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 1hbo_1_C DATA FIRST_RESID 2 DATA SEQUENCE AQYYPGTTKV AQNRRNFCNP EYELEKLREI SDEDVVKILG HRAPGEEYPS DATA SEQUENCE VHPPLEEMDE PEDAIREMVE PIDGAKAGDR VRYIQFTDSM YFAPAQPYVR DATA SEQUENCE SRAYLCRYRG ADAGTLSGRQ IIETRERDLE KISKELLETE FFDPARSGVR DATA SEQUENCE GKSVHGHSLR LDEDGMMFDM LRRQIYNKDT GRVEMVKNQI GDELDEPVDL DATA SEQUENCE GEPLDEETLM EKTTIYRVDG EAYRDDVEAV EIMQRIHVLR SQGGFNL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.282 177.584 -0.503 0.000 1.274 2 A CA 0.000 51.788 52.037 -0.416 0.000 0.836 2 A CB 0.000 18.615 19.000 -0.641 0.000 0.831 3 Q N -0.181 119.372 119.800 -0.413 0.000 2.378 3 Q HA 0.313 4.645 4.340 -0.013 0.000 0.216 3 Q C 0.598 176.578 176.000 -0.034 0.000 0.892 3 Q CA 1.017 56.721 55.803 -0.165 0.000 0.931 3 Q CB 0.016 28.717 28.738 -0.061 0.000 1.086 3 Q HN 1.101 nan 8.270 nan 0.000 0.528 4 Y N -1.513 118.836 120.300 0.080 0.000 2.760 4 Y HA -0.396 4.146 4.550 -0.014 0.000 0.484 4 Y C -0.018 176.013 175.900 0.218 0.000 1.172 4 Y CA 1.793 59.969 58.100 0.126 0.000 2.808 4 Y CB -1.175 37.355 38.460 0.116 0.000 0.948 4 Y HN 0.418 nan 8.280 nan 0.000 0.551 5 Y N 1.358 121.764 120.300 0.176 0.000 2.474 5 Y HA 0.501 5.044 4.550 -0.012 0.000 0.326 5 Y C -2.807 173.158 175.900 0.108 0.000 1.160 5 Y CA -2.370 55.810 58.100 0.134 0.000 1.056 5 Y CB 1.685 40.229 38.460 0.140 0.000 1.330 5 Y HN -0.210 nan 8.280 nan 0.000 0.447 6 P HA 0.705 nan 4.420 nan 0.000 0.278 6 P C -0.475 176.799 177.300 -0.044 0.000 1.258 6 P CA 0.118 63.109 63.100 -0.181 0.000 0.811 6 P CB 1.842 33.398 31.700 -0.240 0.000 1.063 7 G N -0.392 108.433 108.800 0.042 0.000 2.375 7 G HA2 0.160 4.113 3.960 -0.013 0.000 0.663 7 G HA3 0.160 4.113 3.960 -0.013 0.000 0.663 7 G C -0.073 174.900 174.900 0.122 0.000 1.391 7 G CA -0.026 45.146 45.100 0.120 0.000 0.949 7 G HN 0.695 nan 8.290 nan 0.000 0.646 8 T N -2.447 112.178 114.554 0.118 0.000 3.132 8 T HA 0.511 4.853 4.350 -0.013 0.000 0.274 8 T C 1.119 175.878 174.700 0.098 0.000 1.011 8 T CA 1.096 63.249 62.100 0.088 0.000 0.899 8 T CB -0.009 68.893 68.868 0.057 0.000 1.089 8 T HN 1.538 nan 8.240 nan 0.000 0.543 9 T N -0.210 114.431 114.554 0.144 0.000 2.824 9 T HA 0.430 4.773 4.350 -0.013 0.000 0.277 9 T C 1.166 175.908 174.700 0.069 0.000 0.975 9 T CA -0.920 61.256 62.100 0.127 0.000 0.966 9 T CB 1.489 70.487 68.868 0.217 0.000 1.054 9 T HN 0.026 nan 8.240 nan 0.000 0.533 10 K N -0.082 120.339 120.400 0.035 0.000 2.057 10 K HA -0.048 4.264 4.320 -0.013 0.000 0.206 10 K C 2.299 178.869 176.600 -0.049 0.000 1.050 10 K CA 0.900 57.182 56.287 -0.008 0.000 0.935 10 K CB -0.746 31.747 32.500 -0.012 0.000 0.715 10 K HN 0.340 nan 8.250 nan 0.000 0.439 11 V N 1.946 121.805 119.914 -0.091 0.000 2.250 11 V HA -0.329 3.784 4.120 -0.013 0.000 0.250 11 V C 2.504 178.493 176.094 -0.174 0.000 1.060 11 V CA 2.264 64.419 62.300 -0.241 0.000 1.030 11 V CB -0.818 30.620 31.823 -0.641 0.000 0.643 11 V HN 0.402 nan 8.190 nan 0.000 0.445 12 A N -0.813 121.996 122.820 -0.019 0.000 1.902 12 A HA -0.281 4.031 4.320 -0.013 0.000 0.217 12 A C 2.168 179.804 177.584 0.086 0.000 1.181 12 A CA 2.100 54.231 52.037 0.157 0.000 0.623 12 A CB -0.537 18.654 19.000 0.319 0.000 0.818 12 A HN 0.556 nan 8.150 nan 0.000 0.443 13 Q N 0.535 120.351 119.800 0.026 0.000 2.079 13 Q HA -0.145 4.187 4.340 -0.013 0.000 0.200 13 Q C 1.718 177.638 176.000 -0.133 0.000 0.974 13 Q CA 2.032 57.817 55.803 -0.029 0.000 0.840 13 Q CB -0.344 28.375 28.738 -0.033 0.000 0.898 13 Q HN 0.660 nan 8.270 nan 0.000 0.430 14 N N 0.101 118.711 118.700 -0.150 0.000 2.120 14 N HA -0.136 4.596 4.740 -0.013 0.000 0.188 14 N C 1.630 177.048 175.510 -0.154 0.000 1.024 14 N CA 1.294 54.208 53.050 -0.227 0.000 0.852 14 N CB -0.260 38.144 38.487 -0.139 0.000 1.003 14 N HN 0.289 nan 8.380 nan 0.000 0.424 15 R N 0.839 121.279 120.500 -0.101 0.000 2.091 15 R HA 0.008 4.340 4.340 -0.013 0.000 0.238 15 R C 2.317 178.558 176.300 -0.099 0.000 1.136 15 R CA 1.120 57.154 56.100 -0.110 0.000 0.959 15 R CB -0.123 29.993 30.300 -0.306 0.000 0.856 15 R HN 0.284 nan 8.270 nan 0.000 0.437 16 R N 0.272 120.733 120.500 -0.066 0.000 2.073 16 R HA -0.079 4.253 4.340 -0.013 0.000 0.234 16 R C 2.010 178.143 176.300 -0.278 0.000 1.134 16 R CA 1.455 57.518 56.100 -0.061 0.000 0.952 16 R CB -0.378 29.965 30.300 0.071 0.000 0.850 16 R HN 0.266 nan 8.270 nan 0.000 0.433 17 N N 0.585 119.038 118.700 -0.412 0.000 2.104 17 N HA -0.161 4.571 4.740 -0.013 0.000 0.190 17 N C 1.693 176.804 175.510 -0.664 0.000 1.024 17 N CA 1.379 53.948 53.050 -0.802 0.000 0.853 17 N CB -0.504 37.055 38.487 -1.546 0.000 1.008 17 N HN 0.157 nan 8.380 nan 0.000 0.424 18 F N 0.770 120.437 119.950 -0.472 0.000 2.161 18 F HA -0.209 4.310 4.527 -0.014 0.000 0.300 18 F C 2.475 178.136 175.800 -0.232 0.000 1.089 18 F CA 0.634 58.430 58.000 -0.339 0.000 1.282 18 F CB -0.170 38.638 39.000 -0.320 0.000 1.010 18 F HN 0.084 nan 8.300 nan 0.000 0.485 19 C N -0.828 118.371 119.300 -0.170 0.000 2.467 19 C HA -0.050 4.402 4.460 -0.013 0.000 0.279 19 C C 1.228 175.888 174.990 -0.549 0.000 1.347 19 C CA -0.037 58.776 59.018 -0.341 0.000 1.748 19 C CB -1.195 26.207 27.740 -0.562 0.000 1.977 19 C HN 0.240 nan 8.230 nan 0.000 0.501 20 N N 1.513 119.837 118.700 -0.626 0.000 2.416 20 N HA 0.085 4.817 4.740 -0.013 0.000 0.265 20 N C -1.594 173.876 175.510 -0.066 0.000 1.195 20 N CA -1.642 51.173 53.050 -0.390 0.000 0.943 20 N CB 1.040 39.416 38.487 -0.183 0.000 1.115 20 N HN 0.206 nan 8.380 nan 0.000 0.481 21 P HA -0.065 nan 4.420 nan 0.000 0.222 21 P C 0.251 177.580 177.300 0.049 0.000 1.147 21 P CA 1.143 64.257 63.100 0.023 0.000 0.790 21 P CB 0.353 32.070 31.700 0.028 0.000 0.780 22 E N -1.933 118.310 120.200 0.073 0.000 2.435 22 E HA -0.079 4.264 4.350 -0.013 0.000 0.195 22 E C 0.218 176.856 176.600 0.062 0.000 1.029 22 E CA -0.168 56.270 56.400 0.063 0.000 0.865 22 E CB -0.252 29.495 29.700 0.078 0.000 0.833 22 E HN 0.316 nan 8.360 nan 0.000 0.510 23 Y N 2.380 122.653 120.300 -0.045 0.000 2.359 23 Y HA 0.039 4.582 4.550 -0.012 0.000 0.334 23 Y C 0.059 175.913 175.900 -0.076 0.000 1.058 23 Y CA -0.487 57.567 58.100 -0.076 0.000 1.244 23 Y CB 0.542 38.925 38.460 -0.127 0.000 1.187 23 Y HN -0.186 nan 8.280 nan 0.000 0.510 24 E N 7.526 127.316 120.200 -0.683 0.000 2.105 24 E HA 0.202 4.544 4.350 -0.013 0.000 0.285 24 E C -0.898 175.275 176.600 -0.711 0.000 1.055 24 E CA -0.514 55.591 56.400 -0.491 0.000 0.843 24 E CB 0.358 29.863 29.700 -0.325 0.000 1.067 24 E HN 0.809 nan 8.360 nan 0.000 0.398 25 L N 4.167 125.213 121.223 -0.295 0.000 2.578 25 L HA -0.030 4.302 4.340 -0.013 0.000 0.279 25 L C 0.905 177.705 176.870 -0.117 0.000 1.227 25 L CA 0.604 55.379 54.840 -0.108 0.000 0.900 25 L CB 0.190 42.288 42.059 0.065 0.000 1.144 25 L HN 0.643 nan 8.230 nan 0.000 0.496 26 E N 4.471 124.621 120.200 -0.084 0.000 2.265 26 E HA 0.000 4.343 4.350 -0.013 0.000 0.272 26 E C -0.239 176.369 176.600 0.013 0.000 1.067 26 E CA -0.355 56.016 56.400 -0.049 0.000 0.900 26 E CB 0.600 30.281 29.700 -0.031 0.000 1.017 26 E HN 0.318 nan 8.360 nan 0.000 0.431 27 K N 5.222 125.629 120.400 0.012 0.000 2.312 27 K HA 0.116 4.428 4.320 -0.013 0.000 0.287 27 K C 0.293 176.920 176.600 0.046 0.000 1.062 27 K CA -0.173 56.140 56.287 0.044 0.000 0.934 27 K CB 0.505 33.026 32.500 0.035 0.000 1.027 27 K HN 0.627 nan 8.250 nan 0.000 0.478 28 L N 4.413 125.680 121.223 0.072 0.000 2.575 28 L HA 0.208 4.541 4.340 -0.013 0.000 0.228 28 L C 0.576 177.491 176.870 0.075 0.000 1.075 28 L CA -0.221 54.661 54.840 0.071 0.000 0.867 28 L CB 0.077 42.189 42.059 0.088 0.000 1.097 28 L HN 0.654 nan 8.230 nan 0.000 0.485 29 R N -0.085 120.466 120.500 0.085 0.000 2.680 29 R HA 0.547 4.880 4.340 -0.013 0.000 0.269 29 R C -1.358 174.982 176.300 0.066 0.000 1.026 29 R CA -0.770 55.379 56.100 0.081 0.000 0.889 29 R CB 1.865 32.233 30.300 0.113 0.000 1.241 29 R HN -0.231 nan 8.270 nan 0.000 0.463 30 E N 2.404 122.635 120.200 0.050 0.000 2.166 30 E HA 0.520 4.862 4.350 -0.013 0.000 0.275 30 E C -1.221 175.398 176.600 0.032 0.000 0.941 30 E CA -0.623 55.800 56.400 0.037 0.000 0.784 30 E CB 1.316 31.031 29.700 0.026 0.000 1.115 30 E HN 0.567 nan 8.360 nan 0.000 0.399 31 I N 3.232 123.816 120.570 0.024 0.000 2.582 31 I HA 0.282 4.444 4.170 -0.013 0.000 0.292 31 I C -0.186 175.932 176.117 0.001 0.000 1.066 31 I CA -0.999 60.308 61.300 0.012 0.000 1.053 31 I CB 2.150 40.154 38.000 0.007 0.000 1.241 31 I HN 0.642 nan 8.210 nan 0.000 0.421 32 S N 2.461 118.157 115.700 -0.006 0.000 2.593 32 S HA 0.152 4.614 4.470 -0.013 0.000 0.269 32 S C 0.527 175.116 174.600 -0.017 0.000 1.334 32 S CA -0.511 57.683 58.200 -0.010 0.000 1.015 32 S CB 1.201 64.393 63.200 -0.013 0.000 0.912 32 S HN 0.578 nan 8.310 nan 0.000 0.541 33 D N 1.016 121.406 120.400 -0.016 0.000 2.116 33 D HA -0.169 4.463 4.640 -0.013 0.000 0.193 33 D C 1.749 178.030 176.300 -0.032 0.000 0.998 33 D CA 1.938 55.926 54.000 -0.019 0.000 0.836 33 D CB -0.437 40.356 40.800 -0.012 0.000 0.951 33 D HN 0.909 nan 8.370 nan 0.000 0.449 34 E N 0.356 120.535 120.200 -0.034 0.000 2.110 34 E HA -0.199 4.144 4.350 -0.013 0.000 0.193 34 E C 1.115 177.685 176.600 -0.052 0.000 0.988 34 E CA 1.192 57.565 56.400 -0.045 0.000 0.804 34 E CB 0.134 29.810 29.700 -0.040 0.000 0.745 34 E HN 0.095 nan 8.360 nan 0.000 0.458 35 D N -0.126 120.248 120.400 -0.044 0.000 2.183 35 D HA -0.102 4.530 4.640 -0.013 0.000 0.203 35 D C 1.995 178.254 176.300 -0.068 0.000 0.969 35 D CA 0.662 54.632 54.000 -0.050 0.000 0.842 35 D CB 0.029 40.809 40.800 -0.034 0.000 0.957 35 D HN 0.099 nan 8.370 nan 0.000 0.484 36 V N 0.457 120.331 119.914 -0.066 0.000 2.295 36 V HA -0.197 3.915 4.120 -0.013 0.000 0.246 36 V C 2.617 178.646 176.094 -0.108 0.000 1.049 36 V CA 0.973 63.222 62.300 -0.085 0.000 1.024 36 V CB -0.412 31.372 31.823 -0.066 0.000 0.648 36 V HN 0.064 nan 8.190 nan 0.000 0.447 37 V N -0.162 119.699 119.914 -0.090 0.000 2.332 37 V HA -0.321 3.791 4.120 -0.013 0.000 0.248 37 V C 2.421 178.432 176.094 -0.138 0.000 1.055 37 V CA 2.221 64.458 62.300 -0.105 0.000 1.038 37 V CB -0.727 31.044 31.823 -0.087 0.000 0.651 37 V HN 0.550 nan 8.190 nan 0.000 0.450 38 K N -0.274 120.056 120.400 -0.117 0.000 2.057 38 K HA -0.053 4.260 4.320 -0.013 0.000 0.206 38 K C 2.022 178.532 176.600 -0.150 0.000 1.050 38 K CA 1.461 57.677 56.287 -0.119 0.000 0.935 38 K CB -0.290 32.159 32.500 -0.085 0.000 0.715 38 K HN 0.369 nan 8.250 nan 0.000 0.439 39 I N 1.110 121.588 120.570 -0.153 0.000 2.208 39 I HA -0.306 3.856 4.170 -0.013 0.000 0.245 39 I C 2.117 178.070 176.117 -0.273 0.000 1.097 39 I CA 1.240 62.431 61.300 -0.181 0.000 1.363 39 I CB -0.230 37.668 38.000 -0.170 0.000 1.051 39 I HN 0.135 nan 8.210 nan 0.000 0.413 40 L N 0.230 121.249 121.223 -0.340 0.000 2.027 40 L HA -0.098 4.234 4.340 -0.013 0.000 0.206 40 L C 1.824 178.214 176.870 -0.799 0.000 1.074 40 L CA 1.346 55.833 54.840 -0.589 0.000 0.745 40 L CB -0.859 40.887 42.059 -0.522 0.000 0.898 40 L HN 0.531 nan 8.230 nan 0.000 0.433 41 G N -1.468 107.027 108.800 -0.509 0.000 2.136 41 G HA2 -0.260 3.692 3.960 -0.013 0.000 0.242 41 G HA3 -0.260 3.692 3.960 -0.013 0.000 0.242 41 G C 0.561 175.287 174.900 -0.290 0.000 0.989 41 G CA 0.416 45.312 45.100 -0.340 0.000 0.682 41 G HN 0.434 nan 8.290 nan 0.000 0.522 42 H N -0.046 118.966 119.070 -0.096 0.000 2.497 42 H HA 0.169 4.717 4.556 -0.013 0.000 0.282 42 H C 1.689 176.988 175.328 -0.048 0.000 1.003 42 H CA 1.480 57.490 56.048 -0.064 0.000 1.307 42 H CB 0.467 30.190 29.762 -0.066 0.000 1.437 42 H HN 0.877 nan 8.280 nan 0.000 0.544 43 R N -0.553 119.957 120.500 0.017 0.000 2.734 43 R HA 0.699 5.031 4.340 -0.013 0.000 0.271 43 R C -1.275 174.984 176.300 -0.070 0.000 1.021 43 R CA -0.881 55.202 56.100 -0.028 0.000 0.893 43 R CB 1.411 31.678 30.300 -0.054 0.000 1.244 43 R HN -0.030 nan 8.270 nan 0.000 0.464 44 A N 1.822 124.598 122.820 -0.073 0.000 2.327 44 A HA 0.533 4.846 4.320 -0.013 0.000 0.283 44 A C -2.223 175.304 177.584 -0.095 0.000 1.127 44 A CA -1.847 50.144 52.037 -0.076 0.000 0.810 44 A CB -0.012 18.952 19.000 -0.061 0.000 1.066 44 A HN 0.535 nan 8.150 nan 0.000 0.492 45 P HA 0.149 nan 4.420 nan 0.000 0.260 45 P C 1.068 178.315 177.300 -0.089 0.000 1.172 45 P CA 2.194 65.241 63.100 -0.089 0.000 0.760 45 P CB 0.399 32.057 31.700 -0.069 0.000 0.773 46 G N 1.860 110.596 108.800 -0.106 0.000 2.217 46 G HA2 -0.262 3.690 3.960 -0.013 0.000 0.246 46 G HA3 -0.262 3.690 3.960 -0.013 0.000 0.246 46 G C 0.147 174.980 174.900 -0.112 0.000 0.990 46 G CA 0.108 45.151 45.100 -0.095 0.000 0.627 46 G HN 0.662 nan 8.290 nan 0.000 0.522 47 E N 1.234 121.352 120.200 -0.136 0.000 2.227 47 E HA 0.478 4.820 4.350 -0.013 0.000 0.282 47 E C 0.232 176.708 176.600 -0.207 0.000 1.015 47 E CA -0.564 55.757 56.400 -0.133 0.000 0.823 47 E CB 0.480 30.117 29.700 -0.105 0.000 1.081 47 E HN 0.462 nan 8.360 nan 0.000 0.396 48 E N 2.652 122.762 120.200 -0.151 0.000 2.442 48 E HA -0.056 4.286 4.350 -0.013 0.000 0.262 48 E C -0.853 175.660 176.600 -0.145 0.000 1.004 48 E CA 0.298 56.608 56.400 -0.149 0.000 0.928 48 E CB 0.367 30.040 29.700 -0.046 0.000 0.937 48 E HN 0.436 nan 8.360 nan 0.000 0.446 49 Y N 2.862 123.147 120.300 -0.024 0.000 2.677 49 Y HA 0.032 4.574 4.550 -0.013 0.000 0.335 49 Y C -1.672 174.207 175.900 -0.035 0.000 1.162 49 Y CA -1.679 56.403 58.100 -0.030 0.000 1.483 49 Y CB -0.310 38.127 38.460 -0.037 0.000 1.209 49 Y HN 0.371 nan 8.280 nan 0.000 0.528 50 P HA 0.040 nan 4.420 nan 0.000 0.269 50 P C -0.649 176.667 177.300 0.028 0.000 1.217 50 P CA 0.040 63.167 63.100 0.046 0.000 0.783 50 P CB 0.746 32.463 31.700 0.028 0.000 0.898 51 S N -0.163 115.532 115.700 -0.008 0.000 2.621 51 S HA 0.372 4.835 4.470 -0.013 0.000 0.302 51 S C 0.989 175.550 174.600 -0.066 0.000 1.093 51 S CA -0.629 57.535 58.200 -0.060 0.000 1.017 51 S CB 1.503 64.669 63.200 -0.058 0.000 1.077 51 S HN 0.381 nan 8.310 nan 0.000 0.517 52 V N -0.743 119.095 119.914 -0.127 0.000 3.570 52 V HA 0.399 4.511 4.120 -0.013 0.000 0.257 52 V C -0.008 176.091 176.094 0.008 0.000 1.272 52 V CA 0.383 62.649 62.300 -0.056 0.000 1.079 52 V CB -0.980 30.823 31.823 -0.033 0.000 0.829 52 V HN 0.972 nan 8.190 nan 0.000 0.454 53 H N -2.194 116.875 119.070 -0.002 0.000 3.008 53 H HA 0.851 5.400 4.556 -0.013 0.000 0.354 53 H C -3.430 171.897 175.328 -0.002 0.000 1.252 53 H CA -2.504 53.542 56.048 -0.002 0.000 1.117 53 H CB 0.272 30.032 29.762 -0.004 0.000 1.857 53 H HN -0.103 nan 8.280 nan 0.000 0.547 54 P HA 0.130 nan 4.420 nan 0.000 0.269 54 P C -2.533 174.886 177.300 0.198 0.000 1.217 54 P CA -0.891 62.291 63.100 0.138 0.000 0.783 54 P CB -0.273 31.486 31.700 0.097 0.000 0.898 55 P HA 0.010 nan 4.420 nan 0.000 0.266 55 P C 1.038 178.396 177.300 0.097 0.000 1.193 55 P CA 0.296 63.442 63.100 0.078 0.000 0.770 55 P CB 0.258 31.980 31.700 0.036 0.000 0.836 56 L N 1.690 122.970 121.223 0.094 0.000 2.043 56 L HA -0.224 4.108 4.340 -0.013 0.000 0.212 56 L C 2.127 179.015 176.870 0.030 0.000 1.075 56 L CA 1.704 56.578 54.840 0.058 0.000 0.752 56 L CB -0.768 41.319 42.059 0.047 0.000 0.891 56 L HN 0.479 nan 8.230 nan 0.000 0.432 57 E N 0.355 120.571 120.200 0.027 0.000 2.204 57 E HA -0.210 4.132 4.350 -0.013 0.000 0.195 57 E C 1.598 178.209 176.600 0.017 0.000 0.990 57 E CA 1.068 57.479 56.400 0.018 0.000 0.821 57 E CB -0.117 29.592 29.700 0.016 0.000 0.750 57 E HN 0.653 nan 8.360 nan 0.000 0.477 58 E N -0.167 120.047 120.200 0.024 0.000 2.489 58 E HA 0.116 4.459 4.350 -0.013 0.000 0.193 58 E C 0.564 177.174 176.600 0.018 0.000 1.057 58 E CA -0.041 56.371 56.400 0.021 0.000 0.866 58 E CB 0.270 29.985 29.700 0.026 0.000 0.916 58 E HN 0.166 nan 8.360 nan 0.000 0.500 59 M N 0.773 120.382 119.600 0.014 0.000 2.537 59 M HA 0.182 4.655 4.480 -0.013 0.000 0.324 59 M C -0.288 176.009 176.300 -0.005 0.000 1.187 59 M CA -0.642 54.658 55.300 0.001 0.000 0.993 59 M CB 1.603 34.195 32.600 -0.013 0.000 1.666 59 M HN -0.225 nan 8.290 nan 0.000 0.461 60 D N 2.797 123.192 120.400 -0.009 0.000 2.494 60 D HA 0.135 4.767 4.640 -0.013 0.000 0.217 60 D C -0.485 175.806 176.300 -0.016 0.000 1.153 60 D CA 0.103 54.097 54.000 -0.010 0.000 0.954 60 D CB 0.438 41.233 40.800 -0.007 0.000 1.034 60 D HN 0.524 nan 8.370 nan 0.000 0.518 61 E N 2.333 122.523 120.200 -0.018 0.000 2.422 61 E HA 0.122 4.465 4.350 -0.013 0.000 0.260 61 E C -1.867 174.724 176.600 -0.016 0.000 1.108 61 E CA -1.233 55.153 56.400 -0.023 0.000 0.943 61 E CB 0.481 30.168 29.700 -0.021 0.000 0.961 61 E HN 0.363 nan 8.360 nan 0.000 0.443 62 P HA 0.027 nan 4.420 nan 0.000 0.275 62 P C -0.870 176.424 177.300 -0.009 0.000 1.228 62 P CA 0.120 63.213 63.100 -0.012 0.000 0.786 62 P CB 0.466 32.158 31.700 -0.013 0.000 0.927 63 E N 1.639 121.835 120.200 -0.006 0.000 2.491 63 E HA 0.026 4.368 4.350 -0.013 0.000 0.250 63 E C -0.359 176.239 176.600 -0.003 0.000 1.061 63 E CA 0.775 57.173 56.400 -0.004 0.000 0.942 63 E CB -0.072 29.626 29.700 -0.003 0.000 0.957 63 E HN 0.311 nan 8.360 nan 0.000 0.480 64 D N 2.483 122.882 120.400 -0.003 0.000 2.591 64 D HA 0.176 4.809 4.640 -0.013 0.000 0.222 64 D C 0.137 176.437 176.300 0.000 0.000 1.360 64 D CA -0.386 53.613 54.000 -0.002 0.000 0.967 64 D CB 1.157 41.955 40.800 -0.004 0.000 1.456 64 D HN 0.289 nan 8.370 nan 0.000 0.588 65 A N 4.344 127.164 122.820 0.001 0.000 2.024 65 A HA -0.121 4.191 4.320 -0.013 0.000 0.220 65 A C 1.981 179.567 177.584 0.004 0.000 1.164 65 A CA 0.919 52.958 52.037 0.003 0.000 0.643 65 A CB -0.369 18.633 19.000 0.003 0.000 0.806 65 A HN 0.669 nan 8.150 nan 0.000 0.451 66 I N -0.480 120.092 120.570 0.004 0.000 2.252 66 I HA -0.174 3.989 4.170 -0.013 0.000 0.245 66 I C 2.503 178.624 176.117 0.006 0.000 1.102 66 I CA 1.343 62.647 61.300 0.006 0.000 1.385 66 I CB -1.314 36.690 38.000 0.006 0.000 1.064 66 I HN 0.358 nan 8.210 nan 0.000 0.414 67 R N 0.682 121.184 120.500 0.003 0.000 2.096 67 R HA -0.159 4.173 4.340 -0.013 0.000 0.235 67 R C 2.188 178.491 176.300 0.004 0.000 1.127 67 R CA 1.222 57.323 56.100 0.002 0.000 0.968 67 R CB -0.121 30.177 30.300 -0.002 0.000 0.861 67 R HN 0.471 nan 8.270 nan 0.000 0.440 68 E N 0.158 120.360 120.200 0.004 0.000 2.077 68 E HA -0.176 4.166 4.350 -0.013 0.000 0.193 68 E C 1.891 178.495 176.600 0.007 0.000 0.989 68 E CA 1.351 57.754 56.400 0.005 0.000 0.800 68 E CB 0.006 29.708 29.700 0.004 0.000 0.746 68 E HN 0.311 nan 8.360 nan 0.000 0.452 69 M N 0.350 119.955 119.600 0.008 0.000 2.506 69 M HA 0.013 4.485 4.480 -0.013 0.000 0.260 69 M C 0.054 176.362 176.300 0.013 0.000 1.104 69 M CA 0.435 55.741 55.300 0.010 0.000 1.112 69 M CB 0.750 33.356 32.600 0.010 0.000 1.401 69 M HN -0.155 nan 8.290 nan 0.000 0.473 70 V N 1.459 121.381 119.914 0.013 0.000 2.311 70 V HA 0.170 4.282 4.120 -0.013 0.000 0.275 70 V C -0.281 175.822 176.094 0.015 0.000 1.022 70 V CA -0.776 61.533 62.300 0.016 0.000 0.830 70 V CB 1.002 32.835 31.823 0.017 0.000 1.012 70 V HN 0.134 nan 8.190 nan 0.000 0.452 71 E N 8.277 128.487 120.200 0.017 0.000 2.299 71 E HA 0.282 4.625 4.350 -0.013 0.000 0.272 71 E C -2.250 174.360 176.600 0.016 0.000 1.043 71 E CA -1.287 55.122 56.400 0.015 0.000 0.895 71 E CB 0.737 30.447 29.700 0.016 0.000 1.011 71 E HN 0.455 nan 8.360 nan 0.000 0.432 72 P HA 0.097 nan 4.420 nan 0.000 0.271 72 P C -0.019 177.286 177.300 0.009 0.000 1.216 72 P CA -0.175 62.934 63.100 0.015 0.000 0.776 72 P CB 0.276 31.986 31.700 0.017 0.000 0.881 73 I N -1.089 119.484 120.570 0.006 0.000 2.938 73 I HA 0.054 4.216 4.170 -0.013 0.000 0.285 73 I C 0.641 176.744 176.117 -0.024 0.000 1.182 73 I CA -0.120 61.176 61.300 -0.006 0.000 1.388 73 I CB 0.208 38.203 38.000 -0.009 0.000 1.390 73 I HN 0.117 nan 8.210 nan 0.000 0.600 74 D N 3.678 124.055 120.400 -0.040 0.000 2.144 74 D HA -0.093 4.540 4.640 -0.013 0.000 0.199 74 D C 2.134 178.379 176.300 -0.093 0.000 0.984 74 D CA 1.808 55.774 54.000 -0.057 0.000 0.834 74 D CB -0.360 40.402 40.800 -0.062 0.000 0.955 74 D HN 0.901 nan 8.370 nan 0.000 0.465 75 G N 0.505 109.231 108.800 -0.123 0.000 2.422 75 G HA2 -0.115 3.838 3.960 -0.013 0.000 0.218 75 G HA3 -0.115 3.838 3.960 -0.013 0.000 0.218 75 G C 1.682 176.515 174.900 -0.112 0.000 1.140 75 G CA 0.962 45.959 45.100 -0.172 0.000 0.775 75 G HN 0.388 nan 8.290 nan 0.000 0.545 76 A N 1.225 124.014 122.820 -0.051 0.000 1.873 76 A HA 0.016 4.328 4.320 -0.013 0.000 0.215 76 A C 2.295 179.901 177.584 0.036 0.000 1.186 76 A CA 1.807 53.850 52.037 0.010 0.000 0.616 76 A CB -0.331 18.689 19.000 0.034 0.000 0.823 76 A HN 0.358 nan 8.150 nan 0.000 0.442 77 K N -0.157 120.248 120.400 0.008 0.000 2.103 77 K HA -0.121 4.191 4.320 -0.013 0.000 0.207 77 K C 2.124 178.725 176.600 0.001 0.000 1.048 77 K CA 1.292 57.588 56.287 0.015 0.000 0.930 77 K CB -0.328 32.171 32.500 -0.002 0.000 0.716 77 K HN 0.447 nan 8.250 nan 0.000 0.444 78 A N 0.406 123.197 122.820 -0.049 0.000 2.067 78 A HA 0.127 4.439 4.320 -0.013 0.000 0.217 78 A C 1.586 179.103 177.584 -0.113 0.000 1.156 78 A CA 1.131 53.125 52.037 -0.072 0.000 0.683 78 A CB -0.273 18.655 19.000 -0.119 0.000 0.808 78 A HN 0.444 nan 8.150 nan 0.000 0.455 79 G N -0.269 108.414 108.800 -0.196 0.000 2.132 79 G HA2 -0.185 3.768 3.960 -0.013 0.000 0.234 79 G HA3 -0.185 3.768 3.960 -0.013 0.000 0.234 79 G C -0.457 174.213 174.900 -0.384 0.000 0.989 79 G CA 0.118 44.917 45.100 -0.501 0.000 0.676 79 G HN 0.446 nan 8.290 nan 0.000 0.522 80 D N 0.480 120.731 120.400 -0.249 0.000 2.443 80 D HA 0.261 4.894 4.640 -0.013 0.000 0.234 80 D C 1.470 177.676 176.300 -0.157 0.000 1.172 80 D CA 0.143 54.033 54.000 -0.183 0.000 0.878 80 D CB 0.434 41.103 40.800 -0.219 0.000 1.204 80 D HN 0.507 nan 8.370 nan 0.000 0.453 81 R N 0.168 120.612 120.500 -0.094 0.000 2.873 81 R HA 0.152 4.484 4.340 -0.013 0.000 0.267 81 R C -0.328 175.925 176.300 -0.078 0.000 1.009 81 R CA -0.321 55.735 56.100 -0.073 0.000 1.152 81 R CB 0.251 30.520 30.300 -0.052 0.000 1.047 81 R HN 0.156 nan 8.270 nan 0.000 0.470 82 V N 3.498 123.377 119.914 -0.059 0.000 2.432 82 V HA 0.259 4.371 4.120 -0.013 0.000 0.275 82 V C 0.398 176.441 176.094 -0.086 0.000 1.043 82 V CA -0.206 62.060 62.300 -0.056 0.000 0.925 82 V CB 0.940 32.750 31.823 -0.022 0.000 0.985 82 V HN 0.620 nan 8.190 nan 0.000 0.466 83 R N 3.090 123.511 120.500 -0.133 0.000 2.950 83 R HA 0.630 4.962 4.340 -0.013 0.000 0.253 83 R C -0.982 175.260 176.300 -0.097 0.000 1.168 83 R CA -0.753 55.190 56.100 -0.262 0.000 1.014 83 R CB 1.929 31.798 30.300 -0.718 0.000 1.228 83 R HN 0.736 nan 8.270 nan 0.000 0.487 84 Y N -1.766 118.417 120.300 -0.195 0.000 2.634 84 Y HA 0.820 5.362 4.550 -0.013 0.000 0.340 84 Y C -0.807 175.145 175.900 0.088 0.000 1.058 84 Y CA -1.279 56.808 58.100 -0.021 0.000 1.081 84 Y CB 1.692 40.143 38.460 -0.015 0.000 1.295 84 Y HN 0.494 nan 8.280 nan 0.000 0.487 85 I N 2.017 122.587 120.570 0.000 0.000 2.619 85 I HA 0.391 4.553 4.170 -0.013 0.000 0.292 85 I C -1.726 174.435 176.117 0.074 0.000 1.100 85 I CA -0.678 60.545 61.300 -0.130 0.000 1.043 85 I CB 2.153 40.047 38.000 -0.177 0.000 1.239 85 I HN 0.923 nan 8.210 nan 0.000 0.420 86 Q N 6.336 126.106 119.800 -0.049 0.000 2.323 86 Q HA 0.537 4.869 4.340 -0.013 0.000 0.271 86 Q C -2.152 173.688 176.000 -0.265 0.000 1.048 86 Q CA -0.517 55.298 55.803 0.019 0.000 0.792 86 Q CB 1.875 30.695 28.738 0.138 0.000 1.280 86 Q HN 0.587 nan 8.270 nan 0.000 0.441 87 F N 0.720 120.725 119.950 0.092 0.000 2.546 87 F HA 0.554 5.073 4.527 -0.013 0.000 0.320 87 F C -0.014 175.828 175.800 0.070 0.000 1.076 87 F CA -0.632 57.429 58.000 0.101 0.000 0.928 87 F CB 2.668 41.743 39.000 0.125 0.000 1.189 87 F HN 0.334 nan 8.300 nan 0.000 0.465 88 T N 1.613 116.336 114.554 0.280 0.000 2.807 88 T HA 0.385 4.727 4.350 -0.013 0.000 0.279 88 T C -1.356 173.459 174.700 0.191 0.000 0.993 88 T CA -0.811 61.398 62.100 0.181 0.000 0.970 88 T CB 1.059 70.025 68.868 0.162 0.000 0.950 88 T HN 0.344 nan 8.240 nan 0.000 0.441 89 D N 1.812 122.281 120.400 0.116 0.000 2.492 89 D HA 0.256 4.888 4.640 -0.013 0.000 0.248 89 D C -0.226 176.117 176.300 0.072 0.000 1.101 89 D CA -0.330 53.719 54.000 0.082 0.000 0.840 89 D CB 2.057 42.870 40.800 0.022 0.000 1.209 89 D HN 0.425 nan 8.370 nan 0.000 0.524 90 S N 1.692 117.434 115.700 0.071 0.000 2.562 90 S HA 0.063 4.526 4.470 -0.013 0.000 0.281 90 S C 1.425 175.992 174.600 -0.055 0.000 1.333 90 S CA -0.152 58.082 58.200 0.058 0.000 1.052 90 S CB 0.571 63.841 63.200 0.116 0.000 0.884 90 S HN 0.383 nan 8.310 nan 0.000 0.506 91 M N 3.593 123.075 119.600 -0.198 0.000 2.595 91 M HA 0.065 4.538 4.480 -0.013 0.000 0.248 91 M C -0.462 175.405 176.300 -0.721 0.000 1.119 91 M CA 0.583 55.634 55.300 -0.415 0.000 1.079 91 M CB -0.081 32.253 32.600 -0.444 0.000 1.472 91 M HN 0.678 nan 8.290 nan 0.000 0.501 92 Y N 0.424 120.602 120.300 -0.204 0.000 2.735 92 Y HA 0.160 4.702 4.550 -0.013 0.000 0.354 92 Y C -0.317 175.549 175.900 -0.056 0.000 1.288 92 Y CA -0.371 57.587 58.100 -0.237 0.000 1.836 92 Y CB -1.223 37.222 38.460 -0.024 0.000 1.920 92 Y HN 0.108 nan 8.280 nan 0.000 0.438 93 F N -0.992 118.983 119.950 0.042 0.000 3.074 93 F HA -0.314 4.205 4.527 -0.014 0.000 0.289 93 F C 1.179 176.989 175.800 0.017 0.000 0.863 93 F CA -0.007 58.009 58.000 0.026 0.000 1.121 93 F CB -1.702 37.325 39.000 0.046 0.000 1.169 93 F HN 0.407 nan 8.300 nan 0.000 0.570 94 A N 0.892 123.770 122.820 0.097 0.000 2.507 94 A HA 0.333 4.645 4.320 -0.013 0.000 0.235 94 A C -0.658 176.967 177.584 0.068 0.000 1.070 94 A CA -0.348 51.728 52.037 0.065 0.000 0.768 94 A CB 0.094 19.112 19.000 0.029 0.000 1.011 94 A HN 0.117 nan 8.150 nan 0.000 0.502 95 P HA -0.026 nan 4.420 nan 0.000 0.215 95 P C 0.661 178.001 177.300 0.066 0.000 1.157 95 P CA 1.885 65.059 63.100 0.123 0.000 0.859 95 P CB 0.016 31.819 31.700 0.170 0.000 0.786 96 A N -0.274 122.516 122.820 -0.050 0.000 2.269 96 A HA 0.555 4.868 4.320 -0.013 0.000 0.319 96 A C 0.083 177.573 177.584 -0.158 0.000 1.110 96 A CA -0.167 51.702 52.037 -0.280 0.000 0.847 96 A CB 0.689 19.541 19.000 -0.245 0.000 1.161 96 A HN -0.007 nan 8.150 nan 0.000 0.497 97 Q N -0.795 118.883 119.800 -0.203 0.000 2.565 97 Q HA 0.353 4.685 4.340 -0.013 0.000 0.294 97 Q C -2.328 173.560 176.000 -0.187 0.000 1.005 97 Q CA -1.644 54.069 55.803 -0.150 0.000 0.771 97 Q CB 1.257 29.918 28.738 -0.129 0.000 1.486 97 Q HN 0.331 nan 8.270 nan 0.000 0.422 98 P HA -0.095 nan 4.420 nan 0.000 0.214 98 P C 0.982 178.059 177.300 -0.371 0.000 1.162 98 P CA 1.604 64.514 63.100 -0.316 0.000 0.879 98 P CB 0.042 31.500 31.700 -0.402 0.000 0.786 99 Y N -1.019 119.189 120.300 -0.152 0.000 2.293 99 Y HA -0.146 4.397 4.550 -0.012 0.000 0.291 99 Y C 2.389 178.186 175.900 -0.171 0.000 1.137 99 Y CA 0.458 58.473 58.100 -0.142 0.000 1.202 99 Y CB -1.189 37.209 38.460 -0.105 0.000 0.990 99 Y HN -0.277 nan 8.280 nan 0.000 0.537 100 V N 0.437 120.306 119.914 -0.074 0.000 2.282 100 V HA -0.393 3.720 4.120 -0.013 0.000 0.249 100 V C 2.286 178.270 176.094 -0.184 0.000 1.057 100 V CA 2.123 64.330 62.300 -0.155 0.000 1.032 100 V CB -0.524 31.155 31.823 -0.240 0.000 0.645 100 V HN 0.396 nan 8.190 nan 0.000 0.447 101 R N -0.368 119.964 120.500 -0.280 0.000 2.070 101 R HA -0.137 4.195 4.340 -0.013 0.000 0.233 101 R C 2.565 178.434 176.300 -0.719 0.000 1.137 101 R CA 1.825 57.618 56.100 -0.511 0.000 0.945 101 R CB -0.571 29.337 30.300 -0.652 0.000 0.845 101 R HN 0.446 nan 8.270 nan 0.000 0.430 102 S N 0.328 115.758 115.700 -0.451 0.000 2.383 102 S HA -0.062 4.400 4.470 -0.013 0.000 0.227 102 S C 1.836 176.395 174.600 -0.068 0.000 1.026 102 S CA 0.978 59.008 58.200 -0.284 0.000 0.981 102 S CB -0.078 63.056 63.200 -0.110 0.000 0.818 102 S HN 0.284 nan 8.310 nan 0.000 0.472 103 R N 1.209 121.698 120.500 -0.018 0.000 2.073 103 R HA -0.030 4.303 4.340 -0.013 0.000 0.234 103 R C 2.604 178.948 176.300 0.073 0.000 1.134 103 R CA 1.401 57.533 56.100 0.053 0.000 0.952 103 R CB -0.526 29.805 30.300 0.052 0.000 0.850 103 R HN 0.395 nan 8.270 nan 0.000 0.433 104 A N 0.461 123.320 122.820 0.066 0.000 1.902 104 A HA -0.156 4.156 4.320 -0.013 0.000 0.217 104 A C 1.962 179.687 177.584 0.236 0.000 1.181 104 A CA 1.089 53.222 52.037 0.160 0.000 0.623 104 A CB -0.830 18.352 19.000 0.304 0.000 0.818 104 A HN 0.422 nan 8.150 nan 0.000 0.443 105 Y N -1.357 118.995 120.300 0.087 0.000 2.224 105 Y HA -0.156 4.387 4.550 -0.012 0.000 0.289 105 Y C 1.980 177.931 175.900 0.085 0.000 1.146 105 Y CA 0.501 58.682 58.100 0.135 0.000 1.182 105 Y CB -0.122 38.476 38.460 0.229 0.000 0.983 105 Y HN 0.227 nan 8.280 nan 0.000 0.524 106 L N -1.598 119.765 121.223 0.233 0.000 2.558 106 L HA -0.069 4.264 4.340 -0.013 0.000 0.225 106 L C 1.870 178.808 176.870 0.113 0.000 1.128 106 L CA 0.705 55.644 54.840 0.164 0.000 0.868 106 L CB -0.294 41.851 42.059 0.142 0.000 1.006 106 L HN 0.291 nan 8.230 nan 0.000 0.454 107 C N -1.269 118.085 119.300 0.090 0.000 2.507 107 C HA 0.027 4.479 4.460 -0.013 0.000 0.280 107 C C 2.712 177.696 174.990 -0.010 0.000 1.345 107 C CA 0.136 59.197 59.018 0.073 0.000 1.736 107 C CB -0.435 27.356 27.740 0.085 0.000 2.060 107 C HN 0.455 nan 8.230 nan 0.000 0.498 108 R N -1.267 119.142 120.500 -0.152 0.000 2.156 108 R HA 0.135 4.467 4.340 -0.013 0.000 0.207 108 R C -0.261 175.817 176.300 -0.370 0.000 1.040 108 R CA 0.729 56.609 56.100 -0.366 0.000 1.013 108 R CB 0.048 29.922 30.300 -0.709 0.000 0.931 108 R HN 0.538 nan 8.270 nan 0.000 0.465 109 Y N 0.457 120.804 120.300 0.079 0.000 2.429 109 Y HA 0.414 4.957 4.550 -0.013 0.000 0.342 109 Y C 0.233 176.158 175.900 0.041 0.000 1.004 109 Y CA -1.356 56.764 58.100 0.032 0.000 1.075 109 Y CB 1.307 39.750 38.460 -0.029 0.000 1.214 109 Y HN -0.297 nan 8.280 nan 0.000 0.455 110 R N 0.429 121.045 120.500 0.194 0.000 2.528 110 R HA 0.428 4.760 4.340 -0.013 0.000 0.271 110 R C 0.524 176.883 176.300 0.098 0.000 1.056 110 R CA -0.116 56.054 56.100 0.116 0.000 1.117 110 R CB 0.687 31.036 30.300 0.082 0.000 1.085 110 R HN 1.021 nan 8.270 nan 0.000 0.530 111 G N 0.331 109.177 108.800 0.076 0.000 2.338 111 G HA2 -0.237 3.715 3.960 -0.013 0.000 0.296 111 G HA3 -0.237 3.715 3.960 -0.013 0.000 0.296 111 G C -0.265 174.671 174.900 0.061 0.000 1.040 111 G CA 0.420 45.554 45.100 0.056 0.000 1.004 111 G HN 0.761 nan 8.290 nan 0.000 0.509 112 A N -0.172 122.702 122.820 0.090 0.000 2.330 112 A HA 0.687 4.999 4.320 -0.013 0.000 0.327 112 A C -0.287 177.361 177.584 0.106 0.000 1.155 112 A CA -0.217 51.885 52.037 0.108 0.000 0.803 112 A CB 1.424 20.531 19.000 0.179 0.000 1.208 112 A HN 0.428 nan 8.150 nan 0.000 0.477 113 D N 2.066 122.524 120.400 0.096 0.000 2.472 113 D HA 0.547 5.180 4.640 -0.013 0.000 0.234 113 D C -0.252 176.116 176.300 0.113 0.000 1.088 113 D CA 0.036 54.088 54.000 0.088 0.000 0.882 113 D CB 1.075 41.911 40.800 0.060 0.000 1.037 113 D HN 0.649 nan 8.370 nan 0.000 0.520 114 A N 2.632 125.526 122.820 0.125 0.000 2.292 114 A HA 0.760 5.072 4.320 -0.013 0.000 0.319 114 A C 0.347 177.962 177.584 0.052 0.000 1.206 114 A CA -0.477 51.635 52.037 0.126 0.000 0.835 114 A CB 1.283 20.366 19.000 0.139 0.000 1.164 114 A HN 0.522 nan 8.150 nan 0.000 0.505 115 G N 0.931 109.744 108.800 0.023 0.000 2.530 115 G HA2 0.565 4.517 3.960 -0.013 0.000 0.316 115 G HA3 0.565 4.517 3.960 -0.013 0.000 0.316 115 G C -0.588 174.258 174.900 -0.090 0.000 1.298 115 G CA -0.322 44.766 45.100 -0.020 0.000 0.948 115 G HN 0.651 nan 8.290 nan 0.000 0.486 116 T N 1.738 116.206 114.554 -0.145 0.000 2.823 116 T HA 0.684 5.026 4.350 -0.013 0.000 0.279 116 T C -0.395 174.132 174.700 -0.288 0.000 0.998 116 T CA -0.182 61.726 62.100 -0.320 0.000 0.994 116 T CB 1.359 69.816 68.868 -0.684 0.000 0.960 116 T HN 0.315 nan 8.240 nan 0.000 0.448 117 L N 1.056 122.102 121.223 -0.296 0.000 2.397 117 L HA 0.506 4.838 4.340 -0.013 0.000 0.251 117 L C 1.525 178.222 176.870 -0.287 0.000 1.064 117 L CA -0.855 53.852 54.840 -0.223 0.000 0.859 117 L CB 1.178 43.156 42.059 -0.135 0.000 1.468 117 L HN 0.648 nan 8.230 nan 0.000 0.411 118 S N -1.004 114.537 115.700 -0.265 0.000 2.387 118 S HA -0.016 4.446 4.470 -0.013 0.000 0.226 118 S C 1.243 175.349 174.600 -0.825 0.000 1.026 118 S CA 0.838 58.774 58.200 -0.441 0.000 0.972 118 S CB -0.458 62.557 63.200 -0.308 0.000 0.814 118 S HN 0.855 nan 8.310 nan 0.000 0.477 119 G N 1.453 109.940 108.800 -0.522 0.000 3.324 119 G HA2 0.479 4.431 3.960 -0.013 0.000 0.251 119 G HA3 0.479 4.431 3.960 -0.013 0.000 0.251 119 G C 0.126 174.968 174.900 -0.096 0.000 1.072 119 G CA -0.797 44.105 45.100 -0.330 0.000 0.787 119 G HN 0.664 nan 8.290 nan 0.000 0.537 120 R N -0.942 119.484 120.500 -0.123 0.000 2.634 120 R HA 0.640 4.972 4.340 -0.013 0.000 0.263 120 R C -1.986 174.268 176.300 -0.077 0.000 1.060 120 R CA -0.954 55.118 56.100 -0.047 0.000 0.898 120 R CB 1.104 31.391 30.300 -0.021 0.000 1.253 120 R HN -0.024 nan 8.270 nan 0.000 0.461 121 Q N 2.868 122.661 119.800 -0.012 0.000 2.315 121 Q HA 0.533 4.866 4.340 -0.013 0.000 0.273 121 Q C -1.701 174.345 176.000 0.077 0.000 1.053 121 Q CA -0.758 55.025 55.803 -0.034 0.000 0.817 121 Q CB 2.677 31.350 28.738 -0.109 0.000 1.326 121 Q HN 0.823 nan 8.270 nan 0.000 0.423 122 I N 4.127 124.740 120.570 0.072 0.000 2.730 122 I HA 0.581 4.743 4.170 -0.013 0.000 0.298 122 I C -1.419 174.821 176.117 0.206 0.000 1.089 122 I CA -1.144 60.245 61.300 0.149 0.000 1.041 122 I CB 2.191 40.235 38.000 0.074 0.000 1.235 122 I HN 0.781 nan 8.210 nan 0.000 0.423 123 I N 6.025 126.749 120.570 0.256 0.000 2.498 123 I HA 0.442 4.604 4.170 -0.013 0.000 0.290 123 I C -1.300 174.899 176.117 0.137 0.000 1.032 123 I CA -0.207 61.223 61.300 0.216 0.000 1.073 123 I CB 1.641 39.766 38.000 0.207 0.000 1.251 123 I HN 0.597 nan 8.210 nan 0.000 0.426 124 E N 5.393 125.653 120.200 0.100 0.000 2.187 124 E HA 0.530 4.873 4.350 -0.013 0.000 0.268 124 E C -1.028 175.588 176.600 0.026 0.000 0.896 124 E CA -0.664 55.777 56.400 0.068 0.000 0.766 124 E CB 2.540 32.278 29.700 0.063 0.000 1.142 124 E HN 0.567 nan 8.360 nan 0.000 0.408 125 T N 0.684 115.231 114.554 -0.010 0.000 2.711 125 T HA 0.234 4.576 4.350 -0.013 0.000 0.302 125 T C -1.178 173.490 174.700 -0.054 0.000 1.373 125 T CA -0.878 61.206 62.100 -0.027 0.000 1.000 125 T CB 1.026 69.870 68.868 -0.040 0.000 1.483 125 T HN 0.263 nan 8.240 nan 0.000 0.499 126 R N 2.104 122.567 120.500 -0.061 0.000 2.585 126 R HA 0.093 4.425 4.340 -0.013 0.000 0.275 126 R C 1.364 177.592 176.300 -0.120 0.000 1.018 126 R CA 0.182 56.228 56.100 -0.091 0.000 1.072 126 R CB 0.173 30.414 30.300 -0.097 0.000 0.953 126 R HN 0.855 nan 8.270 nan 0.000 0.419 127 E N 3.335 123.456 120.200 -0.133 0.000 2.085 127 E HA -0.255 4.087 4.350 -0.013 0.000 0.194 127 E C 1.763 178.302 176.600 -0.101 0.000 0.994 127 E CA 1.620 57.970 56.400 -0.085 0.000 0.801 127 E CB 0.175 29.881 29.700 0.010 0.000 0.743 127 E HN 0.538 nan 8.360 nan 0.000 0.453 128 R N 0.169 120.474 120.500 -0.326 0.000 2.115 128 R HA -0.084 4.248 4.340 -0.013 0.000 0.226 128 R C 1.379 177.595 176.300 -0.140 0.000 1.100 128 R CA 1.580 57.496 56.100 -0.307 0.000 0.980 128 R CB -0.188 29.719 30.300 -0.655 0.000 0.875 128 R HN 0.151 nan 8.270 nan 0.000 0.445 129 D N 1.303 121.618 120.400 -0.142 0.000 2.183 129 D HA -0.107 4.525 4.640 -0.013 0.000 0.203 129 D C 1.990 178.214 176.300 -0.126 0.000 0.969 129 D CA 0.792 54.725 54.000 -0.111 0.000 0.842 129 D CB 0.017 40.760 40.800 -0.096 0.000 0.957 129 D HN 0.186 nan 8.370 nan 0.000 0.484 130 L N 1.780 122.934 121.223 -0.116 0.000 2.046 130 L HA -0.170 4.162 4.340 -0.013 0.000 0.208 130 L C 1.992 178.794 176.870 -0.112 0.000 1.077 130 L CA 1.757 56.522 54.840 -0.125 0.000 0.747 130 L CB -0.404 41.605 42.059 -0.084 0.000 0.896 130 L HN -0.107 nan 8.230 nan 0.000 0.432 131 E N -0.283 119.885 120.200 -0.054 0.000 2.070 131 E HA -0.271 4.071 4.350 -0.013 0.000 0.197 131 E C 2.126 178.688 176.600 -0.063 0.000 1.004 131 E CA 1.825 58.204 56.400 -0.035 0.000 0.805 131 E CB -0.166 29.556 29.700 0.037 0.000 0.744 131 E HN 0.545 nan 8.360 nan 0.000 0.451 132 K N 0.399 120.758 120.400 -0.070 0.000 2.057 132 K HA -0.126 4.187 4.320 -0.013 0.000 0.207 132 K C 2.232 178.758 176.600 -0.124 0.000 1.049 132 K CA 1.078 57.323 56.287 -0.071 0.000 0.931 132 K CB -0.190 32.277 32.500 -0.055 0.000 0.714 132 K HN 0.143 nan 8.250 nan 0.000 0.440 133 I N 1.209 121.640 120.570 -0.232 0.000 2.179 133 I HA -0.288 3.875 4.170 -0.013 0.000 0.242 133 I C 2.233 178.157 176.117 -0.323 0.000 1.088 133 I CA 1.206 62.244 61.300 -0.437 0.000 1.357 133 I CB -0.224 37.343 38.000 -0.722 0.000 1.051 133 I HN 0.065 nan 8.210 nan 0.000 0.409 134 S N 0.396 115.964 115.700 -0.220 0.000 2.382 134 S HA -0.223 4.240 4.470 -0.013 0.000 0.228 134 S C 1.903 176.452 174.600 -0.085 0.000 1.027 134 S CA 1.359 59.477 58.200 -0.135 0.000 0.991 134 S CB -0.248 62.886 63.200 -0.110 0.000 0.823 134 S HN 0.269 nan 8.310 nan 0.000 0.469 135 K N 1.978 122.334 120.400 -0.073 0.000 2.020 135 K HA -0.169 4.143 4.320 -0.013 0.000 0.212 135 K C 2.067 178.665 176.600 -0.003 0.000 1.050 135 K CA 1.979 58.246 56.287 -0.034 0.000 0.929 135 K CB -0.440 32.047 32.500 -0.022 0.000 0.714 135 K HN 0.472 nan 8.250 nan 0.000 0.443 136 E N -0.078 120.123 120.200 0.002 0.000 2.077 136 E HA -0.166 4.176 4.350 -0.013 0.000 0.193 136 E C 1.956 178.625 176.600 0.114 0.000 0.989 136 E CA 1.220 57.669 56.400 0.082 0.000 0.800 136 E CB -0.117 29.659 29.700 0.128 0.000 0.746 136 E HN 0.362 nan 8.360 nan 0.000 0.452 137 L N 0.395 121.601 121.223 -0.029 0.000 2.131 137 L HA -0.175 4.158 4.340 -0.013 0.000 0.210 137 L C 2.375 179.215 176.870 -0.051 0.000 1.092 137 L CA 0.764 55.528 54.840 -0.127 0.000 0.759 137 L CB -0.209 41.661 42.059 -0.314 0.000 0.903 137 L HN 0.272 nan 8.230 nan 0.000 0.435 138 L N -1.291 119.916 121.223 -0.026 0.000 2.298 138 L HA -0.034 4.298 4.340 -0.013 0.000 0.209 138 L C 2.306 179.224 176.870 0.081 0.000 1.084 138 L CA 0.584 55.367 54.840 -0.094 0.000 0.816 138 L CB -0.124 41.849 42.059 -0.144 0.000 0.967 138 L HN 0.165 nan 8.230 nan 0.000 0.460 139 E N -0.441 119.818 120.200 0.099 0.000 2.230 139 E HA -0.058 4.285 4.350 -0.013 0.000 0.192 139 E C 0.990 177.689 176.600 0.165 0.000 0.987 139 E CA 0.944 57.419 56.400 0.125 0.000 0.841 139 E CB 0.210 29.961 29.700 0.084 0.000 0.783 139 E HN 0.501 nan 8.360 nan 0.000 0.481 140 T N -1.078 113.601 114.554 0.209 0.000 2.867 140 T HA 0.078 4.420 4.350 -0.013 0.000 0.286 140 T C 1.054 175.905 174.700 0.252 0.000 1.022 140 T CA -0.622 61.607 62.100 0.215 0.000 0.933 140 T CB 0.953 69.970 68.868 0.248 0.000 1.280 140 T HN 0.074 nan 8.240 nan 0.000 0.566 141 E N -0.375 119.938 120.200 0.189 0.000 2.516 141 E HA 0.008 4.350 4.350 -0.013 0.000 0.199 141 E C 1.135 177.922 176.600 0.311 0.000 1.069 141 E CA 0.228 56.734 56.400 0.177 0.000 0.876 141 E CB -0.680 29.053 29.700 0.055 0.000 0.843 141 E HN 0.657 nan 8.360 nan 0.000 0.530 142 F N 0.728 120.900 119.950 0.370 0.000 2.269 142 F HA -0.024 4.495 4.527 -0.013 0.000 0.301 142 F C 0.851 176.716 175.800 0.108 0.000 1.082 142 F CA 0.665 58.786 58.000 0.202 0.000 1.360 142 F CB 0.147 39.185 39.000 0.064 0.000 1.041 142 F HN 0.066 nan 8.300 nan 0.000 0.512 143 F N 0.231 120.277 119.950 0.160 0.000 2.520 143 F HA 0.363 4.882 4.527 -0.013 0.000 0.322 143 F C -0.777 175.089 175.800 0.110 0.000 1.103 143 F CA -1.473 56.576 58.000 0.082 0.000 0.926 143 F CB 1.159 40.197 39.000 0.063 0.000 1.154 143 F HN -0.283 nan 8.300 nan 0.000 0.453 144 D N 6.880 126.956 120.400 -0.541 0.000 2.505 144 D HA 0.451 5.083 4.640 -0.013 0.000 0.249 144 D C -2.158 173.613 176.300 -0.881 0.000 1.082 144 D CA -2.261 51.443 54.000 -0.492 0.000 0.839 144 D CB 2.700 43.383 40.800 -0.195 0.000 1.317 144 D HN 0.214 nan 8.370 nan 0.000 0.497 145 P HA 0.049 nan 4.420 nan 0.000 0.241 145 P C 0.436 177.663 177.300 -0.121 0.000 1.191 145 P CA 0.338 63.240 63.100 -0.330 0.000 0.771 145 P CB 0.515 32.234 31.700 0.031 0.000 0.929 146 A N 0.488 123.240 122.820 -0.114 0.000 1.920 146 A HA 0.085 4.397 4.320 -0.013 0.000 0.209 146 A C 2.148 179.707 177.584 -0.042 0.000 1.229 146 A CA 0.503 52.509 52.037 -0.052 0.000 0.671 146 A CB -0.233 18.733 19.000 -0.057 0.000 0.886 146 A HN -0.068 nan 8.150 nan 0.000 0.461 147 R N -0.156 120.304 120.500 -0.066 0.000 2.334 147 R HA 0.261 4.594 4.340 -0.013 0.000 0.216 147 R C 0.214 176.510 176.300 -0.007 0.000 0.905 147 R CA 0.321 56.419 56.100 -0.004 0.000 1.064 147 R CB -0.352 29.966 30.300 0.030 0.000 1.046 147 R HN 0.381 nan 8.270 nan 0.000 0.508 148 S N -0.764 114.881 115.700 -0.091 0.000 2.600 148 S HA 0.799 5.261 4.470 -0.013 0.000 0.300 148 S C -0.697 174.038 174.600 0.225 0.000 1.087 148 S CA -0.520 57.713 58.200 0.055 0.000 0.965 148 S CB 2.045 65.266 63.200 0.035 0.000 1.089 148 S HN 0.309 nan 8.310 nan 0.000 0.496 149 G N 0.811 109.876 108.800 0.442 0.000 2.719 149 G HA2 0.541 4.493 3.960 -0.013 0.000 0.298 149 G HA3 0.541 4.493 3.960 -0.013 0.000 0.298 149 G C -1.592 173.514 174.900 0.343 0.000 1.411 149 G CA -0.492 44.857 45.100 0.415 0.000 0.991 149 G HN 0.766 nan 8.290 nan 0.000 0.509 150 V N 1.600 121.597 119.914 0.139 0.000 2.353 150 V HA 0.553 4.666 4.120 -0.013 0.000 0.264 150 V C 0.170 176.186 176.094 -0.131 0.000 1.049 150 V CA -0.504 61.637 62.300 -0.264 0.000 0.896 150 V CB 0.110 31.704 31.823 -0.382 0.000 1.025 150 V HN 0.679 nan 8.190 nan 0.000 0.475 151 R N 3.160 123.595 120.500 -0.109 0.000 2.510 151 R HA 0.449 4.782 4.340 -0.013 0.000 0.294 151 R C 0.931 177.256 176.300 0.043 0.000 1.056 151 R CA -0.428 55.669 56.100 -0.006 0.000 0.918 151 R CB 1.953 32.279 30.300 0.044 0.000 1.187 151 R HN 0.756 nan 8.270 nan 0.000 0.437 152 G N 2.347 111.207 108.800 0.099 0.000 2.777 152 G HA2 -0.051 3.902 3.960 -0.013 0.000 0.211 152 G HA3 -0.051 3.902 3.960 -0.013 0.000 0.211 152 G C 0.192 175.116 174.900 0.040 0.000 1.149 152 G CA 0.412 45.625 45.100 0.189 0.000 0.785 152 G HN 0.506 nan 8.290 nan 0.000 0.536 153 K N -1.868 118.557 120.400 0.040 0.000 2.615 153 K HA 0.420 4.733 4.320 -0.013 0.000 0.291 153 K C -0.623 176.005 176.600 0.046 0.000 1.017 153 K CA -0.287 56.015 56.287 0.024 0.000 0.882 153 K CB 0.473 32.983 32.500 0.016 0.000 1.522 153 K HN 0.085 nan 8.250 nan 0.000 0.412 154 S N -0.288 115.445 115.700 0.056 0.000 3.386 154 S HA -0.138 4.325 4.470 -0.013 0.000 0.403 154 S C 0.636 175.319 174.600 0.139 0.000 0.893 154 S CA 0.641 58.895 58.200 0.090 0.000 1.336 154 S CB -2.026 61.221 63.200 0.078 0.000 0.925 154 S HN 1.014 nan 8.310 nan 0.000 0.589 155 V N -1.945 118.062 119.914 0.155 0.000 3.608 155 V HA 0.244 4.357 4.120 -0.013 0.000 0.269 155 V C 0.895 177.142 176.094 0.256 0.000 1.245 155 V CA 0.574 62.974 62.300 0.168 0.000 1.138 155 V CB -0.515 31.377 31.823 0.114 0.000 0.841 155 V HN 0.738 nan 8.190 nan 0.000 0.451 156 H N 1.721 120.906 119.070 0.192 0.000 3.193 156 H HA 0.369 4.917 4.556 -0.013 0.000 0.306 156 H C 1.257 176.772 175.328 0.312 0.000 0.960 156 H CA 1.839 58.014 56.048 0.212 0.000 1.375 156 H CB 0.443 30.326 29.762 0.202 0.000 1.321 156 H HN 0.560 nan 8.280 nan 0.000 0.578 157 G N 3.370 112.108 108.800 -0.104 0.000 2.935 157 G HA2 -0.230 3.723 3.960 -0.013 0.000 0.213 157 G HA3 -0.230 3.723 3.960 -0.013 0.000 0.213 157 G C 1.291 176.172 174.900 -0.032 0.000 0.984 157 G CA 0.261 45.362 45.100 0.002 0.000 0.790 157 G HN 0.861 nan 8.290 nan 0.000 0.538 158 H N 1.698 120.739 119.070 -0.049 0.000 2.422 158 H HA -0.010 4.538 4.556 -0.013 0.000 0.298 158 H C 2.027 177.302 175.328 -0.087 0.000 1.098 158 H CA 2.086 58.106 56.048 -0.046 0.000 1.315 158 H CB -0.328 29.402 29.762 -0.053 0.000 1.382 158 H HN 0.606 nan 8.280 nan 0.000 0.523 159 S N 0.006 115.221 115.700 -0.809 0.000 2.540 159 S HA 0.253 4.716 4.470 -0.013 0.000 0.218 159 S C 0.494 174.925 174.600 -0.282 0.000 0.977 159 S CA -0.662 57.168 58.200 -0.617 0.000 0.918 159 S CB 0.061 62.768 63.200 -0.822 0.000 0.806 159 S HN 0.031 nan 8.310 nan 0.000 0.496 160 L N 2.468 123.564 121.223 -0.210 0.000 2.399 160 L HA 0.461 4.793 4.340 -0.013 0.000 0.266 160 L C 0.740 177.657 176.870 0.079 0.000 1.114 160 L CA -0.331 54.442 54.840 -0.113 0.000 0.804 160 L CB 0.527 42.458 42.059 -0.213 0.000 1.146 160 L HN 0.110 nan 8.230 nan 0.000 0.451 161 R N 1.359 121.863 120.500 0.007 0.000 2.734 161 R HA 0.269 4.601 4.340 -0.013 0.000 0.266 161 R C -0.585 175.669 176.300 -0.076 0.000 1.044 161 R CA -0.286 55.764 56.100 -0.083 0.000 1.128 161 R CB 0.172 30.418 30.300 -0.091 0.000 1.010 161 R HN 0.433 nan 8.270 nan 0.000 0.461 162 L N 1.744 122.857 121.223 -0.183 0.000 2.456 162 L HA 0.120 4.453 4.340 -0.013 0.000 0.257 162 L C 0.600 177.439 176.870 -0.052 0.000 1.162 162 L CA -0.598 54.188 54.840 -0.090 0.000 0.808 162 L CB 0.508 42.480 42.059 -0.144 0.000 1.136 162 L HN 0.732 nan 8.230 nan 0.000 0.466 163 D N -0.609 119.780 120.400 -0.018 0.000 2.414 163 D HA -0.043 4.590 4.640 -0.013 0.000 0.259 163 D C 0.716 176.985 176.300 -0.051 0.000 1.269 163 D CA -0.355 53.638 54.000 -0.012 0.000 1.028 163 D CB 0.430 41.239 40.800 0.013 0.000 1.093 163 D HN 0.584 nan 8.370 nan 0.000 0.545 164 E N -1.188 118.990 120.200 -0.037 0.000 2.204 164 E HA -0.183 4.159 4.350 -0.013 0.000 0.195 164 E C 0.503 177.051 176.600 -0.087 0.000 0.990 164 E CA 0.968 57.339 56.400 -0.047 0.000 0.821 164 E CB 0.067 29.756 29.700 -0.018 0.000 0.750 164 E HN 0.375 nan 8.360 nan 0.000 0.477 165 D N -1.096 119.223 120.400 -0.135 0.000 2.349 165 D HA 0.030 4.662 4.640 -0.013 0.000 0.224 165 D C 1.053 177.131 176.300 -0.371 0.000 1.029 165 D CA 0.870 54.682 54.000 -0.314 0.000 0.879 165 D CB 0.627 41.159 40.800 -0.447 0.000 0.906 165 D HN 0.364 nan 8.370 nan 0.000 0.528 166 G N 0.830 109.506 108.800 -0.208 0.000 2.143 166 G HA2 -0.265 3.687 3.960 -0.013 0.000 0.249 166 G HA3 -0.265 3.687 3.960 -0.013 0.000 0.249 166 G C 0.353 175.174 174.900 -0.133 0.000 0.981 166 G CA -0.055 44.948 45.100 -0.162 0.000 0.665 166 G HN 0.119 nan 8.290 nan 0.000 0.528 167 M N 0.272 119.795 119.600 -0.129 0.000 2.277 167 M HA 0.504 4.976 4.480 -0.013 0.000 0.350 167 M C 0.857 177.159 176.300 0.003 0.000 1.180 167 M CA -0.828 54.434 55.300 -0.063 0.000 1.103 167 M CB 1.228 33.798 32.600 -0.050 0.000 1.577 167 M HN 0.371 nan 8.290 nan 0.000 0.459 168 M N 2.275 121.898 119.600 0.040 0.000 2.243 168 M HA 0.164 4.636 4.480 -0.013 0.000 0.341 168 M C -0.520 175.854 176.300 0.122 0.000 1.130 168 M CA -0.169 55.190 55.300 0.099 0.000 1.162 168 M CB 0.505 33.172 32.600 0.112 0.000 1.497 168 M HN 0.511 nan 8.290 nan 0.000 0.456 169 F N 4.059 124.021 119.950 0.019 0.000 2.629 169 F HA 0.033 4.552 4.527 -0.013 0.000 0.369 169 F C -0.321 175.512 175.800 0.055 0.000 1.125 169 F CA 0.841 58.861 58.000 0.033 0.000 1.330 169 F CB 0.307 39.322 39.000 0.025 0.000 1.071 169 F HN 0.579 nan 8.300 nan 0.000 0.595 170 D N 6.739 126.690 120.400 -0.748 0.000 2.602 170 D HA 0.087 4.719 4.640 -0.013 0.000 0.245 170 D C 0.636 176.422 176.300 -0.856 0.000 1.325 170 D CA -0.479 53.200 54.000 -0.534 0.000 0.952 170 D CB 1.339 42.026 40.800 -0.189 0.000 1.317 170 D HN 0.791 nan 8.370 nan 0.000 0.577 171 M N 3.026 122.235 119.600 -0.652 0.000 2.108 171 M HA -0.173 4.299 4.480 -0.013 0.000 0.257 171 M C 0.627 176.831 176.300 -0.161 0.000 1.071 171 M CA 1.784 56.930 55.300 -0.257 0.000 1.093 171 M CB 0.205 32.872 32.600 0.111 0.000 1.345 171 M HN 0.510 nan 8.290 nan 0.000 0.403 172 L N -1.113 120.040 121.223 -0.118 0.000 2.693 172 L HA 0.225 4.558 4.340 -0.013 0.000 0.235 172 L C 0.203 177.028 176.870 -0.075 0.000 1.127 172 L CA -0.326 54.473 54.840 -0.068 0.000 0.914 172 L CB -0.094 41.948 42.059 -0.028 0.000 1.193 172 L HN 0.212 nan 8.230 nan 0.000 0.502 173 R N 1.187 121.616 120.500 -0.119 0.000 3.127 173 R HA -0.215 4.118 4.340 -0.013 0.000 0.247 173 R C 0.955 177.233 176.300 -0.036 0.000 0.896 173 R CA 0.199 56.248 56.100 -0.086 0.000 0.624 173 R CB -1.170 29.084 30.300 -0.077 0.000 1.154 173 R HN 0.442 nan 8.270 nan 0.000 0.474 174 R N 0.443 120.931 120.500 -0.021 0.000 2.161 174 R HA -0.004 4.328 4.340 -0.013 0.000 0.213 174 R C 0.383 176.698 176.300 0.026 0.000 1.055 174 R CA 0.949 57.049 56.100 -0.001 0.000 0.996 174 R CB 0.251 30.552 30.300 0.002 0.000 0.901 174 R HN 0.388 nan 8.270 nan 0.000 0.456 175 Q N 0.760 120.587 119.800 0.044 0.000 2.341 175 Q HA 0.343 4.675 4.340 -0.013 0.000 0.268 175 Q C -1.140 174.903 176.000 0.073 0.000 1.013 175 Q CA -0.427 55.424 55.803 0.080 0.000 0.798 175 Q CB 2.222 31.038 28.738 0.130 0.000 1.253 175 Q HN 0.005 nan 8.270 nan 0.000 0.457 176 I N 2.816 123.429 120.570 0.073 0.000 2.378 176 I HA 0.213 4.376 4.170 -0.013 0.000 0.291 176 I C -0.605 175.578 176.117 0.111 0.000 0.992 176 I CA -0.841 60.504 61.300 0.075 0.000 1.154 176 I CB 0.765 38.787 38.000 0.037 0.000 1.315 176 I HN 0.628 nan 8.210 nan 0.000 0.448 177 Y N 7.048 127.355 120.300 0.012 0.000 2.316 177 Y HA 0.273 4.816 4.550 -0.012 0.000 0.331 177 Y C 0.326 176.232 175.900 0.009 0.000 1.083 177 Y CA -0.086 58.022 58.100 0.013 0.000 1.206 177 Y CB 0.700 39.166 38.460 0.010 0.000 1.195 177 Y HN 0.548 nan 8.280 nan 0.000 0.497 178 N N 5.555 123.904 118.700 -0.585 0.000 2.437 178 N HA 0.136 4.869 4.740 -0.013 0.000 0.259 178 N C 0.016 175.178 175.510 -0.580 0.000 0.983 178 N CA -0.241 52.566 53.050 -0.404 0.000 0.937 178 N CB 1.145 39.483 38.487 -0.247 0.000 1.122 178 N HN 0.810 nan 8.380 nan 0.000 0.499 179 K N 1.853 122.122 120.400 -0.218 0.000 2.211 179 K HA -0.048 4.264 4.320 -0.013 0.000 0.203 179 K C 0.207 176.770 176.600 -0.062 0.000 1.050 179 K CA 0.883 57.148 56.287 -0.036 0.000 0.945 179 K CB 0.415 32.975 32.500 0.099 0.000 0.732 179 K HN 0.471 nan 8.250 nan 0.000 0.451 180 D N 0.255 120.602 120.400 -0.088 0.000 2.234 180 D HA -0.085 4.547 4.640 -0.013 0.000 0.205 180 D C 1.907 178.159 176.300 -0.080 0.000 0.962 180 D CA 1.498 55.462 54.000 -0.059 0.000 0.855 180 D CB 0.133 40.905 40.800 -0.046 0.000 0.951 180 D HN 0.359 nan 8.370 nan 0.000 0.500 181 T N -4.303 110.165 114.554 -0.143 0.000 2.971 181 T HA 0.344 4.687 4.350 -0.013 0.000 0.252 181 T C 1.703 176.320 174.700 -0.139 0.000 1.022 181 T CA 0.723 62.750 62.100 -0.121 0.000 0.980 181 T CB 0.799 69.598 68.868 -0.115 0.000 1.044 181 T HN 0.133 nan 8.240 nan 0.000 0.501 182 G N 1.972 110.613 108.800 -0.265 0.000 2.162 182 G HA2 -0.251 3.701 3.960 -0.013 0.000 0.260 182 G HA3 -0.251 3.701 3.960 -0.013 0.000 0.260 182 G C 0.078 174.894 174.900 -0.140 0.000 0.976 182 G CA 0.169 45.169 45.100 -0.167 0.000 0.655 182 G HN 0.737 nan 8.290 nan 0.000 0.533 183 R N -0.869 119.489 120.500 -0.237 0.000 2.732 183 R HA 0.676 5.008 4.340 -0.013 0.000 0.278 183 R C -0.433 175.810 176.300 -0.095 0.000 0.976 183 R CA -0.866 55.181 56.100 -0.088 0.000 0.963 183 R CB 2.275 32.545 30.300 -0.049 0.000 1.150 183 R HN 0.062 nan 8.270 nan 0.000 0.478 184 V N 1.831 121.774 119.914 0.048 0.000 2.483 184 V HA 0.264 4.376 4.120 -0.013 0.000 0.295 184 V C -0.087 176.048 176.094 0.069 0.000 1.035 184 V CA -0.567 61.788 62.300 0.092 0.000 0.896 184 V CB 1.638 33.563 31.823 0.170 0.000 0.986 184 V HN 0.704 nan 8.190 nan 0.000 0.447 185 E N 2.942 123.173 120.200 0.053 0.000 2.212 185 E HA 0.466 4.808 4.350 -0.013 0.000 0.268 185 E C -0.880 175.755 176.600 0.059 0.000 0.902 185 E CA -1.025 55.403 56.400 0.047 0.000 0.779 185 E CB 2.438 32.148 29.700 0.015 0.000 1.172 185 E HN 0.585 nan 8.360 nan 0.000 0.409 186 M N 3.488 123.121 119.600 0.054 0.000 2.108 186 M HA 0.029 4.501 4.480 -0.013 0.000 0.347 186 M C 0.268 176.575 176.300 0.012 0.000 1.326 186 M CA -0.043 55.281 55.300 0.040 0.000 1.126 186 M CB 0.689 33.305 32.600 0.027 0.000 1.606 186 M HN 0.468 nan 8.290 nan 0.000 0.462 187 V N 1.330 121.249 119.914 0.008 0.000 3.590 187 V HA 0.359 4.471 4.120 -0.013 0.000 0.265 187 V C 0.368 176.453 176.094 -0.015 0.000 1.239 187 V CA 0.545 62.843 62.300 -0.004 0.000 1.117 187 V CB -0.743 31.078 31.823 -0.002 0.000 0.818 187 V HN 0.734 nan 8.190 nan 0.000 0.451 188 K N 1.626 122.015 120.400 -0.018 0.000 2.482 188 K HA 0.460 4.773 4.320 -0.013 0.000 0.257 188 K C -0.609 175.964 176.600 -0.045 0.000 0.969 188 K CA -0.646 55.624 56.287 -0.029 0.000 0.842 188 K CB 1.703 34.189 32.500 -0.023 0.000 1.359 188 K HN 0.378 nan 8.250 nan 0.000 0.441 189 N N 0.119 118.783 118.700 -0.061 0.000 2.322 189 N HA -0.079 4.653 4.740 -0.013 0.000 0.270 189 N C 0.683 176.139 175.510 -0.091 0.000 1.286 189 N CA -0.047 52.945 53.050 -0.096 0.000 0.948 189 N CB 0.177 38.592 38.487 -0.120 0.000 1.164 189 N HN 0.671 nan 8.380 nan 0.000 0.551 190 Q N -1.706 118.015 119.800 -0.132 0.000 2.291 190 Q HA -0.030 4.303 4.340 -0.013 0.000 0.205 190 Q C 1.040 177.027 176.000 -0.022 0.000 0.970 190 Q CA 0.855 56.598 55.803 -0.100 0.000 0.876 190 Q CB -0.248 28.389 28.738 -0.168 0.000 0.935 190 Q HN 0.573 nan 8.270 nan 0.000 0.455 191 I N 0.506 121.070 120.570 -0.009 0.000 3.419 191 I HA 0.197 4.359 4.170 -0.013 0.000 0.286 191 I C 1.031 177.154 176.117 0.010 0.000 1.268 191 I CA 1.219 62.539 61.300 0.033 0.000 1.414 191 I CB 0.316 38.353 38.000 0.061 0.000 1.074 191 I HN 0.480 nan 8.210 nan 0.000 0.457 192 G N 0.228 109.022 108.800 -0.011 0.000 2.154 192 G HA2 -0.183 3.770 3.960 -0.013 0.000 0.186 192 G HA3 -0.183 3.770 3.960 -0.013 0.000 0.186 192 G C -0.208 174.683 174.900 -0.015 0.000 1.000 192 G CA -0.077 45.016 45.100 -0.012 0.000 0.664 192 G HN 0.316 nan 8.290 nan 0.000 0.513 193 D N 1.426 121.814 120.400 -0.021 0.000 2.304 193 D HA 0.375 5.007 4.640 -0.013 0.000 0.250 193 D C 0.775 177.059 176.300 -0.027 0.000 1.107 193 D CA -0.033 53.954 54.000 -0.021 0.000 0.885 193 D CB 0.830 41.616 40.800 -0.022 0.000 1.192 193 D HN 0.442 nan 8.370 nan 0.000 0.436 194 E N 1.155 121.341 120.200 -0.022 0.000 2.452 194 E HA 0.062 4.404 4.350 -0.013 0.000 0.261 194 E C -0.059 176.524 176.600 -0.027 0.000 0.987 194 E CA 0.074 56.461 56.400 -0.022 0.000 0.926 194 E CB 0.768 30.458 29.700 -0.017 0.000 0.934 194 E HN 0.261 nan 8.360 nan 0.000 0.452 195 L N 3.906 125.112 121.223 -0.028 0.000 2.350 195 L HA 0.022 4.354 4.340 -0.013 0.000 0.275 195 L C 1.800 178.654 176.870 -0.027 0.000 1.099 195 L CA -0.597 54.224 54.840 -0.033 0.000 0.808 195 L CB 0.688 42.726 42.059 -0.035 0.000 1.149 195 L HN 0.682 nan 8.230 nan 0.000 0.442 196 D N 2.202 122.585 120.400 -0.028 0.000 2.230 196 D HA -0.234 4.399 4.640 -0.013 0.000 0.189 196 D C -0.131 176.157 176.300 -0.021 0.000 1.006 196 D CA 1.705 55.690 54.000 -0.024 0.000 0.853 196 D CB -0.035 40.749 40.800 -0.027 0.000 0.959 196 D HN 0.609 nan 8.370 nan 0.000 0.449 197 E N 1.288 121.475 120.200 -0.023 0.000 2.246 197 E HA 0.451 4.794 4.350 -0.013 0.000 0.266 197 E C -2.664 173.924 176.600 -0.019 0.000 0.880 197 E CA -2.257 54.131 56.400 -0.019 0.000 0.762 197 E CB 2.363 32.051 29.700 -0.019 0.000 1.180 197 E HN 0.060 nan 8.360 nan 0.000 0.416 198 P HA 0.032 nan 4.420 nan 0.000 0.270 198 P C -0.612 176.684 177.300 -0.008 0.000 1.223 198 P CA -0.337 62.757 63.100 -0.011 0.000 0.785 198 P CB 0.576 32.272 31.700 -0.006 0.000 0.923 199 V N 1.562 121.475 119.914 -0.002 0.000 2.417 199 V HA 0.189 4.301 4.120 -0.013 0.000 0.291 199 V C 0.161 176.269 176.094 0.024 0.000 1.024 199 V CA -0.476 61.826 62.300 0.003 0.000 0.861 199 V CB 1.262 33.081 31.823 -0.007 0.000 0.985 199 V HN 0.534 nan 8.190 nan 0.000 0.436 200 D N 3.478 123.893 120.400 0.025 0.000 2.390 200 D HA 0.254 4.887 4.640 -0.013 0.000 0.249 200 D C 0.538 176.880 176.300 0.070 0.000 1.144 200 D CA 0.170 54.194 54.000 0.040 0.000 0.880 200 D CB 0.888 41.704 40.800 0.027 0.000 1.182 200 D HN 0.476 nan 8.370 nan 0.000 0.451 201 L N 3.127 124.413 121.223 0.104 0.000 2.906 201 L HA 0.395 4.728 4.340 -0.013 0.000 0.255 201 L C 1.167 178.134 176.870 0.162 0.000 1.166 201 L CA 0.025 54.971 54.840 0.175 0.000 0.977 201 L CB -0.355 41.870 42.059 0.277 0.000 1.313 201 L HN 0.791 nan 8.230 nan 0.000 0.549 202 G N 1.112 109.975 108.800 0.105 0.000 2.681 202 G HA2 -0.208 3.745 3.960 -0.013 0.000 0.220 202 G HA3 -0.208 3.745 3.960 -0.013 0.000 0.220 202 G C -0.518 174.434 174.900 0.086 0.000 1.353 202 G CA -0.649 44.502 45.100 0.086 0.000 0.872 202 G HN 0.241 nan 8.290 nan 0.000 0.557 203 E N 1.174 121.419 120.200 0.077 0.000 2.277 203 E HA 0.474 4.817 4.350 -0.013 0.000 0.274 203 E C -2.195 174.456 176.600 0.084 0.000 1.022 203 E CA -1.462 54.992 56.400 0.090 0.000 0.853 203 E CB 1.000 30.744 29.700 0.072 0.000 1.086 203 E HN 0.334 nan 8.360 nan 0.000 0.397 204 P HA -0.005 nan 4.420 nan 0.000 0.268 204 P C -0.537 176.781 177.300 0.031 0.000 1.205 204 P CA 0.048 63.176 63.100 0.047 0.000 0.771 204 P CB 0.422 32.145 31.700 0.040 0.000 0.858 205 L N 2.616 123.845 121.223 0.011 0.000 2.514 205 L HA 0.037 4.369 4.340 -0.013 0.000 0.280 205 L C 1.155 178.028 176.870 0.006 0.000 1.223 205 L CA -0.068 54.779 54.840 0.011 0.000 0.864 205 L CB -0.195 41.869 42.059 0.009 0.000 1.118 205 L HN 0.502 nan 8.230 nan 0.000 0.494 206 D N 0.610 121.011 120.400 0.003 0.000 2.398 206 D HA -0.014 4.618 4.640 -0.013 0.000 0.247 206 D C 0.751 177.037 176.300 -0.022 0.000 1.227 206 D CA -0.512 53.483 54.000 -0.007 0.000 0.980 206 D CB 0.606 41.402 40.800 -0.006 0.000 1.106 206 D HN 0.591 nan 8.370 nan 0.000 0.493 207 E N -0.581 119.598 120.200 -0.036 0.000 2.077 207 E HA -0.303 4.039 4.350 -0.013 0.000 0.193 207 E C 1.601 178.141 176.600 -0.099 0.000 0.989 207 E CA 1.328 57.688 56.400 -0.067 0.000 0.800 207 E CB 0.042 29.699 29.700 -0.071 0.000 0.746 207 E HN 0.637 nan 8.360 nan 0.000 0.452 208 E N -0.260 119.896 120.200 -0.074 0.000 2.106 208 E HA -0.136 4.206 4.350 -0.013 0.000 0.192 208 E C 1.799 178.363 176.600 -0.060 0.000 0.984 208 E CA 2.033 58.388 56.400 -0.074 0.000 0.806 208 E CB -0.190 29.479 29.700 -0.052 0.000 0.750 208 E HN 0.158 nan 8.360 nan 0.000 0.458 209 T N 0.909 115.439 114.554 -0.039 0.000 2.857 209 T HA -0.039 4.303 4.350 -0.013 0.000 0.266 209 T C 1.801 176.487 174.700 -0.023 0.000 1.048 209 T CA 1.074 63.159 62.100 -0.025 0.000 1.139 209 T CB -0.188 68.674 68.868 -0.010 0.000 0.874 209 T HN 0.115 nan 8.240 nan 0.000 0.455 210 L N 0.362 121.568 121.223 -0.028 0.000 1.994 210 L HA -0.109 4.223 4.340 -0.013 0.000 0.208 210 L C 2.743 179.595 176.870 -0.030 0.000 1.071 210 L CA 0.986 55.825 54.840 -0.001 0.000 0.745 210 L CB -0.566 41.504 42.059 0.019 0.000 0.892 210 L HN 0.223 nan 8.230 nan 0.000 0.431 211 M N -0.544 118.970 119.600 -0.142 0.000 2.144 211 M HA -0.217 4.255 4.480 -0.013 0.000 0.260 211 M C 2.166 178.423 176.300 -0.073 0.000 1.067 211 M CA 1.627 56.819 55.300 -0.180 0.000 1.095 211 M CB -1.135 31.323 32.600 -0.237 0.000 1.365 211 M HN 0.270 nan 8.290 nan 0.000 0.406 212 E N -0.054 120.113 120.200 -0.054 0.000 2.152 212 E HA -0.118 4.224 4.350 -0.013 0.000 0.192 212 E C 1.632 178.213 176.600 -0.031 0.000 0.983 212 E CA 0.835 57.213 56.400 -0.037 0.000 0.818 212 E CB -0.075 29.606 29.700 -0.033 0.000 0.758 212 E HN 0.575 nan 8.360 nan 0.000 0.467 213 K N 0.418 120.810 120.400 -0.014 0.000 2.358 213 K HA 0.081 4.394 4.320 -0.013 0.000 0.197 213 K C 0.868 177.492 176.600 0.039 0.000 1.025 213 K CA -0.025 56.256 56.287 -0.009 0.000 1.104 213 K CB 0.705 33.211 32.500 0.009 0.000 0.855 213 K HN -0.114 nan 8.250 nan 0.000 0.531 214 T N 0.853 115.439 114.554 0.054 0.000 2.899 214 T HA 0.047 4.389 4.350 -0.013 0.000 0.295 214 T C 1.092 175.806 174.700 0.022 0.000 1.033 214 T CA 0.035 62.190 62.100 0.092 0.000 1.084 214 T CB 0.984 69.978 68.868 0.210 0.000 0.979 214 T HN 0.282 nan 8.240 nan 0.000 0.532 215 T N 2.279 116.829 114.554 -0.006 0.000 3.085 215 T HA 0.343 4.686 4.350 -0.013 0.000 0.264 215 T C 0.620 175.211 174.700 -0.181 0.000 1.019 215 T CA -0.363 61.673 62.100 -0.107 0.000 0.910 215 T CB -0.231 68.590 68.868 -0.078 0.000 1.059 215 T HN 0.543 nan 8.240 nan 0.000 0.542 216 I N 1.978 122.479 120.570 -0.115 0.000 2.365 216 I HA 0.417 4.579 4.170 -0.013 0.000 0.291 216 I C -0.940 175.133 176.117 -0.074 0.000 1.004 216 I CA -1.413 59.820 61.300 -0.112 0.000 1.311 216 I CB 0.943 38.862 38.000 -0.135 0.000 1.401 216 I HN 0.147 nan 8.210 nan 0.000 0.491 217 Y N 7.239 127.535 120.300 -0.007 0.000 2.316 217 Y HA 0.529 5.073 4.550 -0.009 0.000 0.331 217 Y C 0.128 176.041 175.900 0.022 0.000 1.083 217 Y CA -0.209 57.924 58.100 0.054 0.000 1.206 217 Y CB 0.831 39.350 38.460 0.100 0.000 1.195 217 Y HN 0.446 nan 8.280 nan 0.000 0.497 218 R N 0.867 121.504 120.500 0.228 0.000 2.680 218 R HA 0.265 4.597 4.340 -0.013 0.000 0.269 218 R C 0.004 176.409 176.300 0.174 0.000 1.026 218 R CA -0.811 55.365 56.100 0.127 0.000 0.889 218 R CB 1.726 32.020 30.300 -0.010 0.000 1.241 218 R HN 0.532 nan 8.270 nan 0.000 0.463 219 V N 1.253 121.243 119.914 0.127 0.000 2.490 219 V HA -0.194 3.918 4.120 -0.013 0.000 0.250 219 V C 0.956 177.135 176.094 0.141 0.000 1.061 219 V CA 2.647 65.017 62.300 0.118 0.000 1.064 219 V CB -0.275 31.598 31.823 0.083 0.000 0.670 219 V HN 0.879 nan 8.190 nan 0.000 0.461 220 D N -1.228 119.285 120.400 0.189 0.000 2.328 220 D HA 0.210 4.842 4.640 -0.013 0.000 0.226 220 D C 0.940 177.399 176.300 0.265 0.000 1.066 220 D CA 0.893 55.023 54.000 0.217 0.000 0.861 220 D CB 0.248 41.199 40.800 0.251 0.000 0.912 220 D HN 0.474 nan 8.370 nan 0.000 0.521 221 G N -0.218 108.764 108.800 0.304 0.000 3.244 221 G HA2 0.309 4.261 3.960 -0.013 0.000 0.197 221 G HA3 0.309 4.261 3.960 -0.013 0.000 0.197 221 G C -0.809 174.205 174.900 0.189 0.000 1.531 221 G CA -0.635 44.621 45.100 0.260 0.000 0.747 221 G HN 0.094 nan 8.290 nan 0.000 0.763 222 E N 0.637 120.969 120.200 0.219 0.000 2.133 222 E HA 0.562 4.904 4.350 -0.013 0.000 0.274 222 E C -0.421 176.380 176.600 0.335 0.000 0.930 222 E CA -0.615 55.924 56.400 0.230 0.000 0.770 222 E CB 1.982 31.819 29.700 0.228 0.000 1.104 222 E HN 0.524 nan 8.360 nan 0.000 0.403 223 A N 2.763 125.728 122.820 0.242 0.000 2.401 223 A HA 0.015 4.328 4.320 -0.013 0.000 0.259 223 A C 0.384 178.059 177.584 0.151 0.000 1.103 223 A CA -0.209 51.953 52.037 0.207 0.000 0.789 223 A CB 0.103 19.167 19.000 0.107 0.000 1.035 223 A HN 0.854 nan 8.150 nan 0.000 0.491 224 Y N 3.065 123.238 120.300 -0.213 0.000 2.193 224 Y HA -0.314 4.233 4.550 -0.005 0.000 0.285 224 Y C 2.463 178.160 175.900 -0.338 0.000 1.166 224 Y CA 2.696 60.361 58.100 -0.723 0.000 1.181 224 Y CB -0.133 37.921 38.460 -0.676 0.000 0.976 224 Y HN 0.829 nan 8.280 nan 0.000 0.520 225 R N -0.634 119.731 120.500 -0.224 0.000 2.148 225 R HA -0.109 4.223 4.340 -0.013 0.000 0.227 225 R C 1.093 177.280 176.300 -0.190 0.000 1.103 225 R CA 1.691 57.636 56.100 -0.258 0.000 0.983 225 R CB -0.573 29.655 30.300 -0.120 0.000 0.874 225 R HN 0.250 nan 8.270 nan 0.000 0.451 226 D N 0.869 121.207 120.400 -0.103 0.000 2.347 226 D HA -0.053 4.579 4.640 -0.013 0.000 0.213 226 D C -0.131 176.139 176.300 -0.051 0.000 0.985 226 D CA 0.670 54.639 54.000 -0.052 0.000 0.879 226 D CB -0.103 40.704 40.800 0.011 0.000 0.919 226 D HN 0.174 nan 8.370 nan 0.000 0.526 227 D N 1.184 121.528 120.400 -0.094 0.000 2.619 227 D HA -0.010 4.622 4.640 -0.013 0.000 0.224 227 D C 1.818 178.029 176.300 -0.148 0.000 1.133 227 D CA -0.190 53.785 54.000 -0.042 0.000 1.017 227 D CB 0.440 41.295 40.800 0.091 0.000 1.077 227 D HN -0.082 nan 8.370 nan 0.000 0.503 228 V N 0.522 120.367 119.914 -0.115 0.000 2.407 228 V HA -0.202 3.911 4.120 -0.013 0.000 0.248 228 V C 1.689 177.715 176.094 -0.114 0.000 1.055 228 V CA 1.287 63.506 62.300 -0.136 0.000 1.049 228 V CB -0.494 31.274 31.823 -0.092 0.000 0.662 228 V HN 0.248 nan 8.190 nan 0.000 0.455 229 E N 1.309 121.467 120.200 -0.069 0.000 2.106 229 E HA -0.063 4.280 4.350 -0.013 0.000 0.192 229 E C 2.403 178.957 176.600 -0.077 0.000 0.984 229 E CA 1.267 57.631 56.400 -0.059 0.000 0.806 229 E CB -0.379 29.304 29.700 -0.029 0.000 0.750 229 E HN 0.741 nan 8.360 nan 0.000 0.458 230 A N 1.042 123.824 122.820 -0.065 0.000 1.898 230 A HA -0.120 4.192 4.320 -0.013 0.000 0.216 230 A C 2.503 180.041 177.584 -0.077 0.000 1.181 230 A CA 1.011 53.022 52.037 -0.044 0.000 0.620 230 A CB -0.566 18.529 19.000 0.158 0.000 0.819 230 A HN 0.105 nan 8.150 nan 0.000 0.442 231 V N 0.348 120.108 119.914 -0.257 0.000 2.343 231 V HA -0.275 3.837 4.120 -0.013 0.000 0.247 231 V C 2.541 178.547 176.094 -0.146 0.000 1.051 231 V CA 2.275 64.373 62.300 -0.337 0.000 1.036 231 V CB -0.775 30.741 31.823 -0.511 0.000 0.654 231 V HN 0.837 nan 8.190 nan 0.000 0.451 232 E N 0.215 120.341 120.200 -0.123 0.000 2.118 232 E HA -0.236 4.106 4.350 -0.013 0.000 0.195 232 E C 2.165 178.735 176.600 -0.050 0.000 0.992 232 E CA 1.612 57.967 56.400 -0.075 0.000 0.804 232 E CB -0.061 29.600 29.700 -0.066 0.000 0.741 232 E HN 0.469 nan 8.360 nan 0.000 0.458 233 I N 0.686 121.221 120.570 -0.058 0.000 2.315 233 I HA -0.190 3.972 4.170 -0.013 0.000 0.248 233 I C 2.451 178.560 176.117 -0.014 0.000 1.117 233 I CA 0.980 62.251 61.300 -0.048 0.000 1.404 233 I CB -0.855 37.089 38.000 -0.092 0.000 1.071 233 I HN 0.358 nan 8.210 nan 0.000 0.419 234 M N 0.931 120.536 119.600 0.009 0.000 2.132 234 M HA -0.176 4.296 4.480 -0.013 0.000 0.263 234 M C 2.247 178.581 176.300 0.057 0.000 1.065 234 M CA 1.746 57.079 55.300 0.055 0.000 1.122 234 M CB -0.442 32.234 32.600 0.128 0.000 1.365 234 M HN 0.147 nan 8.290 nan 0.000 0.411 235 Q N -0.654 119.164 119.800 0.030 0.000 2.096 235 Q HA -0.236 4.096 4.340 -0.013 0.000 0.204 235 Q C 2.272 178.315 176.000 0.071 0.000 0.982 235 Q CA 1.850 57.681 55.803 0.047 0.000 0.850 235 Q CB -0.451 28.288 28.738 0.002 0.000 0.901 235 Q HN 0.572 nan 8.270 nan 0.000 0.422 236 R N 0.913 121.432 120.500 0.032 0.000 2.083 236 R HA -0.162 4.170 4.340 -0.013 0.000 0.237 236 R C 2.132 178.450 176.300 0.030 0.000 1.137 236 R CA 1.374 57.487 56.100 0.022 0.000 0.951 236 R CB -0.240 30.060 30.300 -0.000 0.000 0.851 236 R HN 0.237 nan 8.270 nan 0.000 0.434 237 I N -0.171 120.422 120.570 0.038 0.000 2.226 237 I HA -0.286 3.876 4.170 -0.013 0.000 0.245 237 I C 2.456 178.605 176.117 0.052 0.000 1.100 237 I CA 1.653 62.975 61.300 0.036 0.000 1.374 237 I CB -0.498 37.525 38.000 0.038 0.000 1.057 237 I HN 0.368 nan 8.210 nan 0.000 0.413 238 H N 0.841 119.911 119.070 -0.001 0.000 2.319 238 H HA -0.163 4.384 4.556 -0.014 0.000 0.299 238 H C 2.134 177.463 175.328 0.001 0.000 1.092 238 H CA 2.224 58.273 56.048 0.000 0.000 1.302 238 H CB -0.260 29.501 29.762 -0.000 0.000 1.373 238 H HN 0.045 nan 8.280 nan 0.000 0.497 239 V N 0.651 120.538 119.914 -0.045 0.000 2.295 239 V HA -0.260 3.852 4.120 -0.013 0.000 0.246 239 V C 2.741 178.784 176.094 -0.084 0.000 1.049 239 V CA 1.961 64.210 62.300 -0.086 0.000 1.024 239 V CB -0.654 31.169 31.823 0.000 0.000 0.648 239 V HN 0.411 nan 8.190 nan 0.000 0.447 240 L N -0.804 120.392 121.223 -0.044 0.000 2.093 240 L HA -0.134 4.199 4.340 -0.013 0.000 0.208 240 L C 2.776 179.622 176.870 -0.040 0.000 1.085 240 L CA 1.459 56.281 54.840 -0.029 0.000 0.755 240 L CB -0.624 41.427 42.059 -0.013 0.000 0.904 240 L HN 0.226 nan 8.230 nan 0.000 0.435 241 R N -0.314 120.151 120.500 -0.059 0.000 2.091 241 R HA -0.130 4.202 4.340 -0.013 0.000 0.238 241 R C 2.561 178.815 176.300 -0.077 0.000 1.136 241 R CA 1.683 57.748 56.100 -0.058 0.000 0.959 241 R CB -0.348 29.917 30.300 -0.059 0.000 0.856 241 R HN 0.279 nan 8.270 nan 0.000 0.437 242 S N 1.047 116.654 115.700 -0.155 0.000 2.353 242 S HA -0.208 4.254 4.470 -0.013 0.000 0.222 242 S C 1.914 176.496 174.600 -0.032 0.000 1.035 242 S CA 1.322 59.434 58.200 -0.146 0.000 1.025 242 S CB -0.235 62.810 63.200 -0.258 0.000 0.902 242 S HN 0.379 nan 8.310 nan 0.000 0.440 243 Q N 0.437 120.228 119.800 -0.015 0.000 2.061 243 Q HA -0.085 4.248 4.340 -0.013 0.000 0.204 243 Q C 2.531 178.582 176.000 0.085 0.000 0.984 243 Q CA 1.348 57.191 55.803 0.066 0.000 0.846 243 Q CB -0.629 28.133 28.738 0.041 0.000 0.902 243 Q HN 0.641 nan 8.270 nan 0.000 0.421 244 G N 0.367 109.186 108.800 0.032 0.000 2.442 244 G HA2 -0.235 3.717 3.960 -0.013 0.000 0.219 244 G HA3 -0.235 3.717 3.960 -0.013 0.000 0.219 244 G C 1.309 176.225 174.900 0.027 0.000 1.141 244 G CA 0.836 45.947 45.100 0.019 0.000 0.763 244 G HN 0.486 nan 8.290 nan 0.000 0.554 245 G N -0.328 108.498 108.800 0.044 0.000 2.511 245 G HA2 0.012 3.964 3.960 -0.013 0.000 0.217 245 G HA3 0.012 3.964 3.960 -0.013 0.000 0.217 245 G C 1.436 176.398 174.900 0.104 0.000 1.133 245 G CA 0.689 45.819 45.100 0.051 0.000 0.792 245 G HN 0.357 nan 8.290 nan 0.000 0.539 246 F N 2.445 122.378 119.950 -0.027 0.000 2.123 246 F HA 0.194 4.714 4.527 -0.012 0.000 0.289 246 F C 0.613 176.402 175.800 -0.017 0.000 1.099 246 F CA 0.792 58.779 58.000 -0.022 0.000 1.234 246 F CB -0.009 38.977 39.000 -0.024 0.000 1.034 246 F HN 0.298 nan 8.300 nan 0.000 0.479 247 N N -0.276 118.297 118.700 -0.212 0.000 2.396 247 N HA 0.291 5.024 4.740 -0.013 0.000 0.275 247 N C -1.581 173.868 175.510 -0.101 0.000 1.218 247 N CA -0.737 52.144 53.050 -0.282 0.000 0.812 247 N CB 1.096 39.305 38.487 -0.464 0.000 1.592 247 N HN 0.204 nan 8.380 nan 0.000 0.480 248 L N 0.000 121.167 121.223 -0.093 0.000 2.949 248 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 248 L CA 0.000 54.810 54.840 -0.051 0.000 0.813 248 L CB 0.000 42.032 42.059 -0.044 0.000 0.961 248 L HN 0.000 nan 8.230 nan 0.000 0.502