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 1n8z_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVN TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSRSGTD FTLTISSLQP EDFATYYcQQ HYTTPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.302 176.300 0.004 0.000 2.045 1 D CA 0.000 54.003 54.000 0.005 0.000 0.868 1 D CB 0.000 40.800 40.800 0.001 0.000 0.688 2 I N 2.804 123.375 120.570 0.003 0.000 2.533 2 I HA 0.006 4.176 4.170 -0.000 0.000 0.284 2 I C 0.551 176.661 176.117 -0.013 0.000 1.109 2 I CA 0.209 61.508 61.300 -0.002 0.000 1.412 2 I CB 0.772 38.773 38.000 0.002 0.000 1.396 2 I HN 0.135 nan 8.210 nan 0.000 0.543 3 Q N 6.373 126.171 119.800 -0.003 0.000 2.235 3 Q HA 0.582 4.922 4.340 -0.000 0.000 0.256 3 Q C -0.825 175.177 176.000 0.003 0.000 0.951 3 Q CA -0.420 55.386 55.803 0.005 0.000 0.890 3 Q CB 2.167 30.915 28.738 0.017 0.000 1.279 3 Q HN 0.444 nan 8.270 nan 0.000 0.444 4 M N 1.930 121.535 119.600 0.009 0.000 2.053 4 M HA 0.310 4.790 4.480 -0.000 0.000 0.297 4 M C -1.078 175.250 176.300 0.047 0.000 0.921 4 M CA -0.341 54.965 55.300 0.010 0.000 0.918 4 M CB 1.469 34.050 32.600 -0.031 0.000 1.499 4 M HN 0.530 nan 8.290 nan 0.000 0.422 5 T N 2.997 117.588 114.554 0.062 0.000 2.738 5 T HA 0.331 4.680 4.350 -0.000 0.000 0.298 5 T C 0.021 174.781 174.700 0.099 0.000 0.962 5 T CA -0.248 61.897 62.100 0.075 0.000 0.972 5 T CB 0.972 69.880 68.868 0.067 0.000 0.928 5 T HN 0.512 nan 8.240 nan 0.000 0.474 6 Q N 2.734 122.599 119.800 0.109 0.000 2.290 6 Q HA 0.538 4.878 4.340 -0.000 0.000 0.259 6 Q C -0.467 175.608 176.000 0.125 0.000 0.941 6 Q CA -0.540 55.349 55.803 0.144 0.000 0.912 6 Q CB 0.746 29.578 28.738 0.156 0.000 1.244 6 Q HN 0.805 nan 8.270 nan 0.000 0.441 7 S N 3.500 119.280 115.700 0.134 0.000 2.595 7 S HA 0.774 5.244 4.470 -0.000 0.000 0.281 7 S C -2.810 171.847 174.600 0.096 0.000 1.117 7 S CA -1.381 56.879 58.200 0.100 0.000 0.873 7 S CB 2.135 65.382 63.200 0.078 0.000 1.108 7 S HN 0.447 nan 8.310 nan 0.000 0.477 8 P HA 0.306 nan 4.420 nan 0.000 0.279 8 P C 0.841 178.177 177.300 0.059 0.000 1.276 8 P CA -0.559 62.575 63.100 0.058 0.000 0.801 8 P CB 0.930 32.656 31.700 0.044 0.000 1.127 9 S N -1.045 114.685 115.700 0.051 0.000 2.428 9 S HA 0.032 4.502 4.470 -0.000 0.000 0.230 9 S C 0.812 175.435 174.600 0.037 0.000 1.014 9 S CA 0.696 58.922 58.200 0.045 0.000 0.957 9 S CB -0.752 62.474 63.200 0.043 0.000 0.784 9 S HN 0.754 nan 8.310 nan 0.000 0.499 10 S N 0.438 116.165 115.700 0.044 0.000 2.547 10 S HA 0.698 5.168 4.470 -0.000 0.000 0.270 10 S C -1.312 173.320 174.600 0.054 0.000 1.150 10 S CA -0.986 57.244 58.200 0.049 0.000 0.850 10 S CB 1.426 64.658 63.200 0.054 0.000 1.118 10 S HN 0.908 nan 8.310 nan 0.000 0.461 11 L N -0.884 120.376 121.223 0.062 0.000 2.424 11 L HA 0.955 5.295 4.340 -0.000 0.000 0.258 11 L C -0.635 176.285 176.870 0.082 0.000 0.995 11 L CA -0.653 54.221 54.840 0.058 0.000 0.821 11 L CB 1.730 43.809 42.059 0.032 0.000 1.383 11 L HN 0.592 nan 8.230 nan 0.000 0.410 12 S N 0.687 116.435 115.700 0.079 0.000 2.456 12 S HA 0.945 5.415 4.470 -0.000 0.000 0.316 12 S C -0.449 174.191 174.600 0.068 0.000 1.089 12 S CA 0.024 58.285 58.200 0.102 0.000 1.101 12 S CB 1.144 64.414 63.200 0.116 0.000 0.995 12 S HN 1.133 nan 8.310 nan 0.000 0.468 13 A N 2.981 125.839 122.820 0.063 0.000 2.479 13 A HA 0.885 5.205 4.320 -0.000 0.000 0.296 13 A C -0.401 177.194 177.584 0.019 0.000 1.121 13 A CA -0.659 51.394 52.037 0.026 0.000 0.743 13 A CB 1.532 20.530 19.000 -0.002 0.000 1.323 13 A HN 0.630 nan 8.150 nan 0.000 0.415 14 S N -0.667 115.029 115.700 -0.006 0.000 2.690 14 S HA 0.537 5.007 4.470 -0.000 0.000 0.291 14 S C 0.064 174.641 174.600 -0.038 0.000 1.138 14 S CA -0.574 57.609 58.200 -0.028 0.000 1.013 14 S CB 1.464 64.645 63.200 -0.031 0.000 1.053 14 S HN 0.716 nan 8.310 nan 0.000 0.539 15 V N 1.926 121.811 119.914 -0.048 0.000 2.720 15 V HA 0.286 4.406 4.120 -0.000 0.000 0.307 15 V C 1.543 177.608 176.094 -0.048 0.000 1.071 15 V CA 1.805 64.077 62.300 -0.048 0.000 1.199 15 V CB -0.186 31.606 31.823 -0.051 0.000 0.900 15 V HN 1.299 nan 8.190 nan 0.000 0.494 16 G N 3.277 112.044 108.800 -0.054 0.000 2.234 16 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.235 16 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.235 16 G C 0.148 175.009 174.900 -0.064 0.000 0.997 16 G CA 0.159 45.225 45.100 -0.056 0.000 0.623 16 G HN 0.664 nan 8.290 nan 0.000 0.514 17 D N 0.296 120.657 120.400 -0.064 0.000 2.361 17 D HA 0.401 5.041 4.640 -0.000 0.000 0.239 17 D C 0.774 177.017 176.300 -0.095 0.000 1.200 17 D CA -0.041 53.919 54.000 -0.068 0.000 0.915 17 D CB 0.574 41.342 40.800 -0.054 0.000 1.170 17 D HN 0.403 nan 8.370 nan 0.000 0.444 18 R N 1.424 121.869 120.500 -0.091 0.000 2.275 18 R HA 0.407 4.747 4.340 -0.000 0.000 0.326 18 R C -1.386 174.845 176.300 -0.116 0.000 0.973 18 R CA -0.575 55.457 56.100 -0.113 0.000 0.854 18 R CB 0.414 30.658 30.300 -0.093 0.000 1.156 18 R HN 0.100 nan 8.270 nan 0.000 0.487 19 V N 3.264 123.086 119.914 -0.153 0.000 2.612 19 V HA 0.445 4.565 4.120 -0.000 0.000 0.301 19 V C 0.014 176.001 176.094 -0.179 0.000 1.046 19 V CA -0.451 61.758 62.300 -0.151 0.000 0.946 19 V CB 2.115 33.833 31.823 -0.175 0.000 1.003 19 V HN 0.760 nan 8.190 nan 0.000 0.459 20 T N 5.131 119.597 114.554 -0.146 0.000 2.848 20 T HA 0.686 5.036 4.350 -0.000 0.000 0.285 20 T C -0.757 173.863 174.700 -0.132 0.000 0.995 20 T CA -0.149 61.864 62.100 -0.145 0.000 0.970 20 T CB 0.936 69.749 68.868 -0.090 0.000 0.976 20 T HN 0.400 nan 8.240 nan 0.000 0.441 21 I N 2.721 123.185 120.570 -0.177 0.000 2.499 21 I HA 0.378 4.548 4.170 -0.000 0.000 0.288 21 I C 0.183 176.332 176.117 0.054 0.000 1.048 21 I CA -0.505 60.746 61.300 -0.083 0.000 1.062 21 I CB 2.326 40.235 38.000 -0.152 0.000 1.238 21 I HN 0.506 nan 8.210 nan 0.000 0.426 22 T N 3.957 118.617 114.554 0.177 0.000 2.948 22 T HA 0.512 4.862 4.350 -0.000 0.000 0.285 22 T C -1.102 173.825 174.700 0.378 0.000 1.019 22 T CA -0.509 61.755 62.100 0.272 0.000 1.013 22 T CB 1.800 70.760 68.868 0.153 0.000 1.117 22 T HN 0.680 nan 8.240 nan 0.000 0.533 23 c N 2.287 121.109 118.600 0.370 0.000 2.947 23 c HA 0.607 5.177 4.570 -0.000 0.000 0.401 23 c C -0.778 173.466 174.090 0.256 0.000 1.019 23 c CA -0.798 55.693 56.329 0.269 0.000 1.230 23 c CB 0.323 42.948 42.510 0.192 0.000 1.644 23 c HN 1.016 nan 8.230 nan 0.000 0.523 24 R N 3.896 124.500 120.500 0.173 0.000 2.368 24 R HA 0.752 5.092 4.340 -0.000 0.000 0.302 24 R C 0.088 176.465 176.300 0.129 0.000 1.002 24 R CA 0.045 56.239 56.100 0.157 0.000 0.929 24 R CB 1.500 31.859 30.300 0.099 0.000 1.073 24 R HN 0.963 nan 8.270 nan 0.000 0.464 25 A N 1.974 124.887 122.820 0.154 0.000 2.310 25 A HA 0.228 4.548 4.320 -0.000 0.000 0.299 25 A C 0.987 178.601 177.584 0.051 0.000 1.147 25 A CA -0.304 51.783 52.037 0.084 0.000 0.818 25 A CB 1.091 20.150 19.000 0.097 0.000 1.096 25 A HN 0.976 nan 8.150 nan 0.000 0.495 26 S N 1.440 117.155 115.700 0.025 0.000 2.406 26 S HA -0.024 4.446 4.470 -0.000 0.000 0.228 26 S C 0.641 175.246 174.600 0.009 0.000 1.020 26 S CA 1.119 59.330 58.200 0.018 0.000 0.965 26 S CB -0.290 62.919 63.200 0.014 0.000 0.798 26 S HN 0.790 nan 8.310 nan 0.000 0.488 27 Q N 0.094 119.892 119.800 -0.003 0.000 2.615 27 Q HA 0.471 4.811 4.340 -0.000 0.000 0.298 27 Q C -1.741 174.223 176.000 -0.060 0.000 1.023 27 Q CA -1.011 54.779 55.803 -0.022 0.000 0.768 27 Q CB 0.646 29.374 28.738 -0.017 0.000 1.500 27 Q HN 0.206 nan 8.270 nan 0.000 0.441 28 D N -0.346 119.991 120.400 -0.106 0.000 2.493 28 D HA 0.081 4.721 4.640 -0.000 0.000 0.240 28 D C -0.330 175.689 176.300 -0.468 0.000 1.142 28 D CA 0.511 54.388 54.000 -0.206 0.000 0.872 28 D CB 0.708 41.385 40.800 -0.206 0.000 1.173 28 D HN 0.235 nan 8.370 nan 0.000 0.467 29 V N 3.798 123.453 119.914 -0.431 0.000 3.337 29 V HA 0.109 4.229 4.120 -0.000 0.000 0.307 29 V C 0.796 176.660 176.094 -0.383 0.000 1.505 29 V CA 0.303 62.283 62.300 -0.534 0.000 1.072 29 V CB -1.107 30.604 31.823 -0.186 0.000 0.929 29 V HN 0.939 nan 8.190 nan 0.000 0.455 30 N N 0.677 119.198 118.700 -0.298 0.000 1.518 30 N HA -0.355 4.385 4.740 -0.000 0.000 0.146 30 N C 1.103 176.710 175.510 0.162 0.000 0.621 30 N CA 2.563 55.592 53.050 -0.036 0.000 1.108 30 N CB -0.993 37.529 38.487 0.058 0.000 1.310 30 N HN 0.223 nan 8.380 nan 0.000 0.457 31 T N -0.950 113.698 114.554 0.156 0.000 3.058 31 T HA 0.515 4.865 4.350 -0.000 0.000 0.278 31 T C -0.084 174.657 174.700 0.068 0.000 0.974 31 T CA 0.370 62.600 62.100 0.217 0.000 0.893 31 T CB -0.021 68.966 68.868 0.197 0.000 1.138 31 T HN 0.660 nan 8.240 nan 0.000 0.529 32 A N 1.858 124.630 122.820 -0.079 0.000 3.004 32 A HA 0.469 4.789 4.320 -0.000 0.000 0.254 32 A C 0.060 177.268 177.584 -0.626 0.000 1.857 32 A CA 0.198 51.935 52.037 -0.500 0.000 1.460 32 A CB -0.838 17.848 19.000 -0.522 0.000 0.963 32 A HN 0.296 nan 8.150 nan 0.000 0.624 33 V N -0.040 119.674 119.914 -0.332 0.000 2.709 33 V HA 0.755 4.875 4.120 -0.000 0.000 0.308 33 V C 0.179 176.189 176.094 -0.140 0.000 1.062 33 V CA -0.183 61.865 62.300 -0.420 0.000 0.901 33 V CB 1.769 33.006 31.823 -0.978 0.000 1.003 33 V HN 0.750 nan 8.190 nan 0.000 0.425 34 A N 3.381 126.102 122.820 -0.165 0.000 2.413 34 A HA 0.934 5.254 4.320 -0.000 0.000 0.307 34 A C -1.979 175.453 177.584 -0.253 0.000 1.087 34 A CA -0.570 51.419 52.037 -0.080 0.000 0.750 34 A CB 1.344 20.349 19.000 0.009 0.000 1.296 34 A HN 0.793 nan 8.150 nan 0.000 0.423 35 W N 0.309 121.526 121.300 -0.138 0.000 2.656 35 W HA 0.652 5.312 4.660 -0.000 0.000 0.327 35 W C -1.203 175.169 176.519 -0.245 0.000 1.041 35 W CA -0.011 57.316 57.345 -0.030 0.000 1.229 35 W CB 1.464 30.977 29.460 0.088 0.000 1.397 35 W HN 0.612 nan 8.180 nan 0.000 0.479 36 Y N 1.218 121.791 120.300 0.454 0.000 2.509 36 Y HA 0.410 4.960 4.550 -0.000 0.000 0.341 36 Y C 0.047 176.093 175.900 0.244 0.000 1.038 36 Y CA -1.304 56.967 58.100 0.286 0.000 1.089 36 Y CB 1.954 40.546 38.460 0.221 0.000 1.241 36 Y HN 0.290 nan 8.280 nan 0.000 0.468 37 Q N 2.744 122.666 119.800 0.203 0.000 2.333 37 Q HA 0.326 4.666 4.340 -0.000 0.000 0.268 37 Q C -1.536 174.425 176.000 -0.065 0.000 1.007 37 Q CA -0.785 54.958 55.803 -0.101 0.000 0.810 37 Q CB 1.591 30.226 28.738 -0.172 0.000 1.264 37 Q HN 0.791 nan 8.270 nan 0.000 0.452 38 Q N 3.564 123.297 119.800 -0.111 0.000 2.322 38 Q HA 0.383 4.723 4.340 -0.000 0.000 0.265 38 Q C -1.347 174.570 176.000 -0.138 0.000 0.985 38 Q CA -0.483 55.288 55.803 -0.055 0.000 0.849 38 Q CB 1.502 30.278 28.738 0.063 0.000 1.274 38 Q HN 0.475 nan 8.270 nan 0.000 0.449 39 K N 3.916 124.269 120.400 -0.078 0.000 2.156 39 K HA 0.450 4.770 4.320 -0.000 0.000 0.254 39 K C -2.487 174.118 176.600 0.009 0.000 0.950 39 K CA -2.136 54.123 56.287 -0.046 0.000 0.849 39 K CB 1.375 33.882 32.500 0.013 0.000 1.100 39 K HN 0.439 nan 8.250 nan 0.000 0.434 40 P HA -0.170 nan 4.420 nan 0.000 0.257 40 P C 0.192 177.527 177.300 0.059 0.000 1.144 40 P CA 1.242 64.398 63.100 0.093 0.000 0.761 40 P CB 0.011 31.821 31.700 0.183 0.000 0.734 41 G N 1.813 110.636 108.800 0.039 0.000 2.356 41 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.296 41 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.296 41 G C 0.042 174.950 174.900 0.014 0.000 1.022 41 G CA 0.184 45.298 45.100 0.023 0.000 0.961 41 G HN 0.473 nan 8.290 nan 0.000 0.510 42 K N -0.854 119.549 120.400 0.005 0.000 2.444 42 K HA 0.837 5.157 4.320 -0.000 0.000 0.252 42 K C 0.419 177.007 176.600 -0.020 0.000 0.993 42 K CA -0.221 56.065 56.287 -0.001 0.000 0.847 42 K CB 1.631 34.136 32.500 0.008 0.000 1.340 42 K HN 0.628 nan 8.250 nan 0.000 0.446 43 A N 1.957 124.765 122.820 -0.021 0.000 2.386 43 A HA 0.479 4.799 4.320 -0.000 0.000 0.248 43 A C -2.189 175.378 177.584 -0.028 0.000 1.082 43 A CA -0.897 51.116 52.037 -0.040 0.000 0.789 43 A CB -0.557 18.427 19.000 -0.027 0.000 1.025 43 A HN 0.312 nan 8.150 nan 0.000 0.490 44 P HA 0.263 nan 4.420 nan 0.000 0.271 44 P C -0.782 176.574 177.300 0.093 0.000 1.218 44 P CA 0.090 63.194 63.100 0.007 0.000 0.780 44 P CB 0.474 32.113 31.700 -0.101 0.000 0.901 45 K N 1.464 121.951 120.400 0.145 0.000 2.316 45 K HA 0.476 4.796 4.320 -0.000 0.000 0.251 45 K C -0.747 175.958 176.600 0.175 0.000 0.934 45 K CA -1.141 55.236 56.287 0.150 0.000 0.802 45 K CB 1.634 34.187 32.500 0.089 0.000 1.171 45 K HN 0.268 nan 8.250 nan 0.000 0.426 46 L N 3.711 124.979 121.223 0.074 0.000 2.360 46 L HA 0.127 4.467 4.340 -0.000 0.000 0.276 46 L C 0.033 176.866 176.870 -0.061 0.000 1.121 46 L CA 0.496 55.207 54.840 -0.215 0.000 0.845 46 L CB 0.186 41.948 42.059 -0.494 0.000 1.143 46 L HN 0.753 nan 8.230 nan 0.000 0.452 47 L N 4.823 126.009 121.223 -0.061 0.000 2.347 47 L HA 0.353 4.693 4.340 -0.000 0.000 0.196 47 L C 0.197 177.167 176.870 0.165 0.000 1.072 47 L CA 0.192 55.047 54.840 0.025 0.000 0.817 47 L CB 0.130 42.154 42.059 -0.058 0.000 1.029 47 L HN 0.491 nan 8.230 nan 0.000 0.478 48 I N -0.946 119.732 120.570 0.180 0.000 2.647 48 I HA 0.280 4.450 4.170 -0.000 0.000 0.295 48 I C -1.168 175.121 176.117 0.287 0.000 1.078 48 I CA -0.763 60.701 61.300 0.275 0.000 1.048 48 I CB 2.318 40.505 38.000 0.311 0.000 1.239 48 I HN -0.022 nan 8.210 nan 0.000 0.421 49 Y N 1.490 121.905 120.300 0.192 0.000 2.605 49 Y HA 0.591 5.141 4.550 -0.000 0.000 0.343 49 Y C 0.438 176.493 175.900 0.258 0.000 1.036 49 Y CA -1.548 56.641 58.100 0.149 0.000 1.065 49 Y CB 1.334 39.825 38.460 0.052 0.000 1.288 49 Y HN 0.495 nan 8.280 nan 0.000 0.481 50 S N 0.688 116.559 115.700 0.285 0.000 3.491 50 S HA -0.121 4.349 4.470 -0.000 0.000 0.371 50 S C 1.023 175.770 174.600 0.245 0.000 0.980 50 S CA 1.533 59.864 58.200 0.218 0.000 1.204 50 S CB -1.889 61.377 63.200 0.110 0.000 0.915 50 S HN 2.185 nan 8.310 nan 0.000 0.482 51 A N -0.956 122.009 122.820 0.241 0.000 3.275 51 A HA -0.335 3.985 4.320 -0.000 0.000 0.241 51 A C 1.595 179.360 177.584 0.302 0.000 0.607 51 A CA 2.341 54.587 52.037 0.348 0.000 1.181 51 A CB -2.164 17.116 19.000 0.466 0.000 1.304 51 A HN 2.148 nan 8.150 nan 0.000 0.682 52 S N -2.517 113.294 115.700 0.185 0.000 2.993 52 S HA 0.610 5.080 4.470 -0.000 0.000 0.257 52 S C -0.231 174.231 174.600 -0.229 0.000 0.997 52 S CA 0.164 58.357 58.200 -0.011 0.000 1.191 52 S CB -0.127 63.014 63.200 -0.098 0.000 1.143 52 S HN 0.768 nan 8.310 nan 0.000 0.655 53 F N 2.508 122.297 119.950 -0.267 0.000 2.385 53 F HA 0.462 4.989 4.527 -0.000 0.000 0.360 53 F C 0.451 176.139 175.800 -0.187 0.000 1.122 53 F CA -1.141 56.623 58.000 -0.394 0.000 1.090 53 F CB 1.205 39.621 39.000 -0.973 0.000 1.150 53 F HN 0.149 nan 8.300 nan 0.000 0.472 54 L N 5.341 126.634 121.223 0.118 0.000 2.660 54 L HA -0.116 4.224 4.340 -0.000 0.000 0.272 54 L C -0.110 176.998 176.870 0.397 0.000 1.194 54 L CA 0.186 55.156 54.840 0.217 0.000 0.945 54 L CB -0.026 42.118 42.059 0.142 0.000 1.212 54 L HN 0.564 nan 8.230 nan 0.000 0.490 55 Y N 4.498 124.971 120.300 0.288 0.000 2.357 55 Y HA -0.032 4.518 4.550 -0.000 0.000 0.340 55 Y C 0.823 176.817 175.900 0.156 0.000 1.260 55 Y CA -0.110 58.156 58.100 0.277 0.000 1.425 55 Y CB 0.868 39.433 38.460 0.174 0.000 1.326 55 Y HN 0.588 nan 8.280 nan 0.000 0.580 56 S N 2.715 118.025 115.700 -0.649 0.000 2.575 56 S HA 0.264 4.734 4.470 -0.000 0.000 0.295 56 S C 0.900 175.266 174.600 -0.390 0.000 1.267 56 S CA 0.908 58.815 58.200 -0.490 0.000 1.074 56 S CB -0.852 62.043 63.200 -0.507 0.000 0.829 56 S HN 1.532 nan 8.310 nan 0.000 0.497 57 G N 3.130 111.837 108.800 -0.156 0.000 2.225 57 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.267 57 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.267 57 G C 0.039 174.927 174.900 -0.019 0.000 1.024 57 G CA 0.280 45.335 45.100 -0.075 0.000 0.784 57 G HN 0.863 nan 8.290 nan 0.000 0.507 58 V N 0.781 120.703 119.914 0.014 0.000 2.481 58 V HA 0.451 4.571 4.120 -0.000 0.000 0.286 58 V C -1.354 174.824 176.094 0.139 0.000 1.042 58 V CA -1.681 60.659 62.300 0.067 0.000 0.928 58 V CB 1.602 33.463 31.823 0.065 0.000 0.986 58 V HN 0.133 nan 8.190 nan 0.000 0.462 59 P HA 0.055 nan 4.420 nan 0.000 0.265 59 P C 0.847 178.292 177.300 0.242 0.000 1.193 59 P CA 0.073 63.313 63.100 0.233 0.000 0.765 59 P CB 0.524 32.399 31.700 0.292 0.000 0.823 60 S N 3.612 119.386 115.700 0.124 0.000 2.500 60 S HA -0.214 4.256 4.470 -0.000 0.000 0.239 60 S C 1.659 176.288 174.600 0.048 0.000 0.989 60 S CA 0.621 58.872 58.200 0.084 0.000 0.951 60 S CB -0.718 62.505 63.200 0.039 0.000 0.759 60 S HN 0.574 nan 8.310 nan 0.000 0.523 61 R N 0.397 120.905 120.500 0.012 0.000 2.200 61 R HA 0.001 4.341 4.340 -0.000 0.000 0.234 61 R C -0.352 175.779 176.300 -0.281 0.000 1.127 61 R CA 0.651 56.657 56.100 -0.157 0.000 0.989 61 R CB -0.514 29.643 30.300 -0.237 0.000 0.869 61 R HN 0.428 nan 8.270 nan 0.000 0.459 62 F N 1.137 121.064 119.950 -0.037 0.000 2.410 62 F HA 0.307 4.833 4.527 -0.000 0.000 0.348 62 F C 0.486 176.244 175.800 -0.071 0.000 1.106 62 F CA -0.134 57.828 58.000 -0.063 0.000 1.163 62 F CB 1.661 40.653 39.000 -0.014 0.000 1.129 62 F HN -0.014 nan 8.300 nan 0.000 0.516 63 S N 1.890 117.612 115.700 0.038 0.000 2.564 63 S HA 0.865 5.335 4.470 -0.000 0.000 0.274 63 S C -0.722 173.835 174.600 -0.072 0.000 1.124 63 S CA -0.500 57.686 58.200 -0.023 0.000 0.869 63 S CB 1.681 64.841 63.200 -0.065 0.000 1.105 63 S HN 0.945 nan 8.310 nan 0.000 0.472 64 G N 1.441 110.217 108.800 -0.039 0.000 2.542 64 G HA2 0.675 4.635 3.960 -0.000 0.000 0.311 64 G HA3 0.675 4.635 3.960 -0.000 0.000 0.311 64 G C -0.804 174.120 174.900 0.040 0.000 1.298 64 G CA -0.489 44.611 45.100 -0.001 0.000 0.973 64 G HN 1.262 nan 8.290 nan 0.000 0.487 65 S N 0.154 115.903 115.700 0.082 0.000 2.661 65 S HA 0.839 5.309 4.470 -0.000 0.000 0.285 65 S C -0.548 174.103 174.600 0.084 0.000 1.138 65 S CA -1.074 57.164 58.200 0.062 0.000 0.855 65 S CB 2.469 65.659 63.200 -0.015 0.000 1.136 65 S HN 1.026 nan 8.310 nan 0.000 0.484 66 R N -0.504 119.965 120.500 -0.053 0.000 2.740 66 R HA 0.775 5.115 4.340 -0.000 0.000 0.282 66 R C -1.220 174.913 176.300 -0.279 0.000 0.969 66 R CA -0.352 55.544 56.100 -0.340 0.000 0.918 66 R CB 1.972 32.055 30.300 -0.362 0.000 1.175 66 R HN 0.733 nan 8.270 nan 0.000 0.464 67 S N 2.879 118.367 115.700 -0.355 0.000 2.356 67 S HA 0.481 4.951 4.470 -0.000 0.000 0.171 67 S C 0.308 174.774 174.600 -0.223 0.000 1.399 67 S CA 0.286 58.360 58.200 -0.209 0.000 1.225 67 S CB 0.097 63.219 63.200 -0.130 0.000 1.271 67 S HN 1.300 nan 8.310 nan 0.000 0.427 68 G N 3.488 112.156 108.800 -0.221 0.000 2.595 68 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.297 68 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.297 68 G C 0.925 175.675 174.900 -0.250 0.000 1.181 68 G CA 1.155 46.147 45.100 -0.180 0.000 0.963 68 G HN 1.653 nan 8.290 nan 0.000 0.541 69 T N -1.376 113.085 114.554 -0.155 0.000 3.069 69 T HA 0.372 4.722 4.350 -0.000 0.000 0.252 69 T C 0.338 175.024 174.700 -0.024 0.000 1.053 69 T CA 1.004 63.078 62.100 -0.044 0.000 0.964 69 T CB 0.356 69.242 68.868 0.030 0.000 1.005 69 T HN 0.491 nan 8.240 nan 0.000 0.532 70 D N 1.010 121.311 120.400 -0.166 0.000 2.198 70 D HA 0.429 5.069 4.640 -0.000 0.000 0.245 70 D C -1.287 174.888 176.300 -0.208 0.000 1.079 70 D CA -0.192 53.777 54.000 -0.051 0.000 0.854 70 D CB 1.091 41.877 40.800 -0.024 0.000 1.148 70 D HN 0.206 nan 8.370 nan 0.000 0.456 71 F N 0.531 120.571 119.950 0.149 0.000 2.507 71 F HA 0.274 4.801 4.527 -0.000 0.000 0.325 71 F C 0.476 176.509 175.800 0.390 0.000 1.116 71 F CA -0.495 57.656 58.000 0.252 0.000 0.930 71 F CB 2.252 41.401 39.000 0.248 0.000 1.146 71 F HN -0.051 nan 8.300 nan 0.000 0.447 72 T N 4.451 119.255 114.554 0.416 0.000 2.841 72 T HA 0.451 4.801 4.350 -0.000 0.000 0.285 72 T C -1.207 173.420 174.700 -0.121 0.000 0.991 72 T CA -0.482 61.713 62.100 0.157 0.000 0.966 72 T CB 1.462 70.349 68.868 0.030 0.000 0.962 72 T HN 0.368 nan 8.240 nan 0.000 0.438 73 L N 3.579 124.406 121.223 -0.660 0.000 2.292 73 L HA 0.632 4.972 4.340 -0.000 0.000 0.284 73 L C -0.260 176.318 176.870 -0.487 0.000 1.065 73 L CA 0.380 54.663 54.840 -0.928 0.000 0.806 73 L CB 1.076 42.138 42.059 -1.661 0.000 1.175 73 L HN 0.601 nan 8.230 nan 0.000 0.431 74 T N 6.571 120.927 114.554 -0.331 0.000 2.809 74 T HA 0.538 4.888 4.350 -0.000 0.000 0.284 74 T C -0.169 174.358 174.700 -0.290 0.000 0.992 74 T CA -0.178 61.765 62.100 -0.262 0.000 0.957 74 T CB 0.676 69.433 68.868 -0.184 0.000 0.942 74 T HN 0.407 nan 8.240 nan 0.000 0.439 75 I N 3.244 123.597 120.570 -0.362 0.000 2.304 75 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 75 I C 1.548 177.458 176.117 -0.345 0.000 1.018 75 I CA -0.346 60.648 61.300 -0.508 0.000 1.260 75 I CB 1.494 39.161 38.000 -0.555 0.000 1.390 75 I HN 0.729 nan 8.210 nan 0.000 0.475 76 S N 3.049 118.563 115.700 -0.311 0.000 2.458 76 S HA -0.011 4.459 4.470 -0.000 0.000 0.223 76 S C 0.891 175.389 174.600 -0.170 0.000 1.019 76 S CA 0.232 58.312 58.200 -0.201 0.000 0.937 76 S CB 0.206 63.312 63.200 -0.156 0.000 0.788 76 S HN 0.613 nan 8.310 nan 0.000 0.511 77 S N 1.160 116.744 115.700 -0.193 0.000 2.524 77 S HA 0.485 4.955 4.470 -0.000 0.000 0.227 77 S C -0.758 173.751 174.600 -0.152 0.000 1.304 77 S CA -0.829 57.286 58.200 -0.141 0.000 1.185 77 S CB 0.298 63.436 63.200 -0.103 0.000 1.104 77 S HN 0.426 nan 8.310 nan 0.000 0.475 78 L N 4.217 125.355 121.223 -0.141 0.000 2.540 78 L HA 0.334 4.674 4.340 -0.000 0.000 0.276 78 L C -0.086 176.741 176.870 -0.072 0.000 1.212 78 L CA 1.223 55.990 54.840 -0.122 0.000 0.893 78 L CB 0.434 42.443 42.059 -0.084 0.000 1.138 78 L HN 0.645 nan 8.230 nan 0.000 0.491 79 Q N 5.627 125.401 119.800 -0.043 0.000 2.297 79 Q HA 0.400 4.740 4.340 -0.000 0.000 0.268 79 Q C -1.826 174.197 176.000 0.038 0.000 1.045 79 Q CA -2.177 53.624 55.803 -0.004 0.000 0.861 79 Q CB 1.104 29.849 28.738 0.012 0.000 1.344 79 Q HN 0.353 nan 8.270 nan 0.000 0.452 80 P HA -0.209 nan 4.420 nan 0.000 0.216 80 P C 0.132 177.494 177.300 0.103 0.000 1.150 80 P CA 1.568 64.688 63.100 0.033 0.000 0.843 80 P CB 0.354 32.045 31.700 -0.014 0.000 0.787 81 E N -0.930 119.337 120.200 0.111 0.000 2.472 81 E HA -0.116 4.233 4.350 -0.000 0.000 0.200 81 E C 0.904 177.641 176.600 0.228 0.000 1.046 81 E CA 0.716 57.208 56.400 0.153 0.000 0.871 81 E CB -0.751 29.027 29.700 0.130 0.000 0.806 81 E HN 0.319 nan 8.360 nan 0.000 0.533 82 D N 0.218 120.770 120.400 0.253 0.000 2.340 82 D HA -0.009 4.631 4.640 -0.000 0.000 0.220 82 D C -0.336 176.179 176.300 0.358 0.000 1.039 82 D CA -0.077 54.137 54.000 0.357 0.000 0.866 82 D CB -0.195 40.769 40.800 0.274 0.000 0.913 82 D HN 0.159 nan 8.370 nan 0.000 0.523 83 F N 2.039 122.076 119.950 0.146 0.000 2.571 83 F HA 0.328 4.855 4.527 -0.000 0.000 0.384 83 F C 0.092 175.939 175.800 0.078 0.000 1.058 83 F CA -0.319 57.748 58.000 0.110 0.000 1.200 83 F CB 0.229 39.254 39.000 0.041 0.000 1.077 83 F HN -0.029 nan 8.300 nan 0.000 0.558 84 A N 3.539 125.965 122.820 -0.656 0.000 2.489 84 A HA 0.479 4.799 4.320 -0.000 0.000 0.293 84 A C -0.852 176.405 177.584 -0.545 0.000 1.004 84 A CA -0.822 50.831 52.037 -0.641 0.000 0.626 84 A CB 0.269 18.919 19.000 -0.583 0.000 1.345 84 A HN 0.598 nan 8.150 nan 0.000 0.447 85 T N 1.260 115.521 114.554 -0.488 0.000 2.845 85 T HA 0.610 4.960 4.350 -0.000 0.000 0.288 85 T C -1.035 173.327 174.700 -0.563 0.000 0.980 85 T CA 0.507 62.362 62.100 -0.409 0.000 1.071 85 T CB 0.148 68.823 68.868 -0.321 0.000 0.941 85 T HN 0.367 nan 8.240 nan 0.000 0.487 86 Y N 1.131 121.286 120.300 -0.241 0.000 2.429 86 Y HA 0.553 5.103 4.550 -0.000 0.000 0.342 86 Y C -0.674 175.159 175.900 -0.112 0.000 1.004 86 Y CA -1.082 57.010 58.100 -0.013 0.000 1.075 86 Y CB 1.578 40.104 38.460 0.109 0.000 1.214 86 Y HN 0.599 nan 8.280 nan 0.000 0.455 87 Y N 1.558 122.160 120.300 0.503 0.000 2.354 87 Y HA 0.436 4.985 4.550 -0.000 0.000 0.330 87 Y C -0.102 175.976 175.900 0.296 0.000 1.011 87 Y CA -1.403 56.908 58.100 0.353 0.000 1.099 87 Y CB 1.275 39.852 38.460 0.195 0.000 1.179 87 Y HN 0.792 nan 8.280 nan 0.000 0.442 88 c N 1.764 120.338 118.600 -0.043 0.000 2.520 88 c HA 0.705 5.275 4.570 -0.000 0.000 0.376 88 c C -0.221 173.807 174.090 -0.104 0.000 1.268 88 c CA -0.477 55.424 56.329 -0.713 0.000 2.414 88 c CB 0.969 42.755 42.510 -1.206 0.000 2.521 88 c HN 0.909 nan 8.230 nan 0.000 0.618 89 Q N 1.192 120.874 119.800 -0.197 0.000 2.345 89 Q HA 0.488 4.828 4.340 -0.000 0.000 0.275 89 Q C -1.451 174.389 176.000 -0.266 0.000 1.063 89 Q CA -0.195 55.505 55.803 -0.170 0.000 0.819 89 Q CB 2.068 30.766 28.738 -0.067 0.000 1.356 89 Q HN 0.929 nan 8.270 nan 0.000 0.418 90 Q N 2.673 122.305 119.800 -0.280 0.000 2.271 90 Q HA 0.288 4.628 4.340 -0.000 0.000 0.258 90 Q C -0.632 175.268 176.000 -0.166 0.000 0.936 90 Q CA -0.255 55.386 55.803 -0.270 0.000 0.909 90 Q CB 0.955 29.541 28.738 -0.252 0.000 1.253 90 Q HN 0.755 nan 8.270 nan 0.000 0.440 91 H N 1.960 120.963 119.070 -0.111 0.000 2.510 91 H HA 0.145 4.701 4.556 -0.000 0.000 0.266 91 H C -0.443 174.868 175.328 -0.027 0.000 1.146 91 H CA -0.523 55.474 56.048 -0.085 0.000 0.993 91 H CB -0.047 29.662 29.762 -0.089 0.000 1.727 91 H HN 0.797 nan 8.280 nan 0.000 0.590 92 Y N 3.386 123.525 120.300 -0.268 0.000 2.200 92 Y HA -0.095 4.455 4.550 -0.000 0.000 0.290 92 Y C 0.951 176.808 175.900 -0.072 0.000 1.137 92 Y CA 1.740 59.738 58.100 -0.171 0.000 1.163 92 Y CB 0.312 38.682 38.460 -0.150 0.000 0.988 92 Y HN 0.388 nan 8.280 nan 0.000 0.518 93 T N -2.773 111.758 114.554 -0.038 0.000 2.926 93 T HA 0.501 4.851 4.350 -0.000 0.000 0.289 93 T C -0.336 174.332 174.700 -0.053 0.000 1.054 93 T CA -0.811 61.241 62.100 -0.081 0.000 1.015 93 T CB 1.764 70.637 68.868 0.008 0.000 1.167 93 T HN -0.054 nan 8.240 nan 0.000 0.526 94 T N 3.343 117.863 114.554 -0.057 0.000 2.829 94 T HA 0.592 4.942 4.350 -0.000 0.000 0.282 94 T C -2.123 172.553 174.700 -0.040 0.000 0.990 94 T CA -0.788 61.282 62.100 -0.050 0.000 1.028 94 T CB 0.881 69.719 68.868 -0.051 0.000 0.951 94 T HN 0.671 nan 8.240 nan 0.000 0.460 95 P HA 0.296 nan 4.420 nan 0.000 0.272 95 P C -2.785 174.464 177.300 -0.084 0.000 1.223 95 P CA -1.508 61.556 63.100 -0.060 0.000 0.784 95 P CB -0.142 31.526 31.700 -0.053 0.000 0.923 96 P HA 0.121 nan 4.420 nan 0.000 0.275 96 P C -0.499 176.631 177.300 -0.283 0.000 1.227 96 P CA 0.137 63.123 63.100 -0.190 0.000 0.781 96 P CB 0.510 32.071 31.700 -0.233 0.000 0.906 97 T N -0.402 113.970 114.554 -0.304 0.000 2.893 97 T HA 0.604 4.954 4.350 -0.000 0.000 0.291 97 T C -0.416 174.072 174.700 -0.353 0.000 1.028 97 T CA -0.594 61.337 62.100 -0.281 0.000 0.995 97 T CB 0.656 69.456 68.868 -0.113 0.000 1.051 97 T HN 0.019 nan 8.240 nan 0.000 0.470 98 F N 1.365 121.279 119.950 -0.060 0.000 2.394 98 F HA 0.605 5.132 4.527 -0.000 0.000 0.340 98 F C 1.423 177.232 175.800 0.014 0.000 1.105 98 F CA -0.330 57.645 58.000 -0.043 0.000 1.124 98 F CB 0.900 39.837 39.000 -0.103 0.000 1.145 98 F HN 0.974 nan 8.300 nan 0.000 0.505 99 G N 1.670 110.630 108.800 0.266 0.000 2.636 99 G HA2 0.079 4.039 3.960 -0.000 0.000 0.246 99 G HA3 0.079 4.039 3.960 -0.000 0.000 0.246 99 G C 0.426 175.510 174.900 0.307 0.000 1.216 99 G CA -0.466 44.764 45.100 0.216 0.000 0.854 99 G HN 0.788 nan 8.290 nan 0.000 0.572 100 Q N -0.001 119.926 119.800 0.211 0.000 2.439 100 Q HA 0.171 4.511 4.340 -0.000 0.000 0.211 100 Q C 1.375 177.490 176.000 0.191 0.000 0.978 100 Q CA 0.652 56.573 55.803 0.197 0.000 0.897 100 Q CB -0.148 28.661 28.738 0.119 0.000 0.956 100 Q HN 1.091 nan 8.270 nan 0.000 0.483 101 G N 0.728 109.571 108.800 0.072 0.000 2.705 101 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 101 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 101 G C -0.537 174.261 174.900 -0.171 0.000 1.285 101 G CA -0.235 44.601 45.100 -0.439 0.000 0.800 101 G HN 0.158 nan 8.290 nan 0.000 0.611 102 T N 0.881 115.350 114.554 -0.142 0.000 2.881 102 T HA 0.591 4.941 4.350 -0.000 0.000 0.291 102 T C -0.167 174.541 174.700 0.013 0.000 0.990 102 T CA -0.659 61.437 62.100 -0.007 0.000 0.976 102 T CB 1.380 70.294 68.868 0.077 0.000 0.970 102 T HN 0.620 nan 8.240 nan 0.000 0.438 103 K N 4.147 124.543 120.400 -0.008 0.000 2.349 103 K HA 0.341 4.661 4.320 -0.000 0.000 0.288 103 K C -0.664 175.966 176.600 0.049 0.000 1.058 103 K CA -0.283 55.993 56.287 -0.019 0.000 0.953 103 K CB 0.900 33.389 32.500 -0.019 0.000 0.997 103 K HN 0.581 nan 8.250 nan 0.000 0.477 104 V N 5.665 125.624 119.914 0.075 0.000 2.350 104 V HA 0.176 4.296 4.120 -0.000 0.000 0.276 104 V C 0.084 176.269 176.094 0.151 0.000 1.028 104 V CA -0.553 61.823 62.300 0.128 0.000 0.860 104 V CB 1.117 33.074 31.823 0.223 0.000 0.990 104 V HN 0.670 nan 8.190 nan 0.000 0.453 105 E N 5.002 125.328 120.200 0.211 0.000 2.212 105 E HA 0.630 4.980 4.350 -0.000 0.000 0.270 105 E C -1.167 175.594 176.600 0.268 0.000 0.956 105 E CA -0.881 55.727 56.400 0.348 0.000 0.825 105 E CB 2.647 32.549 29.700 0.336 0.000 1.167 105 E HN 0.457 nan 8.360 nan 0.000 0.400 106 I N 1.925 122.650 120.570 0.258 0.000 2.354 106 I HA 0.159 4.329 4.170 -0.000 0.000 0.292 106 I C -0.022 176.109 176.117 0.023 0.000 0.989 106 I CA -0.378 60.981 61.300 0.099 0.000 1.188 106 I CB 1.065 39.087 38.000 0.036 0.000 1.342 106 I HN 0.217 nan 8.210 nan 0.000 0.457 107 K N 7.175 127.580 120.400 0.009 0.000 2.285 107 K HA 0.387 4.707 4.320 -0.000 0.000 0.286 107 K C -0.122 176.317 176.600 -0.268 0.000 1.072 107 K CA -0.464 55.804 56.287 -0.032 0.000 0.913 107 K CB 0.738 33.292 32.500 0.091 0.000 1.067 107 K HN 0.579 nan 8.250 nan 0.000 0.479 108 R N 0.753 120.829 120.500 -0.707 0.000 3.024 108 R HA 0.454 4.794 4.340 -0.000 0.000 0.224 108 R C -0.272 175.863 176.300 -0.274 0.000 1.490 108 R CA -0.871 54.930 56.100 -0.498 0.000 1.057 108 R CB 0.098 30.065 30.300 -0.554 0.000 1.723 108 R HN 0.117 nan 8.270 nan 0.000 0.520 109 T N 0.703 115.172 114.554 -0.141 0.000 2.904 109 T HA 0.205 4.555 4.350 -0.000 0.000 0.290 109 T C 0.051 174.819 174.700 0.114 0.000 1.018 109 T CA -0.544 61.558 62.100 0.004 0.000 1.075 109 T CB 1.037 69.901 68.868 -0.005 0.000 0.986 109 T HN 0.274 nan 8.240 nan 0.000 0.523 110 V N 2.184 122.207 119.914 0.182 0.000 2.788 110 V HA 0.363 4.483 4.120 -0.000 0.000 0.307 110 V C 0.519 176.752 176.094 0.231 0.000 1.069 110 V CA 0.121 62.577 62.300 0.260 0.000 1.173 110 V CB 0.566 32.498 31.823 0.182 0.000 0.925 110 V HN 1.024 nan 8.190 nan 0.000 0.492 111 A N 4.611 127.621 122.820 0.317 0.000 2.499 111 A HA 0.770 5.090 4.320 -0.000 0.000 0.280 111 A C 0.008 177.719 177.584 0.211 0.000 1.135 111 A CA -0.112 52.059 52.037 0.223 0.000 0.744 111 A CB 0.940 20.054 19.000 0.190 0.000 1.213 111 A HN 1.417 nan 8.150 nan 0.000 0.434 112 A N 4.610 127.512 122.820 0.137 0.000 2.540 112 A HA 0.558 4.878 4.320 -0.000 0.000 0.239 112 A C -2.100 175.468 177.584 -0.026 0.000 1.061 112 A CA -0.572 51.500 52.037 0.057 0.000 0.758 112 A CB -0.452 18.573 19.000 0.041 0.000 0.991 112 A HN 0.565 nan 8.150 nan 0.000 0.502 113 P HA 0.218 nan 4.420 nan 0.000 0.278 113 P C -0.522 176.672 177.300 -0.177 0.000 1.238 113 P CA -0.297 62.712 63.100 -0.152 0.000 0.794 113 P CB 1.014 32.464 31.700 -0.417 0.000 0.955 114 S N 0.943 116.540 115.700 -0.172 0.000 2.499 114 S HA 0.287 4.757 4.470 -0.000 0.000 0.275 114 S C 0.229 174.381 174.600 -0.747 0.000 1.257 114 S CA -0.488 57.473 58.200 -0.398 0.000 1.050 114 S CB 0.206 63.256 63.200 -0.251 0.000 0.937 114 S HN 0.194 nan 8.310 nan 0.000 0.490 115 V N 4.777 124.196 119.914 -0.826 0.000 2.435 115 V HA 0.622 4.742 4.120 -0.000 0.000 0.290 115 V C -0.879 174.690 176.094 -0.875 0.000 1.030 115 V CA -0.593 61.296 62.300 -0.684 0.000 0.881 115 V CB 0.716 32.316 31.823 -0.371 0.000 0.983 115 V HN 0.737 nan 8.190 nan 0.000 0.445 116 F N 4.313 124.223 119.950 -0.067 0.000 2.578 116 F HA 0.630 5.157 4.527 -0.000 0.000 0.311 116 F C -0.431 175.262 175.800 -0.178 0.000 1.094 116 F CA -0.909 56.996 58.000 -0.158 0.000 0.923 116 F CB 1.689 40.566 39.000 -0.205 0.000 1.230 116 F HN 0.186 nan 8.300 nan 0.000 0.450 117 I N 2.718 123.253 120.570 -0.058 0.000 2.530 117 I HA 0.502 4.672 4.170 -0.000 0.000 0.297 117 I C -1.532 174.452 176.117 -0.222 0.000 1.011 117 I CA -1.373 59.960 61.300 0.055 0.000 1.107 117 I CB 1.542 39.693 38.000 0.251 0.000 1.285 117 I HN 0.413 nan 8.210 nan 0.000 0.436 118 F N 7.747 127.833 119.950 0.227 0.000 2.553 118 F HA 0.450 4.977 4.527 -0.000 0.000 0.335 118 F C -2.044 173.720 175.800 -0.060 0.000 1.148 118 F CA -1.939 56.084 58.000 0.038 0.000 0.963 118 F CB 1.583 40.615 39.000 0.055 0.000 1.217 118 F HN 0.247 nan 8.300 nan 0.000 0.441 119 P HA 0.131 nan 4.420 nan 0.000 0.272 119 P C -2.584 174.611 177.300 -0.174 0.000 1.230 119 P CA -1.307 61.487 63.100 -0.510 0.000 0.788 119 P CB -0.076 30.990 31.700 -1.057 0.000 0.949 120 P HA -0.054 nan 4.420 nan 0.000 0.263 120 P C 0.334 177.540 177.300 -0.158 0.000 1.175 120 P CA 0.546 63.511 63.100 -0.225 0.000 0.761 120 P CB -0.027 31.413 31.700 -0.433 0.000 0.794 121 S N 1.201 116.830 115.700 -0.118 0.000 2.585 121 S HA 0.069 4.539 4.470 -0.000 0.000 0.273 121 S C 0.994 175.549 174.600 -0.075 0.000 1.339 121 S CA -0.473 57.676 58.200 -0.085 0.000 1.028 121 S CB 0.548 63.704 63.200 -0.074 0.000 0.906 121 S HN 0.415 nan 8.310 nan 0.000 0.528 122 D N 0.802 121.172 120.400 -0.049 0.000 2.182 122 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 122 D C 1.598 177.878 176.300 -0.034 0.000 0.986 122 D CA 1.461 55.442 54.000 -0.031 0.000 0.847 122 D CB 0.008 40.798 40.800 -0.016 0.000 0.942 122 D HN 0.729 nan 8.370 nan 0.000 0.467 123 E N 1.273 121.449 120.200 -0.040 0.000 2.051 123 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 123 E C 1.970 178.544 176.600 -0.045 0.000 0.991 123 E CA 1.022 57.400 56.400 -0.038 0.000 0.799 123 E CB -0.242 29.436 29.700 -0.037 0.000 0.748 123 E HN 0.274 nan 8.360 nan 0.000 0.449 124 Q N -0.237 119.526 119.800 -0.061 0.000 2.084 124 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 124 Q C 2.321 178.279 176.000 -0.071 0.000 0.978 124 Q CA 1.335 57.095 55.803 -0.071 0.000 0.844 124 Q CB -0.152 28.529 28.738 -0.095 0.000 0.898 124 Q HN 0.331 nan 8.270 nan 0.000 0.426 125 L N 1.010 122.186 121.223 -0.077 0.000 1.997 125 L HA -0.267 4.073 4.340 -0.000 0.000 0.216 125 L C 2.399 179.253 176.870 -0.026 0.000 1.074 125 L CA 2.172 56.976 54.840 -0.059 0.000 0.763 125 L CB -0.604 41.436 42.059 -0.031 0.000 0.890 125 L HN 0.295 nan 8.230 nan 0.000 0.434 126 K N -1.387 119.002 120.400 -0.019 0.000 2.574 126 K HA -0.062 4.258 4.320 -0.000 0.000 0.193 126 K C 1.448 178.040 176.600 -0.014 0.000 1.035 126 K CA 1.041 57.322 56.287 -0.010 0.000 0.982 126 K CB -0.029 32.467 32.500 -0.008 0.000 0.795 126 K HN -0.013 nan 8.250 nan 0.000 0.491 127 S N -0.438 115.248 115.700 -0.022 0.000 2.554 127 S HA 0.262 4.732 4.470 -0.000 0.000 0.226 127 S C 0.939 175.527 174.600 -0.020 0.000 0.980 127 S CA 0.183 58.370 58.200 -0.021 0.000 0.939 127 S CB 0.374 63.558 63.200 -0.027 0.000 0.832 127 S HN 0.741 nan 8.310 nan 0.000 0.486 128 G N 0.539 109.328 108.800 -0.019 0.000 2.194 128 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.236 128 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.236 128 G C 0.231 175.118 174.900 -0.021 0.000 0.987 128 G CA 0.312 45.405 45.100 -0.012 0.000 0.635 128 G HN 0.515 nan 8.290 nan 0.000 0.520 129 T N 0.054 114.582 114.554 -0.043 0.000 2.916 129 T HA 0.819 5.169 4.350 -0.000 0.000 0.292 129 T C -0.493 174.136 174.700 -0.118 0.000 1.055 129 T CA 0.434 62.497 62.100 -0.061 0.000 1.009 129 T CB 1.960 70.797 68.868 -0.052 0.000 1.118 129 T HN 1.560 nan 8.240 nan 0.000 0.497 130 A N 1.461 124.184 122.820 -0.161 0.000 2.408 130 A HA 0.698 5.018 4.320 -0.000 0.000 0.295 130 A C -0.623 176.820 177.584 -0.234 0.000 1.040 130 A CA -0.704 51.157 52.037 -0.294 0.000 0.707 130 A CB 1.298 19.952 19.000 -0.577 0.000 1.235 130 A HN 0.625 nan 8.150 nan 0.000 0.418 131 S N 1.357 116.936 115.700 -0.202 0.000 2.438 131 S HA 0.502 4.972 4.470 -0.000 0.000 0.316 131 S C -0.081 174.444 174.600 -0.126 0.000 1.084 131 S CA -0.520 57.594 58.200 -0.143 0.000 1.107 131 S CB 1.176 64.325 63.200 -0.085 0.000 0.981 131 S HN 0.628 nan 8.310 nan 0.000 0.466 132 V N 3.994 123.829 119.914 -0.130 0.000 2.465 132 V HA 0.448 4.568 4.120 -0.000 0.000 0.279 132 V C 0.017 176.202 176.094 0.151 0.000 1.045 132 V CA -0.522 61.787 62.300 0.014 0.000 0.938 132 V CB 1.219 33.017 31.823 -0.041 0.000 0.986 132 V HN 0.640 nan 8.190 nan 0.000 0.467 133 V N 3.929 124.090 119.914 0.412 0.000 2.656 133 V HA 0.495 4.615 4.120 -0.000 0.000 0.307 133 V C -0.450 176.060 176.094 0.692 0.000 1.051 133 V CA -0.494 62.105 62.300 0.500 0.000 0.893 133 V CB 1.954 33.955 31.823 0.296 0.000 0.999 133 V HN 1.053 nan 8.190 nan 0.000 0.426 134 c N 7.180 126.141 118.600 0.601 0.000 2.381 134 c HA 0.822 5.392 4.570 -0.000 0.000 0.328 134 c C -0.928 173.320 174.090 0.263 0.000 1.190 134 c CA -0.603 55.932 56.329 0.343 0.000 1.369 134 c CB 0.236 42.701 42.510 -0.074 0.000 2.029 134 c HN 0.915 nan 8.230 nan 0.000 0.448 135 L N 6.608 128.013 121.223 0.305 0.000 2.346 135 L HA 0.888 5.228 4.340 -0.000 0.000 0.276 135 L C -1.490 175.475 176.870 0.158 0.000 1.006 135 L CA -0.217 54.812 54.840 0.315 0.000 0.817 135 L CB 1.559 43.934 42.059 0.526 0.000 1.272 135 L HN 0.625 nan 8.230 nan 0.000 0.421 136 L N 5.127 126.416 121.223 0.111 0.000 2.316 136 L HA 0.519 4.859 4.340 -0.000 0.000 0.280 136 L C -0.182 176.827 176.870 0.231 0.000 1.006 136 L CA -0.115 54.718 54.840 -0.012 0.000 0.836 136 L CB 1.127 43.032 42.059 -0.256 0.000 1.221 136 L HN 0.622 nan 8.230 nan 0.000 0.418 137 N N 3.790 122.613 118.700 0.204 0.000 2.408 137 N HA 0.279 5.019 4.740 -0.000 0.000 0.280 137 N C -0.722 174.940 175.510 0.253 0.000 1.002 137 N CA -0.373 52.848 53.050 0.285 0.000 0.907 137 N CB 0.826 39.543 38.487 0.383 0.000 1.161 137 N HN 0.619 nan 8.380 nan 0.000 0.488 138 N N 2.239 121.065 118.700 0.210 0.000 2.699 138 N HA -0.197 4.543 4.740 -0.000 0.000 0.257 138 N C -1.254 174.344 175.510 0.148 0.000 1.077 138 N CA 0.866 53.977 53.050 0.101 0.000 0.702 138 N CB -1.472 37.064 38.487 0.081 0.000 0.886 138 N HN 0.453 nan 8.380 nan 0.000 0.549 139 F N -1.316 118.644 119.950 0.017 0.000 2.579 139 F HA 0.825 5.352 4.527 -0.000 0.000 0.324 139 F C -0.525 175.395 175.800 0.200 0.000 1.058 139 F CA -1.276 56.714 58.000 -0.017 0.000 0.944 139 F CB 1.341 40.151 39.000 -0.318 0.000 1.245 139 F HN 0.013 nan 8.300 nan 0.000 0.477 140 Y N 2.411 122.859 120.300 0.247 0.000 2.504 140 Y HA 0.565 5.115 4.550 -0.000 0.000 0.344 140 Y C -2.802 173.387 175.900 0.481 0.000 1.023 140 Y CA -2.283 56.001 58.100 0.307 0.000 1.020 140 Y CB 2.743 41.280 38.460 0.128 0.000 1.282 140 Y HN 0.497 nan 8.280 nan 0.000 0.454 141 P HA 0.173 nan 4.420 nan 0.000 0.289 141 P C 0.104 177.351 177.300 -0.090 0.000 1.299 141 P CA -0.175 62.462 63.100 -0.772 0.000 0.766 141 P CB 1.096 32.427 31.700 -0.614 0.000 1.226 142 R N -0.432 119.854 120.500 -0.357 0.000 2.189 142 R HA -0.027 4.313 4.340 -0.000 0.000 0.223 142 R C 0.570 176.858 176.300 -0.019 0.000 1.092 142 R CA 0.920 56.726 56.100 -0.490 0.000 0.989 142 R CB 0.130 29.803 30.300 -1.045 0.000 0.876 142 R HN 0.477 nan 8.270 nan 0.000 0.457 143 E N 0.489 120.695 120.200 0.010 0.000 2.130 143 E HA 0.346 4.696 4.350 -0.000 0.000 0.284 143 E C -1.444 175.203 176.600 0.078 0.000 1.018 143 E CA -0.188 56.218 56.400 0.011 0.000 0.817 143 E CB 1.573 31.241 29.700 -0.053 0.000 1.078 143 E HN 0.290 nan 8.360 nan 0.000 0.396 144 A N 4.183 127.035 122.820 0.053 0.000 2.539 144 A HA 0.444 4.764 4.320 -0.000 0.000 0.296 144 A C -1.065 176.490 177.584 -0.048 0.000 1.073 144 A CA -0.826 51.205 52.037 -0.011 0.000 0.700 144 A CB 1.709 20.629 19.000 -0.133 0.000 1.296 144 A HN 0.458 nan 8.150 nan 0.000 0.405 145 K N 1.582 121.941 120.400 -0.069 0.000 2.265 145 K HA 0.610 4.930 4.320 -0.000 0.000 0.267 145 K C -1.744 174.794 176.600 -0.104 0.000 0.994 145 K CA -0.267 55.980 56.287 -0.066 0.000 0.860 145 K CB 1.340 33.807 32.500 -0.055 0.000 1.099 145 K HN 0.443 nan 8.250 nan 0.000 0.448 146 V N 5.224 125.078 119.914 -0.099 0.000 2.376 146 V HA 0.262 4.382 4.120 -0.000 0.000 0.287 146 V C -0.752 175.247 176.094 -0.158 0.000 1.015 146 V CA -0.835 61.362 62.300 -0.172 0.000 0.834 146 V CB 1.040 32.758 31.823 -0.174 0.000 1.001 146 V HN 0.838 nan 8.190 nan 0.000 0.428 147 Q N 2.965 122.643 119.800 -0.202 0.000 2.342 147 Q HA 0.658 4.998 4.340 -0.000 0.000 0.267 147 Q C -1.653 174.217 176.000 -0.217 0.000 1.038 147 Q CA -0.763 54.971 55.803 -0.115 0.000 0.832 147 Q CB 2.164 30.877 28.738 -0.043 0.000 1.323 147 Q HN 0.621 nan 8.270 nan 0.000 0.448 148 W N 1.294 122.592 121.300 -0.002 0.000 2.438 148 W HA 0.434 5.093 4.660 -0.000 0.000 0.324 148 W C 0.163 176.652 176.519 -0.049 0.000 1.119 148 W CA -0.593 56.750 57.345 -0.004 0.000 1.221 148 W CB 1.409 30.887 29.460 0.031 0.000 1.253 148 W HN 0.545 nan 8.180 nan 0.000 0.555 149 K N 2.198 122.696 120.400 0.165 0.000 3.122 149 K HA 0.266 4.586 4.320 -0.000 0.000 0.193 149 K C -0.916 175.621 176.600 -0.104 0.000 1.141 149 K CA -0.264 56.028 56.287 0.008 0.000 0.975 149 K CB 0.255 32.735 32.500 -0.033 0.000 1.173 149 K HN 0.254 nan 8.250 nan 0.000 0.546 150 V N 3.208 123.024 119.914 -0.163 0.000 2.539 150 V HA -0.129 3.991 4.120 -0.000 0.000 0.300 150 V C 0.514 176.345 176.094 -0.438 0.000 1.019 150 V CA 0.583 62.611 62.300 -0.454 0.000 1.160 150 V CB -0.196 31.367 31.823 -0.433 0.000 0.901 150 V HN 0.888 nan 8.190 nan 0.000 0.481 151 D N 3.116 123.240 120.400 -0.460 0.000 2.781 151 D HA -0.341 4.299 4.640 -0.000 0.000 0.225 151 D C 0.304 176.479 176.300 -0.209 0.000 1.177 151 D CA 1.411 55.240 54.000 -0.285 0.000 0.620 151 D CB -2.002 38.658 40.800 -0.233 0.000 1.038 151 D HN 1.044 nan 8.370 nan 0.000 0.415 152 N N -3.507 115.083 118.700 -0.182 0.000 3.031 152 N HA -0.112 4.628 4.740 -0.000 0.000 0.232 152 N C -0.286 175.157 175.510 -0.112 0.000 0.958 152 N CA 0.797 53.774 53.050 -0.122 0.000 0.964 152 N CB -1.224 37.207 38.487 -0.094 0.000 1.086 152 N HN 0.774 nan 8.380 nan 0.000 0.558 153 A N 0.318 123.053 122.820 -0.141 0.000 2.342 153 A HA 0.732 5.052 4.320 -0.000 0.000 0.323 153 A C 0.088 177.631 177.584 -0.069 0.000 1.125 153 A CA -0.544 51.427 52.037 -0.110 0.000 0.785 153 A CB 1.007 19.921 19.000 -0.144 0.000 1.221 153 A HN 0.234 nan 8.150 nan 0.000 0.463 154 L N 1.240 122.443 121.223 -0.034 0.000 2.483 154 L HA 0.206 4.546 4.340 -0.000 0.000 0.277 154 L C -0.004 176.880 176.870 0.023 0.000 1.248 154 L CA 1.072 55.916 54.840 0.007 0.000 0.825 154 L CB 0.296 42.358 42.059 0.005 0.000 1.096 154 L HN 0.707 nan 8.230 nan 0.000 0.512 155 Q N 2.121 121.966 119.800 0.074 0.000 2.413 155 Q HA 0.624 4.964 4.340 -0.000 0.000 0.276 155 Q C -1.380 174.666 176.000 0.077 0.000 1.099 155 Q CA -0.721 55.125 55.803 0.073 0.000 0.814 155 Q CB 2.067 30.859 28.738 0.091 0.000 1.379 155 Q HN 0.731 nan 8.270 nan 0.000 0.436 156 S N -0.756 114.975 115.700 0.052 0.000 2.572 156 S HA 0.607 5.077 4.470 -0.000 0.000 0.274 156 S C 0.418 175.041 174.600 0.038 0.000 1.150 156 S CA -0.095 58.134 58.200 0.048 0.000 0.944 156 S CB 1.697 64.917 63.200 0.033 0.000 1.071 156 S HN 0.933 nan 8.310 nan 0.000 0.479 157 G N 2.620 111.444 108.800 0.041 0.000 2.184 157 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.264 157 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.264 157 G C 0.246 175.161 174.900 0.025 0.000 0.975 157 G CA 0.574 45.693 45.100 0.032 0.000 0.642 157 G HN 0.873 nan 8.290 nan 0.000 0.536 158 N N -0.459 118.253 118.700 0.021 0.000 2.235 158 N HA 0.445 5.185 4.740 -0.000 0.000 0.231 158 N C -0.091 175.401 175.510 -0.031 0.000 1.177 158 N CA 0.442 53.488 53.050 -0.007 0.000 0.874 158 N CB 0.916 39.392 38.487 -0.020 0.000 1.097 158 N HN 0.287 nan 8.380 nan 0.000 0.518 159 S N -0.161 115.553 115.700 0.024 0.000 2.548 159 S HA 0.464 4.934 4.470 -0.000 0.000 0.276 159 S C -1.638 173.029 174.600 0.113 0.000 1.129 159 S CA -0.488 57.758 58.200 0.076 0.000 0.931 159 S CB 1.512 64.831 63.200 0.199 0.000 1.068 159 S HN 0.249 nan 8.310 nan 0.000 0.480 160 Q N 1.897 121.775 119.800 0.130 0.000 2.372 160 Q HA 0.441 4.781 4.340 -0.000 0.000 0.273 160 Q C -1.280 174.806 176.000 0.143 0.000 1.078 160 Q CA -0.749 55.123 55.803 0.115 0.000 0.806 160 Q CB 2.567 31.350 28.738 0.075 0.000 1.332 160 Q HN 0.605 nan 8.270 nan 0.000 0.435 161 E N 0.635 120.907 120.200 0.120 0.000 2.214 161 E HA 0.543 4.893 4.350 -0.000 0.000 0.274 161 E C -1.144 175.517 176.600 0.102 0.000 0.977 161 E CA -0.468 56.005 56.400 0.120 0.000 0.827 161 E CB 2.093 31.853 29.700 0.100 0.000 1.130 161 E HN 0.289 nan 8.360 nan 0.000 0.394 162 S N 1.675 117.442 115.700 0.111 0.000 2.575 162 S HA 0.454 4.924 4.470 -0.000 0.000 0.278 162 S C -1.730 172.940 174.600 0.117 0.000 1.139 162 S CA -0.701 57.559 58.200 0.100 0.000 0.954 162 S CB 1.588 64.844 63.200 0.093 0.000 1.054 162 S HN 0.263 nan 8.310 nan 0.000 0.483 163 V N 5.669 125.647 119.914 0.106 0.000 2.525 163 V HA 0.698 4.818 4.120 -0.000 0.000 0.299 163 V C 0.313 176.479 176.094 0.121 0.000 1.034 163 V CA -0.022 62.352 62.300 0.122 0.000 0.863 163 V CB 1.392 33.272 31.823 0.096 0.000 0.999 163 V HN 1.149 nan 8.190 nan 0.000 0.423 164 T N 3.714 118.345 114.554 0.128 0.000 2.724 164 T HA 0.211 4.561 4.350 -0.000 0.000 0.324 164 T C 0.216 175.012 174.700 0.160 0.000 1.071 164 T CA -0.223 61.945 62.100 0.113 0.000 1.061 164 T CB 0.367 69.278 68.868 0.073 0.000 0.990 164 T HN 0.761 nan 8.240 nan 0.000 0.543 165 E N 0.799 121.073 120.200 0.123 0.000 2.373 165 E HA 0.083 4.433 4.350 -0.000 0.000 0.263 165 E C 0.318 176.798 176.600 -0.200 0.000 1.073 165 E CA -0.276 56.204 56.400 0.134 0.000 0.894 165 E CB 0.591 30.447 29.700 0.259 0.000 1.008 165 E HN 0.768 nan 8.360 nan 0.000 0.420 166 Q N 1.625 121.055 119.800 -0.618 0.000 2.398 166 Q HA -0.160 4.180 4.340 -0.000 0.000 0.329 166 Q C -0.616 174.825 176.000 -0.933 0.000 1.079 166 Q CA 0.557 55.637 55.803 -1.204 0.000 1.041 166 Q CB 0.265 27.982 28.738 -1.701 0.000 1.084 166 Q HN 0.319 nan 8.270 nan 0.000 0.386 167 D N 1.444 121.490 120.400 -0.591 0.000 2.455 167 D HA -0.037 4.602 4.640 -0.000 0.000 0.241 167 D C 0.807 176.934 176.300 -0.288 0.000 1.138 167 D CA 0.746 54.543 54.000 -0.338 0.000 0.877 167 D CB 0.827 41.487 40.800 -0.232 0.000 1.187 167 D HN 0.598 nan 8.370 nan 0.000 0.451 168 S N 3.431 119.045 115.700 -0.143 0.000 2.489 168 S HA -0.070 4.399 4.470 -0.000 0.000 0.228 168 S C 1.270 175.851 174.600 -0.031 0.000 0.995 168 S CA 0.618 58.797 58.200 -0.035 0.000 0.934 168 S CB 0.010 63.241 63.200 0.052 0.000 0.771 168 S HN 0.450 nan 8.310 nan 0.000 0.522 169 K N 1.012 121.378 120.400 -0.058 0.000 2.172 169 K HA 0.077 4.397 4.320 -0.000 0.000 0.203 169 K C 1.152 177.710 176.600 -0.069 0.000 1.040 169 K CA 1.304 57.564 56.287 -0.044 0.000 0.974 169 K CB -0.201 32.282 32.500 -0.029 0.000 0.857 169 K HN 0.611 nan 8.250 nan 0.000 0.464 170 D N -0.913 119.428 120.400 -0.099 0.000 2.433 170 D HA 0.074 4.714 4.640 -0.000 0.000 0.211 170 D C 0.047 176.241 176.300 -0.178 0.000 1.114 170 D CA 0.019 53.952 54.000 -0.111 0.000 0.837 170 D CB 0.638 41.390 40.800 -0.080 0.000 0.984 170 D HN -0.092 nan 8.370 nan 0.000 0.505 171 S N -1.116 114.440 115.700 -0.240 0.000 3.261 171 S HA -0.192 4.278 4.470 -0.000 0.000 0.287 171 S C 0.630 174.971 174.600 -0.431 0.000 1.281 171 S CA 1.136 59.123 58.200 -0.356 0.000 1.053 171 S CB -2.532 60.473 63.200 -0.325 0.000 1.251 171 S HN 0.835 nan 8.310 nan 0.000 0.659 172 T N -0.813 113.532 114.554 -0.349 0.000 2.824 172 T HA 0.703 5.053 4.350 -0.000 0.000 0.277 172 T C -0.090 174.264 174.700 -0.577 0.000 0.975 172 T CA -0.536 61.370 62.100 -0.323 0.000 0.966 172 T CB 0.763 69.542 68.868 -0.148 0.000 1.054 172 T HN 0.200 nan 8.240 nan 0.000 0.533 173 Y N -0.885 119.141 120.300 -0.456 0.000 2.567 173 Y HA 0.654 5.204 4.550 -0.000 0.000 0.333 173 Y C 0.621 176.162 175.900 -0.599 0.000 1.106 173 Y CA -1.022 56.746 58.100 -0.553 0.000 1.157 173 Y CB 2.204 40.251 38.460 -0.688 0.000 1.277 173 Y HN 0.669 nan 8.280 nan 0.000 0.490 174 S N 1.500 117.168 115.700 -0.053 0.000 2.536 174 S HA 0.671 5.141 4.470 -0.000 0.000 0.287 174 S C -1.655 173.128 174.600 0.304 0.000 1.101 174 S CA -0.690 57.624 58.200 0.190 0.000 0.950 174 S CB 1.365 64.653 63.200 0.147 0.000 1.056 174 S HN 0.557 nan 8.310 nan 0.000 0.481 175 L N 2.564 124.060 121.223 0.455 0.000 2.381 175 L HA 0.827 5.167 4.340 -0.000 0.000 0.268 175 L C -0.672 176.330 176.870 0.221 0.000 0.997 175 L CA -0.188 54.845 54.840 0.321 0.000 0.818 175 L CB 2.053 44.329 42.059 0.360 0.000 1.310 175 L HN 0.653 nan 8.230 nan 0.000 0.416 176 S N 2.505 118.315 115.700 0.183 0.000 2.502 176 S HA 0.622 5.092 4.470 -0.000 0.000 0.304 176 S C -1.040 173.674 174.600 0.191 0.000 1.097 176 S CA -0.444 57.868 58.200 0.186 0.000 1.045 176 S CB 1.713 65.010 63.200 0.162 0.000 1.019 176 S HN 0.641 nan 8.310 nan 0.000 0.481 177 S N 3.038 118.886 115.700 0.247 0.000 2.530 177 S HA 0.581 5.051 4.470 -0.000 0.000 0.322 177 S C -0.725 174.193 174.600 0.529 0.000 1.085 177 S CA -0.396 58.011 58.200 0.346 0.000 1.096 177 S CB 1.115 64.480 63.200 0.274 0.000 0.988 177 S HN 0.820 nan 8.310 nan 0.000 0.466 178 T N 5.717 120.484 114.554 0.356 0.000 2.788 178 T HA 0.461 4.811 4.350 -0.000 0.000 0.296 178 T C -0.776 173.921 174.700 -0.005 0.000 1.009 178 T CA -0.543 61.678 62.100 0.202 0.000 0.949 178 T CB 0.255 69.189 68.868 0.109 0.000 0.946 178 T HN 0.541 nan 8.240 nan 0.000 0.453 179 L N 5.970 126.981 121.223 -0.353 0.000 2.278 179 L HA 0.501 4.841 4.340 -0.000 0.000 0.287 179 L C 0.098 176.793 176.870 -0.292 0.000 1.072 179 L CA 0.452 54.936 54.840 -0.593 0.000 0.819 179 L CB 0.895 42.140 42.059 -1.356 0.000 1.176 179 L HN 0.580 nan 8.230 nan 0.000 0.435 180 T N 6.907 121.360 114.554 -0.169 0.000 2.756 180 T HA 0.602 4.952 4.350 -0.000 0.000 0.290 180 T C -0.298 174.364 174.700 -0.062 0.000 0.985 180 T CA -0.251 61.789 62.100 -0.099 0.000 0.955 180 T CB 0.361 69.194 68.868 -0.058 0.000 0.930 180 T HN 0.420 nan 8.240 nan 0.000 0.451 181 L N 2.276 123.469 121.223 -0.051 0.000 2.333 181 L HA 0.606 4.946 4.340 -0.000 0.000 0.263 181 L C 0.611 177.480 176.870 -0.002 0.000 1.014 181 L CA -1.215 53.630 54.840 0.008 0.000 0.820 181 L CB 2.224 44.340 42.059 0.095 0.000 1.352 181 L HN 0.628 nan 8.230 nan 0.000 0.421 182 S N 0.079 115.794 115.700 0.025 0.000 2.576 182 S HA 0.111 4.581 4.470 -0.000 0.000 0.276 182 S C 0.918 175.550 174.600 0.054 0.000 1.339 182 S CA -0.418 57.796 58.200 0.022 0.000 1.039 182 S CB 1.317 64.532 63.200 0.025 0.000 0.902 182 S HN 0.754 nan 8.310 nan 0.000 0.516 183 K N 2.086 122.507 120.400 0.035 0.000 2.090 183 K HA -0.302 4.018 4.320 -0.000 0.000 0.218 183 K C 2.178 178.849 176.600 0.118 0.000 1.055 183 K CA 2.029 58.362 56.287 0.077 0.000 0.941 183 K CB -0.910 31.615 32.500 0.043 0.000 0.722 183 K HN 0.850 nan 8.250 nan 0.000 0.458 184 A N 0.868 123.726 122.820 0.063 0.000 1.873 184 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 184 A C 1.770 179.363 177.584 0.015 0.000 1.186 184 A CA 1.929 53.986 52.037 0.034 0.000 0.616 184 A CB -0.577 18.432 19.000 0.015 0.000 0.823 184 A HN 0.394 nan 8.150 nan 0.000 0.442 185 D N -1.671 118.752 120.400 0.039 0.000 2.123 185 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 185 D C 1.646 177.975 176.300 0.048 0.000 0.992 185 D CA 1.552 55.571 54.000 0.031 0.000 0.833 185 D CB -0.370 40.478 40.800 0.079 0.000 0.954 185 D HN 0.588 nan 8.370 nan 0.000 0.455 186 Y N 1.889 122.202 120.300 0.022 0.000 2.145 186 Y HA -0.146 4.404 4.550 -0.000 0.000 0.286 186 Y C 1.900 177.841 175.900 0.068 0.000 1.145 186 Y CA 1.484 59.645 58.100 0.102 0.000 1.148 186 Y CB -0.067 38.413 38.460 0.032 0.000 0.981 186 Y HN -0.079 nan 8.280 nan 0.000 0.507 187 E N 0.443 120.602 120.200 -0.067 0.000 2.333 187 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 187 E C 1.891 178.366 176.600 -0.209 0.000 1.007 187 E CA 1.056 57.358 56.400 -0.163 0.000 0.845 187 E CB -0.183 29.497 29.700 -0.032 0.000 0.766 187 E HN 0.587 nan 8.360 nan 0.000 0.507 188 K N 0.030 120.236 120.400 -0.323 0.000 2.147 188 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 188 K C 0.632 176.973 176.600 -0.432 0.000 1.049 188 K CA 0.869 56.860 56.287 -0.493 0.000 0.936 188 K CB 0.083 32.051 32.500 -0.888 0.000 0.722 188 K HN 0.178 nan 8.250 nan 0.000 0.446 189 H N -1.905 117.138 119.070 -0.044 0.000 2.622 189 H HA 0.244 4.800 4.556 -0.000 0.000 0.363 189 H C 0.898 176.212 175.328 -0.023 0.000 1.151 189 H CA -0.253 55.750 56.048 -0.074 0.000 1.184 189 H CB 1.802 31.456 29.762 -0.179 0.000 1.643 189 H HN -0.095 nan 8.280 nan 0.000 0.531 190 K N 2.051 122.496 120.400 0.075 0.000 2.054 190 K HA 0.164 4.484 4.320 -0.000 0.000 0.207 190 K C 1.076 177.718 176.600 0.071 0.000 1.031 190 K CA 1.248 57.573 56.287 0.063 0.000 0.952 190 K CB -0.376 32.141 32.500 0.027 0.000 0.775 190 K HN 0.430 nan 8.250 nan 0.000 0.447 191 V N 0.823 120.697 119.914 -0.067 0.000 2.461 191 V HA 0.590 4.710 4.120 -0.000 0.000 0.275 191 V C -1.223 174.692 176.094 -0.298 0.000 1.047 191 V CA -0.823 61.410 62.300 -0.112 0.000 0.955 191 V CB 0.059 31.830 31.823 -0.086 0.000 0.988 191 V HN 0.396 nan 8.190 nan 0.000 0.471 192 Y N 5.047 125.094 120.300 -0.422 0.000 2.334 192 Y HA 0.784 5.334 4.550 -0.000 0.000 0.336 192 Y C 0.493 176.257 175.900 -0.226 0.000 0.960 192 Y CA 0.072 57.916 58.100 -0.428 0.000 1.164 192 Y CB 1.753 39.678 38.460 -0.891 0.000 1.155 192 Y HN 1.027 nan 8.280 nan 0.000 0.478 193 A N 2.209 125.071 122.820 0.069 0.000 2.374 193 A HA 0.721 5.041 4.320 -0.000 0.000 0.317 193 A C -1.333 176.301 177.584 0.083 0.000 1.094 193 A CA -0.710 51.363 52.037 0.060 0.000 0.765 193 A CB 1.109 20.095 19.000 -0.023 0.000 1.268 193 A HN 0.822 nan 8.150 nan 0.000 0.438 194 c N 2.011 120.534 118.600 -0.128 0.000 2.344 194 c HA 0.670 5.240 4.570 -0.000 0.000 0.326 194 c C -0.552 173.334 174.090 -0.339 0.000 1.201 194 c CA -0.362 55.664 56.329 -0.505 0.000 1.410 194 c CB -0.119 41.951 42.510 -0.733 0.000 2.070 194 c HN 0.894 nan 8.230 nan 0.000 0.445 195 E N 4.183 124.190 120.200 -0.322 0.000 2.133 195 E HA 0.583 4.933 4.350 -0.000 0.000 0.274 195 E C -0.971 175.491 176.600 -0.230 0.000 0.930 195 E CA -0.276 55.994 56.400 -0.216 0.000 0.770 195 E CB 1.716 31.329 29.700 -0.144 0.000 1.104 195 E HN 0.705 nan 8.360 nan 0.000 0.403 196 V N 2.347 122.138 119.914 -0.206 0.000 2.495 196 V HA 0.456 4.576 4.120 -0.000 0.000 0.298 196 V C 0.003 176.015 176.094 -0.136 0.000 1.031 196 V CA -0.882 61.303 62.300 -0.193 0.000 0.871 196 V CB 1.621 33.299 31.823 -0.243 0.000 0.988 196 V HN 0.582 nan 8.190 nan 0.000 0.432 197 T N 4.351 118.841 114.554 -0.108 0.000 2.823 197 T HA 0.585 4.935 4.350 -0.000 0.000 0.279 197 T C -0.725 173.955 174.700 -0.032 0.000 0.998 197 T CA -0.286 61.774 62.100 -0.068 0.000 0.994 197 T CB 0.842 69.671 68.868 -0.065 0.000 0.960 197 T HN 0.908 nan 8.240 nan 0.000 0.448 198 H N 1.795 120.789 119.070 -0.127 0.000 2.996 198 H HA 0.152 4.707 4.556 -0.000 0.000 0.368 198 H C 0.476 175.768 175.328 -0.061 0.000 1.185 198 H CA -0.625 55.351 56.048 -0.120 0.000 1.160 198 H CB 1.876 31.524 29.762 -0.190 0.000 1.820 198 H HN 0.681 nan 8.280 nan 0.000 0.547 199 Q N 1.964 121.341 119.800 -0.706 0.000 2.522 199 Q HA -0.047 4.293 4.340 -0.000 0.000 0.216 199 Q C 1.193 177.071 176.000 -0.204 0.000 0.986 199 Q CA 1.292 56.849 55.803 -0.409 0.000 0.901 199 Q CB 0.122 28.625 28.738 -0.392 0.000 0.954 199 Q HN 0.689 nan 8.270 nan 0.000 0.502 200 G N 0.389 109.181 108.800 -0.014 0.000 2.921 200 G HA2 0.264 4.223 3.960 -0.000 0.000 0.213 200 G HA3 0.264 4.223 3.960 -0.000 0.000 0.213 200 G C 0.310 175.303 174.900 0.155 0.000 1.143 200 G CA -0.346 44.892 45.100 0.230 0.000 0.764 200 G HN 0.061 nan 8.290 nan 0.000 0.542 201 L N 1.300 122.596 121.223 0.122 0.000 2.307 201 L HA 0.301 4.641 4.340 -0.000 0.000 0.282 201 L C 1.538 178.416 176.870 0.013 0.000 1.051 201 L CA -0.621 54.245 54.840 0.043 0.000 0.804 201 L CB 1.992 44.057 42.059 0.011 0.000 1.197 201 L HN 0.039 nan 8.230 nan 0.000 0.431 202 S N 0.222 115.924 115.700 0.003 0.000 2.343 202 S HA -0.107 4.363 4.470 -0.000 0.000 0.219 202 S C 0.802 175.394 174.600 -0.014 0.000 1.033 202 S CA 0.771 58.968 58.200 -0.005 0.000 1.014 202 S CB -0.073 63.124 63.200 -0.004 0.000 0.915 202 S HN 0.588 nan 8.310 nan 0.000 0.435 203 S N 1.867 117.555 115.700 -0.020 0.000 2.473 203 S HA 0.511 4.981 4.470 -0.000 0.000 0.307 203 S C -2.806 171.772 174.600 -0.037 0.000 1.094 203 S CA -1.929 56.255 58.200 -0.027 0.000 1.070 203 S CB 0.609 63.793 63.200 -0.027 0.000 1.019 203 S HN -0.040 nan 8.310 nan 0.000 0.480 204 P HA -0.073 nan 4.420 nan 0.000 0.264 204 P C -1.190 176.069 177.300 -0.069 0.000 1.156 204 P CA 0.204 63.268 63.100 -0.059 0.000 0.756 204 P CB 0.246 31.910 31.700 -0.059 0.000 0.764 205 V N 3.597 123.457 119.914 -0.090 0.000 2.370 205 V HA 0.276 4.396 4.120 -0.000 0.000 0.283 205 V C 0.603 176.627 176.094 -0.116 0.000 1.023 205 V CA -0.208 62.032 62.300 -0.100 0.000 0.857 205 V CB 1.647 33.398 31.823 -0.119 0.000 0.985 205 V HN 0.541 nan 8.190 nan 0.000 0.443 206 T N 5.918 120.416 114.554 -0.095 0.000 2.767 206 T HA 0.409 4.758 4.350 -0.000 0.000 0.288 206 T C -0.381 174.270 174.700 -0.080 0.000 0.963 206 T CA -0.521 61.523 62.100 -0.094 0.000 1.019 206 T CB 0.306 69.131 68.868 -0.071 0.000 0.923 206 T HN 0.467 nan 8.240 nan 0.000 0.468 207 K N 2.776 123.123 120.400 -0.088 0.000 2.270 207 K HA 0.636 4.956 4.320 -0.000 0.000 0.255 207 K C -1.049 175.563 176.600 0.020 0.000 0.936 207 K CA -0.591 55.672 56.287 -0.040 0.000 0.809 207 K CB 1.837 34.297 32.500 -0.067 0.000 1.131 207 K HN 0.753 nan 8.250 nan 0.000 0.427 208 S N 3.011 118.763 115.700 0.086 0.000 2.579 208 S HA 0.613 5.083 4.470 -0.000 0.000 0.290 208 S C -1.432 173.275 174.600 0.177 0.000 1.123 208 S CA -0.894 57.364 58.200 0.096 0.000 0.894 208 S CB 0.244 63.453 63.200 0.015 0.000 1.095 208 S HN 0.429 nan 8.310 nan 0.000 0.450 209 F N 1.551 121.598 119.950 0.162 0.000 2.611 209 F HA 0.841 5.368 4.527 -0.000 0.000 0.324 209 F C -0.652 175.253 175.800 0.174 0.000 1.061 209 F CA -1.094 56.990 58.000 0.139 0.000 0.954 209 F CB 0.781 39.857 39.000 0.126 0.000 1.301 209 F HN 0.500 nan 8.300 nan 0.000 0.482 210 N N 1.455 120.378 118.700 0.372 0.000 2.426 210 N HA 0.268 5.008 4.740 -0.000 0.000 0.275 210 N C -0.861 174.914 175.510 0.443 0.000 1.019 210 N CA -0.625 52.584 53.050 0.266 0.000 0.941 210 N CB 1.099 39.685 38.487 0.165 0.000 1.123 210 N HN 0.639 nan 8.380 nan 0.000 0.486 211 R N 1.859 122.556 120.500 0.330 0.000 2.480 211 R HA 0.146 4.486 4.340 -0.000 0.000 0.303 211 R C 0.783 177.193 176.300 0.183 0.000 0.985 211 R CA 1.133 57.413 56.100 0.300 0.000 1.051 211 R CB -0.335 29.996 30.300 0.052 0.000 0.935 211 R HN 0.874 nan 8.270 nan 0.000 0.410 212 G N 3.542 112.449 108.800 0.179 0.000 2.212 212 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.266 212 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.266 212 G C 0.409 175.363 174.900 0.089 0.000 0.978 212 G CA 0.496 45.660 45.100 0.106 0.000 0.632 212 G HN 0.733 nan 8.290 nan 0.000 0.537 213 E N -0.304 119.966 120.200 0.116 0.000 2.296 213 E HA 0.438 4.788 4.350 -0.000 0.000 0.196 213 E C 0.898 177.543 176.600 0.075 0.000 1.143 213 E CA 0.167 56.622 56.400 0.091 0.000 1.145 213 E CB -0.371 29.388 29.700 0.098 0.000 1.215 213 E HN 0.612 nan 8.360 nan 0.000 0.447 214 C N 0.000 119.333 119.300 0.056 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.033 59.018 0.026 0.000 1.963 214 C CB 0.000 27.756 27.740 0.026 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568