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 2qbk_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 I N 0.368 120.926 120.570 -0.020 0.000 3.276 2 I HA 0.956 5.126 4.170 -0.000 0.000 0.306 2 I C 0.520 176.521 176.117 -0.194 0.000 1.060 2 I CA 0.176 61.419 61.300 -0.096 0.000 1.133 2 I CB 0.106 37.938 38.000 -0.280 0.000 1.473 2 I HN 0.798 nan 8.210 nan 0.000 0.649 3 G N 0.934 109.405 108.800 -0.548 0.000 3.042 3 G HA2 0.733 4.693 3.960 -0.000 0.000 0.278 3 G HA3 0.733 4.693 3.960 -0.000 0.000 0.278 3 G C -1.392 173.105 174.900 -0.672 0.000 1.371 3 G CA -0.759 44.199 45.100 -0.236 0.000 1.009 3 G HN 0.467 nan 8.290 nan 0.000 0.523 4 L N 0.090 121.233 121.223 -0.134 0.000 2.354 4 L HA 0.506 4.846 4.340 -0.000 0.000 0.269 4 L C -0.034 176.875 176.870 0.064 0.000 1.005 4 L CA -1.091 53.678 54.840 -0.118 0.000 0.819 4 L CB 1.408 43.359 42.059 -0.180 0.000 1.311 4 L HN 0.222 nan 8.230 nan 0.000 0.423 5 V N 2.113 122.028 119.914 0.001 0.000 2.408 5 V HA 0.624 4.744 4.120 -0.000 0.000 0.267 5 V C 0.851 176.833 176.094 -0.186 0.000 1.047 5 V CA -0.082 62.088 62.300 -0.216 0.000 0.937 5 V CB 0.794 32.219 31.823 -0.664 0.000 0.999 5 V HN 0.983 nan 8.190 nan 0.000 0.472 6 G N 4.143 112.857 108.800 -0.144 0.000 2.971 6 G HA2 0.651 4.611 3.960 -0.000 0.000 0.235 6 G HA3 0.651 4.611 3.960 -0.000 0.000 0.235 6 G C -0.855 173.987 174.900 -0.097 0.000 1.351 6 G CA -0.626 44.424 45.100 -0.085 0.000 1.039 6 G HN 0.556 nan 8.290 nan 0.000 0.563 7 K N 0.260 120.631 120.400 -0.048 0.000 2.581 7 K HA 0.277 4.597 4.320 -0.000 0.000 0.249 7 K C -0.816 175.772 176.600 -0.019 0.000 0.966 7 K CA -0.617 55.650 56.287 -0.033 0.000 0.811 7 K CB 1.913 34.404 32.500 -0.014 0.000 1.223 7 K HN 0.471 nan 8.250 nan 0.000 0.438 8 K N 2.251 122.639 120.400 -0.020 0.000 2.355 8 K HA 0.188 4.508 4.320 -0.000 0.000 0.270 8 K C -0.170 176.426 176.600 -0.006 0.000 1.003 8 K CA 0.071 56.350 56.287 -0.014 0.000 0.957 8 K CB 0.922 33.412 32.500 -0.016 0.000 0.939 8 K HN 0.314 nan 8.250 nan 0.000 0.482 9 V N 2.563 122.474 119.914 -0.005 0.000 6.000 9 V HA 0.125 4.245 4.120 -0.000 0.000 0.968 9 V C -0.100 175.993 176.094 -0.001 0.000 2.681 9 V CA 0.393 62.692 62.300 -0.001 0.000 4.993 9 V CB -0.204 31.620 31.823 0.003 0.000 0.252 9 V HN 0.957 nan 8.190 nan 0.000 0.680 10 G N -0.331 108.466 108.800 -0.004 0.000 3.392 10 G HA2 0.608 4.568 3.960 -0.000 0.000 0.188 10 G HA3 0.608 4.568 3.960 -0.000 0.000 0.188 10 G C 0.300 175.196 174.900 -0.006 0.000 1.485 10 G CA -0.156 44.941 45.100 -0.004 0.000 0.943 10 G HN 0.553 nan 8.290 nan 0.000 0.627 11 M N 0.734 120.328 119.600 -0.011 0.000 3.976 11 M HA -0.099 4.381 4.480 -0.000 0.000 0.158 11 M C -0.775 175.518 176.300 -0.011 0.000 1.519 11 M CA 0.317 55.608 55.300 -0.015 0.000 1.075 11 M CB -2.421 30.172 32.600 -0.013 0.000 1.340 11 M HN 0.627 nan 8.290 nan 0.000 0.271 12 T N 2.062 116.606 114.554 -0.016 0.000 2.762 12 T HA 0.747 5.097 4.350 -0.000 0.000 0.301 12 T C -0.209 174.471 174.700 -0.034 0.000 1.299 12 T CA -1.236 60.858 62.100 -0.009 0.000 1.005 12 T CB 2.487 71.362 68.868 0.010 0.000 1.377 12 T HN 0.646 nan 8.240 nan 0.000 0.504 13 R N 0.656 121.134 120.500 -0.037 0.000 2.643 13 R HA 0.833 5.173 4.340 -0.000 0.000 0.272 13 R C -0.924 175.337 176.300 -0.066 0.000 0.995 13 R CA -0.918 55.101 56.100 -0.134 0.000 1.032 13 R CB 1.206 31.335 30.300 -0.285 0.000 1.126 13 R HN 0.696 nan 8.270 nan 0.000 0.505 14 I N 2.273 122.758 120.570 -0.143 0.000 2.649 14 I HA 0.253 4.423 4.170 -0.000 0.000 0.275 14 I C -1.273 174.845 176.117 0.001 0.000 1.180 14 I CA -0.990 60.321 61.300 0.019 0.000 1.049 14 I CB 0.505 38.514 38.000 0.014 0.000 1.234 14 I HN 0.512 nan 8.210 nan 0.000 0.506 15 F N 3.902 123.850 119.950 -0.003 0.000 2.595 15 F HA 0.183 4.710 4.527 -0.000 0.000 0.359 15 F C 1.315 177.113 175.800 -0.003 0.000 1.147 15 F CA 0.412 58.410 58.000 -0.003 0.000 1.341 15 F CB 0.191 39.190 39.000 -0.002 0.000 1.104 15 F HN 0.285 nan 8.300 nan 0.000 0.603 16 T N 1.047 115.697 114.554 0.159 0.000 2.936 16 T HA 0.266 4.616 4.350 -0.000 0.000 0.282 16 T C 0.832 175.585 174.700 0.088 0.000 1.003 16 T CA -0.668 61.486 62.100 0.090 0.000 1.005 16 T CB 1.316 70.211 68.868 0.045 0.000 1.097 16 T HN 0.548 nan 8.240 nan 0.000 0.532 17 E N 0.304 120.537 120.200 0.055 0.000 2.516 17 E HA -0.048 4.302 4.350 -0.000 0.000 0.199 17 E C 0.622 177.243 176.600 0.036 0.000 1.069 17 E CA 0.671 57.095 56.400 0.041 0.000 0.876 17 E CB -0.400 29.317 29.700 0.027 0.000 0.843 17 E HN 0.717 nan 8.360 nan 0.000 0.530 18 D N -0.709 119.715 120.400 0.040 0.000 2.379 18 D HA 0.193 4.833 4.640 -0.000 0.000 0.218 18 D C 1.335 177.660 176.300 0.042 0.000 1.006 18 D CA 0.452 54.471 54.000 0.032 0.000 0.893 18 D CB 0.131 40.946 40.800 0.024 0.000 1.019 18 D HN 0.211 nan 8.370 nan 0.000 0.503 19 G N -0.415 108.424 108.800 0.065 0.000 2.148 19 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.120 19 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.120 19 G C -0.413 174.537 174.900 0.083 0.000 1.034 19 G CA -0.108 45.044 45.100 0.087 0.000 0.710 19 G HN 0.293 nan 8.290 nan 0.000 0.495 20 V N 0.786 120.735 119.914 0.059 0.000 2.483 20 V HA 0.784 4.904 4.120 -0.000 0.000 0.295 20 V C 0.538 176.591 176.094 -0.069 0.000 1.035 20 V CA -0.286 62.014 62.300 0.001 0.000 0.896 20 V CB 1.807 33.622 31.823 -0.013 0.000 0.986 20 V HN 0.385 nan 8.190 nan 0.000 0.447 21 S N 4.900 120.489 115.700 -0.184 0.000 2.429 21 S HA 0.670 5.140 4.470 -0.000 0.000 0.302 21 S C -0.616 173.817 174.600 -0.279 0.000 1.115 21 S CA -0.504 57.430 58.200 -0.444 0.000 1.095 21 S CB 0.168 63.003 63.200 -0.609 0.000 0.987 21 S HN 0.524 nan 8.310 nan 0.000 0.474 22 I N 7.104 127.522 120.570 -0.254 0.000 2.355 22 I HA 0.359 4.529 4.170 -0.000 0.000 0.288 22 I C -2.214 173.819 176.117 -0.140 0.000 0.999 22 I CA -2.446 58.763 61.300 -0.151 0.000 1.163 22 I CB 1.902 39.845 38.000 -0.095 0.000 1.316 22 I HN 0.426 nan 8.210 nan 0.000 0.454 23 P HA 0.247 nan 4.420 nan 0.000 0.273 23 P C -1.008 176.253 177.300 -0.065 0.000 1.250 23 P CA -0.278 62.770 63.100 -0.088 0.000 0.793 23 P CB 0.954 32.611 31.700 -0.072 0.000 1.011 24 V N -0.238 119.646 119.914 -0.050 0.000 2.915 24 V HA 0.200 4.320 4.120 -0.000 0.000 0.273 24 V C -1.412 174.665 176.094 -0.029 0.000 1.538 24 V CA -0.313 61.964 62.300 -0.039 0.000 0.946 24 V CB 1.748 33.550 31.823 -0.036 0.000 1.183 24 V HN 0.437 nan 8.190 nan 0.000 0.446 25 T N 6.274 120.811 114.554 -0.029 0.000 2.728 25 T HA 0.435 4.785 4.350 -0.000 0.000 0.296 25 T C -0.090 174.599 174.700 -0.019 0.000 0.940 25 T CA -0.148 61.938 62.100 -0.023 0.000 1.013 25 T CB 0.986 69.839 68.868 -0.026 0.000 0.912 25 T HN 0.760 nan 8.240 nan 0.000 0.484 26 V N 6.622 126.529 119.914 -0.012 0.000 2.352 26 V HA 0.240 4.360 4.120 -0.000 0.000 0.253 26 V C 0.576 176.668 176.094 -0.004 0.000 1.083 26 V CA -0.419 61.877 62.300 -0.006 0.000 0.993 26 V CB -0.947 30.876 31.823 -0.000 0.000 1.111 26 V HN 0.753 nan 8.190 nan 0.000 0.490 27 I N 3.361 123.929 120.570 -0.004 0.000 2.713 27 I HA 0.462 4.632 4.170 -0.000 0.000 0.300 27 I C 0.376 176.497 176.117 0.006 0.000 1.009 27 I CA -0.372 60.926 61.300 -0.003 0.000 1.305 27 I CB 1.234 39.232 38.000 -0.003 0.000 1.430 27 I HN 0.564 nan 8.210 nan 0.000 0.546 28 E N 3.469 123.670 120.200 0.001 0.000 2.216 28 E HA 0.425 4.775 4.350 -0.000 0.000 0.260 28 E C -1.756 174.844 176.600 0.001 0.000 0.880 28 E CA -0.535 55.868 56.400 0.005 0.000 0.765 28 E CB 1.786 31.488 29.700 0.003 0.000 1.174 28 E HN 0.358 nan 8.360 nan 0.000 0.417 29 V N 5.397 125.315 119.914 0.008 0.000 2.294 29 V HA 0.163 4.283 4.120 -0.000 0.000 0.272 29 V C 0.003 176.092 176.094 -0.009 0.000 1.027 29 V CA -0.436 61.862 62.300 -0.004 0.000 0.823 29 V CB 1.117 32.941 31.823 0.001 0.000 1.030 29 V HN 0.759 nan 8.190 nan 0.000 0.457 30 E N 4.307 124.505 120.200 -0.003 0.000 2.320 30 E HA 0.535 4.885 4.350 -0.000 0.000 0.234 30 E C 0.670 177.269 176.600 -0.000 0.000 1.290 30 E CA 0.247 56.648 56.400 0.001 0.000 1.545 30 E CB 0.340 30.047 29.700 0.012 0.000 1.379 30 E HN 0.910 nan 8.360 nan 0.000 0.437 31 A N 1.788 124.597 122.820 -0.019 0.000 2.202 31 A HA -0.194 4.126 4.320 -0.000 0.000 0.597 31 A C -0.662 176.922 177.584 0.000 0.000 0.318 31 A CA -0.194 51.827 52.037 -0.027 0.000 0.265 31 A CB -0.934 18.054 19.000 -0.019 0.000 3.467 31 A HN 0.461 nan 8.150 nan 0.000 0.477 32 N N 1.704 120.397 118.700 -0.012 0.000 2.719 32 N HA 0.402 5.142 4.740 -0.000 0.000 0.243 32 N C 0.321 175.863 175.510 0.052 0.000 1.104 32 N CA -0.022 53.057 53.050 0.048 0.000 0.981 32 N CB 0.718 39.230 38.487 0.042 0.000 1.290 32 N HN 0.702 nan 8.380 nan 0.000 0.513 33 R N 0.129 120.672 120.500 0.072 0.000 2.413 33 R HA 0.117 4.457 4.340 -0.000 0.000 0.333 33 R C 0.037 176.400 176.300 0.104 0.000 1.074 33 R CA -0.565 55.578 56.100 0.072 0.000 0.982 33 R CB -0.053 30.287 30.300 0.066 0.000 0.981 33 R HN 0.154 nan 8.270 nan 0.000 0.452 34 V N 4.774 124.739 119.914 0.085 0.000 2.621 34 V HA -0.141 3.979 4.120 -0.000 0.000 0.300 34 V C 0.918 177.086 176.094 0.124 0.000 1.031 34 V CA 1.362 63.723 62.300 0.102 0.000 1.210 34 V CB 0.355 32.220 31.823 0.070 0.000 0.864 34 V HN 1.028 nan 8.190 nan 0.000 0.477 35 T N 4.136 118.773 114.554 0.139 0.000 3.043 35 T HA 0.134 4.484 4.350 -0.000 0.000 0.263 35 T C 0.434 175.230 174.700 0.160 0.000 1.094 35 T CA 0.829 63.020 62.100 0.150 0.000 1.127 35 T CB -0.218 68.701 68.868 0.085 0.000 0.905 35 T HN 1.194 nan 8.240 nan 0.000 0.490 36 Q N -0.303 119.577 119.800 0.134 0.000 2.795 36 Q HA 0.456 4.796 4.340 -0.000 0.000 0.225 36 Q C -2.001 174.044 176.000 0.075 0.000 0.967 36 Q CA -0.721 55.151 55.803 0.115 0.000 1.105 36 Q CB 0.571 29.401 28.738 0.153 0.000 1.759 36 Q HN -0.002 nan 8.270 nan 0.000 0.514 37 V N 3.379 123.321 119.914 0.047 0.000 2.686 37 V HA 0.315 4.435 4.120 -0.000 0.000 0.295 37 V C -0.109 175.965 176.094 -0.034 0.000 1.055 37 V CA -0.147 62.160 62.300 0.013 0.000 1.050 37 V CB 1.259 33.090 31.823 0.014 0.000 0.984 37 V HN 0.686 nan 8.190 nan 0.000 0.482 38 K N 3.292 123.633 120.400 -0.099 0.000 2.389 38 K HA 0.320 4.640 4.320 -0.000 0.000 0.261 38 K C -0.675 175.762 176.600 -0.272 0.000 1.014 38 K CA -0.637 55.519 56.287 -0.219 0.000 0.920 38 K CB 1.275 33.543 32.500 -0.387 0.000 1.149 38 K HN 0.733 nan 8.250 nan 0.000 0.444 39 D N 2.305 122.602 120.400 -0.172 0.000 2.423 39 D HA -0.031 4.609 4.640 -0.000 0.000 0.238 39 D C 0.960 177.164 176.300 -0.160 0.000 1.142 39 D CA -0.373 53.550 54.000 -0.129 0.000 0.884 39 D CB 0.883 41.642 40.800 -0.068 0.000 1.199 39 D HN 0.311 nan 8.370 nan 0.000 0.438 40 L N 1.580 122.744 121.223 -0.097 0.000 2.554 40 L HA 0.329 4.669 4.340 -0.000 0.000 0.226 40 L C 1.528 178.395 176.870 -0.006 0.000 1.137 40 L CA 0.962 55.774 54.840 -0.048 0.000 0.863 40 L CB -1.062 40.991 42.059 -0.009 0.000 0.985 40 L HN 0.369 nan 8.230 nan 0.000 0.451 41 A N -0.512 122.299 122.820 -0.016 0.000 2.324 41 A HA 0.206 4.526 4.320 -0.000 0.000 0.220 41 A C 1.744 179.327 177.584 -0.002 0.000 1.209 41 A CA 0.349 52.386 52.037 0.000 0.000 0.918 41 A CB -0.289 18.710 19.000 -0.001 0.000 0.959 41 A HN 0.410 nan 8.150 nan 0.000 0.507 42 N N -0.536 118.153 118.700 -0.018 0.000 2.184 42 N HA 0.132 4.872 4.740 -0.000 0.000 0.206 42 N C -0.053 175.452 175.510 -0.008 0.000 1.151 42 N CA 1.000 54.041 53.050 -0.015 0.000 0.878 42 N CB 0.463 38.933 38.487 -0.028 0.000 1.014 42 N HN 0.367 nan 8.380 nan 0.000 0.512 43 D N -2.434 117.963 120.400 -0.004 0.000 2.017 43 D HA 0.279 4.919 4.640 -0.000 0.000 0.336 43 D C 0.600 177.029 176.300 0.217 0.000 1.104 43 D CA 0.606 54.647 54.000 0.068 0.000 0.965 43 D CB 0.395 41.119 40.800 -0.127 0.000 1.864 43 D HN 0.043 nan 8.370 nan 0.000 0.538 44 G N 0.277 109.169 108.800 0.152 0.000 2.141 44 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.164 44 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.164 44 G C -0.430 174.686 174.900 0.360 0.000 1.009 44 G CA -0.000 45.231 45.100 0.218 0.000 0.677 44 G HN 0.522 nan 8.290 nan 0.000 0.508 45 Y N -2.967 117.343 120.300 0.016 0.000 2.717 45 Y HA 0.718 5.268 4.550 -0.000 0.000 0.345 45 Y C -0.814 175.102 175.900 0.026 0.000 1.187 45 Y CA -2.254 55.858 58.100 0.021 0.000 1.128 45 Y CB 0.418 38.890 38.460 0.020 0.000 1.360 45 Y HN 0.050 nan 8.280 nan 0.000 0.467 46 R N 2.203 122.730 120.500 0.045 0.000 2.220 46 R HA 0.835 5.175 4.340 -0.000 0.000 0.340 46 R C -0.522 175.794 176.300 0.026 0.000 1.076 46 R CA 0.144 56.230 56.100 -0.024 0.000 0.920 46 R CB 0.613 30.931 30.300 0.030 0.000 1.062 46 R HN 0.990 nan 8.270 nan 0.000 0.469 47 A N 3.280 126.051 122.820 -0.082 0.000 2.533 47 A HA 0.796 5.116 4.320 -0.000 0.000 0.293 47 A C -1.264 176.344 177.584 0.039 0.000 1.228 47 A CA -0.732 51.336 52.037 0.052 0.000 0.689 47 A CB 1.890 20.993 19.000 0.172 0.000 1.303 47 A HN 0.639 nan 8.150 nan 0.000 0.444 48 I N -0.246 120.402 120.570 0.130 0.000 2.715 48 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 48 I C -1.253 174.987 176.117 0.204 0.000 1.371 48 I CA -0.141 61.237 61.300 0.130 0.000 1.056 48 I CB 1.737 39.801 38.000 0.106 0.000 1.339 48 I HN 0.872 nan 8.210 nan 0.000 0.425 49 Q N 6.472 126.369 119.800 0.161 0.000 2.230 49 Q HA 0.725 5.065 4.340 -0.000 0.000 0.253 49 Q C -1.328 174.786 176.000 0.190 0.000 0.919 49 Q CA -0.589 55.317 55.803 0.172 0.000 0.908 49 Q CB 2.091 30.892 28.738 0.104 0.000 1.245 49 Q HN 0.643 nan 8.270 nan 0.000 0.437 50 V N -0.138 119.931 119.914 0.258 0.000 3.105 50 V HA 0.850 4.970 4.120 -0.000 0.000 0.311 50 V C -1.001 175.290 176.094 0.328 0.000 1.287 50 V CA -0.479 61.982 62.300 0.269 0.000 1.066 50 V CB 2.173 34.169 31.823 0.289 0.000 1.105 50 V HN 0.838 nan 8.190 nan 0.000 0.462 51 T N -0.179 114.576 114.554 0.336 0.000 2.885 51 T HA 0.633 4.983 4.350 -0.000 0.000 0.322 51 T C -0.112 174.779 174.700 0.317 0.000 1.387 51 T CA 0.323 62.664 62.100 0.401 0.000 1.041 51 T CB 1.905 70.960 68.868 0.311 0.000 1.287 51 T HN 0.924 nan 8.240 nan 0.000 0.491 52 T N 0.059 114.819 114.554 0.344 0.000 3.048 52 T HA 0.303 4.653 4.350 -0.000 0.000 0.254 52 T C 1.393 176.175 174.700 0.136 0.000 0.942 52 T CA 0.474 62.682 62.100 0.181 0.000 0.931 52 T CB 0.144 69.083 68.868 0.118 0.000 1.220 52 T HN 0.727 nan 8.240 nan 0.000 0.503 53 G N 1.275 110.188 108.800 0.189 0.000 2.467 53 G HA2 0.494 4.454 3.960 -0.000 0.000 0.243 53 G HA3 0.494 4.454 3.960 -0.000 0.000 0.243 53 G C -0.191 174.743 174.900 0.056 0.000 1.521 53 G CA 0.291 45.465 45.100 0.123 0.000 1.055 53 G HN 0.713 nan 8.290 nan 0.000 0.553 54 A N -1.319 121.522 122.820 0.034 0.000 2.601 54 A HA 0.449 4.769 4.320 -0.000 0.000 0.292 54 A C 0.016 177.591 177.584 -0.015 0.000 1.284 54 A CA -0.558 51.463 52.037 -0.027 0.000 0.893 54 A CB 0.242 19.223 19.000 -0.032 0.000 1.440 54 A HN 0.344 nan 8.150 nan 0.000 0.510 55 K N 1.197 121.594 120.400 -0.006 0.000 2.580 55 K HA -0.067 4.253 4.320 -0.000 0.000 0.278 55 K C 1.188 177.787 176.600 -0.002 0.000 0.960 55 K CA 0.888 57.186 56.287 0.018 0.000 0.988 55 K CB 0.549 33.079 32.500 0.050 0.000 0.887 55 K HN 0.814 nan 8.250 nan 0.000 0.509 56 K N 1.234 121.640 120.400 0.011 0.000 2.643 56 K HA 0.002 4.322 4.320 -0.000 0.000 0.193 56 K C 0.645 177.246 176.600 0.001 0.000 1.027 56 K CA 0.981 57.271 56.287 0.005 0.000 1.033 56 K CB -0.189 32.318 32.500 0.011 0.000 0.827 56 K HN 0.575 nan 8.250 nan 0.000 0.500 57 A N 0.758 123.579 122.820 0.000 0.000 2.816 57 A HA -0.279 4.041 4.320 -0.000 0.000 0.270 57 A C 1.135 178.729 177.584 0.016 0.000 1.413 57 A CA 1.454 53.493 52.037 0.003 0.000 0.866 57 A CB -2.201 16.790 19.000 -0.014 0.000 1.032 57 A HN 0.761 nan 8.150 nan 0.000 0.642 58 N N -1.579 117.134 118.700 0.020 0.000 2.474 58 N HA 0.067 4.807 4.740 -0.000 0.000 0.224 58 N C 1.205 176.730 175.510 0.025 0.000 1.092 58 N CA 0.127 53.189 53.050 0.020 0.000 0.844 58 N CB 0.306 38.801 38.487 0.015 0.000 1.381 58 N HN 0.537 nan 8.380 nan 0.000 0.458 59 R N 1.571 122.088 120.500 0.029 0.000 2.356 59 R HA 0.155 4.495 4.340 -0.000 0.000 0.234 59 R C -0.022 176.302 176.300 0.040 0.000 0.929 59 R CA 0.008 56.125 56.100 0.029 0.000 1.084 59 R CB 0.313 30.629 30.300 0.027 0.000 1.105 59 R HN 0.058 nan 8.270 nan 0.000 0.515 60 V N 0.293 120.239 119.914 0.054 0.000 2.353 60 V HA 0.184 4.304 4.120 -0.000 0.000 0.264 60 V C 0.829 176.959 176.094 0.061 0.000 1.049 60 V CA -1.046 61.303 62.300 0.081 0.000 0.896 60 V CB 0.488 32.393 31.823 0.137 0.000 1.025 60 V HN 0.153 nan 8.190 nan 0.000 0.475 61 T N 1.968 116.545 114.554 0.039 0.000 2.906 61 T HA 0.128 4.478 4.350 -0.000 0.000 0.320 61 T C 1.022 175.743 174.700 0.035 0.000 1.088 61 T CA 0.225 62.340 62.100 0.025 0.000 1.120 61 T CB 0.644 69.515 68.868 0.006 0.000 1.000 61 T HN 0.695 nan 8.240 nan 0.000 0.550 62 K N 2.591 123.008 120.400 0.029 0.000 2.074 62 K HA -0.023 4.297 4.320 -0.000 0.000 0.209 62 K C -0.706 175.914 176.600 0.033 0.000 1.048 62 K CA 1.756 58.064 56.287 0.034 0.000 0.926 62 K CB -1.392 31.122 32.500 0.023 0.000 0.713 62 K HN 0.529 nan 8.250 nan 0.000 0.444 63 P HA -0.160 nan 4.420 nan 0.000 0.215 63 P C 0.768 178.073 177.300 0.009 0.000 1.157 63 P CA 1.231 64.336 63.100 0.008 0.000 0.868 63 P CB 0.107 31.804 31.700 -0.005 0.000 0.788 64 E N -0.605 119.585 120.200 -0.017 0.000 2.070 64 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 64 E C 2.020 178.591 176.600 -0.049 0.000 1.004 64 E CA 1.490 57.830 56.400 -0.101 0.000 0.805 64 E CB -0.521 29.147 29.700 -0.054 0.000 0.744 64 E HN 0.139 nan 8.360 nan 0.000 0.451 65 A N 0.796 123.691 122.820 0.125 0.000 1.855 65 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 65 A C 2.470 180.162 177.584 0.181 0.000 1.191 65 A CA 1.627 53.812 52.037 0.247 0.000 0.613 65 A CB -1.198 17.901 19.000 0.166 0.000 0.829 65 A HN 0.389 nan 8.150 nan 0.000 0.442 66 G N -1.332 107.528 108.800 0.100 0.000 2.475 66 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.220 66 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.220 66 G C 1.617 176.565 174.900 0.081 0.000 1.125 66 G CA 1.491 46.634 45.100 0.071 0.000 0.755 66 G HN 0.667 nan 8.290 nan 0.000 0.565 67 H N -0.004 119.031 119.070 -0.058 0.000 2.333 67 H HA 0.088 4.644 4.556 0.000 0.000 0.302 67 H C 2.306 177.597 175.328 -0.060 0.000 1.075 67 H CA 0.874 56.851 56.048 -0.119 0.000 1.348 67 H CB -0.475 29.130 29.762 -0.261 0.000 1.393 67 H HN 0.404 nan 8.280 nan 0.000 0.509 68 F N 0.785 120.843 119.950 0.180 0.000 2.046 68 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 68 F C 2.985 178.836 175.800 0.085 0.000 1.123 68 F CA 1.072 59.125 58.000 0.090 0.000 1.199 68 F CB -0.419 38.598 39.000 0.028 0.000 0.972 68 F HN 0.267 nan 8.300 nan 0.000 0.474 69 A N -0.127 122.860 122.820 0.278 0.000 1.986 69 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 69 A C 2.224 179.877 177.584 0.116 0.000 1.171 69 A CA 1.708 53.837 52.037 0.154 0.000 0.640 69 A CB -0.740 18.326 19.000 0.110 0.000 0.811 69 A HN 0.237 nan 8.150 nan 0.000 0.451 70 K N 0.016 120.483 120.400 0.112 0.000 2.127 70 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 70 K C 1.057 177.701 176.600 0.074 0.000 1.047 70 K CA 1.586 57.907 56.287 0.058 0.000 0.927 70 K CB -0.416 32.082 32.500 -0.003 0.000 0.716 70 K HN 0.526 nan 8.250 nan 0.000 0.450 71 A N -0.976 121.920 122.820 0.127 0.000 3.509 71 A HA 0.564 4.884 4.320 -0.000 0.000 0.188 71 A C 0.306 177.963 177.584 0.122 0.000 1.116 71 A CA 0.019 52.127 52.037 0.118 0.000 0.859 71 A CB -0.088 18.998 19.000 0.143 0.000 1.471 71 A HN 0.173 nan 8.150 nan 0.000 0.606 72 G N 0.472 109.342 108.800 0.117 0.000 3.003 72 G HA2 0.413 4.373 3.960 -0.000 0.000 0.266 72 G HA3 0.413 4.373 3.960 -0.000 0.000 0.266 72 G C 0.310 175.272 174.900 0.102 0.000 0.755 72 G CA 0.468 45.624 45.100 0.093 0.000 2.061 72 G HN 1.169 nan 8.290 nan 0.000 0.599 73 V N 0.700 120.684 119.914 0.118 0.000 2.953 73 V HA 0.170 4.290 4.120 -0.000 0.000 0.304 73 V C 0.677 176.722 176.094 -0.082 0.000 1.138 73 V CA 1.206 63.559 62.300 0.088 0.000 1.266 73 V CB 1.121 33.009 31.823 0.109 0.000 0.923 73 V HN 0.809 nan 8.190 nan 0.000 0.505 74 E N 4.051 124.055 120.200 -0.326 0.000 2.925 74 E HA 0.428 4.778 4.350 -0.000 0.000 0.109 74 E C -0.027 176.244 176.600 -0.548 0.000 0.832 74 E CA 0.501 56.713 56.400 -0.313 0.000 1.502 74 E CB 0.117 29.725 29.700 -0.153 0.000 0.930 74 E HN 1.823 nan 8.360 nan 0.000 0.374 75 A N -0.509 121.618 122.820 -1.155 0.000 6.082 75 A HA 0.169 4.489 4.320 -0.000 0.000 0.269 75 A C 0.830 177.930 177.584 -0.807 0.000 2.078 75 A CA 0.906 52.204 52.037 -1.232 0.000 0.711 75 A CB -1.642 17.099 19.000 -0.432 0.000 1.114 75 A HN 1.401 nan 8.150 nan 0.000 0.371 76 G N -3.497 105.184 108.800 -0.199 0.000 2.326 76 G HA2 0.465 4.425 3.960 -0.000 0.000 0.413 76 G HA3 0.465 4.425 3.960 -0.000 0.000 0.413 76 G C -0.008 174.988 174.900 0.161 0.000 1.444 76 G CA 0.639 45.777 45.100 0.063 0.000 1.002 76 G HN 1.254 nan 8.290 nan 0.000 0.649 77 R N 0.053 120.666 120.500 0.190 0.000 2.109 77 R HA 0.239 4.579 4.340 -0.000 0.000 0.227 77 R C 1.711 178.022 176.300 0.018 0.000 1.132 77 R CA 2.055 58.261 56.100 0.178 0.000 0.907 77 R CB -0.426 30.099 30.300 0.374 0.000 0.825 77 R HN 1.050 nan 8.270 nan 0.000 0.432 78 G N -0.907 107.726 108.800 -0.278 0.000 3.021 78 G HA2 0.514 4.474 3.960 -0.000 0.000 0.290 78 G HA3 0.514 4.474 3.960 -0.000 0.000 0.290 78 G C -1.624 172.632 174.900 -1.074 0.000 1.291 78 G CA -0.700 43.981 45.100 -0.698 0.000 0.834 78 G HN -0.066 nan 8.290 nan 0.000 0.564 79 L N 0.104 120.648 121.223 -1.132 0.000 2.346 79 L HA 0.626 4.966 4.340 -0.000 0.000 0.276 79 L C -1.242 175.082 176.870 -0.910 0.000 1.006 79 L CA -0.783 53.580 54.840 -0.794 0.000 0.817 79 L CB 1.394 43.158 42.059 -0.491 0.000 1.272 79 L HN 0.537 nan 8.230 nan 0.000 0.421 80 W N 1.834 123.141 121.300 0.012 0.000 2.756 80 W HA 0.389 5.049 4.660 0.000 0.000 0.333 80 W C 0.151 176.665 176.519 -0.009 0.000 1.025 80 W CA -0.573 56.758 57.345 -0.024 0.000 1.246 80 W CB 2.113 31.570 29.460 -0.005 0.000 1.358 80 W HN 0.594 nan 8.180 nan 0.000 0.444 81 E N 1.090 121.347 120.200 0.096 0.000 2.371 81 E HA 0.408 4.758 4.350 -0.000 0.000 0.257 81 E C -1.385 175.188 176.600 -0.046 0.000 1.134 81 E CA 0.161 56.618 56.400 0.095 0.000 0.919 81 E CB 0.735 30.489 29.700 0.090 0.000 1.025 81 E HN 0.182 nan 8.360 nan 0.000 0.438 82 F N 2.101 122.134 119.950 0.139 0.000 3.228 82 F HA 0.249 4.776 4.527 -0.000 0.000 0.390 82 F C -0.645 175.216 175.800 0.102 0.000 1.235 82 F CA -0.787 57.279 58.000 0.110 0.000 1.236 82 F CB 0.733 39.785 39.000 0.086 0.000 1.855 82 F HN 0.258 nan 8.300 nan 0.000 0.647 83 R N 2.980 123.627 120.500 0.246 0.000 2.583 83 R HA 0.396 4.736 4.340 -0.000 0.000 0.274 83 R C -0.496 175.917 176.300 0.190 0.000 0.998 83 R CA 0.228 56.456 56.100 0.213 0.000 1.081 83 R CB 0.056 30.453 30.300 0.161 0.000 0.940 83 R HN 0.561 nan 8.270 nan 0.000 0.413 84 L N -1.047 120.261 121.223 0.142 0.000 2.485 84 L HA 0.977 5.317 4.340 -0.000 0.000 0.245 84 L C -0.854 176.058 176.870 0.069 0.000 1.137 84 L CA -1.439 53.459 54.840 0.096 0.000 0.954 84 L CB 0.838 42.939 42.059 0.069 0.000 1.560 84 L HN 0.642 nan 8.230 nan 0.000 0.403 85 A N -1.148 121.698 122.820 0.045 0.000 2.590 85 A HA 0.695 5.015 4.320 -0.000 0.000 0.296 85 A C -0.372 177.224 177.584 0.020 0.000 1.050 85 A CA 0.015 52.073 52.037 0.034 0.000 0.697 85 A CB 0.911 19.936 19.000 0.042 0.000 1.277 85 A HN 0.871 nan 8.150 nan 0.000 0.411 86 E N -1.741 118.468 120.200 0.015 0.000 3.680 86 E HA -0.211 4.139 4.350 -0.000 0.000 0.309 86 E C 0.532 177.132 176.600 0.000 0.000 0.793 86 E CA 2.162 58.568 56.400 0.009 0.000 1.083 86 E CB -1.927 27.780 29.700 0.011 0.000 1.548 86 E HN 1.822 nan 8.360 nan 0.000 0.456 87 G N -0.504 108.293 108.800 -0.006 0.000 2.685 87 G HA2 0.699 4.659 3.960 -0.000 0.000 0.298 87 G HA3 0.699 4.659 3.960 -0.000 0.000 0.298 87 G C -0.953 173.927 174.900 -0.034 0.000 1.277 87 G CA -0.519 44.566 45.100 -0.025 0.000 0.986 87 G HN -0.038 nan 8.290 nan 0.000 0.487 88 E N -0.939 119.221 120.200 -0.067 0.000 2.390 88 E HA 0.483 4.833 4.350 -0.000 0.000 0.277 88 E C -1.559 174.934 176.600 -0.179 0.000 0.939 88 E CA -0.606 55.748 56.400 -0.078 0.000 0.769 88 E CB 2.965 32.647 29.700 -0.030 0.000 1.251 88 E HN 0.358 nan 8.360 nan 0.000 0.450 89 E N 1.080 121.183 120.200 -0.162 0.000 2.246 89 E HA 0.325 4.675 4.350 -0.000 0.000 0.266 89 E C -1.375 175.154 176.600 -0.120 0.000 0.880 89 E CA -0.680 55.562 56.400 -0.265 0.000 0.762 89 E CB 0.779 30.387 29.700 -0.155 0.000 1.180 89 E HN 0.230 nan 8.360 nan 0.000 0.416 90 F N 2.791 122.738 119.950 -0.004 0.000 2.539 90 F HA -0.051 4.476 4.527 0.000 0.000 0.393 90 F C 2.075 177.880 175.800 0.008 0.000 1.032 90 F CA 0.397 58.397 58.000 0.000 0.000 1.120 90 F CB -0.611 38.388 39.000 -0.001 0.000 1.014 90 F HN 0.571 nan 8.300 nan 0.000 0.546 91 T N 2.946 117.610 114.554 0.184 0.000 2.238 91 T HA -0.287 4.063 4.350 -0.000 0.000 0.209 91 T C 1.156 175.925 174.700 0.115 0.000 1.608 91 T CA 1.770 63.937 62.100 0.112 0.000 1.140 91 T CB -0.418 68.499 68.868 0.082 0.000 0.854 91 T HN 0.440 nan 8.240 nan 0.000 0.402 92 V N 1.917 121.895 119.914 0.107 0.000 3.098 92 V HA 0.327 4.447 4.120 -0.000 0.000 0.298 92 V C 1.272 177.433 176.094 0.112 0.000 1.200 92 V CA 0.189 62.549 62.300 0.099 0.000 1.321 92 V CB -0.255 31.613 31.823 0.075 0.000 0.947 92 V HN 0.921 nan 8.190 nan 0.000 0.513 93 G N 4.590 113.450 108.800 0.101 0.000 2.249 93 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.281 93 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.281 93 G C 0.501 175.459 174.900 0.097 0.000 0.862 93 G CA 0.807 45.963 45.100 0.093 0.000 1.237 93 G HN 1.079 nan 8.290 nan 0.000 0.340 94 Q N 2.007 121.869 119.800 0.103 0.000 2.451 94 Q HA 0.052 4.392 4.340 -0.000 0.000 0.206 94 Q C 1.092 177.133 176.000 0.069 0.000 0.947 94 Q CA 0.534 56.417 55.803 0.133 0.000 0.937 94 Q CB 0.013 28.804 28.738 0.088 0.000 1.025 94 Q HN 0.705 nan 8.270 nan 0.000 0.511 95 S N 0.061 115.785 115.700 0.039 0.000 3.391 95 S HA -0.157 4.313 4.470 -0.000 0.000 0.458 95 S C -0.632 173.954 174.600 -0.024 0.000 0.812 95 S CA -0.001 58.207 58.200 0.013 0.000 1.366 95 S CB -1.115 62.098 63.200 0.022 0.000 0.943 95 S HN 0.383 nan 8.310 nan 0.000 0.680 96 I N 3.858 124.394 120.570 -0.057 0.000 2.336 96 I HA 0.578 4.748 4.170 -0.000 0.000 0.292 96 I C 0.579 176.621 176.117 -0.124 0.000 0.991 96 I CA 0.158 61.389 61.300 -0.115 0.000 1.227 96 I CB 1.779 39.675 38.000 -0.172 0.000 1.366 96 I HN 0.413 nan 8.210 nan 0.000 0.466 97 S N 3.415 119.037 115.700 -0.129 0.000 2.753 97 S HA 0.482 4.952 4.470 -0.000 0.000 0.302 97 S C 1.311 175.803 174.600 -0.181 0.000 1.104 97 S CA -0.624 57.504 58.200 -0.120 0.000 0.968 97 S CB 1.203 64.361 63.200 -0.070 0.000 1.278 97 S HN 0.372 nan 8.310 nan 0.000 0.549 98 V N 1.988 121.830 119.914 -0.120 0.000 2.688 98 V HA -0.154 3.966 4.120 -0.000 0.000 0.256 98 V C 2.054 178.078 176.094 -0.117 0.000 1.084 98 V CA 2.338 64.577 62.300 -0.102 0.000 1.103 98 V CB -1.627 30.198 31.823 0.002 0.000 0.688 98 V HN 0.869 nan 8.190 nan 0.000 0.480 99 E N 0.962 121.100 120.200 -0.103 0.000 2.273 99 E HA -0.231 4.119 4.350 -0.000 0.000 0.198 99 E C 2.026 178.548 176.600 -0.130 0.000 1.002 99 E CA 1.027 57.380 56.400 -0.078 0.000 0.828 99 E CB -0.652 29.009 29.700 -0.064 0.000 0.747 99 E HN 0.444 nan 8.360 nan 0.000 0.491 100 L N 0.248 121.306 121.223 -0.276 0.000 2.043 100 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 100 L C 0.475 177.167 176.870 -0.297 0.000 1.075 100 L CA 1.694 56.295 54.840 -0.399 0.000 0.752 100 L CB -0.486 41.142 42.059 -0.718 0.000 0.891 100 L HN 0.130 nan 8.230 nan 0.000 0.432 101 F N -2.287 117.632 119.950 -0.052 0.000 2.403 101 F HA 0.494 5.021 4.527 0.000 0.000 0.326 101 F C 0.839 176.621 175.800 -0.031 0.000 1.081 101 F CA -0.196 57.780 58.000 -0.041 0.000 1.041 101 F CB 1.431 40.408 39.000 -0.039 0.000 1.234 101 F HN 0.051 nan 8.300 nan 0.000 0.503 102 A N 0.561 123.493 122.820 0.188 0.000 3.542 102 A HA -0.005 4.315 4.320 -0.000 0.000 0.182 102 A C 0.182 177.801 177.584 0.059 0.000 1.305 102 A CA -0.288 51.803 52.037 0.090 0.000 1.229 102 A CB -0.716 18.317 19.000 0.056 0.000 0.907 102 A HN 0.541 nan 8.150 nan 0.000 0.426 103 D N 1.164 121.598 120.400 0.056 0.000 2.690 103 D HA 0.424 5.064 4.640 -0.000 0.000 0.236 103 D C -0.558 175.764 176.300 0.037 0.000 1.218 103 D CA 0.648 54.669 54.000 0.035 0.000 0.829 103 D CB 0.594 41.410 40.800 0.027 0.000 1.009 103 D HN 0.233 nan 8.370 nan 0.000 0.482 104 V N 1.056 120.996 119.914 0.043 0.000 2.385 104 V HA 0.186 4.306 4.120 -0.000 0.000 0.277 104 V C 0.967 177.030 176.094 -0.051 0.000 1.012 104 V CA -0.803 61.505 62.300 0.015 0.000 0.832 104 V CB 1.793 33.660 31.823 0.073 0.000 1.028 104 V HN -0.188 nan 8.190 nan 0.000 0.436 105 K N 2.596 122.967 120.400 -0.047 0.000 2.444 105 K HA 0.181 4.501 4.320 -0.000 0.000 0.193 105 K C 1.361 177.908 176.600 -0.087 0.000 1.024 105 K CA 0.661 56.910 56.287 -0.063 0.000 1.077 105 K CB 0.106 32.584 32.500 -0.038 0.000 0.833 105 K HN 0.515 nan 8.250 nan 0.000 0.517 106 K N -0.187 120.155 120.400 -0.097 0.000 1.996 106 K HA 0.107 4.427 4.320 -0.000 0.000 0.216 106 K C -0.086 176.424 176.600 -0.150 0.000 1.022 106 K CA 0.923 57.150 56.287 -0.100 0.000 1.007 106 K CB -0.380 32.074 32.500 -0.076 0.000 0.946 106 K HN -0.130 nan 8.250 nan 0.000 0.447 107 V N 0.039 119.827 119.914 -0.210 0.000 3.518 107 V HA -0.214 3.906 4.120 -0.000 0.000 0.504 107 V C -0.249 175.763 176.094 -0.136 0.000 0.682 107 V CA 0.987 63.133 62.300 -0.257 0.000 2.054 107 V CB -0.214 31.435 31.823 -0.289 0.000 2.484 107 V HN 0.708 nan 8.190 nan 0.000 0.508 108 D N -0.164 120.171 120.400 -0.109 0.000 2.760 108 D HA 0.403 5.043 4.640 -0.000 0.000 0.285 108 D C -0.033 176.237 176.300 -0.050 0.000 1.178 108 D CA 1.277 55.243 54.000 -0.057 0.000 1.031 108 D CB 0.825 41.612 40.800 -0.021 0.000 1.544 108 D HN 1.134 nan 8.370 nan 0.000 0.468 109 V N 1.269 121.158 119.914 -0.043 0.000 3.548 109 V HA -0.153 3.967 4.120 -0.000 0.000 0.496 109 V C -0.754 175.322 176.094 -0.029 0.000 0.682 109 V CA 0.713 62.992 62.300 -0.036 0.000 2.033 109 V CB -1.265 30.530 31.823 -0.047 0.000 2.463 109 V HN 0.299 nan 8.190 nan 0.000 0.506 110 T N 4.519 119.056 114.554 -0.028 0.000 3.317 110 T HA 0.562 4.912 4.350 -0.000 0.000 0.361 110 T C 0.685 175.363 174.700 -0.036 0.000 1.499 110 T CA 0.145 62.227 62.100 -0.029 0.000 1.529 110 T CB 1.102 69.955 68.868 -0.025 0.000 0.997 110 T HN 1.308 nan 8.240 nan 0.000 0.624 111 G N 1.341 110.120 108.800 -0.034 0.000 2.583 111 G HA2 0.321 4.281 3.960 -0.000 0.000 0.275 111 G HA3 0.321 4.281 3.960 -0.000 0.000 0.275 111 G C 0.933 175.819 174.900 -0.023 0.000 1.342 111 G CA -0.229 44.851 45.100 -0.033 0.000 1.030 111 G HN 0.420 nan 8.290 nan 0.000 0.520 112 T N -0.962 113.583 114.554 -0.015 0.000 2.634 112 T HA 0.301 4.651 4.350 -0.000 0.000 0.243 112 T C 1.039 175.726 174.700 -0.021 0.000 1.121 112 T CA 1.377 63.472 62.100 -0.010 0.000 1.315 112 T CB -0.297 68.572 68.868 0.000 0.000 0.944 112 T HN 0.663 nan 8.240 nan 0.000 0.402 113 S N -1.638 114.047 115.700 -0.024 0.000 2.655 113 S HA 0.231 4.701 4.470 -0.000 0.000 0.273 113 S C 0.093 174.672 174.600 -0.035 0.000 1.177 113 S CA -0.178 58.000 58.200 -0.036 0.000 0.918 113 S CB 0.315 63.486 63.200 -0.048 0.000 1.217 113 S HN 0.457 nan 8.310 nan 0.000 0.492 114 K N 0.462 120.834 120.400 -0.047 0.000 2.099 114 K HA 0.448 4.768 4.320 -0.000 0.000 0.203 114 K C 1.083 177.659 176.600 -0.041 0.000 1.047 114 K CA 0.894 57.157 56.287 -0.041 0.000 0.963 114 K CB -0.542 31.929 32.500 -0.049 0.000 0.759 114 K HN 1.622 nan 8.250 nan 0.000 0.451 115 G N 2.469 111.228 108.800 -0.068 0.000 2.325 115 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.248 115 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.248 115 G C 0.380 175.228 174.900 -0.087 0.000 1.108 115 G CA 0.103 45.161 45.100 -0.070 0.000 0.881 115 G HN 0.106 nan 8.290 nan 0.000 0.494 116 K N 0.152 120.445 120.400 -0.179 0.000 1.991 116 K HA 0.081 4.401 4.320 -0.000 0.000 0.212 116 K C 2.472 178.819 176.600 -0.422 0.000 1.049 116 K CA 2.245 58.341 56.287 -0.318 0.000 0.932 116 K CB -0.741 31.411 32.500 -0.580 0.000 0.717 116 K HN 1.701 nan 8.250 nan 0.000 0.441 117 G N 0.829 109.369 108.800 -0.433 0.000 3.594 117 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.285 117 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.285 117 G C 1.130 175.815 174.900 -0.357 0.000 1.551 117 G CA 0.735 45.674 45.100 -0.269 0.000 1.061 117 G HN 0.260 nan 8.290 nan 0.000 0.624 118 F N 0.919 120.846 119.950 -0.039 0.000 2.071 118 F HA 0.126 4.653 4.527 -0.000 0.000 0.291 118 F C 2.311 178.083 175.800 -0.047 0.000 1.070 118 F CA 2.540 60.520 58.000 -0.034 0.000 1.262 118 F CB -1.356 37.627 39.000 -0.028 0.000 0.983 118 F HN 2.381 nan 8.300 nan 0.000 0.493 119 A N 0.254 122.700 122.820 -0.624 0.000 5.553 119 A HA 0.261 4.580 4.320 -0.000 0.000 0.268 119 A C 1.227 178.788 177.584 -0.038 0.000 2.171 119 A CA 1.372 53.188 52.037 -0.367 0.000 0.714 119 A CB -2.122 16.732 19.000 -0.244 0.000 1.097 119 A HN 2.966 nan 8.150 nan 0.000 0.349 120 G N -2.972 105.799 108.800 -0.048 0.000 2.785 120 G HA2 0.517 4.477 3.960 -0.000 0.000 0.686 120 G HA3 0.517 4.477 3.960 -0.000 0.000 0.686 120 G C 0.695 175.574 174.900 -0.035 0.000 1.155 120 G CA 0.755 45.869 45.100 0.024 0.000 0.760 120 G HN 3.081 nan 8.290 nan 0.000 0.624 121 T N -1.433 113.106 114.554 -0.025 0.000 2.616 121 T HA 0.447 4.797 4.350 -0.000 0.000 0.327 121 T C 1.694 176.392 174.700 -0.004 0.000 1.049 121 T CA 1.536 63.555 62.100 -0.135 0.000 1.022 121 T CB 0.870 69.649 68.868 -0.149 0.000 1.009 121 T HN 2.347 nan 8.240 nan 0.000 0.535 122 V N -1.523 118.431 119.914 0.068 0.000 1.963 122 V HA -0.212 3.908 4.120 -0.000 0.000 0.089 122 V C 1.458 177.601 176.094 0.082 0.000 0.495 122 V CA 2.184 64.583 62.300 0.165 0.000 1.412 122 V CB -1.975 29.952 31.823 0.173 0.000 1.645 122 V HN 1.123 nan 8.190 nan 0.000 0.889 123 K N -0.331 120.070 120.400 0.001 0.000 2.770 123 K HA 0.196 4.516 4.320 -0.000 0.000 0.195 123 K C 1.723 178.226 176.600 -0.161 0.000 1.515 123 K CA 0.820 57.091 56.287 -0.028 0.000 1.199 123 K CB 0.447 32.971 32.500 0.039 0.000 1.681 123 K HN 0.522 nan 8.250 nan 0.000 0.586 124 R N -0.992 119.319 120.500 -0.316 0.000 2.280 124 R HA 0.071 4.411 4.340 -0.000 0.000 0.195 124 R C 0.457 176.217 176.300 -0.900 0.000 0.935 124 R CA 0.919 56.629 56.100 -0.649 0.000 1.033 124 R CB -0.089 29.736 30.300 -0.790 0.000 0.964 124 R HN 0.151 nan 8.270 nan 0.000 0.489 125 W N 0.225 121.394 121.300 -0.218 0.000 2.007 125 W HA 0.396 5.056 4.660 -0.000 0.000 0.301 125 W C -0.581 175.933 176.519 -0.007 0.000 0.887 125 W CA -0.814 56.409 57.345 -0.202 0.000 1.625 125 W CB 0.253 29.381 29.460 -0.553 0.000 1.078 125 W HN 0.039 nan 8.180 nan 0.000 0.502 126 N N 0.961 119.762 118.700 0.168 0.000 2.710 126 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 126 N C 0.246 175.965 175.510 0.349 0.000 1.059 126 N CA 0.195 53.366 53.050 0.201 0.000 0.720 126 N CB -1.247 37.339 38.487 0.164 0.000 0.983 126 N HN 0.225 nan 8.380 nan 0.000 0.544 127 F N 0.445 120.484 119.950 0.148 0.000 2.460 127 F HA 0.090 4.617 4.527 -0.000 0.000 0.292 127 F C 1.606 177.455 175.800 0.081 0.000 1.280 127 F CA -0.300 57.770 58.000 0.117 0.000 1.306 127 F CB 0.405 39.482 39.000 0.129 0.000 1.316 127 F HN -0.041 nan 8.300 nan 0.000 0.523 128 R N -0.036 120.583 120.500 0.197 0.000 2.562 128 R HA 0.294 4.634 4.340 -0.000 0.000 0.298 128 R C -0.942 175.419 176.300 0.102 0.000 0.961 128 R CA -0.727 55.434 56.100 0.101 0.000 0.881 128 R CB 1.779 32.090 30.300 0.019 0.000 1.159 128 R HN 0.447 nan 8.270 nan 0.000 0.450 129 T N 2.637 117.248 114.554 0.096 0.000 2.884 129 T HA 0.053 4.403 4.350 -0.000 0.000 0.298 129 T C 0.132 174.878 174.700 0.076 0.000 0.998 129 T CA -0.066 62.091 62.100 0.096 0.000 1.124 129 T CB 0.987 69.905 68.868 0.084 0.000 0.931 129 T HN 0.352 nan 8.240 nan 0.000 0.531 130 Q N 1.748 121.602 119.800 0.090 0.000 2.221 130 Q HA 0.129 4.469 4.340 -0.000 0.000 0.242 130 Q C -0.215 175.848 176.000 0.105 0.000 0.940 130 Q CA -1.011 54.840 55.803 0.081 0.000 0.896 130 Q CB 0.675 29.460 28.738 0.078 0.000 1.226 130 Q HN 0.680 nan 8.270 nan 0.000 0.463 131 D N 1.649 122.106 120.400 0.095 0.000 3.167 131 D HA -0.150 4.490 4.640 -0.000 0.000 0.232 131 D C 0.104 176.494 176.300 0.151 0.000 1.231 131 D CA 0.373 54.443 54.000 0.117 0.000 0.845 131 D CB 0.242 41.117 40.800 0.124 0.000 1.157 131 D HN 0.613 nan 8.370 nan 0.000 0.576 132 A N 2.298 125.159 122.820 0.068 0.000 2.239 132 A HA 0.043 4.363 4.320 -0.000 0.000 0.209 132 A C 1.195 178.709 177.584 -0.116 0.000 1.171 132 A CA 0.990 52.967 52.037 -0.100 0.000 0.768 132 A CB 0.158 19.065 19.000 -0.154 0.000 0.790 132 A HN 0.650 nan 8.150 nan 0.000 0.478 133 T N -3.541 111.038 114.554 0.042 0.000 2.611 133 T HA 0.363 4.713 4.350 -0.000 0.000 0.269 133 T C -0.569 174.202 174.700 0.119 0.000 1.032 133 T CA 0.035 62.146 62.100 0.018 0.000 1.178 133 T CB 0.200 69.004 68.868 -0.107 0.000 1.651 133 T HN 0.314 nan 8.240 nan 0.000 0.456 134 H N 0.419 119.507 119.070 0.030 0.000 2.655 134 H HA -0.203 4.353 4.556 -0.000 0.000 0.313 134 H C 0.904 176.254 175.328 0.037 0.000 1.141 134 H CA 2.037 58.101 56.048 0.028 0.000 1.138 134 H CB -1.614 28.162 29.762 0.022 0.000 1.446 134 H HN 1.413 nan 8.280 nan 0.000 0.415 135 G N 0.624 109.491 108.800 0.112 0.000 2.603 135 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.245 135 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.245 135 G C -0.057 174.909 174.900 0.110 0.000 1.195 135 G CA 0.699 45.855 45.100 0.093 0.000 0.953 135 G HN 1.133 nan 8.290 nan 0.000 0.566 136 N N -1.085 117.664 118.700 0.082 0.000 3.107 136 N HA 0.070 4.810 4.740 -0.000 0.000 0.284 136 N C -0.537 174.974 175.510 0.002 0.000 1.807 136 N CA 1.304 54.389 53.050 0.060 0.000 1.776 136 N CB -0.591 37.972 38.487 0.126 0.000 0.810 136 N HN 1.449 nan 8.380 nan 0.000 0.519 137 S N 4.698 120.371 115.700 -0.045 0.000 2.433 137 S HA 0.476 4.946 4.470 -0.000 0.000 0.310 137 S C 0.262 174.773 174.600 -0.147 0.000 1.097 137 S CA -0.829 57.321 58.200 -0.084 0.000 1.103 137 S CB 1.408 64.586 63.200 -0.037 0.000 0.992 137 S HN 0.684 nan 8.310 nan 0.000 0.469 138 L N 1.253 122.332 121.223 -0.240 0.000 3.829 138 L HA -0.189 4.151 4.340 -0.000 0.000 0.440 138 L C 0.546 177.298 176.870 -0.196 0.000 1.192 138 L CA 0.685 55.391 54.840 -0.223 0.000 0.848 138 L CB -3.300 38.699 42.059 -0.099 0.000 1.744 138 L HN 0.786 nan 8.230 nan 0.000 0.920 139 S N -2.451 113.083 115.700 -0.278 0.000 3.082 139 S HA 0.222 4.692 4.470 -0.000 0.000 0.253 139 S C 1.364 175.943 174.600 -0.034 0.000 0.961 139 S CA -0.505 57.630 58.200 -0.109 0.000 1.129 139 S CB 0.369 63.541 63.200 -0.048 0.000 1.083 139 S HN 0.480 nan 8.310 nan 0.000 0.605 140 H N 3.167 122.261 119.070 0.041 0.000 2.265 140 H HA -0.048 4.508 4.556 0.000 0.000 0.295 140 H C 1.155 176.515 175.328 0.054 0.000 1.084 140 H CA 1.352 57.426 56.048 0.043 0.000 1.261 140 H CB -0.053 29.731 29.762 0.037 0.000 1.360 140 H HN 0.498 nan 8.280 nan 0.000 0.487 141 R N 0.197 120.809 120.500 0.187 0.000 2.422 141 R HA 0.573 4.913 4.340 -0.000 0.000 0.307 141 R C -1.292 175.085 176.300 0.127 0.000 1.004 141 R CA -0.520 55.669 56.100 0.148 0.000 0.882 141 R CB 1.491 31.875 30.300 0.141 0.000 1.164 141 R HN 0.033 nan 8.270 nan 0.000 0.489 142 V N -0.596 119.402 119.914 0.139 0.000 3.278 142 V HA 0.396 4.516 4.120 -0.000 0.000 0.288 142 V C -2.285 173.925 176.094 0.193 0.000 1.514 142 V CA -1.807 60.578 62.300 0.142 0.000 1.051 142 V CB 1.323 33.197 31.823 0.086 0.000 1.163 142 V HN 0.416 nan 8.190 nan 0.000 0.458 143 P HA 0.130 nan 4.420 nan 0.000 0.208 143 P C 0.727 178.103 177.300 0.127 0.000 1.189 143 P CA 2.424 65.703 63.100 0.299 0.000 0.931 143 P CB -0.338 31.515 31.700 0.255 0.000 0.783 144 G N -0.596 108.254 108.800 0.083 0.000 3.285 144 G HA2 0.008 3.968 3.960 -0.000 0.000 0.685 144 G HA3 0.008 3.968 3.960 -0.000 0.000 0.685 144 G C -0.114 174.792 174.900 0.011 0.000 0.938 144 G CA -0.272 44.847 45.100 0.032 0.000 0.778 144 G HN 0.470 nan 8.290 nan 0.000 0.515 145 S N 0.127 115.834 115.700 0.011 0.000 3.583 145 S HA -0.219 4.251 4.470 -0.000 0.000 0.398 145 S C 1.654 176.262 174.600 0.013 0.000 0.769 145 S CA 1.475 59.678 58.200 0.006 0.000 1.331 145 S CB -1.070 62.124 63.200 -0.010 0.000 1.457 145 S HN 2.012 nan 8.310 nan 0.000 0.608 146 I N 2.620 123.208 120.570 0.030 0.000 2.731 146 I HA 0.397 4.567 4.170 -0.000 0.000 0.260 146 I C 1.502 177.649 176.117 0.051 0.000 1.138 146 I CA 0.445 61.772 61.300 0.044 0.000 1.461 146 I CB -0.549 37.481 38.000 0.050 0.000 1.128 146 I HN 0.554 nan 8.210 nan 0.000 0.438 147 G N 0.586 109.411 108.800 0.042 0.000 3.134 147 G HA2 0.475 4.435 3.960 -0.000 0.000 0.158 147 G HA3 0.475 4.435 3.960 -0.000 0.000 0.158 147 G C 0.381 175.319 174.900 0.064 0.000 1.334 147 G CA 0.196 45.333 45.100 0.063 0.000 1.001 147 G HN 0.371 nan 8.290 nan 0.000 0.600 148 Q N -2.272 117.562 119.800 0.057 0.000 2.379 148 Q HA 0.284 4.624 4.340 -0.000 0.000 0.184 148 Q C 0.291 176.306 176.000 0.025 0.000 0.663 148 Q CA -0.301 55.532 55.803 0.049 0.000 0.870 148 Q CB 1.098 29.887 28.738 0.085 0.000 1.238 148 Q HN 0.440 nan 8.270 nan 0.000 0.475 149 N N -0.877 117.834 118.700 0.018 0.000 3.274 149 N HA -0.070 4.670 4.740 -0.000 0.000 0.370 149 N C -0.192 175.314 175.510 -0.007 0.000 1.316 149 N CA 0.177 53.229 53.050 0.003 0.000 0.854 149 N CB -0.012 38.480 38.487 0.007 0.000 2.158 149 N HN 0.103 nan 8.380 nan 0.000 0.399 150 Q N 0.461 120.258 119.800 -0.006 0.000 1.942 150 Q HA -0.065 4.275 4.340 -0.000 0.000 0.203 150 Q C 1.174 177.168 176.000 -0.009 0.000 0.987 150 Q CA 2.847 58.643 55.803 -0.011 0.000 0.844 150 Q CB -0.609 28.125 28.738 -0.007 0.000 0.911 150 Q HN 0.655 nan 8.270 nan 0.000 0.423 151 T N 1.176 115.732 114.554 0.004 0.000 2.685 151 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 151 T C -1.055 173.659 174.700 0.023 0.000 1.034 151 T CA 1.735 63.843 62.100 0.014 0.000 1.149 151 T CB -0.948 67.934 68.868 0.023 0.000 0.860 151 T HN 0.365 nan 8.240 nan 0.000 0.449 152 P HA 0.066 nan 4.420 nan 0.000 0.219 152 P C 1.246 178.492 177.300 -0.090 0.000 1.146 152 P CA 1.440 64.570 63.100 0.051 0.000 0.808 152 P CB -0.337 31.408 31.700 0.075 0.000 0.779 153 G N -0.463 108.286 108.800 -0.085 0.000 4.886 153 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.305 153 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.305 153 G C 0.434 175.235 174.900 -0.165 0.000 1.483 153 G CA 0.850 45.877 45.100 -0.121 0.000 1.029 153 G HN 0.573 nan 8.290 nan 0.000 0.746 154 K N -0.050 120.178 120.400 -0.286 0.000 2.092 154 K HA 0.764 5.084 4.320 -0.000 0.000 0.256 154 K C -0.488 175.889 176.600 -0.371 0.000 1.041 154 K CA -0.104 56.021 56.287 -0.271 0.000 1.070 154 K CB 0.572 32.931 32.500 -0.234 0.000 1.707 154 K HN 0.873 nan 8.250 nan 0.000 0.750 155 V N 2.399 122.139 119.914 -0.290 0.000 2.284 155 V HA 0.286 4.406 4.120 -0.000 0.000 0.274 155 V C -0.567 175.425 176.094 -0.170 0.000 1.023 155 V CA -0.795 61.386 62.300 -0.197 0.000 0.808 155 V CB -0.283 31.504 31.823 -0.061 0.000 1.035 155 V HN 0.485 nan 8.190 nan 0.000 0.445 156 F N 2.657 122.596 119.950 -0.018 0.000 2.657 156 F HA 0.005 4.532 4.527 0.000 0.000 0.354 156 F C 1.317 177.102 175.800 -0.025 0.000 1.148 156 F CA 0.417 58.404 58.000 -0.021 0.000 1.368 156 F CB 0.252 39.236 39.000 -0.027 0.000 1.036 156 F HN 0.336 nan 8.300 nan 0.000 0.619 157 K N 0.942 121.437 120.400 0.159 0.000 2.219 157 K HA 0.367 4.687 4.320 -0.000 0.000 0.258 157 K C 1.127 177.760 176.600 0.055 0.000 1.008 157 K CA 0.414 56.748 56.287 0.078 0.000 0.928 157 K CB 0.388 32.922 32.500 0.057 0.000 0.983 157 K HN 0.883 nan 8.250 nan 0.000 0.484 158 G N 0.844 109.653 108.800 0.016 0.000 2.234 158 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 158 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 158 G C 0.245 175.073 174.900 -0.121 0.000 0.987 158 G CA -0.037 45.040 45.100 -0.038 0.000 0.625 158 G HN 0.485 nan 8.290 nan 0.000 0.532 159 K N 2.311 122.677 120.400 -0.057 0.000 2.036 159 K HA 0.020 4.340 4.320 -0.000 0.000 0.246 159 K C 0.778 177.270 176.600 -0.180 0.000 1.148 159 K CA 0.415 56.657 56.287 -0.076 0.000 1.200 159 K CB -0.430 32.082 32.500 0.020 0.000 0.964 159 K HN 0.580 nan 8.250 nan 0.000 0.364 160 K N 4.263 124.381 120.400 -0.470 0.000 2.476 160 K HA -0.153 4.167 4.320 -0.000 0.000 0.273 160 K C 0.546 176.916 176.600 -0.384 0.000 1.056 160 K CA 0.866 56.540 56.287 -1.021 0.000 1.150 160 K CB -0.248 31.162 32.500 -1.816 0.000 0.838 160 K HN 0.558 nan 8.250 nan 0.000 0.486 161 M N -0.220 119.384 119.600 0.006 0.000 2.559 161 M HA 0.398 4.878 4.480 -0.000 0.000 0.159 161 M C -0.717 175.711 176.300 0.213 0.000 0.946 161 M CA -0.438 54.944 55.300 0.136 0.000 0.832 161 M CB 1.165 33.820 32.600 0.091 0.000 2.994 161 M HN 0.742 nan 8.290 nan 0.000 0.374 162 A N 1.450 124.393 122.820 0.205 0.000 6.500 162 A HA 0.285 4.605 4.320 -0.000 0.000 0.250 162 A C 0.602 178.227 177.584 0.070 0.000 2.143 162 A CA 1.024 53.112 52.037 0.085 0.000 0.705 162 A CB -2.087 16.953 19.000 0.067 0.000 1.015 162 A HN 3.164 nan 8.150 nan 0.000 0.374 163 G N -1.897 106.896 108.800 -0.012 0.000 3.226 163 G HA2 0.520 4.480 3.960 -0.000 0.000 0.685 163 G HA3 0.520 4.480 3.960 -0.000 0.000 0.685 163 G C -0.411 174.412 174.900 -0.129 0.000 1.207 163 G CA 0.749 45.829 45.100 -0.034 0.000 0.877 163 G HN 2.542 nan 8.290 nan 0.000 0.585 164 Q N 1.106 120.836 119.800 -0.116 0.000 3.834 164 Q HA 0.071 4.411 4.340 -0.000 0.000 0.400 164 Q C 0.508 176.366 176.000 -0.236 0.000 1.021 164 Q CA 1.480 57.184 55.803 -0.165 0.000 1.277 164 Q CB 0.017 28.692 28.738 -0.105 0.000 1.112 164 Q HN 1.022 nan 8.270 nan 0.000 0.497 165 M N 4.995 124.388 119.600 -0.344 0.000 2.209 165 M HA 0.552 5.032 4.480 -0.000 0.000 0.355 165 M C 0.416 176.538 176.300 -0.295 0.000 1.171 165 M CA 1.035 56.110 55.300 -0.374 0.000 1.069 165 M CB 0.746 33.055 32.600 -0.486 0.000 1.622 165 M HN 0.911 nan 8.290 nan 0.000 0.459 166 G N 3.615 112.279 108.800 -0.227 0.000 2.587 166 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.212 166 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.212 166 G C -0.515 174.314 174.900 -0.117 0.000 1.327 166 G CA -0.298 44.706 45.100 -0.160 0.000 0.898 166 G HN 1.101 nan 8.290 nan 0.000 0.551 167 N N 0.817 119.467 118.700 -0.084 0.000 2.650 167 N HA -0.092 4.648 4.740 -0.000 0.000 0.272 167 N C -0.219 175.261 175.510 -0.051 0.000 1.058 167 N CA 2.485 55.501 53.050 -0.057 0.000 0.765 167 N CB -0.864 37.590 38.487 -0.054 0.000 0.902 167 N HN 1.210 nan 8.380 nan 0.000 0.551 168 E N -1.502 118.671 120.200 -0.046 0.000 2.422 168 E HA 0.331 4.681 4.350 -0.000 0.000 0.289 168 E C 0.344 176.926 176.600 -0.030 0.000 0.985 168 E CA -1.038 55.340 56.400 -0.037 0.000 0.812 168 E CB 1.088 30.759 29.700 -0.047 0.000 1.226 168 E HN -0.020 nan 8.360 nan 0.000 0.419 169 R N 0.665 121.153 120.500 -0.019 0.000 2.402 169 R HA -0.271 4.069 4.340 -0.000 0.000 0.201 169 R C 0.661 176.947 176.300 -0.022 0.000 1.053 169 R CA 2.887 58.977 56.100 -0.016 0.000 0.698 169 R CB -1.796 28.496 30.300 -0.013 0.000 0.892 169 R HN 1.222 nan 8.270 nan 0.000 0.355 170 V N -2.289 117.612 119.914 -0.023 0.000 3.727 170 V HA -0.250 3.870 4.120 -0.000 0.000 0.527 170 V C -0.013 176.066 176.094 -0.024 0.000 0.682 170 V CA 1.396 63.681 62.300 -0.025 0.000 2.082 170 V CB -0.972 30.831 31.823 -0.033 0.000 2.487 170 V HN 0.749 nan 8.190 nan 0.000 0.516 171 T N 2.742 117.284 114.554 -0.020 0.000 2.780 171 T HA 0.845 5.195 4.350 -0.000 0.000 0.263 171 T C 0.585 175.272 174.700 -0.023 0.000 0.993 171 T CA 0.333 62.420 62.100 -0.021 0.000 1.010 171 T CB 1.689 70.547 68.868 -0.016 0.000 1.642 171 T HN 1.444 nan 8.240 nan 0.000 0.587 172 V N -0.756 119.143 119.914 -0.024 0.000 3.151 172 V HA 0.345 4.465 4.120 -0.000 0.000 0.235 172 V C -0.270 175.808 176.094 -0.026 0.000 1.501 172 V CA -0.142 62.143 62.300 -0.026 0.000 1.211 172 V CB -0.253 31.551 31.823 -0.031 0.000 1.049 172 V HN 0.976 nan 8.190 nan 0.000 0.455 173 Q N 0.112 119.896 119.800 -0.028 0.000 3.197 173 Q HA -0.201 4.139 4.340 -0.000 0.000 0.025 173 Q C 0.509 176.487 176.000 -0.037 0.000 1.701 173 Q CA 0.530 56.316 55.803 -0.028 0.000 0.234 173 Q CB -0.951 27.775 28.738 -0.019 0.000 1.166 173 Q HN 0.576 nan 8.270 nan 0.000 0.321 174 S N -0.250 115.425 115.700 -0.041 0.000 4.054 174 S HA -0.277 4.193 4.470 -0.000 0.000 0.618 174 S C -0.097 174.466 174.600 -0.062 0.000 2.026 174 S CA 1.371 59.542 58.200 -0.048 0.000 4.205 174 S CB -0.709 62.469 63.200 -0.036 0.000 0.233 174 S HN 1.434 nan 8.310 nan 0.000 0.612 175 L N 0.772 121.962 121.223 -0.054 0.000 2.648 175 L HA -0.115 4.225 4.340 -0.000 0.000 0.643 175 L C -0.461 176.367 176.870 -0.070 0.000 1.007 175 L CA 0.289 55.093 54.840 -0.060 0.000 1.346 175 L CB -0.847 41.174 42.059 -0.064 0.000 1.929 175 L HN 0.713 nan 8.230 nan 0.000 0.915 176 D N 1.894 122.259 120.400 -0.058 0.000 2.478 176 D HA 0.232 4.872 4.640 -0.000 0.000 0.234 176 D C 0.455 176.714 176.300 -0.067 0.000 1.154 176 D CA 0.409 54.374 54.000 -0.059 0.000 0.874 176 D CB 0.934 41.707 40.800 -0.045 0.000 1.198 176 D HN 0.335 nan 8.370 nan 0.000 0.455 177 V N -0.002 119.871 119.914 -0.070 0.000 2.394 177 V HA 0.242 4.362 4.120 -0.000 0.000 0.282 177 V C 0.886 176.954 176.094 -0.042 0.000 1.031 177 V CA -0.728 61.531 62.300 -0.069 0.000 0.881 177 V CB 1.353 33.123 31.823 -0.089 0.000 0.982 177 V HN 0.353 nan 8.190 nan 0.000 0.451 178 V N 4.224 124.117 119.914 -0.034 0.000 2.278 178 V HA 0.230 4.350 4.120 -0.000 0.000 0.238 178 V C 1.236 177.325 176.094 -0.009 0.000 1.039 178 V CA 1.102 63.389 62.300 -0.021 0.000 1.017 178 V CB -0.529 31.282 31.823 -0.020 0.000 0.657 178 V HN 0.942 nan 8.190 nan 0.000 0.462 179 R N -0.995 119.503 120.500 -0.003 0.000 2.725 179 R HA 0.535 4.875 4.340 -0.000 0.000 0.277 179 R C -0.667 175.646 176.300 0.021 0.000 0.987 179 R CA -0.396 55.710 56.100 0.009 0.000 0.901 179 R CB 2.455 32.762 30.300 0.012 0.000 1.207 179 R HN 0.067 nan 8.270 nan 0.000 0.463 180 V N -0.249 119.685 119.914 0.033 0.000 3.427 180 V HA -0.004 4.116 4.120 -0.000 0.000 0.305 180 V C 0.213 176.331 176.094 0.040 0.000 1.412 180 V CA -0.119 62.214 62.300 0.055 0.000 1.086 180 V CB -0.113 31.757 31.823 0.079 0.000 0.964 180 V HN 0.754 nan 8.190 nan 0.000 0.439 181 D N 2.396 122.812 120.400 0.027 0.000 2.661 181 D HA 0.119 4.759 4.640 -0.000 0.000 0.283 181 D C 0.960 177.270 176.300 0.017 0.000 1.470 181 D CA 0.821 54.833 54.000 0.019 0.000 1.126 181 D CB 0.382 41.191 40.800 0.016 0.000 1.145 181 D HN 0.453 nan 8.370 nan 0.000 0.572 182 A N 3.932 126.760 122.820 0.014 0.000 2.847 182 A HA 0.251 4.571 4.320 -0.000 0.000 0.194 182 A C 1.043 178.631 177.584 0.006 0.000 1.893 182 A CA 0.497 52.538 52.037 0.008 0.000 0.983 182 A CB -0.348 18.652 19.000 -0.001 0.000 1.762 182 A HN 0.622 nan 8.150 nan 0.000 0.802 183 E N -2.132 118.070 120.200 0.002 0.000 3.065 183 E HA -0.257 4.093 4.350 -0.000 0.000 0.277 183 E C 0.477 177.080 176.600 0.004 0.000 1.008 183 E CA 1.421 57.823 56.400 0.002 0.000 0.864 183 E CB -1.126 28.577 29.700 0.004 0.000 1.439 183 E HN 0.703 nan 8.360 nan 0.000 0.445 184 R N -1.951 118.552 120.500 0.004 0.000 2.344 184 R HA 0.101 4.441 4.340 -0.000 0.000 0.186 184 R C -0.494 175.810 176.300 0.006 0.000 0.603 184 R CA -0.117 55.987 56.100 0.006 0.000 0.827 184 R CB -0.520 29.784 30.300 0.007 0.000 1.419 184 R HN 0.035 nan 8.270 nan 0.000 0.489 185 N N 0.956 119.659 118.700 0.005 0.000 2.714 185 N HA -0.192 4.548 4.740 -0.000 0.000 0.253 185 N C -1.056 174.461 175.510 0.011 0.000 1.024 185 N CA 0.954 54.007 53.050 0.005 0.000 0.726 185 N CB -0.861 37.627 38.487 0.002 0.000 0.908 185 N HN 0.289 nan 8.380 nan 0.000 0.542 186 L N 0.201 121.434 121.223 0.016 0.000 2.341 186 L HA 0.782 5.122 4.340 -0.000 0.000 0.267 186 L C -0.497 176.392 176.870 0.032 0.000 1.009 186 L CA -0.943 53.909 54.840 0.020 0.000 0.819 186 L CB 1.847 43.916 42.059 0.016 0.000 1.323 186 L HN 0.268 nan 8.230 nan 0.000 0.425 187 L N 3.337 124.579 121.223 0.031 0.000 2.526 187 L HA 0.617 4.957 4.340 -0.000 0.000 0.263 187 L C -1.988 174.888 176.870 0.010 0.000 0.943 187 L CA -0.286 54.577 54.840 0.037 0.000 0.859 187 L CB 1.873 43.975 42.059 0.072 0.000 1.313 187 L HN 0.392 nan 8.230 nan 0.000 0.406 188 L N 5.685 126.908 121.223 -0.001 0.000 2.341 188 L HA 0.841 5.181 4.340 -0.000 0.000 0.278 188 L C -0.147 176.703 176.870 -0.033 0.000 1.005 188 L CA -1.098 53.733 54.840 -0.015 0.000 0.818 188 L CB 1.812 43.866 42.059 -0.010 0.000 1.259 188 L HN 0.563 nan 8.230 nan 0.000 0.418 189 V N -0.582 119.308 119.914 -0.041 0.000 3.096 189 V HA 0.490 4.610 4.120 -0.000 0.000 0.319 189 V C 0.998 177.063 176.094 -0.049 0.000 1.103 189 V CA -0.936 61.332 62.300 -0.055 0.000 1.016 189 V CB 1.949 33.735 31.823 -0.062 0.000 1.090 189 V HN 0.638 nan 8.190 nan 0.000 0.449 190 K N 0.841 121.210 120.400 -0.052 0.000 2.360 190 K HA 0.120 4.440 4.320 -0.000 0.000 0.201 190 K C 0.774 177.345 176.600 -0.047 0.000 1.046 190 K CA 1.406 57.663 56.287 -0.049 0.000 0.940 190 K CB -0.757 31.715 32.500 -0.047 0.000 0.748 190 K HN 1.598 nan 8.250 nan 0.000 0.465 191 G N -1.669 107.104 108.800 -0.045 0.000 2.570 191 G HA2 0.227 4.187 3.960 -0.000 0.000 0.686 191 G HA3 0.227 4.187 3.960 -0.000 0.000 0.686 191 G C -0.691 174.186 174.900 -0.037 0.000 1.257 191 G CA -0.225 44.851 45.100 -0.040 0.000 0.846 191 G HN 0.812 nan 8.290 nan 0.000 0.627 192 A N -1.980 120.820 122.820 -0.033 0.000 2.620 192 A HA 0.415 4.735 4.320 -0.000 0.000 0.289 192 A C 1.020 178.585 177.584 -0.030 0.000 1.424 192 A CA 1.342 53.361 52.037 -0.030 0.000 0.727 192 A CB -2.102 16.881 19.000 -0.029 0.000 1.116 192 A HN 2.632 nan 8.150 nan 0.000 0.404 193 V N -0.834 119.062 119.914 -0.030 0.000 2.919 193 V HA 0.943 5.063 4.120 -0.000 0.000 0.316 193 V C -0.586 175.491 176.094 -0.028 0.000 1.077 193 V CA -1.288 60.994 62.300 -0.031 0.000 0.977 193 V CB 1.376 33.179 31.823 -0.033 0.000 1.039 193 V HN 0.525 nan 8.190 nan 0.000 0.441 194 P HA 0.112 nan 4.420 nan 0.000 0.212 194 P C 0.987 178.273 177.300 -0.024 0.000 1.180 194 P CA 1.557 64.641 63.100 -0.028 0.000 0.770 194 P CB -0.616 31.067 31.700 -0.029 0.000 0.568 195 G N -0.213 108.574 108.800 -0.023 0.000 2.574 195 G HA2 0.048 4.008 3.960 -0.000 0.000 0.295 195 G HA3 0.048 4.008 3.960 -0.000 0.000 0.295 195 G C 0.124 175.016 174.900 -0.014 0.000 1.300 195 G CA 0.993 46.083 45.100 -0.017 0.000 0.944 195 G HN 1.118 nan 8.290 nan 0.000 0.551 196 A N -2.612 120.203 122.820 -0.009 0.000 2.297 196 A HA 0.656 4.976 4.320 -0.000 0.000 0.230 196 A C 0.581 178.164 177.584 -0.001 0.000 2.091 196 A CA 1.020 53.054 52.037 -0.005 0.000 1.861 196 A CB -0.554 18.444 19.000 -0.003 0.000 0.755 196 A HN 2.529 nan 8.150 nan 0.000 0.905 197 T N -0.404 114.148 114.554 -0.003 0.000 2.923 197 T HA 0.194 4.544 4.350 -0.000 0.000 0.463 197 T C 1.667 176.370 174.700 0.004 0.000 0.780 197 T CA 2.267 64.367 62.100 0.000 0.000 2.436 197 T CB -1.457 67.412 68.868 0.002 0.000 1.675 197 T HN 2.563 nan 8.240 nan 0.000 0.598 198 G N 0.602 109.404 108.800 0.003 0.000 2.797 198 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.195 198 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.195 198 G C 0.311 175.217 174.900 0.010 0.000 1.026 198 G CA -0.009 45.096 45.100 0.009 0.000 0.759 198 G HN 1.040 nan 8.290 nan 0.000 0.475 199 S N 1.389 117.092 115.700 0.005 0.000 2.559 199 S HA 0.365 4.835 4.470 -0.000 0.000 0.282 199 S C -0.386 174.209 174.600 -0.009 0.000 1.336 199 S CA 0.277 58.480 58.200 0.005 0.000 1.037 199 S CB 0.814 64.012 63.200 -0.003 0.000 0.853 199 S HN 0.336 nan 8.310 nan 0.000 0.523 200 D N 1.979 122.375 120.400 -0.006 0.000 2.380 200 D HA 0.388 5.028 4.640 -0.000 0.000 0.230 200 D C -0.258 175.976 176.300 -0.109 0.000 1.154 200 D CA -0.092 53.870 54.000 -0.063 0.000 0.859 200 D CB 0.211 41.002 40.800 -0.016 0.000 1.045 200 D HN 0.280 nan 8.370 nan 0.000 0.495 201 L N 1.145 122.295 121.223 -0.123 0.000 2.344 201 L HA 0.594 4.934 4.340 -0.000 0.000 0.272 201 L C -0.076 176.707 176.870 -0.144 0.000 1.035 201 L CA -1.154 53.622 54.840 -0.106 0.000 0.807 201 L CB 1.121 43.143 42.059 -0.062 0.000 1.237 201 L HN 0.087 nan 8.230 nan 0.000 0.442 202 I N 2.363 122.875 120.570 -0.097 0.000 2.503 202 I HA 0.193 4.364 4.170 -0.000 0.000 0.277 202 I C -0.093 176.062 176.117 0.062 0.000 1.078 202 I CA -0.127 61.151 61.300 -0.036 0.000 1.184 202 I CB 1.474 39.431 38.000 -0.072 0.000 1.353 202 I HN 0.303 nan 8.210 nan 0.000 0.490 203 V N 7.592 127.558 119.914 0.087 0.000 2.470 203 V HA 0.496 4.616 4.120 -0.000 0.000 0.276 203 V C -0.049 176.160 176.094 0.191 0.000 1.040 203 V CA 0.178 62.523 62.300 0.075 0.000 1.008 203 V CB 0.473 32.320 31.823 0.041 0.000 0.990 203 V HN 0.817 nan 8.190 nan 0.000 0.477 204 K N 7.083 127.532 120.400 0.083 0.000 2.512 204 K HA 0.712 5.032 4.320 -0.000 0.000 0.263 204 K C -3.111 173.465 176.600 -0.041 0.000 0.966 204 K CA -2.095 54.288 56.287 0.161 0.000 0.851 204 K CB 2.163 34.822 32.500 0.266 0.000 1.395 204 K HN 0.322 nan 8.250 nan 0.000 0.440 205 P HA -0.060 nan 4.420 nan 0.000 0.263 205 P C -0.265 177.022 177.300 -0.022 0.000 1.195 205 P CA 0.160 63.228 63.100 -0.054 0.000 0.762 205 P CB 0.668 32.396 31.700 0.046 0.000 0.799 206 A N 3.993 126.782 122.820 -0.053 0.000 2.587 206 A HA 0.046 4.366 4.320 -0.000 0.000 0.235 206 A C 1.463 179.044 177.584 -0.005 0.000 1.044 206 A CA 0.051 52.070 52.037 -0.030 0.000 0.754 206 A CB -0.358 18.617 19.000 -0.040 0.000 0.968 206 A HN 0.507 nan 8.150 nan 0.000 0.509 207 V N -0.237 119.679 119.914 0.003 0.000 3.636 207 V HA 0.166 4.286 4.120 -0.000 0.000 0.279 207 V C 0.576 176.674 176.094 0.005 0.000 1.263 207 V CA 0.978 63.285 62.300 0.012 0.000 1.182 207 V CB -1.935 29.898 31.823 0.016 0.000 0.955 207 V HN 0.759 nan 8.190 nan 0.000 0.443 208 K N -0.245 120.154 120.400 -0.002 0.000 2.126 208 K HA 0.851 5.171 4.320 -0.000 0.000 0.245 208 K C 0.194 176.790 176.600 -0.007 0.000 1.068 208 K CA -0.257 56.028 56.287 -0.004 0.000 0.877 208 K CB 1.679 34.175 32.500 -0.006 0.000 1.406 208 K HN 0.165 nan 8.250 nan 0.000 0.490 209 A N 0.000 122.815 122.820 -0.008 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 209 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486