HA 0.391 4.741 4.350 -0.000 0.000 0.298 4 T C 0.351 174.997 174.700 -0.090 0.000 0.942 4 T CA 0.250 62.292 62.100 -0.098 0.000 0.997 4 T CB -0.379 68.412 68.868 -0.129 0.000 0.917 4 T HN 0.438 nan 8.240 nan 0.000 0.487 5 I N 3.402 123.897 120.570 -0.125 0.000 2.634 5 I HA 0.230 4.400 4.170 -0.000 0.000 0.284 5 I C -0.444 175.579 176.117 -0.157 0.000 1.124 5 I CA -0.329 60.940 61.300 -0.051 0.000 1.417 5 I CB 0.358 38.334 38.000 -0.040 0.000 1.396 5 I HN 0.538 nan 8.210 nan 0.000 0.571 6 Y N 2.843 123.139 120.300 -0.006 0.000 2.376 6 Y HA 0.252 4.802 4.550 -0.000 0.000 0.340 6 Y C -0.018 175.893 175.900 0.019 0.000 0.965 6 Y CA -1.181 56.922 58.100 0.004 0.000 1.078 6 Y CB 1.355 39.816 38.460 0.002 0.000 1.193 6 Y HN 0.635 nan 8.280 nan 0.000 0.452 7 D N 0.832 121.330 120.400 0.163 0.000 2.398 7 D HA 0.118 4.758 4.640 -0.000 0.000 0.247 7 D C 0.539 176.923 176.300 0.140 0.000 1.227 7 D CA -0.450 53.622 54.000 0.121 0.000 0.980 7 D CB 0.839 41.684 40.800 0.075 0.000 1.106 7 D HN 0.546 nan 8.370 nan 0.000 0.493 8 L N -0.297 120.998 121.223 0.119 0.000 2.784 8 L HA -0.017 4.323 4.340 -0.000 0.000 0.247 8 L C 0.576 177.503 176.870 0.095 0.000 1.162 8 L CA 0.693 55.605 54.840 0.120 0.000 0.881 8 L CB -0.550 41.574 42.059 0.109 0.000 1.032 8 L HN 0.417 nan 8.230 nan 0.000 0.446 9 D N -0.460 119.996 120.400 0.093 0.000 2.449 9 D HA 0.126 4.766 4.640 -0.000 0.000 0.210 9 D C 1.548 177.901 176.300 0.088 0.000 1.094 9 D CA 0.967 55.013 54.000 0.076 0.000 0.846 9 D CB 1.267 42.103 40.800 0.062 0.000 1.003 9 D HN 0.298 nan 8.370 nan 0.000 0.504 10 G N 1.481 110.358 108.800 0.129 0.000 2.144 10 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 10 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 10 G C 0.071 175.137 174.900 0.277 0.000 0.988 10 G CA -0.464 44.729 45.100 0.155 0.000 0.659 10 G HN 0.131 nan 8.290 nan 0.000 0.522 11 N N 1.128 119.964 118.700 0.227 0.000 2.456 11 N HA 0.561 5.301 4.740 -0.000 0.000 0.296 11 N C 0.715 176.251 175.510 0.043 0.000 1.102 11 N CA 0.368 53.509 53.050 0.150 0.000 0.924 11 N CB 1.389 39.917 38.487 0.068 0.000 1.186 11 N HN 0.489 nan 8.380 nan 0.000 0.492 12 T N -2.250 112.209 114.554 -0.159 0.000 2.855 12 T HA 0.084 4.434 4.350 -0.000 0.000 0.314 12 T C 0.050 174.625 174.700 -0.207 0.000 1.077 12 T CA -0.113 61.734 62.100 -0.421 0.000 1.095 12 T CB 0.561 69.197 68.868 -0.385 0.000 0.987 12 T HN 0.569 nan 8.240 nan 0.000 0.546 13 D N 0.066 120.339 120.400 -0.212 0.000 3.220 13 D HA 0.459 5.099 4.640 -0.000 0.000 0.309 13 D C 0.580 176.820 176.300 -0.100 0.000 1.276 13 D CA 0.683 54.619 54.000 -0.106 0.000 0.736 13 D CB -0.420 40.347 40.800 -0.054 0.000 1.304 13 D HN 1.186 nan 8.370 nan 0.000 0.582 14 G N 1.390 110.121 108.800 -0.115 0.000 2.568 14 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.222 14 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.222 14 G C -0.643 174.192 174.900 -0.109 0.000 1.321 14 G CA -0.058 44.987 45.100 -0.091 0.000 0.893 14 G HN 0.645 nan 8.290 nan 0.000 0.569 15 E N -2.681 117.471 120.200 -0.081 0.000 2.392 15 E HA 0.600 4.950 4.350 -0.000 0.000 0.281 15 E C -1.062 175.500 176.600 -0.065 0.000 1.088 15 E CA -0.960 55.392 56.400 -0.081 0.000 0.850 15 E CB 1.437 31.085 29.700 -0.087 0.000 1.267 15 E HN 1.252 nan 8.360 nan 0.000 0.438 16 V N 0.016 119.887 119.914 -0.071 0.000 3.158 16 V HA 0.389 4.509 4.120 -0.000 0.000 0.311 16 V C -0.934 175.111 176.094 -0.083 0.000 1.181 16 V CA -1.134 61.126 62.300 -0.066 0.000 1.054 16 V CB 1.888 33.675 31.823 -0.061 0.000 1.085 16 V HN 0.713 nan 8.190 nan 0.000 0.446 17 D N 2.008 122.364 120.400 -0.073 0.000 2.343 17 D HA 0.322 4.962 4.640 -0.000 0.000 0.255 17 D C -0.217 176.011 176.300 -0.119 0.000 1.187 17 D CA -0.085 53.867 54.000 -0.079 0.000 0.875 17 D CB 1.125 41.894 40.800 -0.051 0.000 1.136 17 D HN 0.408 nan 8.370 nan 0.000 0.469 18 L N 5.686 126.812 121.223 -0.161 0.000 2.500 18 L HA 0.187 4.527 4.340 -0.000 0.000 0.272 18 L C -2.054 174.724 176.870 -0.154 0.000 1.149 18 L CA -1.013 53.660 54.840 -0.278 0.000 0.897 18 L CB 0.024 41.894 42.059 -0.316 0.000 1.178 18 L HN 0.202 nan 8.230 nan 0.000 0.473 19 P HA -0.021 nan 4.420 nan 0.000 0.267 19 P C -0.131 177.254 177.300 0.142 0.000 1.201 19 P CA -0.091 63.040 63.100 0.052 0.000 0.775 19 P CB 0.637 32.404 31.700 0.111 0.000 0.854 20 D N 0.894 121.347 120.400 0.089 0.000 2.158 20 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 20 D C 1.812 178.166 176.300 0.090 0.000 0.995 20 D CA 1.592 55.637 54.000 0.075 0.000 0.846 20 D CB -0.775 40.048 40.800 0.038 0.000 0.941 20 D HN 0.293 nan 8.370 nan 0.000 0.456 21 V N -1.100 118.862 119.914 0.081 0.000 2.453 21 V HA -0.271 3.849 4.120 -0.000 0.000 0.252 21 V C 1.985 178.030 176.094 -0.082 0.000 1.068 21 V CA 1.422 63.703 62.300 -0.030 0.000 1.070 21 V CB -1.340 30.408 31.823 -0.126 0.000 0.664 21 V HN -0.012 nan 8.190 nan 0.000 0.461 22 F N 1.076 120.992 119.950 -0.057 0.000 2.722 22 F HA 0.143 4.670 4.527 -0.000 0.000 0.298 22 F C 2.165 177.944 175.800 -0.036 0.000 1.175 22 F CA 1.127 59.092 58.000 -0.058 0.000 1.462 22 F CB -0.538 38.405 39.000 -0.095 0.000 1.111 22 F HN 0.287 nan 8.300 nan 0.000 0.592 23 E N -1.037 119.227 120.200 0.107 0.000 2.501 23 E HA 0.077 4.427 4.350 -0.000 0.000 0.201 23 E C 0.243 176.857 176.600 0.024 0.000 1.016 23 E CA -0.054 56.383 56.400 0.061 0.000 0.920 23 E CB 0.334 30.064 29.700 0.050 0.000 1.023 23 E HN 0.053 nan 8.360 nan 0.000 0.474 24 T N 4.008 118.562 114.554 -0.000 0.000 2.870 24 T HA 0.108 4.458 4.350 -0.000 0.000 0.300 24 T C -2.278 172.415 174.700 -0.010 0.000 0.989 24 T CA -1.209 60.881 62.100 -0.016 0.000 1.139 24 T CB 0.746 69.588 68.868 -0.044 0.000 0.920 24 T HN 0.032 nan 8.240 nan 0.000 0.537 25 P HA 0.063 nan 4.420 nan 0.000 0.262 25 P C -0.243 177.054 177.300 -0.005 0.000 1.199 25 P CA -0.233 62.866 63.100 -0.001 0.000 0.763 25 P CB 0.216 31.916 31.700 0.000 0.000 0.790 26 V N 5.406 125.319 119.914 -0.000 0.000 2.509 26 V HA -0.056 4.064 4.120 -0.000 0.000 0.297 26 V C 1.344 177.437 176.094 -0.001 0.000 1.014 26 V CA 0.766 63.065 62.300 -0.002 0.000 1.127 26 V CB -0.684 31.143 31.823 0.007 0.000 0.925 26 V HN 0.507 nan 8.190 nan 0.000 0.480 27 R N 3.745 124.242 120.500 -0.006 0.000 2.724 27 R HA 0.254 4.594 4.340 -0.000 0.000 0.284 27 R C 1.421 177.719 176.300 -0.004 0.000 1.481 27 R CA 0.405 56.502 56.100 -0.004 0.000 1.652 27 R CB 0.333 30.629 30.300 -0.007 0.000 1.175 27 R HN 0.842 nan 8.270 nan 0.000 0.613 28 S N 0.498 116.198 115.700 -0.000 0.000 2.402 28 S HA -0.256 4.214 4.470 -0.000 0.000 0.233 28 S C 1.448 176.047 174.600 -0.001 0.000 1.030 28 S CA 1.563 59.764 58.200 0.001 0.000 1.003 28 S CB -0.269 62.933 63.200 0.004 0.000 0.813 28 S HN 0.700 nan 8.310 nan 0.000 0.477 29 D N 2.130 122.529 120.400 -0.001 0.000 2.117 29 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 29 D C 2.074 178.372 176.300 -0.002 0.000 0.987 29 D CA 1.071 55.070 54.000 -0.001 0.000 0.829 29 D CB -0.552 40.248 40.800 -0.001 0.000 0.961 29 D HN 0.500 nan 8.370 nan 0.000 0.460 30 L N 0.147 121.367 121.223 -0.004 0.000 2.156 30 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 30 L C 2.820 179.686 176.870 -0.006 0.000 1.095 30 L CA 0.443 55.280 54.840 -0.005 0.000 0.770 30 L CB -0.247 41.808 42.059 -0.007 0.000 0.914 30 L HN -0.017 nan 8.230 nan 0.000 0.439 31 I N -0.029 120.537 120.570 -0.006 0.000 2.202 31 I HA -0.177 3.993 4.170 -0.000 0.000 0.242 31 I C 2.669 178.784 176.117 -0.003 0.000 1.091 31 I CA 1.403 62.699 61.300 -0.006 0.000 1.368 31 I CB -0.883 37.114 38.000 -0.006 0.000 1.058 31 I HN 0.242 nan 8.210 nan 0.000 0.410 32 G N 0.925 109.724 108.800 -0.002 0.000 2.442 32 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.219 32 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.219 32 G C 1.720 176.620 174.900 -0.001 0.000 1.141 32 G CA 0.943 46.043 45.100 -0.001 0.000 0.763 32 G HN 0.326 nan 8.290 nan 0.000 0.554 33 K N 0.489 120.888 120.400 -0.001 0.000 2.097 33 K HA 0.110 4.430 4.320 -0.000 0.000 0.205 33 K C 2.757 179.357 176.600 -0.001 0.000 1.050 33 K CA 1.157 57.444 56.287 -0.001 0.000 0.938 33 K CB -0.266 32.233 32.500 -0.002 0.000 0.718 33 K HN 0.213 nan 8.250 nan 0.000 0.442 34 A N 0.483 123.302 122.820 -0.002 0.000 1.930 34 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 34 A C 2.153 179.737 177.584 -0.000 0.000 1.175 34 A CA 1.303 53.339 52.037 -0.002 0.000 0.627 34 A CB -0.393 18.605 19.000 -0.004 0.000 0.815 34 A HN 0.164 nan 8.150 nan 0.000 0.443 35 V N -0.320 119.594 119.914 -0.000 0.000 2.453 35 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 35 V C 2.573 178.669 176.094 0.003 0.000 1.048 35 V CA 2.041 64.342 62.300 0.001 0.000 1.049 35 V CB -0.760 31.064 31.823 0.001 0.000 0.672 35 V HN 0.541 nan 8.190 nan 0.000 0.457 36 R N -0.071 120.431 120.500 0.003 0.000 2.073 36 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 36 R C 2.402 178.706 176.300 0.005 0.000 1.134 36 R CA 1.637 57.739 56.100 0.004 0.000 0.952 36 R CB -0.482 29.820 30.300 0.003 0.000 0.850 36 R HN 0.528 nan 8.270 nan 0.000 0.433 37 A N 0.644 123.467 122.820 0.004 0.000 1.877 37 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 37 A C 2.322 179.909 177.584 0.006 0.000 1.186 37 A CA 1.761 53.801 52.037 0.005 0.000 0.620 37 A CB -0.798 18.204 19.000 0.003 0.000 0.822 37 A HN 0.480 nan 8.150 nan 0.000 0.443 38 A N -0.682 122.141 122.820 0.005 0.000 1.883 38 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 38 A C 2.134 179.723 177.584 0.008 0.000 1.186 38 A CA 1.863 53.903 52.037 0.006 0.000 0.624 38 A CB -0.648 18.355 19.000 0.004 0.000 0.822 38 A HN 0.669 nan 8.150 nan 0.000 0.444 39 Q N -0.934 118.871 119.800 0.008 0.000 2.119 39 Q HA -0.003 4.337 4.340 -0.000 0.000 0.201 39 Q C 2.367 178.375 176.000 0.013 0.000 0.972 39 Q CA 1.192 57.000 55.803 0.009 0.000 0.847 39 Q CB -0.319 28.423 28.738 0.008 0.000 0.903 39 Q HN 0.695 nan 8.270 nan 0.000 0.433 40 A N 1.350 124.178 122.820 0.014 0.000 1.929 40 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 40 A C 1.674 179.271 177.584 0.020 0.000 1.176 40 A CA 1.100 53.148 52.037 0.019 0.000 0.628 40 A CB -0.285 18.725 19.000 0.017 0.000 0.816 40 A HN 0.264 nan 8.150 nan 0.000 0.444 41 N N 0.243 118.953 118.700 0.015 0.000 2.453 41 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 41 N C 1.470 176.990 175.510 0.017 0.000 1.041 41 N CA 1.393 54.453 53.050 0.015 0.000 0.900 41 N CB -0.290 38.204 38.487 0.011 0.000 0.961 41 N HN 0.805 nan 8.380 nan 0.000 0.443 42 R N -0.467 120.044 120.500 0.017 0.000 2.362 42 R HA 0.257 4.597 4.340 -0.000 0.000 0.227 42 R C -0.095 176.218 176.300 0.021 0.000 0.905 42 R CA -0.304 55.806 56.100 0.017 0.000 1.067 42 R CB 0.194 30.502 30.300 0.013 0.000 1.078 42 R HN -0.254 nan 8.270 nan 0.000 0.516 43 K N 2.466 122.882 120.400 0.028 0.000 2.322 43 K HA 0.107 4.427 4.320 -0.000 0.000 0.283 43 K C -0.401 176.233 176.600 0.056 0.000 1.042 43 K CA 0.090 56.400 56.287 0.039 0.000 0.958 43 K CB 1.038 33.568 32.500 0.051 0.000 0.984 43 K HN 0.205 nan 8.250 nan 0.000 0.473 44 Q N 1.748 121.585 119.800 0.062 0.000 2.259 44 Q HA 0.135 4.475 4.340 -0.000 0.000 0.249 44 Q C -0.602 175.490 176.000 0.152 0.000 0.914 44 Q CA -0.687 55.163 55.803 0.079 0.000 0.904 44 Q CB 0.950 29.723 28.738 0.058 0.000 1.213 44 Q HN 0.462 nan 8.270 nan 0.000 0.428 45 D N 1.858 122.329 120.400 0.119 0.000 2.424 45 D HA 0.124 4.764 4.640 -0.000 0.000 0.244 45 D C -0.691 175.727 176.300 0.197 0.000 1.134 45 D CA 0.711 54.782 54.000 0.117 0.000 0.881 45 D CB 0.316 41.141 40.800 0.041 0.000 1.191 45 D HN 0.366 nan 8.370 nan 0.000 0.445 46 Y N -1.161 119.141 120.300 0.003 0.000 2.677 46 Y HA 0.751 5.301 4.550 -0.000 0.000 0.334 46 Y C -0.232 175.669 175.900 0.002 0.000 1.154 46 Y CA -1.204 56.898 58.100 0.003 0.000 1.070 46 Y CB 1.542 40.005 38.460 0.004 0.000 1.294 46 Y HN 0.508 nan 8.280 nan 0.000 0.475 47 G N 0.525 109.368 108.800 0.071 0.000 2.368 47 G HA2 0.428 4.388 3.960 -0.000 0.000 0.301 47 G HA3 0.428 4.388 3.960 -0.000 0.000 0.301 47 G C -1.314 173.609 174.900 0.038 0.000 1.640 47 G CA -0.576 44.495 45.100 -0.047 0.000 0.941 47 G HN 1.215 nan 8.290 nan 0.000 0.695 48 S N 0.877 116.595 115.700 0.029 0.000 2.589 48 S HA 0.428 4.898 4.470 -0.000 0.000 0.265 48 S C 0.302 174.910 174.600 0.013 0.000 1.342 48 S CA -0.224 57.996 58.200 0.033 0.000 1.005 48 S CB 1.405 64.621 63.200 0.026 0.000 0.909 48 S HN 0.785 nan 8.310 nan 0.000 0.555 49 D N 0.867 121.282 120.400 0.025 0.000 2.531 49 D HA -0.030 4.610 4.640 -0.000 0.000 0.239 49 D C 1.181 177.481 176.300 -0.001 0.000 1.144 49 D CA 0.163 54.182 54.000 0.031 0.000 0.869 49 D CB 0.542 41.375 40.800 0.055 0.000 1.160 49 D HN 0.576 nan 8.370 nan 0.000 0.484 50 E N 3.134 123.315 120.200 -0.031 0.000 2.130 50 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 50 E C 1.067 177.499 176.600 -0.280 0.000 0.998 50 E CA 1.297 57.596 56.400 -0.168 0.000 0.806 50 E CB -0.134 29.427 29.700 -0.232 0.000 0.738 50 E HN 0.688 nan 8.360 nan 0.000 0.459 51 Y N -0.150 120.145 120.300 -0.008 0.000 2.458 51 Y HA 0.311 4.861 4.550 -0.000 0.000 0.256 51 Y C 0.767 176.661 175.900 -0.009 0.000 1.159 51 Y CA -0.302 57.792 58.100 -0.009 0.000 1.261 51 Y CB 0.511 38.966 38.460 -0.008 0.000 1.119 51 Y HN -0.148 nan 8.280 nan 0.000 0.524 52 A N 0.513 123.391 122.820 0.097 0.000 2.545 52 A HA 0.374 4.694 4.320 -0.000 0.000 0.253 52 A C 1.590 179.200 177.584 0.043 0.000 1.074 52 A CA 1.059 53.133 52.037 0.062 0.000 0.760 52 A CB -0.857 18.165 19.000 0.036 0.000 1.005 52 A HN 0.883 nan 8.150 nan 0.000 0.506 53 G N 1.342 110.169 108.800 0.044 0.000 2.225 53 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 53 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 53 G C 0.663 175.586 174.900 0.037 0.000 0.988 53 G CA 0.523 45.640 45.100 0.028 0.000 0.625 53 G HN 0.833 nan 8.290 nan 0.000 0.527 54 L N 0.035 121.304 121.223 0.075 0.000 2.585 54 L HA 0.284 4.624 4.340 -0.000 0.000 0.226 54 L C 1.751 178.674 176.870 0.087 0.000 1.113 54 L CA -0.122 54.776 54.840 0.098 0.000 0.876 54 L CB 0.131 42.296 42.059 0.177 0.000 1.072 54 L HN 0.102 nan 8.230 nan 0.000 0.468 55 R N 0.633 121.170 120.500 0.062 0.000 4.576 55 R HA 0.137 4.477 4.340 -0.000 0.000 0.185 55 R C -0.139 176.161 176.300 -0.001 0.000 1.837 55 R CA 0.097 56.205 56.100 0.013 0.000 1.520 55 R CB -0.226 30.074 30.300 -0.001 0.000 1.403 55 R HN -0.052 nan 8.270 nan 0.000 0.831 56 T N -0.215 114.339 114.554 -0.001 0.000 2.957 56 T HA 0.266 4.616 4.350 -0.000 0.000 0.336 56 T C -2.338 172.351 174.700 -0.017 0.000 1.462 56 T CA -1.250 60.844 62.100 -0.011 0.000 1.073 56 T CB 1.711 70.573 68.868 -0.009 0.000 1.319 56 T HN 0.143 nan 8.240 nan 0.000 0.485 57 P HA 0.361 nan 4.420 nan 0.000 0.262 57 P C 0.398 177.667 177.300 -0.052 0.000 1.304 57 P CA -0.167 62.913 63.100 -0.034 0.000 0.859 57 P CB -0.272 31.408 31.700 -0.032 0.000 1.310 58 A N 0.902 123.690 122.820 -0.055 0.000 2.616 58 A HA -0.041 4.279 4.320 -0.000 0.000 0.234 58 A C 0.299 177.815 177.584 -0.113 0.000 1.024 58 A CA 0.815 52.801 52.037 -0.084 0.000 0.758 58 A CB -0.234 18.728 19.000 -0.064 0.000 0.939 58 A HN 0.306 nan 8.150 nan 0.000 0.510 59 E N 0.394 120.482 120.200 -0.188 0.000 2.416 59 E HA 0.489 4.838 4.350 -0.000 0.000 0.273 59 E C -0.899 175.501 176.600 -0.333 0.000 0.935 59 E CA -0.728 55.543 56.400 -0.216 0.000 0.784 59 E CB 2.075 31.650 29.700 -0.209 0.000 1.301 59 E HN 0.609 nan 8.360 nan 0.000 0.454 60 S N 0.459 116.005 115.700 -0.256 0.000 2.554 60 S HA 0.270 4.740 4.470 -0.000 0.000 0.278 60 S C 0.177 174.609 174.600 -0.281 0.000 1.242 60 S CA -0.430 57.626 58.200 -0.239 0.000 1.051 60 S CB 0.246 63.387 63.200 -0.098 0.000 0.986 60 S HN 0.501 nan 8.310 nan 0.000 0.502 61 F N 3.614 123.533 119.950 -0.051 0.000 2.558 61 F HA 0.237 4.764 4.527 -0.000 0.000 0.298 61 F C 1.920 177.641 175.800 -0.131 0.000 1.119 61 F CA 0.743 58.705 58.000 -0.064 0.000 1.451 61 F CB -0.339 38.642 39.000 -0.031 0.000 1.091 61 F HN 0.967 nan 8.300 nan 0.000 0.563 62 G N 0.058 108.794 108.800 -0.106 0.000 2.542 62 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.235 62 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.235 62 G C -0.167 174.547 174.900 -0.310 0.000 1.286 62 G CA -0.460 44.353 45.100 -0.478 0.000 0.904 62 G HN 0.200 nan 8.290 nan 0.000 0.577 63 S N 0.249 115.839 115.700 -0.183 0.000 2.614 63 S HA 0.574 5.044 4.470 -0.000 0.000 0.265 63 S C 1.406 176.042 174.600 0.059 0.000 1.303 63 S CA 1.343 59.607 58.200 0.106 0.000 1.000 63 S CB 1.141 64.422 63.200 0.136 0.000 0.935 63 S HN 2.611 nan 8.310 nan 0.000 0.551 64 G N 1.261 110.102 108.800 0.068 0.000 2.316 64 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.203 64 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.203 64 G C 0.480 175.384 174.900 0.007 0.000 0.999 64 G CA 0.020 45.136 45.100 0.028 0.000 0.649 64 G HN 0.724 nan 8.290 nan 0.000 0.489 65 R N 0.471 120.979 120.500 0.013 0.000 2.543 65 R HA 0.533 4.873 4.340 -0.000 0.000 0.323 65 R C 1.435 177.738 176.300 0.005 0.000 1.002 65 R CA 0.641 56.729 56.100 -0.021 0.000 1.106 65 R CB 0.361 30.606 30.300 -0.093 0.000 1.280 65 R HN 1.481 nan 8.270 nan 0.000 0.549 66 G N 1.168 109.987 108.800 0.033 0.000 2.179 66 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.257 66 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.257 66 G C -0.363 174.563 174.900 0.044 0.000 1.010 66 G CA 0.423 45.542 45.100 0.032 0.000 0.736 66 G HN 0.498 nan 8.290 nan 0.000 0.513 67 Q N -0.794 119.052 119.800 0.077 0.000 2.387 67 Q HA 0.741 5.081 4.340 -0.000 0.000 0.273 67 Q C 0.356 176.436 176.000 0.135 0.000 1.089 67 Q CA -0.341 55.519 55.803 0.096 0.000 0.824 67 Q CB 1.954 30.763 28.738 0.118 0.000 1.367 67 Q HN 0.759 nan 8.270 nan 0.000 0.443 68 A N 0.771 123.651 122.820 0.100 0.000 2.407 68 A HA 0.116 4.436 4.320 -0.000 0.000 0.248 68 A C -0.701 177.001 177.584 0.197 0.000 1.082 68 A CA -0.085 52.000 52.037 0.080 0.000 0.785 68 A CB -0.078 18.941 19.000 0.032 0.000 1.020 68 A HN 0.812 nan 8.150 nan 0.000 0.489 69 H N 0.974 120.067 119.070 0.037 0.000 3.392 69 H HA 0.287 4.843 4.556 -0.000 0.000 0.253 69 H C -0.714 174.622 175.328 0.013 0.000 1.682 69 H CA -0.444 55.623 56.048 0.032 0.000 1.535 69 H CB -0.418 29.357 29.762 0.022 0.000 1.823 69 H HN 0.274 nan 8.280 nan 0.000 0.576 70 V N 3.845 123.833 119.914 0.123 0.000 2.495 70 V HA 0.201 4.321 4.120 -0.000 0.000 0.298 70 V C -2.076 174.019 176.094 0.002 0.000 1.031 70 V CA -2.395 59.938 62.300 0.054 0.000 0.871 70 V CB 1.939 33.791 31.823 0.048 0.000 0.988 70 V HN 0.440 nan 8.190 nan 0.000 0.432 71 P HA 0.248 nan 4.420 nan 0.000 0.265 71 P C -0.714 176.536 177.300 -0.083 0.000 1.193 71 P CA 0.126 63.174 63.100 -0.086 0.000 0.765 71 P CB 0.434 32.096 31.700 -0.062 0.000 0.823 72 K N 2.108 122.417 120.400 -0.151 0.000 2.477 72 K HA 0.703 5.023 4.320 -0.000 0.000 0.255 72 K C -1.414 175.118 176.600 -0.112 0.000 0.952 72 K CA -0.931 55.301 56.287 -0.093 0.000 0.826 72 K CB 2.145 34.630 32.500 -0.026 0.000 1.331 72 K HN 0.213 nan 8.250 nan 0.000 0.437 73 L N 2.017 123.218 121.223 -0.038 0.000 2.470 73 L HA 0.316 4.656 4.340 -0.000 0.000 0.268 73 L C -1.323 175.558 176.870 0.019 0.000 0.964 73 L CA 0.033 54.858 54.840 -0.023 0.000 0.839 73 L CB 1.585 43.628 42.059 -0.027 0.000 1.276 73 L HN 0.658 nan 8.230 nan 0.000 0.403 74 D N 4.111 124.537 120.400 0.043 0.000 2.723 74 D HA -0.177 4.463 4.640 -0.000 0.000 0.236 74 D C 1.070 177.413 176.300 0.070 0.000 1.138 74 D CA 1.648 55.681 54.000 0.056 0.000 0.676 74 D CB -1.191 39.629 40.800 0.033 0.000 1.069 74 D HN 1.216 nan 8.370 nan 0.000 0.430 75 G N -0.303 108.566 108.800 0.115 0.000 2.187 75 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.261 75 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.261 75 G C 0.334 175.284 174.900 0.084 0.000 1.000 75 G CA 0.744 45.920 45.100 0.126 0.000 0.718 75 G HN 0.616 nan 8.290 nan 0.000 0.519 76 R N 0.101 120.636 120.500 0.059 0.000 2.480 76 R HA 0.682 5.022 4.340 -0.000 0.000 0.306 76 R C 0.569 176.885 176.300 0.027 0.000 0.958 76 R CA 0.122 56.245 56.100 0.038 0.000 0.861 76 R CB 1.050 31.366 30.300 0.026 0.000 1.171 76 R HN 0.587 nan 8.270 nan 0.000 0.445 77 A N 3.706 126.542 122.820 0.027 0.000 2.462 77 A HA 0.433 4.753 4.320 -0.000 0.000 0.243 77 A C -0.173 177.413 177.584 0.004 0.000 1.076 77 A CA 0.219 52.265 52.037 0.015 0.000 0.773 77 A CB 0.421 19.434 19.000 0.021 0.000 1.010 77 A HN 0.832 nan 8.150 nan 0.000 0.493 78 R N -0.537 119.960 120.500 -0.006 0.000 2.781 78 R HA 0.597 4.937 4.340 -0.000 0.000 0.268 78 R C 0.898 177.191 176.300 -0.011 0.000 1.047 78 R CA -0.208 55.888 56.100 -0.007 0.000 0.925 78 R CB 1.033 31.327 30.300 -0.010 0.000 1.246 78 R HN 0.978 nan 8.270 nan 0.000 0.456 79 R N -0.636 119.859 120.500 -0.007 0.000 1.200 79 R HA -0.226 4.114 4.340 -0.000 0.000 0.019 79 R C -0.047 176.245 176.300 -0.013 0.000 0.961 79 R CA 1.987 58.082 56.100 -0.007 0.000 1.980 79 R CB -1.950 28.344 30.300 -0.010 0.000 0.141 79 R HN 0.427 nan 8.270 nan 0.000 0.730 80 V N -0.180 119.725 119.914 -0.015 0.000 2.928 80 V HA 0.059 4.179 4.120 -0.000 0.000 0.307 80 V C -1.505 174.577 176.094 -0.020 0.000 1.105 80 V CA 0.005 62.294 62.300 -0.019 0.000 1.223 80 V CB 0.562 32.378 31.823 -0.012 0.000 0.930 80 V HN 0.327 nan 8.190 nan 0.000 0.499 81 P HA -0.178 nan 4.420 nan 0.000 0.217 81 P C 1.609 178.898 177.300 -0.018 0.000 1.148 81 P CA 1.753 64.833 63.100 -0.033 0.000 0.828 81 P CB -0.046 31.622 31.700 -0.053 0.000 0.783 82 Q N -0.785 119.009 119.800 -0.011 0.000 2.444 82 Q HA 0.098 4.438 4.340 -0.000 0.000 0.206 82 Q C 0.410 176.410 176.000 0.000 0.000 0.948 82 Q CA 0.370 56.171 55.803 -0.004 0.000 0.946 82 Q CB -0.298 28.439 28.738 -0.001 0.000 1.027 82 Q HN 0.041 nan 8.270 nan 0.000 0.513 83 A N 1.106 123.925 122.820 -0.001 0.000 2.306 83 A HA 0.516 4.836 4.320 -0.000 0.000 0.314 83 A C -0.166 177.420 177.584 0.003 0.000 1.164 83 A CA -0.639 51.400 52.037 0.003 0.000 0.822 83 A CB 1.203 20.205 19.000 0.003 0.000 1.130 83 A HN 0.117 nan 8.150 nan 0.000 0.496 84 V N 3.911 123.828 119.914 0.006 0.000 2.673 84 V HA 0.130 4.250 4.120 -0.000 0.000 0.303 84 V C 0.603 176.701 176.094 0.006 0.000 1.046 84 V CA 0.407 62.710 62.300 0.006 0.000 1.126 84 V CB 0.462 32.290 31.823 0.008 0.000 0.934 84 V HN 1.030 nan 8.190 nan 0.000 0.487 85 K N 1.122 121.525 120.400 0.006 0.000 3.512 85 K HA -0.142 4.178 4.320 -0.000 0.000 0.309 85 K C 0.518 177.121 176.600 0.005 0.000 1.350 85 K CA 1.124 57.415 56.287 0.007 0.000 0.960 85 K CB -1.903 30.601 32.500 0.007 0.000 1.290 85 K HN 1.027 nan 8.250 nan 0.000 0.454 86 G N 1.101 109.901 108.800 0.001 0.000 2.528 86 G HA2 0.444 4.404 3.960 -0.000 0.000 0.289 86 G HA3 0.444 4.404 3.960 -0.000 0.000 0.289 86 G C 0.154 175.049 174.900 -0.007 0.000 1.192 86 G CA -0.376 44.722 45.100 -0.004 0.000 0.921 86 G HN 0.318 nan 8.290 nan 0.000 0.512 87 R N -0.915 119.577 120.500 -0.015 0.000 2.734 87 R HA 0.333 4.673 4.340 -0.000 0.000 0.266 87 R C 0.035 176.313 176.300 -0.037 0.000 1.044 87 R CA -0.213 55.872 56.100 -0.024 0.000 1.128 87 R CB 0.411 30.688 30.300 -0.038 0.000 1.010 87 R HN 0.257 nan 8.270 nan 0.000 0.461 88 S N 1.014 116.691 115.700 -0.037 0.000 2.448 88 S HA 0.275 4.745 4.470 -0.000 0.000 0.279 88 S C 1.275 175.823 174.600 -0.086 0.000 1.195 88 S CA 0.007 58.183 58.200 -0.039 0.000 1.051 88 S CB 0.939 64.129 63.200 -0.016 0.000 0.948 88 S HN 0.712 nan 8.310 nan 0.000 0.493 89 A N 4.919 127.665 122.820 -0.123 0.000 1.859 89 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 89 A C 0.838 178.134 177.584 -0.479 0.000 1.198 89 A CA 1.433 53.296 52.037 -0.291 0.000 0.629 89 A CB -0.416 18.413 19.000 -0.285 0.000 0.830 89 A HN 0.908 nan 8.150 nan 0.000 0.446 90 H N -0.702 118.357 119.070 -0.019 0.000 2.448 90 H HA 0.331 4.886 4.556 -0.000 0.000 0.237 90 H C -2.560 172.753 175.328 -0.025 0.000 1.391 90 H CA -1.666 54.367 56.048 -0.025 0.000 1.477 90 H CB 0.234 29.984 29.762 -0.021 0.000 1.520 90 H HN 0.485 nan 8.280 nan 0.000 0.502 91 P HA 0.320 nan 4.420 nan 0.000 0.279 91 P C -2.740 174.551 177.300 -0.015 0.000 1.276 91 P CA -1.700 61.410 63.100 0.016 0.000 0.801 91 P CB 0.745 32.441 31.700 -0.007 0.000 1.127 92 P HA 0.247 nan 4.420 nan 0.000 0.269 92 P C -0.654 176.523 177.300 -0.204 0.000 1.209 92 P CA 0.258 63.248 63.100 -0.184 0.000 0.776 92 P CB 0.334 31.903 31.700 -0.218 0.000 0.876 93 K N 0.994 121.238 120.400 -0.260 0.000 2.443 93 K HA 0.292 4.612 4.320 -0.000 0.000 0.252 93 K C 0.872 177.357 176.600 -0.192 0.000 0.933 93 K CA -0.554 55.626 56.287 -0.179 0.000 0.792 93 K CB 1.421 33.854 32.500 -0.110 0.000 1.185 93 K HN 0.193 nan 8.250 nan 0.000 0.425 94 T N 1.685 116.162 114.554 -0.128 0.000 2.720 94 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 94 T C 1.006 175.665 174.700 -0.068 0.000 1.037 94 T CA 1.776 63.825 62.100 -0.084 0.000 1.144 94 T CB -0.066 68.778 68.868 -0.040 0.000 0.864 94 T HN 0.573 nan 8.240 nan 0.000 0.444 95 E N 1.116 121.279 120.200 -0.063 0.000 2.265 95 E HA -0.004 4.346 4.350 -0.000 0.000 0.196 95 E C 1.000 177.570 176.600 -0.050 0.000 0.996 95 E CA 0.521 56.892 56.400 -0.047 0.000 0.832 95 E CB -0.141 29.534 29.700 -0.043 0.000 0.756 95 E HN 0.422 nan 8.360 nan 0.000 0.491 96 K N 2.004 122.361 120.400 -0.072 0.000 2.451 96 K HA -0.068 4.252 4.320 -0.000 0.000 0.280 96 K C -0.452 176.121 176.600 -0.045 0.000 1.020 96 K CA -0.096 56.151 56.287 -0.066 0.000 1.008 96 K CB 0.413 32.854 32.500 -0.099 0.000 0.917 96 K HN -0.131 nan 8.250 nan 0.000 0.478 97 D N 4.343 124.725 120.400 -0.030 0.000 2.352 97 D HA 0.056 4.696 4.640 -0.000 0.000 0.245 97 D C 0.112 176.406 176.300 -0.009 0.000 1.224 97 D CA 0.067 54.058 54.000 -0.016 0.000 0.879 97 D CB 0.543 41.336 40.800 -0.012 0.000 1.057 97 D HN 0.498 nan 8.370 nan 0.000 0.491 98 R N 1.574 122.075 120.500 0.001 0.000 2.359 98 R HA 0.091 4.431 4.340 -0.000 0.000 0.231 98 R C 0.917 177.229 176.300 0.019 0.000 0.913 98 R CA -0.257 55.852 56.100 0.016 0.000 1.075 98 R CB 0.316 30.639 30.300 0.039 0.000 1.087 98 R HN 0.356 nan 8.270 nan 0.000 0.515 99 S N -0.100 115.607 115.700 0.011 0.000 2.707 99 S HA 0.557 5.027 4.470 -0.000 0.000 0.276 99 S C -0.100 174.505 174.600 0.007 0.000 1.179 99 S CA -0.733 57.473 58.200 0.011 0.000 0.992 99 S CB 1.210 64.415 63.200 0.009 0.000 1.030 99 S HN 0.062 nan 8.310 nan 0.000 0.554 100 L N 1.076 122.303 121.223 0.007 0.000 2.422 100 L HA 0.552 4.892 4.340 -0.000 0.000 0.264 100 L C -1.093 175.778 176.870 0.003 0.000 0.984 100 L CA -0.963 53.880 54.840 0.004 0.000 0.819 100 L CB 2.199 44.261 42.059 0.005 0.000 1.330 100 L HN 0.628 nan 8.230 nan 0.000 0.410 101 D N 1.971 122.372 120.400 0.002 0.000 2.332 101 D HA 0.748 5.388 4.640 -0.000 0.000 0.252 101 D C -1.005 175.296 176.300 0.001 0.000 1.050 101 D CA -0.175 53.825 54.000 0.001 0.000 0.970 101 D CB 2.391 43.191 40.800 0.000 0.000 1.141 101 D HN 0.098 nan 8.370 nan 0.000 0.485 102 L N 1.576 122.799 121.223 0.000 0.000 2.641 102 L HA 0.251 4.591 4.340 -0.000 0.000 0.261 102 L C -1.442 175.427 176.870 -0.001 0.000 0.926 102 L CA -0.599 54.241 54.840 -0.001 0.000 0.917 102 L CB 1.558 43.617 42.059 -0.000 0.000 1.361 102 L HN 0.130 nan 8.230 nan 0.000 0.417 103 N N 3.115 121.815 118.700 -0.001 0.000 2.412 103 N HA 0.031 4.771 4.740 -0.000 0.000 0.254 103 N C 0.574 176.083 175.510 -0.002 0.000 1.232 103 N CA 0.052 53.102 53.050 -0.002 0.000 0.880 103 N CB 0.739 39.224 38.487 -0.002 0.000 1.076 103 N HN 0.602 nan 8.380 nan 0.000 0.458 104 D N 2.188 122.588 120.400 -0.001 0.000 2.123 104 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 104 D C 1.240 177.538 176.300 -0.003 0.000 0.992 104 D CA 1.435 55.434 54.000 -0.002 0.000 0.833 104 D CB 0.246 41.046 40.800 -0.001 0.000 0.954 104 D HN 0.517 nan 8.370 nan 0.000 0.455 105 K N 0.600 120.999 120.400 -0.003 0.000 2.057 105 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 105 K C 2.147 178.744 176.600 -0.006 0.000 1.049 105 K CA 0.895 57.179 56.287 -0.004 0.000 0.931 105 K CB -0.055 32.443 32.500 -0.003 0.000 0.714 105 K HN 0.132 nan 8.250 nan 0.000 0.440 106 E N 0.598 120.795 120.200 -0.005 0.000 2.072 106 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 106 E C 2.170 178.766 176.600 -0.007 0.000 0.985 106 E CA 0.945 57.342 56.400 -0.006 0.000 0.801 106 E CB 0.140 29.837 29.700 -0.004 0.000 0.750 106 E HN 0.135 nan 8.360 nan 0.000 0.452 107 R N 0.270 120.766 120.500 -0.006 0.000 2.075 107 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 107 R C 2.263 178.558 176.300 -0.010 0.000 1.126 107 R CA 1.634 57.730 56.100 -0.007 0.000 0.963 107 R CB 0.007 30.304 30.300 -0.004 0.000 0.858 107 R HN 0.230 nan 8.270 nan 0.000 0.435 108 Q N 0.244 120.038 119.800 -0.009 0.000 2.050 108 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 108 Q C 2.110 178.099 176.000 -0.019 0.000 0.980 108 Q CA 1.431 57.226 55.803 -0.012 0.000 0.840 108 Q CB -0.195 28.538 28.738 -0.009 0.000 0.898 108 Q HN 0.221 nan 8.270 nan 0.000 0.424 109 L N 0.609 121.822 121.223 -0.017 0.000 2.127 109 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 109 L C 1.994 178.850 176.870 -0.025 0.000 1.089 109 L CA 2.089 56.917 54.840 -0.020 0.000 0.757 109 L CB -0.692 41.358 42.059 -0.015 0.000 0.899 109 L HN 0.133 nan 8.230 nan 0.000 0.434 110 A N -1.612 121.196 122.820 -0.021 0.000 1.970 110 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 110 A C 2.207 179.773 177.584 -0.030 0.000 1.170 110 A CA 1.350 53.374 52.037 -0.022 0.000 0.645 110 A CB -0.742 18.250 19.000 -0.014 0.000 0.816 110 A HN 0.283 nan 8.150 nan 0.000 0.447 111 V N 0.159 120.055 119.914 -0.030 0.000 2.307 111 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 111 V C 2.618 178.672 176.094 -0.066 0.000 1.045 111 V CA 2.199 64.476 62.300 -0.037 0.000 1.024 111 V CB -0.790 31.017 31.823 -0.027 0.000 0.651 111 V HN 0.532 nan 8.190 nan 0.000 0.449 112 R N -0.086 120.372 120.500 -0.070 0.000 2.081 112 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 112 R C 2.659 178.886 176.300 -0.121 0.000 1.131 112 R CA 1.675 57.712 56.100 -0.106 0.000 0.960 112 R CB -0.641 29.614 30.300 -0.075 0.000 0.856 112 R HN 0.453 nan 8.270 nan 0.000 0.436 113 S N 0.259 115.913 115.700 -0.076 0.000 2.382 113 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 113 S C 2.003 176.564 174.600 -0.066 0.000 1.027 113 S CA 1.166 59.329 58.200 -0.062 0.000 0.991 113 S CB -0.092 63.087 63.200 -0.035 0.000 0.823 113 S HN 0.452 nan 8.310 nan 0.000 0.469 114 A N 1.026 123.809 122.820 -0.062 0.000 1.968 114 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 114 A C 2.045 179.586 177.584 -0.072 0.000 1.169 114 A CA 1.117 53.126 52.037 -0.047 0.000 0.638 114 A CB -0.687 18.294 19.000 -0.032 0.000 0.812 114 A HN 0.510 nan 8.150 nan 0.000 0.446 115 L N -0.143 120.995 121.223 -0.142 0.000 2.046 115 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 115 L C 2.774 179.392 176.870 -0.420 0.000 1.077 115 L CA 2.042 56.713 54.840 -0.282 0.000 0.747 115 L CB -1.081 40.732 42.059 -0.409 0.000 0.896 115 L HN 0.377 nan 8.230 nan 0.000 0.432 116 A N -0.884 121.748 122.820 -0.314 0.000 1.933 116 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 116 A C 2.343 179.924 177.584 -0.005 0.000 1.175 116 A CA 1.504 53.445 52.037 -0.159 0.000 0.628 116 A CB -0.950 17.998 19.000 -0.087 0.000 0.814 116 A HN 0.468 nan 8.150 nan 0.000 0.444 117 A N -0.828 121.983 122.820 -0.015 0.000 2.178 117 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 117 A C 2.070 179.688 177.584 0.057 0.000 1.157 117 A CA 1.909 53.961 52.037 0.026 0.000 0.689 117 A CB -0.972 18.036 19.000 0.014 0.000 0.787 117 A HN 0.452 nan 8.150 nan 0.000 0.465 118 T N 0.053 114.658 114.554 0.085 0.000 2.857 118 T HA 0.109 4.459 4.350 -0.000 0.000 0.266 118 T C 1.683 176.478 174.700 0.158 0.000 1.048 118 T CA 1.079 63.263 62.100 0.140 0.000 1.139 118 T CB -0.182 68.857 68.868 0.284 0.000 0.874 118 T HN 0.537 nan 8.240 nan 0.000 0.455 119 A N 1.425 124.381 122.820 0.227 0.000 2.346 119 A HA 0.184 4.504 4.320 -0.000 0.000 0.242 119 A C 0.413 178.053 177.584 0.094 0.000 1.323 119 A CA -0.124 52.006 52.037 0.154 0.000 0.940 119 A CB -0.197 18.929 19.000 0.210 0.000 0.943 119 A HN 0.247 nan 8.150 nan 0.000 0.501 120 D N -0.045 120.406 120.400 0.084 0.000 2.389 120 D HA 0.494 5.134 4.640 -0.000 0.000 0.256 120 D C 1.060 177.421 176.300 0.101 0.000 1.239 120 D CA 0.349 54.397 54.000 0.079 0.000 0.925 120 D CB 1.241 42.083 40.800 0.070 0.000 1.145 120 D HN 0.089 nan 8.370 nan 0.000 0.542 121 A N 3.494 126.391 122.820 0.127 0.000 1.986 121 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 121 A C 1.655 179.381 177.584 0.237 0.000 1.171 121 A CA 1.468 53.644 52.037 0.231 0.000 0.640 121 A CB -0.027 19.106 19.000 0.220 0.000 0.811 121 A HN 0.512 nan 8.150 nan 0.000 0.451 122 D N -0.347 120.135 120.400 0.137 0.000 2.123 122 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 122 D C 1.996 178.364 176.300 0.113 0.000 0.976 122 D CA 0.803 54.867 54.000 0.107 0.000 0.831 122 D CB -0.269 40.569 40.800 0.065 0.000 0.974 122 D HN 0.450 nan 8.370 nan 0.000 0.469 123 L N 0.537 121.820 121.223 0.101 0.000 2.017 123 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 123 L C 2.556 179.496 176.870 0.118 0.000 1.073 123 L CA 0.704 55.596 54.840 0.088 0.000 0.745 123 L CB -0.260 41.840 42.059 0.069 0.000 0.894 123 L HN -0.069 nan 8.230 nan 0.000 0.432 124 V N 0.015 120.013 119.914 0.140 0.000 2.324 124 V HA -0.350 3.770 4.120 -0.000 0.000 0.250 124 V C 2.657 178.928 176.094 0.295 0.000 1.060 124 V CA 1.972 64.368 62.300 0.160 0.000 1.042 124 V CB -0.957 30.858 31.823 -0.014 0.000 0.650 124 V HN 0.532 nan 8.190 nan 0.000 0.450 125 A N -0.554 122.486 122.820 0.366 0.000 1.929 125 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 125 A C 1.981 179.661 177.584 0.160 0.000 1.176 125 A CA 1.627 53.863 52.037 0.332 0.000 0.628 125 A CB -0.493 18.620 19.000 0.190 0.000 0.816 125 A HN 0.520 nan 8.150 nan 0.000 0.444 126 D N -0.509 119.962 120.400 0.118 0.000 2.144 126 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 126 D C 1.984 178.309 176.300 0.043 0.000 0.984 126 D CA 0.965 55.003 54.000 0.064 0.000 0.834 126 D CB -0.319 40.513 40.800 0.054 0.000 0.955 126 D HN 0.448 nan 8.370 nan 0.000 0.465 127 R N -0.355 120.180 120.500 0.057 0.000 2.293 127 R HA -0.073 4.267 4.340 -0.000 0.000 0.219 127 R C 1.079 177.327 176.300 -0.088 0.000 1.091 127 R CA 1.176 57.279 56.100 0.004 0.000 1.004 127 R CB 0.090 30.421 30.300 0.051 0.000 0.865 127 R HN 0.304 nan 8.270 nan 0.000 0.469 128 G N -1.047 107.727 108.800 -0.044 0.000 2.231 128 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.206 128 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.206 128 G C -0.427 174.431 174.900 -0.069 0.000 0.996 128 G CA -0.022 45.029 45.100 -0.083 0.000 0.645 128 G HN 0.514 nan 8.290 nan 0.000 0.498 129 H N 1.474 120.595 119.070 0.085 0.000 2.928 129 H HA 0.438 4.994 4.556 -0.000 0.000 0.338 129 H C -0.032 175.456 175.328 0.267 0.000 1.047 129 H CA 0.510 56.621 56.048 0.104 0.000 1.435 129 H CB 0.712 30.463 29.762 -0.019 0.000 1.428 129 H HN 0.049 nan 8.280 nan 0.000 0.590 130 E N 4.398 124.808 120.200 0.350 0.000 2.092 130 E HA 0.209 4.559 4.350 -0.000 0.000 0.271 130 E C -0.944 175.891 176.600 0.393 0.000 0.919 130 E CA -0.383 56.194 56.400 0.296 0.000 0.760 130 E CB 0.668 30.446 29.700 0.129 0.000 1.106 130 E HN 0.510 nan 8.360 nan 0.000 0.408 131 F N -0.930 119.033 119.950 0.022 0.000 2.686 131 F HA 0.484 5.011 4.527 -0.000 0.000 0.311 131 F C -0.254 175.550 175.800 0.006 0.000 1.128 131 F CA -1.074 56.929 58.000 0.006 0.000 0.946 131 F CB 1.322 40.314 39.000 -0.014 0.000 1.336 131 F HN -0.038 nan 8.300 nan 0.000 0.457 132 D N 0.241 120.632 120.400 -0.015 0.000 2.501 132 D HA 0.197 4.837 4.640 -0.000 0.000 0.226 132 D C 0.089 176.352 176.300 -0.062 0.000 1.198 132 D CA -0.203 53.730 54.000 -0.112 0.000 0.830 132 D CB 0.450 41.230 40.800 -0.033 0.000 1.014 132 D HN 0.401 nan 8.370 nan 0.000 0.496 133 R N 0.220 120.742 120.500 0.036 0.000 2.549 133 R HA 0.258 4.598 4.340 -0.000 0.000 0.259 133 R C 0.073 176.424 176.300 0.085 0.000 1.095 133 R CA -0.256 55.922 56.100 0.130 0.000 1.148 133 R CB 0.901 31.369 30.300 0.281 0.000 1.181 133 R HN -0.103 nan 8.270 nan 0.000 0.571 134 D N -0.164 120.299 120.400 0.105 0.000 2.766 134 D HA 0.027 4.667 4.640 -0.000 0.000 0.284 134 D C -0.443 175.928 176.300 0.117 0.000 1.050 134 D CA 0.595 54.646 54.000 0.085 0.000 0.945 134 D CB 0.492 41.321 40.800 0.049 0.000 1.272 134 D HN 0.507 nan 8.370 nan 0.000 0.482 135 E N 0.780 121.044 120.200 0.107 0.000 2.319 135 E HA 0.519 4.869 4.350 -0.000 0.000 0.268 135 E C -0.624 176.022 176.600 0.076 0.000 1.050 135 E CA -0.446 56.004 56.400 0.083 0.000 0.878 135 E CB 2.886 32.634 29.700 0.080 0.000 1.066 135 E HN -0.225 nan 8.360 nan 0.000 0.406 136 V N 2.383 122.319 119.914 0.037 0.000 3.108 136 V HA 0.296 4.416 4.120 -0.000 0.000 0.287 136 V C -2.491 173.591 176.094 -0.021 0.000 1.436 136 V CA -1.760 60.537 62.300 -0.005 0.000 1.001 136 V CB 2.577 34.387 31.823 -0.022 0.000 1.141 136 V HN 0.643 nan 8.190 nan 0.000 0.443 137 P HA 0.166 nan 4.420 nan 0.000 0.272 137 P C -0.541 176.746 177.300 -0.021 0.000 1.240 137 P CA 0.067 63.172 63.100 0.009 0.000 0.791 137 P CB 0.775 32.580 31.700 0.175 0.000 0.978 138 V N 2.132 122.022 119.914 -0.039 0.000 2.370 138 V HA 0.045 4.165 4.120 -0.000 0.000 0.257 138 V C 0.693 176.783 176.094 -0.006 0.000 1.064 138 V CA -0.278 61.979 62.300 -0.071 0.000 0.975 138 V CB 0.493 32.212 31.823 -0.174 0.000 1.067 138 V HN 0.222 nan 8.190 nan 0.000 0.485 139 V N 6.521 126.467 119.914 0.054 0.000 2.498 139 V HA 0.442 4.562 4.120 -0.000 0.000 0.279 139 V C 0.204 176.369 176.094 0.119 0.000 1.048 139 V CA -0.075 62.271 62.300 0.076 0.000 0.967 139 V CB 1.606 33.445 31.823 0.027 0.000 0.988 139 V HN 0.595 nan 8.190 nan 0.000 0.473 140 V N 3.317 123.267 119.914 0.060 0.000 3.102 140 V HA 0.532 4.652 4.120 -0.000 0.000 0.312 140 V C 0.149 176.289 176.094 0.077 0.000 1.135 140 V CA -0.689 61.648 62.300 0.062 0.000 1.022 140 V CB 2.707 34.485 31.823 -0.074 0.000 1.056 140 V HN 0.963 nan 8.190 nan 0.000 0.436 141 S N 0.220 115.983 115.700 0.104 0.000 2.593 141 S HA 0.111 4.581 4.470 -0.000 0.000 0.269 141 S C 0.522 175.209 174.600 0.146 0.000 1.334 141 S CA -0.262 58.001 58.200 0.106 0.000 1.015 141 S CB 0.596 63.853 63.200 0.095 0.000 0.912 141 S HN 0.704 nan 8.310 nan 0.000 0.541 142 D N 0.587 121.060 120.400 0.122 0.000 2.309 142 D HA -0.059 4.581 4.640 -0.000 0.000 0.212 142 D C 0.775 177.159 176.300 0.141 0.000 0.968 142 D CA 0.879 54.959 54.000 0.134 0.000 0.882 142 D CB -0.329 40.526 40.800 0.092 0.000 0.918 142 D HN 0.596 nan 8.370 nan 0.000 0.503 143 D N -0.477 120.001 120.400 0.130 0.000 2.378 143 D HA -0.100 4.540 4.640 -0.000 0.000 0.227 143 D C 1.562 177.939 176.300 0.129 0.000 1.012 143 D CA 0.005 54.066 54.000 0.102 0.000 0.905 143 D CB -0.162 40.686 40.800 0.080 0.000 0.895 143 D HN 0.251 nan 8.370 nan 0.000 0.532 144 F N 2.045 122.015 119.950 0.034 0.000 2.186 144 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 144 F C 1.937 177.742 175.800 0.008 0.000 1.090 144 F CA 1.104 59.122 58.000 0.029 0.000 1.307 144 F CB 0.052 39.086 39.000 0.057 0.000 1.019 144 F HN -0.165 nan 8.300 nan 0.000 0.489 145 E N -0.152 120.052 120.200 0.007 0.000 2.396 145 E HA -0.195 4.155 4.350 -0.000 0.000 0.200 145 E C 0.921 177.435 176.600 -0.143 0.000 1.023 145 E CA 1.002 57.342 56.400 -0.100 0.000 0.857 145 E CB -0.229 29.487 29.700 0.027 0.000 0.775 145 E HN 0.557 nan 8.360 nan 0.000 0.525 146 D N -0.023 120.308 120.400 -0.115 0.000 2.349 146 D HA 0.074 4.714 4.640 -0.000 0.000 0.214 146 D C 0.632 176.854 176.300 -0.130 0.000 1.063 146 D CA 0.071 54.015 54.000 -0.094 0.000 0.847 146 D CB 0.457 41.233 40.800 -0.040 0.000 0.933 146 D HN 0.115 nan 8.370 nan 0.000 0.513 147 L N 0.485 121.579 121.223 -0.214 0.000 2.467 147 L HA 0.026 4.366 4.340 -0.000 0.000 0.270 147 L C 1.446 178.197 176.870 -0.199 0.000 1.205 147 L CA -0.184 54.530 54.840 -0.210 0.000 0.828 147 L CB 1.314 43.190 42.059 -0.306 0.000 1.101 147 L HN -0.206 nan 8.230 nan 0.000 0.479 148 V N -0.837 118.991 119.914 -0.143 0.000 3.102 148 V HA 0.101 4.221 4.120 -0.000 0.000 0.225 148 V C 0.302 176.332 176.094 -0.108 0.000 1.301 148 V CA 0.112 62.340 62.300 -0.120 0.000 1.308 148 V CB 0.309 32.083 31.823 -0.083 0.000 1.129 148 V HN 0.567 nan 8.190 nan 0.000 0.502 149 K N 1.609 121.957 120.400 -0.086 0.000 2.322 149 K HA 0.270 4.590 4.320 -0.000 0.000 0.283 149 K C 1.120 177.673 176.600 -0.079 0.000 1.042 149 K CA 0.142 56.387 56.287 -0.070 0.000 0.958 149 K CB 1.101 33.572 32.500 -0.048 0.000 0.984 149 K HN 0.247 nan 8.250 nan 0.000 0.473 150 T N 2.289 116.799 114.554 -0.073 0.000 2.720 150 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 150 T C 1.612 176.289 174.700 -0.040 0.000 1.037 150 T CA 1.297 63.355 62.100 -0.071 0.000 1.144 150 T CB 0.088 68.924 68.868 -0.053 0.000 0.864 150 T HN 0.469 nan 8.240 nan 0.000 0.444 151 Q N 0.915 120.698 119.800 -0.028 0.000 2.197 151 Q HA -0.169 4.171 4.340 -0.000 0.000 0.207 151 Q C 2.210 178.200 176.000 -0.016 0.000 0.984 151 Q CA 1.262 57.055 55.803 -0.017 0.000 0.869 151 Q CB -0.277 28.450 28.738 -0.018 0.000 0.906 151 Q HN 0.687 nan 8.270 nan 0.000 0.426 152 E N 0.133 120.319 120.200 -0.023 0.000 2.047 152 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 152 E C 2.116 178.724 176.600 0.014 0.000 0.987 152 E CA 1.211 57.604 56.400 -0.012 0.000 0.799 152 E CB 0.061 29.745 29.700 -0.027 0.000 0.752 152 E HN 0.117 nan 8.360 nan 0.000 0.449 153 V N 1.072 120.990 119.914 0.006 0.000 2.720 153 V HA -0.198 3.922 4.120 -0.000 0.000 0.256 153 V C 2.231 178.386 176.094 0.102 0.000 1.082 153 V CA 1.020 63.361 62.300 0.068 0.000 1.101 153 V CB -0.379 31.434 31.823 -0.016 0.000 0.693 153 V HN 0.114 nan 8.190 nan 0.000 0.479 154 V N -0.181 119.769 119.914 0.059 0.000 2.283 154 V HA -0.207 3.913 4.120 -0.000 0.000 0.243 154 V C 2.553 178.639 176.094 -0.013 0.000 1.039 154 V CA 2.264 64.597 62.300 0.055 0.000 1.016 154 V CB -0.751 31.070 31.823 -0.003 0.000 0.650 154 V HN 0.554 nan 8.190 nan 0.000 0.449 155 S N 0.319 116.004 115.700 -0.024 0.000 2.374 155 S HA -0.218 4.252 4.470 -0.000 0.000 0.227 155 S C 1.903 176.509 174.600 0.010 0.000 1.037 155 S CA 1.936 60.119 58.200 -0.029 0.000 1.024 155 S CB -0.496 62.695 63.200 -0.015 0.000 0.861 155 S HN 0.447 nan 8.310 nan 0.000 0.456 156 L N 1.723 122.976 121.223 0.051 0.000 2.046 156 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 156 L C 1.897 178.806 176.870 0.066 0.000 1.077 156 L CA 1.617 56.502 54.840 0.075 0.000 0.747 156 L CB -0.586 41.553 42.059 0.133 0.000 0.896 156 L HN 0.288 nan 8.230 nan 0.000 0.432 157 L N -0.884 120.400 121.223 0.102 0.000 2.109 157 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 157 L C 2.476 179.403 176.870 0.094 0.000 1.086 157 L CA 1.236 56.148 54.840 0.121 0.000 0.760 157 L CB -0.622 41.578 42.059 0.235 0.000 0.910 157 L HN 0.341 nan 8.230 nan 0.000 0.437 158 E N 0.383 120.610 120.200 0.044 0.000 2.150 158 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 158 E C 2.281 178.889 176.600 0.014 0.000 0.985 158 E CA 1.058 57.462 56.400 0.007 0.000 0.814 158 E CB -0.102 29.531 29.700 -0.112 0.000 0.752 158 E HN 0.493 nan 8.360 nan 0.000 0.466 159 A N 1.084 123.910 122.820 0.010 0.000 1.929 159 A HA -0.074 4.245 4.320 -0.000 0.000 0.216 159 A C 2.017 179.593 177.584 -0.013 0.000 1.176 159 A CA 0.796 52.839 52.037 0.010 0.000 0.628 159 A CB -0.328 18.685 19.000 0.023 0.000 0.816 159 A HN 0.131 nan 8.150 nan 0.000 0.444 160 L N -0.222 120.975 121.223 -0.043 0.000 2.627 160 L HA 0.031 4.371 4.340 -0.000 0.000 0.233 160 L C -0.237 176.600 176.870 -0.056 0.000 1.144 160 L CA 0.111 54.874 54.840 -0.130 0.000 0.892 160 L CB -0.379 41.560 42.059 -0.200 0.000 1.039 160 L HN 0.350 nan 8.230 nan 0.000 0.442 161 D N -0.861 119.546 120.400 0.012 0.000 2.837 161 D HA -0.189 4.451 4.640 -0.000 0.000 0.230 161 D C 0.916 177.276 176.300 0.101 0.000 1.152 161 D CA 0.781 54.813 54.000 0.054 0.000 0.736 161 D CB -1.127 39.696 40.800 0.039 0.000 1.084 161 D HN 0.225 nan 8.370 nan 0.000 0.429 162 V N -0.619 119.353 119.914 0.096 0.000 3.477 162 V HA -0.016 4.104 4.120 -0.000 0.000 0.297 162 V C 1.786 177.949 176.094 0.115 0.000 1.433 162 V CA 0.679 63.037 62.300 0.097 0.000 1.052 162 V CB 0.292 32.109 31.823 -0.011 0.000 0.895 162 V HN 0.304 nan 8.190 nan 0.000 0.438 163 H N 0.960 120.063 119.070 0.056 0.000 2.491 163 H HA 0.020 4.575 4.556 -0.000 0.000 0.290 163 H C 2.051 177.420 175.328 0.069 0.000 1.050 163 H CA 1.641 57.727 56.048 0.064 0.000 1.309 163 H CB 0.189 29.985 29.762 0.057 0.000 1.392 163 H HN 0.436 nan 8.280 nan 0.000 0.554 164 A N 0.301 123.156 122.820 0.059 0.000 1.978 164 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 164 A C 2.142 179.710 177.584 -0.027 0.000 1.170 164 A CA 1.924 53.971 52.037 0.016 0.000 0.636 164 A CB -0.605 18.441 19.000 0.076 0.000 0.810 164 A HN 0.602 nan 8.150 nan 0.000 0.448 165 D N -0.223 120.181 120.400 0.007 0.000 2.218 165 D HA -0.093 4.547 4.640 -0.000 0.000 0.204 165 D C 1.607 177.889 176.300 -0.029 0.000 0.976 165 D CA 1.053 55.074 54.000 0.035 0.000 0.853 165 D CB -0.199 40.637 40.800 0.061 0.000 0.939 165 D HN 0.535 nan 8.370 nan 0.000 0.481 166 I N 0.122 120.605 120.570 -0.145 0.000 2.617 166 I HA -0.119 4.051 4.170 -0.000 0.000 0.256 166 I C 1.340 177.357 176.117 -0.167 0.000 1.167 166 I CA 0.560 61.761 61.300 -0.165 0.000 1.469 166 I CB -0.063 37.796 38.000 -0.236 0.000 1.098 166 I HN -0.078 nan 8.210 nan 0.000 0.436 167 D N 0.736 121.013 120.400 -0.205 0.000 2.269 167 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 167 D C 2.151 178.428 176.300 -0.038 0.000 0.963 167 D CA 0.704 54.647 54.000 -0.095 0.000 0.864 167 D CB -0.107 40.660 40.800 -0.054 0.000 0.936 167 D HN 0.276 nan 8.370 nan 0.000 0.505 168 R N 0.734 121.215 120.500 -0.031 0.000 2.073 168 R HA 0.013 4.353 4.340 -0.000 0.000 0.229 168 R C 1.769 178.066 176.300 -0.006 0.000 1.120 168 R CA 1.172 57.268 56.100 -0.007 0.000 0.967 168 R CB 0.024 30.330 30.300 0.010 0.000 0.862 168 R HN 0.024 nan 8.270 nan 0.000 0.436 169 A N 0.063 122.878 122.820 -0.007 0.000 2.251 169 A HA -0.036 4.284 4.320 -0.000 0.000 0.209 169 A C 0.547 178.130 177.584 -0.001 0.000 1.187 169 A CA 0.411 52.449 52.037 0.001 0.000 0.823 169 A CB -0.044 18.964 19.000 0.014 0.000 0.846 169 A HN 0.355 nan 8.150 nan 0.000 0.486 170 D N 0.784 121.179 120.400 -0.008 0.000 3.038 170 D HA 0.215 4.855 4.640 -0.000 0.000 0.243 170 D C -0.477 175.824 176.300 0.001 0.000 1.245 170 D CA 0.236 54.233 54.000 -0.005 0.000 0.871 170 D CB -0.271 40.525 40.800 -0.006 0.000 1.089 170 D HN 0.449 nan 8.370 nan 0.000 0.464 171 E N 0.196 120.399 120.200 0.005 0.000 2.378 171 E HA 0.151 4.501 4.350 -0.000 0.000 0.282 171 E C -0.724 175.892 176.600 0.028 0.000 0.910 171 E CA -0.650 55.760 56.400 0.015 0.000 0.816 171 E CB 1.273 30.983 29.700 0.016 0.000 1.359 171 E HN 0.214 nan 8.360 nan 0.000 0.397 172 T N 0.172 114.750 114.554 0.039 0.000 2.910 172 T HA 0.327 4.677 4.350 -0.000 0.000 0.293 172 T C 0.055 174.835 174.700 0.133 0.000 1.015 172 T CA -0.759 61.394 62.100 0.088 0.000 1.094 172 T CB 1.642 70.560 68.868 0.084 0.000 0.968 172 T HN 0.261 nan 8.240 nan 0.000 0.521 173 K N 2.419 122.905 120.400 0.143 0.000 2.274 173 K HA 0.432 4.752 4.320 -0.000 0.000 0.262 173 K C -0.883 175.769 176.600 0.086 0.000 0.961 173 K CA -0.864 55.478 56.287 0.093 0.000 0.833 173 K CB 0.950 33.479 32.500 0.049 0.000 1.102 173 K HN 0.693 nan 8.250 nan 0.000 0.436 174 I N 5.490 126.067 120.570 0.011 0.000 2.281 174 I HA 0.102 4.272 4.170 -0.000 0.000 0.293 174 I C 0.182 176.238 176.117 -0.102 0.000 1.085 174 I CA -0.493 60.721 61.300 -0.143 0.000 1.257 174 I CB 0.744 38.645 38.000 -0.164 0.000 1.430 174 I HN 0.519 nan 8.210 nan 0.000 0.489 175 K N 4.281 124.619 120.400 -0.103 0.000 2.455 175 K HA 0.262 4.582 4.320 -0.000 0.000 0.269 175 K C 0.272 176.831 176.600 -0.067 0.000 0.972 175 K CA -0.226 56.021 56.287 -0.067 0.000 0.938 175 K CB 0.454 32.920 32.500 -0.057 0.000 0.931 175 K HN 0.673 nan 8.250 nan 0.000 0.507 176 A N 1.352 124.145 122.820 -0.045 0.000 2.310 176 A HA 0.662 4.982 4.320 -0.000 0.000 0.299 176 A C 0.348 177.909 177.584 -0.039 0.000 1.147 176 A CA 0.327 52.341 52.037 -0.039 0.000 0.818 176 A CB 0.418 19.401 19.000 -0.027 0.000 1.096 176 A HN 0.804 nan 8.150 nan 0.000 0.495 177 G N 0.663 109.440 108.800 -0.039 0.000 2.612 177 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.686 177 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.686 177 G C 0.132 175.007 174.900 -0.041 0.000 1.274 177 G CA -0.033 45.046 45.100 -0.035 0.000 0.849 177 G HN 0.782 nan 8.290 nan 0.000 0.595 178 Q N 0.032 119.810 119.800 -0.036 0.000 2.561 178 Q HA -0.006 4.334 4.340 -0.000 0.000 0.217 178 Q C 2.611 178.586 176.000 -0.042 0.000 0.980 178 Q CA 1.178 56.958 55.803 -0.037 0.000 0.927 178 Q CB -0.185 28.535 28.738 -0.031 0.000 0.980 178 Q HN 0.994 nan 8.270 nan 0.000 0.525 179 G N 0.732 109.505 108.800 -0.044 0.000 2.475 179 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.220 179 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.220 179 G C 1.384 176.256 174.900 -0.047 0.000 1.125 179 G CA 1.081 46.154 45.100 -0.044 0.000 0.755 179 G HN 0.405 nan 8.290 nan 0.000 0.565 180 S N 1.091 116.755 115.700 -0.061 0.000 2.372 180 S HA -0.134 4.336 4.470 -0.000 0.000 0.227 180 S C 2.563 177.132 174.600 -0.053 0.000 1.044 180 S CA 1.944 60.098 58.200 -0.077 0.000 1.050 180 S CB -0.514 62.630 63.200 -0.093 0.000 0.901 180 S HN 0.689 nan 8.310 nan 0.000 0.447 181 A N 0.675 123.470 122.820 -0.042 0.000 2.239 181 A HA 0.128 4.448 4.320 -0.000 0.000 0.209 181 A C 1.835 179.404 177.584 -0.025 0.000 1.171 181 A CA 0.534 52.553 52.037 -0.030 0.000 0.768 181 A CB -0.258 18.725 19.000 -0.028 0.000 0.790 181 A HN 0.660 nan 8.150 nan 0.000 0.478 182 R N -1.559 118.925 120.500 -0.028 0.000 2.577 182 R HA 0.311 4.651 4.340 -0.000 0.000 0.344 182 R C 0.943 177.234 176.300 -0.014 0.000 1.037 182 R CA 0.410 56.495 56.100 -0.024 0.000 1.102 182 R CB 0.250 30.529 30.300 -0.035 0.000 1.313 182 R HN 0.553 nan 8.270 nan 0.000 0.561 183 G N 2.090 110.885 108.800 -0.008 0.000 2.157 183 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.248 183 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.248 183 G C 0.487 175.398 174.900 0.019 0.000 0.979 183 G CA -0.211 44.895 45.100 0.010 0.000 0.650 183 G HN 0.339 nan 8.290 nan 0.000 0.529 184 R N 0.081 120.579 120.500 -0.003 0.000 3.039 184 R HA 0.316 4.656 4.340 -0.000 0.000 0.336 184 R C 1.742 178.025 176.300 -0.027 0.000 1.258 184 R CA 0.104 56.205 56.100 0.002 0.000 1.125 184 R CB 0.321 30.615 30.300 -0.011 0.000 1.427 184 R HN 0.354 nan 8.270 nan 0.000 0.588 185 K N 0.450 120.815 120.400 -0.058 0.000 2.057 185 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 185 K C -0.172 176.238 176.600 -0.316 0.000 1.049 185 K CA 1.397 57.546 56.287 -0.231 0.000 0.931 185 K CB 0.174 32.455 32.500 -0.366 0.000 0.714 185 K HN 0.105 nan 8.250 nan 0.000 0.440 186 Y N -0.346 119.951 120.300 -0.005 0.000 2.488 186 Y HA 0.354 4.904 4.550 -0.000 0.000 0.325 186 Y C -0.040 175.858 175.900 -0.004 0.000 1.204 186 Y CA -0.959 57.139 58.100 -0.004 0.000 1.229 186 Y CB 1.494 39.953 38.460 -0.002 0.000 1.274 186 Y HN 0.019 nan 8.280 nan 0.000 0.493 187 R N 1.106 121.723 120.500 0.195 0.000 2.629 187 R HA 0.672 5.012 4.340 -0.000 0.000 0.266 187 R C -2.004 174.346 176.300 0.083 0.000 1.051 187 R CA -0.983 55.176 56.100 0.099 0.000 0.895 187 R CB 1.615 31.947 30.300 0.054 0.000 1.246 187 R HN 0.834 nan 8.270 nan 0.000 0.459 188 R N 1.597 122.127 120.500 0.050 0.000 2.707 188 R HA 0.648 4.988 4.340 -0.000 0.000 0.272 188 R C -2.735 173.576 176.300 0.018 0.000 1.011 188 R CA -2.048 54.072 56.100 0.033 0.000 0.893 188 R CB 1.614 31.929 30.300 0.025 0.000 1.233 188 R HN 0.501 nan 8.270 nan 0.000 0.464 189 P HA 0.097 nan 4.420 nan 0.000 0.269 189 P C -0.867 176.436 177.300 0.005 0.000 1.209 189 P CA -0.145 62.951 63.100 -0.007 0.000 0.776 189 P CB 0.802 32.492 31.700 -0.018 0.000 0.876 190 A N 2.080 124.901 122.820 0.001 0.000 2.363 190 A HA 0.491 4.811 4.320 -0.000 0.000 0.270 190 A C 0.933 178.576 177.584 0.099 0.000 1.121 190 A CA 0.175 52.237 52.037 0.042 0.000 0.800 190 A CB -0.047 18.980 19.000 0.044 0.000 1.052 190 A HN 0.606 nan 8.150 nan 0.000 0.493 191 S N 2.857 118.624 115.700 0.112 0.000 4.213 191 S HA 0.586 5.056 4.470 -0.000 0.000 0.205 191 S C 0.278 174.892 174.600 0.023 0.000 1.008 191 S CA -0.447 57.834 58.200 0.134 0.000 1.742 191 S CB -0.511 62.729 63.200 0.068 0.000 0.754 191 S HN 0.564 nan 8.310 nan 0.000 0.715 192 I N 2.180 122.680 120.570 -0.116 0.000 2.474 192 I HA 0.323 4.493 4.170 -0.000 0.000 0.287 192 I C -0.638 175.251 176.117 -0.379 0.000 1.048 192 I CA -0.547 60.524 61.300 -0.382 0.000 1.383 192 I CB 1.069 38.720 38.000 -0.582 0.000 1.412 192 I HN 0.408 nan 8.210 nan 0.000 0.531 193 L N 7.594 128.549 121.223 -0.446 0.000 2.264 193 L HA 0.456 4.796 4.340 -0.000 0.000 0.289 193 L C -1.222 175.365 176.870 -0.471 0.000 1.044 193 L CA 0.274 54.932 54.840 -0.303 0.000 0.807 193 L CB 0.449 42.363 42.059 -0.242 0.000 1.192 193 L HN 0.237 nan 8.230 nan 0.000 0.425 194 F N 5.384 125.262 119.950 -0.120 0.000 2.334 194 F HA 0.472 4.999 4.527 -0.000 0.000 0.367 194 F C -0.035 175.691 175.800 -0.123 0.000 1.115 194 F CA -0.633 57.303 58.000 -0.107 0.000 1.116 194 F CB 1.364 40.405 39.000 0.067 0.000 1.230 194 F HN 0.150 nan 8.300 nan 0.000 0.484 195 V N 3.007 122.831 119.914 -0.149 0.000 2.394 195 V HA 0.569 4.689 4.120 -0.000 0.000 0.282 195 V C 0.217 176.318 176.094 0.012 0.000 1.031 195 V CA -0.547 61.657 62.300 -0.160 0.000 0.881 195 V CB 1.284 32.809 31.823 -0.496 0.000 0.982 195 V HN 0.868 nan 8.190 nan 0.000 0.451 196 T N 0.662 115.274 114.554 0.097 0.000 2.718 196 T HA 0.478 4.828 4.350 -0.000 0.000 0.267 196 T C 0.717 175.487 174.700 0.116 0.000 0.957 196 T CA 0.166 62.360 62.100 0.157 0.000 1.025 196 T CB 1.870 70.856 68.868 0.197 0.000 1.355 196 T HN 0.438 nan 8.240 nan 0.000 0.572 197 S N -1.326 114.440 115.700 0.111 0.000 2.665 197 S HA 0.146 4.616 4.470 -0.000 0.000 0.240 197 S C 0.924 175.562 174.600 0.064 0.000 1.081 197 S CA 0.216 58.469 58.200 0.088 0.000 0.887 197 S CB -0.264 62.990 63.200 0.092 0.000 0.805 197 S HN 0.651 nan 8.310 nan 0.000 0.486 198 D N 1.170 121.604 120.400 0.057 0.000 2.214 198 D HA 0.221 4.861 4.640 -0.000 0.000 0.217 198 D C 0.186 176.503 176.300 0.029 0.000 0.973 198 D CA 0.871 54.893 54.000 0.037 0.000 0.880 198 D CB 0.209 41.026 40.800 0.029 0.000 1.031 198 D HN 0.495 nan 8.370 nan 0.000 0.468 199 E N -0.218 119.998 120.200 0.026 0.000 2.366 199 E HA 0.353 4.703 4.350 -0.000 0.000 0.278 199 E C -2.731 173.880 176.600 0.017 0.000 0.923 199 E CA -1.901 54.508 56.400 0.014 0.000 0.761 199 E CB 2.946 32.644 29.700 -0.003 0.000 1.231 199 E HN -0.195 nan 8.360 nan 0.000 0.443 200 P HA -0.064 nan 4.420 nan 0.000 0.265 200 P C -0.416 176.875 177.300 -0.015 0.000 1.193 200 P CA 0.106 63.220 63.100 0.023 0.000 0.765 200 P CB 0.524 32.234 31.700 0.016 0.000 0.823 201 S N 2.496 118.188 115.700 -0.014 0.000 2.643 201 S HA -0.024 4.446 4.470 -0.000 0.000 0.329 201 S C 1.188 175.695 174.600 -0.155 0.000 1.193 201 S CA 0.117 58.231 58.200 -0.143 0.000 1.293 201 S CB -0.956 62.123 63.200 -0.202 0.000 1.205 201 S HN 0.396 nan 8.310 nan 0.000 0.550 202 T N 4.860 119.328 114.554 -0.144 0.000 2.881 202 T HA -0.091 4.259 4.350 -0.000 0.000 0.270 202 T C 2.078 176.691 174.700 -0.146 0.000 1.068 202 T CA 1.300 63.331 62.100 -0.116 0.000 1.131 202 T CB -0.289 68.521 68.868 -0.096 0.000 0.871 202 T HN 0.746 nan 8.240 nan 0.000 0.479 203 A N 1.279 123.971 122.820 -0.213 0.000 1.897 203 A HA 0.332 4.652 4.320 -0.000 0.000 0.215 203 A C 2.563 180.005 177.584 -0.236 0.000 1.181 203 A CA 1.486 53.389 52.037 -0.223 0.000 0.620 203 A CB -0.853 17.974 19.000 -0.287 0.000 0.821 203 A HN 0.505 nan 8.150 nan 0.000 0.443 204 A N 0.455 123.072 122.820 -0.338 0.000 2.030 204 A HA 0.013 4.333 4.320 -0.000 0.000 0.215 204 A C 2.126 179.563 177.584 -0.244 0.000 1.164 204 A CA 1.009 52.785 52.037 -0.436 0.000 0.697 204 A CB -0.473 17.883 19.000 -1.073 0.000 0.827 204 A HN 0.669 nan 8.150 nan 0.000 0.457 205 R N 0.306 120.716 120.500 -0.150 0.000 2.134 205 R HA -0.257 4.083 4.340 -0.000 0.000 0.248 205 R C 1.532 177.820 176.300 -0.020 0.000 1.143 205 R CA 2.211 58.283 56.100 -0.047 0.000 0.957 205 R CB -0.905 29.374 30.300 -0.035 0.000 0.867 205 R HN 0.384 nan 8.270 nan 0.000 0.441 206 N N 0.391 119.069 118.700 -0.037 0.000 2.573 206 N HA 0.029 4.769 4.740 -0.000 0.000 0.187 206 N C -0.088 175.422 175.510 0.000 0.000 1.107 206 N CA 0.205 53.244 53.050 -0.019 0.000 0.918 206 N CB -0.070 38.401 38.487 -0.027 0.000 0.966 206 N HN 0.208 nan 8.380 nan 0.000 0.448 207 L N 1.118 122.347 121.223 0.011 0.000 2.540 207 L HA 0.043 4.383 4.340 -0.000 0.000 0.276 207 L C 0.561 177.467 176.870 0.059 0.000 1.212 207 L CA -0.651 54.219 54.840 0.051 0.000 0.893 207 L CB 0.202 42.321 42.059 0.101 0.000 1.138 207 L HN 0.116 nan 8.230 nan 0.000 0.491 208 A N 3.626 126.470 122.820 0.041 0.000 2.558 208 A HA 0.288 4.608 4.320 -0.000 0.000 0.262 208 A C 1.403 179.010 177.584 0.038 0.000 1.049 208 A CA 0.698 52.750 52.037 0.026 0.000 0.804 208 A CB -0.686 18.319 19.000 0.009 0.000 0.957 208 A HN 1.207 nan 8.150 nan 0.000 0.520 209 G N 1.157 109.980 108.800 0.038 0.000 2.184 209 G HA2 0.088 4.048 3.960 -0.000 0.000 0.264 209 G HA3 0.088 4.048 3.960 -0.000 0.000 0.264 209 G C 0.642 175.585 174.900 0.071 0.000 0.975 209 G CA 0.720 45.848 45.100 0.046 0.000 0.642 209 G HN 2.235 nan 8.290 nan 0.000 0.536 210 A N -0.481 122.402 122.820 0.105 0.000 2.332 210 A HA 0.628 4.948 4.320 -0.000 0.000 0.258 210 A C -0.045 177.623 177.584 0.139 0.000 1.087 210 A CA 0.310 52.450 52.037 0.172 0.000 0.802 210 A CB 0.570 19.774 19.000 0.340 0.000 1.042 210 A HN 0.231 nan 8.150 nan 0.000 0.489 211 D N -0.658 119.835 120.400 0.155 0.000 2.671 211 D HA 0.515 5.155 4.640 -0.000 0.000 0.232 211 D C -0.965 175.435 176.300 0.166 0.000 1.114 211 D CA 0.001 54.066 54.000 0.108 0.000 0.858 211 D CB 2.018 42.845 40.800 0.046 0.000 1.544 211 D HN 0.586 nan 8.370 nan 0.000 0.471 212 V N -1.048 118.937 119.914 0.118 0.000 2.540 212 V HA 1.021 5.141 4.120 -0.000 0.000 0.302 212 V C -0.498 175.634 176.094 0.065 0.000 1.035 212 V CA -0.632 61.746 62.300 0.131 0.000 0.873 212 V CB 1.124 33.004 31.823 0.094 0.000 0.992 212 V HN 0.679 nan 8.190 nan 0.000 0.428 213 A N 3.006 125.856 122.820 0.049 0.000 2.524 213 A HA 0.955 5.275 4.320 -0.000 0.000 0.286 213 A C -0.292 177.305 177.584 0.022 0.000 1.203 213 A CA -0.708 51.339 52.037 0.017 0.000 0.736 213 A CB 1.980 20.970 19.000 -0.016 0.000 1.322 213 A HN 0.905 nan 8.150 nan 0.000 0.424 214 T N 0.077 114.643 114.554 0.019 0.000 2.856 214 T HA 0.530 4.879 4.350 -0.000 0.000 0.283 214 T C 1.301 176.024 174.700 0.037 0.000 1.008 214 T CA 0.357 62.477 62.100 0.034 0.000 0.997 214 T CB 1.515 70.404 68.868 0.036 0.000 0.992 214 T HN 1.299 nan 8.240 nan 0.000 0.454 215 A N 2.308 125.166 122.820 0.063 0.000 1.948 215 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 215 A C 2.389 180.017 177.584 0.074 0.000 1.177 215 A CA 2.523 54.617 52.037 0.095 0.000 0.636 215 A CB -0.935 18.148 19.000 0.139 0.000 0.815 215 A HN 0.904 nan 8.150 nan 0.000 0.449 216 S N 0.151 115.885 115.700 0.056 0.000 2.423 216 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 216 S C 1.293 175.913 174.600 0.032 0.000 1.014 216 S CA 1.248 59.474 58.200 0.043 0.000 0.965 216 S CB -0.287 62.935 63.200 0.036 0.000 0.785 216 S HN 0.859 nan 8.310 nan 0.000 0.495 217 E N 0.230 120.447 120.200 0.028 0.000 2.714 217 E HA 0.369 4.719 4.350 -0.000 0.000 0.219 217 E C -0.036 176.572 176.600 0.013 0.000 0.979 217 E CA -0.432 55.979 56.400 0.019 0.000 1.092 217 E CB 0.291 30.000 29.700 0.016 0.000 1.049 217 E HN 0.234 nan 8.360 nan 0.000 0.487 218 V N 2.905 122.827 119.914 0.014 0.000 2.694 218 V HA 0.038 4.158 4.120 -0.000 0.000 0.306 218 V C -0.444 175.650 176.094 -0.000 0.000 1.054 218 V CA 0.371 62.671 62.300 -0.000 0.000 1.161 218 V CB 0.104 31.920 31.823 -0.013 0.000 0.916 218 V HN 0.587 nan 8.190 nan 0.000 0.490 219 N N 3.173 121.869 118.700 -0.007 0.000 2.890 219 N HA 0.430 5.170 4.740 -0.000 0.000 0.317 219 N C 0.589 176.093 175.510 -0.011 0.000 1.355 219 N CA -0.083 52.964 53.050 -0.006 0.000 0.803 219 N CB 0.815 39.301 38.487 -0.003 0.000 1.465 219 N HN 0.386 nan 8.380 nan 0.000 0.591 220 T N -0.426 114.122 114.554 -0.009 0.000 2.720 220 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 220 T C 1.145 175.840 174.700 -0.007 0.000 1.037 220 T CA 1.546 63.640 62.100 -0.010 0.000 1.144 220 T CB -0.345 68.518 68.868 -0.008 0.000 0.864 220 T HN 0.504 nan 8.240 nan 0.000 0.444 221 E N 1.113 121.310 120.200 -0.005 0.000 2.031 221 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 221 E C 2.164 178.762 176.600 -0.003 0.000 0.994 221 E CA 1.589 57.988 56.400 -0.002 0.000 0.800 221 E CB -0.194 29.507 29.700 0.001 0.000 0.752 221 E HN 0.698 nan 8.360 nan 0.000 0.447 222 D N 0.548 120.942 120.400 -0.009 0.000 2.178 222 D HA -0.169 4.471 4.640 -0.000 0.000 0.202 222 D C 1.795 178.076 176.300 -0.030 0.000 0.974 222 D CA 0.575 54.565 54.000 -0.018 0.000 0.841 222 D CB -0.313 40.472 40.800 -0.025 0.000 0.953 222 D HN 0.069 nan 8.370 nan 0.000 0.478 223 L N 0.043 121.249 121.223 -0.028 0.000 2.109 223 L HA 0.238 4.578 4.340 -0.000 0.000 0.207 223 L C 1.069 177.935 176.870 -0.008 0.000 1.086 223 L CA 0.894 55.718 54.840 -0.026 0.000 0.760 223 L CB -0.612 41.435 42.059 -0.019 0.000 0.910 223 L HN 0.203 nan 8.230 nan 0.000 0.437 224 A N -0.004 122.816 122.820 -0.001 0.000 3.266 224 A HA 0.503 4.823 4.320 -0.000 0.000 0.310 224 A C -2.497 175.094 177.584 0.011 0.000 1.066 224 A CA -1.005 51.038 52.037 0.011 0.000 0.839 224 A CB -0.131 18.872 19.000 0.006 0.000 1.192 224 A HN -0.060 nan 8.150 nan 0.000 0.496 225 P HA 0.169 nan 4.420 nan 0.000 0.262 225 P C 1.017 178.320 177.300 0.006 0.000 1.199 225 P CA 2.002 65.110 63.100 0.012 0.000 0.763 225 P CB 0.614 32.326 31.700 0.019 0.000 0.790 226 G N 3.227 112.029 108.800 0.003 0.000 2.147 226 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.244 226 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.244 226 G C 0.835 175.736 174.900 0.001 0.000 1.005 226 G CA 0.333 45.434 45.100 0.001 0.000 0.713 226 G HN 0.985 nan 8.290 nan 0.000 0.515 227 G N -1.594 107.208 108.800 0.002 0.000 2.184 227 G HA2 0.152 4.112 3.960 -0.000 0.000 0.264 227 G HA3 0.152 4.112 3.960 -0.000 0.000 0.264 227 G C 0.749 175.650 174.900 0.003 0.000 0.975 227 G CA 1.287 46.388 45.100 0.002 0.000 0.642 227 G HN 2.351 nan 8.290 nan 0.000 0.536 228 A N 0.989 123.812 122.820 0.004 0.000 2.302 228 A HA 0.731 5.051 4.320 -0.000 0.000 0.295 228 A C -1.632 175.962 177.584 0.017 0.000 1.235 228 A CA -1.112 50.929 52.037 0.007 0.000 0.876 228 A CB 0.761 19.761 19.000 -0.001 0.000 1.133 228 A HN 0.187 nan 8.150 nan 0.000 0.533 229 P HA 0.407 nan 4.420 nan 0.000 0.274 229 P C 0.664 177.989 177.300 0.042 0.000 1.237 229 P CA 1.033 64.147 63.100 0.023 0.000 0.793 229 P CB 0.733 32.443 31.700 0.016 0.000 0.977 230 G N 0.304 109.130 108.800 0.043 0.000 2.414 230 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.256 230 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.256 230 G C -0.154 174.796 174.900 0.082 0.000 1.128 230 G CA -0.581 44.554 45.100 0.058 0.000 0.944 230 G HN 0.683 nan 8.290 nan 0.000 0.500 231 R N 0.120 120.639 120.500 0.032 0.000 2.308 231 R HA 0.491 4.831 4.340 -0.000 0.000 0.305 231 R C 0.603 176.686 176.300 -0.362 0.000 1.053 231 R CA -1.049 55.025 56.100 -0.043 0.000 0.957 231 R CB 0.392 30.686 30.300 -0.011 0.000 1.022 231 R HN 0.364 nan 8.270 nan 0.000 0.461 232 L N 5.176 125.847 121.223 -0.920 0.000 2.678 232 L HA 0.089 4.429 4.340 -0.000 0.000 0.276 232 L C -0.863 175.652 176.870 -0.592 0.000 1.142 232 L CA 1.167 55.520 54.840 -0.812 0.000 0.961 232 L CB -0.030 41.404 42.059 -1.042 0.000 1.291 232 L HN 0.655 nan 8.230 nan 0.000 0.476 233 T N 3.534 117.854 114.554 -0.391 0.000 2.948 233 T HA 0.651 5.001 4.350 -0.000 0.000 0.285 233 T C -0.694 173.809 174.700 -0.327 0.000 1.019 233 T CA -0.509 61.371 62.100 -0.367 0.000 1.013 233 T CB 2.140 70.879 68.868 -0.214 0.000 1.117 233 T HN 0.434 nan 8.240 nan 0.000 0.533 234 V N 1.992 121.655 119.914 -0.419 0.000 2.567 234 V HA 0.653 4.773 4.120 -0.000 0.000 0.298 234 V C -1.751 174.196 176.094 -0.246 0.000 1.047 234 V CA -0.774 61.352 62.300 -0.290 0.000 0.880 234 V CB 0.290 31.855 31.823 -0.430 0.000 1.009 234 V HN 0.731 nan 8.190 nan 0.000 0.429 235 F N 3.154 123.027 119.950 -0.129 0.000 2.411 235 F HA 0.705 5.232 4.527 0.000 0.000 0.324 235 F C 1.015 176.777 175.800 -0.063 0.000 1.086 235 F CA -0.249 57.720 58.000 -0.053 0.000 1.028 235 F CB 1.874 40.871 39.000 -0.005 0.000 1.284 235 F HN 0.442 nan 8.300 nan 0.000 0.501 236 T N 0.184 114.870 114.554 0.220 0.000 2.859 236 T HA 0.168 4.518 4.350 -0.000 0.000 0.281 236 T C 0.895 175.686 174.700 0.151 0.000 1.005 236 T CA -0.417 61.773 62.100 0.151 0.000 1.025 236 T CB 1.421 70.396 68.868 0.179 0.000 0.977 236 T HN 0.701 nan 8.240 nan 0.000 0.458 237 E N 2.578 122.840 120.200 0.104 0.000 2.136 237 E HA -0.189 4.161 4.350 -0.000 0.000 0.208 237 E C 1.817 178.461 176.600 0.072 0.000 1.035 237 E CA 2.576 59.017 56.400 0.068 0.000 0.838 237 E CB -0.336 29.398 29.700 0.056 0.000 0.748 237 E HN 0.483 nan 8.360 nan 0.000 0.459 238 S N -0.385 115.370 115.700 0.091 0.000 2.414 238 S HA 0.068 4.538 4.470 -0.000 0.000 0.227 238 S C 1.923 176.594 174.600 0.118 0.000 1.022 238 S CA 0.611 58.864 58.200 0.088 0.000 0.958 238 S CB -0.298 62.951 63.200 0.082 0.000 0.797 238 S HN 0.556 nan 8.310 nan 0.000 0.493 239 A N 1.843 124.764 122.820 0.168 0.000 1.865 239 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 239 A C 2.086 179.846 177.584 0.292 0.000 1.191 239 A CA 1.204 53.387 52.037 0.244 0.000 0.623 239 A CB -0.925 18.255 19.000 0.301 0.000 0.826 239 A HN 0.442 nan 8.150 nan 0.000 0.444 240 L N -0.827 120.539 121.223 0.238 0.000 1.990 240 L HA -0.296 4.044 4.340 -0.000 0.000 0.213 240 L C 3.061 179.961 176.870 0.050 0.000 1.072 240 L CA 1.624 56.483 54.840 0.032 0.000 0.755 240 L CB -0.484 41.508 42.059 -0.112 0.000 0.889 240 L HN 0.485 nan 8.230 nan 0.000 0.432 241 A N -0.741 122.110 122.820 0.052 0.000 1.877 241 A HA -0.292 4.028 4.320 -0.000 0.000 0.216 241 A C 2.161 179.786 177.584 0.068 0.000 1.186 241 A CA 1.943 54.007 52.037 0.045 0.000 0.620 241 A CB -0.590 18.431 19.000 0.036 0.000 0.822 241 A HN 0.541 nan 8.150 nan 0.000 0.443 242 E N -0.540 119.714 120.200 0.090 0.000 2.106 242 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 242 E C 1.710 178.370 176.600 0.100 0.000 0.984 242 E CA 1.064 57.517 56.400 0.088 0.000 0.806 242 E CB -0.105 29.651 29.700 0.093 0.000 0.750 242 E HN 0.264 nan 8.360 nan 0.000 0.458 243 V N 0.719 120.721 119.914 0.146 0.000 2.867 243 V HA -0.218 3.902 4.120 -0.000 0.000 0.260 243 V C 2.122 178.273 176.094 0.095 0.000 1.099 243 V CA 1.447 63.841 62.300 0.156 0.000 1.122 243 V CB -0.368 31.633 31.823 0.297 0.000 0.708 243 V HN 0.436 nan 8.190 nan 0.000 0.490 244 A N -0.403 122.473 122.820 0.094 0.000 1.933 244 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 244 A C 2.017 179.625 177.584 0.039 0.000 1.175 244 A CA 1.681 53.761 52.037 0.071 0.000 0.628 244 A CB -0.336 18.704 19.000 0.067 0.000 0.814 244 A HN 0.625 nan 8.150 nan 0.000 0.444 245 E N -0.375 119.848 120.200 0.037 0.000 2.502 245 E HA 0.011 4.361 4.350 -0.000 0.000 0.194 245 E C 0.486 177.097 176.600 0.018 0.000 1.062 245 E CA -0.396 56.019 56.400 0.025 0.000 0.867 245 E CB 0.179 29.895 29.700 0.026 0.000 0.888 245 E HN 0.358 nan 8.360 nan 0.000 0.510 246 R N 0.000 120.511 120.500 0.018 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.106 56.100 0.010 0.000 0.921 246 R CB 0.000 30.306 30.300 0.010 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535