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 3bdm_1_P DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.964 174.900 0.107 0.000 0.946 4 G CA 0.000 45.133 45.100 0.054 0.000 0.502 5 S N -0.493 115.277 115.700 0.116 0.000 2.503 5 S HA 0.086 4.556 4.470 -0.000 0.000 0.215 5 S C 1.991 176.680 174.600 0.148 0.000 1.003 5 S CA 0.335 58.665 58.200 0.216 0.000 0.910 5 S CB 0.116 63.409 63.200 0.155 0.000 0.790 5 S HN 0.532 nan 8.310 nan 0.000 0.514 6 R N 2.132 122.657 120.500 0.042 0.000 2.244 6 R HA -0.138 4.202 4.340 -0.000 0.000 0.252 6 R C 2.202 178.450 176.300 -0.086 0.000 1.177 6 R CA 1.117 57.213 56.100 -0.007 0.000 1.004 6 R CB -0.242 30.047 30.300 -0.019 0.000 0.873 6 R HN 0.316 nan 8.270 nan 0.000 0.469 7 R N -0.353 120.014 120.500 -0.222 0.000 2.096 7 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 7 R C 0.884 176.840 176.300 -0.574 0.000 1.127 7 R CA 1.786 57.578 56.100 -0.513 0.000 0.968 7 R CB -0.099 29.660 30.300 -0.902 0.000 0.861 7 R HN 0.345 nan 8.270 nan 0.000 0.440 8 Y N -0.615 119.681 120.300 -0.007 0.000 2.485 8 Y HA 0.225 4.775 4.550 -0.000 0.000 0.260 8 Y C -0.167 175.728 175.900 -0.008 0.000 1.173 8 Y CA -0.912 57.183 58.100 -0.008 0.000 1.252 8 Y CB 0.010 38.465 38.460 -0.008 0.000 1.123 8 Y HN -0.079 nan 8.280 nan 0.000 0.524 9 D N 0.336 120.784 120.400 0.079 0.000 2.338 9 D HA 0.070 4.710 4.640 -0.000 0.000 0.255 9 D C 0.794 177.109 176.300 0.025 0.000 1.237 9 D CA 0.287 54.319 54.000 0.053 0.000 0.883 9 D CB 1.128 41.949 40.800 0.035 0.000 1.087 9 D HN 0.097 nan 8.370 nan 0.000 0.485 10 S N 3.314 119.033 115.700 0.031 0.000 2.481 10 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 10 S C 0.557 175.165 174.600 0.012 0.000 0.996 10 S CA 0.006 58.216 58.200 0.016 0.000 0.942 10 S CB -0.198 63.018 63.200 0.027 0.000 0.768 10 S HN 0.666 nan 8.310 nan 0.000 0.520 11 R N 0.980 121.491 120.500 0.018 0.000 3.209 11 R HA -0.128 4.212 4.340 -0.000 0.000 0.252 11 R C 0.905 177.221 176.300 0.028 0.000 0.958 11 R CA 0.745 56.856 56.100 0.019 0.000 0.651 11 R CB -2.723 27.589 30.300 0.019 0.000 1.142 11 R HN 0.635 nan 8.270 nan 0.000 0.441 12 T N -3.492 111.078 114.554 0.026 0.000 3.052 12 T HA -0.135 4.215 4.350 -0.000 0.000 0.270 12 T C 1.004 175.710 174.700 0.009 0.000 1.147 12 T CA 1.234 63.353 62.100 0.033 0.000 1.089 12 T CB -0.204 68.683 68.868 0.031 0.000 0.875 12 T HN 0.582 nan 8.240 nan 0.000 0.541 13 T N -2.668 111.876 114.554 -0.016 0.000 2.930 13 T HA 0.639 4.989 4.350 -0.000 0.000 0.290 13 T C -0.480 174.145 174.700 -0.126 0.000 1.052 13 T CA -0.771 61.281 62.100 -0.080 0.000 1.017 13 T CB 2.244 71.057 68.868 -0.091 0.000 1.137 13 T HN 0.250 nan 8.240 nan 0.000 0.511 14 Y N -0.829 119.358 120.300 -0.188 0.000 2.788 14 Y HA 0.136 4.686 4.550 0.000 0.000 0.464 14 Y C -1.296 174.500 175.900 -0.174 0.000 1.276 14 Y CA -0.357 57.664 58.100 -0.130 0.000 2.269 14 Y CB -0.917 37.498 38.460 -0.075 0.000 2.190 14 Y HN 0.871 nan 8.280 nan 0.000 0.595 15 F N -0.018 119.929 119.950 -0.005 0.000 2.641 15 F HA 0.547 5.074 4.527 -0.000 0.000 0.308 15 F C -0.174 175.532 175.800 -0.157 0.000 1.105 15 F CA -0.589 57.344 58.000 -0.111 0.000 0.964 15 F CB 1.845 40.801 39.000 -0.074 0.000 1.294 15 F HN 0.297 nan 8.300 nan 0.000 0.442 16 S N 1.209 116.798 115.700 -0.186 0.000 2.669 16 S HA 0.470 4.940 4.470 -0.000 0.000 0.270 16 S C -2.257 172.320 174.600 -0.038 0.000 1.225 16 S CA -1.121 56.901 58.200 -0.296 0.000 0.991 16 S CB 1.600 64.399 63.200 -0.667 0.000 0.987 16 S HN 0.380 nan 8.310 nan 0.000 0.552 17 P HA -0.005 nan 4.420 nan 0.000 0.223 17 P C 0.302 177.580 177.300 -0.038 0.000 1.144 17 P CA 0.969 64.077 63.100 0.014 0.000 0.783 17 P CB -0.035 31.692 31.700 0.044 0.000 0.771 18 E N -1.704 118.461 120.200 -0.059 0.000 2.465 18 E HA 0.225 4.575 4.350 -0.000 0.000 0.191 18 E C 1.660 178.188 176.600 -0.120 0.000 1.053 18 E CA 0.548 56.903 56.400 -0.075 0.000 0.869 18 E CB -0.812 28.855 29.700 -0.055 0.000 0.977 18 E HN 0.107 nan 8.360 nan 0.000 0.483 19 G N 0.810 109.513 108.800 -0.162 0.000 2.412 19 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.252 19 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.252 19 G C 0.809 175.647 174.900 -0.105 0.000 1.038 19 G CA 0.275 45.204 45.100 -0.285 0.000 0.628 19 G HN 0.648 nan 8.290 nan 0.000 0.531 20 A N 0.240 123.060 122.820 -0.000 0.000 2.521 20 A HA 0.554 4.874 4.320 -0.000 0.000 0.237 20 A C 1.654 179.239 177.584 0.002 0.000 1.087 20 A CA 0.725 52.764 52.037 0.004 0.000 0.777 20 A CB 0.122 19.128 19.000 0.009 0.000 1.035 20 A HN 1.283 nan 8.150 nan 0.000 0.510 21 V N 0.790 120.626 119.914 -0.130 0.000 3.691 21 V HA -0.219 3.901 4.120 -0.000 0.000 0.225 21 V C 1.782 177.928 176.094 0.086 0.000 0.773 21 V CA 1.746 63.968 62.300 -0.130 0.000 1.024 21 V CB -1.327 30.236 31.823 -0.433 0.000 1.029 21 V HN 0.935 nan 8.190 nan 0.000 0.382 22 Y N -0.096 120.059 120.300 -0.242 0.000 2.012 22 Y HA -0.378 4.172 4.550 -0.000 0.000 0.243 22 Y C 2.708 178.169 175.900 -0.732 0.000 1.237 22 Y CA 2.459 60.217 58.100 -0.570 0.000 1.057 22 Y CB -1.145 37.097 38.460 -0.364 0.000 0.866 22 Y HN 0.379 nan 8.280 nan 0.000 0.511 23 Q N -0.091 119.630 119.800 -0.132 0.000 2.096 23 Q HA -0.185 4.155 4.340 -0.000 0.000 0.208 23 Q C 2.539 178.516 176.000 -0.038 0.000 0.993 23 Q CA 1.857 57.644 55.803 -0.027 0.000 0.862 23 Q CB -1.094 27.668 28.738 0.039 0.000 0.915 23 Q HN 0.482 nan 8.270 nan 0.000 0.416 24 V N 1.711 121.587 119.914 -0.064 0.000 2.287 24 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 24 V C 2.334 178.406 176.094 -0.036 0.000 1.053 24 V CA 1.929 64.211 62.300 -0.031 0.000 1.027 24 V CB -0.565 31.238 31.823 -0.032 0.000 0.646 24 V HN 0.328 nan 8.190 nan 0.000 0.447 25 E N -0.180 119.950 120.200 -0.117 0.000 2.033 25 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 25 E C 2.197 178.830 176.600 0.055 0.000 1.011 25 E CA 1.911 58.260 56.400 -0.084 0.000 0.815 25 E CB -0.649 28.929 29.700 -0.203 0.000 0.755 25 E HN 0.700 nan 8.360 nan 0.000 0.451 26 Y N 0.645 120.985 120.300 0.067 0.000 2.207 26 Y HA -0.083 4.467 4.550 -0.000 0.000 0.287 26 Y C 2.478 178.402 175.900 0.039 0.000 1.156 26 Y CA 0.451 58.586 58.100 0.059 0.000 1.182 26 Y CB -1.336 37.163 38.460 0.066 0.000 0.979 26 Y HN 0.047 nan 8.280 nan 0.000 0.521 27 A N -0.016 122.906 122.820 0.169 0.000 1.933 27 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 27 A C 2.364 179.982 177.584 0.056 0.000 1.175 27 A CA 1.303 53.396 52.037 0.094 0.000 0.628 27 A CB -1.061 17.974 19.000 0.059 0.000 0.814 27 A HN 0.457 nan 8.150 nan 0.000 0.444 28 L N -0.913 120.338 121.223 0.046 0.000 2.056 28 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 28 L C 2.628 179.495 176.870 -0.004 0.000 1.078 28 L CA 1.617 56.463 54.840 0.009 0.000 0.749 28 L CB -0.356 41.707 42.059 0.008 0.000 0.901 28 L HN 0.447 nan 8.230 nan 0.000 0.433 29 E N -0.318 119.910 120.200 0.048 0.000 2.160 29 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 29 E C 2.266 178.870 176.600 0.008 0.000 0.991 29 E CA 1.561 57.978 56.400 0.029 0.000 0.810 29 E CB -0.109 29.672 29.700 0.136 0.000 0.742 29 E HN 0.274 nan 8.360 nan 0.000 0.466 30 S N -0.714 115.033 115.700 0.078 0.000 2.355 30 S HA -0.068 4.402 4.470 -0.000 0.000 0.222 30 S C 1.835 176.461 174.600 0.044 0.000 1.031 30 S CA 1.141 59.414 58.200 0.122 0.000 0.993 30 S CB -0.279 62.972 63.200 0.085 0.000 0.859 30 S HN 0.338 nan 8.310 nan 0.000 0.453 31 I N 2.867 123.424 120.570 -0.021 0.000 2.335 31 I HA -0.116 4.054 4.170 -0.000 0.000 0.251 31 I C 2.668 178.719 176.117 -0.110 0.000 1.129 31 I CA 1.649 62.913 61.300 -0.061 0.000 1.402 31 I CB -2.064 35.891 38.000 -0.075 0.000 1.069 31 I HN 0.536 nan 8.210 nan 0.000 0.424 32 S N 0.515 116.094 115.700 -0.202 0.000 2.465 32 S HA -0.188 4.282 4.470 -0.000 0.000 0.241 32 S C 1.574 175.955 174.600 -0.365 0.000 1.000 32 S CA 1.003 59.018 58.200 -0.308 0.000 0.964 32 S CB -0.653 62.304 63.200 -0.405 0.000 0.763 32 S HN 0.539 nan 8.310 nan 0.000 0.512 33 H N 0.785 119.844 119.070 -0.020 0.000 2.549 33 H HA 0.571 5.127 4.556 -0.000 0.000 0.279 33 H C 0.841 176.154 175.328 -0.024 0.000 1.018 33 H CA 0.274 56.310 56.048 -0.020 0.000 1.175 33 H CB -0.212 29.541 29.762 -0.016 0.000 1.485 33 H HN 0.555 nan 8.280 nan 0.000 0.543 34 A N 0.963 123.800 122.820 0.028 0.000 2.302 34 A HA 0.513 4.833 4.320 -0.000 0.000 0.285 34 A C 1.054 178.631 177.584 -0.013 0.000 1.105 34 A CA 0.038 52.079 52.037 0.006 0.000 0.816 34 A CB 0.212 19.198 19.000 -0.024 0.000 1.067 34 A HN 0.323 nan 8.150 nan 0.000 0.489 35 G N 0.896 109.690 108.800 -0.011 0.000 2.460 35 G HA2 0.355 4.315 3.960 -0.000 0.000 0.230 35 G HA3 0.355 4.315 3.960 -0.000 0.000 0.230 35 G C 0.265 175.144 174.900 -0.036 0.000 1.248 35 G CA 0.368 45.457 45.100 -0.019 0.000 0.863 35 G HN 0.782 nan 8.290 nan 0.000 0.549 36 T N 0.769 115.301 114.554 -0.038 0.000 2.907 36 T HA 0.541 4.891 4.350 -0.000 0.000 0.298 36 T C 0.452 175.116 174.700 -0.060 0.000 1.017 36 T CA 0.633 62.701 62.100 -0.053 0.000 1.118 36 T CB 1.424 70.263 68.868 -0.049 0.000 0.948 36 T HN 1.018 nan 8.240 nan 0.000 0.531 37 A N 2.845 125.617 122.820 -0.079 0.000 2.398 37 A HA 0.764 5.084 4.320 -0.000 0.000 0.301 37 A C -1.142 176.375 177.584 -0.112 0.000 1.041 37 A CA -0.677 51.305 52.037 -0.090 0.000 0.711 37 A CB 0.726 19.675 19.000 -0.085 0.000 1.240 37 A HN 0.672 nan 8.150 nan 0.000 0.420 38 I N 0.986 121.484 120.570 -0.121 0.000 2.646 38 I HA 0.674 4.844 4.170 -0.000 0.000 0.299 38 I C 0.583 176.611 176.117 -0.148 0.000 1.036 38 I CA -0.288 60.933 61.300 -0.132 0.000 1.074 38 I CB 2.541 40.478 38.000 -0.105 0.000 1.258 38 I HN 0.742 nan 8.210 nan 0.000 0.430 39 G N 5.835 114.553 108.800 -0.138 0.000 2.644 39 G HA2 0.765 4.725 3.960 -0.000 0.000 0.300 39 G HA3 0.765 4.725 3.960 -0.000 0.000 0.300 39 G C -1.043 173.796 174.900 -0.102 0.000 1.395 39 G CA -0.286 44.746 45.100 -0.113 0.000 0.964 39 G HN 0.434 nan 8.290 nan 0.000 0.511 40 I N 2.939 123.458 120.570 -0.086 0.000 2.436 40 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 40 I C -0.158 175.948 176.117 -0.018 0.000 1.010 40 I CA -0.703 60.562 61.300 -0.059 0.000 1.098 40 I CB 2.321 40.317 38.000 -0.005 0.000 1.266 40 I HN 0.242 nan 8.210 nan 0.000 0.434 41 M N 6.593 126.190 119.600 -0.004 0.000 2.066 41 M HA 0.572 5.052 4.480 -0.000 0.000 0.340 41 M C -0.451 175.913 176.300 0.106 0.000 1.053 41 M CA -0.249 55.071 55.300 0.033 0.000 0.983 41 M CB 1.189 33.813 32.600 0.040 0.000 1.520 41 M HN 0.761 nan 8.290 nan 0.000 0.428 42 A N 3.212 126.050 122.820 0.029 0.000 2.257 42 A HA 0.527 4.847 4.320 -0.000 0.000 0.290 42 A C 1.038 178.601 177.584 -0.036 0.000 1.201 42 A CA 0.169 52.224 52.037 0.030 0.000 0.863 42 A CB 0.222 19.215 19.000 -0.012 0.000 1.256 42 A HN 0.928 nan 8.150 nan 0.000 0.506 43 S N -0.405 115.282 115.700 -0.023 0.000 2.406 43 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 43 S C 0.543 175.113 174.600 -0.052 0.000 1.020 43 S CA 1.288 59.488 58.200 -0.001 0.000 0.965 43 S CB -0.262 62.951 63.200 0.020 0.000 0.798 43 S HN 0.760 nan 8.310 nan 0.000 0.488 44 D N 0.306 120.624 120.400 -0.136 0.000 2.559 44 D HA 0.488 5.128 4.640 -0.000 0.000 0.234 44 D C 0.662 176.692 176.300 -0.450 0.000 1.226 44 D CA 0.114 54.018 54.000 -0.160 0.000 0.830 44 D CB 0.234 41.019 40.800 -0.025 0.000 1.028 44 D HN 0.555 nan 8.370 nan 0.000 0.492 45 G N -0.315 107.943 108.800 -0.904 0.000 2.324 45 G HA2 0.392 4.352 3.960 -0.000 0.000 0.293 45 G HA3 0.392 4.352 3.960 -0.000 0.000 0.293 45 G C -1.940 172.654 174.900 -0.509 0.000 1.297 45 G CA -0.965 43.602 45.100 -0.889 0.000 0.853 45 G HN 0.102 nan 8.290 nan 0.000 0.535 46 I N -0.530 119.937 120.570 -0.172 0.000 2.769 46 I HA 0.627 4.797 4.170 -0.000 0.000 0.298 46 I C -0.594 175.504 176.117 -0.032 0.000 1.128 46 I CA -1.263 60.013 61.300 -0.040 0.000 1.031 46 I CB 2.456 40.506 38.000 0.082 0.000 1.235 46 I HN 0.340 nan 8.210 nan 0.000 0.423 47 V N 5.661 125.533 119.914 -0.070 0.000 2.656 47 V HA 0.532 4.652 4.120 -0.000 0.000 0.307 47 V C -0.472 175.453 176.094 -0.282 0.000 1.051 47 V CA -0.554 61.639 62.300 -0.178 0.000 0.893 47 V CB 2.351 34.099 31.823 -0.126 0.000 0.999 47 V HN 0.442 nan 8.190 nan 0.000 0.426 48 L N 3.741 124.680 121.223 -0.474 0.000 2.385 48 L HA 0.932 5.272 4.340 -0.000 0.000 0.273 48 L C -0.228 176.186 176.870 -0.760 0.000 0.990 48 L CA -0.511 54.063 54.840 -0.442 0.000 0.821 48 L CB 2.023 43.917 42.059 -0.274 0.000 1.279 48 L HN 0.798 nan 8.230 nan 0.000 0.412 49 A N 2.860 125.365 122.820 -0.525 0.000 2.486 49 A HA 0.969 5.289 4.320 -0.000 0.000 0.300 49 A C -1.291 176.190 177.584 -0.173 0.000 1.048 49 A CA -0.304 51.477 52.037 -0.428 0.000 0.696 49 A CB 2.063 20.895 19.000 -0.280 0.000 1.278 49 A HN 0.788 nan 8.150 nan 0.000 0.405 50 A N 0.892 123.658 122.820 -0.090 0.000 2.587 50 A HA 0.768 5.088 4.320 -0.000 0.000 0.293 50 A C -0.900 176.671 177.584 -0.022 0.000 1.087 50 A CA -0.413 51.589 52.037 -0.058 0.000 0.692 50 A CB 1.247 20.205 19.000 -0.069 0.000 1.291 50 A HN 0.871 nan 8.150 nan 0.000 0.407 51 E N 0.940 121.126 120.200 -0.023 0.000 2.156 51 E HA 0.376 4.726 4.350 -0.000 0.000 0.279 51 E C -0.479 176.109 176.600 -0.021 0.000 0.965 51 E CA -0.591 55.799 56.400 -0.016 0.000 0.789 51 E CB 0.679 30.370 29.700 -0.015 0.000 1.098 51 E HN 0.528 nan 8.360 nan 0.000 0.397 52 R N 3.723 124.208 120.500 -0.024 0.000 2.343 52 R HA 0.053 4.393 4.340 -0.000 0.000 0.326 52 R C 0.087 176.374 176.300 -0.022 0.000 1.055 52 R CA 0.084 56.168 56.100 -0.026 0.000 0.961 52 R CB 0.486 30.764 30.300 -0.036 0.000 0.978 52 R HN 0.311 nan 8.270 nan 0.000 0.443 53 K N 3.139 123.531 120.400 -0.014 0.000 2.322 53 K HA 0.079 4.399 4.320 -0.000 0.000 0.283 53 K C -0.559 176.034 176.600 -0.011 0.000 1.042 53 K CA -0.216 56.065 56.287 -0.010 0.000 0.958 53 K CB 0.614 33.113 32.500 -0.001 0.000 0.984 53 K HN 0.319 nan 8.250 nan 0.000 0.473 54 V N 2.287 122.192 119.914 -0.014 0.000 3.605 54 V HA -0.267 3.853 4.120 -0.000 0.000 0.507 54 V C -0.201 175.881 176.094 -0.021 0.000 0.682 54 V CA 1.232 63.522 62.300 -0.016 0.000 2.051 54 V CB -1.621 30.196 31.823 -0.011 0.000 2.472 54 V HN 1.109 nan 8.190 nan 0.000 0.509 55 T N 1.686 116.224 114.554 -0.027 0.000 2.841 55 T HA 0.898 5.248 4.350 -0.000 0.000 0.296 55 T C -0.520 174.162 174.700 -0.030 0.000 1.166 55 T CA -0.119 61.960 62.100 -0.034 0.000 1.007 55 T CB 2.351 71.186 68.868 -0.055 0.000 1.253 55 T HN 1.689 nan 8.240 nan 0.000 0.511 56 S N -1.256 114.426 115.700 -0.031 0.000 2.638 56 S HA 0.536 5.006 4.470 -0.000 0.000 0.274 56 S C 0.955 175.540 174.600 -0.025 0.000 1.157 56 S CA -0.226 57.960 58.200 -0.023 0.000 0.826 56 S CB 1.305 64.497 63.200 -0.015 0.000 1.139 56 S HN 0.799 nan 8.310 nan 0.000 0.474 57 T N 2.388 116.933 114.554 -0.016 0.000 2.821 57 T HA -0.007 4.343 4.350 -0.000 0.000 0.267 57 T C 1.466 176.163 174.700 -0.005 0.000 1.046 57 T CA 1.079 63.172 62.100 -0.011 0.000 1.139 57 T CB -0.246 68.620 68.868 -0.003 0.000 0.871 57 T HN 0.364 nan 8.240 nan 0.000 0.454 58 L N 0.355 121.575 121.223 -0.004 0.000 2.313 58 L HA 0.302 4.642 4.340 -0.000 0.000 0.214 58 L C 0.768 177.638 176.870 -0.000 0.000 1.119 58 L CA 0.247 55.087 54.840 -0.000 0.000 0.809 58 L CB -1.303 40.757 42.059 0.001 0.000 0.933 58 L HN 0.284 nan 8.230 nan 0.000 0.449 59 L N 1.097 122.316 121.223 -0.007 0.000 2.559 59 L HA -0.013 4.327 4.340 -0.000 0.000 0.274 59 L C 0.519 177.388 176.870 -0.003 0.000 1.205 59 L CA 0.190 55.026 54.840 -0.007 0.000 0.907 59 L CB 0.001 42.050 42.059 -0.016 0.000 1.153 59 L HN 0.091 nan 8.230 nan 0.000 0.490 60 E N 3.584 123.787 120.200 0.005 0.000 2.104 60 E HA 0.013 4.363 4.350 -0.000 0.000 0.278 60 E C 0.513 177.120 176.600 0.012 0.000 1.127 60 E CA 0.566 56.973 56.400 0.013 0.000 0.897 60 E CB 0.713 30.422 29.700 0.016 0.000 1.043 60 E HN 0.732 nan 8.360 nan 0.000 0.410 61 Q N 3.041 122.850 119.800 0.015 0.000 2.302 61 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 61 Q C 0.003 176.023 176.000 0.034 0.000 0.936 61 Q CA 0.702 56.514 55.803 0.014 0.000 0.886 61 Q CB 0.362 29.102 28.738 0.004 0.000 0.986 61 Q HN 0.575 nan 8.270 nan 0.000 0.487 62 D N 1.000 121.428 120.400 0.046 0.000 2.387 62 D HA -0.010 4.630 4.640 -0.000 0.000 0.257 62 D C 0.004 176.326 176.300 0.036 0.000 1.198 62 D CA 0.334 54.364 54.000 0.049 0.000 0.945 62 D CB -0.256 40.573 40.800 0.049 0.000 0.907 62 D HN 0.073 nan 8.370 nan 0.000 0.518 63 S N -0.694 115.014 115.700 0.012 0.000 3.619 63 S HA -0.228 4.242 4.470 -0.000 0.000 0.844 63 S C -0.201 174.383 174.600 -0.027 0.000 1.403 63 S CA 0.705 58.905 58.200 -0.000 0.000 0.944 63 S CB -0.021 63.177 63.200 -0.003 0.000 0.365 63 S HN 0.301 nan 8.310 nan 0.000 0.423 64 T N 2.888 117.411 114.554 -0.052 0.000 4.307 64 T HA 0.357 4.707 4.350 -0.000 0.000 0.339 64 T C -0.018 174.586 174.700 -0.159 0.000 0.801 64 T CA -0.007 61.999 62.100 -0.157 0.000 0.962 64 T CB 0.815 69.550 68.868 -0.221 0.000 1.110 64 T HN 0.745 nan 8.240 nan 0.000 0.466 65 E N 1.308 121.432 120.200 -0.127 0.000 2.601 65 E HA 0.344 4.694 4.350 -0.000 0.000 0.219 65 E C 0.819 177.434 176.600 0.025 0.000 0.964 65 E CA -0.473 55.930 56.400 0.004 0.000 1.050 65 E CB 0.563 30.278 29.700 0.025 0.000 1.068 65 E HN 0.404 nan 8.360 nan 0.000 0.496 66 K N -0.125 120.192 120.400 -0.138 0.000 2.645 66 K HA 0.208 4.528 4.320 -0.000 0.000 0.203 66 K C -0.479 176.061 176.600 -0.099 0.000 1.653 66 K CA -0.298 55.971 56.287 -0.030 0.000 1.138 66 K CB 0.958 33.438 32.500 -0.033 0.000 1.515 66 K HN -0.072 nan 8.250 nan 0.000 0.592 67 L N 2.195 123.226 121.223 -0.319 0.000 2.276 67 L HA 0.393 4.733 4.340 -0.000 0.000 0.286 67 L C -1.239 175.376 176.870 -0.426 0.000 1.024 67 L CA -0.400 54.292 54.840 -0.246 0.000 0.826 67 L CB 0.342 42.297 42.059 -0.174 0.000 1.211 67 L HN 0.018 nan 8.230 nan 0.000 0.422 68 Y N 2.102 122.400 120.300 -0.002 0.000 2.409 68 Y HA 0.440 4.990 4.550 -0.000 0.000 0.343 68 Y C 0.265 176.157 175.900 -0.014 0.000 0.973 68 Y CA -0.874 57.225 58.100 -0.002 0.000 1.064 68 Y CB 1.875 40.337 38.460 0.002 0.000 1.207 68 Y HN 0.371 nan 8.280 nan 0.000 0.452 69 K N 3.528 124.006 120.400 0.130 0.000 2.276 69 K HA 0.349 4.669 4.320 -0.000 0.000 0.285 69 K C -0.116 176.526 176.600 0.071 0.000 1.062 69 K CA -0.056 56.275 56.287 0.073 0.000 0.918 69 K CB 0.436 32.964 32.500 0.047 0.000 1.055 69 K HN 0.871 nan 8.250 nan 0.000 0.477 70 L N 2.766 124.014 121.223 0.042 0.000 2.286 70 L HA 0.156 4.496 4.340 -0.000 0.000 0.203 70 L C 1.278 178.154 176.870 0.010 0.000 1.068 70 L CA 0.380 55.228 54.840 0.014 0.000 0.811 70 L CB -0.091 41.961 42.059 -0.011 0.000 0.989 70 L HN 0.752 nan 8.230 nan 0.000 0.467 71 N N -1.598 117.111 118.700 0.015 0.000 3.439 71 N HA 0.085 4.825 4.740 -0.000 0.000 0.343 71 N C -0.400 175.127 175.510 0.028 0.000 1.597 71 N CA -0.515 52.544 53.050 0.015 0.000 0.733 71 N CB 1.679 40.165 38.487 -0.002 0.000 1.973 71 N HN -0.238 nan 8.380 nan 0.000 0.646 72 D N -0.264 120.158 120.400 0.036 0.000 2.327 72 D HA 0.156 4.796 4.640 -0.000 0.000 0.205 72 D C 0.099 176.429 176.300 0.051 0.000 0.989 72 D CA 1.008 55.035 54.000 0.045 0.000 0.873 72 D CB 0.397 41.231 40.800 0.057 0.000 0.955 72 D HN 0.323 nan 8.370 nan 0.000 0.515 73 K N -0.263 120.173 120.400 0.060 0.000 2.469 73 K HA 0.331 4.651 4.320 -0.000 0.000 0.204 73 K C -0.103 176.552 176.600 0.092 0.000 1.047 73 K CA 0.030 56.372 56.287 0.092 0.000 1.072 73 K CB 1.870 34.453 32.500 0.138 0.000 0.863 73 K HN 0.021 nan 8.250 nan 0.000 0.530 74 I N 0.760 121.366 120.570 0.060 0.000 2.619 74 I HA 0.479 4.649 4.170 -0.000 0.000 0.292 74 I C -1.056 175.096 176.117 0.058 0.000 1.100 74 I CA -1.006 60.333 61.300 0.065 0.000 1.043 74 I CB 2.210 40.227 38.000 0.029 0.000 1.239 74 I HN -0.095 nan 8.210 nan 0.000 0.420 75 A N 4.819 127.684 122.820 0.075 0.000 2.566 75 A HA 0.957 5.277 4.320 -0.000 0.000 0.292 75 A C -1.207 176.410 177.584 0.055 0.000 1.112 75 A CA -0.660 51.410 52.037 0.054 0.000 0.707 75 A CB 2.181 21.198 19.000 0.029 0.000 1.302 75 A HN 0.675 nan 8.150 nan 0.000 0.409 76 V N -2.570 117.363 119.914 0.032 0.000 2.925 76 V HA 0.957 5.077 4.120 -0.000 0.000 0.311 76 V C -0.134 175.994 176.094 0.057 0.000 1.104 76 V CA -0.407 61.886 62.300 -0.012 0.000 0.954 76 V CB 1.207 32.922 31.823 -0.180 0.000 1.022 76 V HN 2.083 nan 8.190 nan 0.000 0.427 77 A N 2.866 125.708 122.820 0.037 0.000 2.330 77 A HA 0.910 5.230 4.320 -0.000 0.000 0.327 77 A C -0.544 177.102 177.584 0.105 0.000 1.155 77 A CA -0.700 51.360 52.037 0.038 0.000 0.803 77 A CB 1.561 20.534 19.000 -0.044 0.000 1.208 77 A HN 1.317 nan 8.150 nan 0.000 0.477 78 V N 0.774 120.762 119.914 0.124 0.000 2.630 78 V HA 0.815 4.935 4.120 -0.000 0.000 0.305 78 V C 0.318 176.386 176.094 -0.044 0.000 1.046 78 V CA -0.135 62.198 62.300 0.056 0.000 0.934 78 V CB 1.672 33.598 31.823 0.172 0.000 1.003 78 V HN 1.344 nan 8.190 nan 0.000 0.451 79 A N 2.429 125.163 122.820 -0.144 0.000 2.476 79 A HA 0.928 5.248 4.320 -0.000 0.000 0.280 79 A C 0.042 177.540 177.584 -0.145 0.000 1.081 79 A CA 0.271 52.238 52.037 -0.116 0.000 0.753 79 A CB 1.149 20.081 19.000 -0.115 0.000 1.248 79 A HN 1.849 nan 8.150 nan 0.000 0.424 80 G N 0.687 109.432 108.800 -0.091 0.000 2.288 80 G HA2 0.312 4.272 3.960 -0.000 0.000 0.227 80 G HA3 0.312 4.272 3.960 -0.000 0.000 0.227 80 G C -1.396 173.478 174.900 -0.043 0.000 1.339 80 G CA -0.900 44.153 45.100 -0.077 0.000 1.057 80 G HN 0.862 nan 8.290 nan 0.000 0.470 81 L N 2.503 123.704 121.223 -0.036 0.000 2.385 81 L HA 0.259 4.599 4.340 -0.000 0.000 0.281 81 L C 2.167 179.035 176.870 -0.004 0.000 1.106 81 L CA 0.758 55.592 54.840 -0.009 0.000 0.856 81 L CB -0.298 41.760 42.059 -0.001 0.000 1.186 81 L HN 0.780 nan 8.230 nan 0.000 0.453 82 T N 2.612 117.178 114.554 0.019 0.000 2.665 82 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 82 T C 1.922 176.635 174.700 0.022 0.000 1.035 82 T CA 1.931 64.057 62.100 0.044 0.000 1.151 82 T CB 0.188 69.106 68.868 0.082 0.000 0.862 82 T HN 0.752 nan 8.240 nan 0.000 0.438 83 A N 1.916 124.751 122.820 0.025 0.000 1.883 83 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 83 A C 2.126 179.733 177.584 0.039 0.000 1.186 83 A CA 2.064 54.116 52.037 0.025 0.000 0.624 83 A CB -0.821 18.193 19.000 0.023 0.000 0.822 83 A HN 0.391 nan 8.150 nan 0.000 0.444 84 D N -0.068 120.365 120.400 0.055 0.000 2.117 84 D HA -0.030 4.610 4.640 -0.000 0.000 0.197 84 D C 2.243 178.620 176.300 0.128 0.000 0.987 84 D CA 1.539 55.626 54.000 0.145 0.000 0.829 84 D CB -0.458 40.439 40.800 0.161 0.000 0.961 84 D HN 0.424 nan 8.370 nan 0.000 0.460 85 A N 1.101 123.940 122.820 0.032 0.000 1.892 85 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 85 A C 2.045 179.619 177.584 -0.016 0.000 1.188 85 A CA 1.789 53.844 52.037 0.029 0.000 0.631 85 A CB -0.631 18.353 19.000 -0.027 0.000 0.822 85 A HN 0.239 nan 8.150 nan 0.000 0.447 86 E N -0.767 119.370 120.200 -0.105 0.000 2.058 86 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 86 E C 1.897 178.458 176.600 -0.066 0.000 0.997 86 E CA 1.246 57.554 56.400 -0.153 0.000 0.801 86 E CB -0.364 29.270 29.700 -0.112 0.000 0.746 86 E HN 0.529 nan 8.360 nan 0.000 0.450 87 I N 1.265 121.840 120.570 0.008 0.000 2.151 87 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 87 I C 2.332 178.434 176.117 -0.026 0.000 1.080 87 I CA 1.342 62.666 61.300 0.041 0.000 1.339 87 I CB -0.681 37.416 38.000 0.162 0.000 1.039 87 I HN 0.123 nan 8.210 nan 0.000 0.409 88 L N -0.777 120.395 121.223 -0.085 0.000 2.072 88 L HA -0.169 4.171 4.340 -0.000 0.000 0.205 88 L C 2.500 179.282 176.870 -0.145 0.000 1.079 88 L CA 1.130 55.869 54.840 -0.168 0.000 0.752 88 L CB -0.402 41.554 42.059 -0.172 0.000 0.906 88 L HN 0.178 nan 8.230 nan 0.000 0.436 89 I N 0.221 120.706 120.570 -0.143 0.000 2.208 89 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 89 I C 2.307 178.350 176.117 -0.124 0.000 1.097 89 I CA 1.663 62.843 61.300 -0.201 0.000 1.363 89 I CB -0.337 37.492 38.000 -0.285 0.000 1.051 89 I HN 0.359 nan 8.210 nan 0.000 0.413 90 N N 0.394 119.042 118.700 -0.087 0.000 2.142 90 N HA -0.207 4.533 4.740 -0.000 0.000 0.186 90 N C 1.908 177.403 175.510 -0.025 0.000 1.023 90 N CA 2.105 55.130 53.050 -0.041 0.000 0.852 90 N CB -0.175 38.299 38.487 -0.021 0.000 0.998 90 N HN 0.414 nan 8.380 nan 0.000 0.424 91 T N -2.685 111.850 114.554 -0.033 0.000 2.915 91 T HA 0.048 4.398 4.350 -0.000 0.000 0.269 91 T C 1.822 176.522 174.700 0.001 0.000 1.071 91 T CA 1.112 63.204 62.100 -0.013 0.000 1.132 91 T CB -0.522 68.330 68.868 -0.027 0.000 0.878 91 T HN 0.231 nan 8.240 nan 0.000 0.479 92 A N 2.017 124.816 122.820 -0.035 0.000 1.872 92 A HA 0.086 4.406 4.320 -0.000 0.000 0.214 92 A C 2.589 180.175 177.584 0.002 0.000 1.187 92 A CA 1.157 53.183 52.037 -0.019 0.000 0.614 92 A CB -0.643 18.299 19.000 -0.098 0.000 0.826 92 A HN 0.537 nan 8.150 nan 0.000 0.442 93 R N -0.470 120.021 120.500 -0.016 0.000 2.117 93 R HA -0.108 4.232 4.340 -0.000 0.000 0.243 93 R C 1.918 178.231 176.300 0.022 0.000 1.143 93 R CA 1.651 57.749 56.100 -0.002 0.000 0.968 93 R CB -0.508 29.792 30.300 0.001 0.000 0.863 93 R HN 0.589 nan 8.270 nan 0.000 0.444 94 I N -0.810 119.784 120.570 0.039 0.000 2.193 94 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 94 I C 2.509 178.692 176.117 0.110 0.000 1.084 94 I CA 1.274 62.610 61.300 0.060 0.000 1.365 94 I CB -0.423 37.609 38.000 0.053 0.000 1.064 94 I HN 0.197 nan 8.210 nan 0.000 0.410 95 H N 1.689 120.760 119.070 0.001 0.000 2.394 95 H HA -0.215 4.341 4.556 -0.000 0.000 0.297 95 H C 2.041 177.396 175.328 0.046 0.000 1.113 95 H CA 1.713 57.770 56.048 0.016 0.000 1.277 95 H CB -0.221 29.528 29.762 -0.022 0.000 1.370 95 H HN 0.334 nan 8.280 nan 0.000 0.506 96 A N 0.625 123.402 122.820 -0.071 0.000 1.883 96 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 96 A C 2.372 179.957 177.584 0.002 0.000 1.186 96 A CA 1.819 53.782 52.037 -0.122 0.000 0.624 96 A CB -0.433 18.522 19.000 -0.075 0.000 0.822 96 A HN 0.509 nan 8.150 nan 0.000 0.444 97 Q N 0.009 119.830 119.800 0.036 0.000 2.079 97 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 97 Q C 1.865 177.909 176.000 0.073 0.000 0.974 97 Q CA 1.409 57.244 55.803 0.054 0.000 0.840 97 Q CB -0.589 28.175 28.738 0.043 0.000 0.898 97 Q HN 0.677 nan 8.270 nan 0.000 0.430 98 N N 0.327 119.085 118.700 0.097 0.000 2.069 98 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 98 N C 1.735 177.309 175.510 0.107 0.000 1.031 98 N CA 1.041 54.150 53.050 0.098 0.000 0.852 98 N CB -0.626 37.950 38.487 0.148 0.000 1.018 98 N HN 0.300 nan 8.380 nan 0.000 0.423 99 Y N 1.397 121.723 120.300 0.043 0.000 2.151 99 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 99 Y C 2.331 178.301 175.900 0.116 0.000 1.166 99 Y CA 1.236 59.396 58.100 0.100 0.000 1.163 99 Y CB -0.440 38.002 38.460 -0.031 0.000 0.974 99 Y HN -0.001 nan 8.280 nan 0.000 0.511 100 L N 0.933 122.267 121.223 0.185 0.000 1.976 100 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 100 L C 2.457 179.335 176.870 0.014 0.000 1.071 100 L CA 2.196 57.102 54.840 0.111 0.000 0.746 100 L CB -1.066 41.051 42.059 0.097 0.000 0.890 100 L HN 0.191 nan 8.230 nan 0.000 0.432 101 K N -1.534 118.865 120.400 -0.001 0.000 2.074 101 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 101 K C 1.837 178.371 176.600 -0.111 0.000 1.048 101 K CA 2.137 58.400 56.287 -0.039 0.000 0.926 101 K CB -0.176 32.308 32.500 -0.027 0.000 0.713 101 K HN 0.471 nan 8.250 nan 0.000 0.444 102 T N -0.592 113.845 114.554 -0.196 0.000 2.770 102 T HA -0.092 4.258 4.350 -0.000 0.000 0.263 102 T C 1.268 175.656 174.700 -0.520 0.000 1.039 102 T CA 1.286 63.143 62.100 -0.405 0.000 1.142 102 T CB -0.221 68.275 68.868 -0.621 0.000 0.868 102 T HN 0.248 nan 8.240 nan 0.000 0.435 103 Y N 0.662 120.793 120.300 -0.281 0.000 2.478 103 Y HA 0.355 4.905 4.550 -0.000 0.000 0.261 103 Y C 1.280 177.094 175.900 -0.144 0.000 1.127 103 Y CA -0.732 57.207 58.100 -0.269 0.000 1.288 103 Y CB -0.012 38.142 38.460 -0.509 0.000 1.084 103 Y HN 0.083 nan 8.280 nan 0.000 0.530 104 N N 1.567 120.279 118.700 0.020 0.000 2.754 104 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 104 N C -0.983 174.568 175.510 0.069 0.000 1.093 104 N CA 1.118 54.189 53.050 0.035 0.000 0.699 104 N CB -1.028 37.470 38.487 0.019 0.000 1.016 104 N HN 0.549 nan 8.380 nan 0.000 0.552 105 E N -0.394 119.873 120.200 0.112 0.000 2.390 105 E HA 0.240 4.590 4.350 -0.000 0.000 0.277 105 E C -1.280 175.455 176.600 0.224 0.000 0.939 105 E CA -0.843 55.642 56.400 0.143 0.000 0.769 105 E CB 1.141 30.929 29.700 0.146 0.000 1.251 105 E HN 0.022 nan 8.360 nan 0.000 0.450 106 D N 1.714 122.206 120.400 0.152 0.000 2.414 106 D HA 0.095 4.735 4.640 -0.000 0.000 0.242 106 D C 0.050 176.388 176.300 0.064 0.000 1.129 106 D CA 0.047 54.116 54.000 0.115 0.000 0.885 106 D CB 0.755 41.588 40.800 0.057 0.000 1.198 106 D HN 0.366 nan 8.370 nan 0.000 0.437 107 I N 2.825 123.351 120.570 -0.073 0.000 2.662 107 I HA 0.031 4.201 4.170 -0.000 0.000 0.285 107 I C -2.128 173.713 176.117 -0.460 0.000 1.161 107 I CA -1.350 59.593 61.300 -0.595 0.000 1.415 107 I CB 0.613 38.233 38.000 -0.633 0.000 1.385 107 I HN 0.031 nan 8.210 nan 0.000 0.552 108 P HA -0.042 nan 4.420 nan 0.000 0.264 108 P C 0.974 178.099 177.300 -0.292 0.000 1.193 108 P CA -0.178 62.744 63.100 -0.297 0.000 0.763 108 P CB 0.758 32.309 31.700 -0.248 0.000 0.810 109 V N 3.698 123.497 119.914 -0.191 0.000 2.277 109 V HA -0.316 3.804 4.120 -0.000 0.000 0.253 109 V C 2.152 178.028 176.094 -0.363 0.000 1.067 109 V CA 2.398 64.585 62.300 -0.188 0.000 1.047 109 V CB -1.061 30.754 31.823 -0.013 0.000 0.649 109 V HN 0.701 nan 8.190 nan 0.000 0.447 110 E N -0.203 119.786 120.200 -0.353 0.000 2.110 110 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 110 E C 2.181 178.481 176.600 -0.500 0.000 0.988 110 E CA 1.435 57.491 56.400 -0.573 0.000 0.804 110 E CB -0.183 29.318 29.700 -0.332 0.000 0.745 110 E HN 0.633 nan 8.360 nan 0.000 0.458 111 I N 1.102 121.455 120.570 -0.363 0.000 2.208 111 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 111 I C 2.546 178.486 176.117 -0.295 0.000 1.097 111 I CA 0.880 61.999 61.300 -0.302 0.000 1.363 111 I CB -0.129 37.659 38.000 -0.353 0.000 1.051 111 I HN 0.281 nan 8.210 nan 0.000 0.413 112 L N -0.128 120.861 121.223 -0.391 0.000 2.056 112 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 112 L C 2.479 179.100 176.870 -0.415 0.000 1.078 112 L CA 1.179 55.824 54.840 -0.325 0.000 0.749 112 L CB -0.063 41.790 42.059 -0.343 0.000 0.901 112 L HN -0.024 nan 8.230 nan 0.000 0.433 113 V N 0.302 119.791 119.914 -0.708 0.000 2.343 113 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 113 V C 2.746 178.288 176.094 -0.920 0.000 1.051 113 V CA 2.209 63.861 62.300 -1.081 0.000 1.036 113 V CB -0.802 30.142 31.823 -1.465 0.000 0.654 113 V HN 0.519 nan 8.190 nan 0.000 0.451 114 R N 0.060 120.055 120.500 -0.842 0.000 2.081 114 R HA -0.224 4.116 4.340 -0.000 0.000 0.235 114 R C 2.480 178.590 176.300 -0.316 0.000 1.131 114 R CA 1.895 57.606 56.100 -0.648 0.000 0.960 114 R CB -0.215 29.870 30.300 -0.358 0.000 0.856 114 R HN 0.352 nan 8.270 nan 0.000 0.436 115 R N 0.971 121.337 120.500 -0.223 0.000 2.073 115 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 115 R C 2.199 178.407 176.300 -0.153 0.000 1.134 115 R CA 1.488 57.488 56.100 -0.167 0.000 0.952 115 R CB -0.947 29.225 30.300 -0.214 0.000 0.850 115 R HN 0.343 nan 8.270 nan 0.000 0.433 116 L N -0.086 121.038 121.223 -0.166 0.000 2.046 116 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 116 L C 1.907 178.732 176.870 -0.075 0.000 1.077 116 L CA 1.839 56.606 54.840 -0.122 0.000 0.747 116 L CB -0.234 41.759 42.059 -0.111 0.000 0.896 116 L HN 0.278 nan 8.230 nan 0.000 0.432 117 S N -0.664 114.973 115.700 -0.104 0.000 2.428 117 S HA -0.141 4.329 4.470 -0.000 0.000 0.230 117 S C 1.347 175.963 174.600 0.027 0.000 1.014 117 S CA 0.918 59.117 58.200 -0.002 0.000 0.957 117 S CB -0.196 63.001 63.200 -0.004 0.000 0.784 117 S HN 0.467 nan 8.310 nan 0.000 0.499 118 D N 1.710 122.103 120.400 -0.012 0.000 2.183 118 D HA 0.035 4.675 4.640 -0.000 0.000 0.203 118 D C 1.806 178.141 176.300 0.058 0.000 0.969 118 D CA 0.621 54.637 54.000 0.026 0.000 0.842 118 D CB -0.218 40.581 40.800 -0.002 0.000 0.957 118 D HN 0.340 nan 8.370 nan 0.000 0.484 119 I N 0.871 121.462 120.570 0.036 0.000 2.226 119 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 119 I C 2.172 178.399 176.117 0.184 0.000 1.100 119 I CA 1.111 62.467 61.300 0.094 0.000 1.374 119 I CB -0.251 37.739 38.000 -0.017 0.000 1.057 119 I HN -0.005 nan 8.210 nan 0.000 0.413 120 K N 0.329 120.775 120.400 0.077 0.000 2.002 120 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 120 K C 2.196 178.918 176.600 0.203 0.000 1.048 120 K CA 1.075 57.446 56.287 0.140 0.000 0.930 120 K CB -0.312 32.235 32.500 0.079 0.000 0.714 120 K HN 0.216 nan 8.250 nan 0.000 0.438 121 Q N 0.886 120.763 119.800 0.128 0.000 2.173 121 Q HA -0.179 4.161 4.340 -0.000 0.000 0.208 121 Q C 1.999 178.020 176.000 0.036 0.000 0.989 121 Q CA 2.110 57.962 55.803 0.081 0.000 0.872 121 Q CB -0.477 28.301 28.738 0.066 0.000 0.909 121 Q HN 0.443 nan 8.270 nan 0.000 0.420 122 G N -0.441 108.412 108.800 0.088 0.000 2.459 122 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 122 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 122 G C 1.003 175.761 174.900 -0.236 0.000 1.183 122 G CA 0.964 46.022 45.100 -0.071 0.000 0.776 122 G HN 0.429 nan 8.290 nan 0.000 0.552 123 Y N 1.083 121.355 120.300 -0.047 0.000 2.556 123 Y HA -0.020 4.530 4.550 -0.000 0.000 0.290 123 Y C 3.068 178.909 175.900 -0.099 0.000 1.149 123 Y CA 1.293 59.373 58.100 -0.034 0.000 1.329 123 Y CB -0.422 38.077 38.460 0.064 0.000 0.975 123 Y HN 0.134 nan 8.280 nan 0.000 0.561 124 T N -1.360 113.197 114.554 0.006 0.000 3.054 124 T HA -0.086 4.264 4.350 -0.000 0.000 0.259 124 T C 1.713 176.308 174.700 -0.174 0.000 1.092 124 T CA 0.931 62.994 62.100 -0.062 0.000 1.121 124 T CB 0.100 68.950 68.868 -0.031 0.000 0.912 124 T HN 0.381 nan 8.240 nan 0.000 0.489 125 Q N 0.057 119.680 119.800 -0.295 0.000 2.245 125 Q HA 0.095 4.435 4.340 -0.000 0.000 0.236 125 Q C -0.653 175.207 176.000 -0.234 0.000 0.842 125 Q CA -0.083 55.546 55.803 -0.290 0.000 0.945 125 Q CB 0.588 29.182 28.738 -0.241 0.000 1.122 125 Q HN 0.716 nan 8.270 nan 0.000 0.506 126 H N -4.643 114.387 119.070 -0.068 0.000 3.068 126 H HA 0.551 5.107 4.556 -0.000 0.000 0.342 126 H C 0.134 175.389 175.328 -0.122 0.000 1.284 126 H CA -0.417 55.583 56.048 -0.080 0.000 1.181 126 H CB 0.901 30.622 29.762 -0.068 0.000 1.898 126 H HN 0.034 nan 8.280 nan 0.000 0.540 127 G N -0.136 108.717 108.800 0.089 0.000 2.231 127 G HA2 0.145 4.105 3.960 -0.000 0.000 0.206 127 G HA3 0.145 4.105 3.960 -0.000 0.000 0.206 127 G C 1.265 176.149 174.900 -0.027 0.000 0.996 127 G CA 0.645 45.744 45.100 -0.001 0.000 0.645 127 G HN 1.957 nan 8.290 nan 0.000 0.498 128 G N -0.186 108.605 108.800 -0.013 0.000 2.233 128 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.270 128 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.270 128 G C 0.418 175.318 174.900 -0.001 0.000 1.011 128 G CA 1.138 46.236 45.100 -0.004 0.000 0.762 128 G HN 1.302 nan 8.290 nan 0.000 0.511 129 L N -0.610 120.609 121.223 -0.007 0.000 2.352 129 L HA 0.608 4.948 4.340 -0.000 0.000 0.269 129 L C 1.323 178.230 176.870 0.061 0.000 1.034 129 L CA -1.387 53.470 54.840 0.028 0.000 0.806 129 L CB 1.179 43.265 42.059 0.045 0.000 1.244 129 L HN 0.420 nan 8.230 nan 0.000 0.447 130 R N 0.773 121.294 120.500 0.036 0.000 2.582 130 R HA 0.456 4.796 4.340 -0.000 0.000 0.271 130 R C -2.640 173.646 176.300 -0.024 0.000 1.078 130 R CA -1.366 54.740 56.100 0.009 0.000 1.127 130 R CB -0.103 30.183 30.300 -0.023 0.000 1.038 130 R HN 0.223 nan 8.270 nan 0.000 0.500 131 P HA 0.076 nan 4.420 nan 0.000 0.274 131 P C -1.006 176.195 177.300 -0.164 0.000 1.256 131 P CA -0.302 62.786 63.100 -0.021 0.000 0.795 131 P CB 0.323 32.055 31.700 0.054 0.000 1.038 132 F N -0.213 119.651 119.950 -0.143 0.000 2.438 132 F HA 0.335 4.862 4.527 -0.000 0.000 0.356 132 F C 1.645 177.379 175.800 -0.110 0.000 1.099 132 F CA 0.104 58.011 58.000 -0.154 0.000 1.185 132 F CB -0.013 38.870 39.000 -0.194 0.000 1.115 132 F HN 0.225 nan 8.300 nan 0.000 0.526 133 G N 3.473 112.299 108.800 0.043 0.000 3.213 133 G HA2 0.445 4.405 3.960 -0.000 0.000 0.263 133 G HA3 0.445 4.405 3.960 -0.000 0.000 0.263 133 G C -0.816 174.054 174.900 -0.048 0.000 0.829 133 G CA -0.078 45.025 45.100 0.004 0.000 1.983 133 G HN 0.449 nan 8.290 nan 0.000 0.616 134 V N -0.031 119.824 119.914 -0.099 0.000 3.012 134 V HA 0.616 4.736 4.120 -0.000 0.000 0.307 134 V C -0.413 175.453 176.094 -0.379 0.000 1.166 134 V CA -0.826 61.296 62.300 -0.297 0.000 0.974 134 V CB 2.406 33.950 31.823 -0.465 0.000 1.040 134 V HN 0.356 nan 8.190 nan 0.000 0.428 135 S N 2.589 118.007 115.700 -0.470 0.000 2.538 135 S HA 0.833 5.303 4.470 -0.000 0.000 0.288 135 S C -1.211 173.094 174.600 -0.493 0.000 1.108 135 S CA -0.375 57.615 58.200 -0.350 0.000 0.971 135 S CB 1.351 64.451 63.200 -0.168 0.000 1.041 135 S HN 0.473 nan 8.310 nan 0.000 0.483 136 F N 1.701 121.558 119.950 -0.154 0.000 2.522 136 F HA 0.620 5.147 4.527 0.000 0.000 0.324 136 F C -0.064 175.545 175.800 -0.318 0.000 1.077 136 F CA -0.922 56.866 58.000 -0.352 0.000 0.944 136 F CB 1.364 39.903 39.000 -0.768 0.000 1.175 136 F HN 0.297 nan 8.300 nan 0.000 0.468 137 I N 3.189 123.709 120.570 -0.084 0.000 2.420 137 I HA 0.237 4.407 4.170 -0.000 0.000 0.282 137 I C -1.320 174.773 176.117 -0.039 0.000 1.019 137 I CA -0.687 60.608 61.300 -0.009 0.000 1.130 137 I CB 0.915 38.900 38.000 -0.025 0.000 1.262 137 I HN 0.448 nan 8.210 nan 0.000 0.454 138 Y N 4.923 125.326 120.300 0.172 0.000 2.327 138 Y HA 0.592 5.142 4.550 -0.000 0.000 0.336 138 Y C 0.551 176.538 175.900 0.144 0.000 1.035 138 Y CA -0.841 57.334 58.100 0.125 0.000 1.165 138 Y CB 1.318 39.843 38.460 0.108 0.000 1.181 138 Y HN 0.552 nan 8.280 nan 0.000 0.494 139 A N 3.043 126.002 122.820 0.231 0.000 2.431 139 A HA 0.786 5.106 4.320 -0.000 0.000 0.318 139 A C 0.132 177.828 177.584 0.186 0.000 1.330 139 A CA -0.075 52.070 52.037 0.181 0.000 0.804 139 A CB -0.092 18.965 19.000 0.094 0.000 1.135 139 A HN 0.886 nan 8.150 nan 0.000 0.483 140 G N -0.020 108.909 108.800 0.216 0.000 2.798 140 G HA2 0.603 4.563 3.960 -0.000 0.000 0.286 140 G HA3 0.603 4.563 3.960 -0.000 0.000 0.286 140 G C -1.783 173.248 174.900 0.218 0.000 1.389 140 G CA -0.612 44.602 45.100 0.190 0.000 0.894 140 G HN 0.928 nan 8.290 nan 0.000 0.488 141 Y N 0.742 121.051 120.300 0.014 0.000 2.457 141 Y HA 0.576 5.126 4.550 -0.000 0.000 0.343 141 Y C -1.434 174.414 175.900 -0.085 0.000 0.994 141 Y CA -1.041 56.996 58.100 -0.105 0.000 1.031 141 Y CB 2.191 40.471 38.460 -0.301 0.000 1.246 141 Y HN 0.878 nan 8.280 nan 0.000 0.449 142 D N 1.672 121.503 120.400 -0.947 0.000 2.579 142 D HA 0.211 4.851 4.640 -0.000 0.000 0.257 142 D C -0.705 175.060 176.300 -0.891 0.000 1.176 142 D CA -0.635 52.990 54.000 -0.625 0.000 0.914 142 D CB 1.112 41.757 40.800 -0.258 0.000 1.431 142 D HN 0.429 nan 8.370 nan 0.000 0.454 143 D N -0.728 119.444 120.400 -0.381 0.000 2.319 143 D HA -0.032 4.608 4.640 -0.000 0.000 0.230 143 D C 0.701 176.878 176.300 -0.205 0.000 1.094 143 D CA -0.099 53.759 54.000 -0.236 0.000 0.856 143 D CB 0.011 40.781 40.800 -0.049 0.000 0.915 143 D HN 0.388 nan 8.370 nan 0.000 0.517 144 R N -0.259 120.102 120.500 -0.231 0.000 2.472 144 R HA 0.325 4.665 4.340 -0.000 0.000 0.279 144 R C 0.324 176.368 176.300 -0.427 0.000 0.953 144 R CA 0.174 56.112 56.100 -0.270 0.000 1.088 144 R CB 0.613 30.793 30.300 -0.201 0.000 1.197 144 R HN 0.265 nan 8.270 nan 0.000 0.536 145 G N -0.669 107.973 108.800 -0.265 0.000 3.000 145 G HA2 0.166 4.126 3.960 -0.000 0.000 0.170 145 G HA3 0.166 4.126 3.960 -0.000 0.000 0.170 145 G C -1.437 173.285 174.900 -0.297 0.000 1.160 145 G CA -0.578 44.257 45.100 -0.442 0.000 0.945 145 G HN 0.057 nan 8.290 nan 0.000 0.593 146 Y N 1.660 122.071 120.300 0.184 0.000 2.526 146 Y HA 0.461 5.011 4.550 0.000 0.000 0.330 146 Y C 0.911 176.856 175.900 0.075 0.000 1.156 146 Y CA 0.626 58.841 58.100 0.192 0.000 1.419 146 Y CB 0.664 39.243 38.460 0.199 0.000 1.250 146 Y HN 0.234 nan 8.280 nan 0.000 0.540 147 Q N 2.375 122.296 119.800 0.201 0.000 2.389 147 Q HA 0.643 4.983 4.340 -0.000 0.000 0.277 147 Q C -1.889 174.124 176.000 0.022 0.000 1.082 147 Q CA -1.208 54.606 55.803 0.019 0.000 0.810 147 Q CB 2.943 31.702 28.738 0.034 0.000 1.374 147 Q HN 0.498 nan 8.270 nan 0.000 0.422 148 L N 2.027 123.145 121.223 -0.175 0.000 2.406 148 L HA 0.561 4.901 4.340 -0.000 0.000 0.272 148 L C -1.993 174.805 176.870 -0.119 0.000 0.980 148 L CA -0.204 54.626 54.840 -0.017 0.000 0.831 148 L CB 1.210 43.291 42.059 0.036 0.000 1.253 148 L HN 0.587 nan 8.230 nan 0.000 0.406 149 Y N 1.759 122.235 120.300 0.294 0.000 2.602 149 Y HA 0.788 5.338 4.550 -0.000 0.000 0.342 149 Y C 0.132 176.349 175.900 0.528 0.000 1.029 149 Y CA -0.761 57.576 58.100 0.395 0.000 1.080 149 Y CB 2.620 41.248 38.460 0.279 0.000 1.284 149 Y HN 0.453 nan 8.280 nan 0.000 0.485 150 T N 1.452 116.462 114.554 0.760 0.000 2.952 150 T HA 0.608 4.958 4.350 -0.000 0.000 0.305 150 T C -1.484 173.559 174.700 0.572 0.000 1.064 150 T CA -0.723 61.706 62.100 0.549 0.000 1.008 150 T CB 0.664 69.757 68.868 0.374 0.000 1.078 150 T HN 0.717 nan 8.240 nan 0.000 0.459 151 S N 3.308 119.298 115.700 0.483 0.000 2.549 151 S HA 0.842 5.312 4.470 -0.000 0.000 0.280 151 S C -0.740 174.000 174.600 0.232 0.000 1.109 151 S CA -0.954 57.504 58.200 0.430 0.000 0.905 151 S CB 1.660 65.199 63.200 0.565 0.000 1.081 151 S HN 0.893 nan 8.310 nan 0.000 0.477 152 N N 0.155 118.958 118.700 0.172 0.000 2.761 152 N HA 0.657 5.397 4.740 -0.000 0.000 0.283 152 N C -2.735 172.815 175.510 0.067 0.000 1.377 152 N CA -2.167 50.925 53.050 0.069 0.000 0.791 152 N CB 0.039 38.560 38.487 0.056 0.000 1.540 152 N HN 0.231 nan 8.380 nan 0.000 0.539 153 P HA -0.220 nan 4.420 nan 0.000 0.218 153 P C 0.932 178.278 177.300 0.077 0.000 1.146 153 P CA 1.889 65.024 63.100 0.059 0.000 0.820 153 P CB -0.002 31.721 31.700 0.039 0.000 0.778 154 S N -2.063 113.678 115.700 0.069 0.000 2.453 154 S HA 0.081 4.551 4.470 -0.000 0.000 0.231 154 S C 1.728 176.380 174.600 0.087 0.000 1.005 154 S CA 0.953 59.193 58.200 0.066 0.000 0.949 154 S CB -1.219 62.016 63.200 0.058 0.000 0.774 154 S HN 0.296 nan 8.310 nan 0.000 0.510 155 G N 1.124 109.993 108.800 0.114 0.000 2.144 155 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 155 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 155 G C -0.187 174.820 174.900 0.178 0.000 0.988 155 G CA 0.049 45.228 45.100 0.133 0.000 0.659 155 G HN 0.709 nan 8.290 nan 0.000 0.522 156 N N -0.236 118.569 118.700 0.175 0.000 2.492 156 N HA 0.700 5.440 4.740 -0.000 0.000 0.289 156 N C -0.333 175.352 175.510 0.292 0.000 1.133 156 N CA -0.594 52.565 53.050 0.181 0.000 0.961 156 N CB 0.853 39.400 38.487 0.099 0.000 1.186 156 N HN 0.523 nan 8.380 nan 0.000 0.493 157 Y N -1.028 119.335 120.300 0.105 0.000 2.562 157 Y HA 0.611 5.161 4.550 -0.000 0.000 0.345 157 Y C -1.110 174.879 175.900 0.149 0.000 1.045 157 Y CA -0.894 57.305 58.100 0.164 0.000 1.028 157 Y CB 1.312 39.840 38.460 0.113 0.000 1.297 157 Y HN 0.465 nan 8.280 nan 0.000 0.463 158 T N -0.588 114.100 114.554 0.223 0.000 2.843 158 T HA 0.773 5.123 4.350 -0.000 0.000 0.302 158 T C -0.353 174.360 174.700 0.022 0.000 1.232 158 T CA -0.500 61.580 62.100 -0.033 0.000 1.009 158 T CB 1.290 70.045 68.868 -0.190 0.000 1.254 158 T HN 1.350 nan 8.240 nan 0.000 0.504 159 G N -0.605 107.980 108.800 -0.358 0.000 2.412 159 G HA2 0.622 4.582 3.960 -0.000 0.000 0.318 159 G HA3 0.622 4.582 3.960 -0.000 0.000 0.318 159 G C -1.753 172.672 174.900 -0.792 0.000 1.146 159 G CA -0.946 43.850 45.100 -0.505 0.000 0.882 159 G HN 0.683 nan 8.290 nan 0.000 0.501 160 W N -0.344 120.839 121.300 -0.195 0.000 3.062 160 W HA 0.512 5.172 4.660 -0.000 0.000 0.336 160 W C 0.844 177.253 176.519 -0.184 0.000 1.224 160 W CA -0.871 56.381 57.345 -0.155 0.000 1.159 160 W CB 2.172 31.559 29.460 -0.120 0.000 1.454 160 W HN 0.467 nan 8.180 nan 0.000 0.569 161 K N 1.016 121.438 120.400 0.037 0.000 2.168 161 K HA 0.508 4.828 4.320 -0.000 0.000 0.201 161 K C 0.307 176.696 176.600 -0.351 0.000 1.049 161 K CA 0.638 56.818 56.287 -0.177 0.000 0.974 161 K CB 0.552 32.876 32.500 -0.294 0.000 0.792 161 K HN 0.307 nan 8.250 nan 0.000 0.463 162 A N 1.150 123.789 122.820 -0.302 0.000 2.520 162 A HA 0.664 4.984 4.320 -0.000 0.000 0.298 162 A C -1.550 175.919 177.584 -0.192 0.000 1.051 162 A CA -0.552 51.312 52.037 -0.289 0.000 0.690 162 A CB 1.717 20.449 19.000 -0.447 0.000 1.281 162 A HN 0.040 nan 8.150 nan 0.000 0.402 163 I N 0.753 121.173 120.570 -0.250 0.000 2.842 163 I HA 0.628 4.798 4.170 -0.000 0.000 0.296 163 I C -0.697 175.221 176.117 -0.332 0.000 1.538 163 I CA 0.009 61.038 61.300 -0.452 0.000 0.994 163 I CB 2.237 39.718 38.000 -0.866 0.000 1.372 163 I HN 1.189 nan 8.210 nan 0.000 0.478 164 S N 4.840 120.333 115.700 -0.346 0.000 2.595 164 S HA 0.980 5.450 4.470 -0.000 0.000 0.281 164 S C -0.823 173.636 174.600 -0.234 0.000 1.117 164 S CA -0.499 57.562 58.200 -0.233 0.000 0.873 164 S CB 2.138 65.235 63.200 -0.172 0.000 1.108 164 S HN 1.168 nan 8.310 nan 0.000 0.477 165 V N -1.926 117.885 119.914 -0.171 0.000 3.159 165 V HA 1.035 5.155 4.120 -0.000 0.000 0.308 165 V C 0.573 176.597 176.094 -0.117 0.000 1.190 165 V CA 0.077 62.288 62.300 -0.149 0.000 1.037 165 V CB 0.680 32.420 31.823 -0.138 0.000 1.060 165 V HN 2.347 nan 8.190 nan 0.000 0.437 166 G N 0.807 109.541 108.800 -0.110 0.000 2.443 166 G HA2 0.410 4.370 3.960 -0.000 0.000 0.209 166 G HA3 0.410 4.370 3.960 -0.000 0.000 0.209 166 G C 0.167 175.009 174.900 -0.096 0.000 1.176 166 G CA -0.074 44.970 45.100 -0.094 0.000 1.074 166 G HN 2.373 nan 8.290 nan 0.000 0.577 167 A N -0.208 122.566 122.820 -0.076 0.000 2.322 167 A HA 0.617 4.937 4.320 -0.000 0.000 0.269 167 A C 1.011 178.558 177.584 -0.062 0.000 1.094 167 A CA 0.890 52.885 52.037 -0.070 0.000 0.807 167 A CB -0.013 18.967 19.000 -0.034 0.000 1.047 167 A HN 1.884 nan 8.150 nan 0.000 0.487 168 N N 0.273 118.939 118.700 -0.056 0.000 2.725 168 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 168 N C 1.013 176.487 175.510 -0.060 0.000 1.031 168 N CA 1.380 54.401 53.050 -0.047 0.000 0.720 168 N CB -1.726 36.741 38.487 -0.032 0.000 0.930 168 N HN 1.007 nan 8.380 nan 0.000 0.543 169 T N -4.833 109.675 114.554 -0.076 0.000 2.857 169 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 169 T C 1.842 176.492 174.700 -0.083 0.000 1.048 169 T CA 1.416 63.459 62.100 -0.095 0.000 1.139 169 T CB -0.078 68.719 68.868 -0.118 0.000 0.874 169 T HN 0.247 nan 8.240 nan 0.000 0.455 170 S N 1.524 117.186 115.700 -0.063 0.000 2.370 170 S HA -0.034 4.436 4.470 -0.000 0.000 0.226 170 S C 2.424 177.001 174.600 -0.038 0.000 1.033 170 S CA 1.384 59.556 58.200 -0.047 0.000 1.011 170 S CB -0.942 62.238 63.200 -0.033 0.000 0.852 170 S HN 0.733 nan 8.310 nan 0.000 0.457 171 A N 1.257 124.056 122.820 -0.035 0.000 1.873 171 A HA 0.255 4.575 4.320 -0.000 0.000 0.215 171 A C 2.478 180.044 177.584 -0.030 0.000 1.186 171 A CA 1.792 53.814 52.037 -0.025 0.000 0.616 171 A CB -1.417 17.570 19.000 -0.021 0.000 0.823 171 A HN 0.741 nan 8.150 nan 0.000 0.442 172 A N -1.263 121.531 122.820 -0.044 0.000 1.902 172 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 172 A C 2.152 179.701 177.584 -0.059 0.000 1.181 172 A CA 2.116 54.123 52.037 -0.050 0.000 0.623 172 A CB -0.513 18.446 19.000 -0.068 0.000 0.818 172 A HN 0.482 nan 8.150 nan 0.000 0.443 173 Q N -0.493 119.262 119.800 -0.076 0.000 2.050 173 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 173 Q C 2.165 178.143 176.000 -0.036 0.000 0.980 173 Q CA 2.372 58.126 55.803 -0.081 0.000 0.840 173 Q CB -0.920 27.758 28.738 -0.100 0.000 0.898 173 Q HN 0.616 nan 8.270 nan 0.000 0.424 174 T N 0.772 115.313 114.554 -0.022 0.000 2.684 174 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 174 T C 1.711 176.415 174.700 0.007 0.000 1.036 174 T CA 1.370 63.468 62.100 -0.002 0.000 1.148 174 T CB -0.314 68.553 68.868 -0.002 0.000 0.863 174 T HN 0.224 nan 8.240 nan 0.000 0.436 175 L N 0.337 121.561 121.223 0.002 0.000 2.079 175 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 175 L C 2.463 179.348 176.870 0.025 0.000 1.081 175 L CA 1.153 56.000 54.840 0.012 0.000 0.752 175 L CB -0.652 41.410 42.059 0.005 0.000 0.896 175 L HN 0.276 nan 8.230 nan 0.000 0.433 176 L N -0.778 120.455 121.223 0.016 0.000 2.044 176 L HA -0.201 4.139 4.340 -0.000 0.000 0.205 176 L C 2.578 179.494 176.870 0.078 0.000 1.075 176 L CA 1.102 55.963 54.840 0.034 0.000 0.747 176 L CB -0.461 41.583 42.059 -0.024 0.000 0.903 176 L HN 0.297 nan 8.230 nan 0.000 0.435 177 Q N -0.352 119.480 119.800 0.052 0.000 2.439 177 Q HA -0.167 4.173 4.340 -0.000 0.000 0.211 177 Q C 2.120 178.170 176.000 0.082 0.000 0.978 177 Q CA 1.031 56.881 55.803 0.077 0.000 0.897 177 Q CB 0.147 28.916 28.738 0.051 0.000 0.956 177 Q HN 0.497 nan 8.270 nan 0.000 0.483 178 M N -0.825 118.815 119.600 0.067 0.000 2.447 178 M HA -0.028 4.452 4.480 -0.000 0.000 0.266 178 M C 0.317 176.652 176.300 0.059 0.000 1.120 178 M CA 0.896 56.228 55.300 0.053 0.000 1.166 178 M CB 0.748 33.369 32.600 0.036 0.000 1.349 178 M HN 0.057 nan 8.290 nan 0.000 0.463 179 D N -1.095 119.351 120.400 0.077 0.000 2.469 179 D HA 0.058 4.698 4.640 -0.000 0.000 0.215 179 D C -0.699 175.658 176.300 0.096 0.000 1.154 179 D CA -0.025 54.016 54.000 0.068 0.000 0.832 179 D CB 0.418 41.250 40.800 0.054 0.000 1.008 179 D HN 0.198 nan 8.370 nan 0.000 0.506 180 Y N 3.397 123.706 120.300 0.016 0.000 2.335 180 Y HA 0.198 4.748 4.550 -0.000 0.000 0.331 180 Y C -0.029 175.883 175.900 0.018 0.000 1.094 180 Y CA -0.672 57.439 58.100 0.018 0.000 1.253 180 Y CB 0.535 39.010 38.460 0.025 0.000 1.203 180 Y HN -0.223 nan 8.280 nan 0.000 0.508 181 K N 3.792 123.735 120.400 -0.761 0.000 2.397 181 K HA 0.375 4.695 4.320 -0.000 0.000 0.253 181 K C -0.390 175.727 176.600 -0.804 0.000 0.932 181 K CA -0.835 55.093 56.287 -0.598 0.000 0.795 181 K CB 2.019 34.360 32.500 -0.265 0.000 1.159 181 K HN 0.423 nan 8.250 nan 0.000 0.424 182 D N 2.194 122.280 120.400 -0.524 0.000 2.133 182 D HA -0.249 4.391 4.640 -0.000 0.000 0.192 182 D C 0.763 176.961 176.300 -0.171 0.000 1.001 182 D CA 2.330 56.166 54.000 -0.274 0.000 0.844 182 D CB -0.295 40.457 40.800 -0.080 0.000 0.944 182 D HN 0.885 nan 8.370 nan 0.000 0.447 183 D N -0.716 119.599 120.400 -0.141 0.000 2.358 183 D HA -0.067 4.573 4.640 -0.000 0.000 0.241 183 D C 0.628 176.879 176.300 -0.083 0.000 1.094 183 D CA 0.014 53.966 54.000 -0.080 0.000 0.907 183 D CB -0.474 40.291 40.800 -0.058 0.000 0.893 183 D HN 0.182 nan 8.370 nan 0.000 0.528 184 M N 0.348 119.869 119.600 -0.132 0.000 2.245 184 M HA 0.027 4.507 4.480 -0.000 0.000 0.312 184 M C 0.718 177.002 176.300 -0.027 0.000 1.070 184 M CA 0.442 55.691 55.300 -0.084 0.000 1.162 184 M CB 0.689 33.235 32.600 -0.090 0.000 1.448 184 M HN -0.044 nan 8.290 nan 0.000 0.446 185 K N 1.170 121.564 120.400 -0.009 0.000 2.281 185 K HA 0.314 4.634 4.320 -0.000 0.000 0.242 185 K C 0.422 177.031 176.600 0.015 0.000 0.971 185 K CA -0.446 55.841 56.287 0.000 0.000 0.834 185 K CB 1.763 34.265 32.500 0.005 0.000 1.181 185 K HN 0.524 nan 8.250 nan 0.000 0.435 186 V N 2.304 122.224 119.914 0.009 0.000 2.250 186 V HA -0.327 3.793 4.120 -0.000 0.000 0.250 186 V C 1.309 177.447 176.094 0.072 0.000 1.060 186 V CA 2.595 64.913 62.300 0.031 0.000 1.030 186 V CB -0.508 31.334 31.823 0.032 0.000 0.643 186 V HN 0.769 nan 8.190 nan 0.000 0.445 187 D N -0.383 120.058 120.400 0.069 0.000 2.178 187 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 187 D C 1.801 178.141 176.300 0.067 0.000 0.980 187 D CA 1.182 55.229 54.000 0.078 0.000 0.842 187 D CB -0.322 40.513 40.800 0.058 0.000 0.948 187 D HN 0.466 nan 8.370 nan 0.000 0.472 188 D N 0.421 120.851 120.400 0.051 0.000 2.084 188 D HA -0.104 4.536 4.640 -0.000 0.000 0.194 188 D C 2.137 178.478 176.300 0.070 0.000 0.990 188 D CA 1.458 55.485 54.000 0.045 0.000 0.826 188 D CB -0.553 40.262 40.800 0.024 0.000 0.971 188 D HN 0.188 nan 8.370 nan 0.000 0.453 189 A N 0.821 123.692 122.820 0.084 0.000 1.908 189 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 189 A C 2.399 180.058 177.584 0.125 0.000 1.181 189 A CA 1.003 53.104 52.037 0.107 0.000 0.627 189 A CB -0.818 18.239 19.000 0.095 0.000 0.818 189 A HN 0.214 nan 8.150 nan 0.000 0.445 190 I N -0.848 119.814 120.570 0.154 0.000 2.208 190 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 190 I C 2.608 178.825 176.117 0.167 0.000 1.097 190 I CA 1.970 63.418 61.300 0.247 0.000 1.363 190 I CB -0.343 37.785 38.000 0.214 0.000 1.051 190 I HN 0.530 nan 8.210 nan 0.000 0.413 191 E N 1.128 121.384 120.200 0.094 0.000 2.028 191 E HA -0.216 4.134 4.350 -0.000 0.000 0.190 191 E C 2.393 179.032 176.600 0.066 0.000 0.984 191 E CA 0.831 57.265 56.400 0.057 0.000 0.800 191 E CB -0.029 29.695 29.700 0.039 0.000 0.758 191 E HN 0.392 nan 8.360 nan 0.000 0.448 192 L N 0.486 121.753 121.223 0.074 0.000 2.043 192 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 192 L C 2.394 179.307 176.870 0.071 0.000 1.075 192 L CA 1.544 56.427 54.840 0.072 0.000 0.752 192 L CB -0.382 41.733 42.059 0.094 0.000 0.891 192 L HN 0.241 nan 8.230 nan 0.000 0.432 193 A N 0.128 123.005 122.820 0.095 0.000 1.834 193 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 193 A C 2.122 179.771 177.584 0.108 0.000 1.203 193 A CA 1.995 54.092 52.037 0.100 0.000 0.621 193 A CB -1.054 18.043 19.000 0.161 0.000 0.841 193 A HN 0.464 nan 8.150 nan 0.000 0.446 194 L N -0.656 120.649 121.223 0.137 0.000 2.021 194 L HA -0.272 4.068 4.340 -0.000 0.000 0.215 194 L C 2.684 179.580 176.870 0.044 0.000 1.074 194 L CA 1.826 56.715 54.840 0.081 0.000 0.760 194 L CB -0.622 41.443 42.059 0.010 0.000 0.889 194 L HN 0.363 nan 8.230 nan 0.000 0.433 195 K N -0.414 120.009 120.400 0.038 0.000 2.026 195 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 195 K C 2.065 178.679 176.600 0.022 0.000 1.048 195 K CA 1.844 58.147 56.287 0.026 0.000 0.929 195 K CB -0.888 31.627 32.500 0.026 0.000 0.713 195 K HN 0.340 nan 8.250 nan 0.000 0.439 196 T N 2.803 117.372 114.554 0.025 0.000 2.684 196 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 196 T C 2.141 176.845 174.700 0.005 0.000 1.036 196 T CA 1.188 63.295 62.100 0.012 0.000 1.148 196 T CB -0.327 68.543 68.868 0.004 0.000 0.863 196 T HN 0.092 nan 8.240 nan 0.000 0.436 197 L N 0.649 121.880 121.223 0.012 0.000 1.989 197 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 197 L C 2.902 179.776 176.870 0.007 0.000 1.071 197 L CA 1.209 56.053 54.840 0.007 0.000 0.749 197 L CB -0.717 41.355 42.059 0.022 0.000 0.890 197 L HN 0.242 nan 8.230 nan 0.000 0.431 198 S N -0.683 115.024 115.700 0.012 0.000 2.428 198 S HA -0.241 4.229 4.470 -0.000 0.000 0.240 198 S C 1.824 176.427 174.600 0.005 0.000 1.036 198 S CA 1.595 59.800 58.200 0.009 0.000 1.009 198 S CB -0.102 63.105 63.200 0.011 0.000 0.803 198 S HN 0.354 nan 8.310 nan 0.000 0.486 199 K N 0.093 120.496 120.400 0.004 0.000 2.334 199 K HA 0.069 4.389 4.320 -0.000 0.000 0.195 199 K C 1.094 177.693 176.600 -0.002 0.000 1.045 199 K CA 0.660 56.948 56.287 0.002 0.000 1.004 199 K CB 0.363 32.864 32.500 0.003 0.000 0.837 199 K HN 0.487 nan 8.250 nan 0.000 0.510 203 D N 0.760 121.158 120.400 -0.004 0.000 2.339 203 D HA 0.130 4.770 4.640 -0.000 0.000 0.217 203 D C 1.368 177.666 176.300 -0.003 0.000 1.050 203 D CA 0.499 54.498 54.000 -0.001 0.000 0.856 203 D CB 0.606 41.407 40.800 0.003 0.000 0.922 203 D HN 0.315 nan 8.370 nan 0.000 0.518 204 S N 0.297 115.994 115.700 -0.005 0.000 2.349 204 S HA 0.157 4.627 4.470 -0.000 0.000 0.167 204 S C 0.454 175.052 174.600 -0.004 0.000 1.027 204 S CA -0.047 58.148 58.200 -0.007 0.000 1.284 204 S CB 0.551 63.744 63.200 -0.011 0.000 0.774 204 S HN 0.069 nan 8.310 nan 0.000 0.448 205 L N 2.910 124.137 121.223 0.008 0.000 2.492 205 L HA 0.407 4.747 4.340 -0.000 0.000 0.258 205 L C -0.586 176.296 176.870 0.020 0.000 1.028 205 L CA -0.062 54.783 54.840 0.008 0.000 0.900 205 L CB 0.680 42.746 42.059 0.012 0.000 1.191 205 L HN 0.420 nan 8.230 nan 0.000 0.459 206 T N -0.514 114.044 114.554 0.007 0.000 2.918 206 T HA 0.234 4.584 4.350 -0.000 0.000 0.283 206 T C 1.195 175.898 174.700 0.005 0.000 1.001 206 T CA 0.022 62.140 62.100 0.031 0.000 1.041 206 T CB 0.715 69.570 68.868 -0.022 0.000 1.028 206 T HN 0.476 nan 8.240 nan 0.000 0.511 207 Y N 1.154 121.451 120.300 -0.004 0.000 2.224 207 Y HA -0.112 4.438 4.550 -0.000 0.000 0.289 207 Y C 1.912 177.818 175.900 0.011 0.000 1.146 207 Y CA 1.481 59.582 58.100 0.001 0.000 1.182 207 Y CB -1.142 37.319 38.460 0.003 0.000 0.983 207 Y HN 0.690 nan 8.280 nan 0.000 0.524 208 D N 0.910 120.591 120.400 -1.198 0.000 2.384 208 D HA -0.193 4.447 4.640 -0.000 0.000 0.222 208 D C 1.050 177.162 176.300 -0.312 0.000 0.976 208 D CA 0.891 54.414 54.000 -0.796 0.000 0.915 208 D CB -0.382 39.944 40.800 -0.790 0.000 0.896 208 D HN 0.531 nan 8.370 nan 0.000 0.523 209 R N -0.409 119.965 120.500 -0.211 0.000 2.577 209 R HA 0.415 4.755 4.340 -0.000 0.000 0.344 209 R C -0.118 176.151 176.300 -0.052 0.000 1.037 209 R CA -0.194 55.843 56.100 -0.105 0.000 1.102 209 R CB 0.835 31.085 30.300 -0.083 0.000 1.313 209 R HN 0.112 nan 8.270 nan 0.000 0.561 210 L N 0.026 121.229 121.223 -0.032 0.000 2.350 210 L HA 0.504 4.844 4.340 -0.000 0.000 0.260 210 L C -0.508 176.391 176.870 0.048 0.000 1.015 210 L CA -0.883 53.972 54.840 0.025 0.000 0.821 210 L CB 2.572 44.671 42.059 0.067 0.000 1.370 210 L HN -0.022 nan 8.230 nan 0.000 0.416 211 E N 1.100 121.334 120.200 0.057 0.000 2.256 211 E HA 0.519 4.869 4.350 -0.000 0.000 0.268 211 E C -1.825 174.808 176.600 0.055 0.000 0.877 211 E CA -0.525 55.899 56.400 0.040 0.000 0.757 211 E CB 3.148 32.825 29.700 -0.037 0.000 1.183 211 E HN 0.219 nan 8.360 nan 0.000 0.418 212 F N 1.359 121.199 119.950 -0.185 0.000 2.578 212 F HA 0.695 5.222 4.527 -0.000 0.000 0.311 212 F C -1.047 174.484 175.800 -0.448 0.000 1.094 212 F CA -0.381 57.362 58.000 -0.428 0.000 0.923 212 F CB 1.974 40.517 39.000 -0.763 0.000 1.230 212 F HN 0.546 nan 8.300 nan 0.000 0.450 213 A N 1.882 124.330 122.820 -0.620 0.000 2.574 213 A HA 0.775 5.095 4.320 -0.000 0.000 0.297 213 A C -1.156 176.307 177.584 -0.201 0.000 1.062 213 A CA -0.424 51.481 52.037 -0.219 0.000 0.686 213 A CB 1.570 20.492 19.000 -0.129 0.000 1.285 213 A HN 0.805 nan 8.150 nan 0.000 0.403 214 T N -1.194 113.420 114.554 0.099 0.000 2.912 214 T HA 0.674 5.024 4.350 -0.000 0.000 0.299 214 T C -1.082 173.671 174.700 0.089 0.000 1.052 214 T CA -0.397 61.771 62.100 0.113 0.000 0.996 214 T CB 1.088 70.135 68.868 0.298 0.000 1.070 214 T HN 0.435 nan 8.240 nan 0.000 0.465 215 I N 2.600 123.228 120.570 0.096 0.000 2.460 215 I HA 0.477 4.647 4.170 -0.000 0.000 0.277 215 I C 0.672 176.924 176.117 0.225 0.000 1.057 215 I CA -0.307 61.085 61.300 0.152 0.000 1.179 215 I CB 0.702 38.840 38.000 0.231 0.000 1.329 215 I HN 0.592 nan 8.210 nan 0.000 0.478 216 R N 2.504 123.120 120.500 0.194 0.000 3.287 216 R HA 0.829 5.169 4.340 -0.000 0.000 0.221 216 R C 0.721 177.142 176.300 0.202 0.000 1.684 216 R CA -0.260 55.954 56.100 0.191 0.000 0.976 216 R CB 0.761 31.151 30.300 0.149 0.000 2.102 216 R HN 0.451 nan 8.270 nan 0.000 0.541 217 A N -0.108 122.723 122.820 0.018 0.000 1.988 217 A HA 0.055 4.375 4.320 -0.000 0.000 0.198 217 A C 1.151 178.736 177.584 0.001 0.000 1.507 217 A CA 0.225 52.269 52.037 0.013 0.000 0.901 217 A CB -0.337 18.672 19.000 0.016 0.000 1.007 217 A HN 0.738 nan 8.150 nan 0.000 0.502 218 N N 0.426 119.121 118.700 -0.008 0.000 2.523 218 N HA 0.010 4.750 4.740 -0.000 0.000 0.208 218 N C 0.569 176.064 175.510 -0.026 0.000 1.313 218 N CA 0.796 53.836 53.050 -0.017 0.000 0.853 218 N CB -0.131 38.343 38.487 -0.023 0.000 1.090 218 N HN 0.582 nan 8.380 nan 0.000 0.463 219 E N -0.537 119.650 120.200 -0.022 0.000 3.228 219 E HA -0.355 3.995 4.350 -0.000 0.000 0.299 219 E C -1.179 175.394 176.600 -0.045 0.000 1.446 219 E CA 1.578 57.958 56.400 -0.033 0.000 1.835 219 E CB -0.638 29.064 29.700 0.002 0.000 1.933 219 E HN 0.359 nan 8.360 nan 0.000 0.511 220 Y N 0.229 120.526 120.300 -0.005 0.000 2.452 220 Y HA 0.275 4.825 4.550 -0.000 0.000 0.323 220 Y C -1.534 174.407 175.900 0.069 0.000 1.244 220 Y CA -0.716 57.401 58.100 0.029 0.000 1.158 220 Y CB 0.925 39.398 38.460 0.023 0.000 1.332 220 Y HN 0.379 nan 8.280 nan 0.000 0.456 221 Q N 5.455 124.937 119.800 -0.529 0.000 2.256 221 Q HA 0.394 4.734 4.340 -0.000 0.000 0.257 221 Q C -1.351 174.123 176.000 -0.878 0.000 0.936 221 Q CA -0.941 54.589 55.803 -0.455 0.000 0.903 221 Q CB 2.228 30.842 28.738 -0.207 0.000 1.263 221 Q HN 0.520 nan 8.270 nan 0.000 0.440 222 K N 3.796 123.941 120.400 -0.425 0.000 2.613 222 K HA 0.389 4.709 4.320 -0.000 0.000 0.248 222 K C -1.334 175.349 176.600 0.139 0.000 0.959 222 K CA -0.355 55.789 56.287 -0.238 0.000 0.855 222 K CB 0.927 33.365 32.500 -0.103 0.000 1.143 222 K HN 0.595 nan 8.250 nan 0.000 0.437 223 I N 5.963 126.605 120.570 0.121 0.000 2.297 223 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 223 I C -0.026 176.298 176.117 0.345 0.000 1.033 223 I CA -0.740 60.691 61.300 0.219 0.000 1.253 223 I CB 0.511 38.557 38.000 0.077 0.000 1.396 223 I HN 0.502 nan 8.210 nan 0.000 0.476 224 F N 5.740 125.742 119.950 0.085 0.000 2.602 224 F HA 0.083 4.610 4.527 -0.000 0.000 0.367 224 F C 1.029 176.875 175.800 0.077 0.000 1.126 224 F CA -0.360 57.701 58.000 0.100 0.000 1.321 224 F CB 0.458 39.551 39.000 0.154 0.000 1.094 224 F HN 0.395 nan 8.300 nan 0.000 0.594 225 K N 3.751 124.281 120.400 0.216 0.000 2.090 225 K HA 0.203 4.523 4.320 -0.000 0.000 0.249 225 K C -1.832 174.866 176.600 0.164 0.000 0.995 225 K CA -1.547 54.826 56.287 0.143 0.000 0.914 225 K CB 0.664 33.211 32.500 0.077 0.000 1.057 225 K HN 0.182 nan 8.250 nan 0.000 0.462 226 P HA -0.262 nan 4.420 nan 0.000 0.215 226 P C 1.215 178.591 177.300 0.127 0.000 1.163 226 P CA 1.445 64.686 63.100 0.236 0.000 0.894 226 P CB 0.242 32.094 31.700 0.253 0.000 0.791 227 Q N -0.006 119.809 119.800 0.025 0.000 2.291 227 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 227 Q C 1.797 177.768 176.000 -0.049 0.000 0.976 227 Q CA 1.637 57.395 55.803 -0.076 0.000 0.875 227 Q CB -0.676 28.028 28.738 -0.056 0.000 0.927 227 Q HN 0.358 nan 8.270 nan 0.000 0.450 228 E N -0.453 119.760 120.200 0.023 0.000 2.051 228 E HA -0.081 4.269 4.350 -0.000 0.000 0.189 228 E C 1.970 178.638 176.600 0.114 0.000 0.979 228 E CA 1.106 57.526 56.400 0.032 0.000 0.803 228 E CB -0.111 29.590 29.700 0.001 0.000 0.761 228 E HN 0.414 nan 8.360 nan 0.000 0.451 229 I N 1.580 122.262 120.570 0.186 0.000 2.286 229 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 229 I C 2.621 178.767 176.117 0.048 0.000 1.115 229 I CA 1.089 62.469 61.300 0.134 0.000 1.392 229 I CB -0.205 37.902 38.000 0.178 0.000 1.065 229 I HN 0.032 nan 8.210 nan 0.000 0.418 230 K N 0.910 121.304 120.400 -0.010 0.000 2.057 230 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 230 K C 1.621 178.159 176.600 -0.103 0.000 1.049 230 K CA 1.846 58.040 56.287 -0.156 0.000 0.931 230 K CB 0.018 32.205 32.500 -0.520 0.000 0.714 230 K HN 0.235 nan 8.250 nan 0.000 0.440 231 D N 0.867 121.219 120.400 -0.081 0.000 2.077 231 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 231 D C 1.842 178.116 176.300 -0.044 0.000 0.989 231 D CA 1.057 55.021 54.000 -0.061 0.000 0.831 231 D CB -0.453 40.316 40.800 -0.052 0.000 0.979 231 D HN 0.196 nan 8.370 nan 0.000 0.449 232 I N 0.554 121.105 120.570 -0.032 0.000 2.300 232 I HA -0.247 3.923 4.170 -0.000 0.000 0.252 232 I C 1.953 178.024 176.117 -0.076 0.000 1.119 232 I CA 0.923 62.194 61.300 -0.048 0.000 1.384 232 I CB -0.152 37.812 38.000 -0.059 0.000 1.062 232 I HN -0.066 nan 8.210 nan 0.000 0.426 233 L N -0.517 120.665 121.223 -0.068 0.000 2.056 233 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 233 L C 2.485 179.337 176.870 -0.030 0.000 1.078 233 L CA 1.631 56.441 54.840 -0.049 0.000 0.749 233 L CB -0.656 41.400 42.059 -0.006 0.000 0.901 233 L HN 0.137 nan 8.230 nan 0.000 0.433 234 V N -0.368 119.528 119.914 -0.030 0.000 2.358 234 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 234 V C 2.604 178.685 176.094 -0.022 0.000 1.047 234 V CA 1.436 63.722 62.300 -0.024 0.000 1.035 234 V CB -0.700 31.105 31.823 -0.031 0.000 0.658 234 V HN 0.394 nan 8.190 nan 0.000 0.452 235 K N 0.888 121.273 120.400 -0.026 0.000 2.002 235 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 235 K C 2.161 178.751 176.600 -0.016 0.000 1.048 235 K CA 1.970 58.245 56.287 -0.020 0.000 0.930 235 K CB -1.676 30.812 32.500 -0.019 0.000 0.714 235 K HN 0.683 nan 8.250 nan 0.000 0.438 236 T N -1.395 113.146 114.554 -0.023 0.000 3.139 236 T HA 0.074 4.424 4.350 -0.000 0.000 0.267 236 T C 1.113 175.808 174.700 -0.009 0.000 1.164 236 T CA 0.775 62.866 62.100 -0.016 0.000 1.075 236 T CB -0.638 68.215 68.868 -0.026 0.000 0.904 236 T HN 0.430 nan 8.240 nan 0.000 0.540 237 G N 1.107 109.901 108.800 -0.010 0.000 2.303 237 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.260 237 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.260 237 G C 0.342 175.240 174.900 -0.003 0.000 1.106 237 G CA 0.117 45.214 45.100 -0.005 0.000 0.900 237 G HN 0.617 nan 8.290 nan 0.000 0.495 238 I N -0.463 120.105 120.570 -0.004 0.000 4.439 238 I HA 0.060 4.230 4.170 -0.000 0.000 0.331 238 I C 1.352 177.472 176.117 0.006 0.000 1.345 238 I CA 0.354 61.655 61.300 0.002 0.000 1.193 238 I CB -0.218 37.782 38.000 0.001 0.000 1.221 238 I HN 0.301 nan 8.210 nan 0.000 0.429 239 T N 0.000 114.555 114.554 0.001 0.000 3.816 239 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 239 T CA 0.000 62.102 62.100 0.002 0.000 1.349 239 T CB 0.000 68.870 68.868 0.003 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658