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 1j91_1_A DATA FIRST_RESID 7 DATA SEQUENCE SKARVYADVN VLRPKEYWDY EALTVQWGEQ DDYEVVRKVG RGKYSEVFEG DATA SEQUENCE INVNNNEKCI IKILKPVKKK KIKREIKILQ NLCGGPNIVK LLDIVRDQHS DATA SEQUENCE KTPSLIFEYV NNTDFKVLYP TLTDYDIRYY IYELLKALDY CHSQGIMHRD DATA SEQUENCE VKPHNVMIDH ELRKLRLIDW GLAEFYHPGK EYNVRVASRY FKGPELLVDL DATA SEQUENCE QDYDYSLDMW SLGCMFAGMI FRKEPFFYGH DNHDQLVKIA KVLGTDGLNV DATA SEQUENCE YLNKYRIELD PQLEALVGRH SRKPWLKFMN ADNQHLVSPE AIDFLDKLLR DATA SEQUENCE YDHQERLTAL EAMTHPYFQQ VRAAENS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.766 174.600 0.277 0.000 1.055 7 S CA 0.000 58.413 58.200 0.354 0.000 1.107 7 S CB 0.000 63.530 63.200 0.550 0.000 0.593 8 K N 2.094 122.651 120.400 0.262 0.000 2.422 8 K HA 0.739 4.528 4.320 -0.886 0.000 0.251 8 K C -0.320 176.419 176.600 0.232 0.000 0.933 8 K CA -0.847 55.598 56.287 0.263 0.000 0.798 8 K CB 1.958 34.579 32.500 0.201 0.000 1.238 8 K HN 0.778 nan 8.250 nan 0.000 0.428 9 A N 1.873 124.818 122.820 0.208 0.000 2.565 9 A HA -0.033 3.755 4.320 -0.886 0.000 0.237 9 A C 1.225 178.877 177.584 0.112 0.000 1.053 9 A CA 0.255 52.316 52.037 0.040 0.000 0.755 9 A CB 0.126 18.962 19.000 -0.273 0.000 0.980 9 A HN 0.936 nan 8.150 nan 0.000 0.506 10 R N 1.411 121.966 120.500 0.091 0.000 2.148 10 R HA -0.017 3.791 4.340 -0.886 0.000 0.227 10 R C 0.236 176.546 176.300 0.017 0.000 1.103 10 R CA 1.865 58.002 56.100 0.062 0.000 0.983 10 R CB -0.353 29.978 30.300 0.053 0.000 0.874 10 R HN 0.825 nan 8.270 nan 0.000 0.451 11 V N -4.128 115.792 119.914 0.010 0.000 2.962 11 V HA 0.364 3.952 4.120 -0.886 0.000 0.313 11 V C -0.653 175.445 176.094 0.006 0.000 1.099 11 V CA -1.199 61.007 62.300 -0.156 0.000 0.971 11 V CB 1.315 32.887 31.823 -0.419 0.000 1.028 11 V HN 0.365 nan 8.190 nan 0.000 0.430 12 Y N 0.276 120.613 120.300 0.062 0.000 3.978 12 Y HA -0.299 3.718 4.550 -0.887 0.000 0.219 12 Y C 1.762 177.859 175.900 0.329 0.000 1.153 12 Y CA 0.868 59.022 58.100 0.089 0.000 1.718 12 Y CB -2.108 36.243 38.460 -0.181 0.000 1.541 12 Y HN 1.025 nan 8.280 nan 0.000 0.640 13 A N -0.310 122.760 122.820 0.415 0.000 1.972 13 A HA -0.151 3.637 4.320 -0.886 0.000 0.219 13 A C 1.793 179.612 177.584 0.392 0.000 1.169 13 A CA 1.921 54.269 52.037 0.518 0.000 0.635 13 A CB -0.144 19.070 19.000 0.357 0.000 0.810 13 A HN 0.473 nan 8.150 nan 0.000 0.446 14 D N -0.744 119.809 120.400 0.255 0.000 2.424 14 D HA 0.197 4.305 4.640 -0.886 0.000 0.220 14 D C 1.414 177.801 176.300 0.145 0.000 1.150 14 D CA -0.003 54.092 54.000 0.158 0.000 0.831 14 D CB 0.550 41.415 40.800 0.108 0.000 0.981 14 D HN 0.174 nan 8.370 nan 0.000 0.500 15 V N 1.438 121.475 119.914 0.205 0.000 2.332 15 V HA -0.245 3.343 4.120 -0.886 0.000 0.248 15 V C 2.125 178.295 176.094 0.126 0.000 1.055 15 V CA 1.463 63.858 62.300 0.159 0.000 1.038 15 V CB -0.238 31.691 31.823 0.176 0.000 0.651 15 V HN 0.255 nan 8.190 nan 0.000 0.450 16 N N -0.128 118.646 118.700 0.124 0.000 2.270 16 N HA -0.089 4.120 4.740 -0.886 0.000 0.181 16 N C 1.756 177.290 175.510 0.041 0.000 1.016 16 N CA 1.118 54.229 53.050 0.101 0.000 0.870 16 N CB -0.201 38.213 38.487 -0.122 0.000 0.979 16 N HN 0.360 nan 8.380 nan 0.000 0.431 17 V N 1.475 121.391 119.914 0.002 0.000 2.295 17 V HA -0.184 3.405 4.120 -0.886 0.000 0.246 17 V C 2.352 178.504 176.094 0.097 0.000 1.049 17 V CA 1.083 63.398 62.300 0.026 0.000 1.024 17 V CB -0.480 31.352 31.823 0.014 0.000 0.648 17 V HN 0.185 nan 8.190 nan 0.000 0.447 18 L N -0.148 121.125 121.223 0.084 0.000 2.191 18 L HA -0.038 3.770 4.340 -0.886 0.000 0.212 18 L C 1.518 178.438 176.870 0.082 0.000 1.103 18 L CA 1.484 56.367 54.840 0.073 0.000 0.769 18 L CB -0.424 41.666 42.059 0.053 0.000 0.908 18 L HN 0.239 nan 8.230 nan 0.000 0.438 19 R N -0.009 120.559 120.500 0.115 0.000 2.528 19 R HA 0.312 4.120 4.340 -0.886 0.000 0.271 19 R C -2.112 174.328 176.300 0.234 0.000 1.056 19 R CA -1.901 54.262 56.100 0.105 0.000 1.117 19 R CB -0.223 30.075 30.300 -0.004 0.000 1.085 19 R HN 0.005 nan 8.270 nan 0.000 0.530 20 P HA -0.064 nan 4.420 nan 0.000 0.269 20 P C 0.078 177.412 177.300 0.056 0.000 1.217 20 P CA -0.051 63.114 63.100 0.109 0.000 0.783 20 P CB 0.592 32.313 31.700 0.036 0.000 0.898 21 K N 2.035 122.374 120.400 -0.101 0.000 2.103 21 K HA -0.224 3.564 4.320 -0.886 0.000 0.207 21 K C 1.702 177.718 176.600 -0.973 0.000 1.048 21 K CA 1.888 57.792 56.287 -0.638 0.000 0.930 21 K CB -0.097 32.169 32.500 -0.390 0.000 0.716 21 K HN 0.571 nan 8.250 nan 0.000 0.444 22 E N -0.642 119.287 120.200 -0.453 0.000 2.160 22 E HA -0.271 3.547 4.350 -0.886 0.000 0.195 22 E C 1.939 178.370 176.600 -0.282 0.000 0.991 22 E CA 1.157 57.353 56.400 -0.339 0.000 0.810 22 E CB -0.641 28.964 29.700 -0.159 0.000 0.742 22 E HN 0.450 nan 8.360 nan 0.000 0.466 23 Y N 1.904 122.025 120.300 -0.297 0.000 2.145 23 Y HA -0.209 3.808 4.550 -0.888 0.000 0.286 23 Y C 1.948 177.759 175.900 -0.148 0.000 1.145 23 Y CA 2.145 60.189 58.100 -0.092 0.000 1.148 23 Y CB -0.262 38.251 38.460 0.089 0.000 0.981 23 Y HN 0.355 nan 8.280 nan 0.000 0.507 24 W N -0.750 120.369 121.300 -0.301 0.000 3.107 24 W HA 0.225 4.351 4.660 -0.890 0.000 0.293 24 W C -0.124 175.931 176.519 -0.773 0.000 1.239 24 W CA 0.310 57.059 57.345 -0.993 0.000 1.653 24 W CB -0.612 28.577 29.460 -0.452 0.000 1.068 24 W HN 0.101 nan 8.180 nan 0.000 0.615 25 D N 2.157 122.009 120.400 -0.913 0.000 2.558 25 D HA -0.007 4.101 4.640 -0.886 0.000 0.221 25 D C 1.165 177.189 176.300 -0.460 0.000 1.143 25 D CA -0.611 52.946 54.000 -0.739 0.000 1.010 25 D CB -0.490 39.737 40.800 -0.955 0.000 1.068 25 D HN 0.234 nan 8.370 nan 0.000 0.511 26 Y N 0.782 120.944 120.300 -0.230 0.000 2.421 26 Y HA 0.069 4.091 4.550 -0.879 0.000 0.292 26 Y C 1.512 177.379 175.900 -0.055 0.000 1.136 26 Y CA 0.587 58.628 58.100 -0.099 0.000 1.255 26 Y CB -0.480 38.010 38.460 0.050 0.000 0.991 26 Y HN 0.216 nan 8.280 nan 0.000 0.552 27 E N 1.116 121.145 120.200 -0.284 0.000 2.150 27 E HA -0.040 3.779 4.350 -0.886 0.000 0.193 27 E C 1.473 178.027 176.600 -0.076 0.000 0.985 27 E CA 0.792 57.129 56.400 -0.106 0.000 0.814 27 E CB -0.124 29.460 29.700 -0.192 0.000 0.752 27 E HN 0.568 nan 8.360 nan 0.000 0.466 28 A N 1.391 124.126 122.820 -0.142 0.000 2.734 28 A HA 0.157 3.945 4.320 -0.886 0.000 0.279 28 A C 0.112 177.639 177.584 -0.094 0.000 1.386 28 A CA -0.229 51.736 52.037 -0.119 0.000 0.987 28 A CB -0.299 18.598 19.000 -0.171 0.000 1.041 28 A HN 0.074 nan 8.150 nan 0.000 0.569 29 L N 1.052 122.245 121.223 -0.051 0.000 2.264 29 L HA 0.536 4.344 4.340 -0.886 0.000 0.289 29 L C 0.380 177.224 176.870 -0.043 0.000 1.044 29 L CA 0.265 55.077 54.840 -0.047 0.000 0.807 29 L CB 1.344 43.395 42.059 -0.014 0.000 1.192 29 L HN 0.199 nan 8.230 nan 0.000 0.425 30 T N 2.601 117.115 114.554 -0.067 0.000 3.149 30 T HA 0.452 4.270 4.350 -0.886 0.000 0.373 30 T C 0.085 174.691 174.700 -0.156 0.000 1.364 30 T CA -0.679 61.384 62.100 -0.062 0.000 1.110 30 T CB -0.168 68.680 68.868 -0.033 0.000 1.127 30 T HN 0.355 nan 8.240 nan 0.000 0.576 31 V N 3.392 123.136 119.914 -0.283 0.000 2.814 31 V HA -0.001 3.587 4.120 -0.886 0.000 0.307 31 V C 0.788 176.470 176.094 -0.687 0.000 1.089 31 V CA 0.172 62.120 62.300 -0.586 0.000 1.212 31 V CB -0.039 31.134 31.823 -1.084 0.000 0.912 31 V HN 0.811 nan 8.190 nan 0.000 0.497 32 Q N 3.479 122.964 119.800 -0.525 0.000 2.465 32 Q HA 0.234 4.043 4.340 -0.886 0.000 0.237 32 Q C -0.984 174.830 176.000 -0.310 0.000 1.051 32 Q CA -0.206 55.405 55.803 -0.321 0.000 0.874 32 Q CB 0.716 29.361 28.738 -0.155 0.000 1.207 32 Q HN 0.733 nan 8.270 nan 0.000 0.508 33 W N 1.666 122.966 121.300 -0.000 0.000 2.210 33 W HA 0.269 4.397 4.660 -0.887 0.000 0.330 33 W C 1.115 177.644 176.519 0.016 0.000 1.334 33 W CA -0.402 56.946 57.345 0.004 0.000 1.227 33 W CB 0.417 29.879 29.460 0.003 0.000 1.178 33 W HN 0.627 nan 8.180 nan 0.000 0.560 34 G N 1.245 110.207 108.800 0.270 0.000 2.714 34 G HA2 0.359 3.787 3.960 -0.886 0.000 0.197 34 G HA3 0.359 3.787 3.960 -0.886 0.000 0.197 34 G C -0.741 174.278 174.900 0.198 0.000 1.449 34 G CA -0.616 44.602 45.100 0.197 0.000 1.065 34 G HN 0.338 nan 8.290 nan 0.000 0.575 35 E N -0.017 120.295 120.200 0.188 0.000 2.155 35 E HA 0.170 3.988 4.350 -0.886 0.000 0.264 35 E C 0.688 177.397 176.600 0.181 0.000 0.886 35 E CA -0.440 56.040 56.400 0.134 0.000 0.752 35 E CB 2.013 31.747 29.700 0.057 0.000 1.133 35 E HN 0.652 nan 8.360 nan 0.000 0.414 36 Q N 2.445 122.336 119.800 0.151 0.000 2.170 36 Q HA -0.179 3.629 4.340 -0.886 0.000 0.203 36 Q C 0.313 176.386 176.000 0.121 0.000 0.976 36 Q CA 1.418 57.322 55.803 0.169 0.000 0.858 36 Q CB 0.350 29.145 28.738 0.094 0.000 0.907 36 Q HN 0.362 nan 8.270 nan 0.000 0.433 37 D N 0.975 121.402 120.400 0.046 0.000 2.178 37 D HA -0.144 3.964 4.640 -0.886 0.000 0.201 37 D C 0.958 177.210 176.300 -0.081 0.000 0.980 37 D CA 0.960 54.956 54.000 -0.006 0.000 0.842 37 D CB -0.207 40.584 40.800 -0.015 0.000 0.948 37 D HN 0.335 nan 8.370 nan 0.000 0.472 38 D N -0.665 119.621 120.400 -0.190 0.000 2.392 38 D HA -0.093 4.015 4.640 -0.886 0.000 0.228 38 D C -0.267 175.552 176.300 -0.801 0.000 1.003 38 D CA 0.582 54.278 54.000 -0.507 0.000 0.917 38 D CB 0.098 40.477 40.800 -0.702 0.000 0.890 38 D HN 0.333 nan 8.370 nan 0.000 0.532 39 Y N 0.317 120.627 120.300 0.017 0.000 2.354 39 Y HA 0.315 4.335 4.550 -0.883 0.000 0.330 39 Y C 0.140 176.045 175.900 0.008 0.000 1.011 39 Y CA -0.913 57.199 58.100 0.020 0.000 1.099 39 Y CB 1.403 39.883 38.460 0.033 0.000 1.179 39 Y HN -0.320 nan 8.280 nan 0.000 0.442 40 E N 2.297 122.572 120.200 0.124 0.000 2.191 40 E HA 0.527 4.345 4.350 -0.886 0.000 0.278 40 E C -1.043 175.593 176.600 0.060 0.000 0.972 40 E CA -0.948 55.488 56.400 0.061 0.000 0.804 40 E CB 2.296 32.011 29.700 0.025 0.000 1.110 40 E HN 0.313 nan 8.360 nan 0.000 0.394 41 V N 4.211 124.124 119.914 -0.001 0.000 2.432 41 V HA 0.024 3.613 4.120 -0.886 0.000 0.271 41 V C 0.902 176.981 176.094 -0.026 0.000 1.046 41 V CA -0.033 62.239 62.300 -0.048 0.000 0.945 41 V CB 1.131 32.797 31.823 -0.262 0.000 0.992 41 V HN 0.609 nan 8.190 nan 0.000 0.471 42 V N 4.971 124.911 119.914 0.045 0.000 2.490 42 V HA 0.227 3.815 4.120 -0.886 0.000 0.238 42 V C 0.682 176.829 176.094 0.089 0.000 1.056 42 V CA 0.797 63.129 62.300 0.054 0.000 1.075 42 V CB -0.130 31.728 31.823 0.057 0.000 0.746 42 V HN 0.980 nan 8.190 nan 0.000 0.479 43 R N 0.639 121.241 120.500 0.169 0.000 2.626 43 R HA 0.468 4.276 4.340 -0.886 0.000 0.274 43 R C -0.870 175.644 176.300 0.356 0.000 1.031 43 R CA -0.770 55.458 56.100 0.214 0.000 0.898 43 R CB 1.897 32.280 30.300 0.139 0.000 1.222 43 R HN 0.062 nan 8.270 nan 0.000 0.455 44 K N 2.149 122.784 120.400 0.390 0.000 2.339 44 K HA 0.135 3.923 4.320 -0.886 0.000 0.286 44 K C 0.364 176.990 176.600 0.042 0.000 1.050 44 K CA -0.123 56.309 56.287 0.242 0.000 0.956 44 K CB 1.316 33.928 32.500 0.187 0.000 0.990 44 K HN 0.602 nan 8.250 nan 0.000 0.475 45 V N 2.136 122.020 119.914 -0.051 0.000 3.432 45 V HA 0.293 3.881 4.120 -0.886 0.000 0.298 45 V C 0.899 176.939 176.094 -0.090 0.000 1.464 45 V CA 0.696 62.985 62.300 -0.018 0.000 1.046 45 V CB 0.120 31.969 31.823 0.044 0.000 0.887 45 V HN 0.795 nan 8.190 nan 0.000 0.441 46 G N 1.185 109.825 108.800 -0.267 0.000 2.792 46 G HA2 0.395 3.824 3.960 -0.886 0.000 0.147 46 G HA3 0.395 3.824 3.960 -0.886 0.000 0.147 46 G C 0.440 175.226 174.900 -0.190 0.000 1.838 46 G CA 0.467 45.383 45.100 -0.307 0.000 0.980 46 G HN 0.588 nan 8.290 nan 0.000 0.436 47 R N -4.174 116.202 120.500 -0.207 0.000 3.304 47 R HA 0.491 4.299 4.340 -0.886 0.000 0.262 47 R C -1.186 175.076 176.300 -0.063 0.000 0.972 47 R CA -0.170 55.869 56.100 -0.102 0.000 0.829 47 R CB 0.585 30.845 30.300 -0.067 0.000 1.583 47 R HN 0.845 nan 8.270 nan 0.000 0.422 48 G N 0.925 109.698 108.800 -0.044 0.000 4.341 48 G HA2 0.282 3.710 3.960 -0.886 0.000 0.252 48 G HA3 0.282 3.710 3.960 -0.886 0.000 0.252 48 G C -0.791 174.068 174.900 -0.068 0.000 2.181 48 G CA -0.264 44.813 45.100 -0.039 0.000 0.602 48 G HN 0.288 nan 8.290 nan 0.000 0.346 49 K N -0.503 119.850 120.400 -0.079 0.000 2.678 49 K HA 0.268 4.057 4.320 -0.886 0.000 0.240 49 K C 0.334 176.740 176.600 -0.323 0.000 1.508 49 K CA -0.037 56.132 56.287 -0.197 0.000 0.824 49 K CB 0.597 33.062 32.500 -0.058 0.000 1.893 49 K HN 0.192 nan 8.250 nan 0.000 0.366 50 Y N 1.074 121.376 120.300 0.003 0.000 2.500 50 Y HA 0.272 4.292 4.550 -0.882 0.000 0.246 50 Y C 0.152 176.072 175.900 0.034 0.000 1.146 50 Y CA -0.402 57.710 58.100 0.021 0.000 1.230 50 Y CB 1.152 39.625 38.460 0.022 0.000 1.214 50 Y HN 0.109 nan 8.280 nan 0.000 0.526 51 S N -1.356 114.429 115.700 0.141 0.000 2.636 51 S HA 0.492 4.430 4.470 -0.886 0.000 0.266 51 S C -1.335 173.287 174.600 0.037 0.000 1.147 51 S CA -1.201 57.064 58.200 0.109 0.000 0.815 51 S CB 2.322 65.602 63.200 0.134 0.000 1.119 51 S HN 0.098 nan 8.310 nan 0.000 0.470 52 E N 0.393 120.610 120.200 0.028 0.000 2.199 52 E HA 0.629 4.447 4.350 -0.886 0.000 0.265 52 E C -1.450 174.985 176.600 -0.274 0.000 0.882 52 E CA -0.887 55.420 56.400 -0.155 0.000 0.759 52 E CB 2.175 31.865 29.700 -0.016 0.000 1.148 52 E HN 0.498 nan 8.360 nan 0.000 0.412 53 V N 4.342 123.976 119.914 -0.465 0.000 2.459 53 V HA 0.525 4.113 4.120 -0.886 0.000 0.295 53 V C -0.699 175.075 176.094 -0.533 0.000 1.029 53 V CA -0.590 61.539 62.300 -0.284 0.000 0.874 53 V CB 0.532 32.303 31.823 -0.086 0.000 0.985 53 V HN 0.527 nan 8.190 nan 0.000 0.438 54 F N 1.174 121.195 119.950 0.120 0.000 2.640 54 F HA 0.573 4.570 4.527 -0.883 0.000 0.324 54 F C 0.159 176.044 175.800 0.142 0.000 1.077 54 F CA -0.925 57.143 58.000 0.114 0.000 0.965 54 F CB 1.717 40.776 39.000 0.098 0.000 1.351 54 F HN 0.425 nan 8.300 nan 0.000 0.487 55 E N 0.391 120.802 120.200 0.353 0.000 2.151 55 E HA 0.623 4.441 4.350 -0.886 0.000 0.275 55 E C -0.533 176.195 176.600 0.213 0.000 0.936 55 E CA -0.364 56.203 56.400 0.278 0.000 0.777 55 E CB 1.305 31.146 29.700 0.234 0.000 1.108 55 E HN 0.812 nan 8.360 nan 0.000 0.401 56 G N 3.488 112.398 108.800 0.184 0.000 3.086 56 G HA2 0.618 4.046 3.960 -0.886 0.000 0.282 56 G HA3 0.618 4.046 3.960 -0.886 0.000 0.282 56 G C -0.907 174.055 174.900 0.104 0.000 1.343 56 G CA -0.609 44.572 45.100 0.136 0.000 0.895 56 G HN 0.520 nan 8.290 nan 0.000 0.557 57 I N -1.971 118.667 120.570 0.112 0.000 2.865 57 I HA 0.530 4.168 4.170 -0.886 0.000 0.302 57 I C -1.387 174.813 176.117 0.138 0.000 1.140 57 I CA -1.284 60.071 61.300 0.092 0.000 1.021 57 I CB 1.694 39.713 38.000 0.031 0.000 1.233 57 I HN 0.603 nan 8.210 nan 0.000 0.427 58 N N 3.259 122.029 118.700 0.116 0.000 2.469 58 N HA 0.339 4.547 4.740 -0.886 0.000 0.239 58 N C 0.872 176.348 175.510 -0.057 0.000 1.053 58 N CA -0.561 52.512 53.050 0.038 0.000 0.937 58 N CB 1.095 39.642 38.487 0.100 0.000 1.163 58 N HN 0.620 nan 8.380 nan 0.000 0.509 59 V N 1.065 120.909 119.914 -0.117 0.000 3.535 59 V HA 0.100 3.688 4.120 -0.886 0.000 0.276 59 V C 0.162 176.201 176.094 -0.091 0.000 1.227 59 V CA 0.800 63.047 62.300 -0.088 0.000 1.209 59 V CB -0.945 30.828 31.823 -0.085 0.000 0.969 59 V HN 0.649 nan 8.190 nan 0.000 0.469 60 N N 1.353 119.995 118.700 -0.096 0.000 2.193 60 N HA 0.145 4.354 4.740 -0.886 0.000 0.210 60 N C 0.901 176.388 175.510 -0.038 0.000 1.215 60 N CA 0.714 53.720 53.050 -0.072 0.000 0.901 60 N CB 0.362 38.793 38.487 -0.094 0.000 1.060 60 N HN 0.843 nan 8.380 nan 0.000 0.508 61 N N -1.821 116.863 118.700 -0.026 0.000 1.986 61 N HA 0.140 4.348 4.740 -0.886 0.000 0.227 61 N C -0.365 175.145 175.510 0.000 0.000 1.387 61 N CA -0.161 52.885 53.050 -0.006 0.000 0.810 61 N CB 0.124 38.615 38.487 0.008 0.000 1.140 61 N HN -0.231 nan 8.380 nan 0.000 0.504 62 N N 0.114 118.811 118.700 -0.005 0.000 2.778 62 N HA -0.154 4.055 4.740 -0.886 0.000 0.249 62 N C -1.119 174.394 175.510 0.005 0.000 1.069 62 N CA 0.980 54.029 53.050 -0.002 0.000 0.831 62 N CB -0.702 37.782 38.487 -0.006 0.000 1.142 62 N HN 0.552 nan 8.380 nan 0.000 0.573 63 E N 1.256 121.470 120.200 0.023 0.000 2.331 63 E HA 0.189 4.007 4.350 -0.886 0.000 0.272 63 E C 0.629 177.249 176.600 0.034 0.000 1.036 63 E CA -0.106 56.313 56.400 0.032 0.000 0.864 63 E CB 1.075 30.811 29.700 0.061 0.000 1.035 63 E HN 0.131 nan 8.360 nan 0.000 0.408 64 K N 0.842 121.227 120.400 -0.024 0.000 2.219 64 K HA 0.246 4.034 4.320 -0.886 0.000 0.258 64 K C 0.143 176.792 176.600 0.082 0.000 1.008 64 K CA -0.120 56.114 56.287 -0.088 0.000 0.928 64 K CB 0.428 32.651 32.500 -0.462 0.000 0.983 64 K HN 0.698 nan 8.250 nan 0.000 0.484 65 C N -0.825 118.574 119.300 0.166 0.000 3.295 65 C HA 0.556 4.484 4.460 -0.886 0.000 0.341 65 C C -1.319 173.881 174.990 0.350 0.000 1.418 65 C CA -1.281 57.913 59.018 0.292 0.000 1.240 65 C CB 0.354 28.225 27.740 0.218 0.000 1.562 65 C HN 0.526 nan 8.230 nan 0.000 0.457 66 I N 1.941 122.716 120.570 0.342 0.000 2.354 66 I HA 0.500 4.138 4.170 -0.886 0.000 0.292 66 I C -0.170 176.143 176.117 0.327 0.000 0.989 66 I CA -0.928 60.574 61.300 0.336 0.000 1.188 66 I CB 1.304 39.475 38.000 0.286 0.000 1.342 66 I HN 0.630 nan 8.210 nan 0.000 0.457 67 I N 6.050 126.803 120.570 0.304 0.000 2.362 67 I HA 0.321 3.959 4.170 -0.886 0.000 0.289 67 I C 0.149 176.476 176.117 0.349 0.000 0.994 67 I CA -0.699 60.761 61.300 0.268 0.000 1.158 67 I CB 1.521 39.662 38.000 0.235 0.000 1.315 67 I HN 0.438 nan 8.210 nan 0.000 0.451 68 K N 8.011 128.601 120.400 0.316 0.000 2.367 68 K HA 0.561 4.350 4.320 -0.886 0.000 0.263 68 K C -1.010 175.740 176.600 0.251 0.000 1.000 68 K CA -0.489 55.979 56.287 0.302 0.000 0.891 68 K CB 0.982 33.734 32.500 0.420 0.000 1.117 68 K HN 0.573 nan 8.250 nan 0.000 0.443 69 I N 5.533 126.267 120.570 0.274 0.000 2.315 69 I HA 0.162 3.800 4.170 -0.886 0.000 0.291 69 I C -0.206 176.025 176.117 0.189 0.000 1.006 69 I CA -0.977 60.466 61.300 0.238 0.000 1.265 69 I CB 1.119 39.306 38.000 0.311 0.000 1.387 69 I HN 0.363 nan 8.210 nan 0.000 0.475 70 L N 6.958 128.278 121.223 0.162 0.000 2.315 70 L HA 0.270 4.078 4.340 -0.886 0.000 0.283 70 L C 0.482 177.430 176.870 0.129 0.000 1.089 70 L CA 0.110 55.041 54.840 0.150 0.000 0.833 70 L CB 0.454 42.602 42.059 0.149 0.000 1.170 70 L HN 0.589 nan 8.230 nan 0.000 0.442 71 K N 5.276 125.749 120.400 0.123 0.000 2.918 71 K HA 0.322 4.111 4.320 -0.886 0.000 0.318 71 K C -1.810 174.843 176.600 0.089 0.000 0.995 71 K CA -1.283 55.060 56.287 0.094 0.000 1.187 71 K CB -0.412 32.133 32.500 0.075 0.000 1.413 71 K HN 0.170 nan 8.250 nan 0.000 0.556 72 P HA -0.061 nan 4.420 nan 0.000 0.165 72 P C -1.301 176.055 177.300 0.092 0.000 1.190 72 P CA 0.701 63.836 63.100 0.058 0.000 1.111 72 P CB -0.134 31.581 31.700 0.026 0.000 1.648 73 V N 3.269 123.259 119.914 0.127 0.000 2.443 73 V HA 0.111 3.699 4.120 -0.886 0.000 0.272 73 V C 0.857 177.030 176.094 0.132 0.000 1.002 73 V CA -0.822 61.584 62.300 0.177 0.000 0.840 73 V CB 1.292 33.259 31.823 0.241 0.000 1.042 73 V HN 0.171 nan 8.190 nan 0.000 0.446 74 K N 2.266 122.735 120.400 0.114 0.000 2.722 74 K HA 0.106 3.894 4.320 -0.886 0.000 0.298 74 K C 1.354 178.017 176.600 0.104 0.000 1.093 74 K CA 0.299 56.644 56.287 0.097 0.000 0.935 74 K CB 0.556 33.106 32.500 0.083 0.000 1.038 74 K HN 0.434 nan 8.250 nan 0.000 0.465 75 K N 1.375 121.835 120.400 0.100 0.000 1.967 75 K HA -0.131 3.657 4.320 -0.886 0.000 0.212 75 K C 2.317 178.994 176.600 0.127 0.000 1.044 75 K CA 1.309 57.664 56.287 0.113 0.000 0.942 75 K CB -0.309 32.253 32.500 0.103 0.000 0.726 75 K HN 0.249 nan 8.250 nan 0.000 0.440 76 K N 1.364 121.847 120.400 0.138 0.000 2.030 76 K HA -0.241 3.547 4.320 -0.886 0.000 0.222 76 K C 2.049 178.739 176.600 0.150 0.000 1.056 76 K CA 2.085 58.488 56.287 0.194 0.000 0.957 76 K CB -0.002 32.620 32.500 0.203 0.000 0.727 76 K HN -0.010 nan 8.250 nan 0.000 0.452 77 K N 0.434 120.883 120.400 0.082 0.000 2.034 77 K HA -0.191 3.598 4.320 -0.886 0.000 0.214 77 K C 2.182 178.781 176.600 -0.001 0.000 1.051 77 K CA 1.838 58.125 56.287 -0.001 0.000 0.931 77 K CB -0.677 31.815 32.500 -0.013 0.000 0.715 77 K HN 0.322 nan 8.250 nan 0.000 0.446 78 I N 1.302 121.907 120.570 0.059 0.000 2.118 78 I HA -0.331 3.307 4.170 -0.886 0.000 0.241 78 I C 2.416 178.569 176.117 0.060 0.000 1.070 78 I CA 1.560 62.907 61.300 0.077 0.000 1.327 78 I CB -0.322 37.756 38.000 0.129 0.000 1.034 78 I HN 0.222 nan 8.210 nan 0.000 0.405 79 K N 0.206 120.658 120.400 0.086 0.000 2.063 79 K HA -0.221 3.568 4.320 -0.886 0.000 0.208 79 K C 2.297 178.925 176.600 0.047 0.000 1.048 79 K CA 1.195 57.536 56.287 0.090 0.000 0.928 79 K CB -0.300 32.301 32.500 0.169 0.000 0.713 79 K HN 0.241 nan 8.250 nan 0.000 0.442 80 R N 1.702 122.156 120.500 -0.075 0.000 2.094 80 R HA -0.231 3.577 4.340 -0.886 0.000 0.239 80 R C 2.147 178.343 176.300 -0.173 0.000 1.137 80 R CA 2.072 57.919 56.100 -0.421 0.000 0.943 80 R CB -0.195 29.655 30.300 -0.750 0.000 0.850 80 R HN 0.304 nan 8.270 nan 0.000 0.433 81 E N 0.150 120.292 120.200 -0.097 0.000 2.077 81 E HA -0.170 3.648 4.350 -0.886 0.000 0.193 81 E C 2.165 178.763 176.600 -0.003 0.000 0.989 81 E CA 1.311 57.697 56.400 -0.023 0.000 0.800 81 E CB -0.099 29.618 29.700 0.027 0.000 0.746 81 E HN 0.446 nan 8.360 nan 0.000 0.452 82 I N 0.650 121.215 120.570 -0.009 0.000 2.226 82 I HA -0.248 3.390 4.170 -0.886 0.000 0.245 82 I C 2.563 178.653 176.117 -0.045 0.000 1.100 82 I CA 1.100 62.378 61.300 -0.036 0.000 1.374 82 I CB -0.214 37.745 38.000 -0.069 0.000 1.057 82 I HN 0.050 nan 8.210 nan 0.000 0.413 83 K N 1.571 121.969 120.400 -0.003 0.000 2.097 83 K HA -0.083 3.705 4.320 -0.886 0.000 0.205 83 K C 1.856 178.460 176.600 0.007 0.000 1.050 83 K CA 1.493 57.801 56.287 0.036 0.000 0.938 83 K CB -0.286 32.312 32.500 0.163 0.000 0.718 83 K HN 0.243 nan 8.250 nan 0.000 0.442 84 I N 0.181 120.719 120.570 -0.054 0.000 2.315 84 I HA -0.248 3.390 4.170 -0.886 0.000 0.248 84 I C 1.973 177.925 176.117 -0.275 0.000 1.117 84 I CA 0.894 62.049 61.300 -0.241 0.000 1.404 84 I CB -0.122 37.698 38.000 -0.301 0.000 1.071 84 I HN 0.126 nan 8.210 nan 0.000 0.419 85 L N -0.024 121.077 121.223 -0.203 0.000 2.056 85 L HA -0.234 3.574 4.340 -0.886 0.000 0.207 85 L C 2.643 179.421 176.870 -0.153 0.000 1.078 85 L CA 1.469 56.177 54.840 -0.221 0.000 0.749 85 L CB -0.509 41.510 42.059 -0.067 0.000 0.901 85 L HN 0.288 nan 8.230 nan 0.000 0.433 86 Q N -0.393 119.347 119.800 -0.100 0.000 2.124 86 Q HA -0.172 3.636 4.340 -0.886 0.000 0.202 86 Q C 1.878 177.861 176.000 -0.028 0.000 0.977 86 Q CA 1.303 57.069 55.803 -0.062 0.000 0.850 86 Q CB -0.167 28.538 28.738 -0.055 0.000 0.901 86 Q HN 0.472 nan 8.270 nan 0.000 0.429 87 N N 0.403 119.081 118.700 -0.037 0.000 2.309 87 N HA -0.063 4.145 4.740 -0.886 0.000 0.182 87 N C 1.410 176.958 175.510 0.063 0.000 1.018 87 N CA 0.935 54.016 53.050 0.052 0.000 0.876 87 N CB 0.099 38.566 38.487 -0.033 0.000 0.972 87 N HN 0.240 nan 8.380 nan 0.000 0.434 88 L N -0.702 120.487 121.223 -0.056 0.000 2.554 88 L HA 0.218 4.026 4.340 -0.886 0.000 0.225 88 L C 0.536 177.402 176.870 -0.008 0.000 1.104 88 L CA -0.355 54.477 54.840 -0.012 0.000 0.866 88 L CB 0.216 42.096 42.059 -0.299 0.000 1.047 88 L HN 0.003 nan 8.230 nan 0.000 0.468 89 C N 1.850 121.122 119.300 -0.048 0.000 2.437 89 C HA 0.251 4.179 4.460 -0.886 0.000 0.399 89 C C 1.786 176.755 174.990 -0.034 0.000 1.478 89 C CA 1.211 60.203 59.018 -0.043 0.000 1.538 89 C CB -1.117 26.605 27.740 -0.030 0.000 2.506 89 C HN 0.878 nan 8.230 nan 0.000 0.603 90 G N 4.124 112.881 108.800 -0.072 0.000 2.195 90 G HA2 -0.087 3.341 3.960 -0.886 0.000 0.224 90 G HA3 -0.087 3.341 3.960 -0.886 0.000 0.224 90 G C 0.428 175.182 174.900 -0.244 0.000 0.990 90 G CA 0.172 45.209 45.100 -0.105 0.000 0.639 90 G HN 1.362 nan 8.290 nan 0.000 0.514 91 G N 0.407 108.991 108.800 -0.359 0.000 2.569 91 G HA2 0.537 3.966 3.960 -0.886 0.000 0.249 91 G HA3 0.537 3.966 3.960 -0.886 0.000 0.249 91 G C -2.120 172.482 174.900 -0.495 0.000 1.216 91 G CA -0.762 43.823 45.100 -0.859 0.000 0.845 91 G HN 0.154 nan 8.290 nan 0.000 0.568 92 P HA 0.061 nan 4.420 nan 0.000 0.261 92 P C -0.167 177.042 177.300 -0.153 0.000 1.203 92 P CA 0.095 63.042 63.100 -0.256 0.000 0.767 92 P CB 0.273 31.833 31.700 -0.234 0.000 0.785 93 N N 1.175 119.817 118.700 -0.096 0.000 2.714 93 N HA -0.148 4.060 4.740 -0.886 0.000 0.250 93 N C -0.451 175.067 175.510 0.013 0.000 1.117 93 N CA 0.933 53.958 53.050 -0.042 0.000 0.719 93 N CB -1.282 37.172 38.487 -0.055 0.000 1.081 93 N HN 0.354 nan 8.380 nan 0.000 0.557 94 I N 0.526 121.100 120.570 0.006 0.000 2.359 94 I HA 0.238 3.877 4.170 -0.886 0.000 0.294 94 I C 1.254 177.413 176.117 0.070 0.000 0.987 94 I CA -0.920 60.430 61.300 0.084 0.000 1.225 94 I CB 1.408 39.380 38.000 -0.046 0.000 1.366 94 I HN -0.163 nan 8.210 nan 0.000 0.466 95 V N 7.279 127.289 119.914 0.160 0.000 2.720 95 V HA -0.074 3.514 4.120 -0.886 0.000 0.307 95 V C 0.651 176.820 176.094 0.125 0.000 1.071 95 V CA 0.233 62.599 62.300 0.111 0.000 1.199 95 V CB 0.533 32.393 31.823 0.063 0.000 0.900 95 V HN 0.807 nan 8.190 nan 0.000 0.494 96 K N 6.007 126.499 120.400 0.153 0.000 2.253 96 K HA 0.362 4.150 4.320 -0.886 0.000 0.277 96 K C -0.736 175.998 176.600 0.224 0.000 1.053 96 K CA -0.803 55.567 56.287 0.139 0.000 0.892 96 K CB 1.018 33.567 32.500 0.082 0.000 1.102 96 K HN 0.630 nan 8.250 nan 0.000 0.469 97 L N 6.845 128.145 121.223 0.129 0.000 2.385 97 L HA 0.116 3.925 4.340 -0.886 0.000 0.281 97 L C 0.454 177.269 176.870 -0.092 0.000 1.106 97 L CA 0.342 55.142 54.840 -0.067 0.000 0.856 97 L CB 0.371 42.352 42.059 -0.130 0.000 1.186 97 L HN 0.852 nan 8.230 nan 0.000 0.453 98 L N 2.896 124.050 121.223 -0.115 0.000 2.127 98 L HA 0.191 3.999 4.340 -0.886 0.000 0.203 98 L C 0.480 177.305 176.870 -0.075 0.000 1.080 98 L CA 0.671 55.479 54.840 -0.054 0.000 0.768 98 L CB -0.118 41.940 42.059 -0.002 0.000 0.924 98 L HN 0.652 nan 8.230 nan 0.000 0.444 99 D N -1.715 118.578 120.400 -0.179 0.000 2.639 99 D HA 0.482 4.591 4.640 -0.886 0.000 0.271 99 D C -1.379 174.798 176.300 -0.205 0.000 1.254 99 D CA -0.428 53.493 54.000 -0.133 0.000 0.810 99 D CB 2.692 43.475 40.800 -0.027 0.000 1.351 99 D HN -0.178 nan 8.370 nan 0.000 0.427 100 I N 1.757 122.269 120.570 -0.097 0.000 2.497 100 I HA 0.344 3.982 4.170 -0.886 0.000 0.284 100 I C 0.067 176.284 176.117 0.166 0.000 1.060 100 I CA -0.851 60.422 61.300 -0.045 0.000 1.071 100 I CB 1.730 39.646 38.000 -0.140 0.000 1.216 100 I HN 0.161 nan 8.210 nan 0.000 0.442 101 V N 3.722 123.761 119.914 0.208 0.000 3.181 101 V HA 0.876 4.464 4.120 -0.886 0.000 0.314 101 V C -0.520 175.717 176.094 0.239 0.000 1.173 101 V CA -0.614 61.859 62.300 0.290 0.000 1.052 101 V CB 2.272 34.219 31.823 0.208 0.000 1.123 101 V HN 0.982 nan 8.190 nan 0.000 0.454 102 R N -0.241 120.302 120.500 0.072 0.000 2.855 102 R HA 0.526 4.334 4.340 -0.886 0.000 0.274 102 R C -1.931 174.300 176.300 -0.115 0.000 0.997 102 R CA -0.735 55.296 56.100 -0.116 0.000 0.856 102 R CB 0.929 30.939 30.300 -0.484 0.000 1.378 102 R HN 0.677 nan 8.270 nan 0.000 0.462 103 D N -0.086 120.231 120.400 -0.139 0.000 2.163 103 D HA 0.167 4.276 4.640 -0.886 0.000 0.248 103 D C 0.594 176.804 176.300 -0.151 0.000 1.035 103 D CA -0.467 53.482 54.000 -0.086 0.000 0.872 103 D CB 1.804 42.592 40.800 -0.020 0.000 1.183 103 D HN 0.468 nan 8.370 nan 0.000 0.445 104 Q N 2.162 121.877 119.800 -0.143 0.000 2.152 104 Q HA -0.194 3.614 4.340 -0.886 0.000 0.206 104 Q C 1.241 176.990 176.000 -0.418 0.000 0.985 104 Q CA 1.844 57.468 55.803 -0.298 0.000 0.863 104 Q CB -0.411 28.109 28.738 -0.364 0.000 0.904 104 Q HN 0.659 nan 8.270 nan 0.000 0.422 105 H N -1.285 117.742 119.070 -0.072 0.000 2.337 105 H HA 0.173 4.197 4.556 -0.887 0.000 0.311 105 H C 1.476 176.766 175.328 -0.064 0.000 1.054 105 H CA 1.351 57.364 56.048 -0.059 0.000 1.385 105 H CB 0.495 30.233 29.762 -0.040 0.000 1.437 105 H HN 0.073 nan 8.280 nan 0.000 0.553 106 S N -0.985 114.751 115.700 0.059 0.000 4.471 106 S HA 0.069 4.007 4.470 -0.886 0.000 0.191 106 S C 0.988 175.577 174.600 -0.018 0.000 1.128 106 S CA -0.340 57.865 58.200 0.009 0.000 1.153 106 S CB 0.118 63.336 63.200 0.030 0.000 1.583 106 S HN -0.036 nan 8.310 nan 0.000 0.590 107 K N 4.077 124.475 120.400 -0.004 0.000 2.738 107 K HA -0.015 3.774 4.320 -0.886 0.000 0.204 107 K C 0.734 177.323 176.600 -0.018 0.000 0.978 107 K CA 0.888 57.172 56.287 -0.005 0.000 0.960 107 K CB -2.018 30.485 32.500 0.005 0.000 0.791 107 K HN 0.752 nan 8.250 nan 0.000 0.481 108 T N -3.403 111.117 114.554 -0.058 0.000 0.591 108 T HA -0.258 3.560 4.350 -0.886 0.000 0.768 108 T C -1.933 172.732 174.700 -0.057 0.000 0.989 108 T CA -0.548 61.499 62.100 -0.088 0.000 4.034 108 T CB -2.001 66.841 68.868 -0.042 0.000 2.282 108 T HN 0.107 nan 8.240 nan 0.000 0.399 109 P HA 0.257 nan 4.420 nan 0.000 0.265 109 P C -0.416 176.954 177.300 0.117 0.000 1.151 109 P CA 0.782 63.944 63.100 0.103 0.000 0.755 109 P CB 0.132 31.925 31.700 0.155 0.000 0.756 110 S N 1.919 117.704 115.700 0.142 0.000 2.616 110 S HA 0.383 4.321 4.470 -0.886 0.000 0.276 110 S C -0.959 173.665 174.600 0.040 0.000 1.159 110 S CA -0.618 57.645 58.200 0.104 0.000 1.000 110 S CB 0.345 63.594 63.200 0.081 0.000 1.117 110 S HN 0.197 nan 8.310 nan 0.000 0.464 111 L N 4.423 125.638 121.223 -0.012 0.000 2.309 111 L HA 0.624 4.432 4.340 -0.886 0.000 0.282 111 L C -0.567 176.054 176.870 -0.414 0.000 1.036 111 L CA -0.908 53.781 54.840 -0.253 0.000 0.806 111 L CB 0.990 42.869 42.059 -0.299 0.000 1.220 111 L HN 0.452 nan 8.230 nan 0.000 0.429 112 I N 2.831 123.053 120.570 -0.580 0.000 2.354 112 I HA 0.430 4.068 4.170 -0.886 0.000 0.292 112 I C -0.356 175.425 176.117 -0.560 0.000 0.989 112 I CA -0.206 60.791 61.300 -0.505 0.000 1.188 112 I CB 1.055 38.653 38.000 -0.670 0.000 1.342 112 I HN 0.337 nan 8.210 nan 0.000 0.457 113 F N 2.922 122.861 119.950 -0.019 0.000 2.579 113 F HA 0.373 4.375 4.527 -0.874 0.000 0.324 113 F C 0.733 176.568 175.800 0.059 0.000 1.058 113 F CA -1.014 56.999 58.000 0.022 0.000 0.944 113 F CB 1.071 40.096 39.000 0.041 0.000 1.245 113 F HN 0.492 nan 8.300 nan 0.000 0.477 114 E N 0.544 120.910 120.200 0.276 0.000 2.436 114 E HA -0.039 3.780 4.350 -0.886 0.000 0.262 114 E C -1.164 175.574 176.600 0.230 0.000 1.063 114 E CA -0.438 56.086 56.400 0.206 0.000 0.944 114 E CB 0.544 30.334 29.700 0.149 0.000 0.950 114 E HN 0.589 nan 8.360 nan 0.000 0.444 115 Y N 2.384 122.750 120.300 0.110 0.000 2.497 115 Y HA 0.249 4.272 4.550 -0.880 0.000 0.334 115 Y C -0.754 175.186 175.900 0.067 0.000 1.199 115 Y CA -0.265 57.891 58.100 0.093 0.000 1.425 115 Y CB 0.772 39.282 38.460 0.083 0.000 1.291 115 Y HN 0.317 nan 8.280 nan 0.000 0.562 116 V N 6.447 125.838 119.914 -0.871 0.000 2.588 116 V HA 0.313 3.901 4.120 -0.886 0.000 0.304 116 V C -1.236 174.316 176.094 -0.903 0.000 1.042 116 V CA -1.085 60.830 62.300 -0.642 0.000 0.877 116 V CB 1.894 33.517 31.823 -0.332 0.000 0.996 116 V HN 0.832 nan 8.190 nan 0.000 0.425 117 N N 3.576 121.989 118.700 -0.478 0.000 2.682 117 N HA 0.250 4.458 4.740 -0.886 0.000 0.252 117 N C -0.489 174.966 175.510 -0.093 0.000 1.081 117 N CA -0.711 52.200 53.050 -0.231 0.000 0.844 117 N CB 0.448 38.945 38.487 0.018 0.000 1.167 117 N HN 0.631 nan 8.380 nan 0.000 0.523 118 N N 0.614 119.248 118.700 -0.109 0.000 2.288 118 N HA 0.111 4.320 4.740 -0.886 0.000 0.237 118 N C -0.392 175.090 175.510 -0.047 0.000 1.311 118 N CA 0.028 53.024 53.050 -0.091 0.000 0.909 118 N CB 0.296 38.707 38.487 -0.128 0.000 1.167 118 N HN 0.403 nan 8.380 nan 0.000 0.476 119 T N -0.325 114.196 114.554 -0.057 0.000 3.866 119 T HA 0.021 3.840 4.350 -0.886 0.000 0.241 119 T C -0.910 173.734 174.700 -0.094 0.000 1.017 119 T CA -0.398 61.674 62.100 -0.046 0.000 1.300 119 T CB -0.678 68.182 68.868 -0.014 0.000 0.968 119 T HN 0.702 nan 8.240 nan 0.000 0.595 120 D N 1.622 121.954 120.400 -0.114 0.000 4.755 120 D HA -0.256 3.852 4.640 -0.886 0.000 0.197 120 D C 0.952 177.070 176.300 -0.302 0.000 1.031 120 D CA 0.506 54.384 54.000 -0.203 0.000 1.058 120 D CB -0.665 40.001 40.800 -0.224 0.000 0.992 120 D HN 0.555 nan 8.370 nan 0.000 0.549 121 F N 2.790 122.557 119.950 -0.305 0.000 2.176 121 F HA -0.260 3.754 4.527 -0.855 0.000 0.301 121 F C 1.947 177.410 175.800 -0.561 0.000 1.071 121 F CA 1.542 59.206 58.000 -0.561 0.000 1.289 121 F CB -0.556 37.957 39.000 -0.812 0.000 1.028 121 F HN 0.296 nan 8.300 nan 0.000 0.494 122 K N 0.688 120.437 120.400 -1.084 0.000 2.209 122 K HA -0.060 3.728 4.320 -0.886 0.000 0.204 122 K C 1.923 178.350 176.600 -0.287 0.000 1.048 122 K CA 1.396 57.282 56.287 -0.667 0.000 0.940 122 K CB -0.243 31.840 32.500 -0.695 0.000 0.729 122 K HN 0.346 nan 8.250 nan 0.000 0.451 123 V N 0.572 120.343 119.914 -0.238 0.000 2.992 123 V HA -0.096 3.492 4.120 -0.886 0.000 0.250 123 V C 1.800 177.870 176.094 -0.040 0.000 1.090 123 V CA 0.608 62.843 62.300 -0.108 0.000 1.101 123 V CB 0.011 31.779 31.823 -0.093 0.000 0.743 123 V HN 0.189 nan 8.190 nan 0.000 0.468 124 L N -0.611 120.587 121.223 -0.041 0.000 2.049 124 L HA -0.031 3.777 4.340 -0.886 0.000 0.203 124 L C 2.417 179.382 176.870 0.159 0.000 1.074 124 L CA 2.054 56.913 54.840 0.033 0.000 0.749 124 L CB -0.797 41.276 42.059 0.023 0.000 0.907 124 L HN 0.261 nan 8.230 nan 0.000 0.439 125 Y N 0.403 120.693 120.300 -0.016 0.000 2.181 125 Y HA -0.175 3.835 4.550 -0.900 0.000 0.284 125 Y C -0.209 175.696 175.900 0.007 0.000 1.179 125 Y CA 1.244 59.346 58.100 0.005 0.000 1.179 125 Y CB -2.552 35.949 38.460 0.067 0.000 0.973 125 Y HN 0.335 nan 8.280 nan 0.000 0.519 126 P HA -0.078 nan 4.420 nan 0.000 0.221 126 P C 1.576 178.938 177.300 0.103 0.000 1.150 126 P CA 2.197 65.366 63.100 0.115 0.000 0.800 126 P CB -0.167 31.579 31.700 0.077 0.000 0.787 127 T N -3.997 110.608 114.554 0.085 0.000 3.081 127 T HA 0.099 3.917 4.350 -0.886 0.000 0.255 127 T C 0.747 175.498 174.700 0.085 0.000 1.113 127 T CA 0.036 62.185 62.100 0.081 0.000 1.082 127 T CB -0.858 68.056 68.868 0.077 0.000 0.939 127 T HN -0.074 nan 8.240 nan 0.000 0.506 128 L N 3.576 124.831 121.223 0.053 0.000 2.453 128 L HA 0.275 4.084 4.340 -0.886 0.000 0.272 128 L C 1.228 178.166 176.870 0.114 0.000 1.182 128 L CA -0.516 54.356 54.840 0.055 0.000 0.858 128 L CB 0.363 42.424 42.059 0.003 0.000 1.120 128 L HN 0.359 nan 8.230 nan 0.000 0.474 129 T N -2.391 112.252 114.554 0.148 0.000 2.824 129 T HA 0.072 3.890 4.350 -0.886 0.000 0.277 129 T C 0.770 175.540 174.700 0.116 0.000 0.975 129 T CA -0.659 61.539 62.100 0.163 0.000 0.966 129 T CB 1.414 70.385 68.868 0.171 0.000 1.054 129 T HN 0.623 nan 8.240 nan 0.000 0.533 130 D N -0.758 119.709 120.400 0.113 0.000 2.104 130 D HA -0.201 3.908 4.640 -0.886 0.000 0.194 130 D C 1.574 177.905 176.300 0.052 0.000 0.994 130 D CA 1.526 55.559 54.000 0.055 0.000 0.830 130 D CB -0.506 40.330 40.800 0.059 0.000 0.959 130 D HN 0.668 nan 8.370 nan 0.000 0.452 131 Y N 0.934 121.217 120.300 -0.027 0.000 2.293 131 Y HA -0.089 3.932 4.550 -0.881 0.000 0.291 131 Y C 1.715 177.611 175.900 -0.007 0.000 1.137 131 Y CA 1.639 59.703 58.100 -0.060 0.000 1.202 131 Y CB -0.113 38.305 38.460 -0.070 0.000 0.990 131 Y HN -0.065 nan 8.280 nan 0.000 0.537 132 D N 0.245 120.682 120.400 0.062 0.000 2.117 132 D HA -0.193 3.915 4.640 -0.886 0.000 0.197 132 D C 2.298 178.641 176.300 0.072 0.000 0.987 132 D CA 1.750 55.790 54.000 0.066 0.000 0.829 132 D CB -0.301 40.649 40.800 0.251 0.000 0.961 132 D HN 0.433 nan 8.370 nan 0.000 0.460 133 I N 0.864 121.475 120.570 0.069 0.000 2.179 133 I HA -0.245 3.393 4.170 -0.886 0.000 0.242 133 I C 2.512 178.704 176.117 0.125 0.000 1.088 133 I CA 1.027 62.392 61.300 0.107 0.000 1.357 133 I CB -0.164 37.882 38.000 0.076 0.000 1.051 133 I HN -0.084 nan 8.210 nan 0.000 0.409 134 R N -0.174 120.302 120.500 -0.040 0.000 2.091 134 R HA -0.246 3.563 4.340 -0.886 0.000 0.238 134 R C 2.417 178.671 176.300 -0.076 0.000 1.136 134 R CA 1.976 57.971 56.100 -0.175 0.000 0.959 134 R CB -0.766 29.132 30.300 -0.670 0.000 0.856 134 R HN 0.350 nan 8.270 nan 0.000 0.437 135 Y N 0.515 120.534 120.300 -0.468 0.000 2.145 135 Y HA -0.269 3.754 4.550 -0.877 0.000 0.286 135 Y C 1.843 177.588 175.900 -0.259 0.000 1.145 135 Y CA 1.394 59.202 58.100 -0.486 0.000 1.148 135 Y CB -0.379 37.632 38.460 -0.749 0.000 0.981 135 Y HN -0.023 nan 8.280 nan 0.000 0.507 136 Y N -0.504 119.699 120.300 -0.162 0.000 2.263 136 Y HA -0.184 3.833 4.550 -0.888 0.000 0.292 136 Y C 2.459 178.258 175.900 -0.169 0.000 1.130 136 Y CA 0.847 58.821 58.100 -0.211 0.000 1.179 136 Y CB -0.529 37.899 38.460 -0.054 0.000 0.998 136 Y HN 0.127 nan 8.280 nan 0.000 0.532 137 I N -1.249 119.376 120.570 0.093 0.000 2.315 137 I HA -0.323 3.316 4.170 -0.886 0.000 0.248 137 I C 2.165 178.207 176.117 -0.125 0.000 1.117 137 I CA 1.439 62.772 61.300 0.056 0.000 1.404 137 I CB -1.358 36.773 38.000 0.217 0.000 1.071 137 I HN 0.235 nan 8.210 nan 0.000 0.419 138 Y N 2.220 122.323 120.300 -0.329 0.000 2.224 138 Y HA -0.208 3.814 4.550 -0.880 0.000 0.289 138 Y C 2.540 178.172 175.900 -0.447 0.000 1.146 138 Y CA 1.617 59.348 58.100 -0.616 0.000 1.182 138 Y CB 0.052 38.177 38.460 -0.557 0.000 0.983 138 Y HN 0.140 nan 8.280 nan 0.000 0.524 139 E N -0.184 119.813 120.200 -0.339 0.000 2.106 139 E HA -0.169 3.649 4.350 -0.886 0.000 0.192 139 E C 2.151 178.591 176.600 -0.267 0.000 0.984 139 E CA 0.975 57.174 56.400 -0.335 0.000 0.806 139 E CB -0.513 28.978 29.700 -0.348 0.000 0.750 139 E HN 0.468 nan 8.360 nan 0.000 0.458 140 L N 0.761 121.852 121.223 -0.221 0.000 2.141 140 L HA -0.081 3.727 4.340 -0.886 0.000 0.209 140 L C 2.133 178.856 176.870 -0.245 0.000 1.094 140 L CA 1.226 55.950 54.840 -0.193 0.000 0.763 140 L CB -0.465 41.501 42.059 -0.155 0.000 0.908 140 L HN 0.045 nan 8.230 nan 0.000 0.437 141 L N -0.715 120.308 121.223 -0.334 0.000 2.131 141 L HA -0.222 3.586 4.340 -0.886 0.000 0.210 141 L C 2.493 179.145 176.870 -0.362 0.000 1.092 141 L CA 1.311 55.927 54.840 -0.373 0.000 0.759 141 L CB -0.494 41.238 42.059 -0.545 0.000 0.903 141 L HN 0.275 nan 8.230 nan 0.000 0.435 142 K N -0.141 120.023 120.400 -0.394 0.000 2.097 142 K HA -0.092 3.696 4.320 -0.886 0.000 0.205 142 K C 2.251 178.754 176.600 -0.163 0.000 1.050 142 K CA 1.207 57.317 56.287 -0.294 0.000 0.938 142 K CB -0.210 32.114 32.500 -0.293 0.000 0.718 142 K HN 0.269 nan 8.250 nan 0.000 0.442 143 A N 1.424 124.157 122.820 -0.145 0.000 1.898 143 A HA -0.098 3.691 4.320 -0.886 0.000 0.216 143 A C 2.112 179.668 177.584 -0.047 0.000 1.181 143 A CA 1.169 53.182 52.037 -0.038 0.000 0.620 143 A CB -0.561 18.431 19.000 -0.013 0.000 0.819 143 A HN 0.128 nan 8.150 nan 0.000 0.442 144 L N -0.786 120.315 121.223 -0.204 0.000 2.072 144 L HA -0.144 3.664 4.340 -0.886 0.000 0.205 144 L C 2.372 178.880 176.870 -0.604 0.000 1.079 144 L CA 1.692 56.251 54.840 -0.468 0.000 0.752 144 L CB -0.613 41.168 42.059 -0.463 0.000 0.906 144 L HN 0.441 nan 8.230 nan 0.000 0.436 145 D N -0.704 119.513 120.400 -0.305 0.000 2.178 145 D HA -0.265 3.844 4.640 -0.886 0.000 0.201 145 D C 2.067 178.254 176.300 -0.189 0.000 0.980 145 D CA 1.092 54.986 54.000 -0.177 0.000 0.842 145 D CB 0.011 40.764 40.800 -0.078 0.000 0.948 145 D HN 0.278 nan 8.370 nan 0.000 0.472 146 Y N 0.669 120.831 120.300 -0.230 0.000 2.153 146 Y HA -0.160 3.852 4.550 -0.897 0.000 0.289 146 Y C 2.594 178.374 175.900 -0.199 0.000 1.127 146 Y CA 1.799 59.781 58.100 -0.196 0.000 1.131 146 Y CB -0.736 37.639 38.460 -0.143 0.000 0.995 146 Y HN 0.359 nan 8.280 nan 0.000 0.505 147 C N -0.489 118.732 119.300 -0.133 0.000 2.425 147 C HA -0.150 3.779 4.460 -0.886 0.000 0.277 147 C C 2.437 177.347 174.990 -0.132 0.000 1.280 147 C CA 1.451 60.403 59.018 -0.110 0.000 1.744 147 C CB -1.802 26.067 27.740 0.215 0.000 1.989 147 C HN 0.623 nan 8.230 nan 0.000 0.491 148 H N 2.093 120.979 119.070 -0.306 0.000 2.353 148 H HA -0.106 3.904 4.556 -0.910 0.000 0.300 148 H C 2.691 177.352 175.328 -1.111 0.000 1.090 148 H CA 1.644 57.301 56.048 -0.652 0.000 1.327 148 H CB -0.060 29.343 29.762 -0.599 0.000 1.383 148 H HN 0.730 nan 8.280 nan 0.000 0.508 149 S N 0.636 115.638 115.700 -1.164 0.000 2.442 149 S HA -0.124 3.814 4.470 -0.886 0.000 0.236 149 S C 1.691 175.838 174.600 -0.755 0.000 1.007 149 S CA 0.779 58.016 58.200 -1.606 0.000 0.965 149 S CB 0.057 62.654 63.200 -1.006 0.000 0.773 149 S HN 0.337 nan 8.310 nan 0.000 0.504 150 Q N 0.844 120.310 119.800 -0.556 0.000 2.280 150 Q HA 0.256 4.064 4.340 -0.886 0.000 0.202 150 Q C 1.117 177.142 176.000 0.041 0.000 0.903 150 Q CA 0.507 56.151 55.803 -0.265 0.000 0.948 150 Q CB -0.038 28.511 28.738 -0.316 0.000 1.058 150 Q HN 0.805 nan 8.270 nan 0.000 0.493 151 G N 1.542 110.346 108.800 0.007 0.000 2.246 151 G HA2 -0.263 3.165 3.960 -0.886 0.000 0.273 151 G HA3 -0.263 3.165 3.960 -0.886 0.000 0.273 151 G C -0.008 175.114 174.900 0.371 0.000 1.055 151 G CA 0.175 45.474 45.100 0.331 0.000 0.851 151 G HN 0.349 nan 8.290 nan 0.000 0.500 152 I N -0.290 120.450 120.570 0.283 0.000 2.533 152 I HA 0.481 4.119 4.170 -0.886 0.000 0.290 152 I C 0.428 176.766 176.117 0.370 0.000 1.056 152 I CA -0.938 60.453 61.300 0.152 0.000 1.057 152 I CB 1.861 39.802 38.000 -0.098 0.000 1.240 152 I HN 0.016 nan 8.210 nan 0.000 0.423 153 M N 4.634 124.376 119.600 0.237 0.000 2.300 153 M HA 0.283 4.232 4.480 -0.886 0.000 0.348 153 M C 1.025 177.447 176.300 0.202 0.000 1.151 153 M CA -0.537 54.905 55.300 0.236 0.000 1.046 153 M CB 1.613 34.220 32.600 0.012 0.000 1.647 153 M HN 0.617 nan 8.290 nan 0.000 0.451 154 H N 4.076 123.228 119.070 0.137 0.000 2.343 154 H HA 0.070 4.451 4.556 -0.291 0.000 0.303 154 H C 0.508 175.753 175.328 -0.138 0.000 1.068 154 H CA 1.938 57.923 56.048 -0.105 0.000 1.359 154 H CB 0.529 30.078 29.762 -0.354 0.000 1.402 154 H HN 0.760 nan 8.280 nan 0.000 0.515 155 R N -0.301 120.240 120.500 0.068 0.000 3.994 155 R HA -0.188 3.621 4.340 -0.886 0.000 0.403 155 R C -0.545 175.761 176.300 0.009 0.000 1.126 155 R CA 1.147 57.245 56.100 -0.003 0.000 1.143 155 R CB -1.749 28.517 30.300 -0.057 0.000 1.695 155 R HN 0.353 nan 8.270 nan 0.000 0.555 156 D N 0.102 120.604 120.400 0.169 0.000 3.007 156 D HA 0.157 4.265 4.640 -0.886 0.000 0.363 156 D C -0.751 175.557 176.300 0.014 0.000 1.474 156 D CA -0.164 53.875 54.000 0.065 0.000 0.767 156 D CB 0.813 41.588 40.800 -0.042 0.000 1.227 156 D HN -0.011 nan 8.370 nan 0.000 0.471 157 V N 2.688 122.541 119.914 -0.102 0.000 2.479 157 V HA 0.278 3.866 4.120 -0.886 0.000 0.281 157 V C 0.442 176.253 176.094 -0.472 0.000 1.031 157 V CA 0.533 62.619 62.300 -0.357 0.000 1.038 157 V CB 0.359 32.016 31.823 -0.276 0.000 0.981 157 V HN 0.313 nan 8.190 nan 0.000 0.478 158 K N 4.035 124.075 120.400 -0.601 0.000 2.607 158 K HA 0.489 4.277 4.320 -0.886 0.000 0.287 158 K C -2.946 173.249 176.600 -0.674 0.000 0.996 158 K CA -1.621 54.067 56.287 -0.998 0.000 0.876 158 K CB 1.450 33.390 32.500 -0.933 0.000 1.496 158 K HN 0.050 nan 8.250 nan 0.000 0.415 159 P HA -0.256 nan 4.420 nan 0.000 0.216 159 P C 0.988 177.927 177.300 -0.601 0.000 1.157 159 P CA 1.362 64.023 63.100 -0.732 0.000 0.880 159 P CB -0.100 30.732 31.700 -1.447 0.000 0.791 160 H N -0.722 117.996 119.070 -0.588 0.000 2.457 160 H HA -0.073 3.942 4.556 -0.901 0.000 0.297 160 H C 1.081 176.287 175.328 -0.202 0.000 1.092 160 H CA 1.321 57.236 56.048 -0.221 0.000 1.309 160 H CB -0.277 29.440 29.762 -0.074 0.000 1.382 160 H HN 0.039 nan 8.280 nan 0.000 0.535 161 N N 0.224 118.829 118.700 -0.158 0.000 2.336 161 N HA 0.003 4.212 4.740 -0.886 0.000 0.189 161 N C -0.199 175.150 175.510 -0.268 0.000 1.113 161 N CA 0.160 53.099 53.050 -0.185 0.000 0.858 161 N CB 0.930 39.300 38.487 -0.194 0.000 0.970 161 N HN 0.041 nan 8.380 nan 0.000 0.471 162 V N 2.542 122.291 119.914 -0.275 0.000 2.220 162 V HA 0.261 3.849 4.120 -0.886 0.000 0.265 162 V C 0.152 176.128 176.094 -0.196 0.000 1.078 162 V CA -0.410 61.752 62.300 -0.230 0.000 0.872 162 V CB 0.557 32.254 31.823 -0.209 0.000 1.121 162 V HN 0.085 nan 8.190 nan 0.000 0.460 163 M N 4.880 124.364 119.600 -0.194 0.000 2.227 163 M HA 0.392 4.340 4.480 -0.886 0.000 0.349 163 M C -0.403 175.808 176.300 -0.149 0.000 1.443 163 M CA 0.496 55.686 55.300 -0.184 0.000 1.110 163 M CB 0.507 32.993 32.600 -0.191 0.000 1.773 163 M HN 0.355 nan 8.290 nan 0.000 0.463 164 I N 2.785 123.264 120.570 -0.152 0.000 2.410 164 I HA 0.172 3.810 4.170 -0.886 0.000 0.286 164 I C 0.019 176.084 176.117 -0.086 0.000 1.009 164 I CA -0.617 60.576 61.300 -0.179 0.000 1.111 164 I CB 1.913 39.684 38.000 -0.382 0.000 1.262 164 I HN 0.465 nan 8.210 nan 0.000 0.443 165 D N 5.383 125.778 120.400 -0.007 0.000 2.500 165 D HA 0.042 4.150 4.640 -0.886 0.000 0.219 165 D C 1.096 177.492 176.300 0.160 0.000 1.137 165 D CA -0.059 53.974 54.000 0.056 0.000 0.946 165 D CB 0.396 41.225 40.800 0.048 0.000 1.022 165 D HN 0.482 nan 8.370 nan 0.000 0.518 166 H N 2.802 121.900 119.070 0.046 0.000 2.390 166 H HA -0.143 3.881 4.556 -0.886 0.000 0.298 166 H C 1.590 177.003 175.328 0.142 0.000 1.106 166 H CA 2.194 58.324 56.048 0.136 0.000 1.297 166 H CB 0.317 30.142 29.762 0.104 0.000 1.375 166 H HN 0.569 nan 8.280 nan 0.000 0.509 167 E N -0.049 120.201 120.200 0.083 0.000 2.085 167 E HA -0.150 3.668 4.350 -0.886 0.000 0.194 167 E C 1.340 177.943 176.600 0.006 0.000 0.994 167 E CA 1.456 57.856 56.400 -0.001 0.000 0.801 167 E CB -0.072 29.651 29.700 0.039 0.000 0.743 167 E HN 0.545 nan 8.360 nan 0.000 0.453 168 L N -0.085 121.177 121.223 0.065 0.000 2.667 168 L HA 0.270 4.079 4.340 -0.886 0.000 0.232 168 L C 0.408 177.355 176.870 0.128 0.000 1.138 168 L CA -0.208 54.676 54.840 0.074 0.000 0.921 168 L CB 0.166 42.272 42.059 0.079 0.000 1.180 168 L HN 0.065 nan 8.230 nan 0.000 0.487 169 R N 1.360 121.985 120.500 0.208 0.000 3.322 169 R HA -0.197 3.612 4.340 -0.886 0.000 0.253 169 R C 0.175 176.747 176.300 0.454 0.000 0.987 169 R CA 0.739 57.085 56.100 0.409 0.000 0.666 169 R CB -1.237 29.159 30.300 0.160 0.000 1.072 169 R HN 0.290 nan 8.270 nan 0.000 0.447 170 K N 1.130 121.729 120.400 0.333 0.000 2.221 170 K HA 0.510 4.298 4.320 -0.886 0.000 0.258 170 K C -0.956 175.751 176.600 0.178 0.000 0.944 170 K CA -0.676 55.746 56.287 0.225 0.000 0.823 170 K CB 1.158 33.732 32.500 0.123 0.000 1.113 170 K HN 0.145 nan 8.250 nan 0.000 0.431 171 L N 3.946 125.248 121.223 0.132 0.000 2.385 171 L HA 0.585 4.393 4.340 -0.886 0.000 0.273 171 L C -1.312 175.555 176.870 -0.005 0.000 0.990 171 L CA -0.624 54.243 54.840 0.045 0.000 0.821 171 L CB 1.395 43.499 42.059 0.076 0.000 1.279 171 L HN 0.622 nan 8.230 nan 0.000 0.412 172 R N 4.678 125.153 120.500 -0.042 0.000 2.538 172 R HA 0.434 4.242 4.340 -0.886 0.000 0.292 172 R C -1.513 174.752 176.300 -0.058 0.000 1.008 172 R CA -0.865 55.215 56.100 -0.033 0.000 0.896 172 R CB 2.019 32.298 30.300 -0.036 0.000 1.187 172 R HN 0.515 nan 8.270 nan 0.000 0.440 173 L N 5.674 126.893 121.223 -0.006 0.000 2.283 173 L HA 0.427 4.235 4.340 -0.886 0.000 0.287 173 L C 0.034 176.935 176.870 0.050 0.000 1.073 173 L CA -0.128 54.670 54.840 -0.071 0.000 0.822 173 L CB 0.042 42.065 42.059 -0.060 0.000 1.186 173 L HN 0.633 nan 8.230 nan 0.000 0.436 174 I N 0.674 121.180 120.570 -0.106 0.000 3.474 174 I HA 0.607 4.245 4.170 -0.886 0.000 0.294 174 I C -0.286 175.719 176.117 -0.187 0.000 1.185 174 I CA -0.982 60.269 61.300 -0.081 0.000 1.003 174 I CB 1.045 38.948 38.000 -0.161 0.000 1.327 174 I HN 0.543 nan 8.210 nan 0.000 0.541 175 D N 1.443 121.765 120.400 -0.129 0.000 3.508 175 D HA -0.219 3.889 4.640 -0.886 0.000 0.232 175 D C -0.934 175.198 176.300 -0.279 0.000 1.131 175 D CA 0.728 54.655 54.000 -0.122 0.000 1.040 175 D CB -0.488 40.255 40.800 -0.095 0.000 0.879 175 D HN 0.658 nan 8.370 nan 0.000 0.407 176 W N 1.759 122.980 121.300 -0.132 0.000 3.305 176 W HA 0.463 4.722 4.660 -0.669 0.000 0.392 176 W C 2.136 178.516 176.519 -0.232 0.000 1.121 176 W CA 0.041 57.238 57.345 -0.247 0.000 1.909 176 W CB 0.096 29.469 29.460 -0.144 0.000 1.065 176 W HN 0.463 nan 8.180 nan 0.000 0.714 177 G N 0.134 108.883 108.800 -0.083 0.000 2.470 177 G HA2 -0.184 3.244 3.960 -0.886 0.000 0.220 177 G HA3 -0.184 3.244 3.960 -0.886 0.000 0.220 177 G C 1.223 175.994 174.900 -0.214 0.000 1.121 177 G CA 0.623 45.646 45.100 -0.129 0.000 0.766 177 G HN 0.315 nan 8.290 nan 0.000 0.553 178 L N 0.290 121.361 121.223 -0.253 0.000 2.693 178 L HA 0.399 4.207 4.340 -0.886 0.000 0.235 178 L C 1.629 178.380 176.870 -0.197 0.000 1.127 178 L CA -0.484 54.221 54.840 -0.225 0.000 0.914 178 L CB 0.212 42.147 42.059 -0.207 0.000 1.193 178 L HN 0.198 nan 8.230 nan 0.000 0.502 179 A N 0.444 123.135 122.820 -0.215 0.000 2.406 179 A HA 0.364 4.152 4.320 -0.886 0.000 0.243 179 A C 0.136 177.662 177.584 -0.097 0.000 1.082 179 A CA 0.343 52.303 52.037 -0.128 0.000 0.786 179 A CB 0.486 19.517 19.000 0.051 0.000 1.029 179 A HN 0.161 nan 8.150 nan 0.000 0.495 180 E N -0.618 119.533 120.200 -0.081 0.000 2.412 180 E HA 0.465 4.283 4.350 -0.886 0.000 0.279 180 E C -1.673 174.914 176.600 -0.022 0.000 0.984 180 E CA -0.403 55.993 56.400 -0.005 0.000 0.788 180 E CB 1.365 31.091 29.700 0.043 0.000 1.277 180 E HN 0.428 nan 8.360 nan 0.000 0.455 181 F N 1.315 121.373 119.950 0.180 0.000 2.412 181 F HA 0.200 4.207 4.527 -0.867 0.000 0.348 181 F C 0.478 176.295 175.800 0.028 0.000 1.102 181 F CA -0.392 57.692 58.000 0.141 0.000 1.196 181 F CB 0.403 39.537 39.000 0.224 0.000 1.144 181 F HN 0.297 nan 8.300 nan 0.000 0.541 182 Y N 4.201 124.482 120.300 -0.033 0.000 2.316 182 Y HA 0.306 4.325 4.550 -0.885 0.000 0.331 182 Y C -0.554 175.160 175.900 -0.309 0.000 1.083 182 Y CA -0.570 57.426 58.100 -0.173 0.000 1.206 182 Y CB 0.150 38.328 38.460 -0.470 0.000 1.195 182 Y HN 0.442 nan 8.280 nan 0.000 0.497 183 H N 6.483 125.076 119.070 -0.796 0.000 2.689 183 H HA 0.265 4.290 4.556 -0.884 0.000 0.346 183 H C -2.598 172.173 175.328 -0.929 0.000 1.037 183 H CA -2.077 53.548 56.048 -0.705 0.000 1.234 183 H CB 1.766 31.283 29.762 -0.408 0.000 1.572 183 H HN 0.523 nan 8.280 nan 0.000 0.524 184 P HA -0.029 nan 4.420 nan 0.000 0.261 184 P C 1.069 178.279 177.300 -0.149 0.000 1.183 184 P CA 1.347 64.303 63.100 -0.239 0.000 0.761 184 P CB 0.365 32.034 31.700 -0.052 0.000 0.785 185 G N 2.005 110.774 108.800 -0.052 0.000 2.189 185 G HA2 -0.331 3.097 3.960 -0.886 0.000 0.267 185 G HA3 -0.331 3.097 3.960 -0.886 0.000 0.267 185 G C 0.349 175.165 174.900 -0.139 0.000 0.975 185 G CA 0.214 45.283 45.100 -0.052 0.000 0.644 185 G HN 0.670 nan 8.290 nan 0.000 0.537 186 K N 1.113 121.369 120.400 -0.240 0.000 2.326 186 K HA 0.342 4.130 4.320 -0.886 0.000 0.275 186 K C 0.052 176.338 176.600 -0.524 0.000 1.018 186 K CA -0.143 55.887 56.287 -0.428 0.000 0.962 186 K CB 0.220 32.347 32.500 -0.622 0.000 0.953 186 K HN 0.375 nan 8.250 nan 0.000 0.475 187 E N 3.310 123.224 120.200 -0.477 0.000 2.089 187 E HA 0.108 3.926 4.350 -0.886 0.000 0.284 187 E C -1.133 175.185 176.600 -0.471 0.000 1.023 187 E CA -0.369 55.817 56.400 -0.357 0.000 0.819 187 E CB 0.620 30.204 29.700 -0.192 0.000 1.076 187 E HN 0.374 nan 8.360 nan 0.000 0.396 188 Y N 1.293 121.440 120.300 -0.256 0.000 2.458 188 Y HA 0.137 4.167 4.550 -0.867 0.000 0.322 188 Y C 0.886 176.764 175.900 -0.038 0.000 1.259 188 Y CA -0.963 57.013 58.100 -0.208 0.000 1.302 188 Y CB 0.656 38.825 38.460 -0.485 0.000 1.314 188 Y HN 0.413 nan 8.280 nan 0.000 0.509 189 N N 0.551 119.391 118.700 0.233 0.000 2.497 189 N HA 0.029 4.237 4.740 -0.886 0.000 0.268 189 N C 0.450 176.123 175.510 0.272 0.000 1.171 189 N CA 0.043 53.206 53.050 0.188 0.000 0.948 189 N CB 1.419 39.999 38.487 0.155 0.000 1.069 189 N HN 0.592 nan 8.380 nan 0.000 0.460 190 V N 1.414 121.449 119.914 0.202 0.000 3.608 190 V HA 0.340 3.928 4.120 -0.886 0.000 0.269 190 V C 0.917 177.051 176.094 0.067 0.000 1.245 190 V CA 0.365 62.768 62.300 0.172 0.000 1.138 190 V CB -0.433 31.458 31.823 0.113 0.000 0.841 190 V HN 0.340 nan 8.190 nan 0.000 0.451 191 R N 2.183 122.724 120.500 0.069 0.000 4.164 191 R HA 0.479 4.287 4.340 -0.886 0.000 0.195 191 R C -0.330 175.991 176.300 0.036 0.000 1.712 191 R CA 0.272 56.394 56.100 0.037 0.000 1.457 191 R CB -0.294 30.032 30.300 0.043 0.000 1.387 191 R HN 0.686 nan 8.270 nan 0.000 0.785 192 V N -2.378 117.542 119.914 0.010 0.000 3.141 192 V HA 0.977 4.565 4.120 -0.886 0.000 0.312 192 V C 0.129 176.208 176.094 -0.025 0.000 1.157 192 V CA -0.961 61.335 62.300 -0.007 0.000 1.041 192 V CB 1.533 33.353 31.823 -0.006 0.000 1.071 192 V HN 0.592 nan 8.190 nan 0.000 0.441 193 A N 1.184 123.992 122.820 -0.019 0.000 6.643 193 A HA 0.183 3.972 4.320 -0.886 0.000 0.230 193 A C 0.248 177.847 177.584 0.025 0.000 2.273 193 A CA 0.408 52.453 52.037 0.013 0.000 0.690 193 A CB -2.244 16.779 19.000 0.038 0.000 0.908 193 A HN 2.797 nan 8.150 nan 0.000 0.366 194 S N -0.575 115.174 115.700 0.082 0.000 2.549 194 S HA 0.691 4.629 4.470 -0.886 0.000 0.297 194 S C 0.956 175.558 174.600 0.003 0.000 1.115 194 S CA 0.349 58.578 58.200 0.047 0.000 1.059 194 S CB 1.844 65.116 63.200 0.119 0.000 1.046 194 S HN 1.300 nan 8.310 nan 0.000 0.506 195 R N 0.436 120.815 120.500 -0.202 0.000 2.191 195 R HA -0.247 3.562 4.340 -0.886 0.000 0.248 195 R C 1.106 177.282 176.300 -0.206 0.000 1.127 195 R CA 2.433 58.359 56.100 -0.290 0.000 0.943 195 R CB -0.800 29.195 30.300 -0.509 0.000 0.891 195 R HN 0.867 nan 8.270 nan 0.000 0.439 196 Y N -1.258 119.057 120.300 0.025 0.000 2.574 196 Y HA -0.079 3.937 4.550 -0.891 0.000 0.294 196 Y C 1.179 176.846 175.900 -0.389 0.000 1.142 196 Y CA 0.566 58.552 58.100 -0.190 0.000 1.314 196 Y CB -0.125 38.112 38.460 -0.371 0.000 0.991 196 Y HN 0.082 nan 8.280 nan 0.000 0.555 197 F N -0.460 119.648 119.950 0.263 0.000 2.683 197 F HA 0.272 4.305 4.527 -0.823 0.000 0.306 197 F C 0.562 176.517 175.800 0.257 0.000 1.102 197 F CA -0.963 57.209 58.000 0.286 0.000 1.244 197 F CB 0.086 39.184 39.000 0.164 0.000 1.029 197 F HN -0.335 nan 8.300 nan 0.000 0.545 198 K N 1.225 121.762 120.400 0.228 0.000 2.322 198 K HA 0.373 4.162 4.320 -0.886 0.000 0.283 198 K C 0.780 177.288 176.600 -0.154 0.000 1.042 198 K CA -0.266 56.042 56.287 0.034 0.000 0.958 198 K CB 0.837 33.310 32.500 -0.045 0.000 0.984 198 K HN 0.239 nan 8.250 nan 0.000 0.473 199 G N 3.184 111.764 108.800 -0.367 0.000 2.539 199 G HA2 0.096 3.524 3.960 -0.886 0.000 0.258 199 G HA3 0.096 3.524 3.960 -0.886 0.000 0.258 199 G C -1.773 172.675 174.900 -0.752 0.000 1.202 199 G CA -1.349 43.175 45.100 -0.960 0.000 0.851 199 G HN 0.350 nan 8.290 nan 0.000 0.556 200 P HA -0.167 nan 4.420 nan 0.000 0.216 200 P C 1.918 179.116 177.300 -0.171 0.000 1.150 200 P CA 1.574 64.413 63.100 -0.435 0.000 0.843 200 P CB 0.195 31.662 31.700 -0.387 0.000 0.787 201 E N 0.354 120.446 120.200 -0.179 0.000 2.097 201 E HA -0.192 3.627 4.350 -0.886 0.000 0.196 201 E C 1.918 178.466 176.600 -0.087 0.000 1.000 201 E CA 1.392 57.752 56.400 -0.067 0.000 0.804 201 E CB -1.464 28.128 29.700 -0.180 0.000 0.740 201 E HN 0.301 nan 8.360 nan 0.000 0.454 202 L N 0.272 121.388 121.223 -0.179 0.000 2.217 202 L HA -0.022 3.786 4.340 -0.886 0.000 0.211 202 L C 2.709 179.535 176.870 -0.073 0.000 1.107 202 L CA 0.560 55.324 54.840 -0.127 0.000 0.783 202 L CB -0.363 41.580 42.059 -0.193 0.000 0.919 202 L HN 0.057 nan 8.230 nan 0.000 0.442 203 L N -0.287 120.883 121.223 -0.089 0.000 2.313 203 L HA -0.042 3.766 4.340 -0.886 0.000 0.214 203 L C 1.854 178.732 176.870 0.012 0.000 1.119 203 L CA 0.409 55.225 54.840 -0.041 0.000 0.809 203 L CB -0.127 41.894 42.059 -0.062 0.000 0.933 203 L HN 0.232 nan 8.230 nan 0.000 0.449 204 V N -5.476 114.444 119.914 0.010 0.000 3.319 204 V HA 0.256 3.845 4.120 -0.886 0.000 0.317 204 V C -0.021 176.080 176.094 0.012 0.000 1.411 204 V CA -0.378 61.935 62.300 0.022 0.000 1.112 204 V CB -0.064 31.773 31.823 0.023 0.000 1.031 204 V HN 0.321 nan 8.190 nan 0.000 0.448 205 D N 0.564 120.974 120.400 0.017 0.000 2.746 205 D HA -0.187 3.921 4.640 -0.886 0.000 0.236 205 D C -0.104 176.210 176.300 0.024 0.000 1.129 205 D CA 1.144 55.160 54.000 0.027 0.000 0.691 205 D CB -1.060 39.755 40.800 0.026 0.000 1.077 205 D HN 0.632 nan 8.370 nan 0.000 0.432 206 L N 1.002 122.235 121.223 0.018 0.000 2.302 206 L HA 0.121 3.929 4.340 -0.886 0.000 0.285 206 L C 1.613 178.534 176.870 0.085 0.000 1.090 206 L CA -0.222 54.617 54.840 -0.002 0.000 0.866 206 L CB 0.418 42.426 42.059 -0.085 0.000 1.244 206 L HN -0.017 nan 8.230 nan 0.000 0.435 207 Q N 1.053 120.896 119.800 0.071 0.000 2.245 207 Q HA -0.072 3.736 4.340 -0.886 0.000 0.201 207 Q C -0.037 175.936 176.000 -0.044 0.000 0.955 207 Q CA 0.867 56.715 55.803 0.075 0.000 0.870 207 Q CB 0.220 28.967 28.738 0.015 0.000 0.945 207 Q HN 0.755 nan 8.270 nan 0.000 0.461 208 D N 0.405 120.793 120.400 -0.020 0.000 2.896 208 D HA -0.002 4.106 4.640 -0.886 0.000 0.240 208 D C -0.124 176.198 176.300 0.036 0.000 1.193 208 D CA -0.369 53.621 54.000 -0.017 0.000 0.983 208 D CB -0.788 40.029 40.800 0.028 0.000 1.074 208 D HN 0.166 nan 8.370 nan 0.000 0.496 209 Y N -0.118 120.210 120.300 0.046 0.000 2.356 209 Y HA 0.551 4.573 4.550 -0.881 0.000 0.341 209 Y C 0.237 176.113 175.900 -0.040 0.000 1.343 209 Y CA -1.028 56.991 58.100 -0.135 0.000 1.570 209 Y CB 0.354 38.688 38.460 -0.211 0.000 1.558 209 Y HN 0.101 nan 8.280 nan 0.000 0.557 210 D N -2.918 117.554 120.400 0.120 0.000 3.158 210 D HA 0.167 4.275 4.640 -0.886 0.000 0.314 210 D C 0.293 176.414 176.300 -0.299 0.000 1.308 210 D CA -0.676 53.142 54.000 -0.304 0.000 1.001 210 D CB -0.127 40.282 40.800 -0.653 0.000 1.389 210 D HN 0.368 nan 8.370 nan 0.000 0.595 211 Y N 0.355 120.426 120.300 -0.382 0.000 2.256 211 Y HA -0.112 3.896 4.550 -0.904 0.000 0.288 211 Y C 2.642 178.362 175.900 -0.299 0.000 1.155 211 Y CA 1.528 59.294 58.100 -0.556 0.000 1.203 211 Y CB -0.997 36.917 38.460 -0.909 0.000 0.980 211 Y HN 0.411 nan 8.280 nan 0.000 0.530 212 S N 0.131 115.847 115.700 0.027 0.000 2.465 212 S HA -0.213 3.725 4.470 -0.886 0.000 0.241 212 S C 1.934 176.601 174.600 0.112 0.000 1.000 212 S CA 1.153 59.418 58.200 0.109 0.000 0.964 212 S CB -0.864 62.436 63.200 0.167 0.000 0.763 212 S HN 0.459 nan 8.310 nan 0.000 0.512 213 L N 2.405 123.648 121.223 0.033 0.000 2.046 213 L HA -0.064 3.744 4.340 -0.886 0.000 0.208 213 L C 1.610 178.539 176.870 0.097 0.000 1.077 213 L CA 2.106 56.939 54.840 -0.012 0.000 0.747 213 L CB -0.903 41.026 42.059 -0.217 0.000 0.896 213 L HN 0.080 nan 8.230 nan 0.000 0.432 214 D N -0.617 119.855 120.400 0.120 0.000 2.218 214 D HA -0.154 3.954 4.640 -0.886 0.000 0.204 214 D C 2.129 178.516 176.300 0.145 0.000 0.976 214 D CA 1.125 55.220 54.000 0.158 0.000 0.853 214 D CB -0.081 40.887 40.800 0.280 0.000 0.939 214 D HN 0.370 nan 8.370 nan 0.000 0.481 215 M N -0.700 119.000 119.600 0.166 0.000 2.319 215 M HA -0.084 3.865 4.480 -0.886 0.000 0.265 215 M C 2.011 178.356 176.300 0.075 0.000 1.068 215 M CA 0.549 55.909 55.300 0.100 0.000 1.118 215 M CB -0.838 31.824 32.600 0.103 0.000 1.395 215 M HN 0.303 nan 8.290 nan 0.000 0.435 216 W N 0.957 122.260 121.300 0.006 0.000 2.409 216 W HA -0.073 4.039 4.660 -0.912 0.000 0.299 216 W C 1.868 178.431 176.519 0.073 0.000 1.203 216 W CA 1.320 58.675 57.345 0.017 0.000 1.298 216 W CB -0.379 29.085 29.460 0.008 0.000 1.127 216 W HN 0.163 nan 8.180 nan 0.000 0.528 217 S N 1.595 117.481 115.700 0.310 0.000 2.368 217 S HA -0.234 3.705 4.470 -0.886 0.000 0.225 217 S C 1.765 176.441 174.600 0.128 0.000 1.030 217 S CA 1.623 60.004 58.200 0.301 0.000 0.999 217 S CB -0.893 62.434 63.200 0.211 0.000 0.844 217 S HN 0.267 nan 8.310 nan 0.000 0.459 218 L N 2.274 123.504 121.223 0.011 0.000 2.042 218 L HA -0.011 3.798 4.340 -0.886 0.000 0.210 218 L C 2.236 179.052 176.870 -0.089 0.000 1.076 218 L CA 2.172 56.982 54.840 -0.050 0.000 0.749 218 L CB -1.409 40.609 42.059 -0.069 0.000 0.893 218 L HN 0.298 nan 8.230 nan 0.000 0.432 219 G N -1.310 107.361 108.800 -0.215 0.000 2.442 219 G HA2 -0.276 3.153 3.960 -0.886 0.000 0.219 219 G HA3 -0.276 3.153 3.960 -0.886 0.000 0.219 219 G C 1.565 176.264 174.900 -0.334 0.000 1.141 219 G CA 1.050 45.931 45.100 -0.366 0.000 0.763 219 G HN 0.558 nan 8.290 nan 0.000 0.554 220 C N 0.243 119.398 119.300 -0.242 0.000 2.440 220 C HA 0.103 4.031 4.460 -0.886 0.000 0.278 220 C C 2.957 177.970 174.990 0.038 0.000 1.295 220 C CA 0.843 59.797 59.018 -0.107 0.000 1.738 220 C CB -0.816 26.996 27.740 0.119 0.000 1.987 220 C HN 0.458 nan 8.230 nan 0.000 0.492 221 M N -0.463 119.257 119.600 0.200 0.000 2.086 221 M HA -0.118 3.830 4.480 -0.886 0.000 0.261 221 M C 2.114 178.423 176.300 0.014 0.000 1.067 221 M CA 1.852 57.266 55.300 0.189 0.000 1.116 221 M CB -0.568 32.075 32.600 0.073 0.000 1.348 221 M HN 0.405 nan 8.290 nan 0.000 0.407 222 F N 1.229 121.050 119.950 -0.215 0.000 2.069 222 F HA -0.214 3.778 4.527 -0.893 0.000 0.298 222 F C 2.419 177.942 175.800 -0.462 0.000 1.113 222 F CA 1.666 59.481 58.000 -0.309 0.000 1.214 222 F CB -0.743 38.062 39.000 -0.325 0.000 0.978 222 F HN 0.085 nan 8.300 nan 0.000 0.474 223 A N 0.191 122.613 122.820 -0.664 0.000 1.908 223 A HA -0.108 3.680 4.320 -0.886 0.000 0.218 223 A C 2.529 179.734 177.584 -0.631 0.000 1.181 223 A CA 1.845 53.293 52.037 -0.982 0.000 0.627 223 A CB -1.835 16.289 19.000 -1.459 0.000 0.818 223 A HN 0.530 nan 8.150 nan 0.000 0.445 224 G N -0.882 107.717 108.800 -0.334 0.000 2.422 224 G HA2 -0.208 3.220 3.960 -0.886 0.000 0.218 224 G HA3 -0.208 3.220 3.960 -0.886 0.000 0.218 224 G C 1.634 176.476 174.900 -0.096 0.000 1.146 224 G CA 1.265 46.328 45.100 -0.061 0.000 0.769 224 G HN 0.492 nan 8.290 nan 0.000 0.547 225 M N 0.321 119.773 119.600 -0.247 0.000 2.134 225 M HA 0.125 4.073 4.480 -0.886 0.000 0.262 225 M C 2.614 178.680 176.300 -0.391 0.000 1.076 225 M CA 1.234 56.356 55.300 -0.296 0.000 1.143 225 M CB -0.327 32.036 32.600 -0.395 0.000 1.346 225 M HN 0.411 nan 8.290 nan 0.000 0.421 226 I N -2.611 117.539 120.570 -0.700 0.000 2.546 226 I HA -0.142 3.497 4.170 -0.886 0.000 0.255 226 I C 1.215 176.980 176.117 -0.588 0.000 1.163 226 I CA 1.400 62.237 61.300 -0.772 0.000 1.457 226 I CB -0.343 36.930 38.000 -1.211 0.000 1.092 226 I HN 0.058 nan 8.210 nan 0.000 0.434 227 F N 1.676 121.451 119.950 -0.291 0.000 2.727 227 F HA 0.368 4.363 4.527 -0.887 0.000 0.302 227 F C 0.743 176.514 175.800 -0.049 0.000 1.097 227 F CA -0.583 57.342 58.000 -0.126 0.000 1.330 227 F CB -0.195 38.761 39.000 -0.073 0.000 1.084 227 F HN 0.005 nan 8.300 nan 0.000 0.578 228 R N 0.927 121.467 120.500 0.067 0.000 3.422 228 R HA -0.240 3.568 4.340 -0.886 0.000 0.267 228 R C 0.018 176.373 176.300 0.091 0.000 1.074 228 R CA 0.368 56.512 56.100 0.074 0.000 0.718 228 R CB -2.149 28.197 30.300 0.077 0.000 1.157 228 R HN 0.379 nan 8.270 nan 0.000 0.440 229 K N 1.338 121.803 120.400 0.108 0.000 2.679 229 K HA 0.060 3.848 4.320 -0.886 0.000 0.188 229 K C 1.261 177.885 176.600 0.040 0.000 1.055 229 K CA -0.408 55.915 56.287 0.061 0.000 1.006 229 K CB 0.667 33.214 32.500 0.078 0.000 1.317 229 K HN 0.048 nan 8.250 nan 0.000 0.584 230 E N 0.770 120.991 120.200 0.036 0.000 2.146 230 E HA -0.198 3.620 4.350 -0.886 0.000 0.241 230 E C -1.633 174.973 176.600 0.009 0.000 0.937 230 E CA 1.036 57.480 56.400 0.072 0.000 0.916 230 E CB -2.346 27.379 29.700 0.041 0.000 0.884 230 E HN 0.358 nan 8.360 nan 0.000 0.561 231 P HA 0.064 nan 4.420 nan 0.000 0.274 231 P C -0.087 177.088 177.300 -0.208 0.000 1.291 231 P CA -0.054 62.901 63.100 -0.242 0.000 0.815 231 P CB -0.111 31.228 31.700 -0.602 0.000 0.897 232 F N 3.834 123.598 119.950 -0.309 0.000 2.134 232 F HA 0.001 3.995 4.527 -0.889 0.000 0.299 232 F C 0.439 175.961 175.800 -0.463 0.000 1.097 232 F CA 1.346 59.070 58.000 -0.461 0.000 1.264 232 F CB -0.010 38.592 39.000 -0.663 0.000 1.001 232 F HN 0.094 nan 8.300 nan 0.000 0.479 233 F N 0.330 120.223 119.950 -0.094 0.000 2.311 233 F HA 0.206 4.195 4.527 -0.896 0.000 0.371 233 F C -0.836 174.973 175.800 0.014 0.000 1.083 233 F CA -1.153 56.812 58.000 -0.059 0.000 1.113 233 F CB -0.159 38.911 39.000 0.116 0.000 1.349 233 F HN -0.191 nan 8.300 nan 0.000 0.470 234 Y N 2.907 123.170 120.300 -0.061 0.000 2.751 234 Y HA 0.608 4.624 4.550 -0.891 0.000 0.333 234 Y C 0.415 176.321 175.900 0.009 0.000 1.122 234 Y CA -1.212 56.769 58.100 -0.198 0.000 1.367 234 Y CB 0.303 38.565 38.460 -0.332 0.000 1.242 234 Y HN 0.550 nan 8.280 nan 0.000 0.505 235 G N 2.318 111.149 108.800 0.051 0.000 2.477 235 G HA2 0.201 3.629 3.960 -0.886 0.000 0.304 235 G HA3 0.201 3.629 3.960 -0.886 0.000 0.304 235 G C -0.223 174.571 174.900 -0.177 0.000 1.175 235 G CA -0.418 44.693 45.100 0.018 0.000 0.907 235 G HN 0.751 nan 8.290 nan 0.000 0.509 236 H N -1.112 117.878 119.070 -0.134 0.000 2.595 236 H HA 0.220 4.246 4.556 -0.885 0.000 0.265 236 H C -0.057 175.232 175.328 -0.065 0.000 0.953 236 H CA 0.770 56.740 56.048 -0.130 0.000 1.197 236 H CB 0.584 30.283 29.762 -0.105 0.000 1.438 236 H HN 0.713 nan 8.280 nan 0.000 0.531 237 D N -2.908 117.530 120.400 0.063 0.000 2.692 237 D HA 0.099 4.207 4.640 -0.886 0.000 0.303 237 D C 0.296 176.584 176.300 -0.020 0.000 1.278 237 D CA -0.779 53.222 54.000 0.001 0.000 0.852 237 D CB 0.295 41.099 40.800 0.006 0.000 1.375 237 D HN -0.291 nan 8.370 nan 0.000 0.453 238 N N -0.822 117.826 118.700 -0.086 0.000 2.149 238 N HA -0.150 4.058 4.740 -0.886 0.000 0.188 238 N C 1.194 176.690 175.510 -0.023 0.000 1.019 238 N CA 1.183 54.174 53.050 -0.098 0.000 0.857 238 N CB -0.434 37.949 38.487 -0.175 0.000 0.997 238 N HN 0.423 nan 8.380 nan 0.000 0.426 239 H N 0.140 119.208 119.070 -0.004 0.000 2.363 239 H HA -0.036 3.989 4.556 -0.886 0.000 0.301 239 H C 1.312 176.644 175.328 0.006 0.000 1.074 239 H CA 0.953 57.000 56.048 -0.002 0.000 1.354 239 H CB -0.456 29.305 29.762 -0.001 0.000 1.397 239 H HN 0.266 nan 8.280 nan 0.000 0.516 240 D N 0.050 120.538 120.400 0.146 0.000 2.312 240 D HA -0.112 3.996 4.640 -0.886 0.000 0.211 240 D C 2.193 178.544 176.300 0.086 0.000 0.964 240 D CA 0.403 54.463 54.000 0.100 0.000 0.877 240 D CB 0.265 41.128 40.800 0.105 0.000 0.924 240 D HN 0.120 nan 8.370 nan 0.000 0.515 241 Q N -0.184 119.660 119.800 0.073 0.000 2.079 241 Q HA -0.043 3.765 4.340 -0.886 0.000 0.200 241 Q C 1.881 177.890 176.000 0.016 0.000 0.974 241 Q CA 0.930 56.768 55.803 0.058 0.000 0.840 241 Q CB -0.476 28.283 28.738 0.034 0.000 0.898 241 Q HN 0.383 nan 8.270 nan 0.000 0.430 242 L N -0.621 120.615 121.223 0.022 0.000 2.093 242 L HA -0.062 3.746 4.340 -0.886 0.000 0.208 242 L C 1.971 178.854 176.870 0.020 0.000 1.085 242 L CA 1.296 56.141 54.840 0.008 0.000 0.755 242 L CB -0.504 41.576 42.059 0.035 0.000 0.904 242 L HN 0.125 nan 8.230 nan 0.000 0.435 243 V N -0.297 119.637 119.914 0.033 0.000 2.295 243 V HA -0.249 3.339 4.120 -0.886 0.000 0.246 243 V C 2.675 178.758 176.094 -0.019 0.000 1.049 243 V CA 1.621 63.934 62.300 0.022 0.000 1.024 243 V CB -0.792 31.051 31.823 0.032 0.000 0.648 243 V HN 0.383 nan 8.190 nan 0.000 0.447 244 K N -0.063 120.342 120.400 0.010 0.000 2.097 244 K HA -0.047 3.741 4.320 -0.886 0.000 0.206 244 K C 2.006 178.618 176.600 0.020 0.000 1.049 244 K CA 1.465 57.775 56.287 0.038 0.000 0.933 244 K CB -0.552 32.018 32.500 0.117 0.000 0.717 244 K HN 0.438 nan 8.250 nan 0.000 0.442 245 I N 0.884 121.379 120.570 -0.124 0.000 2.202 245 I HA -0.247 3.392 4.170 -0.886 0.000 0.242 245 I C 2.383 178.497 176.117 -0.005 0.000 1.091 245 I CA 1.106 62.225 61.300 -0.303 0.000 1.368 245 I CB -0.373 37.432 38.000 -0.324 0.000 1.058 245 I HN 0.038 nan 8.210 nan 0.000 0.410 246 A N 0.701 123.565 122.820 0.073 0.000 1.978 246 A HA -0.231 3.557 4.320 -0.886 0.000 0.220 246 A C 2.216 179.831 177.584 0.053 0.000 1.170 246 A CA 1.595 53.731 52.037 0.165 0.000 0.636 246 A CB -0.481 18.616 19.000 0.162 0.000 0.810 246 A HN 0.348 nan 8.150 nan 0.000 0.448 247 K N -0.725 119.608 120.400 -0.113 0.000 2.442 247 K HA 0.026 3.814 4.320 -0.886 0.000 0.198 247 K C 1.417 178.017 176.600 -0.001 0.000 1.042 247 K CA 1.048 57.210 56.287 -0.208 0.000 0.958 247 K CB -0.019 32.320 32.500 -0.267 0.000 0.766 247 K HN 0.393 nan 8.250 nan 0.000 0.474 248 V N 0.335 120.307 119.914 0.096 0.000 2.743 248 V HA -0.044 3.544 4.120 -0.886 0.000 0.237 248 V C 1.766 177.852 176.094 -0.014 0.000 1.113 248 V CA 0.619 62.995 62.300 0.126 0.000 1.141 248 V CB -0.075 31.972 31.823 0.374 0.000 0.873 248 V HN 0.167 nan 8.190 nan 0.000 0.486 249 L N 0.668 121.905 121.223 0.024 0.000 2.376 249 L HA 0.334 4.142 4.340 -0.886 0.000 0.219 249 L C 1.112 178.037 176.870 0.092 0.000 1.133 249 L CA 0.959 55.776 54.840 -0.039 0.000 0.816 249 L CB -0.773 41.145 42.059 -0.236 0.000 0.933 249 L HN 0.586 nan 8.230 nan 0.000 0.449 250 G N -0.549 108.344 108.800 0.155 0.000 2.692 250 G HA2 -0.246 3.182 3.960 -0.886 0.000 0.686 250 G HA3 -0.246 3.182 3.960 -0.886 0.000 0.686 250 G C 0.258 175.326 174.900 0.280 0.000 1.243 250 G CA -0.156 45.059 45.100 0.192 0.000 0.782 250 G HN 0.021 nan 8.290 nan 0.000 0.625 251 T N -0.769 113.908 114.554 0.204 0.000 3.054 251 T HA 0.046 3.865 4.350 -0.886 0.000 0.259 251 T C 1.885 176.633 174.700 0.079 0.000 1.092 251 T CA 2.009 64.193 62.100 0.140 0.000 1.121 251 T CB -0.244 68.689 68.868 0.108 0.000 0.912 251 T HN 0.489 nan 8.240 nan 0.000 0.489 252 D N 1.047 121.504 120.400 0.096 0.000 2.123 252 D HA -0.020 4.088 4.640 -0.886 0.000 0.196 252 D C 2.227 178.579 176.300 0.087 0.000 0.992 252 D CA 1.455 55.499 54.000 0.073 0.000 0.833 252 D CB -0.786 40.058 40.800 0.074 0.000 0.954 252 D HN 0.536 nan 8.370 nan 0.000 0.455 253 G N 0.463 109.366 108.800 0.172 0.000 2.443 253 G HA2 -0.181 3.247 3.960 -0.886 0.000 0.219 253 G HA3 -0.181 3.247 3.960 -0.886 0.000 0.219 253 G C 1.555 176.436 174.900 -0.030 0.000 1.131 253 G CA 0.423 45.668 45.100 0.242 0.000 0.775 253 G HN 0.237 nan 8.290 nan 0.000 0.547 254 L N 1.112 122.112 121.223 -0.372 0.000 2.056 254 L HA 0.076 3.884 4.340 -0.886 0.000 0.207 254 L C 2.169 178.908 176.870 -0.219 0.000 1.078 254 L CA 1.625 56.013 54.840 -0.753 0.000 0.749 254 L CB -0.641 41.074 42.059 -0.573 0.000 0.901 254 L HN 0.071 nan 8.230 nan 0.000 0.433 255 N N -0.494 118.150 118.700 -0.093 0.000 2.166 255 N HA -0.137 4.072 4.740 -0.886 0.000 0.186 255 N C 1.878 177.392 175.510 0.006 0.000 1.019 255 N CA 1.637 54.668 53.050 -0.032 0.000 0.856 255 N CB -0.296 38.183 38.487 -0.014 0.000 0.993 255 N HN 0.298 nan 8.380 nan 0.000 0.426 256 V N 0.943 120.881 119.914 0.040 0.000 2.295 256 V HA -0.236 3.352 4.120 -0.886 0.000 0.246 256 V C 2.124 178.298 176.094 0.132 0.000 1.049 256 V CA 1.377 63.724 62.300 0.078 0.000 1.024 256 V CB -0.728 31.160 31.823 0.107 0.000 0.648 256 V HN 0.247 nan 8.190 nan 0.000 0.447 257 Y N 0.617 120.933 120.300 0.027 0.000 2.181 257 Y HA -0.209 3.809 4.550 -0.886 0.000 0.288 257 Y C 2.151 178.146 175.900 0.158 0.000 1.146 257 Y CA 1.553 59.728 58.100 0.124 0.000 1.164 257 Y CB -0.368 38.123 38.460 0.051 0.000 0.982 257 Y HN 0.158 nan 8.280 nan 0.000 0.515 258 L N -0.132 121.069 121.223 -0.037 0.000 2.056 258 L HA -0.240 3.568 4.340 -0.886 0.000 0.207 258 L C 2.186 179.013 176.870 -0.073 0.000 1.078 258 L CA 1.394 56.159 54.840 -0.125 0.000 0.749 258 L CB -0.706 41.309 42.059 -0.073 0.000 0.901 258 L HN 0.197 nan 8.230 nan 0.000 0.433 259 N N 0.361 119.039 118.700 -0.038 0.000 2.120 259 N HA -0.211 3.998 4.740 -0.886 0.000 0.188 259 N C 1.746 177.213 175.510 -0.071 0.000 1.024 259 N CA 1.232 54.258 53.050 -0.041 0.000 0.852 259 N CB -0.217 38.255 38.487 -0.024 0.000 1.003 259 N HN 0.291 nan 8.380 nan 0.000 0.424 260 K N -0.207 120.138 120.400 -0.091 0.000 2.057 260 K HA -0.115 3.674 4.320 -0.886 0.000 0.207 260 K C 0.752 177.111 176.600 -0.402 0.000 1.049 260 K CA 1.214 57.357 56.287 -0.240 0.000 0.931 260 K CB -0.102 32.228 32.500 -0.283 0.000 0.714 260 K HN 0.219 nan 8.250 nan 0.000 0.440 261 Y N 0.674 120.893 120.300 -0.134 0.000 2.493 261 Y HA 0.206 4.227 4.550 -0.881 0.000 0.275 261 Y C -0.405 175.430 175.900 -0.107 0.000 1.183 261 Y CA -0.307 57.719 58.100 -0.123 0.000 1.258 261 Y CB 0.370 38.707 38.460 -0.204 0.000 1.108 261 Y HN 0.017 nan 8.280 nan 0.000 0.521 262 R N 0.265 120.752 120.500 -0.021 0.000 3.146 262 R HA -0.179 3.629 4.340 -0.886 0.000 0.250 262 R C -1.355 174.935 176.300 -0.018 0.000 0.912 262 R CA 0.596 56.683 56.100 -0.023 0.000 0.633 262 R CB -2.845 27.444 30.300 -0.018 0.000 1.180 262 R HN 0.352 nan 8.270 nan 0.000 0.464 263 I N 0.116 120.664 120.570 -0.038 0.000 2.608 263 I HA 0.353 3.991 4.170 -0.886 0.000 0.295 263 I C 0.208 176.300 176.117 -0.042 0.000 1.049 263 I CA -0.815 60.459 61.300 -0.043 0.000 1.063 263 I CB 2.378 40.332 38.000 -0.076 0.000 1.248 263 I HN 0.183 nan 8.210 nan 0.000 0.424 264 E N 5.896 126.078 120.200 -0.031 0.000 2.216 264 E HA 0.457 4.275 4.350 -0.886 0.000 0.260 264 E C -1.090 175.495 176.600 -0.025 0.000 0.880 264 E CA -0.664 55.719 56.400 -0.028 0.000 0.765 264 E CB 2.523 32.209 29.700 -0.023 0.000 1.174 264 E HN 0.410 nan 8.360 nan 0.000 0.417 265 L N 1.663 122.868 121.223 -0.030 0.000 2.473 265 L HA 0.077 3.885 4.340 -0.886 0.000 0.268 265 L C 0.691 177.540 176.870 -0.036 0.000 1.215 265 L CA -0.200 54.621 54.840 -0.032 0.000 0.823 265 L CB 0.149 42.183 42.059 -0.041 0.000 1.099 265 L HN 0.536 nan 8.230 nan 0.000 0.483 266 D N 2.013 122.387 120.400 -0.044 0.000 2.417 266 D HA 0.051 4.159 4.640 -0.886 0.000 0.250 266 D C -1.683 174.577 176.300 -0.066 0.000 1.166 266 D CA -1.708 52.263 54.000 -0.048 0.000 0.881 266 D CB 1.366 42.134 40.800 -0.053 0.000 1.164 266 D HN 0.154 nan 8.370 nan 0.000 0.467 267 P HA -0.241 nan 4.420 nan 0.000 0.218 267 P C 1.061 178.326 177.300 -0.059 0.000 1.150 267 P CA 1.896 64.969 63.100 -0.046 0.000 0.841 267 P CB 0.081 31.761 31.700 -0.033 0.000 0.784 268 Q N -1.316 118.440 119.800 -0.073 0.000 2.245 268 Q HA -0.090 3.718 4.340 -0.886 0.000 0.201 268 Q C 1.905 177.826 176.000 -0.132 0.000 0.955 268 Q CA 1.047 56.799 55.803 -0.084 0.000 0.870 268 Q CB -1.278 27.416 28.738 -0.073 0.000 0.945 268 Q HN 0.165 nan 8.270 nan 0.000 0.461 269 L N 0.714 121.820 121.223 -0.195 0.000 2.131 269 L HA 0.037 3.846 4.340 -0.886 0.000 0.206 269 L C 2.237 179.032 176.870 -0.125 0.000 1.087 269 L CA 1.869 56.555 54.840 -0.257 0.000 0.767 269 L CB -0.518 41.317 42.059 -0.372 0.000 0.917 269 L HN 0.393 nan 8.230 nan 0.000 0.441 270 E N -0.416 119.730 120.200 -0.089 0.000 2.085 270 E HA -0.245 3.573 4.350 -0.886 0.000 0.194 270 E C 2.060 178.636 176.600 -0.039 0.000 0.994 270 E CA 1.235 57.604 56.400 -0.053 0.000 0.801 270 E CB -0.103 29.570 29.700 -0.045 0.000 0.743 270 E HN 0.616 nan 8.360 nan 0.000 0.453 271 A N 0.740 123.533 122.820 -0.044 0.000 1.930 271 A HA -0.144 3.644 4.320 -0.886 0.000 0.217 271 A C 2.069 179.641 177.584 -0.021 0.000 1.175 271 A CA 0.877 52.895 52.037 -0.033 0.000 0.627 271 A CB -0.487 18.492 19.000 -0.035 0.000 0.815 271 A HN 0.321 nan 8.150 nan 0.000 0.443 272 L N -0.268 120.937 121.223 -0.030 0.000 2.083 272 L HA -0.102 3.706 4.340 -0.886 0.000 0.209 272 L C 2.434 179.326 176.870 0.036 0.000 1.083 272 L CA 1.614 56.447 54.840 -0.011 0.000 0.752 272 L CB -0.367 41.664 42.059 -0.046 0.000 0.899 272 L HN 0.181 nan 8.230 nan 0.000 0.433 273 V N -0.615 119.319 119.914 0.035 0.000 2.379 273 V HA 0.107 3.695 4.120 -0.886 0.000 0.245 273 V C 1.782 177.976 176.094 0.166 0.000 1.044 273 V CA 1.042 63.403 62.300 0.101 0.000 1.036 273 V CB -1.308 30.553 31.823 0.063 0.000 0.664 273 V HN 0.717 nan 8.190 nan 0.000 0.453 274 G N 0.579 109.405 108.800 0.043 0.000 2.547 274 G HA2 -0.289 3.139 3.960 -0.886 0.000 0.271 274 G HA3 -0.289 3.139 3.960 -0.886 0.000 0.271 274 G C -0.152 174.672 174.900 -0.127 0.000 1.209 274 G CA 0.296 45.361 45.100 -0.058 0.000 0.959 274 G HN 0.564 nan 8.290 nan 0.000 0.563 275 R N 0.222 120.508 120.500 -0.356 0.000 2.575 275 R HA 0.689 4.497 4.340 -0.886 0.000 0.293 275 R C -0.857 175.086 176.300 -0.595 0.000 0.983 275 R CA -0.840 55.083 56.100 -0.295 0.000 0.887 275 R CB 1.937 32.134 30.300 -0.170 0.000 1.184 275 R HN 0.677 nan 8.270 nan 0.000 0.445 276 H N 0.068 119.152 119.070 0.023 0.000 2.930 276 H HA 0.338 4.362 4.556 -0.885 0.000 0.371 276 H C -0.675 174.669 175.328 0.026 0.000 1.169 276 H CA -0.786 55.277 56.048 0.025 0.000 1.157 276 H CB 2.456 32.240 29.762 0.037 0.000 1.789 276 H HN 0.459 nan 8.280 nan 0.000 0.547 277 S N 0.863 116.642 115.700 0.131 0.000 2.632 277 S HA 0.222 4.160 4.470 -0.886 0.000 0.271 277 S C 0.529 175.164 174.600 0.057 0.000 1.260 277 S CA -0.752 57.489 58.200 0.070 0.000 1.010 277 S CB 1.321 64.539 63.200 0.031 0.000 0.965 277 S HN 0.415 nan 8.310 nan 0.000 0.534 278 R N 1.697 122.213 120.500 0.026 0.000 2.449 278 R HA 0.096 3.904 4.340 -0.886 0.000 0.296 278 R C -0.262 175.986 176.300 -0.085 0.000 1.047 278 R CA 0.017 56.101 56.100 -0.026 0.000 1.018 278 R CB 0.246 30.527 30.300 -0.031 0.000 0.962 278 R HN 0.477 nan 8.270 nan 0.000 0.428 279 K N 7.476 127.794 120.400 -0.136 0.000 2.264 279 K HA 0.285 4.074 4.320 -0.886 0.000 0.277 279 K C -2.096 174.323 176.600 -0.302 0.000 1.067 279 K CA -1.990 54.183 56.287 -0.191 0.000 0.900 279 K CB 1.006 33.395 32.500 -0.185 0.000 1.124 279 K HN 0.391 nan 8.250 nan 0.000 0.469 280 P HA -0.141 nan 4.420 nan 0.000 0.265 280 P C -0.072 177.118 177.300 -0.182 0.000 1.187 280 P CA 0.176 63.142 63.100 -0.223 0.000 0.766 280 P CB 0.426 32.069 31.700 -0.094 0.000 0.820 281 W N 1.612 122.972 121.300 0.101 0.000 2.341 281 W HA -0.161 3.969 4.660 -0.883 0.000 0.283 281 W C 2.061 178.637 176.519 0.096 0.000 1.215 281 W CA -0.060 57.398 57.345 0.188 0.000 1.211 281 W CB -0.951 28.650 29.460 0.235 0.000 1.131 281 W HN 0.242 nan 8.180 nan 0.000 0.552 282 L N 0.547 121.906 121.223 0.227 0.000 2.362 282 L HA -0.142 3.666 4.340 -0.886 0.000 0.219 282 L C 1.975 178.828 176.870 -0.028 0.000 1.134 282 L CA 1.519 56.437 54.840 0.131 0.000 0.807 282 L CB -0.904 41.211 42.059 0.094 0.000 0.927 282 L HN -0.041 nan 8.230 nan 0.000 0.447 283 K N -0.847 119.427 120.400 -0.210 0.000 2.442 283 K HA -0.045 3.743 4.320 -0.886 0.000 0.198 283 K C 1.250 177.539 176.600 -0.518 0.000 1.042 283 K CA 0.935 56.987 56.287 -0.392 0.000 0.958 283 K CB -0.091 32.078 32.500 -0.550 0.000 0.766 283 K HN 0.229 nan 8.250 nan 0.000 0.474 284 F N 0.262 120.062 119.950 -0.250 0.000 2.727 284 F HA 0.203 4.202 4.527 -0.880 0.000 0.302 284 F C 0.972 176.628 175.800 -0.241 0.000 1.097 284 F CA -0.223 57.539 58.000 -0.398 0.000 1.330 284 F CB -0.022 38.419 39.000 -0.931 0.000 1.084 284 F HN -0.064 nan 8.300 nan 0.000 0.578 285 M N 1.926 121.556 119.600 0.050 0.000 2.235 285 M HA 0.231 4.179 4.480 -0.886 0.000 0.351 285 M C -0.621 175.741 176.300 0.104 0.000 1.178 285 M CA -0.002 55.406 55.300 0.180 0.000 1.143 285 M CB 0.455 33.170 32.600 0.193 0.000 1.530 285 M HN 0.271 nan 8.290 nan 0.000 0.461 286 N N 2.860 121.633 118.700 0.121 0.000 3.020 286 N HA 0.476 4.684 4.740 -0.886 0.000 0.248 286 N C -0.419 175.148 175.510 0.095 0.000 1.480 286 N CA -0.344 52.757 53.050 0.085 0.000 0.874 286 N CB 0.689 39.221 38.487 0.074 0.000 1.433 286 N HN 0.510 nan 8.380 nan 0.000 0.530 287 A N -0.696 122.170 122.820 0.077 0.000 2.070 287 A HA -0.162 3.626 4.320 -0.886 0.000 0.220 287 A C 1.488 179.137 177.584 0.109 0.000 1.159 287 A CA 2.078 54.164 52.037 0.082 0.000 0.656 287 A CB -1.052 17.981 19.000 0.056 0.000 0.800 287 A HN 0.815 nan 8.150 nan 0.000 0.453 288 D N 0.503 120.967 120.400 0.108 0.000 2.149 288 D HA -0.133 3.975 4.640 -0.886 0.000 0.201 288 D C 1.264 177.675 176.300 0.185 0.000 0.972 288 D CA 1.528 55.604 54.000 0.127 0.000 0.835 288 D CB -0.161 40.696 40.800 0.096 0.000 0.966 288 D HN 0.603 nan 8.370 nan 0.000 0.476 289 N N -0.586 118.202 118.700 0.146 0.000 2.184 289 N HA -0.007 4.202 4.740 -0.886 0.000 0.206 289 N C 1.320 176.832 175.510 0.002 0.000 1.151 289 N CA -0.007 53.076 53.050 0.054 0.000 0.878 289 N CB -0.469 38.063 38.487 0.074 0.000 1.014 289 N HN 0.179 nan 8.380 nan 0.000 0.512 290 Q N 1.405 121.277 119.800 0.121 0.000 2.118 290 Q HA -0.342 3.467 4.340 -0.886 0.000 0.211 290 Q C 1.423 177.470 176.000 0.078 0.000 0.998 290 Q CA 2.479 58.346 55.803 0.108 0.000 0.872 290 Q CB -0.467 28.348 28.738 0.128 0.000 0.925 290 Q HN 0.869 nan 8.270 nan 0.000 0.414 291 H N -1.577 117.508 119.070 0.026 0.000 2.543 291 H HA -0.014 4.011 4.556 -0.885 0.000 0.286 291 H C 1.406 176.738 175.328 0.008 0.000 1.037 291 H CA 1.089 57.148 56.048 0.018 0.000 1.250 291 H CB -0.083 29.691 29.762 0.019 0.000 1.373 291 H HN 0.306 nan 8.280 nan 0.000 0.580 292 L N 0.392 121.365 121.223 -0.416 0.000 2.556 292 L HA 0.230 4.038 4.340 -0.886 0.000 0.226 292 L C 0.016 176.753 176.870 -0.221 0.000 1.089 292 L CA -0.323 54.310 54.840 -0.346 0.000 0.864 292 L CB 0.700 42.475 42.059 -0.473 0.000 1.067 292 L HN 0.098 nan 8.230 nan 0.000 0.477 293 V N 0.337 120.159 119.914 -0.154 0.000 2.567 293 V HA 0.516 4.104 4.120 -0.886 0.000 0.289 293 V C 0.218 176.301 176.094 -0.018 0.000 1.049 293 V CA -0.317 61.917 62.300 -0.111 0.000 0.969 293 V CB 1.440 33.260 31.823 -0.005 0.000 0.995 293 V HN 0.395 nan 8.190 nan 0.000 0.471 294 S N 3.188 118.886 115.700 -0.003 0.000 2.625 294 S HA 0.562 4.500 4.470 -0.886 0.000 0.271 294 S C -2.600 172.031 174.600 0.053 0.000 1.161 294 S CA -1.192 57.034 58.200 0.044 0.000 0.820 294 S CB 1.895 65.138 63.200 0.072 0.000 1.137 294 S HN 0.332 nan 8.310 nan 0.000 0.470 295 P HA -0.104 nan 4.420 nan 0.000 0.216 295 P C 1.432 178.789 177.300 0.095 0.000 1.153 295 P CA 1.449 64.597 63.100 0.080 0.000 0.848 295 P CB -0.005 31.738 31.700 0.072 0.000 0.787 296 E N 0.067 120.340 120.200 0.122 0.000 2.150 296 E HA -0.129 3.690 4.350 -0.886 0.000 0.193 296 E C 1.935 178.598 176.600 0.105 0.000 0.985 296 E CA 1.540 58.066 56.400 0.210 0.000 0.814 296 E CB -1.363 28.487 29.700 0.251 0.000 0.752 296 E HN 0.160 nan 8.360 nan 0.000 0.466 297 A N 1.820 124.636 122.820 -0.006 0.000 1.930 297 A HA -0.079 3.709 4.320 -0.886 0.000 0.217 297 A C 2.310 179.770 177.584 -0.207 0.000 1.175 297 A CA 1.093 52.968 52.037 -0.270 0.000 0.627 297 A CB -0.354 18.509 19.000 -0.229 0.000 0.815 297 A HN 0.155 nan 8.150 nan 0.000 0.443 298 I N 0.264 120.759 120.570 -0.125 0.000 2.315 298 I HA -0.180 3.459 4.170 -0.886 0.000 0.248 298 I C 2.104 178.137 176.117 -0.140 0.000 1.117 298 I CA 1.997 63.219 61.300 -0.130 0.000 1.404 298 I CB -1.361 36.682 38.000 0.072 0.000 1.071 298 I HN 0.434 nan 8.210 nan 0.000 0.419 299 D N 0.605 121.001 120.400 -0.008 0.000 2.097 299 D HA -0.266 3.843 4.640 -0.886 0.000 0.195 299 D C 2.194 178.456 176.300 -0.064 0.000 0.989 299 D CA 1.089 55.128 54.000 0.066 0.000 0.827 299 D CB -0.117 40.825 40.800 0.236 0.000 0.966 299 D HN 0.161 nan 8.370 nan 0.000 0.456 300 F N 0.797 120.459 119.950 -0.479 0.000 2.075 300 F HA -0.111 3.880 4.527 -0.894 0.000 0.297 300 F C 1.954 177.441 175.800 -0.522 0.000 1.113 300 F CA 1.138 58.650 58.000 -0.813 0.000 1.218 300 F CB -0.952 37.346 39.000 -1.170 0.000 0.984 300 F HN 0.111 nan 8.300 nan 0.000 0.472 301 L N 0.919 121.759 121.223 -0.637 0.000 2.042 301 L HA -0.223 3.585 4.340 -0.886 0.000 0.210 301 L C 1.977 178.407 176.870 -0.733 0.000 1.076 301 L CA 2.537 56.922 54.840 -0.758 0.000 0.749 301 L CB -1.318 40.274 42.059 -0.780 0.000 0.893 301 L HN 0.303 nan 8.230 nan 0.000 0.432 302 D N -0.758 119.315 120.400 -0.546 0.000 2.178 302 D HA -0.213 3.896 4.640 -0.886 0.000 0.201 302 D C 1.891 178.146 176.300 -0.075 0.000 0.980 302 D CA 1.324 55.240 54.000 -0.139 0.000 0.842 302 D CB 0.024 40.892 40.800 0.115 0.000 0.948 302 D HN 0.377 nan 8.370 nan 0.000 0.472 303 K N -0.759 119.531 120.400 -0.184 0.000 2.444 303 K HA 0.139 3.927 4.320 -0.886 0.000 0.193 303 K C 1.479 177.966 176.600 -0.189 0.000 1.024 303 K CA 0.088 56.306 56.287 -0.115 0.000 1.077 303 K CB 0.500 32.970 32.500 -0.050 0.000 0.833 303 K HN 0.257 nan 8.250 nan 0.000 0.517 304 L N -0.041 120.968 121.223 -0.357 0.000 2.349 304 L HA 0.121 3.929 4.340 -0.886 0.000 0.200 304 L C 0.738 177.469 176.870 -0.232 0.000 1.064 304 L CA 0.177 54.806 54.840 -0.351 0.000 0.821 304 L CB 0.196 41.886 42.059 -0.615 0.000 1.027 304 L HN 0.062 nan 8.230 nan 0.000 0.476 305 L N 2.557 123.599 121.223 -0.302 0.000 2.423 305 L HA 0.187 3.995 4.340 -0.886 0.000 0.249 305 L C -0.336 176.591 176.870 0.094 0.000 1.276 305 L CA -0.071 54.587 54.840 -0.303 0.000 1.199 305 L CB -0.461 41.391 42.059 -0.345 0.000 1.407 305 L HN 0.149 nan 8.230 nan 0.000 0.410 306 R N 0.426 121.062 120.500 0.226 0.000 2.562 306 R HA 0.220 4.028 4.340 -0.886 0.000 0.298 306 R C 0.305 176.724 176.300 0.197 0.000 0.961 306 R CA -0.761 55.448 56.100 0.181 0.000 0.881 306 R CB 1.384 31.763 30.300 0.132 0.000 1.159 306 R HN 0.154 nan 8.270 nan 0.000 0.450 307 Y N 0.418 120.748 120.300 0.050 0.000 2.053 307 Y HA -0.220 3.798 4.550 -0.886 0.000 0.277 307 Y C 1.189 176.671 175.900 -0.697 0.000 1.159 307 Y CA 1.577 59.463 58.100 -0.357 0.000 1.125 307 Y CB -0.081 38.181 38.460 -0.332 0.000 0.969 307 Y HN 0.460 nan 8.280 nan 0.000 0.492 308 D N 0.542 120.833 120.400 -0.181 0.000 2.349 308 D HA -0.074 4.035 4.640 -0.886 0.000 0.266 308 D C 1.318 177.615 176.300 -0.005 0.000 1.293 308 D CA 0.118 54.093 54.000 -0.041 0.000 0.926 308 D CB 0.109 41.042 40.800 0.220 0.000 1.090 308 D HN 0.486 nan 8.370 nan 0.000 0.502 309 H N 3.067 122.142 119.070 0.008 0.000 2.426 309 H HA -0.175 3.849 4.556 -0.886 0.000 0.298 309 H C 0.965 176.360 175.328 0.112 0.000 1.107 309 H CA 1.026 57.106 56.048 0.053 0.000 1.298 309 H CB -0.136 29.643 29.762 0.028 0.000 1.377 309 H HN 0.539 nan 8.280 nan 0.000 0.519 310 Q N 0.563 120.233 119.800 -0.216 0.000 2.364 310 Q HA -0.068 3.740 4.340 -0.886 0.000 0.207 310 Q C 1.681 177.705 176.000 0.040 0.000 0.970 310 Q CA 0.919 56.700 55.803 -0.037 0.000 0.888 310 Q CB 0.144 28.869 28.738 -0.022 0.000 0.951 310 Q HN 0.686 nan 8.270 nan 0.000 0.469 311 E N 0.167 120.400 120.200 0.055 0.000 2.318 311 E HA 0.011 3.830 4.350 -0.886 0.000 0.193 311 E C 0.001 176.646 176.600 0.075 0.000 0.998 311 E CA -0.155 56.290 56.400 0.074 0.000 0.859 311 E CB 0.411 30.166 29.700 0.091 0.000 0.812 311 E HN 0.203 nan 8.360 nan 0.000 0.492 312 R N 0.974 121.525 120.500 0.084 0.000 2.734 312 R HA 0.139 3.947 4.340 -0.886 0.000 0.266 312 R C 0.117 176.455 176.300 0.063 0.000 1.044 312 R CA -0.137 56.007 56.100 0.072 0.000 1.128 312 R CB 0.489 30.851 30.300 0.103 0.000 1.010 312 R HN 0.032 nan 8.270 nan 0.000 0.461 313 L N 1.689 122.936 121.223 0.040 0.000 2.461 313 L HA 0.087 3.895 4.340 -0.886 0.000 0.272 313 L C 1.053 177.970 176.870 0.078 0.000 1.197 313 L CA -0.115 54.765 54.840 0.066 0.000 0.836 313 L CB 0.489 42.599 42.059 0.086 0.000 1.105 313 L HN 0.773 nan 8.230 nan 0.000 0.477 314 T N -0.883 113.722 114.554 0.085 0.000 2.816 314 T HA 0.369 4.187 4.350 -0.886 0.000 0.282 314 T C 1.095 175.854 174.700 0.099 0.000 0.993 314 T CA -0.236 61.925 62.100 0.101 0.000 0.994 314 T CB 1.473 70.382 68.868 0.070 0.000 1.025 314 T HN 0.630 nan 8.240 nan 0.000 0.529 315 A N 0.327 123.215 122.820 0.114 0.000 1.902 315 A HA 0.025 3.814 4.320 -0.886 0.000 0.217 315 A C 2.138 179.714 177.584 -0.013 0.000 1.181 315 A CA 1.404 53.458 52.037 0.029 0.000 0.623 315 A CB -1.034 17.947 19.000 -0.031 0.000 0.818 315 A HN 0.790 nan 8.150 nan 0.000 0.443 316 L N 0.125 121.363 121.223 0.025 0.000 1.989 316 L HA -0.177 3.631 4.340 -0.886 0.000 0.211 316 L C 2.302 179.183 176.870 0.018 0.000 1.071 316 L CA 2.892 57.736 54.840 0.006 0.000 0.749 316 L CB -0.735 41.346 42.059 0.036 0.000 0.890 316 L HN 0.502 nan 8.230 nan 0.000 0.431 317 E N -0.240 119.989 120.200 0.049 0.000 2.153 317 E HA -0.175 3.643 4.350 -0.886 0.000 0.194 317 E C 2.049 178.731 176.600 0.137 0.000 0.988 317 E CA 1.396 57.846 56.400 0.083 0.000 0.811 317 E CB -0.359 29.393 29.700 0.085 0.000 0.746 317 E HN 0.562 nan 8.360 nan 0.000 0.466 318 A N 0.505 123.409 122.820 0.141 0.000 1.908 318 A HA -0.206 3.582 4.320 -0.886 0.000 0.218 318 A C 2.268 179.930 177.584 0.130 0.000 1.181 318 A CA 1.918 54.101 52.037 0.242 0.000 0.627 318 A CB -0.619 18.525 19.000 0.240 0.000 0.818 318 A HN 0.392 nan 8.150 nan 0.000 0.445 319 M N 0.021 119.595 119.600 -0.045 0.000 2.267 319 M HA -0.128 3.820 4.480 -0.886 0.000 0.263 319 M C 1.948 178.363 176.300 0.192 0.000 1.063 319 M CA 1.825 57.084 55.300 -0.069 0.000 1.090 319 M CB -0.583 31.919 32.600 -0.163 0.000 1.392 319 M HN 0.675 nan 8.290 nan 0.000 0.422 320 T N -3.739 110.920 114.554 0.174 0.000 3.107 320 T HA 0.012 3.830 4.350 -0.886 0.000 0.249 320 T C 0.637 175.447 174.700 0.183 0.000 1.096 320 T CA -0.216 61.980 62.100 0.161 0.000 1.012 320 T CB -0.441 68.486 68.868 0.098 0.000 0.977 320 T HN 0.333 nan 8.240 nan 0.000 0.527 321 H N 2.690 121.874 119.070 0.190 0.000 2.897 321 H HA 0.099 4.125 4.556 -0.883 0.000 0.347 321 H C -1.774 173.596 175.328 0.069 0.000 1.068 321 H CA -1.271 54.857 56.048 0.133 0.000 1.426 321 H CB 1.470 31.303 29.762 0.118 0.000 1.410 321 H HN -0.021 nan 8.280 nan 0.000 0.597 322 P HA -0.189 nan 4.420 nan 0.000 0.218 322 P C 1.123 178.391 177.300 -0.053 0.000 1.146 322 P CA 1.108 64.117 63.100 -0.152 0.000 0.813 322 P CB -0.248 31.316 31.700 -0.226 0.000 0.778 323 Y N -0.544 119.707 120.300 -0.081 0.000 2.256 323 Y HA -0.183 3.833 4.550 -0.889 0.000 0.288 323 Y C 1.410 176.927 175.900 -0.639 0.000 1.155 323 Y CA 1.537 59.403 58.100 -0.390 0.000 1.203 323 Y CB -0.738 37.300 38.460 -0.705 0.000 0.980 323 Y HN -0.111 nan 8.280 nan 0.000 0.530 324 F N 0.059 119.888 119.950 -0.202 0.000 2.695 324 F HA 0.080 4.075 4.527 -0.886 0.000 0.303 324 F C 2.158 177.775 175.800 -0.306 0.000 1.091 324 F CA 0.325 58.111 58.000 -0.357 0.000 1.300 324 F CB -0.635 38.198 39.000 -0.279 0.000 1.071 324 F HN 0.109 nan 8.300 nan 0.000 0.578 325 Q N 0.982 120.736 119.800 -0.077 0.000 2.156 325 Q HA -0.329 3.479 4.340 -0.886 0.000 0.211 325 Q C 1.856 177.806 176.000 -0.082 0.000 0.995 325 Q CA 2.423 58.185 55.803 -0.068 0.000 0.877 325 Q CB -0.806 27.897 28.738 -0.059 0.000 0.920 325 Q HN 0.552 nan 8.270 nan 0.000 0.416 326 Q N -0.118 119.632 119.800 -0.082 0.000 2.083 326 Q HA -0.072 3.737 4.340 -0.886 0.000 0.198 326 Q C 2.075 178.085 176.000 0.017 0.000 0.969 326 Q CA 1.579 57.371 55.803 -0.018 0.000 0.838 326 Q CB 0.102 28.865 28.738 0.042 0.000 0.900 326 Q HN 0.386 nan 8.270 nan 0.000 0.436 327 V N 0.695 120.571 119.914 -0.063 0.000 2.343 327 V HA -0.273 3.315 4.120 -0.886 0.000 0.247 327 V C 2.384 178.322 176.094 -0.261 0.000 1.051 327 V CA 2.115 64.321 62.300 -0.156 0.000 1.036 327 V CB -0.619 30.943 31.823 -0.436 0.000 0.654 327 V HN 0.350 nan 8.190 nan 0.000 0.451 328 R N -0.098 120.196 120.500 -0.342 0.000 2.073 328 R HA -0.165 3.644 4.340 -0.886 0.000 0.234 328 R C 2.388 178.633 176.300 -0.091 0.000 1.134 328 R CA 1.653 57.610 56.100 -0.238 0.000 0.952 328 R CB -0.483 29.726 30.300 -0.152 0.000 0.850 328 R HN 0.509 nan 8.270 nan 0.000 0.433 329 A N 0.742 123.522 122.820 -0.068 0.000 1.883 329 A HA -0.149 3.639 4.320 -0.886 0.000 0.217 329 A C 2.343 179.909 177.584 -0.030 0.000 1.186 329 A CA 1.815 53.829 52.037 -0.039 0.000 0.624 329 A CB -0.902 18.074 19.000 -0.039 0.000 0.822 329 A HN 0.517 nan 8.150 nan 0.000 0.444 330 A N -0.531 122.273 122.820 -0.026 0.000 2.032 330 A HA -0.221 3.567 4.320 -0.886 0.000 0.221 330 A C 1.882 179.463 177.584 -0.004 0.000 1.165 330 A CA 1.874 53.901 52.037 -0.017 0.000 0.645 330 A CB -0.539 18.463 19.000 0.003 0.000 0.807 330 A HN 0.676 nan 8.150 nan 0.000 0.453 331 E N 0.175 120.376 120.200 0.001 0.000 2.516 331 E HA -0.047 3.771 4.350 -0.886 0.000 0.199 331 E C -0.274 176.335 176.600 0.015 0.000 1.069 331 E CA -0.092 56.321 56.400 0.022 0.000 0.876 331 E CB -0.277 29.446 29.700 0.037 0.000 0.843 331 E HN 0.748 nan 8.360 nan 0.000 0.530 332 N N 0.742 119.443 118.700 0.002 0.000 2.500 332 N HA 0.077 4.285 4.740 -0.886 0.000 0.236 332 N C -1.029 174.480 175.510 -0.003 0.000 1.022 332 N CA -0.279 52.771 53.050 0.000 0.000 0.935 332 N CB 1.260 39.744 38.487 -0.005 0.000 1.147 332 N HN 0.007 nan 8.380 nan 0.000 0.512 333 S N 0.000 115.700 115.700 0.000 0.000 2.498 333 S HA 0.000 3.938 4.470 -0.886 0.000 0.327 333 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 333 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517