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 1juh_1_A 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 PSXXXXXXXX XXXXXXISTL 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 0.000 174.768 174.600 0.280 0.000 1.055 3 S CA 0.000 58.306 58.200 0.177 0.000 1.107 3 S CB 0.000 nan 63.200 nan 0.000 0.593 4 S N 1.277 117.102 115.700 0.208 0.000 2.553 4 S HA 0.215 4.685 4.470 0.000 0.000 0.293 4 S C 1.411 176.141 174.600 0.216 0.000 1.296 4 S CA 0.426 58.764 58.200 0.231 0.000 1.046 4 S CB 0.421 63.699 63.200 0.129 0.000 0.810 4 S HN 1.035 nan 8.310 nan 0.000 0.505 5 L N 5.442 126.769 121.223 0.173 0.000 2.046 5 L HA 0.242 4.582 4.340 0.000 0.000 0.208 5 L C 0.681 177.518 176.870 -0.056 0.000 1.077 5 L CA 1.645 56.384 54.840 -0.169 0.000 0.747 5 L CB -0.320 41.634 42.059 -0.176 0.000 0.896 5 L HN 0.734 nan 8.230 nan 0.000 0.432 6 I N 0.761 121.342 120.570 0.018 0.000 2.371 6 I HA 0.216 4.386 4.170 0.000 0.000 0.290 6 I C -0.309 175.836 176.117 0.046 0.000 1.028 6 I CA -0.529 60.793 61.300 0.038 0.000 1.345 6 I CB 0.894 38.916 38.000 0.035 0.000 1.407 6 I HN -0.071 nan 8.210 nan 0.000 0.501 7 V N 3.020 122.967 119.914 0.055 0.000 2.960 7 V HA 0.517 4.637 4.120 0.000 0.000 0.315 7 V C 0.328 176.455 176.094 0.055 0.000 1.087 7 V CA -0.631 61.680 62.300 0.018 0.000 0.982 7 V CB 2.181 33.948 31.823 -0.093 0.000 1.039 7 V HN 0.630 nan 8.190 nan 0.000 0.437 8 E N 0.947 121.182 120.200 0.059 0.000 2.340 8 E HA 0.210 4.560 4.350 0.000 0.000 0.194 8 E C -0.516 176.165 176.600 0.136 0.000 0.996 8 E CA 0.631 57.104 56.400 0.122 0.000 0.869 8 E CB 0.443 30.223 29.700 0.133 0.000 0.835 8 E HN 0.966 nan 8.360 nan 0.000 0.493 9 D N -0.636 119.799 120.400 0.058 0.000 2.732 9 D HA 0.436 5.076 4.640 0.000 0.000 0.229 9 D C -1.018 175.215 176.300 -0.112 0.000 1.152 9 D CA -0.501 53.522 54.000 0.038 0.000 0.854 9 D CB 1.869 42.709 40.800 0.066 0.000 1.590 9 D HN 0.012 nan 8.370 nan 0.000 0.468 10 A N 2.051 124.784 122.820 -0.145 0.000 2.531 10 A HA 0.387 4.707 4.320 0.000 0.000 0.236 10 A C -2.102 175.227 177.584 -0.426 0.000 1.062 10 A CA -0.530 51.258 52.037 -0.414 0.000 0.760 10 A CB -0.342 18.524 19.000 -0.224 0.000 0.995 10 A HN 0.351 nan 8.150 nan 0.000 0.501 11 P HA 0.097 nan 4.420 nan 0.000 0.271 11 P C -0.090 177.037 177.300 -0.288 0.000 1.233 11 P CA 0.030 62.868 63.100 -0.436 0.000 0.789 11 P CB 0.468 31.797 31.700 -0.619 0.000 0.951 12 D N -0.538 119.802 120.400 -0.100 0.000 2.325 12 D HA -0.022 4.618 4.640 0.000 0.000 0.225 12 D C 0.328 176.672 176.300 0.072 0.000 1.096 12 D CA 0.408 54.403 54.000 -0.009 0.000 0.844 12 D CB -0.481 40.347 40.800 0.047 0.000 0.925 12 D HN 0.517 nan 8.370 nan 0.000 0.513 13 H N -2.760 116.252 119.070 -0.097 0.000 2.990 13 H HA 0.408 4.964 4.556 0.000 0.000 0.336 13 H C -1.281 174.016 175.328 -0.051 0.000 1.306 13 H CA -1.066 54.949 56.048 -0.055 0.000 1.118 13 H CB 0.530 30.286 29.762 -0.010 0.000 1.856 13 H HN -0.233 nan 8.280 nan 0.000 0.538 14 V N 2.554 122.471 119.914 0.006 0.000 2.479 14 V HA 0.308 4.428 4.120 0.000 0.000 0.281 14 V C 0.399 176.553 176.094 0.100 0.000 1.031 14 V CA 0.307 62.630 62.300 0.039 0.000 1.038 14 V CB -0.287 31.618 31.823 0.136 0.000 0.981 14 V HN 0.859 nan 8.190 nan 0.000 0.478 15 R N 4.249 124.838 120.500 0.149 0.000 2.728 15 R HA 0.556 4.896 4.340 0.000 0.000 0.274 15 R C -3.393 173.092 176.300 0.310 0.000 1.032 15 R CA -1.880 54.334 56.100 0.190 0.000 0.866 15 R CB 1.088 31.429 30.300 0.068 0.000 1.263 15 R HN 0.290 nan 8.270 nan 0.000 0.475 16 P HA 0.175 nan 4.420 nan 0.000 0.271 16 P C -1.578 175.718 177.300 -0.006 0.000 1.216 16 P CA -0.055 63.059 63.100 0.023 0.000 0.776 16 P CB 0.185 31.843 31.700 -0.071 0.000 0.881 17 Y N -0.517 119.695 120.300 -0.147 0.000 2.677 17 Y HA 0.707 5.258 4.550 0.000 0.000 0.334 17 Y C -2.063 173.739 175.900 -0.164 0.000 1.196 17 Y CA -1.366 56.614 58.100 -0.199 0.000 1.059 17 Y CB 0.490 38.872 38.460 -0.130 0.000 1.315 17 Y HN 0.101 nan 8.280 nan 0.000 0.455 18 V N 3.302 123.236 119.914 0.033 0.000 2.656 18 V HA 0.581 4.701 4.120 0.000 0.000 0.307 18 V C -1.028 175.135 176.094 0.116 0.000 1.051 18 V CA -0.798 61.465 62.300 -0.062 0.000 0.893 18 V CB 1.975 33.732 31.823 -0.111 0.000 0.999 18 V HN 0.816 nan 8.190 nan 0.000 0.426 19 I N 4.618 125.235 120.570 0.079 0.000 2.478 19 I HA 0.564 4.734 4.170 0.000 0.000 0.287 19 I C -0.128 175.995 176.117 0.010 0.000 1.042 19 I CA -0.632 60.749 61.300 0.136 0.000 1.067 19 I CB 1.197 39.381 38.000 0.307 0.000 1.233 19 I HN 0.536 nan 8.210 nan 0.000 0.431 20 R N 5.269 125.794 120.500 0.040 0.000 2.641 20 R HA 0.146 4.486 4.340 0.000 0.000 0.269 20 R C -0.044 176.281 176.300 0.042 0.000 1.074 20 R CA -0.283 55.823 56.100 0.010 0.000 1.133 20 R CB 0.215 30.540 30.300 0.041 0.000 1.029 20 R HN 0.703 nan 8.270 nan 0.000 0.488 21 H N 1.884 120.843 119.070 -0.184 0.000 3.094 21 H HA -0.157 4.399 4.556 0.000 0.000 0.320 21 H C -0.011 175.295 175.328 -0.037 0.000 1.000 21 H CA 0.495 56.355 56.048 -0.313 0.000 1.413 21 H CB 0.195 29.706 29.762 -0.418 0.000 1.405 21 H HN 0.498 nan 8.280 nan 0.000 0.586 22 Y N 0.459 120.892 120.300 0.221 0.000 4.668 22 Y HA -0.310 4.240 4.550 0.000 0.000 0.234 22 Y C 0.919 176.977 175.900 0.262 0.000 1.056 22 Y CA 0.565 58.739 58.100 0.123 0.000 2.025 22 Y CB -2.308 36.117 38.460 -0.058 0.000 1.613 22 Y HN 0.405 nan 8.280 nan 0.000 0.653 23 S N -0.110 115.847 115.700 0.428 0.000 2.596 23 S HA -0.024 4.446 4.470 0.000 0.000 0.260 23 S C 1.579 176.384 174.600 0.343 0.000 1.336 23 S CA 0.022 58.463 58.200 0.402 0.000 0.993 23 S CB 0.491 63.878 63.200 0.311 0.000 0.923 23 S HN 0.621 nan 8.310 nan 0.000 0.567 24 H N 1.777 120.985 119.070 0.231 0.000 2.319 24 H HA -0.177 4.379 4.556 0.000 0.000 0.297 24 H C 1.285 176.641 175.328 0.046 0.000 1.097 24 H CA 1.572 57.663 56.048 0.073 0.000 1.285 24 H CB -0.531 29.249 29.762 0.030 0.000 1.368 24 H HN 0.859 nan 8.280 nan 0.000 0.495 25 A N 0.980 123.805 122.820 0.010 0.000 2.511 25 A HA -0.273 4.047 4.320 0.000 0.000 0.297 25 A C 0.754 178.292 177.584 -0.077 0.000 1.476 25 A CA 1.376 53.380 52.037 -0.055 0.000 0.757 25 A CB -2.145 16.723 19.000 -0.221 0.000 1.072 25 A HN 0.814 nan 8.150 nan 0.000 0.413 26 R N -3.541 116.916 120.500 -0.072 0.000 3.322 26 R HA -0.210 4.130 4.340 0.000 0.000 0.253 26 R C 0.620 176.929 176.300 0.014 0.000 0.987 26 R CA 0.674 56.785 56.100 0.020 0.000 0.666 26 R CB -2.353 28.031 30.300 0.141 0.000 1.072 26 R HN 2.080 nan 8.270 nan 0.000 0.447 27 A N 0.575 123.110 122.820 -0.475 0.000 2.531 27 A HA 0.372 4.692 4.320 0.000 0.000 0.236 27 A C 0.805 178.427 177.584 0.064 0.000 1.062 27 A CA 0.412 52.323 52.037 -0.210 0.000 0.760 27 A CB 0.456 19.255 19.000 -0.334 0.000 0.995 27 A HN 0.524 nan 8.150 nan 0.000 0.501 28 V N -0.447 119.586 119.914 0.198 0.000 3.114 28 V HA 0.930 5.050 4.120 0.000 0.000 0.308 28 V C -0.264 175.992 176.094 0.269 0.000 1.168 28 V CA -0.090 62.363 62.300 0.256 0.000 1.015 28 V CB 1.644 33.687 31.823 0.366 0.000 1.050 28 V HN 1.411 nan 8.190 nan 0.000 0.433 29 T N -0.563 114.125 114.554 0.223 0.000 2.887 29 T HA 0.831 5.181 4.350 0.000 0.000 0.288 29 T C -0.885 173.962 174.700 0.246 0.000 1.021 29 T CA -0.784 61.436 62.100 0.201 0.000 1.000 29 T CB 1.717 70.646 68.868 0.101 0.000 1.034 29 T HN 1.114 nan 8.240 nan 0.000 0.467 30 V N 3.525 123.612 119.914 0.289 0.000 2.419 30 V HA 0.364 4.484 4.120 0.000 0.000 0.287 30 V C -0.053 176.133 176.094 0.153 0.000 1.017 30 V CA -0.356 62.096 62.300 0.254 0.000 0.844 30 V CB 0.511 32.580 31.823 0.410 0.000 1.011 30 V HN 1.157 nan 8.190 nan 0.000 0.429 31 D N 2.952 123.404 120.400 0.086 0.000 3.845 31 D HA -0.277 4.363 4.640 0.000 0.000 0.144 31 D C 1.670 177.988 176.300 0.029 0.000 0.889 31 D CA 2.360 56.388 54.000 0.047 0.000 1.096 31 D CB -0.676 40.146 40.800 0.037 0.000 0.515 31 D HN 0.785 nan 8.370 nan 0.000 0.525 32 T N -1.452 113.101 114.554 -0.002 0.000 3.100 32 T HA 0.082 4.432 4.350 0.000 0.000 0.253 32 T C 0.875 175.505 174.700 -0.117 0.000 1.118 32 T CA 0.500 62.569 62.100 -0.050 0.000 1.058 32 T CB 0.057 68.871 68.868 -0.090 0.000 0.953 32 T HN 0.297 nan 8.240 nan 0.000 0.515 33 Q N 0.924 120.664 119.800 -0.099 0.000 2.261 33 Q HA 0.587 4.927 4.340 0.000 0.000 0.252 33 Q C -1.078 174.742 176.000 -0.300 0.000 0.915 33 Q CA -0.416 55.238 55.803 -0.248 0.000 0.915 33 Q CB 1.888 30.466 28.738 -0.266 0.000 1.204 33 Q HN 0.385 nan 8.270 nan 0.000 0.421 34 L N 3.448 124.460 121.223 -0.352 0.000 2.325 34 L HA 0.439 4.779 4.340 0.000 0.000 0.281 34 L C -1.605 175.000 176.870 -0.441 0.000 1.004 34 L CA -0.717 53.979 54.840 -0.239 0.000 0.823 34 L CB 0.699 42.723 42.059 -0.059 0.000 1.236 34 L HN 0.601 nan 8.230 nan 0.000 0.415 35 Y N 4.204 124.390 120.300 -0.191 0.000 2.342 35 Y HA 0.592 5.142 4.550 0.000 0.000 0.334 35 Y C -0.004 175.451 175.900 -0.742 0.000 1.067 35 Y CA -0.648 57.160 58.100 -0.486 0.000 1.128 35 Y CB 1.444 39.602 38.460 -0.504 0.000 1.200 35 Y HN 0.419 nan 8.280 nan 0.000 0.464 36 R N 2.581 122.569 120.500 -0.853 0.000 2.621 36 R HA 0.510 4.850 4.340 0.000 0.000 0.292 36 R C -1.880 173.625 176.300 -1.325 0.000 0.969 36 R CA -0.908 54.608 56.100 -0.973 0.000 0.887 36 R CB 1.553 31.373 30.300 -0.799 0.000 1.180 36 R HN 0.510 nan 8.270 nan 0.000 0.450 37 F N 2.926 122.651 119.950 -0.375 0.000 2.307 37 F HA 0.298 4.825 4.527 0.000 0.000 0.369 37 F C 0.349 176.035 175.800 -0.189 0.000 1.076 37 F CA -0.662 57.201 58.000 -0.229 0.000 1.149 37 F CB 0.459 39.426 39.000 -0.056 0.000 1.410 37 F HN 0.562 nan 8.300 nan 0.000 0.481 38 Y N 0.766 121.113 120.300 0.079 0.000 2.263 38 Y HA 0.089 4.639 4.550 0.000 0.000 0.292 38 Y C 0.919 176.908 175.900 0.147 0.000 1.130 38 Y CA 0.287 58.444 58.100 0.095 0.000 1.179 38 Y CB -0.076 38.407 38.460 0.039 0.000 0.998 38 Y HN 0.104 nan 8.280 nan 0.000 0.532 39 V N 0.762 120.826 119.914 0.250 0.000 2.577 39 V HA 0.428 4.548 4.120 0.000 0.000 0.303 39 V C -0.043 176.075 176.094 0.040 0.000 1.042 39 V CA -0.745 61.626 62.300 0.118 0.000 0.872 39 V CB 1.649 33.568 31.823 0.160 0.000 0.998 39 V HN 0.227 nan 8.190 nan 0.000 0.423 40 T N 1.019 115.510 114.554 -0.104 0.000 2.905 40 T HA 0.602 4.952 4.350 0.000 0.000 0.283 40 T C 1.301 175.812 174.700 -0.314 0.000 1.031 40 T CA 0.105 62.127 62.100 -0.130 0.000 1.002 40 T CB 1.751 70.561 68.868 -0.097 0.000 1.200 40 T HN 0.691 nan 8.240 nan 0.000 0.560 41 G N 0.633 109.227 108.800 -0.342 0.000 2.433 41 G HA2 -0.028 3.932 3.960 0.000 0.000 0.216 41 G HA3 -0.028 3.932 3.960 0.000 0.000 0.216 41 G C -0.971 173.203 174.900 -1.210 0.000 1.186 41 G CA 0.719 45.366 45.100 -0.755 0.000 0.779 41 G HN 0.623 nan 8.290 nan 0.000 0.543 42 P HA -0.108 nan 4.420 nan 0.000 0.215 42 P C 2.413 179.468 177.300 -0.408 0.000 1.153 42 P CA 2.247 65.053 63.100 -0.490 0.000 0.853 42 P CB -0.154 31.438 31.700 -0.181 0.000 0.788 43 S N -1.128 114.316 115.700 -0.426 0.000 2.453 43 S HA -0.072 4.398 4.470 0.000 0.000 0.231 43 S C 1.765 175.952 174.600 -0.688 0.000 1.005 43 S CA 1.328 59.236 58.200 -0.488 0.000 0.949 43 S CB -1.208 61.709 63.200 -0.473 0.000 0.774 43 S HN 0.212 nan 8.310 nan 0.000 0.510 44 S N -0.424 114.869 115.700 -0.679 0.000 2.578 44 S HA 0.514 4.984 4.470 0.000 0.000 0.231 44 S C 1.281 175.699 174.600 -0.303 0.000 0.994 44 S CA 0.288 58.121 58.200 -0.612 0.000 0.956 44 S CB -0.263 62.427 63.200 -0.850 0.000 0.870 44 S HN 1.473 nan 8.310 nan 0.000 0.494 45 G N 1.011 109.633 108.800 -0.297 0.000 2.221 45 G HA2 -0.329 3.631 3.960 0.000 0.000 0.265 45 G HA3 -0.329 3.631 3.960 0.000 0.000 0.265 45 G C 0.243 175.149 174.900 0.010 0.000 1.041 45 G CA 0.068 45.122 45.100 -0.078 0.000 0.807 45 G HN 0.829 nan 8.290 nan 0.000 0.502 46 Y N -4.215 116.024 120.300 -0.101 0.000 4.604 46 Y HA -0.299 4.251 4.550 0.000 0.000 0.230 46 Y C 2.269 178.121 175.900 -0.079 0.000 1.066 46 Y CA 1.354 59.409 58.100 -0.074 0.000 1.990 46 Y CB -1.849 36.598 38.460 -0.022 0.000 1.619 46 Y HN 1.065 nan 8.280 nan 0.000 0.649 47 A N -0.097 122.635 122.820 -0.146 0.000 1.873 47 A HA 0.296 4.616 4.320 0.000 0.000 0.215 47 A C 0.534 178.104 177.584 -0.024 0.000 1.186 47 A CA 2.094 54.064 52.037 -0.112 0.000 0.616 47 A CB -0.190 18.649 19.000 -0.269 0.000 0.823 47 A HN 0.789 nan 8.150 nan 0.000 0.442 48 F N -5.146 114.791 119.950 -0.021 0.000 2.807 48 F HA 0.597 5.124 4.527 0.000 0.000 0.316 48 F C -0.957 174.812 175.800 -0.051 0.000 1.162 48 F CA -1.025 56.937 58.000 -0.063 0.000 0.910 48 F CB 0.607 39.524 39.000 -0.138 0.000 1.314 48 F HN -0.269 nan 8.300 nan 0.000 0.454 49 T N 2.455 117.165 114.554 0.259 0.000 2.841 49 T HA 0.673 5.023 4.350 0.000 0.000 0.283 49 T C -1.483 173.343 174.700 0.210 0.000 1.000 49 T CA -0.479 61.734 62.100 0.189 0.000 0.977 49 T CB 1.607 70.568 68.868 0.155 0.000 0.979 49 T HN 0.827 nan 8.240 nan 0.000 0.446 50 L N 5.634 126.981 121.223 0.208 0.000 2.372 50 L HA 0.727 5.067 4.340 0.000 0.000 0.273 50 L C -0.756 176.206 176.870 0.155 0.000 0.989 50 L CA -0.704 54.226 54.840 0.149 0.000 0.841 50 L CB 0.817 42.965 42.059 0.148 0.000 1.225 50 L HN 0.759 nan 8.230 nan 0.000 0.414 51 M N 3.305 122.944 119.600 0.066 0.000 2.658 51 M HA 0.888 5.368 4.480 0.000 0.000 0.295 51 M C -0.706 175.551 176.300 -0.071 0.000 1.248 51 M CA -0.657 54.587 55.300 -0.094 0.000 0.843 51 M CB 2.175 34.655 32.600 -0.199 0.000 1.749 51 M HN 0.467 nan 8.290 nan 0.000 0.464 52 G N 0.476 109.153 108.800 -0.205 0.000 2.566 52 G HA2 0.686 4.646 3.960 0.000 0.000 0.311 52 G HA3 0.686 4.646 3.960 0.000 0.000 0.311 52 G C -1.524 173.258 174.900 -0.198 0.000 1.322 52 G CA -0.547 44.526 45.100 -0.044 0.000 0.969 52 G HN 0.719 nan 8.290 nan 0.000 0.490 53 T N 1.692 116.146 114.554 -0.166 0.000 2.809 53 T HA 0.449 4.799 4.350 0.000 0.000 0.284 53 T C -0.413 174.192 174.700 -0.157 0.000 0.992 53 T CA -0.530 61.387 62.100 -0.306 0.000 0.957 53 T CB 1.207 69.841 68.868 -0.389 0.000 0.942 53 T HN 0.468 nan 8.240 nan 0.000 0.439 54 N N 1.383 120.007 118.700 -0.125 0.000 2.321 54 N HA 0.808 5.548 4.740 0.000 0.000 0.299 54 N C -0.978 174.476 175.510 -0.093 0.000 1.048 54 N CA -0.524 52.556 53.050 0.052 0.000 0.836 54 N CB 1.819 40.452 38.487 0.243 0.000 1.269 54 N HN 0.862 nan 8.380 nan 0.000 0.486 55 A N 1.773 124.485 122.820 -0.180 0.000 2.608 55 A HA 0.699 5.019 4.320 0.000 0.000 0.292 55 A C -2.986 174.235 177.584 -0.604 0.000 1.066 55 A CA -1.070 50.646 52.037 -0.535 0.000 0.676 55 A CB 1.484 20.334 19.000 -0.250 0.000 1.277 55 A HN 0.446 nan 8.150 nan 0.000 0.413 56 P HA 0.307 nan 4.420 nan 0.000 0.284 56 P C -0.565 176.707 177.300 -0.047 0.000 1.292 56 P CA -0.257 62.664 63.100 -0.298 0.000 0.800 56 P CB 0.462 32.017 31.700 -0.242 0.000 1.188 57 H N -0.236 118.837 119.070 0.005 0.000 2.972 57 H HA 0.248 4.804 4.556 0.000 0.000 0.343 57 H C -0.374 174.971 175.328 0.030 0.000 1.054 57 H CA 0.848 56.923 56.048 0.045 0.000 1.412 57 H CB 0.181 29.977 29.762 0.058 0.000 1.385 57 H HN 0.266 nan 8.280 nan 0.000 0.600 58 S N 2.598 117.931 115.700 -0.611 0.000 2.548 58 S HA 0.185 4.655 4.470 0.000 0.000 0.286 58 S C -0.107 174.219 174.600 -0.456 0.000 1.098 58 S CA -0.870 57.123 58.200 -0.346 0.000 0.930 58 S CB 1.332 64.443 63.200 -0.148 0.000 1.070 58 S HN 0.818 nan 8.310 nan 0.000 0.480 59 D N 1.968 122.285 120.400 -0.138 0.000 2.340 59 D HA 0.339 4.979 4.640 0.000 0.000 0.220 59 D C 0.480 176.765 176.300 -0.026 0.000 1.039 59 D CA 0.454 54.444 54.000 -0.017 0.000 0.866 59 D CB 0.624 41.474 40.800 0.083 0.000 0.913 59 D HN 0.566 nan 8.370 nan 0.000 0.523 60 A N 0.023 122.810 122.820 -0.055 0.000 2.350 60 A HA 0.598 4.918 4.320 0.000 0.000 0.318 60 A C -0.123 177.411 177.584 -0.083 0.000 1.132 60 A CA -0.621 51.380 52.037 -0.059 0.000 0.811 60 A CB 0.996 19.963 19.000 -0.055 0.000 1.313 60 A HN 0.059 nan 8.150 nan 0.000 0.454 61 L N 0.856 122.008 121.223 -0.118 0.000 2.506 61 L HA 0.143 4.483 4.340 0.000 0.000 0.281 61 L C 1.685 178.404 176.870 -0.251 0.000 1.228 61 L CA 0.415 55.144 54.840 -0.185 0.000 0.850 61 L CB 0.442 42.366 42.059 -0.225 0.000 1.110 61 L HN 0.980 nan 8.230 nan 0.000 0.496 62 G N 2.134 110.631 108.800 -0.506 0.000 2.712 62 G HA2 0.198 4.158 3.960 0.000 0.000 0.212 62 G HA3 0.198 4.158 3.960 0.000 0.000 0.212 62 G C 0.095 174.695 174.900 -0.499 0.000 1.142 62 G CA 0.296 45.033 45.100 -0.604 0.000 0.789 62 G HN 0.366 nan 8.290 nan 0.000 0.535 63 V N -0.362 119.271 119.914 -0.467 0.000 3.167 63 V HA 0.411 4.531 4.120 0.000 0.000 0.293 63 V C -1.149 174.880 176.094 -0.107 0.000 1.379 63 V CA -1.109 61.097 62.300 -0.156 0.000 1.019 63 V CB 2.049 33.913 31.823 0.069 0.000 1.115 63 V HN 0.062 nan 8.190 nan 0.000 0.442 64 L N 5.144 126.336 121.223 -0.051 0.000 2.417 64 L HA 0.399 4.739 4.340 0.000 0.000 0.268 64 L C -2.139 174.756 176.870 0.042 0.000 1.158 64 L CA -1.499 53.321 54.840 -0.034 0.000 0.819 64 L CB 1.151 43.187 42.059 -0.038 0.000 1.112 64 L HN 0.504 nan 8.230 nan 0.000 0.458 65 P HA -0.004 nan 4.420 nan 0.000 0.264 65 P C -1.107 176.133 177.300 -0.100 0.000 1.183 65 P CA 0.626 63.638 63.100 -0.147 0.000 0.763 65 P CB 0.323 31.970 31.700 -0.089 0.000 0.807 66 H N 1.406 120.234 119.070 -0.404 0.000 2.932 66 H HA 0.612 5.168 4.556 0.000 0.000 0.307 66 H C -1.100 173.982 175.328 -0.411 0.000 1.391 66 H CA -1.026 54.828 56.048 -0.324 0.000 1.130 66 H CB 0.558 30.157 29.762 -0.272 0.000 1.836 66 H HN 0.320 nan 8.280 nan 0.000 0.522 67 I N -1.171 119.285 120.570 -0.191 0.000 2.934 67 I HA 0.566 4.736 4.170 0.000 0.000 0.306 67 I C -1.189 174.901 176.117 -0.044 0.000 1.110 67 I CA -1.019 60.190 61.300 -0.151 0.000 1.019 67 I CB 3.030 41.011 38.000 -0.031 0.000 1.227 67 I HN 0.435 nan 8.210 nan 0.000 0.434 68 H N 3.026 122.276 119.070 0.301 0.000 2.547 68 H HA 0.351 4.907 4.556 0.000 0.000 0.342 68 H C -0.564 174.891 175.328 0.212 0.000 1.048 68 H CA -0.479 55.771 56.048 0.336 0.000 1.204 68 H CB 2.441 32.345 29.762 0.237 0.000 1.493 68 H HN 0.720 nan 8.280 nan 0.000 0.511 69 Q N 1.255 121.242 119.800 0.311 0.000 2.354 69 Q HA 0.047 4.387 4.340 0.000 0.000 0.203 69 Q C 0.549 176.619 176.000 0.115 0.000 0.933 69 Q CA 0.801 56.659 55.803 0.093 0.000 0.901 69 Q CB 0.598 29.281 28.738 -0.091 0.000 1.007 69 Q HN 0.426 nan 8.270 nan 0.000 0.495 70 K N -0.609 119.909 120.400 0.196 0.000 2.438 70 K HA 0.176 4.496 4.320 0.000 0.000 0.206 70 K C -0.692 175.798 176.600 -0.184 0.000 1.081 70 K CA 0.017 56.313 56.287 0.015 0.000 1.053 70 K CB 0.912 33.392 32.500 -0.033 0.000 0.908 70 K HN 0.091 nan 8.250 nan 0.000 0.556 71 H N -0.903 118.245 119.070 0.131 0.000 2.637 71 H HA 0.231 4.787 4.556 0.000 0.000 0.363 71 H C -1.659 173.722 175.328 0.088 0.000 1.131 71 H CA -0.724 55.354 56.048 0.050 0.000 1.183 71 H CB 1.203 30.860 29.762 -0.175 0.000 1.637 71 H HN -0.082 nan 8.280 nan 0.000 0.531 72 Y N 1.617 121.963 120.300 0.076 0.000 2.341 72 Y HA 0.267 4.817 4.550 0.000 0.000 0.340 72 Y C -0.030 175.866 175.900 -0.007 0.000 0.997 72 Y CA -0.787 57.358 58.100 0.074 0.000 1.149 72 Y CB 0.783 39.339 38.460 0.161 0.000 1.171 72 Y HN 0.684 nan 8.280 nan 0.000 0.494 73 E N 4.413 124.804 120.200 0.319 0.000 2.214 73 E HA 0.394 4.744 4.350 0.000 0.000 0.274 73 E C -1.234 175.483 176.600 0.195 0.000 0.977 73 E CA -0.625 55.841 56.400 0.109 0.000 0.827 73 E CB 0.732 30.442 29.700 0.017 0.000 1.130 73 E HN 0.661 nan 8.360 nan 0.000 0.394 74 N N 3.371 122.088 118.700 0.028 0.000 2.371 74 N HA 0.275 5.015 4.740 0.000 0.000 0.291 74 N C -1.623 173.883 175.510 -0.007 0.000 1.053 74 N CA -0.436 52.693 53.050 0.133 0.000 0.870 74 N CB 1.096 39.736 38.487 0.254 0.000 1.503 74 N HN 0.285 nan 8.380 nan 0.000 0.485 75 F N 2.059 122.028 119.950 0.031 0.000 2.426 75 F HA 0.346 4.873 4.527 0.000 0.000 0.348 75 F C -0.219 175.769 175.800 0.313 0.000 1.124 75 F CA -0.706 57.379 58.000 0.141 0.000 1.008 75 F CB 0.925 40.025 39.000 0.166 0.000 1.139 75 F HN 0.377 nan 8.300 nan 0.000 0.452 76 Y N 3.389 123.925 120.300 0.393 0.000 2.361 76 Y HA 0.458 5.008 4.550 0.000 0.000 0.337 76 Y C -0.814 175.344 175.900 0.430 0.000 0.965 76 Y CA -1.544 56.796 58.100 0.399 0.000 1.091 76 Y CB 1.330 39.992 38.460 0.335 0.000 1.182 76 Y HN 0.708 nan 8.280 nan 0.000 0.450 77 C N 7.968 127.231 119.300 -0.061 0.000 2.349 77 C HA 0.202 4.662 4.460 0.000 0.000 0.348 77 C C 1.460 176.409 174.990 -0.067 0.000 1.223 77 C CA -0.181 58.907 59.018 0.116 0.000 1.746 77 C CB -1.439 26.282 27.740 -0.031 0.000 2.360 77 C HN 1.084 nan 8.230 nan 0.000 0.533 78 N N 3.791 122.602 118.700 0.186 0.000 2.207 78 N HA -0.012 4.728 4.740 0.000 0.000 0.182 78 N C 0.246 175.861 175.510 0.176 0.000 1.020 78 N CA 0.994 54.178 53.050 0.224 0.000 0.858 78 N CB 0.222 38.871 38.487 0.270 0.000 0.991 78 N HN 0.903 nan 8.380 nan 0.000 0.427 79 K N -2.457 118.057 120.400 0.190 0.000 2.615 79 K HA 0.497 4.817 4.320 0.000 0.000 0.291 79 K C 0.102 176.812 176.600 0.183 0.000 1.017 79 K CA -0.460 55.929 56.287 0.170 0.000 0.882 79 K CB 1.379 33.993 32.500 0.190 0.000 1.522 79 K HN 0.025 nan 8.250 nan 0.000 0.412 80 G N 0.345 109.236 108.800 0.152 0.000 2.539 80 G HA2 -0.073 3.887 3.960 0.000 0.000 0.256 80 G HA3 -0.073 3.887 3.960 0.000 0.000 0.256 80 G C -0.612 174.367 174.900 0.132 0.000 1.233 80 G CA 0.066 45.261 45.100 0.157 0.000 0.936 80 G HN 1.319 nan 8.290 nan 0.000 0.571 81 S N -1.158 114.642 115.700 0.166 0.000 2.543 81 S HA 0.788 5.258 4.470 0.000 0.000 0.274 81 S C -1.072 173.648 174.600 0.200 0.000 1.149 81 S CA 0.363 58.612 58.200 0.082 0.000 0.866 81 S CB 1.065 64.284 63.200 0.031 0.000 1.111 81 S HN 2.103 nan 8.310 nan 0.000 0.457 82 F N 1.094 121.096 119.950 0.088 0.000 2.631 82 F HA 0.721 5.248 4.527 0.000 0.000 0.308 82 F C -0.847 174.963 175.800 0.018 0.000 1.097 82 F CA -0.936 57.124 58.000 0.100 0.000 0.952 82 F CB 1.402 40.500 39.000 0.163 0.000 1.307 82 F HN 0.630 nan 8.300 nan 0.000 0.450 83 Q N 2.019 121.909 119.800 0.151 0.000 2.230 83 Q HA 0.698 5.038 4.340 0.000 0.000 0.253 83 Q C -1.966 173.977 176.000 -0.095 0.000 0.919 83 Q CA -1.020 54.636 55.803 -0.245 0.000 0.908 83 Q CB 1.976 30.367 28.738 -0.577 0.000 1.245 83 Q HN 0.853 nan 8.270 nan 0.000 0.437 84 L N 3.806 124.832 121.223 -0.329 0.000 2.385 84 L HA 0.610 4.950 4.340 0.000 0.000 0.273 84 L C -1.974 174.788 176.870 -0.179 0.000 0.990 84 L CA -0.219 54.581 54.840 -0.066 0.000 0.821 84 L CB 1.466 43.497 42.059 -0.047 0.000 1.279 84 L HN 0.688 nan 8.230 nan 0.000 0.412 85 W N 4.991 126.338 121.300 0.078 0.000 2.666 85 W HA 0.831 5.491 4.660 0.000 0.000 0.334 85 W C -0.539 176.070 176.519 0.149 0.000 1.051 85 W CA -0.908 56.525 57.345 0.147 0.000 1.224 85 W CB 2.283 31.904 29.460 0.267 0.000 1.405 85 W HN 0.781 nan 8.180 nan 0.000 0.513 86 A N 2.418 125.491 122.820 0.421 0.000 2.594 86 A HA 0.660 4.980 4.320 0.000 0.000 0.295 86 A C -1.565 176.171 177.584 0.252 0.000 1.071 86 A CA -0.638 51.532 52.037 0.222 0.000 0.685 86 A CB 2.693 21.753 19.000 0.100 0.000 1.285 86 A HN 0.581 nan 8.150 nan 0.000 0.405 87 Q N 0.442 120.329 119.800 0.145 0.000 2.352 87 Q HA 0.588 4.928 4.340 0.000 0.000 0.270 87 Q C -1.629 174.420 176.000 0.080 0.000 1.006 87 Q CA -0.276 55.635 55.803 0.179 0.000 0.880 87 Q CB 2.043 30.992 28.738 0.352 0.000 1.392 87 Q HN 1.021 nan 8.270 nan 0.000 0.401 88 S N 2.599 118.340 115.700 0.069 0.000 2.478 88 S HA 0.723 5.193 4.470 0.000 0.000 0.312 88 S C 0.667 175.293 174.600 0.042 0.000 1.094 88 S CA 0.665 58.886 58.200 0.034 0.000 1.081 88 S CB 0.887 64.098 63.200 0.019 0.000 1.007 88 S HN 1.091 nan 8.310 nan 0.000 0.475 89 G N 5.286 114.105 108.800 0.031 0.000 2.698 89 G HA2 -0.365 3.595 3.960 0.000 0.000 0.337 89 G HA3 -0.365 3.595 3.960 0.000 0.000 0.337 89 G C 0.591 175.516 174.900 0.042 0.000 1.286 89 G CA 0.823 45.941 45.100 0.030 0.000 1.000 89 G HN 0.753 nan 8.290 nan 0.000 0.547 90 N N 2.547 121.268 118.700 0.034 0.000 2.383 90 N HA 0.127 4.867 4.740 0.000 0.000 0.192 90 N C 0.741 176.275 175.510 0.039 0.000 1.141 90 N CA 0.694 53.765 53.050 0.034 0.000 0.851 90 N CB 0.249 38.751 38.487 0.025 0.000 0.976 90 N HN 0.713 nan 8.380 nan 0.000 0.465 91 E N 0.338 120.567 120.200 0.048 0.000 2.371 91 E HA 0.147 4.497 4.350 0.000 0.000 0.257 91 E C -0.000 176.638 176.600 0.065 0.000 1.134 91 E CA -0.046 56.387 56.400 0.054 0.000 0.919 91 E CB 0.692 30.427 29.700 0.059 0.000 1.025 91 E HN -0.035 nan 8.360 nan 0.000 0.438 92 T N 1.958 116.548 114.554 0.060 0.000 2.930 92 T HA -0.053 4.298 4.350 0.000 0.000 0.306 92 T C 0.112 174.867 174.700 0.092 0.000 1.045 92 T CA -0.025 62.111 62.100 0.059 0.000 1.134 92 T CB 0.602 69.497 68.868 0.044 0.000 0.961 92 T HN 0.353 nan 8.240 nan 0.000 0.545 93 Q N 2.213 122.071 119.800 0.097 0.000 2.313 93 Q HA 0.085 4.425 4.340 0.000 0.000 0.266 93 Q C -0.551 175.530 176.000 0.134 0.000 0.989 93 Q CA -0.262 55.639 55.803 0.163 0.000 0.890 93 Q CB 0.448 29.269 28.738 0.138 0.000 1.200 93 Q HN 0.485 nan 8.270 nan 0.000 0.396 94 Q N 2.088 121.994 119.800 0.177 0.000 2.345 94 Q HA 0.481 4.821 4.340 0.000 0.000 0.268 94 Q C -1.024 174.953 176.000 -0.039 0.000 1.054 94 Q CA -0.384 55.458 55.803 0.064 0.000 0.835 94 Q CB 2.411 31.266 28.738 0.195 0.000 1.339 94 Q HN 0.707 nan 8.270 nan 0.000 0.447 95 T N 1.515 115.838 114.554 -0.385 0.000 2.956 95 T HA 0.665 5.015 4.350 0.000 0.000 0.312 95 T C -1.425 172.685 174.700 -0.984 0.000 1.151 95 T CA -0.646 61.053 62.100 -0.667 0.000 1.024 95 T CB 0.992 69.420 68.868 -0.733 0.000 1.140 95 T HN 0.389 nan 8.240 nan 0.000 0.473 96 R N 2.375 122.177 120.500 -1.163 0.000 2.740 96 R HA 0.574 4.914 4.340 0.000 0.000 0.273 96 R C -1.415 174.388 176.300 -0.828 0.000 0.998 96 R CA -0.734 54.595 56.100 -1.286 0.000 0.900 96 R CB 1.867 30.904 30.300 -2.105 0.000 1.223 96 R HN 0.472 nan 8.270 nan 0.000 0.466 97 V N 3.655 123.251 119.914 -0.530 0.000 2.333 97 V HA 0.271 4.392 4.120 0.000 0.000 0.274 97 V C -0.170 175.919 176.094 -0.009 0.000 1.028 97 V CA -0.679 61.470 62.300 -0.252 0.000 0.851 97 V CB 1.067 32.822 31.823 -0.113 0.000 1.000 97 V HN 0.404 nan 8.190 nan 0.000 0.456 98 L N 5.784 126.852 121.223 -0.258 0.000 2.290 98 L HA 0.507 4.848 4.340 0.000 0.000 0.284 98 L C 0.699 177.437 176.870 -0.220 0.000 1.078 98 L CA 0.869 55.606 54.840 -0.172 0.000 0.815 98 L CB 1.501 43.196 42.059 -0.608 0.000 1.162 98 L HN 0.830 nan 8.230 nan 0.000 0.435 99 S N 0.431 116.121 115.700 -0.018 0.000 2.786 99 S HA 0.561 5.031 4.470 0.000 0.000 0.307 99 S C -0.038 174.551 174.600 -0.019 0.000 1.121 99 S CA -0.928 57.251 58.200 -0.034 0.000 0.975 99 S CB 0.998 64.170 63.200 -0.047 0.000 1.220 99 S HN 0.408 nan 8.310 nan 0.000 0.550 100 S N 0.694 116.398 115.700 0.007 0.000 2.673 100 S HA 0.401 4.871 4.470 0.000 0.000 0.308 100 S C 1.405 176.003 174.600 -0.002 0.000 1.246 100 S CA 0.819 59.027 58.200 0.013 0.000 1.077 100 S CB -0.564 62.670 63.200 0.057 0.000 0.814 100 S HN 1.827 nan 8.310 nan 0.000 0.503 101 G N 3.302 112.026 108.800 -0.127 0.000 2.199 101 G HA2 -0.203 3.757 3.960 0.000 0.000 0.254 101 G HA3 -0.203 3.757 3.960 0.000 0.000 0.254 101 G C -0.296 174.554 174.900 -0.083 0.000 0.982 101 G CA -0.029 45.024 45.100 -0.078 0.000 0.632 101 G HN 0.639 nan 8.290 nan 0.000 0.529 102 D N -0.539 119.798 120.400 -0.105 0.000 2.329 102 D HA 0.594 5.234 4.640 0.000 0.000 0.246 102 D C -0.200 176.129 176.300 0.048 0.000 1.111 102 D CA 0.183 54.214 54.000 0.051 0.000 0.941 102 D CB 1.091 42.003 40.800 0.186 0.000 1.169 102 D HN 0.285 nan 8.370 nan 0.000 0.441 103 Y N -0.727 119.593 120.300 0.034 0.000 2.477 103 Y HA 0.549 5.099 4.550 0.000 0.000 0.347 103 Y C -0.592 175.342 175.900 0.056 0.000 0.981 103 Y CA -0.842 57.221 58.100 -0.060 0.000 1.033 103 Y CB 2.099 40.160 38.460 -0.665 0.000 1.245 103 Y HN 0.351 nan 8.280 nan 0.000 0.455 104 G N 2.621 110.913 108.800 -0.847 0.000 2.666 104 G HA2 0.465 4.425 3.960 0.000 0.000 0.303 104 G HA3 0.465 4.425 3.960 0.000 0.000 0.303 104 G C -1.654 172.553 174.900 -1.155 0.000 1.412 104 G CA -0.809 43.797 45.100 -0.823 0.000 0.979 104 G HN 0.607 nan 8.290 nan 0.000 0.507 105 S N 0.622 115.576 115.700 -1.242 0.000 2.442 105 S HA 0.549 5.019 4.470 0.000 0.000 0.297 105 S C -0.238 174.075 174.600 -0.479 0.000 1.131 105 S CA -0.462 57.279 58.200 -0.765 0.000 1.092 105 S CB 1.097 63.592 63.200 -1.175 0.000 0.998 105 S HN 0.509 nan 8.310 nan 0.000 0.478 106 V N 8.355 128.187 119.914 -0.137 0.000 2.320 106 V HA 0.346 4.466 4.120 0.000 0.000 0.268 106 V C -2.324 173.548 176.094 -0.370 0.000 1.021 106 V CA -1.794 60.348 62.300 -0.262 0.000 0.813 106 V CB 0.784 32.415 31.823 -0.320 0.000 1.054 106 V HN 0.653 nan 8.190 nan 0.000 0.444 107 P HA 0.160 nan 4.420 nan 0.000 0.271 107 P C 0.206 177.244 177.300 -0.436 0.000 1.238 107 P CA -0.250 62.243 63.100 -1.011 0.000 0.794 107 P CB 0.564 31.889 31.700 -0.625 0.000 0.959 108 R N 1.519 121.837 120.500 -0.304 0.000 2.698 108 R HA 0.019 4.359 4.340 0.000 0.000 0.266 108 R C 0.488 176.747 176.300 -0.068 0.000 1.026 108 R CA 0.339 56.397 56.100 -0.070 0.000 1.102 108 R CB -0.529 29.766 30.300 -0.008 0.000 0.978 108 R HN 0.495 nan 8.270 nan 0.000 0.436 109 N N -0.968 117.721 118.700 -0.019 0.000 2.741 109 N HA -0.156 4.584 4.740 0.000 0.000 0.250 109 N C -1.360 174.122 175.510 -0.047 0.000 1.115 109 N CA 0.861 53.888 53.050 -0.039 0.000 0.724 109 N CB -1.015 37.443 38.487 -0.048 0.000 1.090 109 N HN 0.206 nan 8.380 nan 0.000 0.558 110 V N 0.825 120.708 119.914 -0.052 0.000 2.417 110 V HA 0.316 4.436 4.120 0.000 0.000 0.291 110 V C 0.716 176.800 176.094 -0.018 0.000 1.024 110 V CA -0.528 61.739 62.300 -0.055 0.000 0.861 110 V CB 2.002 33.759 31.823 -0.109 0.000 0.985 110 V HN 0.112 nan 8.190 nan 0.000 0.436 111 T N 6.133 120.624 114.554 -0.105 0.000 2.901 111 T HA 0.403 4.754 4.350 0.000 0.000 0.301 111 T C -0.274 174.209 174.700 -0.361 0.000 1.012 111 T CA 0.073 61.984 62.100 -0.315 0.000 1.135 111 T CB -0.123 68.455 68.868 -0.483 0.000 0.936 111 T HN 0.933 nan 8.240 nan 0.000 0.539 112 H N -0.314 118.386 119.070 -0.616 0.000 3.014 112 H HA 0.761 5.317 4.556 0.000 0.000 0.337 112 H C -1.007 174.136 175.328 -0.308 0.000 1.320 112 H CA -0.856 54.946 56.048 -0.410 0.000 1.128 112 H CB 1.696 31.330 29.762 -0.214 0.000 1.862 112 H HN 0.629 nan 8.280 nan 0.000 0.536 113 T N 0.281 114.861 114.554 0.043 0.000 2.718 113 T HA 0.564 4.914 4.350 0.000 0.000 0.306 113 T C -1.961 173.004 174.700 0.443 0.000 1.485 113 T CA -0.506 61.676 62.100 0.137 0.000 0.997 113 T CB 1.356 70.202 68.868 -0.036 0.000 1.504 113 T HN 0.659 nan 8.240 nan 0.000 0.497 114 F N 0.192 120.354 119.950 0.353 0.000 2.685 114 F HA 0.849 5.376 4.527 0.000 0.000 0.315 114 F C -1.178 174.884 175.800 0.437 0.000 1.126 114 F CA -0.997 57.257 58.000 0.424 0.000 0.950 114 F CB 1.861 40.989 39.000 0.212 0.000 1.360 114 F HN 0.705 nan 8.300 nan 0.000 0.469 115 Q N 2.167 122.331 119.800 0.607 0.000 2.271 115 Q HA 0.496 4.836 4.340 0.000 0.000 0.268 115 Q C -1.773 174.476 176.000 0.415 0.000 1.021 115 Q CA -0.854 55.169 55.803 0.367 0.000 0.802 115 Q CB 2.137 31.109 28.738 0.391 0.000 1.282 115 Q HN 0.732 nan 8.270 nan 0.000 0.431 116 I N 3.845 124.598 120.570 0.304 0.000 2.471 116 I HA -0.001 4.169 4.170 0.000 0.000 0.286 116 I C 0.901 177.086 176.117 0.113 0.000 1.079 116 I CA 0.723 62.177 61.300 0.256 0.000 1.398 116 I CB 1.159 39.253 38.000 0.157 0.000 1.403 116 I HN 0.914 nan 8.210 nan 0.000 0.530 117 Q N 4.220 124.139 119.800 0.197 0.000 2.388 117 Q HA 0.050 4.390 4.340 0.000 0.000 0.204 117 Q C -0.097 176.099 176.000 0.327 0.000 0.946 117 Q CA 0.327 56.267 55.803 0.229 0.000 0.880 117 Q CB 0.649 29.500 28.738 0.189 0.000 0.997 117 Q HN 0.589 nan 8.270 nan 0.000 0.552 118 D N 0.441 120.980 120.400 0.232 0.000 2.253 118 D HA 0.135 4.775 4.640 0.000 0.000 0.249 118 D C -1.905 174.519 176.300 0.206 0.000 1.049 118 D CA -1.906 52.215 54.000 0.203 0.000 0.929 118 D CB 1.485 42.378 40.800 0.155 0.000 1.176 118 D HN 0.025 nan 8.370 nan 0.000 0.437 119 P HA -0.125 nan 4.420 nan 0.000 0.216 119 P C 0.171 177.643 177.300 0.287 0.000 1.153 119 P CA 1.244 64.475 63.100 0.217 0.000 0.858 119 P CB 0.305 32.107 31.700 0.171 0.000 0.789 120 D N -0.862 119.680 120.400 0.238 0.000 2.772 120 D HA 0.103 4.743 4.640 0.000 0.000 0.273 120 D C -0.665 175.783 176.300 0.248 0.000 1.233 120 D CA -0.174 53.985 54.000 0.265 0.000 0.984 120 D CB -0.725 40.180 40.800 0.176 0.000 1.000 120 D HN -0.107 nan 8.370 nan 0.000 0.514 121 T N 1.121 115.825 114.554 0.250 0.000 2.837 121 T HA 0.369 4.719 4.350 0.000 0.000 0.285 121 T C -0.193 174.640 174.700 0.221 0.000 0.984 121 T CA -0.516 61.724 62.100 0.233 0.000 1.049 121 T CB 1.714 70.720 68.868 0.230 0.000 0.947 121 T HN 0.197 nan 8.240 nan 0.000 0.472 122 E N 2.944 123.288 120.200 0.240 0.000 2.246 122 E HA 0.444 4.794 4.350 0.000 0.000 0.266 122 E C -1.135 175.587 176.600 0.203 0.000 0.880 122 E CA -0.620 55.908 56.400 0.213 0.000 0.762 122 E CB 1.054 30.924 29.700 0.283 0.000 1.180 122 E HN 0.529 nan 8.360 nan 0.000 0.416 123 M N 2.625 122.262 119.600 0.062 0.000 2.294 123 M HA 0.340 4.820 4.480 0.000 0.000 0.335 123 M C -0.685 175.641 176.300 0.043 0.000 1.079 123 M CA -0.643 54.662 55.300 0.008 0.000 0.982 123 M CB 2.081 34.436 32.600 -0.409 0.000 1.651 123 M HN 0.360 nan 8.290 nan 0.000 0.437 124 T N 2.058 116.716 114.554 0.174 0.000 2.749 124 T HA 0.558 4.908 4.350 0.000 0.000 0.287 124 T C 0.173 174.912 174.700 0.065 0.000 0.970 124 T CA -0.577 61.612 62.100 0.147 0.000 0.980 124 T CB 1.224 70.237 68.868 0.241 0.000 0.924 124 T HN 0.830 nan 8.240 nan 0.000 0.456 125 G N 1.665 110.432 108.800 -0.054 0.000 2.372 125 G HA2 0.586 4.546 3.960 0.000 0.000 0.323 125 G HA3 0.586 4.546 3.960 0.000 0.000 0.323 125 G C -1.034 173.824 174.900 -0.070 0.000 1.152 125 G CA -0.435 44.574 45.100 -0.153 0.000 0.906 125 G HN 0.644 nan 8.290 nan 0.000 0.460 126 V N 3.867 123.739 119.914 -0.070 0.000 2.407 126 V HA 0.435 4.555 4.120 0.000 0.000 0.291 126 V C -0.235 175.801 176.094 -0.097 0.000 1.018 126 V CA -0.501 61.756 62.300 -0.071 0.000 0.842 126 V CB 1.159 32.923 31.823 -0.098 0.000 0.996 126 V HN 0.619 nan 8.190 nan 0.000 0.426 127 I N 5.329 125.863 120.570 -0.060 0.000 2.433 127 I HA 0.641 4.811 4.170 0.000 0.000 0.292 127 I C -0.818 175.280 176.117 -0.031 0.000 1.001 127 I CA -0.917 60.349 61.300 -0.056 0.000 1.119 127 I CB 2.202 40.178 38.000 -0.041 0.000 1.289 127 I HN 0.246 nan 8.210 nan 0.000 0.438 128 V N 7.085 126.950 119.914 -0.082 0.000 2.588 128 V HA 0.441 4.561 4.120 0.000 0.000 0.304 128 V C -2.149 173.971 176.094 0.043 0.000 1.042 128 V CA -1.539 60.694 62.300 -0.111 0.000 0.877 128 V CB 2.043 33.486 31.823 -0.632 0.000 0.996 128 V HN 0.585 nan 8.190 nan 0.000 0.425 129 P HA 0.248 nan 4.420 nan 0.000 0.279 129 P C 0.169 177.604 177.300 0.225 0.000 1.282 129 P CA -0.018 63.147 63.100 0.109 0.000 0.788 129 P CB 0.902 32.649 31.700 0.078 0.000 1.139 130 G N -2.413 106.496 108.800 0.181 0.000 2.572 130 G HA2 0.402 4.362 3.960 0.000 0.000 0.261 130 G HA3 0.402 4.362 3.960 0.000 0.000 0.261 130 G C 0.749 175.817 174.900 0.279 0.000 1.197 130 G CA -0.010 45.181 45.100 0.151 0.000 0.870 130 G HN 0.823 nan 8.290 nan 0.000 0.548 131 G N -0.685 108.220 108.800 0.174 0.000 2.195 131 G HA2 -0.275 3.685 3.960 0.000 0.000 0.224 131 G HA3 -0.275 3.685 3.960 0.000 0.000 0.224 131 G C 1.054 175.994 174.900 0.068 0.000 0.990 131 G CA 0.804 46.023 45.100 0.199 0.000 0.639 131 G HN 0.937 nan 8.290 nan 0.000 0.514 132 F N 2.710 122.604 119.950 -0.094 0.000 2.365 132 F HA 0.025 4.552 4.527 0.000 0.000 0.300 132 F C 2.554 178.206 175.800 -0.246 0.000 1.090 132 F CA 1.917 59.734 58.000 -0.305 0.000 1.408 132 F CB 0.174 38.853 39.000 -0.536 0.000 1.060 132 F HN 0.366 nan 8.300 nan 0.000 0.534 133 E N -0.268 119.805 120.200 -0.212 0.000 2.331 133 E HA -0.270 4.080 4.350 0.000 0.000 0.199 133 E C 1.231 177.235 176.600 -0.993 0.000 1.008 133 E CA 1.443 57.571 56.400 -0.453 0.000 0.843 133 E CB -0.877 28.421 29.700 -0.671 0.000 0.761 133 E HN 0.399 nan 8.360 nan 0.000 0.507 134 D N 1.304 121.245 120.400 -0.765 0.000 2.190 134 D HA -0.146 4.494 4.640 0.000 0.000 0.200 134 D C 1.916 177.947 176.300 -0.448 0.000 0.992 134 D CA 0.577 54.266 54.000 -0.518 0.000 0.854 134 D CB -0.265 40.458 40.800 -0.128 0.000 0.936 134 D HN 0.198 nan 8.370 nan 0.000 0.462 135 L N -0.153 120.639 121.223 -0.719 0.000 2.046 135 L HA -0.181 4.159 4.340 0.000 0.000 0.208 135 L C 1.913 178.294 176.870 -0.814 0.000 1.077 135 L CA 1.572 55.809 54.840 -1.004 0.000 0.747 135 L CB -0.752 40.439 42.059 -1.446 0.000 0.896 135 L HN -0.041 nan 8.230 nan 0.000 0.432 136 F N -0.914 118.707 119.950 -0.548 0.000 2.206 136 F HA -0.189 4.338 4.527 0.000 0.000 0.298 136 F C 2.433 178.118 175.800 -0.191 0.000 1.090 136 F CA 0.912 58.681 58.000 -0.384 0.000 1.323 136 F CB -0.937 37.873 39.000 -0.317 0.000 1.028 136 F HN 0.065 nan 8.300 nan 0.000 0.492 137 Y N -1.180 119.042 120.300 -0.130 0.000 2.145 137 Y HA -0.279 4.271 4.550 0.000 0.000 0.286 137 Y C 2.448 178.320 175.900 -0.046 0.000 1.145 137 Y CA 0.826 58.871 58.100 -0.092 0.000 1.148 137 Y CB -1.678 36.711 38.460 -0.119 0.000 0.981 137 Y HN 0.085 nan 8.280 nan 0.000 0.507 138 Y N 0.392 120.625 120.300 -0.112 0.000 2.070 138 Y HA -0.245 4.305 4.550 0.000 0.000 0.280 138 Y C 2.249 178.015 175.900 -0.223 0.000 1.148 138 Y CA 1.732 59.694 58.100 -0.230 0.000 1.125 138 Y CB -0.721 37.372 38.460 -0.611 0.000 0.975 138 Y HN 0.019 nan 8.280 nan 0.000 0.492 139 L N -0.595 120.485 121.223 -0.239 0.000 2.313 139 L HA 0.071 4.411 4.340 0.000 0.000 0.214 139 L C 1.550 178.357 176.870 -0.104 0.000 1.119 139 L CA 0.322 55.013 54.840 -0.248 0.000 0.809 139 L CB -1.046 40.875 42.059 -0.230 0.000 0.933 139 L HN 0.240 nan 8.230 nan 0.000 0.449 140 G N -0.454 108.340 108.800 -0.010 0.000 2.580 140 G HA2 0.385 4.345 3.960 0.000 0.000 0.278 140 G HA3 0.385 4.345 3.960 0.000 0.000 0.278 140 G C -0.637 174.299 174.900 0.059 0.000 1.212 140 G CA -0.170 44.983 45.100 0.087 0.000 0.939 140 G HN -0.069 nan 8.290 nan 0.000 0.513 141 T N 1.422 116.027 114.554 0.085 0.000 2.797 141 T HA 0.278 4.628 4.350 0.000 0.000 0.279 141 T C 0.411 175.161 174.700 0.084 0.000 0.991 141 T CA -0.694 61.440 62.100 0.057 0.000 0.979 141 T CB 0.824 69.717 68.868 0.042 0.000 0.943 141 T HN 0.707 nan 8.240 nan 0.000 0.444 142 N N 1.878 120.617 118.700 0.065 0.000 2.407 142 N HA 0.221 4.961 4.740 0.000 0.000 0.250 142 N C -0.717 174.845 175.510 0.086 0.000 1.236 142 N CA -0.400 52.697 53.050 0.079 0.000 0.879 142 N CB 0.683 39.200 38.487 0.051 0.000 1.088 142 N HN 0.624 nan 8.380 nan 0.000 0.450 143 A N 1.684 124.573 122.820 0.115 0.000 2.343 143 A HA 0.461 4.781 4.320 0.000 0.000 0.308 143 A C 0.786 178.479 177.584 0.181 0.000 1.092 143 A CA -0.773 51.326 52.037 0.104 0.000 0.751 143 A CB 1.401 20.443 19.000 0.070 0.000 1.203 143 A HN 0.716 nan 8.150 nan 0.000 0.452 144 T N 0.493 115.110 114.554 0.105 0.000 2.894 144 T HA 0.009 4.359 4.350 0.000 0.000 0.258 144 T C 0.456 175.185 174.700 0.048 0.000 1.043 144 T CA 1.304 63.443 62.100 0.065 0.000 1.141 144 T CB -0.301 68.559 68.868 -0.014 0.000 0.873 144 T HN 0.907 nan 8.240 nan 0.000 0.449 145 D N 1.318 121.724 120.400 0.009 0.000 2.886 145 D HA -0.148 4.492 4.640 0.000 0.000 0.221 145 D C 0.857 177.071 176.300 -0.142 0.000 1.227 145 D CA 0.587 54.558 54.000 -0.048 0.000 0.746 145 D CB -1.164 39.609 40.800 -0.045 0.000 0.935 145 D HN 0.281 nan 8.370 nan 0.000 0.399 146 T N -0.334 114.162 114.554 -0.097 0.000 2.737 146 T HA -0.208 4.142 4.350 0.000 0.000 0.269 146 T C 1.878 176.549 174.700 -0.048 0.000 1.040 146 T CA 2.218 64.261 62.100 -0.094 0.000 1.142 146 T CB -0.281 68.568 68.868 -0.032 0.000 0.861 146 T HN 0.605 nan 8.240 nan 0.000 0.456 147 T N -1.616 112.932 114.554 -0.009 0.000 3.113 147 T HA 0.037 4.387 4.350 0.000 0.000 0.256 147 T C 0.443 175.254 174.700 0.185 0.000 1.131 147 T CA 0.401 62.554 62.100 0.088 0.000 1.074 147 T CB -0.483 68.400 68.868 0.026 0.000 0.944 147 T HN 0.568 nan 8.240 nan 0.000 0.516 148 H N 0.296 119.364 119.070 -0.004 0.000 2.862 148 H HA -0.120 4.436 4.556 0.000 0.000 0.290 148 H C 0.411 175.662 175.328 -0.128 0.000 1.211 148 H CA 0.810 56.852 56.048 -0.010 0.000 1.140 148 H CB -2.612 27.173 29.762 0.039 0.000 1.341 148 H HN 0.487 nan 8.280 nan 0.000 0.392 149 T N -0.211 114.294 114.554 -0.081 0.000 2.930 149 T HA 0.087 4.437 4.350 0.000 0.000 0.306 149 T C -0.914 173.597 174.700 -0.314 0.000 1.045 149 T CA -1.110 60.864 62.100 -0.211 0.000 1.134 149 T CB 0.817 69.581 68.868 -0.174 0.000 0.961 149 T HN 0.042 nan 8.240 nan 0.000 0.545 150 P HA -0.048 nan 4.420 nan 0.000 0.215 150 P C -0.668 176.554 177.300 -0.129 0.000 1.163 150 P CA 1.456 64.234 63.100 -0.538 0.000 0.894 150 P CB -0.016 31.328 31.700 -0.595 0.000 0.791 151 Y N -4.346 115.871 120.300 -0.138 0.000 2.615 151 Y HA 0.535 5.085 4.550 0.000 0.000 0.341 151 Y C -0.629 175.231 175.900 -0.067 0.000 1.089 151 Y CA -2.467 55.580 58.100 -0.088 0.000 1.049 151 Y CB 0.255 38.674 38.460 -0.068 0.000 1.296 151 Y HN -0.356 nan 8.280 nan 0.000 0.470 152 I N 4.300 124.999 120.570 0.215 0.000 2.452 152 I HA 0.192 4.362 4.170 0.000 0.000 0.287 152 I C -2.086 174.150 176.117 0.198 0.000 1.079 152 I CA -2.285 59.087 61.300 0.119 0.000 1.387 152 I CB -0.163 37.887 38.000 0.083 0.000 1.404 152 I HN 0.529 nan 8.210 nan 0.000 0.522 153 P HA 0.309 nan 4.420 nan 0.000 0.272 153 P C -0.352 177.011 177.300 0.105 0.000 1.230 153 P CA -0.004 63.164 63.100 0.114 0.000 0.788 153 P CB 1.299 33.004 31.700 0.009 0.000 0.949 170 S N 1.227 116.920 115.700 -0.012 0.000 2.359 170 S HA -0.226 4.244 4.470 0.000 0.000 0.224 170 S C 2.086 176.668 174.600 -0.029 0.000 1.035 170 S CA 3.059 61.250 58.200 -0.015 0.000 1.018 170 S CB -0.522 62.681 63.200 0.005 0.000 0.876 170 S HN 0.616 nan 8.310 nan 0.000 0.448 171 T N 1.063 115.616 114.554 -0.001 0.000 2.699 171 T HA -0.091 4.259 4.350 0.000 0.000 0.268 171 T C 1.757 176.491 174.700 0.057 0.000 1.036 171 T CA 1.625 63.747 62.100 0.037 0.000 1.147 171 T CB -0.799 68.114 68.868 0.075 0.000 0.862 171 T HN 0.454 nan 8.240 nan 0.000 0.446 172 L N 0.723 121.951 121.223 0.008 0.000 2.552 172 L HA 0.069 4.409 4.340 0.000 0.000 0.227 172 L C 2.900 179.720 176.870 -0.083 0.000 1.146 172 L CA 0.546 55.398 54.840 0.020 0.000 0.858 172 L CB -0.643 41.375 42.059 -0.067 0.000 0.969 172 L HN 0.397 nan 8.230 nan 0.000 0.451 173 Q N -0.544 119.115 119.800 -0.234 0.000 2.234 173 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 173 Q C 2.385 178.246 176.000 -0.232 0.000 0.980 173 Q CA 1.650 57.157 55.803 -0.494 0.000 0.869 173 Q CB -0.116 28.387 28.738 -0.392 0.000 0.912 173 Q HN 0.366 nan 8.270 nan 0.000 0.436 174 S N -0.238 115.367 115.700 -0.158 0.000 2.447 174 S HA -0.077 4.393 4.470 0.000 0.000 0.233 174 S C 1.010 175.361 174.600 -0.416 0.000 1.006 174 S CA 0.736 58.770 58.200 -0.277 0.000 0.957 174 S CB -0.012 62.951 63.200 -0.396 0.000 0.773 174 S HN 0.331 nan 8.310 nan 0.000 0.507 175 F N 1.308 121.122 119.950 -0.226 0.000 2.660 175 F HA 0.334 4.861 4.527 0.000 0.000 0.302 175 F C 0.689 176.452 175.800 -0.062 0.000 1.103 175 F CA -0.079 57.758 58.000 -0.272 0.000 1.340 175 F CB -0.007 38.723 39.000 -0.449 0.000 1.048 175 F HN 0.110 nan 8.300 nan 0.000 0.551 176 D N 0.880 121.385 120.400 0.175 0.000 2.746 176 D HA -0.172 4.468 4.640 0.000 0.000 0.236 176 D C -1.126 175.497 176.300 0.539 0.000 1.129 176 D CA 0.298 54.549 54.000 0.418 0.000 0.691 176 D CB -1.003 40.174 40.800 0.628 0.000 1.077 176 D HN 0.028 nan 8.370 nan 0.000 0.432 177 V N 1.922 121.920 119.914 0.141 0.000 2.443 177 V HA 0.477 4.597 4.120 0.000 0.000 0.293 177 V C -0.425 175.549 176.094 -0.201 0.000 1.021 177 V CA -0.683 61.710 62.300 0.154 0.000 0.848 177 V CB 1.416 33.278 31.823 0.064 0.000 0.998 177 V HN 0.100 nan 8.190 nan 0.000 0.424 178 Y N 2.841 123.202 120.300 0.102 0.000 2.328 178 Y HA 0.704 5.255 4.550 0.000 0.000 0.333 178 Y C 0.652 176.573 175.900 0.035 0.000 0.958 178 Y CA -0.633 57.502 58.100 0.059 0.000 1.167 178 Y CB 1.704 40.194 38.460 0.050 0.000 1.151 178 Y HN 0.740 nan 8.280 nan 0.000 0.470 179 A N 2.751 125.635 122.820 0.107 0.000 2.483 179 A HA 0.349 4.669 4.320 0.000 0.000 0.238 179 A C 0.165 177.791 177.584 0.071 0.000 1.070 179 A CA -0.218 51.859 52.037 0.068 0.000 0.770 179 A CB 0.193 19.210 19.000 0.029 0.000 1.008 179 A HN 0.673 nan 8.150 nan 0.000 0.497 180 E N 2.817 123.039 120.200 0.038 0.000 3.303 180 E HA 0.210 4.560 4.350 0.000 0.000 0.215 180 E C -0.088 176.550 176.600 0.064 0.000 1.181 180 E CA -0.437 55.987 56.400 0.039 0.000 0.998 180 E CB 0.812 30.501 29.700 -0.017 0.000 1.312 180 E HN 0.545 nan 8.360 nan 0.000 0.412 181 L N 0.958 122.211 121.223 0.050 0.000 2.265 181 L HA -0.148 4.192 4.340 0.000 0.000 0.215 181 L C 2.146 179.043 176.870 0.046 0.000 1.117 181 L CA 1.640 56.504 54.840 0.039 0.000 0.782 181 L CB -0.669 41.403 42.059 0.021 0.000 0.914 181 L HN 0.264 nan 8.230 nan 0.000 0.441 182 S N -2.066 113.672 115.700 0.064 0.000 2.562 182 S HA -0.017 4.453 4.470 0.000 0.000 0.221 182 S C 0.688 175.330 174.600 0.070 0.000 0.975 182 S CA -0.431 57.798 58.200 0.049 0.000 0.918 182 S CB -0.640 62.587 63.200 0.045 0.000 0.772 182 S HN 0.167 nan 8.310 nan 0.000 0.531 183 F N 3.193 123.111 119.950 -0.052 0.000 2.438 183 F HA 0.457 4.984 4.527 0.000 0.000 0.356 183 F C -0.227 175.510 175.800 -0.106 0.000 1.099 183 F CA 0.077 58.035 58.000 -0.070 0.000 1.185 183 F CB 0.983 39.938 39.000 -0.074 0.000 1.115 183 F HN -0.076 nan 8.300 nan 0.000 0.526 184 T N 8.056 122.221 114.554 -0.650 0.000 2.809 184 T HA 0.305 4.655 4.350 0.000 0.000 0.296 184 T C -2.601 171.612 174.700 -0.811 0.000 1.015 184 T CA -1.354 60.433 62.100 -0.522 0.000 0.954 184 T CB 1.168 69.846 68.868 -0.318 0.000 0.950 184 T HN 0.310 nan 8.240 nan 0.000 0.450 185 P HA 0.077 nan 4.420 nan 0.000 0.263 185 P C 0.229 177.279 177.300 -0.416 0.000 1.195 185 P CA -0.358 62.236 63.100 -0.843 0.000 0.762 185 P CB 0.375 31.239 31.700 -1.394 0.000 0.799 186 R N 1.399 121.845 120.500 -0.090 0.000 2.643 186 R HA 0.246 4.586 4.340 0.000 0.000 0.270 186 R C 0.036 176.449 176.300 0.187 0.000 1.061 186 R CA -0.053 56.074 56.100 0.046 0.000 1.107 186 R CB -0.420 29.926 30.300 0.078 0.000 0.999 186 R HN 0.441 nan 8.270 nan 0.000 0.460 187 T N -2.341 112.262 114.554 0.081 0.000 3.331 187 T HA 0.066 4.417 4.350 0.000 0.000 0.282 187 T C -0.262 174.471 174.700 0.056 0.000 1.010 187 T CA -0.593 61.564 62.100 0.094 0.000 0.928 187 T CB -0.077 68.816 68.868 0.040 0.000 1.154 187 T HN 0.758 nan 8.240 nan 0.000 0.516 188 D N 0.134 120.559 120.400 0.041 0.000 2.643 188 D HA 0.109 4.749 4.640 0.000 0.000 0.244 188 D C -0.147 176.150 176.300 -0.005 0.000 1.257 188 D CA -0.414 53.593 54.000 0.011 0.000 0.831 188 D CB -0.322 40.477 40.800 -0.001 0.000 1.043 188 D HN 0.141 nan 8.370 nan 0.000 0.488 189 T N 0.171 114.723 114.554 -0.002 0.000 2.888 189 T HA 0.348 4.699 4.350 0.000 0.000 0.301 189 T C 0.161 174.841 174.700 -0.033 0.000 1.001 189 T CA -0.115 61.957 62.100 -0.047 0.000 1.147 189 T CB 1.562 70.392 68.868 -0.062 0.000 0.931 189 T HN 0.012 nan 8.240 nan 0.000 0.541 190 V N 4.039 123.926 119.914 -0.044 0.000 2.777 190 V HA 0.356 4.476 4.120 0.000 0.000 0.306 190 V C -0.049 176.033 176.094 -0.020 0.000 1.112 190 V CA -1.273 61.013 62.300 -0.024 0.000 0.917 190 V CB 1.886 33.698 31.823 -0.019 0.000 1.018 190 V HN 0.924 nan 8.190 nan 0.000 0.426 191 N N 3.085 121.781 118.700 -0.006 0.000 2.721 191 N HA -0.209 4.531 4.740 0.000 0.000 0.249 191 N C 1.141 176.685 175.510 0.056 0.000 1.072 191 N CA 1.899 54.958 53.050 0.015 0.000 0.710 191 N CB -1.040 37.456 38.487 0.015 0.000 0.993 191 N HN 1.772 nan 8.380 nan 0.000 0.547 192 G N -2.448 106.362 108.800 0.016 0.000 2.148 192 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 192 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 192 G C 0.133 174.943 174.900 -0.150 0.000 0.981 192 G CA 1.091 46.202 45.100 0.018 0.000 0.670 192 G HN 0.936 nan 8.290 nan 0.000 0.528 193 T N -1.335 113.119 114.554 -0.168 0.000 2.853 193 T HA 0.887 5.237 4.350 0.000 0.000 0.311 193 T C -1.044 173.523 174.700 -0.222 0.000 1.307 193 T CA 0.720 62.630 62.100 -0.316 0.000 1.019 193 T CB 1.558 70.272 68.868 -0.256 0.000 1.264 193 T HN 1.949 nan 8.240 nan 0.000 0.497 194 A N 3.596 126.260 122.820 -0.260 0.000 2.577 194 A HA 0.830 5.150 4.320 0.000 0.000 0.297 194 A C -3.119 174.376 177.584 -0.150 0.000 1.060 194 A CA -1.307 50.638 52.037 -0.152 0.000 0.697 194 A CB 1.518 20.457 19.000 -0.101 0.000 1.281 194 A HN 0.597 nan 8.150 nan 0.000 0.402 195 P HA 0.284 nan 4.420 nan 0.000 0.274 195 P C 0.949 178.216 177.300 -0.056 0.000 1.260 195 P CA 0.557 63.625 63.100 -0.052 0.000 0.793 195 P CB 0.845 32.529 31.700 -0.027 0.000 1.048 196 A N 1.209 124.006 122.820 -0.038 0.000 2.019 196 A HA -0.167 4.154 4.320 0.000 0.000 0.219 196 A C 1.351 178.918 177.584 -0.028 0.000 1.164 196 A CA 1.519 53.537 52.037 -0.033 0.000 0.644 196 A CB -1.437 17.549 19.000 -0.023 0.000 0.805 196 A HN 0.730 nan 8.150 nan 0.000 0.449 197 N N 0.969 119.656 118.700 -0.023 0.000 2.623 197 N HA 0.035 4.775 4.740 0.000 0.000 0.263 197 N C -0.132 175.370 175.510 -0.014 0.000 1.218 197 N CA 0.757 53.798 53.050 -0.015 0.000 0.949 197 N CB -0.855 37.627 38.487 -0.008 0.000 1.270 197 N HN 0.401 nan 8.380 nan 0.000 0.507 198 T N -3.748 110.791 114.554 -0.024 0.000 2.926 198 T HA 0.620 4.970 4.350 0.000 0.000 0.289 198 T C -0.436 174.259 174.700 -0.007 0.000 1.054 198 T CA -0.839 61.251 62.100 -0.018 0.000 1.015 198 T CB 1.681 70.513 68.868 -0.061 0.000 1.167 198 T HN -0.120 nan 8.240 nan 0.000 0.526 199 V N 1.651 121.575 119.914 0.017 0.000 2.378 199 V HA 0.532 4.652 4.120 0.000 0.000 0.288 199 V C -1.167 174.982 176.094 0.092 0.000 1.016 199 V CA -0.727 61.566 62.300 -0.012 0.000 0.840 199 V CB 1.050 32.837 31.823 -0.059 0.000 0.994 199 V HN 0.891 nan 8.190 nan 0.000 0.431 200 W N 6.152 127.299 121.300 -0.254 0.000 2.728 200 W HA 0.359 5.020 4.660 0.000 0.000 0.324 200 W C 0.299 176.681 176.519 -0.229 0.000 1.012 200 W CA -0.449 56.743 57.345 -0.255 0.000 1.279 200 W CB 0.822 30.181 29.460 -0.169 0.000 1.289 200 W HN 0.889 nan 8.180 nan 0.000 0.418 201 H N 1.894 120.415 119.070 -0.915 0.000 3.080 201 H HA -0.184 4.372 4.556 0.000 0.000 0.254 201 H C 1.229 176.119 175.328 -0.731 0.000 1.179 201 H CA 2.021 57.578 56.048 -0.818 0.000 1.144 201 H CB -1.569 27.900 29.762 -0.488 0.000 1.261 201 H HN 0.479 nan 8.280 nan 0.000 0.333 202 T N -2.939 111.110 114.554 -0.841 0.000 3.058 202 T HA 0.536 4.886 4.350 0.000 0.000 0.278 202 T C 0.953 175.190 174.700 -0.772 0.000 0.974 202 T CA 0.489 62.239 62.100 -0.584 0.000 0.893 202 T CB 1.793 70.506 68.868 -0.258 0.000 1.138 202 T HN 0.690 nan 8.240 nan 0.000 0.529 203 G N 0.534 108.531 108.800 -1.339 0.000 2.349 203 G HA2 0.572 4.532 3.960 0.000 0.000 0.294 203 G HA3 0.572 4.532 3.960 0.000 0.000 0.294 203 G C -1.122 173.516 174.900 -0.437 0.000 1.380 203 G CA -0.422 44.251 45.100 -0.712 0.000 0.811 203 G HN 0.536 nan 8.290 nan 0.000 0.519 204 A N -0.416 122.451 122.820 0.078 0.000 2.498 204 A HA 0.550 4.870 4.320 0.000 0.000 0.239 204 A C 0.352 178.005 177.584 0.116 0.000 1.068 204 A CA 0.339 52.507 52.037 0.218 0.000 0.766 204 A CB -0.115 18.993 19.000 0.181 0.000 1.003 204 A HN 0.676 nan 8.150 nan 0.000 0.497 205 N N -0.092 118.723 118.700 0.193 0.000 2.321 205 N HA 0.594 5.334 4.740 0.000 0.000 0.299 205 N C -0.495 175.140 175.510 0.208 0.000 1.048 205 N CA -0.258 52.914 53.050 0.202 0.000 0.836 205 N CB 1.979 40.636 38.487 0.283 0.000 1.269 205 N HN 0.875 nan 8.380 nan 0.000 0.486 206 A N 1.594 124.516 122.820 0.170 0.000 2.311 206 A HA 0.651 4.971 4.320 0.000 0.000 0.334 206 A C -0.579 177.059 177.584 0.090 0.000 1.139 206 A CA -0.520 51.591 52.037 0.124 0.000 0.830 206 A CB 0.527 19.570 19.000 0.071 0.000 1.234 206 A HN 0.510 nan 8.150 nan 0.000 0.483 207 L N 1.032 122.250 121.223 -0.008 0.000 2.464 207 L HA 0.461 4.801 4.340 0.000 0.000 0.264 207 L C 1.255 177.827 176.870 -0.497 0.000 1.199 207 L CA 0.655 55.273 54.840 -0.370 0.000 0.818 207 L CB 0.348 42.258 42.059 -0.248 0.000 1.102 207 L HN 0.832 nan 8.230 nan 0.000 0.473 208 A N 1.333 123.555 122.820 -0.996 0.000 2.520 208 A HA 0.141 4.461 4.320 0.000 0.000 0.235 208 A C 1.261 178.723 177.584 -0.204 0.000 1.065 208 A CA 0.262 52.065 52.037 -0.391 0.000 0.764 208 A CB -0.049 18.817 19.000 -0.223 0.000 1.002 208 A HN 0.809 nan 8.150 nan 0.000 0.502 209 S N -0.196 115.456 115.700 -0.080 0.000 2.474 209 S HA 0.057 4.528 4.470 0.000 0.000 0.235 209 S C 0.903 175.491 174.600 -0.019 0.000 0.997 209 S CA 1.453 59.630 58.200 -0.037 0.000 0.949 209 S CB -0.168 63.027 63.200 -0.008 0.000 0.766 209 S HN 0.979 nan 8.310 nan 0.000 0.517 210 T N -0.293 114.254 114.554 -0.011 0.000 2.792 210 T HA 0.610 4.960 4.350 0.000 0.000 0.303 210 T C -1.440 173.283 174.700 0.039 0.000 1.310 210 T CA -0.364 61.745 62.100 0.014 0.000 1.007 210 T CB 1.289 70.169 68.868 0.020 0.000 1.335 210 T HN 0.092 nan 8.240 nan 0.000 0.504 211 A N 0.144 122.997 122.820 0.055 0.000 2.425 211 A HA 0.579 4.899 4.320 0.000 0.000 0.242 211 A C 1.516 179.127 177.584 0.045 0.000 1.077 211 A CA 0.790 52.874 52.037 0.079 0.000 0.781 211 A CB -0.833 18.217 19.000 0.083 0.000 1.020 211 A HN 2.132 nan 8.150 nan 0.000 0.494 212 G N 0.809 109.619 108.800 0.017 0.000 2.213 212 G HA2 -0.157 3.803 3.960 0.000 0.000 0.236 212 G HA3 -0.157 3.803 3.960 0.000 0.000 0.236 212 G C -0.233 174.657 174.900 -0.016 0.000 0.991 212 G CA 0.315 45.400 45.100 -0.025 0.000 0.629 212 G HN 0.808 nan 8.290 nan 0.000 0.517 213 D N 2.214 122.638 120.400 0.040 0.000 2.192 213 D HA 0.531 5.171 4.640 0.000 0.000 0.246 213 D C -2.026 174.337 176.300 0.105 0.000 1.042 213 D CA -1.245 52.793 54.000 0.063 0.000 0.847 213 D CB 2.229 43.080 40.800 0.085 0.000 1.186 213 D HN 0.205 nan 8.370 nan 0.000 0.461 214 P HA 0.205 nan 4.420 nan 0.000 0.274 214 P C -1.057 176.192 177.300 -0.085 0.000 1.237 214 P CA -0.220 62.773 63.100 -0.177 0.000 0.793 214 P CB 0.598 32.138 31.700 -0.266 0.000 0.977 215 Y N -1.794 118.200 120.300 -0.511 0.000 2.656 215 Y HA 0.737 5.287 4.550 0.000 0.000 0.334 215 Y C -1.725 173.775 175.900 -0.667 0.000 1.179 215 Y CA -1.548 56.337 58.100 -0.359 0.000 1.050 215 Y CB 0.706 39.157 38.460 -0.014 0.000 1.308 215 Y HN 0.112 nan 8.280 nan 0.000 0.456 216 F N 2.181 122.213 119.950 0.137 0.000 2.578 216 F HA 0.723 5.250 4.527 0.000 0.000 0.311 216 F C -1.018 175.024 175.800 0.403 0.000 1.094 216 F CA -1.208 56.832 58.000 0.066 0.000 0.923 216 F CB 2.095 40.950 39.000 -0.241 0.000 1.230 216 F HN 0.288 nan 8.300 nan 0.000 0.450 217 I N 2.422 123.368 120.570 0.626 0.000 2.439 217 I HA 0.511 4.681 4.170 0.000 0.000 0.285 217 I C 0.006 176.341 176.117 0.364 0.000 1.021 217 I CA -0.985 60.633 61.300 0.529 0.000 1.091 217 I CB 1.165 39.468 38.000 0.505 0.000 1.242 217 I HN 0.732 nan 8.210 nan 0.000 0.439 218 A N 5.273 128.082 122.820 -0.018 0.000 2.371 218 A HA 0.283 4.603 4.320 0.000 0.000 0.257 218 A C 0.450 178.014 177.584 -0.033 0.000 1.089 218 A CA -0.354 51.316 52.037 -0.611 0.000 0.794 218 A CB 0.073 18.116 19.000 -1.594 0.000 1.029 218 A HN 0.738 nan 8.150 nan 0.000 0.488 219 N N 0.712 119.409 118.700 -0.006 0.000 2.332 219 N HA 0.224 4.964 4.740 0.000 0.000 0.274 219 N C 1.239 176.780 175.510 0.052 0.000 1.351 219 N CA 1.950 55.082 53.050 0.135 0.000 0.875 219 N CB -0.113 38.460 38.487 0.143 0.000 1.140 219 N HN 1.422 nan 8.380 nan 0.000 0.489 220 G N 2.661 111.504 108.800 0.072 0.000 2.176 220 G HA2 -0.282 3.678 3.960 0.000 0.000 0.253 220 G HA3 -0.282 3.678 3.960 0.000 0.000 0.253 220 G C 0.615 175.400 174.900 -0.191 0.000 0.979 220 G CA 0.340 45.379 45.100 -0.102 0.000 0.641 220 G HN 0.655 nan 8.290 nan 0.000 0.530 221 W N 1.150 122.451 121.300 0.001 0.000 3.211 221 W HA 0.527 5.187 4.660 -0.000 0.000 0.292 221 W C 1.718 178.268 176.519 0.051 0.000 1.268 221 W CA 0.023 57.358 57.345 -0.016 0.000 1.702 221 W CB 0.407 29.805 29.460 -0.104 0.000 1.092 221 W HN 0.499 nan 8.180 nan 0.000 0.643 222 G N 1.308 110.293 108.800 0.309 0.000 2.543 222 G HA2 0.391 4.351 3.960 0.000 0.000 0.290 222 G HA3 0.391 4.351 3.960 0.000 0.000 0.290 222 G C -2.346 172.667 174.900 0.188 0.000 1.310 222 G CA -1.166 44.105 45.100 0.285 0.000 1.025 222 G HN -0.333 nan 8.290 nan 0.000 0.502 223 P HA 0.241 nan 4.420 nan 0.000 0.271 223 P C -0.928 176.402 177.300 0.049 0.000 1.218 223 P CA 0.198 63.340 63.100 0.069 0.000 0.780 223 P CB 1.121 32.892 31.700 0.120 0.000 0.901 224 K N 1.676 121.999 120.400 -0.129 0.000 2.477 224 K HA 0.578 4.898 4.320 0.000 0.000 0.255 224 K C -1.132 175.276 176.600 -0.321 0.000 0.952 224 K CA -0.596 55.667 56.287 -0.039 0.000 0.826 224 K CB 1.899 34.455 32.500 0.093 0.000 1.331 224 K HN 0.360 nan 8.250 nan 0.000 0.437 225 Y N 0.688 121.069 120.300 0.134 0.000 2.477 225 Y HA 0.432 4.982 4.550 0.000 0.000 0.347 225 Y C -0.932 174.998 175.900 0.050 0.000 0.981 225 Y CA -1.053 57.118 58.100 0.120 0.000 1.033 225 Y CB 1.593 40.086 38.460 0.054 0.000 1.245 225 Y HN 0.344 nan 8.280 nan 0.000 0.455 226 L N 4.314 125.596 121.223 0.098 0.000 2.287 226 L HA 0.514 4.854 4.340 0.000 0.000 0.287 226 L C -0.746 176.087 176.870 -0.061 0.000 1.022 226 L CA -0.247 54.480 54.840 -0.188 0.000 0.814 226 L CB 0.740 42.318 42.059 -0.802 0.000 1.217 226 L HN 0.698 nan 8.230 nan 0.000 0.420 227 N N 2.196 120.882 118.700 -0.024 0.000 2.408 227 N HA 0.248 4.988 4.740 0.000 0.000 0.280 227 N C -0.164 175.342 175.510 -0.007 0.000 1.002 227 N CA 0.193 53.241 53.050 -0.004 0.000 0.907 227 N CB 1.757 40.261 38.487 0.029 0.000 1.161 227 N HN 0.726 nan 8.380 nan 0.000 0.488 228 S N 2.280 117.948 115.700 -0.054 0.000 2.602 228 S HA 0.022 4.492 4.470 0.000 0.000 0.240 228 S C 1.132 175.565 174.600 -0.278 0.000 0.992 228 S CA -0.277 57.862 58.200 -0.102 0.000 0.971 228 S CB 0.601 63.809 63.200 0.014 0.000 0.855 228 S HN 0.568 nan 8.310 nan 0.000 0.481 229 Q N 1.400 120.959 119.800 -0.402 0.000 2.172 229 Q HA 0.091 4.431 4.340 0.000 0.000 0.200 229 Q C -0.228 175.291 176.000 -0.801 0.000 0.964 229 Q CA 1.486 56.854 55.803 -0.725 0.000 0.855 229 Q CB -0.202 27.848 28.738 -1.147 0.000 0.918 229 Q HN 0.810 nan 8.270 nan 0.000 0.444 230 Y N -1.070 119.130 120.300 -0.166 0.000 2.672 230 Y HA 0.606 5.156 4.550 0.000 0.000 0.272 230 Y C 0.500 176.242 175.900 -0.263 0.000 1.055 230 Y CA -0.221 57.752 58.100 -0.212 0.000 1.151 230 Y CB 0.767 39.133 38.460 -0.157 0.000 1.190 230 Y HN 0.147 nan 8.280 nan 0.000 0.574 231 G N -0.424 108.215 108.800 -0.268 0.000 2.466 231 G HA2 -0.159 3.801 3.960 0.000 0.000 0.316 231 G HA3 -0.159 3.801 3.960 0.000 0.000 0.316 231 G C -1.669 173.074 174.900 -0.262 0.000 1.270 231 G CA -1.309 43.606 45.100 -0.309 0.000 0.982 231 G HN -0.022 nan 8.290 nan 0.000 0.506 232 Y N 1.391 121.637 120.300 -0.089 0.000 2.330 232 Y HA 0.670 5.220 4.550 -0.000 0.000 0.336 232 Y C 0.874 176.621 175.900 -0.255 0.000 1.036 232 Y CA -0.337 57.615 58.100 -0.246 0.000 1.125 232 Y CB 1.861 40.048 38.460 -0.455 0.000 1.194 232 Y HN 0.551 nan 8.280 nan 0.000 0.469 233 Q N 3.679 123.503 119.800 0.039 0.000 2.323 233 Q HA 0.604 4.944 4.340 0.000 0.000 0.271 233 Q C -1.350 174.660 176.000 0.017 0.000 1.048 233 Q CA -0.707 55.106 55.803 0.015 0.000 0.792 233 Q CB 2.976 31.731 28.738 0.028 0.000 1.280 233 Q HN 0.621 nan 8.270 nan 0.000 0.441 234 I N 2.286 122.881 120.570 0.042 0.000 2.362 234 I HA 0.342 4.512 4.170 0.000 0.000 0.289 234 I C -0.583 175.553 176.117 0.032 0.000 0.994 234 I CA -0.959 60.380 61.300 0.065 0.000 1.158 234 I CB 1.676 39.775 38.000 0.164 0.000 1.315 234 I HN 0.244 nan 8.210 nan 0.000 0.451 235 V N 5.769 125.714 119.914 0.052 0.000 2.394 235 V HA 0.552 4.672 4.120 0.000 0.000 0.282 235 V C 0.409 176.542 176.094 0.064 0.000 1.031 235 V CA -0.503 61.792 62.300 -0.008 0.000 0.881 235 V CB 1.469 33.269 31.823 -0.039 0.000 0.982 235 V HN 0.821 nan 8.190 nan 0.000 0.451 236 A N 7.549 130.327 122.820 -0.069 0.000 2.394 236 A HA 0.747 5.067 4.320 0.000 0.000 0.333 236 A C -2.667 174.783 177.584 -0.223 0.000 1.397 236 A CA -1.697 50.310 52.037 -0.051 0.000 0.884 236 A CB 0.410 19.376 19.000 -0.057 0.000 1.147 236 A HN 0.624 nan 8.150 nan 0.000 0.505 237 P HA 0.172 nan 4.420 nan 0.000 0.268 237 P C -0.055 177.314 177.300 0.115 0.000 1.205 237 P CA 0.208 63.285 63.100 -0.038 0.000 0.771 237 P CB 0.346 32.090 31.700 0.073 0.000 0.858 238 F N 0.879 120.791 119.950 -0.062 0.000 2.577 238 F HA 0.189 4.716 4.527 0.000 0.000 0.276 238 F C 0.625 176.479 175.800 0.090 0.000 1.032 238 F CA 0.318 58.231 58.000 -0.146 0.000 1.297 238 F CB 0.023 38.562 39.000 -0.770 0.000 1.061 238 F HN -0.026 nan 8.300 nan 0.000 0.680 239 V N 0.954 120.965 119.914 0.163 0.000 2.577 239 V HA 0.520 4.640 4.120 0.000 0.000 0.303 239 V C -0.076 175.951 176.094 -0.111 0.000 1.042 239 V CA -0.598 61.721 62.300 0.032 0.000 0.872 239 V CB 1.653 33.312 31.823 -0.273 0.000 0.998 239 V HN 0.289 nan 8.190 nan 0.000 0.423 240 T N 1.364 115.874 114.554 -0.074 0.000 2.883 240 T HA 0.716 5.066 4.350 0.000 0.000 0.284 240 T C 1.291 175.926 174.700 -0.108 0.000 1.041 240 T CA 0.069 62.111 62.100 -0.096 0.000 1.007 240 T CB 1.956 70.798 68.868 -0.043 0.000 1.220 240 T HN 0.760 nan 8.240 nan 0.000 0.552 241 A N 0.544 123.318 122.820 -0.077 0.000 1.986 241 A HA -0.037 4.283 4.320 0.000 0.000 0.220 241 A C 2.330 179.909 177.584 -0.009 0.000 1.171 241 A CA 2.563 54.573 52.037 -0.045 0.000 0.640 241 A CB -1.952 17.036 19.000 -0.019 0.000 0.811 241 A HN 0.930 nan 8.150 nan 0.000 0.451 242 T N -0.175 114.378 114.554 -0.001 0.000 2.720 242 T HA -0.192 4.158 4.350 0.000 0.000 0.268 242 T C 2.023 176.754 174.700 0.051 0.000 1.037 242 T CA 2.056 64.167 62.100 0.019 0.000 1.144 242 T CB -0.234 68.638 68.868 0.007 0.000 0.864 242 T HN 0.646 nan 8.240 nan 0.000 0.444 243 Q N 0.366 120.209 119.800 0.072 0.000 2.250 243 Q HA 0.388 4.728 4.340 0.000 0.000 0.200 243 Q C 2.446 178.607 176.000 0.269 0.000 0.941 243 Q CA 0.997 56.917 55.803 0.194 0.000 0.872 243 Q CB -0.363 28.567 28.738 0.319 0.000 0.965 243 Q HN 0.513 nan 8.270 nan 0.000 0.480 244 A N -0.187 122.685 122.820 0.087 0.000 1.897 244 A HA -0.141 4.179 4.320 0.000 0.000 0.215 244 A C 0.783 178.469 177.584 0.170 0.000 1.181 244 A CA 0.768 52.851 52.037 0.076 0.000 0.620 244 A CB 0.013 18.848 19.000 -0.275 0.000 0.821 244 A HN 0.241 nan 8.150 nan 0.000 0.443 245 Q N -0.574 119.286 119.800 0.100 0.000 1.669 245 Q HA -0.262 4.079 4.340 0.000 0.000 0.383 245 Q C 0.794 176.858 176.000 0.106 0.000 0.879 245 Q CA 1.805 57.665 55.803 0.094 0.000 0.787 245 Q CB -1.547 27.250 28.738 0.099 0.000 3.896 245 Q HN 0.858 nan 8.270 nan 0.000 0.687 246 D N 0.437 120.902 120.400 0.107 0.000 2.350 246 D HA -0.094 4.546 4.640 0.000 0.000 0.216 246 D C 1.381 177.766 176.300 0.140 0.000 0.968 246 D CA 1.747 55.809 54.000 0.104 0.000 0.894 246 D CB -0.458 40.389 40.800 0.080 0.000 0.909 246 D HN 0.663 nan 8.370 nan 0.000 0.520 247 T N -1.933 112.745 114.554 0.206 0.000 3.035 247 T HA -0.189 4.161 4.350 0.000 0.000 0.268 247 T C 0.969 175.857 174.700 0.315 0.000 1.109 247 T CA 0.490 62.754 62.100 0.274 0.000 1.119 247 T CB -0.639 68.483 68.868 0.423 0.000 0.900 247 T HN 0.141 nan 8.240 nan 0.000 0.503 248 N N 1.523 120.366 118.700 0.239 0.000 2.641 248 N HA -0.185 4.555 4.740 0.000 0.000 0.267 248 N C -0.648 175.018 175.510 0.260 0.000 1.087 248 N CA 1.012 54.173 53.050 0.186 0.000 0.731 248 N CB -1.960 36.616 38.487 0.148 0.000 0.886 248 N HN 0.972 nan 8.380 nan 0.000 0.547 249 Y N -2.396 117.912 120.300 0.012 0.000 2.725 249 Y HA 0.761 5.311 4.550 0.000 0.000 0.333 249 Y C -0.602 175.258 175.900 -0.066 0.000 1.242 249 Y CA -0.467 57.614 58.100 -0.032 0.000 1.059 249 Y CB 0.515 38.943 38.460 -0.054 0.000 1.306 249 Y HN 0.207 nan 8.280 nan 0.000 0.454 250 T N 0.596 115.088 114.554 -0.104 0.000 2.906 250 T HA 0.768 5.118 4.350 0.000 0.000 0.295 250 T C -1.866 172.782 174.700 -0.086 0.000 1.075 250 T CA -0.662 61.312 62.100 -0.211 0.000 1.005 250 T CB 2.070 70.879 68.868 -0.098 0.000 1.136 250 T HN 1.085 nan 8.240 nan 0.000 0.498 251 L N 1.488 122.652 121.223 -0.099 0.000 2.472 251 L HA 0.844 5.184 4.340 0.000 0.000 0.260 251 L C -0.779 176.020 176.870 -0.118 0.000 0.963 251 L CA 0.252 55.061 54.840 -0.052 0.000 0.829 251 L CB 2.064 44.165 42.059 0.070 0.000 1.348 251 L HN 1.363 nan 8.230 nan 0.000 0.408 252 S N 0.593 116.143 115.700 -0.250 0.000 2.669 252 S HA 0.759 5.229 4.470 0.000 0.000 0.266 252 S C -0.840 173.353 174.600 -0.679 0.000 1.149 252 S CA -0.237 57.578 58.200 -0.642 0.000 0.842 252 S CB 1.165 64.156 63.200 -0.348 0.000 1.160 252 S HN 0.963 nan 8.310 nan 0.000 0.487 253 T N -0.720 113.365 114.554 -0.782 0.000 2.918 253 T HA 0.800 5.150 4.350 0.000 0.000 0.286 253 T C -0.512 174.008 174.700 -0.300 0.000 1.026 253 T CA -0.800 61.045 62.100 -0.426 0.000 1.031 253 T CB 0.768 69.475 68.868 -0.268 0.000 1.046 253 T HN 0.693 nan 8.240 nan 0.000 0.479 254 I N 1.954 122.366 120.570 -0.264 0.000 2.447 254 I HA 0.362 4.532 4.170 0.000 0.000 0.287 254 I C -0.129 175.849 176.117 -0.231 0.000 1.023 254 I CA -0.783 60.357 61.300 -0.267 0.000 1.083 254 I CB 2.135 39.890 38.000 -0.408 0.000 1.245 254 I HN 0.638 nan 8.210 nan 0.000 0.434 255 S N 7.275 122.879 115.700 -0.159 0.000 2.525 255 S HA 0.750 5.220 4.470 0.000 0.000 0.290 255 S C -0.387 174.104 174.600 -0.183 0.000 1.152 255 S CA -0.619 57.439 58.200 -0.237 0.000 1.072 255 S CB 1.436 64.604 63.200 -0.054 0.000 1.027 255 S HN 0.454 nan 8.310 nan 0.000 0.500 256 M N 2.221 121.647 119.600 -0.290 0.000 2.386 256 M HA 0.387 4.867 4.480 0.000 0.000 0.293 256 M C -0.103 176.158 176.300 -0.064 0.000 1.120 256 M CA -0.578 54.643 55.300 -0.132 0.000 0.909 256 M CB 2.370 34.921 32.600 -0.083 0.000 1.661 256 M HN 0.693 nan 8.290 nan 0.000 0.452 257 S N 0.302 115.897 115.700 -0.176 0.000 2.713 257 S HA 0.677 5.147 4.470 0.000 0.000 0.277 257 S C 0.257 174.918 174.600 0.101 0.000 1.168 257 S CA -0.542 57.583 58.200 -0.124 0.000 0.994 257 S CB 0.974 63.807 63.200 -0.611 0.000 1.054 257 S HN 0.759 nan 8.310 nan 0.000 0.555 258 T N -0.918 113.796 114.554 0.267 0.000 2.766 258 T HA 0.394 4.744 4.350 0.000 0.000 0.295 258 T C 0.046 174.807 174.700 0.102 0.000 1.024 258 T CA -0.549 61.682 62.100 0.217 0.000 1.018 258 T CB -0.086 68.957 68.868 0.291 0.000 1.002 258 T HN 0.623 nan 8.240 nan 0.000 0.532 259 T N 3.318 117.856 114.554 -0.027 0.000 2.771 259 T HA 0.431 4.781 4.350 0.000 0.000 0.291 259 T C -2.281 172.219 174.700 -0.334 0.000 0.954 259 T CA -0.772 61.206 62.100 -0.203 0.000 1.045 259 T CB 0.643 69.381 68.868 -0.216 0.000 0.917 259 T HN 0.502 nan 8.240 nan 0.000 0.484 260 P HA 0.072 nan 4.420 nan 0.000 0.267 260 P C 0.924 177.963 177.300 -0.436 0.000 1.200 260 P CA -0.213 62.405 63.100 -0.803 0.000 0.772 260 P CB 0.482 31.419 31.700 -1.272 0.000 0.855 261 S N 0.285 115.798 115.700 -0.311 0.000 2.442 261 S HA -0.162 4.308 4.470 0.000 0.000 0.236 261 S C 1.460 175.934 174.600 -0.209 0.000 1.007 261 S CA 1.646 59.721 58.200 -0.208 0.000 0.965 261 S CB -1.427 61.695 63.200 -0.131 0.000 0.773 261 S HN 0.624 nan 8.310 nan 0.000 0.504 262 T N -1.193 113.209 114.554 -0.253 0.000 3.107 262 T HA 0.347 4.697 4.350 0.000 0.000 0.249 262 T C 0.373 174.941 174.700 -0.220 0.000 1.096 262 T CA -0.247 61.726 62.100 -0.212 0.000 1.012 262 T CB -0.235 68.511 68.868 -0.205 0.000 0.977 262 T HN 0.181 nan 8.240 nan 0.000 0.527 263 V N 2.174 121.930 119.914 -0.263 0.000 2.472 263 V HA 0.388 4.508 4.120 0.000 0.000 0.290 263 V C 0.280 176.255 176.094 -0.198 0.000 1.037 263 V CA -0.714 61.447 62.300 -0.231 0.000 0.908 263 V CB 1.566 33.224 31.823 -0.275 0.000 0.985 263 V HN 0.337 nan 8.190 nan 0.000 0.454 264 T N 4.327 118.784 114.554 -0.161 0.000 2.780 264 T HA 0.296 4.646 4.350 0.000 0.000 0.294 264 T C 0.046 174.634 174.700 -0.186 0.000 0.949 264 T CA -0.202 61.797 62.100 -0.168 0.000 1.074 264 T CB 1.095 69.872 68.868 -0.151 0.000 0.910 264 T HN 0.392 nan 8.240 nan 0.000 0.501 265 V N 8.387 128.166 119.914 -0.225 0.000 2.493 265 V HA 0.119 4.239 4.120 0.000 0.000 0.292 265 V C -1.336 174.552 176.094 -0.344 0.000 1.016 265 V CA -1.198 60.942 62.300 -0.266 0.000 1.097 265 V CB -0.143 31.545 31.823 -0.224 0.000 0.947 265 V HN 0.751 nan 8.190 nan 0.000 0.479 266 P HA 0.190 nan 4.420 nan 0.000 0.274 266 P C -0.322 176.522 177.300 -0.760 0.000 1.231 266 P CA -0.204 62.432 63.100 -0.773 0.000 0.790 266 P CB 0.733 31.602 31.700 -1.385 0.000 0.951 267 T N 2.184 116.292 114.554 -0.743 0.000 2.859 267 T HA 0.428 4.778 4.350 0.000 0.000 0.281 267 T C -0.831 173.363 174.700 -0.843 0.000 1.005 267 T CA 0.012 61.769 62.100 -0.572 0.000 1.025 267 T CB 0.397 69.072 68.868 -0.323 0.000 0.977 267 T HN 0.348 nan 8.240 nan 0.000 0.458 268 W N 0.994 121.962 121.300 -0.553 0.000 2.844 268 W HA 0.646 5.306 4.660 0.000 0.000 0.340 268 W C 0.050 176.283 176.519 -0.477 0.000 1.093 268 W CA -0.762 56.178 57.345 -0.676 0.000 1.212 268 W CB 1.672 30.602 29.460 -0.884 0.000 1.422 268 W HN 0.487 nan 8.180 nan 0.000 0.515 269 S N 2.645 118.158 115.700 -0.311 0.000 2.737 269 S HA 0.613 5.083 4.470 0.000 0.000 0.269 269 S C -1.451 173.030 174.600 -0.198 0.000 1.150 269 S CA -0.600 57.551 58.200 -0.081 0.000 1.077 269 S CB -0.237 62.945 63.200 -0.031 0.000 1.075 269 S HN 0.265 nan 8.310 nan 0.000 0.476 270 F N 3.912 124.011 119.950 0.248 0.000 2.483 270 F HA 0.508 5.035 4.527 0.000 0.000 0.329 270 F C -1.404 174.483 175.800 0.144 0.000 1.064 270 F CA -2.028 56.090 58.000 0.198 0.000 0.986 270 F CB 0.850 39.983 39.000 0.221 0.000 1.218 270 F HN 0.326 nan 8.300 nan 0.000 0.484 271 P HA 0.023 nan 4.420 nan 0.000 0.217 271 P C 0.248 177.668 177.300 0.200 0.000 1.150 271 P CA 0.902 64.130 63.100 0.214 0.000 0.832 271 P CB 0.181 31.989 31.700 0.181 0.000 0.787 272 G N -1.221 107.713 108.800 0.222 0.000 2.471 272 G HA2 0.585 4.545 3.960 0.000 0.000 0.332 272 G HA3 0.585 4.545 3.960 0.000 0.000 0.332 272 G C -0.766 174.220 174.900 0.145 0.000 1.176 272 G CA -0.323 44.877 45.100 0.168 0.000 0.949 272 G HN 0.215 nan 8.290 nan 0.000 0.488 273 A N -1.025 121.859 122.820 0.106 0.000 2.466 273 A HA 0.529 4.849 4.320 0.000 0.000 0.238 273 A C 0.768 178.402 177.584 0.083 0.000 1.074 273 A CA 0.535 52.572 52.037 0.000 0.000 0.774 273 A CB -0.511 18.506 19.000 0.029 0.000 1.015 273 A HN 2.046 nan 8.150 nan 0.000 0.498 274 C N -1.200 118.015 119.300 -0.142 0.000 3.291 274 C HA 1.011 5.471 4.460 0.000 0.000 0.316 274 C C -0.211 174.597 174.990 -0.304 0.000 1.391 274 C CA -0.050 58.842 59.018 -0.210 0.000 1.394 274 C CB 0.919 28.488 27.740 -0.285 0.000 1.744 274 C HN 2.251 nan 8.230 nan 0.000 0.461 275 A N 0.570 123.123 122.820 -0.445 0.000 2.610 275 A HA 0.994 5.314 4.320 0.000 0.000 0.291 275 A C -1.267 176.121 177.584 -0.326 0.000 1.086 275 A CA -0.333 51.504 52.037 -0.334 0.000 0.677 275 A CB 1.179 20.174 19.000 -0.007 0.000 1.278 275 A HN 2.303 nan 8.150 nan 0.000 0.414 276 F N -1.219 118.552 119.950 -0.299 0.000 2.654 276 F HA 0.798 5.325 4.527 0.000 0.000 0.308 276 F C -0.909 174.751 175.800 -0.233 0.000 1.108 276 F CA -0.657 57.192 58.000 -0.252 0.000 0.957 276 F CB 1.786 40.706 39.000 -0.134 0.000 1.309 276 F HN 0.690 nan 8.300 nan 0.000 0.446 277 Q N 2.640 122.450 119.800 0.015 0.000 2.325 277 Q HA 0.602 4.942 4.340 0.000 0.000 0.270 277 Q C -1.628 174.375 176.000 0.005 0.000 1.020 277 Q CA -0.949 54.789 55.803 -0.107 0.000 0.785 277 Q CB 2.364 30.988 28.738 -0.190 0.000 1.259 277 Q HN 0.821 nan 8.270 nan 0.000 0.452 278 V N 4.675 124.598 119.914 0.015 0.000 2.585 278 V HA -0.059 4.061 4.120 0.000 0.000 0.296 278 V C 0.727 176.796 176.094 -0.041 0.000 1.035 278 V CA 0.362 62.672 62.300 0.017 0.000 1.084 278 V CB 1.239 33.071 31.823 0.015 0.000 0.953 278 V HN 0.887 nan 8.190 nan 0.000 0.483 279 Q N 2.665 122.471 119.800 0.010 0.000 2.387 279 Q HA 0.241 4.581 4.340 0.000 0.000 0.208 279 Q C 0.662 176.713 176.000 0.085 0.000 0.935 279 Q CA 0.593 56.438 55.803 0.070 0.000 0.891 279 Q CB 0.714 29.554 28.738 0.170 0.000 1.007 279 Q HN 0.875 nan 8.270 nan 0.000 0.548 280 E N -0.975 119.280 120.200 0.092 0.000 2.292 280 E HA 0.473 4.823 4.350 0.000 0.000 0.272 280 E C -0.569 176.089 176.600 0.097 0.000 0.881 280 E CA -0.001 56.475 56.400 0.127 0.000 0.754 280 E CB 1.579 31.413 29.700 0.224 0.000 1.201 280 E HN 0.229 nan 8.360 nan 0.000 0.425 281 G N 2.874 111.735 108.800 0.101 0.000 2.500 281 G HA2 -0.127 3.833 3.960 0.000 0.000 0.209 281 G HA3 -0.127 3.833 3.960 0.000 0.000 0.209 281 G C -1.151 173.774 174.900 0.042 0.000 1.283 281 G CA -0.636 44.513 45.100 0.082 0.000 0.960 281 G HN 0.564 nan 8.290 nan 0.000 0.528 282 R N -0.885 119.630 120.500 0.025 0.000 2.510 282 R HA 0.568 4.908 4.340 0.000 0.000 0.294 282 R C -1.152 175.137 176.300 -0.018 0.000 1.056 282 R CA -0.708 55.396 56.100 0.007 0.000 0.918 282 R CB 2.335 32.640 30.300 0.008 0.000 1.187 282 R HN 0.509 nan 8.270 nan 0.000 0.437 283 V N 3.650 123.553 119.914 -0.018 0.000 2.487 283 V HA 0.357 4.477 4.120 0.000 0.000 0.298 283 V C -0.022 176.029 176.094 -0.072 0.000 1.028 283 V CA -0.902 61.372 62.300 -0.043 0.000 0.860 283 V CB 2.206 34.029 31.823 -0.000 0.000 0.991 283 V HN 0.426 nan 8.190 nan 0.000 0.427 284 V N 5.749 125.488 119.914 -0.292 0.000 2.465 284 V HA 0.516 4.636 4.120 0.000 0.000 0.279 284 V C -0.067 175.933 176.094 -0.156 0.000 1.045 284 V CA -0.369 61.721 62.300 -0.350 0.000 0.938 284 V CB 1.789 33.107 31.823 -0.842 0.000 0.986 284 V HN 0.750 nan 8.190 nan 0.000 0.467 285 V N 2.934 122.864 119.914 0.026 0.000 2.604 285 V HA 0.674 4.794 4.120 0.000 0.000 0.305 285 V C -0.612 175.573 176.094 0.151 0.000 1.043 285 V CA -0.694 61.715 62.300 0.181 0.000 0.888 285 V CB 1.624 33.562 31.823 0.192 0.000 0.995 285 V HN 0.898 nan 8.190 nan 0.000 0.429 286 Q N 3.903 123.843 119.800 0.235 0.000 2.401 286 Q HA 0.647 4.987 4.340 0.000 0.000 0.260 286 Q C -1.552 174.609 176.000 0.269 0.000 1.034 286 Q CA -0.525 55.407 55.803 0.215 0.000 0.737 286 Q CB 1.593 30.450 28.738 0.199 0.000 1.227 286 Q HN 0.917 nan 8.270 nan 0.000 0.488 287 I N 3.801 124.512 120.570 0.235 0.000 2.354 287 I HA 0.495 4.665 4.170 0.000 0.000 0.292 287 I C 1.064 177.362 176.117 0.302 0.000 0.989 287 I CA -0.257 61.191 61.300 0.247 0.000 1.188 287 I CB 1.461 39.511 38.000 0.082 0.000 1.342 287 I HN 0.942 nan 8.210 nan 0.000 0.457 288 G N 5.744 114.700 108.800 0.261 0.000 2.651 288 G HA2 -0.370 3.590 3.960 0.000 0.000 0.315 288 G HA3 -0.370 3.590 3.960 0.000 0.000 0.315 288 G C 0.413 175.408 174.900 0.158 0.000 1.258 288 G CA 0.769 45.998 45.100 0.216 0.000 1.002 288 G HN 0.872 nan 8.290 nan 0.000 0.551 289 D N -0.045 120.404 120.400 0.082 0.000 2.342 289 D HA 0.307 4.947 4.640 0.000 0.000 0.221 289 D C 0.449 176.705 176.300 -0.074 0.000 1.101 289 D CA -0.132 53.853 54.000 -0.025 0.000 0.837 289 D CB -0.255 40.485 40.800 -0.101 0.000 0.938 289 D HN 0.507 nan 8.370 nan 0.000 0.508 290 Y N 1.242 121.581 120.300 0.064 0.000 2.300 290 Y HA 0.490 5.040 4.550 0.000 0.000 0.328 290 Y C 1.252 177.187 175.900 0.060 0.000 1.270 290 Y CA -1.040 57.096 58.100 0.060 0.000 1.352 290 Y CB 0.752 39.250 38.460 0.062 0.000 1.286 290 Y HN -0.017 nan 8.280 nan 0.000 0.536 291 A N 1.474 124.430 122.820 0.227 0.000 2.462 291 A HA 0.504 4.824 4.320 0.000 0.000 0.243 291 A C 0.097 177.766 177.584 0.141 0.000 1.076 291 A CA -0.240 51.886 52.037 0.147 0.000 0.773 291 A CB -0.498 18.572 19.000 0.117 0.000 1.010 291 A HN 0.874 nan 8.150 nan 0.000 0.493 292 A N 2.384 125.276 122.820 0.120 0.000 2.546 292 A HA 0.495 4.815 4.320 0.000 0.000 0.243 292 A C 0.532 178.161 177.584 0.074 0.000 1.063 292 A CA 0.678 52.781 52.037 0.109 0.000 0.757 292 A CB -0.351 18.728 19.000 0.130 0.000 0.991 292 A HN 0.897 nan 8.150 nan 0.000 0.503 293 T N 2.419 117.000 114.554 0.045 0.000 2.881 293 T HA 0.372 4.722 4.350 0.000 0.000 0.290 293 T C -0.555 174.139 174.700 -0.010 0.000 1.000 293 T CA -0.475 61.638 62.100 0.021 0.000 0.978 293 T CB 1.381 70.258 68.868 0.015 0.000 0.997 293 T HN 0.752 nan 8.240 nan 0.000 0.443 294 E N 2.779 122.972 120.200 -0.011 0.000 2.200 294 E HA 0.444 4.794 4.350 0.000 0.000 0.283 294 E C -1.135 175.456 176.600 -0.016 0.000 1.015 294 E CA -0.662 55.722 56.400 -0.026 0.000 0.819 294 E CB 0.550 30.240 29.700 -0.016 0.000 1.081 294 E HN 0.293 nan 8.360 nan 0.000 0.397 295 L N 3.470 124.686 121.223 -0.011 0.000 2.317 295 L HA 0.535 4.875 4.340 0.000 0.000 0.281 295 L C 0.635 177.502 176.870 -0.005 0.000 1.024 295 L CA -0.084 54.746 54.840 -0.016 0.000 0.810 295 L CB 1.865 43.916 42.059 -0.014 0.000 1.240 295 L HN 0.641 nan 8.230 nan 0.000 0.427 296 G N 0.110 108.899 108.800 -0.017 0.000 2.938 296 G HA2 0.536 4.496 3.960 0.000 0.000 0.258 296 G HA3 0.536 4.496 3.960 0.000 0.000 0.258 296 G C -0.804 174.071 174.900 -0.042 0.000 1.356 296 G CA -0.551 44.546 45.100 -0.006 0.000 1.052 296 G HN 0.600 nan 8.290 nan 0.000 0.550 297 S N -0.942 114.743 115.700 -0.026 0.000 2.546 297 S HA 0.372 4.842 4.470 0.000 0.000 0.290 297 S C 1.464 175.876 174.600 -0.313 0.000 1.290 297 S CA 0.574 58.717 58.200 -0.094 0.000 1.069 297 S CB 0.735 63.930 63.200 -0.009 0.000 0.846 297 S HN 2.369 nan 8.310 nan 0.000 0.495 298 G N 1.873 110.356 108.800 -0.528 0.000 2.245 298 G HA2 -0.245 3.715 3.960 0.000 0.000 0.264 298 G HA3 -0.245 3.715 3.960 0.000 0.000 0.264 298 G C -0.263 174.220 174.900 -0.695 0.000 0.985 298 G CA 0.248 44.699 45.100 -1.082 0.000 0.625 298 G HN 0.753 nan 8.290 nan 0.000 0.536 299 D N 0.174 120.341 120.400 -0.389 0.000 2.372 299 D HA 0.490 5.131 4.640 0.000 0.000 0.243 299 D C 0.419 176.499 176.300 -0.366 0.000 1.121 299 D CA 0.190 54.006 54.000 -0.308 0.000 0.898 299 D CB 1.788 42.485 40.800 -0.171 0.000 1.202 299 D HN 0.201 nan 8.370 nan 0.000 0.428 300 V N 0.980 120.654 119.914 -0.401 0.000 2.604 300 V HA 0.681 4.801 4.120 0.000 0.000 0.305 300 V C -0.062 175.730 176.094 -0.503 0.000 1.043 300 V CA -0.859 61.171 62.300 -0.449 0.000 0.888 300 V CB 1.740 33.332 31.823 -0.386 0.000 0.995 300 V HN 0.681 nan 8.190 nan 0.000 0.429 301 A N 4.338 126.678 122.820 -0.800 0.000 2.342 301 A HA 0.891 5.211 4.320 0.000 0.000 0.323 301 A C -1.335 175.816 177.584 -0.722 0.000 1.125 301 A CA -0.424 51.129 52.037 -0.806 0.000 0.785 301 A CB 1.156 19.512 19.000 -1.073 0.000 1.221 301 A HN 0.827 nan 8.150 nan 0.000 0.463 302 F N 2.503 121.946 119.950 -0.846 0.000 2.507 302 F HA 0.753 5.280 4.527 0.000 0.000 0.325 302 F C -1.370 174.096 175.800 -0.556 0.000 1.116 302 F CA -1.056 56.502 58.000 -0.737 0.000 0.930 302 F CB 1.443 39.792 39.000 -1.085 0.000 1.146 302 F HN 0.341 nan 8.300 nan 0.000 0.447 303 I N 7.866 127.614 120.570 -1.370 0.000 2.439 303 I HA 0.413 4.583 4.170 0.000 0.000 0.285 303 I C -2.436 173.081 176.117 -1.001 0.000 1.021 303 I CA -2.303 58.408 61.300 -0.981 0.000 1.091 303 I CB 1.561 39.021 38.000 -0.900 0.000 1.242 303 I HN 0.412 nan 8.210 nan 0.000 0.439 304 P HA 0.143 nan 4.420 nan 0.000 0.269 304 P C 0.356 177.617 177.300 -0.065 0.000 1.215 304 P CA -0.257 62.714 63.100 -0.215 0.000 0.780 304 P CB 0.555 32.293 31.700 0.063 0.000 0.898 305 G N 0.899 109.716 108.800 0.029 0.000 2.491 305 G HA2 0.330 4.290 3.960 0.000 0.000 0.238 305 G HA3 0.330 4.290 3.960 0.000 0.000 0.238 305 G C 1.003 175.980 174.900 0.129 0.000 1.277 305 G CA 0.234 45.407 45.100 0.122 0.000 0.851 305 G HN 0.862 nan 8.290 nan 0.000 0.573 306 G N -0.433 108.463 108.800 0.159 0.000 2.179 306 G HA2 -0.204 3.756 3.960 0.000 0.000 0.260 306 G HA3 -0.204 3.756 3.960 0.000 0.000 0.260 306 G C 0.271 175.247 174.900 0.127 0.000 0.977 306 G CA 0.421 45.597 45.100 0.127 0.000 0.641 306 G HN 1.290 nan 8.290 nan 0.000 0.533 307 V N 1.297 121.302 119.914 0.152 0.000 2.427 307 V HA 0.420 4.540 4.120 0.000 0.000 0.286 307 V C 0.612 176.855 176.094 0.249 0.000 1.034 307 V CA -0.799 61.599 62.300 0.162 0.000 0.893 307 V CB 1.701 33.600 31.823 0.127 0.000 0.982 307 V HN 0.379 nan 8.190 nan 0.000 0.452 308 E N 4.170 124.494 120.200 0.207 0.000 2.373 308 E HA 0.462 4.812 4.350 0.000 0.000 0.267 308 E C -0.921 175.903 176.600 0.373 0.000 1.032 308 E CA 0.083 56.613 56.400 0.217 0.000 0.889 308 E CB 0.940 30.699 29.700 0.098 0.000 0.984 308 E HN 0.564 nan 8.360 nan 0.000 0.425 309 F N -0.241 119.800 119.950 0.151 0.000 2.713 309 F HA 0.602 5.129 4.527 0.000 0.000 0.311 309 F C -1.454 174.500 175.800 0.257 0.000 1.141 309 F CA -1.199 56.918 58.000 0.195 0.000 0.939 309 F CB 1.246 40.375 39.000 0.215 0.000 1.325 309 F HN 0.099 nan 8.300 nan 0.000 0.453 310 K N 1.468 122.069 120.400 0.335 0.000 2.435 310 K HA 0.629 4.949 4.320 0.000 0.000 0.251 310 K C -2.018 174.821 176.600 0.398 0.000 0.954 310 K CA -0.989 55.410 56.287 0.186 0.000 0.820 310 K CB 2.982 35.539 32.500 0.095 0.000 1.292 310 K HN 0.824 nan 8.250 nan 0.000 0.436 311 Y N -0.616 119.821 120.300 0.227 0.000 2.571 311 Y HA 0.682 5.232 4.550 0.000 0.000 0.341 311 Y C -1.548 174.439 175.900 0.144 0.000 1.076 311 Y CA -1.362 56.831 58.100 0.154 0.000 1.029 311 Y CB 1.183 39.737 38.460 0.156 0.000 1.308 311 Y HN 0.658 nan 8.280 nan 0.000 0.461 312 Y N -0.778 119.562 120.300 0.067 0.000 2.641 312 Y HA 0.672 5.222 4.550 0.000 0.000 0.333 312 Y C -1.347 174.586 175.900 0.055 0.000 1.174 312 Y CA -1.474 56.602 58.100 -0.040 0.000 1.057 312 Y CB 1.189 39.587 38.460 -0.103 0.000 1.322 312 Y HN 0.797 nan 8.280 nan 0.000 0.457 313 S N 1.112 116.920 115.700 0.181 0.000 2.475 313 S HA 0.224 4.694 4.470 0.000 0.000 0.281 313 S C 0.612 175.315 174.600 0.173 0.000 1.198 313 S CA -0.193 58.062 58.200 0.093 0.000 1.063 313 S CB 1.088 64.327 63.200 0.066 0.000 0.972 313 S HN 0.837 nan 8.310 nan 0.000 0.486 314 E N 4.614 124.862 120.200 0.079 0.000 2.170 314 E HA 0.279 4.629 4.350 0.000 0.000 0.191 314 E C 0.690 177.270 176.600 -0.034 0.000 0.981 314 E CA 0.703 57.151 56.400 0.081 0.000 0.830 314 E CB -0.090 29.636 29.700 0.044 0.000 0.775 314 E HN 0.742 nan 8.360 nan 0.000 0.470 315 A N -0.383 122.430 122.820 -0.012 0.000 2.366 315 A HA 0.159 4.479 4.320 0.000 0.000 0.249 315 A C 0.087 177.705 177.584 0.056 0.000 1.084 315 A CA -0.264 51.762 52.037 -0.017 0.000 0.794 315 A CB -0.088 18.957 19.000 0.075 0.000 1.034 315 A HN 0.314 nan 8.150 nan 0.000 0.491 316 Y N -0.212 120.217 120.300 0.215 0.000 2.403 316 Y HA 0.047 4.597 4.550 0.000 0.000 0.291 316 Y C 0.418 176.571 175.900 0.422 0.000 1.143 316 Y CA 1.564 59.833 58.100 0.281 0.000 1.257 316 Y CB -0.206 38.399 38.460 0.242 0.000 0.984 316 Y HN 0.512 nan 8.280 nan 0.000 0.550 317 F N -0.617 119.538 119.950 0.342 0.000 2.605 317 F HA 0.578 5.105 4.527 0.000 0.000 0.320 317 F C -0.886 175.029 175.800 0.193 0.000 1.159 317 F CA -0.940 57.247 58.000 0.312 0.000 0.999 317 F CB 1.162 40.308 39.000 0.245 0.000 1.258 317 F HN -0.396 nan 8.300 nan 0.000 0.464 318 S N 5.147 120.587 115.700 -0.433 0.000 2.570 318 S HA 0.609 5.079 4.470 0.000 0.000 0.286 318 S C -1.545 172.726 174.600 -0.549 0.000 1.099 318 S CA -0.972 57.050 58.200 -0.297 0.000 0.913 318 S CB 2.230 65.348 63.200 -0.137 0.000 1.085 318 S HN 0.660 nan 8.310 nan 0.000 0.480 319 K N 1.764 122.014 120.400 -0.251 0.000 2.471 319 K HA 0.677 4.997 4.320 0.000 0.000 0.252 319 K C -1.209 175.328 176.600 -0.105 0.000 0.938 319 K CA -0.668 55.511 56.287 -0.180 0.000 0.796 319 K CB 1.402 33.920 32.500 0.030 0.000 1.161 319 K HN 0.563 nan 8.250 nan 0.000 0.425 320 V N 1.653 121.466 119.914 -0.167 0.000 2.960 320 V HA 0.638 4.758 4.120 0.000 0.000 0.315 320 V C -1.208 174.798 176.094 -0.148 0.000 1.087 320 V CA -1.185 61.032 62.300 -0.138 0.000 0.982 320 V CB 1.638 33.312 31.823 -0.249 0.000 1.039 320 V HN 0.732 nan 8.190 nan 0.000 0.437 321 L N 3.718 124.856 121.223 -0.142 0.000 2.275 321 L HA 0.705 5.045 4.340 0.000 0.000 0.288 321 L C -0.898 175.906 176.870 -0.109 0.000 1.046 321 L CA -0.120 54.573 54.840 -0.244 0.000 0.805 321 L CB 0.847 42.651 42.059 -0.425 0.000 1.193 321 L HN 0.804 nan 8.230 nan 0.000 0.426 322 F N 5.728 125.503 119.950 -0.291 0.000 2.520 322 F HA 0.715 5.242 4.527 0.000 0.000 0.322 322 F C -1.271 174.354 175.800 -0.292 0.000 1.103 322 F CA -0.647 57.192 58.000 -0.268 0.000 0.926 322 F CB 1.810 40.611 39.000 -0.332 0.000 1.154 322 F HN 0.360 nan 8.300 nan 0.000 0.453 323 V N 5.005 124.133 119.914 -1.309 0.000 2.789 323 V HA 0.809 4.929 4.120 0.000 0.000 0.311 323 V C -1.519 173.768 176.094 -1.346 0.000 1.073 323 V CA -0.133 61.520 62.300 -1.078 0.000 0.921 323 V CB 2.065 33.297 31.823 -0.986 0.000 1.009 323 V HN 0.932 nan 8.190 nan 0.000 0.426 324 S N 3.971 119.231 115.700 -0.734 0.000 2.548 324 S HA 0.578 5.048 4.470 0.000 0.000 0.276 324 S C -0.768 173.808 174.600 -0.039 0.000 1.129 324 S CA -0.143 57.826 58.200 -0.386 0.000 0.931 324 S CB 1.907 64.981 63.200 -0.210 0.000 1.068 324 S HN 1.309 nan 8.310 nan 0.000 0.480 325 S N 3.022 118.812 115.700 0.150 0.000 2.513 325 S HA 0.727 5.197 4.470 0.000 0.000 0.276 325 S C 0.473 175.160 174.600 0.145 0.000 1.254 325 S CA 0.895 59.232 58.200 0.228 0.000 1.053 325 S CB -0.289 63.073 63.200 0.270 0.000 0.958 325 S HN 2.048 nan 8.310 nan 0.000 0.491 326 G N 2.765 111.650 108.800 0.143 0.000 2.479 326 G HA2 -0.092 3.868 3.960 0.000 0.000 0.686 326 G HA3 -0.092 3.868 3.960 0.000 0.000 0.686 326 G C 0.267 175.211 174.900 0.073 0.000 1.295 326 G CA -0.038 45.128 45.100 0.110 0.000 0.922 326 G HN 1.479 nan 8.290 nan 0.000 0.582 327 S N -1.673 114.065 115.700 0.063 0.000 2.524 327 S HA 0.322 4.793 4.470 0.000 0.000 0.215 327 S C 0.395 175.012 174.600 0.028 0.000 0.986 327 S CA 0.987 59.205 58.200 0.031 0.000 0.911 327 S CB 0.530 63.749 63.200 0.032 0.000 0.805 327 S HN 0.530 nan 8.310 nan 0.000 0.501 328 D N 1.878 122.315 120.400 0.061 0.000 2.957 328 D HA 0.310 4.950 4.640 0.000 0.000 0.352 328 D C 0.577 176.939 176.300 0.104 0.000 1.352 328 D CA -0.114 53.936 54.000 0.084 0.000 0.831 328 D CB 0.829 41.704 40.800 0.124 0.000 1.147 328 D HN 0.443 nan 8.370 nan 0.000 0.467 329 G N 0.389 109.163 108.800 -0.043 0.000 2.553 329 G HA2 0.120 4.080 3.960 0.000 0.000 0.278 329 G HA3 0.120 4.080 3.960 0.000 0.000 0.278 329 G C 1.206 175.847 174.900 -0.431 0.000 1.349 329 G CA -0.449 44.434 45.100 -0.361 0.000 1.037 329 G HN 0.203 nan 8.290 nan 0.000 0.508 330 L N 0.222 120.907 121.223 -0.896 0.000 2.013 330 L HA -0.160 4.180 4.340 0.000 0.000 0.212 330 L C 2.619 179.116 176.870 -0.622 0.000 1.073 330 L CA 3.098 57.467 54.840 -0.785 0.000 0.753 330 L CB -0.673 40.705 42.059 -1.135 0.000 0.890 330 L HN 0.718 nan 8.230 nan 0.000 0.432 331 D N -1.532 118.473 120.400 -0.659 0.000 2.117 331 D HA -0.279 4.361 4.640 0.000 0.000 0.197 331 D C 2.037 178.188 176.300 -0.248 0.000 0.987 331 D CA 1.463 55.190 54.000 -0.455 0.000 0.829 331 D CB -0.657 39.940 40.800 -0.339 0.000 0.961 331 D HN 0.465 nan 8.370 nan 0.000 0.460 332 Q N 0.745 120.442 119.800 -0.172 0.000 2.124 332 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 332 Q C 1.863 177.822 176.000 -0.068 0.000 0.977 332 Q CA 1.780 57.511 55.803 -0.120 0.000 0.850 332 Q CB -0.589 28.108 28.738 -0.069 0.000 0.901 332 Q HN 0.434 nan 8.270 nan 0.000 0.429 333 N N -1.108 117.585 118.700 -0.011 0.000 2.084 333 N HA -0.120 4.620 4.740 0.000 0.000 0.190 333 N C 1.469 177.031 175.510 0.086 0.000 1.030 333 N CA 1.407 54.523 53.050 0.110 0.000 0.849 333 N CB -0.111 38.545 38.487 0.282 0.000 1.012 333 N HN 0.283 nan 8.380 nan 0.000 0.423 334 L N -0.436 120.792 121.223 0.009 0.000 2.083 334 L HA -0.118 4.222 4.340 0.000 0.000 0.209 334 L C 2.167 179.030 176.870 -0.013 0.000 1.083 334 L CA 0.582 55.440 54.840 0.031 0.000 0.752 334 L CB -0.363 41.669 42.059 -0.044 0.000 0.899 334 L HN 0.126 nan 8.230 nan 0.000 0.433 335 V N 0.089 119.942 119.914 -0.101 0.000 2.270 335 V HA -0.254 3.866 4.120 0.000 0.000 0.245 335 V C 2.171 178.189 176.094 -0.126 0.000 1.043 335 V CA 1.819 63.997 62.300 -0.203 0.000 1.014 335 V CB -0.619 30.928 31.823 -0.460 0.000 0.645 335 V HN 0.484 nan 8.190 nan 0.000 0.447 336 N N 0.923 119.572 118.700 -0.086 0.000 2.205 336 N HA -0.114 4.626 4.740 0.000 0.000 0.186 336 N C 1.705 177.221 175.510 0.010 0.000 1.015 336 N CA 1.579 54.610 53.050 -0.031 0.000 0.862 336 N CB -0.515 37.969 38.487 -0.005 0.000 0.986 336 N HN 0.543 nan 8.380 nan 0.000 0.429 337 G N -0.879 107.936 108.800 0.026 0.000 2.838 337 G HA2 0.213 4.173 3.960 0.000 0.000 0.210 337 G HA3 0.213 4.173 3.960 0.000 0.000 0.210 337 G C 0.847 175.758 174.900 0.018 0.000 1.153 337 G CA 0.482 45.597 45.100 0.025 0.000 0.778 337 G HN 0.420 nan 8.290 nan 0.000 0.539 338 G N -0.027 108.797 108.800 0.040 0.000 2.849 338 G HA2 0.590 4.550 3.960 0.000 0.000 0.174 338 G HA3 0.590 4.550 3.960 0.000 0.000 0.174 338 G C -0.378 174.592 174.900 0.117 0.000 1.370 338 G CA -0.240 44.898 45.100 0.064 0.000 1.040 338 G HN 0.448 nan 8.290 nan 0.000 0.582 339 E N -0.981 119.323 120.200 0.173 0.000 2.433 339 E HA 0.380 4.730 4.350 0.000 0.000 0.278 339 E C -1.265 175.498 176.600 0.273 0.000 0.976 339 E CA -0.757 55.771 56.400 0.212 0.000 0.793 339 E CB 1.704 31.502 29.700 0.164 0.000 1.311 339 E HN 0.370 nan 8.360 nan 0.000 0.460 340 E N 1.009 121.326 120.200 0.196 0.000 2.413 340 E HA 0.039 4.390 4.350 0.000 0.000 0.263 340 E C -1.125 175.566 176.600 0.151 0.000 1.015 340 E CA 0.179 56.566 56.400 -0.022 0.000 0.916 340 E CB 0.863 30.536 29.700 -0.045 0.000 0.947 340 E HN 0.357 nan 8.360 nan 0.000 0.440 341 W N 1.468 122.633 121.300 -0.226 0.000 3.138 341 W HA 0.188 4.848 4.660 -0.000 0.000 0.331 341 W C -0.794 175.643 176.519 -0.136 0.000 1.166 341 W CA -0.554 56.716 57.345 -0.126 0.000 1.212 341 W CB 2.040 31.458 29.460 -0.070 0.000 1.399 341 W HN 0.340 nan 8.180 nan 0.000 0.514 342 S N 2.798 118.144 115.700 -0.589 0.000 2.588 342 S HA 0.131 4.602 4.470 0.000 0.000 0.245 342 S C -0.175 174.149 174.600 -0.460 0.000 1.021 342 S CA -0.038 57.908 58.200 -0.423 0.000 1.006 342 S CB 0.497 63.491 63.200 -0.342 0.000 0.830 342 S HN 0.322 nan 8.310 nan 0.000 0.468 343 S N 0.565 115.948 115.700 -0.529 0.000 2.569 343 S HA 0.415 4.885 4.470 0.000 0.000 0.280 343 S C 0.896 175.525 174.600 0.048 0.000 1.111 343 S CA -0.661 57.377 58.200 -0.269 0.000 0.887 343 S CB 1.503 64.514 63.200 -0.316 0.000 1.095 343 S HN 0.158 nan 8.310 nan 0.000 0.476 344 V N 1.122 121.030 119.914 -0.010 0.000 3.306 344 V HA 0.337 4.457 4.120 0.000 0.000 0.264 344 V C 0.650 176.813 176.094 0.114 0.000 1.149 344 V CA 0.540 62.885 62.300 0.075 0.000 1.143 344 V CB -0.388 31.422 31.823 -0.021 0.000 0.767 344 V HN 0.502 nan 8.190 nan 0.000 0.476 345 S N 1.037 116.759 115.700 0.036 0.000 2.593 345 S HA 0.779 5.249 4.470 0.000 0.000 0.297 345 S C -0.442 174.222 174.600 0.106 0.000 1.112 345 S CA -0.509 57.620 58.200 -0.118 0.000 1.043 345 S CB 1.313 64.353 63.200 -0.267 0.000 1.054 345 S HN 0.527 nan 8.310 nan 0.000 0.516 346 F N 0.433 120.448 119.950 0.108 0.000 2.411 346 F HA 0.748 5.275 4.527 -0.000 0.000 0.324 346 F C -2.585 173.078 175.800 -0.229 0.000 1.086 346 F CA -3.112 54.794 58.000 -0.158 0.000 1.028 346 F CB -1.520 37.290 39.000 -0.317 0.000 1.284 346 F HN 0.241 nan 8.300 nan 0.000 0.501 347 P HA 0.148 nan 4.420 nan 0.000 0.268 347 P C 0.045 177.307 177.300 -0.062 0.000 1.208 347 P CA 0.181 63.182 63.100 -0.163 0.000 0.777 347 P CB 0.745 32.270 31.700 -0.292 0.000 0.875 348 A N 1.778 124.564 122.820 -0.056 0.000 2.119 348 A HA -0.020 4.300 4.320 0.000 0.000 0.217 348 A C 0.516 178.018 177.584 -0.137 0.000 1.153 348 A CA 1.142 53.127 52.037 -0.088 0.000 0.692 348 A CB -0.334 18.617 19.000 -0.082 0.000 0.799 348 A HN 0.518 nan 8.150 nan 0.000 0.458 349 D N -2.268 118.088 120.400 -0.074 0.000 2.457 349 D HA 0.367 5.007 4.640 0.000 0.000 0.240 349 D C -0.652 175.685 176.300 0.062 0.000 1.041 349 D CA -0.457 53.495 54.000 -0.081 0.000 0.861 349 D CB 0.869 41.679 40.800 0.017 0.000 1.394 349 D HN 0.389 nan 8.370 nan 0.000 0.473 350 W N 0.000 121.396 121.300 0.160 0.000 2.388 350 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 350 W CA 0.000 57.376 57.345 0.051 0.000 1.226 350 W CB 0.000 29.426 29.460 -0.057 0.000 1.126 350 W HN 0.000 nan 8.180 nan 0.000 0.535