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 1h1i_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 PSSSXXSSTT GPDSSTISTL QSFDVYAELS FTPRTDTVNG TAPANTVWHT DATA SEQUENCE GANALASTAG DPYFIANGWG PKYLNSQYGY QIVAPFVTAT QAQDTNYTLS DATA SEQUENCE TISMSTTPST VTVPTWSFPG ACAFQVQEGR VVVQIGDYAA TELGSGDVAF DATA SEQUENCE IPGGVEFKYY SEAYFSKVLF VSSGSDGLDQ NLVNGGEEWS SVSFPADW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.733 174.600 0.222 0.000 1.055 3 S CA 0.000 58.207 58.200 0.012 0.000 1.107 3 S CB 0.000 63.030 63.200 -0.283 0.000 0.593 4 S N 4.160 120.009 115.700 0.248 0.000 2.513 4 S HA 0.477 4.947 4.470 0.001 0.000 0.276 4 S C 1.301 176.083 174.600 0.303 0.000 1.254 4 S CA -0.685 57.662 58.200 0.246 0.000 1.053 4 S CB 0.407 63.693 63.200 0.143 0.000 0.958 4 S HN 0.696 nan 8.310 nan 0.000 0.491 5 L N 4.404 125.727 121.223 0.165 0.000 2.362 5 L HA 0.074 4.415 4.340 0.001 0.000 0.219 5 L C 0.483 177.366 176.870 0.020 0.000 1.134 5 L CA 0.411 55.209 54.840 -0.071 0.000 0.807 5 L CB -0.175 41.814 42.059 -0.118 0.000 0.927 5 L HN 0.592 nan 8.230 nan 0.000 0.447 6 I N 1.279 121.891 120.570 0.069 0.000 2.441 6 I HA 0.142 4.312 4.170 0.001 0.000 0.287 6 I C 0.168 176.333 176.117 0.080 0.000 1.049 6 I CA 0.123 61.467 61.300 0.073 0.000 1.381 6 I CB 0.979 39.017 38.000 0.063 0.000 1.409 6 I HN -0.212 nan 8.210 nan 0.000 0.523 7 V N 3.974 123.941 119.914 0.087 0.000 3.040 7 V HA 0.567 4.687 4.120 0.001 0.000 0.312 7 V C 0.461 176.602 176.094 0.080 0.000 1.115 7 V CA -0.689 61.643 62.300 0.052 0.000 0.998 7 V CB 2.592 34.389 31.823 -0.044 0.000 1.042 7 V HN 0.659 nan 8.190 nan 0.000 0.433 8 E N 0.986 121.233 120.200 0.077 0.000 2.340 8 E HA 0.202 4.552 4.350 0.001 0.000 0.194 8 E C -0.507 176.180 176.600 0.145 0.000 0.996 8 E CA 0.635 57.114 56.400 0.133 0.000 0.869 8 E CB 0.512 30.298 29.700 0.143 0.000 0.835 8 E HN 0.965 nan 8.360 nan 0.000 0.493 9 D N -0.544 119.897 120.400 0.070 0.000 2.645 9 D HA 0.438 5.079 4.640 0.001 0.000 0.228 9 D C -1.023 175.217 176.300 -0.100 0.000 1.148 9 D CA -0.558 53.468 54.000 0.044 0.000 0.860 9 D CB 1.755 42.597 40.800 0.070 0.000 1.548 9 D HN 0.014 nan 8.370 nan 0.000 0.460 10 A N 1.747 124.489 122.820 -0.130 0.000 2.540 10 A HA 0.394 4.714 4.320 0.001 0.000 0.239 10 A C -2.119 175.215 177.584 -0.416 0.000 1.061 10 A CA -0.575 51.225 52.037 -0.394 0.000 0.758 10 A CB -0.391 18.487 19.000 -0.204 0.000 0.991 10 A HN 0.345 nan 8.150 nan 0.000 0.502 11 P HA 0.108 nan 4.420 nan 0.000 0.270 11 P C -0.148 176.982 177.300 -0.283 0.000 1.223 11 P CA -0.019 62.822 63.100 -0.432 0.000 0.785 11 P CB 0.475 31.798 31.700 -0.629 0.000 0.923 12 D N -0.439 119.911 120.400 -0.084 0.000 2.319 12 D HA -0.018 4.622 4.640 0.001 0.000 0.230 12 D C 0.386 176.732 176.300 0.076 0.000 1.094 12 D CA 0.362 54.361 54.000 -0.002 0.000 0.856 12 D CB -0.535 40.293 40.800 0.046 0.000 0.915 12 D HN 0.523 nan 8.370 nan 0.000 0.517 13 H N -2.986 116.018 119.070 -0.109 0.000 2.948 13 H HA 0.428 4.984 4.556 0.001 0.000 0.315 13 H C -1.428 173.859 175.328 -0.069 0.000 1.360 13 H CA -1.062 54.944 56.048 -0.070 0.000 1.125 13 H CB 0.493 30.245 29.762 -0.016 0.000 1.844 13 H HN -0.221 nan 8.280 nan 0.000 0.529 14 V N 2.283 122.185 119.914 -0.019 0.000 2.488 14 V HA 0.407 4.527 4.120 0.001 0.000 0.277 14 V C 0.264 176.398 176.094 0.067 0.000 1.046 14 V CA 0.056 62.359 62.300 0.005 0.000 0.986 14 V CB 0.371 32.262 31.823 0.114 0.000 0.989 14 V HN 0.863 nan 8.190 nan 0.000 0.475 15 R N 4.005 124.579 120.500 0.123 0.000 2.709 15 R HA 0.518 4.858 4.340 0.001 0.000 0.270 15 R C -3.347 173.122 176.300 0.282 0.000 1.038 15 R CA -1.956 54.252 56.100 0.179 0.000 0.872 15 R CB 1.014 31.364 30.300 0.083 0.000 1.259 15 R HN 0.290 nan 8.270 nan 0.000 0.473 16 P HA 0.036 nan 4.420 nan 0.000 0.265 16 P C -1.543 175.699 177.300 -0.096 0.000 1.193 16 P CA 0.292 63.351 63.100 -0.069 0.000 0.765 16 P CB 0.060 31.603 31.700 -0.262 0.000 0.823 17 Y N 0.090 120.296 120.300 -0.156 0.000 2.624 17 Y HA 0.712 5.263 4.550 0.001 0.000 0.334 17 Y C -1.905 173.912 175.900 -0.138 0.000 1.155 17 Y CA -1.446 56.546 58.100 -0.180 0.000 1.046 17 Y CB 0.632 39.022 38.460 -0.117 0.000 1.316 17 Y HN 0.069 nan 8.280 nan 0.000 0.457 18 V N 3.650 123.577 119.914 0.021 0.000 2.604 18 V HA 0.556 4.677 4.120 0.001 0.000 0.305 18 V C -0.920 175.248 176.094 0.124 0.000 1.043 18 V CA -0.803 61.467 62.300 -0.051 0.000 0.888 18 V CB 1.919 33.688 31.823 -0.090 0.000 0.995 18 V HN 0.814 nan 8.190 nan 0.000 0.429 19 I N 4.752 125.380 120.570 0.096 0.000 2.447 19 I HA 0.561 4.731 4.170 0.001 0.000 0.287 19 I C -0.042 176.100 176.117 0.042 0.000 1.023 19 I CA -0.579 60.819 61.300 0.163 0.000 1.083 19 I CB 1.079 39.283 38.000 0.341 0.000 1.245 19 I HN 0.521 nan 8.210 nan 0.000 0.434 20 R N 5.327 125.871 120.500 0.073 0.000 2.594 20 R HA 0.163 4.503 4.340 0.001 0.000 0.272 20 R C -0.066 176.276 176.300 0.070 0.000 1.074 20 R CA -0.358 55.764 56.100 0.037 0.000 1.105 20 R CB 0.292 30.627 30.300 0.059 0.000 1.008 20 R HN 0.705 nan 8.270 nan 0.000 0.472 21 H N 2.205 121.178 119.070 -0.161 0.000 3.167 21 H HA -0.181 4.376 4.556 0.001 0.000 0.306 21 H C -0.031 175.268 175.328 -0.048 0.000 0.965 21 H CA 0.673 56.549 56.048 -0.287 0.000 1.408 21 H CB 0.160 29.685 29.762 -0.394 0.000 1.406 21 H HN 0.511 nan 8.280 nan 0.000 0.576 22 Y N 0.425 120.856 120.300 0.218 0.000 4.729 22 Y HA -0.313 4.237 4.550 0.001 0.000 0.239 22 Y C 0.962 177.023 175.900 0.269 0.000 1.043 22 Y CA 0.553 58.725 58.100 0.120 0.000 2.045 22 Y CB -2.273 36.155 38.460 -0.053 0.000 1.599 22 Y HN 0.414 nan 8.280 nan 0.000 0.655 23 S N 0.069 116.025 115.700 0.426 0.000 2.580 23 S HA -0.035 4.435 4.470 0.001 0.000 0.266 23 S C 1.565 176.367 174.600 0.337 0.000 1.354 23 S CA 0.051 58.502 58.200 0.417 0.000 1.008 23 S CB 0.484 63.876 63.200 0.321 0.000 0.898 23 S HN 0.610 nan 8.310 nan 0.000 0.555 24 H N 1.788 120.985 119.070 0.212 0.000 2.289 24 H HA -0.203 4.354 4.556 0.001 0.000 0.294 24 H C 1.341 176.686 175.328 0.028 0.000 1.095 24 H CA 1.677 57.757 56.048 0.052 0.000 1.256 24 H CB -0.499 29.273 29.762 0.017 0.000 1.359 24 H HN 0.874 nan 8.280 nan 0.000 0.487 25 A N 0.777 123.583 122.820 -0.024 0.000 2.687 25 A HA -0.264 4.057 4.320 0.001 0.000 0.299 25 A C 1.019 178.542 177.584 -0.102 0.000 1.497 25 A CA 1.432 53.418 52.037 -0.084 0.000 0.751 25 A CB -2.285 16.556 19.000 -0.265 0.000 1.048 25 A HN 0.800 nan 8.150 nan 0.000 0.464 26 R N -3.595 116.818 120.500 -0.145 0.000 3.516 26 R HA -0.223 4.117 4.340 0.001 0.000 0.271 26 R C 0.497 176.770 176.300 -0.045 0.000 1.098 26 R CA 0.996 57.067 56.100 -0.048 0.000 0.732 26 R CB -2.164 28.184 30.300 0.080 0.000 1.152 26 R HN 2.254 nan 8.270 nan 0.000 0.455 27 A N 0.368 122.888 122.820 -0.501 0.000 2.561 27 A HA 0.289 4.610 4.320 0.001 0.000 0.234 27 A C 0.666 178.270 177.584 0.035 0.000 1.055 27 A CA 0.548 52.445 52.037 -0.233 0.000 0.756 27 A CB 0.405 19.203 19.000 -0.336 0.000 0.986 27 A HN 0.620 nan 8.150 nan 0.000 0.505 28 V N 0.052 120.061 119.914 0.159 0.000 3.040 28 V HA 0.919 5.039 4.120 0.001 0.000 0.312 28 V C -0.078 176.117 176.094 0.168 0.000 1.115 28 V CA -0.099 62.310 62.300 0.181 0.000 0.998 28 V CB 1.628 33.611 31.823 0.266 0.000 1.042 28 V HN 1.326 nan 8.190 nan 0.000 0.433 29 T N -0.169 114.466 114.554 0.135 0.000 2.895 29 T HA 0.799 5.149 4.350 0.001 0.000 0.283 29 T C -0.624 174.159 174.700 0.137 0.000 1.014 29 T CA -0.723 61.466 62.100 0.149 0.000 1.037 29 T CB 1.589 70.515 68.868 0.096 0.000 1.006 29 T HN 1.050 nan 8.240 nan 0.000 0.468 30 V N 3.815 123.842 119.914 0.188 0.000 2.357 30 V HA 0.332 4.452 4.120 0.001 0.000 0.281 30 V C 0.087 176.249 176.094 0.113 0.000 1.015 30 V CA -0.462 61.917 62.300 0.132 0.000 0.827 30 V CB 0.159 32.091 31.823 0.182 0.000 1.018 30 V HN 1.149 nan 8.190 nan 0.000 0.432 31 D N 2.891 123.325 120.400 0.056 0.000 3.771 31 D HA -0.303 4.337 4.640 0.001 0.000 0.145 31 D C 1.738 178.062 176.300 0.041 0.000 0.892 31 D CA 2.349 56.370 54.000 0.036 0.000 1.080 31 D CB -0.678 40.135 40.800 0.023 0.000 0.498 31 D HN 0.764 nan 8.370 nan 0.000 0.499 32 T N -1.327 113.238 114.554 0.018 0.000 3.085 32 T HA -0.022 4.329 4.350 0.001 0.000 0.263 32 T C 0.941 175.611 174.700 -0.051 0.000 1.127 32 T CA 0.859 62.948 62.100 -0.019 0.000 1.103 32 T CB -0.047 68.778 68.868 -0.072 0.000 0.921 32 T HN 0.325 nan 8.240 nan 0.000 0.510 33 Q N 0.896 120.699 119.800 0.006 0.000 2.267 33 Q HA 0.583 4.924 4.340 0.001 0.000 0.255 33 Q C -0.973 175.037 176.000 0.016 0.000 0.923 33 Q CA -0.417 55.363 55.803 -0.039 0.000 0.925 33 Q CB 1.852 30.614 28.738 0.041 0.000 1.195 33 Q HN 0.390 nan 8.270 nan 0.000 0.417 34 L N 3.455 124.628 121.223 -0.084 0.000 2.305 34 L HA 0.431 4.771 4.340 0.001 0.000 0.284 34 L C -1.569 175.161 176.870 -0.232 0.000 1.013 34 L CA -0.751 54.070 54.840 -0.032 0.000 0.819 34 L CB 0.590 42.665 42.059 0.028 0.000 1.227 34 L HN 0.616 nan 8.230 nan 0.000 0.417 35 Y N 4.393 124.534 120.300 -0.265 0.000 2.342 35 Y HA 0.550 5.100 4.550 0.001 0.000 0.334 35 Y C -0.038 175.363 175.900 -0.832 0.000 1.067 35 Y CA -0.530 57.231 58.100 -0.565 0.000 1.128 35 Y CB 1.516 39.596 38.460 -0.633 0.000 1.200 35 Y HN 0.440 nan 8.280 nan 0.000 0.464 36 R N 2.907 122.877 120.500 -0.883 0.000 2.561 36 R HA 0.456 4.797 4.340 0.001 0.000 0.297 36 R C -1.800 173.782 176.300 -1.195 0.000 0.969 36 R CA -0.855 54.659 56.100 -0.976 0.000 0.879 36 R CB 1.405 31.202 30.300 -0.838 0.000 1.178 36 R HN 0.487 nan 8.270 nan 0.000 0.445 37 F N 3.318 123.068 119.950 -0.334 0.000 2.300 37 F HA 0.274 4.801 4.527 0.001 0.000 0.364 37 F C 0.466 176.182 175.800 -0.141 0.000 1.090 37 F CA -0.634 57.266 58.000 -0.167 0.000 1.200 37 F CB 0.202 39.204 39.000 0.004 0.000 1.493 37 F HN 0.576 nan 8.300 nan 0.000 0.518 38 Y N 0.523 120.889 120.300 0.110 0.000 2.242 38 Y HA 0.032 4.582 4.550 0.001 0.000 0.291 38 Y C 0.983 176.990 175.900 0.177 0.000 1.137 38 Y CA 0.394 58.566 58.100 0.120 0.000 1.181 38 Y CB -0.156 38.344 38.460 0.066 0.000 0.989 38 Y HN 0.063 nan 8.280 nan 0.000 0.527 39 V N 0.575 120.666 119.914 0.294 0.000 2.638 39 V HA 0.433 4.553 4.120 0.001 0.000 0.306 39 V C -0.042 176.113 176.094 0.102 0.000 1.052 39 V CA -0.754 61.650 62.300 0.174 0.000 0.885 39 V CB 1.692 33.636 31.823 0.201 0.000 0.999 39 V HN 0.214 nan 8.190 nan 0.000 0.424 40 T N 0.901 115.435 114.554 -0.033 0.000 2.905 40 T HA 0.607 4.957 4.350 0.001 0.000 0.283 40 T C 1.326 175.922 174.700 -0.174 0.000 1.031 40 T CA 0.098 62.174 62.100 -0.040 0.000 1.002 40 T CB 1.682 70.536 68.868 -0.023 0.000 1.200 40 T HN 0.730 nan 8.240 nan 0.000 0.560 41 G N 0.876 109.604 108.800 -0.121 0.000 2.545 41 G HA2 -0.073 3.887 3.960 0.001 0.000 0.217 41 G HA3 -0.073 3.887 3.960 0.001 0.000 0.217 41 G C -0.937 173.530 174.900 -0.723 0.000 1.218 41 G CA 0.950 45.902 45.100 -0.245 0.000 0.787 41 G HN 0.638 nan 8.290 nan 0.000 0.571 42 P HA -0.125 nan 4.420 nan 0.000 0.216 42 P C 2.391 179.437 177.300 -0.424 0.000 1.153 42 P CA 2.347 65.190 63.100 -0.428 0.000 0.858 42 P CB -0.195 31.424 31.700 -0.135 0.000 0.789 43 S N -1.200 114.258 115.700 -0.403 0.000 2.461 43 S HA -0.055 4.416 4.470 0.001 0.000 0.228 43 S C 1.751 175.935 174.600 -0.693 0.000 1.005 43 S CA 1.210 59.121 58.200 -0.482 0.000 0.942 43 S CB -1.167 61.757 63.200 -0.461 0.000 0.776 43 S HN 0.214 nan 8.310 nan 0.000 0.514 44 S N -0.257 115.046 115.700 -0.663 0.000 2.554 44 S HA 0.492 4.962 4.470 0.001 0.000 0.226 44 S C 1.284 175.675 174.600 -0.348 0.000 0.980 44 S CA 0.272 58.104 58.200 -0.614 0.000 0.939 44 S CB -0.390 62.328 63.200 -0.804 0.000 0.832 44 S HN 1.423 nan 8.310 nan 0.000 0.486 45 G N 1.272 109.813 108.800 -0.432 0.000 2.305 45 G HA2 -0.328 3.633 3.960 0.001 0.000 0.287 45 G HA3 -0.328 3.633 3.960 0.001 0.000 0.287 45 G C 0.258 175.022 174.900 -0.227 0.000 1.036 45 G CA 0.214 45.110 45.100 -0.340 0.000 0.887 45 G HN 0.915 nan 8.290 nan 0.000 0.505 46 Y N -4.886 115.360 120.300 -0.090 0.000 4.841 46 Y HA -0.309 4.241 4.550 0.001 0.000 0.242 46 Y C 2.223 178.076 175.900 -0.079 0.000 1.002 46 Y CA 1.250 59.315 58.100 -0.060 0.000 2.011 46 Y CB -1.867 36.589 38.460 -0.008 0.000 1.554 46 Y HN 1.077 nan 8.280 nan 0.000 0.618 47 A N 0.093 122.819 122.820 -0.156 0.000 1.873 47 A HA 0.327 4.648 4.320 0.001 0.000 0.215 47 A C 0.524 178.063 177.584 -0.075 0.000 1.186 47 A CA 2.041 53.990 52.037 -0.147 0.000 0.616 47 A CB -0.200 18.630 19.000 -0.285 0.000 0.823 47 A HN 0.771 nan 8.150 nan 0.000 0.442 48 F N -4.887 115.069 119.950 0.010 0.000 2.741 48 F HA 0.616 5.143 4.527 0.001 0.000 0.311 48 F C -0.913 174.886 175.800 -0.002 0.000 1.149 48 F CA -1.084 56.897 58.000 -0.032 0.000 0.930 48 F CB 0.655 39.587 39.000 -0.113 0.000 1.312 48 F HN -0.271 nan 8.300 nan 0.000 0.450 49 T N 2.623 117.350 114.554 0.288 0.000 2.829 49 T HA 0.663 5.013 4.350 0.001 0.000 0.280 49 T C -1.392 173.459 174.700 0.251 0.000 0.999 49 T CA -0.484 61.758 62.100 0.237 0.000 0.983 49 T CB 1.531 70.528 68.868 0.215 0.000 0.968 49 T HN 0.820 nan 8.240 nan 0.000 0.446 50 L N 5.725 127.099 121.223 0.251 0.000 2.372 50 L HA 0.710 5.050 4.340 0.001 0.000 0.273 50 L C -0.744 176.247 176.870 0.202 0.000 0.989 50 L CA -0.733 54.219 54.840 0.187 0.000 0.841 50 L CB 0.796 42.956 42.059 0.169 0.000 1.225 50 L HN 0.740 nan 8.230 nan 0.000 0.414 51 M N 3.317 122.991 119.600 0.123 0.000 2.644 51 M HA 0.834 5.314 4.480 0.001 0.000 0.304 51 M C -0.558 175.733 176.300 -0.014 0.000 1.215 51 M CA -0.637 54.660 55.300 -0.004 0.000 0.871 51 M CB 2.039 34.596 32.600 -0.072 0.000 1.740 51 M HN 0.483 nan 8.290 nan 0.000 0.464 52 G N 0.673 109.389 108.800 -0.140 0.000 2.415 52 G HA2 0.670 4.630 3.960 0.001 0.000 0.327 52 G HA3 0.670 4.630 3.960 0.001 0.000 0.327 52 G C -1.334 173.393 174.900 -0.287 0.000 1.182 52 G CA -0.515 44.562 45.100 -0.037 0.000 0.924 52 G HN 0.722 nan 8.290 nan 0.000 0.470 53 T N 1.845 116.214 114.554 -0.308 0.000 2.809 53 T HA 0.400 4.750 4.350 0.001 0.000 0.284 53 T C -0.380 174.163 174.700 -0.262 0.000 0.992 53 T CA -0.523 61.248 62.100 -0.548 0.000 0.957 53 T CB 1.095 69.465 68.868 -0.831 0.000 0.942 53 T HN 0.483 nan 8.240 nan 0.000 0.439 54 N N 1.516 120.121 118.700 -0.159 0.000 2.362 54 N HA 0.800 5.541 4.740 0.001 0.000 0.298 54 N C -0.915 174.548 175.510 -0.078 0.000 1.048 54 N CA -0.522 52.554 53.050 0.043 0.000 0.858 54 N CB 1.740 40.373 38.487 0.243 0.000 1.218 54 N HN 0.848 nan 8.380 nan 0.000 0.488 55 A N 1.826 124.527 122.820 -0.198 0.000 2.605 55 A HA 0.677 4.997 4.320 0.001 0.000 0.294 55 A C -2.967 174.222 177.584 -0.658 0.000 1.062 55 A CA -1.105 50.602 52.037 -0.550 0.000 0.682 55 A CB 1.439 20.289 19.000 -0.249 0.000 1.278 55 A HN 0.447 nan 8.150 nan 0.000 0.410 56 P HA 0.282 nan 4.420 nan 0.000 0.279 56 P C -0.457 176.810 177.300 -0.055 0.000 1.276 56 P CA -0.189 62.720 63.100 -0.318 0.000 0.801 56 P CB 0.378 31.935 31.700 -0.238 0.000 1.127 57 H N -0.115 118.953 119.070 -0.004 0.000 3.064 57 H HA 0.199 4.755 4.556 0.001 0.000 0.329 57 H C -0.380 174.963 175.328 0.025 0.000 1.020 57 H CA 0.959 57.029 56.048 0.036 0.000 1.402 57 H CB 0.123 29.915 29.762 0.051 0.000 1.379 57 H HN 0.264 nan 8.280 nan 0.000 0.594 58 S N 2.542 117.854 115.700 -0.647 0.000 2.536 58 S HA 0.185 4.655 4.470 0.001 0.000 0.287 58 S C -0.046 174.203 174.600 -0.586 0.000 1.101 58 S CA -0.865 57.062 58.200 -0.455 0.000 0.950 58 S CB 1.202 64.296 63.200 -0.178 0.000 1.056 58 S HN 0.811 nan 8.310 nan 0.000 0.481 59 D N 2.136 122.382 120.400 -0.256 0.000 2.349 59 D HA 0.269 4.910 4.640 0.001 0.000 0.224 59 D C 0.552 176.823 176.300 -0.049 0.000 1.029 59 D CA 0.434 54.388 54.000 -0.077 0.000 0.879 59 D CB 0.379 41.207 40.800 0.046 0.000 0.906 59 D HN 0.539 nan 8.370 nan 0.000 0.528 60 A N 0.140 122.916 122.820 -0.074 0.000 2.350 60 A HA 0.576 4.896 4.320 0.001 0.000 0.318 60 A C 0.012 177.553 177.584 -0.071 0.000 1.132 60 A CA -0.637 51.363 52.037 -0.062 0.000 0.811 60 A CB 1.068 20.031 19.000 -0.061 0.000 1.313 60 A HN 0.059 nan 8.150 nan 0.000 0.454 61 L N 0.708 121.869 121.223 -0.104 0.000 2.506 61 L HA 0.129 4.470 4.340 0.001 0.000 0.281 61 L C 1.658 178.415 176.870 -0.189 0.000 1.228 61 L CA 0.476 55.225 54.840 -0.152 0.000 0.850 61 L CB 0.402 42.329 42.059 -0.221 0.000 1.110 61 L HN 0.959 nan 8.230 nan 0.000 0.496 62 G N 1.708 110.303 108.800 -0.341 0.000 2.985 62 G HA2 0.265 4.226 3.960 0.001 0.000 0.209 62 G HA3 0.265 4.226 3.960 0.001 0.000 0.209 62 G C -0.028 174.556 174.900 -0.526 0.000 1.165 62 G CA 0.302 45.146 45.100 -0.427 0.000 0.776 62 G HN 0.373 nan 8.290 nan 0.000 0.541 63 V N -0.485 119.140 119.914 -0.482 0.000 3.106 63 V HA 0.358 4.479 4.120 0.001 0.000 0.280 63 V C -1.257 174.733 176.094 -0.173 0.000 1.525 63 V CA -1.093 61.050 62.300 -0.262 0.000 0.999 63 V CB 1.704 33.421 31.823 -0.178 0.000 1.186 63 V HN 0.061 nan 8.190 nan 0.000 0.448 64 L N 5.753 126.920 121.223 -0.093 0.000 2.436 64 L HA 0.439 4.779 4.340 0.001 0.000 0.265 64 L C -2.121 174.752 176.870 0.004 0.000 1.168 64 L CA -1.504 53.298 54.840 -0.064 0.000 0.815 64 L CB 1.246 43.274 42.059 -0.053 0.000 1.109 64 L HN 0.514 nan 8.230 nan 0.000 0.462 65 P HA 0.083 nan 4.420 nan 0.000 0.268 65 P C -1.230 176.003 177.300 -0.113 0.000 1.205 65 P CA 0.330 63.328 63.100 -0.170 0.000 0.771 65 P CB 0.483 32.089 31.700 -0.156 0.000 0.858 66 H N 0.693 119.529 119.070 -0.390 0.000 2.932 66 H HA 0.571 5.127 4.556 0.001 0.000 0.307 66 H C -1.589 173.532 175.328 -0.343 0.000 1.391 66 H CA -0.859 55.012 56.048 -0.296 0.000 1.130 66 H CB 0.535 30.155 29.762 -0.238 0.000 1.836 66 H HN 0.203 nan 8.280 nan 0.000 0.522 67 I N 1.232 121.741 120.570 -0.101 0.000 2.785 67 I HA 0.250 4.420 4.170 0.001 0.000 0.302 67 I C -0.639 175.490 176.117 0.020 0.000 1.069 67 I CA -0.855 60.399 61.300 -0.076 0.000 1.045 67 I CB 2.191 40.190 38.000 -0.002 0.000 1.236 67 I HN 0.502 nan 8.210 nan 0.000 0.429 68 H N 5.124 124.408 119.070 0.356 0.000 2.466 68 H HA 0.311 4.867 4.556 0.001 0.000 0.338 68 H C -0.473 174.986 175.328 0.219 0.000 1.091 68 H CA -0.512 55.762 56.048 0.376 0.000 1.207 68 H CB 1.974 31.933 29.762 0.329 0.000 1.466 68 H HN 0.575 nan 8.280 nan 0.000 0.493 69 Q N 1.044 121.032 119.800 0.314 0.000 2.354 69 Q HA 0.056 4.397 4.340 0.001 0.000 0.203 69 Q C 0.570 176.644 176.000 0.124 0.000 0.933 69 Q CA 0.744 56.607 55.803 0.100 0.000 0.901 69 Q CB 0.616 29.310 28.738 -0.074 0.000 1.007 69 Q HN 0.467 nan 8.270 nan 0.000 0.495 70 K N -0.708 119.810 120.400 0.197 0.000 2.477 70 K HA 0.178 4.498 4.320 0.001 0.000 0.208 70 K C -0.654 175.875 176.600 -0.118 0.000 1.117 70 K CA 0.018 56.325 56.287 0.034 0.000 1.039 70 K CB 0.986 33.475 32.500 -0.019 0.000 0.937 70 K HN 0.088 nan 8.250 nan 0.000 0.570 71 H N -0.724 118.421 119.070 0.126 0.000 2.538 71 H HA 0.229 4.785 4.556 0.001 0.000 0.353 71 H C -1.603 173.760 175.328 0.059 0.000 1.109 71 H CA -0.688 55.374 56.048 0.023 0.000 1.192 71 H CB 1.232 30.853 29.762 -0.236 0.000 1.555 71 H HN -0.072 nan 8.280 nan 0.000 0.518 72 Y N 1.685 122.024 120.300 0.065 0.000 2.326 72 Y HA 0.259 4.809 4.550 0.001 0.000 0.337 72 Y C -0.074 175.809 175.900 -0.029 0.000 1.023 72 Y CA -0.724 57.417 58.100 0.068 0.000 1.143 72 Y CB 0.809 39.373 38.460 0.173 0.000 1.183 72 Y HN 0.674 nan 8.280 nan 0.000 0.485 73 E N 4.356 124.692 120.200 0.226 0.000 2.191 73 E HA 0.398 4.749 4.350 0.001 0.000 0.274 73 E C -1.308 175.369 176.600 0.129 0.000 0.948 73 E CA -0.668 55.758 56.400 0.043 0.000 0.802 73 E CB 0.743 30.421 29.700 -0.037 0.000 1.137 73 E HN 0.654 nan 8.360 nan 0.000 0.397 74 N N 3.479 122.155 118.700 -0.040 0.000 2.352 74 N HA 0.298 5.039 4.740 0.001 0.000 0.291 74 N C -1.561 173.881 175.510 -0.113 0.000 1.040 74 N CA -0.429 52.680 53.050 0.098 0.000 0.864 74 N CB 1.135 39.810 38.487 0.313 0.000 1.440 74 N HN 0.297 nan 8.380 nan 0.000 0.483 75 F N 1.969 121.965 119.950 0.078 0.000 2.426 75 F HA 0.335 4.862 4.527 0.001 0.000 0.348 75 F C -0.222 175.783 175.800 0.342 0.000 1.124 75 F CA -0.737 57.373 58.000 0.183 0.000 1.008 75 F CB 0.993 40.114 39.000 0.203 0.000 1.139 75 F HN 0.383 nan 8.300 nan 0.000 0.452 76 Y N 3.437 123.980 120.300 0.406 0.000 2.376 76 Y HA 0.476 5.026 4.550 0.001 0.000 0.340 76 Y C -0.807 175.350 175.900 0.428 0.000 0.965 76 Y CA -1.554 56.785 58.100 0.398 0.000 1.078 76 Y CB 1.378 40.039 38.460 0.334 0.000 1.193 76 Y HN 0.698 nan 8.280 nan 0.000 0.452 77 C N 7.501 126.723 119.300 -0.129 0.000 2.281 77 C HA 0.318 4.779 4.460 0.001 0.000 0.336 77 C C 0.805 175.734 174.990 -0.101 0.000 1.217 77 C CA -0.453 58.603 59.018 0.064 0.000 1.730 77 C CB -1.629 26.045 27.740 -0.110 0.000 2.338 77 C HN 1.077 nan 8.230 nan 0.000 0.521 78 N N 2.950 121.748 118.700 0.164 0.000 2.171 78 N HA 0.021 4.761 4.740 0.001 0.000 0.184 78 N C -0.078 175.526 175.510 0.157 0.000 1.021 78 N CA 1.131 54.303 53.050 0.204 0.000 0.854 78 N CB 0.063 38.700 38.487 0.251 0.000 0.994 78 N HN 0.869 nan 8.380 nan 0.000 0.426 79 K N -2.615 117.888 120.400 0.172 0.000 2.615 79 K HA 0.611 4.931 4.320 0.001 0.000 0.291 79 K C 0.085 176.783 176.600 0.163 0.000 1.017 79 K CA -0.711 55.668 56.287 0.153 0.000 0.882 79 K CB 1.231 33.838 32.500 0.178 0.000 1.522 79 K HN 0.031 nan 8.250 nan 0.000 0.412 80 G N 0.590 109.471 108.800 0.135 0.000 2.528 80 G HA2 -0.055 3.905 3.960 0.001 0.000 0.262 80 G HA3 -0.055 3.905 3.960 0.001 0.000 0.262 80 G C -0.625 174.342 174.900 0.112 0.000 1.200 80 G CA 0.076 45.259 45.100 0.138 0.000 0.951 80 G HN 1.851 nan 8.290 nan 0.000 0.566 81 S N -1.196 114.593 115.700 0.149 0.000 2.552 81 S HA 0.808 5.278 4.470 0.001 0.000 0.272 81 S C -0.870 173.850 174.600 0.200 0.000 1.150 81 S CA 0.049 58.293 58.200 0.073 0.000 0.849 81 S CB 1.973 65.183 63.200 0.017 0.000 1.113 81 S HN 2.286 nan 8.310 nan 0.000 0.458 82 F N -0.803 119.185 119.950 0.063 0.000 2.619 82 F HA 0.767 5.294 4.527 0.001 0.000 0.308 82 F C -0.731 175.070 175.800 0.002 0.000 1.097 82 F CA -1.061 56.982 58.000 0.071 0.000 0.953 82 F CB 1.540 40.599 39.000 0.099 0.000 1.287 82 F HN 0.778 nan 8.300 nan 0.000 0.446 83 Q N 2.164 122.049 119.800 0.143 0.000 2.259 83 Q HA 0.623 4.964 4.340 0.001 0.000 0.249 83 Q C -1.812 174.149 176.000 -0.065 0.000 0.914 83 Q CA -0.886 54.785 55.803 -0.221 0.000 0.904 83 Q CB 1.686 30.106 28.738 -0.530 0.000 1.213 83 Q HN 0.823 nan 8.270 nan 0.000 0.428 84 L N 4.317 125.364 121.223 -0.295 0.000 2.365 84 L HA 0.601 4.942 4.340 0.001 0.000 0.273 84 L C -1.886 174.891 176.870 -0.156 0.000 1.000 84 L CA -0.238 54.579 54.840 -0.037 0.000 0.819 84 L CB 1.377 43.428 42.059 -0.013 0.000 1.284 84 L HN 0.696 nan 8.230 nan 0.000 0.418 85 W N 4.723 126.071 121.300 0.080 0.000 2.761 85 W HA 0.829 5.489 4.660 0.001 0.000 0.340 85 W C -0.630 175.984 176.519 0.159 0.000 1.072 85 W CA -1.014 56.414 57.345 0.138 0.000 1.215 85 W CB 2.325 31.935 29.460 0.250 0.000 1.420 85 W HN 0.753 nan 8.180 nan 0.000 0.519 86 A N 2.267 125.341 122.820 0.423 0.000 2.547 86 A HA 0.582 4.903 4.320 0.001 0.000 0.297 86 A C -1.602 176.131 177.584 0.249 0.000 1.056 86 A CA -0.623 51.557 52.037 0.239 0.000 0.688 86 A CB 2.540 21.616 19.000 0.126 0.000 1.282 86 A HN 0.584 nan 8.150 nan 0.000 0.400 87 Q N 0.777 120.665 119.800 0.146 0.000 2.289 87 Q HA 0.569 4.909 4.340 0.001 0.000 0.270 87 Q C -1.334 174.708 176.000 0.070 0.000 1.038 87 Q CA -0.301 55.602 55.803 0.167 0.000 0.812 87 Q CB 2.059 30.991 28.738 0.325 0.000 1.300 87 Q HN 0.880 nan 8.270 nan 0.000 0.427 88 S N 2.836 118.573 115.700 0.061 0.000 2.422 88 S HA 0.655 5.125 4.470 0.001 0.000 0.298 88 S C 0.658 175.284 174.600 0.044 0.000 1.118 88 S CA 0.791 59.010 58.200 0.031 0.000 1.083 88 S CB 0.388 63.601 63.200 0.022 0.000 0.971 88 S HN 1.013 nan 8.310 nan 0.000 0.478 89 G N 5.510 114.331 108.800 0.035 0.000 2.651 89 G HA2 -0.393 3.567 3.960 0.001 0.000 0.315 89 G HA3 -0.393 3.567 3.960 0.001 0.000 0.315 89 G C 0.374 175.306 174.900 0.053 0.000 1.258 89 G CA 0.781 45.903 45.100 0.036 0.000 1.002 89 G HN 1.184 nan 8.290 nan 0.000 0.551 90 N N 1.674 120.400 118.700 0.043 0.000 2.268 90 N HA 0.244 4.984 4.740 0.001 0.000 0.204 90 N C 0.437 175.975 175.510 0.046 0.000 1.124 90 N CA 0.917 53.994 53.050 0.044 0.000 0.838 90 N CB 0.176 38.682 38.487 0.032 0.000 0.994 90 N HN 0.833 nan 8.380 nan 0.000 0.489 91 E N 0.141 120.373 120.200 0.053 0.000 2.408 91 E HA 0.088 4.438 4.350 0.001 0.000 0.259 91 E C -0.252 176.387 176.600 0.065 0.000 1.110 91 E CA -0.046 56.387 56.400 0.054 0.000 0.929 91 E CB 0.396 30.131 29.700 0.058 0.000 0.971 91 E HN 0.116 nan 8.360 nan 0.000 0.438 92 T N 2.423 117.011 114.554 0.056 0.000 2.905 92 T HA -0.112 4.238 4.350 0.001 0.000 0.299 92 T C 0.201 174.952 174.700 0.084 0.000 1.024 92 T CA 0.369 62.502 62.100 0.055 0.000 1.151 92 T CB 0.320 69.213 68.868 0.041 0.000 0.987 92 T HN 0.349 nan 8.240 nan 0.000 0.535 93 Q N 2.802 122.656 119.800 0.091 0.000 2.311 93 Q HA 0.041 4.382 4.340 0.001 0.000 0.272 93 Q C -0.385 175.689 176.000 0.122 0.000 1.012 93 Q CA -0.157 55.737 55.803 0.151 0.000 0.891 93 Q CB 0.446 29.267 28.738 0.138 0.000 1.201 93 Q HN 0.504 nan 8.270 nan 0.000 0.391 94 Q N 2.207 122.104 119.800 0.161 0.000 2.306 94 Q HA 0.441 4.781 4.340 0.001 0.000 0.265 94 Q C -0.923 175.041 176.000 -0.061 0.000 1.022 94 Q CA -0.317 55.516 55.803 0.050 0.000 0.853 94 Q CB 2.326 31.176 28.738 0.186 0.000 1.327 94 Q HN 0.694 nan 8.270 nan 0.000 0.449 95 T N 1.709 116.036 114.554 -0.378 0.000 2.933 95 T HA 0.663 5.014 4.350 0.001 0.000 0.305 95 T C -1.315 172.799 174.700 -0.977 0.000 1.092 95 T CA -0.671 61.026 62.100 -0.672 0.000 1.008 95 T CB 0.951 69.337 68.868 -0.803 0.000 1.102 95 T HN 0.365 nan 8.240 nan 0.000 0.469 96 R N 2.521 122.324 120.500 -1.162 0.000 2.725 96 R HA 0.572 4.912 4.340 0.001 0.000 0.277 96 R C -1.329 174.487 176.300 -0.806 0.000 0.987 96 R CA -0.744 54.583 56.100 -1.289 0.000 0.901 96 R CB 1.890 30.909 30.300 -2.134 0.000 1.207 96 R HN 0.481 nan 8.270 nan 0.000 0.463 97 V N 3.890 123.506 119.914 -0.497 0.000 2.348 97 V HA 0.271 4.391 4.120 0.001 0.000 0.270 97 V C 0.001 176.107 176.094 0.020 0.000 1.037 97 V CA -0.681 61.480 62.300 -0.231 0.000 0.872 97 V CB 1.018 32.767 31.823 -0.123 0.000 1.002 97 V HN 0.419 nan 8.190 nan 0.000 0.464 98 L N 5.672 126.766 121.223 -0.214 0.000 2.305 98 L HA 0.526 4.866 4.340 0.001 0.000 0.281 98 L C 0.699 177.451 176.870 -0.197 0.000 1.085 98 L CA 0.906 55.671 54.840 -0.126 0.000 0.813 98 L CB 1.579 43.284 42.059 -0.590 0.000 1.157 98 L HN 0.862 nan 8.230 nan 0.000 0.436 99 S N 0.282 115.962 115.700 -0.034 0.000 2.801 99 S HA 0.571 5.041 4.470 0.001 0.000 0.312 99 S C -0.125 174.451 174.600 -0.041 0.000 1.112 99 S CA -0.918 57.248 58.200 -0.056 0.000 0.943 99 S CB 0.945 64.103 63.200 -0.070 0.000 1.269 99 S HN 0.399 nan 8.310 nan 0.000 0.558 100 S N 0.603 116.296 115.700 -0.011 0.000 2.575 100 S HA 0.435 4.906 4.470 0.001 0.000 0.295 100 S C 1.380 175.969 174.600 -0.018 0.000 1.267 100 S CA 0.676 58.873 58.200 -0.005 0.000 1.074 100 S CB -0.322 62.904 63.200 0.044 0.000 0.829 100 S HN 1.834 nan 8.310 nan 0.000 0.497 101 G N 3.135 111.854 108.800 -0.135 0.000 2.199 101 G HA2 -0.205 3.756 3.960 0.001 0.000 0.254 101 G HA3 -0.205 3.756 3.960 0.001 0.000 0.254 101 G C -0.280 174.556 174.900 -0.107 0.000 0.982 101 G CA 0.002 45.054 45.100 -0.081 0.000 0.632 101 G HN 0.638 nan 8.290 nan 0.000 0.529 102 D N -0.653 119.665 120.400 -0.137 0.000 2.354 102 D HA 0.606 5.246 4.640 0.001 0.000 0.247 102 D C -0.229 176.087 176.300 0.026 0.000 1.138 102 D CA 0.155 54.165 54.000 0.017 0.000 0.958 102 D CB 1.095 41.990 40.800 0.159 0.000 1.144 102 D HN 0.293 nan 8.370 nan 0.000 0.458 103 Y N -0.862 119.454 120.300 0.026 0.000 2.457 103 Y HA 0.529 5.080 4.550 0.001 0.000 0.343 103 Y C -0.682 175.254 175.900 0.061 0.000 0.994 103 Y CA -0.822 57.238 58.100 -0.067 0.000 1.031 103 Y CB 1.974 40.022 38.460 -0.686 0.000 1.246 103 Y HN 0.352 nan 8.280 nan 0.000 0.449 104 G N 2.819 111.163 108.800 -0.758 0.000 2.609 104 G HA2 0.475 4.436 3.960 0.001 0.000 0.308 104 G HA3 0.475 4.436 3.960 0.001 0.000 0.308 104 G C -1.583 172.656 174.900 -1.102 0.000 1.369 104 G CA -0.831 43.809 45.100 -0.767 0.000 0.958 104 G HN 0.608 nan 8.290 nan 0.000 0.499 105 S N 0.590 115.555 115.700 -1.226 0.000 2.437 105 S HA 0.552 5.022 4.470 0.001 0.000 0.305 105 S C -0.308 173.979 174.600 -0.522 0.000 1.109 105 S CA -0.470 57.274 58.200 -0.760 0.000 1.099 105 S CB 1.163 63.654 63.200 -1.182 0.000 1.004 105 S HN 0.485 nan 8.310 nan 0.000 0.475 106 V N 8.258 128.029 119.914 -0.238 0.000 2.320 106 V HA 0.345 4.465 4.120 0.001 0.000 0.268 106 V C -2.329 173.432 176.094 -0.555 0.000 1.021 106 V CA -1.789 60.299 62.300 -0.353 0.000 0.813 106 V CB 0.834 32.468 31.823 -0.315 0.000 1.054 106 V HN 0.659 nan 8.190 nan 0.000 0.444 107 P HA 0.133 nan 4.420 nan 0.000 0.271 107 P C 0.225 177.256 177.300 -0.448 0.000 1.238 107 P CA -0.205 62.263 63.100 -1.053 0.000 0.794 107 P CB 0.538 31.908 31.700 -0.551 0.000 0.959 108 R N 1.561 121.896 120.500 -0.275 0.000 2.697 108 R HA -0.013 4.328 4.340 0.001 0.000 0.265 108 R C 0.516 176.781 176.300 -0.059 0.000 1.009 108 R CA 0.421 56.487 56.100 -0.056 0.000 1.099 108 R CB -0.582 29.729 30.300 0.018 0.000 0.965 108 R HN 0.494 nan 8.270 nan 0.000 0.428 109 N N -1.009 117.681 118.700 -0.016 0.000 2.741 109 N HA -0.153 4.587 4.740 0.001 0.000 0.250 109 N C -1.425 174.057 175.510 -0.048 0.000 1.115 109 N CA 0.894 53.923 53.050 -0.035 0.000 0.724 109 N CB -0.990 37.474 38.487 -0.038 0.000 1.090 109 N HN 0.219 nan 8.380 nan 0.000 0.558 110 V N 0.870 120.747 119.914 -0.062 0.000 2.384 110 V HA 0.295 4.416 4.120 0.001 0.000 0.287 110 V C 0.700 176.773 176.094 -0.035 0.000 1.020 110 V CA -0.567 61.691 62.300 -0.070 0.000 0.850 110 V CB 1.926 33.670 31.823 -0.131 0.000 0.987 110 V HN 0.118 nan 8.190 nan 0.000 0.436 111 T N 6.301 120.792 114.554 -0.105 0.000 2.888 111 T HA 0.340 4.691 4.350 0.001 0.000 0.301 111 T C -0.212 174.285 174.700 -0.339 0.000 1.001 111 T CA 0.222 62.142 62.100 -0.299 0.000 1.147 111 T CB -0.234 68.350 68.868 -0.473 0.000 0.931 111 T HN 0.932 nan 8.240 nan 0.000 0.541 112 H N -0.121 118.575 119.070 -0.623 0.000 3.037 112 H HA 0.759 5.315 4.556 0.001 0.000 0.355 112 H C -0.977 174.135 175.328 -0.359 0.000 1.263 112 H CA -0.871 54.928 56.048 -0.414 0.000 1.129 112 H CB 1.711 31.340 29.762 -0.222 0.000 1.861 112 H HN 0.620 nan 8.280 nan 0.000 0.546 113 T N 0.340 114.879 114.554 -0.026 0.000 2.739 113 T HA 0.589 4.939 4.350 0.001 0.000 0.303 113 T C -1.861 173.060 174.700 0.369 0.000 1.389 113 T CA -0.507 61.612 62.100 0.030 0.000 1.001 113 T CB 1.322 70.122 68.868 -0.113 0.000 1.436 113 T HN 0.627 nan 8.240 nan 0.000 0.500 114 F N 0.023 120.148 119.950 0.292 0.000 2.664 114 F HA 0.864 5.391 4.527 0.001 0.000 0.317 114 F C -0.977 175.066 175.800 0.405 0.000 1.108 114 F CA -1.065 57.164 58.000 0.381 0.000 0.957 114 F CB 1.838 40.926 39.000 0.146 0.000 1.365 114 F HN 0.714 nan 8.300 nan 0.000 0.475 115 Q N 1.754 121.958 119.800 0.674 0.000 2.284 115 Q HA 0.484 4.824 4.340 0.001 0.000 0.269 115 Q C -1.868 174.385 176.000 0.422 0.000 1.026 115 Q CA -0.822 55.237 55.803 0.427 0.000 0.831 115 Q CB 2.213 31.207 28.738 0.428 0.000 1.322 115 Q HN 0.719 nan 8.270 nan 0.000 0.419 116 I N 3.859 124.609 120.570 0.300 0.000 2.416 116 I HA 0.025 4.195 4.170 0.001 0.000 0.288 116 I C 0.877 177.090 176.117 0.160 0.000 1.051 116 I CA 0.642 62.090 61.300 0.247 0.000 1.375 116 I CB 1.168 39.250 38.000 0.137 0.000 1.407 116 I HN 0.911 nan 8.210 nan 0.000 0.516 117 Q N 4.124 124.063 119.800 0.231 0.000 2.388 117 Q HA 0.060 4.401 4.340 0.001 0.000 0.204 117 Q C -0.135 176.062 176.000 0.328 0.000 0.946 117 Q CA 0.375 56.345 55.803 0.278 0.000 0.880 117 Q CB 0.712 29.568 28.738 0.197 0.000 0.997 117 Q HN 0.593 nan 8.270 nan 0.000 0.552 118 D N 0.121 120.654 120.400 0.222 0.000 2.229 118 D HA 0.173 4.814 4.640 0.001 0.000 0.249 118 D C -1.942 174.470 176.300 0.187 0.000 1.027 118 D CA -2.010 52.097 54.000 0.178 0.000 0.923 118 D CB 1.630 42.510 40.800 0.132 0.000 1.174 118 D HN -0.015 nan 8.370 nan 0.000 0.443 119 P HA -0.109 nan 4.420 nan 0.000 0.216 119 P C 0.145 177.608 177.300 0.271 0.000 1.150 119 P CA 1.177 64.400 63.100 0.205 0.000 0.837 119 P CB 0.320 32.118 31.700 0.163 0.000 0.786 120 D N -0.780 119.754 120.400 0.223 0.000 2.772 120 D HA 0.100 4.740 4.640 0.001 0.000 0.273 120 D C -0.631 175.810 176.300 0.236 0.000 1.233 120 D CA -0.149 54.003 54.000 0.254 0.000 0.984 120 D CB -0.746 40.156 40.800 0.171 0.000 1.000 120 D HN -0.105 nan 8.370 nan 0.000 0.514 121 T N 1.128 115.821 114.554 0.231 0.000 2.837 121 T HA 0.339 4.689 4.350 0.001 0.000 0.285 121 T C -0.162 174.658 174.700 0.200 0.000 0.984 121 T CA -0.487 61.740 62.100 0.212 0.000 1.049 121 T CB 1.677 70.668 68.868 0.205 0.000 0.947 121 T HN 0.197 nan 8.240 nan 0.000 0.472 122 E N 3.044 123.376 120.200 0.221 0.000 2.246 122 E HA 0.502 4.852 4.350 0.001 0.000 0.266 122 E C -1.214 175.502 176.600 0.194 0.000 0.880 122 E CA -0.611 55.906 56.400 0.194 0.000 0.762 122 E CB 1.449 31.312 29.700 0.272 0.000 1.180 122 E HN 0.518 nan 8.360 nan 0.000 0.416 123 M N 3.338 122.964 119.600 0.044 0.000 2.294 123 M HA 0.385 4.866 4.480 0.001 0.000 0.335 123 M C -1.206 175.117 176.300 0.038 0.000 1.079 123 M CA -0.297 55.000 55.300 -0.005 0.000 0.982 123 M CB 1.775 34.099 32.600 -0.459 0.000 1.651 123 M HN 0.412 nan 8.290 nan 0.000 0.437 124 T N 3.519 118.182 114.554 0.181 0.000 2.758 124 T HA 0.592 4.942 4.350 0.001 0.000 0.285 124 T C -0.093 174.654 174.700 0.078 0.000 0.981 124 T CA -0.561 61.631 62.100 0.153 0.000 0.965 124 T CB 1.098 70.113 68.868 0.245 0.000 0.927 124 T HN 0.816 nan 8.240 nan 0.000 0.448 125 G N 1.853 110.631 108.800 -0.036 0.000 2.368 125 G HA2 0.574 4.534 3.960 0.001 0.000 0.320 125 G HA3 0.574 4.534 3.960 0.001 0.000 0.320 125 G C -0.911 173.957 174.900 -0.055 0.000 1.158 125 G CA -0.416 44.597 45.100 -0.146 0.000 0.912 125 G HN 0.646 nan 8.290 nan 0.000 0.456 126 V N 3.526 123.400 119.914 -0.067 0.000 2.378 126 V HA 0.472 4.592 4.120 0.001 0.000 0.288 126 V C -0.569 175.472 176.094 -0.088 0.000 1.016 126 V CA -0.528 61.741 62.300 -0.053 0.000 0.840 126 V CB 1.117 32.899 31.823 -0.068 0.000 0.994 126 V HN 0.615 nan 8.190 nan 0.000 0.431 127 I N 5.325 125.858 120.570 -0.061 0.000 2.498 127 I HA 0.635 4.805 4.170 0.001 0.000 0.290 127 I C -0.488 175.607 176.117 -0.037 0.000 1.032 127 I CA -0.557 60.688 61.300 -0.092 0.000 1.073 127 I CB 2.252 40.150 38.000 -0.170 0.000 1.251 127 I HN 0.276 nan 8.210 nan 0.000 0.426 128 V N 7.242 127.109 119.914 -0.078 0.000 2.588 128 V HA 0.550 4.670 4.120 0.001 0.000 0.304 128 V C -2.173 173.949 176.094 0.046 0.000 1.042 128 V CA -1.460 60.778 62.300 -0.103 0.000 0.877 128 V CB 2.047 33.506 31.823 -0.607 0.000 0.996 128 V HN 0.572 nan 8.190 nan 0.000 0.425 129 P HA 0.284 nan 4.420 nan 0.000 0.289 129 P C 0.148 177.581 177.300 0.223 0.000 1.299 129 P CA -0.074 63.092 63.100 0.108 0.000 0.766 129 P CB 0.900 32.646 31.700 0.076 0.000 1.226 130 G N -2.589 106.319 108.800 0.180 0.000 2.599 130 G HA2 0.413 4.373 3.960 0.001 0.000 0.264 130 G HA3 0.413 4.373 3.960 0.001 0.000 0.264 130 G C 0.708 175.765 174.900 0.260 0.000 1.200 130 G CA -0.078 45.125 45.100 0.170 0.000 0.896 130 G HN 0.818 nan 8.290 nan 0.000 0.536 131 G N -0.771 108.150 108.800 0.201 0.000 2.195 131 G HA2 -0.279 3.682 3.960 0.001 0.000 0.224 131 G HA3 -0.279 3.682 3.960 0.001 0.000 0.224 131 G C 1.095 176.061 174.900 0.109 0.000 0.990 131 G CA 0.807 46.020 45.100 0.188 0.000 0.639 131 G HN 0.857 nan 8.290 nan 0.000 0.514 132 F N 2.752 122.682 119.950 -0.034 0.000 2.250 132 F HA -0.060 4.467 4.527 0.001 0.000 0.301 132 F C 2.643 178.301 175.800 -0.236 0.000 1.077 132 F CA 2.194 60.063 58.000 -0.219 0.000 1.348 132 F CB 0.144 38.947 39.000 -0.329 0.000 1.040 132 F HN 0.424 nan 8.300 nan 0.000 0.509 133 E N -0.313 119.762 120.200 -0.209 0.000 2.267 133 E HA -0.268 4.082 4.350 0.001 0.000 0.197 133 E C 1.385 177.315 176.600 -1.118 0.000 0.998 133 E CA 1.515 57.619 56.400 -0.494 0.000 0.830 133 E CB -0.898 28.423 29.700 -0.631 0.000 0.751 133 E HN 0.381 nan 8.360 nan 0.000 0.491 134 D N 1.146 121.042 120.400 -0.840 0.000 2.158 134 D HA -0.170 4.471 4.640 0.001 0.000 0.197 134 D C 1.999 177.776 176.300 -0.872 0.000 0.995 134 D CA 1.054 54.664 54.000 -0.650 0.000 0.846 134 D CB -0.349 40.399 40.800 -0.087 0.000 0.941 134 D HN 0.249 nan 8.370 nan 0.000 0.456 135 L N -0.155 120.297 121.223 -1.284 0.000 2.013 135 L HA -0.197 4.143 4.340 0.001 0.000 0.212 135 L C 1.901 178.002 176.870 -1.282 0.000 1.073 135 L CA 1.714 55.465 54.840 -1.814 0.000 0.753 135 L CB -0.735 40.193 42.059 -1.886 0.000 0.890 135 L HN -0.065 nan 8.230 nan 0.000 0.432 136 F N -1.942 117.545 119.950 -0.772 0.000 2.367 136 F HA -0.100 4.427 4.527 0.001 0.000 0.298 136 F C 2.039 177.672 175.800 -0.279 0.000 1.094 136 F CA 0.628 58.321 58.000 -0.511 0.000 1.409 136 F CB -0.866 37.914 39.000 -0.368 0.000 1.064 136 F HN 0.079 nan 8.300 nan 0.000 0.528 137 Y N -1.273 118.871 120.300 -0.259 0.000 2.224 137 Y HA -0.260 4.290 4.550 0.001 0.000 0.289 137 Y C 2.414 178.251 175.900 -0.104 0.000 1.146 137 Y CA 0.628 58.620 58.100 -0.179 0.000 1.182 137 Y CB -1.550 36.794 38.460 -0.193 0.000 0.983 137 Y HN 0.177 nan 8.280 nan 0.000 0.524 138 Y N 0.143 120.336 120.300 -0.178 0.000 2.176 138 Y HA -0.088 4.462 4.550 0.001 0.000 0.291 138 Y C 2.076 177.878 175.900 -0.164 0.000 1.122 138 Y CA 1.172 59.170 58.100 -0.169 0.000 1.128 138 Y CB -0.788 37.507 38.460 -0.275 0.000 1.005 138 Y HN 0.003 nan 8.280 nan 0.000 0.509 139 L N 0.079 120.963 121.223 -0.564 0.000 2.141 139 L HA 0.008 4.348 4.340 0.001 0.000 0.209 139 L C 1.564 178.262 176.870 -0.287 0.000 1.094 139 L CA 0.666 55.163 54.840 -0.571 0.000 0.763 139 L CB -1.084 40.706 42.059 -0.448 0.000 0.908 139 L HN 0.319 nan 8.230 nan 0.000 0.437 140 G N -0.810 107.908 108.800 -0.137 0.000 2.477 140 G HA2 0.407 4.367 3.960 0.001 0.000 0.304 140 G HA3 0.407 4.367 3.960 0.001 0.000 0.304 140 G C -0.732 174.167 174.900 -0.002 0.000 1.175 140 G CA -0.212 44.878 45.100 -0.017 0.000 0.907 140 G HN -0.098 nan 8.290 nan 0.000 0.509 141 T N 1.747 116.318 114.554 0.028 0.000 2.771 141 T HA 0.257 4.607 4.350 0.001 0.000 0.281 141 T C 0.137 174.870 174.700 0.056 0.000 0.982 141 T CA -0.577 61.540 62.100 0.028 0.000 0.978 141 T CB 0.738 69.617 68.868 0.018 0.000 0.930 141 T HN 0.443 nan 8.240 nan 0.000 0.447 142 N N 2.326 121.057 118.700 0.051 0.000 2.293 142 N HA 0.275 5.015 4.740 0.001 0.000 0.253 142 N C -0.324 175.231 175.510 0.076 0.000 1.248 142 N CA 0.098 53.189 53.050 0.068 0.000 0.845 142 N CB 0.315 38.832 38.487 0.051 0.000 1.073 142 N HN 0.782 nan 8.380 nan 0.000 0.464 143 A N 0.853 123.736 122.820 0.104 0.000 2.319 143 A HA 0.399 4.719 4.320 0.001 0.000 0.310 143 A C 1.225 178.914 177.584 0.174 0.000 1.152 143 A CA -0.582 51.513 52.037 0.098 0.000 0.783 143 A CB 0.507 19.547 19.000 0.067 0.000 1.184 143 A HN 0.682 nan 8.150 nan 0.000 0.474 144 T N -0.572 114.037 114.554 0.092 0.000 2.857 144 T HA -0.068 4.283 4.350 0.001 0.000 0.266 144 T C 0.657 175.368 174.700 0.018 0.000 1.048 144 T CA 1.085 63.206 62.100 0.035 0.000 1.139 144 T CB -0.476 68.375 68.868 -0.028 0.000 0.874 144 T HN 0.808 nan 8.240 nan 0.000 0.455 145 D N 1.347 121.751 120.400 0.008 0.000 2.886 145 D HA -0.150 4.491 4.640 0.001 0.000 0.221 145 D C 0.752 176.971 176.300 -0.134 0.000 1.227 145 D CA 0.857 54.833 54.000 -0.040 0.000 0.746 145 D CB -1.427 39.357 40.800 -0.027 0.000 0.935 145 D HN 0.476 nan 8.370 nan 0.000 0.399 146 T N -0.187 114.311 114.554 -0.093 0.000 2.699 146 T HA -0.207 4.144 4.350 0.001 0.000 0.268 146 T C 1.842 176.523 174.700 -0.031 0.000 1.036 146 T CA 2.261 64.309 62.100 -0.087 0.000 1.147 146 T CB -0.251 68.598 68.868 -0.032 0.000 0.862 146 T HN 0.607 nan 8.240 nan 0.000 0.446 147 T N -1.689 112.868 114.554 0.004 0.000 3.129 147 T HA 0.059 4.410 4.350 0.001 0.000 0.251 147 T C 0.413 175.230 174.700 0.195 0.000 1.117 147 T CA 0.299 62.460 62.100 0.101 0.000 1.034 147 T CB -0.477 68.411 68.868 0.033 0.000 0.968 147 T HN 0.565 nan 8.240 nan 0.000 0.526 148 H N 0.231 119.302 119.070 0.002 0.000 2.862 148 H HA -0.123 4.433 4.556 0.001 0.000 0.290 148 H C 0.437 175.697 175.328 -0.113 0.000 1.211 148 H CA 0.827 56.876 56.048 0.002 0.000 1.140 148 H CB -2.647 27.146 29.762 0.051 0.000 1.341 148 H HN 0.489 nan 8.280 nan 0.000 0.392 149 T N -0.010 114.504 114.554 -0.067 0.000 2.940 149 T HA 0.068 4.419 4.350 0.001 0.000 0.309 149 T C -0.913 173.608 174.700 -0.298 0.000 1.056 149 T CA -1.008 60.972 62.100 -0.201 0.000 1.137 149 T CB 0.785 69.552 68.868 -0.167 0.000 0.976 149 T HN 0.059 nan 8.240 nan 0.000 0.547 150 P HA -0.021 nan 4.420 nan 0.000 0.215 150 P C -0.606 176.626 177.300 -0.113 0.000 1.157 150 P CA 1.389 64.177 63.100 -0.519 0.000 0.874 150 P CB -0.021 31.326 31.700 -0.587 0.000 0.790 151 Y N -4.056 116.172 120.300 -0.120 0.000 2.615 151 Y HA 0.531 5.082 4.550 0.001 0.000 0.341 151 Y C -0.567 175.305 175.900 -0.047 0.000 1.089 151 Y CA -2.422 55.639 58.100 -0.065 0.000 1.049 151 Y CB 0.267 38.702 38.460 -0.042 0.000 1.296 151 Y HN -0.363 nan 8.280 nan 0.000 0.470 152 I N 3.985 124.687 120.570 0.221 0.000 2.436 152 I HA 0.188 4.358 4.170 0.001 0.000 0.289 152 I C -2.225 174.008 176.117 0.194 0.000 1.083 152 I CA -2.064 59.310 61.300 0.123 0.000 1.372 152 I CB -0.123 37.933 38.000 0.092 0.000 1.408 152 I HN 0.486 nan 8.210 nan 0.000 0.516 153 P HA 0.226 nan 4.420 nan 0.000 0.271 153 P C -0.359 177.008 177.300 0.112 0.000 1.216 153 P CA -0.043 63.121 63.100 0.107 0.000 0.776 153 P CB 1.301 33.002 31.700 0.002 0.000 0.881 154 S N 0.426 116.204 115.700 0.130 0.000 2.685 154 S HA 0.524 4.995 4.470 0.001 0.000 0.282 154 S C -0.695 173.950 174.600 0.075 0.000 1.159 154 S CA -0.588 57.664 58.200 0.087 0.000 0.833 154 S CB 1.459 64.707 63.200 0.080 0.000 1.151 154 S HN 0.523 nan 8.310 nan 0.000 0.485 155 S N 0.985 116.718 115.700 0.055 0.000 2.080 155 S HA 0.586 5.056 4.470 0.001 0.000 0.162 155 S C -0.219 174.407 174.600 0.043 0.000 1.618 155 S CA -0.641 57.587 58.200 0.048 0.000 1.200 155 S CB -0.084 63.138 63.200 0.037 0.000 1.135 155 S HN 0.589 nan 8.310 nan 0.000 0.455 160 S N 3.239 118.924 115.700 -0.024 0.000 2.713 160 S HA 0.695 5.165 4.470 0.001 0.000 0.277 160 S C 0.332 174.905 174.600 -0.045 0.000 1.168 160 S CA -0.584 57.595 58.200 -0.034 0.000 0.994 160 S CB 0.545 63.726 63.200 -0.032 0.000 1.054 160 S HN 0.768 nan 8.310 nan 0.000 0.555 161 T N 2.745 117.264 114.554 -0.058 0.000 2.923 161 T HA 0.117 4.467 4.350 0.001 0.000 0.304 161 T C 0.315 174.977 174.700 -0.063 0.000 1.044 161 T CA 0.413 62.468 62.100 -0.075 0.000 1.141 161 T CB -0.252 68.563 68.868 -0.088 0.000 1.023 161 T HN 0.689 nan 8.240 nan 0.000 0.533 162 T N 3.457 117.972 114.554 -0.065 0.000 2.926 162 T HA 0.492 4.842 4.350 0.001 0.000 0.307 162 T C 1.025 175.703 174.700 -0.037 0.000 1.059 162 T CA 0.515 62.593 62.100 -0.036 0.000 1.122 162 T CB 0.410 69.272 68.868 -0.010 0.000 0.972 162 T HN 1.101 nan 8.240 nan 0.000 0.545 163 G N 3.647 112.434 108.800 -0.022 0.000 2.512 163 G HA2 -0.089 3.872 3.960 0.001 0.000 0.210 163 G HA3 -0.089 3.872 3.960 0.001 0.000 0.210 163 G C -2.764 172.094 174.900 -0.070 0.000 1.295 163 G CA -0.889 44.187 45.100 -0.039 0.000 0.934 163 G HN 0.743 nan 8.290 nan 0.000 0.554 164 P HA 0.313 nan 4.420 nan 0.000 0.268 164 P C -0.176 177.085 177.300 -0.065 0.000 1.205 164 P CA 0.617 63.663 63.100 -0.090 0.000 0.771 164 P CB 0.416 32.056 31.700 -0.100 0.000 0.858 165 D N 0.545 120.914 120.400 -0.051 0.000 2.393 165 D HA -0.031 4.609 4.640 0.001 0.000 0.246 165 D C 1.331 177.610 176.300 -0.034 0.000 1.275 165 D CA -0.290 53.686 54.000 -0.040 0.000 0.979 165 D CB -0.280 40.501 40.800 -0.032 0.000 1.101 165 D HN 0.290 nan 8.370 nan 0.000 0.505 166 S N -0.401 115.282 115.700 -0.028 0.000 2.356 166 S HA -0.206 4.264 4.470 0.001 0.000 0.223 166 S C 1.888 176.479 174.600 -0.016 0.000 1.032 166 S CA 1.295 59.482 58.200 -0.022 0.000 1.005 166 S CB -1.046 62.143 63.200 -0.019 0.000 0.867 166 S HN 0.474 nan 8.310 nan 0.000 0.449 167 S N 1.719 117.411 115.700 -0.013 0.000 2.370 167 S HA -0.106 4.364 4.470 0.001 0.000 0.226 167 S C 2.048 176.646 174.600 -0.003 0.000 1.033 167 S CA 1.803 59.999 58.200 -0.007 0.000 1.011 167 S CB -1.109 62.087 63.200 -0.005 0.000 0.852 167 S HN 0.724 nan 8.310 nan 0.000 0.457 168 T N 1.933 116.484 114.554 -0.004 0.000 2.851 168 T HA 0.195 4.546 4.350 0.001 0.000 0.262 168 T C 1.683 176.389 174.700 0.009 0.000 1.043 168 T CA 0.530 62.637 62.100 0.012 0.000 1.140 168 T CB -0.263 68.606 68.868 0.001 0.000 0.872 168 T HN 0.287 nan 8.240 nan 0.000 0.446 169 I N 1.192 121.750 120.570 -0.020 0.000 2.756 169 I HA -0.075 4.096 4.170 0.001 0.000 0.262 169 I C 1.212 177.311 176.117 -0.029 0.000 1.225 169 I CA 0.745 62.023 61.300 -0.037 0.000 1.472 169 I CB 0.084 38.048 38.000 -0.060 0.000 1.094 169 I HN 0.101 nan 8.210 nan 0.000 0.454 170 S N -0.502 115.188 115.700 -0.017 0.000 2.754 170 S HA 0.024 4.494 4.470 0.001 0.000 0.223 170 S C 1.236 175.818 174.600 -0.030 0.000 0.951 170 S CA 0.381 58.571 58.200 -0.017 0.000 0.954 170 S CB 0.045 63.243 63.200 -0.004 0.000 0.780 170 S HN 0.378 nan 8.310 nan 0.000 0.509 171 T N 1.050 115.587 114.554 -0.029 0.000 3.043 171 T HA 0.356 4.706 4.350 0.001 0.000 0.272 171 T C 0.691 175.357 174.700 -0.058 0.000 0.990 171 T CA -0.090 61.991 62.100 -0.033 0.000 0.897 171 T CB 0.129 69.001 68.868 0.007 0.000 1.111 171 T HN 0.255 nan 8.240 nan 0.000 0.529 172 L N 1.066 122.252 121.223 -0.061 0.000 2.910 172 L HA 0.295 4.635 4.340 0.001 0.000 0.252 172 L C 1.624 178.406 176.870 -0.148 0.000 1.195 172 L CA 0.077 54.911 54.840 -0.010 0.000 1.003 172 L CB 0.117 42.198 42.059 0.037 0.000 1.328 172 L HN 0.144 nan 8.230 nan 0.000 0.540 173 Q N 0.004 119.621 119.800 -0.304 0.000 2.170 173 Q HA -0.113 4.228 4.340 0.001 0.000 0.203 173 Q C 2.288 178.086 176.000 -0.336 0.000 0.976 173 Q CA 1.400 56.861 55.803 -0.570 0.000 0.858 173 Q CB -0.064 28.366 28.738 -0.514 0.000 0.907 173 Q HN 0.307 nan 8.270 nan 0.000 0.433 174 S N -0.002 115.517 115.700 -0.301 0.000 2.442 174 S HA -0.063 4.408 4.470 0.001 0.000 0.236 174 S C 0.681 175.044 174.600 -0.396 0.000 1.007 174 S CA 0.772 58.760 58.200 -0.354 0.000 0.965 174 S CB -0.111 62.795 63.200 -0.490 0.000 0.773 174 S HN 0.311 nan 8.310 nan 0.000 0.504 175 F N 1.331 121.186 119.950 -0.158 0.000 2.692 175 F HA 0.236 4.764 4.527 0.001 0.000 0.303 175 F C 0.782 176.583 175.800 0.001 0.000 1.114 175 F CA -0.492 57.408 58.000 -0.167 0.000 1.361 175 F CB -0.488 38.318 39.000 -0.323 0.000 1.063 175 F HN 0.014 nan 8.300 nan 0.000 0.550 176 D N 0.459 120.990 120.400 0.218 0.000 2.800 176 D HA -0.176 4.464 4.640 0.001 0.000 0.232 176 D C -1.005 175.625 176.300 0.550 0.000 1.137 176 D CA 0.302 54.571 54.000 0.449 0.000 0.718 176 D CB -1.048 40.161 40.800 0.681 0.000 1.084 176 D HN 0.021 nan 8.370 nan 0.000 0.432 177 V N 1.978 122.002 119.914 0.183 0.000 2.378 177 V HA 0.440 4.560 4.120 0.001 0.000 0.288 177 V C -0.309 175.713 176.094 -0.119 0.000 1.016 177 V CA -0.630 61.781 62.300 0.186 0.000 0.840 177 V CB 1.190 33.052 31.823 0.064 0.000 0.994 177 V HN 0.090 nan 8.190 nan 0.000 0.431 178 Y N 2.935 123.310 120.300 0.126 0.000 2.328 178 Y HA 0.682 5.232 4.550 0.001 0.000 0.333 178 Y C 0.668 176.597 175.900 0.048 0.000 0.958 178 Y CA -0.588 57.556 58.100 0.073 0.000 1.167 178 Y CB 1.698 40.196 38.460 0.064 0.000 1.151 178 Y HN 0.720 nan 8.280 nan 0.000 0.470 179 A N 2.961 125.853 122.820 0.120 0.000 2.462 179 A HA 0.324 4.645 4.320 0.001 0.000 0.243 179 A C 0.164 177.791 177.584 0.072 0.000 1.076 179 A CA -0.281 51.801 52.037 0.075 0.000 0.773 179 A CB 0.184 19.204 19.000 0.034 0.000 1.010 179 A HN 0.672 nan 8.150 nan 0.000 0.493 180 E N 3.233 123.453 120.200 0.033 0.000 3.167 180 E HA 0.222 4.573 4.350 0.001 0.000 0.212 180 E C 0.443 177.075 176.600 0.054 0.000 1.143 180 E CA -0.115 56.302 56.400 0.028 0.000 1.002 180 E CB 0.754 30.428 29.700 -0.043 0.000 1.315 180 E HN 0.709 nan 8.360 nan 0.000 0.422 181 L N 0.371 121.621 121.223 0.046 0.000 2.291 181 L HA -0.116 4.224 4.340 0.001 0.000 0.214 181 L C 2.060 178.955 176.870 0.042 0.000 1.120 181 L CA 1.159 56.020 54.840 0.034 0.000 0.799 181 L CB -0.166 41.903 42.059 0.017 0.000 0.925 181 L HN 0.205 nan 8.230 nan 0.000 0.446 182 S N -0.888 114.845 115.700 0.056 0.000 2.603 182 S HA -0.048 4.422 4.470 0.001 0.000 0.220 182 S C 0.525 175.164 174.600 0.065 0.000 0.967 182 S CA -0.456 57.769 58.200 0.041 0.000 0.920 182 S CB -0.525 62.694 63.200 0.033 0.000 0.773 182 S HN 0.200 nan 8.310 nan 0.000 0.529 183 F N 3.350 123.263 119.950 -0.061 0.000 2.504 183 F HA 0.376 4.903 4.527 0.001 0.000 0.369 183 F C -0.022 175.708 175.800 -0.117 0.000 1.082 183 F CA 0.261 58.213 58.000 -0.079 0.000 1.216 183 F CB 0.709 39.655 39.000 -0.089 0.000 1.108 183 F HN -0.049 nan 8.300 nan 0.000 0.554 184 T N 8.296 122.476 114.554 -0.623 0.000 2.893 184 T HA 0.295 4.645 4.350 0.001 0.000 0.324 184 T C -2.550 171.677 174.700 -0.789 0.000 1.082 184 T CA -1.313 60.480 62.100 -0.512 0.000 0.983 184 T CB 0.922 69.605 68.868 -0.309 0.000 1.005 184 T HN 0.313 nan 8.240 nan 0.000 0.475 185 P HA 0.076 nan 4.420 nan 0.000 0.264 185 P C 0.214 177.302 177.300 -0.354 0.000 1.193 185 P CA -0.345 62.239 63.100 -0.860 0.000 0.763 185 P CB 0.414 31.241 31.700 -1.455 0.000 0.810 186 R N 1.125 121.637 120.500 0.019 0.000 2.694 186 R HA 0.280 4.620 4.340 0.001 0.000 0.268 186 R C 0.212 176.627 176.300 0.191 0.000 1.061 186 R CA -0.173 55.975 56.100 0.080 0.000 1.133 186 R CB -0.475 29.877 30.300 0.087 0.000 1.020 186 R HN 0.433 nan 8.270 nan 0.000 0.475 187 T N -2.789 111.810 114.554 0.076 0.000 3.228 187 T HA 0.053 4.403 4.350 0.001 0.000 0.278 187 T C -0.130 174.597 174.700 0.046 0.000 1.014 187 T CA -0.461 61.684 62.100 0.075 0.000 0.904 187 T CB -0.088 68.794 68.868 0.022 0.000 1.110 187 T HN 0.761 nan 8.240 nan 0.000 0.541 188 D N 0.280 120.700 120.400 0.033 0.000 2.643 188 D HA 0.115 4.755 4.640 0.001 0.000 0.244 188 D C -0.144 176.149 176.300 -0.012 0.000 1.257 188 D CA -0.430 53.574 54.000 0.005 0.000 0.831 188 D CB -0.447 40.350 40.800 -0.006 0.000 1.043 188 D HN 0.110 nan 8.370 nan 0.000 0.488 189 T N 0.223 114.772 114.554 -0.009 0.000 2.902 189 T HA 0.348 4.698 4.350 0.001 0.000 0.301 189 T C 0.175 174.850 174.700 -0.041 0.000 1.012 189 T CA -0.103 61.964 62.100 -0.054 0.000 1.151 189 T CB 1.440 70.264 68.868 -0.073 0.000 0.946 189 T HN 0.012 nan 8.240 nan 0.000 0.542 190 V N 3.955 123.838 119.914 -0.052 0.000 2.808 190 V HA 0.354 4.475 4.120 0.001 0.000 0.308 190 V C 0.045 176.120 176.094 -0.032 0.000 1.099 190 V CA -1.337 60.942 62.300 -0.034 0.000 0.920 190 V CB 1.905 33.712 31.823 -0.027 0.000 1.014 190 V HN 0.918 nan 8.190 nan 0.000 0.425 191 N N 2.893 121.581 118.700 -0.021 0.000 2.696 191 N HA -0.223 4.517 4.740 0.001 0.000 0.249 191 N C 1.159 176.682 175.510 0.022 0.000 1.090 191 N CA 1.838 54.883 53.050 -0.007 0.000 0.716 191 N CB -1.035 37.450 38.487 -0.004 0.000 1.020 191 N HN 1.787 nan 8.380 nan 0.000 0.548 192 G N -2.385 106.405 108.800 -0.016 0.000 2.148 192 G HA2 -0.279 3.681 3.960 0.001 0.000 0.254 192 G HA3 -0.279 3.681 3.960 0.001 0.000 0.254 192 G C 0.088 174.902 174.900 -0.143 0.000 0.981 192 G CA 0.968 46.053 45.100 -0.024 0.000 0.670 192 G HN 0.898 nan 8.290 nan 0.000 0.528 193 T N -1.226 113.233 114.554 -0.159 0.000 2.894 193 T HA 0.890 5.241 4.350 0.001 0.000 0.309 193 T C -0.805 173.764 174.700 -0.217 0.000 1.208 193 T CA 0.726 62.650 62.100 -0.292 0.000 1.016 193 T CB 1.602 70.332 68.868 -0.229 0.000 1.192 193 T HN 1.904 nan 8.240 nan 0.000 0.491 194 A N 3.990 126.654 122.820 -0.259 0.000 2.589 194 A HA 0.887 5.207 4.320 0.001 0.000 0.296 194 A C -3.062 174.431 177.584 -0.152 0.000 1.062 194 A CA -1.374 50.569 52.037 -0.156 0.000 0.686 194 A CB 1.584 20.518 19.000 -0.110 0.000 1.282 194 A HN 0.595 nan 8.150 nan 0.000 0.404 195 P HA 0.344 nan 4.420 nan 0.000 0.297 195 P C 0.973 178.238 177.300 -0.057 0.000 1.303 195 P CA 0.573 63.639 63.100 -0.056 0.000 0.753 195 P CB 0.764 32.446 31.700 -0.030 0.000 1.281 196 A N 0.585 123.381 122.820 -0.039 0.000 1.972 196 A HA -0.161 4.159 4.320 0.001 0.000 0.219 196 A C 1.315 178.882 177.584 -0.028 0.000 1.169 196 A CA 1.649 53.666 52.037 -0.033 0.000 0.635 196 A CB -1.598 17.387 19.000 -0.024 0.000 0.810 196 A HN 0.724 nan 8.150 nan 0.000 0.446 197 N N 1.050 119.737 118.700 -0.022 0.000 2.843 197 N HA 0.059 4.800 4.740 0.001 0.000 0.284 197 N C -0.210 175.292 175.510 -0.013 0.000 1.274 197 N CA 0.749 53.791 53.050 -0.014 0.000 1.045 197 N CB -0.835 37.648 38.487 -0.006 0.000 1.370 197 N HN 0.412 nan 8.380 nan 0.000 0.525 198 T N -3.903 110.637 114.554 -0.023 0.000 2.901 198 T HA 0.606 4.957 4.350 0.001 0.000 0.293 198 T C -0.622 174.074 174.700 -0.007 0.000 1.084 198 T CA -0.838 61.252 62.100 -0.018 0.000 1.008 198 T CB 1.655 70.486 68.868 -0.062 0.000 1.170 198 T HN -0.117 nan 8.240 nan 0.000 0.509 199 V N 1.920 121.846 119.914 0.021 0.000 2.378 199 V HA 0.558 4.678 4.120 0.001 0.000 0.288 199 V C -1.160 175.000 176.094 0.110 0.000 1.016 199 V CA -0.687 61.610 62.300 -0.004 0.000 0.840 199 V CB 0.984 32.781 31.823 -0.042 0.000 0.994 199 V HN 0.891 nan 8.190 nan 0.000 0.431 200 W N 6.079 127.234 121.300 -0.242 0.000 2.728 200 W HA 0.358 5.018 4.660 0.001 0.000 0.324 200 W C 0.351 176.757 176.519 -0.188 0.000 1.012 200 W CA -0.464 56.747 57.345 -0.223 0.000 1.279 200 W CB 0.880 30.250 29.460 -0.151 0.000 1.289 200 W HN 0.882 nan 8.180 nan 0.000 0.418 201 H N 1.864 120.408 119.070 -0.877 0.000 3.080 201 H HA -0.191 4.366 4.556 0.001 0.000 0.254 201 H C 1.225 176.094 175.328 -0.766 0.000 1.179 201 H CA 2.051 57.613 56.048 -0.809 0.000 1.144 201 H CB -1.531 27.946 29.762 -0.476 0.000 1.261 201 H HN 0.471 nan 8.280 nan 0.000 0.333 202 T N -2.809 111.230 114.554 -0.859 0.000 3.058 202 T HA 0.534 4.885 4.350 0.001 0.000 0.278 202 T C 0.943 175.167 174.700 -0.794 0.000 0.974 202 T CA 0.458 62.203 62.100 -0.592 0.000 0.893 202 T CB 1.819 70.525 68.868 -0.269 0.000 1.138 202 T HN 0.694 nan 8.240 nan 0.000 0.529 203 G N 0.514 108.469 108.800 -1.408 0.000 2.328 203 G HA2 0.558 4.518 3.960 0.001 0.000 0.295 203 G HA3 0.558 4.518 3.960 0.001 0.000 0.295 203 G C -1.156 173.481 174.900 -0.438 0.000 1.413 203 G CA -0.441 44.207 45.100 -0.753 0.000 0.817 203 G HN 0.541 nan 8.290 nan 0.000 0.546 204 A N -0.370 122.482 122.820 0.053 0.000 2.498 204 A HA 0.544 4.865 4.320 0.001 0.000 0.239 204 A C 0.331 177.984 177.584 0.115 0.000 1.068 204 A CA 0.254 52.414 52.037 0.205 0.000 0.766 204 A CB -0.131 18.968 19.000 0.166 0.000 1.003 204 A HN 0.653 nan 8.150 nan 0.000 0.497 205 N N 0.619 119.435 118.700 0.194 0.000 2.417 205 N HA 0.534 5.274 4.740 0.001 0.000 0.274 205 N C -0.322 175.312 175.510 0.207 0.000 0.987 205 N CA -0.248 52.928 53.050 0.210 0.000 0.912 205 N CB 1.847 40.514 38.487 0.301 0.000 1.177 205 N HN 0.852 nan 8.380 nan 0.000 0.490 206 A N 1.984 124.898 122.820 0.155 0.000 2.286 206 A HA 0.502 4.823 4.320 0.001 0.000 0.286 206 A C -0.227 177.396 177.584 0.066 0.000 1.097 206 A CA -0.504 51.597 52.037 0.107 0.000 0.821 206 A CB 0.313 19.347 19.000 0.057 0.000 1.076 206 A HN 0.544 nan 8.150 nan 0.000 0.490 207 L N 1.267 122.472 121.223 -0.030 0.000 2.456 207 L HA 0.370 4.710 4.340 0.001 0.000 0.272 207 L C 1.169 177.737 176.870 -0.503 0.000 1.189 207 L CA 0.733 55.332 54.840 -0.402 0.000 0.846 207 L CB 0.360 42.267 42.059 -0.253 0.000 1.111 207 L HN 0.777 nan 8.230 nan 0.000 0.475 208 A N 1.970 124.226 122.820 -0.940 0.000 2.546 208 A HA 0.256 4.576 4.320 0.001 0.000 0.243 208 A C 1.163 178.624 177.584 -0.205 0.000 1.063 208 A CA 0.480 52.303 52.037 -0.356 0.000 0.757 208 A CB -0.026 18.891 19.000 -0.138 0.000 0.991 208 A HN 0.913 nan 8.150 nan 0.000 0.503 209 S N 1.481 117.131 115.700 -0.084 0.000 2.501 209 S HA 0.029 4.499 4.470 0.001 0.000 0.220 209 S C 0.709 175.303 174.600 -0.010 0.000 0.997 209 S CA 0.852 59.027 58.200 -0.041 0.000 0.919 209 S CB -0.174 63.016 63.200 -0.016 0.000 0.778 209 S HN 0.637 nan 8.310 nan 0.000 0.523 210 T N 3.304 117.859 114.554 0.003 0.000 2.744 210 T HA 0.680 5.030 4.350 0.001 0.000 0.291 210 T C 0.174 174.902 174.700 0.047 0.000 0.957 210 T CA -0.278 61.838 62.100 0.026 0.000 1.002 210 T CB 1.180 70.066 68.868 0.031 0.000 0.919 210 T HN 0.502 nan 8.240 nan 0.000 0.468 211 A N 2.422 125.275 122.820 0.055 0.000 2.462 211 A HA 0.556 4.877 4.320 0.001 0.000 0.243 211 A C 1.574 179.198 177.584 0.067 0.000 1.076 211 A CA 0.342 52.429 52.037 0.083 0.000 0.773 211 A CB -0.583 18.465 19.000 0.079 0.000 1.010 211 A HN 1.499 nan 8.150 nan 0.000 0.493 212 G N 1.490 110.330 108.800 0.065 0.000 2.217 212 G HA2 -0.182 3.778 3.960 0.001 0.000 0.246 212 G HA3 -0.182 3.778 3.960 0.001 0.000 0.246 212 G C -0.121 174.783 174.900 0.007 0.000 0.990 212 G CA 0.388 45.495 45.100 0.012 0.000 0.627 212 G HN 0.823 nan 8.290 nan 0.000 0.522 213 D N 2.272 122.706 120.400 0.057 0.000 2.210 213 D HA 0.531 5.172 4.640 0.001 0.000 0.249 213 D C -1.666 174.694 176.300 0.100 0.000 1.078 213 D CA -1.316 52.725 54.000 0.069 0.000 0.875 213 D CB 1.888 42.742 40.800 0.090 0.000 1.175 213 D HN 0.195 nan 8.370 nan 0.000 0.440 214 P HA 0.209 nan 4.420 nan 0.000 0.274 214 P C -1.075 176.169 177.300 -0.093 0.000 1.246 214 P CA -0.258 62.734 63.100 -0.180 0.000 0.795 214 P CB 0.611 32.150 31.700 -0.270 0.000 1.006 215 Y N -1.989 118.001 120.300 -0.518 0.000 2.689 215 Y HA 0.743 5.294 4.550 0.001 0.000 0.333 215 Y C -1.787 173.691 175.900 -0.703 0.000 1.208 215 Y CA -1.507 56.363 58.100 -0.384 0.000 1.055 215 Y CB 0.670 39.114 38.460 -0.028 0.000 1.304 215 Y HN 0.134 nan 8.280 nan 0.000 0.455 216 F N 1.229 121.259 119.950 0.132 0.000 2.591 216 F HA 0.742 5.269 4.527 0.001 0.000 0.309 216 F C -0.945 175.099 175.800 0.408 0.000 1.098 216 F CA -1.135 56.894 58.000 0.049 0.000 0.937 216 F CB 2.318 41.160 39.000 -0.264 0.000 1.250 216 F HN 0.398 nan 8.300 nan 0.000 0.447 217 I N 2.378 123.330 120.570 0.637 0.000 2.468 217 I HA 0.569 4.739 4.170 0.001 0.000 0.285 217 I C -0.336 175.990 176.117 0.348 0.000 1.039 217 I CA -0.860 60.753 61.300 0.522 0.000 1.074 217 I CB 1.660 39.947 38.000 0.480 0.000 1.228 217 I HN 0.761 nan 8.210 nan 0.000 0.436 218 A N 4.720 127.527 122.820 -0.022 0.000 2.371 218 A HA 0.276 4.596 4.320 0.001 0.000 0.257 218 A C 0.232 177.762 177.584 -0.090 0.000 1.089 218 A CA -0.307 51.351 52.037 -0.632 0.000 0.794 218 A CB 0.258 18.222 19.000 -1.727 0.000 1.029 218 A HN 0.751 nan 8.150 nan 0.000 0.488 219 N N 0.625 119.274 118.700 -0.085 0.000 2.374 219 N HA 0.244 4.984 4.740 0.001 0.000 0.269 219 N C 1.220 176.728 175.510 -0.004 0.000 1.310 219 N CA 1.929 55.026 53.050 0.078 0.000 0.877 219 N CB -0.002 38.540 38.487 0.091 0.000 1.096 219 N HN 1.410 nan 8.380 nan 0.000 0.484 220 G N 2.722 111.539 108.800 0.028 0.000 2.195 220 G HA2 -0.275 3.685 3.960 0.001 0.000 0.246 220 G HA3 -0.275 3.685 3.960 0.001 0.000 0.246 220 G C 0.609 175.368 174.900 -0.235 0.000 0.984 220 G CA 0.285 45.296 45.100 -0.148 0.000 0.633 220 G HN 0.646 nan 8.290 nan 0.000 0.525 221 W N 1.277 122.562 121.300 -0.024 0.000 3.278 221 W HA 0.531 5.191 4.660 0.001 0.000 0.308 221 W C 1.696 178.234 176.519 0.032 0.000 1.253 221 W CA 0.070 57.391 57.345 -0.040 0.000 1.759 221 W CB 0.479 29.863 29.460 -0.125 0.000 1.093 221 W HN 0.501 nan 8.180 nan 0.000 0.648 222 G N 1.166 110.134 108.800 0.280 0.000 2.543 222 G HA2 0.396 4.356 3.960 0.001 0.000 0.290 222 G HA3 0.396 4.356 3.960 0.001 0.000 0.290 222 G C -2.380 172.617 174.900 0.161 0.000 1.310 222 G CA -1.156 44.104 45.100 0.266 0.000 1.025 222 G HN -0.340 nan 8.290 nan 0.000 0.502 223 P HA 0.237 nan 4.420 nan 0.000 0.268 223 P C -0.909 176.385 177.300 -0.010 0.000 1.205 223 P CA 0.224 63.342 63.100 0.031 0.000 0.771 223 P CB 0.999 32.757 31.700 0.096 0.000 0.858 224 K N 1.890 122.160 120.400 -0.217 0.000 2.477 224 K HA 0.556 4.877 4.320 0.001 0.000 0.255 224 K C -1.137 175.210 176.600 -0.420 0.000 0.952 224 K CA -0.584 55.639 56.287 -0.106 0.000 0.826 224 K CB 1.900 34.438 32.500 0.063 0.000 1.331 224 K HN 0.344 nan 8.250 nan 0.000 0.437 225 Y N 0.971 121.350 120.300 0.132 0.000 2.406 225 Y HA 0.407 4.957 4.550 0.001 0.000 0.340 225 Y C -0.802 175.129 175.900 0.053 0.000 0.975 225 Y CA -1.044 57.122 58.100 0.109 0.000 1.056 225 Y CB 1.521 40.003 38.460 0.038 0.000 1.210 225 Y HN 0.340 nan 8.280 nan 0.000 0.448 226 L N 4.537 125.808 121.223 0.080 0.000 2.275 226 L HA 0.481 4.821 4.340 0.001 0.000 0.288 226 L C -0.620 176.223 176.870 -0.045 0.000 1.046 226 L CA -0.183 54.546 54.840 -0.185 0.000 0.805 226 L CB 0.648 42.256 42.059 -0.752 0.000 1.193 226 L HN 0.695 nan 8.230 nan 0.000 0.426 227 N N 2.060 120.757 118.700 -0.006 0.000 2.392 227 N HA 0.251 4.992 4.740 0.001 0.000 0.283 227 N C -0.282 175.254 175.510 0.043 0.000 1.003 227 N CA 0.122 53.186 53.050 0.024 0.000 0.892 227 N CB 1.756 40.269 38.487 0.043 0.000 1.193 227 N HN 0.697 nan 8.380 nan 0.000 0.487 228 S N 2.320 118.025 115.700 0.008 0.000 2.663 228 S HA 0.115 4.585 4.470 0.001 0.000 0.243 228 S C 0.869 175.349 174.600 -0.200 0.000 1.009 228 S CA -0.346 57.833 58.200 -0.035 0.000 0.988 228 S CB 0.235 63.472 63.200 0.062 0.000 0.896 228 S HN 0.616 nan 8.310 nan 0.000 0.502 229 Q N 0.212 119.857 119.800 -0.259 0.000 2.187 229 Q HA 0.085 4.425 4.340 0.001 0.000 0.199 229 Q C -0.520 174.974 176.000 -0.843 0.000 0.957 229 Q CA 0.977 56.425 55.803 -0.592 0.000 0.857 229 Q CB -0.036 28.252 28.738 -0.750 0.000 0.929 229 Q HN 0.793 nan 8.270 nan 0.000 0.453 230 Y N -0.212 120.024 120.300 -0.107 0.000 2.490 230 Y HA 0.436 4.986 4.550 0.001 0.000 0.346 230 Y C 0.554 176.338 175.900 -0.192 0.000 1.023 230 Y CA -0.210 57.797 58.100 -0.155 0.000 1.142 230 Y CB 0.916 39.313 38.460 -0.105 0.000 1.126 230 Y HN 0.192 nan 8.280 nan 0.000 0.647 231 G N 0.095 108.771 108.800 -0.207 0.000 2.698 231 G HA2 -0.284 3.677 3.960 0.001 0.000 0.233 231 G HA3 -0.284 3.677 3.960 0.001 0.000 0.233 231 G C -1.260 173.498 174.900 -0.236 0.000 1.352 231 G CA -0.861 44.088 45.100 -0.252 0.000 0.879 231 G HN 0.220 nan 8.290 nan 0.000 0.567 232 Y N 1.243 121.497 120.300 -0.078 0.000 2.330 232 Y HA 0.642 5.193 4.550 0.001 0.000 0.336 232 Y C 0.964 176.744 175.900 -0.199 0.000 1.036 232 Y CA -0.321 57.652 58.100 -0.210 0.000 1.125 232 Y CB 1.789 39.993 38.460 -0.427 0.000 1.194 232 Y HN 0.578 nan 8.280 nan 0.000 0.469 233 Q N 3.435 123.283 119.800 0.079 0.000 2.331 233 Q HA 0.605 4.945 4.340 0.001 0.000 0.272 233 Q C -1.388 174.639 176.000 0.045 0.000 1.062 233 Q CA -0.692 55.138 55.803 0.046 0.000 0.806 233 Q CB 2.972 31.733 28.738 0.038 0.000 1.312 233 Q HN 0.610 nan 8.270 nan 0.000 0.431 234 I N 2.216 122.828 120.570 0.069 0.000 2.362 234 I HA 0.353 4.524 4.170 0.001 0.000 0.289 234 I C -0.561 175.581 176.117 0.042 0.000 0.994 234 I CA -0.995 60.360 61.300 0.091 0.000 1.158 234 I CB 1.668 39.790 38.000 0.203 0.000 1.315 234 I HN 0.243 nan 8.210 nan 0.000 0.451 235 V N 5.714 125.663 119.914 0.058 0.000 2.407 235 V HA 0.531 4.651 4.120 0.001 0.000 0.278 235 V C 0.445 176.583 176.094 0.074 0.000 1.037 235 V CA -0.521 61.774 62.300 -0.008 0.000 0.900 235 V CB 1.429 33.225 31.823 -0.045 0.000 0.983 235 V HN 0.825 nan 8.190 nan 0.000 0.459 236 A N 7.631 130.415 122.820 -0.061 0.000 2.394 236 A HA 0.749 5.069 4.320 0.001 0.000 0.333 236 A C -2.650 174.811 177.584 -0.204 0.000 1.397 236 A CA -1.699 50.311 52.037 -0.044 0.000 0.884 236 A CB 0.369 19.339 19.000 -0.049 0.000 1.147 236 A HN 0.626 nan 8.150 nan 0.000 0.505 237 P HA 0.193 nan 4.420 nan 0.000 0.268 237 P C -0.054 177.313 177.300 0.113 0.000 1.205 237 P CA 0.126 63.203 63.100 -0.039 0.000 0.771 237 P CB 0.359 32.097 31.700 0.064 0.000 0.858 238 F N 0.912 120.817 119.950 -0.075 0.000 2.557 238 F HA 0.185 4.712 4.527 0.001 0.000 0.278 238 F C 0.637 176.475 175.800 0.064 0.000 1.051 238 F CA 0.306 58.207 58.000 -0.165 0.000 1.357 238 F CB 0.029 38.558 39.000 -0.786 0.000 1.104 238 F HN -0.025 nan 8.300 nan 0.000 0.654 239 V N 0.905 120.901 119.914 0.136 0.000 2.577 239 V HA 0.523 4.643 4.120 0.001 0.000 0.303 239 V C -0.063 175.945 176.094 -0.143 0.000 1.042 239 V CA -0.616 61.684 62.300 -0.001 0.000 0.872 239 V CB 1.637 33.285 31.823 -0.292 0.000 0.998 239 V HN 0.277 nan 8.190 nan 0.000 0.423 240 T N 1.252 115.739 114.554 -0.111 0.000 2.807 240 T HA 0.718 5.068 4.350 0.001 0.000 0.277 240 T C 1.266 175.880 174.700 -0.142 0.000 1.006 240 T CA 0.055 62.076 62.100 -0.132 0.000 1.006 240 T CB 1.942 70.767 68.868 -0.072 0.000 1.274 240 T HN 0.757 nan 8.240 nan 0.000 0.569 241 A N 0.423 123.180 122.820 -0.105 0.000 1.978 241 A HA -0.009 4.311 4.320 0.001 0.000 0.220 241 A C 2.310 179.877 177.584 -0.029 0.000 1.170 241 A CA 2.418 54.414 52.037 -0.069 0.000 0.636 241 A CB -1.899 17.077 19.000 -0.040 0.000 0.810 241 A HN 0.916 nan 8.150 nan 0.000 0.448 242 T N -0.200 114.342 114.554 -0.020 0.000 2.720 242 T HA -0.180 4.171 4.350 0.001 0.000 0.268 242 T C 2.052 176.777 174.700 0.041 0.000 1.037 242 T CA 2.039 64.143 62.100 0.006 0.000 1.144 242 T CB -0.203 68.662 68.868 -0.005 0.000 0.864 242 T HN 0.642 nan 8.240 nan 0.000 0.444 243 Q N 0.467 120.299 119.800 0.053 0.000 2.165 243 Q HA 0.389 4.730 4.340 0.001 0.000 0.197 243 Q C 2.519 178.649 176.000 0.217 0.000 0.952 243 Q CA 1.079 56.990 55.803 0.179 0.000 0.848 243 Q CB -0.458 28.449 28.738 0.282 0.000 0.931 243 Q HN 0.489 nan 8.270 nan 0.000 0.470 244 A N 0.254 123.072 122.820 -0.002 0.000 1.930 244 A HA -0.191 4.129 4.320 0.001 0.000 0.217 244 A C 0.824 178.479 177.584 0.119 0.000 1.175 244 A CA 1.140 53.149 52.037 -0.047 0.000 0.627 244 A CB -0.241 18.516 19.000 -0.405 0.000 0.815 244 A HN 0.421 nan 8.150 nan 0.000 0.443 245 Q N -1.091 118.754 119.800 0.074 0.000 1.932 245 Q HA -0.307 4.033 4.340 0.001 0.000 0.407 245 Q C 0.848 176.903 176.000 0.091 0.000 0.787 245 Q CA 1.585 57.437 55.803 0.082 0.000 0.852 245 Q CB -1.220 27.578 28.738 0.101 0.000 3.472 245 Q HN 0.844 nan 8.270 nan 0.000 0.793 246 D N 0.311 120.772 120.400 0.103 0.000 2.348 246 D HA -0.102 4.539 4.640 0.001 0.000 0.216 246 D C 1.570 177.947 176.300 0.128 0.000 0.970 246 D CA 1.716 55.775 54.000 0.098 0.000 0.889 246 D CB -0.467 40.381 40.800 0.080 0.000 0.912 246 D HN 0.664 nan 8.370 nan 0.000 0.524 247 T N -1.687 112.977 114.554 0.183 0.000 3.007 247 T HA -0.217 4.133 4.350 0.001 0.000 0.270 247 T C 0.981 175.858 174.700 0.295 0.000 1.107 247 T CA 0.666 62.914 62.100 0.246 0.000 1.118 247 T CB -0.656 68.428 68.868 0.361 0.000 0.889 247 T HN 0.150 nan 8.240 nan 0.000 0.506 248 N N 1.277 120.104 118.700 0.211 0.000 2.681 248 N HA -0.178 4.562 4.740 0.001 0.000 0.259 248 N C -0.677 174.974 175.510 0.235 0.000 1.066 248 N CA 1.015 54.159 53.050 0.157 0.000 0.717 248 N CB -1.987 36.580 38.487 0.134 0.000 0.885 248 N HN 0.980 nan 8.380 nan 0.000 0.547 249 Y N -2.370 117.922 120.300 -0.014 0.000 2.689 249 Y HA 0.766 5.316 4.550 0.001 0.000 0.333 249 Y C -0.511 175.336 175.900 -0.088 0.000 1.208 249 Y CA -0.445 57.627 58.100 -0.046 0.000 1.055 249 Y CB 0.537 38.966 38.460 -0.051 0.000 1.304 249 Y HN 0.197 nan 8.280 nan 0.000 0.455 250 T N 0.654 115.117 114.554 -0.152 0.000 2.916 250 T HA 0.783 5.134 4.350 0.001 0.000 0.292 250 T C -1.806 172.827 174.700 -0.112 0.000 1.055 250 T CA -0.688 61.261 62.100 -0.252 0.000 1.009 250 T CB 2.069 70.855 68.868 -0.137 0.000 1.118 250 T HN 1.095 nan 8.240 nan 0.000 0.497 251 L N 1.402 122.553 121.223 -0.121 0.000 2.482 251 L HA 0.820 5.160 4.340 0.001 0.000 0.263 251 L C -0.882 175.900 176.870 -0.146 0.000 0.957 251 L CA 0.201 54.999 54.840 -0.069 0.000 0.836 251 L CB 2.101 44.196 42.059 0.060 0.000 1.324 251 L HN 1.341 nan 8.230 nan 0.000 0.406 252 S N 0.575 116.108 115.700 -0.277 0.000 2.636 252 S HA 0.765 5.235 4.470 0.001 0.000 0.266 252 S C -0.778 173.405 174.600 -0.694 0.000 1.147 252 S CA -0.239 57.582 58.200 -0.631 0.000 0.815 252 S CB 1.246 64.245 63.200 -0.337 0.000 1.119 252 S HN 0.946 nan 8.310 nan 0.000 0.470 253 T N -0.620 113.450 114.554 -0.807 0.000 2.929 253 T HA 0.781 5.131 4.350 0.001 0.000 0.284 253 T C -0.353 174.166 174.700 -0.301 0.000 1.014 253 T CA -0.808 61.042 62.100 -0.417 0.000 1.051 253 T CB 0.514 69.224 68.868 -0.263 0.000 1.028 253 T HN 0.676 nan 8.240 nan 0.000 0.485 254 I N 2.034 122.441 120.570 -0.273 0.000 2.418 254 I HA 0.351 4.521 4.170 0.001 0.000 0.287 254 I C -0.087 175.890 176.117 -0.234 0.000 1.008 254 I CA -0.808 60.330 61.300 -0.270 0.000 1.104 254 I CB 2.040 39.792 38.000 -0.414 0.000 1.264 254 I HN 0.632 nan 8.210 nan 0.000 0.438 255 S N 7.248 122.852 115.700 -0.160 0.000 2.525 255 S HA 0.739 5.209 4.470 0.001 0.000 0.290 255 S C -0.362 174.142 174.600 -0.160 0.000 1.152 255 S CA -0.654 57.398 58.200 -0.246 0.000 1.072 255 S CB 1.487 64.622 63.200 -0.109 0.000 1.027 255 S HN 0.465 nan 8.310 nan 0.000 0.500 256 M N 2.258 121.710 119.600 -0.246 0.000 2.393 256 M HA 0.386 4.866 4.480 0.001 0.000 0.299 256 M C 0.031 176.334 176.300 0.005 0.000 1.103 256 M CA -0.559 54.696 55.300 -0.075 0.000 0.910 256 M CB 2.351 34.927 32.600 -0.041 0.000 1.659 256 M HN 0.721 nan 8.290 nan 0.000 0.445 257 S N 0.442 116.061 115.700 -0.135 0.000 2.686 257 S HA 0.619 5.089 4.470 0.001 0.000 0.270 257 S C 0.291 174.959 174.600 0.113 0.000 1.194 257 S CA -0.533 57.589 58.200 -0.131 0.000 0.990 257 S CB 0.813 63.595 63.200 -0.696 0.000 1.029 257 S HN 0.759 nan 8.310 nan 0.000 0.560 258 T N -0.950 113.767 114.554 0.271 0.000 2.766 258 T HA 0.348 4.698 4.350 0.001 0.000 0.295 258 T C 0.048 174.798 174.700 0.084 0.000 1.024 258 T CA -0.532 61.699 62.100 0.218 0.000 1.018 258 T CB -0.176 68.868 68.868 0.293 0.000 1.002 258 T HN 0.613 nan 8.240 nan 0.000 0.532 259 T N 3.951 118.481 114.554 -0.040 0.000 2.729 259 T HA 0.431 4.782 4.350 0.001 0.000 0.296 259 T C -1.760 172.731 174.700 -0.349 0.000 0.928 259 T CA -0.746 61.231 62.100 -0.205 0.000 1.045 259 T CB 0.573 69.318 68.868 -0.205 0.000 0.902 259 T HN 0.602 nan 8.240 nan 0.000 0.500 260 P HA 0.286 nan 4.420 nan 0.000 0.282 260 P C 0.003 176.973 177.300 -0.549 0.000 1.287 260 P CA -0.648 61.928 63.100 -0.874 0.000 0.792 260 P CB 0.638 31.155 31.700 -1.972 0.000 1.163 261 S N -0.149 115.267 115.700 -0.474 0.000 2.593 261 S HA 0.079 4.550 4.470 0.001 0.000 0.300 261 S C 1.026 175.459 174.600 -0.279 0.000 1.267 261 S CA 1.435 59.460 58.200 -0.292 0.000 1.065 261 S CB -1.263 61.810 63.200 -0.212 0.000 0.807 261 S HN 0.946 nan 8.310 nan 0.000 0.499 262 T N 0.052 114.481 114.554 -0.207 0.000 7.776 262 T HA -0.212 4.138 4.350 0.001 0.000 0.302 262 T C 0.070 174.661 174.700 -0.182 0.000 2.093 262 T CA 0.915 62.911 62.100 -0.174 0.000 3.360 262 T CB -2.373 66.403 68.868 -0.153 0.000 1.793 262 T HN 0.701 nan 8.240 nan 0.000 1.076 263 V N 2.500 122.278 119.914 -0.225 0.000 2.432 263 V HA 0.590 4.711 4.120 0.001 0.000 0.275 263 V C 0.801 176.784 176.094 -0.186 0.000 1.043 263 V CA -0.083 62.097 62.300 -0.199 0.000 0.925 263 V CB 1.543 33.220 31.823 -0.243 0.000 0.985 263 V HN 0.563 nan 8.190 nan 0.000 0.466 264 T N 4.231 118.692 114.554 -0.154 0.000 2.829 264 T HA 0.382 4.732 4.350 0.001 0.000 0.282 264 T C 0.012 174.583 174.700 -0.215 0.000 0.990 264 T CA -0.364 61.626 62.100 -0.184 0.000 1.028 264 T CB 1.554 70.322 68.868 -0.167 0.000 0.951 264 T HN 0.381 nan 8.240 nan 0.000 0.460 265 V N 7.275 127.031 119.914 -0.263 0.000 2.493 265 V HA 0.119 4.239 4.120 0.001 0.000 0.292 265 V C -1.381 174.481 176.094 -0.387 0.000 1.016 265 V CA -0.987 61.130 62.300 -0.305 0.000 1.097 265 V CB -0.277 31.383 31.823 -0.272 0.000 0.947 265 V HN 0.743 nan 8.190 nan 0.000 0.479 266 P HA 0.257 nan 4.420 nan 0.000 0.276 266 P C -0.416 176.396 177.300 -0.813 0.000 1.244 266 P CA -0.344 62.237 63.100 -0.864 0.000 0.801 266 P CB 0.798 31.526 31.700 -1.619 0.000 1.006 267 T N 1.611 115.695 114.554 -0.782 0.000 2.829 267 T HA 0.372 4.722 4.350 0.001 0.000 0.282 267 T C -0.681 173.516 174.700 -0.838 0.000 0.990 267 T CA 0.004 61.737 62.100 -0.611 0.000 1.028 267 T CB 0.381 69.032 68.868 -0.362 0.000 0.951 267 T HN 0.344 nan 8.240 nan 0.000 0.460 268 W N 1.077 122.005 121.300 -0.620 0.000 2.719 268 W HA 0.673 5.333 4.660 0.001 0.000 0.352 268 W C 0.296 176.475 176.519 -0.566 0.000 1.085 268 W CA -0.688 56.217 57.345 -0.732 0.000 1.187 268 W CB 1.712 30.550 29.460 -1.036 0.000 1.417 268 W HN 0.513 nan 8.180 nan 0.000 0.557 269 S N 1.726 117.251 115.700 -0.292 0.000 2.562 269 S HA 0.728 5.198 4.470 0.001 0.000 0.274 269 S C -1.728 172.657 174.600 -0.359 0.000 1.160 269 S CA -0.604 57.543 58.200 -0.088 0.000 0.933 269 S CB 0.254 63.422 63.200 -0.053 0.000 1.100 269 S HN 0.267 nan 8.310 nan 0.000 0.468 270 F N 3.655 123.772 119.950 0.279 0.000 2.599 270 F HA 0.548 5.075 4.527 0.001 0.000 0.311 270 F C -1.572 174.319 175.800 0.152 0.000 1.076 270 F CA -1.704 56.421 58.000 0.207 0.000 0.937 270 F CB 1.792 40.929 39.000 0.228 0.000 1.282 270 F HN 0.340 nan 8.300 nan 0.000 0.460 271 P HA 0.058 nan 4.420 nan 0.000 0.220 271 P C 0.498 177.905 177.300 0.178 0.000 1.152 271 P CA 0.791 64.011 63.100 0.200 0.000 0.812 271 P CB 0.234 32.033 31.700 0.165 0.000 0.792 272 G N -0.065 108.850 108.800 0.192 0.000 2.425 272 G HA2 0.495 4.455 3.960 0.001 0.000 0.302 272 G HA3 0.495 4.455 3.960 0.001 0.000 0.302 272 G C -0.258 174.716 174.900 0.123 0.000 1.159 272 G CA -0.081 45.109 45.100 0.150 0.000 0.865 272 G HN 0.305 nan 8.290 nan 0.000 0.515 273 A N -0.484 122.386 122.820 0.084 0.000 2.507 273 A HA 0.455 4.776 4.320 0.001 0.000 0.235 273 A C 0.895 178.513 177.584 0.058 0.000 1.070 273 A CA 0.652 52.674 52.037 -0.024 0.000 0.768 273 A CB -0.585 18.420 19.000 0.007 0.000 1.011 273 A HN 1.980 nan 8.150 nan 0.000 0.502 274 C N -0.918 118.270 119.300 -0.187 0.000 3.236 274 C HA 1.019 5.479 4.460 0.001 0.000 0.312 274 C C -0.151 174.629 174.990 -0.349 0.000 1.374 274 C CA -0.088 58.781 59.018 -0.248 0.000 1.455 274 C CB 0.982 28.532 27.740 -0.316 0.000 1.834 274 C HN 2.191 nan 8.230 nan 0.000 0.460 275 A N 0.569 123.100 122.820 -0.481 0.000 2.612 275 A HA 0.970 5.290 4.320 0.001 0.000 0.293 275 A C -1.216 176.169 177.584 -0.333 0.000 1.075 275 A CA -0.411 51.417 52.037 -0.349 0.000 0.680 275 A CB 1.190 20.162 19.000 -0.047 0.000 1.279 275 A HN 2.191 nan 8.150 nan 0.000 0.411 276 F N -0.905 118.868 119.950 -0.296 0.000 2.613 276 F HA 0.802 5.329 4.527 0.001 0.000 0.310 276 F C -0.764 174.898 175.800 -0.230 0.000 1.085 276 F CA -0.715 57.138 58.000 -0.245 0.000 0.945 276 F CB 1.847 40.766 39.000 -0.135 0.000 1.298 276 F HN 0.660 nan 8.300 nan 0.000 0.455 277 Q N 2.668 122.459 119.800 -0.014 0.000 2.333 277 Q HA 0.589 4.929 4.340 0.001 0.000 0.268 277 Q C -1.481 174.516 176.000 -0.004 0.000 1.007 277 Q CA -0.973 54.761 55.803 -0.114 0.000 0.810 277 Q CB 2.247 30.866 28.738 -0.198 0.000 1.264 277 Q HN 0.819 nan 8.270 nan 0.000 0.452 278 V N 4.785 124.702 119.914 0.004 0.000 2.585 278 V HA -0.068 4.053 4.120 0.001 0.000 0.296 278 V C 0.761 176.825 176.094 -0.049 0.000 1.035 278 V CA 0.337 62.642 62.300 0.008 0.000 1.084 278 V CB 1.212 33.041 31.823 0.011 0.000 0.953 278 V HN 0.892 nan 8.190 nan 0.000 0.483 279 Q N 2.805 122.605 119.800 0.000 0.000 2.304 279 Q HA 0.225 4.566 4.340 0.001 0.000 0.204 279 Q C 0.672 176.717 176.000 0.076 0.000 0.936 279 Q CA 0.600 56.439 55.803 0.059 0.000 0.878 279 Q CB 0.712 29.544 28.738 0.157 0.000 0.983 279 Q HN 0.882 nan 8.270 nan 0.000 0.516 280 E N -1.107 119.141 120.200 0.080 0.000 2.331 280 E HA 0.468 4.818 4.350 0.001 0.000 0.275 280 E C -0.546 176.107 176.600 0.088 0.000 0.895 280 E CA 0.020 56.492 56.400 0.119 0.000 0.753 280 E CB 1.550 31.384 29.700 0.222 0.000 1.216 280 E HN 0.214 nan 8.360 nan 0.000 0.434 281 G N 2.855 111.714 108.800 0.098 0.000 2.472 281 G HA2 -0.130 3.831 3.960 0.001 0.000 0.205 281 G HA3 -0.130 3.831 3.960 0.001 0.000 0.205 281 G C -1.128 173.796 174.900 0.041 0.000 1.270 281 G CA -0.549 44.601 45.100 0.083 0.000 0.974 281 G HN 0.571 nan 8.290 nan 0.000 0.542 282 R N -0.952 119.560 120.500 0.022 0.000 2.518 282 R HA 0.564 4.905 4.340 0.001 0.000 0.296 282 R C -1.267 175.016 176.300 -0.029 0.000 1.080 282 R CA -0.682 55.418 56.100 0.001 0.000 0.922 282 R CB 2.326 32.626 30.300 -0.000 0.000 1.184 282 R HN 0.529 nan 8.270 nan 0.000 0.445 283 V N 3.694 123.590 119.914 -0.030 0.000 2.531 283 V HA 0.351 4.471 4.120 0.001 0.000 0.301 283 V C -0.089 175.951 176.094 -0.089 0.000 1.034 283 V CA -0.890 61.377 62.300 -0.055 0.000 0.865 283 V CB 2.266 34.097 31.823 0.015 0.000 0.995 283 V HN 0.425 nan 8.190 nan 0.000 0.424 284 V N 5.547 125.270 119.914 -0.319 0.000 2.465 284 V HA 0.497 4.618 4.120 0.001 0.000 0.279 284 V C -0.021 176.003 176.094 -0.116 0.000 1.045 284 V CA -0.379 61.716 62.300 -0.341 0.000 0.938 284 V CB 1.730 33.076 31.823 -0.795 0.000 0.986 284 V HN 0.600 nan 8.190 nan 0.000 0.467 285 V N 5.261 125.212 119.914 0.062 0.000 2.680 285 V HA 0.595 4.715 4.120 0.001 0.000 0.309 285 V C -0.577 175.616 176.094 0.165 0.000 1.052 285 V CA -0.330 62.096 62.300 0.211 0.000 0.908 285 V CB 1.952 33.930 31.823 0.258 0.000 1.001 285 V HN 1.008 nan 8.190 nan 0.000 0.431 286 Q N 5.396 125.335 119.800 0.232 0.000 2.290 286 Q HA 0.638 4.979 4.340 0.001 0.000 0.269 286 Q C -1.847 174.303 176.000 0.249 0.000 1.016 286 Q CA -0.512 55.414 55.803 0.205 0.000 0.754 286 Q CB 1.827 30.678 28.738 0.188 0.000 1.247 286 Q HN 0.786 nan 8.270 nan 0.000 0.451 287 I N 3.742 124.441 120.570 0.216 0.000 2.466 287 I HA 0.557 4.728 4.170 0.001 0.000 0.289 287 I C 0.872 177.152 176.117 0.272 0.000 1.026 287 I CA -0.388 61.046 61.300 0.223 0.000 1.078 287 I CB 1.760 39.805 38.000 0.075 0.000 1.249 287 I HN 0.964 nan 8.210 nan 0.000 0.429 288 G N 5.296 114.246 108.800 0.250 0.000 2.634 288 G HA2 -0.293 3.668 3.960 0.001 0.000 0.309 288 G HA3 -0.293 3.668 3.960 0.001 0.000 0.309 288 G C 0.387 175.407 174.900 0.200 0.000 1.265 288 G CA 0.544 45.783 45.100 0.233 0.000 0.998 288 G HN 0.654 nan 8.290 nan 0.000 0.551 289 D N 0.330 120.831 120.400 0.168 0.000 2.328 289 D HA 0.254 4.894 4.640 0.001 0.000 0.221 289 D C 0.417 176.721 176.300 0.006 0.000 1.072 289 D CA 0.254 54.279 54.000 0.042 0.000 0.850 289 D CB 0.027 40.796 40.800 -0.052 0.000 0.922 289 D HN 0.307 nan 8.370 nan 0.000 0.516 290 Y N 0.954 121.295 120.300 0.069 0.000 2.316 290 Y HA 0.403 4.954 4.550 0.001 0.000 0.324 290 Y C 1.005 176.943 175.900 0.064 0.000 1.267 290 Y CA -1.068 57.072 58.100 0.067 0.000 1.311 290 Y CB 0.681 39.186 38.460 0.074 0.000 1.267 290 Y HN -0.181 nan 8.280 nan 0.000 0.516 291 A N 1.750 124.705 122.820 0.225 0.000 2.511 291 A HA 0.475 4.796 4.320 0.001 0.000 0.242 291 A C 0.238 177.913 177.584 0.152 0.000 1.069 291 A CA -0.182 51.946 52.037 0.152 0.000 0.763 291 A CB -0.578 18.493 19.000 0.118 0.000 1.001 291 A HN 0.883 nan 8.150 nan 0.000 0.498 292 A N 2.620 125.515 122.820 0.124 0.000 2.531 292 A HA 0.496 4.817 4.320 0.001 0.000 0.236 292 A C 0.611 178.243 177.584 0.080 0.000 1.062 292 A CA 0.740 52.843 52.037 0.110 0.000 0.760 292 A CB -0.149 18.922 19.000 0.118 0.000 0.995 292 A HN 0.923 nan 8.150 nan 0.000 0.501 293 T N 1.638 116.225 114.554 0.055 0.000 2.886 293 T HA 0.384 4.735 4.350 0.001 0.000 0.292 293 T C -0.640 174.061 174.700 0.001 0.000 1.012 293 T CA -0.452 61.666 62.100 0.030 0.000 0.982 293 T CB 1.361 70.242 68.868 0.021 0.000 1.018 293 T HN 0.748 nan 8.240 nan 0.000 0.451 294 E N 2.633 122.829 120.200 -0.006 0.000 2.200 294 E HA 0.469 4.819 4.350 0.001 0.000 0.283 294 E C -1.124 175.469 176.600 -0.012 0.000 1.015 294 E CA -0.613 55.772 56.400 -0.026 0.000 0.819 294 E CB 0.593 30.280 29.700 -0.021 0.000 1.081 294 E HN 0.294 nan 8.360 nan 0.000 0.397 295 L N 3.238 124.457 121.223 -0.007 0.000 2.325 295 L HA 0.575 4.916 4.340 0.001 0.000 0.278 295 L C 0.610 177.479 176.870 -0.002 0.000 1.023 295 L CA -0.067 54.769 54.840 -0.008 0.000 0.811 295 L CB 1.920 43.983 42.059 0.007 0.000 1.249 295 L HN 0.660 nan 8.230 nan 0.000 0.431 296 G N -0.262 108.531 108.800 -0.012 0.000 3.209 296 G HA2 0.527 4.488 3.960 0.001 0.000 0.236 296 G HA3 0.527 4.488 3.960 0.001 0.000 0.236 296 G C -0.861 174.015 174.900 -0.040 0.000 1.329 296 G CA -0.368 44.730 45.100 -0.004 0.000 1.015 296 G HN 0.606 nan 8.290 nan 0.000 0.571 297 S N -1.042 114.642 115.700 -0.027 0.000 2.537 297 S HA 0.405 4.875 4.470 0.001 0.000 0.286 297 S C 1.409 175.820 174.600 -0.316 0.000 1.299 297 S CA 0.732 58.875 58.200 -0.095 0.000 1.067 297 S CB 0.779 63.971 63.200 -0.014 0.000 0.864 297 S HN 2.483 nan 8.310 nan 0.000 0.494 298 G N 1.974 110.466 108.800 -0.514 0.000 2.212 298 G HA2 -0.238 3.723 3.960 0.001 0.000 0.266 298 G HA3 -0.238 3.723 3.960 0.001 0.000 0.266 298 G C -0.254 174.251 174.900 -0.658 0.000 0.978 298 G CA 0.260 44.736 45.100 -1.040 0.000 0.632 298 G HN 0.786 nan 8.290 nan 0.000 0.537 299 D N 0.136 120.321 120.400 -0.358 0.000 2.399 299 D HA 0.479 5.120 4.640 0.001 0.000 0.241 299 D C 0.420 176.518 176.300 -0.337 0.000 1.133 299 D CA 0.195 54.032 54.000 -0.273 0.000 0.890 299 D CB 1.781 42.492 40.800 -0.148 0.000 1.201 299 D HN 0.203 nan 8.370 nan 0.000 0.432 300 V N 1.014 120.706 119.914 -0.370 0.000 2.540 300 V HA 0.656 4.776 4.120 0.001 0.000 0.302 300 V C -0.014 175.796 176.094 -0.475 0.000 1.035 300 V CA -0.869 61.176 62.300 -0.425 0.000 0.873 300 V CB 1.673 33.273 31.823 -0.372 0.000 0.992 300 V HN 0.682 nan 8.190 nan 0.000 0.428 301 A N 4.504 126.868 122.820 -0.760 0.000 2.330 301 A HA 0.893 5.213 4.320 0.001 0.000 0.327 301 A C -1.293 175.874 177.584 -0.696 0.000 1.155 301 A CA -0.424 51.138 52.037 -0.792 0.000 0.803 301 A CB 1.111 19.431 19.000 -1.133 0.000 1.208 301 A HN 0.825 nan 8.150 nan 0.000 0.477 302 F N 2.315 121.773 119.950 -0.821 0.000 2.493 302 F HA 0.740 5.267 4.527 0.001 0.000 0.329 302 F C -1.231 174.269 175.800 -0.500 0.000 1.126 302 F CA -0.974 56.600 58.000 -0.709 0.000 0.937 302 F CB 1.429 39.785 39.000 -1.072 0.000 1.146 302 F HN 0.357 nan 8.300 nan 0.000 0.442 303 I N 8.070 127.873 120.570 -1.279 0.000 2.411 303 I HA 0.382 4.553 4.170 0.001 0.000 0.284 303 I C -2.398 173.134 176.117 -0.975 0.000 1.012 303 I CA -2.129 58.633 61.300 -0.897 0.000 1.119 303 I CB 1.551 39.070 38.000 -0.801 0.000 1.261 303 I HN 0.431 nan 8.210 nan 0.000 0.448 304 P HA 0.071 nan 4.420 nan 0.000 0.267 304 P C 0.380 177.620 177.300 -0.100 0.000 1.200 304 P CA -0.197 62.761 63.100 -0.237 0.000 0.772 304 P CB 0.521 32.249 31.700 0.046 0.000 0.855 305 G N 1.653 110.446 108.800 -0.012 0.000 2.265 305 G HA2 0.278 4.238 3.960 0.001 0.000 0.240 305 G HA3 0.278 4.238 3.960 0.001 0.000 0.240 305 G C 1.080 176.042 174.900 0.102 0.000 1.270 305 G CA 0.352 45.499 45.100 0.078 0.000 0.901 305 G HN 0.892 nan 8.290 nan 0.000 0.507 306 G N 0.273 109.155 108.800 0.137 0.000 2.179 306 G HA2 -0.201 3.759 3.960 0.001 0.000 0.260 306 G HA3 -0.201 3.759 3.960 0.001 0.000 0.260 306 G C 0.304 175.278 174.900 0.123 0.000 0.977 306 G CA 0.332 45.504 45.100 0.121 0.000 0.641 306 G HN 1.286 nan 8.290 nan 0.000 0.533 307 V N 1.418 121.420 119.914 0.146 0.000 2.439 307 V HA 0.395 4.516 4.120 0.001 0.000 0.282 307 V C 0.696 176.945 176.094 0.258 0.000 1.039 307 V CA -0.783 61.615 62.300 0.164 0.000 0.913 307 V CB 1.646 33.550 31.823 0.134 0.000 0.983 307 V HN 0.386 nan 8.190 nan 0.000 0.460 308 E N 4.257 124.579 120.200 0.203 0.000 2.373 308 E HA 0.427 4.777 4.350 0.001 0.000 0.267 308 E C -0.957 175.846 176.600 0.339 0.000 1.032 308 E CA 0.077 56.595 56.400 0.196 0.000 0.889 308 E CB 0.890 30.631 29.700 0.069 0.000 0.984 308 E HN 0.563 nan 8.360 nan 0.000 0.425 309 F N -0.619 119.421 119.950 0.150 0.000 2.645 309 F HA 0.621 5.148 4.527 0.001 0.000 0.310 309 F C -1.141 174.807 175.800 0.248 0.000 1.102 309 F CA -1.272 56.846 58.000 0.197 0.000 0.952 309 F CB 1.286 40.422 39.000 0.226 0.000 1.326 309 F HN 0.081 nan 8.300 nan 0.000 0.456 310 K N 1.707 122.299 120.400 0.319 0.000 2.426 310 K HA 0.600 4.921 4.320 0.001 0.000 0.251 310 K C -1.973 174.881 176.600 0.424 0.000 0.941 310 K CA -0.967 55.440 56.287 0.200 0.000 0.808 310 K CB 2.890 35.440 32.500 0.083 0.000 1.265 310 K HN 0.823 nan 8.250 nan 0.000 0.432 311 Y N -0.361 120.108 120.300 0.283 0.000 2.562 311 Y HA 0.689 5.239 4.550 0.001 0.000 0.345 311 Y C -1.366 174.658 175.900 0.206 0.000 1.045 311 Y CA -1.393 56.829 58.100 0.203 0.000 1.028 311 Y CB 1.121 39.675 38.460 0.155 0.000 1.297 311 Y HN 0.653 nan 8.280 nan 0.000 0.463 312 Y N -0.842 119.490 120.300 0.053 0.000 2.656 312 Y HA 0.701 5.251 4.550 0.001 0.000 0.334 312 Y C -1.266 174.666 175.900 0.054 0.000 1.179 312 Y CA -1.554 56.520 58.100 -0.043 0.000 1.050 312 Y CB 1.297 39.698 38.460 -0.099 0.000 1.308 312 Y HN 0.777 nan 8.280 nan 0.000 0.456 313 S N 1.379 117.183 115.700 0.174 0.000 2.452 313 S HA 0.246 4.717 4.470 0.001 0.000 0.284 313 S C 0.459 175.156 174.600 0.160 0.000 1.171 313 S CA -0.428 57.823 58.200 0.086 0.000 1.064 313 S CB 0.707 63.954 63.200 0.078 0.000 0.967 313 S HN 0.766 nan 8.310 nan 0.000 0.484 314 E N 3.155 123.386 120.200 0.051 0.000 2.112 314 E HA 0.124 4.474 4.350 0.001 0.000 0.190 314 E C 1.009 177.591 176.600 -0.030 0.000 0.979 314 E CA 0.466 56.903 56.400 0.063 0.000 0.814 314 E CB -0.213 29.496 29.700 0.015 0.000 0.762 314 E HN 0.767 nan 8.360 nan 0.000 0.460 315 A N 0.151 122.964 122.820 -0.011 0.000 2.425 315 A HA 0.057 4.377 4.320 0.001 0.000 0.242 315 A C 0.417 178.040 177.584 0.064 0.000 1.077 315 A CA -0.243 51.784 52.037 -0.017 0.000 0.781 315 A CB -0.013 19.034 19.000 0.079 0.000 1.020 315 A HN 0.097 nan 8.150 nan 0.000 0.494 316 Y N -0.091 120.343 120.300 0.223 0.000 2.315 316 Y HA -0.012 4.538 4.550 0.001 0.000 0.288 316 Y C 0.534 176.704 175.900 0.450 0.000 1.154 316 Y CA 1.778 60.056 58.100 0.297 0.000 1.229 316 Y CB -0.320 38.291 38.460 0.250 0.000 0.980 316 Y HN 0.518 nan 8.280 nan 0.000 0.540 317 F N -0.680 119.478 119.950 0.348 0.000 2.588 317 F HA 0.585 5.112 4.527 0.001 0.000 0.318 317 F C -0.813 175.106 175.800 0.198 0.000 1.155 317 F CA -0.987 57.206 58.000 0.322 0.000 0.967 317 F CB 1.213 40.358 39.000 0.242 0.000 1.236 317 F HN -0.398 nan 8.300 nan 0.000 0.455 318 S N 5.093 120.580 115.700 -0.355 0.000 2.568 318 S HA 0.625 5.095 4.470 0.001 0.000 0.293 318 S C -1.503 172.743 174.600 -0.590 0.000 1.089 318 S CA -0.954 57.068 58.200 -0.297 0.000 0.945 318 S CB 2.158 65.281 63.200 -0.128 0.000 1.077 318 S HN 0.671 nan 8.310 nan 0.000 0.485 319 K N 1.575 121.801 120.400 -0.290 0.000 2.482 319 K HA 0.679 4.999 4.320 0.001 0.000 0.251 319 K C -1.341 175.187 176.600 -0.121 0.000 0.936 319 K CA -0.694 55.462 56.287 -0.218 0.000 0.791 319 K CB 1.479 33.965 32.500 -0.023 0.000 1.213 319 K HN 0.552 nan 8.250 nan 0.000 0.428 320 V N 1.690 121.501 119.914 -0.171 0.000 2.914 320 V HA 0.617 4.737 4.120 0.001 0.000 0.314 320 V C -1.135 174.869 176.094 -0.150 0.000 1.084 320 V CA -1.187 61.030 62.300 -0.138 0.000 0.963 320 V CB 1.600 33.287 31.823 -0.226 0.000 1.025 320 V HN 0.749 nan 8.190 nan 0.000 0.432 321 L N 4.181 125.314 121.223 -0.151 0.000 2.290 321 L HA 0.683 5.023 4.340 0.001 0.000 0.284 321 L C -0.840 175.963 176.870 -0.112 0.000 1.078 321 L CA -0.006 54.685 54.840 -0.248 0.000 0.815 321 L CB 0.794 42.583 42.059 -0.450 0.000 1.162 321 L HN 0.807 nan 8.230 nan 0.000 0.435 322 F N 5.803 125.575 119.950 -0.297 0.000 2.529 322 F HA 0.690 5.217 4.527 0.001 0.000 0.320 322 F C -1.288 174.337 175.800 -0.291 0.000 1.118 322 F CA -0.662 57.176 58.000 -0.270 0.000 0.915 322 F CB 1.762 40.564 39.000 -0.330 0.000 1.161 322 F HN 0.339 nan 8.300 nan 0.000 0.445 323 V N 5.143 124.322 119.914 -1.225 0.000 2.789 323 V HA 0.820 4.940 4.120 0.001 0.000 0.311 323 V C -1.469 173.845 176.094 -1.300 0.000 1.073 323 V CA -0.126 61.553 62.300 -1.035 0.000 0.921 323 V CB 2.055 33.316 31.823 -0.937 0.000 1.009 323 V HN 0.935 nan 8.190 nan 0.000 0.426 324 S N 3.987 119.265 115.700 -0.703 0.000 2.540 324 S HA 0.591 5.061 4.470 0.001 0.000 0.275 324 S C -0.784 173.809 174.600 -0.011 0.000 1.123 324 S CA -0.120 57.867 58.200 -0.355 0.000 0.907 324 S CB 1.916 65.012 63.200 -0.173 0.000 1.081 324 S HN 1.322 nan 8.310 nan 0.000 0.476 325 S N 2.997 118.799 115.700 0.168 0.000 2.513 325 S HA 0.747 5.218 4.470 0.001 0.000 0.276 325 S C 0.495 175.181 174.600 0.144 0.000 1.254 325 S CA 0.886 59.223 58.200 0.229 0.000 1.053 325 S CB -0.164 63.201 63.200 0.275 0.000 0.958 325 S HN 2.158 nan 8.310 nan 0.000 0.491 326 G N 2.741 111.622 108.800 0.134 0.000 2.541 326 G HA2 -0.127 3.834 3.960 0.001 0.000 0.686 326 G HA3 -0.127 3.834 3.960 0.001 0.000 0.686 326 G C 0.316 175.246 174.900 0.050 0.000 1.286 326 G CA -0.052 45.105 45.100 0.095 0.000 0.894 326 G HN 1.556 nan 8.290 nan 0.000 0.575 327 S N -1.568 114.153 115.700 0.035 0.000 2.535 327 S HA 0.320 4.790 4.470 0.001 0.000 0.214 327 S C 0.471 175.058 174.600 -0.022 0.000 0.980 327 S CA 1.070 59.267 58.200 -0.005 0.000 0.907 327 S CB 0.525 63.727 63.200 0.003 0.000 0.790 327 S HN 0.553 nan 8.310 nan 0.000 0.510 328 D N 1.599 121.998 120.400 -0.002 0.000 2.908 328 D HA 0.303 4.943 4.640 0.001 0.000 0.361 328 D C 0.602 176.845 176.300 -0.095 0.000 1.416 328 D CA -0.105 53.890 54.000 -0.008 0.000 0.796 328 D CB 0.795 41.639 40.800 0.074 0.000 1.185 328 D HN 0.426 nan 8.370 nan 0.000 0.451 329 G N 0.397 109.042 108.800 -0.258 0.000 2.516 329 G HA2 0.151 4.112 3.960 0.001 0.000 0.276 329 G HA3 0.151 4.112 3.960 0.001 0.000 0.276 329 G C 1.172 175.448 174.900 -1.039 0.000 1.390 329 G CA -0.434 44.231 45.100 -0.726 0.000 1.050 329 G HN 0.186 nan 8.290 nan 0.000 0.519 330 L N 0.135 120.594 121.223 -1.274 0.000 2.012 330 L HA -0.113 4.228 4.340 0.001 0.000 0.210 330 L C 2.589 178.982 176.870 -0.796 0.000 1.073 330 L CA 3.020 57.201 54.840 -1.097 0.000 0.748 330 L CB -0.661 40.842 42.059 -0.926 0.000 0.891 330 L HN 0.702 nan 8.230 nan 0.000 0.431 331 D N -1.357 118.577 120.400 -0.777 0.000 2.117 331 D HA -0.289 4.352 4.640 0.001 0.000 0.197 331 D C 2.036 178.128 176.300 -0.347 0.000 0.987 331 D CA 1.529 55.192 54.000 -0.561 0.000 0.829 331 D CB -0.625 39.914 40.800 -0.435 0.000 0.961 331 D HN 0.466 nan 8.370 nan 0.000 0.460 332 Q N 0.513 120.146 119.800 -0.280 0.000 2.167 332 Q HA -0.111 4.229 4.340 0.001 0.000 0.202 332 Q C 1.925 177.822 176.000 -0.172 0.000 0.970 332 Q CA 1.277 56.951 55.803 -0.215 0.000 0.855 332 Q CB -0.522 28.120 28.738 -0.160 0.000 0.911 332 Q HN 0.335 nan 8.270 nan 0.000 0.438 333 N N -0.231 118.365 118.700 -0.173 0.000 2.084 333 N HA -0.146 4.595 4.740 0.001 0.000 0.190 333 N C 1.668 177.163 175.510 -0.025 0.000 1.030 333 N CA 1.389 54.423 53.050 -0.028 0.000 0.849 333 N CB -0.138 38.415 38.487 0.109 0.000 1.012 333 N HN 0.363 nan 8.380 nan 0.000 0.423 334 L N 0.466 121.614 121.223 -0.125 0.000 2.046 334 L HA -0.127 4.214 4.340 0.001 0.000 0.208 334 L C 2.546 179.377 176.870 -0.066 0.000 1.077 334 L CA 0.696 55.496 54.840 -0.067 0.000 0.747 334 L CB -0.433 41.542 42.059 -0.139 0.000 0.896 334 L HN -0.015 nan 8.230 nan 0.000 0.432 335 V N 0.169 119.989 119.914 -0.156 0.000 2.261 335 V HA -0.279 3.842 4.120 0.001 0.000 0.246 335 V C 2.217 178.219 176.094 -0.153 0.000 1.047 335 V CA 1.916 64.069 62.300 -0.244 0.000 1.015 335 V CB -0.656 30.861 31.823 -0.510 0.000 0.642 335 V HN 0.493 nan 8.190 nan 0.000 0.446 336 N N 0.875 119.506 118.700 -0.115 0.000 2.205 336 N HA -0.111 4.629 4.740 0.001 0.000 0.186 336 N C 1.688 177.200 175.510 0.003 0.000 1.015 336 N CA 1.580 54.601 53.050 -0.048 0.000 0.862 336 N CB -0.499 37.975 38.487 -0.022 0.000 0.986 336 N HN 0.547 nan 8.380 nan 0.000 0.429 337 G N -0.985 107.829 108.800 0.023 0.000 2.985 337 G HA2 0.299 4.259 3.960 0.001 0.000 0.209 337 G HA3 0.299 4.259 3.960 0.001 0.000 0.209 337 G C 0.655 175.574 174.900 0.031 0.000 1.165 337 G CA 0.385 45.509 45.100 0.040 0.000 0.776 337 G HN 0.417 nan 8.290 nan 0.000 0.541 338 G N -0.774 108.051 108.800 0.043 0.000 3.119 338 G HA2 0.638 4.598 3.960 0.001 0.000 0.206 338 G HA3 0.638 4.598 3.960 0.001 0.000 0.206 338 G C -1.210 173.760 174.900 0.116 0.000 1.313 338 G CA -0.464 44.677 45.100 0.068 0.000 1.010 338 G HN 0.041 nan 8.290 nan 0.000 0.578 339 E N -0.103 120.193 120.200 0.159 0.000 2.367 339 E HA 0.277 4.627 4.350 0.001 0.000 0.273 339 E C -0.868 175.876 176.600 0.240 0.000 0.903 339 E CA -0.614 55.900 56.400 0.190 0.000 0.764 339 E CB 2.357 32.135 29.700 0.129 0.000 1.252 339 E HN 0.554 nan 8.360 nan 0.000 0.446 340 E N 1.100 121.413 120.200 0.187 0.000 2.437 340 E HA 0.033 4.383 4.350 0.001 0.000 0.263 340 E C -0.704 175.972 176.600 0.126 0.000 1.030 340 E CA 0.492 56.866 56.400 -0.044 0.000 0.934 340 E CB 0.954 30.611 29.700 -0.071 0.000 0.943 340 E HN 0.305 nan 8.360 nan 0.000 0.444 341 W N 1.795 122.962 121.300 -0.221 0.000 3.256 341 W HA 0.151 4.812 4.660 0.001 0.000 0.324 341 W C -0.235 176.199 176.519 -0.141 0.000 1.196 341 W CA -0.652 56.615 57.345 -0.131 0.000 1.206 341 W CB 1.742 31.149 29.460 -0.088 0.000 1.385 341 W HN 0.570 nan 8.180 nan 0.000 0.522 342 S N 1.937 117.180 115.700 -0.762 0.000 2.568 342 S HA 0.216 4.686 4.470 0.001 0.000 0.232 342 S C -0.080 174.122 174.600 -0.663 0.000 0.975 342 S CA -0.179 57.672 58.200 -0.581 0.000 0.949 342 S CB 0.537 63.462 63.200 -0.458 0.000 0.829 342 S HN 0.267 nan 8.310 nan 0.000 0.479 343 S N 0.563 115.710 115.700 -0.922 0.000 2.570 343 S HA 0.491 4.962 4.470 0.001 0.000 0.286 343 S C 0.831 175.362 174.600 -0.115 0.000 1.099 343 S CA -0.324 57.573 58.200 -0.505 0.000 0.913 343 S CB 1.776 64.671 63.200 -0.509 0.000 1.085 343 S HN 0.534 nan 8.310 nan 0.000 0.480 344 V N 1.404 121.263 119.914 -0.093 0.000 3.217 344 V HA 0.275 4.396 4.120 0.001 0.000 0.264 344 V C 0.718 176.871 176.094 0.099 0.000 1.135 344 V CA 0.706 63.028 62.300 0.037 0.000 1.142 344 V CB -0.483 31.313 31.823 -0.045 0.000 0.754 344 V HN 0.512 nan 8.190 nan 0.000 0.484 345 S N 1.035 116.738 115.700 0.005 0.000 2.608 345 S HA 0.744 5.215 4.470 0.001 0.000 0.291 345 S C -0.391 174.287 174.600 0.129 0.000 1.146 345 S CA -0.517 57.604 58.200 -0.131 0.000 1.043 345 S CB 1.142 64.185 63.200 -0.261 0.000 1.037 345 S HN 0.550 nan 8.310 nan 0.000 0.520 346 F N 0.627 120.658 119.950 0.134 0.000 2.380 346 F HA 0.732 5.259 4.527 0.001 0.000 0.319 346 F C -2.554 173.108 175.800 -0.230 0.000 1.113 346 F CA -3.118 54.794 58.000 -0.146 0.000 1.056 346 F CB -1.553 37.261 39.000 -0.309 0.000 1.289 346 F HN 0.247 nan 8.300 nan 0.000 0.515 347 P HA 0.150 nan 4.420 nan 0.000 0.268 347 P C -0.021 177.243 177.300 -0.061 0.000 1.208 347 P CA 0.248 63.246 63.100 -0.170 0.000 0.777 347 P CB 0.742 32.236 31.700 -0.343 0.000 0.875 348 A N 1.580 124.366 122.820 -0.057 0.000 2.167 348 A HA 0.005 4.326 4.320 0.001 0.000 0.214 348 A C 0.430 177.929 177.584 -0.143 0.000 1.151 348 A CA 0.999 52.983 52.037 -0.089 0.000 0.735 348 A CB -0.311 18.641 19.000 -0.081 0.000 0.802 348 A HN 0.493 nan 8.150 nan 0.000 0.467 349 D N -1.972 118.372 120.400 -0.092 0.000 2.457 349 D HA 0.364 5.005 4.640 0.001 0.000 0.240 349 D C -0.605 175.697 176.300 0.004 0.000 1.041 349 D CA -0.439 53.505 54.000 -0.094 0.000 0.861 349 D CB 0.859 41.667 40.800 0.013 0.000 1.394 349 D HN 0.377 nan 8.370 nan 0.000 0.473 350 W N 0.000 121.391 121.300 0.151 0.000 2.388 350 W HA 0.000 4.660 4.660 0.001 0.000 0.303 350 W CA 0.000 57.374 57.345 0.048 0.000 1.226 350 W CB 0.000 29.421 29.460 -0.065 0.000 1.126 350 W HN 0.000 nan 8.180 nan 0.000 0.535