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 3pl6_1_D DATA FIRST_RESID 4 DATA SEQUENCE NPVVHFFKNI VTPRXXXXXX XGGAGVSQTP SNKVTEKGKY VELRcDPISG DATA SEQUENCE HTALYWYRQS LGQGPEFLIY FQGTGAADDS GLPNDRFFAV RPEGSVSTLK DATA SEQUENCE IQRTERGDSA VYLcATSALG DTQYFGPGTR LTVLEDLKNV FPPEVAVFEP DATA SEQUENCE SEAEISHTQK ATLVcLATGF YPDHVELSWW VNGKEVHSGV CTDPQPLKEQ DATA SEQUENCE PALNDSRYSL SSRLRVSATF WQNPRNHFRc QVQFYGLSEN DEWTQDRAKP DATA SEQUENCE VTQIVSAEAW GRAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.512 175.510 0.004 0.000 1.280 4 N CA 0.000 53.053 53.050 0.004 0.000 0.885 4 N CB 0.000 38.488 38.487 0.002 0.000 1.341 5 P HA -0.170 nan 4.420 nan 0.000 0.168 5 P C -1.542 175.758 177.300 -0.001 0.000 0.942 5 P CA 0.630 63.721 63.100 -0.015 0.000 0.921 5 P CB -0.109 31.582 31.700 -0.015 0.000 1.206 6 V N 3.839 123.754 119.914 0.003 0.000 2.495 6 V HA 0.496 4.612 4.120 -0.006 0.000 0.298 6 V C 0.004 176.127 176.094 0.048 0.000 1.031 6 V CA -0.795 61.536 62.300 0.053 0.000 0.871 6 V CB 2.295 34.182 31.823 0.107 0.000 0.988 6 V HN 0.172 nan 8.190 nan 0.000 0.432 7 V N 7.336 127.303 119.914 0.087 0.000 2.614 7 V HA 0.343 4.459 4.120 -0.006 0.000 0.291 7 V C 0.539 176.812 176.094 0.299 0.000 1.049 7 V CA 0.044 62.406 62.300 0.103 0.000 1.038 7 V CB 0.395 32.276 31.823 0.096 0.000 0.980 7 V HN 1.030 nan 8.190 nan 0.000 0.481 8 H N 3.822 122.948 119.070 0.093 0.000 2.669 8 H HA 0.779 5.331 4.556 -0.006 0.000 0.318 8 H C -0.645 174.817 175.328 0.223 0.000 1.429 8 H CA -0.499 55.608 56.048 0.097 0.000 1.460 8 H CB 1.876 31.584 29.762 -0.090 0.000 1.784 8 H HN 0.637 nan 8.280 nan 0.000 0.750 9 F N -1.955 118.015 119.950 0.032 0.000 2.770 9 F HA 0.346 4.869 4.527 -0.006 0.000 0.313 9 F C -2.082 173.689 175.800 -0.049 0.000 1.154 9 F CA -1.379 56.632 58.000 0.019 0.000 0.923 9 F CB 0.529 39.578 39.000 0.081 0.000 1.301 9 F HN 0.160 nan 8.300 nan 0.000 0.449 10 F N 2.315 122.298 119.950 0.056 0.000 2.472 10 F HA 0.392 4.916 4.527 -0.006 0.000 0.364 10 F C 0.541 176.320 175.800 -0.035 0.000 1.090 10 F CA -0.211 57.758 58.000 -0.052 0.000 1.188 10 F CB 0.909 39.932 39.000 0.037 0.000 1.105 10 F HN 0.260 nan 8.300 nan 0.000 0.536 11 K N 2.631 122.990 120.400 -0.067 0.000 2.297 11 K HA 0.106 4.423 4.320 -0.006 0.000 0.286 11 K C -0.002 176.677 176.600 0.132 0.000 1.053 11 K CA -0.653 55.651 56.287 0.027 0.000 0.940 11 K CB 0.529 32.967 32.500 -0.105 0.000 1.019 11 K HN 0.461 nan 8.250 nan 0.000 0.475 12 N N 2.569 121.370 118.700 0.168 0.000 2.483 12 N HA 0.272 5.008 4.740 -0.006 0.000 0.269 12 N C -0.833 174.726 175.510 0.083 0.000 1.209 12 N CA -0.179 52.940 53.050 0.114 0.000 0.969 12 N CB 0.576 39.123 38.487 0.101 0.000 1.173 12 N HN 0.396 nan 8.380 nan 0.000 0.475 13 I N 1.190 121.796 120.570 0.061 0.000 2.509 13 I HA 0.226 4.392 4.170 -0.006 0.000 0.293 13 I C -0.122 176.019 176.117 0.040 0.000 1.020 13 I CA -1.199 60.131 61.300 0.050 0.000 1.088 13 I CB 2.062 40.088 38.000 0.043 0.000 1.267 13 I HN 0.157 nan 8.210 nan 0.000 0.430 14 V N 4.236 124.174 119.914 0.040 0.000 2.617 14 V HA -0.047 4.070 4.120 -0.006 0.000 0.304 14 V C 0.735 176.847 176.094 0.029 0.000 1.040 14 V CA 0.516 62.836 62.300 0.033 0.000 1.149 14 V CB 0.943 32.788 31.823 0.037 0.000 0.914 14 V HN 0.780 nan 8.190 nan 0.000 0.487 15 T N 7.049 121.617 114.554 0.023 0.000 2.889 15 T HA 0.393 4.740 4.350 -0.006 0.000 0.291 15 T C -1.525 173.186 174.700 0.018 0.000 0.995 15 T CA -1.259 60.853 62.100 0.019 0.000 1.092 15 T CB 1.031 69.908 68.868 0.015 0.000 0.954 15 T HN 0.762 nan 8.240 nan 0.000 0.506 16 P HA 0.331 nan 4.420 nan 0.000 0.274 16 P C -0.170 177.137 177.300 0.011 0.000 1.260 16 P CA -0.452 62.657 63.100 0.015 0.000 0.793 16 P CB 0.399 32.108 31.700 0.014 0.000 1.048 26 G N -1.546 107.203 108.800 -0.085 0.000 3.008 26 G HA2 0.657 4.614 3.960 -0.006 0.000 0.181 26 G HA3 0.657 4.614 3.960 -0.006 0.000 0.181 26 G C 1.266 176.097 174.900 -0.114 0.000 1.309 26 G CA 0.759 45.810 45.100 -0.081 0.000 1.009 26 G HN 1.563 nan 8.290 nan 0.000 0.584 27 A N -1.369 121.392 122.820 -0.099 0.000 2.016 27 A HA 0.481 4.797 4.320 -0.006 0.000 0.217 27 A C 1.311 178.807 177.584 -0.147 0.000 1.162 27 A CA 1.619 53.584 52.037 -0.119 0.000 0.662 27 A CB -0.546 18.403 19.000 -0.086 0.000 0.812 27 A HN 1.208 nan 8.150 nan 0.000 0.450 28 G N -1.616 107.117 108.800 -0.112 0.000 2.630 28 G HA2 0.484 4.440 3.960 -0.006 0.000 0.296 28 G HA3 0.484 4.440 3.960 -0.006 0.000 0.296 28 G C -0.695 174.154 174.900 -0.085 0.000 1.285 28 G CA 0.105 45.148 45.100 -0.095 0.000 0.958 28 G HN 0.735 nan 8.290 nan 0.000 0.479 29 V N 0.296 120.178 119.914 -0.054 0.000 2.498 29 V HA 0.670 4.787 4.120 -0.006 0.000 0.279 29 V C -0.011 176.067 176.094 -0.026 0.000 1.048 29 V CA -0.304 61.966 62.300 -0.051 0.000 0.967 29 V CB 0.882 32.684 31.823 -0.035 0.000 0.988 29 V HN 0.634 nan 8.190 nan 0.000 0.473 30 S N 5.646 121.327 115.700 -0.031 0.000 2.565 30 S HA 0.646 5.112 4.470 -0.006 0.000 0.290 30 S C -0.643 173.958 174.600 0.000 0.000 1.150 30 S CA -0.647 57.548 58.200 -0.009 0.000 1.058 30 S CB 1.464 64.660 63.200 -0.007 0.000 1.032 30 S HN 0.896 nan 8.310 nan 0.000 0.510 31 Q N 1.383 121.198 119.800 0.024 0.000 2.309 31 Q HA 0.420 4.756 4.340 -0.006 0.000 0.254 31 Q C -1.295 174.737 176.000 0.052 0.000 0.938 31 Q CA -0.429 55.405 55.803 0.051 0.000 0.789 31 Q CB 2.040 30.820 28.738 0.070 0.000 1.313 31 Q HN 0.833 nan 8.270 nan 0.000 0.438 32 T N -0.671 113.917 114.554 0.056 0.000 2.900 32 T HA 0.765 5.111 4.350 -0.006 0.000 0.295 32 T C -2.378 172.352 174.700 0.050 0.000 1.044 32 T CA -1.466 60.664 62.100 0.050 0.000 0.995 32 T CB 1.863 70.761 68.868 0.049 0.000 1.072 32 T HN 0.252 nan 8.240 nan 0.000 0.473 33 P HA 0.312 nan 4.420 nan 0.000 0.293 33 P C 0.913 178.195 177.300 -0.028 0.000 1.304 33 P CA -0.588 62.539 63.100 0.045 0.000 0.767 33 P CB 0.975 32.728 31.700 0.088 0.000 1.247 34 S N -1.449 114.184 115.700 -0.112 0.000 2.470 34 S HA 0.060 4.526 4.470 -0.006 0.000 0.225 34 S C 0.679 175.048 174.600 -0.386 0.000 1.006 34 S CA 0.108 58.177 58.200 -0.219 0.000 0.934 34 S CB -0.397 62.669 63.200 -0.224 0.000 0.778 34 S HN 0.443 nan 8.310 nan 0.000 0.517 35 N N 0.512 118.856 118.700 -0.592 0.000 2.264 35 N HA 0.573 5.309 4.740 -0.006 0.000 0.288 35 N C -1.551 173.802 175.510 -0.262 0.000 1.094 35 N CA -0.225 52.497 53.050 -0.546 0.000 0.817 35 N CB 2.272 40.191 38.487 -0.947 0.000 1.604 35 N HN 0.312 nan 8.380 nan 0.000 0.473 36 K N -0.032 120.283 120.400 -0.142 0.000 2.637 36 K HA 0.524 4.840 4.320 -0.006 0.000 0.248 36 K C -0.594 175.981 176.600 -0.042 0.000 0.971 36 K CA -0.815 55.435 56.287 -0.061 0.000 0.858 36 K CB 0.629 33.093 32.500 -0.059 0.000 1.170 36 K HN 0.456 nan 8.250 nan 0.000 0.443 37 V N -0.318 119.583 119.914 -0.021 0.000 2.483 37 V HA 0.944 5.060 4.120 -0.006 0.000 0.295 37 V C 0.066 176.174 176.094 0.023 0.000 1.035 37 V CA 0.386 62.691 62.300 0.008 0.000 0.896 37 V CB 0.789 32.624 31.823 0.019 0.000 0.986 37 V HN 1.407 nan 8.190 nan 0.000 0.447 38 T N 1.373 115.950 114.554 0.038 0.000 2.671 38 T HA 0.686 5.032 4.350 -0.006 0.000 0.300 38 T C -0.715 174.025 174.700 0.067 0.000 1.238 38 T CA -0.322 61.804 62.100 0.045 0.000 1.020 38 T CB 2.038 70.913 68.868 0.013 0.000 1.503 38 T HN 1.163 nan 8.240 nan 0.000 0.497 39 E N -0.601 119.638 120.200 0.066 0.000 2.281 39 E HA 0.646 4.993 4.350 -0.006 0.000 0.262 39 E C -0.208 176.425 176.600 0.055 0.000 0.933 39 E CA -1.335 55.110 56.400 0.074 0.000 0.809 39 E CB 0.991 30.742 29.700 0.084 0.000 1.242 39 E HN 0.953 nan 8.360 nan 0.000 0.418 40 K N 0.307 120.742 120.400 0.058 0.000 2.550 40 K HA 0.271 4.587 4.320 -0.006 0.000 0.280 40 K C 1.123 177.747 176.600 0.039 0.000 0.987 40 K CA 0.724 57.040 56.287 0.048 0.000 1.048 40 K CB -1.073 31.457 32.500 0.052 0.000 0.879 40 K HN 1.193 nan 8.250 nan 0.000 0.491 41 G N -1.074 107.745 108.800 0.032 0.000 2.268 41 G HA2 -0.023 3.933 3.960 -0.006 0.000 0.240 41 G HA3 -0.023 3.933 3.960 -0.006 0.000 0.240 41 G C 0.886 175.808 174.900 0.036 0.000 1.010 41 G CA 1.084 46.203 45.100 0.031 0.000 0.618 41 G HN 1.701 nan 8.290 nan 0.000 0.516 42 K N -0.461 119.961 120.400 0.037 0.000 2.136 42 K HA 0.663 4.979 4.320 -0.006 0.000 0.237 42 K C -0.146 176.495 176.600 0.069 0.000 1.048 42 K CA 0.425 56.743 56.287 0.053 0.000 0.880 42 K CB 0.196 32.719 32.500 0.039 0.000 1.105 42 K HN 1.418 nan 8.250 nan 0.000 0.507 43 Y N -1.052 119.217 120.300 -0.052 0.000 2.341 43 Y HA 0.558 5.104 4.550 -0.006 0.000 0.338 43 Y C -0.378 175.469 175.900 -0.089 0.000 0.965 43 Y CA -0.989 57.063 58.100 -0.080 0.000 1.108 43 Y CB 1.012 39.433 38.460 -0.065 0.000 1.180 43 Y HN 0.662 nan 8.280 nan 0.000 0.458 44 V N 4.744 124.172 119.914 -0.810 0.000 2.656 44 V HA 0.686 4.802 4.120 -0.006 0.000 0.307 44 V C -1.074 174.534 176.094 -0.811 0.000 1.051 44 V CA -1.048 60.849 62.300 -0.671 0.000 0.893 44 V CB 2.098 33.691 31.823 -0.385 0.000 0.999 44 V HN 0.780 nan 8.190 nan 0.000 0.426 45 E N 4.027 123.900 120.200 -0.545 0.000 2.210 45 E HA 0.776 5.122 4.350 -0.006 0.000 0.266 45 E C -1.666 174.796 176.600 -0.230 0.000 0.883 45 E CA -0.519 55.654 56.400 -0.379 0.000 0.761 45 E CB 2.581 32.151 29.700 -0.216 0.000 1.156 45 E HN 0.682 nan 8.360 nan 0.000 0.412 46 L N 3.075 124.163 121.223 -0.225 0.000 2.333 46 L HA 0.564 4.900 4.340 -0.006 0.000 0.280 46 L C 0.011 176.956 176.870 0.125 0.000 1.004 46 L CA -0.708 54.088 54.840 -0.074 0.000 0.820 46 L CB 1.569 43.532 42.059 -0.161 0.000 1.247 46 L HN 0.297 nan 8.230 nan 0.000 0.416 47 R N 1.409 122.024 120.500 0.191 0.000 2.598 47 R HA 0.660 4.997 4.340 -0.006 0.000 0.279 47 R C -1.182 175.264 176.300 0.243 0.000 0.984 47 R CA -0.471 55.762 56.100 0.222 0.000 0.999 47 R CB 2.134 32.496 30.300 0.104 0.000 1.114 47 R HN 0.621 nan 8.270 nan 0.000 0.493 48 c N 1.621 120.317 118.600 0.161 0.000 2.432 48 c HA 0.503 5.070 4.570 -0.006 0.000 0.334 48 c C -0.705 173.361 174.090 -0.039 0.000 1.155 48 c CA -0.324 55.997 56.329 -0.013 0.000 1.335 48 c CB 0.308 42.648 42.510 -0.284 0.000 1.964 48 c HN 0.955 nan 8.230 nan 0.000 0.444 49 D N 7.890 128.267 120.400 -0.038 0.000 2.412 49 D HA 0.603 5.240 4.640 -0.006 0.000 0.224 49 D C -2.368 173.891 176.300 -0.069 0.000 1.093 49 D CA -1.158 52.815 54.000 -0.044 0.000 0.850 49 D CB 1.391 42.174 40.800 -0.028 0.000 1.046 49 D HN 0.655 nan 8.370 nan 0.000 0.507 50 P HA 0.243 nan 4.420 nan 0.000 0.273 50 P C 0.032 177.245 177.300 -0.144 0.000 1.250 50 P CA -0.521 62.523 63.100 -0.093 0.000 0.793 50 P CB 1.275 32.940 31.700 -0.058 0.000 1.011 51 I N 0.902 121.319 120.570 -0.256 0.000 2.618 51 I HA -0.056 4.110 4.170 -0.006 0.000 0.284 51 I C 1.364 177.265 176.117 -0.360 0.000 1.146 51 I CA 0.170 61.218 61.300 -0.419 0.000 1.425 51 I CB 0.200 37.688 38.000 -0.854 0.000 1.383 51 I HN 0.384 nan 8.210 nan 0.000 0.562 52 S N 5.095 120.663 115.700 -0.221 0.000 2.575 52 S HA 0.267 4.734 4.470 -0.006 0.000 0.295 52 S C 1.075 175.619 174.600 -0.095 0.000 1.267 52 S CA -0.003 58.122 58.200 -0.125 0.000 1.074 52 S CB 0.819 63.968 63.200 -0.085 0.000 0.829 52 S HN 1.162 nan 8.310 nan 0.000 0.497 53 G N 2.421 111.209 108.800 -0.019 0.000 2.349 53 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.213 53 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.213 53 G C 0.055 175.048 174.900 0.154 0.000 1.044 53 G CA -0.047 45.087 45.100 0.055 0.000 0.633 53 G HN 0.952 nan 8.290 nan 0.000 0.506 54 H N 2.233 121.305 119.070 0.004 0.000 3.157 54 H HA 0.241 4.793 4.556 -0.006 0.000 0.299 54 H C 2.010 177.358 175.328 0.034 0.000 0.961 54 H CA 0.648 56.712 56.048 0.028 0.000 1.428 54 H CB 0.909 30.692 29.762 0.034 0.000 1.459 54 H HN 0.455 nan 8.280 nan 0.000 0.566 55 T N 0.355 114.993 114.554 0.141 0.000 3.054 55 T HA 0.205 4.552 4.350 -0.006 0.000 0.259 55 T C 0.918 175.687 174.700 0.115 0.000 1.092 55 T CA 0.077 62.237 62.100 0.100 0.000 1.121 55 T CB 0.480 69.392 68.868 0.074 0.000 0.912 55 T HN 0.528 nan 8.240 nan 0.000 0.489 56 A N 1.084 123.991 122.820 0.144 0.000 2.324 56 A HA 0.814 5.130 4.320 -0.006 0.000 0.330 56 A C -0.920 176.768 177.584 0.174 0.000 1.165 56 A CA -0.927 51.227 52.037 0.195 0.000 0.813 56 A CB 1.024 20.187 19.000 0.272 0.000 1.197 56 A HN 0.575 nan 8.150 nan 0.000 0.484 57 L N 1.971 123.271 121.223 0.130 0.000 2.505 57 L HA 0.701 5.037 4.340 -0.006 0.000 0.266 57 L C -1.873 175.054 176.870 0.095 0.000 0.954 57 L CA -0.504 54.408 54.840 0.120 0.000 0.852 57 L CB 1.517 43.600 42.059 0.040 0.000 1.282 57 L HN 0.817 nan 8.230 nan 0.000 0.403 58 Y N 2.242 122.592 120.300 0.083 0.000 2.587 58 Y HA 0.542 5.088 4.550 -0.006 0.000 0.337 58 Y C -1.016 174.868 175.900 -0.025 0.000 1.065 58 Y CA -0.456 57.720 58.100 0.127 0.000 1.126 58 Y CB 1.933 40.456 38.460 0.104 0.000 1.279 58 Y HN 0.507 nan 8.280 nan 0.000 0.489 59 W N 0.798 122.225 121.300 0.212 0.000 2.883 59 W HA 0.602 5.258 4.660 -0.006 0.000 0.335 59 W C -1.671 174.861 176.519 0.022 0.000 1.083 59 W CA -0.631 56.826 57.345 0.186 0.000 1.233 59 W CB 1.450 30.993 29.460 0.138 0.000 1.412 59 W HN 0.337 nan 8.180 nan 0.000 0.490 60 Y N 1.461 122.064 120.300 0.505 0.000 2.581 60 Y HA 0.546 5.092 4.550 -0.006 0.000 0.345 60 Y C -0.149 175.892 175.900 0.236 0.000 1.036 60 Y CA -1.508 56.796 58.100 0.340 0.000 1.042 60 Y CB 2.353 41.039 38.460 0.377 0.000 1.289 60 Y HN 0.269 nan 8.280 nan 0.000 0.471 61 R N 2.136 122.776 120.500 0.233 0.000 2.637 61 R HA 0.526 4.862 4.340 -0.006 0.000 0.291 61 R C -1.636 174.624 176.300 -0.066 0.000 0.963 61 R CA -0.674 55.379 56.100 -0.077 0.000 0.901 61 R CB 1.869 32.061 30.300 -0.180 0.000 1.160 61 R HN 0.863 nan 8.270 nan 0.000 0.457 62 Q N 2.624 122.325 119.800 -0.165 0.000 2.290 62 Q HA 0.305 4.642 4.340 -0.006 0.000 0.269 62 Q C -1.557 174.368 176.000 -0.124 0.000 1.016 62 Q CA -0.536 55.201 55.803 -0.110 0.000 0.754 62 Q CB 2.085 30.766 28.738 -0.095 0.000 1.247 62 Q HN 0.707 nan 8.270 nan 0.000 0.451 63 S N 4.002 119.651 115.700 -0.084 0.000 2.480 63 S HA 0.363 4.829 4.470 -0.006 0.000 0.286 63 S C 0.012 174.586 174.600 -0.042 0.000 1.180 63 S CA -0.678 57.487 58.200 -0.058 0.000 1.075 63 S CB 0.790 63.969 63.200 -0.035 0.000 0.996 63 S HN 0.645 nan 8.310 nan 0.000 0.487 64 L N 2.473 123.677 121.223 -0.030 0.000 2.461 64 L HA 0.327 4.663 4.340 -0.006 0.000 0.272 64 L C 1.427 178.288 176.870 -0.014 0.000 1.197 64 L CA 1.057 55.883 54.840 -0.023 0.000 0.836 64 L CB 0.493 42.547 42.059 -0.009 0.000 1.105 64 L HN 1.061 nan 8.230 nan 0.000 0.477 65 G N 2.466 111.254 108.800 -0.019 0.000 2.232 65 G HA2 -0.207 3.749 3.960 -0.006 0.000 0.226 65 G HA3 -0.207 3.749 3.960 -0.006 0.000 0.226 65 G C 0.156 175.043 174.900 -0.023 0.000 0.996 65 G CA -0.080 45.012 45.100 -0.014 0.000 0.626 65 G HN 0.583 nan 8.290 nan 0.000 0.509 66 Q N -0.354 119.428 119.800 -0.030 0.000 2.445 66 Q HA 0.622 4.958 4.340 -0.006 0.000 0.281 66 Q C 0.421 176.389 176.000 -0.054 0.000 1.101 66 Q CA -0.514 55.268 55.803 -0.035 0.000 0.833 66 Q CB 1.849 30.572 28.738 -0.025 0.000 1.416 66 Q HN 0.435 nan 8.270 nan 0.000 0.451 67 G N 0.604 109.372 108.800 -0.054 0.000 2.477 67 G HA2 0.527 4.483 3.960 -0.006 0.000 0.304 67 G HA3 0.527 4.483 3.960 -0.006 0.000 0.304 67 G C -2.536 172.326 174.900 -0.063 0.000 1.175 67 G CA -1.223 43.829 45.100 -0.080 0.000 0.907 67 G HN 0.276 nan 8.290 nan 0.000 0.509 68 P HA 0.161 nan 4.420 nan 0.000 0.267 68 P C -0.571 176.805 177.300 0.127 0.000 1.200 68 P CA 0.146 63.234 63.100 -0.019 0.000 0.772 68 P CB 0.575 32.169 31.700 -0.178 0.000 0.855 69 E N 1.927 122.282 120.200 0.259 0.000 2.272 69 E HA 0.347 4.693 4.350 -0.006 0.000 0.269 69 E C -0.930 175.915 176.600 0.409 0.000 0.877 69 E CA -0.953 55.633 56.400 0.311 0.000 0.755 69 E CB 1.065 30.852 29.700 0.145 0.000 1.192 69 E HN 0.165 nan 8.360 nan 0.000 0.422 70 F N 2.783 122.880 119.950 0.244 0.000 2.629 70 F HA -0.030 4.493 4.527 -0.006 0.000 0.377 70 F C -0.179 175.595 175.800 -0.042 0.000 1.101 70 F CA 0.262 58.221 58.000 -0.068 0.000 1.301 70 F CB 0.502 39.484 39.000 -0.030 0.000 1.062 70 F HN 0.557 nan 8.300 nan 0.000 0.583 71 L N 5.877 126.395 121.223 -1.175 0.000 2.738 71 L HA 0.512 4.848 4.340 -0.006 0.000 0.175 71 L C -0.277 175.889 176.870 -1.172 0.000 1.125 71 L CA 0.329 54.662 54.840 -0.845 0.000 0.857 71 L CB -0.171 41.729 42.059 -0.265 0.000 1.300 71 L HN 0.613 nan 8.230 nan 0.000 0.499 72 I N -1.384 118.626 120.570 -0.933 0.000 2.841 72 I HA 0.326 4.492 4.170 -0.006 0.000 0.298 72 I C -2.086 174.124 176.117 0.155 0.000 1.304 72 I CA -0.823 60.248 61.300 -0.383 0.000 1.019 72 I CB 2.558 40.439 38.000 -0.198 0.000 1.282 72 I HN 0.069 nan 8.210 nan 0.000 0.432 73 Y N 6.980 127.319 120.300 0.066 0.000 2.338 73 Y HA 0.606 5.153 4.550 -0.006 0.000 0.333 73 Y C -2.079 173.635 175.900 -0.310 0.000 0.968 73 Y CA -1.719 56.297 58.100 -0.139 0.000 1.123 73 Y CB 1.202 39.584 38.460 -0.130 0.000 1.165 73 Y HN 0.367 nan 8.280 nan 0.000 0.452 74 F N 4.645 124.549 119.950 -0.076 0.000 2.450 74 F HA 0.536 5.059 4.527 -0.006 0.000 0.332 74 F C -0.018 175.629 175.800 -0.254 0.000 1.093 74 F CA -0.543 57.344 58.000 -0.189 0.000 1.003 74 F CB 1.730 40.697 39.000 -0.055 0.000 1.151 74 F HN 0.320 nan 8.300 nan 0.000 0.474 75 Q N 2.156 121.907 119.800 -0.082 0.000 2.339 75 Q HA 0.430 4.766 4.340 -0.006 0.000 0.268 75 Q C 0.550 176.569 176.000 0.031 0.000 1.027 75 Q CA 0.061 55.826 55.803 -0.064 0.000 0.759 75 Q CB 1.658 30.290 28.738 -0.178 0.000 1.244 75 Q HN 0.925 nan 8.270 nan 0.000 0.464 76 G N 2.590 111.422 108.800 0.055 0.000 2.622 76 G HA2 -0.398 3.559 3.960 -0.006 0.000 0.307 76 G HA3 -0.398 3.559 3.960 -0.006 0.000 0.307 76 G C 0.857 175.789 174.900 0.054 0.000 1.226 76 G CA 0.752 45.878 45.100 0.043 0.000 0.997 76 G HN 0.515 nan 8.290 nan 0.000 0.551 77 T N 1.630 116.216 114.554 0.053 0.000 3.043 77 T HA 0.398 4.744 4.350 -0.006 0.000 0.263 77 T C 1.211 176.019 174.700 0.179 0.000 1.094 77 T CA 1.709 63.848 62.100 0.065 0.000 1.127 77 T CB -0.415 68.476 68.868 0.038 0.000 0.905 77 T HN 1.187 nan 8.240 nan 0.000 0.490 78 G N 0.158 109.055 108.800 0.162 0.000 2.441 78 G HA2 0.643 4.599 3.960 -0.006 0.000 0.334 78 G HA3 0.643 4.599 3.960 -0.006 0.000 0.334 78 G C -0.693 174.224 174.900 0.028 0.000 1.161 78 G CA -0.605 44.575 45.100 0.134 0.000 0.935 78 G HN 0.341 nan 8.290 nan 0.000 0.488 79 A N -0.026 122.668 122.820 -0.210 0.000 2.450 79 A HA 0.576 4.893 4.320 -0.006 0.000 0.255 79 A C 1.240 178.609 177.584 -0.358 0.000 1.096 79 A CA 0.450 52.161 52.037 -0.544 0.000 0.778 79 A CB 0.800 19.452 19.000 -0.580 0.000 1.031 79 A HN 1.582 nan 8.150 nan 0.000 0.494 80 A N 1.645 124.177 122.820 -0.479 0.000 2.140 80 A HA 0.412 4.728 4.320 -0.006 0.000 0.209 80 A C 0.385 177.827 177.584 -0.235 0.000 1.181 80 A CA 0.971 52.746 52.037 -0.436 0.000 0.824 80 A CB 0.227 18.711 19.000 -0.861 0.000 0.879 80 A HN 0.748 nan 8.150 nan 0.000 0.480 81 D N -0.593 119.720 120.400 -0.144 0.000 2.688 81 D HA 0.275 4.911 4.640 -0.006 0.000 0.210 81 D C -1.798 174.602 176.300 0.166 0.000 1.333 81 D CA -0.155 53.907 54.000 0.103 0.000 0.920 81 D CB 1.276 42.234 40.800 0.264 0.000 1.554 81 D HN 0.119 nan 8.370 nan 0.000 0.579 82 D N 0.815 121.255 120.400 0.066 0.000 2.563 82 D HA 0.041 4.678 4.640 -0.006 0.000 0.237 82 D C 1.154 177.456 176.300 0.002 0.000 1.282 82 D CA 0.036 54.017 54.000 -0.032 0.000 0.816 82 D CB -0.037 40.705 40.800 -0.097 0.000 1.066 82 D HN 0.136 nan 8.370 nan 0.000 0.501 83 S N -0.486 115.288 115.700 0.123 0.000 2.442 83 S HA -0.065 4.401 4.470 -0.006 0.000 0.236 83 S C 2.026 176.656 174.600 0.050 0.000 1.007 83 S CA 1.001 59.265 58.200 0.106 0.000 0.965 83 S CB -0.827 62.473 63.200 0.166 0.000 0.773 83 S HN 0.313 nan 8.310 nan 0.000 0.504 84 G N 0.990 109.764 108.800 -0.042 0.000 2.650 84 G HA2 0.245 4.201 3.960 -0.006 0.000 0.214 84 G HA3 0.245 4.201 3.960 -0.006 0.000 0.214 84 G C 0.474 175.244 174.900 -0.218 0.000 1.136 84 G CA -0.370 44.630 45.100 -0.165 0.000 0.789 84 G HN 0.515 nan 8.290 nan 0.000 0.536 85 L N 2.381 123.482 121.223 -0.204 0.000 2.654 85 L HA 0.053 4.389 4.340 -0.006 0.000 0.271 85 L C -0.291 176.454 176.870 -0.208 0.000 1.169 85 L CA -1.007 53.713 54.840 -0.200 0.000 0.947 85 L CB 0.798 42.815 42.059 -0.070 0.000 1.232 85 L HN 0.122 nan 8.230 nan 0.000 0.486 86 P HA -0.195 nan 4.420 nan 0.000 0.216 86 P C -0.223 176.985 177.300 -0.154 0.000 1.154 86 P CA 1.602 64.515 63.100 -0.310 0.000 0.865 86 P CB 0.049 31.419 31.700 -0.550 0.000 0.789 87 N N -2.113 116.530 118.700 -0.095 0.000 3.179 87 N HA 0.006 4.743 4.740 -0.006 0.000 0.250 87 N C 0.117 175.714 175.510 0.145 0.000 1.507 87 N CA -0.489 52.590 53.050 0.049 0.000 0.883 87 N CB -0.512 38.024 38.487 0.081 0.000 1.435 87 N HN -0.227 nan 8.380 nan 0.000 0.532 88 D N -0.635 119.836 120.400 0.118 0.000 2.403 88 D HA -0.129 4.508 4.640 -0.006 0.000 0.227 88 D C 0.551 176.933 176.300 0.136 0.000 0.995 88 D CA 0.591 54.657 54.000 0.111 0.000 0.928 88 D CB 0.045 40.878 40.800 0.054 0.000 0.887 88 D HN 0.514 nan 8.370 nan 0.000 0.529 89 R N -0.996 119.633 120.500 0.214 0.000 2.297 89 R HA 0.189 4.525 4.340 -0.006 0.000 0.197 89 R C 0.039 176.371 176.300 0.053 0.000 0.943 89 R CA 0.046 56.221 56.100 0.126 0.000 1.038 89 R CB 0.232 30.590 30.300 0.097 0.000 0.957 89 R HN 0.123 nan 8.270 nan 0.000 0.484 90 F N -0.028 119.943 119.950 0.034 0.000 2.443 90 F HA 0.399 4.923 4.527 -0.006 0.000 0.335 90 F C -0.371 175.514 175.800 0.141 0.000 1.104 90 F CA -0.999 57.015 58.000 0.023 0.000 1.013 90 F CB 1.371 40.352 39.000 -0.032 0.000 1.136 90 F HN -0.222 nan 8.300 nan 0.000 0.470 91 F N 2.292 122.266 119.950 0.040 0.000 2.639 91 F HA 0.688 5.212 4.527 -0.006 0.000 0.320 91 F C -1.384 174.419 175.800 0.006 0.000 1.128 91 F CA -0.815 57.203 58.000 0.031 0.000 1.037 91 F CB 0.897 39.915 39.000 0.029 0.000 1.288 91 F HN 0.553 nan 8.300 nan 0.000 0.463 92 A N 4.034 126.584 122.820 -0.449 0.000 2.384 92 A HA 0.962 5.278 4.320 -0.006 0.000 0.312 92 A C -1.393 176.082 177.584 -0.182 0.000 1.113 92 A CA -0.228 51.679 52.037 -0.216 0.000 0.779 92 A CB 1.744 20.772 19.000 0.047 0.000 1.307 92 A HN 1.611 nan 8.150 nan 0.000 0.436 93 V N -1.531 118.356 119.914 -0.044 0.000 3.114 93 V HA 0.906 5.022 4.120 -0.006 0.000 0.308 93 V C -0.559 175.316 176.094 -0.365 0.000 1.168 93 V CA -0.843 61.394 62.300 -0.104 0.000 1.015 93 V CB 1.921 33.713 31.823 -0.052 0.000 1.050 93 V HN 1.073 nan 8.190 nan 0.000 0.433 94 R N 2.787 123.012 120.500 -0.458 0.000 2.570 94 R HA 0.376 4.713 4.340 -0.006 0.000 0.246 94 R C -2.021 174.153 176.300 -0.209 0.000 1.417 94 R CA -0.787 55.038 56.100 -0.457 0.000 1.525 94 R CB 1.388 31.176 30.300 -0.853 0.000 1.403 94 R HN 0.678 nan 8.270 nan 0.000 0.754 95 P HA -0.215 nan 4.420 nan 0.000 0.219 95 P C -0.317 176.964 177.300 -0.032 0.000 1.147 95 P CA 1.521 64.599 63.100 -0.036 0.000 0.821 95 P CB 0.327 32.018 31.700 -0.015 0.000 0.771 96 E N -1.950 118.219 120.200 -0.053 0.000 2.968 96 E HA 0.319 4.665 4.350 -0.006 0.000 0.202 96 E C 0.744 177.319 176.600 -0.041 0.000 0.979 96 E CA 0.020 56.399 56.400 -0.035 0.000 1.192 96 E CB 0.109 29.793 29.700 -0.026 0.000 1.059 96 E HN 0.114 nan 8.360 nan 0.000 0.470 97 G N 1.237 110.000 108.800 -0.062 0.000 2.296 97 G HA2 -0.341 3.616 3.960 -0.006 0.000 0.282 97 G HA3 -0.341 3.616 3.960 -0.006 0.000 0.282 97 G C 0.462 175.332 174.900 -0.050 0.000 1.014 97 G CA 1.171 46.241 45.100 -0.050 0.000 0.812 97 G HN 0.368 nan 8.290 nan 0.000 0.508 98 S N -2.482 113.173 115.700 -0.074 0.000 3.894 98 S HA 0.569 5.035 4.470 -0.006 0.000 0.189 98 S C 0.824 175.374 174.600 -0.083 0.000 1.096 98 S CA 0.448 58.612 58.200 -0.060 0.000 1.481 98 S CB 0.327 63.502 63.200 -0.042 0.000 1.321 98 S HN 0.682 nan 8.310 nan 0.000 0.828 99 V N 2.599 122.474 119.914 -0.065 0.000 2.673 99 V HA 0.351 4.467 4.120 -0.006 0.000 0.303 99 V C 0.319 176.366 176.094 -0.077 0.000 1.046 99 V CA 0.336 62.603 62.300 -0.055 0.000 1.126 99 V CB 0.914 32.722 31.823 -0.024 0.000 0.934 99 V HN 0.587 nan 8.190 nan 0.000 0.487 100 S N 3.459 119.133 115.700 -0.044 0.000 2.568 100 S HA 0.737 5.204 4.470 -0.006 0.000 0.302 100 S C -0.427 174.301 174.600 0.213 0.000 1.082 100 S CA -0.489 57.707 58.200 -0.007 0.000 1.009 100 S CB 1.795 64.991 63.200 -0.007 0.000 1.069 100 S HN 0.823 nan 8.310 nan 0.000 0.500 101 T N 3.718 118.375 114.554 0.171 0.000 2.928 101 T HA 0.434 4.780 4.350 -0.006 0.000 0.296 101 T C -1.374 173.282 174.700 -0.073 0.000 1.000 101 T CA -0.422 61.747 62.100 0.116 0.000 0.989 101 T CB 1.206 70.095 68.868 0.035 0.000 1.005 101 T HN 0.521 nan 8.240 nan 0.000 0.442 102 L N 4.104 125.100 121.223 -0.379 0.000 2.265 102 L HA 0.558 4.894 4.340 -0.006 0.000 0.289 102 L C -0.509 176.090 176.870 -0.451 0.000 1.033 102 L CA -0.215 54.225 54.840 -0.667 0.000 0.814 102 L CB 0.272 41.487 42.059 -1.406 0.000 1.203 102 L HN 0.468 nan 8.230 nan 0.000 0.423 103 K N 6.768 127.002 120.400 -0.278 0.000 2.185 103 K HA 0.620 4.937 4.320 -0.006 0.000 0.269 103 K C -1.086 175.312 176.600 -0.337 0.000 0.987 103 K CA -0.406 55.740 56.287 -0.234 0.000 0.865 103 K CB 1.789 34.343 32.500 0.090 0.000 1.090 103 K HN 0.555 nan 8.250 nan 0.000 0.450 104 I N 2.364 122.618 120.570 -0.527 0.000 2.465 104 I HA 0.248 4.414 4.170 -0.006 0.000 0.291 104 I C -0.471 175.445 176.117 -0.335 0.000 1.014 104 I CA -0.902 60.012 61.300 -0.642 0.000 1.093 104 I CB 2.043 39.512 38.000 -0.885 0.000 1.267 104 I HN 0.466 nan 8.210 nan 0.000 0.431 105 Q N 3.934 123.626 119.800 -0.181 0.000 2.266 105 Q HA 0.530 4.867 4.340 -0.006 0.000 0.261 105 Q C -0.725 175.258 176.000 -0.027 0.000 0.985 105 Q CA -0.895 54.924 55.803 0.027 0.000 0.873 105 Q CB 1.690 30.462 28.738 0.057 0.000 1.306 105 Q HN 0.351 nan 8.270 nan 0.000 0.447 106 R N 0.535 121.049 120.500 0.024 0.000 3.022 106 R HA -0.163 4.174 4.340 -0.006 0.000 0.248 106 R C -0.510 175.786 176.300 -0.006 0.000 0.874 106 R CA 0.778 56.886 56.100 0.014 0.000 0.626 106 R CB -2.136 28.174 30.300 0.016 0.000 1.255 106 R HN 0.765 nan 8.270 nan 0.000 0.496 107 T N -1.456 113.082 114.554 -0.028 0.000 2.939 107 T HA 0.139 4.486 4.350 -0.006 0.000 0.319 107 T C 0.367 175.080 174.700 0.021 0.000 1.082 107 T CA -0.299 61.781 62.100 -0.033 0.000 1.133 107 T CB 1.242 70.078 68.868 -0.053 0.000 1.019 107 T HN 0.414 nan 8.240 nan 0.000 0.548 108 E N 0.574 120.804 120.200 0.050 0.000 2.277 108 E HA 0.538 4.885 4.350 -0.006 0.000 0.266 108 E C 1.498 178.150 176.600 0.086 0.000 0.901 108 E CA -1.049 55.394 56.400 0.071 0.000 0.782 108 E CB 1.241 30.993 29.700 0.087 0.000 1.228 108 E HN 0.600 nan 8.360 nan 0.000 0.424 109 R N 1.502 122.051 120.500 0.082 0.000 2.133 109 R HA -0.140 4.197 4.340 -0.006 0.000 0.247 109 R C 1.890 178.249 176.300 0.098 0.000 1.151 109 R CA 2.252 58.406 56.100 0.090 0.000 0.971 109 R CB -1.789 28.562 30.300 0.085 0.000 0.866 109 R HN 0.662 nan 8.270 nan 0.000 0.447 110 G N 0.353 109.213 108.800 0.099 0.000 2.708 110 G HA2 -0.072 3.884 3.960 -0.006 0.000 0.210 110 G HA3 -0.072 3.884 3.960 -0.006 0.000 0.210 110 G C 0.509 175.493 174.900 0.140 0.000 1.141 110 G CA 0.659 45.820 45.100 0.102 0.000 0.788 110 G HN 0.571 nan 8.290 nan 0.000 0.531 111 D N 0.064 120.571 120.400 0.178 0.000 2.350 111 D HA 0.096 4.732 4.640 -0.006 0.000 0.213 111 D C 1.033 177.500 176.300 0.278 0.000 1.031 111 D CA 0.103 54.274 54.000 0.284 0.000 0.861 111 D CB 0.303 41.265 40.800 0.271 0.000 0.926 111 D HN 0.031 nan 8.370 nan 0.000 0.520 112 S N 0.661 116.464 115.700 0.172 0.000 2.515 112 S HA 0.501 4.967 4.470 -0.006 0.000 0.285 112 S C 0.276 174.926 174.600 0.084 0.000 1.265 112 S CA -0.088 58.194 58.200 0.137 0.000 1.079 112 S CB 0.660 63.919 63.200 0.099 0.000 0.877 112 S HN 0.358 nan 8.310 nan 0.000 0.493 113 A N 3.255 126.106 122.820 0.052 0.000 2.361 113 A HA 0.554 4.870 4.320 -0.006 0.000 0.297 113 A C -1.520 175.976 177.584 -0.147 0.000 1.036 113 A CA -0.735 51.240 52.037 -0.103 0.000 0.589 113 A CB 0.491 19.348 19.000 -0.239 0.000 1.418 113 A HN 0.520 nan 8.150 nan 0.000 0.539 114 V N 0.880 120.671 119.914 -0.206 0.000 2.394 114 V HA 0.442 4.558 4.120 -0.006 0.000 0.282 114 V C -1.220 174.762 176.094 -0.187 0.000 1.031 114 V CA -0.091 62.139 62.300 -0.116 0.000 0.881 114 V CB 0.754 32.527 31.823 -0.083 0.000 0.982 114 V HN 0.635 nan 8.190 nan 0.000 0.451 115 Y N 5.424 125.808 120.300 0.141 0.000 2.404 115 Y HA 0.518 5.064 4.550 -0.006 0.000 0.344 115 Y C 0.236 176.359 175.900 0.371 0.000 0.970 115 Y CA -0.338 57.927 58.100 0.275 0.000 1.180 115 Y CB 0.885 39.502 38.460 0.262 0.000 1.138 115 Y HN 0.451 nan 8.280 nan 0.000 0.510 116 L N 3.507 125.004 121.223 0.456 0.000 2.357 116 L HA 0.492 4.828 4.340 -0.006 0.000 0.273 116 L C -0.198 176.926 176.870 0.423 0.000 1.080 116 L CA -0.644 54.451 54.840 0.425 0.000 0.803 116 L CB 1.191 43.501 42.059 0.418 0.000 1.174 116 L HN 0.634 nan 8.230 nan 0.000 0.443 117 c N 2.762 121.448 118.600 0.143 0.000 2.456 117 c HA 0.936 5.503 4.570 -0.006 0.000 0.325 117 c C -0.148 173.856 174.090 -0.144 0.000 1.217 117 c CA -0.320 55.859 56.329 -0.251 0.000 1.687 117 c CB 0.788 42.922 42.510 -0.626 0.000 2.270 117 c HN 0.913 nan 8.230 nan 0.000 0.499 118 A N 3.399 126.093 122.820 -0.210 0.000 2.486 118 A HA 0.880 5.196 4.320 -0.006 0.000 0.300 118 A C -0.326 177.234 177.584 -0.039 0.000 1.048 118 A CA -0.163 51.660 52.037 -0.357 0.000 0.696 118 A CB 1.585 19.934 19.000 -1.084 0.000 1.278 118 A HN 1.236 nan 8.150 nan 0.000 0.405 119 T N -1.360 113.225 114.554 0.051 0.000 2.907 119 T HA 0.824 5.171 4.350 -0.006 0.000 0.292 119 T C -0.307 174.553 174.700 0.266 0.000 1.043 119 T CA -0.566 61.683 62.100 0.248 0.000 1.003 119 T CB 1.738 70.801 68.868 0.325 0.000 1.084 119 T HN 1.323 nan 8.240 nan 0.000 0.483 120 S N -0.377 115.382 115.700 0.098 0.000 2.541 120 S HA 0.647 5.114 4.470 -0.006 0.000 0.280 120 S C 1.252 175.554 174.600 -0.496 0.000 1.112 120 S CA -0.162 57.913 58.200 -0.208 0.000 0.925 120 S CB 1.249 64.453 63.200 0.005 0.000 1.067 120 S HN 1.163 nan 8.310 nan 0.000 0.479 121 A N 3.506 125.888 122.820 -0.731 0.000 1.883 121 A HA 0.076 4.393 4.320 -0.006 0.000 0.217 121 A C 1.502 179.028 177.584 -0.096 0.000 1.186 121 A CA 1.504 53.318 52.037 -0.373 0.000 0.624 121 A CB -0.554 18.338 19.000 -0.180 0.000 0.822 121 A HN 0.778 nan 8.150 nan 0.000 0.444 122 L N -4.245 116.941 121.223 -0.062 0.000 2.653 122 L HA 0.387 4.724 4.340 -0.006 0.000 0.230 122 L C 1.761 178.670 176.870 0.066 0.000 1.055 122 L CA 0.621 55.468 54.840 0.012 0.000 0.880 122 L CB 0.595 42.655 42.059 0.002 0.000 1.195 122 L HN 0.545 nan 8.230 nan 0.000 0.492 123 G N -0.297 108.534 108.800 0.052 0.000 3.382 123 G HA2 -0.197 3.760 3.960 -0.006 0.000 0.214 123 G HA3 -0.197 3.760 3.960 -0.006 0.000 0.214 123 G C 0.630 175.548 174.900 0.030 0.000 1.025 123 G CA 0.321 45.494 45.100 0.122 0.000 0.869 123 G HN 0.257 nan 8.290 nan 0.000 0.458 124 D N 1.314 121.692 120.400 -0.037 0.000 2.146 124 D HA 0.058 4.695 4.640 -0.006 0.000 0.209 124 D C 0.826 177.030 176.300 -0.159 0.000 0.973 124 D CA 1.367 55.307 54.000 -0.100 0.000 0.860 124 D CB -1.056 39.692 40.800 -0.087 0.000 1.015 124 D HN 0.195 nan 8.370 nan 0.000 0.465 125 T N 1.757 116.227 114.554 -0.141 0.000 2.743 125 T HA 0.213 4.560 4.350 -0.006 0.000 0.290 125 T C -0.027 174.501 174.700 -0.287 0.000 0.908 125 T CA -0.087 61.888 62.100 -0.210 0.000 1.092 125 T CB 0.571 69.362 68.868 -0.127 0.000 0.882 125 T HN 0.109 nan 8.240 nan 0.000 0.531 126 Q N 2.425 121.983 119.800 -0.403 0.000 2.271 126 Q HA 0.421 4.757 4.340 -0.006 0.000 0.258 126 Q C -1.147 174.523 176.000 -0.550 0.000 0.936 126 Q CA -0.639 54.905 55.803 -0.431 0.000 0.909 126 Q CB 1.481 29.882 28.738 -0.562 0.000 1.253 126 Q HN 0.628 nan 8.270 nan 0.000 0.440 127 Y N 1.479 121.675 120.300 -0.173 0.000 2.335 127 Y HA 0.380 4.926 4.550 -0.006 0.000 0.338 127 Y C -0.562 175.231 175.900 -0.178 0.000 0.977 127 Y CA -0.670 57.395 58.100 -0.058 0.000 1.114 127 Y CB 0.854 39.346 38.460 0.053 0.000 1.182 127 Y HN 0.517 nan 8.280 nan 0.000 0.463 128 F N 1.151 121.145 119.950 0.074 0.000 2.377 128 F HA 0.616 5.140 4.527 -0.006 0.000 0.328 128 F C 1.064 176.884 175.800 0.034 0.000 1.094 128 F CA -0.448 57.567 58.000 0.025 0.000 1.093 128 F CB 0.918 39.894 39.000 -0.040 0.000 1.214 128 F HN 0.551 nan 8.300 nan 0.000 0.518 129 G N 0.918 109.833 108.800 0.192 0.000 2.535 129 G HA2 0.374 4.330 3.960 -0.006 0.000 0.303 129 G HA3 0.374 4.330 3.960 -0.006 0.000 0.303 129 G C -1.900 173.070 174.900 0.117 0.000 1.237 129 G CA -1.135 44.027 45.100 0.104 0.000 0.986 129 G HN 0.446 nan 8.290 nan 0.000 0.494 130 P HA 0.080 nan 4.420 nan 0.000 0.223 130 P C 0.979 178.309 177.300 0.050 0.000 1.151 130 P CA 1.437 64.566 63.100 0.048 0.000 0.787 130 P CB 0.055 31.774 31.700 0.031 0.000 0.788 131 G N -0.961 107.889 108.800 0.084 0.000 2.730 131 G HA2 -0.091 3.866 3.960 -0.006 0.000 0.686 131 G HA3 -0.091 3.866 3.960 -0.006 0.000 0.686 131 G C -0.915 174.036 174.900 0.086 0.000 1.343 131 G CA -0.548 44.622 45.100 0.116 0.000 0.826 131 G HN 0.218 nan 8.290 nan 0.000 0.582 132 T N 0.930 115.567 114.554 0.139 0.000 2.840 132 T HA 0.557 4.903 4.350 -0.006 0.000 0.287 132 T C 0.453 175.192 174.700 0.065 0.000 0.991 132 T CA -0.585 61.560 62.100 0.074 0.000 0.964 132 T CB 1.427 70.365 68.868 0.116 0.000 0.954 132 T HN 0.748 nan 8.240 nan 0.000 0.438 133 R N 3.280 123.738 120.500 -0.070 0.000 2.267 133 R HA 0.456 4.792 4.340 -0.006 0.000 0.319 133 R C -0.899 175.372 176.300 -0.048 0.000 1.067 133 R CA -0.674 55.368 56.100 -0.097 0.000 0.936 133 R CB 0.238 30.362 30.300 -0.293 0.000 1.006 133 R HN 0.396 nan 8.270 nan 0.000 0.452 134 L N 4.416 125.682 121.223 0.072 0.000 2.265 134 L HA 0.358 4.694 4.340 -0.006 0.000 0.289 134 L C -1.040 175.865 176.870 0.060 0.000 1.033 134 L CA 0.253 55.137 54.840 0.074 0.000 0.814 134 L CB 1.909 44.063 42.059 0.159 0.000 1.203 134 L HN 0.595 nan 8.230 nan 0.000 0.423 135 T N 4.984 119.552 114.554 0.025 0.000 2.770 135 T HA 0.491 4.837 4.350 -0.006 0.000 0.297 135 T C -0.532 174.205 174.700 0.061 0.000 0.997 135 T CA -0.319 61.811 62.100 0.050 0.000 0.949 135 T CB 0.966 69.865 68.868 0.051 0.000 0.941 135 T HN 0.310 nan 8.240 nan 0.000 0.457 136 V N 6.062 126.023 119.914 0.079 0.000 2.347 136 V HA 0.448 4.564 4.120 -0.006 0.000 0.280 136 V C 0.084 176.241 176.094 0.105 0.000 1.021 136 V CA -0.773 61.575 62.300 0.079 0.000 0.847 136 V CB 0.871 32.735 31.823 0.069 0.000 0.990 136 V HN 0.731 nan 8.190 nan 0.000 0.444 137 L N 2.564 123.859 121.223 0.119 0.000 2.358 137 L HA 0.535 4.871 4.340 -0.006 0.000 0.268 137 L C 1.526 178.470 176.870 0.124 0.000 1.032 137 L CA -0.615 54.318 54.840 0.153 0.000 0.805 137 L CB 1.094 43.278 42.059 0.208 0.000 1.253 137 L HN 0.481 nan 8.230 nan 0.000 0.452 138 E N 1.023 121.298 120.200 0.125 0.000 2.051 138 E HA -0.135 4.212 4.350 -0.006 0.000 0.192 138 E C -0.389 176.264 176.600 0.087 0.000 0.991 138 E CA 1.288 57.744 56.400 0.094 0.000 0.799 138 E CB 0.098 29.849 29.700 0.086 0.000 0.748 138 E HN 0.830 nan 8.360 nan 0.000 0.449 139 D N -3.143 117.320 120.400 0.104 0.000 2.599 139 D HA 0.174 4.811 4.640 -0.006 0.000 0.252 139 D C -0.038 176.346 176.300 0.141 0.000 1.232 139 D CA -0.580 53.479 54.000 0.099 0.000 0.819 139 D CB 0.331 41.169 40.800 0.065 0.000 1.401 139 D HN -0.110 nan 8.370 nan 0.000 0.429 140 L N 0.202 121.522 121.223 0.160 0.000 2.653 140 L HA 0.221 4.558 4.340 -0.006 0.000 0.232 140 L C 1.917 178.949 176.870 0.270 0.000 1.169 140 L CA -0.328 54.653 54.840 0.235 0.000 0.951 140 L CB -0.299 41.929 42.059 0.281 0.000 1.181 140 L HN 0.424 nan 8.230 nan 0.000 0.460 141 K N 1.560 122.047 120.400 0.145 0.000 2.211 141 K HA -0.151 4.165 4.320 -0.006 0.000 0.203 141 K C 1.077 177.726 176.600 0.082 0.000 1.050 141 K CA 1.141 57.473 56.287 0.075 0.000 0.945 141 K CB 0.108 32.615 32.500 0.011 0.000 0.732 141 K HN 0.290 nan 8.250 nan 0.000 0.451 142 N N 0.067 118.820 118.700 0.088 0.000 2.273 142 N HA 0.038 4.774 4.740 -0.006 0.000 0.231 142 N C -1.309 174.288 175.510 0.145 0.000 1.134 142 N CA -0.148 52.944 53.050 0.070 0.000 0.856 142 N CB 0.542 38.970 38.487 -0.098 0.000 1.068 142 N HN -0.246 nan 8.380 nan 0.000 0.510 143 V N 1.937 121.906 119.914 0.092 0.000 2.408 143 V HA 0.347 4.463 4.120 -0.006 0.000 0.267 143 V C -0.596 175.418 176.094 -0.134 0.000 1.047 143 V CA -0.088 62.347 62.300 0.225 0.000 0.937 143 V CB -0.148 31.814 31.823 0.233 0.000 0.999 143 V HN 0.069 nan 8.190 nan 0.000 0.472 144 F N 6.726 126.830 119.950 0.257 0.000 2.540 144 F HA 0.587 5.113 4.527 -0.001 0.000 0.317 144 F C -2.158 173.456 175.800 -0.310 0.000 1.104 144 F CA -2.358 55.660 58.000 0.031 0.000 0.913 144 F CB 2.681 41.721 39.000 0.067 0.000 1.170 144 F HN 0.311 nan 8.300 nan 0.000 0.450 145 P HA 0.251 nan 4.420 nan 0.000 0.276 145 P C -2.826 174.263 177.300 -0.353 0.000 1.252 145 P CA -1.747 60.742 63.100 -1.018 0.000 0.802 145 P CB 0.876 32.220 31.700 -0.593 0.000 1.035 146 P HA 0.246 nan 4.420 nan 0.000 0.276 146 P C -0.516 176.792 177.300 0.013 0.000 1.244 146 P CA -0.083 63.047 63.100 0.049 0.000 0.801 146 P CB 1.162 32.879 31.700 0.029 0.000 1.006 147 E N 0.295 120.537 120.200 0.071 0.000 2.166 147 E HA 0.411 4.758 4.350 -0.006 0.000 0.275 147 E C -0.862 175.767 176.600 0.049 0.000 0.941 147 E CA -0.993 55.429 56.400 0.037 0.000 0.784 147 E CB 1.927 31.648 29.700 0.037 0.000 1.115 147 E HN 0.179 nan 8.360 nan 0.000 0.399 148 V N 2.030 121.950 119.914 0.012 0.000 2.448 148 V HA 0.637 4.753 4.120 -0.006 0.000 0.295 148 V C -0.340 175.737 176.094 -0.028 0.000 1.025 148 V CA -0.593 61.706 62.300 -0.001 0.000 0.859 148 V CB 1.416 33.214 31.823 -0.042 0.000 0.988 148 V HN 0.758 nan 8.190 nan 0.000 0.431 149 A N 4.098 126.901 122.820 -0.027 0.000 2.401 149 A HA 0.916 5.232 4.320 -0.006 0.000 0.310 149 A C -1.098 176.343 177.584 -0.238 0.000 1.075 149 A CA -0.696 51.238 52.037 -0.172 0.000 0.746 149 A CB 2.182 21.054 19.000 -0.213 0.000 1.277 149 A HN 1.019 nan 8.150 nan 0.000 0.425 150 V N 2.018 121.707 119.914 -0.375 0.000 2.680 150 V HA 0.853 4.969 4.120 -0.006 0.000 0.309 150 V C -1.819 174.015 176.094 -0.434 0.000 1.052 150 V CA -0.795 61.393 62.300 -0.186 0.000 0.908 150 V CB 1.375 33.217 31.823 0.031 0.000 1.001 150 V HN 0.690 nan 8.190 nan 0.000 0.431 151 F N 3.886 123.898 119.950 0.104 0.000 2.467 151 F HA 0.574 5.096 4.527 -0.008 0.000 0.336 151 F C 0.525 176.319 175.800 -0.010 0.000 1.123 151 F CA -0.616 57.417 58.000 0.055 0.000 0.964 151 F CB 1.529 40.550 39.000 0.034 0.000 1.136 151 F HN 0.497 nan 8.300 nan 0.000 0.447 152 E N 3.301 123.564 120.200 0.105 0.000 2.392 152 E HA 0.220 4.566 4.350 -0.006 0.000 0.259 152 E C -2.237 174.231 176.600 -0.219 0.000 1.108 152 E CA -1.736 54.594 56.400 -0.116 0.000 0.916 152 E CB 0.229 29.967 29.700 0.063 0.000 0.989 152 E HN 0.280 nan 8.360 nan 0.000 0.432 153 P HA -0.082 nan 4.420 nan 0.000 0.265 153 P C -0.632 176.529 177.300 -0.232 0.000 1.187 153 P CA 0.187 63.005 63.100 -0.469 0.000 0.766 153 P CB 0.517 31.704 31.700 -0.855 0.000 0.820 154 S N 2.050 117.663 115.700 -0.145 0.000 2.531 154 S HA 0.026 4.492 4.470 -0.006 0.000 0.279 154 S C 1.119 175.693 174.600 -0.044 0.000 1.305 154 S CA -0.282 57.880 58.200 -0.064 0.000 1.058 154 S CB 0.060 63.230 63.200 -0.050 0.000 0.899 154 S HN 0.391 nan 8.310 nan 0.000 0.493 155 E N 3.852 124.053 120.200 0.001 0.000 2.110 155 E HA -0.156 4.190 4.350 -0.006 0.000 0.193 155 E C 2.297 178.915 176.600 0.031 0.000 0.988 155 E CA 1.281 57.702 56.400 0.034 0.000 0.804 155 E CB -0.378 29.356 29.700 0.056 0.000 0.745 155 E HN 0.874 nan 8.360 nan 0.000 0.458 156 A N 1.858 124.689 122.820 0.018 0.000 1.908 156 A HA -0.279 4.038 4.320 -0.006 0.000 0.218 156 A C 2.136 179.747 177.584 0.045 0.000 1.181 156 A CA 1.724 53.775 52.037 0.023 0.000 0.627 156 A CB -0.490 18.508 19.000 -0.003 0.000 0.818 156 A HN 0.297 nan 8.150 nan 0.000 0.445 157 E N -0.175 120.037 120.200 0.021 0.000 2.077 157 E HA -0.174 4.172 4.350 -0.006 0.000 0.193 157 E C 1.921 178.546 176.600 0.042 0.000 0.989 157 E CA 1.248 57.669 56.400 0.036 0.000 0.800 157 E CB -0.230 29.459 29.700 -0.019 0.000 0.746 157 E HN 0.666 nan 8.360 nan 0.000 0.452 158 I N 1.317 121.899 120.570 0.020 0.000 2.163 158 I HA -0.304 3.863 4.170 -0.006 0.000 0.243 158 I C 2.744 178.895 176.117 0.057 0.000 1.085 158 I CA 1.652 62.975 61.300 0.038 0.000 1.347 158 I CB -0.328 37.709 38.000 0.062 0.000 1.044 158 I HN 0.209 nan 8.210 nan 0.000 0.408 159 S N -0.802 114.940 115.700 0.070 0.000 2.428 159 S HA -0.239 4.227 4.470 -0.006 0.000 0.230 159 S C 1.945 176.598 174.600 0.088 0.000 1.014 159 S CA 1.129 59.373 58.200 0.073 0.000 0.957 159 S CB -0.543 62.700 63.200 0.072 0.000 0.784 159 S HN 0.544 nan 8.310 nan 0.000 0.499 160 H N 2.029 121.103 119.070 0.007 0.000 2.415 160 H HA 0.091 4.644 4.556 -0.006 0.000 0.297 160 H C 2.131 177.459 175.328 0.001 0.000 1.048 160 H CA 2.027 58.077 56.048 0.002 0.000 1.365 160 H CB -0.149 29.610 29.762 -0.004 0.000 1.421 160 H HN 0.609 nan 8.280 nan 0.000 0.533 161 T N -3.892 110.611 114.554 -0.086 0.000 2.971 161 T HA 0.102 4.449 4.350 -0.006 0.000 0.252 161 T C 0.447 175.111 174.700 -0.061 0.000 1.022 161 T CA 0.122 62.143 62.100 -0.132 0.000 0.980 161 T CB 0.350 69.183 68.868 -0.060 0.000 1.044 161 T HN 0.193 nan 8.240 nan 0.000 0.501 162 Q N 0.437 120.227 119.800 -0.016 0.000 2.502 162 Q HA -0.106 4.230 4.340 -0.006 0.000 0.273 162 Q C -0.698 175.315 176.000 0.022 0.000 1.127 162 Q CA 1.029 56.841 55.803 0.015 0.000 0.952 162 Q CB -1.932 26.810 28.738 0.006 0.000 1.333 162 Q HN 0.709 nan 8.270 nan 0.000 0.494 163 K N -0.793 119.612 120.400 0.008 0.000 2.435 163 K HA 0.846 5.163 4.320 -0.006 0.000 0.251 163 K C -0.837 175.746 176.600 -0.028 0.000 0.954 163 K CA -0.223 56.062 56.287 -0.003 0.000 0.820 163 K CB 2.224 34.707 32.500 -0.027 0.000 1.292 163 K HN 0.079 nan 8.250 nan 0.000 0.436 164 A N 1.416 124.202 122.820 -0.057 0.000 2.353 164 A HA 0.489 4.805 4.320 -0.006 0.000 0.299 164 A C -0.884 176.554 177.584 -0.244 0.000 1.089 164 A CA -0.595 51.337 52.037 -0.176 0.000 0.736 164 A CB 1.130 20.000 19.000 -0.217 0.000 1.195 164 A HN 0.521 nan 8.150 nan 0.000 0.447 165 T N 3.252 117.651 114.554 -0.258 0.000 2.767 165 T HA 0.543 4.889 4.350 -0.006 0.000 0.284 165 T C -0.329 174.191 174.700 -0.300 0.000 0.973 165 T CA -0.092 61.859 62.100 -0.250 0.000 0.996 165 T CB 0.527 69.300 68.868 -0.158 0.000 0.927 165 T HN 0.390 nan 8.240 nan 0.000 0.456 166 L N 3.443 124.466 121.223 -0.334 0.000 2.322 166 L HA 0.647 4.983 4.340 -0.006 0.000 0.279 166 L C -0.208 176.667 176.870 0.008 0.000 1.036 166 L CA -0.547 54.151 54.840 -0.236 0.000 0.807 166 L CB 1.632 43.489 42.059 -0.336 0.000 1.226 166 L HN 0.370 nan 8.230 nan 0.000 0.433 167 V N 1.362 121.406 119.914 0.216 0.000 2.604 167 V HA 0.460 4.577 4.120 -0.006 0.000 0.305 167 V C -0.725 175.683 176.094 0.523 0.000 1.043 167 V CA -0.673 61.832 62.300 0.341 0.000 0.888 167 V CB 1.960 33.898 31.823 0.192 0.000 0.995 167 V HN 0.888 nan 8.190 nan 0.000 0.429 168 c N 6.357 125.243 118.600 0.477 0.000 2.456 168 c HA 0.853 5.419 4.570 -0.006 0.000 0.325 168 c C -1.002 173.231 174.090 0.238 0.000 1.217 168 c CA -0.501 55.980 56.329 0.254 0.000 1.687 168 c CB 0.755 43.177 42.510 -0.147 0.000 2.270 168 c HN 0.767 nan 8.230 nan 0.000 0.499 169 L N 5.011 126.382 121.223 0.247 0.000 2.406 169 L HA 0.699 5.036 4.340 -0.006 0.000 0.272 169 L C 0.027 177.002 176.870 0.175 0.000 0.980 169 L CA -0.045 54.938 54.840 0.238 0.000 0.831 169 L CB 1.504 43.774 42.059 0.352 0.000 1.253 169 L HN 0.881 nan 8.230 nan 0.000 0.406 170 A N 2.526 125.456 122.820 0.184 0.000 2.267 170 A HA 0.787 5.103 4.320 -0.006 0.000 0.315 170 A C -0.073 177.725 177.584 0.357 0.000 1.297 170 A CA -0.205 51.962 52.037 0.217 0.000 0.865 170 A CB 0.462 19.556 19.000 0.155 0.000 1.165 170 A HN 0.665 nan 8.150 nan 0.000 0.513 171 T N -1.205 113.508 114.554 0.265 0.000 2.930 171 T HA 0.689 5.035 4.350 -0.006 0.000 0.290 171 T C 0.893 175.677 174.700 0.139 0.000 1.052 171 T CA 0.091 62.292 62.100 0.169 0.000 1.017 171 T CB 1.480 70.398 68.868 0.084 0.000 1.137 171 T HN 2.266 nan 8.240 nan 0.000 0.511 172 G N 0.849 109.637 108.800 -0.020 0.000 2.184 172 G HA2 -0.211 3.746 3.960 -0.006 0.000 0.264 172 G HA3 -0.211 3.746 3.960 -0.006 0.000 0.264 172 G C -0.050 174.879 174.900 0.048 0.000 0.975 172 G CA 0.372 45.440 45.100 -0.053 0.000 0.642 172 G HN 1.330 nan 8.290 nan 0.000 0.536 173 F N -0.909 119.114 119.950 0.122 0.000 2.370 173 F HA 0.816 5.340 4.527 -0.004 0.000 0.324 173 F C -0.085 175.979 175.800 0.439 0.000 1.116 173 F CA -2.028 56.086 58.000 0.191 0.000 1.123 173 F CB 0.822 39.886 39.000 0.105 0.000 1.238 173 F HN 0.191 nan 8.300 nan 0.000 0.536 174 Y N 2.537 123.182 120.300 0.575 0.000 2.474 174 Y HA 0.374 4.921 4.550 -0.006 0.000 0.326 174 Y C -2.835 173.412 175.900 0.578 0.000 1.160 174 Y CA -2.282 56.144 58.100 0.543 0.000 1.056 174 Y CB 2.067 40.784 38.460 0.427 0.000 1.330 174 Y HN 0.555 nan 8.280 nan 0.000 0.447 175 P HA 0.021 nan 4.420 nan 0.000 0.274 175 P C -0.188 177.079 177.300 -0.056 0.000 1.260 175 P CA 0.234 63.032 63.100 -0.504 0.000 0.793 175 P CB 0.785 32.306 31.700 -0.297 0.000 1.048 176 D N -0.777 119.355 120.400 -0.448 0.000 2.396 176 D HA -0.087 4.549 4.640 -0.006 0.000 0.255 176 D C -0.382 175.647 176.300 -0.452 0.000 1.224 176 D CA 0.389 54.034 54.000 -0.592 0.000 0.894 176 D CB -0.678 39.133 40.800 -1.649 0.000 0.939 176 D HN 0.359 nan 8.370 nan 0.000 0.506 177 H N 0.449 119.560 119.070 0.069 0.000 2.708 177 H HA 0.361 4.914 4.556 -0.005 0.000 0.320 177 H C -0.049 175.302 175.328 0.038 0.000 0.991 177 H CA -0.704 55.350 56.048 0.010 0.000 1.243 177 H CB 1.692 31.411 29.762 -0.072 0.000 1.446 177 H HN 0.065 nan 8.280 nan 0.000 0.502 178 V N 0.779 120.731 119.914 0.063 0.000 3.007 178 V HA 0.574 4.690 4.120 -0.006 0.000 0.311 178 V C -0.423 175.700 176.094 0.049 0.000 1.120 178 V CA -1.096 61.203 62.300 -0.001 0.000 0.980 178 V CB 3.047 34.639 31.823 -0.386 0.000 1.033 178 V HN 0.602 nan 8.190 nan 0.000 0.429 179 E N 3.310 123.563 120.200 0.088 0.000 2.145 179 E HA 0.552 4.899 4.350 -0.006 0.000 0.262 179 E C -0.999 175.627 176.600 0.043 0.000 0.883 179 E CA -0.456 55.999 56.400 0.091 0.000 0.748 179 E CB 2.520 32.313 29.700 0.155 0.000 1.140 179 E HN 0.773 nan 8.360 nan 0.000 0.417 180 L N 2.744 123.980 121.223 0.022 0.000 2.309 180 L HA 0.568 4.904 4.340 -0.006 0.000 0.282 180 L C -0.609 176.264 176.870 0.005 0.000 1.036 180 L CA -0.160 54.667 54.840 -0.022 0.000 0.806 180 L CB 1.003 43.030 42.059 -0.054 0.000 1.220 180 L HN 0.641 nan 8.230 nan 0.000 0.429 181 S N 2.092 117.781 115.700 -0.018 0.000 2.588 181 S HA 0.618 5.085 4.470 -0.006 0.000 0.275 181 S C -1.622 172.961 174.600 -0.028 0.000 1.130 181 S CA -0.827 57.387 58.200 0.024 0.000 0.855 181 S CB 1.093 64.361 63.200 0.115 0.000 1.116 181 S HN 0.634 nan 8.310 nan 0.000 0.472 182 W N 0.319 121.577 121.300 -0.069 0.000 2.606 182 W HA 0.719 5.374 4.660 -0.007 0.000 0.332 182 W C -1.440 174.942 176.519 -0.228 0.000 1.052 182 W CA -0.156 57.187 57.345 -0.004 0.000 1.223 182 W CB 1.399 30.849 29.460 -0.016 0.000 1.383 182 W HN 0.680 nan 8.180 nan 0.000 0.524 183 W N 2.322 123.749 121.300 0.211 0.000 2.785 183 W HA 0.638 5.294 4.660 -0.007 0.000 0.333 183 W C -1.279 175.262 176.519 0.036 0.000 1.062 183 W CA -1.010 56.367 57.345 0.053 0.000 1.233 183 W CB 1.436 30.868 29.460 -0.047 0.000 1.413 183 W HN -0.165 nan 8.180 nan 0.000 0.489 184 V N 4.685 124.679 119.914 0.133 0.000 2.419 184 V HA 0.237 4.353 4.120 -0.006 0.000 0.287 184 V C -0.316 175.753 176.094 -0.042 0.000 1.017 184 V CA -1.291 61.003 62.300 -0.010 0.000 0.844 184 V CB 1.086 32.920 31.823 0.019 0.000 1.011 184 V HN 0.713 nan 8.190 nan 0.000 0.429 185 N N 3.526 122.140 118.700 -0.144 0.000 2.738 185 N HA -0.162 4.574 4.740 -0.006 0.000 0.249 185 N C 0.529 176.038 175.510 -0.001 0.000 1.047 185 N CA 1.529 54.523 53.050 -0.094 0.000 0.707 185 N CB -0.803 37.651 38.487 -0.055 0.000 0.937 185 N HN 1.641 nan 8.380 nan 0.000 0.545 186 G N -0.254 108.571 108.800 0.040 0.000 2.846 186 G HA2 -0.129 3.828 3.960 -0.006 0.000 0.660 186 G HA3 -0.129 3.828 3.960 -0.006 0.000 0.660 186 G C -0.700 174.348 174.900 0.246 0.000 1.464 186 G CA 0.278 45.477 45.100 0.164 0.000 0.891 186 G HN 0.677 nan 8.290 nan 0.000 0.552 187 K N -0.591 120.024 120.400 0.359 0.000 6.703 187 K HA -0.118 4.198 4.320 -0.006 0.000 0.800 187 K C 0.347 176.764 176.600 -0.306 0.000 2.378 187 K CA 0.997 57.317 56.287 0.056 0.000 1.724 187 K CB -0.129 32.374 32.500 0.006 0.000 2.267 187 K HN 0.998 nan 8.250 nan 0.000 0.261 188 E N 1.764 121.361 120.200 -1.006 0.000 2.408 188 E HA 0.322 4.669 4.350 -0.006 0.000 0.259 188 E C -0.195 175.975 176.600 -0.717 0.000 1.110 188 E CA -0.463 55.096 56.400 -1.401 0.000 0.929 188 E CB 0.866 29.651 29.700 -1.526 0.000 0.971 188 E HN 0.355 nan 8.360 nan 0.000 0.438 189 V N 1.176 120.704 119.914 -0.643 0.000 2.914 189 V HA 0.407 4.524 4.120 -0.006 0.000 0.314 189 V C -0.132 175.615 176.094 -0.579 0.000 1.084 189 V CA -0.520 61.512 62.300 -0.446 0.000 0.963 189 V CB 1.833 33.524 31.823 -0.219 0.000 1.025 189 V HN 0.849 nan 8.190 nan 0.000 0.432 190 H N 0.508 119.518 119.070 -0.100 0.000 2.926 190 H HA 0.347 4.899 4.556 -0.006 0.000 0.249 190 H C 0.864 176.149 175.328 -0.073 0.000 0.963 190 H CA 0.383 56.391 56.048 -0.067 0.000 1.158 190 H CB 0.979 30.703 29.762 -0.064 0.000 1.445 190 H HN 0.648 nan 8.280 nan 0.000 0.452 191 S N -0.040 115.664 115.700 0.007 0.000 2.549 191 S HA 0.333 4.799 4.470 -0.006 0.000 0.279 191 S C 1.125 175.664 174.600 -0.102 0.000 1.321 191 S CA 0.701 58.876 58.200 -0.043 0.000 1.054 191 S CB 0.746 63.910 63.200 -0.061 0.000 0.899 191 S HN 0.752 nan 8.310 nan 0.000 0.497 192 G N 1.779 110.521 108.800 -0.097 0.000 2.143 192 G HA2 -0.209 3.747 3.960 -0.006 0.000 0.248 192 G HA3 -0.209 3.747 3.960 -0.006 0.000 0.248 192 G C -0.058 174.736 174.900 -0.177 0.000 0.991 192 G CA 0.088 45.104 45.100 -0.139 0.000 0.689 192 G HN 0.683 nan 8.290 nan 0.000 0.522 193 V N -0.341 119.504 119.914 -0.114 0.000 2.581 193 V HA 0.716 4.832 4.120 -0.006 0.000 0.303 193 V C 0.211 176.314 176.094 0.015 0.000 1.041 193 V CA -0.574 61.674 62.300 -0.087 0.000 0.907 193 V CB 2.016 33.840 31.823 0.001 0.000 0.994 193 V HN 0.464 nan 8.190 nan 0.000 0.442 194 C N 3.496 122.832 119.300 0.061 0.000 2.505 194 C HA 0.675 5.131 4.460 -0.006 0.000 0.342 194 C C 0.134 175.210 174.990 0.143 0.000 1.121 194 C CA -0.171 58.896 59.018 0.082 0.000 1.306 194 C CB 1.039 28.804 27.740 0.042 0.000 1.897 194 C HN 0.979 nan 8.230 nan 0.000 0.446 195 T N 4.059 118.695 114.554 0.136 0.000 2.829 195 T HA 0.321 4.667 4.350 -0.006 0.000 0.280 195 T C -0.668 174.095 174.700 0.106 0.000 0.999 195 T CA -0.367 61.820 62.100 0.145 0.000 0.983 195 T CB 1.031 69.987 68.868 0.147 0.000 0.968 195 T HN 0.611 nan 8.240 nan 0.000 0.446 196 D N 4.692 125.155 120.400 0.106 0.000 2.533 196 D HA 0.032 4.668 4.640 -0.006 0.000 0.236 196 D C -1.084 175.266 176.300 0.082 0.000 1.137 196 D CA -1.244 52.808 54.000 0.087 0.000 0.867 196 D CB 0.968 41.825 40.800 0.094 0.000 1.170 196 D HN 0.286 nan 8.370 nan 0.000 0.474 197 P HA -0.102 nan 4.420 nan 0.000 0.229 197 P C 0.179 177.516 177.300 0.060 0.000 1.160 197 P CA 0.987 64.122 63.100 0.058 0.000 0.777 197 P CB 0.480 32.206 31.700 0.043 0.000 0.814 198 Q N -0.128 119.712 119.800 0.066 0.000 2.309 198 Q HA 0.423 4.759 4.340 -0.006 0.000 0.273 198 Q C -3.279 172.772 176.000 0.086 0.000 1.040 198 Q CA -2.475 53.365 55.803 0.061 0.000 0.834 198 Q CB 1.426 30.193 28.738 0.048 0.000 1.345 198 Q HN -0.054 nan 8.270 nan 0.000 0.414 199 P HA 0.341 nan 4.420 nan 0.000 0.274 199 P C -0.382 177.023 177.300 0.176 0.000 1.246 199 P CA -0.541 62.657 63.100 0.163 0.000 0.795 199 P CB 0.934 32.761 31.700 0.211 0.000 1.006 200 L N -1.352 119.968 121.223 0.161 0.000 2.325 200 L HA 0.585 4.922 4.340 -0.006 0.000 0.278 200 L C -0.059 176.856 176.870 0.075 0.000 1.023 200 L CA -1.195 53.716 54.840 0.119 0.000 0.811 200 L CB 1.475 43.567 42.059 0.056 0.000 1.249 200 L HN 0.168 nan 8.230 nan 0.000 0.431 201 K N 2.115 122.517 120.400 0.004 0.000 2.412 201 K HA 0.037 4.353 4.320 -0.006 0.000 0.281 201 K C 0.413 176.901 176.600 -0.188 0.000 1.027 201 K CA 0.170 56.310 56.287 -0.244 0.000 0.989 201 K CB 1.103 33.480 32.500 -0.206 0.000 0.935 201 K HN 0.701 nan 8.250 nan 0.000 0.475 202 E N 1.821 121.870 120.200 -0.252 0.000 2.478 202 E HA -0.135 4.211 4.350 -0.006 0.000 0.198 202 E C -0.177 176.341 176.600 -0.136 0.000 1.046 202 E CA 0.669 56.969 56.400 -0.167 0.000 0.870 202 E CB 0.213 29.804 29.700 -0.181 0.000 0.818 202 E HN 0.421 nan 8.360 nan 0.000 0.527 203 Q N -2.206 117.504 119.800 -0.151 0.000 3.429 203 Q HA 0.146 4.482 4.340 -0.006 0.000 0.190 203 Q C -2.764 173.175 176.000 -0.103 0.000 0.807 203 Q CA -1.382 54.356 55.803 -0.109 0.000 0.854 203 Q CB 0.878 29.552 28.738 -0.107 0.000 1.481 203 Q HN -0.147 nan 8.270 nan 0.000 0.463 204 P HA -0.196 nan 4.420 nan 0.000 0.217 204 P C 1.017 178.298 177.300 -0.031 0.000 1.148 204 P CA 2.384 65.457 63.100 -0.046 0.000 0.834 204 P CB 0.172 31.857 31.700 -0.026 0.000 0.783 205 A N -1.526 121.275 122.820 -0.033 0.000 2.265 205 A HA 0.113 4.429 4.320 -0.006 0.000 0.213 205 A C 0.325 177.895 177.584 -0.023 0.000 1.255 205 A CA 0.659 52.683 52.037 -0.021 0.000 0.862 205 A CB -0.712 18.275 19.000 -0.021 0.000 0.852 205 A HN 0.054 nan 8.150 nan 0.000 0.484 206 L N -0.636 120.567 121.223 -0.033 0.000 2.401 206 L HA 0.377 4.713 4.340 -0.006 0.000 0.266 206 L C -0.072 176.793 176.870 -0.008 0.000 0.991 206 L CA -0.351 54.471 54.840 -0.030 0.000 0.818 206 L CB 1.505 43.529 42.059 -0.060 0.000 1.321 206 L HN 0.170 nan 8.230 nan 0.000 0.413 207 N N 0.380 119.091 118.700 0.018 0.000 2.373 207 N HA -0.042 4.694 4.740 -0.006 0.000 0.181 207 N C 0.179 175.741 175.510 0.087 0.000 1.082 207 N CA 0.429 53.523 53.050 0.073 0.000 0.885 207 N CB 0.755 39.289 38.487 0.077 0.000 0.977 207 N HN 0.549 nan 8.380 nan 0.000 0.462 208 D N 0.032 120.423 120.400 -0.015 0.000 2.463 208 D HA 0.063 4.699 4.640 -0.006 0.000 0.224 208 D C -0.167 176.018 176.300 -0.193 0.000 1.174 208 D CA -0.065 53.848 54.000 -0.144 0.000 0.829 208 D CB 0.156 40.875 40.800 -0.135 0.000 0.993 208 D HN -0.103 nan 8.370 nan 0.000 0.497 209 S N -0.145 115.482 115.700 -0.122 0.000 2.572 209 S HA 0.287 4.753 4.470 -0.006 0.000 0.279 209 S C 0.558 174.993 174.600 -0.274 0.000 1.341 209 S CA -0.345 57.721 58.200 -0.223 0.000 1.043 209 S CB 0.825 63.852 63.200 -0.290 0.000 0.887 209 S HN 0.123 nan 8.310 nan 0.000 0.516 210 R N 1.201 121.524 120.500 -0.295 0.000 2.553 210 R HA 0.495 4.831 4.340 -0.006 0.000 0.263 210 R C -1.177 174.784 176.300 -0.565 0.000 1.066 210 R CA -0.405 55.561 56.100 -0.224 0.000 1.135 210 R CB 0.691 30.901 30.300 -0.150 0.000 1.148 210 R HN 0.646 nan 8.270 nan 0.000 0.558 211 Y N -0.629 119.409 120.300 -0.436 0.000 2.509 211 Y HA 0.570 5.118 4.550 -0.003 0.000 0.341 211 Y C 0.577 175.956 175.900 -0.869 0.000 1.038 211 Y CA -0.510 57.191 58.100 -0.665 0.000 1.089 211 Y CB 2.132 40.125 38.460 -0.778 0.000 1.241 211 Y HN 0.668 nan 8.280 nan 0.000 0.468 212 S N 1.803 117.366 115.700 -0.229 0.000 2.566 212 S HA 0.862 5.328 4.470 -0.006 0.000 0.298 212 S C -1.591 173.118 174.600 0.183 0.000 1.083 212 S CA -0.696 57.497 58.200 -0.012 0.000 0.978 212 S CB 1.532 64.737 63.200 0.008 0.000 1.073 212 S HN 0.566 nan 8.310 nan 0.000 0.491 213 L N 1.467 122.872 121.223 0.303 0.000 2.466 213 L HA 0.845 5.181 4.340 -0.006 0.000 0.258 213 L C -0.418 176.570 176.870 0.197 0.000 0.973 213 L CA 0.003 55.007 54.840 0.274 0.000 0.826 213 L CB 2.289 44.567 42.059 0.365 0.000 1.372 213 L HN 0.905 nan 8.230 nan 0.000 0.409 214 S N 1.677 117.471 115.700 0.157 0.000 2.632 214 S HA 0.957 5.423 4.470 -0.006 0.000 0.289 214 S C -0.886 173.813 174.600 0.166 0.000 1.115 214 S CA -0.449 57.841 58.200 0.150 0.000 0.889 214 S CB 1.786 65.057 63.200 0.119 0.000 1.116 214 S HN 0.949 nan 8.310 nan 0.000 0.486 215 S N -0.099 115.735 115.700 0.224 0.000 2.550 215 S HA 0.779 5.245 4.470 -0.006 0.000 0.270 215 S C -1.878 172.981 174.600 0.432 0.000 1.145 215 S CA -0.842 57.551 58.200 0.321 0.000 0.852 215 S CB 1.241 64.668 63.200 0.378 0.000 1.119 215 S HN 0.845 nan 8.310 nan 0.000 0.465 216 R N 1.146 121.838 120.500 0.319 0.000 2.744 216 R HA 0.766 5.102 4.340 -0.006 0.000 0.279 216 R C -1.558 174.601 176.300 -0.235 0.000 0.977 216 R CA -0.713 55.452 56.100 0.108 0.000 0.906 216 R CB 1.526 31.832 30.300 0.009 0.000 1.197 216 R HN 0.447 nan 8.270 nan 0.000 0.463 217 L N 0.940 121.780 121.223 -0.638 0.000 2.372 217 L HA 0.557 4.893 4.340 -0.006 0.000 0.274 217 L C -1.062 175.498 176.870 -0.517 0.000 0.988 217 L CA -0.349 53.959 54.840 -0.886 0.000 0.833 217 L CB 1.490 42.466 42.059 -1.804 0.000 1.236 217 L HN 0.594 nan 8.230 nan 0.000 0.410 218 R N 4.350 124.651 120.500 -0.332 0.000 2.338 218 R HA 0.824 5.160 4.340 -0.006 0.000 0.317 218 R C -1.131 175.062 176.300 -0.179 0.000 0.968 218 R CA -0.521 55.445 56.100 -0.224 0.000 0.849 218 R CB 1.400 31.607 30.300 -0.155 0.000 1.128 218 R HN 0.645 nan 8.270 nan 0.000 0.448 219 V N 0.624 120.466 119.914 -0.120 0.000 3.074 219 V HA 0.625 4.741 4.120 -0.006 0.000 0.314 219 V C -0.059 176.059 176.094 0.040 0.000 1.117 219 V CA -1.045 61.223 62.300 -0.054 0.000 1.014 219 V CB 1.799 33.654 31.823 0.053 0.000 1.057 219 V HN 0.878 nan 8.190 nan 0.000 0.438 220 S N 1.342 117.087 115.700 0.075 0.000 2.573 220 S HA 0.490 4.957 4.470 -0.006 0.000 0.277 220 S C 1.383 176.114 174.600 0.218 0.000 1.346 220 S CA 0.120 58.391 58.200 0.118 0.000 1.034 220 S CB 1.040 64.309 63.200 0.115 0.000 0.879 220 S HN 1.957 nan 8.310 nan 0.000 0.528 221 A N 2.346 125.268 122.820 0.171 0.000 1.883 221 A HA -0.105 4.212 4.320 -0.006 0.000 0.217 221 A C 2.502 180.244 177.584 0.264 0.000 1.186 221 A CA 2.263 54.431 52.037 0.220 0.000 0.624 221 A CB -2.131 16.957 19.000 0.147 0.000 0.822 221 A HN 1.247 nan 8.150 nan 0.000 0.444 222 T N -3.419 111.257 114.554 0.202 0.000 2.803 222 T HA -0.181 4.165 4.350 -0.006 0.000 0.269 222 T C 1.657 176.477 174.700 0.199 0.000 1.052 222 T CA 1.558 63.758 62.100 0.167 0.000 1.136 222 T CB -0.509 68.435 68.868 0.127 0.000 0.864 222 T HN 0.361 nan 8.240 nan 0.000 0.467 223 F N 0.290 120.332 119.950 0.152 0.000 2.293 223 F HA 0.170 4.693 4.527 -0.007 0.000 0.297 223 F C 2.197 178.171 175.800 0.290 0.000 1.089 223 F CA 0.577 58.685 58.000 0.180 0.000 1.377 223 F CB -0.184 38.928 39.000 0.186 0.000 1.051 223 F HN 0.293 nan 8.300 nan 0.000 0.511 224 W N 1.194 122.703 121.300 0.348 0.000 2.584 224 W HA -0.074 4.583 4.660 -0.006 0.000 0.264 224 W C 1.118 177.736 176.519 0.164 0.000 1.264 224 W CA 0.812 58.330 57.345 0.289 0.000 1.306 224 W CB -0.277 29.273 29.460 0.150 0.000 1.110 224 W HN 0.131 nan 8.180 nan 0.000 0.606 225 Q N 0.518 120.318 119.800 -0.001 0.000 2.444 225 Q HA -0.078 4.259 4.340 -0.006 0.000 0.206 225 Q C 0.206 176.109 176.000 -0.161 0.000 0.948 225 Q CA 0.173 55.903 55.803 -0.122 0.000 0.946 225 Q CB -0.162 28.607 28.738 0.052 0.000 1.027 225 Q HN -0.017 nan 8.270 nan 0.000 0.513 226 N N 1.706 120.294 118.700 -0.186 0.000 2.437 226 N HA 0.057 4.793 4.740 -0.006 0.000 0.243 226 N C -1.918 173.467 175.510 -0.208 0.000 1.041 226 N CA -2.146 50.791 53.050 -0.189 0.000 0.940 226 N CB 1.053 39.402 38.487 -0.230 0.000 1.133 226 N HN -0.108 nan 8.380 nan 0.000 0.506 227 P HA -0.152 nan 4.420 nan 0.000 0.231 227 P C 0.754 178.077 177.300 0.039 0.000 1.158 227 P CA 0.767 63.820 63.100 -0.077 0.000 0.763 227 P CB 0.282 31.930 31.700 -0.086 0.000 0.805 228 R N -0.349 120.138 120.500 -0.021 0.000 2.299 228 R HA 0.063 4.399 4.340 -0.006 0.000 0.197 228 R C 0.198 176.491 176.300 -0.012 0.000 0.971 228 R CA 0.013 56.138 56.100 0.041 0.000 1.030 228 R CB -0.152 30.132 30.300 -0.026 0.000 0.932 228 R HN 0.035 nan 8.270 nan 0.000 0.477 229 N N 1.123 119.711 118.700 -0.187 0.000 2.444 229 N HA 0.005 4.741 4.740 -0.006 0.000 0.271 229 N C -1.450 173.755 175.510 -0.508 0.000 1.069 229 N CA -0.006 52.775 53.050 -0.448 0.000 0.965 229 N CB 1.137 39.124 38.487 -0.833 0.000 1.092 229 N HN 0.315 nan 8.380 nan 0.000 0.476 230 H N 2.461 121.029 119.070 -0.836 0.000 2.511 230 H HA 0.330 4.882 4.556 -0.007 0.000 0.328 230 H C -0.903 173.975 175.328 -0.749 0.000 1.044 230 H CA -0.683 54.702 56.048 -1.105 0.000 1.212 230 H CB 0.540 29.497 29.762 -1.343 0.000 1.428 230 H HN 0.311 nan 8.280 nan 0.000 0.483 231 F N 3.580 123.550 119.950 0.033 0.000 2.450 231 F HA 0.455 4.979 4.527 -0.005 0.000 0.332 231 F C 0.222 176.105 175.800 0.139 0.000 1.093 231 F CA -0.813 57.287 58.000 0.167 0.000 1.003 231 F CB 1.708 40.915 39.000 0.345 0.000 1.151 231 F HN 0.438 nan 8.300 nan 0.000 0.474 232 R N 1.540 122.256 120.500 0.361 0.000 2.604 232 R HA 0.650 4.986 4.340 -0.006 0.000 0.281 232 R C -1.984 174.425 176.300 0.181 0.000 1.020 232 R CA -0.505 55.714 56.100 0.197 0.000 0.899 232 R CB 1.674 31.970 30.300 -0.006 0.000 1.205 232 R HN 0.885 nan 8.270 nan 0.000 0.450 233 c N 4.073 122.623 118.600 -0.084 0.000 2.264 233 c HA 0.496 5.062 4.570 -0.006 0.000 0.324 233 c C -0.610 173.342 174.090 -0.230 0.000 1.267 233 c CA -0.207 55.843 56.329 -0.464 0.000 1.618 233 c CB 0.697 42.788 42.510 -0.699 0.000 2.278 233 c HN 0.915 nan 8.230 nan 0.000 0.499 234 Q N 4.059 123.770 119.800 -0.148 0.000 2.333 234 Q HA 0.735 5.071 4.340 -0.006 0.000 0.267 234 Q C -1.562 174.392 176.000 -0.077 0.000 1.012 234 Q CA -0.464 55.291 55.803 -0.079 0.000 0.824 234 Q CB 1.855 30.588 28.738 -0.007 0.000 1.290 234 Q HN 0.682 nan 8.270 nan 0.000 0.449 235 V N 4.024 123.887 119.914 -0.084 0.000 2.419 235 V HA 0.193 4.309 4.120 -0.006 0.000 0.287 235 V C -0.764 175.294 176.094 -0.061 0.000 1.017 235 V CA -0.740 61.512 62.300 -0.079 0.000 0.844 235 V CB 1.583 33.340 31.823 -0.111 0.000 1.011 235 V HN 0.756 nan 8.190 nan 0.000 0.429 236 Q N 4.203 123.976 119.800 -0.045 0.000 2.288 236 Q HA 0.459 4.796 4.340 -0.006 0.000 0.258 236 Q C -1.244 174.699 176.000 -0.096 0.000 0.957 236 Q CA 0.130 55.872 55.803 -0.103 0.000 0.919 236 Q CB 1.053 29.727 28.738 -0.106 0.000 1.185 236 Q HN 0.589 nan 8.270 nan 0.000 0.408 237 F N 4.477 124.238 119.950 -0.315 0.000 2.508 237 F HA 0.538 5.063 4.527 -0.004 0.000 0.325 237 F C -1.752 173.827 175.800 -0.368 0.000 1.090 237 F CA -0.985 56.878 58.000 -0.229 0.000 0.945 237 F CB 1.103 40.019 39.000 -0.140 0.000 1.156 237 F HN 0.541 nan 8.300 nan 0.000 0.463 238 Y N 4.463 124.134 120.300 -1.048 0.000 2.356 238 Y HA 0.637 5.183 4.550 -0.007 0.000 0.334 238 Y C 0.513 175.702 175.900 -1.186 0.000 0.958 238 Y CA -0.365 57.248 58.100 -0.812 0.000 1.196 238 Y CB 1.391 39.615 38.460 -0.393 0.000 1.137 238 Y HN 0.809 nan 8.280 nan 0.000 0.485 239 G N 2.188 110.568 108.800 -0.700 0.000 3.259 239 G HA2 0.581 4.538 3.960 -0.006 0.000 0.178 239 G HA3 0.581 4.538 3.960 -0.006 0.000 0.178 239 G C -0.591 174.249 174.900 -0.100 0.000 1.129 239 G CA -1.023 43.886 45.100 -0.318 0.000 0.816 239 G HN 0.439 nan 8.290 nan 0.000 0.634 240 L N 0.478 121.676 121.223 -0.042 0.000 2.490 240 L HA 0.554 4.891 4.340 -0.006 0.000 0.245 240 L C 0.935 177.779 176.870 -0.042 0.000 1.185 240 L CA -0.606 54.215 54.840 -0.032 0.000 0.813 240 L CB 0.820 42.853 42.059 -0.044 0.000 1.233 240 L HN 0.630 nan 8.230 nan 0.000 0.489 241 S N -1.929 113.758 115.700 -0.023 0.000 2.798 241 S HA 0.185 4.652 4.470 -0.006 0.000 0.312 241 S C 0.666 175.256 174.600 -0.016 0.000 1.122 241 S CA -0.519 57.669 58.200 -0.021 0.000 0.949 241 S CB 1.602 64.799 63.200 -0.007 0.000 1.235 241 S HN 0.755 nan 8.310 nan 0.000 0.552 242 E N 1.682 121.876 120.200 -0.011 0.000 2.058 242 E HA -0.296 4.050 4.350 -0.006 0.000 0.194 242 E C 1.446 178.055 176.600 0.015 0.000 0.997 242 E CA 1.993 58.392 56.400 -0.003 0.000 0.801 242 E CB -0.617 29.082 29.700 -0.001 0.000 0.746 242 E HN 0.771 nan 8.360 nan 0.000 0.450 243 N N 1.219 119.931 118.700 0.021 0.000 2.381 243 N HA -0.108 4.628 4.740 -0.006 0.000 0.182 243 N C -0.111 175.428 175.510 0.048 0.000 1.025 243 N CA 0.640 53.709 53.050 0.032 0.000 0.888 243 N CB -0.460 38.044 38.487 0.028 0.000 0.965 243 N HN 0.099 nan 8.380 nan 0.000 0.438 244 D N 1.842 122.274 120.400 0.052 0.000 2.423 244 D HA 0.045 4.682 4.640 -0.006 0.000 0.238 244 D C 0.158 176.532 176.300 0.124 0.000 1.142 244 D CA 0.399 54.448 54.000 0.082 0.000 0.884 244 D CB 0.844 41.693 40.800 0.081 0.000 1.199 244 D HN 0.100 nan 8.370 nan 0.000 0.438 245 E N 0.933 121.216 120.200 0.139 0.000 2.316 245 E HA 0.140 4.486 4.350 -0.006 0.000 0.275 245 E C -0.538 176.236 176.600 0.290 0.000 1.029 245 E CA -0.012 56.483 56.400 0.159 0.000 0.871 245 E CB 1.032 30.790 29.700 0.096 0.000 1.022 245 E HN 0.442 nan 8.360 nan 0.000 0.418 246 W N 3.126 124.430 121.300 0.007 0.000 2.802 246 W HA 0.150 4.805 4.660 -0.008 0.000 0.331 246 W C -0.667 175.854 176.519 0.002 0.000 1.021 246 W CA -0.362 56.985 57.345 0.003 0.000 1.259 246 W CB 1.703 31.164 29.460 0.002 0.000 1.323 246 W HN 0.347 nan 8.180 nan 0.000 0.432 247 T N 4.736 119.015 114.554 -0.458 0.000 3.374 247 T HA 0.209 4.556 4.350 -0.006 0.000 0.267 247 T C -0.294 174.084 174.700 -0.537 0.000 0.996 247 T CA 0.104 61.993 62.100 -0.351 0.000 0.977 247 T CB -0.131 68.618 68.868 -0.199 0.000 1.149 247 T HN 0.413 nan 8.240 nan 0.000 0.517 248 Q N 0.596 119.832 119.800 -0.939 0.000 2.297 248 Q HA 0.335 4.671 4.340 -0.006 0.000 0.268 248 Q C -0.510 175.369 176.000 -0.202 0.000 1.045 248 Q CA -0.636 54.759 55.803 -0.681 0.000 0.861 248 Q CB 1.497 29.583 28.738 -1.085 0.000 1.344 248 Q HN 0.288 nan 8.270 nan 0.000 0.452 249 D N 1.999 122.362 120.400 -0.061 0.000 2.845 249 D HA 0.097 4.733 4.640 -0.006 0.000 0.235 249 D C -0.216 176.169 176.300 0.142 0.000 1.158 249 D CA 0.153 54.180 54.000 0.045 0.000 0.990 249 D CB 0.141 40.956 40.800 0.024 0.000 1.094 249 D HN 0.399 nan 8.370 nan 0.000 0.486 250 R N -1.788 118.866 120.500 0.256 0.000 2.828 250 R HA 0.481 4.817 4.340 -0.006 0.000 0.280 250 R C -1.387 175.129 176.300 0.360 0.000 1.020 250 R CA -0.976 55.294 56.100 0.283 0.000 0.855 250 R CB 0.195 30.676 30.300 0.302 0.000 1.278 250 R HN -0.093 nan 8.270 nan 0.000 0.495 251 A N 1.590 124.512 122.820 0.170 0.000 2.520 251 A HA 0.144 4.460 4.320 -0.006 0.000 0.235 251 A C -0.099 177.348 177.584 -0.228 0.000 1.065 251 A CA 0.064 52.121 52.037 0.034 0.000 0.764 251 A CB 0.218 19.213 19.000 -0.007 0.000 1.002 251 A HN 0.647 nan 8.150 nan 0.000 0.502 252 K N 3.019 123.154 120.400 -0.442 0.000 2.412 252 K HA 0.145 4.461 4.320 -0.006 0.000 0.284 252 K C -2.026 174.197 176.600 -0.628 0.000 1.046 252 K CA -1.373 54.315 56.287 -0.998 0.000 0.999 252 K CB 0.464 32.626 32.500 -0.563 0.000 0.941 252 K HN 0.434 nan 8.250 nan 0.000 0.474 253 P HA -0.018 nan 4.420 nan 0.000 0.232 253 P C 0.036 177.307 177.300 -0.048 0.000 1.738 253 P CA -0.213 62.707 63.100 -0.301 0.000 0.948 253 P CB -0.439 31.071 31.700 -0.317 0.000 1.943 254 V N -1.308 118.557 119.914 -0.083 0.000 2.963 254 V HA 0.208 4.325 4.120 -0.006 0.000 0.306 254 V C 0.664 176.801 176.094 0.071 0.000 1.077 254 V CA -0.226 62.057 62.300 -0.027 0.000 1.124 254 V CB -0.464 31.322 31.823 -0.063 0.000 0.987 254 V HN 0.123 nan 8.190 nan 0.000 0.487 255 T N 5.505 120.034 114.554 -0.042 0.000 2.905 255 T HA 0.338 4.684 4.350 -0.006 0.000 0.299 255 T C 0.091 174.752 174.700 -0.065 0.000 1.024 255 T CA 0.752 62.763 62.100 -0.148 0.000 1.151 255 T CB -0.295 68.455 68.868 -0.198 0.000 0.987 255 T HN 1.101 nan 8.240 nan 0.000 0.535 256 Q N 1.962 121.743 119.800 -0.033 0.000 2.869 256 Q HA 0.619 4.955 4.340 -0.006 0.000 0.322 256 Q C -1.750 174.221 176.000 -0.048 0.000 0.832 256 Q CA -1.071 54.715 55.803 -0.029 0.000 0.791 256 Q CB 1.172 29.924 28.738 0.022 0.000 1.412 256 Q HN 0.503 nan 8.270 nan 0.000 0.483 257 I N 1.247 121.781 120.570 -0.060 0.000 2.465 257 I HA 0.549 4.715 4.170 -0.006 0.000 0.291 257 I C -1.066 175.012 176.117 -0.066 0.000 1.014 257 I CA -1.243 60.011 61.300 -0.076 0.000 1.093 257 I CB 2.256 40.191 38.000 -0.108 0.000 1.267 257 I HN 0.372 nan 8.210 nan 0.000 0.431 258 V N 5.012 124.887 119.914 -0.066 0.000 2.487 258 V HA 0.560 4.677 4.120 -0.006 0.000 0.298 258 V C -0.059 175.989 176.094 -0.077 0.000 1.028 258 V CA -0.368 61.893 62.300 -0.064 0.000 0.860 258 V CB 1.690 33.477 31.823 -0.060 0.000 0.991 258 V HN 0.909 nan 8.190 nan 0.000 0.427 259 S N 3.242 118.898 115.700 -0.073 0.000 2.740 259 S HA 1.019 5.486 4.470 -0.006 0.000 0.300 259 S C -0.552 174.016 174.600 -0.052 0.000 1.147 259 S CA -0.403 57.748 58.200 -0.081 0.000 0.871 259 S CB 2.475 65.614 63.200 -0.102 0.000 1.173 259 S HN 1.582 nan 8.310 nan 0.000 0.510 260 A N 0.186 122.980 122.820 -0.044 0.000 2.574 260 A HA 0.770 5.086 4.320 -0.006 0.000 0.297 260 A C -0.987 176.632 177.584 0.057 0.000 1.062 260 A CA -0.809 51.225 52.037 -0.006 0.000 0.686 260 A CB 1.276 20.248 19.000 -0.046 0.000 1.285 260 A HN 0.830 nan 8.150 nan 0.000 0.403 261 E N -0.131 120.145 120.200 0.127 0.000 2.334 261 E HA 0.839 5.186 4.350 -0.006 0.000 0.256 261 E C -0.414 176.354 176.600 0.280 0.000 0.958 261 E CA -0.974 55.566 56.400 0.233 0.000 0.821 261 E CB 2.305 32.199 29.700 0.323 0.000 1.269 261 E HN 1.270 nan 8.360 nan 0.000 0.413 262 A N 0.394 123.430 122.820 0.361 0.000 2.599 262 A HA 0.528 4.844 4.320 -0.006 0.000 0.294 262 A C -2.338 175.501 177.584 0.425 0.000 1.055 262 A CA -0.795 51.512 52.037 0.450 0.000 0.683 262 A CB 0.694 19.992 19.000 0.497 0.000 1.278 262 A HN 0.515 nan 8.150 nan 0.000 0.412 263 W N 0.401 121.856 121.300 0.259 0.000 2.844 263 W HA 0.583 5.239 4.660 -0.007 0.000 0.340 263 W C 0.725 177.130 176.519 -0.189 0.000 1.093 263 W CA -0.012 57.390 57.345 0.095 0.000 1.212 263 W CB 2.008 31.417 29.460 -0.085 0.000 1.422 263 W HN 1.211 nan 8.180 nan 0.000 0.515 264 G N 2.870 111.624 108.800 -0.077 0.000 2.254 264 G HA2 0.211 4.167 3.960 -0.006 0.000 0.253 264 G HA3 0.211 4.167 3.960 -0.006 0.000 0.253 264 G C -0.055 174.455 174.900 -0.651 0.000 1.246 264 G CA -0.535 44.109 45.100 -0.759 0.000 0.946 264 G HN 0.396 nan 8.290 nan 0.000 0.474 265 R N 2.498 122.445 120.500 -0.921 0.000 2.357 265 R HA 0.437 4.774 4.340 -0.006 0.000 0.296 265 R C 1.177 177.334 176.300 -0.237 0.000 1.052 265 R CA -0.076 55.831 56.100 -0.322 0.000 0.988 265 R CB 1.190 31.472 30.300 -0.030 0.000 1.025 265 R HN 0.637 nan 8.270 nan 0.000 0.469 266 A N 3.140 125.888 122.820 -0.120 0.000 3.302 266 A HA -0.189 4.127 4.320 -0.006 0.000 0.260 266 A C 0.431 178.005 177.584 -0.017 0.000 0.660 266 A CA 1.080 53.075 52.037 -0.070 0.000 1.408 266 A CB -0.689 18.283 19.000 -0.046 0.000 0.914 266 A HN 0.928 nan 8.150 nan 0.000 0.507 267 D N 0.000 120.404 120.400 0.007 0.000 6.856 267 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 267 D CA 0.000 54.021 54.000 0.035 0.000 0.868 267 D CB 0.000 40.818 40.800 0.029 0.000 0.688 267 D HN 0.000 nan 8.370 nan 0.000 0.683