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 2jix_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQLTQSPSS LSASVGDRVT ITcRASQGIR NDLGWYQQKP GKAPKRLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTE FTLTISSLQP EDFATYYcLQ HNTYPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.014 0.000 2.045 1 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 2 I N 1.594 122.147 120.570 -0.028 0.000 2.437 2 I HA 0.294 4.465 4.170 0.000 0.000 0.298 2 I C -0.248 175.857 176.117 -0.020 0.000 0.984 2 I CA -0.916 60.371 61.300 -0.022 0.000 1.214 2 I CB 1.281 39.263 38.000 -0.030 0.000 1.365 2 I HN 0.079 nan 8.210 nan 0.000 0.469 3 Q N 6.207 126.006 119.800 -0.001 0.000 2.314 3 Q HA 0.474 4.814 4.340 0.000 0.000 0.259 3 Q C -1.122 174.890 176.000 0.020 0.000 0.951 3 Q CA -0.857 54.953 55.803 0.011 0.000 0.909 3 Q CB 2.122 30.872 28.738 0.020 0.000 1.236 3 Q HN 0.366 nan 8.270 nan 0.000 0.444 4 L N 2.320 123.557 121.223 0.024 0.000 2.297 4 L HA 0.265 4.605 4.340 0.000 0.000 0.277 4 L C 0.216 177.130 176.870 0.073 0.000 1.040 4 L CA 0.009 54.872 54.840 0.038 0.000 0.867 4 L CB 1.459 43.517 42.059 -0.002 0.000 1.244 4 L HN 0.585 nan 8.230 nan 0.000 0.433 5 T N 3.329 117.932 114.554 0.082 0.000 2.832 5 T HA 0.390 4.740 4.350 0.000 0.000 0.313 5 T C 0.152 174.924 174.700 0.121 0.000 1.035 5 T CA -0.387 61.769 62.100 0.093 0.000 0.950 5 T CB 0.034 68.946 68.868 0.072 0.000 0.984 5 T HN 0.572 nan 8.240 nan 0.000 0.486 6 Q N 2.427 122.316 119.800 0.148 0.000 2.318 6 Q HA 0.632 4.972 4.340 0.000 0.000 0.222 6 Q C -0.241 175.847 176.000 0.148 0.000 1.003 6 Q CA -0.574 55.342 55.803 0.189 0.000 0.936 6 Q CB 1.291 30.172 28.738 0.238 0.000 1.204 6 Q HN 0.915 nan 8.270 nan 0.000 0.524 7 S N -0.566 115.224 115.700 0.149 0.000 2.586 7 S HA 0.440 4.910 4.470 0.000 0.000 0.277 7 S C -2.983 171.670 174.600 0.089 0.000 1.131 7 S CA -1.322 56.941 58.200 0.104 0.000 0.848 7 S CB 1.181 64.432 63.200 0.084 0.000 1.091 7 S HN 0.372 nan 8.310 nan 0.000 0.453 8 P HA 0.274 nan 4.420 nan 0.000 0.270 8 P C 0.732 178.071 177.300 0.066 0.000 1.223 8 P CA -0.227 62.908 63.100 0.057 0.000 0.785 8 P CB 0.461 32.187 31.700 0.043 0.000 0.923 9 S N 0.153 115.891 115.700 0.063 0.000 2.365 9 S HA -0.097 4.373 4.470 0.000 0.000 0.225 9 S C 1.265 175.901 174.600 0.060 0.000 1.039 9 S CA 1.760 59.999 58.200 0.066 0.000 1.033 9 S CB -0.427 62.808 63.200 0.058 0.000 0.887 9 S HN 0.850 nan 8.310 nan 0.000 0.447 10 S N -0.839 114.894 115.700 0.055 0.000 2.851 10 S HA 0.832 5.302 4.470 0.000 0.000 0.313 10 S C -1.230 173.404 174.600 0.057 0.000 1.163 10 S CA -0.813 57.421 58.200 0.055 0.000 0.850 10 S CB 1.617 64.853 63.200 0.060 0.000 1.245 10 S HN 0.146 nan 8.310 nan 0.000 0.558 11 L N -0.308 120.956 121.223 0.068 0.000 2.720 11 L HA 0.824 5.164 4.340 0.000 0.000 0.261 11 L C -1.335 175.592 176.870 0.094 0.000 1.046 11 L CA -0.027 54.852 54.840 0.066 0.000 0.886 11 L CB 1.823 43.908 42.059 0.043 0.000 1.493 11 L HN 0.930 nan 8.230 nan 0.000 0.407 12 S N 0.970 116.722 115.700 0.087 0.000 2.511 12 S HA 0.893 5.363 4.470 0.000 0.000 0.233 12 S C -1.253 173.399 174.600 0.086 0.000 1.104 12 S CA 0.155 58.424 58.200 0.114 0.000 1.129 12 S CB 0.586 63.860 63.200 0.123 0.000 1.159 12 S HN 0.968 nan 8.310 nan 0.000 0.451 13 A N 2.755 125.622 122.820 0.079 0.000 2.380 13 A HA 0.891 5.211 4.320 0.000 0.000 0.315 13 A C 0.184 177.790 177.584 0.036 0.000 1.101 13 A CA -0.587 51.476 52.037 0.042 0.000 0.771 13 A CB 1.440 20.447 19.000 0.012 0.000 1.287 13 A HN 0.608 nan 8.150 nan 0.000 0.436 14 S N -0.384 115.323 115.700 0.012 0.000 2.600 14 S HA 0.354 4.824 4.470 0.000 0.000 0.265 14 S C 0.471 175.059 174.600 -0.020 0.000 1.325 14 S CA -0.528 57.668 58.200 -0.008 0.000 1.002 14 S CB 0.893 64.084 63.200 -0.014 0.000 0.921 14 S HN 0.619 nan 8.310 nan 0.000 0.554 15 V N 2.097 121.991 119.914 -0.034 0.000 2.788 15 V HA 0.388 4.508 4.120 0.000 0.000 0.307 15 V C 1.449 177.519 176.094 -0.040 0.000 1.069 15 V CA 1.827 64.105 62.300 -0.038 0.000 1.173 15 V CB 0.038 31.834 31.823 -0.044 0.000 0.925 15 V HN 1.250 nan 8.190 nan 0.000 0.492 16 G N 4.227 112.997 108.800 -0.049 0.000 4.391 16 G HA2 -0.220 3.740 3.960 0.000 0.000 0.210 16 G HA3 -0.220 3.740 3.960 0.000 0.000 0.210 16 G C -0.028 174.835 174.900 -0.062 0.000 1.547 16 G CA 0.051 45.119 45.100 -0.052 0.000 1.103 16 G HN 0.960 nan 8.290 nan 0.000 0.637 17 D N 1.066 121.434 120.400 -0.052 0.000 2.319 17 D HA 0.338 4.978 4.640 0.000 0.000 0.235 17 D C 0.648 176.903 176.300 -0.074 0.000 1.304 17 D CA 0.074 54.042 54.000 -0.054 0.000 0.894 17 D CB 0.285 41.061 40.800 -0.039 0.000 1.183 17 D HN 0.649 nan 8.370 nan 0.000 0.472 18 R N 0.322 120.778 120.500 -0.073 0.000 2.391 18 R HA 0.358 4.698 4.340 0.000 0.000 0.310 18 R C -0.985 175.258 176.300 -0.096 0.000 1.174 18 R CA -0.632 55.411 56.100 -0.094 0.000 1.118 18 R CB -0.064 30.187 30.300 -0.082 0.000 1.134 18 R HN 0.276 nan 8.270 nan 0.000 0.524 19 V N 3.480 123.322 119.914 -0.121 0.000 2.715 19 V HA 0.189 4.309 4.120 0.000 0.000 0.299 19 V C 0.219 176.221 176.094 -0.152 0.000 1.054 19 V CA 0.135 62.360 62.300 -0.125 0.000 1.077 19 V CB 1.426 33.159 31.823 -0.149 0.000 0.972 19 V HN 0.792 nan 8.190 nan 0.000 0.484 20 T N 4.453 118.930 114.554 -0.128 0.000 2.916 20 T HA 0.738 5.088 4.350 0.000 0.000 0.298 20 T C -0.703 173.920 174.700 -0.128 0.000 1.031 20 T CA -0.424 61.592 62.100 -0.140 0.000 0.993 20 T CB 1.595 70.409 68.868 -0.091 0.000 1.045 20 T HN 0.355 nan 8.240 nan 0.000 0.454 21 I N 2.076 122.534 120.570 -0.187 0.000 2.509 21 I HA 0.500 4.670 4.170 0.000 0.000 0.293 21 I C 0.147 176.268 176.117 0.006 0.000 1.020 21 I CA -0.734 60.496 61.300 -0.117 0.000 1.088 21 I CB 2.420 40.293 38.000 -0.211 0.000 1.267 21 I HN 0.633 nan 8.210 nan 0.000 0.430 22 T N 2.776 117.421 114.554 0.151 0.000 2.948 22 T HA 0.467 4.817 4.350 0.000 0.000 0.285 22 T C -0.907 174.036 174.700 0.405 0.000 1.019 22 T CA -0.624 61.632 62.100 0.259 0.000 1.013 22 T CB 1.838 70.797 68.868 0.152 0.000 1.117 22 T HN 0.712 nan 8.240 nan 0.000 0.533 23 c N 2.210 121.048 118.600 0.397 0.000 2.982 23 c HA 0.489 5.059 4.570 0.000 0.000 0.372 23 c C -0.675 173.568 174.090 0.255 0.000 1.061 23 c CA -0.699 55.824 56.329 0.323 0.000 1.309 23 c CB -0.306 42.363 42.510 0.266 0.000 1.766 23 c HN 0.890 nan 8.230 nan 0.000 0.504 24 R N 3.334 123.935 120.500 0.167 0.000 2.368 24 R HA 0.729 5.069 4.340 0.000 0.000 0.302 24 R C 0.006 176.369 176.300 0.106 0.000 1.002 24 R CA 0.000 56.172 56.100 0.120 0.000 0.929 24 R CB 1.856 32.202 30.300 0.077 0.000 1.073 24 R HN 0.861 nan 8.270 nan 0.000 0.464 25 A N 1.104 123.986 122.820 0.103 0.000 2.330 25 A HA 0.235 4.555 4.320 0.000 0.000 0.327 25 A C 0.848 178.462 177.584 0.049 0.000 1.155 25 A CA -0.668 51.418 52.037 0.080 0.000 0.803 25 A CB 1.204 20.272 19.000 0.114 0.000 1.208 25 A HN 0.843 nan 8.150 nan 0.000 0.477 26 S N 0.548 116.269 115.700 0.035 0.000 2.584 26 S HA 0.076 4.546 4.470 0.000 0.000 0.240 26 S C 0.417 175.029 174.600 0.020 0.000 0.975 26 S CA 1.187 59.401 58.200 0.024 0.000 0.949 26 S CB -0.245 62.966 63.200 0.018 0.000 0.761 26 S HN 0.953 nan 8.310 nan 0.000 0.536 27 Q N 0.113 119.928 119.800 0.025 0.000 2.613 27 Q HA 0.412 4.752 4.340 0.000 0.000 0.231 27 Q C -0.378 175.642 176.000 0.034 0.000 0.879 27 Q CA 0.144 55.960 55.803 0.021 0.000 1.083 27 Q CB 0.581 29.327 28.738 0.014 0.000 1.588 27 Q HN 0.259 nan 8.270 nan 0.000 0.500 28 G N 4.324 113.142 108.800 0.030 0.000 2.109 28 G HA2 0.227 4.187 3.960 0.000 0.000 0.249 28 G HA3 0.227 4.187 3.960 0.000 0.000 0.249 28 G C 0.902 175.839 174.900 0.061 0.000 1.126 28 G CA 0.491 45.618 45.100 0.045 0.000 0.923 28 G HN 0.855 nan 8.290 nan 0.000 0.439 29 I N 1.041 121.681 120.570 0.117 0.000 3.939 29 I HA 0.257 4.427 4.170 0.000 0.000 0.313 29 I C 0.802 176.975 176.117 0.093 0.000 1.274 29 I CA -0.112 61.232 61.300 0.074 0.000 1.301 29 I CB -0.441 37.572 38.000 0.022 0.000 1.105 29 I HN 0.690 nan 8.210 nan 0.000 0.427 30 R N 3.509 124.139 120.500 0.217 0.000 1.826 30 R HA -0.325 4.015 4.340 0.000 0.000 0.359 30 R C 0.176 176.563 176.300 0.145 0.000 1.240 30 R CA 1.173 57.392 56.100 0.199 0.000 1.176 30 R CB -2.829 27.523 30.300 0.086 0.000 3.343 30 R HN 0.811 nan 8.270 nan 0.000 0.487 31 N N -0.076 118.751 118.700 0.211 0.000 2.811 31 N HA -0.233 4.507 4.740 0.000 0.000 0.211 31 N C -0.251 175.254 175.510 -0.008 0.000 0.990 31 N CA 1.953 55.062 53.050 0.098 0.000 1.362 31 N CB -1.274 37.250 38.487 0.062 0.000 0.940 31 N HN 0.805 nan 8.380 nan 0.000 0.572 32 D N 0.783 121.134 120.400 -0.082 0.000 2.652 32 D HA 0.196 4.836 4.640 0.000 0.000 0.247 32 D C 0.090 176.314 176.300 -0.128 0.000 1.232 32 D CA 0.318 54.184 54.000 -0.223 0.000 0.863 32 D CB -0.318 40.235 40.800 -0.410 0.000 1.023 32 D HN 0.524 nan 8.370 nan 0.000 0.474 33 L N -0.879 120.234 121.223 -0.184 0.000 2.341 33 L HA 0.752 5.092 4.340 0.000 0.000 0.267 33 L C -0.188 176.558 176.870 -0.206 0.000 1.009 33 L CA -0.683 53.964 54.840 -0.321 0.000 0.819 33 L CB 2.102 43.630 42.059 -0.885 0.000 1.323 33 L HN -0.021 nan 8.230 nan 0.000 0.425 34 G N 1.802 110.483 108.800 -0.199 0.000 2.566 34 G HA2 0.458 4.418 3.960 0.000 0.000 0.311 34 G HA3 0.458 4.418 3.960 0.000 0.000 0.311 34 G C -2.099 172.645 174.900 -0.259 0.000 1.322 34 G CA -0.476 44.516 45.100 -0.180 0.000 0.969 34 G HN 0.641 nan 8.290 nan 0.000 0.490 35 W N 0.449 121.629 121.300 -0.200 0.000 2.381 35 W HA 0.658 5.318 4.660 -0.000 0.000 0.329 35 W C -0.689 175.626 176.519 -0.340 0.000 1.157 35 W CA -0.271 57.037 57.345 -0.061 0.000 1.240 35 W CB 1.436 30.893 29.460 -0.005 0.000 1.199 35 W HN 0.404 nan 8.180 nan 0.000 0.579 36 Y N 0.489 121.071 120.300 0.471 0.000 2.553 36 Y HA 0.293 4.843 4.550 0.000 0.000 0.347 36 Y C -0.382 175.661 175.900 0.237 0.000 1.019 36 Y CA -1.507 56.774 58.100 0.302 0.000 1.032 36 Y CB 2.032 40.675 38.460 0.304 0.000 1.284 36 Y HN 0.298 nan 8.280 nan 0.000 0.466 37 Q N 2.338 122.247 119.800 0.182 0.000 2.331 37 Q HA 0.368 4.708 4.340 0.000 0.000 0.267 37 Q C -1.514 174.407 176.000 -0.131 0.000 1.006 37 Q CA -0.841 54.857 55.803 -0.175 0.000 0.818 37 Q CB 1.824 30.420 28.738 -0.236 0.000 1.276 37 Q HN 0.795 nan 8.270 nan 0.000 0.450 38 Q N 3.994 123.652 119.800 -0.237 0.000 2.425 38 Q HA 0.297 4.637 4.340 0.000 0.000 0.254 38 Q C -1.198 174.684 176.000 -0.196 0.000 1.032 38 Q CA -0.396 55.338 55.803 -0.115 0.000 0.798 38 Q CB 1.008 29.780 28.738 0.056 0.000 1.210 38 Q HN 0.484 nan 8.270 nan 0.000 0.491 39 K N 4.230 124.555 120.400 -0.124 0.000 2.237 39 K HA 0.164 4.484 4.320 0.000 0.000 0.270 39 K C -1.579 175.010 176.600 -0.018 0.000 1.015 39 K CA -1.588 54.655 56.287 -0.073 0.000 0.949 39 K CB 0.782 33.275 32.500 -0.012 0.000 0.976 39 K HN 0.422 nan 8.250 nan 0.000 0.472 40 P HA -0.242 nan 4.420 nan 0.000 0.209 40 P C 1.016 178.345 177.300 0.048 0.000 1.167 40 P CA 1.730 64.877 63.100 0.078 0.000 0.941 40 P CB -0.049 31.757 31.700 0.175 0.000 0.787 41 G N -0.931 107.899 108.800 0.050 0.000 2.920 41 G HA2 -0.048 3.912 3.960 0.000 0.000 0.208 41 G HA3 -0.048 3.912 3.960 0.000 0.000 0.208 41 G C 0.571 175.481 174.900 0.016 0.000 1.159 41 G CA 0.154 45.272 45.100 0.031 0.000 0.784 41 G HN 0.232 nan 8.290 nan 0.000 0.535 42 K N 0.538 120.944 120.400 0.011 0.000 2.203 42 K HA 0.617 4.938 4.320 0.000 0.000 0.251 42 K C -0.124 176.470 176.600 -0.009 0.000 0.944 42 K CA -0.796 55.492 56.287 0.003 0.000 0.829 42 K CB 2.007 34.511 32.500 0.006 0.000 1.125 42 K HN 0.003 nan 8.250 nan 0.000 0.430 43 A N 3.630 126.444 122.820 -0.010 0.000 2.511 43 A HA 0.307 4.628 4.320 0.000 0.000 0.242 43 A C -2.019 175.560 177.584 -0.007 0.000 1.069 43 A CA -0.808 51.219 52.037 -0.017 0.000 0.763 43 A CB -0.714 18.277 19.000 -0.015 0.000 1.001 43 A HN 0.364 nan 8.150 nan 0.000 0.498 44 P HA 0.211 nan 4.420 nan 0.000 0.268 44 P C -0.482 176.864 177.300 0.077 0.000 1.205 44 P CA 0.239 63.357 63.100 0.029 0.000 0.771 44 P CB 0.474 32.186 31.700 0.021 0.000 0.858 45 K N 1.899 122.352 120.400 0.088 0.000 2.318 45 K HA 0.427 4.747 4.320 0.000 0.000 0.249 45 K C -0.188 176.466 176.600 0.090 0.000 0.942 45 K CA -0.914 55.416 56.287 0.073 0.000 0.808 45 K CB 2.213 34.715 32.500 0.005 0.000 1.189 45 K HN 0.267 nan 8.250 nan 0.000 0.428 46 R N 4.129 124.651 120.500 0.037 0.000 2.233 46 R HA 0.177 4.517 4.340 0.000 0.000 0.334 46 R C 0.784 177.005 176.300 -0.132 0.000 1.037 46 R CA -0.038 55.989 56.100 -0.122 0.000 0.920 46 R CB 0.088 30.324 30.300 -0.106 0.000 1.137 46 R HN 0.684 nan 8.270 nan 0.000 0.492 47 L N 3.340 124.465 121.223 -0.163 0.000 1.973 47 L HA -0.021 4.319 4.340 0.000 0.000 0.208 47 L C 0.825 177.677 176.870 -0.031 0.000 1.073 47 L CA 1.108 55.863 54.840 -0.141 0.000 0.746 47 L CB -0.186 41.740 42.059 -0.221 0.000 0.891 47 L HN 0.428 nan 8.230 nan 0.000 0.433 48 I N -0.790 119.774 120.570 -0.010 0.000 2.493 48 I HA 0.287 4.457 4.170 0.000 0.000 0.298 48 I C -0.496 175.634 176.117 0.022 0.000 0.998 48 I CA -0.811 60.518 61.300 0.049 0.000 1.137 48 I CB 1.245 39.353 38.000 0.179 0.000 1.310 48 I HN 0.075 nan 8.210 nan 0.000 0.445 49 Y N 2.303 122.571 120.300 -0.054 0.000 2.602 49 Y HA 0.761 5.311 4.550 0.000 0.000 0.342 49 Y C 0.544 176.442 175.900 -0.003 0.000 1.029 49 Y CA -1.509 56.553 58.100 -0.064 0.000 1.080 49 Y CB 1.320 39.743 38.460 -0.062 0.000 1.284 49 Y HN 0.789 nan 8.280 nan 0.000 0.485 50 A N 1.356 124.237 122.820 0.102 0.000 2.640 50 A HA 0.033 4.353 4.320 0.000 0.000 0.300 50 A C 1.614 179.166 177.584 -0.053 0.000 1.499 50 A CA 2.035 54.093 52.037 0.035 0.000 0.759 50 A CB -2.223 16.792 19.000 0.025 0.000 1.048 50 A HN 2.776 nan 8.150 nan 0.000 0.450 51 A N -2.554 120.231 122.820 -0.058 0.000 2.621 51 A HA -0.293 4.027 4.320 0.000 0.000 0.235 51 A C 2.277 179.903 177.584 0.071 0.000 0.477 51 A CA 2.988 55.009 52.037 -0.027 0.000 1.115 51 A CB -2.194 16.846 19.000 0.067 0.000 1.400 51 A HN 2.498 nan 8.150 nan 0.000 0.691 52 S N -2.775 112.914 115.700 -0.018 0.000 2.744 52 S HA 0.536 5.006 4.470 0.000 0.000 0.265 52 S C 0.356 174.877 174.600 -0.132 0.000 1.065 52 S CA 1.001 59.191 58.200 -0.016 0.000 1.191 52 S CB 0.146 63.361 63.200 0.025 0.000 1.150 52 S HN 1.182 nan 8.310 nan 0.000 0.646 53 S N 2.627 118.119 115.700 -0.347 0.000 2.474 53 S HA 0.502 4.972 4.470 0.000 0.000 0.276 53 S C -0.269 174.062 174.600 -0.447 0.000 1.227 53 S CA -0.549 57.333 58.200 -0.530 0.000 1.050 53 S CB 0.179 62.743 63.200 -1.060 0.000 0.939 53 S HN 0.487 nan 8.310 nan 0.000 0.490 54 L N 5.174 126.319 121.223 -0.130 0.000 2.455 54 L HA 0.252 4.592 4.340 0.000 0.000 0.272 54 L C 0.427 177.405 176.870 0.180 0.000 1.174 54 L CA 0.449 55.306 54.840 0.028 0.000 0.869 54 L CB 0.574 42.666 42.059 0.054 0.000 1.130 54 L HN 0.686 nan 8.230 nan 0.000 0.474 55 Q N 2.251 122.186 119.800 0.226 0.000 2.454 55 Q HA 0.214 4.554 4.340 0.000 0.000 0.247 55 Q C -0.318 175.760 176.000 0.130 0.000 1.028 55 Q CA 0.007 55.949 55.803 0.231 0.000 0.910 55 Q CB 0.760 29.566 28.738 0.113 0.000 1.276 55 Q HN 0.830 nan 8.270 nan 0.000 0.489 56 S N 1.373 117.127 115.700 0.089 0.000 2.549 56 S HA 0.421 4.891 4.470 0.000 0.000 0.283 56 S C 0.859 175.485 174.600 0.042 0.000 1.320 56 S CA 0.062 58.297 58.200 0.058 0.000 1.058 56 S CB 0.771 63.991 63.200 0.034 0.000 0.882 56 S HN 0.994 nan 8.310 nan 0.000 0.498 57 G N 1.259 110.086 108.800 0.045 0.000 2.420 57 G HA2 -0.273 3.687 3.960 0.000 0.000 0.221 57 G HA3 -0.273 3.687 3.960 0.000 0.000 0.221 57 G C 0.254 175.183 174.900 0.049 0.000 1.117 57 G CA -0.081 45.042 45.100 0.039 0.000 0.657 57 G HN 1.139 nan 8.290 nan 0.000 0.512 58 V N 3.889 123.832 119.914 0.047 0.000 2.655 58 V HA 0.532 4.652 4.120 0.000 0.000 0.300 58 V C -1.274 174.899 176.094 0.132 0.000 1.044 58 V CA -0.936 61.400 62.300 0.059 0.000 1.095 58 V CB 0.658 32.474 31.823 -0.011 0.000 0.952 58 V HN 0.286 nan 8.190 nan 0.000 0.485 59 P HA -0.009 nan 4.420 nan 0.000 0.266 59 P C 0.566 177.992 177.300 0.209 0.000 1.180 59 P CA 0.797 64.028 63.100 0.218 0.000 0.765 59 P CB 0.384 32.270 31.700 0.309 0.000 0.806 60 S N 2.327 118.089 115.700 0.104 0.000 2.603 60 S HA -0.074 4.396 4.470 0.000 0.000 0.220 60 S C 1.381 175.988 174.600 0.012 0.000 0.967 60 S CA -0.051 58.188 58.200 0.066 0.000 0.920 60 S CB -0.573 62.648 63.200 0.035 0.000 0.773 60 S HN 0.546 nan 8.310 nan 0.000 0.529 61 R N -0.125 120.347 120.500 -0.046 0.000 2.280 61 R HA 0.171 4.511 4.340 0.000 0.000 0.207 61 R C -0.576 175.513 176.300 -0.352 0.000 1.043 61 R CA 0.253 56.224 56.100 -0.215 0.000 1.006 61 R CB -0.446 29.669 30.300 -0.309 0.000 0.885 61 R HN 0.422 nan 8.270 nan 0.000 0.467 62 F N 1.707 121.623 119.950 -0.056 0.000 2.420 62 F HA 0.351 4.878 4.527 -0.000 0.000 0.342 62 F C 0.355 176.108 175.800 -0.078 0.000 1.113 62 F CA -0.418 57.529 58.000 -0.087 0.000 1.059 62 F CB 1.860 40.827 39.000 -0.056 0.000 1.128 62 F HN 0.095 nan 8.300 nan 0.000 0.475 63 S N 1.520 117.257 115.700 0.061 0.000 2.596 63 S HA 0.939 5.409 4.470 0.000 0.000 0.270 63 S C -0.847 173.738 174.600 -0.026 0.000 1.155 63 S CA -0.831 57.382 58.200 0.021 0.000 0.827 63 S CB 1.805 65.001 63.200 -0.006 0.000 1.130 63 S HN 0.957 nan 8.310 nan 0.000 0.467 64 G N 0.257 109.071 108.800 0.024 0.000 2.620 64 G HA2 0.718 4.678 3.960 0.000 0.000 0.301 64 G HA3 0.718 4.678 3.960 0.000 0.000 0.301 64 G C -0.823 174.159 174.900 0.137 0.000 1.347 64 G CA -0.429 44.720 45.100 0.081 0.000 0.971 64 G HN 1.432 nan 8.290 nan 0.000 0.488 65 S N -0.675 115.136 115.700 0.186 0.000 2.794 65 S HA 0.988 5.458 4.470 0.000 0.000 0.299 65 S C 0.049 174.820 174.600 0.285 0.000 1.179 65 S CA -0.368 57.946 58.200 0.190 0.000 0.838 65 S CB 1.674 64.929 63.200 0.091 0.000 1.206 65 S HN 2.574 nan 8.310 nan 0.000 0.523 66 G N -0.521 108.383 108.800 0.174 0.000 2.459 66 G HA2 0.399 4.359 3.960 0.000 0.000 0.685 66 G HA3 0.399 4.359 3.960 0.000 0.000 0.685 66 G C -0.756 174.135 174.900 -0.015 0.000 1.303 66 G CA -0.181 44.922 45.100 0.004 0.000 0.907 66 G HN 1.616 nan 8.290 nan 0.000 0.632 67 S N -0.797 114.672 115.700 -0.386 0.000 2.537 67 S HA 0.818 5.288 4.470 0.000 0.000 0.271 67 S C 1.112 175.522 174.600 -0.318 0.000 1.148 67 S CA 1.347 59.442 58.200 -0.174 0.000 0.868 67 S CB 1.043 64.240 63.200 -0.006 0.000 1.115 67 S HN 2.957 nan 8.310 nan 0.000 0.461 68 G N 2.885 111.655 108.800 -0.050 0.000 4.610 68 G HA2 -0.353 3.607 3.960 0.000 0.000 0.323 68 G HA3 -0.353 3.607 3.960 0.000 0.000 0.323 68 G C 1.105 175.964 174.900 -0.068 0.000 1.377 68 G CA 1.669 46.748 45.100 -0.034 0.000 1.023 68 G HN 1.428 nan 8.290 nan 0.000 0.755 69 T N 1.242 115.662 114.554 -0.224 0.000 3.058 69 T HA 0.284 4.634 4.350 0.000 0.000 0.247 69 T C 0.560 175.147 174.700 -0.188 0.000 0.987 69 T CA 1.412 63.439 62.100 -0.123 0.000 1.062 69 T CB -0.123 68.707 68.868 -0.064 0.000 1.048 69 T HN 0.838 nan 8.240 nan 0.000 0.468 70 E N 0.697 120.679 120.200 -0.363 0.000 2.202 70 E HA 0.473 4.823 4.350 0.000 0.000 0.272 70 E C -1.570 174.671 176.600 -0.599 0.000 0.951 70 E CA -0.689 55.550 56.400 -0.267 0.000 0.813 70 E CB 1.195 30.822 29.700 -0.122 0.000 1.151 70 E HN 0.351 nan 8.360 nan 0.000 0.398 71 F N -0.010 120.021 119.950 0.135 0.000 2.588 71 F HA 0.406 4.933 4.527 0.000 0.000 0.310 71 F C -0.130 175.880 175.800 0.349 0.000 1.082 71 F CA -0.702 57.434 58.000 0.227 0.000 0.929 71 F CB 2.873 41.994 39.000 0.202 0.000 1.254 71 F HN 0.236 nan 8.300 nan 0.000 0.455 72 T N 3.658 118.518 114.554 0.509 0.000 2.841 72 T HA 0.522 4.872 4.350 0.000 0.000 0.285 72 T C -1.244 173.503 174.700 0.079 0.000 0.991 72 T CA -0.471 61.788 62.100 0.266 0.000 0.966 72 T CB 1.353 70.279 68.868 0.098 0.000 0.962 72 T HN 0.525 nan 8.240 nan 0.000 0.438 73 L N 3.460 124.376 121.223 -0.512 0.000 2.317 73 L HA 0.851 5.191 4.340 0.000 0.000 0.281 73 L C -0.256 176.310 176.870 -0.508 0.000 1.024 73 L CA -0.092 54.216 54.840 -0.886 0.000 0.810 73 L CB 1.695 42.545 42.059 -2.016 0.000 1.240 73 L HN 0.642 nan 8.230 nan 0.000 0.427 74 T N 6.035 120.392 114.554 -0.330 0.000 2.937 74 T HA 0.482 4.832 4.350 0.000 0.000 0.297 74 T C -0.604 173.949 174.700 -0.246 0.000 0.991 74 T CA -0.658 61.295 62.100 -0.245 0.000 0.990 74 T CB 0.509 69.282 68.868 -0.158 0.000 0.991 74 T HN 0.478 nan 8.240 nan 0.000 0.440 75 I N 5.752 126.137 120.570 -0.309 0.000 2.291 75 I HA 0.210 4.380 4.170 0.000 0.000 0.292 75 I C 1.868 177.794 176.117 -0.318 0.000 1.064 75 I CA -0.388 60.650 61.300 -0.436 0.000 1.269 75 I CB 0.661 38.362 38.000 -0.498 0.000 1.418 75 I HN 0.833 nan 8.210 nan 0.000 0.485 76 S N 4.153 119.683 115.700 -0.283 0.000 2.382 76 S HA -0.096 4.374 4.470 0.000 0.000 0.228 76 S C 0.952 175.450 174.600 -0.169 0.000 1.027 76 S CA 0.701 58.789 58.200 -0.185 0.000 0.991 76 S CB 0.105 63.218 63.200 -0.144 0.000 0.823 76 S HN 0.649 nan 8.310 nan 0.000 0.469 77 S N 0.165 115.743 115.700 -0.203 0.000 2.733 77 S HA 0.527 4.997 4.470 0.000 0.000 0.294 77 S C -0.875 173.623 174.600 -0.170 0.000 1.149 77 S CA -0.868 57.239 58.200 -0.155 0.000 1.034 77 S CB 0.852 63.982 63.200 -0.115 0.000 1.015 77 S HN 0.493 nan 8.310 nan 0.000 0.486 78 L N 4.460 125.605 121.223 -0.129 0.000 2.426 78 L HA 0.406 4.746 4.340 0.000 0.000 0.271 78 L C -0.120 176.711 176.870 -0.063 0.000 1.169 78 L CA -0.136 54.642 54.840 -0.104 0.000 0.836 78 L CB 0.835 42.856 42.059 -0.062 0.000 1.112 78 L HN 0.662 nan 8.230 nan 0.000 0.465 79 Q N 4.095 123.876 119.800 -0.032 0.000 2.351 79 Q HA 0.350 4.690 4.340 0.000 0.000 0.273 79 Q C -1.882 174.141 176.000 0.037 0.000 1.077 79 Q CA -1.989 53.815 55.803 0.001 0.000 0.843 79 Q CB 1.351 30.100 28.738 0.018 0.000 1.367 79 Q HN 0.318 nan 8.270 nan 0.000 0.449 80 P HA -0.176 nan 4.420 nan 0.000 0.216 80 P C 0.952 178.303 177.300 0.086 0.000 1.153 80 P CA 1.351 64.466 63.100 0.025 0.000 0.848 80 P CB 0.346 32.034 31.700 -0.020 0.000 0.787 81 E N -0.333 119.922 120.200 0.091 0.000 2.338 81 E HA -0.181 4.169 4.350 0.000 0.000 0.197 81 E C 0.661 177.387 176.600 0.209 0.000 1.007 81 E CA 1.075 57.556 56.400 0.135 0.000 0.849 81 E CB -1.121 28.642 29.700 0.104 0.000 0.774 81 E HN 0.237 nan 8.360 nan 0.000 0.506 82 D N 0.641 121.172 120.400 0.219 0.000 2.378 82 D HA -0.026 4.614 4.640 0.000 0.000 0.227 82 D C 0.012 176.520 176.300 0.347 0.000 1.012 82 D CA 0.077 54.263 54.000 0.308 0.000 0.905 82 D CB -0.632 40.290 40.800 0.203 0.000 0.895 82 D HN 0.160 nan 8.370 nan 0.000 0.532 83 F N 1.289 121.323 119.950 0.140 0.000 2.608 83 F HA 0.266 4.793 4.527 0.000 0.000 0.380 83 F C 0.412 176.255 175.800 0.072 0.000 1.083 83 F CA -0.022 58.044 58.000 0.111 0.000 1.266 83 F CB 0.289 39.320 39.000 0.052 0.000 1.076 83 F HN 0.026 nan 8.300 nan 0.000 0.574 84 A N 3.264 125.642 122.820 -0.738 0.000 2.440 84 A HA 0.438 4.758 4.320 0.000 0.000 0.298 84 A C -1.075 176.114 177.584 -0.660 0.000 0.955 84 A CA -0.709 50.902 52.037 -0.710 0.000 0.581 84 A CB -0.050 18.610 19.000 -0.567 0.000 1.424 84 A HN 0.621 nan 8.150 nan 0.000 0.484 85 T N 1.324 115.491 114.554 -0.645 0.000 2.779 85 T HA 0.641 4.991 4.350 0.000 0.000 0.280 85 T C -1.236 172.997 174.700 -0.777 0.000 0.987 85 T CA 0.184 61.947 62.100 -0.562 0.000 0.966 85 T CB 0.283 68.894 68.868 -0.428 0.000 0.933 85 T HN 0.399 nan 8.240 nan 0.000 0.442 86 Y N 2.013 122.081 120.300 -0.386 0.000 2.361 86 Y HA 0.582 5.132 4.550 0.000 0.000 0.332 86 Y C -0.434 175.330 175.900 -0.226 0.000 1.101 86 Y CA -0.926 57.072 58.100 -0.171 0.000 1.137 86 Y CB 1.039 39.500 38.460 0.002 0.000 1.207 86 Y HN 0.561 nan 8.280 nan 0.000 0.463 87 Y N 0.931 121.533 120.300 0.503 0.000 2.442 87 Y HA 0.487 5.037 4.550 -0.000 0.000 0.344 87 Y C -0.298 175.877 175.900 0.459 0.000 0.976 87 Y CA -1.731 56.629 58.100 0.434 0.000 1.040 87 Y CB 1.366 39.989 38.460 0.271 0.000 1.228 87 Y HN 0.752 nan 8.280 nan 0.000 0.451 88 c N 4.052 122.786 118.600 0.222 0.000 2.388 88 c HA 0.835 5.405 4.570 0.000 0.000 0.362 88 c C -0.413 173.597 174.090 -0.134 0.000 1.266 88 c CA -0.821 55.281 56.329 -0.378 0.000 2.028 88 c CB 0.368 42.215 42.510 -1.105 0.000 2.440 88 c HN 0.880 nan 8.230 nan 0.000 0.547 89 L N 3.420 124.516 121.223 -0.211 0.000 2.323 89 L HA 0.676 5.016 4.340 0.000 0.000 0.265 89 L C -1.157 175.514 176.870 -0.331 0.000 1.012 89 L CA 0.074 54.658 54.840 -0.426 0.000 0.820 89 L CB 1.991 43.658 42.059 -0.653 0.000 1.334 89 L HN 1.010 nan 8.230 nan 0.000 0.427 90 Q N 2.583 122.179 119.800 -0.340 0.000 2.331 90 Q HA 0.327 4.667 4.340 0.000 0.000 0.272 90 Q C -1.463 174.444 176.000 -0.155 0.000 1.062 90 Q CA -0.291 55.389 55.803 -0.205 0.000 0.806 90 Q CB 1.482 30.098 28.738 -0.203 0.000 1.312 90 Q HN 0.982 nan 8.270 nan 0.000 0.431 91 H N 1.622 120.538 119.070 -0.256 0.000 2.865 91 H HA 0.344 4.900 4.556 0.000 0.000 0.247 91 H C 0.582 175.857 175.328 -0.087 0.000 1.181 91 H CA -0.101 55.784 56.048 -0.273 0.000 0.975 91 H CB 0.219 29.845 29.762 -0.227 0.000 1.899 91 H HN 0.674 nan 8.280 nan 0.000 0.651 92 N N 1.369 119.912 118.700 -0.262 0.000 2.028 92 N HA -0.097 4.643 4.740 0.000 0.000 0.194 92 N C -0.146 175.355 175.510 -0.015 0.000 1.050 92 N CA 1.602 54.557 53.050 -0.159 0.000 0.848 92 N CB 0.195 38.614 38.487 -0.112 0.000 1.038 92 N HN 0.243 nan 8.380 nan 0.000 0.423 93 T N 1.093 115.642 114.554 -0.009 0.000 2.842 93 T HA 0.261 4.611 4.350 0.000 0.000 0.308 93 T C -0.961 173.780 174.700 0.069 0.000 1.041 93 T CA -0.406 61.727 62.100 0.055 0.000 0.964 93 T CB 0.430 69.309 68.868 0.019 0.000 0.972 93 T HN 0.086 nan 8.240 nan 0.000 0.460 94 Y N 4.393 124.674 120.300 -0.031 0.000 2.805 94 Y HA 0.165 4.715 4.550 -0.000 0.000 0.337 94 Y C -1.209 174.676 175.900 -0.025 0.000 1.252 94 Y CA -1.161 56.924 58.100 -0.025 0.000 1.515 94 Y CB 0.391 38.841 38.460 -0.016 0.000 1.305 94 Y HN 0.428 nan 8.280 nan 0.000 0.600 95 P HA 0.205 nan 4.420 nan 0.000 0.281 95 P C -2.765 174.334 177.300 -0.334 0.000 1.249 95 P CA -2.060 60.973 63.100 -0.111 0.000 0.810 95 P CB 0.622 32.299 31.700 -0.037 0.000 1.008 96 P HA 0.042 nan 4.420 nan 0.000 0.263 96 P C -0.218 176.854 177.300 -0.380 0.000 1.175 96 P CA 0.784 63.580 63.100 -0.506 0.000 0.761 96 P CB -0.016 31.362 31.700 -0.537 0.000 0.794 97 T N 0.102 114.416 114.554 -0.400 0.000 2.912 97 T HA 0.665 5.015 4.350 0.000 0.000 0.299 97 T C -0.474 173.980 174.700 -0.409 0.000 1.052 97 T CA -0.645 61.276 62.100 -0.298 0.000 0.996 97 T CB 0.736 69.520 68.868 -0.139 0.000 1.070 97 T HN -0.014 nan 8.240 nan 0.000 0.465 98 F N 0.622 120.484 119.950 -0.146 0.000 2.362 98 F HA 0.752 5.279 4.527 0.000 0.000 0.340 98 F C 1.485 177.254 175.800 -0.050 0.000 1.088 98 F CA -0.274 57.644 58.000 -0.136 0.000 1.096 98 F CB 0.678 39.539 39.000 -0.233 0.000 1.486 98 F HN 0.961 nan 8.300 nan 0.000 0.500 99 G N -0.929 108.040 108.800 0.282 0.000 2.491 99 G HA2 0.410 4.370 3.960 0.000 0.000 0.327 99 G HA3 0.410 4.370 3.960 0.000 0.000 0.327 99 G C -0.058 175.006 174.900 0.274 0.000 1.189 99 G CA -0.501 44.739 45.100 0.234 0.000 0.956 99 G HN 0.693 nan 8.290 nan 0.000 0.491 100 Q N -0.059 119.868 119.800 0.212 0.000 1.978 100 Q HA 0.166 4.506 4.340 0.000 0.000 0.211 100 Q C 1.135 177.327 176.000 0.320 0.000 1.013 100 Q CA 1.362 57.285 55.803 0.200 0.000 0.869 100 Q CB -0.339 28.486 28.738 0.145 0.000 0.953 100 Q HN 1.640 nan 8.270 nan 0.000 0.415 101 G N 0.289 109.260 108.800 0.285 0.000 2.314 101 G HA2 -0.045 3.915 3.960 0.000 0.000 0.286 101 G HA3 -0.045 3.915 3.960 0.000 0.000 0.286 101 G C -0.758 174.103 174.900 -0.065 0.000 1.270 101 G CA -0.389 44.789 45.100 0.131 0.000 1.277 101 G HN 0.210 nan 8.290 nan 0.000 0.635 102 T N 1.979 116.539 114.554 0.011 0.000 2.758 102 T HA 0.273 4.623 4.350 0.000 0.000 0.281 102 T C 0.841 175.529 174.700 -0.020 0.000 0.963 102 T CA 0.708 62.828 62.100 0.034 0.000 1.201 102 T CB 0.663 69.587 68.868 0.093 0.000 0.906 102 T HN 0.782 nan 8.240 nan 0.000 0.528 103 K N 3.782 124.165 120.400 -0.028 0.000 2.218 103 K HA 0.449 4.769 4.320 0.000 0.000 0.276 103 K C -0.596 176.019 176.600 0.025 0.000 1.022 103 K CA -0.708 55.547 56.287 -0.052 0.000 0.946 103 K CB 0.704 33.179 32.500 -0.041 0.000 1.000 103 K HN 0.375 nan 8.250 nan 0.000 0.468 104 V N -0.157 119.775 119.914 0.031 0.000 2.656 104 V HA 0.618 4.738 4.120 0.000 0.000 0.307 104 V C -0.819 175.376 176.094 0.169 0.000 1.051 104 V CA -0.793 61.569 62.300 0.103 0.000 0.893 104 V CB 1.562 33.462 31.823 0.128 0.000 0.999 104 V HN 0.885 nan 8.190 nan 0.000 0.426 105 E N 3.515 123.861 120.200 0.243 0.000 2.256 105 E HA 0.587 4.937 4.350 0.000 0.000 0.267 105 E C -1.218 175.553 176.600 0.285 0.000 0.892 105 E CA -1.017 55.613 56.400 0.384 0.000 0.775 105 E CB 2.546 32.481 29.700 0.393 0.000 1.207 105 E HN 0.630 nan 8.360 nan 0.000 0.420 106 I N 2.941 123.673 120.570 0.271 0.000 2.281 106 I HA 0.140 4.310 4.170 0.000 0.000 0.293 106 I C 0.191 176.366 176.117 0.097 0.000 1.085 106 I CA -0.782 60.599 61.300 0.135 0.000 1.257 106 I CB -0.179 37.854 38.000 0.054 0.000 1.430 106 I HN 0.349 nan 8.210 nan 0.000 0.489 107 K N 7.742 128.204 120.400 0.103 0.000 2.451 107 K HA 0.122 4.442 4.320 0.000 0.000 0.280 107 K C -0.170 176.361 176.600 -0.115 0.000 1.020 107 K CA 0.389 56.726 56.287 0.082 0.000 1.008 107 K CB 0.553 33.109 32.500 0.093 0.000 0.917 107 K HN 0.638 nan 8.250 nan 0.000 0.478 108 R N 3.878 124.178 120.500 -0.334 0.000 2.515 108 R HA 0.122 4.462 4.340 0.000 0.000 0.278 108 R C -1.342 174.711 176.300 -0.412 0.000 1.107 108 R CA -0.312 55.508 56.100 -0.465 0.000 0.945 108 R CB 1.220 31.108 30.300 -0.685 0.000 1.219 108 R HN 0.919 nan 8.270 nan 0.000 0.434 109 T N 2.446 116.891 114.554 -0.182 0.000 2.657 109 T HA -0.114 4.236 4.350 0.000 0.000 0.245 109 T C 0.598 175.283 174.700 -0.025 0.000 1.021 109 T CA 0.727 62.784 62.100 -0.072 0.000 1.155 109 T CB -0.237 68.600 68.868 -0.052 0.000 1.022 109 T HN 0.427 nan 8.240 nan 0.000 0.477 110 V N 5.005 124.967 119.914 0.081 0.000 2.681 110 V HA 0.433 4.553 4.120 0.000 0.000 0.306 110 V C 0.473 176.654 176.094 0.145 0.000 1.077 110 V CA 0.830 63.233 62.300 0.172 0.000 1.224 110 V CB -0.570 31.325 31.823 0.121 0.000 0.879 110 V HN 1.264 nan 8.190 nan 0.000 0.494 111 A N 5.968 128.927 122.820 0.232 0.000 2.454 111 A HA 0.942 5.262 4.320 0.000 0.000 0.302 111 A C -0.246 177.500 177.584 0.270 0.000 1.079 111 A CA -0.318 51.837 52.037 0.198 0.000 0.731 111 A CB 1.806 20.903 19.000 0.161 0.000 1.299 111 A HN 1.992 nan 8.150 nan 0.000 0.413 112 A N 1.991 124.920 122.820 0.181 0.000 2.309 112 A HA 0.765 5.085 4.320 0.000 0.000 0.298 112 A C -2.611 175.037 177.584 0.107 0.000 1.165 112 A CA -1.620 50.519 52.037 0.170 0.000 0.821 112 A CB 0.098 19.156 19.000 0.096 0.000 1.102 112 A HN 0.503 nan 8.150 nan 0.000 0.500 113 P HA 0.168 nan 4.420 nan 0.000 0.274 113 P C -0.169 177.102 177.300 -0.049 0.000 1.504 113 P CA -0.150 62.907 63.100 -0.071 0.000 1.011 113 P CB 0.520 32.012 31.700 -0.347 0.000 1.366 114 S N 3.127 118.824 115.700 -0.004 0.000 2.457 114 S HA 0.240 4.710 4.470 0.000 0.000 0.294 114 S C 0.535 175.099 174.600 -0.060 0.000 1.201 114 S CA -0.613 57.568 58.200 -0.032 0.000 1.112 114 S CB -0.755 62.467 63.200 0.037 0.000 1.018 114 S HN 0.295 nan 8.310 nan 0.000 0.511 115 V N 1.886 121.673 119.914 -0.211 0.000 2.644 115 V HA 0.792 4.912 4.120 0.000 0.000 0.295 115 V C -0.389 175.405 176.094 -0.499 0.000 1.053 115 V CA -0.986 61.176 62.300 -0.231 0.000 0.987 115 V CB -0.013 31.683 31.823 -0.211 0.000 1.006 115 V HN 0.756 nan 8.190 nan 0.000 0.472 116 F N 2.638 122.446 119.950 -0.238 0.000 2.626 116 F HA 0.749 5.276 4.527 0.000 0.000 0.311 116 F C -0.406 175.038 175.800 -0.594 0.000 1.088 116 F CA -0.757 56.970 58.000 -0.456 0.000 0.949 116 F CB 2.348 40.980 39.000 -0.613 0.000 1.322 116 F HN 0.561 nan 8.300 nan 0.000 0.461 117 I N 2.729 122.988 120.570 -0.518 0.000 2.590 117 I HA 0.376 4.546 4.170 0.000 0.000 0.283 117 I C -1.780 174.170 176.117 -0.277 0.000 1.154 117 I CA -0.088 61.004 61.300 -0.346 0.000 1.067 117 I CB 0.651 38.585 38.000 -0.110 0.000 1.243 117 I HN 0.426 nan 8.210 nan 0.000 0.451 118 F N 7.879 127.868 119.950 0.065 0.000 2.432 118 F HA 0.595 5.122 4.527 0.000 0.000 0.329 118 F C -1.875 173.853 175.800 -0.119 0.000 1.076 118 F CA -2.253 55.740 58.000 -0.010 0.000 1.018 118 F CB 1.127 40.129 39.000 0.003 0.000 1.201 118 F HN 0.265 nan 8.300 nan 0.000 0.489 119 P HA 0.135 nan 4.420 nan 0.000 0.276 119 P C -2.594 174.725 177.300 0.031 0.000 1.235 119 P CA -1.528 61.553 63.100 -0.031 0.000 0.772 119 P CB 0.168 31.920 31.700 0.087 0.000 0.871 120 P HA 0.028 nan 4.420 nan 0.000 0.252 120 P C 0.501 177.798 177.300 -0.005 0.000 1.635 120 P CA 0.284 63.354 63.100 -0.050 0.000 1.206 120 P CB -0.490 31.090 31.700 -0.199 0.000 1.911 121 S N 2.539 118.243 115.700 0.008 0.000 2.599 121 S HA -0.083 4.387 4.470 0.000 0.000 0.303 121 S C 0.321 174.929 174.600 0.013 0.000 1.267 121 S CA -0.182 58.029 58.200 0.017 0.000 1.055 121 S CB -0.201 62.998 63.200 -0.003 0.000 0.790 121 S HN 0.240 nan 8.310 nan 0.000 0.500 122 D N 4.119 124.537 120.400 0.030 0.000 2.357 122 D HA 0.198 4.838 4.640 0.000 0.000 0.265 122 D C 0.926 177.234 176.300 0.014 0.000 1.334 122 D CA 0.597 54.616 54.000 0.032 0.000 0.984 122 D CB 0.390 41.217 40.800 0.046 0.000 1.077 122 D HN 0.813 nan 8.370 nan 0.000 0.514 123 E N 1.038 121.240 120.200 0.004 0.000 1.167 123 E HA -0.125 4.225 4.350 0.000 0.000 0.205 123 E C 0.885 177.476 176.600 -0.015 0.000 0.977 123 E CA -0.095 56.302 56.400 -0.004 0.000 0.902 123 E CB -0.265 29.431 29.700 -0.007 0.000 4.818 123 E HN 0.234 nan 8.360 nan 0.000 0.613 124 Q N 0.661 120.446 119.800 -0.026 0.000 2.432 124 Q HA 0.134 4.474 4.340 0.000 0.000 0.205 124 Q C 1.619 177.583 176.000 -0.059 0.000 0.945 124 Q CA 0.357 56.130 55.803 -0.049 0.000 0.924 124 Q CB 0.381 29.077 28.738 -0.070 0.000 1.016 124 Q HN 0.325 nan 8.270 nan 0.000 0.503 125 L N 0.549 121.753 121.223 -0.032 0.000 2.509 125 L HA -0.042 4.298 4.340 0.000 0.000 0.222 125 L C 2.164 179.036 176.870 0.003 0.000 1.123 125 L CA 0.598 55.431 54.840 -0.012 0.000 0.856 125 L CB 0.074 42.160 42.059 0.046 0.000 0.985 125 L HN 0.107 nan 8.230 nan 0.000 0.456 126 K N -1.525 118.874 120.400 -0.002 0.000 2.418 126 K HA 0.055 4.375 4.320 0.000 0.000 0.195 126 K C 1.718 178.313 176.600 -0.008 0.000 1.035 126 K CA 0.754 57.040 56.287 -0.000 0.000 1.003 126 K CB 0.051 32.551 32.500 0.001 0.000 0.793 126 K HN -0.009 nan 8.250 nan 0.000 0.494 127 S N 0.757 116.445 115.700 -0.019 0.000 2.402 127 S HA 0.015 4.485 4.470 0.000 0.000 0.229 127 S C 1.282 175.868 174.600 -0.023 0.000 1.021 127 S CA 1.151 59.337 58.200 -0.025 0.000 0.974 127 S CB -0.258 62.920 63.200 -0.037 0.000 0.800 127 S HN 0.754 nan 8.310 nan 0.000 0.484 128 G N 0.796 109.582 108.800 -0.023 0.000 2.130 128 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 128 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 128 G C -0.009 174.876 174.900 -0.026 0.000 0.999 128 G CA 0.119 45.212 45.100 -0.012 0.000 0.686 128 G HN 0.478 nan 8.290 nan 0.000 0.515 129 T N -0.152 114.365 114.554 -0.063 0.000 2.952 129 T HA 0.746 5.096 4.350 0.000 0.000 0.305 129 T C 0.156 174.743 174.700 -0.188 0.000 1.064 129 T CA 0.281 62.325 62.100 -0.094 0.000 1.008 129 T CB 1.965 70.784 68.868 -0.082 0.000 1.078 129 T HN 1.482 nan 8.240 nan 0.000 0.459 130 A N 1.951 124.633 122.820 -0.230 0.000 2.354 130 A HA 0.782 5.102 4.320 0.000 0.000 0.269 130 A C -0.011 177.365 177.584 -0.347 0.000 1.109 130 A CA -0.420 51.369 52.037 -0.414 0.000 0.800 130 A CB 0.377 19.144 19.000 -0.389 0.000 1.045 130 A HN 0.729 nan 8.150 nan 0.000 0.489 131 S N 0.373 115.836 115.700 -0.395 0.000 2.481 131 S HA 0.345 4.816 4.470 0.000 0.000 0.262 131 S C -1.022 173.418 174.600 -0.267 0.000 1.061 131 S CA -0.571 57.444 58.200 -0.308 0.000 1.039 131 S CB 1.180 64.263 63.200 -0.195 0.000 1.170 131 S HN 0.820 nan 8.310 nan 0.000 0.437 132 V N 2.532 122.257 119.914 -0.315 0.000 2.370 132 V HA 0.455 4.575 4.120 0.000 0.000 0.279 132 V C 0.186 176.377 176.094 0.162 0.000 1.029 132 V CA -0.854 61.401 62.300 -0.075 0.000 0.870 132 V CB 1.442 33.269 31.823 0.006 0.000 0.984 132 V HN 0.624 nan 8.190 nan 0.000 0.451 133 V N 4.500 124.516 119.914 0.171 0.000 2.313 133 V HA 0.092 4.212 4.120 0.000 0.000 0.252 133 V C 0.458 176.651 176.094 0.165 0.000 1.112 133 V CA -0.104 62.311 62.300 0.192 0.000 0.984 133 V CB 0.574 32.513 31.823 0.193 0.000 1.157 133 V HN 1.061 nan 8.190 nan 0.000 0.493 134 c N 8.177 126.913 118.600 0.225 0.000 2.225 134 c HA 0.734 5.304 4.570 0.000 0.000 0.328 134 c C -0.240 173.861 174.090 0.020 0.000 1.187 134 c CA -0.707 55.651 56.329 0.047 0.000 1.665 134 c CB -0.412 42.053 42.510 -0.074 0.000 2.253 134 c HN 0.813 nan 8.230 nan 0.000 0.497 135 L N 6.280 127.496 121.223 -0.013 0.000 2.330 135 L HA 0.804 5.144 4.340 0.000 0.000 0.271 135 L C -0.985 175.915 176.870 0.050 0.000 1.013 135 L CA -0.244 54.627 54.840 0.051 0.000 0.816 135 L CB 1.629 43.751 42.059 0.106 0.000 1.287 135 L HN 0.598 nan 8.230 nan 0.000 0.435 136 L N 3.918 125.181 121.223 0.067 0.000 2.637 136 L HA 0.421 4.761 4.340 0.000 0.000 0.241 136 L C -0.269 176.658 176.870 0.096 0.000 1.398 136 L CA -0.175 54.688 54.840 0.039 0.000 0.895 136 L CB 0.220 42.246 42.059 -0.054 0.000 1.183 136 L HN 0.617 nan 8.230 nan 0.000 0.497 137 N N 2.804 121.589 118.700 0.141 0.000 2.386 137 N HA -0.058 4.682 4.740 0.000 0.000 0.273 137 N C -0.382 175.178 175.510 0.082 0.000 1.331 137 N CA 0.687 53.814 53.050 0.129 0.000 0.891 137 N CB -0.052 38.556 38.487 0.201 0.000 1.139 137 N HN 0.363 nan 8.380 nan 0.000 0.487 138 N N 1.836 120.558 118.700 0.037 0.000 2.385 138 N HA -0.217 4.523 4.740 0.000 0.000 0.290 138 N C -1.267 174.287 175.510 0.073 0.000 1.440 138 N CA 1.061 54.117 53.050 0.012 0.000 0.633 138 N CB -1.495 37.006 38.487 0.023 0.000 0.927 138 N HN 0.505 nan 8.380 nan 0.000 0.496 139 F N -0.281 119.705 119.950 0.060 0.000 2.675 139 F HA 0.883 5.410 4.527 0.000 0.000 0.324 139 F C -0.992 174.987 175.800 0.298 0.000 1.106 139 F CA -1.229 56.821 58.000 0.083 0.000 0.970 139 F CB 1.498 40.371 39.000 -0.211 0.000 1.385 139 F HN 0.192 nan 8.300 nan 0.000 0.489 140 Y N 0.451 120.957 120.300 0.343 0.000 2.457 140 Y HA 0.456 5.006 4.550 0.000 0.000 0.322 140 Y C -3.048 173.032 175.900 0.300 0.000 1.218 140 Y CA -1.661 56.630 58.100 0.318 0.000 1.116 140 Y CB 2.185 40.736 38.460 0.151 0.000 1.335 140 Y HN 0.475 nan 8.280 nan 0.000 0.452 141 P HA 0.257 nan 4.420 nan 0.000 0.279 141 P C 0.050 177.297 177.300 -0.088 0.000 1.282 141 P CA -0.213 62.593 63.100 -0.491 0.000 0.788 141 P CB 0.626 32.139 31.700 -0.312 0.000 1.139 142 R N -0.371 119.959 120.500 -0.283 0.000 2.120 142 R HA -0.095 4.245 4.340 0.000 0.000 0.234 142 R C 0.029 176.264 176.300 -0.108 0.000 1.123 142 R CA 1.171 57.063 56.100 -0.346 0.000 0.975 142 R CB -1.094 28.687 30.300 -0.865 0.000 0.866 142 R HN 0.243 nan 8.270 nan 0.000 0.446 143 E N 1.662 121.805 120.200 -0.095 0.000 2.672 143 E HA 0.044 4.394 4.350 0.000 0.000 0.234 143 E C -0.898 175.710 176.600 0.014 0.000 1.162 143 E CA 0.810 57.175 56.400 -0.058 0.000 0.952 143 E CB 0.399 30.055 29.700 -0.074 0.000 0.987 143 E HN 0.468 nan 8.360 nan 0.000 0.507 144 A N 4.158 126.975 122.820 -0.005 0.000 2.331 144 A HA 0.563 4.883 4.320 0.000 0.000 0.320 144 A C -0.236 177.337 177.584 -0.017 0.000 1.138 144 A CA -0.767 51.272 52.037 0.002 0.000 0.790 144 A CB 1.005 19.976 19.000 -0.049 0.000 1.206 144 A HN 0.361 nan 8.150 nan 0.000 0.470 145 K N 2.934 123.324 120.400 -0.017 0.000 2.646 145 K HA 0.487 4.807 4.320 0.000 0.000 0.210 145 K C -1.652 174.922 176.600 -0.043 0.000 1.020 145 K CA -0.203 56.070 56.287 -0.024 0.000 1.040 145 K CB 1.110 33.598 32.500 -0.021 0.000 1.253 145 K HN 0.446 nan 8.250 nan 0.000 0.532 146 V N 4.489 124.372 119.914 -0.051 0.000 2.318 146 V HA 0.220 4.340 4.120 0.000 0.000 0.271 146 V C -0.300 175.752 176.094 -0.071 0.000 1.030 146 V CA -0.465 61.774 62.300 -0.101 0.000 0.844 146 V CB 1.263 33.007 31.823 -0.131 0.000 1.015 146 V HN 0.649 nan 8.190 nan 0.000 0.460 147 Q N 4.026 123.775 119.800 -0.085 0.000 2.372 147 Q HA 0.303 4.643 4.340 0.000 0.000 0.259 147 Q C -0.994 174.994 176.000 -0.021 0.000 0.993 147 Q CA -0.431 55.366 55.803 -0.010 0.000 0.854 147 Q CB 1.670 30.410 28.738 0.003 0.000 1.231 147 Q HN 0.711 nan 8.270 nan 0.000 0.462 148 W N 3.431 124.743 121.300 0.020 0.000 2.170 148 W HA 0.141 4.801 4.660 0.000 0.000 0.336 148 W C 0.365 176.902 176.519 0.030 0.000 1.283 148 W CA 0.133 57.502 57.345 0.041 0.000 1.224 148 W CB 0.676 30.173 29.460 0.062 0.000 1.132 148 W HN 0.353 nan 8.180 nan 0.000 0.571 149 K N 0.921 121.524 120.400 0.339 0.000 2.553 149 K HA 0.564 4.884 4.320 0.000 0.000 0.250 149 K C -1.722 174.936 176.600 0.097 0.000 0.953 149 K CA -0.937 55.447 56.287 0.162 0.000 0.800 149 K CB 1.165 33.705 32.500 0.066 0.000 1.243 149 K HN 0.183 nan 8.250 nan 0.000 0.435 150 V N 3.005 122.894 119.914 -0.041 0.000 2.385 150 V HA 0.107 4.227 4.120 0.000 0.000 0.269 150 V C 0.072 175.992 176.094 -0.291 0.000 1.043 150 V CA -0.225 61.885 62.300 -0.317 0.000 0.906 150 V CB 0.510 32.071 31.823 -0.436 0.000 0.995 150 V HN 1.030 nan 8.190 nan 0.000 0.467 151 D N 4.484 124.719 120.400 -0.276 0.000 2.737 151 D HA -0.196 4.444 4.640 0.000 0.000 0.238 151 D C 0.318 176.558 176.300 -0.099 0.000 1.157 151 D CA 0.789 54.689 54.000 -0.167 0.000 0.694 151 D CB -0.676 40.022 40.800 -0.170 0.000 1.021 151 D HN 0.952 nan 8.370 nan 0.000 0.420 152 N N -1.564 117.097 118.700 -0.066 0.000 2.738 152 N HA -0.165 4.575 4.740 0.000 0.000 0.249 152 N C -0.620 174.869 175.510 -0.035 0.000 1.047 152 N CA 1.322 54.350 53.050 -0.038 0.000 0.707 152 N CB -0.812 37.657 38.487 -0.030 0.000 0.937 152 N HN 0.633 nan 8.380 nan 0.000 0.545 153 A N 0.049 122.847 122.820 -0.035 0.000 2.429 153 A HA 0.599 4.919 4.320 0.000 0.000 0.289 153 A C -0.144 177.437 177.584 -0.005 0.000 1.043 153 A CA -0.761 51.260 52.037 -0.026 0.000 0.722 153 A CB 1.010 19.985 19.000 -0.042 0.000 1.243 153 A HN 0.212 nan 8.150 nan 0.000 0.415 154 L N 2.347 123.573 121.223 0.006 0.000 2.499 154 L HA 0.150 4.490 4.340 0.000 0.000 0.273 154 L C 0.622 177.508 176.870 0.027 0.000 1.195 154 L CA 0.277 55.131 54.840 0.024 0.000 0.882 154 L CB 0.188 42.258 42.059 0.017 0.000 1.133 154 L HN 0.737 nan 8.230 nan 0.000 0.483 155 Q N 1.565 121.395 119.800 0.051 0.000 2.204 155 Q HA 0.457 4.797 4.340 0.000 0.000 0.254 155 Q C -0.805 175.222 176.000 0.045 0.000 0.981 155 Q CA -0.764 55.068 55.803 0.048 0.000 0.897 155 Q CB 2.120 30.899 28.738 0.069 0.000 1.273 155 Q HN 0.581 nan 8.270 nan 0.000 0.464 156 S N 0.345 116.065 115.700 0.034 0.000 2.438 156 S HA 0.446 4.916 4.470 0.000 0.000 0.316 156 S C 0.228 174.846 174.600 0.030 0.000 1.084 156 S CA -0.246 57.971 58.200 0.029 0.000 1.107 156 S CB 1.176 64.388 63.200 0.020 0.000 0.981 156 S HN 0.913 nan 8.310 nan 0.000 0.466 157 G N 3.124 111.944 108.800 0.033 0.000 2.412 157 G HA2 -0.302 3.658 3.960 0.000 0.000 0.297 157 G HA3 -0.302 3.658 3.960 0.000 0.000 0.297 157 G C 0.565 175.480 174.900 0.025 0.000 0.965 157 G CA 0.761 45.879 45.100 0.030 0.000 1.134 157 G HN 0.702 nan 8.290 nan 0.000 0.511 158 N N -0.508 118.213 118.700 0.035 0.000 2.482 158 N HA 0.072 4.812 4.740 0.000 0.000 0.179 158 N C 1.811 177.313 175.510 -0.013 0.000 1.039 158 N CA 1.025 54.082 53.050 0.012 0.000 0.884 158 N CB 0.223 38.726 38.487 0.026 0.000 1.113 158 N HN 0.654 nan 8.380 nan 0.000 0.440 159 S N -0.519 115.208 115.700 0.045 0.000 2.608 159 S HA 0.262 4.732 4.470 0.000 0.000 0.261 159 S C -0.023 174.602 174.600 0.043 0.000 1.314 159 S CA -0.541 57.697 58.200 0.062 0.000 0.992 159 S CB 1.212 64.588 63.200 0.294 0.000 0.935 159 S HN 0.276 nan 8.310 nan 0.000 0.564 160 Q N 0.350 120.181 119.800 0.053 0.000 2.309 160 Q HA 0.504 4.844 4.340 0.000 0.000 0.270 160 Q C -1.447 174.598 176.000 0.075 0.000 1.023 160 Q CA -0.267 55.561 55.803 0.041 0.000 0.758 160 Q CB 1.632 30.372 28.738 0.003 0.000 1.247 160 Q HN 0.739 nan 8.270 nan 0.000 0.455 161 E N 1.665 121.902 120.200 0.062 0.000 2.191 161 E HA 0.723 5.073 4.350 0.000 0.000 0.278 161 E C -1.458 175.171 176.600 0.050 0.000 0.972 161 E CA -0.168 56.270 56.400 0.063 0.000 0.804 161 E CB 1.587 31.318 29.700 0.052 0.000 1.110 161 E HN 0.490 nan 8.360 nan 0.000 0.394 162 S N 2.503 118.235 115.700 0.053 0.000 2.579 162 S HA 0.768 5.238 4.470 0.000 0.000 0.272 162 S C -2.006 172.623 174.600 0.049 0.000 1.141 162 S CA -0.662 57.567 58.200 0.048 0.000 0.843 162 S CB 1.505 64.736 63.200 0.050 0.000 1.122 162 S HN 0.400 nan 8.310 nan 0.000 0.468 163 V N 3.472 123.415 119.914 0.049 0.000 2.737 163 V HA 0.572 4.692 4.120 0.000 0.000 0.298 163 V C -0.253 175.887 176.094 0.078 0.000 1.163 163 V CA -0.073 62.259 62.300 0.054 0.000 0.925 163 V CB 1.621 33.454 31.823 0.017 0.000 1.037 163 V HN 1.180 nan 8.190 nan 0.000 0.433 164 T N 2.687 117.299 114.554 0.096 0.000 2.860 164 T HA 0.504 4.854 4.350 0.000 0.000 0.299 164 T C 0.029 174.824 174.700 0.157 0.000 1.045 164 T CA -0.302 61.859 62.100 0.102 0.000 1.071 164 T CB 1.120 70.028 68.868 0.066 0.000 0.985 164 T HN 0.777 nan 8.240 nan 0.000 0.537 165 E N 0.970 121.247 120.200 0.129 0.000 2.344 165 E HA 0.114 4.464 4.350 0.000 0.000 0.270 165 E C 0.222 176.774 176.600 -0.080 0.000 1.021 165 E CA -0.093 56.399 56.400 0.153 0.000 0.887 165 E CB 0.561 30.392 29.700 0.219 0.000 0.997 165 E HN 0.654 nan 8.360 nan 0.000 0.429 166 Q N 2.649 122.227 119.800 -0.369 0.000 2.431 166 Q HA -0.172 4.168 4.340 0.000 0.000 0.349 166 Q C -0.517 175.050 176.000 -0.720 0.000 1.119 166 Q CA 0.372 55.633 55.803 -0.903 0.000 1.065 166 Q CB 0.432 28.299 28.738 -1.451 0.000 1.149 166 Q HN 0.479 nan 8.270 nan 0.000 0.403 167 D N 1.294 121.404 120.400 -0.484 0.000 2.424 167 D HA -0.035 4.605 4.640 0.000 0.000 0.244 167 D C 0.690 176.849 176.300 -0.234 0.000 1.134 167 D CA 0.418 54.254 54.000 -0.274 0.000 0.881 167 D CB 1.229 41.912 40.800 -0.194 0.000 1.191 167 D HN 0.568 nan 8.370 nan 0.000 0.445 168 S N 3.036 118.673 115.700 -0.106 0.000 2.423 168 S HA -0.156 4.314 4.470 0.000 0.000 0.231 168 S C 1.396 175.980 174.600 -0.027 0.000 1.014 168 S CA 1.472 59.660 58.200 -0.020 0.000 0.965 168 S CB 0.014 63.234 63.200 0.033 0.000 0.785 168 S HN 0.579 nan 8.310 nan 0.000 0.495 169 K N 0.643 121.013 120.400 -0.051 0.000 2.190 169 K HA 0.190 4.511 4.320 0.000 0.000 0.202 169 K C 1.160 177.723 176.600 -0.061 0.000 1.045 169 K CA 1.080 57.343 56.287 -0.041 0.000 0.976 169 K CB -0.337 32.145 32.500 -0.030 0.000 0.849 169 K HN 0.532 nan 8.250 nan 0.000 0.468 170 D N -0.543 119.804 120.400 -0.088 0.000 2.503 170 D HA 0.109 4.749 4.640 0.000 0.000 0.218 170 D C -0.801 175.404 176.300 -0.158 0.000 1.183 170 D CA -0.453 53.486 54.000 -0.102 0.000 0.827 170 D CB 0.726 41.479 40.800 -0.078 0.000 1.034 170 D HN -0.028 nan 8.370 nan 0.000 0.510 171 S N 0.018 115.599 115.700 -0.197 0.000 3.527 171 S HA -0.113 4.357 4.470 0.000 0.000 0.409 171 S C -0.206 174.211 174.600 -0.304 0.000 0.900 171 S CA 0.899 58.924 58.200 -0.292 0.000 1.320 171 S CB -2.216 60.824 63.200 -0.267 0.000 0.915 171 S HN 0.785 nan 8.310 nan 0.000 0.575 172 T N -0.606 113.771 114.554 -0.295 0.000 2.921 172 T HA 0.662 5.012 4.350 0.000 0.000 0.297 172 T C -0.490 174.020 174.700 -0.317 0.000 1.013 172 T CA -0.843 61.128 62.100 -0.215 0.000 0.990 172 T CB 0.924 69.741 68.868 -0.085 0.000 1.023 172 T HN 0.172 nan 8.240 nan 0.000 0.447 173 Y N 1.045 121.248 120.300 -0.160 0.000 2.314 173 Y HA 0.594 5.144 4.550 0.000 0.000 0.334 173 Y C 1.081 176.748 175.900 -0.389 0.000 1.266 173 Y CA -0.391 57.553 58.100 -0.260 0.000 1.391 173 Y CB 1.077 39.399 38.460 -0.230 0.000 1.306 173 Y HN 0.722 nan 8.280 nan 0.000 0.558 174 S N 1.716 117.422 115.700 0.010 0.000 2.541 174 S HA 0.573 5.043 4.470 0.000 0.000 0.280 174 S C -1.479 173.202 174.600 0.136 0.000 1.112 174 S CA -0.665 57.585 58.200 0.083 0.000 0.925 174 S CB 1.652 64.884 63.200 0.053 0.000 1.067 174 S HN 0.475 nan 8.310 nan 0.000 0.479 175 L N 1.827 123.152 121.223 0.171 0.000 2.334 175 L HA 0.833 5.173 4.340 0.000 0.000 0.270 175 L C -0.343 176.577 176.870 0.083 0.000 1.018 175 L CA 0.018 54.921 54.840 0.105 0.000 0.811 175 L CB 2.072 44.174 42.059 0.071 0.000 1.271 175 L HN 0.629 nan 8.230 nan 0.000 0.443 176 S N 1.498 117.243 115.700 0.076 0.000 2.776 176 S HA 0.595 5.065 4.470 0.000 0.000 0.284 176 S C -1.356 173.308 174.600 0.106 0.000 1.160 176 S CA -0.420 57.834 58.200 0.089 0.000 1.051 176 S CB 0.920 64.168 63.200 0.081 0.000 1.037 176 S HN 0.661 nan 8.310 nan 0.000 0.485 177 S N 3.296 119.089 115.700 0.154 0.000 2.500 177 S HA 0.836 5.306 4.470 0.000 0.000 0.301 177 S C -0.849 173.962 174.600 0.352 0.000 1.092 177 S CA -0.305 58.046 58.200 0.251 0.000 1.030 177 S CB 1.271 64.648 63.200 0.295 0.000 1.031 177 S HN 0.740 nan 8.310 nan 0.000 0.483 178 T N 4.184 118.868 114.554 0.217 0.000 2.893 178 T HA 0.471 4.821 4.350 0.000 0.000 0.293 178 T C -0.695 173.861 174.700 -0.240 0.000 1.027 178 T CA -0.572 61.545 62.100 0.028 0.000 0.988 178 T CB 1.361 70.222 68.868 -0.012 0.000 1.043 178 T HN 0.614 nan 8.240 nan 0.000 0.461 179 L N 2.477 123.333 121.223 -0.611 0.000 2.334 179 L HA 0.565 4.905 4.340 0.000 0.000 0.277 179 L C -0.265 176.373 176.870 -0.387 0.000 1.075 179 L CA -0.188 54.207 54.840 -0.742 0.000 0.804 179 L CB 1.051 42.379 42.059 -1.219 0.000 1.174 179 L HN 0.722 nan 8.230 nan 0.000 0.438 180 T N 5.968 120.370 114.554 -0.254 0.000 2.756 180 T HA 0.647 4.997 4.350 0.000 0.000 0.290 180 T C -0.438 174.201 174.700 -0.100 0.000 0.985 180 T CA -0.390 61.620 62.100 -0.150 0.000 0.955 180 T CB 0.658 69.471 68.868 -0.092 0.000 0.930 180 T HN 0.404 nan 8.240 nan 0.000 0.451 181 L N 1.475 122.646 121.223 -0.087 0.000 2.653 181 L HA 0.422 4.762 4.340 0.000 0.000 0.257 181 L C -0.193 176.671 176.870 -0.010 0.000 0.969 181 L CA -0.998 53.834 54.840 -0.013 0.000 0.869 181 L CB 2.548 44.643 42.059 0.060 0.000 1.439 181 L HN 0.549 nan 8.230 nan 0.000 0.414 182 S N 0.738 116.457 115.700 0.031 0.000 2.603 182 S HA 0.155 4.625 4.470 0.000 0.000 0.268 182 S C 0.836 175.472 174.600 0.060 0.000 1.317 182 S CA -0.601 57.616 58.200 0.029 0.000 1.012 182 S CB 1.324 64.544 63.200 0.034 0.000 0.926 182 S HN 0.500 nan 8.310 nan 0.000 0.539 183 K N 1.254 121.682 120.400 0.047 0.000 2.281 183 K HA -0.111 4.209 4.320 0.000 0.000 0.203 183 K C 1.920 178.583 176.600 0.105 0.000 1.046 183 K CA 1.202 57.539 56.287 0.084 0.000 0.938 183 K CB -0.718 31.814 32.500 0.053 0.000 0.737 183 K HN 0.689 nan 8.250 nan 0.000 0.458 184 A N 0.889 123.752 122.820 0.072 0.000 1.930 184 A HA -0.149 4.171 4.320 0.000 0.000 0.217 184 A C 1.639 179.262 177.584 0.064 0.000 1.175 184 A CA 1.825 53.893 52.037 0.052 0.000 0.627 184 A CB -0.321 18.699 19.000 0.033 0.000 0.815 184 A HN 0.297 nan 8.150 nan 0.000 0.443 185 D N -2.031 118.441 120.400 0.120 0.000 2.149 185 D HA -0.081 4.559 4.640 0.000 0.000 0.201 185 D C 1.651 178.122 176.300 0.286 0.000 0.972 185 D CA 1.154 55.271 54.000 0.195 0.000 0.835 185 D CB -0.301 40.651 40.800 0.253 0.000 0.966 185 D HN 0.532 nan 8.370 nan 0.000 0.476 186 Y N 1.854 122.234 120.300 0.133 0.000 2.181 186 Y HA -0.148 4.402 4.550 0.000 0.000 0.288 186 Y C 1.754 177.720 175.900 0.111 0.000 1.146 186 Y CA 1.275 59.458 58.100 0.137 0.000 1.164 186 Y CB 0.077 38.544 38.460 0.012 0.000 0.982 186 Y HN -0.142 nan 8.280 nan 0.000 0.515 187 E N 0.178 120.373 120.200 -0.007 0.000 2.347 187 E HA -0.096 4.254 4.350 0.000 0.000 0.196 187 E C 1.789 178.316 176.600 -0.121 0.000 1.008 187 E CA 0.808 57.138 56.400 -0.118 0.000 0.852 187 E CB -0.034 29.645 29.700 -0.034 0.000 0.783 187 E HN 0.556 nan 8.360 nan 0.000 0.505 188 K N -0.459 119.864 120.400 -0.129 0.000 2.141 188 K HA 0.046 4.366 4.320 0.000 0.000 0.202 188 K C 0.857 177.290 176.600 -0.278 0.000 1.045 188 K CA 0.447 56.587 56.287 -0.245 0.000 0.971 188 K CB 0.227 32.499 32.500 -0.380 0.000 0.795 188 K HN 0.117 nan 8.250 nan 0.000 0.459 189 H N -0.165 118.905 119.070 -0.000 0.000 2.488 189 H HA 0.149 4.705 4.556 0.000 0.000 0.347 189 H C 0.520 175.831 175.328 -0.028 0.000 1.174 189 H CA 0.243 56.264 56.048 -0.045 0.000 1.307 189 H CB 2.028 31.720 29.762 -0.116 0.000 1.517 189 H HN -0.121 nan 8.280 nan 0.000 0.554 190 K N 0.352 120.788 120.400 0.060 0.000 2.443 190 K HA 0.173 4.493 4.320 0.000 0.000 0.200 190 K C -0.347 176.279 176.600 0.043 0.000 1.278 190 K CA 0.187 56.501 56.287 0.044 0.000 0.925 190 K CB 0.733 33.238 32.500 0.008 0.000 1.225 190 K HN 0.252 nan 8.250 nan 0.000 0.514 191 V N 2.579 122.438 119.914 -0.091 0.000 2.461 191 V HA 0.297 4.417 4.120 0.000 0.000 0.275 191 V C -1.082 174.864 176.094 -0.247 0.000 1.047 191 V CA -0.178 62.073 62.300 -0.082 0.000 0.955 191 V CB 0.498 32.275 31.823 -0.076 0.000 0.988 191 V HN 0.133 nan 8.190 nan 0.000 0.471 192 Y N 2.539 122.927 120.300 0.147 0.000 2.362 192 Y HA 0.685 5.235 4.550 0.000 0.000 0.326 192 Y C -0.002 176.076 175.900 0.297 0.000 1.083 192 Y CA -0.471 57.788 58.100 0.264 0.000 1.073 192 Y CB 2.178 40.828 38.460 0.317 0.000 1.211 192 Y HN 0.751 nan 8.280 nan 0.000 0.433 193 A N 1.679 124.745 122.820 0.410 0.000 2.488 193 A HA 0.731 5.051 4.320 0.000 0.000 0.298 193 A C -0.986 176.481 177.584 -0.194 0.000 1.044 193 A CA -0.833 51.261 52.037 0.095 0.000 0.693 193 A CB 0.428 19.448 19.000 0.034 0.000 1.272 193 A HN 0.895 nan 8.150 nan 0.000 0.402 194 c N 0.978 119.228 118.600 -0.584 0.000 2.330 194 c HA 0.743 5.313 4.570 0.000 0.000 0.344 194 c C 0.118 173.994 174.090 -0.356 0.000 1.273 194 c CA -0.786 55.105 56.329 -0.731 0.000 1.879 194 c CB 0.485 42.332 42.510 -1.106 0.000 2.376 194 c HN 0.752 nan 8.230 nan 0.000 0.534 195 E N 2.316 122.363 120.200 -0.255 0.000 2.069 195 E HA 0.168 4.518 4.350 0.000 0.000 0.254 195 E C -0.313 176.207 176.600 -0.133 0.000 1.088 195 E CA -0.027 56.283 56.400 -0.149 0.000 1.017 195 E CB 1.146 30.792 29.700 -0.091 0.000 1.226 195 E HN 0.673 nan 8.360 nan 0.000 0.458 196 V N 2.974 122.801 119.914 -0.144 0.000 2.420 196 V HA -0.045 4.075 4.120 0.000 0.000 0.274 196 V C 1.398 177.460 176.094 -0.053 0.000 1.003 196 V CA 0.730 62.965 62.300 -0.107 0.000 1.092 196 V CB -0.316 31.434 31.823 -0.121 0.000 1.002 196 V HN 0.465 nan 8.190 nan 0.000 0.473 197 T N 0.966 115.500 114.554 -0.033 0.000 3.258 197 T HA 0.147 4.497 4.350 0.000 0.000 0.259 197 T C 0.429 175.131 174.700 0.003 0.000 0.963 197 T CA -0.409 61.679 62.100 -0.020 0.000 0.919 197 T CB -0.551 68.298 68.868 -0.031 0.000 1.110 197 T HN 0.697 nan 8.240 nan 0.000 0.550 198 H N 1.212 120.232 119.070 -0.083 0.000 2.771 198 H HA 0.101 4.657 4.556 0.000 0.000 0.364 198 H C 1.031 176.328 175.328 -0.051 0.000 1.133 198 H CA 0.200 56.199 56.048 -0.082 0.000 1.423 198 H CB 0.933 30.628 29.762 -0.112 0.000 1.425 198 H HN 0.363 nan 8.280 nan 0.000 0.606 199 Q N 2.670 122.064 119.800 -0.677 0.000 2.437 199 Q HA -0.078 4.262 4.340 0.000 0.000 0.210 199 Q C 1.865 177.714 176.000 -0.252 0.000 0.972 199 Q CA 0.864 56.423 55.803 -0.407 0.000 0.903 199 Q CB -0.128 28.380 28.738 -0.383 0.000 0.967 199 Q HN 0.960 nan 8.270 nan 0.000 0.486 200 G N 1.048 109.741 108.800 -0.178 0.000 2.491 200 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 200 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 200 G C 0.783 175.721 174.900 0.063 0.000 1.180 200 G CA 0.410 45.587 45.100 0.128 0.000 0.774 200 G HN 0.208 nan 8.290 nan 0.000 0.562 201 L N 0.408 121.661 121.223 0.050 0.000 2.400 201 L HA 0.301 4.641 4.340 0.000 0.000 0.264 201 L C 1.559 178.424 176.870 -0.008 0.000 1.061 201 L CA 0.194 55.043 54.840 0.015 0.000 0.799 201 L CB 1.487 43.552 42.059 0.010 0.000 1.240 201 L HN 0.297 nan 8.230 nan 0.000 0.461 202 S N -1.275 114.418 115.700 -0.011 0.000 2.634 202 S HA 0.231 4.701 4.470 0.000 0.000 0.221 202 S C 0.356 174.944 174.600 -0.019 0.000 0.952 202 S CA -0.372 57.817 58.200 -0.018 0.000 0.930 202 S CB 0.057 63.248 63.200 -0.014 0.000 0.780 202 S HN 0.476 nan 8.310 nan 0.000 0.498 203 S N 1.866 117.555 115.700 -0.018 0.000 2.535 203 S HA 0.536 5.006 4.470 0.000 0.000 0.272 203 S C -2.914 171.673 174.600 -0.022 0.000 1.149 203 S CA -1.034 57.153 58.200 -0.021 0.000 0.888 203 S CB 1.327 64.516 63.200 -0.019 0.000 1.110 203 S HN 0.079 nan 8.310 nan 0.000 0.463 204 P HA 0.204 nan 4.420 nan 0.000 0.267 204 P C -1.306 175.970 177.300 -0.041 0.000 1.195 204 P CA -0.229 62.850 63.100 -0.034 0.000 0.773 204 P CB 0.366 32.043 31.700 -0.038 0.000 0.837 205 V N 2.018 121.899 119.914 -0.055 0.000 2.686 205 V HA 0.483 4.603 4.120 0.000 0.000 0.306 205 V C -0.255 175.782 176.094 -0.095 0.000 1.065 205 V CA -0.283 61.975 62.300 -0.069 0.000 0.894 205 V CB 2.461 34.242 31.823 -0.070 0.000 1.004 205 V HN 0.522 nan 8.190 nan 0.000 0.424 206 T N 4.962 119.460 114.554 -0.093 0.000 2.928 206 T HA 0.534 4.884 4.350 0.000 0.000 0.296 206 T C -0.924 173.718 174.700 -0.097 0.000 1.000 206 T CA -0.798 61.237 62.100 -0.108 0.000 0.989 206 T CB 1.516 70.332 68.868 -0.086 0.000 1.005 206 T HN 0.459 nan 8.240 nan 0.000 0.442 207 K N 1.901 122.230 120.400 -0.118 0.000 2.318 207 K HA 0.879 5.199 4.320 0.000 0.000 0.249 207 K C -0.645 175.932 176.600 -0.038 0.000 0.942 207 K CA -0.812 55.423 56.287 -0.086 0.000 0.808 207 K CB 2.385 34.807 32.500 -0.130 0.000 1.189 207 K HN 0.582 nan 8.250 nan 0.000 0.428 208 S N 0.566 116.287 115.700 0.034 0.000 2.720 208 S HA 0.739 5.209 4.470 0.000 0.000 0.287 208 S C -1.483 173.244 174.600 0.212 0.000 1.168 208 S CA -0.844 57.433 58.200 0.128 0.000 0.832 208 S CB 1.216 64.490 63.200 0.124 0.000 1.166 208 S HN 0.556 nan 8.310 nan 0.000 0.493 209 F N 0.265 120.314 119.950 0.165 0.000 2.628 209 F HA 0.714 5.241 4.527 0.000 0.000 0.309 209 F C -1.577 174.330 175.800 0.178 0.000 1.108 209 F CA -0.791 57.303 58.000 0.157 0.000 0.971 209 F CB 0.919 40.017 39.000 0.164 0.000 1.279 209 F HN 0.362 nan 8.300 nan 0.000 0.441 210 N N 3.086 121.800 118.700 0.024 0.000 2.417 210 N HA 0.370 5.110 4.740 0.000 0.000 0.300 210 N C 0.631 176.092 175.510 -0.080 0.000 1.102 210 N CA -0.724 52.295 53.050 -0.052 0.000 0.886 210 N CB 2.272 40.764 38.487 0.009 0.000 1.203 210 N HN 0.935 nan 8.380 nan 0.000 0.496 211 R N 1.154 121.595 120.500 -0.097 0.000 2.115 211 R HA 0.013 4.353 4.340 0.000 0.000 0.226 211 R C 1.197 177.492 176.300 -0.008 0.000 1.100 211 R CA 1.195 57.267 56.100 -0.047 0.000 0.980 211 R CB -0.313 29.889 30.300 -0.164 0.000 0.875 211 R HN 0.645 nan 8.270 nan 0.000 0.445 212 G N 0.004 108.792 108.800 -0.019 0.000 3.279 212 G HA2 -0.024 3.936 3.960 0.000 0.000 0.230 212 G HA3 -0.024 3.936 3.960 0.000 0.000 0.230 212 G C -0.230 174.680 174.900 0.016 0.000 1.230 212 G CA -0.189 44.910 45.100 -0.002 0.000 0.891 212 G HN 0.356 nan 8.290 nan 0.000 0.518 213 E N 0.166 120.385 120.200 0.031 0.000 3.846 213 E HA 0.201 4.551 4.350 0.000 0.000 0.216 213 E C -0.172 176.467 176.600 0.064 0.000 1.092 213 E CA -0.552 55.876 56.400 0.046 0.000 1.370 213 E CB 0.392 30.125 29.700 0.055 0.000 1.227 213 E HN 0.214 nan 8.360 nan 0.000 0.442 214 C N 0.000 119.334 119.300 0.056 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.055 59.018 0.062 0.000 1.963 214 C CB 0.000 27.773 27.740 0.056 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568