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 2zr1_1_D DATA FIRST_RESID 5 DATA SEQUENCE SKICSSHYEP TVRIGGRDGL cVDVSDNAYN NGNPIILWKc KDQLEVNQLW DATA SEQUENCE TLKSDKTIRS KGKcLTTYGY APGNYVMIYD cSSAVAEATY WDIWDNGTII DATA SEQUENCE NPKSGLVLSA ESSSMGGTLT VQKNDYRMRQ GWRTGNDTSP FVTSIAGFFK DATA SEQUENCE LcMEAHGNSM WLDVcDITKE EQQWAVYPDG SIRPVQNTNN cLTCEEHKQG DATA SEQUENCE ATIVMMGcSN AWASQRWVFK SDGTIYNLYD DMVMDVKSSD PSLKQIILWP DATA SEQUENCE YTGNANQMWA TLF 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.608 174.600 0.013 0.000 1.055 5 S CA 0.000 58.210 58.200 0.016 0.000 1.107 5 S CB 0.000 63.209 63.200 0.014 0.000 0.593 6 K N 0.724 121.132 120.400 0.013 0.000 4.047 6 K HA 0.588 4.908 4.320 -0.000 0.000 0.172 6 K C -0.132 176.474 176.600 0.010 0.000 1.146 6 K CA -0.092 56.201 56.287 0.010 0.000 1.760 6 K CB -0.059 32.446 32.500 0.008 0.000 2.442 6 K HN 0.247 nan 8.250 nan 0.000 0.539 7 I N 1.677 122.251 120.570 0.007 0.000 2.532 7 I HA 0.146 4.316 4.170 -0.000 0.000 0.292 7 I C -0.632 175.489 176.117 0.006 0.000 1.014 7 I CA -0.544 60.759 61.300 0.005 0.000 1.340 7 I CB 0.673 38.673 38.000 0.000 0.000 1.422 7 I HN 0.511 nan 8.210 nan 0.000 0.528 8 C N 4.135 123.440 119.300 0.008 0.000 2.702 8 C HA 0.116 4.576 4.460 -0.000 0.000 0.411 8 C C 0.940 175.915 174.990 -0.026 0.000 1.286 8 C CA -0.562 58.464 59.018 0.014 0.000 1.979 8 C CB -0.795 26.962 27.740 0.028 0.000 2.728 8 C HN 0.784 nan 8.230 nan 0.000 0.652 9 S N 1.932 117.593 115.700 -0.065 0.000 2.423 9 S HA 0.189 4.659 4.470 -0.000 0.000 0.302 9 S C 0.684 174.981 174.600 -0.505 0.000 1.143 9 S CA -0.221 57.810 58.200 -0.283 0.000 1.080 9 S CB 0.003 62.930 63.200 -0.454 0.000 1.081 9 S HN 0.916 nan 8.310 nan 0.000 0.522 10 S N 2.764 118.294 115.700 -0.284 0.000 3.334 10 S HA 0.271 4.741 4.470 -0.000 0.000 0.188 10 S C 0.228 174.709 174.600 -0.198 0.000 1.404 10 S CA -0.643 57.435 58.200 -0.203 0.000 1.040 10 S CB -0.418 62.746 63.200 -0.059 0.000 1.352 10 S HN 0.885 nan 8.310 nan 0.000 0.501 11 H N -1.844 117.037 119.070 -0.315 0.000 3.540 11 H HA 0.352 4.908 4.556 -0.000 0.000 0.259 11 H C -0.971 174.264 175.328 -0.154 0.000 1.197 11 H CA -0.781 55.135 56.048 -0.220 0.000 1.136 11 H CB -0.720 28.897 29.762 -0.242 0.000 1.605 11 H HN 0.415 nan 8.280 nan 0.000 0.657 12 Y N 2.729 122.967 120.300 -0.103 0.000 2.650 12 Y HA 0.177 4.727 4.550 -0.000 0.000 0.331 12 Y C 0.370 176.302 175.900 0.054 0.000 1.165 12 Y CA -0.127 57.978 58.100 0.008 0.000 1.473 12 Y CB 0.503 38.909 38.460 -0.090 0.000 1.224 12 Y HN 0.349 nan 8.280 nan 0.000 0.533 13 E N 6.040 126.381 120.200 0.234 0.000 2.267 13 E HA 0.227 4.577 4.350 -0.000 0.000 0.241 13 E C -2.399 174.279 176.600 0.130 0.000 0.950 13 E CA -1.898 54.594 56.400 0.154 0.000 0.776 13 E CB 0.560 30.335 29.700 0.125 0.000 1.207 13 E HN 0.441 nan 8.360 nan 0.000 0.436 14 P HA 0.143 nan 4.420 nan 0.000 0.277 14 P C -0.542 176.807 177.300 0.081 0.000 1.240 14 P CA -0.377 62.772 63.100 0.081 0.000 0.798 14 P CB 1.243 32.980 31.700 0.061 0.000 0.979 15 T N 1.236 115.829 114.554 0.065 0.000 2.833 15 T HA 0.483 4.833 4.350 -0.000 0.000 0.297 15 T C 0.192 174.933 174.700 0.068 0.000 1.015 15 T CA -0.447 61.695 62.100 0.069 0.000 0.963 15 T CB 0.781 69.673 68.868 0.039 0.000 0.955 15 T HN 0.423 nan 8.240 nan 0.000 0.449 16 V N 1.132 121.107 119.914 0.102 0.000 3.119 16 V HA 0.736 4.856 4.120 -0.000 0.000 0.311 16 V C -0.623 175.567 176.094 0.160 0.000 1.259 16 V CA -1.625 60.735 62.300 0.100 0.000 1.067 16 V CB 1.854 33.726 31.823 0.081 0.000 1.123 16 V HN 0.652 nan 8.190 nan 0.000 0.463 17 R N 0.227 120.812 120.500 0.142 0.000 2.596 17 R HA 0.718 5.058 4.340 -0.000 0.000 0.267 17 R C -1.031 175.370 176.300 0.169 0.000 1.026 17 R CA -0.708 55.508 56.100 0.193 0.000 1.087 17 R CB 1.617 32.001 30.300 0.141 0.000 1.132 17 R HN 0.726 nan 8.270 nan 0.000 0.531 18 I N 1.102 121.780 120.570 0.181 0.000 2.464 18 I HA 0.256 4.426 4.170 -0.000 0.000 0.277 18 I C 0.462 176.692 176.117 0.189 0.000 1.040 18 I CA -0.618 60.745 61.300 0.104 0.000 1.153 18 I CB 1.674 39.602 38.000 -0.120 0.000 1.274 18 I HN 0.625 nan 8.210 nan 0.000 0.469 19 G N 3.259 112.176 108.800 0.196 0.000 2.448 19 G HA2 0.674 4.634 3.960 -0.000 0.000 0.285 19 G HA3 0.674 4.634 3.960 -0.000 0.000 0.285 19 G C 0.062 175.127 174.900 0.275 0.000 1.176 19 G CA 0.000 45.219 45.100 0.198 0.000 0.852 19 G HN 0.720 nan 8.290 nan 0.000 0.530 20 G N -0.046 108.869 108.800 0.191 0.000 3.111 20 G HA2 0.391 4.351 3.960 -0.000 0.000 0.158 20 G HA3 0.391 4.351 3.960 -0.000 0.000 0.158 20 G C -0.280 174.539 174.900 -0.135 0.000 1.161 20 G CA -0.824 44.236 45.100 -0.066 0.000 1.025 20 G HN 0.644 nan 8.290 nan 0.000 0.619 21 R N 1.153 121.475 120.500 -0.297 0.000 2.504 21 R HA 0.087 4.427 4.340 -0.000 0.000 0.291 21 R C -0.357 175.933 176.300 -0.017 0.000 0.974 21 R CA 1.093 57.093 56.100 -0.168 0.000 1.077 21 R CB -0.228 29.949 30.300 -0.206 0.000 0.926 21 R HN 0.546 nan 8.270 nan 0.000 0.407 22 D N 2.819 123.256 120.400 0.061 0.000 2.945 22 D HA -0.187 4.453 4.640 -0.000 0.000 0.225 22 D C 0.727 177.173 176.300 0.242 0.000 1.158 22 D CA 1.537 55.636 54.000 0.164 0.000 0.805 22 D CB -1.389 39.435 40.800 0.040 0.000 1.098 22 D HN 0.983 nan 8.370 nan 0.000 0.426 23 G N -0.722 108.208 108.800 0.217 0.000 2.187 23 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.261 23 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.261 23 G C 0.424 175.338 174.900 0.024 0.000 1.000 23 G CA 0.702 45.818 45.100 0.027 0.000 0.718 23 G HN 0.526 nan 8.290 nan 0.000 0.519 24 L N -0.805 120.452 121.223 0.055 0.000 2.439 24 L HA 0.464 4.804 4.340 -0.000 0.000 0.261 24 L C 1.021 177.971 176.870 0.135 0.000 1.153 24 L CA -0.834 54.042 54.840 0.060 0.000 0.808 24 L CB 1.021 43.111 42.059 0.051 0.000 1.126 24 L HN 0.219 nan 8.230 nan 0.000 0.460 25 c N 0.965 119.658 118.600 0.156 0.000 2.366 25 c HA 0.329 4.899 4.570 -0.000 0.000 0.345 25 c C 0.420 174.664 174.090 0.257 0.000 1.209 25 c CA -0.835 55.619 56.329 0.208 0.000 2.050 25 c CB 1.429 44.053 42.510 0.190 0.000 2.359 25 c HN 0.428 nan 8.230 nan 0.000 0.527 26 V N 3.848 123.912 119.914 0.250 0.000 2.377 26 V HA 0.079 4.199 4.120 -0.000 0.000 0.254 26 V C 0.265 176.600 176.094 0.402 0.000 1.060 26 V CA 0.716 63.144 62.300 0.213 0.000 1.068 26 V CB -0.497 31.271 31.823 -0.091 0.000 1.113 26 V HN 0.793 nan 8.190 nan 0.000 0.484 27 D N 3.528 124.116 120.400 0.314 0.000 2.332 27 D HA 0.436 5.076 4.640 -0.000 0.000 0.252 27 D C -0.499 175.913 176.300 0.186 0.000 1.050 27 D CA -0.345 53.805 54.000 0.250 0.000 0.970 27 D CB 2.183 43.121 40.800 0.230 0.000 1.141 27 D HN 0.229 nan 8.370 nan 0.000 0.485 28 V N 2.256 122.188 119.914 0.030 0.000 2.294 28 V HA 0.188 4.308 4.120 -0.000 0.000 0.272 28 V C 0.027 175.995 176.094 -0.209 0.000 1.027 28 V CA -0.877 61.362 62.300 -0.102 0.000 0.823 28 V CB 0.755 32.369 31.823 -0.347 0.000 1.030 28 V HN 0.642 nan 8.190 nan 0.000 0.457 29 S N 4.973 120.587 115.700 -0.143 0.000 4.531 29 S HA -0.150 4.320 4.470 -0.000 0.000 0.544 29 S C 0.731 175.187 174.600 -0.241 0.000 0.972 29 S CA 1.085 59.178 58.200 -0.180 0.000 1.138 29 S CB -0.864 62.267 63.200 -0.115 0.000 1.052 29 S HN 1.362 nan 8.310 nan 0.000 0.472 30 D N 1.895 122.126 120.400 -0.283 0.000 2.779 30 D HA -0.293 4.347 4.640 -0.000 0.000 0.223 30 D C 0.299 176.472 176.300 -0.211 0.000 1.227 30 D CA 0.849 54.697 54.000 -0.254 0.000 0.653 30 D CB -1.727 38.943 40.800 -0.217 0.000 0.973 30 D HN 0.658 nan 8.370 nan 0.000 0.402 31 N N -1.195 117.363 118.700 -0.236 0.000 2.666 31 N HA -0.302 4.438 4.740 -0.000 0.000 0.248 31 N C -0.410 174.929 175.510 -0.286 0.000 1.118 31 N CA 1.199 54.114 53.050 -0.225 0.000 0.722 31 N CB -0.966 37.493 38.487 -0.046 0.000 1.050 31 N HN 0.907 nan 8.380 nan 0.000 0.550 32 A N 0.474 123.070 122.820 -0.372 0.000 2.309 32 A HA 0.443 4.763 4.320 -0.000 0.000 0.290 32 A C -0.033 177.287 177.584 -0.440 0.000 1.206 32 A CA -0.238 51.641 52.037 -0.265 0.000 0.850 32 A CB 0.215 19.112 19.000 -0.171 0.000 1.118 32 A HN 0.344 nan 8.150 nan 0.000 0.523 33 Y N 2.084 122.356 120.300 -0.046 0.000 2.660 33 Y HA 0.096 4.646 4.550 -0.000 0.000 0.254 33 Y C 0.977 176.845 175.900 -0.052 0.000 1.176 33 Y CA -0.930 57.143 58.100 -0.046 0.000 1.195 33 Y CB 0.205 38.628 38.460 -0.061 0.000 1.190 33 Y HN 0.789 nan 8.280 nan 0.000 0.535 34 N N 0.605 119.326 118.700 0.035 0.000 2.513 34 N HA -0.053 4.687 4.740 -0.000 0.000 0.268 34 N C -0.552 174.934 175.510 -0.041 0.000 1.180 34 N CA -0.103 52.941 53.050 -0.009 0.000 0.948 34 N CB 0.438 38.915 38.487 -0.016 0.000 1.083 34 N HN 0.320 nan 8.380 nan 0.000 0.455 35 N N 0.478 119.087 118.700 -0.150 0.000 2.294 35 N HA 0.078 4.818 4.740 -0.000 0.000 0.263 35 N C 1.124 176.591 175.510 -0.071 0.000 1.281 35 N CA 0.996 53.844 53.050 -0.336 0.000 0.846 35 N CB 0.139 38.130 38.487 -0.826 0.000 1.061 35 N HN 0.874 nan 8.380 nan 0.000 0.478 36 G N 1.798 110.691 108.800 0.156 0.000 2.254 36 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.225 36 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.225 36 G C 0.195 175.260 174.900 0.276 0.000 1.003 36 G CA -0.532 44.751 45.100 0.306 0.000 0.622 36 G HN 0.631 nan 8.290 nan 0.000 0.507 37 N N 2.823 121.618 118.700 0.157 0.000 2.412 37 N HA 0.214 4.954 4.740 -0.000 0.000 0.258 37 N C -1.903 173.724 175.510 0.194 0.000 1.236 37 N CA -0.339 52.784 53.050 0.123 0.000 0.882 37 N CB 1.144 39.638 38.487 0.012 0.000 1.066 37 N HN 0.285 nan 8.380 nan 0.000 0.465 38 P HA 0.099 nan 4.420 nan 0.000 0.272 38 P C -0.401 177.001 177.300 0.171 0.000 1.230 38 P CA -0.172 63.135 63.100 0.346 0.000 0.788 38 P CB 0.975 32.861 31.700 0.310 0.000 0.949 39 I N 2.815 123.481 120.570 0.161 0.000 2.392 39 I HA 0.435 4.605 4.170 -0.000 0.000 0.295 39 I C 0.894 177.078 176.117 0.112 0.000 0.985 39 I CA -0.808 60.558 61.300 0.109 0.000 1.221 39 I CB 0.844 38.865 38.000 0.036 0.000 1.366 39 I HN 0.439 nan 8.210 nan 0.000 0.467 40 I N 2.836 123.480 120.570 0.124 0.000 3.239 40 I HA 0.556 4.726 4.170 -0.000 0.000 0.314 40 I C -1.439 174.800 176.117 0.204 0.000 1.126 40 I CA -1.120 60.274 61.300 0.156 0.000 0.973 40 I CB 2.680 40.777 38.000 0.162 0.000 1.252 40 I HN 0.244 nan 8.210 nan 0.000 0.463 41 L N 3.251 124.616 121.223 0.236 0.000 2.277 41 L HA 0.392 4.732 4.340 -0.000 0.000 0.284 41 L C -1.037 176.015 176.870 0.303 0.000 1.028 41 L CA -0.195 54.800 54.840 0.257 0.000 0.835 41 L CB 0.957 43.151 42.059 0.225 0.000 1.215 41 L HN 0.588 nan 8.230 nan 0.000 0.425 42 W N 4.011 125.365 121.300 0.091 0.000 2.736 42 W HA 0.294 4.954 4.660 -0.000 0.000 0.355 42 W C -0.236 176.322 176.519 0.065 0.000 1.102 42 W CA -1.066 56.318 57.345 0.066 0.000 1.164 42 W CB 1.878 31.369 29.460 0.052 0.000 1.422 42 W HN 0.311 nan 8.180 nan 0.000 0.572 43 K N 2.484 122.456 120.400 -0.712 0.000 2.504 43 K HA -0.023 4.297 4.320 -0.000 0.000 0.278 43 K C -0.687 175.903 176.600 -0.017 0.000 1.025 43 K CA 0.431 56.477 56.287 -0.402 0.000 1.093 43 K CB -0.206 31.939 32.500 -0.592 0.000 0.873 43 K HN 0.353 nan 8.250 nan 0.000 0.483 44 c N 6.755 125.364 118.600 0.014 0.000 2.667 44 c HA 0.084 4.654 4.570 -0.000 0.000 0.392 44 c C 0.438 174.569 174.090 0.068 0.000 1.332 44 c CA -0.457 55.916 56.329 0.073 0.000 1.594 44 c CB -1.340 41.196 42.510 0.044 0.000 2.345 44 c HN 0.727 nan 8.230 nan 0.000 0.594 45 K N 2.247 122.716 120.400 0.116 0.000 2.276 45 K HA 0.042 4.361 4.320 -0.000 0.000 0.259 45 K C 0.702 177.339 176.600 0.061 0.000 1.001 45 K CA -0.258 56.090 56.287 0.101 0.000 0.927 45 K CB 0.547 33.124 32.500 0.129 0.000 0.969 45 K HN 0.523 nan 8.250 nan 0.000 0.490 46 D N 0.969 121.399 120.400 0.049 0.000 2.310 46 D HA -0.100 4.540 4.640 -0.000 0.000 0.212 46 D C 0.104 176.423 176.300 0.030 0.000 0.965 46 D CA 1.276 55.295 54.000 0.032 0.000 0.879 46 D CB 0.255 41.071 40.800 0.026 0.000 0.921 46 D HN 0.299 nan 8.370 nan 0.000 0.510 47 Q N 0.290 120.112 119.800 0.037 0.000 2.309 47 Q HA 0.273 4.613 4.340 -0.000 0.000 0.264 47 Q C -0.158 175.861 176.000 0.032 0.000 1.008 47 Q CA -0.710 55.111 55.803 0.029 0.000 0.853 47 Q CB 2.464 31.218 28.738 0.026 0.000 1.314 47 Q HN 0.042 nan 8.270 nan 0.000 0.448 48 L N 3.189 124.426 121.223 0.023 0.000 2.448 48 L HA 0.135 4.475 4.340 -0.000 0.000 0.278 48 L C 0.544 177.419 176.870 0.009 0.000 1.201 48 L CA 0.562 55.414 54.840 0.020 0.000 1.036 48 L CB -0.695 41.373 42.059 0.014 0.000 1.325 48 L HN 0.441 nan 8.230 nan 0.000 0.441 49 E N 1.716 121.925 120.200 0.014 0.000 2.313 49 E HA 0.130 4.480 4.350 -0.000 0.000 0.272 49 E C 1.165 177.749 176.600 -0.027 0.000 1.038 49 E CA -0.500 55.900 56.400 0.001 0.000 0.863 49 E CB 2.229 31.938 29.700 0.015 0.000 1.060 49 E HN 0.172 nan 8.360 nan 0.000 0.402 50 V N 2.529 122.419 119.914 -0.040 0.000 2.324 50 V HA -0.341 3.779 4.120 -0.000 0.000 0.250 50 V C 2.036 178.068 176.094 -0.103 0.000 1.060 50 V CA 2.295 64.546 62.300 -0.082 0.000 1.042 50 V CB -0.826 30.951 31.823 -0.077 0.000 0.650 50 V HN 0.674 nan 8.190 nan 0.000 0.450 51 N N 0.547 119.238 118.700 -0.016 0.000 2.585 51 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 51 N C 1.344 176.781 175.510 -0.122 0.000 1.102 51 N CA 1.180 54.204 53.050 -0.043 0.000 0.920 51 N CB -0.273 38.176 38.487 -0.064 0.000 0.963 51 N HN 0.670 nan 8.380 nan 0.000 0.447 52 Q N -0.327 119.413 119.800 -0.101 0.000 2.139 52 Q HA 0.364 4.704 4.340 -0.000 0.000 0.219 52 Q C -0.449 175.517 176.000 -0.058 0.000 0.805 52 Q CA -0.145 55.660 55.803 0.003 0.000 1.024 52 Q CB 1.215 30.011 28.738 0.096 0.000 1.163 52 Q HN 0.296 nan 8.270 nan 0.000 0.485 53 L N 0.574 121.620 121.223 -0.294 0.000 2.329 53 L HA 0.537 4.877 4.340 -0.000 0.000 0.279 53 L C -1.246 175.320 176.870 -0.506 0.000 1.014 53 L CA -0.746 53.963 54.840 -0.217 0.000 0.814 53 L CB 1.112 43.097 42.059 -0.123 0.000 1.257 53 L HN 0.052 nan 8.230 nan 0.000 0.424 54 W N 0.903 122.207 121.300 0.006 0.000 2.915 54 W HA 0.500 5.160 4.660 -0.000 0.000 0.337 54 W C -0.373 176.148 176.519 0.004 0.000 1.102 54 W CA -0.496 56.847 57.345 -0.004 0.000 1.224 54 W CB 2.096 31.532 29.460 -0.040 0.000 1.416 54 W HN 0.191 nan 8.180 nan 0.000 0.503 55 T N 3.604 118.289 114.554 0.219 0.000 2.758 55 T HA 0.391 4.741 4.350 -0.000 0.000 0.285 55 T C -0.114 174.682 174.700 0.160 0.000 0.981 55 T CA -0.643 61.546 62.100 0.147 0.000 0.965 55 T CB 0.313 69.234 68.868 0.088 0.000 0.927 55 T HN 0.163 nan 8.240 nan 0.000 0.448 56 L N 4.939 126.243 121.223 0.135 0.000 2.448 56 L HA 0.226 4.566 4.340 -0.000 0.000 0.278 56 L C 0.800 177.740 176.870 0.117 0.000 1.201 56 L CA -0.549 54.364 54.840 0.123 0.000 1.036 56 L CB -0.296 41.826 42.059 0.106 0.000 1.325 56 L HN 0.302 nan 8.230 nan 0.000 0.441 57 K N 1.061 121.535 120.400 0.124 0.000 2.295 57 K HA 0.131 4.451 4.320 -0.000 0.000 0.270 57 K C 1.232 177.891 176.600 0.099 0.000 1.011 57 K CA -0.120 56.234 56.287 0.111 0.000 0.953 57 K CB 1.264 33.835 32.500 0.118 0.000 0.956 57 K HN 0.331 nan 8.250 nan 0.000 0.477 58 S N 1.720 117.469 115.700 0.081 0.000 2.380 58 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 58 S C 1.058 175.686 174.600 0.046 0.000 1.043 58 S CA 2.056 60.292 58.200 0.060 0.000 1.038 58 S CB -0.299 62.930 63.200 0.049 0.000 0.872 58 S HN 0.737 nan 8.310 nan 0.000 0.456 59 D N 0.979 121.413 120.400 0.056 0.000 2.390 59 D HA -0.075 4.565 4.640 -0.000 0.000 0.235 59 D C 0.008 176.330 176.300 0.037 0.000 1.040 59 D CA 0.270 54.289 54.000 0.032 0.000 0.923 59 D CB -0.864 39.992 40.800 0.092 0.000 0.886 59 D HN 0.362 nan 8.370 nan 0.000 0.532 60 K N -0.627 119.821 120.400 0.079 0.000 3.239 60 K HA -0.141 4.179 4.320 -0.000 0.000 0.270 60 K C -0.485 176.259 176.600 0.241 0.000 1.049 60 K CA 0.995 57.355 56.287 0.121 0.000 0.769 60 K CB -2.511 30.018 32.500 0.048 0.000 1.305 60 K HN 0.587 nan 8.250 nan 0.000 0.469 61 T N -2.143 112.557 114.554 0.243 0.000 2.861 61 T HA 0.685 5.035 4.350 -0.000 0.000 0.287 61 T C 0.075 174.915 174.700 0.233 0.000 1.003 61 T CA -1.058 61.221 62.100 0.300 0.000 0.977 61 T CB 1.437 70.469 68.868 0.273 0.000 0.996 61 T HN 0.211 nan 8.240 nan 0.000 0.448 62 I N 3.416 124.117 120.570 0.218 0.000 2.282 62 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 62 I C 0.784 177.115 176.117 0.356 0.000 1.090 62 I CA -0.686 60.717 61.300 0.171 0.000 1.231 62 I CB 0.239 38.154 38.000 -0.143 0.000 1.434 62 I HN 0.418 nan 8.210 nan 0.000 0.487 63 R N 3.466 124.159 120.500 0.322 0.000 2.457 63 R HA 0.592 4.932 4.340 -0.000 0.000 0.284 63 R C -0.241 176.150 176.300 0.151 0.000 1.024 63 R CA -0.521 55.734 56.100 0.258 0.000 1.025 63 R CB 1.832 32.214 30.300 0.135 0.000 1.063 63 R HN 0.447 nan 8.270 nan 0.000 0.493 64 S N 1.273 116.950 115.700 -0.038 0.000 2.776 64 S HA 0.172 4.642 4.470 -0.000 0.000 0.284 64 S C -0.390 174.017 174.600 -0.322 0.000 1.160 64 S CA -0.656 57.334 58.200 -0.351 0.000 1.051 64 S CB 0.407 63.054 63.200 -0.923 0.000 1.037 64 S HN 0.734 nan 8.310 nan 0.000 0.485 65 K N 3.147 123.338 120.400 -0.348 0.000 3.160 65 K HA -0.230 4.090 4.320 -0.000 0.000 0.280 65 K C 0.887 177.289 176.600 -0.331 0.000 1.154 65 K CA 1.369 57.387 56.287 -0.448 0.000 0.822 65 K CB -1.585 30.339 32.500 -0.960 0.000 1.239 65 K HN 1.533 nan 8.250 nan 0.000 0.489 66 G N -0.949 107.745 108.800 -0.176 0.000 2.345 66 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 66 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 66 G C -0.191 174.694 174.900 -0.025 0.000 1.058 66 G CA 0.284 45.329 45.100 -0.092 0.000 0.632 66 G HN 0.189 nan 8.290 nan 0.000 0.508 67 K N 0.550 120.938 120.400 -0.020 0.000 2.126 67 K HA 0.628 4.948 4.320 -0.000 0.000 0.257 67 K C 0.183 176.881 176.600 0.164 0.000 1.007 67 K CA -0.307 56.031 56.287 0.085 0.000 0.928 67 K CB 1.120 33.697 32.500 0.128 0.000 1.013 67 K HN 0.315 nan 8.250 nan 0.000 0.473 68 c N 1.624 120.346 118.600 0.203 0.000 2.366 68 c HA 0.295 4.865 4.570 -0.000 0.000 0.345 68 c C 0.291 174.547 174.090 0.276 0.000 1.209 68 c CA -0.936 55.538 56.329 0.241 0.000 2.050 68 c CB 0.327 42.956 42.510 0.197 0.000 2.359 68 c HN 0.678 nan 8.230 nan 0.000 0.527 69 L N 3.992 125.382 121.223 0.278 0.000 2.565 69 L HA 0.279 4.619 4.340 -0.000 0.000 0.275 69 L C 0.257 177.290 176.870 0.272 0.000 1.137 69 L CA 1.445 56.377 54.840 0.152 0.000 0.915 69 L CB -0.205 41.704 42.059 -0.249 0.000 1.232 69 L HN 0.826 nan 8.230 nan 0.000 0.473 70 T N 2.460 117.130 114.554 0.194 0.000 2.912 70 T HA 0.596 4.946 4.350 -0.000 0.000 0.288 70 T C -0.209 174.536 174.700 0.076 0.000 1.030 70 T CA -0.489 61.699 62.100 0.147 0.000 1.020 70 T CB 1.500 70.376 68.868 0.013 0.000 1.056 70 T HN 0.638 nan 8.240 nan 0.000 0.480 71 T N 0.114 114.699 114.554 0.053 0.000 2.829 71 T HA 0.337 4.687 4.350 -0.000 0.000 0.282 71 T C 0.793 175.402 174.700 -0.152 0.000 0.990 71 T CA -0.817 61.280 62.100 -0.005 0.000 1.028 71 T CB 0.907 69.816 68.868 0.070 0.000 0.951 71 T HN 0.556 nan 8.240 nan 0.000 0.460 72 Y N 3.785 123.911 120.300 -0.289 0.000 2.053 72 Y HA 0.156 4.706 4.550 -0.000 0.000 0.277 72 Y C 1.181 176.923 175.900 -0.264 0.000 1.159 72 Y CA 2.193 60.156 58.100 -0.228 0.000 1.125 72 Y CB -0.552 37.887 38.460 -0.036 0.000 0.969 72 Y HN 0.997 nan 8.280 nan 0.000 0.492 73 G N -3.267 105.456 108.800 -0.129 0.000 2.813 73 G HA2 0.349 4.309 3.960 -0.000 0.000 0.288 73 G HA3 0.349 4.309 3.960 -0.000 0.000 0.288 73 G C -1.709 173.022 174.900 -0.283 0.000 1.409 73 G CA -0.689 44.183 45.100 -0.380 0.000 0.849 73 G HN 0.035 nan 8.290 nan 0.000 0.500 74 Y N 0.213 120.488 120.300 -0.041 0.000 2.746 74 Y HA 0.642 5.192 4.550 -0.000 0.000 0.312 74 Y C 1.032 176.922 175.900 -0.016 0.000 1.117 74 Y CA -0.922 57.147 58.100 -0.053 0.000 1.324 74 Y CB -0.115 38.298 38.460 -0.079 0.000 1.173 74 Y HN 0.616 nan 8.280 nan 0.000 0.529 75 A N 0.098 122.982 122.820 0.107 0.000 2.365 75 A HA 0.721 5.041 4.320 -0.000 0.000 0.318 75 A C -2.870 174.761 177.584 0.079 0.000 1.091 75 A CA -2.223 49.865 52.037 0.085 0.000 0.763 75 A CB 1.069 20.112 19.000 0.071 0.000 1.248 75 A HN -0.038 nan 8.150 nan 0.000 0.442 76 P HA 0.238 nan 4.420 nan 0.000 0.257 76 P C 0.988 178.322 177.300 0.057 0.000 1.189 76 P CA 2.203 65.335 63.100 0.054 0.000 0.780 76 P CB 0.411 32.133 31.700 0.038 0.000 0.772 77 G N 2.572 111.414 108.800 0.070 0.000 2.255 77 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.196 77 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.196 77 G C 0.125 175.084 174.900 0.098 0.000 0.998 77 G CA -0.622 44.519 45.100 0.068 0.000 0.656 77 G HN 0.473 nan 8.290 nan 0.000 0.490 78 N N 1.184 119.961 118.700 0.128 0.000 2.497 78 N HA 0.446 5.186 4.740 -0.000 0.000 0.271 78 N C 0.355 175.998 175.510 0.222 0.000 1.142 78 N CA 0.009 53.175 53.050 0.194 0.000 0.965 78 N CB 0.625 39.236 38.487 0.206 0.000 1.077 78 N HN 0.564 nan 8.380 nan 0.000 0.462 79 Y N 0.335 120.663 120.300 0.048 0.000 2.299 79 Y HA 0.442 4.992 4.550 -0.000 0.000 0.335 79 Y C 0.324 176.287 175.900 0.104 0.000 1.287 79 Y CA -1.393 56.740 58.100 0.055 0.000 1.424 79 Y CB -0.016 38.453 38.460 0.015 0.000 1.326 79 Y HN 0.226 nan 8.280 nan 0.000 0.567 80 V N 2.825 122.642 119.914 -0.162 0.000 2.532 80 V HA 0.660 4.780 4.120 -0.000 0.000 0.295 80 V C -0.107 175.810 176.094 -0.295 0.000 1.041 80 V CA -0.966 61.196 62.300 -0.230 0.000 0.926 80 V CB 0.883 32.629 31.823 -0.129 0.000 0.992 80 V HN 1.179 nan 8.190 nan 0.000 0.457 81 M N 3.869 123.320 119.600 -0.247 0.000 2.791 81 M HA 0.777 5.257 4.480 -0.000 0.000 0.286 81 M C -1.388 174.977 176.300 0.109 0.000 1.238 81 M CA -0.846 54.423 55.300 -0.052 0.000 0.762 81 M CB 2.163 34.729 32.600 -0.057 0.000 1.758 81 M HN 0.599 nan 8.290 nan 0.000 0.447 82 I N 0.912 121.587 120.570 0.175 0.000 2.428 82 I HA 0.622 4.792 4.170 -0.000 0.000 0.296 82 I C -1.846 174.432 176.117 0.270 0.000 0.985 82 I CA -0.151 61.284 61.300 0.224 0.000 1.260 82 I CB 1.276 39.384 38.000 0.179 0.000 1.389 82 I HN 0.647 nan 8.210 nan 0.000 0.484 83 Y N 3.947 124.313 120.300 0.110 0.000 2.604 83 Y HA 0.216 4.766 4.550 -0.000 0.000 0.331 83 Y C -1.027 174.912 175.900 0.065 0.000 1.158 83 Y CA -1.183 56.961 58.100 0.073 0.000 1.056 83 Y CB 1.150 39.634 38.460 0.040 0.000 1.330 83 Y HN 0.656 nan 8.280 nan 0.000 0.457 84 D N 2.124 122.577 120.400 0.089 0.000 2.412 84 D HA 0.053 4.693 4.640 -0.000 0.000 0.257 84 D C 0.614 177.040 176.300 0.210 0.000 1.217 84 D CA 0.465 54.529 54.000 0.107 0.000 0.897 84 D CB 0.624 41.436 40.800 0.021 0.000 1.132 84 D HN 0.629 nan 8.370 nan 0.000 0.493 85 c N 2.531 121.215 118.600 0.141 0.000 2.399 85 c HA -0.095 4.475 4.570 -0.000 0.000 0.296 85 c C 2.255 176.398 174.090 0.088 0.000 1.415 85 c CA 0.487 56.886 56.329 0.116 0.000 1.798 85 c CB -1.116 41.454 42.510 0.101 0.000 1.802 85 c HN 0.617 nan 8.230 nan 0.000 0.549 86 S N -0.271 115.484 115.700 0.091 0.000 2.514 86 S HA -0.001 4.469 4.470 -0.000 0.000 0.223 86 S C 1.864 176.510 174.600 0.077 0.000 1.046 86 S CA 0.379 58.619 58.200 0.067 0.000 0.914 86 S CB 0.030 63.260 63.200 0.051 0.000 0.807 86 S HN 0.640 nan 8.310 nan 0.000 0.497 87 S N 1.638 117.417 115.700 0.133 0.000 2.501 87 S HA 0.410 4.880 4.470 -0.000 0.000 0.220 87 S C 0.915 175.621 174.600 0.176 0.000 0.997 87 S CA 0.187 58.489 58.200 0.170 0.000 0.919 87 S CB 0.069 63.395 63.200 0.209 0.000 0.778 87 S HN 0.563 nan 8.310 nan 0.000 0.523 88 A N 1.230 124.123 122.820 0.122 0.000 2.242 88 A HA 0.649 4.969 4.320 -0.000 0.000 0.304 88 A C -0.065 177.426 177.584 -0.154 0.000 1.100 88 A CA -0.509 51.415 52.037 -0.188 0.000 0.860 88 A CB 0.390 19.133 19.000 -0.429 0.000 1.168 88 A HN 0.109 nan 8.150 nan 0.000 0.503 89 V N 1.527 121.307 119.914 -0.224 0.000 2.439 89 V HA 0.264 4.384 4.120 -0.000 0.000 0.271 89 V C 1.675 177.636 176.094 -0.221 0.000 1.040 89 V CA 0.529 62.727 62.300 -0.170 0.000 1.002 89 V CB 0.036 31.773 31.823 -0.144 0.000 1.000 89 V HN 1.115 nan 8.190 nan 0.000 0.477 90 A N 4.516 127.199 122.820 -0.229 0.000 1.940 90 A HA -0.190 4.130 4.320 -0.000 0.000 0.221 90 A C 2.039 179.059 177.584 -0.940 0.000 1.190 90 A CA 1.761 53.530 52.037 -0.445 0.000 0.647 90 A CB -0.314 18.562 19.000 -0.208 0.000 0.821 90 A HN 0.806 nan 8.150 nan 0.000 0.457 91 E N -0.505 119.383 120.200 -0.520 0.000 2.265 91 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 91 E C 1.973 178.355 176.600 -0.364 0.000 0.996 91 E CA 1.044 57.188 56.400 -0.427 0.000 0.832 91 E CB -0.390 29.201 29.700 -0.182 0.000 0.756 91 E HN 0.633 nan 8.360 nan 0.000 0.491 92 A N 0.707 123.383 122.820 -0.240 0.000 2.251 92 A HA -0.006 4.314 4.320 -0.000 0.000 0.209 92 A C 1.878 179.327 177.584 -0.225 0.000 1.187 92 A CA 1.147 53.099 52.037 -0.141 0.000 0.823 92 A CB -0.195 18.719 19.000 -0.143 0.000 0.846 92 A HN 0.229 nan 8.150 nan 0.000 0.486 93 T N -4.132 110.213 114.554 -0.348 0.000 3.044 93 T HA 0.344 4.694 4.350 -0.000 0.000 0.260 93 T C -0.183 174.490 174.700 -0.045 0.000 1.019 93 T CA -0.337 61.690 62.100 -0.122 0.000 0.921 93 T CB -0.364 68.446 68.868 -0.096 0.000 1.053 93 T HN 0.152 nan 8.240 nan 0.000 0.533 94 Y N 0.675 120.824 120.300 -0.251 0.000 2.334 94 Y HA 0.636 5.186 4.550 -0.000 0.000 0.328 94 Y C -0.511 175.059 175.900 -0.550 0.000 1.130 94 Y CA -2.466 55.498 58.100 -0.226 0.000 1.163 94 Y CB 0.612 38.959 38.460 -0.187 0.000 1.207 94 Y HN 0.223 nan 8.280 nan 0.000 0.471 95 W N 1.457 122.821 121.300 0.107 0.000 3.217 95 W HA 0.445 5.105 4.660 -0.000 0.000 0.323 95 W C -1.417 175.091 176.519 -0.018 0.000 1.216 95 W CA -0.773 56.562 57.345 -0.017 0.000 1.194 95 W CB 1.569 30.975 29.460 -0.090 0.000 1.397 95 W HN 0.300 nan 8.180 nan 0.000 0.537 96 D N 3.033 123.527 120.400 0.158 0.000 2.471 96 D HA 0.274 4.914 4.640 -0.000 0.000 0.245 96 D C -0.387 175.952 176.300 0.065 0.000 1.116 96 D CA -0.423 53.665 54.000 0.147 0.000 0.853 96 D CB 1.579 42.541 40.800 0.270 0.000 1.123 96 D HN 0.100 nan 8.370 nan 0.000 0.540 97 I N 2.006 122.672 120.570 0.159 0.000 2.329 97 I HA 0.143 4.313 4.170 -0.000 0.000 0.295 97 I C 0.350 176.672 176.117 0.343 0.000 1.109 97 I CA -0.717 60.673 61.300 0.150 0.000 1.297 97 I CB -0.731 37.335 38.000 0.111 0.000 1.433 97 I HN 0.169 nan 8.210 nan 0.000 0.509 98 W N 4.848 126.218 121.300 0.118 0.000 2.183 98 W HA 0.162 4.822 4.660 -0.000 0.000 0.348 98 W C 1.435 178.023 176.519 0.114 0.000 1.257 98 W CA -0.857 56.557 57.345 0.115 0.000 1.324 98 W CB 0.095 29.639 29.460 0.141 0.000 1.144 98 W HN 0.603 nan 8.180 nan 0.000 0.622 99 D N -0.943 119.636 120.400 0.298 0.000 2.378 99 D HA -0.180 4.460 4.640 -0.000 0.000 0.227 99 D C 0.703 177.133 176.300 0.218 0.000 1.012 99 D CA 0.986 55.103 54.000 0.195 0.000 0.905 99 D CB -0.216 40.648 40.800 0.106 0.000 0.895 99 D HN 0.156 nan 8.370 nan 0.000 0.532 100 N N 0.211 119.095 118.700 0.307 0.000 2.422 100 N HA 0.104 4.844 4.740 -0.000 0.000 0.181 100 N C 1.387 177.069 175.510 0.285 0.000 1.080 100 N CA 0.936 54.165 53.050 0.297 0.000 0.893 100 N CB 0.738 39.457 38.487 0.386 0.000 0.973 100 N HN 0.449 nan 8.380 nan 0.000 0.456 101 G N 0.722 109.697 108.800 0.291 0.000 2.130 101 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 101 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 101 G C -0.291 174.791 174.900 0.303 0.000 0.999 101 G CA 0.129 45.385 45.100 0.260 0.000 0.686 101 G HN 0.287 nan 8.290 nan 0.000 0.515 102 T N 1.291 116.035 114.554 0.317 0.000 2.797 102 T HA 0.678 5.028 4.350 -0.000 0.000 0.279 102 T C 0.163 174.889 174.700 0.043 0.000 0.991 102 T CA -0.601 61.637 62.100 0.231 0.000 0.979 102 T CB 2.084 71.092 68.868 0.233 0.000 0.943 102 T HN 0.234 nan 8.240 nan 0.000 0.444 103 I N 4.103 124.691 120.570 0.030 0.000 2.330 103 I HA 0.486 4.656 4.170 -0.000 0.000 0.289 103 I C -0.148 175.932 176.117 -0.063 0.000 1.001 103 I CA -0.659 60.577 61.300 -0.107 0.000 1.193 103 I CB 0.963 38.767 38.000 -0.327 0.000 1.345 103 I HN 0.655 nan 8.210 nan 0.000 0.461 104 I N 6.480 126.943 120.570 -0.179 0.000 2.646 104 I HA 0.372 4.542 4.170 -0.000 0.000 0.299 104 I C -0.402 175.639 176.117 -0.126 0.000 1.036 104 I CA -0.633 60.549 61.300 -0.196 0.000 1.074 104 I CB 2.431 40.026 38.000 -0.675 0.000 1.258 104 I HN 0.560 nan 8.210 nan 0.000 0.430 105 N N 7.327 125.810 118.700 -0.362 0.000 2.426 105 N HA 0.305 5.045 4.740 -0.000 0.000 0.257 105 N C -2.310 172.970 175.510 -0.383 0.000 1.002 105 N CA -1.629 50.980 53.050 -0.735 0.000 0.942 105 N CB 2.135 39.957 38.487 -1.109 0.000 1.112 105 N HN 0.327 nan 8.380 nan 0.000 0.499 106 P HA -0.189 nan 4.420 nan 0.000 0.211 106 P C 1.184 178.363 177.300 -0.201 0.000 1.181 106 P CA 1.695 64.705 63.100 -0.149 0.000 0.929 106 P CB 0.229 31.881 31.700 -0.079 0.000 0.789 107 K N 0.071 120.300 120.400 -0.285 0.000 2.059 107 K HA -0.192 4.128 4.320 -0.000 0.000 0.212 107 K C 2.126 178.428 176.600 -0.497 0.000 1.050 107 K CA 2.667 58.695 56.287 -0.432 0.000 0.927 107 K CB -1.144 30.954 32.500 -0.669 0.000 0.714 107 K HN 0.246 nan 8.250 nan 0.000 0.447 108 S N -2.411 113.004 115.700 -0.474 0.000 2.404 108 S HA 0.155 4.625 4.470 -0.000 0.000 0.223 108 S C 1.664 176.180 174.600 -0.139 0.000 1.040 108 S CA 0.780 58.826 58.200 -0.258 0.000 0.957 108 S CB -0.120 63.049 63.200 -0.051 0.000 0.826 108 S HN 0.645 nan 8.310 nan 0.000 0.491 109 G N 0.471 109.181 108.800 -0.150 0.000 2.176 109 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.232 109 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.232 109 G C -0.230 174.620 174.900 -0.082 0.000 0.986 109 G CA 0.165 45.211 45.100 -0.090 0.000 0.643 109 G HN 0.481 nan 8.290 nan 0.000 0.522 110 L N 0.774 121.948 121.223 -0.080 0.000 2.421 110 L HA 0.730 5.070 4.340 -0.000 0.000 0.263 110 L C 0.951 177.802 176.870 -0.032 0.000 1.122 110 L CA -0.665 54.153 54.840 -0.037 0.000 0.804 110 L CB 1.630 43.698 42.059 0.016 0.000 1.150 110 L HN 0.571 nan 8.230 nan 0.000 0.457 111 V N 0.349 120.264 119.914 0.001 0.000 2.667 111 V HA 0.550 4.670 4.120 -0.000 0.000 0.308 111 V C -0.180 176.004 176.094 0.151 0.000 1.048 111 V CA -1.256 61.069 62.300 0.042 0.000 0.928 111 V CB 1.650 33.436 31.823 -0.062 0.000 1.004 111 V HN 0.571 nan 8.190 nan 0.000 0.444 112 L N 4.090 125.421 121.223 0.179 0.000 2.559 112 L HA 0.427 4.767 4.340 -0.000 0.000 0.282 112 L C 0.397 177.461 176.870 0.322 0.000 1.232 112 L CA 1.448 56.333 54.840 0.076 0.000 0.885 112 L CB 0.347 42.154 42.059 -0.420 0.000 1.131 112 L HN 1.087 nan 8.230 nan 0.000 0.498 113 S N 2.491 118.374 115.700 0.305 0.000 2.607 113 S HA 0.860 5.330 4.470 -0.000 0.000 0.273 113 S C -0.945 173.834 174.600 0.298 0.000 1.148 113 S CA -0.258 58.132 58.200 0.316 0.000 0.833 113 S CB 1.860 65.144 63.200 0.140 0.000 1.130 113 S HN 0.829 nan 8.310 nan 0.000 0.470 114 A N 1.448 124.375 122.820 0.177 0.000 2.893 114 A HA 0.517 4.837 4.320 -0.000 0.000 0.333 114 A C 0.432 178.034 177.584 0.031 0.000 1.152 114 A CA -0.489 51.624 52.037 0.127 0.000 0.782 114 A CB 0.118 19.183 19.000 0.109 0.000 1.108 114 A HN 0.625 nan 8.150 nan 0.000 0.469 115 E N 0.400 120.623 120.200 0.039 0.000 2.478 115 E HA -0.033 4.317 4.350 -0.000 0.000 0.198 115 E C 0.662 177.259 176.600 -0.005 0.000 1.046 115 E CA 0.527 56.931 56.400 0.007 0.000 0.870 115 E CB 0.155 29.866 29.700 0.019 0.000 0.818 115 E HN 0.496 nan 8.360 nan 0.000 0.527 116 S N 0.729 116.436 115.700 0.011 0.000 2.475 116 S HA 0.168 4.638 4.470 -0.000 0.000 0.281 116 S C 1.196 175.787 174.600 -0.016 0.000 1.198 116 S CA -0.193 58.010 58.200 0.004 0.000 1.063 116 S CB 0.957 64.175 63.200 0.030 0.000 0.972 116 S HN 0.139 nan 8.310 nan 0.000 0.486 117 S N 3.298 118.976 115.700 -0.036 0.000 2.496 117 S HA 0.059 4.529 4.470 -0.000 0.000 0.224 117 S C 0.896 175.471 174.600 -0.042 0.000 0.996 117 S CA 0.232 58.398 58.200 -0.057 0.000 0.927 117 S CB -0.445 62.708 63.200 -0.079 0.000 0.774 117 S HN 0.821 nan 8.310 nan 0.000 0.524 118 S N 1.090 116.778 115.700 -0.020 0.000 2.632 118 S HA 0.577 5.047 4.470 -0.000 0.000 0.271 118 S C -0.170 174.432 174.600 0.003 0.000 1.260 118 S CA -0.932 57.260 58.200 -0.014 0.000 1.010 118 S CB 0.602 63.805 63.200 0.004 0.000 0.965 118 S HN 0.471 nan 8.310 nan 0.000 0.534 119 M N 1.623 121.209 119.600 -0.023 0.000 2.242 119 M HA 0.455 4.935 4.480 -0.000 0.000 0.344 119 M C 1.139 177.536 176.300 0.162 0.000 1.140 119 M CA 1.407 56.687 55.300 -0.032 0.000 1.160 119 M CB 0.143 32.567 32.600 -0.293 0.000 1.491 119 M HN 1.335 nan 8.290 nan 0.000 0.459 120 G N 2.560 111.568 108.800 0.345 0.000 2.141 120 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.242 120 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.242 120 G C 0.182 175.216 174.900 0.223 0.000 0.982 120 G CA 0.018 45.389 45.100 0.453 0.000 0.662 120 G HN 1.159 nan 8.290 nan 0.000 0.527 121 G N 0.373 109.274 108.800 0.169 0.000 2.364 121 G HA2 0.537 4.497 3.960 -0.000 0.000 0.267 121 G HA3 0.537 4.497 3.960 -0.000 0.000 0.267 121 G C 0.462 175.437 174.900 0.126 0.000 1.233 121 G CA 0.699 45.868 45.100 0.116 0.000 0.885 121 G HN 0.516 nan 8.290 nan 0.000 0.490 122 T N 2.226 116.844 114.554 0.106 0.000 2.932 122 T HA 0.165 4.515 4.350 -0.000 0.000 0.312 122 T C 0.753 175.535 174.700 0.137 0.000 1.071 122 T CA 0.252 62.428 62.100 0.127 0.000 1.128 122 T CB 0.568 69.509 68.868 0.121 0.000 0.984 122 T HN 0.230 nan 8.240 nan 0.000 0.549 123 L N 2.458 123.763 121.223 0.136 0.000 2.360 123 L HA 0.643 4.983 4.340 -0.000 0.000 0.271 123 L C 0.969 177.912 176.870 0.121 0.000 1.057 123 L CA -0.737 54.172 54.840 0.116 0.000 0.803 123 L CB 1.483 43.555 42.059 0.022 0.000 1.207 123 L HN 0.852 nan 8.230 nan 0.000 0.445 124 T N -1.523 113.103 114.554 0.121 0.000 2.696 124 T HA 0.668 5.018 4.350 -0.000 0.000 0.291 124 T C -0.631 174.147 174.700 0.130 0.000 1.095 124 T CA -0.770 61.410 62.100 0.133 0.000 1.026 124 T CB 1.631 70.582 68.868 0.139 0.000 1.390 124 T HN 0.367 nan 8.240 nan 0.000 0.513 125 V N -0.164 119.834 119.914 0.139 0.000 2.417 125 V HA 0.819 4.939 4.120 -0.000 0.000 0.291 125 V C -0.796 175.356 176.094 0.096 0.000 1.024 125 V CA -0.727 61.658 62.300 0.142 0.000 0.861 125 V CB 1.017 32.935 31.823 0.158 0.000 0.985 125 V HN 0.965 nan 8.190 nan 0.000 0.436 126 Q N 2.008 121.852 119.800 0.073 0.000 2.605 126 Q HA 0.470 4.810 4.340 -0.000 0.000 0.296 126 Q C -0.858 175.149 176.000 0.011 0.000 1.056 126 Q CA -1.000 54.827 55.803 0.041 0.000 0.778 126 Q CB 2.496 31.254 28.738 0.033 0.000 1.497 126 Q HN 0.898 nan 8.270 nan 0.000 0.443 127 K N 1.359 121.757 120.400 -0.002 0.000 2.436 127 K HA 0.020 4.340 4.320 -0.000 0.000 0.275 127 K C -0.116 176.447 176.600 -0.061 0.000 0.999 127 K CA -0.062 56.211 56.287 -0.022 0.000 0.980 127 K CB 0.409 32.901 32.500 -0.014 0.000 0.919 127 K HN 0.487 nan 8.250 nan 0.000 0.484 128 N N 2.742 121.384 118.700 -0.098 0.000 2.458 128 N HA 0.025 4.765 4.740 -0.000 0.000 0.270 128 N C -0.940 174.434 175.510 -0.227 0.000 1.102 128 N CA 0.138 53.067 53.050 -0.202 0.000 0.967 128 N CB 0.897 39.215 38.487 -0.282 0.000 1.078 128 N HN 0.536 nan 8.380 nan 0.000 0.471 129 D N 2.809 123.053 120.400 -0.260 0.000 2.562 129 D HA 0.031 4.671 4.640 -0.000 0.000 0.246 129 D C -0.541 175.669 176.300 -0.150 0.000 1.347 129 D CA -0.024 53.846 54.000 -0.217 0.000 0.800 129 D CB 0.032 40.654 40.800 -0.296 0.000 1.111 129 D HN 0.561 nan 8.370 nan 0.000 0.508 130 Y N 0.881 121.159 120.300 -0.038 0.000 3.037 130 Y HA -0.306 4.244 4.550 -0.000 0.000 0.204 130 Y C 0.445 176.272 175.900 -0.122 0.000 1.275 130 Y CA 0.419 58.500 58.100 -0.031 0.000 1.066 130 Y CB -2.156 36.324 38.460 0.033 0.000 1.305 130 Y HN -0.074 nan 8.280 nan 0.000 0.499 131 R N 0.200 120.669 120.500 -0.051 0.000 2.536 131 R HA 0.400 4.740 4.340 -0.000 0.000 0.279 131 R C 1.631 177.873 176.300 -0.096 0.000 1.001 131 R CA -0.489 55.560 56.100 -0.086 0.000 1.027 131 R CB 0.639 30.878 30.300 -0.101 0.000 1.096 131 R HN 0.447 nan 8.270 nan 0.000 0.502 132 M N 2.136 121.679 119.600 -0.096 0.000 2.192 132 M HA -0.225 4.255 4.480 -0.000 0.000 0.259 132 M C 1.399 177.570 176.300 -0.215 0.000 1.071 132 M CA 1.924 57.149 55.300 -0.125 0.000 1.082 132 M CB 0.002 32.541 32.600 -0.103 0.000 1.373 132 M HN 0.467 nan 8.290 nan 0.000 0.408 133 R N -0.437 119.939 120.500 -0.208 0.000 2.363 133 R HA 0.023 4.363 4.340 -0.000 0.000 0.236 133 R C 0.418 176.531 176.300 -0.312 0.000 0.966 133 R CA 0.230 56.170 56.100 -0.267 0.000 1.100 133 R CB -0.140 30.064 30.300 -0.161 0.000 1.125 133 R HN 0.542 nan 8.270 nan 0.000 0.514 134 Q N 0.389 120.007 119.800 -0.304 0.000 2.093 134 Q HA 0.219 4.559 4.340 -0.000 0.000 0.217 134 Q C -0.236 175.588 176.000 -0.293 0.000 0.785 134 Q CA -0.230 55.468 55.803 -0.177 0.000 1.038 134 Q CB 2.038 30.760 28.738 -0.026 0.000 1.190 134 Q HN 0.421 nan 8.270 nan 0.000 0.468 135 G N 0.444 108.900 108.800 -0.573 0.000 2.368 135 G HA2 0.501 4.461 3.960 -0.000 0.000 0.320 135 G HA3 0.501 4.461 3.960 -0.000 0.000 0.320 135 G C -1.426 173.117 174.900 -0.594 0.000 1.158 135 G CA -0.280 44.603 45.100 -0.360 0.000 0.912 135 G HN 0.042 nan 8.290 nan 0.000 0.456 136 W N 0.647 121.967 121.300 0.033 0.000 2.902 136 W HA 0.741 5.401 4.660 -0.000 0.000 0.346 136 W C 0.173 176.710 176.519 0.030 0.000 1.139 136 W CA -1.122 56.230 57.345 0.012 0.000 1.139 136 W CB 1.852 31.283 29.460 -0.048 0.000 1.439 136 W HN 0.483 nan 8.180 nan 0.000 0.558 137 R N 0.416 121.076 120.500 0.268 0.000 2.803 137 R HA 0.693 5.033 4.340 -0.000 0.000 0.276 137 R C -0.822 175.555 176.300 0.129 0.000 0.978 137 R CA -0.527 55.669 56.100 0.161 0.000 0.939 137 R CB 1.806 32.172 30.300 0.110 0.000 1.179 137 R HN 0.607 nan 8.270 nan 0.000 0.472 138 T N -0.329 114.278 114.554 0.089 0.000 2.771 138 T HA 0.768 5.118 4.350 -0.000 0.000 0.281 138 T C 0.056 174.789 174.700 0.055 0.000 0.982 138 T CA -0.350 61.792 62.100 0.069 0.000 0.978 138 T CB 1.616 70.520 68.868 0.061 0.000 0.930 138 T HN 0.854 nan 8.240 nan 0.000 0.447 139 G N 2.352 111.190 108.800 0.063 0.000 2.312 139 G HA2 0.060 4.020 3.960 -0.000 0.000 0.347 139 G HA3 0.060 4.020 3.960 -0.000 0.000 0.347 139 G C 0.064 174.997 174.900 0.055 0.000 1.564 139 G CA -0.885 44.243 45.100 0.047 0.000 0.981 139 G HN 0.479 nan 8.290 nan 0.000 0.678 140 N N -0.035 118.691 118.700 0.044 0.000 2.188 140 N HA -0.063 4.677 4.740 -0.000 0.000 0.184 140 N C 0.809 176.339 175.510 0.033 0.000 1.018 140 N CA 1.298 54.375 53.050 0.044 0.000 0.858 140 N CB 0.045 38.550 38.487 0.031 0.000 0.989 140 N HN 0.662 nan 8.380 nan 0.000 0.426 141 D N 1.096 121.507 120.400 0.018 0.000 2.455 141 D HA 0.014 4.654 4.640 -0.000 0.000 0.234 141 D C 0.525 176.830 176.300 0.007 0.000 1.224 141 D CA -0.004 54.000 54.000 0.007 0.000 0.999 141 D CB -0.031 40.765 40.800 -0.006 0.000 1.072 141 D HN 0.188 nan 8.370 nan 0.000 0.514 142 T N -0.343 114.220 114.554 0.014 0.000 3.188 142 T HA 0.073 4.423 4.350 -0.000 0.000 0.250 142 T C 0.882 175.563 174.700 -0.033 0.000 1.077 142 T CA -0.406 61.701 62.100 0.012 0.000 0.967 142 T CB -0.380 68.511 68.868 0.040 0.000 1.006 142 T HN 0.234 nan 8.240 nan 0.000 0.552 143 S N 2.514 118.189 115.700 -0.042 0.000 2.576 143 S HA 0.373 4.843 4.470 -0.000 0.000 0.276 143 S C -2.398 172.140 174.600 -0.102 0.000 1.339 143 S CA -1.232 56.916 58.200 -0.087 0.000 1.039 143 S CB 0.293 63.461 63.200 -0.054 0.000 0.902 143 S HN 0.270 nan 8.310 nan 0.000 0.516 144 P HA 0.142 nan 4.420 nan 0.000 0.271 144 P C -0.800 176.516 177.300 0.027 0.000 1.216 144 P CA -0.363 62.621 63.100 -0.193 0.000 0.771 144 P CB 0.143 31.485 31.700 -0.597 0.000 0.864 145 F N 4.606 124.522 119.950 -0.057 0.000 2.462 145 F HA 0.133 4.660 4.527 -0.000 0.000 0.360 145 F C -0.270 175.536 175.800 0.010 0.000 1.134 145 F CA -0.507 57.461 58.000 -0.054 0.000 1.148 145 F CB 0.064 39.008 39.000 -0.094 0.000 1.147 145 F HN 0.001 nan 8.300 nan 0.000 0.550 146 V N 6.358 126.032 119.914 -0.400 0.000 2.498 146 V HA 0.554 4.674 4.120 -0.000 0.000 0.279 146 V C 0.250 175.991 176.094 -0.587 0.000 1.048 146 V CA 0.122 62.219 62.300 -0.338 0.000 0.967 146 V CB 1.093 32.818 31.823 -0.163 0.000 0.988 146 V HN 0.927 nan 8.190 nan 0.000 0.473 147 T N 3.131 117.496 114.554 -0.314 0.000 2.663 147 T HA 0.323 4.673 4.350 -0.000 0.000 0.305 147 T C -0.972 173.768 174.700 0.068 0.000 1.660 147 T CA -0.397 61.594 62.100 -0.182 0.000 0.976 147 T CB 1.631 70.307 68.868 -0.320 0.000 1.705 147 T HN 0.534 nan 8.240 nan 0.000 0.494 148 S N 1.007 116.775 115.700 0.115 0.000 2.541 148 S HA 0.667 5.137 4.470 -0.000 0.000 0.283 148 S C -0.248 174.463 174.600 0.185 0.000 1.196 148 S CA -0.670 57.648 58.200 0.196 0.000 1.062 148 S CB 0.512 63.798 63.200 0.143 0.000 1.009 148 S HN 0.524 nan 8.310 nan 0.000 0.502 149 I N 2.667 123.341 120.570 0.173 0.000 2.503 149 I HA 0.347 4.517 4.170 -0.000 0.000 0.277 149 I C 0.216 176.476 176.117 0.237 0.000 1.078 149 I CA -0.501 60.882 61.300 0.137 0.000 1.184 149 I CB 0.558 38.487 38.000 -0.117 0.000 1.353 149 I HN 0.589 nan 8.210 nan 0.000 0.490 150 A N 4.198 127.185 122.820 0.278 0.000 2.331 150 A HA 0.748 5.068 4.320 -0.000 0.000 0.283 150 A C 0.686 178.472 177.584 0.337 0.000 1.142 150 A CA -0.059 52.146 52.037 0.280 0.000 0.812 150 A CB 0.751 19.855 19.000 0.174 0.000 1.074 150 A HN 0.717 nan 8.150 nan 0.000 0.497 151 G N 0.878 109.827 108.800 0.249 0.000 3.137 151 G HA2 0.526 4.486 3.960 -0.000 0.000 0.163 151 G HA3 0.526 4.486 3.960 -0.000 0.000 0.163 151 G C 0.073 174.914 174.900 -0.098 0.000 1.602 151 G CA -0.093 44.846 45.100 -0.269 0.000 1.067 151 G HN 0.902 nan 8.290 nan 0.000 0.568 152 F N -1.702 118.000 119.950 -0.414 0.000 2.411 152 F HA 0.730 5.257 4.527 -0.000 0.000 0.324 152 F C -0.044 175.643 175.800 -0.189 0.000 1.086 152 F CA -3.315 54.446 58.000 -0.398 0.000 1.028 152 F CB -0.827 37.862 39.000 -0.520 0.000 1.284 152 F HN 0.430 nan 8.300 nan 0.000 0.501 153 F N 1.481 121.319 119.950 -0.186 0.000 2.384 153 F HA -0.228 4.299 4.527 -0.000 0.000 0.199 153 F C 1.081 176.792 175.800 -0.147 0.000 1.027 153 F CA 0.928 58.774 58.000 -0.257 0.000 0.870 153 F CB -1.141 37.565 39.000 -0.490 0.000 0.895 153 F HN 0.767 nan 8.300 nan 0.000 0.818 154 K N -0.083 120.353 120.400 0.059 0.000 3.264 154 K HA -0.221 4.099 4.320 -0.000 0.000 0.267 154 K C -1.131 175.525 176.600 0.093 0.000 0.886 154 K CA 0.926 57.253 56.287 0.067 0.000 0.665 154 K CB -1.324 31.211 32.500 0.059 0.000 1.447 154 K HN 0.649 nan 8.250 nan 0.000 0.464 155 L N 0.775 122.073 121.223 0.125 0.000 2.346 155 L HA 0.524 4.864 4.340 -0.000 0.000 0.276 155 L C -0.206 176.800 176.870 0.227 0.000 1.006 155 L CA -1.163 53.788 54.840 0.186 0.000 0.817 155 L CB 1.913 44.120 42.059 0.245 0.000 1.272 155 L HN 0.339 nan 8.230 nan 0.000 0.421 156 c N 2.287 121.032 118.600 0.241 0.000 2.779 156 c HA 0.534 5.104 4.570 -0.000 0.000 0.314 156 c C 0.272 174.535 174.090 0.287 0.000 1.231 156 c CA -0.853 55.631 56.329 0.257 0.000 1.652 156 c CB 2.113 44.751 42.510 0.213 0.000 2.198 156 c HN 0.731 nan 8.230 nan 0.000 0.483 157 M N 2.441 122.192 119.600 0.252 0.000 2.184 157 M HA 0.243 4.723 4.480 -0.000 0.000 0.351 157 M C -0.035 176.537 176.300 0.453 0.000 1.395 157 M CA 0.810 56.230 55.300 0.199 0.000 1.117 157 M CB 0.249 32.678 32.600 -0.285 0.000 1.708 157 M HN 0.653 nan 8.290 nan 0.000 0.468 158 E N 2.243 122.627 120.200 0.306 0.000 2.222 158 E HA 0.638 4.988 4.350 -0.000 0.000 0.267 158 E C -1.282 175.238 176.600 -0.132 0.000 0.884 158 E CA -0.706 55.755 56.400 0.100 0.000 0.764 158 E CB 1.860 31.534 29.700 -0.043 0.000 1.169 158 E HN 0.761 nan 8.360 nan 0.000 0.413 159 A N 3.973 126.613 122.820 -0.300 0.000 2.354 159 A HA 0.320 4.640 4.320 -0.000 0.000 0.269 159 A C -0.788 176.357 177.584 -0.732 0.000 1.109 159 A CA -0.220 51.586 52.037 -0.386 0.000 0.800 159 A CB 0.377 19.110 19.000 -0.446 0.000 1.045 159 A HN 0.688 nan 8.150 nan 0.000 0.489 160 H N 1.889 120.756 119.070 -0.338 0.000 2.607 160 H HA 0.372 4.928 4.556 -0.000 0.000 0.248 160 H C 1.144 176.352 175.328 -0.201 0.000 1.355 160 H CA 0.399 56.227 56.048 -0.367 0.000 1.524 160 H CB 0.625 29.915 29.762 -0.788 0.000 1.563 160 H HN 1.319 nan 8.280 nan 0.000 0.509 161 G N 3.038 111.796 108.800 -0.070 0.000 2.620 161 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.315 161 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.315 161 G C 0.581 175.466 174.900 -0.026 0.000 1.179 161 G CA 0.521 45.602 45.100 -0.033 0.000 0.971 161 G HN 0.601 nan 8.290 nan 0.000 0.544 162 N N 1.324 120.030 118.700 0.011 0.000 2.380 162 N HA 0.445 5.185 4.740 -0.000 0.000 0.255 162 N C -0.674 174.868 175.510 0.053 0.000 1.158 162 N CA 0.219 53.287 53.050 0.030 0.000 0.878 162 N CB 0.537 39.048 38.487 0.040 0.000 1.138 162 N HN 0.364 nan 8.380 nan 0.000 0.509 163 S N 0.704 116.426 115.700 0.038 0.000 2.599 163 S HA 0.547 5.017 4.470 -0.000 0.000 0.287 163 S C -1.011 173.593 174.600 0.007 0.000 1.105 163 S CA -0.678 57.560 58.200 0.063 0.000 0.899 163 S CB 2.647 65.913 63.200 0.110 0.000 1.100 163 S HN 0.069 nan 8.310 nan 0.000 0.482 164 M N 2.749 122.394 119.600 0.075 0.000 2.324 164 M HA 0.568 5.048 4.480 -0.000 0.000 0.288 164 M C -2.512 173.925 176.300 0.228 0.000 1.097 164 M CA -0.384 54.962 55.300 0.077 0.000 0.928 164 M CB 1.624 34.287 32.600 0.105 0.000 1.648 164 M HN 1.017 nan 8.290 nan 0.000 0.460 165 W N 4.178 125.642 121.300 0.272 0.000 2.961 165 W HA 0.696 5.356 4.660 -0.000 0.000 0.368 165 W C -2.177 174.489 176.519 0.246 0.000 1.213 165 W CA -1.140 56.325 57.345 0.199 0.000 1.173 165 W CB 0.118 29.651 29.460 0.122 0.000 1.487 165 W HN 0.568 nan 8.180 nan 0.000 0.585 166 L N 2.443 124.046 121.223 0.633 0.000 2.417 166 L HA 0.399 4.739 4.340 -0.000 0.000 0.268 166 L C -0.222 176.960 176.870 0.520 0.000 1.158 166 L CA 0.221 55.358 54.840 0.494 0.000 0.819 166 L CB 0.266 42.572 42.059 0.412 0.000 1.112 166 L HN 0.333 nan 8.230 nan 0.000 0.458 167 D N 0.637 121.263 120.400 0.377 0.000 2.837 167 D HA 0.181 4.821 4.640 -0.000 0.000 0.220 167 D C -0.883 175.545 176.300 0.213 0.000 1.236 167 D CA -0.396 53.790 54.000 0.311 0.000 0.838 167 D CB 2.983 43.980 40.800 0.328 0.000 1.647 167 D HN 0.049 nan 8.370 nan 0.000 0.486 168 V N 1.766 121.776 119.914 0.161 0.000 2.625 168 V HA -0.130 3.990 4.120 -0.000 0.000 0.305 168 V C 0.823 176.986 176.094 0.116 0.000 1.055 168 V CA -0.059 62.311 62.300 0.117 0.000 1.209 168 V CB -0.268 31.605 31.823 0.083 0.000 0.877 168 V HN 0.642 nan 8.190 nan 0.000 0.489 169 c N 5.160 123.825 118.600 0.109 0.000 2.590 169 c HA 0.243 4.813 4.570 -0.000 0.000 0.411 169 c C 0.555 174.689 174.090 0.074 0.000 1.420 169 c CA 0.008 56.398 56.329 0.101 0.000 1.643 169 c CB -0.929 41.638 42.510 0.094 0.000 2.528 169 c HN 0.999 nan 8.230 nan 0.000 0.606 170 D N 1.765 122.206 120.400 0.068 0.000 2.478 170 D HA 0.225 4.865 4.640 -0.000 0.000 0.240 170 D C 0.322 176.644 176.300 0.037 0.000 1.364 170 D CA -0.614 53.414 54.000 0.047 0.000 0.987 170 D CB 0.533 41.360 40.800 0.046 0.000 1.328 170 D HN 0.308 nan 8.370 nan 0.000 0.584 171 I N 3.181 123.768 120.570 0.028 0.000 2.315 171 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 171 I C 2.069 178.191 176.117 0.008 0.000 1.125 171 I CA 2.515 63.827 61.300 0.019 0.000 1.392 171 I CB -0.310 37.698 38.000 0.013 0.000 1.065 171 I HN 0.657 nan 8.210 nan 0.000 0.424 172 T N -2.136 112.422 114.554 0.007 0.000 2.929 172 T HA -0.136 4.214 4.350 -0.000 0.000 0.271 172 T C 1.088 175.781 174.700 -0.011 0.000 1.085 172 T CA 0.530 62.629 62.100 -0.001 0.000 1.125 172 T CB -0.616 68.254 68.868 0.002 0.000 0.874 172 T HN 0.303 nan 8.240 nan 0.000 0.494 173 K N 1.617 122.012 120.400 -0.008 0.000 2.297 173 K HA 0.212 4.532 4.320 -0.000 0.000 0.286 173 K C 1.009 177.577 176.600 -0.054 0.000 1.053 173 K CA -0.147 56.124 56.287 -0.026 0.000 0.940 173 K CB 1.284 33.776 32.500 -0.013 0.000 1.019 173 K HN 0.334 nan 8.250 nan 0.000 0.475 174 E N 2.370 122.519 120.200 -0.085 0.000 2.371 174 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 174 E C 0.307 176.783 176.600 -0.208 0.000 1.012 174 E CA 0.763 57.088 56.400 -0.125 0.000 0.860 174 E CB 0.421 30.050 29.700 -0.117 0.000 0.811 174 E HN 0.491 nan 8.360 nan 0.000 0.502 175 E N 0.355 120.429 120.200 -0.210 0.000 2.418 175 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 175 E C 1.276 177.693 176.600 -0.304 0.000 1.026 175 E CA 0.624 56.837 56.400 -0.313 0.000 0.862 175 E CB 0.106 29.625 29.700 -0.302 0.000 0.799 175 E HN 0.308 nan 8.360 nan 0.000 0.518 176 Q N -0.188 119.528 119.800 -0.140 0.000 2.319 176 Q HA 0.101 4.441 4.340 -0.000 0.000 0.202 176 Q C 0.042 176.086 176.000 0.074 0.000 0.896 176 Q CA 0.051 55.901 55.803 0.078 0.000 0.942 176 Q CB 0.601 29.414 28.738 0.124 0.000 1.083 176 Q HN 0.217 nan 8.270 nan 0.000 0.510 177 Q N 0.026 119.715 119.800 -0.186 0.000 2.279 177 Q HA 0.113 4.453 4.340 -0.000 0.000 0.256 177 Q C -1.149 174.628 176.000 -0.372 0.000 0.937 177 Q CA 0.373 56.091 55.803 -0.142 0.000 0.933 177 Q CB 0.667 29.319 28.738 -0.144 0.000 1.189 177 Q HN 0.103 nan 8.270 nan 0.000 0.417 178 W N 0.521 121.793 121.300 -0.048 0.000 2.781 178 W HA 0.624 5.284 4.660 -0.000 0.000 0.345 178 W C -0.494 176.010 176.519 -0.024 0.000 1.085 178 W CA -0.751 56.578 57.345 -0.027 0.000 1.198 178 W CB 1.526 30.984 29.460 -0.004 0.000 1.423 178 W HN 0.550 nan 8.180 nan 0.000 0.532 179 A N 1.823 124.799 122.820 0.259 0.000 2.323 179 A HA 0.644 4.964 4.320 -0.000 0.000 0.305 179 A C -1.321 176.494 177.584 0.385 0.000 1.275 179 A CA -0.661 51.522 52.037 0.244 0.000 0.804 179 A CB 0.463 19.628 19.000 0.275 0.000 1.152 179 A HN 0.424 nan 8.150 nan 0.000 0.487 180 V N 4.585 124.696 119.914 0.329 0.000 2.322 180 V HA 0.127 4.247 4.120 -0.000 0.000 0.258 180 V C -0.375 175.947 176.094 0.380 0.000 1.074 180 V CA -0.406 62.121 62.300 0.379 0.000 0.909 180 V CB -1.025 31.005 31.823 0.345 0.000 1.090 180 V HN 0.703 nan 8.190 nan 0.000 0.486 181 Y N 7.411 127.797 120.300 0.143 0.000 2.550 181 Y HA 0.113 4.663 4.550 -0.000 0.000 0.343 181 Y C -0.560 175.396 175.900 0.093 0.000 1.245 181 Y CA -1.684 56.474 58.100 0.097 0.000 1.462 181 Y CB 0.205 38.700 38.460 0.059 0.000 1.340 181 Y HN 0.427 nan 8.280 nan 0.000 0.604 182 P HA -0.160 nan 4.420 nan 0.000 0.229 182 P C 0.143 177.496 177.300 0.087 0.000 1.150 182 P CA 1.609 64.774 63.100 0.108 0.000 0.765 182 P CB 0.136 31.881 31.700 0.074 0.000 0.783 183 D N -1.844 118.607 120.400 0.084 0.000 2.350 183 D HA 0.145 4.785 4.640 -0.000 0.000 0.213 183 D C 1.487 177.807 176.300 0.033 0.000 1.031 183 D CA 0.599 54.575 54.000 -0.040 0.000 0.861 183 D CB -0.693 40.045 40.800 -0.103 0.000 0.926 183 D HN 0.224 nan 8.370 nan 0.000 0.520 184 G N -0.066 108.821 108.800 0.146 0.000 2.179 184 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 184 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 184 G C 0.297 175.365 174.900 0.281 0.000 0.990 184 G CA 0.155 45.380 45.100 0.208 0.000 0.646 184 G HN 0.781 nan 8.290 nan 0.000 0.517 185 S N -0.150 115.693 115.700 0.240 0.000 2.586 185 S HA 0.762 5.232 4.470 -0.000 0.000 0.274 185 S C 0.069 174.825 174.600 0.260 0.000 1.281 185 S CA -0.719 57.627 58.200 0.242 0.000 1.035 185 S CB 1.907 65.154 63.200 0.078 0.000 0.962 185 S HN 0.571 nan 8.310 nan 0.000 0.512 186 I N 2.712 123.421 120.570 0.231 0.000 2.359 186 I HA 0.395 4.565 4.170 -0.000 0.000 0.284 186 I C 0.261 176.550 176.117 0.287 0.000 1.018 186 I CA -0.524 60.923 61.300 0.244 0.000 1.173 186 I CB 0.762 38.786 38.000 0.041 0.000 1.326 186 I HN 0.546 nan 8.210 nan 0.000 0.462 187 R N 6.037 126.696 120.500 0.265 0.000 2.664 187 R HA 0.563 4.903 4.340 -0.000 0.000 0.286 187 R C -2.754 173.574 176.300 0.045 0.000 0.967 187 R CA -2.077 54.095 56.100 0.120 0.000 0.933 187 R CB 1.161 31.377 30.300 -0.140 0.000 1.146 187 R HN 0.176 nan 8.270 nan 0.000 0.468 188 P HA -0.004 nan 4.420 nan 0.000 0.276 188 P C 0.724 177.845 177.300 -0.298 0.000 1.235 188 P CA -0.144 62.635 63.100 -0.534 0.000 0.772 188 P CB 0.815 32.206 31.700 -0.514 0.000 0.871 189 V N 3.172 122.896 119.914 -0.316 0.000 2.828 189 V HA -0.247 3.873 4.120 -0.000 0.000 0.260 189 V C 1.839 177.843 176.094 -0.149 0.000 1.101 189 V CA 1.814 64.012 62.300 -0.169 0.000 1.123 189 V CB -1.218 30.505 31.823 -0.167 0.000 0.704 189 V HN 0.623 nan 8.190 nan 0.000 0.493 190 Q N 0.061 119.741 119.800 -0.200 0.000 2.354 190 Q HA 0.072 4.412 4.340 -0.000 0.000 0.203 190 Q C 0.676 176.602 176.000 -0.125 0.000 0.933 190 Q CA 0.583 56.294 55.803 -0.154 0.000 0.901 190 Q CB 0.113 28.744 28.738 -0.177 0.000 1.007 190 Q HN 0.623 nan 8.270 nan 0.000 0.495 191 N N 0.169 118.786 118.700 -0.138 0.000 2.701 191 N HA 0.010 4.750 4.740 -0.000 0.000 0.258 191 N C 0.076 175.522 175.510 -0.106 0.000 1.262 191 N CA -0.004 52.982 53.050 -0.106 0.000 0.780 191 N CB 1.055 39.480 38.487 -0.103 0.000 1.380 191 N HN 0.020 nan 8.380 nan 0.000 0.548 192 T N -0.717 113.787 114.554 -0.084 0.000 3.098 192 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 192 T C 1.163 175.766 174.700 -0.161 0.000 1.145 192 T CA 0.746 62.776 62.100 -0.116 0.000 1.092 192 T CB -0.124 68.731 68.868 -0.022 0.000 0.908 192 T HN 0.290 nan 8.240 nan 0.000 0.526 193 N N 1.557 120.190 118.700 -0.111 0.000 2.409 193 N HA 0.047 4.787 4.740 -0.000 0.000 0.179 193 N C 0.442 175.892 175.510 -0.099 0.000 1.032 193 N CA 0.356 53.343 53.050 -0.105 0.000 0.898 193 N CB -0.293 38.148 38.487 -0.076 0.000 0.971 193 N HN 0.435 nan 8.380 nan 0.000 0.441 194 N N 0.162 118.811 118.700 -0.085 0.000 2.513 194 N HA 0.152 4.892 4.740 -0.000 0.000 0.274 194 N C -0.871 174.619 175.510 -0.034 0.000 1.189 194 N CA 0.060 53.082 53.050 -0.048 0.000 0.975 194 N CB 1.293 39.759 38.487 -0.036 0.000 1.157 194 N HN -0.044 nan 8.380 nan 0.000 0.465 195 c N 2.237 120.850 118.600 0.021 0.000 2.599 195 c HA 0.301 4.871 4.570 -0.000 0.000 0.354 195 c C -0.019 174.152 174.090 0.136 0.000 1.092 195 c CA -0.871 55.498 56.329 0.066 0.000 1.280 195 c CB 0.188 42.717 42.510 0.032 0.000 1.829 195 c HN 0.603 nan 8.230 nan 0.000 0.454 196 L N 3.844 125.150 121.223 0.139 0.000 2.745 196 L HA 0.191 4.531 4.340 -0.000 0.000 0.273 196 L C 0.781 177.799 176.870 0.247 0.000 1.156 196 L CA 1.073 55.960 54.840 0.079 0.000 0.982 196 L CB -0.158 41.795 42.059 -0.178 0.000 1.295 196 L HN 0.738 nan 8.230 nan 0.000 0.483 197 T N 2.851 117.557 114.554 0.253 0.000 2.900 197 T HA 0.453 4.803 4.350 -0.000 0.000 0.295 197 T C -0.114 174.741 174.700 0.257 0.000 1.044 197 T CA -0.650 61.663 62.100 0.356 0.000 0.995 197 T CB 0.899 69.966 68.868 0.331 0.000 1.072 197 T HN 0.555 nan 8.240 nan 0.000 0.473 198 C N 3.571 123.025 119.300 0.256 0.000 2.652 198 C HA 0.331 4.791 4.460 -0.000 0.000 0.412 198 C C 2.047 177.028 174.990 -0.015 0.000 1.294 198 C CA -0.529 58.564 59.018 0.124 0.000 2.127 198 C CB -0.331 27.465 27.740 0.094 0.000 2.691 198 C HN 1.024 nan 8.230 nan 0.000 0.615 199 E N 0.312 120.501 120.200 -0.019 0.000 2.107 199 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 199 E C 0.275 176.779 176.600 -0.160 0.000 0.982 199 E CA 0.987 57.349 56.400 -0.063 0.000 0.809 199 E CB 0.237 29.930 29.700 -0.013 0.000 0.756 199 E HN 0.740 nan 8.360 nan 0.000 0.459 200 E N -0.360 119.743 120.200 -0.162 0.000 2.356 200 E HA 0.196 4.546 4.350 -0.000 0.000 0.275 200 E C -0.947 175.524 176.600 -0.215 0.000 0.904 200 E CA -0.547 55.728 56.400 -0.209 0.000 0.757 200 E CB 1.349 30.999 29.700 -0.083 0.000 1.232 200 E HN 0.156 nan 8.360 nan 0.000 0.442 201 H N 2.499 121.546 119.070 -0.038 0.000 3.319 201 H HA 0.081 4.637 4.556 -0.000 0.000 0.213 201 H C -0.258 175.033 175.328 -0.062 0.000 1.782 201 H CA 0.346 56.369 56.048 -0.041 0.000 1.339 201 H CB -0.674 29.074 29.762 -0.023 0.000 1.651 201 H HN 0.338 nan 8.280 nan 0.000 0.622 202 K N -0.346 120.066 120.400 0.020 0.000 2.480 202 K HA 0.297 4.617 4.320 -0.000 0.000 0.258 202 K C -0.466 176.128 176.600 -0.011 0.000 0.990 202 K CA -1.078 55.204 56.287 -0.008 0.000 0.857 202 K CB 2.018 34.517 32.500 -0.002 0.000 1.384 202 K HN 0.043 nan 8.250 nan 0.000 0.446 203 Q N 0.616 120.370 119.800 -0.076 0.000 2.286 203 Q HA 0.250 4.590 4.340 -0.000 0.000 0.265 203 Q C 0.231 176.269 176.000 0.063 0.000 1.080 203 Q CA 1.366 57.078 55.803 -0.153 0.000 0.906 203 Q CB -0.133 28.322 28.738 -0.471 0.000 1.227 203 Q HN 0.993 nan 8.270 nan 0.000 0.409 204 G N 2.457 111.451 108.800 0.323 0.000 2.229 204 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.189 204 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.189 204 G C 0.071 175.116 174.900 0.241 0.000 1.000 204 G CA -0.265 45.125 45.100 0.484 0.000 0.663 204 G HN 0.939 nan 8.290 nan 0.000 0.493 205 A N 1.301 124.219 122.820 0.163 0.000 2.520 205 A HA 0.588 4.908 4.320 -0.000 0.000 0.245 205 A C 1.103 178.755 177.584 0.113 0.000 1.072 205 A CA 1.421 53.519 52.037 0.102 0.000 0.761 205 A CB 0.025 19.058 19.000 0.054 0.000 1.004 205 A HN 1.860 nan 8.150 nan 0.000 0.499 206 T N 0.571 115.178 114.554 0.089 0.000 2.868 206 T HA 0.530 4.880 4.350 -0.000 0.000 0.292 206 T C -0.081 174.668 174.700 0.083 0.000 1.028 206 T CA -0.344 61.808 62.100 0.087 0.000 1.059 206 T CB 0.202 69.119 68.868 0.082 0.000 0.991 206 T HN 0.362 nan 8.240 nan 0.000 0.531 207 I N 3.412 124.020 120.570 0.064 0.000 2.297 207 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 207 I C 0.651 176.800 176.117 0.053 0.000 1.033 207 I CA -0.686 60.639 61.300 0.041 0.000 1.253 207 I CB 1.047 38.995 38.000 -0.088 0.000 1.396 207 I HN 0.695 nan 8.210 nan 0.000 0.476 208 V N 3.845 123.807 119.914 0.080 0.000 3.770 208 V HA 0.618 4.738 4.120 -0.000 0.000 0.288 208 V C -0.111 176.041 176.094 0.096 0.000 1.291 208 V CA -0.973 61.380 62.300 0.088 0.000 0.948 208 V CB 1.626 33.503 31.823 0.090 0.000 1.269 208 V HN 0.492 nan 8.190 nan 0.000 0.469 209 M N 1.301 120.957 119.600 0.094 0.000 2.395 209 M HA 0.685 5.165 4.480 -0.000 0.000 0.307 209 M C -1.094 175.261 176.300 0.092 0.000 1.091 209 M CA -0.079 55.275 55.300 0.090 0.000 0.919 209 M CB 1.685 34.322 32.600 0.062 0.000 1.662 209 M HN 0.731 nan 8.290 nan 0.000 0.440 210 M N 0.486 120.143 119.600 0.095 0.000 2.569 210 M HA 0.446 4.926 4.480 -0.000 0.000 0.279 210 M C 0.295 176.605 176.300 0.017 0.000 1.253 210 M CA -0.799 54.557 55.300 0.093 0.000 0.867 210 M CB 2.470 35.196 32.600 0.210 0.000 1.727 210 M HN 0.844 nan 8.290 nan 0.000 0.467 211 G N 0.392 109.177 108.800 -0.025 0.000 2.255 211 G HA2 0.151 4.110 3.960 -0.000 0.000 0.267 211 G HA3 0.151 4.110 3.960 -0.000 0.000 0.267 211 G C 0.722 175.523 174.900 -0.165 0.000 1.177 211 G CA -0.437 44.609 45.100 -0.091 0.000 1.027 211 G HN 1.006 nan 8.290 nan 0.000 0.437 212 c N 2.035 120.544 118.600 -0.152 0.000 2.401 212 c HA -0.172 4.398 4.570 -0.000 0.000 0.286 212 c C 3.140 177.081 174.090 -0.248 0.000 1.332 212 c CA 1.031 57.247 56.329 -0.187 0.000 1.795 212 c CB -1.201 41.196 42.510 -0.189 0.000 1.922 212 c HN 0.929 nan 8.230 nan 0.000 0.520 213 S N 1.861 117.423 115.700 -0.229 0.000 2.441 213 S HA -0.259 4.211 4.470 -0.000 0.000 0.242 213 S C 1.195 175.590 174.600 -0.341 0.000 1.018 213 S CA 2.057 60.119 58.200 -0.230 0.000 0.988 213 S CB -0.978 62.117 63.200 -0.175 0.000 0.778 213 S HN 0.824 nan 8.310 nan 0.000 0.498 214 N N 2.071 120.443 118.700 -0.548 0.000 2.171 214 N HA 0.245 4.985 4.740 -0.000 0.000 0.184 214 N C 0.833 175.844 175.510 -0.831 0.000 1.021 214 N CA 0.583 53.046 53.050 -0.977 0.000 0.854 214 N CB -0.432 36.816 38.487 -2.064 0.000 0.994 214 N HN 0.589 nan 8.380 nan 0.000 0.426 215 A N 0.108 122.591 122.820 -0.561 0.000 2.667 215 A HA -0.161 4.159 4.320 -0.000 0.000 0.298 215 A C -0.379 177.071 177.584 -0.222 0.000 1.483 215 A CA 0.419 52.268 52.037 -0.312 0.000 0.738 215 A CB -2.174 16.681 19.000 -0.241 0.000 1.067 215 A HN 0.391 nan 8.150 nan 0.000 0.451 216 W N -1.356 119.909 121.300 -0.057 0.000 2.213 216 W HA 0.571 5.231 4.660 -0.000 0.000 0.356 216 W C 1.308 177.765 176.519 -0.103 0.000 1.273 216 W CA -0.567 56.739 57.345 -0.065 0.000 1.391 216 W CB 0.718 30.177 29.460 -0.003 0.000 1.187 216 W HN 0.748 nan 8.180 nan 0.000 0.649 217 A N 0.490 123.381 122.820 0.118 0.000 2.168 217 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 217 A C 1.719 179.264 177.584 -0.064 0.000 1.152 217 A CA 1.582 53.587 52.037 -0.053 0.000 0.716 217 A CB -0.747 18.082 19.000 -0.285 0.000 0.794 217 A HN 0.448 nan 8.150 nan 0.000 0.465 218 S N -1.346 114.412 115.700 0.097 0.000 2.634 218 S HA 0.121 4.591 4.470 -0.000 0.000 0.221 218 S C 1.039 175.650 174.600 0.019 0.000 0.952 218 S CA 0.265 58.449 58.200 -0.027 0.000 0.930 218 S CB 0.011 63.243 63.200 0.053 0.000 0.780 218 S HN 0.673 nan 8.310 nan 0.000 0.498 219 Q N 0.205 120.014 119.800 0.015 0.000 2.185 219 Q HA 0.293 4.633 4.340 -0.000 0.000 0.234 219 Q C 0.400 176.440 176.000 0.067 0.000 0.819 219 Q CA -0.221 55.693 55.803 0.184 0.000 0.961 219 Q CB 0.836 29.669 28.738 0.160 0.000 1.140 219 Q HN 0.470 nan 8.270 nan 0.000 0.492 220 R N 0.258 120.601 120.500 -0.262 0.000 2.368 220 R HA 0.368 4.708 4.340 -0.000 0.000 0.302 220 R C -1.782 174.204 176.300 -0.522 0.000 1.002 220 R CA -0.128 55.856 56.100 -0.193 0.000 0.929 220 R CB 0.720 30.939 30.300 -0.136 0.000 1.073 220 R HN -0.095 nan 8.270 nan 0.000 0.464 221 W N 3.137 124.442 121.300 0.007 0.000 3.256 221 W HA 0.430 5.090 4.660 -0.000 0.000 0.324 221 W C -1.242 175.285 176.519 0.012 0.000 1.196 221 W CA -0.743 56.568 57.345 -0.056 0.000 1.206 221 W CB 1.771 31.134 29.460 -0.160 0.000 1.385 221 W HN 0.254 nan 8.180 nan 0.000 0.522 222 V N 3.065 123.116 119.914 0.228 0.000 2.604 222 V HA 0.619 4.739 4.120 -0.000 0.000 0.305 222 V C -1.500 174.716 176.094 0.202 0.000 1.043 222 V CA -1.019 61.445 62.300 0.273 0.000 0.888 222 V CB 1.248 33.228 31.823 0.262 0.000 0.995 222 V HN 0.378 nan 8.190 nan 0.000 0.429 223 F N 6.016 126.073 119.950 0.179 0.000 2.351 223 F HA 0.507 5.034 4.527 -0.000 0.000 0.362 223 F C 0.878 176.755 175.800 0.129 0.000 1.131 223 F CA -0.428 57.665 58.000 0.155 0.000 1.187 223 F CB 0.500 39.582 39.000 0.137 0.000 1.434 223 F HN 0.376 nan 8.300 nan 0.000 0.553 224 K N 0.780 121.319 120.400 0.233 0.000 2.219 224 K HA 0.136 4.456 4.320 -0.000 0.000 0.258 224 K C 1.218 177.888 176.600 0.116 0.000 1.008 224 K CA -0.184 56.176 56.287 0.122 0.000 0.928 224 K CB 0.809 33.297 32.500 -0.019 0.000 0.983 224 K HN 0.435 nan 8.250 nan 0.000 0.484 225 S N 1.569 117.307 115.700 0.064 0.000 2.493 225 S HA -0.141 4.329 4.470 -0.000 0.000 0.243 225 S C 1.105 175.737 174.600 0.052 0.000 0.991 225 S CA 1.509 59.745 58.200 0.059 0.000 0.957 225 S CB -0.340 62.876 63.200 0.027 0.000 0.756 225 S HN 0.721 nan 8.310 nan 0.000 0.521 226 D N 1.011 121.428 120.400 0.028 0.000 2.363 226 D HA 0.089 4.729 4.640 -0.000 0.000 0.226 226 D C 1.130 177.501 176.300 0.118 0.000 1.020 226 D CA 0.718 54.736 54.000 0.029 0.000 0.892 226 D CB -0.714 40.034 40.800 -0.087 0.000 0.900 226 D HN 0.388 nan 8.370 nan 0.000 0.531 227 G N 0.596 109.488 108.800 0.154 0.000 2.248 227 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.252 227 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.252 227 G C 0.181 175.253 174.900 0.287 0.000 1.085 227 G CA 0.452 45.679 45.100 0.211 0.000 0.845 227 G HN 0.837 nan 8.290 nan 0.000 0.494 228 T N -2.487 112.239 114.554 0.287 0.000 2.883 228 T HA 0.726 5.076 4.350 -0.000 0.000 0.296 228 T C -0.090 174.700 174.700 0.151 0.000 1.117 228 T CA -1.149 61.151 62.100 0.334 0.000 1.006 228 T CB 2.044 71.109 68.868 0.329 0.000 1.191 228 T HN 0.493 nan 8.240 nan 0.000 0.508 229 I N 2.703 123.264 120.570 -0.016 0.000 2.257 229 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 229 I C -0.422 175.742 176.117 0.079 0.000 1.137 229 I CA -0.762 60.333 61.300 -0.341 0.000 1.255 229 I CB -1.246 36.294 38.000 -0.767 0.000 1.485 229 I HN 0.679 nan 8.210 nan 0.000 0.534 230 Y N 5.519 125.831 120.300 0.020 0.000 2.346 230 Y HA 0.223 4.773 4.550 -0.000 0.000 0.330 230 Y C 0.539 176.499 175.900 0.100 0.000 1.178 230 Y CA 0.053 58.204 58.100 0.084 0.000 1.331 230 Y CB 0.601 39.078 38.460 0.029 0.000 1.253 230 Y HN 0.493 nan 8.280 nan 0.000 0.529 231 N N 6.882 125.240 118.700 -0.571 0.000 2.442 231 N HA 0.127 4.867 4.740 -0.000 0.000 0.274 231 N C 0.161 175.071 175.510 -1.000 0.000 1.002 231 N CA -0.432 52.197 53.050 -0.703 0.000 0.910 231 N CB 0.943 38.972 38.487 -0.763 0.000 1.244 231 N HN 0.644 nan 8.380 nan 0.000 0.492 232 L N 3.360 124.128 121.223 -0.758 0.000 1.933 232 L HA -0.207 4.133 4.340 -0.000 0.000 0.220 232 L C 2.017 178.590 176.870 -0.495 0.000 1.078 232 L CA 1.838 56.243 54.840 -0.725 0.000 0.773 232 L CB -2.031 39.521 42.059 -0.845 0.000 0.890 232 L HN 0.660 nan 8.230 nan 0.000 0.434 233 Y N 1.111 121.195 120.300 -0.360 0.000 2.228 233 Y HA -0.283 4.267 4.550 -0.000 0.000 0.285 233 Y C 2.157 177.952 175.900 -0.175 0.000 1.178 233 Y CA 1.925 59.951 58.100 -0.124 0.000 1.202 233 Y CB -0.227 38.191 38.460 -0.071 0.000 0.974 233 Y HN 0.349 nan 8.280 nan 0.000 0.527 234 D N -1.193 119.045 120.400 -0.271 0.000 2.367 234 D HA -0.008 4.632 4.640 -0.000 0.000 0.207 234 D C 0.747 176.900 176.300 -0.246 0.000 1.034 234 D CA 1.106 54.941 54.000 -0.274 0.000 0.861 234 D CB -0.247 40.458 40.800 -0.159 0.000 0.943 234 D HN 0.378 nan 8.370 nan 0.000 0.515 235 D N -0.475 119.730 120.400 -0.326 0.000 2.882 235 D HA -0.212 4.428 4.640 -0.000 0.000 0.229 235 D C -0.568 175.735 176.300 0.006 0.000 1.167 235 D CA 0.773 54.684 54.000 -0.149 0.000 0.759 235 D CB -0.825 39.954 40.800 -0.035 0.000 1.088 235 D HN 0.204 nan 8.370 nan 0.000 0.425 236 M N -0.471 119.078 119.600 -0.085 0.000 2.644 236 M HA 0.529 5.009 4.480 -0.000 0.000 0.304 236 M C -0.025 176.374 176.300 0.166 0.000 1.215 236 M CA -1.256 54.089 55.300 0.074 0.000 0.871 236 M CB 2.468 35.084 32.600 0.028 0.000 1.740 236 M HN -0.043 nan 8.290 nan 0.000 0.464 237 V N -0.776 119.308 119.914 0.283 0.000 2.769 237 V HA 0.576 4.696 4.120 -0.000 0.000 0.312 237 V C -0.077 176.184 176.094 0.279 0.000 1.058 237 V CA -1.086 61.409 62.300 0.325 0.000 0.952 237 V CB 1.715 33.774 31.823 0.393 0.000 1.019 237 V HN 0.884 nan 8.190 nan 0.000 0.445 238 M N 3.572 123.278 119.600 0.176 0.000 2.303 238 M HA 0.214 4.694 4.480 -0.000 0.000 0.350 238 M C -0.233 176.221 176.300 0.256 0.000 1.518 238 M CA 0.736 56.065 55.300 0.048 0.000 1.070 238 M CB -0.302 32.049 32.600 -0.416 0.000 1.910 238 M HN 0.869 nan 8.290 nan 0.000 0.458 239 D N 2.832 123.372 120.400 0.233 0.000 2.340 239 D HA 0.442 5.081 4.640 -0.000 0.000 0.240 239 D C -1.345 175.030 176.300 0.124 0.000 1.001 239 D CA -0.499 53.618 54.000 0.195 0.000 0.888 239 D CB 2.549 43.469 40.800 0.200 0.000 1.310 239 D HN 0.259 nan 8.370 nan 0.000 0.474 240 V N 3.635 123.548 119.914 -0.002 0.000 2.348 240 V HA 0.089 4.209 4.120 -0.000 0.000 0.270 240 V C 0.393 176.431 176.094 -0.093 0.000 1.037 240 V CA -0.832 61.446 62.300 -0.036 0.000 0.872 240 V CB 0.893 32.581 31.823 -0.224 0.000 1.002 240 V HN 0.501 nan 8.190 nan 0.000 0.464 241 K N 4.240 124.606 120.400 -0.057 0.000 2.397 241 K HA -0.137 4.183 4.320 -0.000 0.000 0.263 241 K C 0.925 177.452 176.600 -0.122 0.000 1.143 241 K CA 1.350 57.570 56.287 -0.112 0.000 1.207 241 K CB -0.745 31.724 32.500 -0.051 0.000 0.804 241 K HN 0.845 nan 8.250 nan 0.000 0.494 242 S N 3.096 118.670 115.700 -0.209 0.000 3.364 242 S HA -0.239 4.231 4.470 -0.000 0.000 0.361 242 S C -0.167 174.392 174.600 -0.067 0.000 1.107 242 S CA 1.064 59.169 58.200 -0.159 0.000 1.029 242 S CB -1.471 61.658 63.200 -0.119 0.000 0.912 242 S HN 0.924 nan 8.310 nan 0.000 0.513 243 S N 0.016 115.677 115.700 -0.064 0.000 3.581 243 S HA -0.218 4.252 4.470 -0.000 0.000 0.354 243 S C -0.343 174.393 174.600 0.227 0.000 1.059 243 S CA 1.149 59.391 58.200 0.071 0.000 1.060 243 S CB -0.812 62.460 63.200 0.121 0.000 0.908 243 S HN 0.835 nan 8.310 nan 0.000 0.475 244 D N 0.030 120.509 120.400 0.133 0.000 2.461 244 D HA 0.459 5.099 4.640 -0.000 0.000 0.240 244 D C -1.472 174.896 176.300 0.113 0.000 1.094 244 D CA -2.419 51.640 54.000 0.099 0.000 0.868 244 D CB 1.420 42.228 40.800 0.013 0.000 1.062 244 D HN -0.015 nan 8.370 nan 0.000 0.530 245 P HA -0.155 nan 4.420 nan 0.000 0.218 245 P C 1.469 178.773 177.300 0.006 0.000 1.148 245 P CA 1.089 64.269 63.100 0.133 0.000 0.822 245 P CB 0.255 32.013 31.700 0.097 0.000 0.784 246 S N 0.105 115.780 115.700 -0.041 0.000 2.359 246 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 246 S C 1.863 176.367 174.600 -0.160 0.000 1.035 246 S CA 1.239 59.373 58.200 -0.109 0.000 1.018 246 S CB -1.846 61.299 63.200 -0.092 0.000 0.876 246 S HN 0.092 nan 8.310 nan 0.000 0.448 247 L N 1.131 122.291 121.223 -0.104 0.000 2.661 247 L HA -0.017 4.323 4.340 -0.000 0.000 0.236 247 L C 0.714 177.493 176.870 -0.151 0.000 1.176 247 L CA 0.782 55.556 54.840 -0.109 0.000 0.836 247 L CB -1.105 40.920 42.059 -0.056 0.000 0.960 247 L HN 0.368 nan 8.230 nan 0.000 0.455 248 K N 1.256 121.526 120.400 -0.216 0.000 3.540 248 K HA -0.249 4.071 4.320 -0.000 0.000 0.274 248 K C 0.156 176.773 176.600 0.028 0.000 0.890 248 K CA 0.607 56.710 56.287 -0.306 0.000 0.701 248 K CB -1.144 30.714 32.500 -1.069 0.000 1.523 248 K HN 0.467 nan 8.250 nan 0.000 0.450 249 Q N 1.183 121.049 119.800 0.110 0.000 2.281 249 Q HA 0.303 4.643 4.340 -0.000 0.000 0.263 249 Q C -1.423 174.656 176.000 0.132 0.000 0.989 249 Q CA -0.771 55.114 55.803 0.137 0.000 0.852 249 Q CB 1.250 30.027 28.738 0.065 0.000 1.337 249 Q HN 0.192 nan 8.270 nan 0.000 0.418 250 I N 6.662 127.315 120.570 0.139 0.000 2.330 250 I HA 0.308 4.478 4.170 -0.000 0.000 0.286 250 I C 0.529 176.687 176.117 0.068 0.000 1.025 250 I CA -0.328 61.034 61.300 0.102 0.000 1.197 250 I CB 0.300 38.334 38.000 0.056 0.000 1.358 250 I HN 0.654 nan 8.210 nan 0.000 0.467 251 I N 3.845 124.464 120.570 0.081 0.000 3.842 251 I HA 0.603 4.773 4.170 -0.000 0.000 0.273 251 I C -0.828 175.388 176.117 0.164 0.000 1.348 251 I CA -0.957 60.411 61.300 0.114 0.000 0.948 251 I CB 1.307 39.379 38.000 0.120 0.000 1.534 251 I HN 0.207 nan 8.210 nan 0.000 0.656 252 L N 1.426 122.794 121.223 0.242 0.000 2.331 252 L HA 0.580 4.920 4.340 -0.000 0.000 0.275 252 L C -1.309 175.834 176.870 0.455 0.000 1.022 252 L CA -0.131 54.880 54.840 0.284 0.000 0.812 252 L CB 1.577 43.770 42.059 0.223 0.000 1.257 252 L HN 0.673 nan 8.230 nan 0.000 0.435 253 W N 4.992 126.344 121.300 0.086 0.000 3.499 253 W HA 0.232 4.892 4.660 -0.000 0.000 0.288 253 W C -2.688 173.885 176.519 0.091 0.000 1.258 253 W CA -1.041 56.345 57.345 0.068 0.000 1.203 253 W CB 1.960 31.449 29.460 0.048 0.000 1.325 253 W HN 0.299 nan 8.180 nan 0.000 0.564 254 P HA -0.067 nan 4.420 nan 0.000 0.270 254 P C -0.579 176.831 177.300 0.184 0.000 1.223 254 P CA 0.255 63.354 63.100 -0.000 0.000 0.785 254 P CB 0.813 32.419 31.700 -0.156 0.000 0.923 255 Y N 1.765 122.127 120.300 0.103 0.000 2.702 255 Y HA 0.011 4.561 4.550 -0.000 0.000 0.336 255 Y C 1.562 177.524 175.900 0.103 0.000 1.235 255 Y CA 1.910 60.077 58.100 0.111 0.000 1.492 255 Y CB 0.382 38.885 38.460 0.070 0.000 1.308 255 Y HN 0.571 nan 8.280 nan 0.000 0.589 256 T N -0.057 114.064 114.554 -0.722 0.000 3.154 256 T HA 0.304 4.654 4.350 -0.000 0.000 0.258 256 T C 1.223 175.470 174.700 -0.756 0.000 0.899 256 T CA 0.444 62.252 62.100 -0.487 0.000 0.908 256 T CB -0.203 68.570 68.868 -0.158 0.000 1.260 256 T HN 1.422 nan 8.240 nan 0.000 0.521 257 G N 2.242 110.396 108.800 -1.076 0.000 2.175 257 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 257 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 257 G C -0.081 174.672 174.900 -0.244 0.000 0.982 257 G CA -0.059 44.687 45.100 -0.590 0.000 0.641 257 G HN 0.695 nan 8.290 nan 0.000 0.527 258 N N 0.600 119.161 118.700 -0.232 0.000 2.453 258 N HA 0.411 5.151 4.740 -0.000 0.000 0.253 258 N C 1.646 177.052 175.510 -0.173 0.000 1.252 258 N CA 0.570 53.530 53.050 -0.151 0.000 0.917 258 N CB 0.779 39.191 38.487 -0.125 0.000 1.117 258 N HN 0.516 nan 8.380 nan 0.000 0.442 259 A N 2.217 124.952 122.820 -0.142 0.000 2.009 259 A HA -0.262 4.058 4.320 -0.000 0.000 0.222 259 A C 1.527 178.868 177.584 -0.405 0.000 1.175 259 A CA 1.816 53.741 52.037 -0.187 0.000 0.651 259 A CB -0.684 18.266 19.000 -0.083 0.000 0.815 259 A HN 0.852 nan 8.150 nan 0.000 0.459 260 N N -0.604 117.809 118.700 -0.478 0.000 2.567 260 N HA -0.077 4.663 4.740 -0.000 0.000 0.195 260 N C 0.799 175.960 175.510 -0.581 0.000 1.242 260 N CA 0.825 53.360 53.050 -0.858 0.000 0.884 260 N CB -0.174 37.943 38.487 -0.617 0.000 1.007 260 N HN 0.725 nan 8.380 nan 0.000 0.450 261 Q N -0.785 118.765 119.800 -0.417 0.000 2.140 261 Q HA 0.293 4.633 4.340 -0.000 0.000 0.227 261 Q C -0.288 175.608 176.000 -0.173 0.000 0.798 261 Q CA -0.201 55.523 55.803 -0.132 0.000 0.987 261 Q CB 0.779 29.509 28.738 -0.013 0.000 1.161 261 Q HN 0.260 nan 8.270 nan 0.000 0.480 262 M N 0.386 119.687 119.600 -0.499 0.000 2.300 262 M HA 0.347 4.827 4.480 -0.000 0.000 0.348 262 M C -1.182 174.749 176.300 -0.615 0.000 1.151 262 M CA 0.142 55.248 55.300 -0.322 0.000 1.046 262 M CB 0.488 32.971 32.600 -0.194 0.000 1.647 262 M HN 0.019 nan 8.290 nan 0.000 0.451 263 W N 0.808 122.139 121.300 0.052 0.000 3.083 263 W HA 0.750 5.410 4.660 -0.000 0.000 0.333 263 W C -1.010 175.590 176.519 0.135 0.000 1.217 263 W CA -0.746 56.646 57.345 0.079 0.000 1.170 263 W CB 1.556 31.055 29.460 0.065 0.000 1.437 263 W HN 0.727 nan 8.180 nan 0.000 0.557 264 A N 0.899 123.936 122.820 0.362 0.000 2.402 264 A HA 0.624 4.944 4.320 -0.000 0.000 0.291 264 A C -0.349 177.387 177.584 0.253 0.000 1.051 264 A CA -0.801 51.396 52.037 0.267 0.000 0.716 264 A CB 0.474 19.570 19.000 0.159 0.000 1.223 264 A HN 0.644 nan 8.150 nan 0.000 0.425 265 T N 1.808 116.515 114.554 0.255 0.000 2.825 265 T HA 0.336 4.686 4.350 -0.000 0.000 0.270 265 T C 0.092 174.939 174.700 0.244 0.000 0.919 265 T CA 0.020 62.266 62.100 0.244 0.000 1.159 265 T CB -0.845 68.171 68.868 0.247 0.000 0.889 265 T HN 0.433 nan 8.240 nan 0.000 0.565 266 L N 5.580 126.886 121.223 0.139 0.000 2.375 266 L HA 0.354 4.694 4.340 -0.000 0.000 0.276 266 L C 0.344 177.215 176.870 0.003 0.000 1.162 266 L CA -0.898 53.946 54.840 0.006 0.000 0.991 266 L CB -0.861 41.212 42.059 0.023 0.000 1.315 266 L HN 0.671 nan 8.230 nan 0.000 0.431 267 F N 0.000 119.978 119.950 0.047 0.000 2.286 267 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 267 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 267 F CB 0.000 39.001 39.000 0.002 0.000 1.145 267 F HN 0.000 nan 8.300 nan 0.000 0.574