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 1gqg_1_C DATA FIRST_RESID 3 DATA SEQUENCE SSLIVEDAPD HVRPYVIRHY SHARAVTVDT QLYRFYVTGP SSGYAFTLMG DATA SEQUENCE TNAPHSDALG VLPHIHQKHY ENFYCNKGSF QLWAQSGNET QQTRVLSSGD DATA SEQUENCE YGSVPRNVTH TFQIQDPDTE MTGVIVPGGF EDLFYYLGTN ATDTTHTPYI DATA SEQUENCE PSXXXXXXXX XXXSSTISTL 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 0.000 174.678 174.600 0.130 0.000 1.055 3 S CA 0.000 58.256 58.200 0.093 0.000 1.107 3 S CB 0.000 63.259 63.200 0.098 0.000 0.593 4 S N 0.649 116.473 115.700 0.207 0.000 2.605 4 S HA 0.450 4.920 4.470 0.000 0.000 0.279 4 S C -0.083 174.659 174.600 0.235 0.000 1.166 4 S CA -0.506 57.815 58.200 0.202 0.000 0.975 4 S CB 1.243 64.515 63.200 0.120 0.000 1.111 4 S HN 0.319 nan 8.310 nan 0.000 0.465 5 L N 5.833 127.202 121.223 0.244 0.000 2.079 5 L HA 0.283 4.623 4.340 0.000 0.000 0.210 5 L C 0.460 177.338 176.870 0.013 0.000 1.081 5 L CA 1.904 56.735 54.840 -0.015 0.000 0.752 5 L CB -0.328 41.713 42.059 -0.030 0.000 0.896 5 L HN 0.765 nan 8.230 nan 0.000 0.433 6 I N 0.263 120.869 120.570 0.060 0.000 2.441 6 I HA 0.224 4.394 4.170 0.000 0.000 0.287 6 I C -0.225 175.932 176.117 0.068 0.000 1.049 6 I CA -0.418 60.920 61.300 0.062 0.000 1.381 6 I CB 0.959 38.991 38.000 0.053 0.000 1.409 6 I HN -0.068 nan 8.210 nan 0.000 0.523 7 V N 3.009 122.967 119.914 0.072 0.000 3.001 7 V HA 0.523 4.643 4.120 0.000 0.000 0.314 7 V C 0.239 176.373 176.094 0.066 0.000 1.099 7 V CA -0.618 61.704 62.300 0.037 0.000 0.989 7 V CB 2.165 33.951 31.823 -0.061 0.000 1.040 7 V HN 0.654 nan 8.190 nan 0.000 0.434 8 E N 0.651 120.891 120.200 0.067 0.000 2.340 8 E HA 0.233 4.583 4.350 0.000 0.000 0.194 8 E C -0.220 176.462 176.600 0.138 0.000 0.996 8 E CA 0.596 57.071 56.400 0.125 0.000 0.869 8 E CB 0.374 30.155 29.700 0.135 0.000 0.835 8 E HN 0.882 nan 8.360 nan 0.000 0.493 9 D N -0.135 120.301 120.400 0.060 0.000 2.645 9 D HA 0.407 5.047 4.640 0.000 0.000 0.228 9 D C -0.667 175.565 176.300 -0.114 0.000 1.148 9 D CA -0.557 53.464 54.000 0.034 0.000 0.860 9 D CB 2.276 43.111 40.800 0.059 0.000 1.548 9 D HN -0.089 nan 8.370 nan 0.000 0.460 10 A N 2.098 124.829 122.820 -0.147 0.000 2.540 10 A HA 0.351 4.671 4.320 0.000 0.000 0.239 10 A C -2.167 175.174 177.584 -0.406 0.000 1.061 10 A CA -0.482 51.309 52.037 -0.410 0.000 0.758 10 A CB -0.430 18.441 19.000 -0.214 0.000 0.991 10 A HN 0.251 nan 8.150 nan 0.000 0.502 11 P HA 0.087 nan 4.420 nan 0.000 0.270 11 P C -0.111 177.035 177.300 -0.256 0.000 1.223 11 P CA 0.001 62.863 63.100 -0.397 0.000 0.785 11 P CB 0.469 31.815 31.700 -0.590 0.000 0.923 12 D N -0.013 120.355 120.400 -0.053 0.000 2.325 12 D HA -0.019 4.621 4.640 0.000 0.000 0.234 12 D C 0.339 176.696 176.300 0.096 0.000 1.122 12 D CA 0.273 54.282 54.000 0.015 0.000 0.850 12 D CB -0.605 40.227 40.800 0.053 0.000 0.921 12 D HN 0.534 nan 8.370 nan 0.000 0.513 13 H N -3.148 115.854 119.070 -0.113 0.000 2.950 13 H HA 0.350 4.906 4.556 0.000 0.000 0.307 13 H C -1.492 173.788 175.328 -0.079 0.000 1.403 13 H CA -0.989 55.011 56.048 -0.080 0.000 1.145 13 H CB 0.316 30.064 29.762 -0.024 0.000 1.844 13 H HN -0.216 nan 8.280 nan 0.000 0.515 14 V N 2.283 122.161 119.914 -0.060 0.000 2.555 14 V HA 0.412 4.532 4.120 0.000 0.000 0.286 14 V C 0.388 176.500 176.094 0.030 0.000 1.044 14 V CA 0.256 62.539 62.300 -0.028 0.000 1.026 14 V CB 0.265 32.139 31.823 0.085 0.000 0.981 14 V HN 0.896 nan 8.190 nan 0.000 0.480 15 R N 3.759 124.322 120.500 0.104 0.000 2.753 15 R HA 0.466 4.806 4.340 0.000 0.000 0.272 15 R C -3.408 173.046 176.300 0.256 0.000 1.034 15 R CA -1.780 54.415 56.100 0.159 0.000 0.869 15 R CB 0.870 31.206 30.300 0.060 0.000 1.264 15 R HN 0.310 nan 8.270 nan 0.000 0.481 16 P HA 0.081 nan 4.420 nan 0.000 0.268 16 P C -1.553 175.691 177.300 -0.093 0.000 1.204 16 P CA 0.216 63.275 63.100 -0.068 0.000 0.768 16 P CB 0.078 31.627 31.700 -0.252 0.000 0.842 17 Y N 0.163 120.370 120.300 -0.156 0.000 2.656 17 Y HA 0.725 5.275 4.550 0.000 0.000 0.334 17 Y C -1.958 173.855 175.900 -0.145 0.000 1.179 17 Y CA -1.416 56.576 58.100 -0.180 0.000 1.050 17 Y CB 0.670 39.059 38.460 -0.119 0.000 1.308 17 Y HN 0.071 nan 8.280 nan 0.000 0.456 18 V N 3.603 123.541 119.914 0.041 0.000 2.656 18 V HA 0.546 4.666 4.120 0.000 0.000 0.307 18 V C -0.960 175.214 176.094 0.132 0.000 1.051 18 V CA -0.787 61.486 62.300 -0.045 0.000 0.893 18 V CB 1.919 33.689 31.823 -0.089 0.000 0.999 18 V HN 0.823 nan 8.190 nan 0.000 0.426 19 I N 4.722 125.354 120.570 0.104 0.000 2.447 19 I HA 0.571 4.741 4.170 0.000 0.000 0.287 19 I C -0.045 176.090 176.117 0.030 0.000 1.023 19 I CA -0.623 60.767 61.300 0.151 0.000 1.083 19 I CB 1.140 39.325 38.000 0.308 0.000 1.245 19 I HN 0.536 nan 8.210 nan 0.000 0.434 20 R N 5.338 125.874 120.500 0.059 0.000 2.641 20 R HA 0.149 4.489 4.340 0.000 0.000 0.269 20 R C -0.039 176.299 176.300 0.063 0.000 1.074 20 R CA -0.301 55.817 56.100 0.030 0.000 1.133 20 R CB 0.223 30.555 30.300 0.054 0.000 1.029 20 R HN 0.704 nan 8.270 nan 0.000 0.488 21 H N 1.948 120.923 119.070 -0.160 0.000 3.140 21 H HA -0.168 4.388 4.556 0.000 0.000 0.316 21 H C 0.016 175.322 175.328 -0.037 0.000 0.986 21 H CA 0.576 56.458 56.048 -0.276 0.000 1.397 21 H CB 0.196 29.731 29.762 -0.379 0.000 1.377 21 H HN 0.507 nan 8.280 nan 0.000 0.585 22 Y N 0.371 120.782 120.300 0.184 0.000 4.668 22 Y HA -0.313 4.237 4.550 0.000 0.000 0.234 22 Y C 0.978 177.030 175.900 0.254 0.000 1.056 22 Y CA 0.587 58.749 58.100 0.104 0.000 2.025 22 Y CB -2.314 36.103 38.460 -0.072 0.000 1.613 22 Y HN 0.399 nan 8.280 nan 0.000 0.653 23 S N 0.023 115.974 115.700 0.419 0.000 2.580 23 S HA -0.047 4.423 4.470 0.000 0.000 0.266 23 S C 1.596 176.400 174.600 0.340 0.000 1.354 23 S CA 0.063 58.507 58.200 0.406 0.000 1.008 23 S CB 0.470 63.861 63.200 0.319 0.000 0.898 23 S HN 0.627 nan 8.310 nan 0.000 0.555 24 H N 1.945 121.144 119.070 0.215 0.000 2.319 24 H HA -0.195 4.361 4.556 0.000 0.000 0.297 24 H C 1.301 176.647 175.328 0.030 0.000 1.097 24 H CA 1.619 57.697 56.048 0.049 0.000 1.285 24 H CB -0.488 29.277 29.762 0.005 0.000 1.368 24 H HN 0.875 nan 8.280 nan 0.000 0.495 25 A N 0.985 123.810 122.820 0.008 0.000 2.640 25 A HA -0.268 4.052 4.320 0.000 0.000 0.300 25 A C 1.027 178.553 177.584 -0.097 0.000 1.499 25 A CA 1.434 53.437 52.037 -0.058 0.000 0.759 25 A CB -2.326 16.550 19.000 -0.207 0.000 1.048 25 A HN 0.802 nan 8.150 nan 0.000 0.450 26 R N -3.315 117.103 120.500 -0.137 0.000 3.405 26 R HA -0.215 4.125 4.340 0.000 0.000 0.258 26 R C 0.458 176.709 176.300 -0.081 0.000 1.030 26 R CA 1.003 57.052 56.100 -0.086 0.000 0.691 26 R CB -2.125 28.173 30.300 -0.003 0.000 1.093 26 R HN 2.243 nan 8.270 nan 0.000 0.448 27 A N 0.375 122.897 122.820 -0.496 0.000 2.561 27 A HA 0.303 4.623 4.320 0.000 0.000 0.234 27 A C 0.644 178.229 177.584 0.000 0.000 1.055 27 A CA 0.494 52.389 52.037 -0.236 0.000 0.756 27 A CB 0.462 19.258 19.000 -0.340 0.000 0.986 27 A HN 0.699 nan 8.150 nan 0.000 0.505 28 V N -0.092 119.897 119.914 0.125 0.000 3.078 28 V HA 0.926 5.046 4.120 0.000 0.000 0.311 28 V C -0.149 176.034 176.094 0.149 0.000 1.138 28 V CA -0.102 62.284 62.300 0.144 0.000 1.007 28 V CB 1.716 33.666 31.823 0.211 0.000 1.045 28 V HN 1.337 nan 8.190 nan 0.000 0.432 29 T N -0.229 114.396 114.554 0.118 0.000 2.823 29 T HA 0.784 5.134 4.350 0.000 0.000 0.279 29 T C -0.653 174.123 174.700 0.128 0.000 0.998 29 T CA -0.693 61.489 62.100 0.136 0.000 0.994 29 T CB 1.480 70.398 68.868 0.083 0.000 0.960 29 T HN 1.013 nan 8.240 nan 0.000 0.448 30 V N 4.273 124.302 119.914 0.192 0.000 2.325 30 V HA 0.335 4.455 4.120 0.000 0.000 0.280 30 V C 0.145 176.311 176.094 0.120 0.000 1.016 30 V CA -0.371 62.012 62.300 0.138 0.000 0.818 30 V CB 0.046 31.980 31.823 0.185 0.000 1.019 30 V HN 1.141 nan 8.190 nan 0.000 0.434 31 D N 3.146 123.581 120.400 0.059 0.000 3.845 31 D HA -0.288 4.352 4.640 0.000 0.000 0.144 31 D C 1.650 177.972 176.300 0.037 0.000 0.889 31 D CA 2.283 56.306 54.000 0.038 0.000 1.096 31 D CB -0.750 40.068 40.800 0.030 0.000 0.515 31 D HN 0.758 nan 8.370 nan 0.000 0.525 32 T N -1.404 113.158 114.554 0.013 0.000 3.113 32 T HA 0.074 4.424 4.350 0.000 0.000 0.256 32 T C 0.888 175.549 174.700 -0.065 0.000 1.131 32 T CA 0.552 62.634 62.100 -0.029 0.000 1.074 32 T CB 0.022 68.842 68.868 -0.081 0.000 0.944 32 T HN 0.314 nan 8.240 nan 0.000 0.516 33 Q N 0.872 120.673 119.800 0.001 0.000 2.261 33 Q HA 0.613 4.953 4.340 0.000 0.000 0.252 33 Q C -1.027 174.979 176.000 0.009 0.000 0.915 33 Q CA -0.483 55.296 55.803 -0.040 0.000 0.915 33 Q CB 1.962 30.724 28.738 0.039 0.000 1.204 33 Q HN 0.365 nan 8.270 nan 0.000 0.421 34 L N 3.103 124.273 121.223 -0.088 0.000 2.305 34 L HA 0.441 4.781 4.340 0.000 0.000 0.284 34 L C -1.635 175.098 176.870 -0.228 0.000 1.013 34 L CA -0.764 54.055 54.840 -0.035 0.000 0.819 34 L CB 0.663 42.735 42.059 0.021 0.000 1.227 34 L HN 0.619 nan 8.230 nan 0.000 0.417 35 Y N 4.317 124.465 120.300 -0.253 0.000 2.341 35 Y HA 0.537 5.087 4.550 -0.000 0.000 0.337 35 Y C -0.066 175.371 175.900 -0.772 0.000 1.014 35 Y CA -0.563 57.212 58.100 -0.542 0.000 1.111 35 Y CB 1.490 39.570 38.460 -0.632 0.000 1.194 35 Y HN 0.435 nan 8.280 nan 0.000 0.462 36 R N 3.047 123.072 120.500 -0.791 0.000 2.562 36 R HA 0.486 4.826 4.340 0.000 0.000 0.298 36 R C -1.712 173.915 176.300 -1.121 0.000 0.961 36 R CA -0.838 54.728 56.100 -0.890 0.000 0.881 36 R CB 1.351 31.169 30.300 -0.804 0.000 1.159 36 R HN 0.486 nan 8.270 nan 0.000 0.450 37 F N 3.155 122.909 119.950 -0.328 0.000 2.300 37 F HA 0.271 4.798 4.527 -0.000 0.000 0.364 37 F C 0.420 176.146 175.800 -0.122 0.000 1.090 37 F CA -0.614 57.289 58.000 -0.162 0.000 1.200 37 F CB 0.282 39.291 39.000 0.015 0.000 1.493 37 F HN 0.571 nan 8.300 nan 0.000 0.518 38 Y N 0.669 121.040 120.300 0.118 0.000 2.263 38 Y HA 0.061 4.611 4.550 0.000 0.000 0.292 38 Y C 0.929 176.931 175.900 0.169 0.000 1.130 38 Y CA 0.291 58.463 58.100 0.120 0.000 1.179 38 Y CB -0.094 38.408 38.460 0.069 0.000 0.998 38 Y HN 0.079 nan 8.280 nan 0.000 0.532 39 V N 0.665 120.755 119.914 0.294 0.000 2.577 39 V HA 0.424 4.544 4.120 0.000 0.000 0.303 39 V C -0.048 176.108 176.094 0.103 0.000 1.042 39 V CA -0.744 61.660 62.300 0.173 0.000 0.872 39 V CB 1.623 33.575 31.823 0.214 0.000 0.998 39 V HN 0.209 nan 8.190 nan 0.000 0.423 40 T N 1.001 115.536 114.554 -0.031 0.000 2.905 40 T HA 0.612 4.962 4.350 0.000 0.000 0.283 40 T C 1.312 175.912 174.700 -0.167 0.000 1.031 40 T CA 0.107 62.181 62.100 -0.043 0.000 1.002 40 T CB 1.711 70.562 68.868 -0.028 0.000 1.200 40 T HN 0.695 nan 8.240 nan 0.000 0.560 41 G N 0.696 109.427 108.800 -0.115 0.000 2.453 41 G HA2 -0.026 3.934 3.960 0.000 0.000 0.215 41 G HA3 -0.026 3.934 3.960 0.000 0.000 0.215 41 G C -0.962 173.541 174.900 -0.662 0.000 1.201 41 G CA 0.763 45.743 45.100 -0.200 0.000 0.784 41 G HN 0.627 nan 8.290 nan 0.000 0.545 42 P HA -0.081 nan 4.420 nan 0.000 0.217 42 P C 2.354 179.402 177.300 -0.419 0.000 1.150 42 P CA 2.135 64.981 63.100 -0.423 0.000 0.832 42 P CB -0.139 31.487 31.700 -0.125 0.000 0.787 43 S N -1.035 114.431 115.700 -0.390 0.000 2.453 43 S HA -0.060 4.410 4.470 0.000 0.000 0.231 43 S C 1.743 175.930 174.600 -0.687 0.000 1.005 43 S CA 1.271 59.188 58.200 -0.471 0.000 0.949 43 S CB -1.192 61.747 63.200 -0.436 0.000 0.774 43 S HN 0.215 nan 8.310 nan 0.000 0.510 44 S N -0.519 114.789 115.700 -0.652 0.000 2.578 44 S HA 0.518 4.988 4.470 0.000 0.000 0.231 44 S C 1.280 175.654 174.600 -0.376 0.000 0.994 44 S CA 0.279 58.109 58.200 -0.616 0.000 0.956 44 S CB -0.209 62.509 63.200 -0.803 0.000 0.870 44 S HN 1.469 nan 8.310 nan 0.000 0.494 45 G N 1.197 109.705 108.800 -0.486 0.000 2.221 45 G HA2 -0.318 3.642 3.960 0.000 0.000 0.265 45 G HA3 -0.318 3.642 3.960 0.000 0.000 0.265 45 G C 0.260 175.002 174.900 -0.264 0.000 1.041 45 G CA 0.097 44.969 45.100 -0.380 0.000 0.807 45 G HN 0.880 nan 8.290 nan 0.000 0.502 46 Y N -4.667 115.579 120.300 -0.091 0.000 4.841 46 Y HA -0.305 4.245 4.550 0.000 0.000 0.242 46 Y C 2.259 178.116 175.900 -0.072 0.000 1.002 46 Y CA 1.302 59.367 58.100 -0.058 0.000 2.011 46 Y CB -1.882 36.572 38.460 -0.009 0.000 1.554 46 Y HN 1.153 nan 8.280 nan 0.000 0.618 47 A N 0.115 122.856 122.820 -0.132 0.000 1.873 47 A HA 0.313 4.633 4.320 0.000 0.000 0.215 47 A C 0.562 178.126 177.584 -0.034 0.000 1.186 47 A CA 2.094 54.058 52.037 -0.122 0.000 0.616 47 A CB -0.239 18.588 19.000 -0.288 0.000 0.823 47 A HN 0.773 nan 8.150 nan 0.000 0.442 48 F N -4.905 115.049 119.950 0.007 0.000 2.773 48 F HA 0.626 5.153 4.527 0.000 0.000 0.314 48 F C -0.882 174.918 175.800 -0.000 0.000 1.160 48 F CA -1.066 56.916 58.000 -0.030 0.000 0.920 48 F CB 0.704 39.639 39.000 -0.109 0.000 1.323 48 F HN -0.266 nan 8.300 nan 0.000 0.457 49 T N 2.468 117.207 114.554 0.308 0.000 2.829 49 T HA 0.671 5.021 4.350 0.000 0.000 0.280 49 T C -1.442 173.408 174.700 0.249 0.000 0.999 49 T CA -0.467 61.779 62.100 0.244 0.000 0.983 49 T CB 1.529 70.532 68.868 0.225 0.000 0.968 49 T HN 0.807 nan 8.240 nan 0.000 0.446 50 L N 5.597 126.966 121.223 0.243 0.000 2.372 50 L HA 0.685 5.025 4.340 0.000 0.000 0.273 50 L C -0.745 176.238 176.870 0.188 0.000 0.989 50 L CA -0.693 54.255 54.840 0.181 0.000 0.841 50 L CB 0.792 42.956 42.059 0.174 0.000 1.225 50 L HN 0.728 nan 8.230 nan 0.000 0.414 51 M N 3.121 122.780 119.600 0.097 0.000 2.644 51 M HA 0.846 5.326 4.480 0.000 0.000 0.304 51 M C -0.501 175.760 176.300 -0.065 0.000 1.215 51 M CA -0.666 54.604 55.300 -0.051 0.000 0.871 51 M CB 2.042 34.559 32.600 -0.138 0.000 1.740 51 M HN 0.482 nan 8.290 nan 0.000 0.464 52 G N 0.752 109.431 108.800 -0.201 0.000 2.470 52 G HA2 0.648 4.608 3.960 0.000 0.000 0.320 52 G HA3 0.648 4.608 3.960 0.000 0.000 0.320 52 G C -1.330 173.377 174.900 -0.322 0.000 1.245 52 G CA -0.474 44.576 45.100 -0.083 0.000 0.935 52 G HN 0.714 nan 8.290 nan 0.000 0.476 53 T N 2.038 116.382 114.554 -0.350 0.000 2.809 53 T HA 0.415 4.765 4.350 0.000 0.000 0.284 53 T C -0.356 174.174 174.700 -0.283 0.000 0.992 53 T CA -0.509 61.241 62.100 -0.583 0.000 0.957 53 T CB 1.085 69.432 68.868 -0.867 0.000 0.942 53 T HN 0.480 nan 8.240 nan 0.000 0.439 54 N N 1.501 120.094 118.700 -0.178 0.000 2.342 54 N HA 0.790 5.530 4.740 0.000 0.000 0.293 54 N C -0.975 174.512 175.510 -0.038 0.000 1.026 54 N CA -0.518 52.561 53.050 0.049 0.000 0.857 54 N CB 1.802 40.429 38.487 0.234 0.000 1.256 54 N HN 0.841 nan 8.380 nan 0.000 0.484 55 A N 1.940 124.690 122.820 -0.117 0.000 2.604 55 A HA 0.709 5.029 4.320 0.000 0.000 0.295 55 A C -2.968 174.266 177.584 -0.582 0.000 1.067 55 A CA -1.118 50.627 52.037 -0.488 0.000 0.683 55 A CB 1.509 20.375 19.000 -0.222 0.000 1.281 55 A HN 0.442 nan 8.150 nan 0.000 0.407 56 P HA 0.286 nan 4.420 nan 0.000 0.281 56 P C -0.523 176.747 177.300 -0.050 0.000 1.281 56 P CA -0.212 62.702 63.100 -0.310 0.000 0.811 56 P CB 0.438 31.966 31.700 -0.286 0.000 1.154 57 H N -0.222 118.849 119.070 0.002 0.000 2.972 57 H HA 0.244 4.800 4.556 0.000 0.000 0.343 57 H C -0.416 174.927 175.328 0.026 0.000 1.054 57 H CA 0.860 56.932 56.048 0.040 0.000 1.412 57 H CB 0.177 29.972 29.762 0.055 0.000 1.385 57 H HN 0.265 nan 8.280 nan 0.000 0.600 58 S N 2.516 117.811 115.700 -0.675 0.000 2.536 58 S HA 0.181 4.651 4.470 0.000 0.000 0.287 58 S C -0.108 174.166 174.600 -0.542 0.000 1.101 58 S CA -0.869 57.077 58.200 -0.422 0.000 0.950 58 S CB 1.259 64.353 63.200 -0.176 0.000 1.056 58 S HN 0.818 nan 8.310 nan 0.000 0.481 59 D N 2.068 122.350 120.400 -0.197 0.000 2.340 59 D HA 0.306 4.946 4.640 0.000 0.000 0.220 59 D C 0.498 176.775 176.300 -0.039 0.000 1.039 59 D CA 0.455 54.431 54.000 -0.039 0.000 0.866 59 D CB 0.540 41.382 40.800 0.071 0.000 0.913 59 D HN 0.555 nan 8.370 nan 0.000 0.523 60 A N 0.098 122.876 122.820 -0.070 0.000 2.354 60 A HA 0.578 4.898 4.320 0.000 0.000 0.321 60 A C -0.069 177.461 177.584 -0.090 0.000 1.125 60 A CA -0.615 51.381 52.037 -0.068 0.000 0.799 60 A CB 1.065 20.028 19.000 -0.062 0.000 1.293 60 A HN 0.061 nan 8.150 nan 0.000 0.452 61 L N 0.989 122.139 121.223 -0.122 0.000 2.506 61 L HA 0.117 4.457 4.340 0.000 0.000 0.281 61 L C 1.704 178.426 176.870 -0.248 0.000 1.228 61 L CA 0.431 55.161 54.840 -0.183 0.000 0.850 61 L CB 0.515 42.443 42.059 -0.219 0.000 1.110 61 L HN 0.991 nan 8.230 nan 0.000 0.496 62 G N 2.208 110.711 108.800 -0.496 0.000 2.712 62 G HA2 0.178 4.138 3.960 0.000 0.000 0.212 62 G HA3 0.178 4.138 3.960 0.000 0.000 0.212 62 G C 0.093 174.685 174.900 -0.514 0.000 1.142 62 G CA 0.315 45.034 45.100 -0.636 0.000 0.789 62 G HN 0.369 nan 8.290 nan 0.000 0.535 63 V N -0.179 119.468 119.914 -0.445 0.000 3.108 63 V HA 0.352 4.472 4.120 0.000 0.000 0.287 63 V C -1.072 174.979 176.094 -0.071 0.000 1.436 63 V CA -1.129 61.101 62.300 -0.116 0.000 1.001 63 V CB 1.915 33.817 31.823 0.131 0.000 1.141 63 V HN 0.079 nan 8.190 nan 0.000 0.443 64 L N 6.041 127.263 121.223 -0.003 0.000 2.456 64 L HA 0.327 4.667 4.340 0.000 0.000 0.272 64 L C -2.088 174.813 176.870 0.051 0.000 1.189 64 L CA -1.354 53.484 54.840 -0.002 0.000 0.846 64 L CB 0.734 42.793 42.059 0.000 0.000 1.111 64 L HN 0.496 nan 8.230 nan 0.000 0.475 65 P HA 0.001 nan 4.420 nan 0.000 0.264 65 P C -0.967 176.248 177.300 -0.141 0.000 1.183 65 P CA 0.575 63.559 63.100 -0.193 0.000 0.763 65 P CB 0.339 31.965 31.700 -0.124 0.000 0.807 66 H N 1.133 119.980 119.070 -0.372 0.000 2.948 66 H HA 0.577 5.133 4.556 0.000 0.000 0.315 66 H C -1.505 173.623 175.328 -0.333 0.000 1.360 66 H CA -0.917 54.957 56.048 -0.291 0.000 1.125 66 H CB 0.666 30.284 29.762 -0.240 0.000 1.844 66 H HN 0.179 nan 8.280 nan 0.000 0.529 67 I N 1.271 121.826 120.570 -0.025 0.000 2.689 67 I HA 0.247 4.417 4.170 0.000 0.000 0.299 67 I C -0.703 175.436 176.117 0.038 0.000 1.059 67 I CA -0.825 60.474 61.300 -0.002 0.000 1.055 67 I CB 2.203 40.216 38.000 0.022 0.000 1.243 67 I HN 0.487 nan 8.210 nan 0.000 0.425 68 H N 5.378 124.671 119.070 0.372 0.000 2.505 68 H HA 0.300 4.856 4.556 0.000 0.000 0.338 68 H C -0.387 175.052 175.328 0.185 0.000 1.057 68 H CA -0.457 55.800 56.048 0.348 0.000 1.202 68 H CB 2.051 31.985 29.762 0.287 0.000 1.466 68 H HN 0.591 nan 8.280 nan 0.000 0.499 69 Q N 1.330 121.285 119.800 0.257 0.000 2.354 69 Q HA 0.041 4.381 4.340 0.000 0.000 0.203 69 Q C 0.509 176.557 176.000 0.080 0.000 0.933 69 Q CA 0.810 56.648 55.803 0.059 0.000 0.901 69 Q CB 0.599 29.267 28.738 -0.117 0.000 1.007 69 Q HN 0.440 nan 8.270 nan 0.000 0.495 70 K N -0.567 119.913 120.400 0.135 0.000 2.483 70 K HA 0.192 4.512 4.320 0.000 0.000 0.206 70 K C -0.696 175.758 176.600 -0.243 0.000 1.086 70 K CA -0.010 56.255 56.287 -0.036 0.000 1.052 70 K CB 0.928 33.383 32.500 -0.074 0.000 0.904 70 K HN 0.096 nan 8.250 nan 0.000 0.557 71 H N -0.915 118.195 119.070 0.068 0.000 2.690 71 H HA 0.277 4.833 4.556 0.000 0.000 0.368 71 H C -1.710 173.628 175.328 0.017 0.000 1.150 71 H CA -0.710 55.318 56.048 -0.034 0.000 1.174 71 H CB 1.405 30.969 29.762 -0.329 0.000 1.684 71 H HN -0.081 nan 8.280 nan 0.000 0.538 72 Y N 1.707 122.018 120.300 0.020 0.000 2.328 72 Y HA 0.363 4.913 4.550 0.000 0.000 0.337 72 Y C -0.786 175.088 175.900 -0.042 0.000 0.966 72 Y CA -1.137 56.983 58.100 0.033 0.000 1.136 72 Y CB 0.814 39.349 38.460 0.126 0.000 1.170 72 Y HN 0.640 nan 8.280 nan 0.000 0.470 73 E N 3.774 124.121 120.200 0.244 0.000 2.202 73 E HA 0.439 4.789 4.350 0.000 0.000 0.272 73 E C -1.088 175.656 176.600 0.241 0.000 0.951 73 E CA -0.751 55.712 56.400 0.105 0.000 0.813 73 E CB 0.910 30.605 29.700 -0.008 0.000 1.151 73 E HN 0.479 nan 8.360 nan 0.000 0.398 74 N N 1.916 120.678 118.700 0.104 0.000 2.352 74 N HA 0.331 5.071 4.740 0.000 0.000 0.291 74 N C -1.333 174.225 175.510 0.080 0.000 1.040 74 N CA -0.463 52.724 53.050 0.229 0.000 0.864 74 N CB 1.133 39.839 38.487 0.365 0.000 1.440 74 N HN 0.251 nan 8.380 nan 0.000 0.483 75 F N 2.114 122.108 119.950 0.074 0.000 2.411 75 F HA 0.329 4.856 4.527 -0.000 0.000 0.352 75 F C -0.178 175.826 175.800 0.339 0.000 1.123 75 F CA -0.678 57.425 58.000 0.171 0.000 1.044 75 F CB 0.837 39.945 39.000 0.180 0.000 1.135 75 F HN 0.379 nan 8.300 nan 0.000 0.461 76 Y N 3.440 123.975 120.300 0.392 0.000 2.361 76 Y HA 0.452 5.002 4.550 0.000 0.000 0.337 76 Y C -0.848 175.302 175.900 0.416 0.000 0.965 76 Y CA -1.553 56.783 58.100 0.393 0.000 1.091 76 Y CB 1.372 40.031 38.460 0.331 0.000 1.182 76 Y HN 0.678 nan 8.280 nan 0.000 0.450 77 C N 8.205 127.432 119.300 -0.121 0.000 2.256 77 C HA 0.288 4.748 4.460 0.000 0.000 0.333 77 C C 1.088 176.011 174.990 -0.112 0.000 1.183 77 C CA -0.443 58.620 59.018 0.076 0.000 1.692 77 C CB -1.339 26.372 27.740 -0.048 0.000 2.274 77 C HN 1.032 nan 8.230 nan 0.000 0.509 78 N N 3.416 122.199 118.700 0.138 0.000 2.171 78 N HA -0.042 4.699 4.740 0.000 0.000 0.184 78 N C 0.083 175.681 175.510 0.147 0.000 1.021 78 N CA 1.057 54.217 53.050 0.183 0.000 0.854 78 N CB 0.128 38.753 38.487 0.231 0.000 0.994 78 N HN 0.824 nan 8.380 nan 0.000 0.426 79 K N -2.118 118.382 120.400 0.166 0.000 2.615 79 K HA 0.497 4.817 4.320 0.000 0.000 0.291 79 K C 0.074 176.776 176.600 0.170 0.000 1.017 79 K CA -0.445 55.935 56.287 0.154 0.000 0.882 79 K CB 1.638 34.244 32.500 0.177 0.000 1.522 79 K HN 0.023 nan 8.250 nan 0.000 0.412 80 G N 0.647 109.532 108.800 0.141 0.000 2.528 80 G HA2 -0.058 3.902 3.960 0.000 0.000 0.262 80 G HA3 -0.058 3.902 3.960 0.000 0.000 0.262 80 G C -0.629 174.345 174.900 0.123 0.000 1.200 80 G CA 0.094 45.282 45.100 0.147 0.000 0.951 80 G HN 1.918 nan 8.290 nan 0.000 0.566 81 S N -1.102 114.695 115.700 0.162 0.000 2.542 81 S HA 0.806 5.276 4.470 0.000 0.000 0.276 81 S C -0.859 173.866 174.600 0.208 0.000 1.148 81 S CA 0.092 58.344 58.200 0.087 0.000 0.886 81 S CB 1.858 65.079 63.200 0.034 0.000 1.109 81 S HN 2.275 nan 8.310 nan 0.000 0.458 82 F N -0.543 119.458 119.950 0.085 0.000 2.631 82 F HA 0.779 5.306 4.527 0.000 0.000 0.308 82 F C -0.734 175.076 175.800 0.018 0.000 1.097 82 F CA -1.034 57.023 58.000 0.096 0.000 0.952 82 F CB 1.546 40.637 39.000 0.152 0.000 1.307 82 F HN 0.777 nan 8.300 nan 0.000 0.450 83 Q N 2.090 121.970 119.800 0.132 0.000 2.235 83 Q HA 0.675 5.015 4.340 0.000 0.000 0.250 83 Q C -1.905 174.028 176.000 -0.113 0.000 0.909 83 Q CA -0.997 54.660 55.803 -0.244 0.000 0.910 83 Q CB 1.885 30.296 28.738 -0.545 0.000 1.223 83 Q HN 0.844 nan 8.270 nan 0.000 0.432 84 L N 3.923 124.923 121.223 -0.372 0.000 2.410 84 L HA 0.575 4.915 4.340 0.000 0.000 0.270 84 L C -1.931 174.783 176.870 -0.261 0.000 0.983 84 L CA -0.212 54.561 54.840 -0.112 0.000 0.822 84 L CB 1.376 43.397 42.059 -0.064 0.000 1.285 84 L HN 0.677 nan 8.230 nan 0.000 0.409 85 W N 4.968 126.305 121.300 0.062 0.000 2.606 85 W HA 0.828 5.488 4.660 0.000 0.000 0.332 85 W C -0.451 176.144 176.519 0.127 0.000 1.052 85 W CA -0.935 56.482 57.345 0.119 0.000 1.223 85 W CB 2.217 31.816 29.460 0.233 0.000 1.383 85 W HN 0.754 nan 8.180 nan 0.000 0.524 86 A N 2.484 125.530 122.820 0.377 0.000 2.547 86 A HA 0.608 4.928 4.320 0.000 0.000 0.297 86 A C -1.511 176.202 177.584 0.213 0.000 1.056 86 A CA -0.637 51.525 52.037 0.207 0.000 0.688 86 A CB 2.554 21.611 19.000 0.096 0.000 1.282 86 A HN 0.587 nan 8.150 nan 0.000 0.400 87 Q N 0.860 120.730 119.800 0.118 0.000 2.281 87 Q HA 0.535 4.875 4.340 0.000 0.000 0.263 87 Q C -1.462 174.574 176.000 0.059 0.000 0.989 87 Q CA -0.253 55.635 55.803 0.140 0.000 0.852 87 Q CB 1.949 30.856 28.738 0.281 0.000 1.337 87 Q HN 0.953 nan 8.270 nan 0.000 0.418 88 S N 2.988 118.718 115.700 0.050 0.000 2.438 88 S HA 0.644 5.114 4.470 0.000 0.000 0.293 88 S C 0.850 175.472 174.600 0.037 0.000 1.141 88 S CA 0.800 59.014 58.200 0.023 0.000 1.080 88 S CB 0.491 63.700 63.200 0.015 0.000 0.978 88 S HN 1.032 nan 8.310 nan 0.000 0.479 89 G N 5.524 114.341 108.800 0.028 0.000 2.698 89 G HA2 -0.431 3.529 3.960 0.000 0.000 0.337 89 G HA3 -0.431 3.529 3.960 0.000 0.000 0.337 89 G C 0.588 175.516 174.900 0.048 0.000 1.286 89 G CA 1.027 46.146 45.100 0.031 0.000 1.000 89 G HN 1.162 nan 8.290 nan 0.000 0.547 90 N N 1.919 120.643 118.700 0.039 0.000 2.322 90 N HA 0.176 4.916 4.740 0.000 0.000 0.194 90 N C 0.574 176.110 175.510 0.043 0.000 1.126 90 N CA 1.107 54.181 53.050 0.040 0.000 0.845 90 N CB 0.056 38.560 38.487 0.029 0.000 0.976 90 N HN 0.813 nan 8.380 nan 0.000 0.475 91 E N 0.047 120.277 120.200 0.050 0.000 2.392 91 E HA 0.117 4.467 4.350 0.000 0.000 0.256 91 E C -0.276 176.362 176.600 0.064 0.000 1.145 91 E CA -0.190 56.241 56.400 0.052 0.000 0.929 91 E CB 0.421 30.154 29.700 0.055 0.000 0.998 91 E HN 0.084 nan 8.360 nan 0.000 0.442 92 T N 2.206 116.794 114.554 0.057 0.000 2.905 92 T HA -0.111 4.239 4.350 0.000 0.000 0.299 92 T C 0.155 174.907 174.700 0.086 0.000 1.024 92 T CA 0.404 62.539 62.100 0.057 0.000 1.151 92 T CB 0.330 69.224 68.868 0.044 0.000 0.987 92 T HN 0.339 nan 8.240 nan 0.000 0.535 93 Q N 2.812 122.668 119.800 0.093 0.000 2.297 93 Q HA 0.057 4.397 4.340 0.000 0.000 0.267 93 Q C -0.381 175.696 176.000 0.128 0.000 1.006 93 Q CA -0.278 55.617 55.803 0.154 0.000 0.896 93 Q CB 0.435 29.259 28.738 0.144 0.000 1.186 93 Q HN 0.500 nan 8.270 nan 0.000 0.392 94 Q N 2.250 122.147 119.800 0.162 0.000 2.266 94 Q HA 0.434 4.774 4.340 0.000 0.000 0.261 94 Q C -0.878 175.101 176.000 -0.035 0.000 0.985 94 Q CA -0.271 55.572 55.803 0.067 0.000 0.873 94 Q CB 2.299 31.162 28.738 0.209 0.000 1.306 94 Q HN 0.675 nan 8.270 nan 0.000 0.447 95 T N 1.840 116.183 114.554 -0.352 0.000 2.956 95 T HA 0.648 4.999 4.350 0.000 0.000 0.312 95 T C -1.324 172.792 174.700 -0.974 0.000 1.151 95 T CA -0.672 61.031 62.100 -0.662 0.000 1.024 95 T CB 0.946 69.362 68.868 -0.753 0.000 1.140 95 T HN 0.373 nan 8.240 nan 0.000 0.473 96 R N 2.467 122.250 120.500 -1.195 0.000 2.771 96 R HA 0.591 4.931 4.340 0.000 0.000 0.274 96 R C -1.346 174.440 176.300 -0.856 0.000 0.987 96 R CA -0.744 54.561 56.100 -1.325 0.000 0.908 96 R CB 1.882 30.875 30.300 -2.177 0.000 1.213 96 R HN 0.480 nan 8.270 nan 0.000 0.468 97 V N 3.617 123.211 119.914 -0.533 0.000 2.364 97 V HA 0.282 4.402 4.120 0.000 0.000 0.272 97 V C -0.086 176.017 176.094 0.015 0.000 1.036 97 V CA -0.701 61.454 62.300 -0.242 0.000 0.880 97 V CB 1.120 32.878 31.823 -0.108 0.000 0.991 97 V HN 0.409 nan 8.190 nan 0.000 0.460 98 L N 5.657 126.741 121.223 -0.231 0.000 2.305 98 L HA 0.529 4.869 4.340 0.000 0.000 0.281 98 L C 0.696 177.455 176.870 -0.186 0.000 1.085 98 L CA 0.899 55.652 54.840 -0.146 0.000 0.813 98 L CB 1.601 43.294 42.059 -0.610 0.000 1.157 98 L HN 0.864 nan 8.230 nan 0.000 0.436 99 S N 0.420 116.111 115.700 -0.015 0.000 2.801 99 S HA 0.532 5.002 4.470 0.000 0.000 0.312 99 S C 0.039 174.622 174.600 -0.028 0.000 1.112 99 S CA -0.800 57.375 58.200 -0.041 0.000 0.943 99 S CB 1.105 64.268 63.200 -0.062 0.000 1.269 99 S HN 0.471 nan 8.310 nan 0.000 0.558 100 S N -0.194 115.504 115.700 -0.003 0.000 2.575 100 S HA 0.405 4.875 4.470 0.000 0.000 0.295 100 S C 1.409 176.003 174.600 -0.010 0.000 1.267 100 S CA 0.873 59.074 58.200 0.002 0.000 1.074 100 S CB -1.111 62.116 63.200 0.046 0.000 0.829 100 S HN 2.212 nan 8.310 nan 0.000 0.497 101 G N 4.158 112.877 108.800 -0.135 0.000 2.176 101 G HA2 -0.193 3.767 3.960 0.000 0.000 0.253 101 G HA3 -0.193 3.767 3.960 0.000 0.000 0.253 101 G C -0.228 174.623 174.900 -0.080 0.000 0.979 101 G CA 0.186 45.232 45.100 -0.091 0.000 0.641 101 G HN 0.699 nan 8.290 nan 0.000 0.530 102 D N -0.573 119.763 120.400 -0.105 0.000 2.339 102 D HA 0.577 5.217 4.640 0.000 0.000 0.245 102 D C -0.170 176.175 176.300 0.075 0.000 1.115 102 D CA 0.178 54.210 54.000 0.054 0.000 0.917 102 D CB 1.009 41.913 40.800 0.173 0.000 1.192 102 D HN 0.283 nan 8.370 nan 0.000 0.428 103 Y N -0.544 119.790 120.300 0.056 0.000 2.442 103 Y HA 0.552 5.102 4.550 0.000 0.000 0.344 103 Y C -0.519 175.428 175.900 0.078 0.000 0.976 103 Y CA -0.843 57.235 58.100 -0.038 0.000 1.040 103 Y CB 1.993 40.056 38.460 -0.661 0.000 1.228 103 Y HN 0.343 nan 8.280 nan 0.000 0.451 104 G N 2.702 111.019 108.800 -0.805 0.000 2.590 104 G HA2 0.474 4.434 3.960 0.000 0.000 0.310 104 G HA3 0.474 4.434 3.960 0.000 0.000 0.310 104 G C -1.632 172.584 174.900 -1.140 0.000 1.347 104 G CA -0.835 43.789 45.100 -0.793 0.000 0.963 104 G HN 0.607 nan 8.290 nan 0.000 0.494 105 S N 0.495 115.465 115.700 -1.216 0.000 2.437 105 S HA 0.556 5.026 4.470 0.000 0.000 0.305 105 S C -0.321 173.959 174.600 -0.534 0.000 1.109 105 S CA -0.473 57.252 58.200 -0.791 0.000 1.099 105 S CB 1.156 63.583 63.200 -1.287 0.000 1.004 105 S HN 0.513 nan 8.310 nan 0.000 0.475 106 V N 8.151 127.925 119.914 -0.235 0.000 2.320 106 V HA 0.349 4.469 4.120 0.000 0.000 0.268 106 V C -2.347 173.415 176.094 -0.553 0.000 1.021 106 V CA -1.789 60.310 62.300 -0.334 0.000 0.813 106 V CB 0.758 32.410 31.823 -0.285 0.000 1.054 106 V HN 0.642 nan 8.190 nan 0.000 0.444 107 P HA 0.173 nan 4.420 nan 0.000 0.271 107 P C 0.237 177.253 177.300 -0.474 0.000 1.244 107 P CA -0.278 62.168 63.100 -1.090 0.000 0.793 107 P CB 0.580 31.947 31.700 -0.555 0.000 0.984 108 R N 1.310 121.635 120.500 -0.290 0.000 2.756 108 R HA 0.022 4.362 4.340 0.000 0.000 0.264 108 R C 0.465 176.723 176.300 -0.069 0.000 1.026 108 R CA 0.366 56.419 56.100 -0.078 0.000 1.121 108 R CB -0.544 29.752 30.300 -0.006 0.000 0.999 108 R HN 0.492 nan 8.270 nan 0.000 0.449 109 N N -1.051 117.635 118.700 -0.023 0.000 2.747 109 N HA -0.153 4.587 4.740 0.000 0.000 0.249 109 N C -1.492 173.992 175.510 -0.043 0.000 1.107 109 N CA 0.834 53.862 53.050 -0.037 0.000 0.707 109 N CB -1.025 37.435 38.487 -0.044 0.000 1.054 109 N HN 0.201 nan 8.380 nan 0.000 0.555 110 V N 0.780 120.666 119.914 -0.047 0.000 2.409 110 V HA 0.300 4.420 4.120 0.000 0.000 0.291 110 V C 0.648 176.739 176.094 -0.005 0.000 1.020 110 V CA -0.599 61.669 62.300 -0.054 0.000 0.848 110 V CB 1.981 33.733 31.823 -0.119 0.000 0.990 110 V HN 0.141 nan 8.190 nan 0.000 0.430 111 T N 6.277 120.778 114.554 -0.088 0.000 2.888 111 T HA 0.323 4.673 4.350 0.000 0.000 0.301 111 T C -0.197 174.330 174.700 -0.288 0.000 1.001 111 T CA 0.233 62.164 62.100 -0.281 0.000 1.147 111 T CB -0.259 68.306 68.868 -0.505 0.000 0.931 111 T HN 0.917 nan 8.240 nan 0.000 0.541 112 H N -0.070 118.675 119.070 -0.541 0.000 3.017 112 H HA 0.792 5.348 4.556 0.000 0.000 0.346 112 H C -0.881 174.259 175.328 -0.314 0.000 1.286 112 H CA -0.909 54.926 56.048 -0.355 0.000 1.120 112 H CB 1.795 31.441 29.762 -0.194 0.000 1.860 112 H HN 0.623 nan 8.280 nan 0.000 0.542 113 T N 0.254 114.813 114.554 0.008 0.000 2.718 113 T HA 0.556 4.906 4.350 0.000 0.000 0.306 113 T C -1.924 173.047 174.700 0.452 0.000 1.485 113 T CA -0.541 61.616 62.100 0.094 0.000 0.997 113 T CB 1.243 70.071 68.868 -0.067 0.000 1.504 113 T HN 0.652 nan 8.240 nan 0.000 0.497 114 F N 0.156 120.311 119.950 0.341 0.000 2.664 114 F HA 0.864 5.391 4.527 0.000 0.000 0.317 114 F C -1.011 175.046 175.800 0.430 0.000 1.108 114 F CA -1.042 57.209 58.000 0.419 0.000 0.957 114 F CB 1.895 41.049 39.000 0.256 0.000 1.365 114 F HN 0.715 nan 8.300 nan 0.000 0.475 115 Q N 2.048 122.212 119.800 0.607 0.000 2.268 115 Q HA 0.459 4.799 4.340 0.000 0.000 0.266 115 Q C -1.763 174.478 176.000 0.403 0.000 1.006 115 Q CA -0.803 55.221 55.803 0.369 0.000 0.824 115 Q CB 2.052 31.031 28.738 0.402 0.000 1.306 115 Q HN 0.732 nan 8.270 nan 0.000 0.424 116 I N 3.891 124.640 120.570 0.298 0.000 2.533 116 I HA -0.021 4.149 4.170 0.000 0.000 0.284 116 I C 0.902 177.094 176.117 0.125 0.000 1.109 116 I CA 0.757 62.204 61.300 0.245 0.000 1.412 116 I CB 1.061 39.150 38.000 0.148 0.000 1.396 116 I HN 0.915 nan 8.210 nan 0.000 0.543 117 Q N 4.248 124.176 119.800 0.214 0.000 2.388 117 Q HA 0.046 4.386 4.340 0.000 0.000 0.204 117 Q C -0.057 176.140 176.000 0.328 0.000 0.946 117 Q CA 0.299 56.257 55.803 0.258 0.000 0.880 117 Q CB 0.647 29.501 28.738 0.194 0.000 0.997 117 Q HN 0.593 nan 8.270 nan 0.000 0.552 118 D N 0.411 120.948 120.400 0.229 0.000 2.283 118 D HA 0.133 4.773 4.640 0.000 0.000 0.248 118 D C -1.889 174.533 176.300 0.202 0.000 1.072 118 D CA -1.925 52.190 54.000 0.192 0.000 0.929 118 D CB 1.492 42.379 40.800 0.146 0.000 1.182 118 D HN 0.043 nan 8.370 nan 0.000 0.433 119 P HA -0.098 nan 4.420 nan 0.000 0.216 119 P C 0.129 177.599 177.300 0.283 0.000 1.150 119 P CA 1.124 64.352 63.100 0.213 0.000 0.837 119 P CB 0.329 32.128 31.700 0.166 0.000 0.786 120 D N -0.717 119.823 120.400 0.233 0.000 2.772 120 D HA 0.116 4.756 4.640 0.000 0.000 0.273 120 D C -0.644 175.802 176.300 0.243 0.000 1.233 120 D CA -0.171 53.982 54.000 0.254 0.000 0.984 120 D CB -0.667 40.231 40.800 0.164 0.000 1.000 120 D HN -0.121 nan 8.370 nan 0.000 0.514 121 T N 1.154 115.861 114.554 0.255 0.000 2.837 121 T HA 0.380 4.730 4.350 0.000 0.000 0.285 121 T C -0.284 174.545 174.700 0.214 0.000 0.984 121 T CA -0.554 61.683 62.100 0.229 0.000 1.049 121 T CB 1.748 70.751 68.868 0.224 0.000 0.947 121 T HN 0.202 nan 8.240 nan 0.000 0.472 122 E N 2.934 123.268 120.200 0.224 0.000 2.260 122 E HA 0.483 4.833 4.350 0.000 0.000 0.266 122 E C -1.327 175.376 176.600 0.171 0.000 0.887 122 E CA -0.577 55.935 56.400 0.187 0.000 0.777 122 E CB 1.411 31.269 29.700 0.263 0.000 1.205 122 E HN 0.514 nan 8.360 nan 0.000 0.414 123 M N 3.826 123.429 119.600 0.004 0.000 2.114 123 M HA 0.349 4.829 4.480 0.000 0.000 0.332 123 M C -1.217 175.052 176.300 -0.052 0.000 1.014 123 M CA -0.289 54.959 55.300 -0.087 0.000 0.956 123 M CB 1.561 33.803 32.600 -0.596 0.000 1.551 123 M HN 0.387 nan 8.290 nan 0.000 0.427 124 T N 3.631 118.256 114.554 0.118 0.000 2.744 124 T HA 0.566 4.916 4.350 0.000 0.000 0.291 124 T C 0.075 174.792 174.700 0.029 0.000 0.957 124 T CA -0.482 61.684 62.100 0.111 0.000 1.002 124 T CB 0.911 69.919 68.868 0.234 0.000 0.919 124 T HN 0.810 nan 8.240 nan 0.000 0.468 125 G N 1.886 110.637 108.800 -0.081 0.000 2.368 125 G HA2 0.571 4.531 3.960 0.000 0.000 0.320 125 G HA3 0.571 4.531 3.960 0.000 0.000 0.320 125 G C -0.942 173.923 174.900 -0.057 0.000 1.158 125 G CA -0.434 44.559 45.100 -0.178 0.000 0.912 125 G HN 0.646 nan 8.290 nan 0.000 0.456 126 V N 3.539 123.424 119.914 -0.048 0.000 2.378 126 V HA 0.461 4.581 4.120 0.000 0.000 0.288 126 V C -0.565 175.496 176.094 -0.055 0.000 1.016 126 V CA -0.536 61.744 62.300 -0.034 0.000 0.840 126 V CB 1.059 32.849 31.823 -0.056 0.000 0.994 126 V HN 0.609 nan 8.190 nan 0.000 0.431 127 I N 5.250 125.802 120.570 -0.029 0.000 2.509 127 I HA 0.659 4.830 4.170 0.000 0.000 0.293 127 I C -0.414 175.681 176.117 -0.036 0.000 1.020 127 I CA -0.591 60.675 61.300 -0.056 0.000 1.088 127 I CB 2.244 40.197 38.000 -0.077 0.000 1.267 127 I HN 0.278 nan 8.210 nan 0.000 0.430 128 V N 6.765 126.624 119.914 -0.092 0.000 2.638 128 V HA 0.551 4.671 4.120 0.000 0.000 0.306 128 V C -2.210 173.898 176.094 0.024 0.000 1.052 128 V CA -1.400 60.829 62.300 -0.118 0.000 0.885 128 V CB 2.082 33.551 31.823 -0.591 0.000 0.999 128 V HN 0.599 nan 8.190 nan 0.000 0.424 129 P HA 0.298 nan 4.420 nan 0.000 0.293 129 P C 0.127 177.555 177.300 0.213 0.000 1.304 129 P CA -0.091 63.070 63.100 0.102 0.000 0.767 129 P CB 1.030 32.774 31.700 0.074 0.000 1.247 130 G N -2.581 106.327 108.800 0.179 0.000 2.599 130 G HA2 0.402 4.362 3.960 0.000 0.000 0.264 130 G HA3 0.402 4.362 3.960 0.000 0.000 0.264 130 G C 0.734 175.785 174.900 0.251 0.000 1.200 130 G CA -0.051 45.155 45.100 0.176 0.000 0.896 130 G HN 0.820 nan 8.290 nan 0.000 0.536 131 G N -0.916 107.995 108.800 0.186 0.000 2.194 131 G HA2 -0.279 3.681 3.960 0.000 0.000 0.236 131 G HA3 -0.279 3.681 3.960 0.000 0.000 0.236 131 G C 1.077 176.022 174.900 0.075 0.000 0.987 131 G CA 0.863 46.056 45.100 0.154 0.000 0.635 131 G HN 0.981 nan 8.290 nan 0.000 0.520 132 F N 2.764 122.671 119.950 -0.071 0.000 2.250 132 F HA -0.038 4.489 4.527 0.000 0.000 0.301 132 F C 2.545 178.180 175.800 -0.276 0.000 1.077 132 F CA 2.044 59.880 58.000 -0.272 0.000 1.348 132 F CB 0.101 38.872 39.000 -0.382 0.000 1.040 132 F HN 0.421 nan 8.300 nan 0.000 0.509 133 E N -0.308 119.696 120.200 -0.327 0.000 2.331 133 E HA -0.259 4.091 4.350 0.000 0.000 0.199 133 E C 1.305 177.205 176.600 -1.167 0.000 1.008 133 E CA 1.462 57.510 56.400 -0.587 0.000 0.843 133 E CB -0.904 28.409 29.700 -0.646 0.000 0.761 133 E HN 0.381 nan 8.360 nan 0.000 0.507 134 D N 1.055 120.899 120.400 -0.928 0.000 2.182 134 D HA -0.147 4.493 4.640 0.000 0.000 0.201 134 D C 1.973 177.685 176.300 -0.980 0.000 0.986 134 D CA 0.852 54.383 54.000 -0.782 0.000 0.847 134 D CB -0.284 40.401 40.800 -0.193 0.000 0.942 134 D HN 0.247 nan 8.370 nan 0.000 0.467 135 L N -0.300 120.134 121.223 -1.316 0.000 2.042 135 L HA -0.152 4.188 4.340 0.000 0.000 0.210 135 L C 1.816 177.988 176.870 -1.162 0.000 1.076 135 L CA 1.636 55.462 54.840 -1.689 0.000 0.749 135 L CB -0.639 40.407 42.059 -1.689 0.000 0.893 135 L HN -0.092 nan 8.230 nan 0.000 0.432 136 F N -1.878 117.630 119.950 -0.738 0.000 2.367 136 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 136 F C 2.034 177.691 175.800 -0.239 0.000 1.094 136 F CA 0.653 58.364 58.000 -0.481 0.000 1.409 136 F CB -0.836 37.929 39.000 -0.391 0.000 1.064 136 F HN 0.074 nan 8.300 nan 0.000 0.528 137 Y N -1.242 118.891 120.300 -0.278 0.000 2.274 137 Y HA -0.262 4.288 4.550 0.000 0.000 0.290 137 Y C 2.417 178.234 175.900 -0.138 0.000 1.145 137 Y CA 0.655 58.627 58.100 -0.215 0.000 1.203 137 Y CB -1.558 36.758 38.460 -0.240 0.000 0.984 137 Y HN 0.206 nan 8.280 nan 0.000 0.533 138 Y N 0.092 120.281 120.300 -0.185 0.000 2.176 138 Y HA -0.087 4.463 4.550 0.000 0.000 0.291 138 Y C 2.057 177.870 175.900 -0.144 0.000 1.122 138 Y CA 1.241 59.244 58.100 -0.162 0.000 1.128 138 Y CB -0.726 37.583 38.460 -0.251 0.000 1.005 138 Y HN -0.013 nan 8.280 nan 0.000 0.509 139 L N 0.176 121.084 121.223 -0.525 0.000 2.141 139 L HA 0.017 4.357 4.340 0.000 0.000 0.209 139 L C 1.578 178.276 176.870 -0.286 0.000 1.094 139 L CA 0.617 55.142 54.840 -0.525 0.000 0.763 139 L CB -1.040 40.811 42.059 -0.346 0.000 0.908 139 L HN 0.328 nan 8.230 nan 0.000 0.437 140 G N -0.875 107.834 108.800 -0.152 0.000 2.477 140 G HA2 0.426 4.386 3.960 0.000 0.000 0.304 140 G HA3 0.426 4.386 3.960 0.000 0.000 0.304 140 G C -0.775 174.106 174.900 -0.032 0.000 1.175 140 G CA -0.196 44.878 45.100 -0.043 0.000 0.907 140 G HN -0.113 nan 8.290 nan 0.000 0.509 141 T N 1.641 116.196 114.554 0.002 0.000 2.779 141 T HA 0.265 4.615 4.350 0.000 0.000 0.280 141 T C 0.103 174.819 174.700 0.027 0.000 0.987 141 T CA -0.570 61.531 62.100 0.001 0.000 0.966 141 T CB 0.785 69.652 68.868 -0.002 0.000 0.933 141 T HN 0.428 nan 8.240 nan 0.000 0.442 142 N N 2.363 121.074 118.700 0.018 0.000 2.356 142 N HA 0.295 5.035 4.740 0.000 0.000 0.252 142 N C -0.344 175.196 175.510 0.050 0.000 1.241 142 N CA 0.106 53.177 53.050 0.034 0.000 0.861 142 N CB 0.398 38.897 38.487 0.020 0.000 1.075 142 N HN 0.775 nan 8.380 nan 0.000 0.461 143 A N 1.615 124.480 122.820 0.075 0.000 2.330 143 A HA 0.419 4.739 4.320 0.000 0.000 0.313 143 A C 1.040 178.720 177.584 0.159 0.000 1.124 143 A CA -0.669 51.414 52.037 0.077 0.000 0.774 143 A CB 0.797 19.825 19.000 0.047 0.000 1.198 143 A HN 0.583 nan 8.150 nan 0.000 0.465 144 T N 0.764 115.373 114.554 0.092 0.000 2.857 144 T HA -0.047 4.303 4.350 0.000 0.000 0.266 144 T C 0.582 175.303 174.700 0.034 0.000 1.048 144 T CA 1.582 63.711 62.100 0.047 0.000 1.139 144 T CB -0.335 68.518 68.868 -0.025 0.000 0.874 144 T HN 0.913 nan 8.240 nan 0.000 0.455 145 D N 1.159 121.566 120.400 0.012 0.000 2.886 145 D HA -0.148 4.492 4.640 0.000 0.000 0.221 145 D C 0.859 177.081 176.300 -0.131 0.000 1.227 145 D CA 0.572 54.549 54.000 -0.038 0.000 0.746 145 D CB -1.091 39.692 40.800 -0.027 0.000 0.935 145 D HN 0.277 nan 8.370 nan 0.000 0.399 146 T N -0.269 114.228 114.554 -0.095 0.000 2.759 146 T HA -0.191 4.159 4.350 0.000 0.000 0.269 146 T C 1.859 176.529 174.700 -0.051 0.000 1.042 146 T CA 2.144 64.185 62.100 -0.099 0.000 1.140 146 T CB -0.238 68.608 68.868 -0.038 0.000 0.864 146 T HN 0.600 nan 8.240 nan 0.000 0.455 147 T N -1.615 112.937 114.554 -0.003 0.000 3.129 147 T HA 0.053 4.403 4.350 0.000 0.000 0.251 147 T C 0.402 175.221 174.700 0.199 0.000 1.117 147 T CA 0.281 62.440 62.100 0.098 0.000 1.034 147 T CB -0.482 68.405 68.868 0.032 0.000 0.968 147 T HN 0.558 nan 8.240 nan 0.000 0.526 148 H N 0.268 119.338 119.070 -0.000 0.000 2.862 148 H HA -0.122 4.434 4.556 0.000 0.000 0.290 148 H C 0.413 175.672 175.328 -0.115 0.000 1.211 148 H CA 0.818 56.865 56.048 -0.003 0.000 1.140 148 H CB -2.613 27.174 29.762 0.043 0.000 1.341 148 H HN 0.485 nan 8.280 nan 0.000 0.392 149 T N -0.058 114.456 114.554 -0.066 0.000 2.930 149 T HA 0.087 4.437 4.350 0.000 0.000 0.306 149 T C -0.932 173.583 174.700 -0.307 0.000 1.045 149 T CA -1.136 60.844 62.100 -0.201 0.000 1.134 149 T CB 0.811 69.582 68.868 -0.163 0.000 0.961 149 T HN 0.046 nan 8.240 nan 0.000 0.545 150 P HA -0.038 nan 4.420 nan 0.000 0.215 150 P C -0.600 176.612 177.300 -0.147 0.000 1.157 150 P CA 1.420 64.182 63.100 -0.562 0.000 0.874 150 P CB -0.025 31.293 31.700 -0.637 0.000 0.790 151 Y N -4.042 116.181 120.300 -0.130 0.000 2.615 151 Y HA 0.540 5.090 4.550 -0.000 0.000 0.341 151 Y C -0.673 175.196 175.900 -0.052 0.000 1.089 151 Y CA -2.550 55.507 58.100 -0.071 0.000 1.049 151 Y CB 0.230 38.662 38.460 -0.047 0.000 1.296 151 Y HN -0.362 nan 8.280 nan 0.000 0.470 152 I N 3.231 123.953 120.570 0.253 0.000 2.452 152 I HA 0.247 4.417 4.170 0.000 0.000 0.287 152 I C -2.351 173.902 176.117 0.227 0.000 1.079 152 I CA -2.216 59.171 61.300 0.144 0.000 1.387 152 I CB 0.032 38.090 38.000 0.096 0.000 1.404 152 I HN 0.470 nan 8.210 nan 0.000 0.522 153 P HA 0.072 nan 4.420 nan 0.000 0.268 153 P C 0.438 177.811 177.300 0.122 0.000 1.204 153 P CA 0.323 63.505 63.100 0.136 0.000 0.768 153 P CB 0.409 32.131 31.700 0.037 0.000 0.842 167 S N 1.674 117.368 115.700 -0.010 0.000 2.356 167 S HA -0.065 4.405 4.470 0.000 0.000 0.223 167 S C 1.903 176.492 174.600 -0.018 0.000 1.032 167 S CA 2.515 60.707 58.200 -0.013 0.000 1.005 167 S CB -1.322 61.878 63.200 0.001 0.000 0.867 167 S HN 0.811 nan 8.310 nan 0.000 0.449 168 T N 2.422 116.979 114.554 0.004 0.000 2.821 168 T HA 0.069 4.419 4.350 0.000 0.000 0.267 168 T C 1.670 176.354 174.700 -0.027 0.000 1.046 168 T CA 0.859 62.969 62.100 0.017 0.000 1.139 168 T CB -0.542 68.361 68.868 0.057 0.000 0.871 168 T HN 0.190 nan 8.240 nan 0.000 0.454 169 I N 1.965 122.516 120.570 -0.032 0.000 2.113 169 I HA -0.248 3.922 4.170 0.000 0.000 0.242 169 I C 2.667 178.726 176.117 -0.096 0.000 1.057 169 I CA 1.274 62.542 61.300 -0.053 0.000 1.314 169 I CB -1.023 36.956 38.000 -0.035 0.000 1.022 169 I HN 0.257 nan 8.210 nan 0.000 0.408 170 S N -1.334 114.310 115.700 -0.095 0.000 2.368 170 S HA -0.191 4.279 4.470 0.000 0.000 0.224 170 S C 2.109 176.596 174.600 -0.189 0.000 1.029 170 S CA 2.116 60.240 58.200 -0.128 0.000 0.988 170 S CB -0.552 62.586 63.200 -0.103 0.000 0.838 170 S HN 0.586 nan 8.310 nan 0.000 0.462 171 T N 2.717 117.158 114.554 -0.188 0.000 2.684 171 T HA -0.013 4.337 4.350 0.000 0.000 0.267 171 T C 1.703 176.245 174.700 -0.263 0.000 1.036 171 T CA 1.660 63.587 62.100 -0.288 0.000 1.148 171 T CB -0.432 68.273 68.868 -0.272 0.000 0.863 171 T HN 0.342 nan 8.240 nan 0.000 0.436 172 L N 0.589 121.741 121.223 -0.119 0.000 2.093 172 L HA -0.108 4.232 4.340 0.000 0.000 0.208 172 L C 2.870 179.640 176.870 -0.166 0.000 1.085 172 L CA 1.265 56.083 54.840 -0.038 0.000 0.755 172 L CB -0.550 41.482 42.059 -0.046 0.000 0.904 172 L HN 0.319 nan 8.230 nan 0.000 0.435 173 Q N -0.601 119.011 119.800 -0.314 0.000 2.124 173 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 173 Q C 2.335 178.144 176.000 -0.318 0.000 0.977 173 Q CA 1.617 57.101 55.803 -0.532 0.000 0.850 173 Q CB -0.122 28.317 28.738 -0.498 0.000 0.901 173 Q HN 0.391 nan 8.270 nan 0.000 0.429 174 S N 0.168 115.683 115.700 -0.308 0.000 2.469 174 S HA -0.061 4.409 4.470 0.000 0.000 0.238 174 S C 0.784 175.182 174.600 -0.336 0.000 0.998 174 S CA 0.767 58.765 58.200 -0.337 0.000 0.957 174 S CB -0.036 62.880 63.200 -0.473 0.000 0.764 174 S HN 0.259 nan 8.310 nan 0.000 0.514 175 F N 1.214 121.085 119.950 -0.130 0.000 2.660 175 F HA 0.260 4.787 4.527 0.000 0.000 0.302 175 F C 0.710 176.549 175.800 0.065 0.000 1.103 175 F CA -0.812 57.128 58.000 -0.099 0.000 1.340 175 F CB -0.359 38.505 39.000 -0.226 0.000 1.048 175 F HN 0.001 nan 8.300 nan 0.000 0.551 176 D N 0.550 121.103 120.400 0.255 0.000 2.746 176 D HA -0.173 4.467 4.640 0.000 0.000 0.236 176 D C -1.067 175.567 176.300 0.558 0.000 1.129 176 D CA 0.316 54.595 54.000 0.465 0.000 0.691 176 D CB -1.026 40.162 40.800 0.647 0.000 1.077 176 D HN 0.012 nan 8.370 nan 0.000 0.432 177 V N 1.996 122.021 119.914 0.184 0.000 2.407 177 V HA 0.454 4.574 4.120 0.000 0.000 0.291 177 V C -0.407 175.615 176.094 -0.120 0.000 1.018 177 V CA -0.653 61.735 62.300 0.147 0.000 0.842 177 V CB 1.256 33.091 31.823 0.020 0.000 0.996 177 V HN 0.090 nan 8.190 nan 0.000 0.426 178 Y N 2.966 123.306 120.300 0.067 0.000 2.345 178 Y HA 0.699 5.249 4.550 0.000 0.000 0.331 178 Y C 0.651 176.569 175.900 0.030 0.000 0.959 178 Y CA -0.694 57.432 58.100 0.043 0.000 1.204 178 Y CB 1.610 40.097 38.460 0.045 0.000 1.135 178 Y HN 0.723 nan 8.280 nan 0.000 0.477 179 A N 2.730 125.618 122.820 0.113 0.000 2.483 179 A HA 0.324 4.644 4.320 0.000 0.000 0.238 179 A C 0.198 177.826 177.584 0.073 0.000 1.070 179 A CA -0.257 51.826 52.037 0.077 0.000 0.770 179 A CB 0.212 19.235 19.000 0.038 0.000 1.008 179 A HN 0.657 nan 8.150 nan 0.000 0.497 180 E N 2.840 123.064 120.200 0.040 0.000 2.683 180 E HA 0.257 4.607 4.350 0.000 0.000 0.224 180 E C 0.063 176.705 176.600 0.070 0.000 1.046 180 E CA -0.348 56.078 56.400 0.043 0.000 0.811 180 E CB 0.893 30.585 29.700 -0.013 0.000 1.296 180 E HN 0.579 nan 8.360 nan 0.000 0.421 181 L N 0.898 122.154 121.223 0.056 0.000 2.131 181 L HA -0.168 4.172 4.340 0.000 0.000 0.210 181 L C 2.236 179.137 176.870 0.050 0.000 1.092 181 L CA 1.639 56.505 54.840 0.044 0.000 0.759 181 L CB -0.738 41.336 42.059 0.026 0.000 0.903 181 L HN 0.302 nan 8.230 nan 0.000 0.435 182 S N -1.498 114.240 115.700 0.063 0.000 2.561 182 S HA -0.052 4.418 4.470 0.000 0.000 0.225 182 S C 0.738 175.373 174.600 0.059 0.000 0.977 182 S CA -0.346 57.881 58.200 0.045 0.000 0.926 182 S CB -0.787 62.437 63.200 0.040 0.000 0.769 182 S HN 0.183 nan 8.310 nan 0.000 0.533 183 F N 3.319 123.238 119.950 -0.052 0.000 2.506 183 F HA 0.397 4.924 4.527 -0.000 0.000 0.371 183 F C -0.150 175.583 175.800 -0.112 0.000 1.078 183 F CA 0.180 58.137 58.000 -0.072 0.000 1.195 183 F CB 0.681 39.636 39.000 -0.074 0.000 1.099 183 F HN -0.074 nan 8.300 nan 0.000 0.548 184 T N 8.308 122.470 114.554 -0.653 0.000 2.809 184 T HA 0.301 4.651 4.350 0.000 0.000 0.296 184 T C -2.559 171.639 174.700 -0.838 0.000 1.015 184 T CA -1.360 60.416 62.100 -0.541 0.000 0.954 184 T CB 1.100 69.773 68.868 -0.326 0.000 0.950 184 T HN 0.316 nan 8.240 nan 0.000 0.450 185 P HA 0.083 nan 4.420 nan 0.000 0.264 185 P C 0.159 177.179 177.300 -0.465 0.000 1.193 185 P CA -0.376 62.179 63.100 -0.909 0.000 0.763 185 P CB 0.367 31.180 31.700 -1.479 0.000 0.810 186 R N 1.243 121.683 120.500 -0.101 0.000 2.643 186 R HA 0.247 4.587 4.340 0.000 0.000 0.270 186 R C 0.061 176.469 176.300 0.181 0.000 1.061 186 R CA -0.083 56.043 56.100 0.044 0.000 1.107 186 R CB -0.463 29.880 30.300 0.071 0.000 0.999 186 R HN 0.440 nan 8.270 nan 0.000 0.460 187 T N -2.257 112.339 114.554 0.071 0.000 3.266 187 T HA 0.069 4.419 4.350 0.000 0.000 0.278 187 T C -0.259 174.473 174.700 0.054 0.000 1.010 187 T CA -0.561 61.588 62.100 0.082 0.000 0.909 187 T CB -0.099 68.782 68.868 0.022 0.000 1.122 187 T HN 0.768 nan 8.240 nan 0.000 0.536 188 D N -0.054 120.373 120.400 0.044 0.000 2.670 188 D HA 0.118 4.758 4.640 0.000 0.000 0.255 188 D C -0.150 176.149 176.300 -0.002 0.000 1.286 188 D CA -0.437 53.572 54.000 0.014 0.000 0.830 188 D CB -0.343 40.457 40.800 0.000 0.000 1.065 188 D HN 0.104 nan 8.370 nan 0.000 0.486 189 T N 0.195 114.751 114.554 0.002 0.000 2.928 189 T HA 0.330 4.680 4.350 0.000 0.000 0.305 189 T C 0.177 174.858 174.700 -0.032 0.000 1.035 189 T CA -0.056 62.018 62.100 -0.042 0.000 1.145 189 T CB 1.495 70.329 68.868 -0.056 0.000 0.963 189 T HN 0.023 nan 8.240 nan 0.000 0.545 190 V N 4.379 124.267 119.914 -0.043 0.000 2.668 190 V HA 0.356 4.476 4.120 0.000 0.000 0.304 190 V C 0.011 176.093 176.094 -0.020 0.000 1.071 190 V CA -1.258 61.026 62.300 -0.025 0.000 0.894 190 V CB 1.715 33.526 31.823 -0.020 0.000 1.008 190 V HN 0.950 nan 8.190 nan 0.000 0.425 191 N N 3.290 121.985 118.700 -0.009 0.000 2.721 191 N HA -0.209 4.531 4.740 0.000 0.000 0.249 191 N C 1.147 176.686 175.510 0.047 0.000 1.072 191 N CA 1.715 54.770 53.050 0.009 0.000 0.710 191 N CB -1.015 37.478 38.487 0.011 0.000 0.993 191 N HN 1.760 nan 8.380 nan 0.000 0.547 192 G N -2.106 106.699 108.800 0.008 0.000 2.143 192 G HA2 -0.279 3.681 3.960 0.000 0.000 0.248 192 G HA3 -0.279 3.681 3.960 0.000 0.000 0.248 192 G C 0.085 174.896 174.900 -0.149 0.000 0.991 192 G CA 1.062 46.163 45.100 0.002 0.000 0.689 192 G HN 0.944 nan 8.290 nan 0.000 0.522 193 T N -1.365 113.089 114.554 -0.166 0.000 2.889 193 T HA 0.875 5.225 4.350 0.000 0.000 0.315 193 T C -0.911 173.661 174.700 -0.214 0.000 1.291 193 T CA 0.739 62.655 62.100 -0.306 0.000 1.028 193 T CB 1.519 70.240 68.868 -0.244 0.000 1.235 193 T HN 1.953 nan 8.240 nan 0.000 0.491 194 A N 4.179 126.848 122.820 -0.252 0.000 2.589 194 A HA 0.874 5.194 4.320 0.000 0.000 0.296 194 A C -3.114 174.385 177.584 -0.141 0.000 1.062 194 A CA -1.311 50.639 52.037 -0.145 0.000 0.686 194 A CB 1.623 20.565 19.000 -0.096 0.000 1.282 194 A HN 0.595 nan 8.150 nan 0.000 0.404 195 P HA 0.341 nan 4.420 nan 0.000 0.289 195 P C 0.990 178.260 177.300 -0.050 0.000 1.299 195 P CA 0.561 63.632 63.100 -0.049 0.000 0.766 195 P CB 0.857 32.543 31.700 -0.023 0.000 1.226 196 A N 0.854 123.654 122.820 -0.033 0.000 1.940 196 A HA -0.177 4.143 4.320 0.000 0.000 0.219 196 A C 1.327 178.897 177.584 -0.024 0.000 1.176 196 A CA 1.776 53.796 52.037 -0.028 0.000 0.631 196 A CB -1.654 17.334 19.000 -0.020 0.000 0.814 196 A HN 0.740 nan 8.150 nan 0.000 0.446 197 N N 1.168 119.857 118.700 -0.018 0.000 3.111 197 N HA 0.056 4.796 4.740 0.000 0.000 0.302 197 N C -0.249 175.256 175.510 -0.009 0.000 1.317 197 N CA 0.806 53.849 53.050 -0.010 0.000 1.151 197 N CB -0.864 37.621 38.487 -0.003 0.000 1.456 197 N HN 0.439 nan 8.380 nan 0.000 0.547 198 T N -3.844 110.699 114.554 -0.018 0.000 2.901 198 T HA 0.571 4.921 4.350 0.000 0.000 0.293 198 T C -0.547 174.153 174.700 0.000 0.000 1.084 198 T CA -0.853 61.240 62.100 -0.012 0.000 1.008 198 T CB 1.655 70.492 68.868 -0.053 0.000 1.170 198 T HN -0.102 nan 8.240 nan 0.000 0.509 199 V N 2.025 121.955 119.914 0.027 0.000 2.357 199 V HA 0.527 4.647 4.120 0.000 0.000 0.284 199 V C -1.105 175.058 176.094 0.115 0.000 1.018 199 V CA -0.682 61.621 62.300 0.005 0.000 0.841 199 V CB 0.903 32.705 31.823 -0.035 0.000 0.991 199 V HN 0.882 nan 8.190 nan 0.000 0.437 200 W N 6.161 127.315 121.300 -0.243 0.000 2.728 200 W HA 0.353 5.013 4.660 0.000 0.000 0.324 200 W C 0.379 176.764 176.519 -0.222 0.000 1.012 200 W CA -0.491 56.712 57.345 -0.236 0.000 1.279 200 W CB 0.812 30.178 29.460 -0.156 0.000 1.289 200 W HN 0.875 nan 8.180 nan 0.000 0.418 201 H N 1.804 120.326 119.070 -0.914 0.000 3.211 201 H HA -0.189 4.367 4.556 0.000 0.000 0.240 201 H C 1.197 176.005 175.328 -0.866 0.000 1.148 201 H CA 2.063 57.571 56.048 -0.901 0.000 1.160 201 H CB -1.551 27.889 29.762 -0.538 0.000 1.232 201 H HN 0.462 nan 8.280 nan 0.000 0.321 202 T N -2.692 111.322 114.554 -0.899 0.000 3.111 202 T HA 0.548 4.898 4.350 0.000 0.000 0.284 202 T C 0.909 175.150 174.700 -0.765 0.000 0.983 202 T CA 0.439 62.160 62.100 -0.632 0.000 0.900 202 T CB 1.667 70.371 68.868 -0.273 0.000 1.132 202 T HN 0.705 nan 8.240 nan 0.000 0.531 203 G N 0.528 108.550 108.800 -1.296 0.000 2.322 203 G HA2 0.562 4.522 3.960 0.000 0.000 0.295 203 G HA3 0.562 4.522 3.960 0.000 0.000 0.295 203 G C -1.246 173.471 174.900 -0.304 0.000 1.369 203 G CA -0.420 44.320 45.100 -0.600 0.000 0.821 203 G HN 0.550 nan 8.290 nan 0.000 0.536 204 A N -0.423 122.459 122.820 0.103 0.000 2.462 204 A HA 0.587 4.908 4.320 0.000 0.000 0.243 204 A C 0.298 177.961 177.584 0.131 0.000 1.076 204 A CA 0.135 52.303 52.037 0.218 0.000 0.773 204 A CB -0.107 18.998 19.000 0.174 0.000 1.010 204 A HN 0.648 nan 8.150 nan 0.000 0.493 205 N N 0.398 119.217 118.700 0.200 0.000 2.392 205 N HA 0.558 5.298 4.740 0.000 0.000 0.283 205 N C -0.451 175.180 175.510 0.202 0.000 1.003 205 N CA -0.246 52.929 53.050 0.208 0.000 0.892 205 N CB 1.902 40.564 38.487 0.291 0.000 1.193 205 N HN 0.839 nan 8.380 nan 0.000 0.487 206 A N 1.926 124.839 122.820 0.155 0.000 2.312 206 A HA 0.562 4.882 4.320 0.000 0.000 0.328 206 A C -0.352 177.268 177.584 0.060 0.000 1.158 206 A CA -0.564 51.536 52.037 0.106 0.000 0.821 206 A CB 0.414 19.451 19.000 0.061 0.000 1.170 206 A HN 0.536 nan 8.150 nan 0.000 0.490 207 L N 1.333 122.544 121.223 -0.020 0.000 2.461 207 L HA 0.347 4.687 4.340 0.000 0.000 0.272 207 L C 1.208 177.793 176.870 -0.475 0.000 1.197 207 L CA 0.778 55.405 54.840 -0.355 0.000 0.836 207 L CB 0.300 42.218 42.059 -0.235 0.000 1.105 207 L HN 0.790 nan 8.230 nan 0.000 0.477 208 A N 1.611 123.868 122.820 -0.939 0.000 2.524 208 A HA 0.265 4.585 4.320 0.000 0.000 0.250 208 A C 1.156 178.612 177.584 -0.213 0.000 1.078 208 A CA 0.426 52.234 52.037 -0.381 0.000 0.761 208 A CB -0.054 18.830 19.000 -0.193 0.000 1.012 208 A HN 0.903 nan 8.150 nan 0.000 0.500 209 S N 1.645 117.291 115.700 -0.090 0.000 2.522 209 S HA 0.025 4.495 4.470 0.000 0.000 0.227 209 S C 0.667 175.258 174.600 -0.015 0.000 0.986 209 S CA 0.941 59.115 58.200 -0.043 0.000 0.929 209 S CB -0.166 63.024 63.200 -0.016 0.000 0.769 209 S HN 0.631 nan 8.310 nan 0.000 0.529 210 T N 2.981 117.533 114.554 -0.004 0.000 2.758 210 T HA 0.707 5.057 4.350 0.000 0.000 0.285 210 T C 0.057 174.782 174.700 0.042 0.000 0.981 210 T CA -0.369 61.744 62.100 0.021 0.000 0.965 210 T CB 1.369 70.252 68.868 0.026 0.000 0.927 210 T HN 0.479 nan 8.240 nan 0.000 0.448 211 A N 2.163 125.014 122.820 0.051 0.000 2.498 211 A HA 0.550 4.870 4.320 0.000 0.000 0.239 211 A C 1.569 179.189 177.584 0.060 0.000 1.068 211 A CA 0.452 52.535 52.037 0.077 0.000 0.766 211 A CB -0.644 18.401 19.000 0.076 0.000 1.003 211 A HN 1.571 nan 8.150 nan 0.000 0.497 212 G N 1.581 110.415 108.800 0.057 0.000 2.217 212 G HA2 -0.180 3.780 3.960 0.000 0.000 0.246 212 G HA3 -0.180 3.780 3.960 0.000 0.000 0.246 212 G C -0.142 174.757 174.900 -0.002 0.000 0.990 212 G CA 0.367 45.470 45.100 0.004 0.000 0.627 212 G HN 0.823 nan 8.290 nan 0.000 0.522 213 D N 2.337 122.766 120.400 0.049 0.000 2.210 213 D HA 0.525 5.165 4.640 0.000 0.000 0.249 213 D C -1.729 174.622 176.300 0.085 0.000 1.078 213 D CA -1.334 52.701 54.000 0.059 0.000 0.875 213 D CB 1.800 42.648 40.800 0.080 0.000 1.175 213 D HN 0.191 nan 8.370 nan 0.000 0.440 214 P HA 0.181 nan 4.420 nan 0.000 0.274 214 P C -1.055 176.175 177.300 -0.117 0.000 1.237 214 P CA -0.238 62.747 63.100 -0.191 0.000 0.793 214 P CB 0.486 32.034 31.700 -0.253 0.000 0.977 215 Y N -1.661 118.321 120.300 -0.531 0.000 2.656 215 Y HA 0.736 5.286 4.550 0.000 0.000 0.334 215 Y C -1.749 173.716 175.900 -0.724 0.000 1.179 215 Y CA -1.514 56.342 58.100 -0.407 0.000 1.050 215 Y CB 0.729 39.160 38.460 -0.048 0.000 1.308 215 Y HN 0.112 nan 8.280 nan 0.000 0.456 216 F N 1.648 121.675 119.950 0.128 0.000 2.565 216 F HA 0.752 5.279 4.527 0.000 0.000 0.313 216 F C -0.803 175.227 175.800 0.383 0.000 1.091 216 F CA -1.127 56.901 58.000 0.047 0.000 0.915 216 F CB 2.266 41.116 39.000 -0.250 0.000 1.208 216 F HN 0.387 nan 8.300 nan 0.000 0.453 217 I N 2.375 123.314 120.570 0.616 0.000 2.439 217 I HA 0.550 4.720 4.170 0.000 0.000 0.285 217 I C -0.314 176.023 176.117 0.366 0.000 1.021 217 I CA -0.855 60.760 61.300 0.524 0.000 1.091 217 I CB 1.659 39.945 38.000 0.477 0.000 1.242 217 I HN 0.759 nan 8.210 nan 0.000 0.439 218 A N 4.814 127.640 122.820 0.010 0.000 2.371 218 A HA 0.247 4.567 4.320 0.000 0.000 0.257 218 A C 0.271 177.823 177.584 -0.054 0.000 1.089 218 A CA -0.298 51.373 52.037 -0.609 0.000 0.794 218 A CB 0.224 18.270 19.000 -1.590 0.000 1.029 218 A HN 0.750 nan 8.150 nan 0.000 0.488 219 N N 0.798 119.478 118.700 -0.034 0.000 2.386 219 N HA 0.203 4.943 4.740 0.000 0.000 0.273 219 N C 1.232 176.770 175.510 0.047 0.000 1.331 219 N CA 1.858 54.983 53.050 0.124 0.000 0.891 219 N CB -0.103 38.467 38.487 0.138 0.000 1.139 219 N HN 1.426 nan 8.380 nan 0.000 0.487 220 G N 2.755 111.595 108.800 0.066 0.000 2.179 220 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 220 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 220 G C 0.567 175.332 174.900 -0.225 0.000 0.977 220 G CA 0.349 45.383 45.100 -0.110 0.000 0.641 220 G HN 0.662 nan 8.290 nan 0.000 0.533 221 W N 0.926 122.222 121.300 -0.007 0.000 3.220 221 W HA 0.531 5.191 4.660 0.000 0.000 0.328 221 W C 1.676 178.220 176.519 0.042 0.000 1.205 221 W CA 0.004 57.334 57.345 -0.026 0.000 1.773 221 W CB 0.482 29.873 29.460 -0.115 0.000 1.086 221 W HN 0.489 nan 8.180 nan 0.000 0.622 222 G N 1.312 110.286 108.800 0.290 0.000 2.557 222 G HA2 0.421 4.381 3.960 0.000 0.000 0.292 222 G HA3 0.421 4.381 3.960 0.000 0.000 0.292 222 G C -2.399 172.603 174.900 0.170 0.000 1.237 222 G CA -1.106 44.155 45.100 0.268 0.000 0.978 222 G HN -0.334 nan 8.290 nan 0.000 0.498 223 P HA 0.304 nan 4.420 nan 0.000 0.275 223 P C -0.888 176.428 177.300 0.026 0.000 1.228 223 P CA -0.048 63.077 63.100 0.041 0.000 0.786 223 P CB 1.259 32.999 31.700 0.066 0.000 0.927 224 K N 1.336 121.654 120.400 -0.137 0.000 2.443 224 K HA 0.598 4.918 4.320 0.000 0.000 0.251 224 K C -1.146 175.281 176.600 -0.288 0.000 0.972 224 K CA -0.586 55.682 56.287 -0.031 0.000 0.833 224 K CB 1.822 34.381 32.500 0.098 0.000 1.317 224 K HN 0.349 nan 8.250 nan 0.000 0.441 225 Y N 0.646 121.026 120.300 0.134 0.000 2.442 225 Y HA 0.411 4.961 4.550 0.000 0.000 0.344 225 Y C -0.957 174.974 175.900 0.052 0.000 0.976 225 Y CA -1.040 57.130 58.100 0.116 0.000 1.040 225 Y CB 1.559 40.047 38.460 0.047 0.000 1.228 225 Y HN 0.326 nan 8.280 nan 0.000 0.451 226 L N 4.512 125.794 121.223 0.098 0.000 2.272 226 L HA 0.491 4.831 4.340 0.000 0.000 0.289 226 L C -0.664 176.169 176.870 -0.061 0.000 1.032 226 L CA -0.219 54.504 54.840 -0.196 0.000 0.810 226 L CB 0.613 42.201 42.059 -0.785 0.000 1.205 226 L HN 0.686 nan 8.230 nan 0.000 0.422 227 N N 2.770 121.457 118.700 -0.021 0.000 2.408 227 N HA 0.263 5.003 4.740 0.000 0.000 0.280 227 N C -0.665 174.849 175.510 0.006 0.000 1.002 227 N CA -0.208 52.845 53.050 0.005 0.000 0.907 227 N CB 1.638 40.148 38.487 0.038 0.000 1.161 227 N HN 0.689 nan 8.380 nan 0.000 0.488 228 S N 2.657 118.331 115.700 -0.043 0.000 2.602 228 S HA 0.116 4.586 4.470 0.000 0.000 0.240 228 S C 1.200 175.641 174.600 -0.265 0.000 0.992 228 S CA -0.388 57.750 58.200 -0.103 0.000 0.971 228 S CB 0.431 63.629 63.200 -0.002 0.000 0.855 228 S HN 0.624 nan 8.310 nan 0.000 0.481 229 Q N 0.342 119.915 119.800 -0.377 0.000 2.187 229 Q HA 0.021 4.361 4.340 0.000 0.000 0.199 229 Q C -0.415 175.051 176.000 -0.890 0.000 0.957 229 Q CA 0.974 56.331 55.803 -0.743 0.000 0.857 229 Q CB 0.014 28.058 28.738 -1.157 0.000 0.929 229 Q HN 0.657 nan 8.270 nan 0.000 0.453 230 Y N -0.253 119.973 120.300 -0.123 0.000 2.470 230 Y HA 0.495 5.045 4.550 0.000 0.000 0.352 230 Y C 0.587 176.369 175.900 -0.197 0.000 0.967 230 Y CA -0.293 57.708 58.100 -0.165 0.000 1.121 230 Y CB 0.726 39.115 38.460 -0.118 0.000 1.149 230 Y HN 0.165 nan 8.280 nan 0.000 0.641 231 G N -0.113 108.562 108.800 -0.209 0.000 2.681 231 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 231 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 231 G C -1.359 173.399 174.900 -0.238 0.000 1.353 231 G CA -1.045 43.915 45.100 -0.234 0.000 0.872 231 G HN 0.170 nan 8.290 nan 0.000 0.557 232 Y N 1.434 121.697 120.300 -0.060 0.000 2.330 232 Y HA 0.647 5.197 4.550 0.000 0.000 0.336 232 Y C 0.962 176.736 175.900 -0.210 0.000 1.036 232 Y CA -0.275 57.697 58.100 -0.214 0.000 1.125 232 Y CB 1.780 39.976 38.460 -0.440 0.000 1.194 232 Y HN 0.587 nan 8.280 nan 0.000 0.469 233 Q N 3.450 123.287 119.800 0.062 0.000 2.331 233 Q HA 0.626 4.966 4.340 0.000 0.000 0.272 233 Q C -1.405 174.608 176.000 0.021 0.000 1.062 233 Q CA -0.725 55.095 55.803 0.028 0.000 0.806 233 Q CB 3.026 31.786 28.738 0.037 0.000 1.312 233 Q HN 0.604 nan 8.270 nan 0.000 0.431 234 I N 2.208 122.801 120.570 0.038 0.000 2.382 234 I HA 0.345 4.516 4.170 0.000 0.000 0.286 234 I C -0.643 175.492 176.117 0.030 0.000 1.002 234 I CA -0.969 60.371 61.300 0.066 0.000 1.135 234 I CB 1.662 39.766 38.000 0.172 0.000 1.288 234 I HN 0.252 nan 8.210 nan 0.000 0.448 235 V N 5.587 125.528 119.914 0.045 0.000 2.439 235 V HA 0.562 4.682 4.120 0.000 0.000 0.282 235 V C 0.455 176.583 176.094 0.057 0.000 1.039 235 V CA -0.477 61.813 62.300 -0.018 0.000 0.913 235 V CB 1.475 33.267 31.823 -0.050 0.000 0.983 235 V HN 0.821 nan 8.190 nan 0.000 0.460 236 A N 7.425 130.202 122.820 -0.071 0.000 2.399 236 A HA 0.749 5.069 4.320 0.000 0.000 0.327 236 A C -2.700 174.750 177.584 -0.223 0.000 1.367 236 A CA -1.704 50.300 52.037 -0.054 0.000 0.842 236 A CB 0.493 19.459 19.000 -0.055 0.000 1.142 236 A HN 0.624 nan 8.150 nan 0.000 0.495 237 P HA 0.169 nan 4.420 nan 0.000 0.268 237 P C -0.040 177.320 177.300 0.101 0.000 1.204 237 P CA 0.171 63.242 63.100 -0.048 0.000 0.768 237 P CB 0.327 32.064 31.700 0.063 0.000 0.842 238 F N 1.284 121.178 119.950 -0.093 0.000 2.557 238 F HA 0.175 4.702 4.527 0.000 0.000 0.278 238 F C 0.744 176.569 175.800 0.042 0.000 1.051 238 F CA 0.312 58.193 58.000 -0.198 0.000 1.357 238 F CB 0.019 38.543 39.000 -0.794 0.000 1.104 238 F HN -0.018 nan 8.300 nan 0.000 0.654 239 V N 0.817 120.808 119.914 0.128 0.000 2.577 239 V HA 0.511 4.631 4.120 0.000 0.000 0.303 239 V C -0.056 175.957 176.094 -0.135 0.000 1.042 239 V CA -0.613 61.694 62.300 0.012 0.000 0.872 239 V CB 1.694 33.357 31.823 -0.267 0.000 0.998 239 V HN 0.277 nan 8.190 nan 0.000 0.423 240 T N 1.319 115.814 114.554 -0.098 0.000 2.807 240 T HA 0.725 5.075 4.350 0.000 0.000 0.277 240 T C 1.283 175.907 174.700 -0.128 0.000 1.006 240 T CA 0.081 62.110 62.100 -0.119 0.000 1.006 240 T CB 1.923 70.755 68.868 -0.060 0.000 1.274 240 T HN 0.750 nan 8.240 nan 0.000 0.569 241 A N 0.558 123.323 122.820 -0.092 0.000 1.948 241 A HA -0.028 4.292 4.320 0.000 0.000 0.220 241 A C 2.364 179.936 177.584 -0.020 0.000 1.177 241 A CA 2.591 54.593 52.037 -0.058 0.000 0.636 241 A CB -1.999 16.983 19.000 -0.030 0.000 0.815 241 A HN 0.932 nan 8.150 nan 0.000 0.449 242 T N -0.209 114.337 114.554 -0.013 0.000 2.685 242 T HA -0.226 4.124 4.350 0.000 0.000 0.268 242 T C 2.042 176.767 174.700 0.042 0.000 1.034 242 T CA 2.173 64.279 62.100 0.010 0.000 1.149 242 T CB -0.236 68.630 68.868 -0.003 0.000 0.860 242 T HN 0.661 nan 8.240 nan 0.000 0.449 243 Q N 0.187 120.022 119.800 0.058 0.000 2.226 243 Q HA 0.423 4.763 4.340 0.000 0.000 0.199 243 Q C 2.527 178.666 176.000 0.231 0.000 0.945 243 Q CA 1.000 56.911 55.803 0.180 0.000 0.861 243 Q CB -0.470 28.447 28.738 0.298 0.000 0.953 243 Q HN 0.487 nan 8.270 nan 0.000 0.490 244 A N 0.318 123.157 122.820 0.032 0.000 1.898 244 A HA -0.211 4.109 4.320 0.000 0.000 0.216 244 A C 0.795 178.461 177.584 0.137 0.000 1.181 244 A CA 1.335 53.370 52.037 -0.003 0.000 0.620 244 A CB -0.259 18.540 19.000 -0.335 0.000 0.819 244 A HN 0.423 nan 8.150 nan 0.000 0.442 245 Q N -1.515 118.334 119.800 0.082 0.000 1.669 245 Q HA -0.287 4.053 4.340 0.000 0.000 0.383 245 Q C 0.790 176.847 176.000 0.094 0.000 0.879 245 Q CA 1.369 57.223 55.803 0.086 0.000 0.787 245 Q CB -1.268 27.532 28.738 0.104 0.000 3.896 245 Q HN 0.840 nan 8.270 nan 0.000 0.687 246 D N 0.428 120.889 120.400 0.101 0.000 2.350 246 D HA -0.117 4.523 4.640 0.000 0.000 0.216 246 D C 1.520 177.895 176.300 0.126 0.000 0.968 246 D CA 1.813 55.871 54.000 0.096 0.000 0.894 246 D CB -0.484 40.362 40.800 0.077 0.000 0.909 246 D HN 0.668 nan 8.370 nan 0.000 0.520 247 T N -1.896 112.766 114.554 0.181 0.000 3.007 247 T HA -0.192 4.158 4.350 0.000 0.000 0.270 247 T C 0.932 175.801 174.700 0.282 0.000 1.107 247 T CA 0.535 62.777 62.100 0.237 0.000 1.118 247 T CB -0.649 68.429 68.868 0.349 0.000 0.889 247 T HN 0.161 nan 8.240 nan 0.000 0.506 248 N N 1.411 120.240 118.700 0.215 0.000 2.648 248 N HA -0.182 4.558 4.740 0.000 0.000 0.265 248 N C -0.702 174.952 175.510 0.241 0.000 1.100 248 N CA 1.006 54.154 53.050 0.163 0.000 0.715 248 N CB -2.002 36.565 38.487 0.132 0.000 0.881 248 N HN 0.979 nan 8.380 nan 0.000 0.548 249 Y N -2.200 118.091 120.300 -0.016 0.000 2.713 249 Y HA 0.709 5.259 4.550 0.000 0.000 0.335 249 Y C -0.721 175.127 175.900 -0.087 0.000 1.222 249 Y CA -0.512 57.557 58.100 -0.051 0.000 1.061 249 Y CB 0.431 38.851 38.460 -0.067 0.000 1.314 249 Y HN 0.232 nan 8.280 nan 0.000 0.453 250 T N 0.799 115.255 114.554 -0.163 0.000 2.907 250 T HA 0.783 5.133 4.350 0.000 0.000 0.292 250 T C -1.798 172.823 174.700 -0.131 0.000 1.043 250 T CA -0.678 61.268 62.100 -0.255 0.000 1.003 250 T CB 2.069 70.860 68.868 -0.129 0.000 1.084 250 T HN 1.082 nan 8.240 nan 0.000 0.483 251 L N 1.685 122.826 121.223 -0.137 0.000 2.455 251 L HA 0.820 5.160 4.340 0.000 0.000 0.264 251 L C -0.775 176.006 176.870 -0.149 0.000 0.968 251 L CA 0.202 54.997 54.840 -0.076 0.000 0.827 251 L CB 2.091 44.180 42.059 0.050 0.000 1.317 251 L HN 1.316 nan 8.230 nan 0.000 0.407 252 S N 0.658 116.195 115.700 -0.271 0.000 2.655 252 S HA 0.774 5.244 4.470 0.000 0.000 0.266 252 S C -0.792 173.401 174.600 -0.678 0.000 1.149 252 S CA -0.248 57.573 58.200 -0.631 0.000 0.818 252 S CB 1.303 64.291 63.200 -0.352 0.000 1.130 252 S HN 0.894 nan 8.310 nan 0.000 0.476 253 T N -0.708 113.373 114.554 -0.789 0.000 2.895 253 T HA 0.787 5.137 4.350 0.000 0.000 0.283 253 T C -0.448 174.069 174.700 -0.305 0.000 1.014 253 T CA -0.786 61.056 62.100 -0.430 0.000 1.037 253 T CB 0.603 69.304 68.868 -0.279 0.000 1.006 253 T HN 0.670 nan 8.240 nan 0.000 0.468 254 I N 2.099 122.506 120.570 -0.271 0.000 2.418 254 I HA 0.357 4.527 4.170 0.000 0.000 0.287 254 I C -0.055 175.924 176.117 -0.229 0.000 1.008 254 I CA -0.779 60.362 61.300 -0.266 0.000 1.104 254 I CB 2.078 39.837 38.000 -0.403 0.000 1.264 254 I HN 0.644 nan 8.210 nan 0.000 0.438 255 S N 7.195 122.799 115.700 -0.161 0.000 2.565 255 S HA 0.748 5.218 4.470 0.000 0.000 0.290 255 S C -0.376 174.116 174.600 -0.180 0.000 1.150 255 S CA -0.646 57.406 58.200 -0.246 0.000 1.058 255 S CB 1.494 64.628 63.200 -0.110 0.000 1.032 255 S HN 0.453 nan 8.310 nan 0.000 0.510 256 M N 2.114 121.554 119.600 -0.268 0.000 2.446 256 M HA 0.395 4.875 4.480 0.000 0.000 0.294 256 M C -0.003 176.268 176.300 -0.048 0.000 1.158 256 M CA -0.581 54.654 55.300 -0.107 0.000 0.899 256 M CB 2.351 34.920 32.600 -0.052 0.000 1.687 256 M HN 0.707 nan 8.290 nan 0.000 0.455 257 S N 0.241 115.829 115.700 -0.185 0.000 2.671 257 S HA 0.627 5.097 4.470 0.000 0.000 0.272 257 S C 0.269 174.929 174.600 0.100 0.000 1.174 257 S CA -0.548 57.544 58.200 -0.179 0.000 1.004 257 S CB 0.771 63.552 63.200 -0.698 0.000 1.077 257 S HN 0.761 nan 8.310 nan 0.000 0.553 258 T N -0.860 113.855 114.554 0.269 0.000 2.766 258 T HA 0.376 4.726 4.350 0.000 0.000 0.295 258 T C -0.003 174.757 174.700 0.100 0.000 1.024 258 T CA -0.529 61.702 62.100 0.220 0.000 1.018 258 T CB -0.058 68.980 68.868 0.284 0.000 1.002 258 T HN 0.614 nan 8.240 nan 0.000 0.532 259 T N 3.487 118.019 114.554 -0.038 0.000 2.744 259 T HA 0.441 4.791 4.350 0.000 0.000 0.291 259 T C -2.261 172.243 174.700 -0.327 0.000 0.957 259 T CA -0.823 61.155 62.100 -0.203 0.000 1.002 259 T CB 0.682 69.428 68.868 -0.204 0.000 0.919 259 T HN 0.513 nan 8.240 nan 0.000 0.468 260 P HA 0.074 nan 4.420 nan 0.000 0.268 260 P C 0.942 178.010 177.300 -0.387 0.000 1.208 260 P CA -0.228 62.490 63.100 -0.637 0.000 0.777 260 P CB 0.479 31.564 31.700 -1.024 0.000 0.875 261 S N -0.079 115.448 115.700 -0.289 0.000 2.442 261 S HA -0.157 4.313 4.470 0.000 0.000 0.236 261 S C 1.434 175.909 174.600 -0.209 0.000 1.007 261 S CA 1.616 59.687 58.200 -0.214 0.000 0.965 261 S CB -1.499 61.611 63.200 -0.150 0.000 0.773 261 S HN 0.631 nan 8.310 nan 0.000 0.504 262 T N -0.890 113.519 114.554 -0.240 0.000 3.113 262 T HA 0.308 4.658 4.350 0.000 0.000 0.256 262 T C 0.422 174.995 174.700 -0.211 0.000 1.131 262 T CA -0.167 61.811 62.100 -0.205 0.000 1.074 262 T CB -0.290 68.458 68.868 -0.201 0.000 0.944 262 T HN 0.202 nan 8.240 nan 0.000 0.516 263 V N 2.262 122.026 119.914 -0.251 0.000 2.435 263 V HA 0.359 4.479 4.120 0.000 0.000 0.290 263 V C 0.242 176.220 176.094 -0.193 0.000 1.030 263 V CA -0.792 61.374 62.300 -0.223 0.000 0.881 263 V CB 1.522 33.185 31.823 -0.267 0.000 0.983 263 V HN 0.308 nan 8.190 nan 0.000 0.445 264 T N 4.500 118.961 114.554 -0.155 0.000 2.794 264 T HA 0.259 4.609 4.350 0.000 0.000 0.296 264 T C 0.123 174.714 174.700 -0.181 0.000 0.949 264 T CA -0.157 61.845 62.100 -0.164 0.000 1.101 264 T CB 1.011 69.789 68.868 -0.150 0.000 0.905 264 T HN 0.390 nan 8.240 nan 0.000 0.516 265 V N 8.379 128.163 119.914 -0.217 0.000 2.485 265 V HA 0.129 4.249 4.120 0.000 0.000 0.287 265 V C -1.365 174.522 176.094 -0.345 0.000 1.022 265 V CA -1.240 60.909 62.300 -0.252 0.000 1.067 265 V CB -0.047 31.655 31.823 -0.202 0.000 0.967 265 V HN 0.755 nan 8.190 nan 0.000 0.479 266 P HA 0.207 nan 4.420 nan 0.000 0.274 266 P C -0.394 176.392 177.300 -0.857 0.000 1.231 266 P CA -0.255 62.335 63.100 -0.849 0.000 0.790 266 P CB 0.684 31.448 31.700 -1.560 0.000 0.951 267 T N 2.301 116.369 114.554 -0.809 0.000 2.771 267 T HA 0.358 4.708 4.350 0.000 0.000 0.281 267 T C -0.671 173.549 174.700 -0.799 0.000 0.982 267 T CA -0.023 61.709 62.100 -0.614 0.000 0.978 267 T CB 0.294 68.950 68.868 -0.354 0.000 0.930 267 T HN 0.335 nan 8.240 nan 0.000 0.447 268 W N 1.330 122.283 121.300 -0.579 0.000 2.639 268 W HA 0.669 5.329 4.660 0.000 0.000 0.347 268 W C 0.338 176.555 176.519 -0.504 0.000 1.067 268 W CA -0.722 56.220 57.345 -0.672 0.000 1.218 268 W CB 1.646 30.572 29.460 -0.891 0.000 1.393 268 W HN 0.488 nan 8.180 nan 0.000 0.557 269 S N 2.090 117.641 115.700 -0.249 0.000 2.566 269 S HA 0.724 5.194 4.470 0.000 0.000 0.273 269 S C -1.658 172.734 174.600 -0.346 0.000 1.157 269 S CA -0.623 57.531 58.200 -0.076 0.000 0.938 269 S CB 0.170 63.336 63.200 -0.057 0.000 1.087 269 S HN 0.289 nan 8.310 nan 0.000 0.474 270 F N 4.010 124.103 119.950 0.238 0.000 2.599 270 F HA 0.522 5.049 4.527 0.000 0.000 0.311 270 F C -1.514 174.368 175.800 0.136 0.000 1.076 270 F CA -1.711 56.398 58.000 0.182 0.000 0.937 270 F CB 1.805 40.925 39.000 0.200 0.000 1.282 270 F HN 0.332 nan 8.300 nan 0.000 0.460 271 P HA -0.021 nan 4.420 nan 0.000 0.217 271 P C 0.515 177.920 177.300 0.175 0.000 1.150 271 P CA 0.976 64.190 63.100 0.189 0.000 0.832 271 P CB 0.207 32.003 31.700 0.160 0.000 0.787 272 G N -0.272 108.645 108.800 0.195 0.000 2.412 272 G HA2 0.505 4.465 3.960 0.000 0.000 0.318 272 G HA3 0.505 4.465 3.960 0.000 0.000 0.318 272 G C -0.332 174.638 174.900 0.116 0.000 1.146 272 G CA -0.092 45.095 45.100 0.146 0.000 0.882 272 G HN 0.308 nan 8.290 nan 0.000 0.501 273 A N -0.364 122.500 122.820 0.074 0.000 2.507 273 A HA 0.490 4.810 4.320 0.000 0.000 0.235 273 A C 0.845 178.453 177.584 0.039 0.000 1.070 273 A CA 0.550 52.564 52.037 -0.038 0.000 0.768 273 A CB -0.476 18.507 19.000 -0.028 0.000 1.011 273 A HN 1.990 nan 8.150 nan 0.000 0.502 274 C N -0.830 118.350 119.300 -0.201 0.000 3.291 274 C HA 1.017 5.477 4.460 0.000 0.000 0.316 274 C C -0.176 174.583 174.990 -0.384 0.000 1.391 274 C CA -0.037 58.821 59.018 -0.267 0.000 1.394 274 C CB 0.944 28.489 27.740 -0.325 0.000 1.744 274 C HN 2.213 nan 8.230 nan 0.000 0.461 275 A N 0.671 123.195 122.820 -0.492 0.000 2.610 275 A HA 0.978 5.298 4.320 0.000 0.000 0.291 275 A C -1.250 176.131 177.584 -0.340 0.000 1.086 275 A CA -0.359 51.454 52.037 -0.373 0.000 0.677 275 A CB 1.193 20.169 19.000 -0.041 0.000 1.278 275 A HN 2.265 nan 8.150 nan 0.000 0.414 276 F N -1.023 118.742 119.950 -0.308 0.000 2.631 276 F HA 0.797 5.324 4.527 0.000 0.000 0.308 276 F C -0.868 174.793 175.800 -0.231 0.000 1.097 276 F CA -0.672 57.176 58.000 -0.254 0.000 0.952 276 F CB 1.797 40.707 39.000 -0.151 0.000 1.307 276 F HN 0.682 nan 8.300 nan 0.000 0.450 277 Q N 2.772 122.573 119.800 0.001 0.000 2.333 277 Q HA 0.611 4.951 4.340 0.000 0.000 0.268 277 Q C -1.561 174.441 176.000 0.003 0.000 1.007 277 Q CA -0.964 54.776 55.803 -0.104 0.000 0.810 277 Q CB 2.299 30.929 28.738 -0.180 0.000 1.264 277 Q HN 0.820 nan 8.270 nan 0.000 0.452 278 V N 4.611 124.530 119.914 0.009 0.000 2.585 278 V HA -0.048 4.072 4.120 0.000 0.000 0.296 278 V C 0.699 176.768 176.094 -0.042 0.000 1.035 278 V CA 0.267 62.574 62.300 0.013 0.000 1.084 278 V CB 1.281 33.112 31.823 0.015 0.000 0.953 278 V HN 0.892 nan 8.190 nan 0.000 0.483 279 Q N 2.546 122.350 119.800 0.006 0.000 2.387 279 Q HA 0.249 4.589 4.340 0.000 0.000 0.208 279 Q C 0.649 176.695 176.000 0.077 0.000 0.935 279 Q CA 0.605 56.446 55.803 0.063 0.000 0.891 279 Q CB 0.675 29.511 28.738 0.163 0.000 1.007 279 Q HN 0.869 nan 8.270 nan 0.000 0.548 280 E N -1.016 119.235 120.200 0.084 0.000 2.314 280 E HA 0.473 4.823 4.350 0.000 0.000 0.272 280 E C -0.495 176.158 176.600 0.089 0.000 0.884 280 E CA -0.006 56.467 56.400 0.121 0.000 0.753 280 E CB 1.615 31.450 29.700 0.225 0.000 1.213 280 E HN 0.232 nan 8.360 nan 0.000 0.432 281 G N 2.668 111.530 108.800 0.103 0.000 2.548 281 G HA2 -0.161 3.799 3.960 0.000 0.000 0.208 281 G HA3 -0.161 3.799 3.960 0.000 0.000 0.208 281 G C -1.067 173.861 174.900 0.047 0.000 1.308 281 G CA -0.511 44.640 45.100 0.086 0.000 0.924 281 G HN 0.568 nan 8.290 nan 0.000 0.540 282 R N -0.916 119.603 120.500 0.031 0.000 2.518 282 R HA 0.554 4.894 4.340 0.000 0.000 0.296 282 R C -1.184 175.112 176.300 -0.007 0.000 1.080 282 R CA -0.687 55.422 56.100 0.014 0.000 0.922 282 R CB 2.272 32.581 30.300 0.015 0.000 1.184 282 R HN 0.516 nan 8.270 nan 0.000 0.445 283 V N 3.688 123.595 119.914 -0.012 0.000 2.487 283 V HA 0.356 4.476 4.120 0.000 0.000 0.298 283 V C -0.005 176.047 176.094 -0.071 0.000 1.028 283 V CA -0.898 61.382 62.300 -0.034 0.000 0.860 283 V CB 2.194 34.027 31.823 0.017 0.000 0.991 283 V HN 0.416 nan 8.190 nan 0.000 0.427 284 V N 5.478 125.222 119.914 -0.284 0.000 2.465 284 V HA 0.499 4.619 4.120 0.000 0.000 0.279 284 V C -0.063 175.932 176.094 -0.166 0.000 1.045 284 V CA -0.377 61.717 62.300 -0.343 0.000 0.938 284 V CB 1.785 33.135 31.823 -0.788 0.000 0.986 284 V HN 0.602 nan 8.190 nan 0.000 0.467 285 V N 5.302 125.223 119.914 0.011 0.000 2.604 285 V HA 0.553 4.673 4.120 0.000 0.000 0.305 285 V C -0.569 175.604 176.094 0.132 0.000 1.043 285 V CA -0.332 62.064 62.300 0.161 0.000 0.888 285 V CB 1.932 33.872 31.823 0.194 0.000 0.995 285 V HN 0.997 nan 8.190 nan 0.000 0.429 286 Q N 5.844 125.769 119.800 0.208 0.000 2.320 286 Q HA 0.609 4.949 4.340 0.000 0.000 0.268 286 Q C -1.678 174.467 176.000 0.243 0.000 1.023 286 Q CA -0.463 55.455 55.803 0.191 0.000 0.744 286 Q CB 1.618 30.461 28.738 0.175 0.000 1.246 286 Q HN 0.784 nan 8.270 nan 0.000 0.462 287 I N 3.650 124.345 120.570 0.208 0.000 2.406 287 I HA 0.552 4.722 4.170 0.000 0.000 0.290 287 I C 0.962 177.249 176.117 0.282 0.000 0.999 287 I CA -0.429 61.003 61.300 0.220 0.000 1.124 287 I CB 1.620 39.655 38.000 0.058 0.000 1.289 287 I HN 0.948 nan 8.210 nan 0.000 0.441 288 G N 5.548 114.503 108.800 0.259 0.000 2.611 288 G HA2 -0.347 3.613 3.960 0.000 0.000 0.301 288 G HA3 -0.347 3.613 3.960 0.000 0.000 0.301 288 G C 0.355 175.373 174.900 0.196 0.000 1.233 288 G CA 0.723 45.968 45.100 0.242 0.000 0.993 288 G HN 0.905 nan 8.290 nan 0.000 0.553 289 D N -0.047 120.438 120.400 0.141 0.000 2.388 289 D HA 0.304 4.944 4.640 0.000 0.000 0.221 289 D C 0.327 176.606 176.300 -0.036 0.000 1.133 289 D CA -0.184 53.827 54.000 0.019 0.000 0.831 289 D CB -0.270 40.496 40.800 -0.056 0.000 0.962 289 D HN 0.472 nan 8.370 nan 0.000 0.502 290 Y N 1.191 121.529 120.300 0.063 0.000 2.316 290 Y HA 0.498 5.048 4.550 0.000 0.000 0.324 290 Y C 1.214 177.149 175.900 0.058 0.000 1.267 290 Y CA -0.989 57.147 58.100 0.060 0.000 1.311 290 Y CB 0.838 39.338 38.460 0.066 0.000 1.267 290 Y HN 0.007 nan 8.280 nan 0.000 0.516 291 A N 1.500 124.449 122.820 0.215 0.000 2.462 291 A HA 0.537 4.857 4.320 0.000 0.000 0.243 291 A C 0.120 177.788 177.584 0.140 0.000 1.076 291 A CA -0.225 51.897 52.037 0.141 0.000 0.773 291 A CB -0.462 18.603 19.000 0.109 0.000 1.010 291 A HN 0.873 nan 8.150 nan 0.000 0.493 292 A N 2.080 124.968 122.820 0.113 0.000 2.483 292 A HA 0.524 4.844 4.320 0.000 0.000 0.238 292 A C 0.545 178.171 177.584 0.069 0.000 1.070 292 A CA 0.636 52.731 52.037 0.097 0.000 0.770 292 A CB -0.161 18.901 19.000 0.104 0.000 1.008 292 A HN 0.936 nan 8.150 nan 0.000 0.497 293 T N 1.527 116.106 114.554 0.041 0.000 2.912 293 T HA 0.401 4.751 4.350 0.000 0.000 0.299 293 T C -0.755 173.941 174.700 -0.007 0.000 1.052 293 T CA -0.508 61.605 62.100 0.022 0.000 0.996 293 T CB 1.495 70.373 68.868 0.017 0.000 1.070 293 T HN 0.745 nan 8.240 nan 0.000 0.465 294 E N 2.339 122.535 120.200 -0.008 0.000 2.174 294 E HA 0.505 4.855 4.350 0.000 0.000 0.282 294 E C -1.198 175.396 176.600 -0.010 0.000 0.992 294 E CA -0.651 55.736 56.400 -0.021 0.000 0.803 294 E CB 0.611 30.303 29.700 -0.012 0.000 1.090 294 E HN 0.276 nan 8.360 nan 0.000 0.396 295 L N 3.148 124.367 121.223 -0.006 0.000 2.331 295 L HA 0.593 4.933 4.340 0.000 0.000 0.275 295 L C 0.609 177.480 176.870 0.001 0.000 1.022 295 L CA -0.108 54.728 54.840 -0.008 0.000 0.812 295 L CB 1.913 43.972 42.059 -0.000 0.000 1.257 295 L HN 0.658 nan 8.230 nan 0.000 0.435 296 G N -0.167 108.627 108.800 -0.010 0.000 3.175 296 G HA2 0.461 4.421 3.960 0.000 0.000 0.255 296 G HA3 0.461 4.421 3.960 0.000 0.000 0.255 296 G C -0.961 173.917 174.900 -0.037 0.000 1.352 296 G CA -0.678 44.421 45.100 -0.001 0.000 1.037 296 G HN 0.485 nan 8.290 nan 0.000 0.556 297 S N -0.309 115.377 115.700 -0.025 0.000 2.885 297 S HA 0.320 4.790 4.470 0.000 0.000 0.334 297 S C 1.526 175.941 174.600 -0.307 0.000 1.224 297 S CA 1.074 59.221 58.200 -0.087 0.000 1.080 297 S CB 0.181 63.387 63.200 0.009 0.000 0.801 297 S HN 2.137 nan 8.310 nan 0.000 0.510 298 G N 2.952 111.455 108.800 -0.494 0.000 2.212 298 G HA2 -0.243 3.717 3.960 0.000 0.000 0.266 298 G HA3 -0.243 3.717 3.960 0.000 0.000 0.266 298 G C -0.281 174.249 174.900 -0.617 0.000 0.978 298 G CA 0.122 44.634 45.100 -0.980 0.000 0.632 298 G HN 0.669 nan 8.290 nan 0.000 0.537 299 D N 0.139 120.336 120.400 -0.339 0.000 2.382 299 D HA 0.480 5.120 4.640 0.000 0.000 0.245 299 D C 0.430 176.534 176.300 -0.326 0.000 1.120 299 D CA 0.146 53.987 54.000 -0.265 0.000 0.890 299 D CB 1.811 42.524 40.800 -0.145 0.000 1.201 299 D HN 0.173 nan 8.370 nan 0.000 0.433 300 V N 1.106 120.801 119.914 -0.365 0.000 2.495 300 V HA 0.659 4.780 4.120 0.000 0.000 0.298 300 V C 0.005 175.824 176.094 -0.459 0.000 1.031 300 V CA -0.841 61.211 62.300 -0.412 0.000 0.871 300 V CB 1.680 33.281 31.823 -0.369 0.000 0.988 300 V HN 0.681 nan 8.190 nan 0.000 0.432 301 A N 4.519 126.894 122.820 -0.741 0.000 2.342 301 A HA 0.866 5.186 4.320 0.000 0.000 0.323 301 A C -1.278 175.882 177.584 -0.707 0.000 1.125 301 A CA -0.413 51.153 52.037 -0.785 0.000 0.785 301 A CB 1.016 19.360 19.000 -1.093 0.000 1.221 301 A HN 0.797 nan 8.150 nan 0.000 0.463 302 F N 2.704 122.149 119.950 -0.841 0.000 2.493 302 F HA 0.730 5.258 4.527 0.000 0.000 0.329 302 F C -1.222 174.256 175.800 -0.537 0.000 1.126 302 F CA -0.960 56.590 58.000 -0.751 0.000 0.937 302 F CB 1.314 39.637 39.000 -1.129 0.000 1.146 302 F HN 0.357 nan 8.300 nan 0.000 0.442 303 I N 8.225 128.000 120.570 -1.326 0.000 2.382 303 I HA 0.407 4.577 4.170 0.000 0.000 0.286 303 I C -2.387 173.121 176.117 -1.015 0.000 1.002 303 I CA -2.316 58.429 61.300 -0.926 0.000 1.135 303 I CB 1.504 39.030 38.000 -0.790 0.000 1.288 303 I HN 0.425 nan 8.210 nan 0.000 0.448 304 P HA 0.142 nan 4.420 nan 0.000 0.269 304 P C 0.302 177.552 177.300 -0.083 0.000 1.209 304 P CA -0.317 62.658 63.100 -0.209 0.000 0.776 304 P CB 0.558 32.292 31.700 0.057 0.000 0.876 305 G N 1.154 109.955 108.800 0.001 0.000 2.353 305 G HA2 0.319 4.279 3.960 0.000 0.000 0.239 305 G HA3 0.319 4.279 3.960 0.000 0.000 0.239 305 G C 1.030 175.997 174.900 0.110 0.000 1.295 305 G CA 0.306 45.459 45.100 0.088 0.000 0.884 305 G HN 0.865 nan 8.290 nan 0.000 0.537 306 G N 0.071 108.959 108.800 0.147 0.000 2.199 306 G HA2 -0.212 3.748 3.960 0.000 0.000 0.254 306 G HA3 -0.212 3.748 3.960 0.000 0.000 0.254 306 G C 0.317 175.293 174.900 0.126 0.000 0.982 306 G CA 0.326 45.500 45.100 0.123 0.000 0.632 306 G HN 1.258 nan 8.290 nan 0.000 0.529 307 V N 1.574 121.579 119.914 0.153 0.000 2.439 307 V HA 0.407 4.527 4.120 0.000 0.000 0.282 307 V C 0.654 176.903 176.094 0.258 0.000 1.039 307 V CA -0.682 61.719 62.300 0.167 0.000 0.913 307 V CB 1.641 33.546 31.823 0.137 0.000 0.983 307 V HN 0.381 nan 8.190 nan 0.000 0.460 308 E N 4.298 124.621 120.200 0.204 0.000 2.360 308 E HA 0.455 4.805 4.350 0.000 0.000 0.269 308 E C -0.941 175.856 176.600 0.329 0.000 1.022 308 E CA 0.023 56.539 56.400 0.194 0.000 0.887 308 E CB 0.974 30.716 29.700 0.071 0.000 0.990 308 E HN 0.565 nan 8.360 nan 0.000 0.426 309 F N -0.284 119.765 119.950 0.165 0.000 2.645 309 F HA 0.649 5.176 4.527 0.000 0.000 0.310 309 F C -1.186 174.771 175.800 0.261 0.000 1.102 309 F CA -1.243 56.880 58.000 0.204 0.000 0.952 309 F CB 1.331 40.465 39.000 0.224 0.000 1.326 309 F HN 0.081 nan 8.300 nan 0.000 0.456 310 K N 1.600 122.200 120.400 0.333 0.000 2.426 310 K HA 0.614 4.934 4.320 0.000 0.000 0.251 310 K C -1.984 174.865 176.600 0.415 0.000 0.941 310 K CA -0.940 55.471 56.287 0.206 0.000 0.808 310 K CB 2.800 35.350 32.500 0.084 0.000 1.265 310 K HN 0.792 nan 8.250 nan 0.000 0.432 311 Y N -0.323 120.131 120.300 0.257 0.000 2.571 311 Y HA 0.698 5.248 4.550 0.000 0.000 0.341 311 Y C -1.454 174.540 175.900 0.157 0.000 1.076 311 Y CA -1.397 56.800 58.100 0.161 0.000 1.029 311 Y CB 1.077 39.632 38.460 0.158 0.000 1.308 311 Y HN 0.639 nan 8.280 nan 0.000 0.461 312 Y N -0.766 119.576 120.300 0.069 0.000 2.656 312 Y HA 0.713 5.263 4.550 0.000 0.000 0.334 312 Y C -1.374 174.561 175.900 0.058 0.000 1.179 312 Y CA -1.501 56.580 58.100 -0.032 0.000 1.050 312 Y CB 1.255 39.661 38.460 -0.091 0.000 1.308 312 Y HN 0.800 nan 8.280 nan 0.000 0.456 313 S N 0.889 116.720 115.700 0.219 0.000 2.457 313 S HA 0.266 4.736 4.470 0.000 0.000 0.289 313 S C 0.509 175.232 174.600 0.206 0.000 1.163 313 S CA -0.242 58.031 58.200 0.122 0.000 1.078 313 S CB 1.225 64.476 63.200 0.085 0.000 0.987 313 S HN 0.844 nan 8.310 nan 0.000 0.482 314 E N 4.429 124.695 120.200 0.110 0.000 2.190 314 E HA 0.296 4.646 4.350 0.000 0.000 0.191 314 E C 0.706 177.293 176.600 -0.022 0.000 0.978 314 E CA 0.660 57.120 56.400 0.100 0.000 0.839 314 E CB -0.047 29.695 29.700 0.069 0.000 0.787 314 E HN 0.760 nan 8.360 nan 0.000 0.473 315 A N -0.339 122.482 122.820 0.001 0.000 2.386 315 A HA 0.129 4.449 4.320 0.000 0.000 0.248 315 A C 0.075 177.700 177.584 0.069 0.000 1.082 315 A CA -0.236 51.797 52.037 -0.006 0.000 0.789 315 A CB -0.080 18.970 19.000 0.084 0.000 1.025 315 A HN 0.324 nan 8.150 nan 0.000 0.490 316 Y N -0.124 120.311 120.300 0.226 0.000 2.352 316 Y HA 0.044 4.594 4.550 0.000 0.000 0.292 316 Y C 0.456 176.621 175.900 0.442 0.000 1.136 316 Y CA 1.549 59.826 58.100 0.294 0.000 1.227 316 Y CB -0.212 38.397 38.460 0.249 0.000 0.991 316 Y HN 0.518 nan 8.280 nan 0.000 0.545 317 F N -0.636 119.522 119.950 0.346 0.000 2.588 317 F HA 0.589 5.116 4.527 0.000 0.000 0.318 317 F C -0.767 175.152 175.800 0.198 0.000 1.155 317 F CA -0.893 57.298 58.000 0.318 0.000 0.967 317 F CB 1.230 40.376 39.000 0.244 0.000 1.236 317 F HN -0.410 nan 8.300 nan 0.000 0.455 318 S N 4.983 120.453 115.700 -0.384 0.000 2.599 318 S HA 0.625 5.095 4.470 0.000 0.000 0.287 318 S C -1.574 172.690 174.600 -0.559 0.000 1.105 318 S CA -0.942 57.084 58.200 -0.289 0.000 0.899 318 S CB 2.226 65.352 63.200 -0.124 0.000 1.100 318 S HN 0.658 nan 8.310 nan 0.000 0.482 319 K N 1.655 121.894 120.400 -0.268 0.000 2.482 319 K HA 0.680 5.000 4.320 0.000 0.000 0.251 319 K C -1.384 175.146 176.600 -0.116 0.000 0.936 319 K CA -0.665 55.501 56.287 -0.201 0.000 0.791 319 K CB 1.487 33.981 32.500 -0.010 0.000 1.213 319 K HN 0.544 nan 8.250 nan 0.000 0.428 320 V N 1.558 121.369 119.914 -0.171 0.000 2.914 320 V HA 0.634 4.754 4.120 0.000 0.000 0.314 320 V C -1.270 174.731 176.094 -0.155 0.000 1.084 320 V CA -1.178 61.036 62.300 -0.144 0.000 0.963 320 V CB 1.662 33.332 31.823 -0.255 0.000 1.025 320 V HN 0.729 nan 8.190 nan 0.000 0.432 321 L N 3.966 125.103 121.223 -0.145 0.000 2.265 321 L HA 0.683 5.023 4.340 0.000 0.000 0.288 321 L C -0.867 175.938 176.870 -0.108 0.000 1.058 321 L CA -0.096 54.600 54.840 -0.239 0.000 0.809 321 L CB 0.801 42.613 42.059 -0.411 0.000 1.179 321 L HN 0.801 nan 8.230 nan 0.000 0.429 322 F N 5.840 125.611 119.950 -0.298 0.000 2.507 322 F HA 0.687 5.214 4.527 0.000 0.000 0.325 322 F C -1.229 174.397 175.800 -0.290 0.000 1.116 322 F CA -0.660 57.176 58.000 -0.273 0.000 0.930 322 F CB 1.737 40.534 39.000 -0.338 0.000 1.146 322 F HN 0.326 nan 8.300 nan 0.000 0.447 323 V N 5.291 124.512 119.914 -1.154 0.000 2.735 323 V HA 0.812 4.932 4.120 0.000 0.000 0.310 323 V C -1.448 173.870 176.094 -1.295 0.000 1.061 323 V CA -0.116 61.580 62.300 -1.007 0.000 0.913 323 V CB 2.005 33.282 31.823 -0.910 0.000 1.005 323 V HN 0.925 nan 8.190 nan 0.000 0.428 324 S N 4.178 119.451 115.700 -0.711 0.000 2.548 324 S HA 0.548 5.018 4.470 0.000 0.000 0.276 324 S C -0.712 173.868 174.600 -0.034 0.000 1.129 324 S CA -0.170 57.803 58.200 -0.379 0.000 0.931 324 S CB 1.867 64.941 63.200 -0.210 0.000 1.068 324 S HN 1.293 nan 8.310 nan 0.000 0.480 325 S N 3.134 118.922 115.700 0.146 0.000 2.523 325 S HA 0.705 5.175 4.470 0.000 0.000 0.275 325 S C 0.532 175.214 174.600 0.137 0.000 1.281 325 S CA 0.955 59.282 58.200 0.213 0.000 1.050 325 S CB -0.335 63.016 63.200 0.251 0.000 0.937 325 S HN 2.124 nan 8.310 nan 0.000 0.492 326 G N 2.755 111.635 108.800 0.133 0.000 2.479 326 G HA2 -0.113 3.847 3.960 0.000 0.000 0.686 326 G HA3 -0.113 3.847 3.960 0.000 0.000 0.686 326 G C 0.364 175.300 174.900 0.059 0.000 1.295 326 G CA -0.013 45.147 45.100 0.099 0.000 0.922 326 G HN 1.466 nan 8.290 nan 0.000 0.582 327 S N -1.715 114.014 115.700 0.049 0.000 2.503 327 S HA 0.288 4.758 4.470 0.000 0.000 0.217 327 S C 0.645 175.248 174.600 0.004 0.000 0.999 327 S CA 1.324 59.532 58.200 0.014 0.000 0.914 327 S CB 0.430 63.642 63.200 0.021 0.000 0.782 327 S HN 0.543 nan 8.310 nan 0.000 0.520 328 D N 1.286 121.708 120.400 0.037 0.000 2.938 328 D HA 0.466 5.106 4.640 0.000 0.000 0.369 328 D C 0.620 176.937 176.300 0.028 0.000 1.301 328 D CA -0.208 53.821 54.000 0.048 0.000 0.805 328 D CB 0.634 41.498 40.800 0.107 0.000 1.161 328 D HN 0.434 nan 8.370 nan 0.000 0.474 329 G N -0.062 108.646 108.800 -0.153 0.000 2.489 329 G HA2 0.127 4.087 3.960 0.000 0.000 0.271 329 G HA3 0.127 4.087 3.960 0.000 0.000 0.271 329 G C 1.044 175.433 174.900 -0.852 0.000 1.427 329 G CA -0.502 44.241 45.100 -0.595 0.000 1.057 329 G HN 0.260 nan 8.290 nan 0.000 0.532 330 L N 0.268 120.762 121.223 -1.216 0.000 2.012 330 L HA -0.121 4.219 4.340 0.000 0.000 0.210 330 L C 2.644 179.055 176.870 -0.765 0.000 1.073 330 L CA 3.061 57.270 54.840 -1.053 0.000 0.748 330 L CB -0.702 40.698 42.059 -1.099 0.000 0.891 330 L HN 0.702 nan 8.230 nan 0.000 0.431 331 D N -1.421 118.515 120.400 -0.773 0.000 2.117 331 D HA -0.292 4.348 4.640 0.000 0.000 0.197 331 D C 2.026 178.137 176.300 -0.315 0.000 0.987 331 D CA 1.535 55.213 54.000 -0.536 0.000 0.829 331 D CB -0.643 39.915 40.800 -0.403 0.000 0.961 331 D HN 0.453 nan 8.370 nan 0.000 0.460 332 Q N 0.590 120.245 119.800 -0.241 0.000 2.124 332 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 332 Q C 1.949 177.873 176.000 -0.127 0.000 0.977 332 Q CA 1.410 57.109 55.803 -0.173 0.000 0.850 332 Q CB -0.575 28.093 28.738 -0.117 0.000 0.901 332 Q HN 0.349 nan 8.270 nan 0.000 0.429 333 N N -0.256 118.382 118.700 -0.103 0.000 2.084 333 N HA -0.153 4.587 4.740 0.000 0.000 0.190 333 N C 1.714 177.232 175.510 0.014 0.000 1.030 333 N CA 1.475 54.538 53.050 0.023 0.000 0.849 333 N CB -0.182 38.394 38.487 0.148 0.000 1.012 333 N HN 0.354 nan 8.380 nan 0.000 0.423 334 L N 0.490 121.666 121.223 -0.078 0.000 2.046 334 L HA -0.139 4.201 4.340 0.000 0.000 0.208 334 L C 2.556 179.403 176.870 -0.038 0.000 1.077 334 L CA 0.723 55.551 54.840 -0.020 0.000 0.747 334 L CB -0.444 41.558 42.059 -0.094 0.000 0.896 334 L HN -0.008 nan 8.230 nan 0.000 0.432 335 V N 0.333 120.171 119.914 -0.127 0.000 2.295 335 V HA -0.322 3.798 4.120 0.000 0.000 0.246 335 V C 2.007 178.017 176.094 -0.140 0.000 1.049 335 V CA 2.349 64.521 62.300 -0.213 0.000 1.024 335 V CB -0.755 30.799 31.823 -0.449 0.000 0.648 335 V HN 0.533 nan 8.190 nan 0.000 0.447 336 N N 0.135 118.776 118.700 -0.099 0.000 2.289 336 N HA -0.111 4.629 4.740 0.000 0.000 0.184 336 N C 1.607 177.121 175.510 0.007 0.000 1.016 336 N CA 1.039 54.065 53.050 -0.040 0.000 0.872 336 N CB -0.243 38.237 38.487 -0.012 0.000 0.973 336 N HN 0.539 nan 8.380 nan 0.000 0.433 337 G N -0.511 108.305 108.800 0.027 0.000 3.141 337 G HA2 0.286 4.246 3.960 0.000 0.000 0.218 337 G HA3 0.286 4.246 3.960 0.000 0.000 0.218 337 G C 0.402 175.316 174.900 0.023 0.000 1.170 337 G CA -0.059 45.063 45.100 0.037 0.000 0.769 337 G HN 0.289 nan 8.290 nan 0.000 0.546 338 G N -0.184 108.639 108.800 0.038 0.000 3.119 338 G HA2 0.654 4.614 3.960 0.000 0.000 0.206 338 G HA3 0.654 4.614 3.960 0.000 0.000 0.206 338 G C -0.810 174.159 174.900 0.116 0.000 1.313 338 G CA -0.607 44.531 45.100 0.064 0.000 1.010 338 G HN 0.371 nan 8.290 nan 0.000 0.578 339 E N -0.669 119.632 120.200 0.167 0.000 2.408 339 E HA 0.381 4.731 4.350 0.000 0.000 0.275 339 E C -1.173 175.582 176.600 0.258 0.000 0.935 339 E CA -0.733 55.788 56.400 0.201 0.000 0.775 339 E CB 1.982 31.767 29.700 0.141 0.000 1.277 339 E HN 0.385 nan 8.360 nan 0.000 0.455 340 E N 1.366 121.682 120.200 0.192 0.000 2.442 340 E HA -0.013 4.338 4.350 0.000 0.000 0.262 340 E C -1.104 175.584 176.600 0.147 0.000 1.004 340 E CA 0.338 56.730 56.400 -0.014 0.000 0.928 340 E CB 0.806 30.478 29.700 -0.047 0.000 0.937 340 E HN 0.386 nan 8.360 nan 0.000 0.446 341 W N 1.731 122.903 121.300 -0.213 0.000 3.138 341 W HA 0.147 4.807 4.660 0.000 0.000 0.331 341 W C -0.168 176.268 176.519 -0.137 0.000 1.166 341 W CA -0.679 56.592 57.345 -0.124 0.000 1.212 341 W CB 1.872 31.290 29.460 -0.071 0.000 1.399 341 W HN 0.569 nan 8.180 nan 0.000 0.514 342 S N 1.970 117.275 115.700 -0.658 0.000 2.568 342 S HA 0.208 4.678 4.470 0.000 0.000 0.232 342 S C -0.103 174.149 174.600 -0.579 0.000 0.975 342 S CA -0.218 57.680 58.200 -0.502 0.000 0.949 342 S CB 0.574 63.544 63.200 -0.382 0.000 0.829 342 S HN 0.256 nan 8.310 nan 0.000 0.479 343 S N 0.597 115.798 115.700 -0.830 0.000 2.568 343 S HA 0.514 4.984 4.470 0.000 0.000 0.293 343 S C 0.799 175.373 174.600 -0.045 0.000 1.089 343 S CA -0.333 57.598 58.200 -0.448 0.000 0.945 343 S CB 1.760 64.669 63.200 -0.485 0.000 1.077 343 S HN 0.546 nan 8.310 nan 0.000 0.485 344 V N 1.242 121.130 119.914 -0.043 0.000 3.306 344 V HA 0.327 4.447 4.120 0.000 0.000 0.264 344 V C 0.637 176.810 176.094 0.130 0.000 1.149 344 V CA 0.441 62.783 62.300 0.071 0.000 1.143 344 V CB -0.446 31.361 31.823 -0.026 0.000 0.767 344 V HN 0.504 nan 8.190 nan 0.000 0.476 345 S N 1.027 116.754 115.700 0.046 0.000 2.593 345 S HA 0.781 5.251 4.470 0.000 0.000 0.297 345 S C -0.426 174.247 174.600 0.121 0.000 1.112 345 S CA -0.506 57.633 58.200 -0.101 0.000 1.043 345 S CB 1.357 64.393 63.200 -0.273 0.000 1.054 345 S HN 0.522 nan 8.310 nan 0.000 0.516 346 F N 0.315 120.327 119.950 0.103 0.000 2.410 346 F HA 0.747 5.274 4.527 0.000 0.000 0.324 346 F C -2.595 173.054 175.800 -0.250 0.000 1.093 346 F CA -3.056 54.835 58.000 -0.180 0.000 1.028 346 F CB -1.500 37.278 39.000 -0.370 0.000 1.309 346 F HN 0.235 nan 8.300 nan 0.000 0.499 347 P HA 0.167 nan 4.420 nan 0.000 0.268 347 P C 0.001 177.243 177.300 -0.096 0.000 1.208 347 P CA 0.110 63.108 63.100 -0.169 0.000 0.777 347 P CB 0.793 32.328 31.700 -0.275 0.000 0.875 348 A N 1.587 124.361 122.820 -0.078 0.000 2.119 348 A HA -0.008 4.312 4.320 0.000 0.000 0.216 348 A C 0.488 177.987 177.584 -0.141 0.000 1.152 348 A CA 1.067 53.041 52.037 -0.105 0.000 0.708 348 A CB -0.344 18.602 19.000 -0.091 0.000 0.805 348 A HN 0.512 nan 8.150 nan 0.000 0.460 349 D N -2.111 118.240 120.400 -0.082 0.000 2.457 349 D HA 0.354 4.994 4.640 0.000 0.000 0.240 349 D C -0.624 175.699 176.300 0.039 0.000 1.041 349 D CA -0.464 53.492 54.000 -0.073 0.000 0.861 349 D CB 0.867 41.682 40.800 0.025 0.000 1.394 349 D HN 0.379 nan 8.370 nan 0.000 0.473 350 W N 0.000 121.400 121.300 0.167 0.000 2.388 350 W HA 0.000 4.660 4.660 0.000 0.000 0.303 350 W CA 0.000 57.381 57.345 0.060 0.000 1.226 350 W CB 0.000 29.430 29.460 -0.051 0.000 1.126 350 W HN 0.000 nan 8.180 nan 0.000 0.535