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 1gqh_1_B 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 PXXXXXXXXX XXXXXTISTL 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 0.000 174.767 174.600 0.278 0.000 1.055 3 S CA 0.000 58.243 58.200 0.072 0.000 1.107 3 S CB 0.000 63.094 63.200 -0.176 0.000 0.593 4 S N 2.711 118.565 115.700 0.257 0.000 2.513 4 S HA 0.586 5.056 4.470 0.001 0.000 0.276 4 S C 1.186 175.918 174.600 0.220 0.000 1.254 4 S CA -0.622 57.712 58.200 0.224 0.000 1.053 4 S CB 0.186 63.463 63.200 0.128 0.000 0.958 4 S HN 0.658 nan 8.310 nan 0.000 0.491 5 L N 4.365 125.647 121.223 0.098 0.000 2.362 5 L HA 0.075 4.415 4.340 0.001 0.000 0.219 5 L C 0.489 177.356 176.870 -0.005 0.000 1.134 5 L CA 0.368 55.142 54.840 -0.111 0.000 0.807 5 L CB -0.185 41.795 42.059 -0.131 0.000 0.927 5 L HN 0.618 nan 8.230 nan 0.000 0.447 6 I N 1.563 122.160 120.570 0.045 0.000 2.533 6 I HA 0.102 4.272 4.170 0.001 0.000 0.284 6 I C 0.208 176.362 176.117 0.061 0.000 1.109 6 I CA 0.276 61.611 61.300 0.057 0.000 1.412 6 I CB 0.544 38.576 38.000 0.053 0.000 1.396 6 I HN -0.191 nan 8.210 nan 0.000 0.543 7 V N 3.247 123.201 119.914 0.067 0.000 3.001 7 V HA 0.558 4.679 4.120 0.001 0.000 0.314 7 V C 0.376 176.510 176.094 0.066 0.000 1.099 7 V CA -0.719 61.600 62.300 0.031 0.000 0.989 7 V CB 2.315 34.094 31.823 -0.072 0.000 1.040 7 V HN 0.678 nan 8.190 nan 0.000 0.434 8 E N 0.664 120.904 120.200 0.068 0.000 2.364 8 E HA 0.214 4.564 4.350 0.001 0.000 0.196 8 E C -0.183 176.504 176.600 0.145 0.000 0.990 8 E CA 0.750 57.228 56.400 0.130 0.000 0.886 8 E CB 0.244 30.024 29.700 0.133 0.000 0.866 8 E HN 0.984 nan 8.360 nan 0.000 0.493 9 D N -0.847 119.594 120.400 0.067 0.000 2.581 9 D HA 0.574 5.214 4.640 0.001 0.000 0.232 9 D C -1.298 174.935 176.300 -0.112 0.000 1.143 9 D CA -0.490 53.534 54.000 0.040 0.000 0.881 9 D CB 1.716 42.559 40.800 0.072 0.000 1.500 9 D HN 0.149 nan 8.370 nan 0.000 0.458 10 A N 1.462 124.198 122.820 -0.140 0.000 2.498 10 A HA 0.453 4.773 4.320 0.001 0.000 0.239 10 A C -2.160 175.183 177.584 -0.402 0.000 1.068 10 A CA -0.667 51.131 52.037 -0.399 0.000 0.766 10 A CB -0.343 18.535 19.000 -0.204 0.000 1.003 10 A HN 0.346 nan 8.150 nan 0.000 0.497 11 P HA 0.149 nan 4.420 nan 0.000 0.272 11 P C -0.271 176.873 177.300 -0.259 0.000 1.230 11 P CA -0.086 62.774 63.100 -0.400 0.000 0.788 11 P CB 0.481 31.824 31.700 -0.595 0.000 0.949 12 D N -0.804 119.558 120.400 -0.064 0.000 2.319 12 D HA -0.016 4.625 4.640 0.001 0.000 0.230 12 D C 0.448 176.797 176.300 0.082 0.000 1.094 12 D CA 0.360 54.362 54.000 0.004 0.000 0.856 12 D CB -0.544 40.282 40.800 0.042 0.000 0.915 12 D HN 0.510 nan 8.370 nan 0.000 0.517 13 H N -2.890 116.108 119.070 -0.121 0.000 2.948 13 H HA 0.430 4.986 4.556 0.001 0.000 0.315 13 H C -1.430 173.844 175.328 -0.091 0.000 1.360 13 H CA -1.074 54.920 56.048 -0.090 0.000 1.125 13 H CB 0.398 30.141 29.762 -0.032 0.000 1.844 13 H HN -0.214 nan 8.280 nan 0.000 0.529 14 V N 2.228 122.101 119.914 -0.067 0.000 2.530 14 V HA 0.442 4.562 4.120 0.001 0.000 0.282 14 V C 0.325 176.444 176.094 0.041 0.000 1.048 14 V CA 0.159 62.447 62.300 -0.020 0.000 0.997 14 V CB 0.342 32.222 31.823 0.095 0.000 0.987 14 V HN 0.908 nan 8.190 nan 0.000 0.477 15 R N 3.905 124.479 120.500 0.123 0.000 2.828 15 R HA 0.455 4.795 4.340 0.001 0.000 0.280 15 R C -3.408 173.062 176.300 0.282 0.000 1.020 15 R CA -1.737 54.468 56.100 0.174 0.000 0.855 15 R CB 0.851 31.196 30.300 0.075 0.000 1.278 15 R HN 0.309 nan 8.270 nan 0.000 0.495 16 P HA 0.112 nan 4.420 nan 0.000 0.268 16 P C -1.536 175.715 177.300 -0.081 0.000 1.204 16 P CA 0.172 63.251 63.100 -0.036 0.000 0.768 16 P CB 0.075 31.656 31.700 -0.199 0.000 0.842 17 Y N 0.093 120.308 120.300 -0.143 0.000 2.689 17 Y HA 0.735 5.285 4.550 0.001 0.000 0.333 17 Y C -2.003 173.814 175.900 -0.139 0.000 1.208 17 Y CA -1.425 56.565 58.100 -0.183 0.000 1.055 17 Y CB 0.644 39.022 38.460 -0.137 0.000 1.304 17 Y HN 0.082 nan 8.280 nan 0.000 0.455 18 V N 3.264 123.201 119.914 0.038 0.000 2.638 18 V HA 0.507 4.627 4.120 0.001 0.000 0.306 18 V C -1.046 175.119 176.094 0.118 0.000 1.052 18 V CA -0.735 61.531 62.300 -0.057 0.000 0.885 18 V CB 1.878 33.647 31.823 -0.090 0.000 0.999 18 V HN 0.812 nan 8.190 nan 0.000 0.424 19 I N 5.134 125.765 120.570 0.103 0.000 2.418 19 I HA 0.581 4.751 4.170 0.001 0.000 0.287 19 I C 0.077 176.216 176.117 0.038 0.000 1.008 19 I CA -0.625 60.770 61.300 0.158 0.000 1.104 19 I CB 1.052 39.249 38.000 0.329 0.000 1.264 19 I HN 0.531 nan 8.210 nan 0.000 0.438 20 R N 5.442 125.984 120.500 0.070 0.000 2.643 20 R HA 0.126 4.467 4.340 0.001 0.000 0.270 20 R C -0.038 176.313 176.300 0.086 0.000 1.061 20 R CA -0.231 55.895 56.100 0.044 0.000 1.107 20 R CB 0.192 30.530 30.300 0.063 0.000 0.999 20 R HN 0.697 nan 8.270 nan 0.000 0.460 21 H N 1.942 120.930 119.070 -0.136 0.000 3.064 21 H HA -0.158 4.398 4.556 0.001 0.000 0.329 21 H C 0.005 175.336 175.328 0.006 0.000 1.020 21 H CA 0.521 56.418 56.048 -0.251 0.000 1.402 21 H CB 0.238 29.775 29.762 -0.376 0.000 1.379 21 H HN 0.496 nan 8.280 nan 0.000 0.594 22 Y N 0.397 120.788 120.300 0.152 0.000 4.668 22 Y HA -0.305 4.246 4.550 0.001 0.000 0.234 22 Y C 0.982 177.036 175.900 0.256 0.000 1.056 22 Y CA 0.601 58.752 58.100 0.085 0.000 2.025 22 Y CB -2.256 36.161 38.460 -0.073 0.000 1.613 22 Y HN 0.395 nan 8.280 nan 0.000 0.653 23 S N -0.218 115.736 115.700 0.424 0.000 2.580 23 S HA -0.031 4.439 4.470 0.001 0.000 0.266 23 S C 1.615 176.418 174.600 0.338 0.000 1.354 23 S CA 0.086 58.528 58.200 0.404 0.000 1.008 23 S CB 0.475 63.872 63.200 0.327 0.000 0.898 23 S HN 0.630 nan 8.310 nan 0.000 0.555 24 H N 1.990 121.191 119.070 0.219 0.000 2.289 24 H HA -0.199 4.357 4.556 0.001 0.000 0.296 24 H C 1.325 176.672 175.328 0.031 0.000 1.091 24 H CA 1.657 57.734 56.048 0.049 0.000 1.274 24 H CB -0.453 29.317 29.762 0.014 0.000 1.364 24 H HN 0.870 nan 8.280 nan 0.000 0.490 25 A N 0.817 123.646 122.820 0.015 0.000 2.704 25 A HA -0.262 4.058 4.320 0.001 0.000 0.299 25 A C 0.961 178.482 177.584 -0.105 0.000 1.507 25 A CA 1.319 53.317 52.037 -0.065 0.000 0.776 25 A CB -1.987 16.878 19.000 -0.226 0.000 1.027 25 A HN 0.780 nan 8.150 nan 0.000 0.475 26 R N -3.990 116.398 120.500 -0.186 0.000 3.525 26 R HA -0.228 4.113 4.340 0.001 0.000 0.276 26 R C 0.496 176.761 176.300 -0.059 0.000 1.116 26 R CA 1.115 57.173 56.100 -0.070 0.000 0.745 26 R CB -2.284 28.081 30.300 0.110 0.000 1.185 26 R HN 2.225 nan 8.270 nan 0.000 0.454 27 A N 0.386 122.900 122.820 -0.510 0.000 2.561 27 A HA 0.302 4.622 4.320 0.001 0.000 0.234 27 A C 0.759 178.353 177.584 0.017 0.000 1.055 27 A CA 0.553 52.449 52.037 -0.234 0.000 0.756 27 A CB 0.439 19.245 19.000 -0.324 0.000 0.986 27 A HN 0.579 nan 8.150 nan 0.000 0.505 28 V N -0.212 119.782 119.914 0.134 0.000 3.130 28 V HA 0.939 5.059 4.120 0.001 0.000 0.310 28 V C -0.205 175.986 176.094 0.163 0.000 1.158 28 V CA -0.078 62.321 62.300 0.166 0.000 1.029 28 V CB 1.708 33.681 31.823 0.249 0.000 1.057 28 V HN 1.406 nan 8.190 nan 0.000 0.436 29 T N -0.517 114.119 114.554 0.136 0.000 2.863 29 T HA 0.803 5.153 4.350 0.001 0.000 0.285 29 T C -0.814 173.974 174.700 0.146 0.000 1.009 29 T CA -0.733 61.455 62.100 0.146 0.000 0.989 29 T CB 1.621 70.540 68.868 0.084 0.000 1.004 29 T HN 1.068 nan 8.240 nan 0.000 0.455 30 V N 3.905 123.940 119.914 0.201 0.000 2.357 30 V HA 0.367 4.487 4.120 0.001 0.000 0.281 30 V C -0.120 176.044 176.094 0.116 0.000 1.015 30 V CA -0.321 62.071 62.300 0.154 0.000 0.827 30 V CB 0.091 32.059 31.823 0.241 0.000 1.018 30 V HN 1.154 nan 8.190 nan 0.000 0.432 31 D N 2.872 123.306 120.400 0.057 0.000 3.528 31 D HA -0.268 4.372 4.640 0.001 0.000 0.163 31 D C 1.691 178.006 176.300 0.024 0.000 1.069 31 D CA 2.109 56.127 54.000 0.030 0.000 1.082 31 D CB -0.737 40.074 40.800 0.019 0.000 0.538 31 D HN 0.739 nan 8.370 nan 0.000 0.579 32 T N -1.712 112.838 114.554 -0.007 0.000 3.085 32 T HA 0.011 4.362 4.350 0.001 0.000 0.263 32 T C 0.911 175.553 174.700 -0.097 0.000 1.127 32 T CA 0.790 62.860 62.100 -0.051 0.000 1.103 32 T CB -0.080 68.727 68.868 -0.102 0.000 0.921 32 T HN 0.351 nan 8.240 nan 0.000 0.510 33 Q N 0.964 120.734 119.800 -0.050 0.000 2.304 33 Q HA 0.555 4.896 4.340 0.001 0.000 0.260 33 Q C -0.921 175.032 176.000 -0.078 0.000 0.965 33 Q CA -0.329 55.405 55.803 -0.116 0.000 0.898 33 Q CB 1.573 30.263 28.738 -0.079 0.000 1.196 33 Q HN 0.391 nan 8.270 nan 0.000 0.402 34 L N 3.541 124.662 121.223 -0.170 0.000 2.305 34 L HA 0.416 4.756 4.340 0.001 0.000 0.284 34 L C -1.541 175.136 176.870 -0.322 0.000 1.013 34 L CA -0.752 54.025 54.840 -0.106 0.000 0.819 34 L CB 0.585 42.638 42.059 -0.009 0.000 1.227 34 L HN 0.612 nan 8.230 nan 0.000 0.417 35 Y N 4.368 124.499 120.300 -0.282 0.000 2.342 35 Y HA 0.544 5.095 4.550 0.001 0.000 0.334 35 Y C 0.009 175.411 175.900 -0.830 0.000 1.067 35 Y CA -0.534 57.214 58.100 -0.588 0.000 1.128 35 Y CB 1.383 39.430 38.460 -0.688 0.000 1.200 35 Y HN 0.429 nan 8.280 nan 0.000 0.464 36 R N 2.979 122.954 120.500 -0.874 0.000 2.621 36 R HA 0.473 4.813 4.340 0.001 0.000 0.292 36 R C -1.817 173.770 176.300 -1.189 0.000 0.969 36 R CA -0.876 54.644 56.100 -0.968 0.000 0.887 36 R CB 1.468 31.272 30.300 -0.828 0.000 1.180 36 R HN 0.497 nan 8.270 nan 0.000 0.450 37 F N 3.003 122.757 119.950 -0.326 0.000 2.300 37 F HA 0.286 4.814 4.527 0.001 0.000 0.364 37 F C 0.463 176.183 175.800 -0.134 0.000 1.090 37 F CA -0.648 57.250 58.000 -0.170 0.000 1.200 37 F CB 0.308 39.297 39.000 -0.017 0.000 1.493 37 F HN 0.558 nan 8.300 nan 0.000 0.518 38 Y N 0.781 121.158 120.300 0.127 0.000 2.263 38 Y HA 0.080 4.630 4.550 0.001 0.000 0.292 38 Y C 0.917 176.922 175.900 0.174 0.000 1.130 38 Y CA 0.296 58.471 58.100 0.125 0.000 1.179 38 Y CB -0.022 38.481 38.460 0.072 0.000 0.998 38 Y HN 0.104 nan 8.280 nan 0.000 0.532 39 V N 0.408 120.495 119.914 0.288 0.000 2.638 39 V HA 0.445 4.565 4.120 0.001 0.000 0.306 39 V C -0.067 176.078 176.094 0.085 0.000 1.052 39 V CA -0.713 61.681 62.300 0.157 0.000 0.885 39 V CB 1.776 33.703 31.823 0.173 0.000 0.999 39 V HN 0.199 nan 8.190 nan 0.000 0.424 40 T N 0.805 115.327 114.554 -0.053 0.000 2.883 40 T HA 0.618 4.968 4.350 0.001 0.000 0.284 40 T C 1.284 175.876 174.700 -0.181 0.000 1.041 40 T CA 0.108 62.173 62.100 -0.057 0.000 1.007 40 T CB 1.665 70.510 68.868 -0.039 0.000 1.220 40 T HN 0.737 nan 8.240 nan 0.000 0.552 41 G N 0.851 109.582 108.800 -0.116 0.000 2.511 41 G HA2 -0.047 3.913 3.960 0.001 0.000 0.216 41 G HA3 -0.047 3.913 3.960 0.001 0.000 0.216 41 G C -0.927 173.558 174.900 -0.690 0.000 1.218 41 G CA 0.927 45.914 45.100 -0.188 0.000 0.788 41 G HN 0.643 nan 8.290 nan 0.000 0.560 42 P HA -0.083 nan 4.420 nan 0.000 0.218 42 P C 2.301 179.355 177.300 -0.410 0.000 1.148 42 P CA 2.102 64.934 63.100 -0.446 0.000 0.822 42 P CB -0.128 31.494 31.700 -0.130 0.000 0.784 43 S N -1.048 114.416 115.700 -0.394 0.000 2.461 43 S HA -0.048 4.422 4.470 0.001 0.000 0.228 43 S C 1.759 175.953 174.600 -0.678 0.000 1.005 43 S CA 1.196 59.111 58.200 -0.475 0.000 0.942 43 S CB -1.139 61.797 63.200 -0.440 0.000 0.776 43 S HN 0.214 nan 8.310 nan 0.000 0.514 44 S N -0.405 114.916 115.700 -0.631 0.000 2.578 44 S HA 0.511 4.981 4.470 0.001 0.000 0.231 44 S C 1.255 175.657 174.600 -0.330 0.000 0.994 44 S CA 0.289 58.161 58.200 -0.546 0.000 0.956 44 S CB -0.243 62.502 63.200 -0.757 0.000 0.870 44 S HN 1.488 nan 8.310 nan 0.000 0.494 45 G N 1.266 109.795 108.800 -0.451 0.000 2.246 45 G HA2 -0.317 3.644 3.960 0.001 0.000 0.273 45 G HA3 -0.317 3.644 3.960 0.001 0.000 0.273 45 G C 0.236 174.968 174.900 -0.281 0.000 1.055 45 G CA 0.056 44.931 45.100 -0.375 0.000 0.851 45 G HN 0.877 nan 8.290 nan 0.000 0.500 46 Y N -4.638 115.612 120.300 -0.083 0.000 4.753 46 Y HA -0.319 4.232 4.550 0.001 0.000 0.232 46 Y C 2.267 178.125 175.900 -0.071 0.000 1.029 46 Y CA 1.288 59.354 58.100 -0.056 0.000 1.996 46 Y CB -1.876 36.580 38.460 -0.007 0.000 1.602 46 Y HN 1.166 nan 8.280 nan 0.000 0.621 47 A N 0.000 122.742 122.820 -0.130 0.000 1.898 47 A HA 0.308 4.629 4.320 0.001 0.000 0.216 47 A C 0.563 178.133 177.584 -0.023 0.000 1.181 47 A CA 2.069 54.037 52.037 -0.115 0.000 0.620 47 A CB -0.245 18.593 19.000 -0.270 0.000 0.819 47 A HN 0.836 nan 8.150 nan 0.000 0.442 48 F N -5.306 114.649 119.950 0.008 0.000 2.842 48 F HA 0.575 5.102 4.527 0.001 0.000 0.319 48 F C -0.983 174.816 175.800 -0.002 0.000 1.159 48 F CA -1.002 56.975 58.000 -0.037 0.000 0.902 48 F CB 0.552 39.477 39.000 -0.126 0.000 1.311 48 F HN -0.271 nan 8.300 nan 0.000 0.453 49 T N 2.566 117.306 114.554 0.309 0.000 2.829 49 T HA 0.673 5.024 4.350 0.001 0.000 0.280 49 T C -1.453 173.404 174.700 0.263 0.000 0.999 49 T CA -0.496 61.751 62.100 0.244 0.000 0.983 49 T CB 1.585 70.579 68.868 0.209 0.000 0.968 49 T HN 0.824 nan 8.240 nan 0.000 0.446 50 L N 5.657 127.036 121.223 0.261 0.000 2.372 50 L HA 0.744 5.084 4.340 0.001 0.000 0.274 50 L C -0.814 176.186 176.870 0.217 0.000 0.988 50 L CA -0.762 54.200 54.840 0.202 0.000 0.833 50 L CB 0.916 43.089 42.059 0.190 0.000 1.236 50 L HN 0.765 nan 8.230 nan 0.000 0.410 51 M N 3.399 123.085 119.600 0.144 0.000 2.619 51 M HA 0.813 5.293 4.480 0.001 0.000 0.297 51 M C -0.709 175.598 176.300 0.011 0.000 1.229 51 M CA -0.639 54.673 55.300 0.021 0.000 0.860 51 M CB 2.107 34.679 32.600 -0.047 0.000 1.741 51 M HN 0.478 nan 8.290 nan 0.000 0.462 52 G N 0.769 109.490 108.800 -0.132 0.000 2.417 52 G HA2 0.632 4.592 3.960 0.001 0.000 0.320 52 G HA3 0.632 4.592 3.960 0.001 0.000 0.320 52 G C -1.301 173.452 174.900 -0.245 0.000 1.204 52 G CA -0.472 44.617 45.100 -0.019 0.000 0.923 52 G HN 0.709 nan 8.290 nan 0.000 0.466 53 T N 2.411 116.815 114.554 -0.251 0.000 2.791 53 T HA 0.358 4.708 4.350 0.001 0.000 0.288 53 T C -0.211 174.351 174.700 -0.231 0.000 0.999 53 T CA -0.449 61.364 62.100 -0.478 0.000 0.952 53 T CB 0.732 69.200 68.868 -0.666 0.000 0.938 53 T HN 0.488 nan 8.240 nan 0.000 0.444 54 N N 1.781 120.390 118.700 -0.151 0.000 2.399 54 N HA 0.788 5.528 4.740 0.001 0.000 0.295 54 N C -0.783 174.681 175.510 -0.076 0.000 1.048 54 N CA -0.477 52.606 53.050 0.056 0.000 0.886 54 N CB 1.642 40.286 38.487 0.261 0.000 1.185 54 N HN 0.809 nan 8.380 nan 0.000 0.487 55 A N 1.896 124.612 122.820 -0.174 0.000 2.608 55 A HA 0.701 5.021 4.320 0.001 0.000 0.292 55 A C -2.969 174.246 177.584 -0.614 0.000 1.066 55 A CA -1.087 50.605 52.037 -0.574 0.000 0.676 55 A CB 1.360 20.198 19.000 -0.270 0.000 1.277 55 A HN 0.447 nan 8.150 nan 0.000 0.413 56 P HA 0.341 nan 4.420 nan 0.000 0.281 56 P C -0.505 176.774 177.300 -0.036 0.000 1.281 56 P CA -0.233 62.711 63.100 -0.261 0.000 0.811 56 P CB 0.369 31.947 31.700 -0.202 0.000 1.154 57 H N -0.211 118.860 119.070 0.003 0.000 2.948 57 H HA 0.278 4.834 4.556 0.001 0.000 0.351 57 H C -0.415 174.922 175.328 0.015 0.000 1.079 57 H CA 0.977 57.045 56.048 0.034 0.000 1.407 57 H CB 0.157 29.948 29.762 0.049 0.000 1.373 57 H HN 0.299 nan 8.280 nan 0.000 0.605 58 S N 2.313 117.581 115.700 -0.719 0.000 2.540 58 S HA 0.185 4.655 4.470 0.001 0.000 0.275 58 S C -0.413 173.831 174.600 -0.592 0.000 1.123 58 S CA -0.844 57.067 58.200 -0.481 0.000 0.907 58 S CB 1.174 64.243 63.200 -0.219 0.000 1.081 58 S HN 0.795 nan 8.310 nan 0.000 0.476 59 D N 2.260 122.489 120.400 -0.286 0.000 2.328 59 D HA 0.330 4.970 4.640 0.001 0.000 0.226 59 D C 0.453 176.706 176.300 -0.079 0.000 1.066 59 D CA 0.392 54.324 54.000 -0.115 0.000 0.861 59 D CB 0.584 41.390 40.800 0.010 0.000 0.912 59 D HN 0.556 nan 8.370 nan 0.000 0.521 60 A N 0.147 122.902 122.820 -0.110 0.000 2.423 60 A HA 0.584 4.904 4.320 0.001 0.000 0.304 60 A C -0.127 177.383 177.584 -0.123 0.000 1.104 60 A CA -0.657 51.322 52.037 -0.097 0.000 0.757 60 A CB 1.152 20.100 19.000 -0.087 0.000 1.313 60 A HN 0.060 nan 8.150 nan 0.000 0.423 61 L N 0.658 121.791 121.223 -0.150 0.000 2.499 61 L HA 0.184 4.524 4.340 0.001 0.000 0.281 61 L C 1.651 178.346 176.870 -0.291 0.000 1.234 61 L CA 0.554 55.261 54.840 -0.221 0.000 0.839 61 L CB 0.414 42.327 42.059 -0.243 0.000 1.104 61 L HN 0.951 nan 8.230 nan 0.000 0.500 62 G N 1.273 109.728 108.800 -0.575 0.000 3.042 62 G HA2 0.293 4.253 3.960 0.001 0.000 0.212 62 G HA3 0.293 4.253 3.960 0.001 0.000 0.212 62 G C -0.091 174.508 174.900 -0.503 0.000 1.166 62 G CA 0.224 44.923 45.100 -0.668 0.000 0.767 62 G HN 0.347 nan 8.290 nan 0.000 0.546 63 V N 0.059 119.725 119.914 -0.414 0.000 3.108 63 V HA 0.372 4.492 4.120 0.001 0.000 0.287 63 V C -1.560 174.505 176.094 -0.048 0.000 1.436 63 V CA -1.068 61.185 62.300 -0.078 0.000 1.001 63 V CB 2.090 34.039 31.823 0.210 0.000 1.141 63 V HN -0.068 nan 8.190 nan 0.000 0.443 64 L N 5.607 126.838 121.223 0.013 0.000 2.397 64 L HA 0.476 4.816 4.340 0.001 0.000 0.271 64 L C -2.138 174.770 176.870 0.063 0.000 1.148 64 L CA -1.730 53.112 54.840 0.005 0.000 0.825 64 L CB 0.326 42.384 42.059 -0.001 0.000 1.117 64 L HN 0.493 nan 8.230 nan 0.000 0.456 65 P HA 0.067 nan 4.420 nan 0.000 0.262 65 P C -0.788 176.430 177.300 -0.138 0.000 1.182 65 P CA 0.658 63.641 63.100 -0.195 0.000 0.761 65 P CB 0.247 31.867 31.700 -0.133 0.000 0.795 66 H N 1.525 120.365 119.070 -0.384 0.000 2.948 66 H HA 0.590 5.147 4.556 0.001 0.000 0.315 66 H C -1.430 173.673 175.328 -0.376 0.000 1.360 66 H CA -0.929 54.939 56.048 -0.300 0.000 1.125 66 H CB 0.770 30.386 29.762 -0.243 0.000 1.844 66 H HN 0.180 nan 8.280 nan 0.000 0.529 67 I N 0.999 121.528 120.570 -0.069 0.000 2.785 67 I HA 0.249 4.419 4.170 0.001 0.000 0.302 67 I C -0.671 175.461 176.117 0.025 0.000 1.069 67 I CA -0.874 60.395 61.300 -0.053 0.000 1.045 67 I CB 2.221 40.227 38.000 0.010 0.000 1.236 67 I HN 0.505 nan 8.210 nan 0.000 0.429 68 H N 4.998 124.272 119.070 0.340 0.000 2.505 68 H HA 0.304 4.860 4.556 0.001 0.000 0.338 68 H C -0.437 175.004 175.328 0.189 0.000 1.057 68 H CA -0.460 55.787 56.048 0.331 0.000 1.202 68 H CB 2.057 31.963 29.762 0.240 0.000 1.466 68 H HN 0.582 nan 8.280 nan 0.000 0.499 69 Q N 1.301 121.268 119.800 0.278 0.000 2.354 69 Q HA 0.046 4.386 4.340 0.001 0.000 0.203 69 Q C 0.512 176.577 176.000 0.107 0.000 0.933 69 Q CA 0.803 56.651 55.803 0.075 0.000 0.901 69 Q CB 0.601 29.274 28.738 -0.108 0.000 1.007 69 Q HN 0.430 nan 8.270 nan 0.000 0.495 70 K N -0.495 120.014 120.400 0.182 0.000 2.447 70 K HA 0.180 4.500 4.320 0.001 0.000 0.205 70 K C -0.818 175.668 176.600 -0.191 0.000 1.059 70 K CA -0.014 56.280 56.287 0.013 0.000 1.065 70 K CB 0.920 33.408 32.500 -0.020 0.000 0.885 70 K HN 0.078 nan 8.250 nan 0.000 0.545 71 H N -0.853 118.265 119.070 0.079 0.000 2.600 71 H HA 0.219 4.775 4.556 0.001 0.000 0.357 71 H C -1.655 173.677 175.328 0.007 0.000 1.106 71 H CA -0.717 55.313 56.048 -0.030 0.000 1.193 71 H CB 1.169 30.741 29.762 -0.317 0.000 1.594 71 H HN -0.062 nan 8.280 nan 0.000 0.526 72 Y N 1.758 122.069 120.300 0.018 0.000 2.367 72 Y HA 0.255 4.805 4.550 0.001 0.000 0.342 72 Y C -0.029 175.835 175.900 -0.061 0.000 0.979 72 Y CA -0.670 57.449 58.100 0.031 0.000 1.161 72 Y CB 0.682 39.227 38.460 0.140 0.000 1.155 72 Y HN 0.664 nan 8.280 nan 0.000 0.503 73 E N 4.469 124.770 120.200 0.169 0.000 2.204 73 E HA 0.357 4.708 4.350 0.001 0.000 0.276 73 E C -1.120 175.526 176.600 0.078 0.000 0.974 73 E CA -0.611 55.782 56.400 -0.012 0.000 0.815 73 E CB 0.693 30.308 29.700 -0.143 0.000 1.119 73 E HN 0.652 nan 8.360 nan 0.000 0.393 74 N N 3.334 121.973 118.700 -0.102 0.000 2.352 74 N HA 0.288 5.029 4.740 0.001 0.000 0.291 74 N C -1.545 173.855 175.510 -0.183 0.000 1.040 74 N CA -0.422 52.657 53.050 0.048 0.000 0.864 74 N CB 1.143 39.793 38.487 0.272 0.000 1.440 74 N HN 0.274 nan 8.380 nan 0.000 0.483 75 F N 2.020 122.008 119.950 0.064 0.000 2.426 75 F HA 0.335 4.863 4.527 0.001 0.000 0.348 75 F C -0.251 175.748 175.800 0.331 0.000 1.124 75 F CA -0.755 57.340 58.000 0.159 0.000 1.008 75 F CB 0.981 40.072 39.000 0.152 0.000 1.139 75 F HN 0.383 nan 8.300 nan 0.000 0.452 76 Y N 3.338 123.879 120.300 0.401 0.000 2.350 76 Y HA 0.461 5.011 4.550 0.001 0.000 0.338 76 Y C -0.751 175.407 175.900 0.429 0.000 0.961 76 Y CA -1.497 56.843 58.100 0.401 0.000 1.100 76 Y CB 1.333 39.996 38.460 0.338 0.000 1.179 76 Y HN 0.708 nan 8.280 nan 0.000 0.454 77 C N 7.983 127.265 119.300 -0.031 0.000 2.322 77 C HA 0.177 4.638 4.460 0.001 0.000 0.343 77 C C 1.535 176.513 174.990 -0.020 0.000 1.190 77 C CA -0.170 58.928 59.018 0.133 0.000 1.704 77 C CB -1.538 26.181 27.740 -0.035 0.000 2.293 77 C HN 1.086 nan 8.230 nan 0.000 0.523 78 N N 3.780 122.618 118.700 0.230 0.000 2.216 78 N HA -0.034 4.706 4.740 0.001 0.000 0.183 78 N C 0.221 175.845 175.510 0.190 0.000 1.017 78 N CA 1.050 54.255 53.050 0.258 0.000 0.861 78 N CB 0.205 38.858 38.487 0.278 0.000 0.986 78 N HN 0.909 nan 8.380 nan 0.000 0.428 79 K N -2.723 117.796 120.400 0.198 0.000 2.642 79 K HA 0.469 4.789 4.320 0.001 0.000 0.290 79 K C 0.046 176.759 176.600 0.187 0.000 1.006 79 K CA -0.469 55.922 56.287 0.173 0.000 0.869 79 K CB 1.229 33.844 32.500 0.190 0.000 1.499 79 K HN 0.018 nan 8.250 nan 0.000 0.403 80 G N 0.635 109.526 108.800 0.151 0.000 2.512 80 G HA2 0.004 3.964 3.960 0.001 0.000 0.254 80 G HA3 0.004 3.964 3.960 0.001 0.000 0.254 80 G C -0.572 174.404 174.900 0.127 0.000 1.199 80 G CA 0.163 45.355 45.100 0.154 0.000 0.941 80 G HN 2.011 nan 8.290 nan 0.000 0.569 81 S N -1.186 114.614 115.700 0.167 0.000 2.565 81 S HA 0.835 5.305 4.470 0.001 0.000 0.274 81 S C -0.923 173.806 174.600 0.215 0.000 1.144 81 S CA 0.120 58.371 58.200 0.085 0.000 0.849 81 S CB 1.921 65.126 63.200 0.009 0.000 1.103 81 S HN 2.368 nan 8.310 nan 0.000 0.455 82 F N -0.906 119.098 119.950 0.089 0.000 2.641 82 F HA 0.751 5.278 4.527 0.001 0.000 0.308 82 F C -0.860 174.951 175.800 0.018 0.000 1.105 82 F CA -0.994 57.066 58.000 0.101 0.000 0.964 82 F CB 1.515 40.613 39.000 0.163 0.000 1.294 82 F HN 0.810 nan 8.300 nan 0.000 0.442 83 Q N 2.285 122.170 119.800 0.142 0.000 2.259 83 Q HA 0.643 4.983 4.340 0.001 0.000 0.249 83 Q C -1.824 174.125 176.000 -0.085 0.000 0.914 83 Q CA -0.876 54.794 55.803 -0.222 0.000 0.904 83 Q CB 1.684 30.099 28.738 -0.538 0.000 1.213 83 Q HN 0.825 nan 8.270 nan 0.000 0.428 84 L N 4.380 125.420 121.223 -0.306 0.000 2.386 84 L HA 0.601 4.942 4.340 0.001 0.000 0.271 84 L C -1.896 174.849 176.870 -0.208 0.000 0.993 84 L CA -0.250 54.557 54.840 -0.054 0.000 0.819 84 L CB 1.386 43.445 42.059 -0.001 0.000 1.294 84 L HN 0.694 nan 8.230 nan 0.000 0.414 85 W N 4.844 126.195 121.300 0.085 0.000 2.666 85 W HA 0.820 5.480 4.660 0.001 0.000 0.334 85 W C -0.596 176.021 176.519 0.165 0.000 1.051 85 W CA -1.020 56.410 57.345 0.141 0.000 1.224 85 W CB 2.257 31.872 29.460 0.257 0.000 1.405 85 W HN 0.750 nan 8.180 nan 0.000 0.513 86 A N 2.473 125.541 122.820 0.413 0.000 2.520 86 A HA 0.610 4.930 4.320 0.001 0.000 0.298 86 A C -1.509 176.225 177.584 0.250 0.000 1.051 86 A CA -0.638 51.547 52.037 0.248 0.000 0.690 86 A CB 2.560 21.643 19.000 0.139 0.000 1.281 86 A HN 0.596 nan 8.150 nan 0.000 0.402 87 Q N 0.823 120.715 119.800 0.153 0.000 2.289 87 Q HA 0.581 4.922 4.340 0.001 0.000 0.270 87 Q C -1.405 174.641 176.000 0.078 0.000 1.038 87 Q CA -0.297 55.609 55.803 0.172 0.000 0.812 87 Q CB 2.030 30.965 28.738 0.328 0.000 1.300 87 Q HN 0.845 nan 8.270 nan 0.000 0.427 88 S N 2.868 118.610 115.700 0.069 0.000 2.438 88 S HA 0.673 5.144 4.470 0.001 0.000 0.316 88 S C 0.661 175.289 174.600 0.047 0.000 1.084 88 S CA 0.725 58.947 58.200 0.037 0.000 1.107 88 S CB 0.558 63.773 63.200 0.026 0.000 0.981 88 S HN 1.038 nan 8.310 nan 0.000 0.466 89 G N 5.522 114.345 108.800 0.038 0.000 2.660 89 G HA2 -0.404 3.557 3.960 0.001 0.000 0.321 89 G HA3 -0.404 3.557 3.960 0.001 0.000 0.321 89 G C 0.426 175.358 174.900 0.054 0.000 1.246 89 G CA 0.931 46.054 45.100 0.038 0.000 1.000 89 G HN 1.203 nan 8.290 nan 0.000 0.550 90 N N 1.575 120.303 118.700 0.045 0.000 2.214 90 N HA 0.247 4.988 4.740 0.001 0.000 0.214 90 N C 0.416 175.955 175.510 0.048 0.000 1.132 90 N CA 0.849 53.927 53.050 0.046 0.000 0.856 90 N CB 0.238 38.744 38.487 0.033 0.000 1.020 90 N HN 0.806 nan 8.380 nan 0.000 0.509 91 E N 0.309 120.542 120.200 0.054 0.000 2.392 91 E HA 0.100 4.451 4.350 0.001 0.000 0.259 91 E C -0.264 176.376 176.600 0.067 0.000 1.108 91 E CA -0.048 56.386 56.400 0.056 0.000 0.916 91 E CB 0.442 30.177 29.700 0.059 0.000 0.989 91 E HN 0.122 nan 8.360 nan 0.000 0.432 92 T N 2.467 117.056 114.554 0.059 0.000 2.905 92 T HA -0.122 4.229 4.350 0.001 0.000 0.299 92 T C 0.225 174.979 174.700 0.090 0.000 1.024 92 T CA 0.401 62.536 62.100 0.059 0.000 1.151 92 T CB 0.330 69.224 68.868 0.044 0.000 0.987 92 T HN 0.360 nan 8.240 nan 0.000 0.535 93 Q N 2.580 122.439 119.800 0.098 0.000 2.311 93 Q HA 0.032 4.372 4.340 0.001 0.000 0.272 93 Q C -0.343 175.734 176.000 0.130 0.000 1.012 93 Q CA -0.133 55.767 55.803 0.161 0.000 0.891 93 Q CB 0.421 29.245 28.738 0.143 0.000 1.201 93 Q HN 0.488 nan 8.270 nan 0.000 0.391 94 Q N 2.193 122.092 119.800 0.165 0.000 2.274 94 Q HA 0.433 4.773 4.340 0.001 0.000 0.260 94 Q C -0.885 175.079 176.000 -0.059 0.000 0.974 94 Q CA -0.261 55.575 55.803 0.055 0.000 0.876 94 Q CB 2.312 31.162 28.738 0.188 0.000 1.297 94 Q HN 0.682 nan 8.270 nan 0.000 0.446 95 T N 1.864 116.192 114.554 -0.377 0.000 2.916 95 T HA 0.707 5.058 4.350 0.001 0.000 0.305 95 T C -1.318 172.798 174.700 -0.973 0.000 1.119 95 T CA -0.658 61.045 62.100 -0.661 0.000 1.008 95 T CB 0.958 69.374 68.868 -0.752 0.000 1.129 95 T HN 0.378 nan 8.240 nan 0.000 0.480 96 R N 2.381 122.199 120.500 -1.137 0.000 2.698 96 R HA 0.550 4.891 4.340 0.001 0.000 0.275 96 R C -1.486 174.340 176.300 -0.791 0.000 1.001 96 R CA -0.722 54.622 56.100 -1.261 0.000 0.896 96 R CB 1.791 30.828 30.300 -2.104 0.000 1.218 96 R HN 0.475 nan 8.270 nan 0.000 0.462 97 V N 3.805 123.428 119.914 -0.485 0.000 2.333 97 V HA 0.279 4.400 4.120 0.001 0.000 0.274 97 V C -0.172 175.922 176.094 0.001 0.000 1.028 97 V CA -0.676 61.484 62.300 -0.232 0.000 0.851 97 V CB 1.104 32.855 31.823 -0.120 0.000 1.000 97 V HN 0.405 nan 8.190 nan 0.000 0.456 98 L N 5.514 126.597 121.223 -0.233 0.000 2.326 98 L HA 0.582 4.923 4.340 0.001 0.000 0.278 98 L C 0.656 177.400 176.870 -0.210 0.000 1.092 98 L CA 0.877 55.629 54.840 -0.148 0.000 0.810 98 L CB 1.635 43.371 42.059 -0.539 0.000 1.153 98 L HN 0.839 nan 8.230 nan 0.000 0.439 99 S N 0.049 115.724 115.700 -0.042 0.000 2.823 99 S HA 0.557 5.028 4.470 0.001 0.000 0.316 99 S C -0.079 174.505 174.600 -0.026 0.000 1.116 99 S CA -0.792 57.377 58.200 -0.052 0.000 0.911 99 S CB 1.141 64.302 63.200 -0.066 0.000 1.276 99 S HN 0.483 nan 8.310 nan 0.000 0.565 100 S N -0.249 115.455 115.700 0.006 0.000 2.575 100 S HA 0.410 4.881 4.470 0.001 0.000 0.295 100 S C 1.405 176.006 174.600 0.001 0.000 1.267 100 S CA 0.945 59.155 58.200 0.017 0.000 1.074 100 S CB -1.098 62.138 63.200 0.060 0.000 0.829 100 S HN 2.277 nan 8.310 nan 0.000 0.497 101 G N 4.168 112.899 108.800 -0.115 0.000 2.195 101 G HA2 -0.187 3.773 3.960 0.001 0.000 0.246 101 G HA3 -0.187 3.773 3.960 0.001 0.000 0.246 101 G C -0.238 174.583 174.900 -0.133 0.000 0.984 101 G CA 0.148 45.187 45.100 -0.101 0.000 0.633 101 G HN 0.696 nan 8.290 nan 0.000 0.525 102 D N -0.530 119.791 120.400 -0.133 0.000 2.344 102 D HA 0.582 5.222 4.640 0.001 0.000 0.244 102 D C -0.205 176.104 176.300 0.015 0.000 1.134 102 D CA 0.188 54.203 54.000 0.024 0.000 0.930 102 D CB 1.030 41.936 40.800 0.176 0.000 1.175 102 D HN 0.279 nan 8.370 nan 0.000 0.437 103 Y N -0.589 119.713 120.300 0.003 0.000 2.442 103 Y HA 0.546 5.096 4.550 0.001 0.000 0.344 103 Y C -0.526 175.408 175.900 0.055 0.000 0.976 103 Y CA -0.904 57.140 58.100 -0.094 0.000 1.040 103 Y CB 1.966 39.982 38.460 -0.740 0.000 1.228 103 Y HN 0.338 nan 8.280 nan 0.000 0.451 104 G N 2.773 111.145 108.800 -0.714 0.000 2.544 104 G HA2 0.468 4.429 3.960 0.001 0.000 0.313 104 G HA3 0.468 4.429 3.960 0.001 0.000 0.313 104 G C -1.574 172.687 174.900 -1.065 0.000 1.316 104 G CA -0.821 43.847 45.100 -0.720 0.000 0.944 104 G HN 0.619 nan 8.290 nan 0.000 0.489 105 S N 0.830 115.820 115.700 -1.183 0.000 2.433 105 S HA 0.555 5.025 4.470 0.001 0.000 0.310 105 S C -0.383 173.909 174.600 -0.513 0.000 1.097 105 S CA -0.494 57.245 58.200 -0.769 0.000 1.103 105 S CB 1.135 63.593 63.200 -1.238 0.000 0.992 105 S HN 0.512 nan 8.310 nan 0.000 0.469 106 V N 8.210 127.987 119.914 -0.229 0.000 2.320 106 V HA 0.355 4.476 4.120 0.001 0.000 0.268 106 V C -2.362 173.401 176.094 -0.551 0.000 1.021 106 V CA -1.728 60.367 62.300 -0.342 0.000 0.813 106 V CB 0.785 32.441 31.823 -0.278 0.000 1.054 106 V HN 0.654 nan 8.190 nan 0.000 0.444 107 P HA 0.198 nan 4.420 nan 0.000 0.271 107 P C 0.257 177.280 177.300 -0.461 0.000 1.244 107 P CA -0.301 62.111 63.100 -1.145 0.000 0.793 107 P CB 0.607 31.899 31.700 -0.680 0.000 0.984 108 R N 1.085 121.417 120.500 -0.280 0.000 2.811 108 R HA 0.023 4.363 4.340 0.001 0.000 0.265 108 R C 0.559 176.823 176.300 -0.059 0.000 1.026 108 R CA 0.215 56.276 56.100 -0.065 0.000 1.142 108 R CB -0.560 29.743 30.300 0.005 0.000 1.027 108 R HN 0.492 nan 8.270 nan 0.000 0.465 109 N N -1.202 117.489 118.700 -0.014 0.000 2.721 109 N HA -0.159 4.581 4.740 0.001 0.000 0.249 109 N C -1.432 174.056 175.510 -0.035 0.000 1.072 109 N CA 0.910 53.941 53.050 -0.031 0.000 0.710 109 N CB -1.007 37.456 38.487 -0.040 0.000 0.993 109 N HN 0.200 nan 8.380 nan 0.000 0.547 110 V N 0.663 120.556 119.914 -0.035 0.000 2.378 110 V HA 0.255 4.376 4.120 0.001 0.000 0.288 110 V C 0.700 176.803 176.094 0.015 0.000 1.016 110 V CA -0.654 61.623 62.300 -0.039 0.000 0.840 110 V CB 2.003 33.765 31.823 -0.102 0.000 0.994 110 V HN 0.114 nan 8.190 nan 0.000 0.431 111 T N 6.263 120.773 114.554 -0.075 0.000 2.916 111 T HA 0.327 4.677 4.350 0.001 0.000 0.303 111 T C -0.201 174.317 174.700 -0.304 0.000 1.025 111 T CA 0.319 62.252 62.100 -0.280 0.000 1.142 111 T CB -0.222 68.375 68.868 -0.452 0.000 0.947 111 T HN 0.948 nan 8.240 nan 0.000 0.544 112 H N -0.289 118.425 119.070 -0.592 0.000 3.042 112 H HA 0.732 5.288 4.556 0.001 0.000 0.346 112 H C -0.974 174.160 175.328 -0.324 0.000 1.294 112 H CA -0.857 54.957 56.048 -0.389 0.000 1.141 112 H CB 1.634 31.278 29.762 -0.197 0.000 1.872 112 H HN 0.635 nan 8.280 nan 0.000 0.541 113 T N 0.333 114.903 114.554 0.027 0.000 2.711 113 T HA 0.592 4.942 4.350 0.001 0.000 0.302 113 T C -1.868 173.104 174.700 0.453 0.000 1.373 113 T CA -0.455 61.717 62.100 0.120 0.000 1.000 113 T CB 1.382 70.218 68.868 -0.053 0.000 1.483 113 T HN 0.634 nan 8.240 nan 0.000 0.499 114 F N -0.017 120.099 119.950 0.276 0.000 2.664 114 F HA 0.858 5.385 4.527 0.001 0.000 0.317 114 F C -1.054 174.982 175.800 0.393 0.000 1.108 114 F CA -1.021 57.197 58.000 0.363 0.000 0.957 114 F CB 1.837 40.909 39.000 0.120 0.000 1.365 114 F HN 0.699 nan 8.300 nan 0.000 0.475 115 Q N 1.982 122.101 119.800 0.530 0.000 2.268 115 Q HA 0.463 4.804 4.340 0.001 0.000 0.266 115 Q C -1.682 174.526 176.000 0.346 0.000 1.006 115 Q CA -0.834 55.145 55.803 0.294 0.000 0.824 115 Q CB 2.225 31.172 28.738 0.348 0.000 1.306 115 Q HN 0.730 nan 8.270 nan 0.000 0.424 116 I N 3.683 124.394 120.570 0.235 0.000 2.533 116 I HA -0.031 4.139 4.170 0.001 0.000 0.284 116 I C 0.924 177.146 176.117 0.175 0.000 1.109 116 I CA 0.802 62.243 61.300 0.235 0.000 1.412 116 I CB 1.032 39.110 38.000 0.130 0.000 1.396 116 I HN 0.903 nan 8.210 nan 0.000 0.543 117 Q N 3.920 123.876 119.800 0.260 0.000 2.388 117 Q HA 0.045 4.386 4.340 0.001 0.000 0.204 117 Q C -0.137 176.066 176.000 0.339 0.000 0.946 117 Q CA 0.332 56.324 55.803 0.315 0.000 0.880 117 Q CB 0.687 29.549 28.738 0.206 0.000 0.997 117 Q HN 0.605 nan 8.270 nan 0.000 0.552 118 D N 0.302 120.840 120.400 0.230 0.000 2.253 118 D HA 0.138 4.778 4.640 0.001 0.000 0.249 118 D C -1.906 174.513 176.300 0.197 0.000 1.049 118 D CA -1.870 52.238 54.000 0.180 0.000 0.929 118 D CB 1.451 42.333 40.800 0.136 0.000 1.176 118 D HN 0.011 nan 8.370 nan 0.000 0.437 119 P HA -0.135 nan 4.420 nan 0.000 0.216 119 P C 0.225 177.699 177.300 0.290 0.000 1.153 119 P CA 1.264 64.493 63.100 0.215 0.000 0.858 119 P CB 0.295 32.095 31.700 0.167 0.000 0.789 120 D N -0.839 119.703 120.400 0.235 0.000 2.970 120 D HA 0.095 4.735 4.640 0.001 0.000 0.282 120 D C -0.632 175.818 176.300 0.250 0.000 1.291 120 D CA -0.156 54.001 54.000 0.261 0.000 0.967 120 D CB -0.797 40.106 40.800 0.172 0.000 1.017 120 D HN -0.098 nan 8.370 nan 0.000 0.512 121 T N 1.115 115.824 114.554 0.259 0.000 2.845 121 T HA 0.342 4.692 4.350 0.001 0.000 0.288 121 T C -0.174 174.668 174.700 0.237 0.000 0.980 121 T CA -0.472 61.776 62.100 0.247 0.000 1.071 121 T CB 1.642 70.658 68.868 0.246 0.000 0.941 121 T HN 0.200 nan 8.240 nan 0.000 0.487 122 E N 3.066 123.419 120.200 0.256 0.000 2.263 122 E HA 0.450 4.800 4.350 0.001 0.000 0.268 122 E C -1.220 175.518 176.600 0.229 0.000 0.884 122 E CA -0.663 55.872 56.400 0.224 0.000 0.766 122 E CB 1.049 30.923 29.700 0.289 0.000 1.196 122 E HN 0.545 nan 8.360 nan 0.000 0.416 123 M N 2.486 122.139 119.600 0.089 0.000 2.227 123 M HA 0.351 4.831 4.480 0.001 0.000 0.335 123 M C -0.597 175.759 176.300 0.092 0.000 1.053 123 M CA -0.643 54.699 55.300 0.070 0.000 0.973 123 M CB 2.068 34.458 32.600 -0.349 0.000 1.623 123 M HN 0.274 nan 8.290 nan 0.000 0.434 124 T N 2.221 116.914 114.554 0.230 0.000 2.749 124 T HA 0.556 4.907 4.350 0.001 0.000 0.287 124 T C 0.206 174.982 174.700 0.125 0.000 0.970 124 T CA -0.574 61.641 62.100 0.191 0.000 0.980 124 T CB 1.021 70.042 68.868 0.255 0.000 0.924 124 T HN 0.832 nan 8.240 nan 0.000 0.456 125 G N 1.793 110.600 108.800 0.011 0.000 2.379 125 G HA2 0.585 4.545 3.960 0.001 0.000 0.327 125 G HA3 0.585 4.545 3.960 0.001 0.000 0.327 125 G C -1.015 173.865 174.900 -0.033 0.000 1.145 125 G CA -0.442 44.599 45.100 -0.099 0.000 0.905 125 G HN 0.639 nan 8.290 nan 0.000 0.466 126 V N 3.315 123.191 119.914 -0.062 0.000 2.443 126 V HA 0.416 4.536 4.120 0.001 0.000 0.293 126 V C -0.666 175.375 176.094 -0.089 0.000 1.021 126 V CA -0.521 61.748 62.300 -0.052 0.000 0.848 126 V CB 1.118 32.897 31.823 -0.073 0.000 0.998 126 V HN 0.618 nan 8.190 nan 0.000 0.424 127 I N 5.376 125.914 120.570 -0.053 0.000 2.433 127 I HA 0.627 4.797 4.170 0.001 0.000 0.292 127 I C -0.364 175.729 176.117 -0.041 0.000 1.001 127 I CA -0.586 60.670 61.300 -0.073 0.000 1.119 127 I CB 2.140 40.082 38.000 -0.096 0.000 1.289 127 I HN 0.271 nan 8.210 nan 0.000 0.438 128 V N 7.394 127.238 119.914 -0.115 0.000 2.531 128 V HA 0.542 4.663 4.120 0.001 0.000 0.301 128 V C -2.160 173.927 176.094 -0.012 0.000 1.034 128 V CA -1.470 60.737 62.300 -0.155 0.000 0.865 128 V CB 1.894 33.308 31.823 -0.683 0.000 0.995 128 V HN 0.582 nan 8.190 nan 0.000 0.424 129 P HA 0.299 nan 4.420 nan 0.000 0.293 129 P C 0.152 177.573 177.300 0.202 0.000 1.304 129 P CA -0.129 63.019 63.100 0.079 0.000 0.767 129 P CB 0.891 32.624 31.700 0.056 0.000 1.247 130 G N -2.399 106.504 108.800 0.172 0.000 2.539 130 G HA2 0.405 4.365 3.960 0.001 0.000 0.258 130 G HA3 0.405 4.365 3.960 0.001 0.000 0.258 130 G C 0.725 175.777 174.900 0.253 0.000 1.202 130 G CA -0.007 45.194 45.100 0.168 0.000 0.851 130 G HN 0.825 nan 8.290 nan 0.000 0.556 131 G N -0.368 108.549 108.800 0.195 0.000 2.218 131 G HA2 -0.268 3.692 3.960 0.001 0.000 0.216 131 G HA3 -0.268 3.692 3.960 0.001 0.000 0.216 131 G C 1.082 176.026 174.900 0.074 0.000 0.994 131 G CA 0.756 45.960 45.100 0.173 0.000 0.637 131 G HN 0.901 nan 8.290 nan 0.000 0.505 132 F N 2.846 122.759 119.950 -0.062 0.000 2.307 132 F HA -0.020 4.507 4.527 0.001 0.000 0.301 132 F C 2.573 178.190 175.800 -0.304 0.000 1.076 132 F CA 2.058 59.896 58.000 -0.270 0.000 1.383 132 F CB 0.187 38.941 39.000 -0.411 0.000 1.055 132 F HN 0.409 nan 8.300 nan 0.000 0.526 133 E N -0.385 119.621 120.200 -0.322 0.000 2.331 133 E HA -0.256 4.094 4.350 0.001 0.000 0.199 133 E C 1.334 177.218 176.600 -1.193 0.000 1.008 133 E CA 1.420 57.458 56.400 -0.603 0.000 0.843 133 E CB -0.864 28.425 29.700 -0.685 0.000 0.761 133 E HN 0.368 nan 8.360 nan 0.000 0.507 134 D N 1.123 120.966 120.400 -0.928 0.000 2.190 134 D HA -0.167 4.473 4.640 0.001 0.000 0.200 134 D C 1.960 177.652 176.300 -1.013 0.000 0.992 134 D CA 0.985 54.531 54.000 -0.756 0.000 0.854 134 D CB -0.314 40.374 40.800 -0.187 0.000 0.936 134 D HN 0.244 nan 8.370 nan 0.000 0.462 135 L N -0.160 120.208 121.223 -1.424 0.000 2.013 135 L HA -0.186 4.154 4.340 0.001 0.000 0.212 135 L C 1.857 178.002 176.870 -1.208 0.000 1.073 135 L CA 1.716 55.475 54.840 -1.801 0.000 0.753 135 L CB -0.809 40.110 42.059 -1.899 0.000 0.890 135 L HN -0.073 nan 8.230 nan 0.000 0.432 136 F N -1.783 117.702 119.950 -0.775 0.000 2.325 136 F HA -0.108 4.419 4.527 0.001 0.000 0.299 136 F C 2.085 177.724 175.800 -0.268 0.000 1.090 136 F CA 0.666 58.356 58.000 -0.515 0.000 1.392 136 F CB -0.920 37.827 39.000 -0.422 0.000 1.053 136 F HN 0.090 nan 8.300 nan 0.000 0.521 137 Y N -1.285 118.856 120.300 -0.265 0.000 2.224 137 Y HA -0.254 4.296 4.550 0.001 0.000 0.289 137 Y C 2.442 178.277 175.900 -0.109 0.000 1.146 137 Y CA 0.700 58.687 58.100 -0.188 0.000 1.182 137 Y CB -1.553 36.782 38.460 -0.208 0.000 0.983 137 Y HN 0.192 nan 8.280 nan 0.000 0.524 138 Y N 0.058 120.271 120.300 -0.144 0.000 2.153 138 Y HA -0.097 4.453 4.550 0.001 0.000 0.289 138 Y C 2.093 177.922 175.900 -0.119 0.000 1.127 138 Y CA 1.234 59.258 58.100 -0.126 0.000 1.131 138 Y CB -0.795 37.549 38.460 -0.193 0.000 0.995 138 Y HN -0.007 nan 8.280 nan 0.000 0.505 139 L N 0.143 121.035 121.223 -0.553 0.000 2.093 139 L HA 0.004 4.345 4.340 0.001 0.000 0.208 139 L C 1.608 178.321 176.870 -0.263 0.000 1.085 139 L CA 0.699 55.210 54.840 -0.549 0.000 0.755 139 L CB -1.111 40.723 42.059 -0.374 0.000 0.904 139 L HN 0.350 nan 8.230 nan 0.000 0.435 140 G N -0.830 107.903 108.800 -0.112 0.000 2.528 140 G HA2 0.387 4.348 3.960 0.001 0.000 0.289 140 G HA3 0.387 4.348 3.960 0.001 0.000 0.289 140 G C -0.711 174.189 174.900 0.001 0.000 1.192 140 G CA -0.220 44.878 45.100 -0.004 0.000 0.921 140 G HN -0.077 nan 8.290 nan 0.000 0.512 141 T N 1.463 116.034 114.554 0.029 0.000 2.794 141 T HA 0.260 4.610 4.350 0.001 0.000 0.280 141 T C 0.156 174.886 174.700 0.049 0.000 0.987 141 T CA -0.547 61.568 62.100 0.025 0.000 0.993 141 T CB 0.845 69.723 68.868 0.017 0.000 0.939 141 T HN 0.409 nan 8.240 nan 0.000 0.449 142 N N 2.371 121.095 118.700 0.040 0.000 2.357 142 N HA 0.317 5.058 4.740 0.001 0.000 0.257 142 N C -0.375 175.174 175.510 0.065 0.000 1.250 142 N CA 0.122 53.204 53.050 0.054 0.000 0.862 142 N CB 0.376 38.885 38.487 0.037 0.000 1.066 142 N HN 0.792 nan 8.380 nan 0.000 0.468 143 A N 1.757 124.631 122.820 0.090 0.000 2.330 143 A HA 0.438 4.758 4.320 0.001 0.000 0.313 143 A C 1.005 178.688 177.584 0.165 0.000 1.124 143 A CA -0.643 51.446 52.037 0.086 0.000 0.774 143 A CB 0.878 19.910 19.000 0.053 0.000 1.198 143 A HN 0.588 nan 8.150 nan 0.000 0.465 144 T N 0.635 115.246 114.554 0.094 0.000 2.896 144 T HA -0.019 4.332 4.350 0.001 0.000 0.263 144 T C 0.538 175.252 174.700 0.022 0.000 1.050 144 T CA 1.420 63.550 62.100 0.049 0.000 1.140 144 T CB -0.310 68.549 68.868 -0.014 0.000 0.877 144 T HN 0.898 nan 8.240 nan 0.000 0.457 145 D N 1.306 121.708 120.400 0.003 0.000 2.810 145 D HA -0.149 4.491 4.640 0.001 0.000 0.224 145 D C 0.894 177.109 176.300 -0.143 0.000 1.222 145 D CA 0.558 54.527 54.000 -0.051 0.000 0.698 145 D CB -1.088 39.684 40.800 -0.046 0.000 0.961 145 D HN 0.285 nan 8.370 nan 0.000 0.403 146 T N -0.458 114.041 114.554 -0.092 0.000 2.699 146 T HA -0.219 4.132 4.350 0.001 0.000 0.268 146 T C 1.859 176.557 174.700 -0.004 0.000 1.036 146 T CA 2.285 64.339 62.100 -0.076 0.000 1.147 146 T CB -0.274 68.580 68.868 -0.024 0.000 0.862 146 T HN 0.600 nan 8.240 nan 0.000 0.446 147 T N -1.349 113.218 114.554 0.021 0.000 3.129 147 T HA 0.021 4.371 4.350 0.001 0.000 0.251 147 T C 0.514 175.341 174.700 0.212 0.000 1.117 147 T CA 0.189 62.358 62.100 0.115 0.000 1.034 147 T CB -0.427 68.464 68.868 0.037 0.000 0.968 147 T HN 0.643 nan 8.240 nan 0.000 0.526 148 H N 0.032 119.100 119.070 -0.003 0.000 2.936 148 H HA -0.135 4.421 4.556 0.001 0.000 0.276 148 H C 0.356 175.611 175.328 -0.122 0.000 1.216 148 H CA 0.859 56.903 56.048 -0.006 0.000 1.132 148 H CB -2.277 27.510 29.762 0.041 0.000 1.303 148 H HN 0.503 nan 8.280 nan 0.000 0.370 149 T N 0.974 115.486 114.554 -0.072 0.000 2.940 149 T HA 0.067 4.418 4.350 0.001 0.000 0.309 149 T C -0.982 173.533 174.700 -0.310 0.000 1.056 149 T CA -0.830 61.143 62.100 -0.211 0.000 1.137 149 T CB 1.053 69.816 68.868 -0.175 0.000 0.976 149 T HN 0.095 nan 8.240 nan 0.000 0.547 150 P HA -0.023 nan 4.420 nan 0.000 0.216 150 P C -0.662 176.556 177.300 -0.137 0.000 1.153 150 P CA 1.376 64.141 63.100 -0.558 0.000 0.858 150 P CB -0.035 31.280 31.700 -0.641 0.000 0.789 151 Y N -4.329 115.892 120.300 -0.131 0.000 2.609 151 Y HA 0.487 5.037 4.550 0.001 0.000 0.336 151 Y C -0.889 174.978 175.900 -0.056 0.000 1.129 151 Y CA -2.574 55.481 58.100 -0.076 0.000 1.040 151 Y CB 0.144 38.571 38.460 -0.055 0.000 1.310 151 Y HN -0.366 nan 8.280 nan 0.000 0.460 152 I N 3.763 124.480 120.570 0.244 0.000 2.517 152 I HA 0.248 4.418 4.170 0.001 0.000 0.285 152 I C -2.005 174.244 176.117 0.220 0.000 1.106 152 I CA -1.707 59.679 61.300 0.143 0.000 1.402 152 I CB -0.275 37.781 38.000 0.093 0.000 1.399 152 I HN 0.587 nan 8.210 nan 0.000 0.535 169 I N 0.624 121.175 120.570 -0.032 0.000 2.703 169 I HA 0.197 4.367 4.170 0.001 0.000 0.259 169 I C 1.935 177.993 176.117 -0.098 0.000 1.151 169 I CA 1.567 62.836 61.300 -0.052 0.000 1.470 169 I CB -0.234 37.746 38.000 -0.033 0.000 1.112 169 I HN 0.247 nan 8.210 nan 0.000 0.437 170 S N 0.485 116.127 115.700 -0.096 0.000 2.371 170 S HA -0.188 4.283 4.470 0.001 0.000 0.224 170 S C 2.185 176.671 174.600 -0.191 0.000 1.029 170 S CA 2.193 60.317 58.200 -0.128 0.000 0.978 170 S CB -0.669 62.468 63.200 -0.104 0.000 0.833 170 S HN 0.707 nan 8.310 nan 0.000 0.466 171 T N 0.680 115.119 114.554 -0.190 0.000 2.904 171 T HA 0.105 4.455 4.350 0.001 0.000 0.267 171 T C 1.887 176.438 174.700 -0.248 0.000 1.059 171 T CA 0.996 62.918 62.100 -0.298 0.000 1.137 171 T CB -0.466 68.213 68.868 -0.315 0.000 0.879 171 T HN 0.397 nan 8.240 nan 0.000 0.467 172 L N 0.162 121.325 121.223 -0.100 0.000 2.072 172 L HA -0.004 4.336 4.340 0.001 0.000 0.205 172 L C 3.140 179.915 176.870 -0.158 0.000 1.079 172 L CA 1.424 56.254 54.840 -0.016 0.000 0.752 172 L CB -0.678 41.364 42.059 -0.029 0.000 0.906 172 L HN 0.387 nan 8.230 nan 0.000 0.436 173 Q N -0.437 119.175 119.800 -0.313 0.000 2.124 173 Q HA -0.176 4.164 4.340 0.001 0.000 0.202 173 Q C 2.361 178.131 176.000 -0.384 0.000 0.977 173 Q CA 1.691 57.136 55.803 -0.597 0.000 0.850 173 Q CB 0.010 28.428 28.738 -0.533 0.000 0.901 173 Q HN 0.382 nan 8.270 nan 0.000 0.429 174 S N 0.002 115.513 115.700 -0.315 0.000 2.419 174 S HA -0.073 4.398 4.470 0.001 0.000 0.233 174 S C 0.907 175.311 174.600 -0.326 0.000 1.016 174 S CA 0.768 58.770 58.200 -0.330 0.000 0.974 174 S CB -0.056 62.863 63.200 -0.469 0.000 0.786 174 S HN 0.274 nan 8.310 nan 0.000 0.492 175 F N 1.394 121.254 119.950 -0.150 0.000 2.692 175 F HA 0.229 4.756 4.527 0.001 0.000 0.303 175 F C 0.789 176.611 175.800 0.037 0.000 1.114 175 F CA -0.512 57.408 58.000 -0.135 0.000 1.361 175 F CB -0.521 38.316 39.000 -0.270 0.000 1.063 175 F HN 0.028 nan 8.300 nan 0.000 0.550 176 D N 0.339 120.867 120.400 0.213 0.000 2.775 176 D HA -0.177 4.463 4.640 0.001 0.000 0.235 176 D C -1.069 175.537 176.300 0.511 0.000 1.120 176 D CA 0.291 54.545 54.000 0.423 0.000 0.708 176 D CB -1.103 40.067 40.800 0.616 0.000 1.084 176 D HN 0.018 nan 8.370 nan 0.000 0.434 177 V N 2.195 122.208 119.914 0.165 0.000 2.380 177 V HA 0.364 4.484 4.120 0.001 0.000 0.286 177 V C -0.425 175.617 176.094 -0.086 0.000 1.015 177 V CA -0.651 61.734 62.300 0.141 0.000 0.834 177 V CB 1.060 32.905 31.823 0.036 0.000 1.009 177 V HN 0.105 nan 8.190 nan 0.000 0.428 178 Y N 3.370 123.717 120.300 0.078 0.000 2.491 178 Y HA 0.661 5.212 4.550 0.001 0.000 0.334 178 Y C 0.867 176.785 175.900 0.031 0.000 0.969 178 Y CA -0.504 57.625 58.100 0.048 0.000 1.241 178 Y CB 1.303 39.790 38.460 0.046 0.000 1.105 178 Y HN 0.718 nan 8.280 nan 0.000 0.503 179 A N 2.625 125.510 122.820 0.108 0.000 2.507 179 A HA 0.224 4.544 4.320 0.001 0.000 0.235 179 A C 0.339 177.965 177.584 0.070 0.000 1.070 179 A CA -0.098 51.985 52.037 0.076 0.000 0.768 179 A CB 0.231 19.254 19.000 0.037 0.000 1.011 179 A HN 0.653 nan 8.150 nan 0.000 0.502 180 E N 2.519 122.739 120.200 0.033 0.000 3.037 180 E HA 0.235 4.585 4.350 0.001 0.000 0.220 180 E C 0.524 177.161 176.600 0.061 0.000 1.142 180 E CA -0.158 56.264 56.400 0.036 0.000 0.888 180 E CB 0.788 30.477 29.700 -0.018 0.000 1.329 180 E HN 0.675 nan 8.360 nan 0.000 0.409 181 L N 0.441 121.694 121.223 0.050 0.000 2.187 181 L HA -0.191 4.150 4.340 0.001 0.000 0.213 181 L C 2.136 179.034 176.870 0.046 0.000 1.100 181 L CA 1.603 56.466 54.840 0.040 0.000 0.765 181 L CB -0.298 41.775 42.059 0.024 0.000 0.904 181 L HN 0.239 nan 8.230 nan 0.000 0.437 182 S N -1.096 114.640 115.700 0.059 0.000 2.562 182 S HA -0.050 4.420 4.470 0.001 0.000 0.221 182 S C 0.591 175.227 174.600 0.060 0.000 0.975 182 S CA -0.461 57.765 58.200 0.043 0.000 0.918 182 S CB -0.487 62.734 63.200 0.036 0.000 0.772 182 S HN 0.199 nan 8.310 nan 0.000 0.531 183 F N 3.407 123.323 119.950 -0.055 0.000 2.538 183 F HA 0.362 4.889 4.527 0.001 0.000 0.371 183 F C -0.038 175.696 175.800 -0.110 0.000 1.087 183 F CA 0.415 58.371 58.000 -0.074 0.000 1.250 183 F CB 0.653 39.603 39.000 -0.083 0.000 1.110 183 F HN -0.052 nan 8.300 nan 0.000 0.570 184 T N 8.144 122.285 114.554 -0.688 0.000 2.912 184 T HA 0.291 4.641 4.350 0.001 0.000 0.326 184 T C -2.588 171.609 174.700 -0.839 0.000 1.080 184 T CA -1.300 60.470 62.100 -0.551 0.000 1.000 184 T CB 1.045 69.717 68.868 -0.326 0.000 1.008 184 T HN 0.304 nan 8.240 nan 0.000 0.473 185 P HA 0.064 nan 4.420 nan 0.000 0.262 185 P C 0.230 177.298 177.300 -0.386 0.000 1.182 185 P CA -0.312 62.263 63.100 -0.875 0.000 0.761 185 P CB 0.381 31.225 31.700 -1.427 0.000 0.795 186 R N 1.236 121.728 120.500 -0.014 0.000 2.734 186 R HA 0.262 4.602 4.340 0.001 0.000 0.266 186 R C 0.104 176.522 176.300 0.197 0.000 1.044 186 R CA -0.090 56.058 56.100 0.081 0.000 1.128 186 R CB -0.541 29.816 30.300 0.095 0.000 1.010 186 R HN 0.438 nan 8.270 nan 0.000 0.461 187 T N -2.472 112.130 114.554 0.081 0.000 3.331 187 T HA 0.087 4.438 4.350 0.001 0.000 0.282 187 T C -0.335 174.393 174.700 0.048 0.000 1.010 187 T CA -0.568 61.581 62.100 0.081 0.000 0.928 187 T CB -0.095 68.789 68.868 0.027 0.000 1.154 187 T HN 0.770 nan 8.240 nan 0.000 0.516 188 D N -0.263 120.158 120.400 0.036 0.000 2.593 188 D HA 0.115 4.755 4.640 0.001 0.000 0.241 188 D C -0.090 176.203 176.300 -0.012 0.000 1.257 188 D CA -0.414 53.590 54.000 0.006 0.000 0.828 188 D CB -0.393 40.404 40.800 -0.005 0.000 1.049 188 D HN 0.132 nan 8.370 nan 0.000 0.490 189 T N 0.304 114.851 114.554 -0.012 0.000 2.928 189 T HA 0.340 4.690 4.350 0.001 0.000 0.305 189 T C 0.213 174.886 174.700 -0.045 0.000 1.035 189 T CA -0.045 62.020 62.100 -0.059 0.000 1.145 189 T CB 1.434 70.256 68.868 -0.077 0.000 0.963 189 T HN 0.013 nan 8.240 nan 0.000 0.545 190 V N 3.823 123.704 119.914 -0.056 0.000 2.808 190 V HA 0.366 4.487 4.120 0.001 0.000 0.308 190 V C 0.096 176.169 176.094 -0.034 0.000 1.099 190 V CA -1.296 60.981 62.300 -0.037 0.000 0.920 190 V CB 1.897 33.702 31.823 -0.029 0.000 1.014 190 V HN 0.902 nan 8.190 nan 0.000 0.425 191 N N 2.797 121.482 118.700 -0.024 0.000 2.708 191 N HA -0.208 4.532 4.740 0.001 0.000 0.249 191 N C 1.089 176.607 175.510 0.013 0.000 1.097 191 N CA 1.926 54.968 53.050 -0.014 0.000 0.710 191 N CB -1.015 37.466 38.487 -0.010 0.000 1.032 191 N HN 1.805 nan 8.380 nan 0.000 0.551 192 G N -2.246 106.541 108.800 -0.021 0.000 2.160 192 G HA2 -0.244 3.717 3.960 0.001 0.000 0.244 192 G HA3 -0.244 3.717 3.960 0.001 0.000 0.244 192 G C 0.066 174.888 174.900 -0.131 0.000 1.022 192 G CA 1.006 46.087 45.100 -0.032 0.000 0.741 192 G HN 0.939 nan 8.290 nan 0.000 0.508 193 T N -1.643 112.815 114.554 -0.161 0.000 2.840 193 T HA 0.898 5.248 4.350 0.001 0.000 0.317 193 T C -0.915 173.660 174.700 -0.208 0.000 1.401 193 T CA 0.801 62.733 62.100 -0.281 0.000 1.028 193 T CB 1.474 70.210 68.868 -0.220 0.000 1.317 193 T HN 2.036 nan 8.240 nan 0.000 0.495 194 A N 3.411 126.083 122.820 -0.247 0.000 2.599 194 A HA 0.840 5.160 4.320 0.001 0.000 0.294 194 A C -3.136 174.357 177.584 -0.151 0.000 1.055 194 A CA -1.197 50.750 52.037 -0.150 0.000 0.683 194 A CB 1.312 20.248 19.000 -0.106 0.000 1.278 194 A HN 0.589 nan 8.150 nan 0.000 0.412 195 P HA 0.302 nan 4.420 nan 0.000 0.288 195 P C 1.038 178.304 177.300 -0.056 0.000 1.291 195 P CA 0.690 63.758 63.100 -0.054 0.000 0.766 195 P CB 0.635 32.319 31.700 -0.027 0.000 1.242 196 A N 0.673 123.471 122.820 -0.037 0.000 1.898 196 A HA -0.164 4.156 4.320 0.001 0.000 0.216 196 A C 1.349 178.917 177.584 -0.026 0.000 1.181 196 A CA 1.747 53.766 52.037 -0.031 0.000 0.620 196 A CB -1.737 17.249 19.000 -0.023 0.000 0.819 196 A HN 0.727 nan 8.150 nan 0.000 0.442 197 N N 1.361 120.050 118.700 -0.019 0.000 3.115 197 N HA 0.039 4.779 4.740 0.001 0.000 0.305 197 N C -0.168 175.336 175.510 -0.010 0.000 1.305 197 N CA 0.852 53.895 53.050 -0.012 0.000 1.154 197 N CB -1.036 37.449 38.487 -0.004 0.000 1.454 197 N HN 0.447 nan 8.380 nan 0.000 0.551 198 T N -3.787 110.756 114.554 -0.019 0.000 2.930 198 T HA 0.608 4.958 4.350 0.001 0.000 0.290 198 T C -0.498 174.203 174.700 0.001 0.000 1.052 198 T CA -0.882 61.210 62.100 -0.014 0.000 1.017 198 T CB 1.679 70.512 68.868 -0.059 0.000 1.137 198 T HN -0.096 nan 8.240 nan 0.000 0.511 199 V N 2.161 122.093 119.914 0.031 0.000 2.378 199 V HA 0.531 4.652 4.120 0.001 0.000 0.288 199 V C -1.089 175.085 176.094 0.133 0.000 1.016 199 V CA -0.729 61.579 62.300 0.013 0.000 0.840 199 V CB 0.955 32.759 31.823 -0.031 0.000 0.994 199 V HN 0.909 nan 8.190 nan 0.000 0.431 200 W N 6.239 127.405 121.300 -0.223 0.000 2.664 200 W HA 0.357 5.017 4.660 0.001 0.000 0.314 200 W C 0.356 176.779 176.519 -0.160 0.000 1.010 200 W CA -0.445 56.783 57.345 -0.194 0.000 1.306 200 W CB 0.725 30.106 29.460 -0.130 0.000 1.254 200 W HN 0.903 nan 8.180 nan 0.000 0.404 201 H N 1.721 120.233 119.070 -0.930 0.000 3.080 201 H HA -0.185 4.371 4.556 0.001 0.000 0.254 201 H C 1.146 175.947 175.328 -0.877 0.000 1.179 201 H CA 1.988 57.480 56.048 -0.925 0.000 1.144 201 H CB -1.556 27.875 29.762 -0.553 0.000 1.261 201 H HN 0.440 nan 8.280 nan 0.000 0.333 202 T N -2.536 111.483 114.554 -0.891 0.000 3.170 202 T HA 0.549 4.900 4.350 0.001 0.000 0.288 202 T C 0.896 175.109 174.700 -0.812 0.000 0.992 202 T CA 0.402 62.119 62.100 -0.638 0.000 0.909 202 T CB 1.703 70.407 68.868 -0.274 0.000 1.133 202 T HN 0.715 nan 8.240 nan 0.000 0.530 203 G N 0.545 108.502 108.800 -1.405 0.000 2.322 203 G HA2 0.556 4.516 3.960 0.001 0.000 0.295 203 G HA3 0.556 4.516 3.960 0.001 0.000 0.295 203 G C -1.129 173.568 174.900 -0.339 0.000 1.369 203 G CA -0.430 44.253 45.100 -0.695 0.000 0.821 203 G HN 0.565 nan 8.290 nan 0.000 0.536 204 A N -0.395 122.496 122.820 0.119 0.000 2.498 204 A HA 0.533 4.853 4.320 0.001 0.000 0.239 204 A C 0.339 178.004 177.584 0.134 0.000 1.068 204 A CA 0.354 52.526 52.037 0.225 0.000 0.766 204 A CB -0.186 18.918 19.000 0.173 0.000 1.003 204 A HN 0.655 nan 8.150 nan 0.000 0.497 205 N N 0.509 119.329 118.700 0.201 0.000 2.372 205 N HA 0.548 5.289 4.740 0.001 0.000 0.285 205 N C -0.412 175.221 175.510 0.205 0.000 1.008 205 N CA -0.240 52.938 53.050 0.213 0.000 0.880 205 N CB 1.886 40.553 38.487 0.301 0.000 1.239 205 N HN 0.852 nan 8.380 nan 0.000 0.484 206 A N 1.973 124.886 122.820 0.155 0.000 2.295 206 A HA 0.540 4.860 4.320 0.001 0.000 0.318 206 A C -0.288 177.331 177.584 0.058 0.000 1.134 206 A CA -0.542 51.559 52.037 0.106 0.000 0.827 206 A CB 0.385 19.421 19.000 0.061 0.000 1.136 206 A HN 0.551 nan 8.150 nan 0.000 0.493 207 L N 1.326 122.534 121.223 -0.026 0.000 2.456 207 L HA 0.344 4.684 4.340 0.001 0.000 0.272 207 L C 1.154 177.762 176.870 -0.437 0.000 1.189 207 L CA 0.808 55.432 54.840 -0.361 0.000 0.846 207 L CB 0.382 42.300 42.059 -0.234 0.000 1.111 207 L HN 0.782 nan 8.230 nan 0.000 0.475 208 A N 1.851 124.179 122.820 -0.821 0.000 2.477 208 A HA 0.320 4.640 4.320 0.001 0.000 0.246 208 A C 1.072 178.539 177.584 -0.196 0.000 1.078 208 A CA 0.408 52.250 52.037 -0.325 0.000 0.770 208 A CB 0.098 19.011 19.000 -0.146 0.000 1.011 208 A HN 0.898 nan 8.150 nan 0.000 0.494 209 S N 1.395 117.048 115.700 -0.078 0.000 2.503 209 S HA 0.048 4.519 4.470 0.001 0.000 0.217 209 S C 0.632 175.229 174.600 -0.004 0.000 0.999 209 S CA 0.773 58.952 58.200 -0.035 0.000 0.914 209 S CB -0.138 63.054 63.200 -0.013 0.000 0.782 209 S HN 0.625 nan 8.310 nan 0.000 0.520 210 T N 3.308 117.867 114.554 0.008 0.000 2.744 210 T HA 0.700 5.051 4.350 0.001 0.000 0.291 210 T C 0.187 174.917 174.700 0.049 0.000 0.957 210 T CA -0.245 61.872 62.100 0.029 0.000 1.002 210 T CB 1.231 70.118 68.868 0.032 0.000 0.919 210 T HN 0.521 nan 8.240 nan 0.000 0.468 211 A N 2.371 125.225 122.820 0.057 0.000 2.483 211 A HA 0.546 4.866 4.320 0.001 0.000 0.238 211 A C 1.613 179.233 177.584 0.060 0.000 1.070 211 A CA 0.346 52.431 52.037 0.081 0.000 0.770 211 A CB -0.656 18.391 19.000 0.078 0.000 1.008 211 A HN 1.565 nan 8.150 nan 0.000 0.497 212 G N 1.271 110.102 108.800 0.051 0.000 2.225 212 G HA2 -0.198 3.763 3.960 0.001 0.000 0.254 212 G HA3 -0.198 3.763 3.960 0.001 0.000 0.254 212 G C -0.093 174.805 174.900 -0.003 0.000 0.988 212 G CA 0.484 45.582 45.100 -0.003 0.000 0.625 212 G HN 0.850 nan 8.290 nan 0.000 0.527 213 D N 2.312 122.741 120.400 0.047 0.000 2.256 213 D HA 0.513 5.154 4.640 0.001 0.000 0.250 213 D C -1.632 174.720 176.300 0.087 0.000 1.093 213 D CA -1.311 52.726 54.000 0.062 0.000 0.882 213 D CB 1.719 42.569 40.800 0.083 0.000 1.185 213 D HN 0.194 nan 8.370 nan 0.000 0.437 214 P HA 0.175 nan 4.420 nan 0.000 0.274 214 P C -1.084 176.161 177.300 -0.092 0.000 1.237 214 P CA -0.263 62.737 63.100 -0.166 0.000 0.793 214 P CB 0.532 32.097 31.700 -0.224 0.000 0.977 215 Y N -1.324 118.676 120.300 -0.501 0.000 2.638 215 Y HA 0.758 5.308 4.550 0.001 0.000 0.335 215 Y C -1.649 173.795 175.900 -0.761 0.000 1.155 215 Y CA -1.602 56.257 58.100 -0.400 0.000 1.046 215 Y CB 0.856 39.294 38.460 -0.037 0.000 1.303 215 Y HN 0.111 nan 8.280 nan 0.000 0.460 216 F N 1.549 121.587 119.950 0.146 0.000 2.569 216 F HA 0.712 5.239 4.527 0.001 0.000 0.312 216 F C -0.883 175.171 175.800 0.424 0.000 1.109 216 F CA -1.120 56.922 58.000 0.069 0.000 0.919 216 F CB 2.203 41.036 39.000 -0.277 0.000 1.211 216 F HN 0.377 nan 8.300 nan 0.000 0.446 217 I N 2.704 123.658 120.570 0.640 0.000 2.439 217 I HA 0.549 4.719 4.170 0.001 0.000 0.283 217 I C -0.247 176.079 176.117 0.347 0.000 1.023 217 I CA -0.881 60.740 61.300 0.535 0.000 1.100 217 I CB 1.623 39.925 38.000 0.502 0.000 1.238 217 I HN 0.767 nan 8.210 nan 0.000 0.445 218 A N 4.900 127.694 122.820 -0.044 0.000 2.388 218 A HA 0.215 4.535 4.320 0.001 0.000 0.257 218 A C 0.350 177.863 177.584 -0.118 0.000 1.095 218 A CA -0.289 51.340 52.037 -0.679 0.000 0.791 218 A CB 0.184 18.205 19.000 -1.632 0.000 1.029 218 A HN 0.753 nan 8.150 nan 0.000 0.489 219 N N 0.975 119.617 118.700 -0.097 0.000 2.347 219 N HA 0.168 4.908 4.740 0.001 0.000 0.278 219 N C 1.222 176.755 175.510 0.038 0.000 1.367 219 N CA 1.868 54.969 53.050 0.085 0.000 0.898 219 N CB -0.216 38.332 38.487 0.101 0.000 1.203 219 N HN 1.412 nan 8.380 nan 0.000 0.491 220 G N 2.632 111.473 108.800 0.068 0.000 2.176 220 G HA2 -0.268 3.692 3.960 0.001 0.000 0.253 220 G HA3 -0.268 3.692 3.960 0.001 0.000 0.253 220 G C 0.528 175.308 174.900 -0.199 0.000 0.979 220 G CA 0.251 45.295 45.100 -0.092 0.000 0.641 220 G HN 0.646 nan 8.290 nan 0.000 0.530 221 W N 0.884 122.171 121.300 -0.022 0.000 3.127 221 W HA 0.539 5.200 4.660 0.001 0.000 0.344 221 W C 1.607 178.146 176.519 0.033 0.000 1.151 221 W CA 0.053 57.374 57.345 -0.040 0.000 1.765 221 W CB 0.621 30.003 29.460 -0.131 0.000 1.085 221 W HN 0.491 nan 8.180 nan 0.000 0.596 222 G N 0.801 109.769 108.800 0.280 0.000 2.537 222 G HA2 0.469 4.429 3.960 0.001 0.000 0.297 222 G HA3 0.469 4.429 3.960 0.001 0.000 0.297 222 G C -2.578 172.430 174.900 0.179 0.000 1.310 222 G CA -1.160 44.102 45.100 0.270 0.000 1.027 222 G HN -0.350 nan 8.290 nan 0.000 0.505 223 P HA 0.316 nan 4.420 nan 0.000 0.271 223 P C -0.778 176.590 177.300 0.113 0.000 1.218 223 P CA -0.040 63.119 63.100 0.097 0.000 0.780 223 P CB 0.854 32.642 31.700 0.145 0.000 0.901 224 K N 1.510 121.905 120.400 -0.009 0.000 2.477 224 K HA 0.571 4.892 4.320 0.001 0.000 0.255 224 K C -1.287 175.266 176.600 -0.077 0.000 0.952 224 K CA -0.575 55.767 56.287 0.093 0.000 0.826 224 K CB 1.807 34.387 32.500 0.133 0.000 1.331 224 K HN 0.317 nan 8.250 nan 0.000 0.437 225 Y N 0.890 121.268 120.300 0.130 0.000 2.442 225 Y HA 0.417 4.968 4.550 0.001 0.000 0.344 225 Y C -0.847 175.100 175.900 0.079 0.000 0.976 225 Y CA -1.046 57.127 58.100 0.121 0.000 1.040 225 Y CB 1.521 40.011 38.460 0.049 0.000 1.228 225 Y HN 0.349 nan 8.280 nan 0.000 0.451 226 L N 4.629 125.937 121.223 0.143 0.000 2.272 226 L HA 0.489 4.829 4.340 0.001 0.000 0.289 226 L C -0.632 176.221 176.870 -0.029 0.000 1.032 226 L CA -0.206 54.552 54.840 -0.138 0.000 0.810 226 L CB 0.541 42.176 42.059 -0.707 0.000 1.205 226 L HN 0.676 nan 8.230 nan 0.000 0.422 227 N N 2.647 121.353 118.700 0.009 0.000 2.408 227 N HA 0.269 5.009 4.740 0.001 0.000 0.280 227 N C -0.619 174.922 175.510 0.053 0.000 1.002 227 N CA -0.220 52.851 53.050 0.035 0.000 0.907 227 N CB 1.657 40.175 38.487 0.052 0.000 1.161 227 N HN 0.683 nan 8.380 nan 0.000 0.488 228 S N 2.632 118.339 115.700 0.012 0.000 2.602 228 S HA 0.108 4.579 4.470 0.001 0.000 0.240 228 S C 1.243 175.718 174.600 -0.209 0.000 0.992 228 S CA -0.396 57.779 58.200 -0.040 0.000 0.971 228 S CB 0.435 63.655 63.200 0.034 0.000 0.855 228 S HN 0.619 nan 8.310 nan 0.000 0.481 229 Q N 0.442 120.072 119.800 -0.283 0.000 2.123 229 Q HA -0.006 4.334 4.340 0.001 0.000 0.199 229 Q C -0.433 175.049 176.000 -0.864 0.000 0.966 229 Q CA 1.062 56.473 55.803 -0.653 0.000 0.845 229 Q CB -0.006 28.187 28.738 -0.909 0.000 0.907 229 Q HN 0.635 nan 8.270 nan 0.000 0.439 230 Y N -0.327 119.904 120.300 -0.116 0.000 2.490 230 Y HA 0.451 5.001 4.550 0.001 0.000 0.346 230 Y C 0.560 176.337 175.900 -0.206 0.000 1.023 230 Y CA -0.204 57.795 58.100 -0.168 0.000 1.142 230 Y CB 0.867 39.261 38.460 -0.111 0.000 1.126 230 Y HN 0.199 nan 8.280 nan 0.000 0.647 231 G N 0.018 108.676 108.800 -0.236 0.000 2.693 231 G HA2 -0.278 3.683 3.960 0.001 0.000 0.226 231 G HA3 -0.278 3.683 3.960 0.001 0.000 0.226 231 G C -1.275 173.478 174.900 -0.246 0.000 1.354 231 G CA -0.910 44.007 45.100 -0.306 0.000 0.873 231 G HN 0.197 nan 8.290 nan 0.000 0.562 232 Y N 1.470 121.737 120.300 -0.056 0.000 2.320 232 Y HA 0.636 5.186 4.550 0.001 0.000 0.334 232 Y C 0.993 176.774 175.900 -0.197 0.000 1.055 232 Y CA -0.290 57.688 58.100 -0.202 0.000 1.143 232 Y CB 1.675 39.877 38.460 -0.431 0.000 1.193 232 Y HN 0.563 nan 8.280 nan 0.000 0.477 233 Q N 3.561 123.411 119.800 0.085 0.000 2.331 233 Q HA 0.610 4.950 4.340 0.001 0.000 0.272 233 Q C -1.370 174.658 176.000 0.046 0.000 1.062 233 Q CA -0.688 55.144 55.803 0.048 0.000 0.806 233 Q CB 2.953 31.716 28.738 0.042 0.000 1.312 233 Q HN 0.611 nan 8.270 nan 0.000 0.431 234 I N 2.335 122.944 120.570 0.065 0.000 2.362 234 I HA 0.366 4.537 4.170 0.001 0.000 0.289 234 I C -0.560 175.579 176.117 0.036 0.000 0.994 234 I CA -1.003 60.351 61.300 0.091 0.000 1.158 234 I CB 1.634 39.755 38.000 0.201 0.000 1.315 234 I HN 0.237 nan 8.210 nan 0.000 0.451 235 V N 5.400 125.340 119.914 0.043 0.000 2.427 235 V HA 0.596 4.716 4.120 0.001 0.000 0.286 235 V C 0.418 176.540 176.094 0.047 0.000 1.034 235 V CA -0.547 61.732 62.300 -0.035 0.000 0.893 235 V CB 1.453 33.218 31.823 -0.096 0.000 0.982 235 V HN 0.827 nan 8.190 nan 0.000 0.452 236 A N 7.115 129.891 122.820 -0.074 0.000 2.399 236 A HA 0.757 5.077 4.320 0.001 0.000 0.327 236 A C -2.710 174.737 177.584 -0.229 0.000 1.367 236 A CA -1.721 50.286 52.037 -0.050 0.000 0.842 236 A CB 0.512 19.485 19.000 -0.045 0.000 1.142 236 A HN 0.628 nan 8.150 nan 0.000 0.495 237 P HA 0.144 nan 4.420 nan 0.000 0.267 237 P C -0.010 177.336 177.300 0.076 0.000 1.205 237 P CA 0.184 63.239 63.100 -0.074 0.000 0.765 237 P CB 0.305 32.017 31.700 0.020 0.000 0.828 238 F N 1.649 121.549 119.950 -0.084 0.000 2.553 238 F HA 0.156 4.684 4.527 0.001 0.000 0.282 238 F C 0.763 176.607 175.800 0.074 0.000 1.089 238 F CA 0.367 58.268 58.000 -0.165 0.000 1.411 238 F CB 0.083 38.614 39.000 -0.782 0.000 1.125 238 F HN -0.013 nan 8.300 nan 0.000 0.610 239 V N 0.535 120.532 119.914 0.139 0.000 2.686 239 V HA 0.510 4.631 4.120 0.001 0.000 0.306 239 V C -0.121 175.891 176.094 -0.138 0.000 1.065 239 V CA -0.687 61.627 62.300 0.023 0.000 0.894 239 V CB 1.613 33.277 31.823 -0.264 0.000 1.004 239 V HN 0.233 nan 8.190 nan 0.000 0.424 240 T N 0.996 115.487 114.554 -0.104 0.000 2.773 240 T HA 0.749 5.100 4.350 0.001 0.000 0.278 240 T C 1.246 175.868 174.700 -0.131 0.000 1.011 240 T CA 0.055 62.079 62.100 -0.127 0.000 1.014 240 T CB 1.922 70.749 68.868 -0.068 0.000 1.293 240 T HN 0.780 nan 8.240 nan 0.000 0.554 241 A N 0.600 123.364 122.820 -0.093 0.000 1.908 241 A HA -0.017 4.304 4.320 0.001 0.000 0.218 241 A C 2.358 179.930 177.584 -0.020 0.000 1.181 241 A CA 2.575 54.577 52.037 -0.058 0.000 0.627 241 A CB -2.007 16.975 19.000 -0.031 0.000 0.818 241 A HN 0.928 nan 8.150 nan 0.000 0.445 242 T N 0.018 114.565 114.554 -0.012 0.000 2.620 242 T HA -0.255 4.095 4.350 0.001 0.000 0.267 242 T C 2.031 176.757 174.700 0.044 0.000 1.044 242 T CA 2.238 64.345 62.100 0.011 0.000 1.161 242 T CB -0.300 68.568 68.868 -0.001 0.000 0.862 242 T HN 0.647 nan 8.240 nan 0.000 0.438 243 Q N 0.248 120.082 119.800 0.057 0.000 2.250 243 Q HA 0.403 4.743 4.340 0.001 0.000 0.200 243 Q C 2.430 178.567 176.000 0.227 0.000 0.941 243 Q CA 1.014 56.925 55.803 0.180 0.000 0.872 243 Q CB -0.346 28.572 28.738 0.300 0.000 0.965 243 Q HN 0.533 nan 8.270 nan 0.000 0.480 244 A N 0.097 122.928 122.820 0.019 0.000 1.970 244 A HA -0.135 4.186 4.320 0.001 0.000 0.216 244 A C 0.773 178.431 177.584 0.125 0.000 1.170 244 A CA 0.894 52.920 52.037 -0.017 0.000 0.645 244 A CB -0.113 18.671 19.000 -0.359 0.000 0.816 244 A HN 0.390 nan 8.150 nan 0.000 0.447 245 Q N -0.892 118.957 119.800 0.081 0.000 1.932 245 Q HA -0.304 4.036 4.340 0.001 0.000 0.407 245 Q C 0.800 176.856 176.000 0.093 0.000 0.787 245 Q CA 1.573 57.428 55.803 0.085 0.000 0.852 245 Q CB -1.239 27.562 28.738 0.104 0.000 3.472 245 Q HN 0.839 nan 8.270 nan 0.000 0.793 246 D N 0.356 120.817 120.400 0.102 0.000 2.350 246 D HA -0.105 4.535 4.640 0.001 0.000 0.216 246 D C 1.537 177.911 176.300 0.125 0.000 0.968 246 D CA 1.755 55.813 54.000 0.096 0.000 0.894 246 D CB -0.449 40.397 40.800 0.077 0.000 0.909 246 D HN 0.661 nan 8.370 nan 0.000 0.520 247 T N -1.786 112.876 114.554 0.180 0.000 3.007 247 T HA -0.197 4.154 4.350 0.001 0.000 0.270 247 T C 0.998 175.866 174.700 0.281 0.000 1.107 247 T CA 0.570 62.811 62.100 0.235 0.000 1.118 247 T CB -0.626 68.453 68.868 0.351 0.000 0.889 247 T HN 0.141 nan 8.240 nan 0.000 0.506 248 N N 1.377 120.203 118.700 0.211 0.000 2.708 248 N HA -0.183 4.557 4.740 0.001 0.000 0.255 248 N C -0.657 174.991 175.510 0.230 0.000 1.046 248 N CA 1.015 54.162 53.050 0.161 0.000 0.715 248 N CB -1.998 36.568 38.487 0.132 0.000 0.895 248 N HN 0.970 nan 8.380 nan 0.000 0.545 249 Y N -2.497 117.788 120.300 -0.026 0.000 2.670 249 Y HA 0.770 5.321 4.550 0.001 0.000 0.334 249 Y C -0.450 175.388 175.900 -0.102 0.000 1.185 249 Y CA -0.478 57.583 58.100 -0.064 0.000 1.053 249 Y CB 0.492 38.901 38.460 -0.084 0.000 1.298 249 Y HN 0.179 nan 8.280 nan 0.000 0.459 250 T N 0.652 115.110 114.554 -0.159 0.000 2.916 250 T HA 0.793 5.144 4.350 0.001 0.000 0.292 250 T C -1.711 172.904 174.700 -0.142 0.000 1.055 250 T CA -0.677 61.275 62.100 -0.248 0.000 1.009 250 T CB 2.075 70.867 68.868 -0.126 0.000 1.118 250 T HN 1.105 nan 8.240 nan 0.000 0.497 251 L N 1.205 122.343 121.223 -0.142 0.000 2.505 251 L HA 0.819 5.160 4.340 0.001 0.000 0.259 251 L C -0.887 175.900 176.870 -0.139 0.000 0.952 251 L CA 0.343 55.130 54.840 -0.088 0.000 0.840 251 L CB 2.008 44.078 42.059 0.017 0.000 1.358 251 L HN 1.421 nan 8.230 nan 0.000 0.409 252 S N 0.610 116.163 115.700 -0.245 0.000 2.683 252 S HA 0.664 5.134 4.470 0.001 0.000 0.264 252 S C -0.897 173.338 174.600 -0.608 0.000 1.066 252 S CA -0.256 57.571 58.200 -0.621 0.000 0.846 252 S CB 0.849 63.823 63.200 -0.376 0.000 1.114 252 S HN 1.116 nan 8.310 nan 0.000 0.476 253 T N -0.447 113.669 114.554 -0.730 0.000 2.895 253 T HA 0.791 5.141 4.350 0.001 0.000 0.283 253 T C -0.385 174.132 174.700 -0.306 0.000 1.014 253 T CA -0.798 61.061 62.100 -0.402 0.000 1.037 253 T CB 0.683 69.395 68.868 -0.259 0.000 1.006 253 T HN 0.707 nan 8.240 nan 0.000 0.468 254 I N 2.168 122.567 120.570 -0.284 0.000 2.418 254 I HA 0.360 4.531 4.170 0.001 0.000 0.287 254 I C -0.089 175.884 176.117 -0.241 0.000 1.008 254 I CA -0.789 60.340 61.300 -0.285 0.000 1.104 254 I CB 2.090 39.830 38.000 -0.433 0.000 1.264 254 I HN 0.665 nan 8.210 nan 0.000 0.438 255 S N 7.184 122.784 115.700 -0.167 0.000 2.565 255 S HA 0.775 5.245 4.470 0.001 0.000 0.290 255 S C -0.393 174.108 174.600 -0.164 0.000 1.150 255 S CA -0.716 57.331 58.200 -0.255 0.000 1.058 255 S CB 1.685 64.785 63.200 -0.167 0.000 1.032 255 S HN 0.461 nan 8.310 nan 0.000 0.510 256 M N 1.943 121.402 119.600 -0.235 0.000 2.501 256 M HA 0.424 4.904 4.480 0.001 0.000 0.293 256 M C -0.146 176.153 176.300 -0.000 0.000 1.192 256 M CA -0.590 54.665 55.300 -0.075 0.000 0.886 256 M CB 2.407 34.985 32.600 -0.037 0.000 1.710 256 M HN 0.718 nan 8.290 nan 0.000 0.457 257 S N 0.013 115.638 115.700 -0.125 0.000 2.738 257 S HA 0.703 5.174 4.470 0.001 0.000 0.284 257 S C 0.199 174.866 174.600 0.112 0.000 1.146 257 S CA -0.523 57.605 58.200 -0.121 0.000 0.997 257 S CB 1.086 63.907 63.200 -0.632 0.000 1.081 257 S HN 0.773 nan 8.310 nan 0.000 0.553 258 T N -1.023 113.690 114.554 0.265 0.000 2.788 258 T HA 0.400 4.750 4.350 0.001 0.000 0.287 258 T C -0.011 174.727 174.700 0.063 0.000 1.007 258 T CA -0.554 61.669 62.100 0.206 0.000 1.005 258 T CB -0.018 69.018 68.868 0.280 0.000 1.012 258 T HN 0.610 nan 8.240 nan 0.000 0.530 259 T N 3.890 118.410 114.554 -0.056 0.000 2.727 259 T HA 0.449 4.800 4.350 0.001 0.000 0.298 259 T C -1.823 172.664 174.700 -0.355 0.000 0.942 259 T CA -0.755 61.209 62.100 -0.226 0.000 0.997 259 T CB 0.630 69.369 68.868 -0.215 0.000 0.917 259 T HN 0.609 nan 8.240 nan 0.000 0.487 260 P HA 0.292 nan 4.420 nan 0.000 0.282 260 P C -0.015 176.969 177.300 -0.526 0.000 1.287 260 P CA -0.652 61.959 63.100 -0.815 0.000 0.792 260 P CB 0.623 31.162 31.700 -1.936 0.000 1.163 261 S N -0.326 115.112 115.700 -0.436 0.000 2.552 261 S HA 0.140 4.610 4.470 0.001 0.000 0.289 261 S C 1.007 175.450 174.600 -0.260 0.000 1.304 261 S CA 1.313 59.352 58.200 -0.268 0.000 1.063 261 S CB -1.240 61.852 63.200 -0.178 0.000 0.848 261 S HN 0.957 nan 8.310 nan 0.000 0.499 262 T N 0.178 114.614 114.554 -0.197 0.000 7.880 262 T HA -0.215 4.136 4.350 0.001 0.000 0.303 262 T C 0.091 174.680 174.700 -0.184 0.000 2.087 262 T CA 0.911 62.909 62.100 -0.169 0.000 3.396 262 T CB -2.403 66.375 68.868 -0.149 0.000 1.703 262 T HN 0.773 nan 8.240 nan 0.000 0.997 263 V N 2.608 122.383 119.914 -0.232 0.000 2.498 263 V HA 0.601 4.721 4.120 0.001 0.000 0.279 263 V C 0.834 176.812 176.094 -0.193 0.000 1.048 263 V CA -0.021 62.152 62.300 -0.212 0.000 0.967 263 V CB 1.551 33.216 31.823 -0.264 0.000 0.988 263 V HN 0.581 nan 8.190 nan 0.000 0.473 264 T N 3.857 118.316 114.554 -0.159 0.000 2.867 264 T HA 0.404 4.754 4.350 0.001 0.000 0.282 264 T C -0.050 174.524 174.700 -0.210 0.000 1.000 264 T CA -0.404 61.586 62.100 -0.183 0.000 1.042 264 T CB 1.610 70.378 68.868 -0.166 0.000 0.973 264 T HN 0.385 nan 8.240 nan 0.000 0.465 265 V N 6.975 126.735 119.914 -0.257 0.000 2.493 265 V HA 0.137 4.258 4.120 0.001 0.000 0.292 265 V C -1.331 174.539 176.094 -0.374 0.000 1.016 265 V CA -0.996 61.127 62.300 -0.294 0.000 1.097 265 V CB -0.274 31.397 31.823 -0.253 0.000 0.947 265 V HN 0.743 nan 8.190 nan 0.000 0.479 266 P HA 0.262 nan 4.420 nan 0.000 0.276 266 P C -0.426 176.382 177.300 -0.821 0.000 1.252 266 P CA -0.349 62.249 63.100 -0.836 0.000 0.802 266 P CB 0.930 31.691 31.700 -1.564 0.000 1.035 267 T N 1.381 115.453 114.554 -0.804 0.000 2.794 267 T HA 0.401 4.751 4.350 0.001 0.000 0.280 267 T C -0.782 173.427 174.700 -0.818 0.000 0.987 267 T CA 0.008 61.739 62.100 -0.615 0.000 0.993 267 T CB 0.361 69.015 68.868 -0.357 0.000 0.939 267 T HN 0.343 nan 8.240 nan 0.000 0.449 268 W N 1.057 122.015 121.300 -0.570 0.000 2.719 268 W HA 0.700 5.360 4.660 0.001 0.000 0.352 268 W C 0.264 176.485 176.519 -0.498 0.000 1.085 268 W CA -0.710 56.262 57.345 -0.623 0.000 1.187 268 W CB 1.671 30.677 29.460 -0.756 0.000 1.417 268 W HN 0.484 nan 8.180 nan 0.000 0.557 269 S N 1.519 117.090 115.700 -0.216 0.000 2.562 269 S HA 0.708 5.179 4.470 0.001 0.000 0.274 269 S C -1.755 172.628 174.600 -0.362 0.000 1.160 269 S CA -0.641 57.515 58.200 -0.074 0.000 0.933 269 S CB 0.163 63.322 63.200 -0.067 0.000 1.100 269 S HN 0.276 nan 8.310 nan 0.000 0.468 270 F N 3.730 123.829 119.950 0.249 0.000 2.588 270 F HA 0.497 5.025 4.527 0.001 0.000 0.310 270 F C -1.701 174.183 175.800 0.140 0.000 1.082 270 F CA -1.732 56.381 58.000 0.189 0.000 0.929 270 F CB 1.831 40.956 39.000 0.208 0.000 1.254 270 F HN 0.324 nan 8.300 nan 0.000 0.455 271 P HA 0.033 nan 4.420 nan 0.000 0.219 271 P C 0.500 177.902 177.300 0.170 0.000 1.150 271 P CA 0.847 64.058 63.100 0.185 0.000 0.814 271 P CB 0.168 31.961 31.700 0.154 0.000 0.787 272 G N -0.380 108.535 108.800 0.191 0.000 2.389 272 G HA2 0.517 4.477 3.960 0.001 0.000 0.317 272 G HA3 0.517 4.477 3.960 0.001 0.000 0.317 272 G C -0.285 174.685 174.900 0.117 0.000 1.137 272 G CA -0.101 45.087 45.100 0.146 0.000 0.870 272 G HN 0.284 nan 8.290 nan 0.000 0.496 273 A N -0.316 122.550 122.820 0.076 0.000 2.547 273 A HA 0.454 4.775 4.320 0.001 0.000 0.233 273 A C 0.913 178.521 177.584 0.039 0.000 1.067 273 A CA 0.718 52.733 52.037 -0.036 0.000 0.763 273 A CB -0.551 18.430 19.000 -0.031 0.000 1.007 273 A HN 2.069 nan 8.150 nan 0.000 0.506 274 C N -1.292 117.895 119.300 -0.188 0.000 3.291 274 C HA 1.013 5.474 4.460 0.001 0.000 0.316 274 C C -0.215 174.572 174.990 -0.338 0.000 1.391 274 C CA -0.059 58.809 59.018 -0.249 0.000 1.394 274 C CB 0.939 28.492 27.740 -0.313 0.000 1.744 274 C HN 2.339 nan 8.230 nan 0.000 0.461 275 A N 0.523 123.076 122.820 -0.444 0.000 2.601 275 A HA 0.975 5.295 4.320 0.001 0.000 0.291 275 A C -1.280 176.132 177.584 -0.287 0.000 1.075 275 A CA -0.316 51.528 52.037 -0.322 0.000 0.671 275 A CB 1.130 20.109 19.000 -0.035 0.000 1.277 275 A HN 2.304 nan 8.150 nan 0.000 0.417 276 F N -1.040 118.741 119.950 -0.282 0.000 2.631 276 F HA 0.799 5.326 4.527 0.001 0.000 0.308 276 F C -0.857 174.809 175.800 -0.223 0.000 1.097 276 F CA -0.659 57.200 58.000 -0.235 0.000 0.952 276 F CB 1.838 40.754 39.000 -0.141 0.000 1.307 276 F HN 0.681 nan 8.300 nan 0.000 0.450 277 Q N 2.894 122.683 119.800 -0.020 0.000 2.325 277 Q HA 0.589 4.930 4.340 0.001 0.000 0.270 277 Q C -1.515 174.476 176.000 -0.013 0.000 1.020 277 Q CA -0.944 54.787 55.803 -0.121 0.000 0.785 277 Q CB 2.264 30.882 28.738 -0.201 0.000 1.259 277 Q HN 0.823 nan 8.270 nan 0.000 0.452 278 V N 4.584 124.502 119.914 0.006 0.000 2.599 278 V HA -0.071 4.049 4.120 0.001 0.000 0.300 278 V C 0.751 176.814 176.094 -0.051 0.000 1.034 278 V CA 0.378 62.683 62.300 0.008 0.000 1.115 278 V CB 1.217 33.045 31.823 0.008 0.000 0.934 278 V HN 0.889 nan 8.190 nan 0.000 0.485 279 Q N 2.549 122.349 119.800 -0.000 0.000 2.387 279 Q HA 0.252 4.592 4.340 0.001 0.000 0.208 279 Q C 0.641 176.684 176.000 0.071 0.000 0.935 279 Q CA 0.569 56.406 55.803 0.057 0.000 0.891 279 Q CB 0.731 29.558 28.738 0.149 0.000 1.007 279 Q HN 0.880 nan 8.270 nan 0.000 0.548 280 E N -1.047 119.199 120.200 0.078 0.000 2.314 280 E HA 0.473 4.823 4.350 0.001 0.000 0.272 280 E C -0.488 176.163 176.600 0.085 0.000 0.884 280 E CA -0.000 56.468 56.400 0.114 0.000 0.753 280 E CB 1.604 31.432 29.700 0.213 0.000 1.213 280 E HN 0.225 nan 8.360 nan 0.000 0.432 281 G N 2.689 111.548 108.800 0.098 0.000 2.545 281 G HA2 -0.164 3.797 3.960 0.001 0.000 0.216 281 G HA3 -0.164 3.797 3.960 0.001 0.000 0.216 281 G C -1.059 173.865 174.900 0.040 0.000 1.314 281 G CA -0.481 44.669 45.100 0.082 0.000 0.906 281 G HN 0.567 nan 8.290 nan 0.000 0.563 282 R N -0.909 119.604 120.500 0.022 0.000 2.518 282 R HA 0.557 4.897 4.340 0.001 0.000 0.296 282 R C -1.209 175.073 176.300 -0.030 0.000 1.080 282 R CA -0.686 55.414 56.100 0.001 0.000 0.922 282 R CB 2.284 32.585 30.300 0.002 0.000 1.184 282 R HN 0.528 nan 8.270 nan 0.000 0.445 283 V N 3.656 123.550 119.914 -0.033 0.000 2.531 283 V HA 0.367 4.488 4.120 0.001 0.000 0.301 283 V C -0.018 176.018 176.094 -0.098 0.000 1.034 283 V CA -0.901 61.360 62.300 -0.064 0.000 0.865 283 V CB 2.230 34.052 31.823 -0.001 0.000 0.995 283 V HN 0.413 nan 8.190 nan 0.000 0.424 284 V N 5.316 125.036 119.914 -0.324 0.000 2.481 284 V HA 0.553 4.673 4.120 0.001 0.000 0.286 284 V C -0.101 175.915 176.094 -0.131 0.000 1.042 284 V CA -0.424 61.672 62.300 -0.341 0.000 0.928 284 V CB 1.808 33.172 31.823 -0.765 0.000 0.986 284 V HN 0.608 nan 8.190 nan 0.000 0.462 285 V N 5.133 125.076 119.914 0.048 0.000 2.656 285 V HA 0.575 4.695 4.120 0.001 0.000 0.307 285 V C -0.694 175.502 176.094 0.171 0.000 1.051 285 V CA -0.314 62.109 62.300 0.205 0.000 0.893 285 V CB 1.936 33.911 31.823 0.253 0.000 0.999 285 V HN 1.008 nan 8.190 nan 0.000 0.426 286 Q N 5.784 125.728 119.800 0.240 0.000 2.310 286 Q HA 0.646 4.986 4.340 0.001 0.000 0.270 286 Q C -1.779 174.378 176.000 0.262 0.000 1.025 286 Q CA -0.560 55.370 55.803 0.212 0.000 0.772 286 Q CB 1.833 30.684 28.738 0.189 0.000 1.253 286 Q HN 0.798 nan 8.270 nan 0.000 0.450 287 I N 3.774 124.483 120.570 0.231 0.000 2.436 287 I HA 0.540 4.711 4.170 0.001 0.000 0.289 287 I C 0.922 177.219 176.117 0.300 0.000 1.010 287 I CA -0.475 60.974 61.300 0.249 0.000 1.098 287 I CB 1.611 39.676 38.000 0.108 0.000 1.266 287 I HN 0.978 nan 8.210 nan 0.000 0.434 288 G N 5.540 114.499 108.800 0.265 0.000 2.634 288 G HA2 -0.287 3.673 3.960 0.001 0.000 0.309 288 G HA3 -0.287 3.673 3.960 0.001 0.000 0.309 288 G C 0.369 175.376 174.900 0.178 0.000 1.265 288 G CA 0.582 45.821 45.100 0.231 0.000 0.998 288 G HN 0.684 nan 8.290 nan 0.000 0.551 289 D N 0.318 120.785 120.400 0.112 0.000 2.328 289 D HA 0.220 4.860 4.640 0.001 0.000 0.221 289 D C 0.477 176.748 176.300 -0.049 0.000 1.072 289 D CA 0.239 54.233 54.000 -0.009 0.000 0.850 289 D CB 0.105 40.845 40.800 -0.099 0.000 0.922 289 D HN 0.335 nan 8.370 nan 0.000 0.516 290 Y N 1.283 121.624 120.300 0.068 0.000 2.314 290 Y HA 0.329 4.879 4.550 0.001 0.000 0.334 290 Y C 1.107 177.045 175.900 0.063 0.000 1.266 290 Y CA -0.844 57.296 58.100 0.066 0.000 1.391 290 Y CB 0.581 39.085 38.460 0.073 0.000 1.306 290 Y HN -0.178 nan 8.280 nan 0.000 0.558 291 A N 1.566 124.524 122.820 0.229 0.000 2.425 291 A HA 0.568 4.888 4.320 0.001 0.000 0.249 291 A C 0.146 177.819 177.584 0.148 0.000 1.084 291 A CA -0.248 51.878 52.037 0.149 0.000 0.781 291 A CB -0.398 18.671 19.000 0.115 0.000 1.019 291 A HN 0.877 nan 8.150 nan 0.000 0.490 292 A N 1.890 124.783 122.820 0.121 0.000 2.466 292 A HA 0.551 4.871 4.320 0.001 0.000 0.238 292 A C 0.505 178.136 177.584 0.080 0.000 1.074 292 A CA 0.546 52.648 52.037 0.110 0.000 0.774 292 A CB -0.060 19.010 19.000 0.118 0.000 1.015 292 A HN 0.970 nan 8.150 nan 0.000 0.498 293 T N 1.221 115.808 114.554 0.055 0.000 2.993 293 T HA 0.367 4.717 4.350 0.001 0.000 0.312 293 T C -0.815 173.886 174.700 0.002 0.000 1.115 293 T CA -0.520 61.598 62.100 0.030 0.000 1.027 293 T CB 1.447 70.328 68.868 0.023 0.000 1.116 293 T HN 0.746 nan 8.240 nan 0.000 0.464 294 E N 2.302 122.500 120.200 -0.004 0.000 2.227 294 E HA 0.506 4.856 4.350 0.001 0.000 0.282 294 E C -1.171 175.422 176.600 -0.012 0.000 1.015 294 E CA -0.659 55.727 56.400 -0.023 0.000 0.823 294 E CB 0.578 30.268 29.700 -0.017 0.000 1.081 294 E HN 0.251 nan 8.360 nan 0.000 0.396 295 L N 3.011 124.228 121.223 -0.009 0.000 2.334 295 L HA 0.597 4.937 4.340 0.001 0.000 0.273 295 L C 0.555 177.422 176.870 -0.005 0.000 1.013 295 L CA -0.159 54.674 54.840 -0.011 0.000 0.816 295 L CB 1.919 43.975 42.059 -0.006 0.000 1.278 295 L HN 0.656 nan 8.230 nan 0.000 0.431 296 G N -0.362 108.429 108.800 -0.015 0.000 3.016 296 G HA2 0.543 4.503 3.960 0.001 0.000 0.270 296 G HA3 0.543 4.503 3.960 0.001 0.000 0.270 296 G C -0.860 174.013 174.900 -0.045 0.000 1.352 296 G CA -0.456 44.640 45.100 -0.007 0.000 1.060 296 G HN 0.629 nan 8.290 nan 0.000 0.538 297 S N -1.047 114.630 115.700 -0.037 0.000 2.563 297 S HA 0.375 4.845 4.470 0.001 0.000 0.294 297 S C 1.449 175.847 174.600 -0.336 0.000 1.279 297 S CA 0.690 58.822 58.200 -0.112 0.000 1.069 297 S CB 0.672 63.851 63.200 -0.035 0.000 0.828 297 S HN 2.484 nan 8.310 nan 0.000 0.497 298 G N 1.972 110.455 108.800 -0.528 0.000 2.205 298 G HA2 -0.233 3.727 3.960 0.001 0.000 0.261 298 G HA3 -0.233 3.727 3.960 0.001 0.000 0.261 298 G C -0.270 174.254 174.900 -0.626 0.000 0.980 298 G CA 0.191 44.666 45.100 -1.041 0.000 0.632 298 G HN 0.774 nan 8.290 nan 0.000 0.533 299 D N 0.237 120.426 120.400 -0.352 0.000 2.372 299 D HA 0.493 5.134 4.640 0.001 0.000 0.243 299 D C 0.486 176.581 176.300 -0.342 0.000 1.121 299 D CA 0.234 54.072 54.000 -0.270 0.000 0.898 299 D CB 1.778 42.489 40.800 -0.150 0.000 1.202 299 D HN 0.242 nan 8.370 nan 0.000 0.428 300 V N 0.768 120.454 119.914 -0.381 0.000 2.604 300 V HA 0.723 4.844 4.120 0.001 0.000 0.305 300 V C -0.052 175.748 176.094 -0.491 0.000 1.043 300 V CA -0.922 61.114 62.300 -0.441 0.000 0.888 300 V CB 1.764 33.352 31.823 -0.392 0.000 0.995 300 V HN 0.677 nan 8.190 nan 0.000 0.429 301 A N 3.938 126.296 122.820 -0.771 0.000 2.355 301 A HA 0.902 5.222 4.320 0.001 0.000 0.317 301 A C -1.373 175.804 177.584 -0.678 0.000 1.094 301 A CA -0.442 51.123 52.037 -0.788 0.000 0.764 301 A CB 1.286 19.648 19.000 -1.063 0.000 1.230 301 A HN 0.866 nan 8.150 nan 0.000 0.448 302 F N 2.204 121.665 119.950 -0.814 0.000 2.507 302 F HA 0.760 5.288 4.527 0.001 0.000 0.325 302 F C -1.259 174.249 175.800 -0.486 0.000 1.116 302 F CA -0.919 56.668 58.000 -0.688 0.000 0.930 302 F CB 1.438 39.838 39.000 -1.001 0.000 1.146 302 F HN 0.360 nan 8.300 nan 0.000 0.447 303 I N 7.921 127.777 120.570 -1.189 0.000 2.411 303 I HA 0.379 4.549 4.170 0.001 0.000 0.284 303 I C -2.380 173.172 176.117 -0.942 0.000 1.012 303 I CA -2.161 58.631 61.300 -0.846 0.000 1.119 303 I CB 1.568 39.130 38.000 -0.730 0.000 1.261 303 I HN 0.426 nan 8.210 nan 0.000 0.448 304 P HA 0.063 nan 4.420 nan 0.000 0.267 304 P C 0.379 177.616 177.300 -0.106 0.000 1.200 304 P CA -0.170 62.774 63.100 -0.261 0.000 0.772 304 P CB 0.496 32.213 31.700 0.029 0.000 0.855 305 G N 1.470 110.258 108.800 -0.020 0.000 2.353 305 G HA2 0.309 4.269 3.960 0.001 0.000 0.239 305 G HA3 0.309 4.269 3.960 0.001 0.000 0.239 305 G C 1.048 176.008 174.900 0.100 0.000 1.295 305 G CA 0.291 45.435 45.100 0.073 0.000 0.884 305 G HN 0.882 nan 8.290 nan 0.000 0.537 306 G N 0.055 108.938 108.800 0.138 0.000 2.176 306 G HA2 -0.197 3.763 3.960 0.001 0.000 0.253 306 G HA3 -0.197 3.763 3.960 0.001 0.000 0.253 306 G C 0.277 175.249 174.900 0.121 0.000 0.979 306 G CA 0.355 45.525 45.100 0.117 0.000 0.641 306 G HN 1.261 nan 8.290 nan 0.000 0.530 307 V N 1.181 121.185 119.914 0.151 0.000 2.472 307 V HA 0.452 4.572 4.120 0.001 0.000 0.290 307 V C 0.576 176.826 176.094 0.260 0.000 1.037 307 V CA -0.810 61.591 62.300 0.168 0.000 0.908 307 V CB 1.723 33.634 31.823 0.147 0.000 0.985 307 V HN 0.384 nan 8.190 nan 0.000 0.454 308 E N 4.035 124.360 120.200 0.207 0.000 2.354 308 E HA 0.506 4.857 4.350 0.001 0.000 0.269 308 E C -0.983 175.818 176.600 0.334 0.000 1.036 308 E CA -0.019 56.499 56.400 0.195 0.000 0.876 308 E CB 1.061 30.802 29.700 0.069 0.000 1.009 308 E HN 0.560 nan 8.360 nan 0.000 0.416 309 F N -0.708 119.343 119.950 0.167 0.000 2.686 309 F HA 0.635 5.162 4.527 0.001 0.000 0.311 309 F C -1.279 174.674 175.800 0.256 0.000 1.128 309 F CA -1.243 56.881 58.000 0.206 0.000 0.946 309 F CB 1.344 40.482 39.000 0.231 0.000 1.336 309 F HN 0.096 nan 8.300 nan 0.000 0.457 310 K N 1.301 121.900 120.400 0.333 0.000 2.469 310 K HA 0.589 4.910 4.320 0.001 0.000 0.254 310 K C -2.044 174.814 176.600 0.431 0.000 0.939 310 K CA -0.959 55.450 56.287 0.203 0.000 0.812 310 K CB 3.036 35.584 32.500 0.080 0.000 1.301 310 K HN 0.838 nan 8.250 nan 0.000 0.433 311 Y N -0.676 119.793 120.300 0.282 0.000 2.588 311 Y HA 0.700 5.251 4.550 0.001 0.000 0.343 311 Y C -1.289 174.723 175.900 0.187 0.000 1.065 311 Y CA -1.370 56.841 58.100 0.185 0.000 1.038 311 Y CB 1.138 39.672 38.460 0.124 0.000 1.297 311 Y HN 0.671 nan 8.280 nan 0.000 0.467 312 Y N -1.066 119.288 120.300 0.089 0.000 2.656 312 Y HA 0.713 5.263 4.550 0.001 0.000 0.334 312 Y C -1.387 174.552 175.900 0.064 0.000 1.179 312 Y CA -1.502 56.590 58.100 -0.013 0.000 1.050 312 Y CB 1.309 39.718 38.460 -0.085 0.000 1.308 312 Y HN 0.774 nan 8.280 nan 0.000 0.456 313 S N 1.118 116.927 115.700 0.182 0.000 2.438 313 S HA 0.286 4.756 4.470 0.001 0.000 0.293 313 S C 0.294 174.990 174.600 0.160 0.000 1.141 313 S CA -0.492 57.759 58.200 0.085 0.000 1.080 313 S CB 0.742 63.989 63.200 0.078 0.000 0.978 313 S HN 0.759 nan 8.310 nan 0.000 0.479 314 E N 2.833 123.066 120.200 0.056 0.000 2.230 314 E HA 0.123 4.473 4.350 0.001 0.000 0.192 314 E C 0.940 177.518 176.600 -0.037 0.000 0.987 314 E CA 0.317 56.758 56.400 0.068 0.000 0.841 314 E CB 0.022 29.740 29.700 0.029 0.000 0.783 314 E HN 0.728 nan 8.360 nan 0.000 0.481 315 A N 0.197 123.009 122.820 -0.013 0.000 2.351 315 A HA 0.138 4.459 4.320 0.001 0.000 0.257 315 A C 0.333 177.951 177.584 0.057 0.000 1.087 315 A CA -0.306 51.717 52.037 -0.023 0.000 0.798 315 A CB 0.088 19.128 19.000 0.066 0.000 1.033 315 A HN 0.047 nan 8.150 nan 0.000 0.488 316 Y N -0.098 120.338 120.300 0.227 0.000 2.333 316 Y HA 0.023 4.574 4.550 0.001 0.000 0.290 316 Y C 0.479 176.651 175.900 0.453 0.000 1.144 316 Y CA 1.658 59.937 58.100 0.297 0.000 1.228 316 Y CB -0.245 38.364 38.460 0.249 0.000 0.985 316 Y HN 0.522 nan 8.280 nan 0.000 0.542 317 F N -0.711 119.444 119.950 0.341 0.000 2.588 317 F HA 0.597 5.124 4.527 0.001 0.000 0.318 317 F C -0.824 175.095 175.800 0.199 0.000 1.155 317 F CA -0.983 57.211 58.000 0.323 0.000 0.967 317 F CB 1.240 40.390 39.000 0.250 0.000 1.236 317 F HN -0.406 nan 8.300 nan 0.000 0.455 318 S N 4.873 120.369 115.700 -0.340 0.000 2.568 318 S HA 0.608 5.078 4.470 0.001 0.000 0.293 318 S C -1.543 172.708 174.600 -0.581 0.000 1.089 318 S CA -0.938 57.093 58.200 -0.281 0.000 0.945 318 S CB 2.138 65.264 63.200 -0.123 0.000 1.077 318 S HN 0.659 nan 8.310 nan 0.000 0.485 319 K N 1.866 122.095 120.400 -0.284 0.000 2.471 319 K HA 0.658 4.978 4.320 0.001 0.000 0.252 319 K C -1.117 175.412 176.600 -0.118 0.000 0.938 319 K CA -0.646 55.515 56.287 -0.210 0.000 0.796 319 K CB 1.292 33.785 32.500 -0.012 0.000 1.161 319 K HN 0.536 nan 8.250 nan 0.000 0.425 320 V N 1.642 121.451 119.914 -0.176 0.000 2.919 320 V HA 0.635 4.756 4.120 0.001 0.000 0.316 320 V C -1.139 174.865 176.094 -0.149 0.000 1.077 320 V CA -1.176 61.041 62.300 -0.139 0.000 0.977 320 V CB 1.626 33.317 31.823 -0.220 0.000 1.039 320 V HN 0.711 nan 8.190 nan 0.000 0.441 321 L N 3.559 124.698 121.223 -0.140 0.000 2.264 321 L HA 0.667 5.008 4.340 0.001 0.000 0.289 321 L C -0.858 175.955 176.870 -0.094 0.000 1.044 321 L CA -0.138 54.560 54.840 -0.236 0.000 0.807 321 L CB 0.762 42.569 42.059 -0.419 0.000 1.192 321 L HN 0.792 nan 8.230 nan 0.000 0.425 322 F N 5.671 125.446 119.950 -0.292 0.000 2.520 322 F HA 0.704 5.231 4.527 0.001 0.000 0.322 322 F C -1.225 174.403 175.800 -0.286 0.000 1.103 322 F CA -0.645 57.194 58.000 -0.268 0.000 0.926 322 F CB 1.770 40.570 39.000 -0.333 0.000 1.154 322 F HN 0.304 nan 8.300 nan 0.000 0.453 323 V N 5.130 124.330 119.914 -1.190 0.000 2.789 323 V HA 0.792 4.912 4.120 0.001 0.000 0.311 323 V C -1.490 173.814 176.094 -1.316 0.000 1.073 323 V CA -0.134 61.543 62.300 -1.039 0.000 0.921 323 V CB 2.052 33.306 31.823 -0.948 0.000 1.009 323 V HN 0.926 nan 8.190 nan 0.000 0.426 324 S N 4.217 119.462 115.700 -0.758 0.000 2.575 324 S HA 0.557 5.028 4.470 0.001 0.000 0.278 324 S C -0.673 173.889 174.600 -0.063 0.000 1.139 324 S CA -0.050 57.906 58.200 -0.407 0.000 0.954 324 S CB 1.814 64.876 63.200 -0.230 0.000 1.054 324 S HN 1.398 nan 8.310 nan 0.000 0.483 325 S N 3.439 119.216 115.700 0.129 0.000 2.523 325 S HA 0.724 5.194 4.470 0.001 0.000 0.275 325 S C 0.571 175.254 174.600 0.138 0.000 1.281 325 S CA 0.880 59.209 58.200 0.214 0.000 1.050 325 S CB -0.298 63.069 63.200 0.278 0.000 0.937 325 S HN 2.229 nan 8.310 nan 0.000 0.492 326 G N 2.496 111.376 108.800 0.132 0.000 2.479 326 G HA2 -0.077 3.883 3.960 0.001 0.000 0.686 326 G HA3 -0.077 3.883 3.960 0.001 0.000 0.686 326 G C 0.260 175.195 174.900 0.058 0.000 1.295 326 G CA 0.024 45.184 45.100 0.099 0.000 0.922 326 G HN 1.669 nan 8.290 nan 0.000 0.582 327 S N -1.599 114.130 115.700 0.048 0.000 2.540 327 S HA 0.321 4.791 4.470 0.001 0.000 0.218 327 S C 0.439 175.040 174.600 0.001 0.000 0.977 327 S CA 1.085 59.292 58.200 0.012 0.000 0.918 327 S CB 0.389 63.600 63.200 0.018 0.000 0.806 327 S HN 0.543 nan 8.310 nan 0.000 0.496 328 D N 1.545 121.961 120.400 0.028 0.000 2.908 328 D HA 0.272 4.912 4.640 0.001 0.000 0.361 328 D C 0.624 176.913 176.300 -0.018 0.000 1.416 328 D CA -0.168 53.851 54.000 0.033 0.000 0.796 328 D CB 0.746 41.609 40.800 0.105 0.000 1.185 328 D HN 0.452 nan 8.370 nan 0.000 0.451 329 G N 0.570 109.256 108.800 -0.190 0.000 2.570 329 G HA2 0.123 4.083 3.960 0.001 0.000 0.276 329 G HA3 0.123 4.083 3.960 0.001 0.000 0.276 329 G C 1.277 175.571 174.900 -1.010 0.000 1.346 329 G CA -0.459 44.242 45.100 -0.665 0.000 1.034 329 G HN 0.171 nan 8.290 nan 0.000 0.512 330 L N 0.279 120.639 121.223 -1.438 0.000 2.010 330 L HA -0.232 4.108 4.340 0.001 0.000 0.219 330 L C 2.668 179.061 176.870 -0.794 0.000 1.077 330 L CA 3.219 57.387 54.840 -1.120 0.000 0.773 330 L CB -0.659 40.816 42.059 -0.973 0.000 0.892 330 L HN 0.757 nan 8.230 nan 0.000 0.436 331 D N -1.536 118.395 120.400 -0.782 0.000 2.097 331 D HA -0.290 4.350 4.640 0.001 0.000 0.195 331 D C 2.045 178.136 176.300 -0.348 0.000 0.989 331 D CA 1.598 55.251 54.000 -0.577 0.000 0.827 331 D CB -0.734 39.779 40.800 -0.477 0.000 0.966 331 D HN 0.494 nan 8.370 nan 0.000 0.456 332 Q N 0.451 120.090 119.800 -0.268 0.000 2.170 332 Q HA -0.132 4.208 4.340 0.001 0.000 0.203 332 Q C 1.909 177.818 176.000 -0.151 0.000 0.976 332 Q CA 1.386 57.069 55.803 -0.199 0.000 0.858 332 Q CB -0.520 28.136 28.738 -0.137 0.000 0.907 332 Q HN 0.359 nan 8.270 nan 0.000 0.433 333 N N -0.337 118.278 118.700 -0.142 0.000 2.142 333 N HA -0.129 4.611 4.740 0.001 0.000 0.186 333 N C 1.619 177.126 175.510 -0.005 0.000 1.023 333 N CA 1.224 54.276 53.050 0.003 0.000 0.852 333 N CB -0.096 38.489 38.487 0.163 0.000 0.998 333 N HN 0.365 nan 8.380 nan 0.000 0.424 334 L N 0.349 121.506 121.223 -0.111 0.000 2.093 334 L HA -0.102 4.239 4.340 0.001 0.000 0.208 334 L C 2.523 179.358 176.870 -0.059 0.000 1.085 334 L CA 0.593 55.401 54.840 -0.055 0.000 0.755 334 L CB -0.405 41.576 42.059 -0.130 0.000 0.904 334 L HN -0.033 nan 8.230 nan 0.000 0.435 335 V N 0.246 120.064 119.914 -0.160 0.000 2.261 335 V HA -0.288 3.833 4.120 0.001 0.000 0.246 335 V C 2.235 178.242 176.094 -0.144 0.000 1.047 335 V CA 1.953 64.095 62.300 -0.264 0.000 1.015 335 V CB -0.655 30.834 31.823 -0.558 0.000 0.642 335 V HN 0.494 nan 8.190 nan 0.000 0.446 336 N N 0.837 119.475 118.700 -0.104 0.000 2.205 336 N HA -0.127 4.613 4.740 0.001 0.000 0.186 336 N C 1.694 177.217 175.510 0.021 0.000 1.015 336 N CA 1.652 54.685 53.050 -0.028 0.000 0.862 336 N CB -0.526 37.958 38.487 -0.004 0.000 0.986 336 N HN 0.558 nan 8.380 nan 0.000 0.429 337 G N -0.932 107.890 108.800 0.035 0.000 2.985 337 G HA2 0.256 4.216 3.960 0.001 0.000 0.209 337 G HA3 0.256 4.216 3.960 0.001 0.000 0.209 337 G C 0.717 175.643 174.900 0.044 0.000 1.165 337 G CA 0.452 45.582 45.100 0.050 0.000 0.776 337 G HN 0.425 nan 8.290 nan 0.000 0.541 338 G N -0.715 108.123 108.800 0.063 0.000 2.990 338 G HA2 0.625 4.585 3.960 0.001 0.000 0.208 338 G HA3 0.625 4.585 3.960 0.001 0.000 0.208 338 G C -1.058 173.933 174.900 0.151 0.000 1.334 338 G CA -0.470 44.687 45.100 0.094 0.000 1.024 338 G HN 0.066 nan 8.290 nan 0.000 0.574 339 E N -0.202 120.110 120.200 0.186 0.000 2.383 339 E HA 0.258 4.608 4.350 0.001 0.000 0.275 339 E C -0.988 175.721 176.600 0.182 0.000 0.918 339 E CA -0.659 55.858 56.400 0.195 0.000 0.764 339 E CB 2.392 32.170 29.700 0.129 0.000 1.252 339 E HN 0.559 nan 8.360 nan 0.000 0.449 340 E N 1.243 121.468 120.200 0.041 0.000 2.502 340 E HA -0.011 4.340 4.350 0.001 0.000 0.261 340 E C -0.885 175.741 176.600 0.042 0.000 0.974 340 E CA 0.466 56.718 56.400 -0.248 0.000 0.936 340 E CB 0.815 30.371 29.700 -0.239 0.000 0.926 340 E HN 0.293 nan 8.360 nan 0.000 0.459 341 W N 2.653 123.804 121.300 -0.248 0.000 3.022 341 W HA 0.221 4.881 4.660 0.001 0.000 0.335 341 W C -0.684 175.755 176.519 -0.133 0.000 1.133 341 W CA -0.632 56.633 57.345 -0.133 0.000 1.219 341 W CB 1.954 31.370 29.460 -0.073 0.000 1.409 341 W HN 0.343 nan 8.180 nan 0.000 0.507 342 S N 2.720 117.969 115.700 -0.753 0.000 2.572 342 S HA 0.074 4.544 4.470 0.001 0.000 0.228 342 S C 0.027 174.239 174.600 -0.646 0.000 0.963 342 S CA 0.041 57.892 58.200 -0.582 0.000 0.939 342 S CB 0.342 63.261 63.200 -0.469 0.000 0.804 342 S HN 0.337 nan 8.310 nan 0.000 0.480 343 S N 0.414 115.601 115.700 -0.855 0.000 2.595 343 S HA 0.417 4.887 4.470 0.001 0.000 0.281 343 S C 0.911 175.475 174.600 -0.060 0.000 1.117 343 S CA -0.676 57.255 58.200 -0.449 0.000 0.873 343 S CB 1.517 64.436 63.200 -0.469 0.000 1.108 343 S HN 0.102 nan 8.310 nan 0.000 0.477 344 V N 0.983 120.866 119.914 -0.052 0.000 3.306 344 V HA 0.321 4.441 4.120 0.001 0.000 0.264 344 V C 0.737 176.900 176.094 0.115 0.000 1.149 344 V CA 0.553 62.890 62.300 0.062 0.000 1.143 344 V CB -0.427 31.378 31.823 -0.030 0.000 0.767 344 V HN 0.513 nan 8.190 nan 0.000 0.476 345 S N 1.085 116.805 115.700 0.032 0.000 2.565 345 S HA 0.742 5.212 4.470 0.001 0.000 0.290 345 S C -0.351 174.334 174.600 0.143 0.000 1.150 345 S CA -0.558 57.587 58.200 -0.092 0.000 1.058 345 S CB 1.086 64.139 63.200 -0.244 0.000 1.032 345 S HN 0.513 nan 8.310 nan 0.000 0.510 346 F N 0.921 120.949 119.950 0.130 0.000 2.368 346 F HA 0.681 5.208 4.527 0.001 0.000 0.315 346 F C -2.418 173.253 175.800 -0.216 0.000 1.145 346 F CA -2.909 54.989 58.000 -0.170 0.000 1.095 346 F CB -1.467 37.331 39.000 -0.337 0.000 1.286 346 F HN 0.250 nan 8.300 nan 0.000 0.530 347 P HA 0.164 nan 4.420 nan 0.000 0.269 347 P C -0.034 177.221 177.300 -0.074 0.000 1.215 347 P CA 0.054 63.058 63.100 -0.160 0.000 0.780 347 P CB 0.813 32.325 31.700 -0.313 0.000 0.898 348 A N 1.384 124.167 122.820 -0.061 0.000 2.167 348 A HA 0.006 4.326 4.320 0.001 0.000 0.214 348 A C 0.364 177.860 177.584 -0.147 0.000 1.151 348 A CA 1.008 52.989 52.037 -0.093 0.000 0.735 348 A CB -0.357 18.596 19.000 -0.079 0.000 0.802 348 A HN 0.494 nan 8.150 nan 0.000 0.467 349 D N -2.052 118.291 120.400 -0.095 0.000 2.619 349 D HA 0.343 4.983 4.640 0.001 0.000 0.241 349 D C -0.563 175.751 176.300 0.023 0.000 1.087 349 D CA -0.461 53.483 54.000 -0.092 0.000 0.851 349 D CB 0.801 41.605 40.800 0.007 0.000 1.474 349 D HN 0.375 nan 8.370 nan 0.000 0.478 350 W N 0.000 121.386 121.300 0.143 0.000 2.388 350 W HA 0.000 4.660 4.660 0.001 0.000 0.303 350 W CA 0.000 57.364 57.345 0.031 0.000 1.226 350 W CB 0.000 29.420 29.460 -0.067 0.000 1.126 350 W HN 0.000 nan 8.180 nan 0.000 0.535