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 2x1o_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQLQESGGGL VQAGGSLRLS cAAAGRNLRM YRMGWFRQAP GKEREFVGTM DATA SEQUENCE VWSSDTIYYA DSVKGRFIIS RDNAKNTVYL QMNSLKPEDT AVYYcAAGAG DATA SEQUENCE WAGTMTDYNY WGQGTQVTVS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.772 176.094 -0.537 0.000 1.182 2 V CA 0.000 61.739 62.300 -0.935 0.000 1.235 2 V CB 0.000 31.192 31.823 -1.052 0.000 1.184 3 Q N 3.732 123.357 119.800 -0.292 0.000 2.337 3 Q HA 0.877 5.222 4.340 0.008 0.000 0.266 3 Q C -1.440 174.502 176.000 -0.096 0.000 1.023 3 Q CA -0.634 55.088 55.803 -0.134 0.000 0.829 3 Q CB 2.944 31.624 28.738 -0.097 0.000 1.306 3 Q HN 0.609 nan 8.270 nan 0.000 0.449 4 L N 1.477 122.678 121.223 -0.037 0.000 2.409 4 L HA 0.580 4.925 4.340 0.008 0.000 0.262 4 L C -0.911 175.963 176.870 0.008 0.000 0.992 4 L CA -0.709 54.112 54.840 -0.031 0.000 0.817 4 L CB 2.472 44.505 42.059 -0.044 0.000 1.350 4 L HN 0.534 nan 8.230 nan 0.000 0.411 5 Q N 1.691 121.493 119.800 0.002 0.000 2.263 5 Q HA 0.388 4.733 4.340 0.008 0.000 0.262 5 Q C -1.622 174.403 176.000 0.042 0.000 0.984 5 Q CA -0.661 55.162 55.803 0.033 0.000 0.813 5 Q CB 2.508 31.265 28.738 0.033 0.000 1.299 5 Q HN 0.586 nan 8.270 nan 0.000 0.428 6 E N 1.021 121.266 120.200 0.075 0.000 2.283 6 E HA 0.595 4.951 4.350 0.008 0.000 0.271 6 E C -0.900 175.773 176.600 0.121 0.000 1.031 6 E CA -0.217 56.264 56.400 0.136 0.000 0.868 6 E CB 1.704 31.526 29.700 0.203 0.000 1.094 6 E HN 0.592 nan 8.360 nan 0.000 0.401 7 S N -0.511 115.272 115.700 0.139 0.000 2.596 7 S HA 0.740 5.215 4.470 0.008 0.000 0.270 7 S C 0.498 175.143 174.600 0.075 0.000 1.155 7 S CA -0.442 57.813 58.200 0.090 0.000 0.827 7 S CB 1.599 64.843 63.200 0.073 0.000 1.130 7 S HN 0.986 nan 8.310 nan 0.000 0.467 8 G N -0.371 108.449 108.800 0.033 0.000 2.211 8 G HA2 0.079 4.044 3.960 0.008 0.000 0.201 8 G HA3 0.079 4.044 3.960 0.008 0.000 0.201 8 G C 0.634 175.507 174.900 -0.045 0.000 0.997 8 G CA 0.022 45.118 45.100 -0.006 0.000 0.652 8 G HN 1.549 nan 8.290 nan 0.000 0.500 9 G N -0.110 108.673 108.800 -0.028 0.000 2.614 9 G HA2 0.696 4.661 3.960 0.008 0.000 0.239 9 G HA3 0.696 4.661 3.960 0.008 0.000 0.239 9 G C 0.610 175.490 174.900 -0.033 0.000 1.240 9 G CA 0.966 46.041 45.100 -0.042 0.000 0.842 9 G HN 1.635 nan 8.290 nan 0.000 0.584 10 G N -0.829 107.949 108.800 -0.038 0.000 2.335 10 G HA2 0.478 4.443 3.960 0.008 0.000 0.291 10 G HA3 0.478 4.443 3.960 0.008 0.000 0.291 10 G C -1.831 173.054 174.900 -0.025 0.000 1.261 10 G CA -0.662 44.423 45.100 -0.026 0.000 0.871 10 G HN 1.111 nan 8.290 nan 0.000 0.491 11 L N 1.110 122.321 121.223 -0.020 0.000 2.282 11 L HA 0.803 5.148 4.340 0.008 0.000 0.288 11 L C 0.153 177.008 176.870 -0.026 0.000 1.033 11 L CA -0.791 54.040 54.840 -0.015 0.000 0.807 11 L CB 1.252 43.307 42.059 -0.007 0.000 1.209 11 L HN 1.138 nan 8.230 nan 0.000 0.423 12 V N 1.872 121.770 119.914 -0.027 0.000 3.007 12 V HA 0.607 4.732 4.120 0.008 0.000 0.311 12 V C -0.493 175.588 176.094 -0.021 0.000 1.120 12 V CA -0.920 61.360 62.300 -0.034 0.000 0.980 12 V CB 1.649 33.437 31.823 -0.059 0.000 1.033 12 V HN 0.803 nan 8.190 nan 0.000 0.429 13 Q N 1.675 121.462 119.800 -0.021 0.000 2.306 13 Q HA 0.668 5.013 4.340 0.008 0.000 0.241 13 Q C 0.443 176.437 176.000 -0.010 0.000 0.948 13 Q CA -0.213 55.583 55.803 -0.013 0.000 0.886 13 Q CB 1.782 30.512 28.738 -0.013 0.000 1.227 13 Q HN 1.196 nan 8.270 nan 0.000 0.457 14 A N 0.888 123.707 122.820 -0.002 0.000 2.565 14 A HA 0.332 4.657 4.320 0.008 0.000 0.237 14 A C 1.172 178.754 177.584 -0.004 0.000 1.053 14 A CA 0.953 52.991 52.037 0.002 0.000 0.755 14 A CB -0.621 18.383 19.000 0.006 0.000 0.980 14 A HN 1.011 nan 8.150 nan 0.000 0.506 15 G N 1.359 110.158 108.800 -0.002 0.000 2.225 15 G HA2 -0.032 3.933 3.960 0.008 0.000 0.254 15 G HA3 -0.032 3.933 3.960 0.008 0.000 0.254 15 G C 1.042 175.932 174.900 -0.017 0.000 0.988 15 G CA 0.645 45.741 45.100 -0.008 0.000 0.625 15 G HN 1.942 nan 8.290 nan 0.000 0.527 16 G N -0.180 108.606 108.800 -0.024 0.000 2.516 16 G HA2 0.705 4.670 3.960 0.008 0.000 0.276 16 G HA3 0.705 4.670 3.960 0.008 0.000 0.276 16 G C 0.328 175.193 174.900 -0.059 0.000 1.390 16 G CA 0.980 46.055 45.100 -0.040 0.000 1.050 16 G HN 1.776 nan 8.290 nan 0.000 0.519 17 S N -1.939 113.711 115.700 -0.083 0.000 2.595 17 S HA 0.748 5.223 4.470 0.008 0.000 0.281 17 S C -1.341 173.167 174.600 -0.152 0.000 1.117 17 S CA -0.745 57.382 58.200 -0.123 0.000 0.873 17 S CB 2.120 65.254 63.200 -0.110 0.000 1.108 17 S HN 1.099 nan 8.310 nan 0.000 0.477 18 L N 0.758 121.850 121.223 -0.219 0.000 2.545 18 L HA 0.624 4.969 4.340 0.008 0.000 0.258 18 L C -1.061 175.637 176.870 -0.287 0.000 0.942 18 L CA -0.386 54.317 54.840 -0.229 0.000 0.855 18 L CB 2.235 44.146 42.059 -0.246 0.000 1.374 18 L HN 0.984 nan 8.230 nan 0.000 0.411 19 R N 4.627 124.994 120.500 -0.223 0.000 2.343 19 R HA 0.721 5.066 4.340 0.008 0.000 0.320 19 R C -1.570 174.629 176.300 -0.168 0.000 0.956 19 R CA -0.606 55.366 56.100 -0.213 0.000 0.836 19 R CB 0.867 31.073 30.300 -0.157 0.000 1.151 19 R HN 0.746 nan 8.270 nan 0.000 0.450 20 L N 2.867 123.945 121.223 -0.242 0.000 2.360 20 L HA 0.474 4.819 4.340 0.008 0.000 0.271 20 L C 0.174 177.101 176.870 0.095 0.000 1.057 20 L CA -0.759 53.991 54.840 -0.150 0.000 0.803 20 L CB 1.837 43.650 42.059 -0.409 0.000 1.207 20 L HN 0.726 nan 8.230 nan 0.000 0.445 21 S N 0.249 116.086 115.700 0.228 0.000 2.566 21 S HA 0.580 5.055 4.470 0.008 0.000 0.298 21 S C -0.858 173.913 174.600 0.284 0.000 1.083 21 S CA -0.817 57.527 58.200 0.240 0.000 0.978 21 S CB 1.942 65.250 63.200 0.180 0.000 1.073 21 S HN 0.724 nan 8.310 nan 0.000 0.491 22 c N 2.816 121.500 118.600 0.140 0.000 2.407 22 c HA 0.809 5.384 4.570 0.008 0.000 0.328 22 c C 0.304 174.365 174.090 -0.049 0.000 1.137 22 c CA -0.140 56.191 56.329 0.004 0.000 1.390 22 c CB -0.667 41.697 42.510 -0.244 0.000 1.989 22 c HN 1.188 nan 8.230 nan 0.000 0.432 23 A N 4.550 127.356 122.820 -0.023 0.000 2.331 23 A HA 0.860 5.185 4.320 0.008 0.000 0.283 23 A C 0.129 177.700 177.584 -0.022 0.000 1.142 23 A CA 0.193 52.220 52.037 -0.017 0.000 0.812 23 A CB 0.678 19.675 19.000 -0.005 0.000 1.074 23 A HN 1.944 nan 8.150 nan 0.000 0.497 24 A N 1.081 123.893 122.820 -0.014 0.000 2.414 24 A HA 0.863 5.188 4.320 0.008 0.000 0.306 24 A C -0.285 177.244 177.584 -0.092 0.000 1.054 24 A CA 0.077 52.090 52.037 -0.042 0.000 0.724 24 A CB 1.452 20.471 19.000 0.032 0.000 1.267 24 A HN 2.346 nan 8.150 nan 0.000 0.418 25 A N 0.560 123.300 122.820 -0.134 0.000 2.475 25 A HA 1.014 5.339 4.320 0.008 0.000 0.301 25 A C -0.085 177.364 177.584 -0.225 0.000 1.059 25 A CA -0.132 51.809 52.037 -0.160 0.000 0.710 25 A CB 1.740 20.668 19.000 -0.121 0.000 1.288 25 A HN 2.632 nan 8.150 nan 0.000 0.408 26 G N 0.148 108.812 108.800 -0.226 0.000 2.361 26 G HA2 0.455 4.420 3.960 0.008 0.000 0.299 26 G HA3 0.455 4.420 3.960 0.008 0.000 0.299 26 G C -0.996 173.790 174.900 -0.189 0.000 1.544 26 G CA -0.906 44.038 45.100 -0.261 0.000 0.860 26 G HN 0.935 nan 8.290 nan 0.000 0.610 27 R N 0.982 121.394 120.500 -0.147 0.000 2.484 27 R HA 0.238 4.583 4.340 0.008 0.000 0.293 27 R C 0.428 176.718 176.300 -0.017 0.000 1.023 27 R CA 0.563 56.617 56.100 -0.076 0.000 1.037 27 R CB -0.077 30.195 30.300 -0.046 0.000 0.951 27 R HN 0.603 nan 8.270 nan 0.000 0.418 28 N N 2.917 121.602 118.700 -0.025 0.000 2.754 28 N HA -0.235 4.510 4.740 0.008 0.000 0.248 28 N C 0.667 176.229 175.510 0.086 0.000 1.093 28 N CA 0.926 53.981 53.050 0.009 0.000 0.699 28 N CB -1.120 37.381 38.487 0.024 0.000 1.016 28 N HN 0.596 nan 8.380 nan 0.000 0.552 29 L N 0.629 121.823 121.223 -0.049 0.000 2.051 29 L HA -0.136 4.209 4.340 0.008 0.000 0.214 29 L C 2.112 178.930 176.870 -0.087 0.000 1.076 29 L CA 2.023 56.803 54.840 -0.100 0.000 0.758 29 L CB -0.159 41.701 42.059 -0.331 0.000 0.890 29 L HN 0.257 nan 8.230 nan 0.000 0.433 30 R N -1.199 119.149 120.500 -0.253 0.000 2.339 30 R HA 0.032 4.377 4.340 0.008 0.000 0.199 30 R C 1.678 178.019 176.300 0.068 0.000 1.018 30 R CA 0.804 56.769 56.100 -0.225 0.000 1.036 30 R CB -0.241 29.906 30.300 -0.255 0.000 0.899 30 R HN 0.475 nan 8.270 nan 0.000 0.473 31 M N -0.767 118.849 119.600 0.027 0.000 2.495 31 M HA 0.080 4.565 4.480 0.008 0.000 0.237 31 M C -0.397 175.774 176.300 -0.214 0.000 1.131 31 M CA 0.468 55.709 55.300 -0.098 0.000 1.032 31 M CB 0.379 32.848 32.600 -0.219 0.000 1.513 31 M HN -0.052 nan 8.290 nan 0.000 0.488 32 Y N 0.678 120.991 120.300 0.021 0.000 2.334 32 Y HA 0.383 4.937 4.550 0.007 0.000 0.328 32 Y C 0.576 176.533 175.900 0.095 0.000 1.130 32 Y CA -0.845 57.255 58.100 -0.001 0.000 1.163 32 Y CB 0.706 39.182 38.460 0.027 0.000 1.207 32 Y HN 0.051 nan 8.280 nan 0.000 0.471 33 R N 3.681 124.247 120.500 0.110 0.000 2.390 33 R HA 0.357 4.702 4.340 0.008 0.000 0.291 33 R C -1.069 175.357 176.300 0.211 0.000 1.070 33 R CA -0.538 55.627 56.100 0.108 0.000 1.014 33 R CB 0.427 30.752 30.300 0.041 0.000 1.007 33 R HN 0.586 nan 8.270 nan 0.000 0.466 34 M N 2.898 122.576 119.600 0.129 0.000 2.336 34 M HA 0.411 4.896 4.480 0.008 0.000 0.342 34 M C 0.172 176.533 176.300 0.101 0.000 1.128 34 M CA -0.700 54.648 55.300 0.081 0.000 1.016 34 M CB 1.535 34.039 32.600 -0.161 0.000 1.665 34 M HN 0.798 nan 8.290 nan 0.000 0.445 35 G N 1.489 110.295 108.800 0.009 0.000 2.571 35 G HA2 0.675 4.640 3.960 0.008 0.000 0.304 35 G HA3 0.675 4.640 3.960 0.008 0.000 0.304 35 G C -2.316 172.370 174.900 -0.357 0.000 1.314 35 G CA -0.506 44.477 45.100 -0.194 0.000 0.975 35 G HN 0.701 nan 8.290 nan 0.000 0.485 36 W N 0.440 121.530 121.300 -0.351 0.000 2.520 36 W HA 0.724 5.388 4.660 0.007 0.000 0.323 36 W C -0.671 175.586 176.519 -0.437 0.000 1.062 36 W CA -0.440 56.799 57.345 -0.177 0.000 1.215 36 W CB 1.845 31.253 29.460 -0.087 0.000 1.340 36 W HN 0.312 nan 8.180 nan 0.000 0.516 37 F N 1.679 121.809 119.950 0.299 0.000 2.640 37 F HA 0.673 5.205 4.527 0.009 0.000 0.324 37 F C 0.043 176.002 175.800 0.264 0.000 1.077 37 F CA -1.434 56.724 58.000 0.263 0.000 0.965 37 F CB 2.017 41.251 39.000 0.390 0.000 1.351 37 F HN 0.223 nan 8.300 nan 0.000 0.487 38 R N 0.976 121.660 120.500 0.307 0.000 2.680 38 R HA 0.575 4.920 4.340 0.008 0.000 0.269 38 R C -2.026 174.329 176.300 0.092 0.000 1.026 38 R CA -1.046 55.040 56.100 -0.024 0.000 0.889 38 R CB 2.289 32.195 30.300 -0.658 0.000 1.241 38 R HN 0.715 nan 8.270 nan 0.000 0.463 39 Q N 2.147 121.995 119.800 0.080 0.000 2.303 39 Q HA 0.526 4.871 4.340 0.008 0.000 0.267 39 Q C -1.281 174.743 176.000 0.041 0.000 1.011 39 Q CA -0.578 55.283 55.803 0.098 0.000 0.740 39 Q CB 2.182 31.023 28.738 0.173 0.000 1.250 39 Q HN 0.823 nan 8.270 nan 0.000 0.458 40 A N 4.857 127.693 122.820 0.025 0.000 2.386 40 A HA 0.523 4.848 4.320 0.008 0.000 0.248 40 A C -2.328 175.280 177.584 0.039 0.000 1.082 40 A CA -1.198 50.857 52.037 0.030 0.000 0.789 40 A CB -0.070 18.949 19.000 0.031 0.000 1.025 40 A HN 0.589 nan 8.150 nan 0.000 0.490 41 P HA 0.235 nan 4.420 nan 0.000 0.263 41 P C 0.976 178.294 177.300 0.029 0.000 1.195 41 P CA 1.910 65.032 63.100 0.036 0.000 0.762 41 P CB 0.530 32.251 31.700 0.034 0.000 0.799 42 G N 2.126 110.942 108.800 0.026 0.000 2.179 42 G HA2 -0.260 3.705 3.960 0.008 0.000 0.260 42 G HA3 -0.260 3.705 3.960 0.008 0.000 0.260 42 G C 0.125 175.036 174.900 0.019 0.000 0.977 42 G CA 0.039 45.151 45.100 0.019 0.000 0.641 42 G HN 0.533 nan 8.290 nan 0.000 0.533 43 K N 0.301 120.716 120.400 0.024 0.000 2.258 43 K HA 0.540 4.865 4.320 0.008 0.000 0.236 43 K C 0.079 176.695 176.600 0.026 0.000 1.008 43 K CA -0.868 55.434 56.287 0.026 0.000 0.869 43 K CB 1.495 34.014 32.500 0.031 0.000 1.171 43 K HN 0.284 nan 8.250 nan 0.000 0.447 44 E N 1.517 121.734 120.200 0.029 0.000 2.398 44 E HA 0.012 4.367 4.350 0.008 0.000 0.263 44 E C -0.208 176.424 176.600 0.053 0.000 1.046 44 E CA -0.075 56.343 56.400 0.030 0.000 0.908 44 E CB 0.827 30.548 29.700 0.035 0.000 0.963 44 E HN 0.223 nan 8.360 nan 0.000 0.431 45 R N 2.285 122.814 120.500 0.048 0.000 2.643 45 R HA 0.003 4.348 4.340 0.008 0.000 0.270 45 R C -0.225 176.185 176.300 0.183 0.000 1.061 45 R CA 0.277 56.437 56.100 0.101 0.000 1.107 45 R CB 0.464 30.775 30.300 0.018 0.000 0.999 45 R HN 0.665 nan 8.270 nan 0.000 0.460 46 E N 3.356 123.715 120.200 0.264 0.000 2.408 46 E HA 0.168 4.523 4.350 0.008 0.000 0.275 46 E C -1.324 175.518 176.600 0.404 0.000 0.935 46 E CA -0.920 55.665 56.400 0.309 0.000 0.775 46 E CB 0.965 30.776 29.700 0.185 0.000 1.277 46 E HN 0.405 nan 8.360 nan 0.000 0.455 47 F N 2.116 122.164 119.950 0.163 0.000 2.518 47 F HA 0.148 4.680 4.527 0.008 0.000 0.359 47 F C 0.207 175.942 175.800 -0.109 0.000 1.118 47 F CA 0.258 58.146 58.000 -0.187 0.000 1.287 47 F CB 1.188 40.123 39.000 -0.108 0.000 1.132 47 F HN 0.336 nan 8.300 nan 0.000 0.587 48 V N 3.456 122.831 119.914 -0.898 0.000 2.854 48 V HA 0.493 4.618 4.120 0.008 0.000 0.236 48 V C 0.862 176.500 176.094 -0.760 0.000 1.157 48 V CA 0.634 62.634 62.300 -0.499 0.000 1.187 48 V CB 0.034 31.829 31.823 -0.046 0.000 0.949 48 V HN 1.025 nan 8.190 nan 0.000 0.488 49 G N -1.202 106.885 108.800 -1.188 0.000 2.523 49 G HA2 0.521 4.486 3.960 0.008 0.000 0.291 49 G HA3 0.521 4.486 3.960 0.008 0.000 0.291 49 G C -1.500 173.107 174.900 -0.489 0.000 1.450 49 G CA 0.305 44.932 45.100 -0.788 0.000 0.790 49 G HN 0.030 nan 8.290 nan 0.000 0.496 50 T N -0.790 113.729 114.554 -0.059 0.000 2.916 50 T HA 0.705 5.060 4.350 0.008 0.000 0.305 50 T C -0.515 174.196 174.700 0.020 0.000 1.119 50 T CA -0.355 61.821 62.100 0.126 0.000 1.008 50 T CB 1.326 70.465 68.868 0.452 0.000 1.129 50 T HN 1.207 nan 8.240 nan 0.000 0.480 51 M N 2.994 122.586 119.600 -0.013 0.000 2.593 51 M HA 0.871 5.356 4.480 0.008 0.000 0.290 51 M C -1.262 174.971 176.300 -0.113 0.000 1.244 51 M CA -1.042 54.204 55.300 -0.090 0.000 0.857 51 M CB 2.094 34.590 32.600 -0.175 0.000 1.738 51 M HN 0.334 nan 8.290 nan 0.000 0.461 52 V N -1.246 118.608 119.914 -0.099 0.000 2.715 52 V HA 0.512 4.637 4.120 0.008 0.000 0.310 52 V C -0.354 175.693 176.094 -0.077 0.000 1.054 52 V CA -0.560 61.700 62.300 -0.068 0.000 0.928 52 V CB 1.426 33.264 31.823 0.024 0.000 1.007 52 V HN 1.146 nan 8.190 nan 0.000 0.437 53 W N 1.569 122.887 121.300 0.029 0.000 2.525 53 W HA -0.021 4.642 4.660 0.005 0.000 0.259 53 W C 2.337 178.869 176.519 0.022 0.000 1.253 53 W CA 1.200 58.560 57.345 0.026 0.000 1.262 53 W CB -0.139 29.332 29.460 0.018 0.000 1.122 53 W HN 0.841 nan 8.180 nan 0.000 0.607 54 S N -2.248 113.569 115.700 0.195 0.000 2.556 54 S HA 0.212 4.688 4.470 0.008 0.000 0.216 54 S C 0.562 175.211 174.600 0.082 0.000 0.970 54 S CA -0.075 58.200 58.200 0.125 0.000 0.912 54 S CB 0.298 63.553 63.200 0.092 0.000 0.790 54 S HN -0.019 nan 8.310 nan 0.000 0.504 55 S N -0.147 115.592 115.700 0.066 0.000 2.595 55 S HA 0.471 4.946 4.470 0.008 0.000 0.281 55 S C -0.794 173.828 174.600 0.036 0.000 1.117 55 S CA -0.606 57.621 58.200 0.045 0.000 0.873 55 S CB 1.511 64.732 63.200 0.035 0.000 1.108 55 S HN 0.053 nan 8.310 nan 0.000 0.477 56 D N 1.397 121.821 120.400 0.039 0.000 2.354 56 D HA 0.118 4.763 4.640 0.008 0.000 0.209 56 D C 0.452 176.775 176.300 0.039 0.000 1.015 56 D CA 0.619 54.642 54.000 0.040 0.000 0.867 56 D CB 0.233 41.060 40.800 0.046 0.000 0.933 56 D HN 0.460 nan 8.370 nan 0.000 0.520 57 T N 0.766 115.343 114.554 0.038 0.000 2.794 57 T HA 0.414 4.769 4.350 0.008 0.000 0.296 57 T C 0.031 174.745 174.700 0.023 0.000 0.949 57 T CA -0.268 61.860 62.100 0.047 0.000 1.101 57 T CB 0.195 69.097 68.868 0.056 0.000 0.905 57 T HN -0.152 nan 8.240 nan 0.000 0.516 58 I N 4.750 125.322 120.570 0.003 0.000 2.493 58 I HA 0.423 4.598 4.170 0.008 0.000 0.298 58 I C -0.879 175.148 176.117 -0.150 0.000 0.998 58 I CA -1.116 60.100 61.300 -0.140 0.000 1.137 58 I CB 1.723 39.549 38.000 -0.291 0.000 1.310 58 I HN 0.573 nan 8.210 nan 0.000 0.445 59 Y N 5.622 125.753 120.300 -0.282 0.000 2.360 59 Y HA 0.588 5.142 4.550 0.008 0.000 0.337 59 Y C -1.521 174.221 175.900 -0.262 0.000 1.039 59 Y CA -0.700 57.315 58.100 -0.142 0.000 1.109 59 Y CB 0.956 39.443 38.460 0.045 0.000 1.201 59 Y HN 0.363 nan 8.280 nan 0.000 0.458 60 Y N 3.375 123.309 120.300 -0.610 0.000 2.485 60 Y HA 0.691 5.245 4.550 0.007 0.000 0.345 60 Y C 0.206 175.771 175.900 -0.558 0.000 0.998 60 Y CA -1.129 56.708 58.100 -0.439 0.000 1.059 60 Y CB 1.560 39.862 38.460 -0.263 0.000 1.234 60 Y HN 0.824 nan 8.280 nan 0.000 0.461 61 A N 1.484 124.266 122.820 -0.064 0.000 2.531 61 A HA 0.028 4.353 4.320 0.008 0.000 0.236 61 A C 0.865 178.416 177.584 -0.056 0.000 1.062 61 A CA -0.085 51.964 52.037 0.021 0.000 0.760 61 A CB 0.075 19.117 19.000 0.069 0.000 0.995 61 A HN 0.899 nan 8.150 nan 0.000 0.501 62 D N 1.231 121.614 120.400 -0.029 0.000 2.182 62 D HA -0.152 4.493 4.640 0.008 0.000 0.201 62 D C 2.317 178.566 176.300 -0.085 0.000 0.986 62 D CA 1.985 55.957 54.000 -0.046 0.000 0.847 62 D CB -0.167 40.629 40.800 -0.006 0.000 0.942 62 D HN 0.709 nan 8.370 nan 0.000 0.467 63 S N -0.314 115.337 115.700 -0.082 0.000 2.442 63 S HA -0.141 4.334 4.470 0.008 0.000 0.236 63 S C 1.899 176.347 174.600 -0.254 0.000 1.007 63 S CA 1.375 59.500 58.200 -0.125 0.000 0.965 63 S CB -0.254 62.895 63.200 -0.086 0.000 0.773 63 S HN 0.259 nan 8.310 nan 0.000 0.504 64 V N -2.984 116.740 119.914 -0.317 0.000 3.451 64 V HA 0.442 4.567 4.120 0.008 0.000 0.288 64 V C 0.398 176.226 176.094 -0.443 0.000 1.502 64 V CA -0.525 61.428 62.300 -0.578 0.000 1.026 64 V CB -0.593 30.736 31.823 -0.822 0.000 0.840 64 V HN 0.275 nan 8.190 nan 0.000 0.437 65 K N 1.583 121.806 120.400 -0.296 0.000 2.472 65 K HA 0.388 4.713 4.320 0.008 0.000 0.280 65 K C 1.294 177.722 176.600 -0.287 0.000 1.028 65 K CA 1.313 57.411 56.287 -0.316 0.000 1.045 65 K CB 0.176 32.584 32.500 -0.155 0.000 0.902 65 K HN 0.896 nan 8.250 nan 0.000 0.478 66 G N 3.760 112.356 108.800 -0.342 0.000 2.195 66 G HA2 -0.278 3.687 3.960 0.008 0.000 0.246 66 G HA3 -0.278 3.687 3.960 0.008 0.000 0.246 66 G C 0.790 175.582 174.900 -0.180 0.000 0.984 66 G CA 0.445 45.414 45.100 -0.218 0.000 0.633 66 G HN 0.725 nan 8.290 nan 0.000 0.525 67 R N -1.564 118.813 120.500 -0.206 0.000 2.320 67 R HA 0.376 4.721 4.340 0.008 0.000 0.193 67 R C 0.155 176.548 176.300 0.154 0.000 0.885 67 R CA 0.179 56.245 56.100 -0.057 0.000 1.085 67 R CB 0.383 30.622 30.300 -0.101 0.000 1.253 67 R HN 0.225 nan 8.270 nan 0.000 0.636 68 F N 1.370 121.153 119.950 -0.280 0.000 2.422 68 F HA 0.479 5.011 4.527 0.008 0.000 0.333 68 F C 0.235 175.848 175.800 -0.313 0.000 1.095 68 F CA -1.739 56.109 58.000 -0.252 0.000 1.038 68 F CB 1.132 40.019 39.000 -0.189 0.000 1.156 68 F HN -0.179 nan 8.300 nan 0.000 0.483 69 I N 4.463 125.041 120.570 0.013 0.000 2.466 69 I HA 0.352 4.527 4.170 0.008 0.000 0.289 69 I C -0.269 175.931 176.117 0.139 0.000 1.026 69 I CA -0.615 60.733 61.300 0.080 0.000 1.078 69 I CB 1.857 39.863 38.000 0.009 0.000 1.249 69 I HN 0.399 nan 8.210 nan 0.000 0.429 70 I N 5.595 126.336 120.570 0.285 0.000 2.353 70 I HA 0.344 4.519 4.170 0.008 0.000 0.293 70 I C 0.554 176.755 176.117 0.140 0.000 0.992 70 I CA 0.139 61.539 61.300 0.166 0.000 1.268 70 I CB 1.472 39.552 38.000 0.132 0.000 1.387 70 I HN 0.711 nan 8.210 nan 0.000 0.478 71 S N 6.469 122.264 115.700 0.159 0.000 2.794 71 S HA 0.834 5.309 4.470 0.008 0.000 0.299 71 S C -0.755 173.967 174.600 0.203 0.000 1.179 71 S CA -1.047 57.248 58.200 0.159 0.000 0.838 71 S CB 2.467 65.759 63.200 0.153 0.000 1.206 71 S HN 0.754 nan 8.310 nan 0.000 0.523 72 R N -0.245 120.380 120.500 0.207 0.000 2.739 72 R HA 0.630 4.975 4.340 0.008 0.000 0.271 72 R C -2.242 174.243 176.300 0.309 0.000 1.010 72 R CA -0.695 55.515 56.100 0.183 0.000 0.897 72 R CB 1.472 31.769 30.300 -0.005 0.000 1.236 72 R HN 0.598 nan 8.270 nan 0.000 0.466 73 D N 1.061 121.654 120.400 0.323 0.000 2.453 73 D HA 0.222 4.867 4.640 0.008 0.000 0.238 73 D C -0.257 176.196 176.300 0.255 0.000 1.088 73 D CA -0.458 53.721 54.000 0.297 0.000 0.854 73 D CB 1.265 42.274 40.800 0.348 0.000 1.076 73 D HN 0.706 nan 8.370 nan 0.000 0.533 74 N N 1.982 120.824 118.700 0.236 0.000 2.069 74 N HA -0.193 4.552 4.740 0.008 0.000 0.191 74 N C 1.745 177.305 175.510 0.084 0.000 1.031 74 N CA 1.620 54.792 53.050 0.203 0.000 0.852 74 N CB 0.171 38.754 38.487 0.161 0.000 1.018 74 N HN 0.485 nan 8.380 nan 0.000 0.423 75 A N 0.812 123.676 122.820 0.074 0.000 2.019 75 A HA -0.107 4.218 4.320 0.008 0.000 0.219 75 A C 1.717 179.316 177.584 0.025 0.000 1.164 75 A CA 1.339 53.397 52.037 0.034 0.000 0.644 75 A CB -0.079 18.945 19.000 0.040 0.000 0.805 75 A HN 0.232 nan 8.150 nan 0.000 0.449 76 K N -0.793 119.642 120.400 0.058 0.000 2.358 76 K HA 0.089 4.414 4.320 0.008 0.000 0.197 76 K C -0.287 176.331 176.600 0.030 0.000 1.025 76 K CA -0.042 56.274 56.287 0.048 0.000 1.104 76 K CB 0.291 32.843 32.500 0.087 0.000 0.855 76 K HN 0.325 nan 8.250 nan 0.000 0.531 77 N N 1.963 120.678 118.700 0.025 0.000 2.714 77 N HA -0.138 4.607 4.740 0.008 0.000 0.252 77 N C -1.217 174.386 175.510 0.155 0.000 1.014 77 N CA 1.222 54.276 53.050 0.006 0.000 0.735 77 N CB -1.255 37.149 38.487 -0.138 0.000 0.924 77 N HN 0.129 nan 8.380 nan 0.000 0.540 78 T N -0.361 114.290 114.554 0.161 0.000 2.824 78 T HA 0.567 4.922 4.350 0.008 0.000 0.282 78 T C 0.264 174.847 174.700 -0.196 0.000 0.993 78 T CA -0.536 61.527 62.100 -0.062 0.000 0.967 78 T CB 2.522 71.256 68.868 -0.224 0.000 0.960 78 T HN -0.100 nan 8.240 nan 0.000 0.441 79 V N 3.763 123.540 119.914 -0.228 0.000 2.483 79 V HA 0.511 4.636 4.120 0.008 0.000 0.295 79 V C -1.095 174.910 176.094 -0.148 0.000 1.035 79 V CA -0.883 61.303 62.300 -0.190 0.000 0.896 79 V CB 0.879 32.631 31.823 -0.118 0.000 0.986 79 V HN 0.780 nan 8.190 nan 0.000 0.447 80 Y N 3.854 124.286 120.300 0.220 0.000 2.446 80 Y HA 0.704 5.258 4.550 0.007 0.000 0.338 80 Y C -0.216 175.673 175.900 -0.017 0.000 1.055 80 Y CA -1.069 57.110 58.100 0.131 0.000 1.101 80 Y CB 1.757 40.229 38.460 0.020 0.000 1.221 80 Y HN 0.486 nan 8.280 nan 0.000 0.460 81 L N 3.109 124.189 121.223 -0.238 0.000 2.345 81 L HA 0.457 4.802 4.340 0.008 0.000 0.274 81 L C -0.888 175.696 176.870 -0.476 0.000 0.999 81 L CA -0.740 53.722 54.840 -0.629 0.000 0.849 81 L CB 1.128 42.265 42.059 -1.537 0.000 1.220 81 L HN 0.636 nan 8.230 nan 0.000 0.422 82 Q N 4.969 124.586 119.800 -0.305 0.000 2.314 82 Q HA 0.488 4.833 4.340 0.008 0.000 0.257 82 Q C -1.205 174.535 176.000 -0.433 0.000 0.975 82 Q CA 0.308 55.930 55.803 -0.302 0.000 0.933 82 Q CB 0.871 29.503 28.738 -0.176 0.000 1.195 82 Q HN 0.666 nan 8.270 nan 0.000 0.426 83 M N 4.106 123.349 119.600 -0.596 0.000 2.129 83 M HA 0.457 4.942 4.480 0.008 0.000 0.348 83 M C -0.512 175.582 176.300 -0.343 0.000 1.116 83 M CA -0.406 54.385 55.300 -0.848 0.000 1.022 83 M CB 1.108 32.998 32.600 -1.183 0.000 1.599 83 M HN 0.499 nan 8.290 nan 0.000 0.449 84 N N 0.584 119.229 118.700 -0.092 0.000 2.381 84 N HA 0.362 5.107 4.740 0.008 0.000 0.294 84 N C -0.487 175.066 175.510 0.071 0.000 1.216 84 N CA -0.550 52.488 53.050 -0.020 0.000 0.803 84 N CB 1.868 40.340 38.487 -0.024 0.000 1.372 84 N HN 0.660 nan 8.380 nan 0.000 0.500 85 S N 0.133 115.846 115.700 0.022 0.000 3.477 85 S HA -0.174 4.301 4.470 0.008 0.000 0.371 85 S C 0.262 174.898 174.600 0.061 0.000 0.965 85 S CA 0.162 58.377 58.200 0.025 0.000 1.239 85 S CB -1.498 61.707 63.200 0.008 0.000 0.918 85 S HN 0.353 nan 8.310 nan 0.000 0.498 86 L N 0.793 122.051 121.223 0.058 0.000 2.456 86 L HA 0.201 4.546 4.340 0.008 0.000 0.272 86 L C 0.767 177.673 176.870 0.059 0.000 1.189 86 L CA 0.628 55.520 54.840 0.088 0.000 0.846 86 L CB 0.382 42.459 42.059 0.029 0.000 1.111 86 L HN 0.262 nan 8.230 nan 0.000 0.475 87 K N 3.287 123.732 120.400 0.076 0.000 2.328 87 K HA 0.344 4.669 4.320 0.008 0.000 0.246 87 K C -1.924 174.710 176.600 0.056 0.000 0.955 87 K CA -1.688 54.627 56.287 0.046 0.000 0.817 87 K CB 1.734 34.251 32.500 0.029 0.000 1.208 87 K HN 0.119 nan 8.250 nan 0.000 0.432 88 P HA -0.211 nan 4.420 nan 0.000 0.217 88 P C 0.003 177.336 177.300 0.055 0.000 1.148 88 P CA 1.399 64.525 63.100 0.043 0.000 0.834 88 P CB 0.237 31.954 31.700 0.029 0.000 0.783 89 E N -1.005 119.225 120.200 0.049 0.000 2.478 89 E HA -0.105 4.251 4.350 0.008 0.000 0.198 89 E C 1.111 177.761 176.600 0.083 0.000 1.046 89 E CA 0.652 57.083 56.400 0.051 0.000 0.870 89 E CB -0.813 28.904 29.700 0.029 0.000 0.818 89 E HN 0.334 nan 8.360 nan 0.000 0.527 90 D N 0.337 120.814 120.400 0.127 0.000 2.355 90 D HA -0.019 4.626 4.640 0.008 0.000 0.218 90 D C -0.041 176.425 176.300 0.277 0.000 1.004 90 D CA 0.418 54.563 54.000 0.242 0.000 0.880 90 D CB -0.024 40.976 40.800 0.334 0.000 0.911 90 D HN 0.037 nan 8.370 nan 0.000 0.528 91 T N 1.459 116.115 114.554 0.170 0.000 2.867 91 T HA 0.398 4.753 4.350 0.008 0.000 0.297 91 T C 0.231 175.015 174.700 0.140 0.000 0.989 91 T CA 0.155 62.347 62.100 0.153 0.000 1.159 91 T CB 0.721 69.643 68.868 0.090 0.000 0.928 91 T HN 0.171 nan 8.240 nan 0.000 0.538 92 A N 3.073 125.994 122.820 0.170 0.000 2.522 92 A HA 0.549 4.874 4.320 0.008 0.000 0.291 92 A C -1.056 176.573 177.584 0.074 0.000 1.039 92 A CA -0.858 51.205 52.037 0.043 0.000 0.643 92 A CB 0.689 19.584 19.000 -0.175 0.000 1.310 92 A HN 0.568 nan 8.150 nan 0.000 0.436 93 V N 1.157 121.063 119.914 -0.014 0.000 2.461 93 V HA 0.371 4.497 4.120 0.008 0.000 0.275 93 V C -0.794 175.157 176.094 -0.238 0.000 1.047 93 V CA 0.182 62.432 62.300 -0.083 0.000 0.955 93 V CB 0.389 32.124 31.823 -0.148 0.000 0.988 93 V HN 0.657 nan 8.190 nan 0.000 0.471 94 Y N 4.226 124.439 120.300 -0.145 0.000 2.330 94 Y HA 0.580 5.135 4.550 0.009 0.000 0.336 94 Y C -0.348 175.560 175.900 0.014 0.000 1.036 94 Y CA -0.301 57.846 58.100 0.078 0.000 1.125 94 Y CB 1.369 39.916 38.460 0.144 0.000 1.194 94 Y HN 0.536 nan 8.280 nan 0.000 0.469 95 Y N 1.925 122.542 120.300 0.528 0.000 2.446 95 Y HA 0.514 5.069 4.550 0.008 0.000 0.345 95 Y C 0.050 176.055 175.900 0.175 0.000 0.984 95 Y CA -1.410 56.924 58.100 0.390 0.000 1.058 95 Y CB 1.316 40.065 38.460 0.482 0.000 1.220 95 Y HN 0.700 nan 8.280 nan 0.000 0.455 96 c N 0.901 119.439 118.600 -0.104 0.000 2.365 96 c HA 1.026 5.601 4.570 0.008 0.000 0.349 96 c C -0.004 173.882 174.090 -0.340 0.000 1.191 96 c CA -0.572 55.419 56.329 -0.563 0.000 2.114 96 c CB 0.286 42.101 42.510 -1.157 0.000 2.367 96 c HN 1.044 nan 8.230 nan 0.000 0.530 97 A N 1.433 123.981 122.820 -0.454 0.000 2.594 97 A HA 1.003 5.328 4.320 0.008 0.000 0.291 97 A C -0.739 176.760 177.584 -0.141 0.000 1.105 97 A CA -0.045 51.628 52.037 -0.607 0.000 0.694 97 A CB 1.240 19.278 19.000 -1.603 0.000 1.291 97 A HN 2.492 nan 8.150 nan 0.000 0.410 98 A N -0.250 122.573 122.820 0.005 0.000 2.449 98 A HA 0.915 5.240 4.320 0.008 0.000 0.302 98 A C -0.146 177.598 177.584 0.267 0.000 1.048 98 A CA -0.022 52.140 52.037 0.208 0.000 0.708 98 A CB 1.651 20.683 19.000 0.053 0.000 1.274 98 A HN 2.310 nan 8.150 nan 0.000 0.410 99 G N -0.013 108.891 108.800 0.174 0.000 2.659 99 G HA2 0.729 4.694 3.960 0.008 0.000 0.296 99 G HA3 0.729 4.694 3.960 0.008 0.000 0.296 99 G C -0.178 174.588 174.900 -0.222 0.000 1.369 99 G CA 0.059 45.178 45.100 0.031 0.000 0.937 99 G HN 1.733 nan 8.290 nan 0.000 0.485 100 A N 0.024 122.307 122.820 -0.895 0.000 2.567 100 A HA 0.483 4.808 4.320 0.008 0.000 0.240 100 A C 1.390 178.221 177.584 -1.254 0.000 1.053 100 A CA 0.648 51.714 52.037 -1.618 0.000 0.755 100 A CB 0.149 17.659 19.000 -2.483 0.000 0.978 100 A HN 1.793 nan 8.150 nan 0.000 0.507 101 G N 2.930 111.322 108.800 -0.680 0.000 3.084 101 G HA2 0.240 4.205 3.960 0.008 0.000 0.254 101 G HA3 0.240 4.205 3.960 0.008 0.000 0.254 101 G C -0.040 174.746 174.900 -0.191 0.000 0.834 101 G CA -0.579 44.337 45.100 -0.305 0.000 1.999 101 G HN 0.699 nan 8.290 nan 0.000 0.611 102 W N 1.004 122.232 121.300 -0.120 0.000 2.774 102 W HA 0.489 5.155 4.660 0.010 0.000 0.353 102 W C 0.632 177.108 176.519 -0.073 0.000 1.373 102 W CA -1.273 56.015 57.345 -0.096 0.000 1.432 102 W CB -0.291 29.115 29.460 -0.090 0.000 1.545 102 W HN 0.411 nan 8.180 nan 0.000 0.531 103 A N 3.283 126.169 122.820 0.111 0.000 2.388 103 A HA 0.638 4.963 4.320 0.008 0.000 0.257 103 A C 1.315 178.932 177.584 0.056 0.000 1.095 103 A CA 0.101 52.173 52.037 0.060 0.000 0.791 103 A CB 0.231 19.247 19.000 0.026 0.000 1.029 103 A HN 1.687 nan 8.150 nan 0.000 0.489 104 G N 0.212 109.030 108.800 0.031 0.000 2.160 104 G HA2 0.066 4.031 3.960 0.008 0.000 0.244 104 G HA3 0.066 4.031 3.960 0.008 0.000 0.244 104 G C 0.293 175.196 174.900 0.005 0.000 1.022 104 G CA 1.095 46.203 45.100 0.014 0.000 0.741 104 G HN 2.244 nan 8.290 nan 0.000 0.508 105 T N -1.436 113.126 114.554 0.014 0.000 2.722 105 T HA 0.538 4.893 4.350 0.008 0.000 0.314 105 T C -0.582 174.118 174.700 -0.000 0.000 1.675 105 T CA -0.540 61.549 62.100 -0.018 0.000 1.003 105 T CB 0.815 69.645 68.868 -0.062 0.000 1.602 105 T HN 0.353 nan 8.240 nan 0.000 0.496 106 M N 2.572 122.145 119.600 -0.044 0.000 2.211 106 M HA 0.315 4.800 4.480 0.008 0.000 0.356 106 M C 0.609 176.927 176.300 0.030 0.000 1.216 106 M CA -0.104 55.188 55.300 -0.013 0.000 1.134 106 M CB 0.433 33.013 32.600 -0.033 0.000 1.564 106 M HN 0.687 nan 8.290 nan 0.000 0.463 107 T N 2.265 116.897 114.554 0.130 0.000 2.888 107 T HA 0.043 4.398 4.350 0.008 0.000 0.301 107 T C -0.093 174.653 174.700 0.077 0.000 1.001 107 T CA 0.058 62.295 62.100 0.228 0.000 1.147 107 T CB -0.002 68.796 68.868 -0.117 0.000 0.931 107 T HN 0.403 nan 8.240 nan 0.000 0.541 108 D N 2.494 123.070 120.400 0.293 0.000 2.373 108 D HA 0.170 4.816 4.640 0.008 0.000 0.227 108 D C -0.921 175.503 176.300 0.207 0.000 1.091 108 D CA -0.600 53.514 54.000 0.190 0.000 0.840 108 D CB 0.293 41.114 40.800 0.034 0.000 1.060 108 D HN 0.413 nan 8.370 nan 0.000 0.502 109 Y N 3.357 123.819 120.300 0.269 0.000 2.584 109 Y HA 0.162 4.717 4.550 0.008 0.000 0.351 109 Y C 1.782 177.765 175.900 0.138 0.000 1.030 109 Y CA -0.042 58.130 58.100 0.121 0.000 1.332 109 Y CB 0.299 38.712 38.460 -0.080 0.000 1.148 109 Y HN 0.418 nan 8.280 nan 0.000 0.528 110 N N 2.100 120.843 118.700 0.071 0.000 2.409 110 N HA -0.047 4.698 4.740 0.008 0.000 0.174 110 N C -0.917 174.402 175.510 -0.317 0.000 1.037 110 N CA 0.545 53.486 53.050 -0.181 0.000 0.898 110 N CB 0.379 38.536 38.487 -0.550 0.000 1.010 110 N HN 0.386 nan 8.380 nan 0.000 0.445 111 Y N -0.737 119.597 120.300 0.056 0.000 2.393 111 Y HA 0.373 4.928 4.550 0.009 0.000 0.341 111 Y C -0.909 174.865 175.900 -0.211 0.000 0.988 111 Y CA -0.947 57.161 58.100 0.014 0.000 1.078 111 Y CB 0.907 39.314 38.460 -0.089 0.000 1.203 111 Y HN -0.095 nan 8.280 nan 0.000 0.453 112 W N 0.805 122.181 121.300 0.128 0.000 3.022 112 W HA 0.667 5.333 4.660 0.010 0.000 0.335 112 W C 0.258 176.826 176.519 0.081 0.000 1.133 112 W CA -1.200 56.180 57.345 0.058 0.000 1.219 112 W CB 1.803 31.239 29.460 -0.039 0.000 1.409 112 W HN 0.743 nan 8.180 nan 0.000 0.507 113 G N 1.039 110.011 108.800 0.288 0.000 2.616 113 G HA2 0.142 4.107 3.960 0.008 0.000 0.268 113 G HA3 0.142 4.107 3.960 0.008 0.000 0.268 113 G C 0.398 175.512 174.900 0.357 0.000 1.213 113 G CA -0.298 44.948 45.100 0.243 0.000 0.926 113 G HN 0.470 nan 8.290 nan 0.000 0.523 114 Q N -0.359 119.593 119.800 0.254 0.000 2.432 114 Q HA 0.179 4.524 4.340 0.008 0.000 0.205 114 Q C 1.287 177.445 176.000 0.263 0.000 0.945 114 Q CA 0.900 56.858 55.803 0.259 0.000 0.924 114 Q CB 0.156 28.985 28.738 0.152 0.000 1.016 114 Q HN 1.147 nan 8.270 nan 0.000 0.503 115 G N 0.455 109.348 108.800 0.155 0.000 2.675 115 G HA2 -0.161 3.804 3.960 0.008 0.000 0.686 115 G HA3 -0.161 3.804 3.960 0.008 0.000 0.686 115 G C -0.842 174.024 174.900 -0.057 0.000 1.215 115 G CA -0.176 44.808 45.100 -0.194 0.000 0.777 115 G HN 0.091 nan 8.290 nan 0.000 0.638 116 T N 0.796 115.334 114.554 -0.027 0.000 2.886 116 T HA 0.617 4.972 4.350 0.008 0.000 0.292 116 T C -0.514 174.220 174.700 0.057 0.000 1.012 116 T CA -0.371 61.753 62.100 0.040 0.000 0.982 116 T CB 1.662 70.582 68.868 0.087 0.000 1.018 116 T HN 0.769 nan 8.240 nan 0.000 0.451 117 Q N 3.449 123.277 119.800 0.046 0.000 2.282 117 Q HA 0.586 4.931 4.340 0.008 0.000 0.260 117 Q C -1.561 174.482 176.000 0.072 0.000 0.964 117 Q CA -0.555 55.292 55.803 0.073 0.000 0.880 117 Q CB 1.717 30.480 28.738 0.043 0.000 1.286 117 Q HN 0.564 nan 8.270 nan 0.000 0.445 118 V N 3.114 123.104 119.914 0.127 0.000 2.531 118 V HA 0.440 4.565 4.120 0.008 0.000 0.301 118 V C -0.402 175.745 176.094 0.089 0.000 1.034 118 V CA -0.609 61.727 62.300 0.060 0.000 0.865 118 V CB 2.093 33.898 31.823 -0.031 0.000 0.995 118 V HN 0.785 nan 8.190 nan 0.000 0.424 119 T N 4.222 118.802 114.554 0.044 0.000 2.779 119 T HA 0.555 4.910 4.350 0.008 0.000 0.280 119 T C -0.379 174.338 174.700 0.028 0.000 0.987 119 T CA -0.372 61.755 62.100 0.046 0.000 0.966 119 T CB 1.613 70.501 68.868 0.033 0.000 0.933 119 T HN 0.349 nan 8.240 nan 0.000 0.442 120 V N 4.204 124.141 119.914 0.040 0.000 2.347 120 V HA 0.416 4.542 4.120 0.008 0.000 0.280 120 V C 0.728 176.836 176.094 0.023 0.000 1.021 120 V CA -0.804 61.512 62.300 0.026 0.000 0.847 120 V CB 1.042 32.890 31.823 0.042 0.000 0.990 120 V HN 1.085 nan 8.190 nan 0.000 0.444 121 S N 0.000 115.707 115.700 0.012 0.000 2.498 121 S HA 0.000 4.475 4.470 0.008 0.000 0.327 121 S CA 0.000 58.207 58.200 0.011 0.000 1.107 121 S CB 0.000 63.203 63.200 0.006 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517