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 3ccj_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKQDGRARRV 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 0.000 176.250 176.300 -0.083 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.054 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 2 Q N 0.576 120.323 119.800 -0.089 0.000 2.345 2 Q HA 0.848 5.188 4.340 -0.000 0.000 0.275 2 Q C -1.373 174.559 176.000 -0.114 0.000 1.063 2 Q CA -0.725 55.014 55.803 -0.106 0.000 0.819 2 Q CB 1.972 30.662 28.738 -0.081 0.000 1.356 2 Q HN 0.720 nan 8.270 nan 0.000 0.418 3 A N 1.079 123.814 122.820 -0.142 0.000 2.324 3 A HA 0.767 5.087 4.320 -0.000 0.000 0.330 3 A C -0.481 177.041 177.584 -0.103 0.000 1.165 3 A CA -0.699 51.263 52.037 -0.125 0.000 0.813 3 A CB 0.868 19.760 19.000 -0.180 0.000 1.197 3 A HN 0.650 nan 8.150 nan 0.000 0.484 4 T N 3.318 117.824 114.554 -0.080 0.000 2.729 4 T HA 0.363 4.713 4.350 -0.000 0.000 0.296 4 T C 0.440 174.988 174.700 -0.253 0.000 0.928 4 T CA 0.279 62.276 62.100 -0.172 0.000 1.045 4 T CB -0.314 68.435 68.868 -0.198 0.000 0.902 4 T HN 0.418 nan 8.240 nan 0.000 0.500 5 I N 3.085 123.504 120.570 -0.252 0.000 2.779 5 I HA 0.214 4.383 4.170 -0.000 0.000 0.285 5 I C -0.307 175.563 176.117 -0.411 0.000 1.134 5 I CA -0.220 60.969 61.300 -0.185 0.000 1.398 5 I CB 0.429 38.368 38.000 -0.102 0.000 1.404 5 I HN 0.562 nan 8.210 nan 0.000 0.587 6 Y N 1.782 122.080 120.300 -0.002 0.000 2.536 6 Y HA 0.280 4.829 4.550 -0.000 0.000 0.347 6 Y C -0.198 175.721 175.900 0.032 0.000 1.000 6 Y CA -1.051 57.056 58.100 0.011 0.000 1.051 6 Y CB 1.441 39.905 38.460 0.007 0.000 1.259 6 Y HN 0.576 nan 8.280 nan 0.000 0.468 7 D N -0.015 120.503 120.400 0.197 0.000 2.387 7 D HA 0.207 4.846 4.640 -0.000 0.000 0.255 7 D C 0.100 176.498 176.300 0.163 0.000 1.081 7 D CA -0.631 53.454 54.000 0.141 0.000 0.994 7 D CB 0.824 41.677 40.800 0.089 0.000 1.127 7 D HN 0.533 nan 8.370 nan 0.000 0.513 8 L N 0.012 121.318 121.223 0.138 0.000 2.821 8 L HA 0.055 4.395 4.340 -0.000 0.000 0.254 8 L C 0.260 177.193 176.870 0.104 0.000 1.151 8 L CA 0.582 55.505 54.840 0.138 0.000 0.937 8 L CB -0.551 41.578 42.059 0.116 0.000 1.141 8 L HN 0.371 nan 8.230 nan 0.000 0.425 9 D N -0.571 119.892 120.400 0.104 0.000 2.480 9 D HA 0.105 4.745 4.640 -0.000 0.000 0.243 9 D C 1.260 177.613 176.300 0.089 0.000 1.120 9 D CA 0.869 54.917 54.000 0.080 0.000 0.835 9 D CB 1.400 42.239 40.800 0.065 0.000 1.204 9 D HN 0.257 nan 8.370 nan 0.000 0.513 10 G N 2.110 110.990 108.800 0.133 0.000 2.207 10 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 10 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 10 G C -0.332 174.708 174.900 0.234 0.000 1.053 10 G CA -0.488 44.702 45.100 0.150 0.000 0.764 10 G HN 0.121 nan 8.290 nan 0.000 0.495 11 N N 0.610 119.455 118.700 0.242 0.000 2.269 11 N HA 0.512 5.252 4.740 -0.000 0.000 0.304 11 N C 0.303 175.859 175.510 0.076 0.000 1.072 11 N CA 0.095 53.242 53.050 0.161 0.000 0.802 11 N CB 1.530 40.066 38.487 0.081 0.000 1.348 11 N HN 0.432 nan 8.380 nan 0.000 0.484 12 T N -1.992 112.534 114.554 -0.046 0.000 2.734 12 T HA -0.030 4.320 4.350 -0.000 0.000 0.269 12 T C 0.355 174.949 174.700 -0.178 0.000 0.964 12 T CA -0.182 61.751 62.100 -0.278 0.000 1.226 12 T CB -0.453 68.276 68.868 -0.233 0.000 0.910 12 T HN 0.377 nan 8.240 nan 0.000 0.534 13 D N 2.920 123.208 120.400 -0.188 0.000 2.870 13 D HA 0.435 5.075 4.640 -0.000 0.000 0.241 13 D C 1.275 177.506 176.300 -0.114 0.000 1.234 13 D CA 0.927 54.867 54.000 -0.101 0.000 0.844 13 D CB -0.841 39.930 40.800 -0.049 0.000 1.051 13 D HN 1.051 nan 8.370 nan 0.000 0.469 14 G N 0.933 109.650 108.800 -0.138 0.000 2.484 14 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.225 14 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.225 14 G C -0.751 174.059 174.900 -0.149 0.000 1.250 14 G CA -0.192 44.838 45.100 -0.117 0.000 0.926 14 G HN 0.608 nan 8.290 nan 0.000 0.581 15 E N -2.616 117.516 120.200 -0.112 0.000 2.393 15 E HA 0.557 4.907 4.350 -0.000 0.000 0.282 15 E C -1.361 175.188 176.600 -0.085 0.000 1.096 15 E CA -0.961 55.371 56.400 -0.113 0.000 0.866 15 E CB 1.307 30.937 29.700 -0.117 0.000 1.232 15 E HN 1.249 nan 8.360 nan 0.000 0.431 16 V N 0.479 120.341 119.914 -0.088 0.000 3.141 16 V HA 0.347 4.467 4.120 -0.000 0.000 0.312 16 V C -0.723 175.313 176.094 -0.097 0.000 1.157 16 V CA -1.050 61.203 62.300 -0.078 0.000 1.041 16 V CB 2.009 33.792 31.823 -0.067 0.000 1.071 16 V HN 0.740 nan 8.190 nan 0.000 0.441 17 D N 1.934 122.280 120.400 -0.089 0.000 2.424 17 D HA 0.230 4.870 4.640 -0.000 0.000 0.244 17 D C -0.282 175.929 176.300 -0.148 0.000 1.134 17 D CA -0.112 53.827 54.000 -0.102 0.000 0.881 17 D CB 1.935 42.692 40.800 -0.072 0.000 1.191 17 D HN 0.335 nan 8.370 nan 0.000 0.445 18 L N 4.948 126.055 121.223 -0.193 0.000 2.313 18 L HA 0.235 4.575 4.340 -0.000 0.000 0.282 18 L C -2.156 174.583 176.870 -0.219 0.000 1.092 18 L CA -1.141 53.505 54.840 -0.323 0.000 0.831 18 L CB 0.479 42.308 42.059 -0.383 0.000 1.159 18 L HN 0.149 nan 8.230 nan 0.000 0.442 19 P HA -0.007 nan 4.420 nan 0.000 0.269 19 P C -0.338 177.023 177.300 0.103 0.000 1.211 19 P CA -0.068 63.031 63.100 -0.003 0.000 0.781 19 P CB 0.658 32.398 31.700 0.068 0.000 0.877 20 D N 0.611 121.061 120.400 0.082 0.000 2.221 20 D HA -0.126 4.514 4.640 -0.000 0.000 0.204 20 D C 1.763 178.128 176.300 0.107 0.000 0.982 20 D CA 1.267 55.315 54.000 0.079 0.000 0.857 20 D CB -0.605 40.220 40.800 0.042 0.000 0.934 20 D HN 0.255 nan 8.370 nan 0.000 0.475 21 V N -1.331 118.661 119.914 0.130 0.000 2.568 21 V HA -0.215 3.905 4.120 -0.000 0.000 0.253 21 V C 1.964 178.049 176.094 -0.015 0.000 1.072 21 V CA 1.212 63.533 62.300 0.036 0.000 1.084 21 V CB -1.212 30.592 31.823 -0.031 0.000 0.676 21 V HN -0.051 nan 8.190 nan 0.000 0.469 22 F N 1.003 120.926 119.950 -0.045 0.000 2.699 22 F HA 0.144 4.671 4.527 -0.000 0.000 0.298 22 F C 2.206 177.989 175.800 -0.028 0.000 1.154 22 F CA 0.987 58.960 58.000 -0.044 0.000 1.457 22 F CB -0.512 38.442 39.000 -0.076 0.000 1.106 22 F HN 0.259 nan 8.300 nan 0.000 0.585 23 E N -0.734 119.543 120.200 0.129 0.000 2.444 23 E HA 0.057 4.407 4.350 -0.000 0.000 0.191 23 E C 0.216 176.836 176.600 0.032 0.000 1.041 23 E CA -0.053 56.389 56.400 0.070 0.000 0.883 23 E CB 0.169 29.902 29.700 0.056 0.000 1.024 23 E HN 0.080 nan 8.360 nan 0.000 0.470 24 T N 3.717 118.277 114.554 0.010 0.000 2.884 24 T HA 0.118 4.468 4.350 -0.000 0.000 0.298 24 T C -2.224 172.471 174.700 -0.008 0.000 0.998 24 T CA -1.237 60.857 62.100 -0.011 0.000 1.124 24 T CB 0.843 69.688 68.868 -0.039 0.000 0.931 24 T HN 0.051 nan 8.240 nan 0.000 0.531 25 P HA 0.104 nan 4.420 nan 0.000 0.267 25 P C -0.347 176.949 177.300 -0.007 0.000 1.209 25 P CA -0.278 62.821 63.100 -0.001 0.000 0.763 25 P CB 0.316 32.016 31.700 0.000 0.000 0.816 26 V N 5.290 125.202 119.914 -0.003 0.000 2.599 26 V HA 0.049 4.169 4.120 -0.000 0.000 0.300 26 V C 1.225 177.316 176.094 -0.004 0.000 1.034 26 V CA 0.535 62.831 62.300 -0.006 0.000 1.115 26 V CB -0.527 31.298 31.823 0.003 0.000 0.934 26 V HN 0.588 nan 8.190 nan 0.000 0.485 27 R N 2.818 123.313 120.500 -0.008 0.000 2.721 27 R HA 0.246 4.586 4.340 -0.000 0.000 0.272 27 R C 1.349 177.645 176.300 -0.006 0.000 1.721 27 R CA 0.413 56.509 56.100 -0.006 0.000 1.325 27 R CB 1.029 31.325 30.300 -0.007 0.000 1.271 27 R HN 0.924 nan 8.270 nan 0.000 0.556 28 S N 1.657 117.355 115.700 -0.003 0.000 2.387 28 S HA -0.282 4.188 4.470 -0.000 0.000 0.230 28 S C 1.526 176.124 174.600 -0.003 0.000 1.035 28 S CA 1.894 60.093 58.200 -0.002 0.000 1.014 28 S CB -0.269 62.931 63.200 0.001 0.000 0.836 28 S HN 0.786 nan 8.310 nan 0.000 0.466 29 D N 1.595 121.993 120.400 -0.003 0.000 2.158 29 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 29 D C 1.864 178.162 176.300 -0.004 0.000 0.995 29 D CA 1.431 55.430 54.000 -0.003 0.000 0.846 29 D CB -0.468 40.331 40.800 -0.002 0.000 0.941 29 D HN 0.521 nan 8.370 nan 0.000 0.456 30 L N -0.337 120.882 121.223 -0.005 0.000 2.102 30 L HA 0.078 4.418 4.340 -0.000 0.000 0.202 30 L C 2.701 179.566 176.870 -0.008 0.000 1.076 30 L CA 0.421 55.257 54.840 -0.007 0.000 0.761 30 L CB -0.310 41.744 42.059 -0.009 0.000 0.921 30 L HN 0.097 nan 8.230 nan 0.000 0.444 31 I N 0.226 120.791 120.570 -0.009 0.000 2.151 31 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 31 I C 2.575 178.688 176.117 -0.007 0.000 1.080 31 I CA 1.733 63.027 61.300 -0.010 0.000 1.339 31 I CB -0.847 37.147 38.000 -0.010 0.000 1.039 31 I HN 0.302 nan 8.210 nan 0.000 0.409 32 G N 0.512 109.310 108.800 -0.005 0.000 2.422 32 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 32 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 32 G C 1.696 176.594 174.900 -0.003 0.000 1.146 32 G CA 0.838 45.936 45.100 -0.003 0.000 0.769 32 G HN 0.334 nan 8.290 nan 0.000 0.547 33 K N 0.568 120.967 120.400 -0.003 0.000 2.026 33 K HA 0.041 4.361 4.320 -0.000 0.000 0.208 33 K C 2.811 179.410 176.600 -0.002 0.000 1.048 33 K CA 1.313 57.599 56.287 -0.002 0.000 0.929 33 K CB -0.373 32.125 32.500 -0.003 0.000 0.713 33 K HN 0.173 nan 8.250 nan 0.000 0.439 34 A N 0.752 123.570 122.820 -0.004 0.000 1.892 34 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 34 A C 2.286 179.868 177.584 -0.003 0.000 1.188 34 A CA 1.993 54.027 52.037 -0.004 0.000 0.631 34 A CB -0.855 18.141 19.000 -0.007 0.000 0.822 34 A HN 0.206 nan 8.150 nan 0.000 0.447 35 V N -0.378 119.534 119.914 -0.003 0.000 2.307 35 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 35 V C 2.659 178.753 176.094 0.000 0.000 1.045 35 V CA 2.233 64.532 62.300 -0.002 0.000 1.024 35 V CB -0.752 31.070 31.823 -0.002 0.000 0.651 35 V HN 0.522 nan 8.190 nan 0.000 0.449 36 R N -0.249 120.252 120.500 0.000 0.000 2.096 36 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 36 R C 2.394 178.696 176.300 0.003 0.000 1.127 36 R CA 1.453 57.555 56.100 0.002 0.000 0.968 36 R CB -0.521 29.780 30.300 0.002 0.000 0.861 36 R HN 0.543 nan 8.270 nan 0.000 0.440 37 A N 0.845 123.666 122.820 0.002 0.000 1.933 37 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 37 A C 2.290 179.876 177.584 0.004 0.000 1.175 37 A CA 1.674 53.713 52.037 0.003 0.000 0.628 37 A CB -0.504 18.497 19.000 0.002 0.000 0.814 37 A HN 0.420 nan 8.150 nan 0.000 0.444 38 A N -0.711 122.111 122.820 0.003 0.000 1.873 38 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 38 A C 2.137 179.724 177.584 0.006 0.000 1.186 38 A CA 1.570 53.609 52.037 0.004 0.000 0.616 38 A CB -0.561 18.440 19.000 0.002 0.000 0.823 38 A HN 0.629 nan 8.150 nan 0.000 0.442 39 Q N -0.641 119.163 119.800 0.005 0.000 2.050 39 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 39 Q C 2.429 178.435 176.000 0.010 0.000 0.980 39 Q CA 1.411 57.218 55.803 0.006 0.000 0.840 39 Q CB -0.379 28.362 28.738 0.005 0.000 0.898 39 Q HN 0.673 nan 8.270 nan 0.000 0.424 40 A N 1.498 124.325 122.820 0.011 0.000 1.933 40 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 40 A C 1.732 179.326 177.584 0.018 0.000 1.175 40 A CA 1.353 53.400 52.037 0.016 0.000 0.628 40 A CB -0.477 18.532 19.000 0.016 0.000 0.814 40 A HN 0.297 nan 8.150 nan 0.000 0.444 41 N N 0.260 118.969 118.700 0.014 0.000 2.272 41 N HA -0.179 4.561 4.740 -0.000 0.000 0.185 41 N C 1.588 177.107 175.510 0.016 0.000 1.014 41 N CA 1.633 54.691 53.050 0.014 0.000 0.870 41 N CB -0.350 38.142 38.487 0.010 0.000 0.975 41 N HN 0.815 nan 8.380 nan 0.000 0.433 42 R N -0.281 120.228 120.500 0.015 0.000 2.334 42 R HA 0.238 4.578 4.340 -0.000 0.000 0.216 42 R C -0.002 176.309 176.300 0.018 0.000 0.905 42 R CA -0.170 55.938 56.100 0.014 0.000 1.064 42 R CB 0.165 30.471 30.300 0.010 0.000 1.046 42 R HN -0.223 nan 8.270 nan 0.000 0.508 43 K N 2.360 122.774 120.400 0.024 0.000 2.350 43 K HA 0.094 4.414 4.320 -0.000 0.000 0.279 43 K C -0.298 176.331 176.600 0.049 0.000 1.027 43 K CA 0.077 56.383 56.287 0.032 0.000 0.969 43 K CB 0.921 33.448 32.500 0.045 0.000 0.954 43 K HN 0.204 nan 8.250 nan 0.000 0.474 44 Q N 1.237 121.067 119.800 0.049 0.000 2.312 44 Q HA 0.157 4.497 4.340 -0.000 0.000 0.236 44 Q C -0.505 175.579 176.000 0.140 0.000 0.965 44 Q CA -0.509 55.335 55.803 0.068 0.000 0.894 44 Q CB 0.858 29.622 28.738 0.045 0.000 1.225 44 Q HN 0.468 nan 8.270 nan 0.000 0.478 45 D N 1.042 121.518 120.400 0.127 0.000 2.302 45 D HA 0.213 4.853 4.640 -0.000 0.000 0.248 45 D C -0.742 175.700 176.300 0.236 0.000 1.094 45 D CA 0.334 54.424 54.000 0.150 0.000 0.897 45 D CB 0.659 41.496 40.800 0.061 0.000 1.200 45 D HN 0.412 nan 8.370 nan 0.000 0.429 46 Y N -1.323 118.978 120.300 0.002 0.000 2.669 46 Y HA 0.756 5.306 4.550 -0.000 0.000 0.335 46 Y C -0.136 175.765 175.900 0.001 0.000 1.116 46 Y CA -1.177 56.924 58.100 0.002 0.000 1.081 46 Y CB 1.818 40.279 38.460 0.002 0.000 1.297 46 Y HN 0.469 nan 8.280 nan 0.000 0.484 47 G N 0.149 109.003 108.800 0.090 0.000 2.355 47 G HA2 0.432 4.392 3.960 -0.000 0.000 0.296 47 G HA3 0.432 4.392 3.960 -0.000 0.000 0.296 47 G C -1.620 173.308 174.900 0.047 0.000 1.507 47 G CA -0.586 44.499 45.100 -0.025 0.000 0.823 47 G HN 1.093 nan 8.290 nan 0.000 0.569 48 S N -0.087 115.624 115.700 0.019 0.000 2.669 48 S HA 0.581 5.051 4.470 -0.000 0.000 0.270 48 S C -0.100 174.509 174.600 0.016 0.000 1.225 48 S CA -0.545 57.672 58.200 0.029 0.000 0.991 48 S CB 1.753 64.963 63.200 0.017 0.000 0.987 48 S HN 0.686 nan 8.310 nan 0.000 0.552 49 D N 0.464 120.881 120.400 0.027 0.000 2.450 49 D HA 0.023 4.663 4.640 -0.000 0.000 0.247 49 D C 1.008 177.311 176.300 0.006 0.000 1.162 49 D CA 0.159 54.181 54.000 0.038 0.000 0.879 49 D CB 0.580 41.418 40.800 0.064 0.000 1.163 49 D HN 0.603 nan 8.370 nan 0.000 0.472 50 E N 2.806 122.990 120.200 -0.026 0.000 2.267 50 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 50 E C 0.589 176.999 176.600 -0.316 0.000 0.998 50 E CA 1.000 57.298 56.400 -0.170 0.000 0.830 50 E CB 0.075 29.640 29.700 -0.225 0.000 0.751 50 E HN 0.662 nan 8.360 nan 0.000 0.491 51 Y N -0.511 119.785 120.300 -0.006 0.000 2.481 51 Y HA 0.298 4.848 4.550 -0.000 0.000 0.247 51 Y C 0.747 176.642 175.900 -0.009 0.000 1.151 51 Y CA -0.425 57.671 58.100 -0.008 0.000 1.238 51 Y CB 0.728 39.184 38.460 -0.006 0.000 1.179 51 Y HN -0.152 nan 8.280 nan 0.000 0.524 52 A N 0.559 123.439 122.820 0.099 0.000 2.566 52 A HA 0.344 4.664 4.320 -0.000 0.000 0.245 52 A C 1.655 179.265 177.584 0.042 0.000 1.056 52 A CA 1.228 53.302 52.037 0.062 0.000 0.757 52 A CB -0.847 18.174 19.000 0.034 0.000 0.979 52 A HN 0.932 nan 8.150 nan 0.000 0.508 53 G N 1.306 110.130 108.800 0.041 0.000 2.284 53 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.247 53 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.247 53 G C 0.753 175.673 174.900 0.032 0.000 1.012 53 G CA 0.611 45.725 45.100 0.023 0.000 0.618 53 G HN 0.896 nan 8.290 nan 0.000 0.521 54 L N 0.672 121.935 121.223 0.067 0.000 2.558 54 L HA 0.247 4.587 4.340 -0.000 0.000 0.225 54 L C 1.778 178.702 176.870 0.090 0.000 1.128 54 L CA -0.057 54.837 54.840 0.089 0.000 0.868 54 L CB 0.008 42.158 42.059 0.152 0.000 1.006 54 L HN 0.126 nan 8.230 nan 0.000 0.454 55 R N 0.911 121.453 120.500 0.071 0.000 4.154 55 R HA 0.152 4.492 4.340 -0.000 0.000 0.186 55 R C -0.176 176.131 176.300 0.011 0.000 1.750 55 R CA 0.146 56.264 56.100 0.029 0.000 1.431 55 R CB -0.432 29.879 30.300 0.019 0.000 1.383 55 R HN -0.001 nan 8.270 nan 0.000 0.788 56 T N 0.318 114.878 114.554 0.009 0.000 3.003 56 T HA 0.195 4.545 4.350 -0.000 0.000 0.354 56 T C -2.615 172.082 174.700 -0.005 0.000 1.651 56 T CA -0.973 61.126 62.100 -0.001 0.000 1.103 56 T CB 1.749 70.614 68.868 -0.004 0.000 1.450 56 T HN 0.184 nan 8.240 nan 0.000 0.484 57 P HA 0.453 nan 4.420 nan 0.000 0.248 57 P C 0.192 177.477 177.300 -0.026 0.000 1.708 57 P CA -0.232 62.861 63.100 -0.012 0.000 1.062 57 P CB -0.353 31.343 31.700 -0.007 0.000 1.562 58 A N 0.605 123.403 122.820 -0.037 0.000 2.547 58 A HA 0.160 4.479 4.320 -0.000 0.000 0.233 58 A C 0.244 177.772 177.584 -0.092 0.000 1.067 58 A CA 0.469 52.464 52.037 -0.070 0.000 0.763 58 A CB 0.072 19.030 19.000 -0.070 0.000 1.007 58 A HN 0.380 nan 8.150 nan 0.000 0.506 59 E N 0.646 120.747 120.200 -0.165 0.000 2.354 59 E HA 0.395 4.745 4.350 -0.000 0.000 0.283 59 E C -0.964 175.415 176.600 -0.368 0.000 0.938 59 E CA -0.417 55.873 56.400 -0.183 0.000 0.777 59 E CB 1.725 31.358 29.700 -0.110 0.000 1.222 59 E HN 0.711 nan 8.360 nan 0.000 0.423 60 S N 2.820 118.356 115.700 -0.274 0.000 2.580 60 S HA 0.268 4.738 4.470 -0.000 0.000 0.274 60 S C 0.255 174.679 174.600 -0.294 0.000 1.329 60 S CA -0.338 57.666 58.200 -0.326 0.000 1.036 60 S CB 0.263 63.383 63.200 -0.132 0.000 0.919 60 S HN 0.508 nan 8.310 nan 0.000 0.515 61 F N 3.219 123.114 119.950 -0.092 0.000 2.692 61 F HA 0.281 4.808 4.527 -0.000 0.000 0.303 61 F C 1.825 177.512 175.800 -0.190 0.000 1.114 61 F CA 0.112 58.047 58.000 -0.109 0.000 1.361 61 F CB -0.401 38.551 39.000 -0.080 0.000 1.063 61 F HN 0.974 nan 8.300 nan 0.000 0.550 62 G N 0.506 109.192 108.800 -0.190 0.000 2.552 62 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.265 62 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.265 62 G C -0.225 174.306 174.900 -0.616 0.000 1.234 62 G CA -0.360 44.480 45.100 -0.432 0.000 0.944 62 G HN 0.223 nan 8.290 nan 0.000 0.568 63 S N 0.328 115.857 115.700 -0.285 0.000 2.578 63 S HA 0.683 5.153 4.470 -0.000 0.000 0.283 63 S C 1.106 175.693 174.600 -0.022 0.000 1.195 63 S CA 0.970 59.133 58.200 -0.061 0.000 1.050 63 S CB 1.356 64.615 63.200 0.098 0.000 1.012 63 S HN 2.380 nan 8.310 nan 0.000 0.511 64 G N 2.353 111.157 108.800 0.007 0.000 3.514 64 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.197 64 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.197 64 G C 0.508 175.406 174.900 -0.003 0.000 1.098 64 G CA -0.254 44.845 45.100 -0.001 0.000 0.884 64 G HN 0.659 nan 8.290 nan 0.000 0.433 65 R N 1.368 121.868 120.500 0.000 0.000 2.426 65 R HA 0.501 4.841 4.340 -0.000 0.000 0.263 65 R C 1.409 177.725 176.300 0.027 0.000 0.961 65 R CA 0.678 56.778 56.100 -0.001 0.000 1.086 65 R CB 0.073 30.361 30.300 -0.021 0.000 1.186 65 R HN 1.447 nan 8.270 nan 0.000 0.537 66 G N 1.012 109.834 108.800 0.038 0.000 2.249 66 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.273 66 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.273 66 G C -0.386 174.551 174.900 0.062 0.000 1.036 66 G CA 0.447 45.575 45.100 0.047 0.000 0.824 66 G HN 0.540 nan 8.290 nan 0.000 0.504 67 Q N -1.146 118.704 119.800 0.084 0.000 2.496 67 Q HA 0.757 5.097 4.340 -0.000 0.000 0.286 67 Q C 0.196 176.280 176.000 0.141 0.000 1.103 67 Q CA -0.509 55.352 55.803 0.096 0.000 0.813 67 Q CB 1.869 30.669 28.738 0.103 0.000 1.444 67 Q HN 0.763 nan 8.270 nan 0.000 0.443 68 A N 0.354 123.249 122.820 0.125 0.000 2.388 68 A HA 0.186 4.506 4.320 -0.000 0.000 0.257 68 A C -0.648 177.060 177.584 0.208 0.000 1.095 68 A CA -0.213 51.920 52.037 0.160 0.000 0.791 68 A CB -0.077 18.969 19.000 0.076 0.000 1.029 68 A HN 0.725 nan 8.150 nan 0.000 0.489 69 H N 1.674 120.746 119.070 0.004 0.000 3.629 69 H HA 0.245 4.801 4.556 -0.000 0.000 0.245 69 H C -0.633 174.674 175.328 -0.035 0.000 1.599 69 H CA -0.282 55.760 56.048 -0.010 0.000 1.557 69 H CB -0.426 29.334 29.762 -0.004 0.000 1.823 69 H HN 0.281 nan 8.280 nan 0.000 0.614 70 V N 4.095 124.036 119.914 0.044 0.000 2.555 70 V HA 0.204 4.324 4.120 -0.000 0.000 0.302 70 V C -2.043 173.999 176.094 -0.087 0.000 1.038 70 V CA -2.314 59.978 62.300 -0.013 0.000 0.887 70 V CB 2.082 33.898 31.823 -0.012 0.000 0.991 70 V HN 0.450 nan 8.190 nan 0.000 0.434 71 P HA 0.281 nan 4.420 nan 0.000 0.267 71 P C -0.772 176.428 177.300 -0.166 0.000 1.205 71 P CA 0.041 63.056 63.100 -0.141 0.000 0.765 71 P CB 0.473 32.120 31.700 -0.088 0.000 0.828 72 K N 2.234 122.473 120.400 -0.267 0.000 2.435 72 K HA 0.617 4.937 4.320 -0.000 0.000 0.251 72 K C -0.991 175.501 176.600 -0.179 0.000 0.954 72 K CA -0.799 55.355 56.287 -0.221 0.000 0.820 72 K CB 2.024 34.366 32.500 -0.263 0.000 1.292 72 K HN 0.209 nan 8.250 nan 0.000 0.436 73 Q N 1.345 121.097 119.800 -0.079 0.000 2.268 73 Q HA 0.205 4.545 4.340 -0.000 0.000 0.266 73 Q C -1.477 174.528 176.000 0.008 0.000 1.006 73 Q CA -0.052 55.733 55.803 -0.030 0.000 0.824 73 Q CB 1.370 30.091 28.738 -0.028 0.000 1.306 73 Q HN 0.623 nan 8.270 nan 0.000 0.424 74 D N 3.087 123.510 120.400 0.038 0.000 3.077 74 D HA -0.218 4.422 4.640 -0.000 0.000 0.217 74 D C 0.676 177.006 176.300 0.049 0.000 1.162 74 D CA 2.760 56.785 54.000 0.043 0.000 0.943 74 D CB -0.969 39.846 40.800 0.024 0.000 1.122 74 D HN 1.129 nan 8.370 nan 0.000 0.413 75 G N -1.567 107.272 108.800 0.065 0.000 2.213 75 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.226 75 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.226 75 G C 0.377 175.300 174.900 0.039 0.000 0.992 75 G CA 0.275 45.417 45.100 0.071 0.000 0.632 75 G HN 0.427 nan 8.290 nan 0.000 0.511 76 R N 1.006 121.516 120.500 0.017 0.000 2.486 76 R HA 0.778 5.118 4.340 -0.000 0.000 0.286 76 R C 0.492 176.781 176.300 -0.018 0.000 0.999 76 R CA 0.470 56.572 56.100 0.003 0.000 0.993 76 R CB 1.206 31.507 30.300 0.003 0.000 1.084 76 R HN 0.682 nan 8.270 nan 0.000 0.487 77 A N 3.031 125.840 122.820 -0.019 0.000 2.320 77 A HA 0.618 4.938 4.320 -0.000 0.000 0.287 77 A C -0.319 177.247 177.584 -0.031 0.000 1.181 77 A CA -0.239 51.777 52.037 -0.035 0.000 0.831 77 A CB 0.381 19.366 19.000 -0.026 0.000 1.102 77 A HN 0.504 nan 8.150 nan 0.000 0.513 78 R N 0.187 120.662 120.500 -0.041 0.000 2.939 78 R HA 0.696 5.036 4.340 -0.000 0.000 0.254 78 R C 1.178 177.460 176.300 -0.030 0.000 1.123 78 R CA -0.186 55.896 56.100 -0.030 0.000 1.020 78 R CB 0.592 30.875 30.300 -0.028 0.000 1.206 78 R HN 0.960 nan 8.270 nan 0.000 0.491 79 R N -0.905 119.583 120.500 -0.020 0.000 1.227 79 R HA -0.240 4.099 4.340 -0.000 0.000 0.022 79 R C -0.156 176.128 176.300 -0.026 0.000 0.961 79 R CA 2.032 58.121 56.100 -0.019 0.000 1.953 79 R CB -1.872 28.416 30.300 -0.019 0.000 0.169 79 R HN 0.520 nan 8.270 nan 0.000 0.722 80 V N -0.028 119.868 119.914 -0.030 0.000 2.872 80 V HA -0.017 4.103 4.120 -0.000 0.000 0.302 80 V C -1.496 174.578 176.094 -0.034 0.000 1.166 80 V CA 0.180 62.460 62.300 -0.034 0.000 1.298 80 V CB 0.404 32.209 31.823 -0.030 0.000 0.894 80 V HN 0.377 nan 8.190 nan 0.000 0.509 81 P HA -0.186 nan 4.420 nan 0.000 0.217 81 P C 1.655 178.936 177.300 -0.031 0.000 1.148 81 P CA 1.813 64.885 63.100 -0.046 0.000 0.828 81 P CB -0.018 31.641 31.700 -0.069 0.000 0.783 82 Q N -0.812 118.972 119.800 -0.026 0.000 2.432 82 Q HA 0.091 4.431 4.340 -0.000 0.000 0.205 82 Q C 0.553 176.545 176.000 -0.013 0.000 0.945 82 Q CA 0.552 56.345 55.803 -0.017 0.000 0.924 82 Q CB -0.338 28.391 28.738 -0.014 0.000 1.016 82 Q HN 0.054 nan 8.270 nan 0.000 0.503 83 A N 1.460 124.271 122.820 -0.015 0.000 2.290 83 A HA 0.514 4.834 4.320 -0.000 0.000 0.310 83 A C -0.048 177.530 177.584 -0.010 0.000 1.202 83 A CA -0.648 51.382 52.037 -0.012 0.000 0.837 83 A CB 1.099 20.089 19.000 -0.016 0.000 1.139 83 A HN 0.094 nan 8.150 nan 0.000 0.509 84 V N 4.048 123.958 119.914 -0.006 0.000 2.752 84 V HA -0.024 4.095 4.120 -0.000 0.000 0.306 84 V C 0.865 176.956 176.094 -0.005 0.000 1.099 84 V CA 0.936 63.234 62.300 -0.004 0.000 1.240 84 V CB 0.003 31.825 31.823 -0.001 0.000 0.887 84 V HN 1.063 nan 8.190 nan 0.000 0.499 85 K N 0.679 121.077 120.400 -0.003 0.000 3.512 85 K HA -0.150 4.170 4.320 -0.000 0.000 0.309 85 K C 0.579 177.177 176.600 -0.003 0.000 1.350 85 K CA 1.148 57.435 56.287 -0.001 0.000 0.960 85 K CB -1.834 30.666 32.500 -0.001 0.000 1.290 85 K HN 1.068 nan 8.250 nan 0.000 0.454 86 G N 1.248 110.043 108.800 -0.008 0.000 2.528 86 G HA2 0.410 4.370 3.960 -0.000 0.000 0.289 86 G HA3 0.410 4.370 3.960 -0.000 0.000 0.289 86 G C 0.196 175.087 174.900 -0.015 0.000 1.192 86 G CA -0.207 44.885 45.100 -0.013 0.000 0.921 86 G HN 0.352 nan 8.290 nan 0.000 0.512 87 R N -0.894 119.594 120.500 -0.021 0.000 2.756 87 R HA 0.287 4.627 4.340 -0.000 0.000 0.264 87 R C 0.101 176.376 176.300 -0.042 0.000 1.026 87 R CA -0.013 56.070 56.100 -0.029 0.000 1.121 87 R CB 0.357 30.632 30.300 -0.042 0.000 0.999 87 R HN 0.271 nan 8.270 nan 0.000 0.449 88 S N 1.256 116.930 115.700 -0.042 0.000 2.489 88 S HA 0.329 4.799 4.470 -0.000 0.000 0.277 88 S C 1.158 175.706 174.600 -0.088 0.000 1.230 88 S CA -0.029 58.143 58.200 -0.046 0.000 1.053 88 S CB 1.033 64.219 63.200 -0.023 0.000 0.955 88 S HN 0.736 nan 8.310 nan 0.000 0.488 89 A N 4.937 127.684 122.820 -0.122 0.000 1.837 89 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 89 A C 0.716 178.074 177.584 -0.376 0.000 1.210 89 A CA 1.364 53.237 52.037 -0.273 0.000 0.632 89 A CB -0.619 18.216 19.000 -0.275 0.000 0.843 89 A HN 0.911 nan 8.150 nan 0.000 0.448 90 H N -0.189 118.866 119.070 -0.026 0.000 2.530 90 H HA 0.403 4.959 4.556 -0.000 0.000 0.246 90 H C -2.460 172.848 175.328 -0.034 0.000 1.346 90 H CA -1.699 54.329 56.048 -0.033 0.000 1.424 90 H CB 0.252 29.997 29.762 -0.029 0.000 1.445 90 H HN 0.494 nan 8.280 nan 0.000 0.511 91 P HA 0.359 nan 4.420 nan 0.000 0.284 91 P C -2.813 174.468 177.300 -0.032 0.000 1.287 91 P CA -2.014 61.091 63.100 0.008 0.000 0.824 91 P CB 0.882 32.576 31.700 -0.011 0.000 1.180 92 P HA 0.188 nan 4.420 nan 0.000 0.267 92 P C -0.584 176.581 177.300 -0.224 0.000 1.205 92 P CA 0.448 63.414 63.100 -0.222 0.000 0.765 92 P CB 0.218 31.759 31.700 -0.264 0.000 0.828 93 K N 1.820 122.073 120.400 -0.245 0.000 2.270 93 K HA 0.299 4.619 4.320 -0.000 0.000 0.255 93 K C 0.953 177.445 176.600 -0.179 0.000 0.936 93 K CA -0.587 55.600 56.287 -0.167 0.000 0.809 93 K CB 1.335 33.772 32.500 -0.105 0.000 1.131 93 K HN 0.189 nan 8.250 nan 0.000 0.427 94 T N 1.775 116.260 114.554 -0.115 0.000 2.915 94 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 94 T C 0.866 175.533 174.700 -0.054 0.000 1.071 94 T CA 1.470 63.527 62.100 -0.072 0.000 1.132 94 T CB -0.023 68.829 68.868 -0.027 0.000 0.878 94 T HN 0.526 nan 8.240 nan 0.000 0.479 95 E N 1.129 121.296 120.200 -0.055 0.000 2.409 95 E HA 0.054 4.404 4.350 -0.000 0.000 0.198 95 E C 0.861 177.435 176.600 -0.044 0.000 1.024 95 E CA 0.364 56.739 56.400 -0.041 0.000 0.861 95 E CB -0.072 29.604 29.700 -0.039 0.000 0.788 95 E HN 0.413 nan 8.360 nan 0.000 0.521 96 K N 1.459 121.821 120.400 -0.064 0.000 2.414 96 K HA -0.031 4.289 4.320 -0.000 0.000 0.272 96 K C -0.464 176.114 176.600 -0.037 0.000 0.993 96 K CA -0.063 56.187 56.287 -0.062 0.000 0.964 96 K CB 0.479 32.919 32.500 -0.099 0.000 0.925 96 K HN -0.172 nan 8.250 nan 0.000 0.487 97 D N 3.222 123.606 120.400 -0.027 0.000 2.473 97 D HA 0.154 4.794 4.640 -0.000 0.000 0.226 97 D C -0.297 176.000 176.300 -0.006 0.000 1.089 97 D CA -0.275 53.717 54.000 -0.012 0.000 0.883 97 D CB 0.596 41.390 40.800 -0.011 0.000 1.029 97 D HN 0.464 nan 8.370 nan 0.000 0.517 98 R N 1.399 121.903 120.500 0.006 0.000 2.426 98 R HA 0.139 4.479 4.340 -0.000 0.000 0.263 98 R C 0.610 176.921 176.300 0.019 0.000 0.961 98 R CA -0.273 55.838 56.100 0.018 0.000 1.086 98 R CB 0.229 30.555 30.300 0.044 0.000 1.186 98 R HN 0.309 nan 8.270 nan 0.000 0.537 99 S N 0.274 115.981 115.700 0.011 0.000 2.541 99 S HA 0.485 4.955 4.470 -0.000 0.000 0.283 99 S C -0.034 174.570 174.600 0.006 0.000 1.196 99 S CA -0.805 57.401 58.200 0.010 0.000 1.062 99 S CB 1.222 64.427 63.200 0.008 0.000 1.009 99 S HN 0.096 nan 8.310 nan 0.000 0.502 100 L N 2.121 123.348 121.223 0.006 0.000 2.334 100 L HA 0.610 4.950 4.340 -0.000 0.000 0.273 100 L C -0.692 176.180 176.870 0.003 0.000 1.013 100 L CA -1.004 53.838 54.840 0.004 0.000 0.816 100 L CB 1.738 43.799 42.059 0.005 0.000 1.278 100 L HN 0.617 nan 8.230 nan 0.000 0.431 101 D N 1.821 122.222 120.400 0.001 0.000 2.326 101 D HA 0.740 5.380 4.640 -0.000 0.000 0.248 101 D C -1.089 175.211 176.300 0.000 0.000 1.001 101 D CA -0.220 53.780 54.000 0.001 0.000 0.961 101 D CB 2.419 43.219 40.800 -0.000 0.000 1.183 101 D HN 0.063 nan 8.370 nan 0.000 0.502 102 L N 1.757 122.980 121.223 -0.000 0.000 2.661 102 L HA 0.279 4.619 4.340 -0.000 0.000 0.263 102 L C -1.408 175.461 176.870 -0.001 0.000 0.956 102 L CA -0.526 54.314 54.840 -0.001 0.000 0.918 102 L CB 1.329 43.387 42.059 -0.001 0.000 1.280 102 L HN 0.178 nan 8.230 nan 0.000 0.416 103 N N 3.237 121.936 118.700 -0.001 0.000 2.294 103 N HA -0.036 4.704 4.740 -0.000 0.000 0.263 103 N C 0.783 176.292 175.510 -0.002 0.000 1.281 103 N CA 0.259 53.308 53.050 -0.001 0.000 0.846 103 N CB 0.492 38.977 38.487 -0.002 0.000 1.061 103 N HN 0.549 nan 8.380 nan 0.000 0.478 104 D N 2.485 122.885 120.400 -0.001 0.000 2.192 104 D HA -0.242 4.398 4.640 -0.000 0.000 0.189 104 D C 1.248 177.547 176.300 -0.002 0.000 1.007 104 D CA 1.629 55.629 54.000 -0.001 0.000 0.859 104 D CB 0.099 40.899 40.800 0.000 0.000 0.936 104 D HN 0.566 nan 8.370 nan 0.000 0.447 105 K N 0.444 120.843 120.400 -0.002 0.000 2.063 105 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 105 K C 2.178 178.775 176.600 -0.005 0.000 1.048 105 K CA 1.003 57.288 56.287 -0.003 0.000 0.928 105 K CB -0.144 32.354 32.500 -0.002 0.000 0.713 105 K HN 0.228 nan 8.250 nan 0.000 0.442 106 E N 0.912 121.110 120.200 -0.004 0.000 2.106 106 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 106 E C 2.230 178.826 176.600 -0.007 0.000 0.984 106 E CA 0.820 57.216 56.400 -0.005 0.000 0.806 106 E CB 0.159 29.857 29.700 -0.004 0.000 0.750 106 E HN 0.167 nan 8.360 nan 0.000 0.458 107 R N 0.236 120.732 120.500 -0.006 0.000 2.062 107 R HA -0.128 4.212 4.340 -0.000 0.000 0.229 107 R C 2.250 178.545 176.300 -0.009 0.000 1.128 107 R CA 1.494 57.590 56.100 -0.007 0.000 0.960 107 R CB -0.026 30.272 30.300 -0.004 0.000 0.855 107 R HN 0.187 nan 8.270 nan 0.000 0.432 108 Q N 0.483 120.278 119.800 -0.008 0.000 2.050 108 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 108 Q C 2.139 178.129 176.000 -0.016 0.000 0.980 108 Q CA 1.611 57.408 55.803 -0.010 0.000 0.840 108 Q CB -0.224 28.510 28.738 -0.007 0.000 0.898 108 Q HN 0.220 nan 8.270 nan 0.000 0.424 109 L N 0.653 121.868 121.223 -0.014 0.000 2.081 109 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 109 L C 2.048 178.903 176.870 -0.024 0.000 1.080 109 L CA 2.232 57.062 54.840 -0.018 0.000 0.754 109 L CB -0.757 41.295 42.059 -0.013 0.000 0.893 109 L HN 0.166 nan 8.230 nan 0.000 0.433 110 A N -1.619 121.189 122.820 -0.021 0.000 1.968 110 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 110 A C 2.220 179.785 177.584 -0.032 0.000 1.169 110 A CA 1.406 53.429 52.037 -0.023 0.000 0.638 110 A CB -0.854 18.137 19.000 -0.016 0.000 0.812 110 A HN 0.294 nan 8.150 nan 0.000 0.446 111 V N 0.482 120.376 119.914 -0.032 0.000 2.233 111 V HA -0.335 3.785 4.120 -0.000 0.000 0.247 111 V C 2.654 178.707 176.094 -0.068 0.000 1.050 111 V CA 2.441 64.717 62.300 -0.039 0.000 1.010 111 V CB -0.909 30.897 31.823 -0.029 0.000 0.637 111 V HN 0.574 nan 8.190 nan 0.000 0.444 112 R N 0.088 120.545 120.500 -0.072 0.000 2.080 112 R HA -0.177 4.163 4.340 -0.000 0.000 0.236 112 R C 2.625 178.851 176.300 -0.123 0.000 1.137 112 R CA 1.759 57.793 56.100 -0.109 0.000 0.943 112 R CB -0.844 29.411 30.300 -0.074 0.000 0.846 112 R HN 0.461 nan 8.270 nan 0.000 0.431 113 S N 0.151 115.805 115.700 -0.076 0.000 2.400 113 S HA -0.137 4.333 4.470 -0.000 0.000 0.232 113 S C 1.941 176.499 174.600 -0.069 0.000 1.025 113 S CA 1.180 59.343 58.200 -0.062 0.000 0.993 113 S CB -0.102 63.076 63.200 -0.036 0.000 0.808 113 S HN 0.471 nan 8.310 nan 0.000 0.478 114 A N 1.013 123.790 122.820 -0.071 0.000 1.874 114 A HA 0.148 4.468 4.320 -0.000 0.000 0.214 114 A C 2.018 179.544 177.584 -0.097 0.000 1.189 114 A CA 1.048 53.048 52.037 -0.061 0.000 0.615 114 A CB -0.812 18.161 19.000 -0.044 0.000 0.830 114 A HN 0.498 nan 8.150 nan 0.000 0.443 115 L N 0.031 121.156 121.223 -0.163 0.000 2.079 115 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 115 L C 2.733 179.321 176.870 -0.470 0.000 1.081 115 L CA 2.027 56.685 54.840 -0.304 0.000 0.752 115 L CB -1.064 40.742 42.059 -0.423 0.000 0.896 115 L HN 0.401 nan 8.230 nan 0.000 0.433 116 A N -0.998 121.614 122.820 -0.347 0.000 1.930 116 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 116 A C 2.339 179.896 177.584 -0.045 0.000 1.175 116 A CA 1.356 53.265 52.037 -0.213 0.000 0.627 116 A CB -0.901 18.030 19.000 -0.115 0.000 0.815 116 A HN 0.448 nan 8.150 nan 0.000 0.443 117 A N -0.637 122.160 122.820 -0.039 0.000 2.234 117 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 117 A C 1.973 179.580 177.584 0.038 0.000 1.167 117 A CA 1.882 53.925 52.037 0.009 0.000 0.698 117 A CB -0.999 18.003 19.000 0.003 0.000 0.779 117 A HN 0.452 nan 8.150 nan 0.000 0.475 118 T N -0.531 114.056 114.554 0.056 0.000 3.023 118 T HA 0.195 4.545 4.350 -0.000 0.000 0.266 118 T C 2.037 176.838 174.700 0.169 0.000 1.093 118 T CA 0.935 63.105 62.100 0.117 0.000 1.129 118 T CB -0.064 68.937 68.868 0.222 0.000 0.899 118 T HN 0.561 nan 8.240 nan 0.000 0.491 119 A N 1.519 124.470 122.820 0.219 0.000 1.930 119 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 119 A C 1.334 178.980 177.584 0.103 0.000 1.176 119 A CA 0.399 52.544 52.037 0.180 0.000 0.632 119 A CB -0.239 18.899 19.000 0.231 0.000 0.819 119 A HN 0.396 nan 8.150 nan 0.000 0.445 120 D N 0.888 121.343 120.400 0.092 0.000 2.342 120 D HA 0.332 4.972 4.640 -0.000 0.000 0.260 120 D C 1.095 177.452 176.300 0.094 0.000 1.278 120 D CA 0.525 54.572 54.000 0.079 0.000 0.910 120 D CB 1.046 41.885 40.800 0.065 0.000 1.079 120 D HN 0.196 nan 8.370 nan 0.000 0.496 121 A N 4.224 127.115 122.820 0.117 0.000 2.216 121 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 121 A C 1.590 179.311 177.584 0.228 0.000 1.160 121 A CA 0.844 53.001 52.037 0.199 0.000 0.725 121 A CB 0.091 19.224 19.000 0.220 0.000 0.784 121 A HN 0.604 nan 8.150 nan 0.000 0.472 122 D N -0.232 120.253 120.400 0.140 0.000 2.201 122 D HA 0.007 4.647 4.640 -0.000 0.000 0.209 122 D C 1.933 178.303 176.300 0.117 0.000 0.961 122 D CA 0.586 54.659 54.000 0.121 0.000 0.861 122 D CB -0.102 40.743 40.800 0.075 0.000 0.997 122 D HN 0.420 nan 8.370 nan 0.000 0.486 123 L N 1.170 122.449 121.223 0.093 0.000 2.042 123 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 123 L C 2.631 179.560 176.870 0.097 0.000 1.076 123 L CA 0.732 55.618 54.840 0.076 0.000 0.749 123 L CB -0.354 41.740 42.059 0.058 0.000 0.893 123 L HN -0.080 nan 8.230 nan 0.000 0.432 124 V N 0.046 120.022 119.914 0.104 0.000 2.332 124 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 124 V C 2.591 178.801 176.094 0.193 0.000 1.055 124 V CA 1.954 64.308 62.300 0.089 0.000 1.038 124 V CB -0.877 30.889 31.823 -0.096 0.000 0.651 124 V HN 0.514 nan 8.190 nan 0.000 0.450 125 A N -0.851 122.142 122.820 0.289 0.000 2.123 125 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 125 A C 1.877 179.565 177.584 0.173 0.000 1.152 125 A CA 1.214 53.465 52.037 0.357 0.000 0.728 125 A CB -0.342 18.884 19.000 0.377 0.000 0.814 125 A HN 0.510 nan 8.150 nan 0.000 0.464 126 D N -0.248 120.224 120.400 0.120 0.000 2.103 126 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 126 D C 2.018 178.340 176.300 0.036 0.000 0.978 126 D CA 0.977 55.017 54.000 0.066 0.000 0.829 126 D CB -0.316 40.516 40.800 0.053 0.000 0.981 126 D HN 0.443 nan 8.370 nan 0.000 0.464 127 R N -0.361 120.162 120.500 0.037 0.000 2.159 127 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 127 R C 1.237 177.466 176.300 -0.120 0.000 1.131 127 R CA 1.714 57.797 56.100 -0.027 0.000 0.982 127 R CB 0.069 30.373 30.300 0.007 0.000 0.868 127 R HN 0.335 nan 8.270 nan 0.000 0.453 128 G N -1.389 107.368 108.800 -0.073 0.000 2.617 128 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.197 128 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.197 128 G C -0.541 174.326 174.900 -0.056 0.000 1.017 128 G CA -0.010 45.033 45.100 -0.095 0.000 0.713 128 G HN 0.529 nan 8.290 nan 0.000 0.481 129 H N 2.425 121.502 119.070 0.012 0.000 3.209 129 H HA 0.285 4.841 4.556 -0.000 0.000 0.297 129 H C 0.133 175.570 175.328 0.183 0.000 0.936 129 H CA 0.801 56.846 56.048 -0.004 0.000 1.392 129 H CB 0.529 30.165 29.762 -0.209 0.000 1.349 129 H HN 0.125 nan 8.280 nan 0.000 0.568 130 E N 4.741 125.102 120.200 0.268 0.000 2.089 130 E HA 0.222 4.572 4.350 -0.000 0.000 0.284 130 E C -0.515 176.318 176.600 0.388 0.000 1.023 130 E CA -0.244 56.324 56.400 0.280 0.000 0.819 130 E CB 0.388 30.164 29.700 0.126 0.000 1.076 130 E HN 0.557 nan 8.360 nan 0.000 0.396 131 F N -0.613 119.356 119.950 0.033 0.000 2.713 131 F HA 0.499 5.026 4.527 -0.000 0.000 0.311 131 F C -1.221 174.585 175.800 0.010 0.000 1.141 131 F CA -1.315 56.696 58.000 0.017 0.000 0.939 131 F CB 1.505 40.507 39.000 0.004 0.000 1.325 131 F HN -0.058 nan 8.300 nan 0.000 0.453 132 D N 1.823 122.126 120.400 -0.162 0.000 2.408 132 D HA 0.463 5.103 4.640 -0.000 0.000 0.261 132 D C -0.893 175.298 176.300 -0.182 0.000 1.190 132 D CA -0.302 53.542 54.000 -0.261 0.000 0.910 132 D CB 1.290 42.022 40.800 -0.114 0.000 1.097 132 D HN 0.759 nan 8.370 nan 0.000 0.522 133 R N 1.328 121.657 120.500 -0.285 0.000 2.690 133 R HA 0.241 4.581 4.340 -0.000 0.000 0.269 133 R C -0.766 175.499 176.300 -0.059 0.000 1.037 133 R CA -0.460 55.597 56.100 -0.072 0.000 0.877 133 R CB 1.565 31.924 30.300 0.098 0.000 1.255 133 R HN 0.037 nan 8.270 nan 0.000 0.467 134 D N 0.754 121.159 120.400 0.009 0.000 2.566 134 D HA 0.027 4.667 4.640 -0.000 0.000 0.253 134 D C -0.272 176.073 176.300 0.075 0.000 0.992 134 D CA 0.718 54.734 54.000 0.026 0.000 0.940 134 D CB 0.311 41.119 40.800 0.014 0.000 1.095 134 D HN 0.459 nan 8.370 nan 0.000 0.480 135 E N 0.684 120.930 120.200 0.076 0.000 2.428 135 E HA 0.310 4.660 4.350 -0.000 0.000 0.257 135 E C -0.372 176.285 176.600 0.095 0.000 1.197 135 E CA 0.037 56.482 56.400 0.076 0.000 0.974 135 E CB 1.720 31.474 29.700 0.090 0.000 0.976 135 E HN -0.195 nan 8.360 nan 0.000 0.463 136 V N 1.655 121.605 119.914 0.059 0.000 2.782 136 V HA 0.093 4.213 4.120 -0.000 0.000 0.249 136 V C -2.536 173.569 176.094 0.019 0.000 1.793 136 V CA -1.226 61.101 62.300 0.044 0.000 0.874 136 V CB 2.078 33.947 31.823 0.075 0.000 1.347 136 V HN 0.606 nan 8.190 nan 0.000 0.465 137 P HA 0.247 nan 4.420 nan 0.000 0.274 137 P C -0.453 176.855 177.300 0.013 0.000 1.260 137 P CA 0.036 63.164 63.100 0.048 0.000 0.793 137 P CB 0.792 32.622 31.700 0.216 0.000 1.048 138 V N 1.036 120.944 119.914 -0.009 0.000 2.488 138 V HA 0.114 4.234 4.120 -0.000 0.000 0.277 138 V C 0.607 176.714 176.094 0.022 0.000 1.046 138 V CA -0.275 62.002 62.300 -0.038 0.000 0.986 138 V CB 1.078 32.808 31.823 -0.155 0.000 0.989 138 V HN 0.221 nan 8.190 nan 0.000 0.475 139 V N 6.181 126.152 119.914 0.094 0.000 2.398 139 V HA 0.527 4.647 4.120 -0.000 0.000 0.286 139 V C -0.056 176.128 176.094 0.150 0.000 1.026 139 V CA -0.355 62.002 62.300 0.095 0.000 0.868 139 V CB 1.800 33.643 31.823 0.034 0.000 0.982 139 V HN 0.640 nan 8.190 nan 0.000 0.443 140 V N 3.322 123.279 119.914 0.072 0.000 2.864 140 V HA 0.529 4.649 4.120 -0.000 0.000 0.314 140 V C 0.298 176.455 176.094 0.104 0.000 1.073 140 V CA -0.762 61.591 62.300 0.088 0.000 0.956 140 V CB 2.556 34.352 31.823 -0.046 0.000 1.023 140 V HN 0.974 nan 8.190 nan 0.000 0.435 141 S N 0.541 116.319 115.700 0.130 0.000 2.560 141 S HA 0.040 4.510 4.470 -0.000 0.000 0.284 141 S C 0.551 175.246 174.600 0.158 0.000 1.327 141 S CA -0.173 58.097 58.200 0.116 0.000 1.055 141 S CB 0.390 63.652 63.200 0.103 0.000 0.868 141 S HN 0.734 nan 8.310 nan 0.000 0.506 142 D N 1.585 122.061 120.400 0.127 0.000 2.357 142 D HA -0.069 4.571 4.640 -0.000 0.000 0.216 142 D C 0.603 176.993 176.300 0.150 0.000 0.973 142 D CA 1.311 55.396 54.000 0.142 0.000 0.912 142 D CB -0.375 40.484 40.800 0.098 0.000 0.900 142 D HN 0.738 nan 8.370 nan 0.000 0.501 143 D N -1.058 119.424 120.400 0.137 0.000 2.378 143 D HA -0.059 4.581 4.640 -0.000 0.000 0.227 143 D C 1.194 177.573 176.300 0.131 0.000 1.012 143 D CA 0.075 54.138 54.000 0.106 0.000 0.905 143 D CB -0.169 40.680 40.800 0.082 0.000 0.895 143 D HN 0.236 nan 8.370 nan 0.000 0.532 144 F N 1.436 121.419 119.950 0.056 0.000 2.234 144 F HA -0.002 4.525 4.527 -0.000 0.000 0.296 144 F C 1.769 177.594 175.800 0.042 0.000 1.089 144 F CA 1.018 59.055 58.000 0.062 0.000 1.343 144 F CB 0.122 39.182 39.000 0.100 0.000 1.040 144 F HN -0.118 nan 8.300 nan 0.000 0.498 145 E N -0.362 119.898 120.200 0.101 0.000 2.472 145 E HA -0.167 4.183 4.350 -0.000 0.000 0.200 145 E C 0.608 177.157 176.600 -0.086 0.000 1.046 145 E CA 0.712 57.112 56.400 -0.001 0.000 0.871 145 E CB -0.168 29.585 29.700 0.089 0.000 0.806 145 E HN 0.456 nan 8.360 nan 0.000 0.533 146 D N 0.217 120.566 120.400 -0.084 0.000 2.388 146 D HA 0.117 4.757 4.640 -0.000 0.000 0.221 146 D C 0.310 176.537 176.300 -0.122 0.000 1.133 146 D CA 0.123 54.077 54.000 -0.077 0.000 0.831 146 D CB 0.401 41.184 40.800 -0.028 0.000 0.962 146 D HN 0.110 nan 8.370 nan 0.000 0.502 147 L N -0.325 120.763 121.223 -0.226 0.000 2.469 147 L HA 0.258 4.597 4.340 -0.000 0.000 0.253 147 L C 1.352 178.103 176.870 -0.198 0.000 1.143 147 L CA -0.432 54.267 54.840 -0.235 0.000 0.804 147 L CB 1.610 43.436 42.059 -0.389 0.000 1.214 147 L HN -0.229 nan 8.230 nan 0.000 0.476 148 V N -2.120 117.699 119.914 -0.159 0.000 3.261 148 V HA 0.110 4.230 4.120 -0.000 0.000 0.212 148 V C -0.025 175.999 176.094 -0.117 0.000 1.381 148 V CA -0.096 62.128 62.300 -0.126 0.000 1.322 148 V CB 0.366 32.137 31.823 -0.086 0.000 1.188 148 V HN 0.513 nan 8.190 nan 0.000 0.520 149 K N 1.652 121.992 120.400 -0.099 0.000 2.339 149 K HA 0.296 4.616 4.320 -0.000 0.000 0.286 149 K C 1.082 177.625 176.600 -0.097 0.000 1.050 149 K CA 0.136 56.374 56.287 -0.082 0.000 0.956 149 K CB 1.153 33.617 32.500 -0.060 0.000 0.990 149 K HN 0.228 nan 8.250 nan 0.000 0.475 150 T N 2.422 116.922 114.554 -0.089 0.000 2.759 150 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 150 T C 1.635 176.297 174.700 -0.064 0.000 1.042 150 T CA 1.255 63.300 62.100 -0.091 0.000 1.140 150 T CB 0.109 68.935 68.868 -0.071 0.000 0.864 150 T HN 0.417 nan 8.240 nan 0.000 0.455 151 Q N 1.027 120.797 119.800 -0.050 0.000 2.135 151 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 151 Q C 2.238 178.214 176.000 -0.040 0.000 0.981 151 Q CA 1.416 57.196 55.803 -0.039 0.000 0.856 151 Q CB -0.331 28.388 28.738 -0.033 0.000 0.902 151 Q HN 0.684 nan 8.270 nan 0.000 0.425 152 E N -0.171 120.000 120.200 -0.047 0.000 2.160 152 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 152 E C 2.038 178.630 176.600 -0.013 0.000 0.991 152 E CA 1.290 57.667 56.400 -0.038 0.000 0.810 152 E CB 0.074 29.737 29.700 -0.061 0.000 0.742 152 E HN 0.152 nan 8.360 nan 0.000 0.466 153 V N 0.453 120.352 119.914 -0.025 0.000 2.591 153 V HA -0.166 3.954 4.120 -0.000 0.000 0.249 153 V C 2.280 178.418 176.094 0.072 0.000 1.053 153 V CA 0.908 63.241 62.300 0.055 0.000 1.068 153 V CB -0.305 31.507 31.823 -0.019 0.000 0.689 153 V HN 0.104 nan 8.190 nan 0.000 0.462 154 V N 0.407 120.319 119.914 -0.003 0.000 2.295 154 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 154 V C 2.646 178.663 176.094 -0.129 0.000 1.049 154 V CA 2.395 64.639 62.300 -0.093 0.000 1.024 154 V CB -0.683 31.066 31.823 -0.124 0.000 0.648 154 V HN 0.569 nan 8.190 nan 0.000 0.447 155 S N 0.295 115.956 115.700 -0.064 0.000 2.353 155 S HA -0.227 4.243 4.470 -0.000 0.000 0.222 155 S C 1.913 176.509 174.600 -0.006 0.000 1.035 155 S CA 1.985 60.159 58.200 -0.043 0.000 1.025 155 S CB -0.552 62.637 63.200 -0.017 0.000 0.902 155 S HN 0.465 nan 8.310 nan 0.000 0.440 156 L N 1.624 122.876 121.223 0.048 0.000 2.131 156 L HA 0.027 4.367 4.340 -0.000 0.000 0.210 156 L C 1.830 178.743 176.870 0.072 0.000 1.092 156 L CA 1.507 56.402 54.840 0.091 0.000 0.759 156 L CB -0.618 41.557 42.059 0.193 0.000 0.903 156 L HN 0.290 nan 8.230 nan 0.000 0.435 157 L N -1.051 120.219 121.223 0.079 0.000 2.095 157 L HA -0.108 4.232 4.340 -0.000 0.000 0.204 157 L C 2.473 179.366 176.870 0.038 0.000 1.080 157 L CA 1.068 55.961 54.840 0.088 0.000 0.759 157 L CB -0.500 41.671 42.059 0.187 0.000 0.914 157 L HN 0.287 nan 8.230 nan 0.000 0.439 158 E N 0.408 120.577 120.200 -0.052 0.000 2.110 158 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 158 E C 2.293 178.892 176.600 -0.001 0.000 0.988 158 E CA 1.104 57.480 56.400 -0.040 0.000 0.804 158 E CB -0.135 29.494 29.700 -0.117 0.000 0.745 158 E HN 0.480 nan 8.360 nan 0.000 0.458 159 A N 1.216 124.032 122.820 -0.007 0.000 1.902 159 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 159 A C 2.068 179.640 177.584 -0.021 0.000 1.181 159 A CA 1.040 53.075 52.037 -0.002 0.000 0.623 159 A CB -0.498 18.508 19.000 0.010 0.000 0.818 159 A HN 0.155 nan 8.150 nan 0.000 0.443 160 L N -1.019 120.179 121.223 -0.042 0.000 2.599 160 L HA 0.006 4.346 4.340 -0.000 0.000 0.230 160 L C -0.148 176.699 176.870 -0.039 0.000 1.141 160 L CA 0.603 55.382 54.840 -0.102 0.000 0.877 160 L CB -0.652 41.309 42.059 -0.164 0.000 1.009 160 L HN 0.441 nan 8.230 nan 0.000 0.447 161 D N -1.807 118.601 120.400 0.013 0.000 3.012 161 D HA -0.192 4.448 4.640 -0.000 0.000 0.222 161 D C 0.555 176.913 176.300 0.097 0.000 1.167 161 D CA 0.664 54.693 54.000 0.047 0.000 0.854 161 D CB -1.294 39.515 40.800 0.016 0.000 1.107 161 D HN 0.152 nan 8.370 nan 0.000 0.421 162 V N -0.092 119.887 119.914 0.108 0.000 2.982 162 V HA 0.176 4.296 4.120 -0.000 0.000 0.368 162 V C 0.856 177.054 176.094 0.174 0.000 1.350 162 V CA -0.002 62.379 62.300 0.136 0.000 1.251 162 V CB 0.413 32.264 31.823 0.046 0.000 1.284 162 V HN 0.356 nan 8.190 nan 0.000 0.533 163 H N 0.310 119.423 119.070 0.072 0.000 2.654 163 H HA 0.392 4.948 4.556 -0.000 0.000 0.264 163 H C 1.992 177.366 175.328 0.076 0.000 0.954 163 H CA 1.098 57.191 56.048 0.074 0.000 1.199 163 H CB 0.608 30.407 29.762 0.062 0.000 1.446 163 H HN 0.440 nan 8.280 nan 0.000 0.516 164 A N 0.211 123.064 122.820 0.055 0.000 2.024 164 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 164 A C 2.011 179.586 177.584 -0.016 0.000 1.164 164 A CA 1.855 53.892 52.037 0.001 0.000 0.643 164 A CB -0.414 18.624 19.000 0.065 0.000 0.806 164 A HN 0.509 nan 8.150 nan 0.000 0.451 165 D N -0.244 120.175 120.400 0.030 0.000 2.178 165 D HA -0.065 4.575 4.640 -0.000 0.000 0.202 165 D C 1.656 177.950 176.300 -0.009 0.000 0.974 165 D CA 1.017 55.047 54.000 0.050 0.000 0.841 165 D CB -0.145 40.705 40.800 0.084 0.000 0.953 165 D HN 0.509 nan 8.370 nan 0.000 0.478 166 I N 0.243 120.755 120.570 -0.096 0.000 2.584 166 I HA -0.123 4.047 4.170 -0.000 0.000 0.255 166 I C 1.358 177.362 176.117 -0.189 0.000 1.145 166 I CA 0.551 61.776 61.300 -0.126 0.000 1.462 166 I CB -0.050 37.870 38.000 -0.134 0.000 1.102 166 I HN -0.085 nan 8.210 nan 0.000 0.433 167 D N 0.777 121.006 120.400 -0.284 0.000 2.264 167 D HA -0.164 4.476 4.640 -0.000 0.000 0.208 167 D C 2.104 178.357 176.300 -0.078 0.000 0.966 167 D CA 0.836 54.729 54.000 -0.178 0.000 0.864 167 D CB -0.127 40.584 40.800 -0.148 0.000 0.933 167 D HN 0.310 nan 8.370 nan 0.000 0.499 168 R N 0.783 121.248 120.500 -0.058 0.000 2.055 168 R HA 0.005 4.345 4.340 -0.000 0.000 0.228 168 R C 2.151 178.440 176.300 -0.019 0.000 1.143 168 R CA 1.255 57.340 56.100 -0.024 0.000 0.945 168 R CB -0.151 30.145 30.300 -0.006 0.000 0.841 168 R HN 0.045 nan 8.270 nan 0.000 0.429 169 A N 0.625 123.435 122.820 -0.015 0.000 2.070 169 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 169 A C 1.161 178.741 177.584 -0.007 0.000 1.159 169 A CA 1.181 53.216 52.037 -0.004 0.000 0.656 169 A CB -0.357 18.651 19.000 0.012 0.000 0.800 169 A HN 0.425 nan 8.150 nan 0.000 0.453 170 D N 0.917 121.306 120.400 -0.018 0.000 2.885 170 D HA 0.113 4.753 4.640 -0.000 0.000 0.234 170 D C -0.692 175.601 176.300 -0.011 0.000 1.129 170 D CA 0.384 54.375 54.000 -0.015 0.000 0.991 170 D CB -0.473 40.315 40.800 -0.019 0.000 1.137 170 D HN 0.515 nan 8.370 nan 0.000 0.459 171 E N 0.566 120.763 120.200 -0.006 0.000 2.565 171 E HA 0.043 4.393 4.350 -0.000 0.000 0.343 171 E C -0.225 176.383 176.600 0.014 0.000 0.968 171 E CA -0.411 55.991 56.400 0.002 0.000 0.773 171 E CB 1.043 30.745 29.700 0.003 0.000 1.513 171 E HN 0.206 nan 8.360 nan 0.000 0.384 172 T N 0.024 114.588 114.554 0.018 0.000 2.748 172 T HA 0.221 4.571 4.350 -0.000 0.000 0.304 172 T C 0.215 174.967 174.700 0.087 0.000 1.041 172 T CA -0.441 61.691 62.100 0.053 0.000 1.033 172 T CB 1.369 70.264 68.868 0.045 0.000 0.995 172 T HN 0.283 nan 8.240 nan 0.000 0.536 173 K N 0.686 121.161 120.400 0.125 0.000 2.507 173 K HA 0.424 4.744 4.320 -0.000 0.000 0.251 173 K C -1.151 175.510 176.600 0.102 0.000 0.943 173 K CA -0.793 55.549 56.287 0.091 0.000 0.794 173 K CB 1.316 33.845 32.500 0.049 0.000 1.188 173 K HN 0.683 nan 8.250 nan 0.000 0.428 174 I N 5.278 125.877 120.570 0.048 0.000 2.281 174 I HA 0.124 4.294 4.170 -0.000 0.000 0.293 174 I C 0.165 176.236 176.117 -0.077 0.000 1.085 174 I CA -0.570 60.683 61.300 -0.078 0.000 1.257 174 I CB 0.641 38.576 38.000 -0.108 0.000 1.430 174 I HN 0.468 nan 8.210 nan 0.000 0.489 175 K N 4.402 124.752 120.400 -0.084 0.000 2.527 175 K HA 0.191 4.511 4.320 -0.000 0.000 0.278 175 K C 0.358 176.920 176.600 -0.064 0.000 0.981 175 K CA -0.192 56.059 56.287 -0.060 0.000 1.009 175 K CB 0.509 32.976 32.500 -0.055 0.000 0.895 175 K HN 0.695 nan 8.250 nan 0.000 0.493 176 A N 2.066 124.861 122.820 -0.043 0.000 2.363 176 A HA 0.623 4.943 4.320 -0.000 0.000 0.270 176 A C 0.502 178.063 177.584 -0.038 0.000 1.121 176 A CA 0.464 52.478 52.037 -0.038 0.000 0.800 176 A CB 0.264 19.249 19.000 -0.026 0.000 1.052 176 A HN 0.832 nan 8.150 nan 0.000 0.493 177 G N 0.858 109.634 108.800 -0.039 0.000 2.497 177 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.686 177 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.686 177 G C 0.105 174.979 174.900 -0.043 0.000 1.288 177 G CA -0.048 45.031 45.100 -0.036 0.000 0.899 177 G HN 0.724 nan 8.290 nan 0.000 0.608 178 Q N -0.084 119.693 119.800 -0.037 0.000 2.437 178 Q HA 0.024 4.364 4.340 -0.000 0.000 0.210 178 Q C 2.637 178.610 176.000 -0.046 0.000 0.972 178 Q CA 1.079 56.858 55.803 -0.040 0.000 0.903 178 Q CB -0.116 28.603 28.738 -0.032 0.000 0.967 178 Q HN 1.036 nan 8.270 nan 0.000 0.486 179 G N 0.862 109.634 108.800 -0.047 0.000 2.532 179 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.222 179 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.222 179 G C 1.406 176.273 174.900 -0.056 0.000 1.102 179 G CA 1.203 46.274 45.100 -0.049 0.000 0.742 179 G HN 0.408 nan 8.290 nan 0.000 0.577 180 S N 1.061 116.719 115.700 -0.070 0.000 2.356 180 S HA 0.053 4.523 4.470 -0.000 0.000 0.223 180 S C 2.647 177.208 174.600 -0.065 0.000 1.032 180 S CA 1.594 59.738 58.200 -0.092 0.000 1.005 180 S CB -0.514 62.617 63.200 -0.115 0.000 0.867 180 S HN 0.656 nan 8.310 nan 0.000 0.449 181 A N 1.031 123.820 122.820 -0.052 0.000 2.225 181 A HA 0.064 4.384 4.320 -0.000 0.000 0.215 181 A C 2.026 179.591 177.584 -0.031 0.000 1.164 181 A CA 0.841 52.856 52.037 -0.038 0.000 0.710 181 A CB -0.405 18.576 19.000 -0.032 0.000 0.780 181 A HN 0.676 nan 8.150 nan 0.000 0.473 182 R N -1.803 118.676 120.500 -0.035 0.000 2.472 182 R HA 0.298 4.638 4.340 -0.000 0.000 0.279 182 R C 1.049 177.335 176.300 -0.023 0.000 0.953 182 R CA 0.497 56.578 56.100 -0.031 0.000 1.088 182 R CB 0.323 30.598 30.300 -0.042 0.000 1.197 182 R HN 0.587 nan 8.270 nan 0.000 0.536 183 G N 1.998 110.787 108.800 -0.018 0.000 2.179 183 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 183 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 183 G C 0.242 175.146 174.900 0.007 0.000 0.990 183 G CA -0.466 44.633 45.100 -0.001 0.000 0.646 183 G HN 0.316 nan 8.290 nan 0.000 0.517 184 R N 0.352 120.844 120.500 -0.014 0.000 3.472 184 R HA 0.450 4.790 4.340 -0.000 0.000 0.322 184 R C 1.307 177.577 176.300 -0.050 0.000 1.330 184 R CA 0.014 56.109 56.100 -0.008 0.000 1.387 184 R CB 0.722 31.014 30.300 -0.014 0.000 1.446 184 R HN 0.290 nan 8.270 nan 0.000 0.628 185 K N 0.650 120.990 120.400 -0.099 0.000 2.001 185 K HA -0.062 4.258 4.320 -0.000 0.000 0.208 185 K C -0.065 176.313 176.600 -0.368 0.000 1.048 185 K CA 1.361 57.460 56.287 -0.313 0.000 0.932 185 K CB 0.135 32.299 32.500 -0.560 0.000 0.715 185 K HN 0.169 nan 8.250 nan 0.000 0.437 186 Y N -0.413 119.883 120.300 -0.007 0.000 2.534 186 Y HA 0.380 4.930 4.550 -0.000 0.000 0.338 186 Y C 0.009 175.905 175.900 -0.007 0.000 1.279 186 Y CA -0.831 57.265 58.100 -0.006 0.000 1.436 186 Y CB 0.590 39.047 38.460 -0.005 0.000 1.573 186 Y HN 0.121 nan 8.280 nan 0.000 0.567 187 R N -0.211 120.406 120.500 0.195 0.000 3.062 187 R HA 0.517 4.857 4.340 -0.000 0.000 0.279 187 R C -2.128 174.217 176.300 0.075 0.000 1.003 187 R CA -1.047 55.111 56.100 0.096 0.000 0.872 187 R CB 0.989 31.321 30.300 0.054 0.000 1.280 187 R HN 0.849 nan 8.270 nan 0.000 0.516 188 R N 0.712 121.237 120.500 0.043 0.000 2.764 188 R HA 0.692 5.032 4.340 -0.000 0.000 0.270 188 R C -2.673 173.635 176.300 0.014 0.000 1.014 188 R CA -2.124 53.992 56.100 0.027 0.000 0.904 188 R CB 1.220 31.532 30.300 0.019 0.000 1.236 188 R HN 0.493 nan 8.270 nan 0.000 0.466 189 P HA 0.086 nan 4.420 nan 0.000 0.271 189 P C -0.972 176.329 177.300 0.000 0.000 1.238 189 P CA -0.228 62.867 63.100 -0.009 0.000 0.794 189 P CB 0.452 32.140 31.700 -0.020 0.000 0.959 190 A N 0.850 123.663 122.820 -0.010 0.000 2.290 190 A HA 0.545 4.865 4.320 -0.000 0.000 0.310 190 A C 0.687 178.305 177.584 0.058 0.000 1.202 190 A CA 0.100 52.151 52.037 0.023 0.000 0.837 190 A CB 0.157 19.169 19.000 0.020 0.000 1.139 190 A HN 0.565 nan 8.150 nan 0.000 0.509 191 S N 3.135 118.895 115.700 0.101 0.000 4.400 191 S HA 0.600 5.070 4.470 -0.000 0.000 0.209 191 S C 0.279 174.946 174.600 0.112 0.000 1.056 191 S CA -0.447 57.845 58.200 0.154 0.000 1.814 191 S CB -0.531 62.729 63.200 0.100 0.000 0.808 191 S HN 0.569 nan 8.310 nan 0.000 0.749 192 I N 2.087 122.682 120.570 0.042 0.000 2.575 192 I HA 0.335 4.505 4.170 -0.000 0.000 0.285 192 I C -0.676 175.415 176.117 -0.044 0.000 1.085 192 I CA -0.433 60.803 61.300 -0.108 0.000 1.403 192 I CB 1.010 38.906 38.000 -0.174 0.000 1.409 192 I HN 0.444 nan 8.210 nan 0.000 0.557 193 L N 7.078 128.176 121.223 -0.208 0.000 2.305 193 L HA 0.502 4.842 4.340 -0.000 0.000 0.284 193 L C -1.338 175.372 176.870 -0.266 0.000 1.013 193 L CA 0.120 54.890 54.840 -0.117 0.000 0.819 193 L CB 0.801 42.767 42.059 -0.154 0.000 1.227 193 L HN 0.216 nan 8.230 nan 0.000 0.417 194 F N 5.170 125.052 119.950 -0.112 0.000 2.385 194 F HA 0.484 5.011 4.527 -0.000 0.000 0.360 194 F C 0.016 175.729 175.800 -0.145 0.000 1.122 194 F CA -0.583 57.346 58.000 -0.118 0.000 1.090 194 F CB 1.557 40.577 39.000 0.034 0.000 1.150 194 F HN 0.131 nan 8.300 nan 0.000 0.472 195 V N 3.757 123.566 119.914 -0.176 0.000 2.328 195 V HA 0.379 4.499 4.120 -0.000 0.000 0.278 195 V C 0.322 176.398 176.094 -0.030 0.000 1.021 195 V CA -0.582 61.595 62.300 -0.205 0.000 0.838 195 V CB 0.900 32.357 31.823 -0.610 0.000 0.999 195 V HN 0.907 nan 8.190 nan 0.000 0.447 196 T N 1.331 115.930 114.554 0.075 0.000 2.898 196 T HA 0.449 4.799 4.350 -0.000 0.000 0.283 196 T C 0.918 175.684 174.700 0.109 0.000 1.059 196 T CA 0.266 62.449 62.100 0.137 0.000 0.958 196 T CB 1.754 70.725 68.868 0.171 0.000 1.594 196 T HN 0.431 nan 8.240 nan 0.000 0.598 197 S N -1.323 114.441 115.700 0.108 0.000 3.056 197 S HA 0.139 4.609 4.470 -0.000 0.000 0.255 197 S C 1.154 175.794 174.600 0.066 0.000 1.079 197 S CA 0.149 58.402 58.200 0.088 0.000 0.810 197 S CB -0.299 62.957 63.200 0.093 0.000 0.810 197 S HN 0.653 nan 8.310 nan 0.000 0.477 198 D N 1.350 121.788 120.400 0.062 0.000 2.107 198 D HA 0.187 4.827 4.640 -0.000 0.000 0.204 198 D C 0.280 176.602 176.300 0.036 0.000 0.978 198 D CA 1.004 55.030 54.000 0.044 0.000 0.852 198 D CB 0.081 40.904 40.800 0.038 0.000 1.008 198 D HN 0.506 nan 8.370 nan 0.000 0.458 199 E N -0.208 120.014 120.200 0.037 0.000 2.356 199 E HA 0.374 4.724 4.350 -0.000 0.000 0.275 199 E C -2.645 173.975 176.600 0.034 0.000 0.904 199 E CA -1.960 54.456 56.400 0.026 0.000 0.757 199 E CB 2.884 32.591 29.700 0.011 0.000 1.232 199 E HN -0.171 nan 8.360 nan 0.000 0.442 200 P HA -0.078 nan 4.420 nan 0.000 0.266 200 P C -0.505 176.808 177.300 0.020 0.000 1.193 200 P CA 0.115 63.236 63.100 0.036 0.000 0.770 200 P CB 0.505 32.218 31.700 0.021 0.000 0.836 201 S N 1.622 117.345 115.700 0.039 0.000 2.465 201 S HA 0.029 4.499 4.470 -0.000 0.000 0.307 201 S C 1.076 175.622 174.600 -0.091 0.000 1.187 201 S CA -0.093 58.088 58.200 -0.032 0.000 1.141 201 S CB -0.892 62.309 63.200 0.002 0.000 1.108 201 S HN 0.382 nan 8.310 nan 0.000 0.525 202 T N 4.622 119.119 114.554 -0.094 0.000 2.962 202 T HA -0.043 4.306 4.350 -0.000 0.000 0.270 202 T C 2.049 176.671 174.700 -0.130 0.000 1.088 202 T CA 1.062 63.108 62.100 -0.091 0.000 1.127 202 T CB -0.224 68.599 68.868 -0.076 0.000 0.883 202 T HN 0.716 nan 8.240 nan 0.000 0.493 203 A N 1.276 123.982 122.820 -0.191 0.000 1.897 203 A HA 0.360 4.679 4.320 -0.000 0.000 0.215 203 A C 2.529 179.957 177.584 -0.260 0.000 1.181 203 A CA 1.463 53.358 52.037 -0.237 0.000 0.620 203 A CB -0.767 18.024 19.000 -0.348 0.000 0.821 203 A HN 0.521 nan 8.150 nan 0.000 0.443 204 A N 0.252 122.864 122.820 -0.347 0.000 2.014 204 A HA 0.094 4.414 4.320 -0.000 0.000 0.210 204 A C 2.066 179.491 177.584 -0.265 0.000 1.188 204 A CA 0.915 52.662 52.037 -0.484 0.000 0.731 204 A CB -0.416 17.823 19.000 -1.267 0.000 0.858 204 A HN 0.632 nan 8.150 nan 0.000 0.464 205 R N 0.368 120.768 120.500 -0.167 0.000 2.165 205 R HA -0.262 4.078 4.340 -0.000 0.000 0.254 205 R C 1.436 177.709 176.300 -0.044 0.000 1.153 205 R CA 2.287 58.345 56.100 -0.070 0.000 0.971 205 R CB -0.814 29.457 30.300 -0.048 0.000 0.878 205 R HN 0.403 nan 8.270 nan 0.000 0.449 206 N N 0.066 118.733 118.700 -0.056 0.000 2.521 206 N HA 0.088 4.827 4.740 -0.000 0.000 0.188 206 N C -0.187 175.313 175.510 -0.016 0.000 1.146 206 N CA 0.078 53.108 53.050 -0.033 0.000 0.893 206 N CB 0.097 38.562 38.487 -0.037 0.000 0.975 206 N HN 0.200 nan 8.380 nan 0.000 0.451 207 L N 0.673 121.889 121.223 -0.012 0.000 2.467 207 L HA 0.219 4.559 4.340 -0.000 0.000 0.270 207 L C 0.654 177.550 176.870 0.044 0.000 1.205 207 L CA -0.793 54.065 54.840 0.030 0.000 0.828 207 L CB 0.388 42.483 42.059 0.061 0.000 1.101 207 L HN 0.045 nan 8.230 nan 0.000 0.479 208 A N 2.166 125.013 122.820 0.044 0.000 2.545 208 A HA 0.379 4.699 4.320 -0.000 0.000 0.253 208 A C 1.274 178.887 177.584 0.048 0.000 1.074 208 A CA 0.452 52.508 52.037 0.031 0.000 0.760 208 A CB -0.605 18.404 19.000 0.014 0.000 1.005 208 A HN 1.135 nan 8.150 nan 0.000 0.506 209 G N 1.190 110.015 108.800 0.042 0.000 2.175 209 G HA2 0.083 4.043 3.960 -0.000 0.000 0.265 209 G HA3 0.083 4.043 3.960 -0.000 0.000 0.265 209 G C 0.574 175.523 174.900 0.082 0.000 0.979 209 G CA 0.602 45.733 45.100 0.053 0.000 0.663 209 G HN 2.216 nan 8.290 nan 0.000 0.533 210 A N -0.180 122.700 122.820 0.099 0.000 2.409 210 A HA 0.592 4.912 4.320 -0.000 0.000 0.262 210 A C -0.119 177.535 177.584 0.116 0.000 1.113 210 A CA 0.303 52.433 52.037 0.155 0.000 0.790 210 A CB 0.429 19.519 19.000 0.150 0.000 1.046 210 A HN 0.290 nan 8.150 nan 0.000 0.496 211 D N 0.689 121.173 120.400 0.140 0.000 2.629 211 D HA 0.470 5.110 4.640 -0.000 0.000 0.250 211 D C -0.329 176.043 176.300 0.119 0.000 1.126 211 D CA -0.107 53.947 54.000 0.089 0.000 0.852 211 D CB 1.977 42.807 40.800 0.051 0.000 1.335 211 D HN 0.492 nan 8.370 nan 0.000 0.518 212 V N -0.280 119.685 119.914 0.085 0.000 2.612 212 V HA 1.014 5.134 4.120 -0.000 0.000 0.301 212 V C -0.133 175.988 176.094 0.045 0.000 1.046 212 V CA -0.580 61.775 62.300 0.092 0.000 0.946 212 V CB 1.270 33.131 31.823 0.064 0.000 1.003 212 V HN 0.653 nan 8.190 nan 0.000 0.459 213 A N 2.583 125.425 122.820 0.035 0.000 2.568 213 A HA 0.905 5.225 4.320 -0.000 0.000 0.291 213 A C -0.420 177.170 177.584 0.010 0.000 1.159 213 A CA -0.598 51.442 52.037 0.006 0.000 0.679 213 A CB 1.703 20.686 19.000 -0.029 0.000 1.285 213 A HN 0.943 nan 8.150 nan 0.000 0.428 214 T N 0.660 115.219 114.554 0.010 0.000 2.879 214 T HA 0.526 4.876 4.350 -0.000 0.000 0.290 214 T C 1.148 175.868 174.700 0.033 0.000 0.993 214 T CA 0.332 62.449 62.100 0.028 0.000 0.975 214 T CB 1.486 70.375 68.868 0.035 0.000 0.981 214 T HN 1.628 nan 8.240 nan 0.000 0.439 215 A N 2.593 125.448 122.820 0.059 0.000 2.067 215 A HA -0.177 4.143 4.320 -0.000 0.000 0.224 215 A C 2.290 179.919 177.584 0.074 0.000 1.172 215 A CA 2.649 54.743 52.037 0.096 0.000 0.662 215 A CB -0.822 18.267 19.000 0.149 0.000 0.814 215 A HN 0.897 nan 8.150 nan 0.000 0.468 216 S N -0.251 115.482 115.700 0.055 0.000 2.436 216 S HA -0.074 4.396 4.470 -0.000 0.000 0.228 216 S C 1.170 175.789 174.600 0.031 0.000 1.014 216 S CA 0.991 59.216 58.200 0.043 0.000 0.950 216 S CB -0.203 63.020 63.200 0.037 0.000 0.784 216 S HN 0.891 nan 8.310 nan 0.000 0.504 217 E N 0.478 120.694 120.200 0.026 0.000 2.846 217 E HA 0.345 4.695 4.350 -0.000 0.000 0.211 217 E C -0.183 176.424 176.600 0.011 0.000 0.975 217 E CA -0.446 55.964 56.400 0.017 0.000 1.211 217 E CB 0.338 30.047 29.700 0.015 0.000 1.052 217 E HN 0.230 nan 8.360 nan 0.000 0.487 218 V N 2.781 122.701 119.914 0.010 0.000 2.585 218 V HA 0.130 4.250 4.120 -0.000 0.000 0.296 218 V C -0.556 175.535 176.094 -0.005 0.000 1.035 218 V CA 0.118 62.415 62.300 -0.006 0.000 1.084 218 V CB 0.034 31.845 31.823 -0.020 0.000 0.953 218 V HN 0.544 nan 8.190 nan 0.000 0.483 219 N N 3.342 122.036 118.700 -0.010 0.000 2.531 219 N HA 0.455 5.195 4.740 -0.000 0.000 0.290 219 N C 0.647 176.148 175.510 -0.014 0.000 1.257 219 N CA -0.112 52.933 53.050 -0.009 0.000 0.863 219 N CB 1.004 39.489 38.487 -0.004 0.000 1.320 219 N HN 0.435 nan 8.380 nan 0.000 0.538 220 T N -0.570 113.977 114.554 -0.013 0.000 2.699 220 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 220 T C 1.140 175.834 174.700 -0.011 0.000 1.036 220 T CA 1.633 63.724 62.100 -0.014 0.000 1.147 220 T CB -0.404 68.457 68.868 -0.012 0.000 0.862 220 T HN 0.550 nan 8.240 nan 0.000 0.446 221 E N 1.199 121.395 120.200 -0.007 0.000 2.058 221 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 221 E C 2.096 178.693 176.600 -0.004 0.000 0.997 221 E CA 1.700 58.098 56.400 -0.004 0.000 0.801 221 E CB -0.226 29.474 29.700 -0.001 0.000 0.746 221 E HN 0.824 nan 8.360 nan 0.000 0.450 222 D N -0.240 120.155 120.400 -0.009 0.000 2.277 222 D HA -0.123 4.517 4.640 -0.000 0.000 0.208 222 D C 1.809 178.094 176.300 -0.025 0.000 0.962 222 D CA 0.272 54.264 54.000 -0.014 0.000 0.865 222 D CB 0.010 40.799 40.800 -0.018 0.000 0.939 222 D HN 0.034 nan 8.370 nan 0.000 0.510 223 L N 0.425 121.632 121.223 -0.026 0.000 2.131 223 L HA 0.321 4.661 4.340 -0.000 0.000 0.206 223 L C 0.933 177.795 176.870 -0.013 0.000 1.087 223 L CA 0.849 55.671 54.840 -0.030 0.000 0.767 223 L CB -0.522 41.519 42.059 -0.030 0.000 0.917 223 L HN 0.238 nan 8.230 nan 0.000 0.441 224 A N 0.348 123.165 122.820 -0.005 0.000 3.266 224 A HA 0.494 4.814 4.320 -0.000 0.000 0.310 224 A C -2.467 175.121 177.584 0.007 0.000 1.066 224 A CA -0.981 51.060 52.037 0.007 0.000 0.839 224 A CB -0.178 18.822 19.000 0.000 0.000 1.192 224 A HN -0.014 nan 8.150 nan 0.000 0.496 225 P HA 0.127 nan 4.420 nan 0.000 0.257 225 P C 0.962 178.263 177.300 0.001 0.000 1.189 225 P CA 2.110 65.215 63.100 0.009 0.000 0.780 225 P CB 0.236 31.946 31.700 0.016 0.000 0.772 226 G N 3.388 112.188 108.800 -0.000 0.000 2.149 226 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.235 226 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.235 226 G C 0.808 175.707 174.900 -0.003 0.000 1.018 226 G CA 0.257 45.355 45.100 -0.003 0.000 0.728 226 G HN 0.905 nan 8.290 nan 0.000 0.508 227 G N -1.408 107.391 108.800 -0.002 0.000 2.186 227 G HA2 0.115 4.075 3.960 -0.000 0.000 0.266 227 G HA3 0.115 4.075 3.960 -0.000 0.000 0.266 227 G C 0.781 175.681 174.900 -0.001 0.000 0.982 227 G CA 1.437 46.536 45.100 -0.002 0.000 0.670 227 G HN 2.378 nan 8.290 nan 0.000 0.533 228 A N 0.782 123.602 122.820 -0.001 0.000 2.279 228 A HA 0.728 5.048 4.320 -0.000 0.000 0.306 228 A C -1.630 175.960 177.584 0.011 0.000 1.300 228 A CA -1.256 50.781 52.037 0.000 0.000 0.925 228 A CB 0.871 19.865 19.000 -0.009 0.000 1.152 228 A HN 0.185 nan 8.150 nan 0.000 0.544 229 P HA 0.351 nan 4.420 nan 0.000 0.272 229 P C 0.688 178.011 177.300 0.039 0.000 1.230 229 P CA 1.214 64.325 63.100 0.018 0.000 0.788 229 P CB 0.649 32.356 31.700 0.011 0.000 0.949 230 G N 0.768 109.590 108.800 0.037 0.000 2.546 230 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.285 230 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.285 230 G C -0.232 174.721 174.900 0.088 0.000 1.105 230 G CA -0.615 44.514 45.100 0.048 0.000 1.189 230 G HN 0.666 nan 8.290 nan 0.000 0.534 231 R N 0.846 121.362 120.500 0.028 0.000 2.254 231 R HA 0.449 4.789 4.340 -0.000 0.000 0.318 231 R C 0.677 176.707 176.300 -0.449 0.000 1.031 231 R CA -1.094 54.987 56.100 -0.031 0.000 0.905 231 R CB 0.510 30.817 30.300 0.011 0.000 1.050 231 R HN 0.514 nan 8.270 nan 0.000 0.456 232 L N 5.020 125.508 121.223 -1.224 0.000 2.745 232 L HA 0.034 4.374 4.340 -0.000 0.000 0.273 232 L C -0.952 175.589 176.870 -0.548 0.000 1.156 232 L CA 1.302 55.591 54.840 -0.917 0.000 0.982 232 L CB -0.015 41.357 42.059 -1.144 0.000 1.295 232 L HN 0.601 nan 8.230 nan 0.000 0.483 233 T N 3.971 118.315 114.554 -0.350 0.000 2.932 233 T HA 0.609 4.959 4.350 -0.000 0.000 0.289 233 T C -0.711 173.820 174.700 -0.282 0.000 1.039 233 T CA -0.481 61.433 62.100 -0.311 0.000 1.024 233 T CB 2.094 70.861 68.868 -0.167 0.000 1.090 233 T HN 0.485 nan 8.240 nan 0.000 0.496 234 V N 2.990 122.643 119.914 -0.434 0.000 2.445 234 V HA 0.606 4.726 4.120 -0.000 0.000 0.283 234 V C -1.569 174.362 176.094 -0.272 0.000 1.014 234 V CA -0.738 61.341 62.300 -0.367 0.000 0.852 234 V CB -0.260 31.157 31.823 -0.678 0.000 1.021 234 V HN 0.729 nan 8.190 nan 0.000 0.435 235 F N 3.145 122.993 119.950 -0.170 0.000 2.368 235 F HA 0.611 5.138 4.527 -0.000 0.000 0.315 235 F C 1.135 176.887 175.800 -0.079 0.000 1.145 235 F CA -0.105 57.847 58.000 -0.080 0.000 1.095 235 F CB 1.470 40.459 39.000 -0.019 0.000 1.286 235 F HN 0.374 nan 8.300 nan 0.000 0.530 236 T N 0.417 115.102 114.554 0.218 0.000 2.829 236 T HA 0.112 4.461 4.350 -0.000 0.000 0.282 236 T C 1.050 175.842 174.700 0.153 0.000 0.990 236 T CA -0.434 61.761 62.100 0.157 0.000 1.028 236 T CB 1.145 70.120 68.868 0.179 0.000 0.951 236 T HN 0.747 nan 8.240 nan 0.000 0.460 237 E N 2.309 122.571 120.200 0.102 0.000 2.108 237 E HA -0.174 4.176 4.350 -0.000 0.000 0.203 237 E C 1.603 178.240 176.600 0.061 0.000 1.022 237 E CA 1.673 58.108 56.400 0.059 0.000 0.823 237 E CB 0.000 29.725 29.700 0.041 0.000 0.744 237 E HN 0.539 nan 8.360 nan 0.000 0.456 238 S N -0.848 114.900 115.700 0.080 0.000 2.561 238 S HA 0.080 4.550 4.470 -0.000 0.000 0.225 238 S C 1.388 176.051 174.600 0.105 0.000 0.977 238 S CA 0.460 58.705 58.200 0.075 0.000 0.926 238 S CB 0.271 63.512 63.200 0.068 0.000 0.769 238 S HN 0.441 nan 8.310 nan 0.000 0.533 239 A N 0.965 123.877 122.820 0.154 0.000 1.911 239 A HA 0.264 4.584 4.320 -0.000 0.000 0.212 239 A C 1.866 179.621 177.584 0.284 0.000 1.189 239 A CA 0.339 52.515 52.037 0.231 0.000 0.639 239 A CB -0.550 18.618 19.000 0.280 0.000 0.839 239 A HN 0.450 nan 8.150 nan 0.000 0.449 240 L N -0.621 120.724 121.223 0.205 0.000 2.187 240 L HA -0.175 4.165 4.340 -0.000 0.000 0.213 240 L C 2.523 179.378 176.870 -0.026 0.000 1.100 240 L CA 1.354 56.156 54.840 -0.064 0.000 0.765 240 L CB -0.228 41.703 42.059 -0.213 0.000 0.904 240 L HN 0.454 nan 8.230 nan 0.000 0.437 241 A N -1.277 121.560 122.820 0.030 0.000 2.044 241 A HA -0.123 4.197 4.320 -0.000 0.000 0.213 241 A C 2.101 179.720 177.584 0.058 0.000 1.169 241 A CA 0.610 52.662 52.037 0.026 0.000 0.724 241 A CB -0.095 18.915 19.000 0.016 0.000 0.840 241 A HN 0.448 nan 8.150 nan 0.000 0.463 242 E N -0.395 119.857 120.200 0.088 0.000 2.158 242 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 242 E C 1.544 178.207 176.600 0.105 0.000 0.982 242 E CA 0.838 57.291 56.400 0.089 0.000 0.823 242 E CB 0.042 29.799 29.700 0.094 0.000 0.766 242 E HN 0.217 nan 8.360 nan 0.000 0.468 243 V N 0.682 120.689 119.914 0.156 0.000 3.078 243 V HA -0.148 3.972 4.120 -0.000 0.000 0.265 243 V C 2.010 178.180 176.094 0.127 0.000 1.122 243 V CA 1.383 63.789 62.300 0.178 0.000 1.141 243 V CB -0.310 31.718 31.823 0.341 0.000 0.735 243 V HN 0.432 nan 8.190 nan 0.000 0.498 244 A N -0.780 122.108 122.820 0.112 0.000 1.933 244 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 244 A C 1.835 179.453 177.584 0.058 0.000 1.175 244 A CA 1.459 53.550 52.037 0.091 0.000 0.628 244 A CB -0.253 18.787 19.000 0.066 0.000 0.814 244 A HN 0.610 nan 8.150 nan 0.000 0.444 245 E N 0.040 120.269 120.200 0.048 0.000 2.598 245 E HA 0.124 4.474 4.350 -0.000 0.000 0.233 245 E C -0.150 176.468 176.600 0.029 0.000 1.173 245 E CA -0.353 56.067 56.400 0.033 0.000 1.473 245 E CB 0.212 29.929 29.700 0.029 0.000 1.398 245 E HN 0.331 nan 8.360 nan 0.000 0.431 246 R N 0.000 120.516 120.500 0.027 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.111 56.100 0.018 0.000 0.921 246 R CB 0.000 30.313 30.300 0.021 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535