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 1h1m_1_C DATA FIRST_RESID 3 DATA SEQUENCE SSLIVEDAPD HVRPYVIRHY SHARAVTVDT QLYRFYVTGP SSGYAFTLMG DATA SEQUENCE TNAPHSDALG VLPHIHQKHY ENFYCNKGSF QLWAQSGNET QQTRVLSSGD DATA SEQUENCE YGSVPRNVTH TFQIQDPDTE MTGVIVPGGF EDLFYYLGTN ATDTTHTPYI DATA SEQUENCE PXXXXXSSTT GPDSSTISTL QSFDVYAELS FTPRTDTVNG TAPANTVWHT DATA SEQUENCE GANALASTAG DPYFIANGWG PKYLNSQYGY QIVAPFVTAT QAQDTNYTLS DATA SEQUENCE TISMSTTPST VTVPTWSFPG ACAFQVQEGR VVVQIGDYAA TELGSGDVAF DATA SEQUENCE IPGGVEFKYY SEAYFSKVLF VSSGSDGLDQ NLVNGGEEWS SVSFPADW 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.683 174.600 0.139 0.000 1.055 3 S CA 0.000 58.265 58.200 0.108 0.000 1.107 3 S CB 0.000 63.273 63.200 0.122 0.000 0.593 4 S N 0.795 116.606 115.700 0.185 0.000 2.547 4 S HA 0.572 5.042 4.470 0.000 0.000 0.281 4 S C 0.294 175.039 174.600 0.241 0.000 1.118 4 S CA -0.524 57.795 58.200 0.199 0.000 0.947 4 S CB 1.464 64.737 63.200 0.122 0.000 1.053 4 S HN 0.434 nan 8.310 nan 0.000 0.482 5 L N 5.200 126.585 121.223 0.269 0.000 2.051 5 L HA 0.098 4.438 4.340 0.000 0.000 0.214 5 L C 0.427 177.313 176.870 0.026 0.000 1.076 5 L CA 1.947 56.786 54.840 -0.002 0.000 0.758 5 L CB -0.523 41.519 42.059 -0.028 0.000 0.890 5 L HN 0.744 nan 8.230 nan 0.000 0.433 6 I N -0.166 120.444 120.570 0.067 0.000 2.441 6 I HA 0.197 4.367 4.170 0.000 0.000 0.287 6 I C -0.206 175.956 176.117 0.074 0.000 1.049 6 I CA -0.222 61.118 61.300 0.067 0.000 1.381 6 I CB 0.846 38.879 38.000 0.056 0.000 1.409 6 I HN -0.066 nan 8.210 nan 0.000 0.523 7 V N 2.941 122.903 119.914 0.080 0.000 2.914 7 V HA 0.543 4.663 4.120 0.000 0.000 0.314 7 V C 0.213 176.352 176.094 0.076 0.000 1.084 7 V CA -0.636 61.692 62.300 0.047 0.000 0.963 7 V CB 2.086 33.880 31.823 -0.049 0.000 1.025 7 V HN 0.642 nan 8.190 nan 0.000 0.432 8 E N 1.078 121.325 120.200 0.079 0.000 2.340 8 E HA 0.203 4.553 4.350 0.000 0.000 0.194 8 E C -0.441 176.250 176.600 0.152 0.000 0.996 8 E CA 0.616 57.099 56.400 0.138 0.000 0.869 8 E CB 0.460 30.250 29.700 0.149 0.000 0.835 8 E HN 0.966 nan 8.360 nan 0.000 0.493 9 D N -0.474 119.973 120.400 0.079 0.000 2.527 9 D HA 0.457 5.097 4.640 0.000 0.000 0.233 9 D C -0.905 175.344 176.300 -0.086 0.000 1.063 9 D CA -0.579 53.451 54.000 0.051 0.000 0.880 9 D CB 1.741 42.586 40.800 0.075 0.000 1.457 9 D HN -0.003 nan 8.370 nan 0.000 0.475 10 A N 1.847 124.601 122.820 -0.110 0.000 2.540 10 A HA 0.332 4.652 4.320 0.000 0.000 0.239 10 A C -2.097 175.249 177.584 -0.397 0.000 1.061 10 A CA -0.571 51.245 52.037 -0.367 0.000 0.758 10 A CB -0.421 18.469 19.000 -0.184 0.000 0.991 10 A HN 0.338 nan 8.150 nan 0.000 0.502 11 P HA 0.052 nan 4.420 nan 0.000 0.269 11 P C -0.061 177.092 177.300 -0.245 0.000 1.217 11 P CA 0.150 63.014 63.100 -0.394 0.000 0.783 11 P CB 0.458 31.808 31.700 -0.583 0.000 0.898 12 D N -0.259 120.118 120.400 -0.040 0.000 2.336 12 D HA -0.008 4.632 4.640 0.000 0.000 0.228 12 D C 0.382 176.751 176.300 0.115 0.000 1.120 12 D CA 0.308 54.322 54.000 0.024 0.000 0.839 12 D CB -0.504 40.325 40.800 0.050 0.000 0.932 12 D HN 0.502 nan 8.370 nan 0.000 0.509 13 H N -2.947 116.057 119.070 -0.109 0.000 2.948 13 H HA 0.426 4.982 4.556 0.000 0.000 0.315 13 H C -1.313 173.965 175.328 -0.084 0.000 1.360 13 H CA -1.071 54.932 56.048 -0.075 0.000 1.125 13 H CB 0.393 30.144 29.762 -0.018 0.000 1.844 13 H HN -0.222 nan 8.280 nan 0.000 0.529 14 V N 2.145 122.012 119.914 -0.078 0.000 2.488 14 V HA 0.419 4.539 4.120 0.000 0.000 0.277 14 V C 0.272 176.362 176.094 -0.005 0.000 1.046 14 V CA 0.128 62.399 62.300 -0.048 0.000 0.986 14 V CB 0.218 32.090 31.823 0.082 0.000 0.989 14 V HN 0.882 nan 8.190 nan 0.000 0.475 15 R N 3.873 124.420 120.500 0.079 0.000 2.739 15 R HA 0.473 4.813 4.340 0.000 0.000 0.266 15 R C -3.384 173.061 176.300 0.241 0.000 1.044 15 R CA -1.820 54.358 56.100 0.131 0.000 0.885 15 R CB 0.830 31.135 30.300 0.008 0.000 1.260 15 R HN 0.302 nan 8.270 nan 0.000 0.477 16 P HA 0.029 nan 4.420 nan 0.000 0.265 16 P C -1.532 175.700 177.300 -0.113 0.000 1.193 16 P CA 0.321 63.365 63.100 -0.093 0.000 0.765 16 P CB 0.044 31.565 31.700 -0.298 0.000 0.823 17 Y N 0.084 120.281 120.300 -0.171 0.000 2.624 17 Y HA 0.703 5.253 4.550 0.000 0.000 0.334 17 Y C -1.905 173.906 175.900 -0.149 0.000 1.155 17 Y CA -1.416 56.574 58.100 -0.184 0.000 1.046 17 Y CB 0.661 39.049 38.460 -0.119 0.000 1.316 17 Y HN 0.068 nan 8.280 nan 0.000 0.457 18 V N 3.764 123.690 119.914 0.021 0.000 2.680 18 V HA 0.564 4.684 4.120 0.000 0.000 0.309 18 V C -0.876 175.295 176.094 0.129 0.000 1.052 18 V CA -0.809 61.459 62.300 -0.052 0.000 0.908 18 V CB 1.943 33.706 31.823 -0.099 0.000 1.001 18 V HN 0.820 nan 8.190 nan 0.000 0.431 19 I N 4.328 124.951 120.570 0.088 0.000 2.466 19 I HA 0.573 4.743 4.170 0.000 0.000 0.289 19 I C 0.025 176.148 176.117 0.010 0.000 1.026 19 I CA -0.582 60.802 61.300 0.140 0.000 1.078 19 I CB 1.147 39.330 38.000 0.305 0.000 1.249 19 I HN 0.531 nan 8.210 nan 0.000 0.429 20 R N 5.190 125.717 120.500 0.046 0.000 2.694 20 R HA 0.134 4.474 4.340 0.000 0.000 0.268 20 R C -0.071 176.248 176.300 0.033 0.000 1.061 20 R CA -0.259 55.850 56.100 0.016 0.000 1.133 20 R CB 0.155 30.483 30.300 0.047 0.000 1.020 20 R HN 0.707 nan 8.270 nan 0.000 0.475 21 H N 1.660 120.624 119.070 -0.178 0.000 3.001 21 H HA -0.132 4.425 4.556 0.000 0.000 0.334 21 H C 0.031 175.314 175.328 -0.075 0.000 1.034 21 H CA 0.398 56.255 56.048 -0.319 0.000 1.420 21 H CB 0.219 29.733 29.762 -0.414 0.000 1.405 21 H HN 0.500 nan 8.280 nan 0.000 0.593 22 Y N 0.351 120.751 120.300 0.168 0.000 4.753 22 Y HA -0.319 4.231 4.550 0.000 0.000 0.232 22 Y C 1.050 177.100 175.900 0.250 0.000 1.029 22 Y CA 0.594 58.757 58.100 0.104 0.000 1.996 22 Y CB -2.331 36.092 38.460 -0.062 0.000 1.602 22 Y HN 0.411 nan 8.280 nan 0.000 0.621 23 S N 0.060 116.010 115.700 0.417 0.000 2.572 23 S HA -0.086 4.384 4.470 0.000 0.000 0.267 23 S C 1.629 176.435 174.600 0.344 0.000 1.361 23 S CA 0.148 58.590 58.200 0.404 0.000 1.009 23 S CB 0.391 63.786 63.200 0.325 0.000 0.888 23 S HN 0.635 nan 8.310 nan 0.000 0.553 24 H N 2.014 121.223 119.070 0.233 0.000 2.289 24 H HA -0.190 4.366 4.556 0.000 0.000 0.296 24 H C 1.280 176.631 175.328 0.038 0.000 1.091 24 H CA 1.592 57.679 56.048 0.066 0.000 1.274 24 H CB -0.491 29.284 29.762 0.022 0.000 1.364 24 H HN 0.879 nan 8.280 nan 0.000 0.490 25 A N 0.888 123.689 122.820 -0.032 0.000 2.560 25 A HA -0.262 4.058 4.320 0.000 0.000 0.299 25 A C 0.866 178.377 177.584 -0.123 0.000 1.484 25 A CA 1.352 53.337 52.037 -0.087 0.000 0.749 25 A CB -2.203 16.658 19.000 -0.231 0.000 1.072 25 A HN 0.817 nan 8.150 nan 0.000 0.426 26 R N -3.481 116.930 120.500 -0.148 0.000 3.502 26 R HA -0.242 4.098 4.340 0.000 0.000 0.266 26 R C 0.654 176.927 176.300 -0.045 0.000 1.077 26 R CA 0.795 56.868 56.100 -0.045 0.000 0.718 26 R CB -2.247 28.143 30.300 0.150 0.000 1.120 26 R HN 2.155 nan 8.270 nan 0.000 0.457 27 A N 0.628 123.141 122.820 -0.511 0.000 2.567 27 A HA 0.270 4.590 4.320 0.000 0.000 0.240 27 A C 0.775 178.377 177.584 0.029 0.000 1.053 27 A CA 0.555 52.449 52.037 -0.239 0.000 0.755 27 A CB 0.289 19.108 19.000 -0.302 0.000 0.978 27 A HN 0.457 nan 8.150 nan 0.000 0.507 28 V N 0.507 120.511 119.914 0.149 0.000 3.001 28 V HA 0.922 5.042 4.120 0.000 0.000 0.314 28 V C -0.052 176.140 176.094 0.163 0.000 1.099 28 V CA -0.100 62.306 62.300 0.176 0.000 0.989 28 V CB 1.721 33.699 31.823 0.259 0.000 1.040 28 V HN 1.262 nan 8.190 nan 0.000 0.434 29 T N 0.087 114.721 114.554 0.133 0.000 2.859 29 T HA 0.757 5.107 4.350 0.000 0.000 0.281 29 T C -0.498 174.285 174.700 0.140 0.000 1.005 29 T CA -0.675 61.512 62.100 0.146 0.000 1.025 29 T CB 1.462 70.386 68.868 0.093 0.000 0.977 29 T HN 0.978 nan 8.240 nan 0.000 0.458 30 V N 4.175 124.207 119.914 0.197 0.000 2.284 30 V HA 0.320 4.440 4.120 0.000 0.000 0.274 30 V C 0.247 176.407 176.094 0.111 0.000 1.023 30 V CA -0.351 62.031 62.300 0.136 0.000 0.808 30 V CB -0.330 31.601 31.823 0.180 0.000 1.035 30 V HN 1.127 nan 8.190 nan 0.000 0.445 31 D N 3.070 123.504 120.400 0.057 0.000 3.845 31 D HA -0.282 4.359 4.640 0.000 0.000 0.144 31 D C 1.676 177.999 176.300 0.039 0.000 0.889 31 D CA 2.285 56.307 54.000 0.036 0.000 1.096 31 D CB -0.714 40.101 40.800 0.024 0.000 0.515 31 D HN 0.738 nan 8.370 nan 0.000 0.525 32 T N -1.270 113.292 114.554 0.015 0.000 3.088 32 T HA 0.061 4.411 4.350 0.000 0.000 0.259 32 T C 0.930 175.595 174.700 -0.059 0.000 1.122 32 T CA 0.633 62.719 62.100 -0.022 0.000 1.095 32 T CB 0.049 68.873 68.868 -0.073 0.000 0.930 32 T HN 0.306 nan 8.240 nan 0.000 0.508 33 Q N 0.840 120.639 119.800 -0.002 0.000 2.261 33 Q HA 0.631 4.971 4.340 0.000 0.000 0.252 33 Q C -1.046 174.958 176.000 0.007 0.000 0.915 33 Q CA -0.468 55.305 55.803 -0.049 0.000 0.915 33 Q CB 1.953 30.705 28.738 0.023 0.000 1.204 33 Q HN 0.366 nan 8.270 nan 0.000 0.421 34 L N 2.907 124.069 121.223 -0.102 0.000 2.333 34 L HA 0.475 4.815 4.340 0.000 0.000 0.280 34 L C -1.661 175.048 176.870 -0.267 0.000 1.004 34 L CA -0.763 54.049 54.840 -0.047 0.000 0.820 34 L CB 0.813 42.880 42.059 0.014 0.000 1.247 34 L HN 0.620 nan 8.230 nan 0.000 0.416 35 Y N 4.082 124.212 120.300 -0.285 0.000 2.377 35 Y HA 0.582 5.132 4.550 0.000 0.000 0.339 35 Y C -0.155 175.233 175.900 -0.853 0.000 1.011 35 Y CA -0.619 57.126 58.100 -0.591 0.000 1.093 35 Y CB 1.744 39.803 38.460 -0.669 0.000 1.201 35 Y HN 0.423 nan 8.280 nan 0.000 0.455 36 R N 2.839 122.789 120.500 -0.917 0.000 2.561 36 R HA 0.482 4.822 4.340 0.000 0.000 0.297 36 R C -1.840 173.705 176.300 -1.259 0.000 0.969 36 R CA -0.845 54.649 56.100 -1.009 0.000 0.879 36 R CB 1.386 31.178 30.300 -0.846 0.000 1.178 36 R HN 0.496 nan 8.270 nan 0.000 0.445 37 F N 3.405 123.145 119.950 -0.350 0.000 2.300 37 F HA 0.282 4.809 4.527 0.000 0.000 0.364 37 F C 0.381 176.102 175.800 -0.132 0.000 1.090 37 F CA -0.625 57.265 58.000 -0.184 0.000 1.200 37 F CB 0.274 39.262 39.000 -0.020 0.000 1.493 37 F HN 0.571 nan 8.300 nan 0.000 0.518 38 Y N 0.519 120.884 120.300 0.108 0.000 2.337 38 Y HA 0.103 4.654 4.550 0.000 0.000 0.293 38 Y C 0.883 176.886 175.900 0.171 0.000 1.123 38 Y CA 0.161 58.330 58.100 0.115 0.000 1.201 38 Y CB -0.030 38.466 38.460 0.062 0.000 1.011 38 Y HN 0.091 nan 8.280 nan 0.000 0.545 39 V N 0.590 120.673 119.914 0.283 0.000 2.638 39 V HA 0.455 4.575 4.120 0.000 0.000 0.306 39 V C -0.052 176.090 176.094 0.079 0.000 1.052 39 V CA -0.774 61.616 62.300 0.151 0.000 0.885 39 V CB 1.695 33.623 31.823 0.175 0.000 0.999 39 V HN 0.196 nan 8.190 nan 0.000 0.424 40 T N 0.801 115.319 114.554 -0.059 0.000 2.883 40 T HA 0.610 4.960 4.350 0.000 0.000 0.284 40 T C 1.299 175.871 174.700 -0.214 0.000 1.041 40 T CA 0.089 62.146 62.100 -0.072 0.000 1.007 40 T CB 1.721 70.559 68.868 -0.051 0.000 1.220 40 T HN 0.731 nan 8.240 nan 0.000 0.552 41 G N 0.835 109.535 108.800 -0.166 0.000 2.514 41 G HA2 -0.070 3.890 3.960 0.000 0.000 0.217 41 G HA3 -0.070 3.890 3.960 0.000 0.000 0.217 41 G C -0.948 173.459 174.900 -0.821 0.000 1.198 41 G CA 0.953 45.859 45.100 -0.322 0.000 0.780 41 G HN 0.640 nan 8.290 nan 0.000 0.565 42 P HA -0.118 nan 4.420 nan 0.000 0.215 42 P C 2.400 179.439 177.300 -0.435 0.000 1.153 42 P CA 2.315 65.150 63.100 -0.441 0.000 0.853 42 P CB -0.181 31.442 31.700 -0.127 0.000 0.788 43 S N -1.128 114.321 115.700 -0.418 0.000 2.453 43 S HA -0.061 4.409 4.470 0.000 0.000 0.231 43 S C 1.786 175.947 174.600 -0.732 0.000 1.005 43 S CA 1.267 59.166 58.200 -0.501 0.000 0.949 43 S CB -1.194 61.727 63.200 -0.465 0.000 0.774 43 S HN 0.213 nan 8.310 nan 0.000 0.510 44 S N -0.298 114.984 115.700 -0.697 0.000 2.554 44 S HA 0.489 4.959 4.470 0.000 0.000 0.226 44 S C 1.323 175.686 174.600 -0.394 0.000 0.980 44 S CA 0.312 58.114 58.200 -0.663 0.000 0.939 44 S CB -0.378 62.309 63.200 -0.854 0.000 0.832 44 S HN 1.447 nan 8.310 nan 0.000 0.486 45 G N 1.187 109.696 108.800 -0.484 0.000 2.305 45 G HA2 -0.330 3.630 3.960 0.000 0.000 0.287 45 G HA3 -0.330 3.630 3.960 0.000 0.000 0.287 45 G C 0.271 175.046 174.900 -0.209 0.000 1.036 45 G CA 0.225 45.115 45.100 -0.350 0.000 0.887 45 G HN 0.923 nan 8.290 nan 0.000 0.505 46 Y N -4.869 115.372 120.300 -0.100 0.000 4.879 46 Y HA -0.291 4.259 4.550 0.000 0.000 0.247 46 Y C 2.224 178.081 175.900 -0.073 0.000 0.985 46 Y CA 1.214 59.276 58.100 -0.063 0.000 2.000 46 Y CB -1.891 36.562 38.460 -0.012 0.000 1.519 46 Y HN 1.077 nan 8.280 nan 0.000 0.613 47 A N 0.220 122.954 122.820 -0.144 0.000 1.873 47 A HA 0.302 4.622 4.320 0.000 0.000 0.215 47 A C 0.533 178.100 177.584 -0.028 0.000 1.186 47 A CA 2.133 54.097 52.037 -0.122 0.000 0.616 47 A CB -0.259 18.568 19.000 -0.288 0.000 0.823 47 A HN 0.783 nan 8.150 nan 0.000 0.442 48 F N -4.943 115.004 119.950 -0.005 0.000 2.741 48 F HA 0.610 5.137 4.527 0.000 0.000 0.311 48 F C -0.858 174.933 175.800 -0.015 0.000 1.149 48 F CA -1.026 56.948 58.000 -0.043 0.000 0.930 48 F CB 0.715 39.644 39.000 -0.118 0.000 1.312 48 F HN -0.262 nan 8.300 nan 0.000 0.450 49 T N 2.578 117.278 114.554 0.243 0.000 2.823 49 T HA 0.679 5.029 4.350 0.000 0.000 0.279 49 T C -1.411 173.430 174.700 0.235 0.000 0.998 49 T CA -0.498 61.723 62.100 0.202 0.000 0.994 49 T CB 1.559 70.543 68.868 0.193 0.000 0.960 49 T HN 0.803 nan 8.240 nan 0.000 0.448 50 L N 5.442 126.807 121.223 0.237 0.000 2.404 50 L HA 0.703 5.043 4.340 0.000 0.000 0.272 50 L C -0.836 176.150 176.870 0.192 0.000 0.980 50 L CA -0.715 54.237 54.840 0.187 0.000 0.836 50 L CB 0.865 43.038 42.059 0.190 0.000 1.238 50 L HN 0.738 nan 8.230 nan 0.000 0.408 51 M N 3.278 122.944 119.600 0.110 0.000 2.591 51 M HA 0.841 5.321 4.480 0.000 0.000 0.306 51 M C -0.458 175.809 176.300 -0.055 0.000 1.190 51 M CA -0.632 54.651 55.300 -0.030 0.000 0.889 51 M CB 1.982 34.550 32.600 -0.053 0.000 1.728 51 M HN 0.495 nan 8.290 nan 0.000 0.458 52 G N 0.708 109.393 108.800 -0.193 0.000 2.415 52 G HA2 0.677 4.637 3.960 0.000 0.000 0.327 52 G HA3 0.677 4.637 3.960 0.000 0.000 0.327 52 G C -1.316 173.396 174.900 -0.314 0.000 1.182 52 G CA -0.501 44.556 45.100 -0.072 0.000 0.924 52 G HN 0.716 nan 8.290 nan 0.000 0.470 53 T N 1.811 116.171 114.554 -0.324 0.000 2.840 53 T HA 0.400 4.750 4.350 0.000 0.000 0.287 53 T C -0.450 174.082 174.700 -0.280 0.000 0.991 53 T CA -0.508 61.248 62.100 -0.573 0.000 0.964 53 T CB 1.079 69.427 68.868 -0.867 0.000 0.954 53 T HN 0.489 nan 8.240 nan 0.000 0.438 54 N N 1.547 120.141 118.700 -0.178 0.000 2.362 54 N HA 0.800 5.540 4.740 0.000 0.000 0.298 54 N C -0.990 174.470 175.510 -0.083 0.000 1.048 54 N CA -0.519 52.555 53.050 0.040 0.000 0.858 54 N CB 1.774 40.405 38.487 0.241 0.000 1.218 54 N HN 0.838 nan 8.380 nan 0.000 0.488 55 A N 1.982 124.681 122.820 -0.202 0.000 2.594 55 A HA 0.653 4.973 4.320 0.000 0.000 0.296 55 A C -2.989 174.195 177.584 -0.666 0.000 1.061 55 A CA -1.108 50.587 52.037 -0.569 0.000 0.689 55 A CB 1.496 20.339 19.000 -0.261 0.000 1.280 55 A HN 0.442 nan 8.150 nan 0.000 0.406 56 P HA 0.291 nan 4.420 nan 0.000 0.278 56 P C -0.386 176.872 177.300 -0.068 0.000 1.266 56 P CA -0.169 62.739 63.100 -0.320 0.000 0.807 56 P CB 0.431 31.988 31.700 -0.237 0.000 1.094 57 H N 0.182 119.254 119.070 0.004 0.000 3.152 57 H HA 0.142 4.698 4.556 0.000 0.000 0.319 57 H C -0.415 174.929 175.328 0.027 0.000 0.994 57 H CA 1.151 57.224 56.048 0.040 0.000 1.370 57 H CB 0.074 29.868 29.762 0.054 0.000 1.322 57 H HN 0.271 nan 8.280 nan 0.000 0.590 58 S N 2.546 117.791 115.700 -0.758 0.000 2.541 58 S HA 0.190 4.660 4.470 0.000 0.000 0.280 58 S C -0.093 174.173 174.600 -0.556 0.000 1.112 58 S CA -0.864 57.049 58.200 -0.479 0.000 0.925 58 S CB 1.193 64.276 63.200 -0.194 0.000 1.067 58 S HN 0.790 nan 8.310 nan 0.000 0.479 59 D N 2.138 122.405 120.400 -0.221 0.000 2.340 59 D HA 0.301 4.941 4.640 0.000 0.000 0.220 59 D C 0.509 176.788 176.300 -0.034 0.000 1.039 59 D CA 0.452 54.427 54.000 -0.042 0.000 0.866 59 D CB 0.461 41.300 40.800 0.065 0.000 0.913 59 D HN 0.548 nan 8.370 nan 0.000 0.523 60 A N 0.042 122.822 122.820 -0.066 0.000 2.350 60 A HA 0.580 4.900 4.320 0.000 0.000 0.318 60 A C -0.033 177.509 177.584 -0.071 0.000 1.132 60 A CA -0.627 51.374 52.037 -0.059 0.000 0.811 60 A CB 1.042 20.007 19.000 -0.058 0.000 1.313 60 A HN 0.069 nan 8.150 nan 0.000 0.454 61 L N 0.758 121.920 121.223 -0.101 0.000 2.499 61 L HA 0.115 4.455 4.340 0.000 0.000 0.281 61 L C 1.726 178.479 176.870 -0.195 0.000 1.234 61 L CA 0.507 55.259 54.840 -0.148 0.000 0.839 61 L CB 0.478 42.416 42.059 -0.203 0.000 1.104 61 L HN 0.974 nan 8.230 nan 0.000 0.500 62 G N 1.720 110.298 108.800 -0.369 0.000 2.712 62 G HA2 0.215 4.175 3.960 0.000 0.000 0.212 62 G HA3 0.215 4.175 3.960 0.000 0.000 0.212 62 G C 0.041 174.633 174.900 -0.514 0.000 1.142 62 G CA 0.383 45.186 45.100 -0.495 0.000 0.789 62 G HN 0.367 nan 8.290 nan 0.000 0.535 63 V N -0.507 119.121 119.914 -0.477 0.000 3.177 63 V HA 0.406 4.526 4.120 0.000 0.000 0.287 63 V C -1.196 174.817 176.094 -0.135 0.000 1.465 63 V CA -1.118 61.052 62.300 -0.216 0.000 1.020 63 V CB 1.883 33.654 31.823 -0.087 0.000 1.152 63 V HN 0.070 nan 8.190 nan 0.000 0.448 64 L N 5.019 126.207 121.223 -0.058 0.000 2.436 64 L HA 0.421 4.761 4.340 0.000 0.000 0.265 64 L C -2.147 174.737 176.870 0.023 0.000 1.168 64 L CA -1.483 53.335 54.840 -0.037 0.000 0.815 64 L CB 1.039 43.080 42.059 -0.030 0.000 1.109 64 L HN 0.508 nan 8.230 nan 0.000 0.462 65 P HA 0.078 nan 4.420 nan 0.000 0.269 65 P C -1.217 176.020 177.300 -0.105 0.000 1.209 65 P CA 0.316 63.337 63.100 -0.133 0.000 0.776 65 P CB 0.468 32.121 31.700 -0.079 0.000 0.876 66 H N 0.532 119.381 119.070 -0.369 0.000 2.967 66 H HA 0.569 5.125 4.556 0.000 0.000 0.318 66 H C -1.715 173.377 175.328 -0.394 0.000 1.375 66 H CA -0.849 55.015 56.048 -0.308 0.000 1.132 66 H CB 0.508 30.122 29.762 -0.247 0.000 1.848 66 H HN 0.213 nan 8.280 nan 0.000 0.524 67 I N 1.353 121.835 120.570 -0.146 0.000 2.785 67 I HA 0.249 4.419 4.170 0.000 0.000 0.302 67 I C -0.665 175.432 176.117 -0.034 0.000 1.069 67 I CA -0.835 60.403 61.300 -0.104 0.000 1.045 67 I CB 2.204 40.194 38.000 -0.016 0.000 1.236 67 I HN 0.521 nan 8.210 nan 0.000 0.429 68 H N 5.344 124.645 119.070 0.384 0.000 2.466 68 H HA 0.310 4.866 4.556 0.000 0.000 0.338 68 H C -0.443 175.040 175.328 0.259 0.000 1.091 68 H CA -0.496 55.792 56.048 0.401 0.000 1.207 68 H CB 1.970 31.947 29.762 0.357 0.000 1.466 68 H HN 0.584 nan 8.280 nan 0.000 0.493 69 Q N 1.143 121.164 119.800 0.369 0.000 2.354 69 Q HA 0.045 4.385 4.340 0.000 0.000 0.203 69 Q C 0.741 176.835 176.000 0.157 0.000 0.933 69 Q CA 0.796 56.688 55.803 0.148 0.000 0.901 69 Q CB 0.612 29.345 28.738 -0.009 0.000 1.007 69 Q HN 0.464 nan 8.270 nan 0.000 0.495 70 K N -0.831 119.706 120.400 0.228 0.000 2.440 70 K HA 0.154 4.474 4.320 0.000 0.000 0.207 70 K C -0.557 175.981 176.600 -0.104 0.000 1.112 70 K CA 0.024 56.346 56.287 0.058 0.000 1.036 70 K CB 0.913 33.411 32.500 -0.004 0.000 0.935 70 K HN 0.092 nan 8.250 nan 0.000 0.564 71 H N -0.910 118.257 119.070 0.161 0.000 2.495 71 H HA 0.222 4.778 4.556 0.000 0.000 0.348 71 H C -1.555 173.832 175.328 0.098 0.000 1.113 71 H CA -0.658 55.427 56.048 0.062 0.000 1.195 71 H CB 1.114 30.773 29.762 -0.172 0.000 1.521 71 H HN -0.087 nan 8.280 nan 0.000 0.509 72 Y N 1.582 121.926 120.300 0.074 0.000 2.341 72 Y HA 0.266 4.816 4.550 0.000 0.000 0.340 72 Y C -0.161 175.730 175.900 -0.016 0.000 0.997 72 Y CA -0.760 57.387 58.100 0.078 0.000 1.149 72 Y CB 0.796 39.363 38.460 0.178 0.000 1.171 72 Y HN 0.665 nan 8.280 nan 0.000 0.494 73 E N 4.375 124.714 120.200 0.233 0.000 2.179 73 E HA 0.369 4.719 4.350 0.000 0.000 0.275 73 E C -1.213 175.501 176.600 0.191 0.000 0.945 73 E CA -0.620 55.818 56.400 0.064 0.000 0.792 73 E CB 0.685 30.372 29.700 -0.023 0.000 1.125 73 E HN 0.632 nan 8.360 nan 0.000 0.397 74 N N 3.676 122.416 118.700 0.067 0.000 2.346 74 N HA 0.292 5.032 4.740 0.000 0.000 0.289 74 N C -1.483 174.046 175.510 0.032 0.000 1.027 74 N CA -0.422 52.749 53.050 0.201 0.000 0.864 74 N CB 1.101 39.801 38.487 0.355 0.000 1.370 74 N HN 0.273 nan 8.380 nan 0.000 0.481 75 F N 2.088 122.084 119.950 0.076 0.000 2.426 75 F HA 0.332 4.859 4.527 0.000 0.000 0.348 75 F C -0.252 175.747 175.800 0.333 0.000 1.124 75 F CA -0.722 57.376 58.000 0.164 0.000 1.008 75 F CB 0.958 40.057 39.000 0.166 0.000 1.139 75 F HN 0.384 nan 8.300 nan 0.000 0.452 76 Y N 3.464 124.003 120.300 0.398 0.000 2.391 76 Y HA 0.474 5.024 4.550 0.000 0.000 0.341 76 Y C -0.908 175.248 175.900 0.426 0.000 0.965 76 Y CA -1.548 56.786 58.100 0.389 0.000 1.067 76 Y CB 1.402 40.056 38.460 0.323 0.000 1.199 76 Y HN 0.687 nan 8.280 nan 0.000 0.450 77 C N 7.067 126.283 119.300 -0.139 0.000 2.246 77 C HA 0.282 4.742 4.460 0.000 0.000 0.329 77 C C 1.291 176.201 174.990 -0.133 0.000 1.221 77 C CA -0.256 58.793 59.018 0.052 0.000 1.697 77 C CB -1.507 26.160 27.740 -0.121 0.000 2.312 77 C HN 1.106 nan 8.230 nan 0.000 0.509 78 N N 3.503 122.286 118.700 0.139 0.000 2.216 78 N HA 0.023 4.763 4.740 0.000 0.000 0.183 78 N C 0.213 175.814 175.510 0.152 0.000 1.017 78 N CA 1.217 54.383 53.050 0.192 0.000 0.861 78 N CB 0.163 38.798 38.487 0.246 0.000 0.986 78 N HN 0.895 nan 8.380 nan 0.000 0.428 79 K N -3.391 117.109 120.400 0.167 0.000 2.658 79 K HA 0.516 4.836 4.320 0.000 0.000 0.293 79 K C 0.099 176.799 176.600 0.166 0.000 1.026 79 K CA -0.723 55.656 56.287 0.154 0.000 0.871 79 K CB 0.929 33.536 32.500 0.180 0.000 1.524 79 K HN 0.036 nan 8.250 nan 0.000 0.400 80 G N 0.698 109.581 108.800 0.138 0.000 2.528 80 G HA2 -0.066 3.894 3.960 0.000 0.000 0.262 80 G HA3 -0.066 3.894 3.960 0.000 0.000 0.262 80 G C -0.571 174.399 174.900 0.116 0.000 1.200 80 G CA 0.184 45.369 45.100 0.142 0.000 0.951 80 G HN 1.942 nan 8.290 nan 0.000 0.566 81 S N -1.157 114.635 115.700 0.155 0.000 2.558 81 S HA 0.806 5.276 4.470 0.000 0.000 0.277 81 S C -0.889 173.838 174.600 0.212 0.000 1.143 81 S CA 0.101 58.349 58.200 0.080 0.000 0.865 81 S CB 1.852 65.065 63.200 0.021 0.000 1.102 81 S HN 2.308 nan 8.310 nan 0.000 0.454 82 F N -0.645 119.350 119.950 0.075 0.000 2.619 82 F HA 0.758 5.285 4.527 0.000 0.000 0.308 82 F C -0.769 175.033 175.800 0.003 0.000 1.097 82 F CA -1.014 57.038 58.000 0.086 0.000 0.953 82 F CB 1.561 40.645 39.000 0.140 0.000 1.287 82 F HN 0.777 nan 8.300 nan 0.000 0.446 83 Q N 2.296 122.167 119.800 0.118 0.000 2.259 83 Q HA 0.633 4.973 4.340 0.000 0.000 0.249 83 Q C -1.808 174.115 176.000 -0.127 0.000 0.914 83 Q CA -0.911 54.730 55.803 -0.269 0.000 0.904 83 Q CB 1.720 30.112 28.738 -0.577 0.000 1.213 83 Q HN 0.827 nan 8.270 nan 0.000 0.428 84 L N 4.424 125.436 121.223 -0.352 0.000 2.385 84 L HA 0.571 4.911 4.340 0.000 0.000 0.273 84 L C -1.832 174.887 176.870 -0.250 0.000 0.990 84 L CA -0.215 54.563 54.840 -0.103 0.000 0.821 84 L CB 1.216 43.230 42.059 -0.074 0.000 1.279 84 L HN 0.676 nan 8.230 nan 0.000 0.412 85 W N 4.882 126.226 121.300 0.074 0.000 2.627 85 W HA 0.823 5.483 4.660 0.000 0.000 0.339 85 W C -0.452 176.152 176.519 0.142 0.000 1.058 85 W CA -0.969 56.456 57.345 0.133 0.000 1.223 85 W CB 2.203 31.813 29.460 0.251 0.000 1.389 85 W HN 0.739 nan 8.180 nan 0.000 0.541 86 A N 2.291 125.350 122.820 0.398 0.000 2.547 86 A HA 0.573 4.893 4.320 0.000 0.000 0.297 86 A C -1.526 176.192 177.584 0.223 0.000 1.056 86 A CA -0.625 51.540 52.037 0.213 0.000 0.688 86 A CB 2.507 21.558 19.000 0.084 0.000 1.282 86 A HN 0.591 nan 8.150 nan 0.000 0.400 87 Q N 0.857 120.720 119.800 0.106 0.000 2.295 87 Q HA 0.574 4.914 4.340 0.000 0.000 0.268 87 Q C -1.422 174.606 176.000 0.048 0.000 1.010 87 Q CA -0.280 55.607 55.803 0.140 0.000 0.856 87 Q CB 2.058 30.982 28.738 0.311 0.000 1.349 87 Q HN 0.963 nan 8.270 nan 0.000 0.412 88 S N 2.557 118.286 115.700 0.048 0.000 2.462 88 S HA 0.766 5.236 4.470 0.000 0.000 0.294 88 S C 0.622 175.245 174.600 0.038 0.000 1.144 88 S CA 0.799 59.013 58.200 0.022 0.000 1.088 88 S CB 0.889 64.098 63.200 0.014 0.000 1.009 88 S HN 1.064 nan 8.310 nan 0.000 0.484 89 G N 4.762 113.578 108.800 0.027 0.000 2.627 89 G HA2 -0.359 3.601 3.960 0.000 0.000 0.312 89 G HA3 -0.359 3.601 3.960 0.000 0.000 0.312 89 G C 0.252 175.180 174.900 0.047 0.000 1.299 89 G CA 0.704 45.822 45.100 0.030 0.000 0.989 89 G HN 1.256 nan 8.290 nan 0.000 0.547 90 N N 1.370 120.095 118.700 0.042 0.000 2.295 90 N HA 0.218 4.959 4.740 0.000 0.000 0.221 90 N C 0.356 175.895 175.510 0.047 0.000 1.129 90 N CA 0.709 53.787 53.050 0.045 0.000 0.836 90 N CB 0.251 38.757 38.487 0.033 0.000 1.040 90 N HN 0.805 nan 8.380 nan 0.000 0.494 91 E N 0.262 120.495 120.200 0.054 0.000 2.392 91 E HA 0.100 4.450 4.350 0.000 0.000 0.259 91 E C -0.224 176.417 176.600 0.069 0.000 1.108 91 E CA -0.037 56.397 56.400 0.057 0.000 0.916 91 E CB 0.536 30.272 29.700 0.061 0.000 0.989 91 E HN 0.143 nan 8.360 nan 0.000 0.432 92 T N 2.654 117.245 114.554 0.062 0.000 2.891 92 T HA -0.131 4.219 4.350 0.000 0.000 0.296 92 T C 0.161 174.917 174.700 0.095 0.000 1.025 92 T CA 0.485 62.623 62.100 0.063 0.000 1.149 92 T CB 0.302 69.200 68.868 0.049 0.000 1.007 92 T HN 0.355 nan 8.240 nan 0.000 0.528 93 Q N 2.820 122.683 119.800 0.105 0.000 2.297 93 Q HA 0.048 4.388 4.340 0.000 0.000 0.267 93 Q C -0.345 175.737 176.000 0.135 0.000 1.006 93 Q CA -0.211 55.694 55.803 0.169 0.000 0.896 93 Q CB 0.426 29.256 28.738 0.155 0.000 1.186 93 Q HN 0.502 nan 8.270 nan 0.000 0.392 94 Q N 2.159 122.060 119.800 0.169 0.000 2.266 94 Q HA 0.464 4.804 4.340 0.000 0.000 0.261 94 Q C -0.816 175.162 176.000 -0.038 0.000 0.985 94 Q CA -0.283 55.558 55.803 0.064 0.000 0.873 94 Q CB 2.324 31.192 28.738 0.216 0.000 1.306 94 Q HN 0.700 nan 8.270 nan 0.000 0.447 95 T N 1.428 115.758 114.554 -0.373 0.000 2.894 95 T HA 0.715 5.065 4.350 0.000 0.000 0.309 95 T C -1.424 172.678 174.700 -0.997 0.000 1.208 95 T CA -0.661 61.031 62.100 -0.679 0.000 1.016 95 T CB 1.078 69.459 68.868 -0.811 0.000 1.192 95 T HN 0.388 nan 8.240 nan 0.000 0.491 96 R N 2.085 121.902 120.500 -1.139 0.000 2.668 96 R HA 0.511 4.851 4.340 0.000 0.000 0.272 96 R C -1.485 174.339 176.300 -0.794 0.000 1.019 96 R CA -0.685 54.658 56.100 -1.262 0.000 0.894 96 R CB 1.739 30.791 30.300 -2.079 0.000 1.228 96 R HN 0.499 nan 8.270 nan 0.000 0.460 97 V N 3.752 123.383 119.914 -0.472 0.000 2.364 97 V HA 0.270 4.390 4.120 0.000 0.000 0.272 97 V C 0.025 176.120 176.094 0.003 0.000 1.036 97 V CA -0.695 61.468 62.300 -0.227 0.000 0.880 97 V CB 1.042 32.798 31.823 -0.110 0.000 0.991 97 V HN 0.405 nan 8.190 nan 0.000 0.460 98 L N 5.838 126.914 121.223 -0.244 0.000 2.290 98 L HA 0.467 4.808 4.340 0.000 0.000 0.284 98 L C 0.743 177.487 176.870 -0.210 0.000 1.078 98 L CA 0.951 55.690 54.840 -0.168 0.000 0.815 98 L CB 1.428 43.093 42.059 -0.657 0.000 1.162 98 L HN 0.877 nan 8.230 nan 0.000 0.435 99 S N 0.511 116.194 115.700 -0.028 0.000 2.753 99 S HA 0.546 5.016 4.470 0.000 0.000 0.302 99 S C 0.030 174.607 174.600 -0.039 0.000 1.104 99 S CA -0.889 57.278 58.200 -0.054 0.000 0.968 99 S CB 0.768 63.929 63.200 -0.065 0.000 1.278 99 S HN 0.401 nan 8.310 nan 0.000 0.549 100 S N 0.663 116.358 115.700 -0.009 0.000 2.544 100 S HA 0.440 4.910 4.470 0.000 0.000 0.290 100 S C 1.305 175.897 174.600 -0.012 0.000 1.276 100 S CA 0.691 58.889 58.200 -0.004 0.000 1.075 100 S CB -0.356 62.870 63.200 0.044 0.000 0.849 100 S HN 1.790 nan 8.310 nan 0.000 0.494 101 G N 3.188 111.905 108.800 -0.139 0.000 2.176 101 G HA2 -0.193 3.767 3.960 0.000 0.000 0.253 101 G HA3 -0.193 3.767 3.960 0.000 0.000 0.253 101 G C -0.304 174.545 174.900 -0.086 0.000 0.979 101 G CA -0.069 44.978 45.100 -0.089 0.000 0.641 101 G HN 0.636 nan 8.290 nan 0.000 0.530 102 D N -0.808 119.508 120.400 -0.139 0.000 2.348 102 D HA 0.627 5.267 4.640 0.000 0.000 0.249 102 D C -0.269 176.053 176.300 0.036 0.000 1.110 102 D CA 0.072 54.094 54.000 0.036 0.000 0.967 102 D CB 1.215 42.123 40.800 0.179 0.000 1.139 102 D HN 0.241 nan 8.370 nan 0.000 0.466 103 Y N -0.811 119.516 120.300 0.045 0.000 2.457 103 Y HA 0.531 5.081 4.550 0.000 0.000 0.343 103 Y C -0.689 175.253 175.900 0.069 0.000 0.994 103 Y CA -0.785 57.277 58.100 -0.063 0.000 1.031 103 Y CB 2.047 40.085 38.460 -0.704 0.000 1.246 103 Y HN 0.354 nan 8.280 nan 0.000 0.449 104 G N 2.595 110.868 108.800 -0.878 0.000 2.643 104 G HA2 0.469 4.429 3.960 0.000 0.000 0.305 104 G HA3 0.469 4.429 3.960 0.000 0.000 0.305 104 G C -1.640 172.561 174.900 -1.166 0.000 1.387 104 G CA -0.849 43.744 45.100 -0.845 0.000 0.982 104 G HN 0.596 nan 8.290 nan 0.000 0.501 105 S N 0.614 115.561 115.700 -1.254 0.000 2.429 105 S HA 0.501 4.971 4.470 0.000 0.000 0.302 105 S C -0.177 174.071 174.600 -0.587 0.000 1.115 105 S CA -0.466 57.234 58.200 -0.834 0.000 1.095 105 S CB 0.967 63.347 63.200 -1.366 0.000 0.987 105 S HN 0.491 nan 8.310 nan 0.000 0.474 106 V N 8.486 128.228 119.914 -0.287 0.000 2.250 106 V HA 0.341 4.461 4.120 0.000 0.000 0.268 106 V C -2.306 173.434 176.094 -0.590 0.000 1.043 106 V CA -1.865 60.208 62.300 -0.378 0.000 0.814 106 V CB 0.575 32.197 31.823 -0.336 0.000 1.072 106 V HN 0.636 nan 8.190 nan 0.000 0.451 107 P HA 0.157 nan 4.420 nan 0.000 0.271 107 P C 0.234 177.289 177.300 -0.407 0.000 1.238 107 P CA -0.272 62.214 63.100 -1.023 0.000 0.794 107 P CB 0.559 31.943 31.700 -0.527 0.000 0.959 108 R N 1.827 122.195 120.500 -0.218 0.000 2.638 108 R HA -0.008 4.332 4.340 0.000 0.000 0.268 108 R C 0.549 176.832 176.300 -0.028 0.000 1.006 108 R CA 0.510 56.601 56.100 -0.015 0.000 1.088 108 R CB -0.528 29.803 30.300 0.052 0.000 0.950 108 R HN 0.507 nan 8.270 nan 0.000 0.419 109 N N -1.062 117.645 118.700 0.011 0.000 2.800 109 N HA -0.156 4.584 4.740 0.000 0.000 0.250 109 N C -1.243 174.245 175.510 -0.037 0.000 1.078 109 N CA 0.921 53.961 53.050 -0.018 0.000 0.804 109 N CB -1.068 37.404 38.487 -0.024 0.000 1.135 109 N HN 0.214 nan 8.380 nan 0.000 0.565 110 V N 1.279 121.164 119.914 -0.047 0.000 2.370 110 V HA 0.271 4.391 4.120 0.000 0.000 0.279 110 V C 0.843 176.920 176.094 -0.028 0.000 1.029 110 V CA -0.403 61.859 62.300 -0.063 0.000 0.870 110 V CB 1.748 33.496 31.823 -0.126 0.000 0.984 110 V HN 0.102 nan 8.190 nan 0.000 0.451 111 T N 6.322 120.795 114.554 -0.135 0.000 2.916 111 T HA 0.333 4.683 4.350 0.000 0.000 0.303 111 T C -0.192 174.287 174.700 -0.369 0.000 1.025 111 T CA 0.170 62.059 62.100 -0.352 0.000 1.142 111 T CB -0.182 68.325 68.868 -0.601 0.000 0.947 111 T HN 0.939 nan 8.240 nan 0.000 0.544 112 H N -0.246 118.463 119.070 -0.602 0.000 3.017 112 H HA 0.766 5.322 4.556 0.000 0.000 0.346 112 H C -0.952 174.208 175.328 -0.281 0.000 1.286 112 H CA -0.875 54.943 56.048 -0.383 0.000 1.120 112 H CB 1.713 31.340 29.762 -0.225 0.000 1.860 112 H HN 0.629 nan 8.280 nan 0.000 0.542 113 T N 0.214 114.812 114.554 0.074 0.000 2.769 113 T HA 0.566 4.916 4.350 0.000 0.000 0.306 113 T C -1.892 173.093 174.700 0.475 0.000 1.400 113 T CA -0.590 61.599 62.100 0.150 0.000 1.007 113 T CB 1.308 70.166 68.868 -0.017 0.000 1.392 113 T HN 0.621 nan 8.240 nan 0.000 0.500 114 F N 0.262 120.429 119.950 0.362 0.000 2.643 114 F HA 0.861 5.388 4.527 0.000 0.000 0.314 114 F C -0.899 175.160 175.800 0.432 0.000 1.096 114 F CA -1.060 57.194 58.000 0.423 0.000 0.953 114 F CB 1.910 41.053 39.000 0.238 0.000 1.345 114 F HN 0.701 nan 8.300 nan 0.000 0.468 115 Q N 2.213 122.391 119.800 0.631 0.000 2.271 115 Q HA 0.462 4.802 4.340 0.000 0.000 0.268 115 Q C -1.669 174.572 176.000 0.402 0.000 1.021 115 Q CA -0.836 55.204 55.803 0.395 0.000 0.802 115 Q CB 2.003 31.000 28.738 0.432 0.000 1.282 115 Q HN 0.735 nan 8.270 nan 0.000 0.431 116 I N 3.786 124.529 120.570 0.289 0.000 2.533 116 I HA -0.040 4.130 4.170 0.000 0.000 0.284 116 I C 0.900 177.099 176.117 0.136 0.000 1.109 116 I CA 0.725 62.164 61.300 0.233 0.000 1.412 116 I CB 1.005 39.083 38.000 0.130 0.000 1.396 116 I HN 0.905 nan 8.210 nan 0.000 0.543 117 Q N 4.060 123.995 119.800 0.226 0.000 2.389 117 Q HA 0.047 4.387 4.340 0.000 0.000 0.201 117 Q C -0.135 176.079 176.000 0.356 0.000 0.956 117 Q CA 0.320 56.300 55.803 0.295 0.000 0.871 117 Q CB 0.678 29.544 28.738 0.213 0.000 0.990 117 Q HN 0.596 nan 8.270 nan 0.000 0.554 118 D N 0.599 121.139 120.400 0.233 0.000 2.283 118 D HA 0.143 4.783 4.640 0.000 0.000 0.248 118 D C -1.873 174.546 176.300 0.199 0.000 1.072 118 D CA -1.837 52.276 54.000 0.189 0.000 0.929 118 D CB 1.481 42.365 40.800 0.141 0.000 1.182 118 D HN 0.040 nan 8.370 nan 0.000 0.433 119 P HA -0.104 nan 4.420 nan 0.000 0.216 119 P C 0.118 177.582 177.300 0.273 0.000 1.150 119 P CA 1.145 64.372 63.100 0.212 0.000 0.837 119 P CB 0.323 32.122 31.700 0.165 0.000 0.786 120 D N -0.845 119.691 120.400 0.227 0.000 2.970 120 D HA 0.106 4.746 4.640 0.000 0.000 0.282 120 D C -0.658 175.787 176.300 0.240 0.000 1.291 120 D CA -0.132 54.021 54.000 0.255 0.000 0.967 120 D CB -0.716 40.187 40.800 0.172 0.000 1.017 120 D HN -0.115 nan 8.370 nan 0.000 0.512 121 T N 1.077 115.775 114.554 0.240 0.000 2.799 121 T HA 0.354 4.704 4.350 0.000 0.000 0.286 121 T C -0.245 174.579 174.700 0.208 0.000 0.973 121 T CA -0.523 61.710 62.100 0.220 0.000 1.035 121 T CB 1.754 70.751 68.868 0.215 0.000 0.932 121 T HN 0.192 nan 8.240 nan 0.000 0.469 122 E N 3.235 123.572 120.200 0.228 0.000 2.256 122 E HA 0.525 4.875 4.350 0.000 0.000 0.268 122 E C -1.212 175.501 176.600 0.188 0.000 0.877 122 E CA -0.748 55.768 56.400 0.194 0.000 0.757 122 E CB 1.084 30.949 29.700 0.274 0.000 1.183 122 E HN 0.537 nan 8.360 nan 0.000 0.418 123 M N 2.250 121.865 119.600 0.026 0.000 2.383 123 M HA 0.379 4.859 4.480 0.000 0.000 0.325 123 M C -0.725 175.579 176.300 0.006 0.000 1.092 123 M CA -0.718 54.570 55.300 -0.019 0.000 0.961 123 M CB 2.225 34.513 32.600 -0.521 0.000 1.672 123 M HN 0.267 nan 8.290 nan 0.000 0.438 124 T N 1.963 116.609 114.554 0.154 0.000 2.758 124 T HA 0.560 4.910 4.350 0.000 0.000 0.285 124 T C 0.177 174.908 174.700 0.052 0.000 0.981 124 T CA -0.646 61.532 62.100 0.131 0.000 0.965 124 T CB 1.106 70.119 68.868 0.242 0.000 0.927 124 T HN 0.838 nan 8.240 nan 0.000 0.448 125 G N 1.927 110.682 108.800 -0.073 0.000 2.332 125 G HA2 0.561 4.521 3.960 0.000 0.000 0.310 125 G HA3 0.561 4.521 3.960 0.000 0.000 0.310 125 G C -0.833 174.030 174.900 -0.062 0.000 1.123 125 G CA -0.391 44.602 45.100 -0.178 0.000 0.873 125 G HN 0.640 nan 8.290 nan 0.000 0.460 126 V N 3.576 123.453 119.914 -0.062 0.000 2.407 126 V HA 0.432 4.552 4.120 0.000 0.000 0.291 126 V C -0.616 175.431 176.094 -0.078 0.000 1.018 126 V CA -0.547 61.728 62.300 -0.042 0.000 0.842 126 V CB 1.163 32.952 31.823 -0.056 0.000 0.996 126 V HN 0.607 nan 8.190 nan 0.000 0.426 127 I N 5.383 125.921 120.570 -0.054 0.000 2.465 127 I HA 0.619 4.789 4.170 0.000 0.000 0.291 127 I C -0.377 175.719 176.117 -0.036 0.000 1.014 127 I CA -0.527 60.722 61.300 -0.084 0.000 1.093 127 I CB 2.182 40.091 38.000 -0.151 0.000 1.267 127 I HN 0.278 nan 8.210 nan 0.000 0.431 128 V N 7.420 127.277 119.914 -0.095 0.000 2.531 128 V HA 0.548 4.668 4.120 0.000 0.000 0.301 128 V C -2.158 173.946 176.094 0.016 0.000 1.034 128 V CA -1.498 60.724 62.300 -0.130 0.000 0.865 128 V CB 1.950 33.388 31.823 -0.643 0.000 0.995 128 V HN 0.578 nan 8.190 nan 0.000 0.424 129 P HA 0.279 nan 4.420 nan 0.000 0.279 129 P C 0.140 177.575 177.300 0.224 0.000 1.282 129 P CA -0.064 63.097 63.100 0.101 0.000 0.788 129 P CB 0.880 32.624 31.700 0.073 0.000 1.139 130 G N -2.437 106.469 108.800 0.177 0.000 2.537 130 G HA2 0.422 4.382 3.960 0.000 0.000 0.273 130 G HA3 0.422 4.382 3.960 0.000 0.000 0.273 130 G C 0.685 175.732 174.900 0.245 0.000 1.189 130 G CA -0.118 45.076 45.100 0.157 0.000 0.881 130 G HN 0.822 nan 8.290 nan 0.000 0.535 131 G N -0.670 108.237 108.800 0.178 0.000 2.195 131 G HA2 -0.273 3.687 3.960 0.000 0.000 0.224 131 G HA3 -0.273 3.687 3.960 0.000 0.000 0.224 131 G C 1.049 175.992 174.900 0.073 0.000 0.990 131 G CA 0.768 45.967 45.100 0.164 0.000 0.639 131 G HN 0.871 nan 8.290 nan 0.000 0.514 132 F N 2.691 122.605 119.950 -0.060 0.000 2.250 132 F HA -0.047 4.480 4.527 0.000 0.000 0.301 132 F C 2.628 178.258 175.800 -0.283 0.000 1.077 132 F CA 2.138 59.990 58.000 -0.246 0.000 1.348 132 F CB 0.176 38.952 39.000 -0.372 0.000 1.040 132 F HN 0.394 nan 8.300 nan 0.000 0.509 133 E N -0.201 119.846 120.200 -0.256 0.000 2.273 133 E HA -0.275 4.075 4.350 0.000 0.000 0.198 133 E C 1.336 177.225 176.600 -1.185 0.000 1.002 133 E CA 1.583 57.612 56.400 -0.619 0.000 0.828 133 E CB -0.943 28.242 29.700 -0.858 0.000 0.747 133 E HN 0.395 nan 8.360 nan 0.000 0.491 134 D N 1.081 120.964 120.400 -0.862 0.000 2.190 134 D HA -0.152 4.488 4.640 0.000 0.000 0.200 134 D C 2.022 177.809 176.300 -0.856 0.000 0.992 134 D CA 0.904 54.511 54.000 -0.655 0.000 0.854 134 D CB -0.325 40.435 40.800 -0.067 0.000 0.936 134 D HN 0.254 nan 8.370 nan 0.000 0.462 135 L N -0.266 120.209 121.223 -1.247 0.000 2.012 135 L HA -0.180 4.160 4.340 0.000 0.000 0.210 135 L C 1.874 177.999 176.870 -1.241 0.000 1.073 135 L CA 1.619 55.416 54.840 -1.738 0.000 0.748 135 L CB -0.539 40.393 42.059 -1.879 0.000 0.891 135 L HN -0.102 nan 8.230 nan 0.000 0.431 136 F N -1.766 117.730 119.950 -0.757 0.000 2.325 136 F HA -0.116 4.411 4.527 0.000 0.000 0.299 136 F C 2.063 177.711 175.800 -0.253 0.000 1.090 136 F CA 0.656 58.361 58.000 -0.493 0.000 1.392 136 F CB -0.977 37.809 39.000 -0.356 0.000 1.053 136 F HN 0.078 nan 8.300 nan 0.000 0.521 137 Y N -1.244 118.906 120.300 -0.248 0.000 2.207 137 Y HA -0.271 4.279 4.550 0.000 0.000 0.287 137 Y C 2.430 178.272 175.900 -0.097 0.000 1.156 137 Y CA 0.713 58.715 58.100 -0.162 0.000 1.182 137 Y CB -1.566 36.790 38.460 -0.174 0.000 0.979 137 Y HN 0.193 nan 8.280 nan 0.000 0.521 138 Y N -0.066 120.132 120.300 -0.169 0.000 2.201 138 Y HA -0.032 4.518 4.550 0.000 0.000 0.292 138 Y C 2.031 177.835 175.900 -0.160 0.000 1.119 138 Y CA 1.082 59.082 58.100 -0.167 0.000 1.127 138 Y CB -0.734 37.557 38.460 -0.282 0.000 1.019 138 Y HN 0.002 nan 8.280 nan 0.000 0.514 139 L N 0.031 120.942 121.223 -0.520 0.000 2.156 139 L HA 0.076 4.416 4.340 0.000 0.000 0.208 139 L C 1.543 178.256 176.870 -0.262 0.000 1.095 139 L CA 0.554 55.070 54.840 -0.540 0.000 0.770 139 L CB -0.910 40.890 42.059 -0.431 0.000 0.914 139 L HN 0.298 nan 8.230 nan 0.000 0.439 140 G N -0.820 107.911 108.800 -0.116 0.000 2.477 140 G HA2 0.417 4.377 3.960 0.000 0.000 0.304 140 G HA3 0.417 4.377 3.960 0.000 0.000 0.304 140 G C -0.721 174.183 174.900 0.007 0.000 1.175 140 G CA -0.211 44.887 45.100 -0.003 0.000 0.907 140 G HN -0.110 nan 8.290 nan 0.000 0.509 141 T N 1.572 116.146 114.554 0.033 0.000 2.794 141 T HA 0.272 4.622 4.350 0.000 0.000 0.280 141 T C 0.195 174.930 174.700 0.058 0.000 0.987 141 T CA -0.574 61.544 62.100 0.030 0.000 0.993 141 T CB 0.867 69.747 68.868 0.020 0.000 0.939 141 T HN 0.423 nan 8.240 nan 0.000 0.449 142 N N 2.105 120.835 118.700 0.051 0.000 2.407 142 N HA 0.353 5.093 4.740 0.000 0.000 0.250 142 N C -0.383 175.174 175.510 0.078 0.000 1.236 142 N CA 0.032 53.123 53.050 0.070 0.000 0.879 142 N CB 0.405 38.922 38.487 0.050 0.000 1.088 142 N HN 0.788 nan 8.380 nan 0.000 0.450 143 A N 1.245 124.131 122.820 0.110 0.000 2.330 143 A HA 0.432 4.752 4.320 0.000 0.000 0.313 143 A C 1.012 178.704 177.584 0.180 0.000 1.124 143 A CA -0.665 51.434 52.037 0.103 0.000 0.774 143 A CB 0.798 19.842 19.000 0.073 0.000 1.198 143 A HN 0.583 nan 8.150 nan 0.000 0.465 144 T N 0.722 115.327 114.554 0.084 0.000 2.777 144 T HA -0.052 4.298 4.350 0.000 0.000 0.266 144 T C 0.546 175.249 174.700 0.005 0.000 1.040 144 T CA 1.618 63.726 62.100 0.013 0.000 1.141 144 T CB -0.329 68.514 68.868 -0.041 0.000 0.868 144 T HN 0.898 nan 8.240 nan 0.000 0.444 145 D N 0.980 121.382 120.400 0.004 0.000 2.886 145 D HA -0.144 4.496 4.640 0.000 0.000 0.221 145 D C 0.842 177.060 176.300 -0.137 0.000 1.227 145 D CA 0.531 54.506 54.000 -0.041 0.000 0.746 145 D CB -1.060 39.726 40.800 -0.023 0.000 0.935 145 D HN 0.270 nan 8.370 nan 0.000 0.399 146 T N -0.294 114.201 114.554 -0.098 0.000 2.720 146 T HA -0.170 4.180 4.350 0.000 0.000 0.268 146 T C 1.872 176.538 174.700 -0.057 0.000 1.037 146 T CA 2.140 64.177 62.100 -0.104 0.000 1.144 146 T CB -0.189 68.653 68.868 -0.042 0.000 0.864 146 T HN 0.592 nan 8.240 nan 0.000 0.444 147 T N -0.859 113.692 114.554 -0.005 0.000 3.148 147 T HA -0.024 4.326 4.350 0.000 0.000 0.253 147 T C 0.487 175.302 174.700 0.192 0.000 1.134 147 T CA 0.252 62.408 62.100 0.094 0.000 1.051 147 T CB -0.580 68.305 68.868 0.029 0.000 0.959 147 T HN 0.661 nan 8.240 nan 0.000 0.525 148 H N -0.086 118.986 119.070 0.003 0.000 2.899 148 H HA -0.139 4.417 4.556 0.000 0.000 0.282 148 H C 0.357 175.622 175.328 -0.104 0.000 1.198 148 H CA 0.803 56.855 56.048 0.007 0.000 1.140 148 H CB -2.353 27.443 29.762 0.058 0.000 1.317 148 H HN 0.501 nan 8.280 nan 0.000 0.375 149 T N 0.961 115.478 114.554 -0.060 0.000 2.940 149 T HA 0.066 4.416 4.350 0.000 0.000 0.309 149 T C -0.975 173.549 174.700 -0.294 0.000 1.056 149 T CA -0.900 61.079 62.100 -0.201 0.000 1.137 149 T CB 1.036 69.805 68.868 -0.166 0.000 0.976 149 T HN 0.101 nan 8.240 nan 0.000 0.547 150 P HA -0.035 nan 4.420 nan 0.000 0.216 150 P C -0.641 176.594 177.300 -0.108 0.000 1.153 150 P CA 1.405 64.186 63.100 -0.532 0.000 0.858 150 P CB -0.025 31.302 31.700 -0.621 0.000 0.789 151 Y N -4.476 115.746 120.300 -0.129 0.000 2.638 151 Y HA 0.512 5.062 4.550 0.000 0.000 0.335 151 Y C -0.909 174.961 175.900 -0.051 0.000 1.155 151 Y CA -2.459 55.599 58.100 -0.070 0.000 1.046 151 Y CB 0.197 38.629 38.460 -0.048 0.000 1.303 151 Y HN -0.377 nan 8.280 nan 0.000 0.460 152 I N 3.453 124.157 120.570 0.224 0.000 2.452 152 I HA 0.273 4.443 4.170 0.000 0.000 0.287 152 I C -1.917 174.318 176.117 0.195 0.000 1.079 152 I CA -2.091 59.281 61.300 0.120 0.000 1.387 152 I CB -0.287 37.770 38.000 0.093 0.000 1.404 152 I HN 0.603 nan 8.210 nan 0.000 0.522 160 S N 2.762 118.448 115.700 -0.022 0.000 2.562 160 S HA 0.306 4.776 4.470 0.000 0.000 0.281 160 S C 0.459 175.034 174.600 -0.042 0.000 1.333 160 S CA 0.213 58.395 58.200 -0.030 0.000 1.052 160 S CB 0.440 63.624 63.200 -0.026 0.000 0.884 160 S HN 0.741 nan 8.310 nan 0.000 0.506 161 T N 4.440 118.962 114.554 -0.053 0.000 2.905 161 T HA 0.016 4.366 4.350 0.000 0.000 0.299 161 T C 0.475 175.139 174.700 -0.059 0.000 1.024 161 T CA 0.414 62.472 62.100 -0.070 0.000 1.151 161 T CB 0.026 68.846 68.868 -0.080 0.000 0.987 161 T HN 0.626 nan 8.240 nan 0.000 0.535 162 T N 3.812 118.328 114.554 -0.063 0.000 2.930 162 T HA 0.482 4.832 4.350 0.000 0.000 0.306 162 T C 1.008 175.691 174.700 -0.029 0.000 1.045 162 T CA 0.583 62.662 62.100 -0.034 0.000 1.134 162 T CB 0.345 69.205 68.868 -0.015 0.000 0.961 162 T HN 1.086 nan 8.240 nan 0.000 0.545 163 G N 3.938 112.731 108.800 -0.011 0.000 2.548 163 G HA2 -0.094 3.866 3.960 0.000 0.000 0.208 163 G HA3 -0.094 3.866 3.960 0.000 0.000 0.208 163 G C -2.772 172.094 174.900 -0.056 0.000 1.308 163 G CA -0.910 44.177 45.100 -0.022 0.000 0.924 163 G HN 0.733 nan 8.290 nan 0.000 0.540 164 P HA 0.296 nan 4.420 nan 0.000 0.266 164 P C -0.153 177.113 177.300 -0.057 0.000 1.195 164 P CA 0.632 63.682 63.100 -0.083 0.000 0.768 164 P CB 0.419 32.060 31.700 -0.098 0.000 0.838 165 D N 0.737 121.109 120.400 -0.046 0.000 2.380 165 D HA -0.037 4.604 4.640 0.000 0.000 0.254 165 D C 1.307 177.591 176.300 -0.028 0.000 1.288 165 D CA -0.305 53.674 54.000 -0.035 0.000 1.008 165 D CB -0.348 40.435 40.800 -0.029 0.000 1.099 165 D HN 0.295 nan 8.370 nan 0.000 0.537 166 S N -0.290 115.397 115.700 -0.023 0.000 2.359 166 S HA -0.239 4.232 4.470 0.000 0.000 0.224 166 S C 1.928 176.522 174.600 -0.009 0.000 1.035 166 S CA 1.438 59.629 58.200 -0.016 0.000 1.018 166 S CB -1.091 62.101 63.200 -0.014 0.000 0.876 166 S HN 0.506 nan 8.310 nan 0.000 0.448 167 S N 2.069 117.764 115.700 -0.008 0.000 2.369 167 S HA -0.164 4.306 4.470 0.000 0.000 0.225 167 S C 2.143 176.744 174.600 0.002 0.000 1.043 167 S CA 1.989 60.188 58.200 -0.002 0.000 1.074 167 S CB -1.413 61.786 63.200 -0.001 0.000 0.962 167 S HN 0.725 nan 8.310 nan 0.000 0.433 168 T N 2.098 116.652 114.554 -0.001 0.000 2.770 168 T HA 0.124 4.474 4.350 0.000 0.000 0.263 168 T C 1.761 176.466 174.700 0.009 0.000 1.039 168 T CA 0.887 62.995 62.100 0.013 0.000 1.142 168 T CB -0.425 68.442 68.868 -0.002 0.000 0.868 168 T HN 0.279 nan 8.240 nan 0.000 0.435 169 I N 1.345 121.905 120.570 -0.017 0.000 2.657 169 I HA -0.128 4.043 4.170 0.000 0.000 0.261 169 I C 1.082 177.187 176.117 -0.020 0.000 1.212 169 I CA 0.832 62.113 61.300 -0.031 0.000 1.453 169 I CB 0.026 38.000 38.000 -0.043 0.000 1.092 169 I HN 0.090 nan 8.210 nan 0.000 0.452 170 S N -0.664 115.032 115.700 -0.007 0.000 2.743 170 S HA 0.073 4.543 4.470 0.000 0.000 0.230 170 S C 0.994 175.586 174.600 -0.014 0.000 0.950 170 S CA 0.268 58.466 58.200 -0.003 0.000 0.976 170 S CB 0.120 63.325 63.200 0.008 0.000 0.779 170 S HN 0.384 nan 8.310 nan 0.000 0.487 171 T N 0.863 115.406 114.554 -0.018 0.000 3.253 171 T HA 0.341 4.692 4.350 0.000 0.000 0.299 171 T C 0.501 175.187 174.700 -0.024 0.000 0.927 171 T CA -0.107 61.984 62.100 -0.015 0.000 0.926 171 T CB 0.098 68.978 68.868 0.021 0.000 1.183 171 T HN 0.237 nan 8.240 nan 0.000 0.557 172 L N 1.262 122.461 121.223 -0.041 0.000 3.014 172 L HA 0.283 4.624 4.340 0.000 0.000 0.263 172 L C 2.107 178.893 176.870 -0.140 0.000 1.207 172 L CA -0.130 54.721 54.840 0.019 0.000 1.017 172 L CB 0.161 42.245 42.059 0.042 0.000 1.360 172 L HN 0.167 nan 8.230 nan 0.000 0.560 173 Q N -0.322 119.299 119.800 -0.299 0.000 2.181 173 Q HA -0.151 4.189 4.340 0.000 0.000 0.205 173 Q C 1.873 177.663 176.000 -0.351 0.000 0.980 173 Q CA 1.540 56.991 55.803 -0.586 0.000 0.862 173 Q CB -0.371 28.071 28.738 -0.494 0.000 0.905 173 Q HN 0.379 nan 8.270 nan 0.000 0.429 174 S N 0.653 116.172 115.700 -0.301 0.000 2.447 174 S HA -0.018 4.452 4.470 0.000 0.000 0.233 174 S C 0.978 175.320 174.600 -0.431 0.000 1.006 174 S CA 0.672 58.658 58.200 -0.356 0.000 0.957 174 S CB -0.119 62.809 63.200 -0.453 0.000 0.773 174 S HN 0.312 nan 8.310 nan 0.000 0.507 175 F N 1.436 121.277 119.950 -0.182 0.000 2.731 175 F HA 0.225 4.752 4.527 0.000 0.000 0.304 175 F C 0.819 176.591 175.800 -0.048 0.000 1.133 175 F CA -0.310 57.571 58.000 -0.198 0.000 1.380 175 F CB -0.496 38.282 39.000 -0.370 0.000 1.079 175 F HN 0.018 nan 8.300 nan 0.000 0.550 176 D N 0.537 121.031 120.400 0.156 0.000 2.800 176 D HA -0.176 4.464 4.640 0.000 0.000 0.232 176 D C -1.036 175.538 176.300 0.456 0.000 1.137 176 D CA 0.309 54.534 54.000 0.374 0.000 0.718 176 D CB -1.055 40.133 40.800 0.647 0.000 1.084 176 D HN 0.037 nan 8.370 nan 0.000 0.432 177 V N 1.699 121.661 119.914 0.080 0.000 2.483 177 V HA 0.524 4.644 4.120 0.000 0.000 0.297 177 V C -0.370 175.605 176.094 -0.198 0.000 1.027 177 V CA -0.690 61.691 62.300 0.136 0.000 0.855 177 V CB 1.504 33.360 31.823 0.056 0.000 0.995 177 V HN 0.085 nan 8.190 nan 0.000 0.424 178 Y N 2.493 122.853 120.300 0.101 0.000 2.350 178 Y HA 0.725 5.275 4.550 0.000 0.000 0.338 178 Y C 0.585 176.506 175.900 0.035 0.000 0.961 178 Y CA -0.623 57.512 58.100 0.058 0.000 1.100 178 Y CB 1.864 40.355 38.460 0.051 0.000 1.179 178 Y HN 0.743 nan 8.280 nan 0.000 0.454 179 A N 2.572 125.470 122.820 0.129 0.000 2.445 179 A HA 0.444 4.764 4.320 0.000 0.000 0.242 179 A C 0.030 177.656 177.584 0.070 0.000 1.075 179 A CA -0.349 51.734 52.037 0.077 0.000 0.777 179 A CB 0.216 19.243 19.000 0.044 0.000 1.013 179 A HN 0.698 nan 8.150 nan 0.000 0.493 180 E N 2.928 123.147 120.200 0.031 0.000 3.651 180 E HA 0.217 4.567 4.350 0.000 0.000 0.220 180 E C 0.234 176.867 176.600 0.054 0.000 1.222 180 E CA -0.058 56.356 56.400 0.024 0.000 1.114 180 E CB 0.583 30.252 29.700 -0.051 0.000 1.278 180 E HN 0.669 nan 8.360 nan 0.000 0.412 181 L N 0.067 121.318 121.223 0.046 0.000 2.291 181 L HA -0.094 4.246 4.340 0.000 0.000 0.214 181 L C 2.179 179.073 176.870 0.041 0.000 1.120 181 L CA 1.011 55.873 54.840 0.037 0.000 0.799 181 L CB -0.375 41.694 42.059 0.017 0.000 0.925 181 L HN 0.178 nan 8.230 nan 0.000 0.446 182 S N -0.234 115.498 115.700 0.053 0.000 2.481 182 S HA -0.131 4.339 4.470 0.000 0.000 0.231 182 S C 0.710 175.349 174.600 0.066 0.000 0.996 182 S CA -0.145 58.080 58.200 0.043 0.000 0.942 182 S CB -0.638 62.586 63.200 0.039 0.000 0.768 182 S HN 0.259 nan 8.310 nan 0.000 0.520 183 F N 3.590 123.504 119.950 -0.058 0.000 2.543 183 F HA 0.331 4.858 4.527 0.000 0.000 0.375 183 F C -0.061 175.671 175.800 -0.113 0.000 1.075 183 F CA 0.210 58.165 58.000 -0.075 0.000 1.225 183 F CB 0.477 39.429 39.000 -0.079 0.000 1.099 183 F HN -0.075 nan 8.300 nan 0.000 0.561 184 T N 8.480 122.663 114.554 -0.619 0.000 2.770 184 T HA 0.300 4.650 4.350 0.000 0.000 0.297 184 T C -2.533 171.653 174.700 -0.856 0.000 0.997 184 T CA -1.336 60.435 62.100 -0.547 0.000 0.949 184 T CB 0.980 69.653 68.868 -0.324 0.000 0.941 184 T HN 0.322 nan 8.240 nan 0.000 0.457 185 P HA 0.107 nan 4.420 nan 0.000 0.264 185 P C 0.198 177.229 177.300 -0.449 0.000 1.193 185 P CA -0.428 62.130 63.100 -0.904 0.000 0.763 185 P CB 0.438 31.180 31.700 -1.597 0.000 0.810 186 R N 1.156 121.610 120.500 -0.077 0.000 2.679 186 R HA 0.381 4.721 4.340 0.000 0.000 0.269 186 R C -0.041 176.360 176.300 0.168 0.000 1.076 186 R CA -0.242 55.879 56.100 0.034 0.000 1.160 186 R CB -0.403 29.933 30.300 0.060 0.000 1.054 186 R HN 0.446 nan 8.270 nan 0.000 0.507 187 T N -2.600 111.996 114.554 0.070 0.000 3.339 187 T HA 0.071 4.421 4.350 0.000 0.000 0.292 187 T C -0.377 174.353 174.700 0.050 0.000 1.012 187 T CA -0.590 61.558 62.100 0.081 0.000 0.937 187 T CB -0.093 68.790 68.868 0.024 0.000 1.164 187 T HN 0.762 nan 8.240 nan 0.000 0.509 188 D N 0.134 120.558 120.400 0.040 0.000 2.755 188 D HA 0.122 4.762 4.640 0.000 0.000 0.257 188 D C -0.152 176.147 176.300 -0.002 0.000 1.291 188 D CA -0.410 53.597 54.000 0.012 0.000 0.836 188 D CB -0.295 40.505 40.800 -0.001 0.000 1.059 188 D HN 0.114 nan 8.370 nan 0.000 0.486 189 T N 0.105 114.662 114.554 0.004 0.000 2.916 189 T HA 0.359 4.709 4.350 0.000 0.000 0.303 189 T C 0.179 174.861 174.700 -0.030 0.000 1.025 189 T CA -0.139 61.938 62.100 -0.039 0.000 1.142 189 T CB 1.616 70.451 68.868 -0.055 0.000 0.947 189 T HN 0.016 nan 8.240 nan 0.000 0.544 190 V N 4.119 124.007 119.914 -0.042 0.000 2.733 190 V HA 0.348 4.468 4.120 0.000 0.000 0.306 190 V C -0.000 176.081 176.094 -0.022 0.000 1.084 190 V CA -1.288 60.996 62.300 -0.026 0.000 0.905 190 V CB 1.795 33.605 31.823 -0.021 0.000 1.010 190 V HN 0.945 nan 8.190 nan 0.000 0.424 191 N N 3.248 121.941 118.700 -0.012 0.000 2.710 191 N HA -0.219 4.521 4.740 0.000 0.000 0.249 191 N C 1.167 176.699 175.510 0.038 0.000 1.059 191 N CA 1.731 54.783 53.050 0.003 0.000 0.720 191 N CB -0.983 37.506 38.487 0.002 0.000 0.983 191 N HN 1.737 nan 8.380 nan 0.000 0.544 192 G N -2.320 106.481 108.800 0.002 0.000 2.148 192 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 192 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 192 G C 0.114 174.940 174.900 -0.124 0.000 0.981 192 G CA 1.042 46.141 45.100 -0.001 0.000 0.670 192 G HN 0.914 nan 8.290 nan 0.000 0.528 193 T N -1.325 113.142 114.554 -0.145 0.000 2.868 193 T HA 0.906 5.256 4.350 0.000 0.000 0.306 193 T C -0.832 173.743 174.700 -0.208 0.000 1.224 193 T CA 0.732 62.659 62.100 -0.289 0.000 1.012 193 T CB 1.607 70.338 68.868 -0.228 0.000 1.221 193 T HN 1.941 nan 8.240 nan 0.000 0.499 194 A N 3.505 126.176 122.820 -0.249 0.000 2.605 194 A HA 0.866 5.186 4.320 0.000 0.000 0.294 194 A C -3.097 174.401 177.584 -0.143 0.000 1.062 194 A CA -1.319 50.631 52.037 -0.144 0.000 0.682 194 A CB 1.469 20.416 19.000 -0.088 0.000 1.278 194 A HN 0.602 nan 8.150 nan 0.000 0.410 195 P HA 0.451 nan 4.420 nan 0.000 0.286 195 P C 0.262 177.531 177.300 -0.051 0.000 1.293 195 P CA 0.144 63.215 63.100 -0.048 0.000 0.770 195 P CB 0.563 32.250 31.700 -0.023 0.000 1.206 196 A N -0.227 122.573 122.820 -0.033 0.000 2.406 196 A HA 0.130 4.450 4.320 0.000 0.000 0.243 196 A C 0.865 178.435 177.584 -0.023 0.000 1.082 196 A CA 0.573 52.593 52.037 -0.028 0.000 0.786 196 A CB -1.641 17.346 19.000 -0.020 0.000 1.029 196 A HN 0.795 nan 8.150 nan 0.000 0.495 197 N N -2.017 116.670 118.700 -0.021 0.000 2.965 197 N HA -0.174 4.566 4.740 0.000 0.000 0.232 197 N C 0.234 175.738 175.510 -0.011 0.000 0.913 197 N CA 1.077 54.118 53.050 -0.014 0.000 0.981 197 N CB -1.393 37.089 38.487 -0.009 0.000 1.077 197 N HN 1.111 nan 8.380 nan 0.000 0.589 198 T N -2.225 112.318 114.554 -0.018 0.000 2.828 198 T HA 0.528 4.878 4.350 0.000 0.000 0.290 198 T C 0.362 175.064 174.700 0.003 0.000 1.019 198 T CA -0.573 61.521 62.100 -0.011 0.000 1.031 198 T CB 1.954 70.788 68.868 -0.056 0.000 1.001 198 T HN -0.026 nan 8.240 nan 0.000 0.531 199 V N 2.201 122.134 119.914 0.032 0.000 2.384 199 V HA 0.490 4.610 4.120 0.000 0.000 0.287 199 V C -0.892 175.274 176.094 0.120 0.000 1.020 199 V CA -0.818 61.486 62.300 0.006 0.000 0.850 199 V CB 1.020 32.821 31.823 -0.038 0.000 0.987 199 V HN 0.935 nan 8.190 nan 0.000 0.436 200 W N 6.224 127.376 121.300 -0.247 0.000 2.642 200 W HA 0.334 4.994 4.660 0.000 0.000 0.304 200 W C 0.278 176.681 176.519 -0.194 0.000 1.023 200 W CA -0.431 56.781 57.345 -0.222 0.000 1.290 200 W CB 0.707 30.073 29.460 -0.156 0.000 1.190 200 W HN 0.904 nan 8.180 nan 0.000 0.374 201 H N 1.726 120.224 119.070 -0.953 0.000 3.080 201 H HA -0.181 4.375 4.556 0.000 0.000 0.254 201 H C 1.150 175.959 175.328 -0.866 0.000 1.179 201 H CA 2.030 57.536 56.048 -0.902 0.000 1.144 201 H CB -1.558 27.898 29.762 -0.509 0.000 1.261 201 H HN 0.443 nan 8.280 nan 0.000 0.333 202 T N -2.700 111.292 114.554 -0.937 0.000 3.111 202 T HA 0.545 4.895 4.350 0.000 0.000 0.284 202 T C 0.954 175.168 174.700 -0.809 0.000 0.983 202 T CA 0.417 62.124 62.100 -0.655 0.000 0.900 202 T CB 1.815 70.509 68.868 -0.291 0.000 1.132 202 T HN 0.720 nan 8.240 nan 0.000 0.531 203 G N 0.589 108.561 108.800 -1.379 0.000 2.315 203 G HA2 0.547 4.507 3.960 0.000 0.000 0.294 203 G HA3 0.547 4.507 3.960 0.000 0.000 0.294 203 G C -1.234 173.464 174.900 -0.336 0.000 1.300 203 G CA -0.437 44.272 45.100 -0.652 0.000 0.843 203 G HN 0.555 nan 8.290 nan 0.000 0.527 204 A N -0.507 122.365 122.820 0.087 0.000 2.462 204 A HA 0.595 4.915 4.320 0.000 0.000 0.243 204 A C 0.292 177.952 177.584 0.127 0.000 1.076 204 A CA 0.199 52.363 52.037 0.212 0.000 0.773 204 A CB -0.061 19.039 19.000 0.167 0.000 1.010 204 A HN 0.670 nan 8.150 nan 0.000 0.493 205 N N 0.282 119.101 118.700 0.199 0.000 2.372 205 N HA 0.549 5.289 4.740 0.000 0.000 0.285 205 N C -0.430 175.202 175.510 0.204 0.000 1.008 205 N CA -0.262 52.915 53.050 0.212 0.000 0.880 205 N CB 1.909 40.577 38.487 0.301 0.000 1.239 205 N HN 0.854 nan 8.380 nan 0.000 0.484 206 A N 1.936 124.847 122.820 0.153 0.000 2.293 206 A HA 0.534 4.854 4.320 0.000 0.000 0.302 206 A C -0.238 177.379 177.584 0.055 0.000 1.119 206 A CA -0.542 51.556 52.037 0.101 0.000 0.823 206 A CB 0.326 19.360 19.000 0.056 0.000 1.097 206 A HN 0.545 nan 8.150 nan 0.000 0.491 207 L N 1.278 122.481 121.223 -0.033 0.000 2.483 207 L HA 0.303 4.643 4.340 0.000 0.000 0.276 207 L C 1.281 177.865 176.870 -0.477 0.000 1.213 207 L CA 0.844 55.447 54.840 -0.395 0.000 0.843 207 L CB -0.025 41.862 42.059 -0.286 0.000 1.107 207 L HN 0.797 nan 8.230 nan 0.000 0.487 208 A N 1.871 124.156 122.820 -0.892 0.000 2.567 208 A HA 0.196 4.516 4.320 0.000 0.000 0.240 208 A C 1.179 178.641 177.584 -0.203 0.000 1.053 208 A CA 0.554 52.380 52.037 -0.352 0.000 0.755 208 A CB -0.128 18.775 19.000 -0.162 0.000 0.978 208 A HN 0.910 nan 8.150 nan 0.000 0.507 209 S N 1.486 117.137 115.700 -0.082 0.000 2.528 209 S HA 0.061 4.531 4.470 0.000 0.000 0.219 209 S C 0.649 175.244 174.600 -0.007 0.000 0.985 209 S CA 0.754 58.931 58.200 -0.039 0.000 0.914 209 S CB -0.123 63.069 63.200 -0.014 0.000 0.776 209 S HN 0.658 nan 8.310 nan 0.000 0.526 210 T N 3.004 117.561 114.554 0.006 0.000 2.767 210 T HA 0.708 5.058 4.350 0.000 0.000 0.284 210 T C 0.082 174.814 174.700 0.053 0.000 0.973 210 T CA -0.392 61.726 62.100 0.029 0.000 0.996 210 T CB 1.422 70.309 68.868 0.032 0.000 0.927 210 T HN 0.459 nan 8.240 nan 0.000 0.456 211 A N 2.015 124.873 122.820 0.063 0.000 2.462 211 A HA 0.573 4.893 4.320 0.000 0.000 0.243 211 A C 1.547 179.178 177.584 0.077 0.000 1.076 211 A CA 0.369 52.463 52.037 0.095 0.000 0.773 211 A CB -0.647 18.410 19.000 0.094 0.000 1.010 211 A HN 1.567 nan 8.150 nan 0.000 0.493 212 G N 1.526 110.372 108.800 0.078 0.000 2.217 212 G HA2 -0.180 3.780 3.960 0.000 0.000 0.246 212 G HA3 -0.180 3.780 3.960 0.000 0.000 0.246 212 G C -0.144 174.763 174.900 0.012 0.000 0.990 212 G CA 0.342 45.454 45.100 0.020 0.000 0.627 212 G HN 0.811 nan 8.290 nan 0.000 0.522 213 D N 2.447 122.883 120.400 0.061 0.000 2.256 213 D HA 0.503 5.143 4.640 0.000 0.000 0.250 213 D C -1.685 174.667 176.300 0.086 0.000 1.093 213 D CA -1.310 52.731 54.000 0.068 0.000 0.882 213 D CB 1.634 42.489 40.800 0.092 0.000 1.185 213 D HN 0.194 nan 8.370 nan 0.000 0.437 214 P HA 0.113 nan 4.420 nan 0.000 0.272 214 P C -0.958 176.275 177.300 -0.111 0.000 1.230 214 P CA -0.057 62.917 63.100 -0.211 0.000 0.788 214 P CB 0.390 31.930 31.700 -0.267 0.000 0.949 215 Y N -1.709 118.262 120.300 -0.549 0.000 2.725 215 Y HA 0.752 5.302 4.550 0.000 0.000 0.333 215 Y C -1.683 173.754 175.900 -0.772 0.000 1.242 215 Y CA -1.524 56.309 58.100 -0.445 0.000 1.059 215 Y CB 0.733 39.161 38.460 -0.052 0.000 1.306 215 Y HN 0.132 nan 8.280 nan 0.000 0.454 216 F N 1.129 121.179 119.950 0.167 0.000 2.581 216 F HA 0.716 5.243 4.527 0.000 0.000 0.311 216 F C -1.067 174.988 175.800 0.427 0.000 1.113 216 F CA -0.968 57.066 58.000 0.056 0.000 0.935 216 F CB 2.208 41.027 39.000 -0.303 0.000 1.232 216 F HN 0.362 nan 8.300 nan 0.000 0.445 217 I N 2.540 123.507 120.570 0.662 0.000 2.447 217 I HA 0.613 4.784 4.170 0.000 0.000 0.287 217 I C -0.238 176.112 176.117 0.388 0.000 1.023 217 I CA -0.809 60.832 61.300 0.569 0.000 1.083 217 I CB 1.767 40.088 38.000 0.535 0.000 1.245 217 I HN 0.763 nan 8.210 nan 0.000 0.434 218 A N 4.719 127.522 122.820 -0.028 0.000 2.371 218 A HA 0.283 4.603 4.320 0.000 0.000 0.257 218 A C 0.240 177.771 177.584 -0.087 0.000 1.089 218 A CA -0.337 51.299 52.037 -0.668 0.000 0.794 218 A CB 0.245 18.262 19.000 -1.637 0.000 1.029 218 A HN 0.740 nan 8.150 nan 0.000 0.488 219 N N 0.689 119.345 118.700 -0.074 0.000 2.386 219 N HA 0.217 4.957 4.740 0.000 0.000 0.273 219 N C 1.219 176.737 175.510 0.014 0.000 1.331 219 N CA 1.872 54.982 53.050 0.100 0.000 0.891 219 N CB -0.008 38.550 38.487 0.118 0.000 1.139 219 N HN 1.375 nan 8.380 nan 0.000 0.487 220 G N 2.954 111.777 108.800 0.038 0.000 2.213 220 G HA2 -0.270 3.690 3.960 0.000 0.000 0.236 220 G HA3 -0.270 3.690 3.960 0.000 0.000 0.236 220 G C 0.618 175.378 174.900 -0.233 0.000 0.991 220 G CA 0.226 45.232 45.100 -0.156 0.000 0.629 220 G HN 0.626 nan 8.290 nan 0.000 0.517 221 W N 1.491 122.779 121.300 -0.021 0.000 3.220 221 W HA 0.545 5.205 4.660 0.000 0.000 0.328 221 W C 1.685 178.227 176.519 0.038 0.000 1.205 221 W CA -0.019 57.305 57.345 -0.035 0.000 1.773 221 W CB 0.493 29.877 29.460 -0.127 0.000 1.086 221 W HN 0.501 nan 8.180 nan 0.000 0.622 222 G N 1.353 110.323 108.800 0.283 0.000 2.588 222 G HA2 0.381 4.342 3.960 0.000 0.000 0.281 222 G HA3 0.381 4.342 3.960 0.000 0.000 0.281 222 G C -2.379 172.616 174.900 0.157 0.000 1.236 222 G CA -1.080 44.179 45.100 0.264 0.000 0.969 222 G HN -0.323 nan 8.290 nan 0.000 0.504 223 P HA 0.272 nan 4.420 nan 0.000 0.271 223 P C -0.796 176.493 177.300 -0.019 0.000 1.216 223 P CA 0.065 63.174 63.100 0.015 0.000 0.776 223 P CB 1.109 32.838 31.700 0.049 0.000 0.881 224 K N 1.642 121.931 120.400 -0.184 0.000 2.443 224 K HA 0.597 4.917 4.320 0.000 0.000 0.251 224 K C -1.114 175.281 176.600 -0.341 0.000 0.972 224 K CA -0.590 55.656 56.287 -0.069 0.000 0.833 224 K CB 1.814 34.362 32.500 0.080 0.000 1.317 224 K HN 0.347 nan 8.250 nan 0.000 0.441 225 Y N 0.723 121.101 120.300 0.130 0.000 2.442 225 Y HA 0.399 4.949 4.550 0.000 0.000 0.344 225 Y C -0.974 174.952 175.900 0.042 0.000 0.976 225 Y CA -1.039 57.127 58.100 0.110 0.000 1.040 225 Y CB 1.590 40.073 38.460 0.038 0.000 1.228 225 Y HN 0.324 nan 8.280 nan 0.000 0.451 226 L N 4.643 125.910 121.223 0.073 0.000 2.272 226 L HA 0.483 4.823 4.340 0.000 0.000 0.289 226 L C -0.644 176.179 176.870 -0.079 0.000 1.032 226 L CA -0.209 54.489 54.840 -0.236 0.000 0.810 226 L CB 0.589 42.110 42.059 -0.896 0.000 1.205 226 L HN 0.677 nan 8.230 nan 0.000 0.422 227 N N 2.814 121.498 118.700 -0.027 0.000 2.419 227 N HA 0.229 4.969 4.740 0.000 0.000 0.277 227 N C -0.535 174.982 175.510 0.011 0.000 1.006 227 N CA -0.192 52.859 53.050 0.002 0.000 0.923 227 N CB 1.608 40.116 38.487 0.035 0.000 1.140 227 N HN 0.707 nan 8.380 nan 0.000 0.488 228 S N 2.695 118.376 115.700 -0.033 0.000 2.575 228 S HA 0.106 4.576 4.470 0.000 0.000 0.237 228 S C 1.268 175.715 174.600 -0.256 0.000 0.975 228 S CA -0.337 57.813 58.200 -0.082 0.000 0.960 228 S CB 0.399 63.609 63.200 0.016 0.000 0.822 228 S HN 0.630 nan 8.310 nan 0.000 0.472 229 Q N 0.295 119.880 119.800 -0.359 0.000 2.187 229 Q HA 0.025 4.365 4.340 0.000 0.000 0.199 229 Q C -0.460 175.010 176.000 -0.884 0.000 0.957 229 Q CA 0.951 56.322 55.803 -0.721 0.000 0.857 229 Q CB 0.080 28.164 28.738 -1.090 0.000 0.929 229 Q HN 0.643 nan 8.270 nan 0.000 0.453 230 Y N -0.402 119.820 120.300 -0.130 0.000 2.477 230 Y HA 0.467 5.017 4.550 0.000 0.000 0.340 230 Y C 0.513 176.286 175.900 -0.211 0.000 0.987 230 Y CA -0.298 57.697 58.100 -0.175 0.000 1.127 230 Y CB 0.768 39.154 38.460 -0.124 0.000 1.139 230 Y HN 0.153 nan 8.280 nan 0.000 0.637 231 G N -0.070 108.599 108.800 -0.217 0.000 2.741 231 G HA2 -0.261 3.699 3.960 0.000 0.000 0.222 231 G HA3 -0.261 3.699 3.960 0.000 0.000 0.222 231 G C -1.323 173.439 174.900 -0.230 0.000 1.364 231 G CA -1.025 43.933 45.100 -0.238 0.000 0.866 231 G HN 0.191 nan 8.290 nan 0.000 0.555 232 Y N 1.206 121.475 120.300 -0.052 0.000 2.330 232 Y HA 0.640 5.190 4.550 0.000 0.000 0.336 232 Y C 0.990 176.775 175.900 -0.192 0.000 1.036 232 Y CA -0.277 57.707 58.100 -0.193 0.000 1.125 232 Y CB 1.764 39.995 38.460 -0.383 0.000 1.194 232 Y HN 0.579 nan 8.280 nan 0.000 0.469 233 Q N 3.474 123.317 119.800 0.072 0.000 2.347 233 Q HA 0.608 4.948 4.340 0.000 0.000 0.271 233 Q C -1.367 174.646 176.000 0.021 0.000 1.064 233 Q CA -0.706 55.115 55.803 0.030 0.000 0.800 233 Q CB 2.997 31.759 28.738 0.040 0.000 1.304 233 Q HN 0.613 nan 8.270 nan 0.000 0.438 234 I N 2.282 122.873 120.570 0.035 0.000 2.362 234 I HA 0.373 4.543 4.170 0.000 0.000 0.289 234 I C -0.627 175.505 176.117 0.026 0.000 0.994 234 I CA -0.983 60.355 61.300 0.063 0.000 1.158 234 I CB 1.687 39.791 38.000 0.173 0.000 1.315 234 I HN 0.239 nan 8.210 nan 0.000 0.451 235 V N 5.635 125.576 119.914 0.046 0.000 2.398 235 V HA 0.555 4.675 4.120 0.000 0.000 0.286 235 V C 0.377 176.500 176.094 0.049 0.000 1.026 235 V CA -0.549 61.739 62.300 -0.021 0.000 0.868 235 V CB 1.541 33.327 31.823 -0.062 0.000 0.982 235 V HN 0.822 nan 8.190 nan 0.000 0.443 236 A N 7.607 130.378 122.820 -0.081 0.000 2.394 236 A HA 0.765 5.085 4.320 0.000 0.000 0.333 236 A C -2.646 174.788 177.584 -0.250 0.000 1.397 236 A CA -1.686 50.305 52.037 -0.076 0.000 0.884 236 A CB 0.354 19.304 19.000 -0.083 0.000 1.147 236 A HN 0.609 nan 8.150 nan 0.000 0.505 237 P HA 0.204 nan 4.420 nan 0.000 0.268 237 P C -0.069 177.276 177.300 0.074 0.000 1.205 237 P CA 0.108 63.168 63.100 -0.066 0.000 0.771 237 P CB 0.376 32.108 31.700 0.054 0.000 0.858 238 F N 0.713 120.619 119.950 -0.074 0.000 2.577 238 F HA 0.187 4.714 4.527 0.000 0.000 0.276 238 F C 0.628 176.476 175.800 0.080 0.000 1.032 238 F CA 0.271 58.179 58.000 -0.154 0.000 1.297 238 F CB 0.106 38.641 39.000 -0.774 0.000 1.061 238 F HN -0.032 nan 8.300 nan 0.000 0.680 239 V N 1.056 121.055 119.914 0.142 0.000 2.577 239 V HA 0.494 4.614 4.120 0.000 0.000 0.303 239 V C -0.015 175.995 176.094 -0.141 0.000 1.042 239 V CA -0.571 61.730 62.300 0.003 0.000 0.872 239 V CB 1.638 33.279 31.823 -0.303 0.000 0.998 239 V HN 0.286 nan 8.190 nan 0.000 0.423 240 T N 1.569 116.063 114.554 -0.100 0.000 2.841 240 T HA 0.711 5.061 4.350 0.000 0.000 0.276 240 T C 1.347 175.964 174.700 -0.138 0.000 1.003 240 T CA 0.088 62.111 62.100 -0.128 0.000 0.995 240 T CB 1.857 70.684 68.868 -0.068 0.000 1.260 240 T HN 0.715 nan 8.240 nan 0.000 0.581 241 A N 0.404 123.164 122.820 -0.099 0.000 1.978 241 A HA -0.019 4.301 4.320 0.000 0.000 0.220 241 A C 2.351 179.919 177.584 -0.026 0.000 1.170 241 A CA 2.470 54.468 52.037 -0.065 0.000 0.636 241 A CB -1.961 17.018 19.000 -0.034 0.000 0.810 241 A HN 0.915 nan 8.150 nan 0.000 0.448 242 T N -0.296 114.248 114.554 -0.017 0.000 2.737 242 T HA -0.195 4.155 4.350 0.000 0.000 0.269 242 T C 2.025 176.752 174.700 0.044 0.000 1.040 242 T CA 2.095 64.201 62.100 0.010 0.000 1.142 242 T CB -0.194 68.673 68.868 -0.002 0.000 0.861 242 T HN 0.654 nan 8.240 nan 0.000 0.456 243 Q N 0.112 119.945 119.800 0.054 0.000 2.226 243 Q HA 0.429 4.769 4.340 0.000 0.000 0.199 243 Q C 2.519 178.648 176.000 0.214 0.000 0.945 243 Q CA 0.923 56.833 55.803 0.179 0.000 0.861 243 Q CB -0.386 28.525 28.738 0.288 0.000 0.953 243 Q HN 0.470 nan 8.270 nan 0.000 0.490 244 A N 0.398 123.211 122.820 -0.012 0.000 1.898 244 A HA -0.212 4.108 4.320 0.000 0.000 0.216 244 A C 0.830 178.485 177.584 0.118 0.000 1.181 244 A CA 1.271 53.271 52.037 -0.062 0.000 0.620 244 A CB -0.291 18.488 19.000 -0.370 0.000 0.819 244 A HN 0.424 nan 8.150 nan 0.000 0.442 245 Q N -1.223 118.622 119.800 0.076 0.000 1.795 245 Q HA -0.306 4.034 4.340 0.000 0.000 0.404 245 Q C 0.886 176.942 176.000 0.092 0.000 0.847 245 Q CA 1.491 57.343 55.803 0.083 0.000 0.799 245 Q CB -1.211 27.589 28.738 0.102 0.000 3.822 245 Q HN 0.846 nan 8.270 nan 0.000 0.742 246 D N 0.352 120.813 120.400 0.101 0.000 2.351 246 D HA -0.127 4.513 4.640 0.000 0.000 0.216 246 D C 1.517 177.893 176.300 0.127 0.000 0.968 246 D CA 1.829 55.887 54.000 0.098 0.000 0.899 246 D CB -0.522 40.327 40.800 0.083 0.000 0.907 246 D HN 0.673 nan 8.370 nan 0.000 0.514 247 T N -1.956 112.706 114.554 0.178 0.000 3.051 247 T HA -0.191 4.159 4.350 0.000 0.000 0.269 247 T C 0.957 175.828 174.700 0.285 0.000 1.127 247 T CA 0.518 62.760 62.100 0.238 0.000 1.107 247 T CB -0.653 68.422 68.868 0.345 0.000 0.898 247 T HN 0.143 nan 8.240 nan 0.000 0.517 248 N N 1.438 120.256 118.700 0.197 0.000 2.671 248 N HA -0.184 4.556 4.740 0.000 0.000 0.261 248 N C -0.639 175.006 175.510 0.225 0.000 1.053 248 N CA 1.021 54.162 53.050 0.151 0.000 0.732 248 N CB -1.970 36.594 38.487 0.129 0.000 0.887 248 N HN 0.962 nan 8.380 nan 0.000 0.546 249 Y N -2.462 117.826 120.300 -0.020 0.000 2.705 249 Y HA 0.796 5.346 4.550 0.000 0.000 0.332 249 Y C -0.379 175.467 175.900 -0.089 0.000 1.221 249 Y CA -0.490 57.577 58.100 -0.055 0.000 1.059 249 Y CB 0.538 38.952 38.460 -0.077 0.000 1.298 249 Y HN 0.186 nan 8.280 nan 0.000 0.459 250 T N 0.439 114.924 114.554 -0.116 0.000 2.906 250 T HA 0.770 5.121 4.350 0.000 0.000 0.295 250 T C -1.794 172.848 174.700 -0.098 0.000 1.075 250 T CA -0.659 61.312 62.100 -0.216 0.000 1.005 250 T CB 2.059 70.861 68.868 -0.109 0.000 1.136 250 T HN 1.044 nan 8.240 nan 0.000 0.498 251 L N 1.485 122.643 121.223 -0.109 0.000 2.472 251 L HA 0.830 5.170 4.340 0.000 0.000 0.260 251 L C -0.891 175.901 176.870 -0.129 0.000 0.963 251 L CA 0.187 54.994 54.840 -0.055 0.000 0.829 251 L CB 2.157 44.257 42.059 0.068 0.000 1.348 251 L HN 1.330 nan 8.230 nan 0.000 0.408 252 S N 0.386 115.929 115.700 -0.261 0.000 2.636 252 S HA 0.739 5.209 4.470 0.000 0.000 0.266 252 S C -0.786 173.392 174.600 -0.703 0.000 1.147 252 S CA -0.271 57.546 58.200 -0.638 0.000 0.815 252 S CB 1.215 64.206 63.200 -0.348 0.000 1.119 252 S HN 0.914 nan 8.310 nan 0.000 0.470 253 T N -0.659 113.391 114.554 -0.840 0.000 2.929 253 T HA 0.777 5.127 4.350 0.000 0.000 0.284 253 T C -0.353 174.166 174.700 -0.301 0.000 1.014 253 T CA -0.783 61.066 62.100 -0.418 0.000 1.051 253 T CB 0.445 69.162 68.868 -0.251 0.000 1.028 253 T HN 0.661 nan 8.240 nan 0.000 0.485 254 I N 2.088 122.501 120.570 -0.262 0.000 2.410 254 I HA 0.343 4.513 4.170 0.000 0.000 0.286 254 I C -0.011 175.971 176.117 -0.225 0.000 1.009 254 I CA -0.758 60.387 61.300 -0.259 0.000 1.111 254 I CB 2.010 39.781 38.000 -0.382 0.000 1.262 254 I HN 0.636 nan 8.210 nan 0.000 0.443 255 S N 7.337 122.938 115.700 -0.165 0.000 2.578 255 S HA 0.744 5.214 4.470 0.000 0.000 0.283 255 S C -0.352 174.127 174.600 -0.202 0.000 1.195 255 S CA -0.645 57.395 58.200 -0.267 0.000 1.050 255 S CB 1.380 64.501 63.200 -0.131 0.000 1.012 255 S HN 0.466 nan 8.310 nan 0.000 0.511 256 M N 2.161 121.577 119.600 -0.308 0.000 2.386 256 M HA 0.352 4.832 4.480 0.000 0.000 0.293 256 M C -0.001 176.253 176.300 -0.076 0.000 1.120 256 M CA -0.627 54.594 55.300 -0.132 0.000 0.909 256 M CB 2.297 34.852 32.600 -0.075 0.000 1.661 256 M HN 0.711 nan 8.290 nan 0.000 0.452 257 S N 0.772 116.321 115.700 -0.251 0.000 2.641 257 S HA 0.525 4.995 4.470 0.000 0.000 0.261 257 S C 0.395 175.039 174.600 0.073 0.000 1.257 257 S CA -0.376 57.639 58.200 -0.308 0.000 0.983 257 S CB 0.628 63.309 63.200 -0.865 0.000 0.990 257 S HN 0.764 nan 8.310 nan 0.000 0.572 258 T N -1.102 113.610 114.554 0.263 0.000 2.766 258 T HA 0.370 4.720 4.350 0.000 0.000 0.295 258 T C 0.025 174.793 174.700 0.115 0.000 1.024 258 T CA -0.552 61.690 62.100 0.236 0.000 1.018 258 T CB -0.075 68.982 68.868 0.315 0.000 1.002 258 T HN 0.624 nan 8.240 nan 0.000 0.532 259 T N 3.379 117.923 114.554 -0.018 0.000 2.744 259 T HA 0.451 4.801 4.350 0.000 0.000 0.291 259 T C -2.289 172.218 174.700 -0.321 0.000 0.957 259 T CA -0.806 61.177 62.100 -0.195 0.000 1.002 259 T CB 0.734 69.485 68.868 -0.195 0.000 0.919 259 T HN 0.516 nan 8.240 nan 0.000 0.468 260 P HA 0.081 nan 4.420 nan 0.000 0.268 260 P C 0.882 177.939 177.300 -0.406 0.000 1.208 260 P CA -0.239 62.456 63.100 -0.676 0.000 0.777 260 P CB 0.480 31.498 31.700 -1.137 0.000 0.875 261 S N -0.326 115.198 115.700 -0.294 0.000 2.507 261 S HA -0.128 4.342 4.470 0.000 0.000 0.235 261 S C 1.330 175.802 174.600 -0.212 0.000 0.988 261 S CA 1.409 59.479 58.200 -0.217 0.000 0.944 261 S CB -1.350 61.762 63.200 -0.147 0.000 0.762 261 S HN 0.613 nan 8.310 nan 0.000 0.526 262 T N -1.103 113.300 114.554 -0.251 0.000 3.107 262 T HA 0.348 4.698 4.350 0.000 0.000 0.249 262 T C 0.332 174.899 174.700 -0.222 0.000 1.096 262 T CA -0.257 61.714 62.100 -0.215 0.000 1.012 262 T CB -0.153 68.585 68.868 -0.217 0.000 0.977 262 T HN 0.189 nan 8.240 nan 0.000 0.527 263 V N 2.216 121.974 119.914 -0.260 0.000 2.417 263 V HA 0.361 4.481 4.120 0.000 0.000 0.291 263 V C 0.147 176.122 176.094 -0.199 0.000 1.024 263 V CA -0.797 61.367 62.300 -0.227 0.000 0.861 263 V CB 1.593 33.254 31.823 -0.271 0.000 0.985 263 V HN 0.309 nan 8.190 nan 0.000 0.436 264 T N 4.633 119.089 114.554 -0.163 0.000 2.779 264 T HA 0.206 4.556 4.350 0.000 0.000 0.296 264 T C 0.192 174.776 174.700 -0.192 0.000 0.938 264 T CA -0.112 61.885 62.100 -0.171 0.000 1.119 264 T CB 0.804 69.579 68.868 -0.154 0.000 0.891 264 T HN 0.397 nan 8.240 nan 0.000 0.526 265 V N 8.666 128.445 119.914 -0.224 0.000 2.475 265 V HA 0.083 4.203 4.120 0.000 0.000 0.292 265 V C -1.381 174.507 176.094 -0.343 0.000 1.003 265 V CA -1.220 60.927 62.300 -0.255 0.000 1.120 265 V CB -0.350 31.352 31.823 -0.201 0.000 0.937 265 V HN 0.746 nan 8.190 nan 0.000 0.476 266 P HA 0.157 nan 4.420 nan 0.000 0.271 266 P C -0.263 176.559 177.300 -0.796 0.000 1.218 266 P CA -0.158 62.448 63.100 -0.823 0.000 0.780 266 P CB 0.487 31.264 31.700 -1.539 0.000 0.901 267 T N 2.810 116.928 114.554 -0.726 0.000 2.767 267 T HA 0.312 4.662 4.350 0.000 0.000 0.288 267 T C -0.452 173.790 174.700 -0.763 0.000 0.963 267 T CA -0.003 61.752 62.100 -0.575 0.000 1.019 267 T CB 0.171 68.836 68.868 -0.338 0.000 0.923 267 T HN 0.321 nan 8.240 nan 0.000 0.468 268 W N 1.404 122.345 121.300 -0.599 0.000 2.578 268 W HA 0.669 5.329 4.660 0.000 0.000 0.353 268 W C 0.478 176.666 176.519 -0.551 0.000 1.088 268 W CA -0.694 56.231 57.345 -0.699 0.000 1.235 268 W CB 1.419 30.324 29.460 -0.925 0.000 1.362 268 W HN 0.464 nan 8.180 nan 0.000 0.592 269 S N 1.500 117.039 115.700 -0.269 0.000 2.566 269 S HA 0.706 5.176 4.470 0.000 0.000 0.273 269 S C -1.733 172.639 174.600 -0.380 0.000 1.157 269 S CA -0.660 57.481 58.200 -0.098 0.000 0.938 269 S CB 0.198 63.355 63.200 -0.072 0.000 1.087 269 S HN 0.265 nan 8.310 nan 0.000 0.474 270 F N 3.885 123.980 119.950 0.243 0.000 2.588 270 F HA 0.515 5.042 4.527 0.000 0.000 0.310 270 F C -1.554 174.331 175.800 0.142 0.000 1.082 270 F CA -1.687 56.424 58.000 0.185 0.000 0.929 270 F CB 1.872 40.993 39.000 0.203 0.000 1.254 270 F HN 0.334 nan 8.300 nan 0.000 0.455 271 P HA 0.012 nan 4.420 nan 0.000 0.218 271 P C 0.500 177.911 177.300 0.185 0.000 1.149 271 P CA 0.856 64.072 63.100 0.194 0.000 0.817 271 P CB 0.265 32.061 31.700 0.161 0.000 0.785 272 G N -0.239 108.686 108.800 0.209 0.000 2.412 272 G HA2 0.514 4.474 3.960 0.000 0.000 0.318 272 G HA3 0.514 4.474 3.960 0.000 0.000 0.318 272 G C -0.368 174.620 174.900 0.147 0.000 1.146 272 G CA -0.136 45.064 45.100 0.167 0.000 0.882 272 G HN 0.286 nan 8.290 nan 0.000 0.501 273 A N -0.515 122.375 122.820 0.115 0.000 2.520 273 A HA 0.458 4.778 4.320 0.000 0.000 0.235 273 A C 0.873 178.520 177.584 0.106 0.000 1.065 273 A CA 0.651 52.703 52.037 0.025 0.000 0.764 273 A CB -0.622 18.417 19.000 0.064 0.000 1.002 273 A HN 1.978 nan 8.150 nan 0.000 0.502 274 C N -0.774 118.439 119.300 -0.145 0.000 3.291 274 C HA 1.010 5.470 4.460 0.000 0.000 0.316 274 C C -0.135 174.658 174.990 -0.329 0.000 1.391 274 C CA -0.105 58.783 59.018 -0.217 0.000 1.394 274 C CB 0.981 28.530 27.740 -0.318 0.000 1.744 274 C HN 2.111 nan 8.230 nan 0.000 0.461 275 A N 0.658 123.196 122.820 -0.470 0.000 2.606 275 A HA 1.000 5.320 4.320 0.000 0.000 0.293 275 A C -1.188 176.170 177.584 -0.376 0.000 1.082 275 A CA -0.456 51.359 52.037 -0.369 0.000 0.685 275 A CB 1.302 20.295 19.000 -0.011 0.000 1.284 275 A HN 2.169 nan 8.150 nan 0.000 0.408 276 F N -0.986 118.766 119.950 -0.331 0.000 2.631 276 F HA 0.798 5.325 4.527 0.000 0.000 0.308 276 F C -0.807 174.847 175.800 -0.244 0.000 1.097 276 F CA -0.716 57.117 58.000 -0.279 0.000 0.952 276 F CB 1.814 40.706 39.000 -0.181 0.000 1.307 276 F HN 0.669 nan 8.300 nan 0.000 0.450 277 Q N 2.578 122.370 119.800 -0.013 0.000 2.330 277 Q HA 0.595 4.935 4.340 0.000 0.000 0.269 277 Q C -1.560 174.443 176.000 0.005 0.000 1.022 277 Q CA -0.984 54.752 55.803 -0.110 0.000 0.796 277 Q CB 2.367 30.990 28.738 -0.191 0.000 1.271 277 Q HN 0.822 nan 8.270 nan 0.000 0.450 278 V N 4.718 124.640 119.914 0.012 0.000 2.585 278 V HA -0.064 4.056 4.120 0.000 0.000 0.296 278 V C 0.703 176.775 176.094 -0.035 0.000 1.035 278 V CA 0.377 62.689 62.300 0.020 0.000 1.084 278 V CB 1.194 33.029 31.823 0.020 0.000 0.953 278 V HN 0.886 nan 8.190 nan 0.000 0.483 279 Q N 2.664 122.473 119.800 0.016 0.000 2.387 279 Q HA 0.260 4.600 4.340 0.000 0.000 0.212 279 Q C 0.659 176.713 176.000 0.090 0.000 0.925 279 Q CA 0.592 56.440 55.803 0.075 0.000 0.901 279 Q CB 0.784 29.624 28.738 0.170 0.000 1.020 279 Q HN 0.878 nan 8.270 nan 0.000 0.545 280 E N -1.174 119.082 120.200 0.094 0.000 2.366 280 E HA 0.465 4.815 4.350 0.000 0.000 0.278 280 E C -0.544 176.119 176.600 0.105 0.000 0.923 280 E CA 0.050 56.528 56.400 0.131 0.000 0.761 280 E CB 1.620 31.457 29.700 0.228 0.000 1.231 280 E HN 0.198 nan 8.360 nan 0.000 0.443 281 G N 2.660 111.528 108.800 0.113 0.000 2.512 281 G HA2 -0.153 3.807 3.960 0.000 0.000 0.210 281 G HA3 -0.153 3.807 3.960 0.000 0.000 0.210 281 G C -1.092 173.840 174.900 0.054 0.000 1.295 281 G CA -0.442 44.716 45.100 0.097 0.000 0.934 281 G HN 0.570 nan 8.290 nan 0.000 0.554 282 R N -0.962 119.560 120.500 0.037 0.000 2.531 282 R HA 0.551 4.891 4.340 0.000 0.000 0.293 282 R C -1.211 175.086 176.300 -0.004 0.000 1.124 282 R CA -0.706 55.404 56.100 0.018 0.000 0.945 282 R CB 2.302 32.612 30.300 0.017 0.000 1.195 282 R HN 0.518 nan 8.270 nan 0.000 0.433 283 V N 3.652 123.561 119.914 -0.009 0.000 2.448 283 V HA 0.361 4.481 4.120 0.000 0.000 0.295 283 V C -0.007 176.044 176.094 -0.072 0.000 1.025 283 V CA -0.891 61.390 62.300 -0.033 0.000 0.859 283 V CB 2.166 33.995 31.823 0.010 0.000 0.988 283 V HN 0.425 nan 8.190 nan 0.000 0.431 284 V N 5.564 125.307 119.914 -0.285 0.000 2.407 284 V HA 0.481 4.601 4.120 0.000 0.000 0.278 284 V C -0.065 175.925 176.094 -0.173 0.000 1.037 284 V CA -0.404 61.678 62.300 -0.363 0.000 0.900 284 V CB 1.739 33.051 31.823 -0.852 0.000 0.983 284 V HN 0.598 nan 8.190 nan 0.000 0.459 285 V N 5.483 125.404 119.914 0.012 0.000 2.604 285 V HA 0.550 4.670 4.120 0.000 0.000 0.305 285 V C -0.517 175.657 176.094 0.134 0.000 1.043 285 V CA -0.317 62.081 62.300 0.163 0.000 0.888 285 V CB 1.890 33.842 31.823 0.216 0.000 0.995 285 V HN 0.996 nan 8.190 nan 0.000 0.429 286 Q N 5.860 125.787 119.800 0.211 0.000 2.309 286 Q HA 0.616 4.956 4.340 0.000 0.000 0.270 286 Q C -1.718 174.430 176.000 0.247 0.000 1.023 286 Q CA -0.505 55.415 55.803 0.196 0.000 0.758 286 Q CB 1.702 30.550 28.738 0.184 0.000 1.247 286 Q HN 0.786 nan 8.270 nan 0.000 0.455 287 I N 3.654 124.350 120.570 0.211 0.000 2.433 287 I HA 0.502 4.672 4.170 0.000 0.000 0.292 287 I C 1.030 177.312 176.117 0.275 0.000 1.001 287 I CA -0.336 61.096 61.300 0.220 0.000 1.119 287 I CB 1.728 39.755 38.000 0.046 0.000 1.289 287 I HN 0.965 nan 8.210 nan 0.000 0.438 288 G N 4.742 113.696 108.800 0.257 0.000 2.685 288 G HA2 -0.409 3.551 3.960 0.000 0.000 0.329 288 G HA3 -0.409 3.551 3.960 0.000 0.000 0.329 288 G C 0.694 175.717 174.900 0.206 0.000 1.271 288 G CA 1.041 46.281 45.100 0.234 0.000 1.003 288 G HN 0.737 nan 8.290 nan 0.000 0.549 289 D N -0.481 120.030 120.400 0.185 0.000 2.349 289 D HA 0.195 4.835 4.640 0.000 0.000 0.215 289 D C 0.736 177.009 176.300 -0.046 0.000 1.016 289 D CA 0.075 54.085 54.000 0.017 0.000 0.870 289 D CB -0.041 40.693 40.800 -0.111 0.000 0.917 289 D HN 0.363 nan 8.370 nan 0.000 0.524 290 Y N 0.443 120.782 120.300 0.066 0.000 2.300 290 Y HA 0.513 5.063 4.550 0.000 0.000 0.328 290 Y C 1.037 176.973 175.900 0.060 0.000 1.270 290 Y CA -1.054 57.083 58.100 0.062 0.000 1.352 290 Y CB 0.581 39.080 38.460 0.066 0.000 1.286 290 Y HN -0.160 nan 8.280 nan 0.000 0.536 291 A N 1.352 124.298 122.820 0.209 0.000 2.483 291 A HA 0.502 4.822 4.320 0.000 0.000 0.238 291 A C 0.175 177.845 177.584 0.144 0.000 1.070 291 A CA -0.202 51.920 52.037 0.142 0.000 0.770 291 A CB -0.521 18.544 19.000 0.108 0.000 1.008 291 A HN 0.886 nan 8.150 nan 0.000 0.497 292 A N 2.068 124.958 122.820 0.118 0.000 2.511 292 A HA 0.507 4.827 4.320 0.000 0.000 0.242 292 A C 0.562 178.189 177.584 0.072 0.000 1.069 292 A CA 0.641 52.739 52.037 0.101 0.000 0.763 292 A CB -0.231 18.838 19.000 0.115 0.000 1.001 292 A HN 0.891 nan 8.150 nan 0.000 0.498 293 T N 1.825 116.405 114.554 0.044 0.000 2.886 293 T HA 0.416 4.766 4.350 0.000 0.000 0.292 293 T C -0.596 174.101 174.700 -0.005 0.000 1.012 293 T CA -0.458 61.656 62.100 0.024 0.000 0.982 293 T CB 1.403 70.281 68.868 0.017 0.000 1.018 293 T HN 0.753 nan 8.240 nan 0.000 0.451 294 E N 2.604 122.801 120.200 -0.005 0.000 2.197 294 E HA 0.481 4.831 4.350 0.000 0.000 0.281 294 E C -1.168 175.427 176.600 -0.009 0.000 0.995 294 E CA -0.683 55.705 56.400 -0.020 0.000 0.808 294 E CB 0.623 30.315 29.700 -0.012 0.000 1.093 294 E HN 0.267 nan 8.360 nan 0.000 0.394 295 L N 3.308 124.529 121.223 -0.004 0.000 2.322 295 L HA 0.565 4.905 4.340 0.000 0.000 0.279 295 L C 0.660 177.533 176.870 0.004 0.000 1.036 295 L CA 0.000 54.837 54.840 -0.005 0.000 0.807 295 L CB 1.821 43.884 42.059 0.007 0.000 1.226 295 L HN 0.681 nan 8.230 nan 0.000 0.433 296 G N 0.011 108.807 108.800 -0.007 0.000 3.107 296 G HA2 0.505 4.465 3.960 0.000 0.000 0.232 296 G HA3 0.505 4.465 3.960 0.000 0.000 0.232 296 G C -0.963 173.920 174.900 -0.028 0.000 1.339 296 G CA -0.611 44.491 45.100 0.003 0.000 1.033 296 G HN 0.531 nan 8.290 nan 0.000 0.567 297 S N -0.473 115.219 115.700 -0.013 0.000 2.546 297 S HA 0.365 4.835 4.470 0.000 0.000 0.290 297 S C 1.490 175.924 174.600 -0.276 0.000 1.290 297 S CA 0.696 58.855 58.200 -0.070 0.000 1.069 297 S CB 0.676 63.886 63.200 0.018 0.000 0.846 297 S HN 2.180 nan 8.310 nan 0.000 0.495 298 G N 2.347 110.857 108.800 -0.482 0.000 2.257 298 G HA2 -0.256 3.704 3.960 0.000 0.000 0.267 298 G HA3 -0.256 3.704 3.960 0.000 0.000 0.267 298 G C -0.274 174.249 174.900 -0.627 0.000 0.984 298 G CA 0.243 44.747 45.100 -0.994 0.000 0.626 298 G HN 0.703 nan 8.290 nan 0.000 0.540 299 D N 0.152 120.348 120.400 -0.340 0.000 2.399 299 D HA 0.457 5.098 4.640 0.000 0.000 0.241 299 D C 0.438 176.537 176.300 -0.335 0.000 1.133 299 D CA 0.216 54.051 54.000 -0.276 0.000 0.890 299 D CB 1.744 42.453 40.800 -0.152 0.000 1.201 299 D HN 0.203 nan 8.370 nan 0.000 0.432 300 V N 1.043 120.729 119.914 -0.380 0.000 2.540 300 V HA 0.643 4.763 4.120 0.000 0.000 0.302 300 V C 0.016 175.816 176.094 -0.490 0.000 1.035 300 V CA -0.881 61.158 62.300 -0.434 0.000 0.873 300 V CB 1.663 33.261 31.823 -0.375 0.000 0.992 300 V HN 0.683 nan 8.190 nan 0.000 0.428 301 A N 4.614 126.963 122.820 -0.784 0.000 2.330 301 A HA 0.877 5.197 4.320 0.000 0.000 0.327 301 A C -1.245 175.897 177.584 -0.736 0.000 1.155 301 A CA -0.414 51.133 52.037 -0.817 0.000 0.803 301 A CB 1.010 19.314 19.000 -1.159 0.000 1.208 301 A HN 0.831 nan 8.150 nan 0.000 0.477 302 F N 2.615 122.057 119.950 -0.847 0.000 2.493 302 F HA 0.741 5.268 4.527 0.000 0.000 0.329 302 F C -1.179 174.309 175.800 -0.521 0.000 1.126 302 F CA -0.991 56.570 58.000 -0.732 0.000 0.937 302 F CB 1.334 39.699 39.000 -1.059 0.000 1.146 302 F HN 0.368 nan 8.300 nan 0.000 0.442 303 I N 8.159 127.931 120.570 -1.330 0.000 2.411 303 I HA 0.393 4.563 4.170 0.000 0.000 0.284 303 I C -2.368 173.132 176.117 -1.028 0.000 1.012 303 I CA -2.196 58.532 61.300 -0.954 0.000 1.119 303 I CB 1.488 39.003 38.000 -0.807 0.000 1.261 303 I HN 0.431 nan 8.210 nan 0.000 0.448 304 P HA 0.089 nan 4.420 nan 0.000 0.269 304 P C 0.361 177.611 177.300 -0.082 0.000 1.209 304 P CA -0.227 62.737 63.100 -0.226 0.000 0.776 304 P CB 0.504 32.238 31.700 0.056 0.000 0.876 305 G N 1.073 109.882 108.800 0.016 0.000 2.414 305 G HA2 0.309 4.269 3.960 0.000 0.000 0.236 305 G HA3 0.309 4.269 3.960 0.000 0.000 0.236 305 G C 1.039 176.009 174.900 0.116 0.000 1.293 305 G CA 0.286 45.445 45.100 0.098 0.000 0.869 305 G HN 0.875 nan 8.290 nan 0.000 0.556 306 G N -0.047 108.843 108.800 0.150 0.000 2.179 306 G HA2 -0.208 3.752 3.960 0.000 0.000 0.260 306 G HA3 -0.208 3.752 3.960 0.000 0.000 0.260 306 G C 0.306 175.283 174.900 0.130 0.000 0.977 306 G CA 0.371 45.546 45.100 0.125 0.000 0.641 306 G HN 1.254 nan 8.290 nan 0.000 0.533 307 V N 1.204 121.213 119.914 0.159 0.000 2.439 307 V HA 0.431 4.551 4.120 0.000 0.000 0.282 307 V C 0.672 176.925 176.094 0.265 0.000 1.039 307 V CA -0.698 61.705 62.300 0.171 0.000 0.913 307 V CB 1.695 33.600 31.823 0.136 0.000 0.983 307 V HN 0.389 nan 8.190 nan 0.000 0.460 308 E N 3.883 124.208 120.200 0.208 0.000 2.373 308 E HA 0.474 4.824 4.350 0.000 0.000 0.267 308 E C -0.952 175.856 176.600 0.346 0.000 1.032 308 E CA 0.035 56.551 56.400 0.193 0.000 0.889 308 E CB 0.923 30.666 29.700 0.072 0.000 0.984 308 E HN 0.551 nan 8.360 nan 0.000 0.425 309 F N -0.474 119.575 119.950 0.165 0.000 2.686 309 F HA 0.651 5.178 4.527 0.000 0.000 0.311 309 F C -1.276 174.681 175.800 0.262 0.000 1.128 309 F CA -1.269 56.852 58.000 0.202 0.000 0.946 309 F CB 1.251 40.384 39.000 0.222 0.000 1.336 309 F HN 0.083 nan 8.300 nan 0.000 0.457 310 K N 1.115 121.730 120.400 0.359 0.000 2.464 310 K HA 0.603 4.923 4.320 0.000 0.000 0.253 310 K C -1.992 174.880 176.600 0.453 0.000 0.933 310 K CA -0.899 55.529 56.287 0.234 0.000 0.801 310 K CB 2.836 35.402 32.500 0.111 0.000 1.271 310 K HN 0.785 nan 8.250 nan 0.000 0.430 311 Y N -0.293 120.172 120.300 0.275 0.000 2.588 311 Y HA 0.720 5.270 4.550 0.000 0.000 0.343 311 Y C -1.429 174.569 175.900 0.164 0.000 1.065 311 Y CA -1.398 56.800 58.100 0.163 0.000 1.038 311 Y CB 1.110 39.665 38.460 0.157 0.000 1.297 311 Y HN 0.635 nan 8.280 nan 0.000 0.467 312 Y N -1.140 119.185 120.300 0.042 0.000 2.624 312 Y HA 0.679 5.229 4.550 0.000 0.000 0.334 312 Y C -1.290 174.641 175.900 0.053 0.000 1.155 312 Y CA -1.584 56.489 58.100 -0.046 0.000 1.046 312 Y CB 1.259 39.661 38.460 -0.095 0.000 1.316 312 Y HN 0.770 nan 8.280 nan 0.000 0.457 313 S N 1.314 117.133 115.700 0.198 0.000 2.439 313 S HA 0.180 4.650 4.470 0.000 0.000 0.282 313 S C 0.714 175.441 174.600 0.212 0.000 1.170 313 S CA -0.259 58.014 58.200 0.121 0.000 1.054 313 S CB 0.812 64.066 63.200 0.090 0.000 0.956 313 S HN 0.816 nan 8.310 nan 0.000 0.490 314 E N 4.739 125.010 120.200 0.118 0.000 2.112 314 E HA 0.187 4.537 4.350 0.000 0.000 0.190 314 E C 0.730 177.325 176.600 -0.009 0.000 0.979 314 E CA 0.825 57.293 56.400 0.112 0.000 0.814 314 E CB -0.114 29.627 29.700 0.068 0.000 0.762 314 E HN 0.745 nan 8.360 nan 0.000 0.460 315 A N -0.519 122.304 122.820 0.004 0.000 2.386 315 A HA 0.147 4.467 4.320 0.000 0.000 0.248 315 A C 0.121 177.757 177.584 0.086 0.000 1.082 315 A CA -0.265 51.765 52.037 -0.012 0.000 0.789 315 A CB -0.078 18.968 19.000 0.077 0.000 1.025 315 A HN 0.299 nan 8.150 nan 0.000 0.490 316 Y N -0.080 120.358 120.300 0.229 0.000 2.352 316 Y HA 0.045 4.595 4.550 0.000 0.000 0.292 316 Y C 0.473 176.643 175.900 0.448 0.000 1.136 316 Y CA 1.412 59.691 58.100 0.300 0.000 1.227 316 Y CB -0.224 38.390 38.460 0.257 0.000 0.991 316 Y HN 0.519 nan 8.280 nan 0.000 0.545 317 F N -0.548 119.621 119.950 0.365 0.000 2.573 317 F HA 0.593 5.120 4.527 0.000 0.000 0.316 317 F C -0.699 175.226 175.800 0.208 0.000 1.148 317 F CA -0.902 57.300 58.000 0.337 0.000 0.940 317 F CB 1.252 40.406 39.000 0.256 0.000 1.214 317 F HN -0.405 nan 8.300 nan 0.000 0.448 318 S N 4.904 120.397 115.700 -0.345 0.000 2.599 318 S HA 0.608 5.078 4.470 0.000 0.000 0.294 318 S C -1.523 172.760 174.600 -0.528 0.000 1.094 318 S CA -0.948 57.093 58.200 -0.266 0.000 0.931 318 S CB 2.168 65.300 63.200 -0.112 0.000 1.093 318 S HN 0.643 nan 8.310 nan 0.000 0.488 319 K N 1.748 122.009 120.400 -0.231 0.000 2.507 319 K HA 0.658 4.978 4.320 0.000 0.000 0.251 319 K C -1.314 175.227 176.600 -0.098 0.000 0.943 319 K CA -0.657 55.527 56.287 -0.172 0.000 0.794 319 K CB 1.413 33.935 32.500 0.038 0.000 1.188 319 K HN 0.543 nan 8.250 nan 0.000 0.428 320 V N 1.837 121.655 119.914 -0.159 0.000 2.864 320 V HA 0.629 4.749 4.120 0.000 0.000 0.314 320 V C -1.085 174.925 176.094 -0.139 0.000 1.073 320 V CA -1.168 61.052 62.300 -0.133 0.000 0.956 320 V CB 1.595 33.269 31.823 -0.249 0.000 1.023 320 V HN 0.727 nan 8.190 nan 0.000 0.435 321 L N 4.309 125.451 121.223 -0.134 0.000 2.292 321 L HA 0.702 5.042 4.340 0.000 0.000 0.284 321 L C -0.847 175.958 176.870 -0.108 0.000 1.065 321 L CA -0.086 54.615 54.840 -0.230 0.000 0.806 321 L CB 0.935 42.734 42.059 -0.434 0.000 1.175 321 L HN 0.817 nan 8.230 nan 0.000 0.431 322 F N 5.850 125.628 119.950 -0.287 0.000 2.529 322 F HA 0.685 5.212 4.527 0.000 0.000 0.320 322 F C -1.377 174.247 175.800 -0.294 0.000 1.118 322 F CA -0.689 57.151 58.000 -0.266 0.000 0.915 322 F CB 1.752 40.551 39.000 -0.334 0.000 1.161 322 F HN 0.347 nan 8.300 nan 0.000 0.445 323 V N 5.319 124.477 119.914 -1.260 0.000 2.735 323 V HA 0.801 4.921 4.120 0.000 0.000 0.310 323 V C -1.430 173.846 176.094 -1.364 0.000 1.061 323 V CA -0.111 61.546 62.300 -1.073 0.000 0.913 323 V CB 2.004 33.263 31.823 -0.940 0.000 1.005 323 V HN 0.945 nan 8.190 nan 0.000 0.428 324 S N 4.299 119.556 115.700 -0.738 0.000 2.547 324 S HA 0.571 5.042 4.470 0.000 0.000 0.281 324 S C -0.593 173.970 174.600 -0.060 0.000 1.118 324 S CA -0.194 57.767 58.200 -0.398 0.000 0.947 324 S CB 1.871 64.978 63.200 -0.155 0.000 1.053 324 S HN 1.263 nan 8.310 nan 0.000 0.482 325 S N 3.102 118.887 115.700 0.143 0.000 2.528 325 S HA 0.678 5.148 4.470 0.000 0.000 0.277 325 S C 0.588 175.274 174.600 0.143 0.000 1.297 325 S CA 0.969 59.303 58.200 0.222 0.000 1.052 325 S CB -0.443 62.926 63.200 0.281 0.000 0.917 325 S HN 2.141 nan 8.310 nan 0.000 0.492 326 G N 2.687 111.569 108.800 0.137 0.000 2.541 326 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 326 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 326 G C 0.331 175.267 174.900 0.061 0.000 1.286 326 G CA 0.009 45.171 45.100 0.103 0.000 0.894 326 G HN 1.565 nan 8.290 nan 0.000 0.575 327 S N -1.669 114.060 115.700 0.048 0.000 2.524 327 S HA 0.325 4.795 4.470 0.000 0.000 0.215 327 S C 0.444 175.042 174.600 -0.004 0.000 0.986 327 S CA 1.056 59.262 58.200 0.010 0.000 0.911 327 S CB 0.463 63.672 63.200 0.015 0.000 0.805 327 S HN 0.567 nan 8.310 nan 0.000 0.501 328 D N 1.692 122.106 120.400 0.022 0.000 2.952 328 D HA 0.285 4.925 4.640 0.000 0.000 0.373 328 D C 0.585 176.866 176.300 -0.031 0.000 1.360 328 D CA -0.166 53.846 54.000 0.021 0.000 0.788 328 D CB 0.826 41.684 40.800 0.097 0.000 1.192 328 D HN 0.438 nan 8.370 nan 0.000 0.462 329 G N 0.479 109.153 108.800 -0.211 0.000 2.525 329 G HA2 0.126 4.086 3.960 0.000 0.000 0.276 329 G HA3 0.126 4.086 3.960 0.000 0.000 0.276 329 G C 1.182 175.522 174.900 -0.934 0.000 1.388 329 G CA -0.412 44.264 45.100 -0.707 0.000 1.050 329 G HN 0.199 nan 8.290 nan 0.000 0.520 330 L N 0.149 120.628 121.223 -1.239 0.000 2.012 330 L HA -0.109 4.231 4.340 0.000 0.000 0.210 330 L C 2.625 179.004 176.870 -0.818 0.000 1.073 330 L CA 3.038 57.211 54.840 -1.112 0.000 0.748 330 L CB -0.670 40.755 42.059 -1.056 0.000 0.891 330 L HN 0.701 nan 8.230 nan 0.000 0.431 331 D N -1.383 118.493 120.400 -0.874 0.000 2.117 331 D HA -0.289 4.351 4.640 0.000 0.000 0.197 331 D C 2.033 178.119 176.300 -0.356 0.000 0.987 331 D CA 1.493 55.121 54.000 -0.621 0.000 0.829 331 D CB -0.618 39.864 40.800 -0.530 0.000 0.961 331 D HN 0.457 nan 8.370 nan 0.000 0.460 332 Q N 0.552 120.186 119.800 -0.277 0.000 2.124 332 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 332 Q C 1.935 177.844 176.000 -0.152 0.000 0.977 332 Q CA 1.381 57.066 55.803 -0.198 0.000 0.850 332 Q CB -0.528 28.127 28.738 -0.138 0.000 0.901 332 Q HN 0.355 nan 8.270 nan 0.000 0.429 333 N N -0.426 118.190 118.700 -0.141 0.000 2.142 333 N HA -0.123 4.617 4.740 0.000 0.000 0.186 333 N C 1.675 177.186 175.510 0.001 0.000 1.023 333 N CA 1.198 54.250 53.050 0.004 0.000 0.852 333 N CB -0.070 38.498 38.487 0.136 0.000 0.998 333 N HN 0.341 nan 8.380 nan 0.000 0.424 334 L N 0.492 121.653 121.223 -0.103 0.000 2.046 334 L HA -0.131 4.209 4.340 0.000 0.000 0.208 334 L C 2.556 179.393 176.870 -0.054 0.000 1.077 334 L CA 0.734 55.549 54.840 -0.041 0.000 0.747 334 L CB -0.547 41.446 42.059 -0.110 0.000 0.896 334 L HN -0.036 nan 8.230 nan 0.000 0.432 335 V N 0.474 120.300 119.914 -0.146 0.000 2.255 335 V HA -0.353 3.767 4.120 0.000 0.000 0.247 335 V C 2.066 178.061 176.094 -0.166 0.000 1.051 335 V CA 2.441 64.596 62.300 -0.241 0.000 1.018 335 V CB -0.796 30.728 31.823 -0.498 0.000 0.641 335 V HN 0.532 nan 8.190 nan 0.000 0.445 336 N N 0.069 118.697 118.700 -0.119 0.000 2.223 336 N HA -0.117 4.623 4.740 0.000 0.000 0.185 336 N C 1.623 177.130 175.510 -0.006 0.000 1.016 336 N CA 1.083 54.099 53.050 -0.057 0.000 0.863 336 N CB -0.272 38.200 38.487 -0.024 0.000 0.983 336 N HN 0.545 nan 8.380 nan 0.000 0.429 337 G N -0.431 108.379 108.800 0.017 0.000 3.141 337 G HA2 0.279 4.239 3.960 0.000 0.000 0.218 337 G HA3 0.279 4.239 3.960 0.000 0.000 0.218 337 G C 0.361 175.271 174.900 0.017 0.000 1.170 337 G CA -0.075 45.042 45.100 0.030 0.000 0.769 337 G HN 0.285 nan 8.290 nan 0.000 0.546 338 G N -0.265 108.552 108.800 0.029 0.000 3.107 338 G HA2 0.651 4.611 3.960 0.000 0.000 0.232 338 G HA3 0.651 4.611 3.960 0.000 0.000 0.232 338 G C -0.804 174.163 174.900 0.112 0.000 1.339 338 G CA -0.670 44.464 45.100 0.056 0.000 1.033 338 G HN 0.348 nan 8.290 nan 0.000 0.567 339 E N -0.685 119.613 120.200 0.163 0.000 2.393 339 E HA 0.392 4.742 4.350 0.000 0.000 0.273 339 E C -1.096 175.671 176.600 0.278 0.000 0.918 339 E CA -0.716 55.808 56.400 0.207 0.000 0.773 339 E CB 2.087 31.873 29.700 0.144 0.000 1.275 339 E HN 0.374 nan 8.360 nan 0.000 0.451 340 E N 1.252 121.581 120.200 0.214 0.000 2.442 340 E HA -0.015 4.335 4.350 0.000 0.000 0.262 340 E C -1.185 175.505 176.600 0.151 0.000 1.004 340 E CA 0.406 56.807 56.400 0.003 0.000 0.928 340 E CB 0.739 30.435 29.700 -0.007 0.000 0.937 340 E HN 0.379 nan 8.360 nan 0.000 0.446 341 W N 1.960 123.126 121.300 -0.223 0.000 3.129 341 W HA 0.132 4.792 4.660 0.000 0.000 0.333 341 W C -0.117 176.319 176.519 -0.138 0.000 1.141 341 W CA -0.659 56.609 57.345 -0.129 0.000 1.224 341 W CB 1.813 31.225 29.460 -0.079 0.000 1.393 341 W HN 0.563 nan 8.180 nan 0.000 0.499 342 S N 2.073 117.345 115.700 -0.713 0.000 2.572 342 S HA 0.216 4.686 4.470 0.000 0.000 0.228 342 S C -0.097 174.166 174.600 -0.561 0.000 0.963 342 S CA -0.175 57.709 58.200 -0.525 0.000 0.939 342 S CB 0.507 63.449 63.200 -0.429 0.000 0.804 342 S HN 0.264 nan 8.310 nan 0.000 0.480 343 S N 0.524 115.788 115.700 -0.726 0.000 2.549 343 S HA 0.463 4.933 4.470 0.000 0.000 0.280 343 S C 0.749 175.302 174.600 -0.079 0.000 1.109 343 S CA -0.335 57.606 58.200 -0.432 0.000 0.905 343 S CB 1.745 64.652 63.200 -0.488 0.000 1.081 343 S HN 0.564 nan 8.310 nan 0.000 0.477 344 V N 1.537 121.411 119.914 -0.066 0.000 3.305 344 V HA 0.269 4.389 4.120 0.000 0.000 0.269 344 V C 0.699 176.876 176.094 0.138 0.000 1.157 344 V CA 0.736 63.071 62.300 0.059 0.000 1.157 344 V CB -0.602 31.201 31.823 -0.033 0.000 0.772 344 V HN 0.509 nan 8.190 nan 0.000 0.498 345 S N 0.707 116.443 115.700 0.060 0.000 2.593 345 S HA 0.779 5.249 4.470 0.000 0.000 0.297 345 S C -0.433 174.250 174.600 0.138 0.000 1.112 345 S CA -0.553 57.601 58.200 -0.076 0.000 1.043 345 S CB 1.379 64.433 63.200 -0.243 0.000 1.054 345 S HN 0.531 nan 8.310 nan 0.000 0.516 346 F N 0.618 120.637 119.950 0.115 0.000 2.375 346 F HA 0.751 5.278 4.527 0.000 0.000 0.317 346 F C -2.548 173.105 175.800 -0.245 0.000 1.124 346 F CA -2.952 54.945 58.000 -0.171 0.000 1.050 346 F CB -1.446 37.344 39.000 -0.351 0.000 1.314 346 F HN 0.241 nan 8.300 nan 0.000 0.511 347 P HA 0.169 nan 4.420 nan 0.000 0.268 347 P C -0.056 177.180 177.300 -0.106 0.000 1.208 347 P CA 0.091 63.079 63.100 -0.188 0.000 0.777 347 P CB 0.802 32.319 31.700 -0.304 0.000 0.875 348 A N 1.329 124.096 122.820 -0.089 0.000 2.169 348 A HA 0.018 4.338 4.320 0.000 0.000 0.212 348 A C 0.398 177.899 177.584 -0.138 0.000 1.153 348 A CA 0.953 52.922 52.037 -0.114 0.000 0.756 348 A CB -0.318 18.622 19.000 -0.100 0.000 0.813 348 A HN 0.485 nan 8.150 nan 0.000 0.471 349 D N -2.080 118.274 120.400 -0.077 0.000 2.457 349 D HA 0.363 5.003 4.640 0.000 0.000 0.240 349 D C -0.614 175.730 176.300 0.074 0.000 1.041 349 D CA -0.429 53.541 54.000 -0.050 0.000 0.861 349 D CB 0.883 41.706 40.800 0.039 0.000 1.394 349 D HN 0.375 nan 8.370 nan 0.000 0.473 350 W N 0.000 121.408 121.300 0.180 0.000 2.388 350 W HA 0.000 4.660 4.660 0.000 0.000 0.303 350 W CA 0.000 57.397 57.345 0.087 0.000 1.226 350 W CB 0.000 29.440 29.460 -0.033 0.000 1.126 350 W HN 0.000 nan 8.180 nan 0.000 0.535