REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1h1i_1_C DATA FIRST_RESID 3 DATA SEQUENCE SSLIVEDAPD HVRPYVIRHY SHARAVTVDT QLYRFYVTGP SSGYAFTLMG DATA SEQUENCE TNAPHSDALG VLPHIHQKHY ENFYCNKGSF QLWAQSGNET QQTRVLSSGD DATA SEQUENCE YGSVPRNVTH TFQIQDPDTE MTGVIVPGGF EDLFYYLGTN ATDTTHTPYI DATA SEQUENCE PXXXXXSSTT GPDSSTISTL QSFDVYAELS FTPRTDTVNG TAPANTVWHT DATA SEQUENCE GANALASTAG DPYFIANGWG PKYLNSQYGY QIVAPFVTAT QAQDTNYTLS DATA SEQUENCE TISMSTTPST VTVPTWSFPG ACAFQVQEGR VVVQIGDYAA TELGSGDVAF DATA SEQUENCE IPGGVEFKYY SEAYFSKVLF VSSGSDGLDQ NLVNGGEEWS SVSFPADW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.690 174.600 0.150 0.000 1.055 3 S CA 0.000 58.272 58.200 0.120 0.000 1.107 3 S CB 0.000 63.280 63.200 0.133 0.000 0.593 4 S N 0.877 116.699 115.700 0.204 0.000 2.619 4 S HA 0.536 5.006 4.470 0.000 0.000 0.280 4 S C 0.193 174.926 174.600 0.222 0.000 1.150 4 S CA -0.506 57.812 58.200 0.196 0.000 0.978 4 S CB 1.430 64.700 63.200 0.117 0.000 1.041 4 S HN 0.440 nan 8.310 nan 0.000 0.485 5 L N 5.847 127.207 121.223 0.227 0.000 2.043 5 L HA 0.175 4.515 4.340 0.000 0.000 0.212 5 L C 0.444 177.309 176.870 -0.009 0.000 1.075 5 L CA 1.932 56.733 54.840 -0.065 0.000 0.752 5 L CB -0.342 41.673 42.059 -0.073 0.000 0.891 5 L HN 0.757 nan 8.230 nan 0.000 0.432 6 I N 0.047 120.646 120.570 0.048 0.000 2.441 6 I HA 0.206 4.376 4.170 0.000 0.000 0.287 6 I C -0.242 175.914 176.117 0.065 0.000 1.049 6 I CA -0.322 61.012 61.300 0.056 0.000 1.381 6 I CB 0.950 38.980 38.000 0.051 0.000 1.409 6 I HN -0.053 nan 8.210 nan 0.000 0.523 7 V N 2.399 122.357 119.914 0.075 0.000 3.001 7 V HA 0.541 4.661 4.120 0.000 0.000 0.314 7 V C 0.128 176.265 176.094 0.072 0.000 1.099 7 V CA -0.642 61.683 62.300 0.041 0.000 0.989 7 V CB 1.987 33.776 31.823 -0.056 0.000 1.040 7 V HN 0.721 nan 8.190 nan 0.000 0.434 8 E N 0.952 121.196 120.200 0.073 0.000 2.340 8 E HA 0.198 4.548 4.350 0.000 0.000 0.194 8 E C -0.146 176.543 176.600 0.148 0.000 0.996 8 E CA 0.819 57.299 56.400 0.133 0.000 0.869 8 E CB 0.228 30.008 29.700 0.134 0.000 0.835 8 E HN 0.980 nan 8.360 nan 0.000 0.493 9 D N -0.727 119.717 120.400 0.073 0.000 2.601 9 D HA 0.564 5.204 4.640 0.000 0.000 0.230 9 D C -1.258 174.985 176.300 -0.095 0.000 1.106 9 D CA -0.458 53.571 54.000 0.049 0.000 0.873 9 D CB 1.708 42.554 40.800 0.076 0.000 1.515 9 D HN 0.164 nan 8.370 nan 0.000 0.468 10 A N 1.738 124.483 122.820 -0.124 0.000 2.540 10 A HA 0.361 4.681 4.320 0.000 0.000 0.239 10 A C -2.096 175.242 177.584 -0.409 0.000 1.061 10 A CA -0.593 51.211 52.037 -0.389 0.000 0.758 10 A CB -0.441 18.437 19.000 -0.203 0.000 0.991 10 A HN 0.343 nan 8.150 nan 0.000 0.502 11 P HA 0.072 nan 4.420 nan 0.000 0.269 11 P C -0.074 177.065 177.300 -0.269 0.000 1.217 11 P CA 0.065 62.914 63.100 -0.418 0.000 0.783 11 P CB 0.465 31.790 31.700 -0.624 0.000 0.898 12 D N -0.250 120.113 120.400 -0.062 0.000 2.319 12 D HA -0.024 4.616 4.640 0.000 0.000 0.230 12 D C 0.381 176.736 176.300 0.091 0.000 1.094 12 D CA 0.377 54.385 54.000 0.014 0.000 0.856 12 D CB -0.536 40.294 40.800 0.050 0.000 0.915 12 D HN 0.518 nan 8.370 nan 0.000 0.517 13 H N -2.943 116.061 119.070 -0.110 0.000 2.981 13 H HA 0.409 4.965 4.556 0.000 0.000 0.327 13 H C -1.329 173.952 175.328 -0.079 0.000 1.342 13 H CA -1.073 54.930 56.048 -0.075 0.000 1.123 13 H CB 0.427 30.178 29.762 -0.019 0.000 1.851 13 H HN -0.225 nan 8.280 nan 0.000 0.531 14 V N 2.376 122.262 119.914 -0.046 0.000 2.508 14 V HA 0.372 4.492 4.120 0.000 0.000 0.281 14 V C 0.387 176.509 176.094 0.046 0.000 1.041 14 V CA 0.174 62.466 62.300 -0.014 0.000 1.016 14 V CB 0.084 31.965 31.823 0.098 0.000 0.984 14 V HN 0.870 nan 8.190 nan 0.000 0.478 15 R N 4.013 124.577 120.500 0.106 0.000 2.709 15 R HA 0.533 4.873 4.340 0.000 0.000 0.270 15 R C -3.364 173.101 176.300 0.274 0.000 1.038 15 R CA -1.964 54.237 56.100 0.168 0.000 0.872 15 R CB 0.953 31.294 30.300 0.068 0.000 1.259 15 R HN 0.294 nan 8.270 nan 0.000 0.473 16 P HA 0.053 nan 4.420 nan 0.000 0.265 16 P C -1.552 175.708 177.300 -0.066 0.000 1.193 16 P CA 0.242 63.319 63.100 -0.038 0.000 0.765 16 P CB 0.061 31.649 31.700 -0.186 0.000 0.823 17 Y N 0.046 120.254 120.300 -0.153 0.000 2.656 17 Y HA 0.717 5.267 4.550 0.000 0.000 0.334 17 Y C -1.912 173.898 175.900 -0.151 0.000 1.179 17 Y CA -1.429 56.558 58.100 -0.189 0.000 1.050 17 Y CB 0.664 39.047 38.460 -0.128 0.000 1.308 17 Y HN 0.071 nan 8.280 nan 0.000 0.456 18 V N 3.687 123.609 119.914 0.013 0.000 2.604 18 V HA 0.551 4.671 4.120 0.000 0.000 0.305 18 V C -0.890 175.278 176.094 0.125 0.000 1.043 18 V CA -0.819 61.442 62.300 -0.064 0.000 0.888 18 V CB 1.938 33.700 31.823 -0.101 0.000 0.995 18 V HN 0.820 nan 8.190 nan 0.000 0.429 19 I N 4.513 125.138 120.570 0.093 0.000 2.447 19 I HA 0.566 4.736 4.170 0.000 0.000 0.287 19 I C -0.026 176.111 176.117 0.033 0.000 1.023 19 I CA -0.625 60.767 61.300 0.154 0.000 1.083 19 I CB 1.139 39.336 38.000 0.328 0.000 1.245 19 I HN 0.537 nan 8.210 nan 0.000 0.434 20 R N 5.236 125.775 120.500 0.065 0.000 2.641 20 R HA 0.153 4.493 4.340 0.000 0.000 0.269 20 R C -0.055 176.284 176.300 0.064 0.000 1.074 20 R CA -0.304 55.817 56.100 0.035 0.000 1.133 20 R CB 0.216 30.552 30.300 0.061 0.000 1.029 20 R HN 0.701 nan 8.270 nan 0.000 0.488 21 H N 1.799 120.777 119.070 -0.153 0.000 3.094 21 H HA -0.157 4.399 4.556 0.000 0.000 0.320 21 H C 0.020 175.343 175.328 -0.009 0.000 1.000 21 H CA 0.522 56.407 56.048 -0.271 0.000 1.413 21 H CB 0.191 29.731 29.762 -0.371 0.000 1.405 21 H HN 0.500 nan 8.280 nan 0.000 0.586 22 Y N 0.421 120.836 120.300 0.191 0.000 4.604 22 Y HA -0.317 4.234 4.550 0.000 0.000 0.230 22 Y C 0.985 177.044 175.900 0.265 0.000 1.066 22 Y CA 0.590 58.760 58.100 0.116 0.000 1.990 22 Y CB -2.344 36.081 38.460 -0.059 0.000 1.619 22 Y HN 0.404 nan 8.280 nan 0.000 0.649 23 S N -0.065 115.896 115.700 0.435 0.000 2.580 23 S HA -0.062 4.408 4.470 0.000 0.000 0.266 23 S C 1.609 176.414 174.600 0.341 0.000 1.354 23 S CA 0.056 58.510 58.200 0.423 0.000 1.008 23 S CB 0.441 63.839 63.200 0.329 0.000 0.898 23 S HN 0.637 nan 8.310 nan 0.000 0.555 24 H N 1.835 121.034 119.070 0.215 0.000 2.319 24 H HA -0.176 4.380 4.556 0.000 0.000 0.297 24 H C 1.289 176.627 175.328 0.017 0.000 1.097 24 H CA 1.595 57.666 56.048 0.038 0.000 1.285 24 H CB -0.495 29.269 29.762 0.005 0.000 1.368 24 H HN 0.872 nan 8.280 nan 0.000 0.495 25 A N 0.965 123.778 122.820 -0.011 0.000 2.640 25 A HA -0.260 4.060 4.320 0.000 0.000 0.300 25 A C 0.959 178.482 177.584 -0.100 0.000 1.499 25 A CA 1.356 53.348 52.037 -0.076 0.000 0.759 25 A CB -2.301 16.547 19.000 -0.253 0.000 1.048 25 A HN 0.791 nan 8.150 nan 0.000 0.450 26 R N -3.409 117.030 120.500 -0.101 0.000 3.405 26 R HA -0.227 4.113 4.340 0.000 0.000 0.258 26 R C 0.525 176.807 176.300 -0.030 0.000 1.030 26 R CA 0.921 57.012 56.100 -0.017 0.000 0.691 26 R CB -2.076 28.290 30.300 0.109 0.000 1.093 26 R HN 2.209 nan 8.270 nan 0.000 0.448 27 A N 0.410 122.925 122.820 -0.510 0.000 2.565 27 A HA 0.294 4.614 4.320 0.000 0.000 0.237 27 A C 0.679 178.269 177.584 0.011 0.000 1.053 27 A CA 0.482 52.362 52.037 -0.263 0.000 0.755 27 A CB 0.415 19.194 19.000 -0.368 0.000 0.980 27 A HN 0.550 nan 8.150 nan 0.000 0.506 28 V N 0.213 120.212 119.914 0.141 0.000 3.040 28 V HA 0.926 5.046 4.120 0.000 0.000 0.312 28 V C -0.050 176.140 176.094 0.160 0.000 1.115 28 V CA -0.123 62.278 62.300 0.168 0.000 0.998 28 V CB 1.669 33.645 31.823 0.255 0.000 1.042 28 V HN 1.268 nan 8.190 nan 0.000 0.433 29 T N -0.231 114.403 114.554 0.132 0.000 2.859 29 T HA 0.777 5.128 4.350 0.000 0.000 0.281 29 T C -0.594 174.193 174.700 0.145 0.000 1.005 29 T CA -0.688 61.499 62.100 0.145 0.000 1.025 29 T CB 1.496 70.417 68.868 0.088 0.000 0.977 29 T HN 0.986 nan 8.240 nan 0.000 0.458 30 V N 4.137 124.173 119.914 0.204 0.000 2.325 30 V HA 0.318 4.438 4.120 0.000 0.000 0.280 30 V C 0.203 176.364 176.094 0.113 0.000 1.016 30 V CA -0.422 61.964 62.300 0.144 0.000 0.818 30 V CB 0.049 31.989 31.823 0.195 0.000 1.019 30 V HN 1.132 nan 8.190 nan 0.000 0.434 31 D N 3.167 123.599 120.400 0.054 0.000 3.927 31 D HA -0.301 4.339 4.640 0.000 0.000 0.142 31 D C 1.684 178.005 176.300 0.036 0.000 0.830 31 D CA 2.447 56.467 54.000 0.033 0.000 1.091 31 D CB -0.736 40.076 40.800 0.019 0.000 0.495 31 D HN 0.757 nan 8.370 nan 0.000 0.489 32 T N -1.398 113.164 114.554 0.013 0.000 3.113 32 T HA 0.082 4.432 4.350 0.000 0.000 0.256 32 T C 0.914 175.578 174.700 -0.061 0.000 1.131 32 T CA 0.535 62.621 62.100 -0.024 0.000 1.074 32 T CB 0.098 68.920 68.868 -0.078 0.000 0.944 32 T HN 0.285 nan 8.240 nan 0.000 0.516 33 Q N 0.814 120.612 119.800 -0.003 0.000 2.243 33 Q HA 0.620 4.960 4.340 0.000 0.000 0.252 33 Q C -1.126 174.863 176.000 -0.019 0.000 0.909 33 Q CA -0.493 55.274 55.803 -0.059 0.000 0.922 33 Q CB 2.020 30.781 28.738 0.039 0.000 1.215 33 Q HN 0.370 nan 8.270 nan 0.000 0.427 34 L N 3.228 124.374 121.223 -0.129 0.000 2.325 34 L HA 0.445 4.785 4.340 0.000 0.000 0.281 34 L C -1.636 175.067 176.870 -0.278 0.000 1.004 34 L CA -0.733 54.065 54.840 -0.069 0.000 0.823 34 L CB 0.693 42.754 42.059 0.002 0.000 1.236 34 L HN 0.619 nan 8.230 nan 0.000 0.415 35 Y N 4.300 124.437 120.300 -0.272 0.000 2.330 35 Y HA 0.548 5.098 4.550 -0.000 0.000 0.336 35 Y C -0.019 175.374 175.900 -0.845 0.000 1.036 35 Y CA -0.525 57.227 58.100 -0.580 0.000 1.125 35 Y CB 1.481 39.548 38.460 -0.655 0.000 1.194 35 Y HN 0.427 nan 8.280 nan 0.000 0.469 36 R N 2.983 122.941 120.500 -0.902 0.000 2.534 36 R HA 0.473 4.813 4.340 0.000 0.000 0.301 36 R C -1.804 173.753 176.300 -1.239 0.000 0.961 36 R CA -0.857 54.641 56.100 -1.004 0.000 0.871 36 R CB 1.392 31.184 30.300 -0.846 0.000 1.170 36 R HN 0.488 nan 8.270 nan 0.000 0.446 37 F N 3.220 122.966 119.950 -0.339 0.000 2.300 37 F HA 0.281 4.808 4.527 -0.000 0.000 0.364 37 F C 0.443 176.163 175.800 -0.133 0.000 1.090 37 F CA -0.644 57.251 58.000 -0.175 0.000 1.200 37 F CB 0.289 39.282 39.000 -0.011 0.000 1.493 37 F HN 0.568 nan 8.300 nan 0.000 0.518 38 Y N 0.704 121.071 120.300 0.111 0.000 2.263 38 Y HA 0.060 4.610 4.550 0.000 0.000 0.292 38 Y C 0.938 176.937 175.900 0.165 0.000 1.130 38 Y CA 0.340 58.509 58.100 0.115 0.000 1.179 38 Y CB -0.063 38.435 38.460 0.063 0.000 0.998 38 Y HN 0.084 nan 8.280 nan 0.000 0.532 39 V N 0.679 120.763 119.914 0.284 0.000 2.577 39 V HA 0.428 4.548 4.120 0.000 0.000 0.303 39 V C -0.038 176.102 176.094 0.077 0.000 1.042 39 V CA -0.767 61.620 62.300 0.145 0.000 0.872 39 V CB 1.600 33.520 31.823 0.162 0.000 0.998 39 V HN 0.201 nan 8.190 nan 0.000 0.423 40 T N 0.961 115.482 114.554 -0.056 0.000 2.905 40 T HA 0.604 4.954 4.350 0.000 0.000 0.283 40 T C 1.327 175.913 174.700 -0.189 0.000 1.031 40 T CA 0.095 62.160 62.100 -0.058 0.000 1.002 40 T CB 1.698 70.543 68.868 -0.038 0.000 1.200 40 T HN 0.705 nan 8.240 nan 0.000 0.560 41 G N 0.745 109.467 108.800 -0.130 0.000 2.480 41 G HA2 -0.047 3.913 3.960 0.000 0.000 0.216 41 G HA3 -0.047 3.913 3.960 0.000 0.000 0.216 41 G C -0.952 173.518 174.900 -0.717 0.000 1.200 41 G CA 0.808 45.767 45.100 -0.235 0.000 0.782 41 G HN 0.628 nan 8.290 nan 0.000 0.554 42 P HA -0.086 nan 4.420 nan 0.000 0.217 42 P C 2.356 179.400 177.300 -0.426 0.000 1.150 42 P CA 2.147 64.992 63.100 -0.424 0.000 0.832 42 P CB -0.145 31.487 31.700 -0.113 0.000 0.787 43 S N -1.060 114.396 115.700 -0.405 0.000 2.453 43 S HA -0.058 4.412 4.470 0.000 0.000 0.231 43 S C 1.771 175.953 174.600 -0.697 0.000 1.005 43 S CA 1.235 59.140 58.200 -0.492 0.000 0.949 43 S CB -1.199 61.714 63.200 -0.478 0.000 0.774 43 S HN 0.212 nan 8.310 nan 0.000 0.510 44 S N -0.333 114.967 115.700 -0.667 0.000 2.539 44 S HA 0.497 4.967 4.470 0.000 0.000 0.221 44 S C 1.326 175.710 174.600 -0.361 0.000 0.987 44 S CA 0.295 58.131 58.200 -0.607 0.000 0.929 44 S CB -0.327 62.380 63.200 -0.822 0.000 0.832 44 S HN 1.457 nan 8.310 nan 0.000 0.492 45 G N 1.199 109.715 108.800 -0.474 0.000 2.273 45 G HA2 -0.321 3.639 3.960 0.000 0.000 0.280 45 G HA3 -0.321 3.639 3.960 0.000 0.000 0.280 45 G C 0.249 174.995 174.900 -0.257 0.000 1.047 45 G CA 0.129 45.011 45.100 -0.362 0.000 0.869 45 G HN 0.898 nan 8.290 nan 0.000 0.502 46 Y N -4.826 115.421 120.300 -0.088 0.000 4.729 46 Y HA -0.287 4.263 4.550 -0.000 0.000 0.239 46 Y C 2.194 178.053 175.900 -0.068 0.000 1.043 46 Y CA 1.210 59.276 58.100 -0.057 0.000 2.045 46 Y CB -1.893 36.562 38.460 -0.008 0.000 1.599 46 Y HN 1.112 nan 8.280 nan 0.000 0.655 47 A N 0.085 122.818 122.820 -0.145 0.000 1.873 47 A HA 0.334 4.654 4.320 0.000 0.000 0.215 47 A C 0.526 178.108 177.584 -0.003 0.000 1.186 47 A CA 2.062 54.035 52.037 -0.106 0.000 0.616 47 A CB -0.185 18.677 19.000 -0.231 0.000 0.823 47 A HN 0.787 nan 8.150 nan 0.000 0.442 48 F N -4.978 114.972 119.950 0.000 0.000 2.770 48 F HA 0.602 5.129 4.527 0.000 0.000 0.313 48 F C -0.936 174.861 175.800 -0.005 0.000 1.154 48 F CA -1.027 56.950 58.000 -0.037 0.000 0.923 48 F CB 0.694 39.623 39.000 -0.118 0.000 1.301 48 F HN -0.278 nan 8.300 nan 0.000 0.449 49 T N 2.611 117.329 114.554 0.273 0.000 2.807 49 T HA 0.651 5.001 4.350 0.000 0.000 0.279 49 T C -1.378 173.475 174.700 0.255 0.000 0.993 49 T CA -0.447 61.788 62.100 0.224 0.000 0.970 49 T CB 1.465 70.465 68.868 0.220 0.000 0.950 49 T HN 0.799 nan 8.240 nan 0.000 0.441 50 L N 5.858 127.235 121.223 0.257 0.000 2.343 50 L HA 0.717 5.057 4.340 0.000 0.000 0.278 50 L C -0.682 176.315 176.870 0.212 0.000 0.996 50 L CA -0.714 54.247 54.840 0.203 0.000 0.831 50 L CB 0.784 42.961 42.059 0.196 0.000 1.232 50 L HN 0.724 nan 8.230 nan 0.000 0.413 51 M N 3.334 123.014 119.600 0.134 0.000 2.591 51 M HA 0.837 5.317 4.480 0.000 0.000 0.306 51 M C -0.534 175.755 176.300 -0.018 0.000 1.190 51 M CA -0.632 54.665 55.300 -0.005 0.000 0.889 51 M CB 2.017 34.580 32.600 -0.061 0.000 1.728 51 M HN 0.488 nan 8.290 nan 0.000 0.458 52 G N 0.659 109.368 108.800 -0.153 0.000 2.416 52 G HA2 0.690 4.650 3.960 0.000 0.000 0.329 52 G HA3 0.690 4.650 3.960 0.000 0.000 0.329 52 G C -1.353 173.372 174.900 -0.292 0.000 1.173 52 G CA -0.543 44.528 45.100 -0.049 0.000 0.929 52 G HN 0.723 nan 8.290 nan 0.000 0.475 53 T N 1.677 116.046 114.554 -0.310 0.000 2.840 53 T HA 0.398 4.748 4.350 0.000 0.000 0.287 53 T C -0.416 174.126 174.700 -0.264 0.000 0.991 53 T CA -0.542 61.230 62.100 -0.548 0.000 0.964 53 T CB 1.130 69.501 68.868 -0.828 0.000 0.954 53 T HN 0.478 nan 8.240 nan 0.000 0.438 54 N N 1.541 120.144 118.700 -0.163 0.000 2.399 54 N HA 0.789 5.529 4.740 0.000 0.000 0.295 54 N C -0.888 174.560 175.510 -0.103 0.000 1.048 54 N CA -0.517 52.553 53.050 0.034 0.000 0.886 54 N CB 1.701 40.335 38.487 0.245 0.000 1.185 54 N HN 0.847 nan 8.380 nan 0.000 0.487 55 A N 1.924 124.604 122.820 -0.233 0.000 2.604 55 A HA 0.697 5.017 4.320 0.000 0.000 0.295 55 A C -2.941 174.228 177.584 -0.692 0.000 1.067 55 A CA -1.175 50.511 52.037 -0.585 0.000 0.683 55 A CB 1.420 20.261 19.000 -0.265 0.000 1.281 55 A HN 0.443 nan 8.150 nan 0.000 0.407 56 P HA 0.267 nan 4.420 nan 0.000 0.278 56 P C -0.438 176.820 177.300 -0.071 0.000 1.266 56 P CA -0.136 62.767 63.100 -0.328 0.000 0.807 56 P CB 0.308 31.874 31.700 -0.222 0.000 1.094 57 H N -0.010 119.062 119.070 0.002 0.000 3.115 57 H HA 0.175 4.731 4.556 -0.000 0.000 0.324 57 H C -0.375 174.968 175.328 0.026 0.000 1.007 57 H CA 0.984 57.055 56.048 0.039 0.000 1.385 57 H CB 0.089 29.883 29.762 0.054 0.000 1.351 57 H HN 0.252 nan 8.280 nan 0.000 0.592 58 S N 2.698 117.956 115.700 -0.737 0.000 2.536 58 S HA 0.185 4.655 4.470 0.000 0.000 0.287 58 S C 0.140 174.374 174.600 -0.610 0.000 1.101 58 S CA -0.863 57.026 58.200 -0.518 0.000 0.950 58 S CB 1.206 64.284 63.200 -0.203 0.000 1.056 58 S HN 0.805 nan 8.310 nan 0.000 0.481 59 D N 2.212 122.464 120.400 -0.247 0.000 2.347 59 D HA 0.218 4.858 4.640 0.000 0.000 0.215 59 D C 0.723 177.001 176.300 -0.035 0.000 0.976 59 D CA 0.586 54.563 54.000 -0.037 0.000 0.884 59 D CB 0.193 41.035 40.800 0.071 0.000 0.915 59 D HN 0.565 nan 8.370 nan 0.000 0.526 60 A N 0.143 122.922 122.820 -0.068 0.000 2.299 60 A HA 0.547 4.867 4.320 0.000 0.000 0.332 60 A C 0.091 177.629 177.584 -0.077 0.000 1.131 60 A CA -0.617 51.382 52.037 -0.064 0.000 0.844 60 A CB 0.891 19.853 19.000 -0.064 0.000 1.251 60 A HN 0.065 nan 8.150 nan 0.000 0.486 61 L N 0.797 121.954 121.223 -0.111 0.000 2.529 61 L HA 0.082 4.422 4.340 0.000 0.000 0.287 61 L C 1.708 178.456 176.870 -0.204 0.000 1.241 61 L CA 0.457 55.200 54.840 -0.162 0.000 0.857 61 L CB 0.399 42.325 42.059 -0.223 0.000 1.113 61 L HN 0.972 nan 8.230 nan 0.000 0.504 62 G N 1.985 110.565 108.800 -0.367 0.000 2.712 62 G HA2 0.201 4.161 3.960 0.000 0.000 0.212 62 G HA3 0.201 4.161 3.960 0.000 0.000 0.212 62 G C 0.061 174.642 174.900 -0.531 0.000 1.142 62 G CA 0.370 45.181 45.100 -0.482 0.000 0.789 62 G HN 0.376 nan 8.290 nan 0.000 0.535 63 V N -0.309 119.305 119.914 -0.500 0.000 3.108 63 V HA 0.372 4.492 4.120 0.000 0.000 0.287 63 V C -1.051 174.941 176.094 -0.171 0.000 1.436 63 V CA -1.145 61.001 62.300 -0.257 0.000 1.001 63 V CB 1.792 33.526 31.823 -0.149 0.000 1.141 63 V HN 0.077 nan 8.190 nan 0.000 0.443 64 L N 5.850 127.014 121.223 -0.098 0.000 2.461 64 L HA 0.333 4.673 4.340 0.000 0.000 0.272 64 L C -2.088 174.782 176.870 0.001 0.000 1.197 64 L CA -1.295 53.507 54.840 -0.064 0.000 0.836 64 L CB 0.717 42.745 42.059 -0.053 0.000 1.105 64 L HN 0.507 nan 8.230 nan 0.000 0.477 65 P HA 0.029 nan 4.420 nan 0.000 0.266 65 P C -1.085 176.152 177.300 -0.105 0.000 1.195 65 P CA 0.486 63.487 63.100 -0.165 0.000 0.768 65 P CB 0.414 32.034 31.700 -0.133 0.000 0.838 66 H N 0.988 119.826 119.070 -0.386 0.000 2.932 66 H HA 0.571 5.127 4.556 0.000 0.000 0.307 66 H C -1.587 173.523 175.328 -0.364 0.000 1.391 66 H CA -0.853 55.013 56.048 -0.302 0.000 1.130 66 H CB 0.527 30.139 29.762 -0.250 0.000 1.836 66 H HN 0.195 nan 8.280 nan 0.000 0.522 67 I N 1.089 121.583 120.570 -0.127 0.000 2.785 67 I HA 0.251 4.421 4.170 0.000 0.000 0.302 67 I C -0.661 175.452 176.117 -0.007 0.000 1.069 67 I CA -0.857 60.393 61.300 -0.084 0.000 1.045 67 I CB 2.183 40.184 38.000 0.003 0.000 1.236 67 I HN 0.493 nan 8.210 nan 0.000 0.429 68 H N 5.095 124.377 119.070 0.354 0.000 2.481 68 H HA 0.304 4.860 4.556 0.000 0.000 0.333 68 H C -0.369 175.098 175.328 0.231 0.000 1.066 68 H CA -0.447 55.818 56.048 0.361 0.000 1.209 68 H CB 1.983 31.919 29.762 0.290 0.000 1.445 68 H HN 0.578 nan 8.280 nan 0.000 0.488 69 Q N 1.249 121.259 119.800 0.350 0.000 2.331 69 Q HA 0.042 4.382 4.340 0.000 0.000 0.203 69 Q C 0.649 176.734 176.000 0.142 0.000 0.944 69 Q CA 0.812 56.693 55.803 0.131 0.000 0.892 69 Q CB 0.602 29.322 28.738 -0.030 0.000 0.983 69 Q HN 0.447 nan 8.270 nan 0.000 0.482 70 K N -0.759 119.768 120.400 0.212 0.000 2.438 70 K HA 0.164 4.484 4.320 0.000 0.000 0.206 70 K C -0.598 175.920 176.600 -0.136 0.000 1.081 70 K CA 0.023 56.334 56.287 0.039 0.000 1.053 70 K CB 0.942 33.440 32.500 -0.004 0.000 0.908 70 K HN 0.094 nan 8.250 nan 0.000 0.556 71 H N -0.820 118.315 119.070 0.109 0.000 2.495 71 H HA 0.226 4.782 4.556 0.000 0.000 0.348 71 H C -1.562 173.794 175.328 0.048 0.000 1.113 71 H CA -0.649 55.403 56.048 0.006 0.000 1.195 71 H CB 1.182 30.786 29.762 -0.263 0.000 1.521 71 H HN -0.079 nan 8.280 nan 0.000 0.509 72 Y N 1.592 121.919 120.300 0.046 0.000 2.326 72 Y HA 0.267 4.817 4.550 0.000 0.000 0.337 72 Y C -0.108 175.768 175.900 -0.040 0.000 1.023 72 Y CA -0.586 57.548 58.100 0.056 0.000 1.143 72 Y CB 0.838 39.394 38.460 0.159 0.000 1.183 72 Y HN 0.664 nan 8.280 nan 0.000 0.485 73 E N 4.252 124.565 120.200 0.188 0.000 2.195 73 E HA 0.401 4.752 4.350 0.000 0.000 0.271 73 E C -1.312 175.354 176.600 0.110 0.000 0.923 73 E CA -0.737 55.674 56.400 0.019 0.000 0.790 73 E CB 0.821 30.469 29.700 -0.086 0.000 1.155 73 E HN 0.653 nan 8.360 nan 0.000 0.402 74 N N 3.279 121.959 118.700 -0.033 0.000 2.295 74 N HA 0.323 5.063 4.740 0.000 0.000 0.293 74 N C -1.554 173.896 175.510 -0.099 0.000 1.040 74 N CA -0.418 52.696 53.050 0.106 0.000 0.840 74 N CB 1.197 39.876 38.487 0.319 0.000 1.468 74 N HN 0.280 nan 8.380 nan 0.000 0.478 75 F N 1.904 121.900 119.950 0.076 0.000 2.449 75 F HA 0.351 4.878 4.527 -0.000 0.000 0.342 75 F C -0.352 175.649 175.800 0.335 0.000 1.127 75 F CA -0.738 57.367 58.000 0.175 0.000 0.975 75 F CB 1.161 40.272 39.000 0.185 0.000 1.146 75 F HN 0.379 nan 8.300 nan 0.000 0.444 76 Y N 3.397 123.945 120.300 0.415 0.000 2.391 76 Y HA 0.482 5.032 4.550 0.000 0.000 0.341 76 Y C -0.930 175.234 175.900 0.439 0.000 0.965 76 Y CA -1.530 56.814 58.100 0.406 0.000 1.067 76 Y CB 1.418 40.085 38.460 0.345 0.000 1.199 76 Y HN 0.706 nan 8.280 nan 0.000 0.450 77 C N 7.384 126.633 119.300 -0.085 0.000 2.225 77 C HA 0.333 4.793 4.460 0.000 0.000 0.328 77 C C 0.712 175.654 174.990 -0.081 0.000 1.187 77 C CA -0.454 58.627 59.018 0.105 0.000 1.665 77 C CB -1.591 26.089 27.740 -0.101 0.000 2.253 77 C HN 1.066 nan 8.230 nan 0.000 0.497 78 N N 2.986 121.795 118.700 0.181 0.000 2.216 78 N HA 0.030 4.770 4.740 0.000 0.000 0.183 78 N C -0.100 175.508 175.510 0.163 0.000 1.017 78 N CA 1.040 54.217 53.050 0.211 0.000 0.861 78 N CB 0.049 38.690 38.487 0.257 0.000 0.986 78 N HN 0.880 nan 8.380 nan 0.000 0.428 79 K N -2.634 117.872 120.400 0.177 0.000 2.615 79 K HA 0.577 4.897 4.320 0.000 0.000 0.291 79 K C 0.049 176.752 176.600 0.171 0.000 1.017 79 K CA -0.665 55.718 56.287 0.159 0.000 0.882 79 K CB 1.164 33.774 32.500 0.184 0.000 1.522 79 K HN 0.023 nan 8.250 nan 0.000 0.412 80 G N 0.659 109.543 108.800 0.140 0.000 2.528 80 G HA2 -0.048 3.912 3.960 0.000 0.000 0.262 80 G HA3 -0.048 3.912 3.960 0.000 0.000 0.262 80 G C -0.632 174.338 174.900 0.117 0.000 1.200 80 G CA 0.101 45.288 45.100 0.144 0.000 0.951 80 G HN 1.931 nan 8.290 nan 0.000 0.566 81 S N -1.157 114.636 115.700 0.155 0.000 2.558 81 S HA 0.802 5.272 4.470 0.000 0.000 0.277 81 S C -0.890 173.828 174.600 0.198 0.000 1.143 81 S CA 0.076 58.319 58.200 0.072 0.000 0.865 81 S CB 1.902 65.115 63.200 0.022 0.000 1.102 81 S HN 2.302 nan 8.310 nan 0.000 0.454 82 F N -0.755 119.233 119.950 0.063 0.000 2.619 82 F HA 0.755 5.282 4.527 0.000 0.000 0.308 82 F C -0.769 175.026 175.800 -0.007 0.000 1.097 82 F CA -1.024 57.018 58.000 0.070 0.000 0.953 82 F CB 1.556 40.619 39.000 0.105 0.000 1.287 82 F HN 0.773 nan 8.300 nan 0.000 0.446 83 Q N 2.303 122.173 119.800 0.118 0.000 2.259 83 Q HA 0.636 4.976 4.340 0.000 0.000 0.249 83 Q C -1.815 174.111 176.000 -0.123 0.000 0.914 83 Q CA -0.903 54.749 55.803 -0.251 0.000 0.904 83 Q CB 1.709 30.125 28.738 -0.537 0.000 1.213 83 Q HN 0.827 nan 8.270 nan 0.000 0.428 84 L N 4.380 125.382 121.223 -0.369 0.000 2.385 84 L HA 0.588 4.928 4.340 0.000 0.000 0.273 84 L C -1.914 174.820 176.870 -0.227 0.000 0.990 84 L CA -0.219 54.563 54.840 -0.096 0.000 0.821 84 L CB 1.341 43.373 42.059 -0.045 0.000 1.279 84 L HN 0.681 nan 8.230 nan 0.000 0.412 85 W N 4.856 126.200 121.300 0.072 0.000 2.666 85 W HA 0.830 5.490 4.660 0.000 0.000 0.334 85 W C -0.565 176.040 176.519 0.143 0.000 1.051 85 W CA -0.997 56.428 57.345 0.134 0.000 1.224 85 W CB 2.296 31.908 29.460 0.253 0.000 1.405 85 W HN 0.750 nan 8.180 nan 0.000 0.513 86 A N 2.413 125.471 122.820 0.396 0.000 2.547 86 A HA 0.589 4.909 4.320 0.000 0.000 0.297 86 A C -1.532 176.191 177.584 0.232 0.000 1.056 86 A CA -0.622 51.549 52.037 0.223 0.000 0.688 86 A CB 2.519 21.588 19.000 0.116 0.000 1.282 86 A HN 0.582 nan 8.150 nan 0.000 0.400 87 Q N 1.056 120.936 119.800 0.134 0.000 2.280 87 Q HA 0.541 4.881 4.340 0.000 0.000 0.259 87 Q C -1.325 174.718 176.000 0.071 0.000 0.964 87 Q CA -0.248 55.652 55.803 0.162 0.000 0.844 87 Q CB 1.974 30.903 28.738 0.317 0.000 1.334 87 Q HN 0.910 nan 8.270 nan 0.000 0.423 88 S N 2.626 118.362 115.700 0.059 0.000 2.525 88 S HA 0.694 5.164 4.470 0.000 0.000 0.278 88 S C 0.866 175.492 174.600 0.044 0.000 1.234 88 S CA 0.750 58.969 58.200 0.032 0.000 1.058 88 S CB 0.795 64.009 63.200 0.023 0.000 0.983 88 S HN 0.987 nan 8.310 nan 0.000 0.495 89 G N 4.704 113.523 108.800 0.031 0.000 2.672 89 G HA2 -0.392 3.568 3.960 0.000 0.000 0.356 89 G HA3 -0.392 3.568 3.960 0.000 0.000 0.356 89 G C 0.366 175.295 174.900 0.047 0.000 1.312 89 G CA 1.096 46.215 45.100 0.033 0.000 0.980 89 G HN 1.208 nan 8.290 nan 0.000 0.540 90 N N 1.357 120.082 118.700 0.041 0.000 2.295 90 N HA 0.237 4.977 4.740 0.000 0.000 0.221 90 N C 0.338 175.875 175.510 0.046 0.000 1.129 90 N CA 0.681 53.757 53.050 0.043 0.000 0.836 90 N CB 0.247 38.752 38.487 0.032 0.000 1.040 90 N HN 0.781 nan 8.380 nan 0.000 0.494 91 E N 0.034 120.266 120.200 0.054 0.000 2.392 91 E HA 0.127 4.477 4.350 0.000 0.000 0.256 91 E C -0.223 176.417 176.600 0.068 0.000 1.145 91 E CA -0.165 56.269 56.400 0.057 0.000 0.929 91 E CB 0.527 30.264 29.700 0.061 0.000 0.998 91 E HN 0.139 nan 8.360 nan 0.000 0.442 92 T N 2.272 116.863 114.554 0.061 0.000 2.933 92 T HA -0.104 4.246 4.350 0.000 0.000 0.306 92 T C 0.144 174.898 174.700 0.091 0.000 1.045 92 T CA 0.335 62.471 62.100 0.060 0.000 1.143 92 T CB 0.409 69.305 68.868 0.048 0.000 1.003 92 T HN 0.343 nan 8.240 nan 0.000 0.540 93 Q N 2.590 122.448 119.800 0.097 0.000 2.297 93 Q HA 0.050 4.391 4.340 0.000 0.000 0.267 93 Q C -0.363 175.715 176.000 0.129 0.000 1.006 93 Q CA -0.217 55.680 55.803 0.156 0.000 0.896 93 Q CB 0.417 29.236 28.738 0.135 0.000 1.186 93 Q HN 0.491 nan 8.270 nan 0.000 0.392 94 Q N 2.149 122.050 119.800 0.168 0.000 2.266 94 Q HA 0.442 4.782 4.340 0.000 0.000 0.261 94 Q C -0.843 175.130 176.000 -0.045 0.000 0.985 94 Q CA -0.256 55.588 55.803 0.068 0.000 0.873 94 Q CB 2.310 31.189 28.738 0.234 0.000 1.306 94 Q HN 0.666 nan 8.270 nan 0.000 0.447 95 T N 1.734 116.067 114.554 -0.368 0.000 2.956 95 T HA 0.672 5.022 4.350 0.000 0.000 0.312 95 T C -1.344 172.764 174.700 -0.987 0.000 1.151 95 T CA -0.674 61.021 62.100 -0.675 0.000 1.024 95 T CB 0.990 69.390 68.868 -0.780 0.000 1.140 95 T HN 0.379 nan 8.240 nan 0.000 0.473 96 R N 2.342 122.131 120.500 -1.185 0.000 2.740 96 R HA 0.581 4.921 4.340 0.000 0.000 0.273 96 R C -1.385 174.412 176.300 -0.838 0.000 0.998 96 R CA -0.738 54.577 56.100 -1.309 0.000 0.900 96 R CB 1.859 30.872 30.300 -2.144 0.000 1.223 96 R HN 0.480 nan 8.270 nan 0.000 0.466 97 V N 3.664 123.261 119.914 -0.528 0.000 2.333 97 V HA 0.275 4.395 4.120 0.000 0.000 0.274 97 V C -0.099 175.982 176.094 -0.022 0.000 1.028 97 V CA -0.733 61.413 62.300 -0.258 0.000 0.851 97 V CB 1.045 32.789 31.823 -0.132 0.000 1.000 97 V HN 0.404 nan 8.190 nan 0.000 0.456 98 L N 5.657 126.734 121.223 -0.242 0.000 2.305 98 L HA 0.502 4.842 4.340 0.000 0.000 0.281 98 L C 0.749 177.493 176.870 -0.209 0.000 1.085 98 L CA 0.925 55.670 54.840 -0.159 0.000 0.813 98 L CB 1.440 43.139 42.059 -0.600 0.000 1.157 98 L HN 0.858 nan 8.230 nan 0.000 0.436 99 S N 0.383 116.065 115.700 -0.031 0.000 2.776 99 S HA 0.571 5.041 4.470 0.000 0.000 0.306 99 S C -0.041 174.537 174.600 -0.037 0.000 1.114 99 S CA -0.915 57.253 58.200 -0.053 0.000 0.973 99 S CB 0.847 64.009 63.200 -0.064 0.000 1.250 99 S HN 0.405 nan 8.310 nan 0.000 0.549 100 S N 0.617 116.312 115.700 -0.007 0.000 2.544 100 S HA 0.449 4.919 4.470 0.000 0.000 0.290 100 S C 1.330 175.921 174.600 -0.014 0.000 1.276 100 S CA 0.595 58.794 58.200 -0.001 0.000 1.075 100 S CB -0.254 62.974 63.200 0.048 0.000 0.849 100 S HN 1.790 nan 8.310 nan 0.000 0.494 101 G N 3.050 111.765 108.800 -0.141 0.000 2.176 101 G HA2 -0.199 3.761 3.960 0.000 0.000 0.253 101 G HA3 -0.199 3.761 3.960 0.000 0.000 0.253 101 G C -0.320 174.517 174.900 -0.105 0.000 0.979 101 G CA -0.084 44.958 45.100 -0.097 0.000 0.641 101 G HN 0.636 nan 8.290 nan 0.000 0.530 102 D N -0.640 119.678 120.400 -0.136 0.000 2.329 102 D HA 0.598 5.238 4.640 0.000 0.000 0.246 102 D C -0.206 176.116 176.300 0.036 0.000 1.111 102 D CA 0.170 54.188 54.000 0.031 0.000 0.941 102 D CB 1.067 41.969 40.800 0.170 0.000 1.169 102 D HN 0.276 nan 8.370 nan 0.000 0.441 103 Y N -0.675 119.650 120.300 0.042 0.000 2.457 103 Y HA 0.543 5.093 4.550 0.000 0.000 0.343 103 Y C -0.632 175.315 175.900 0.078 0.000 0.994 103 Y CA -0.858 57.211 58.100 -0.051 0.000 1.031 103 Y CB 2.001 40.066 38.460 -0.659 0.000 1.246 103 Y HN 0.346 nan 8.280 nan 0.000 0.449 104 G N 2.798 111.130 108.800 -0.781 0.000 2.609 104 G HA2 0.467 4.427 3.960 0.000 0.000 0.308 104 G HA3 0.467 4.427 3.960 0.000 0.000 0.308 104 G C -1.600 172.651 174.900 -1.082 0.000 1.369 104 G CA -0.829 43.816 45.100 -0.759 0.000 0.958 104 G HN 0.611 nan 8.290 nan 0.000 0.499 105 S N 0.649 115.616 115.700 -1.222 0.000 2.442 105 S HA 0.537 5.007 4.470 0.000 0.000 0.297 105 S C -0.235 174.032 174.600 -0.555 0.000 1.131 105 S CA -0.467 57.250 58.200 -0.804 0.000 1.092 105 S CB 1.081 63.515 63.200 -1.275 0.000 0.998 105 S HN 0.496 nan 8.310 nan 0.000 0.478 106 V N 8.346 128.091 119.914 -0.281 0.000 2.320 106 V HA 0.340 4.460 4.120 0.000 0.000 0.268 106 V C -2.344 173.396 176.094 -0.591 0.000 1.021 106 V CA -1.778 60.302 62.300 -0.367 0.000 0.813 106 V CB 0.726 32.358 31.823 -0.319 0.000 1.054 106 V HN 0.653 nan 8.190 nan 0.000 0.444 107 P HA 0.151 nan 4.420 nan 0.000 0.271 107 P C 0.235 177.272 177.300 -0.439 0.000 1.238 107 P CA -0.247 62.236 63.100 -1.028 0.000 0.794 107 P CB 0.550 31.934 31.700 -0.526 0.000 0.959 108 R N 1.753 122.095 120.500 -0.263 0.000 2.697 108 R HA -0.015 4.325 4.340 0.000 0.000 0.265 108 R C 0.521 176.793 176.300 -0.047 0.000 1.009 108 R CA 0.499 56.570 56.100 -0.048 0.000 1.099 108 R CB -0.552 29.764 30.300 0.026 0.000 0.965 108 R HN 0.505 nan 8.270 nan 0.000 0.428 109 N N -0.990 117.707 118.700 -0.005 0.000 2.782 109 N HA -0.156 4.584 4.740 0.000 0.000 0.251 109 N C -1.309 174.179 175.510 -0.036 0.000 1.101 109 N CA 0.908 53.944 53.050 -0.023 0.000 0.764 109 N CB -1.062 37.407 38.487 -0.030 0.000 1.122 109 N HN 0.208 nan 8.380 nan 0.000 0.561 110 V N 1.018 120.903 119.914 -0.049 0.000 2.370 110 V HA 0.285 4.405 4.120 0.000 0.000 0.283 110 V C 0.803 176.890 176.094 -0.012 0.000 1.023 110 V CA -0.489 61.777 62.300 -0.056 0.000 0.857 110 V CB 1.859 33.611 31.823 -0.119 0.000 0.985 110 V HN 0.109 nan 8.190 nan 0.000 0.443 111 T N 6.278 120.775 114.554 -0.095 0.000 2.916 111 T HA 0.339 4.689 4.350 0.000 0.000 0.303 111 T C -0.206 174.302 174.700 -0.319 0.000 1.025 111 T CA 0.178 62.102 62.100 -0.294 0.000 1.142 111 T CB -0.204 68.385 68.868 -0.466 0.000 0.947 111 T HN 0.935 nan 8.240 nan 0.000 0.544 112 H N -0.172 118.541 119.070 -0.595 0.000 3.017 112 H HA 0.776 5.332 4.556 0.000 0.000 0.346 112 H C -0.935 174.200 175.328 -0.323 0.000 1.286 112 H CA -0.879 54.932 56.048 -0.394 0.000 1.120 112 H CB 1.739 31.378 29.762 -0.206 0.000 1.860 112 H HN 0.626 nan 8.280 nan 0.000 0.542 113 T N 0.253 114.813 114.554 0.009 0.000 2.718 113 T HA 0.557 4.907 4.350 0.000 0.000 0.306 113 T C -1.939 173.005 174.700 0.406 0.000 1.485 113 T CA -0.540 61.605 62.100 0.075 0.000 0.997 113 T CB 1.247 70.066 68.868 -0.083 0.000 1.504 113 T HN 0.647 nan 8.240 nan 0.000 0.497 114 F N 0.170 120.304 119.950 0.306 0.000 2.664 114 F HA 0.862 5.389 4.527 0.000 0.000 0.317 114 F C -0.995 175.046 175.800 0.401 0.000 1.108 114 F CA -1.041 57.186 58.000 0.379 0.000 0.957 114 F CB 1.883 40.969 39.000 0.143 0.000 1.365 114 F HN 0.709 nan 8.300 nan 0.000 0.475 115 Q N 2.013 122.204 119.800 0.652 0.000 2.268 115 Q HA 0.479 4.819 4.340 0.000 0.000 0.266 115 Q C -1.827 174.420 176.000 0.412 0.000 1.006 115 Q CA -0.803 55.247 55.803 0.412 0.000 0.824 115 Q CB 2.128 31.136 28.738 0.450 0.000 1.306 115 Q HN 0.742 nan 8.270 nan 0.000 0.424 116 I N 3.980 124.725 120.570 0.292 0.000 2.396 116 I HA 0.005 4.175 4.170 0.000 0.000 0.289 116 I C 0.889 177.090 176.117 0.141 0.000 1.056 116 I CA 0.579 62.021 61.300 0.236 0.000 1.365 116 I CB 1.109 39.188 38.000 0.132 0.000 1.407 116 I HN 0.899 nan 8.210 nan 0.000 0.509 117 Q N 4.224 124.158 119.800 0.224 0.000 2.263 117 Q HA 0.034 4.374 4.340 0.000 0.000 0.196 117 Q C -0.087 176.114 176.000 0.335 0.000 0.965 117 Q CA 0.450 56.420 55.803 0.278 0.000 0.851 117 Q CB 0.665 29.522 28.738 0.199 0.000 0.948 117 Q HN 0.587 nan 8.270 nan 0.000 0.516 118 D N 0.311 120.846 120.400 0.225 0.000 2.294 118 D HA 0.151 4.791 4.640 0.000 0.000 0.250 118 D C -1.867 174.550 176.300 0.194 0.000 1.058 118 D CA -1.887 52.224 54.000 0.185 0.000 0.950 118 D CB 1.533 42.418 40.800 0.140 0.000 1.158 118 D HN 0.033 nan 8.370 nan 0.000 0.453 119 P HA -0.090 nan 4.420 nan 0.000 0.217 119 P C 0.127 177.593 177.300 0.277 0.000 1.150 119 P CA 1.115 64.342 63.100 0.213 0.000 0.832 119 P CB 0.333 32.135 31.700 0.171 0.000 0.787 120 D N -0.727 119.810 120.400 0.229 0.000 2.772 120 D HA 0.113 4.753 4.640 0.000 0.000 0.273 120 D C -0.659 175.785 176.300 0.241 0.000 1.233 120 D CA -0.166 53.988 54.000 0.257 0.000 0.984 120 D CB -0.694 40.211 40.800 0.174 0.000 1.000 120 D HN -0.123 nan 8.370 nan 0.000 0.514 121 T N 1.116 115.814 114.554 0.240 0.000 2.829 121 T HA 0.376 4.726 4.350 0.000 0.000 0.282 121 T C -0.273 174.551 174.700 0.207 0.000 0.990 121 T CA -0.554 61.677 62.100 0.219 0.000 1.028 121 T CB 1.760 70.753 68.868 0.209 0.000 0.951 121 T HN 0.207 nan 8.240 nan 0.000 0.460 122 E N 3.167 123.504 120.200 0.229 0.000 2.246 122 E HA 0.495 4.845 4.350 0.000 0.000 0.266 122 E C -1.221 175.495 176.600 0.194 0.000 0.880 122 E CA -0.726 55.793 56.400 0.198 0.000 0.762 122 E CB 1.069 30.936 29.700 0.278 0.000 1.180 122 E HN 0.536 nan 8.360 nan 0.000 0.416 123 M N 2.522 122.144 119.600 0.037 0.000 2.294 123 M HA 0.365 4.845 4.480 0.000 0.000 0.335 123 M C -0.682 175.639 176.300 0.034 0.000 1.079 123 M CA -0.671 54.620 55.300 -0.016 0.000 0.982 123 M CB 2.110 34.411 32.600 -0.499 0.000 1.651 123 M HN 0.296 nan 8.290 nan 0.000 0.437 124 T N 2.023 116.688 114.554 0.185 0.000 2.767 124 T HA 0.583 4.933 4.350 0.000 0.000 0.284 124 T C 0.189 174.938 174.700 0.082 0.000 0.973 124 T CA -0.630 61.563 62.100 0.154 0.000 0.996 124 T CB 1.230 70.247 68.868 0.248 0.000 0.927 124 T HN 0.834 nan 8.240 nan 0.000 0.456 125 G N 1.717 110.501 108.800 -0.027 0.000 2.372 125 G HA2 0.574 4.534 3.960 0.000 0.000 0.323 125 G HA3 0.574 4.534 3.960 0.000 0.000 0.323 125 G C -0.947 173.931 174.900 -0.037 0.000 1.152 125 G CA -0.422 44.599 45.100 -0.132 0.000 0.906 125 G HN 0.647 nan 8.290 nan 0.000 0.460 126 V N 3.448 123.332 119.914 -0.051 0.000 2.378 126 V HA 0.463 4.583 4.120 0.000 0.000 0.288 126 V C -0.565 175.483 176.094 -0.077 0.000 1.016 126 V CA -0.512 61.765 62.300 -0.038 0.000 0.840 126 V CB 1.123 32.912 31.823 -0.056 0.000 0.994 126 V HN 0.615 nan 8.190 nan 0.000 0.431 127 I N 5.298 125.838 120.570 -0.050 0.000 2.465 127 I HA 0.628 4.798 4.170 0.000 0.000 0.291 127 I C -0.490 175.606 176.117 -0.036 0.000 1.014 127 I CA -0.566 60.683 61.300 -0.085 0.000 1.093 127 I CB 2.253 40.166 38.000 -0.145 0.000 1.267 127 I HN 0.272 nan 8.210 nan 0.000 0.431 128 V N 7.312 127.174 119.914 -0.087 0.000 2.531 128 V HA 0.542 4.662 4.120 0.000 0.000 0.301 128 V C -2.183 173.916 176.094 0.008 0.000 1.034 128 V CA -1.483 60.745 62.300 -0.120 0.000 0.865 128 V CB 2.038 33.490 31.823 -0.617 0.000 0.995 128 V HN 0.565 nan 8.190 nan 0.000 0.424 129 P HA 0.291 nan 4.420 nan 0.000 0.279 129 P C 0.160 177.583 177.300 0.205 0.000 1.282 129 P CA -0.083 63.067 63.100 0.082 0.000 0.788 129 P CB 0.867 32.598 31.700 0.051 0.000 1.139 130 G N -2.387 106.517 108.800 0.173 0.000 2.599 130 G HA2 0.405 4.365 3.960 0.000 0.000 0.264 130 G HA3 0.405 4.365 3.960 0.000 0.000 0.264 130 G C 0.713 175.763 174.900 0.252 0.000 1.200 130 G CA -0.073 45.125 45.100 0.164 0.000 0.896 130 G HN 0.828 nan 8.290 nan 0.000 0.536 131 G N -0.796 108.120 108.800 0.194 0.000 2.179 131 G HA2 -0.273 3.687 3.960 0.000 0.000 0.220 131 G HA3 -0.273 3.687 3.960 0.000 0.000 0.220 131 G C 1.047 176.008 174.900 0.101 0.000 0.990 131 G CA 0.803 46.007 45.100 0.173 0.000 0.646 131 G HN 0.927 nan 8.290 nan 0.000 0.517 132 F N 2.698 122.628 119.950 -0.033 0.000 2.307 132 F HA -0.031 4.496 4.527 0.000 0.000 0.301 132 F C 2.574 178.239 175.800 -0.225 0.000 1.076 132 F CA 2.048 59.926 58.000 -0.203 0.000 1.383 132 F CB 0.163 38.974 39.000 -0.315 0.000 1.055 132 F HN 0.417 nan 8.300 nan 0.000 0.526 133 E N -0.326 119.702 120.200 -0.287 0.000 2.267 133 E HA -0.264 4.086 4.350 0.000 0.000 0.197 133 E C 1.334 177.216 176.600 -1.197 0.000 0.998 133 E CA 1.518 57.539 56.400 -0.633 0.000 0.830 133 E CB -0.886 28.300 29.700 -0.856 0.000 0.751 133 E HN 0.381 nan 8.360 nan 0.000 0.491 134 D N 1.132 121.006 120.400 -0.877 0.000 2.182 134 D HA -0.151 4.489 4.640 0.000 0.000 0.201 134 D C 2.029 177.856 176.300 -0.788 0.000 0.986 134 D CA 0.900 54.509 54.000 -0.651 0.000 0.847 134 D CB -0.320 40.438 40.800 -0.070 0.000 0.942 134 D HN 0.245 nan 8.370 nan 0.000 0.467 135 L N -0.208 120.315 121.223 -1.166 0.000 2.013 135 L HA -0.192 4.148 4.340 0.000 0.000 0.212 135 L C 1.882 178.021 176.870 -1.218 0.000 1.073 135 L CA 1.672 55.496 54.840 -1.694 0.000 0.753 135 L CB -0.622 40.367 42.059 -1.783 0.000 0.890 135 L HN -0.087 nan 8.230 nan 0.000 0.432 136 F N -1.921 117.577 119.950 -0.753 0.000 2.367 136 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 136 F C 2.028 177.687 175.800 -0.234 0.000 1.094 136 F CA 0.628 58.336 58.000 -0.487 0.000 1.409 136 F CB -0.842 37.941 39.000 -0.362 0.000 1.064 136 F HN 0.077 nan 8.300 nan 0.000 0.528 137 Y N -1.265 118.890 120.300 -0.242 0.000 2.224 137 Y HA -0.262 4.288 4.550 0.000 0.000 0.289 137 Y C 2.420 178.266 175.900 -0.090 0.000 1.146 137 Y CA 0.632 58.637 58.100 -0.159 0.000 1.182 137 Y CB -1.536 36.820 38.460 -0.173 0.000 0.983 137 Y HN 0.174 nan 8.280 nan 0.000 0.524 138 Y N 0.121 120.324 120.300 -0.162 0.000 2.176 138 Y HA -0.088 4.462 4.550 0.000 0.000 0.291 138 Y C 2.083 177.879 175.900 -0.174 0.000 1.122 138 Y CA 1.224 59.218 58.100 -0.176 0.000 1.128 138 Y CB -0.763 37.514 38.460 -0.306 0.000 1.005 138 Y HN -0.003 nan 8.280 nan 0.000 0.509 139 L N -0.009 120.891 121.223 -0.540 0.000 2.217 139 L HA 0.045 4.385 4.340 0.000 0.000 0.211 139 L C 1.512 178.217 176.870 -0.275 0.000 1.107 139 L CA 0.565 55.070 54.840 -0.559 0.000 0.783 139 L CB -0.977 40.805 42.059 -0.461 0.000 0.919 139 L HN 0.307 nan 8.230 nan 0.000 0.442 140 G N -0.861 107.863 108.800 -0.126 0.000 2.502 140 G HA2 0.429 4.389 3.960 0.000 0.000 0.305 140 G HA3 0.429 4.389 3.960 0.000 0.000 0.305 140 G C -0.776 174.123 174.900 -0.001 0.000 1.190 140 G CA -0.204 44.891 45.100 -0.008 0.000 0.933 140 G HN -0.109 nan 8.290 nan 0.000 0.503 141 T N 1.715 116.285 114.554 0.028 0.000 2.779 141 T HA 0.270 4.620 4.350 0.000 0.000 0.280 141 T C 0.115 174.845 174.700 0.051 0.000 0.987 141 T CA -0.583 61.532 62.100 0.025 0.000 0.966 141 T CB 0.774 69.651 68.868 0.016 0.000 0.933 141 T HN 0.435 nan 8.240 nan 0.000 0.442 142 N N 2.262 120.989 118.700 0.045 0.000 2.353 142 N HA 0.288 5.028 4.740 0.000 0.000 0.248 142 N C -0.315 175.235 175.510 0.068 0.000 1.240 142 N CA 0.099 53.185 53.050 0.060 0.000 0.862 142 N CB 0.342 38.855 38.487 0.044 0.000 1.086 142 N HN 0.792 nan 8.380 nan 0.000 0.453 143 A N 0.651 123.527 122.820 0.093 0.000 2.319 143 A HA 0.408 4.728 4.320 0.000 0.000 0.310 143 A C 1.182 178.869 177.584 0.172 0.000 1.152 143 A CA -0.606 51.484 52.037 0.088 0.000 0.783 143 A CB 0.522 19.554 19.000 0.052 0.000 1.184 143 A HN 0.671 nan 8.150 nan 0.000 0.474 144 T N -0.614 113.997 114.554 0.095 0.000 2.857 144 T HA -0.061 4.289 4.350 0.000 0.000 0.266 144 T C 0.638 175.357 174.700 0.032 0.000 1.048 144 T CA 1.025 63.152 62.100 0.044 0.000 1.139 144 T CB -0.472 68.380 68.868 -0.027 0.000 0.874 144 T HN 0.799 nan 8.240 nan 0.000 0.455 145 D N 1.360 121.766 120.400 0.011 0.000 2.894 145 D HA -0.148 4.492 4.640 0.000 0.000 0.216 145 D C 0.745 176.966 176.300 -0.130 0.000 1.245 145 D CA 0.827 54.801 54.000 -0.043 0.000 0.728 145 D CB -1.362 39.414 40.800 -0.040 0.000 0.924 145 D HN 0.450 nan 8.370 nan 0.000 0.395 146 T N -0.173 114.331 114.554 -0.083 0.000 2.759 146 T HA -0.179 4.171 4.350 0.000 0.000 0.269 146 T C 1.860 176.556 174.700 -0.006 0.000 1.042 146 T CA 2.141 64.199 62.100 -0.070 0.000 1.140 146 T CB -0.206 68.649 68.868 -0.022 0.000 0.864 146 T HN 0.598 nan 8.240 nan 0.000 0.455 147 T N -1.543 113.021 114.554 0.017 0.000 3.148 147 T HA 0.033 4.383 4.350 0.000 0.000 0.253 147 T C 0.422 175.241 174.700 0.199 0.000 1.134 147 T CA 0.322 62.483 62.100 0.103 0.000 1.051 147 T CB -0.508 68.378 68.868 0.030 0.000 0.959 147 T HN 0.551 nan 8.240 nan 0.000 0.525 148 H N 0.312 119.383 119.070 0.001 0.000 2.820 148 H HA -0.124 4.432 4.556 0.000 0.000 0.295 148 H C 0.465 175.724 175.328 -0.114 0.000 1.187 148 H CA 0.819 56.865 56.048 -0.002 0.000 1.144 148 H CB -2.658 27.131 29.762 0.045 0.000 1.354 148 H HN 0.490 nan 8.280 nan 0.000 0.395 149 T N -0.129 114.384 114.554 -0.069 0.000 2.940 149 T HA 0.064 4.414 4.350 0.000 0.000 0.309 149 T C -0.908 173.613 174.700 -0.299 0.000 1.056 149 T CA -1.002 60.978 62.100 -0.199 0.000 1.137 149 T CB 0.783 69.550 68.868 -0.168 0.000 0.976 149 T HN 0.061 nan 8.240 nan 0.000 0.547 150 P HA -0.021 nan 4.420 nan 0.000 0.215 150 P C -0.652 176.584 177.300 -0.106 0.000 1.157 150 P CA 1.384 64.169 63.100 -0.526 0.000 0.874 150 P CB 0.001 31.352 31.700 -0.581 0.000 0.790 151 Y N -4.369 115.852 120.300 -0.131 0.000 2.625 151 Y HA 0.531 5.081 4.550 -0.000 0.000 0.338 151 Y C -0.746 175.122 175.900 -0.055 0.000 1.123 151 Y CA -2.416 55.639 58.100 -0.074 0.000 1.046 151 Y CB 0.215 38.645 38.460 -0.051 0.000 1.299 151 Y HN -0.377 nan 8.280 nan 0.000 0.464 152 I N 4.014 124.726 120.570 0.237 0.000 2.452 152 I HA 0.227 4.397 4.170 0.000 0.000 0.287 152 I C -1.862 174.375 176.117 0.201 0.000 1.079 152 I CA -2.096 59.281 61.300 0.127 0.000 1.387 152 I CB -0.341 37.716 38.000 0.096 0.000 1.404 152 I HN 0.597 nan 8.210 nan 0.000 0.522 160 S N 2.467 118.152 115.700 -0.026 0.000 2.580 160 S HA 0.446 4.916 4.470 0.000 0.000 0.274 160 S C 0.445 175.017 174.600 -0.047 0.000 1.329 160 S CA -0.028 58.150 58.200 -0.035 0.000 1.036 160 S CB 0.701 63.883 63.200 -0.031 0.000 0.919 160 S HN 0.734 nan 8.310 nan 0.000 0.515 161 T N 4.021 118.539 114.554 -0.060 0.000 2.891 161 T HA 0.008 4.358 4.350 0.000 0.000 0.296 161 T C 0.426 175.084 174.700 -0.070 0.000 1.025 161 T CA 0.496 62.548 62.100 -0.080 0.000 1.149 161 T CB 0.029 68.842 68.868 -0.092 0.000 1.007 161 T HN 0.616 nan 8.240 nan 0.000 0.528 162 T N 3.603 118.112 114.554 -0.075 0.000 2.930 162 T HA 0.495 4.845 4.350 0.000 0.000 0.306 162 T C 0.982 175.655 174.700 -0.044 0.000 1.045 162 T CA 0.539 62.612 62.100 -0.045 0.000 1.134 162 T CB 0.418 69.273 68.868 -0.021 0.000 0.961 162 T HN 1.095 nan 8.240 nan 0.000 0.545 163 G N 3.828 112.613 108.800 -0.026 0.000 2.548 163 G HA2 -0.090 3.870 3.960 0.000 0.000 0.208 163 G HA3 -0.090 3.870 3.960 0.000 0.000 0.208 163 G C -2.776 172.079 174.900 -0.074 0.000 1.308 163 G CA -0.977 44.099 45.100 -0.041 0.000 0.924 163 G HN 0.727 nan 8.290 nan 0.000 0.540 164 P HA 0.277 nan 4.420 nan 0.000 0.266 164 P C -0.154 177.102 177.300 -0.074 0.000 1.195 164 P CA 0.687 63.726 63.100 -0.102 0.000 0.768 164 P CB 0.379 32.008 31.700 -0.118 0.000 0.838 165 D N 0.712 121.076 120.400 -0.060 0.000 2.414 165 D HA -0.040 4.600 4.640 0.000 0.000 0.251 165 D C 1.341 177.617 176.300 -0.040 0.000 1.252 165 D CA -0.261 53.711 54.000 -0.047 0.000 0.999 165 D CB -0.133 40.644 40.800 -0.038 0.000 1.093 165 D HN 0.289 nan 8.370 nan 0.000 0.515 166 S N -0.176 115.504 115.700 -0.033 0.000 2.370 166 S HA -0.223 4.247 4.470 0.000 0.000 0.226 166 S C 1.883 176.472 174.600 -0.018 0.000 1.033 166 S CA 1.497 59.682 58.200 -0.025 0.000 1.011 166 S CB -0.908 62.280 63.200 -0.021 0.000 0.852 166 S HN 0.460 nan 8.310 nan 0.000 0.457 167 S N 1.643 117.334 115.700 -0.015 0.000 2.353 167 S HA -0.104 4.366 4.470 0.000 0.000 0.222 167 S C 2.126 176.723 174.600 -0.006 0.000 1.035 167 S CA 1.898 60.093 58.200 -0.009 0.000 1.025 167 S CB -1.134 62.062 63.200 -0.007 0.000 0.902 167 S HN 0.759 nan 8.310 nan 0.000 0.440 168 T N 1.903 116.451 114.554 -0.009 0.000 2.812 168 T HA 0.135 4.485 4.350 0.000 0.000 0.264 168 T C 1.763 176.461 174.700 -0.003 0.000 1.042 168 T CA 0.684 62.786 62.100 0.003 0.000 1.140 168 T CB -0.311 68.549 68.868 -0.013 0.000 0.870 168 T HN 0.271 nan 8.240 nan 0.000 0.445 169 I N 1.224 121.776 120.570 -0.031 0.000 2.700 169 I HA -0.083 4.087 4.170 0.000 0.000 0.261 169 I C 1.091 177.188 176.117 -0.033 0.000 1.219 169 I CA 0.832 62.104 61.300 -0.048 0.000 1.463 169 I CB 0.085 38.046 38.000 -0.065 0.000 1.092 169 I HN 0.043 nan 8.210 nan 0.000 0.452 170 S N -0.668 115.022 115.700 -0.017 0.000 2.685 170 S HA 0.127 4.597 4.470 0.000 0.000 0.240 170 S C 0.936 175.524 174.600 -0.020 0.000 0.967 170 S CA 0.196 58.389 58.200 -0.011 0.000 1.009 170 S CB 0.122 63.323 63.200 0.002 0.000 0.776 170 S HN 0.382 nan 8.310 nan 0.000 0.467 171 T N 0.804 115.344 114.554 -0.024 0.000 3.186 171 T HA 0.330 4.680 4.350 0.000 0.000 0.292 171 T C 0.592 175.276 174.700 -0.026 0.000 0.915 171 T CA -0.129 61.960 62.100 -0.019 0.000 0.902 171 T CB 0.139 69.017 68.868 0.016 0.000 1.192 171 T HN 0.244 nan 8.240 nan 0.000 0.563 172 L N 1.050 122.250 121.223 -0.038 0.000 2.910 172 L HA 0.321 4.661 4.340 0.000 0.000 0.252 172 L C 1.873 178.672 176.870 -0.118 0.000 1.195 172 L CA 0.075 54.931 54.840 0.026 0.000 1.003 172 L CB 0.121 42.203 42.059 0.039 0.000 1.328 172 L HN 0.152 nan 8.230 nan 0.000 0.540 173 Q N -0.056 119.574 119.800 -0.284 0.000 2.135 173 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 173 Q C 2.205 178.020 176.000 -0.307 0.000 0.981 173 Q CA 1.786 57.271 55.803 -0.530 0.000 0.856 173 Q CB -0.043 28.435 28.738 -0.434 0.000 0.902 173 Q HN 0.365 nan 8.270 nan 0.000 0.425 174 S N -0.098 115.434 115.700 -0.279 0.000 2.469 174 S HA -0.063 4.407 4.470 0.000 0.000 0.238 174 S C 0.732 175.089 174.600 -0.404 0.000 0.998 174 S CA 0.770 58.759 58.200 -0.350 0.000 0.957 174 S CB -0.041 62.869 63.200 -0.484 0.000 0.764 174 S HN 0.294 nan 8.310 nan 0.000 0.514 175 F N 1.128 120.995 119.950 -0.139 0.000 2.660 175 F HA 0.261 4.788 4.527 0.000 0.000 0.302 175 F C 0.708 176.522 175.800 0.024 0.000 1.103 175 F CA -0.498 57.423 58.000 -0.132 0.000 1.340 175 F CB -0.229 38.606 39.000 -0.274 0.000 1.048 175 F HN -0.006 nan 8.300 nan 0.000 0.551 176 D N 0.684 121.204 120.400 0.200 0.000 2.775 176 D HA -0.170 4.470 4.640 0.000 0.000 0.235 176 D C -1.056 175.536 176.300 0.487 0.000 1.120 176 D CA 0.300 54.538 54.000 0.397 0.000 0.708 176 D CB -1.033 40.138 40.800 0.619 0.000 1.084 176 D HN 0.022 nan 8.370 nan 0.000 0.434 177 V N 1.780 121.771 119.914 0.128 0.000 2.444 177 V HA 0.518 4.638 4.120 0.000 0.000 0.294 177 V C -0.313 175.679 176.094 -0.170 0.000 1.022 177 V CA -0.653 61.737 62.300 0.149 0.000 0.850 177 V CB 1.431 33.290 31.823 0.061 0.000 0.992 177 V HN 0.092 nan 8.190 nan 0.000 0.426 178 Y N 2.603 122.968 120.300 0.108 0.000 2.331 178 Y HA 0.710 5.260 4.550 0.000 0.000 0.334 178 Y C 0.588 176.513 175.900 0.041 0.000 0.960 178 Y CA -0.622 57.517 58.100 0.064 0.000 1.130 178 Y CB 1.813 40.307 38.460 0.057 0.000 1.164 178 Y HN 0.742 nan 8.280 nan 0.000 0.458 179 A N 2.655 125.552 122.820 0.129 0.000 2.445 179 A HA 0.401 4.721 4.320 0.000 0.000 0.242 179 A C 0.123 177.751 177.584 0.074 0.000 1.075 179 A CA -0.298 51.785 52.037 0.077 0.000 0.777 179 A CB 0.217 19.240 19.000 0.039 0.000 1.013 179 A HN 0.696 nan 8.150 nan 0.000 0.493 180 E N 2.973 123.194 120.200 0.034 0.000 3.568 180 E HA 0.205 4.555 4.350 0.000 0.000 0.213 180 E C 0.437 177.070 176.600 0.055 0.000 1.197 180 E CA -0.110 56.309 56.400 0.030 0.000 1.126 180 E CB 0.653 30.333 29.700 -0.035 0.000 1.285 180 E HN 0.694 nan 8.360 nan 0.000 0.418 181 L N 0.301 121.551 121.223 0.045 0.000 2.275 181 L HA -0.141 4.199 4.340 0.000 0.000 0.215 181 L C 2.144 179.038 176.870 0.041 0.000 1.119 181 L CA 1.347 56.207 54.840 0.034 0.000 0.790 181 L CB -0.290 41.779 42.059 0.016 0.000 0.919 181 L HN 0.201 nan 8.230 nan 0.000 0.443 182 S N -0.744 114.988 115.700 0.054 0.000 2.561 182 S HA -0.091 4.379 4.470 0.000 0.000 0.225 182 S C 0.621 175.257 174.600 0.059 0.000 0.977 182 S CA -0.363 57.861 58.200 0.040 0.000 0.926 182 S CB -0.551 62.668 63.200 0.032 0.000 0.769 182 S HN 0.238 nan 8.310 nan 0.000 0.533 183 F N 3.497 123.412 119.950 -0.058 0.000 2.543 183 F HA 0.358 4.885 4.527 -0.000 0.000 0.375 183 F C -0.123 175.609 175.800 -0.113 0.000 1.075 183 F CA 0.248 58.204 58.000 -0.074 0.000 1.225 183 F CB 0.586 39.539 39.000 -0.078 0.000 1.099 183 F HN -0.069 nan 8.300 nan 0.000 0.561 184 T N 8.376 122.554 114.554 -0.628 0.000 2.821 184 T HA 0.297 4.647 4.350 0.000 0.000 0.307 184 T C -2.542 171.671 174.700 -0.811 0.000 1.034 184 T CA -1.325 60.461 62.100 -0.524 0.000 0.953 184 T CB 0.970 69.649 68.868 -0.316 0.000 0.968 184 T HN 0.329 nan 8.240 nan 0.000 0.462 185 P HA 0.086 nan 4.420 nan 0.000 0.264 185 P C 0.209 177.269 177.300 -0.399 0.000 1.193 185 P CA -0.410 62.174 63.100 -0.859 0.000 0.763 185 P CB 0.401 31.218 31.700 -1.472 0.000 0.810 186 R N 1.262 121.743 120.500 -0.033 0.000 2.643 186 R HA 0.270 4.610 4.340 0.000 0.000 0.270 186 R C -0.001 176.422 176.300 0.206 0.000 1.061 186 R CA -0.097 56.047 56.100 0.073 0.000 1.107 186 R CB -0.421 29.927 30.300 0.081 0.000 0.999 186 R HN 0.451 nan 8.270 nan 0.000 0.460 187 T N -2.162 112.443 114.554 0.085 0.000 3.331 187 T HA 0.086 4.436 4.350 0.000 0.000 0.282 187 T C -0.354 174.377 174.700 0.052 0.000 1.010 187 T CA -0.581 61.572 62.100 0.089 0.000 0.928 187 T CB -0.098 68.790 68.868 0.034 0.000 1.154 187 T HN 0.769 nan 8.240 nan 0.000 0.516 188 D N -0.227 120.197 120.400 0.041 0.000 2.696 188 D HA 0.120 4.760 4.640 0.000 0.000 0.269 188 D C -0.123 176.172 176.300 -0.007 0.000 1.319 188 D CA -0.414 53.592 54.000 0.010 0.000 0.826 188 D CB -0.363 40.436 40.800 -0.001 0.000 1.086 188 D HN 0.142 nan 8.370 nan 0.000 0.481 189 T N 0.185 114.734 114.554 -0.008 0.000 2.928 189 T HA 0.356 4.706 4.350 0.000 0.000 0.305 189 T C 0.276 174.954 174.700 -0.037 0.000 1.035 189 T CA -0.118 61.951 62.100 -0.052 0.000 1.145 189 T CB 1.554 70.377 68.868 -0.075 0.000 0.963 189 T HN 0.033 nan 8.240 nan 0.000 0.545 190 V N 3.758 123.644 119.914 -0.046 0.000 2.686 190 V HA 0.365 4.485 4.120 0.000 0.000 0.306 190 V C 0.061 176.140 176.094 -0.024 0.000 1.065 190 V CA -1.352 60.931 62.300 -0.028 0.000 0.894 190 V CB 1.750 33.560 31.823 -0.022 0.000 1.004 190 V HN 0.934 nan 8.190 nan 0.000 0.424 191 N N 3.130 121.822 118.700 -0.013 0.000 2.710 191 N HA -0.224 4.516 4.740 0.000 0.000 0.249 191 N C 1.173 176.706 175.510 0.037 0.000 1.059 191 N CA 1.769 54.820 53.050 0.003 0.000 0.720 191 N CB -1.018 37.472 38.487 0.005 0.000 0.983 191 N HN 1.780 nan 8.380 nan 0.000 0.544 192 G N -2.429 106.370 108.800 -0.002 0.000 2.159 192 G HA2 -0.274 3.686 3.960 0.000 0.000 0.256 192 G HA3 -0.274 3.686 3.960 0.000 0.000 0.256 192 G C 0.092 174.904 174.900 -0.147 0.000 0.977 192 G CA 0.926 46.022 45.100 -0.006 0.000 0.652 192 G HN 0.910 nan 8.290 nan 0.000 0.531 193 T N -1.143 113.318 114.554 -0.155 0.000 2.894 193 T HA 0.891 5.241 4.350 0.000 0.000 0.309 193 T C -0.804 173.771 174.700 -0.209 0.000 1.208 193 T CA 0.754 62.679 62.100 -0.293 0.000 1.016 193 T CB 1.576 70.303 68.868 -0.235 0.000 1.192 193 T HN 1.912 nan 8.240 nan 0.000 0.491 194 A N 3.953 126.623 122.820 -0.250 0.000 2.604 194 A HA 0.899 5.219 4.320 0.000 0.000 0.295 194 A C -3.061 174.437 177.584 -0.142 0.000 1.067 194 A CA -1.404 50.545 52.037 -0.147 0.000 0.683 194 A CB 1.550 20.492 19.000 -0.096 0.000 1.281 194 A HN 0.606 nan 8.150 nan 0.000 0.407 195 P HA 0.432 nan 4.420 nan 0.000 0.286 195 P C 0.254 177.524 177.300 -0.049 0.000 1.293 195 P CA 0.136 63.207 63.100 -0.047 0.000 0.770 195 P CB 0.542 32.229 31.700 -0.022 0.000 1.206 196 A N 0.113 122.914 122.820 -0.033 0.000 2.466 196 A HA 0.136 4.456 4.320 0.000 0.000 0.238 196 A C 0.888 178.459 177.584 -0.022 0.000 1.074 196 A CA 0.729 52.749 52.037 -0.027 0.000 0.774 196 A CB -1.582 17.406 19.000 -0.019 0.000 1.015 196 A HN 0.851 nan 8.150 nan 0.000 0.498 197 N N -1.621 117.068 118.700 -0.019 0.000 2.869 197 N HA -0.161 4.579 4.740 0.000 0.000 0.249 197 N C 0.002 175.508 175.510 -0.008 0.000 1.104 197 N CA 1.326 54.369 53.050 -0.012 0.000 0.760 197 N CB -1.680 36.803 38.487 -0.007 0.000 1.108 197 N HN 1.192 nan 8.380 nan 0.000 0.555 198 T N -3.232 111.313 114.554 -0.015 0.000 2.948 198 T HA 0.716 5.066 4.350 0.000 0.000 0.285 198 T C 0.034 174.738 174.700 0.005 0.000 1.019 198 T CA -0.655 61.442 62.100 -0.006 0.000 1.013 198 T CB 2.175 71.014 68.868 -0.047 0.000 1.117 198 T HN 0.036 nan 8.240 nan 0.000 0.533 199 V N 1.680 121.615 119.914 0.035 0.000 2.378 199 V HA 0.499 4.619 4.120 0.000 0.000 0.288 199 V C -1.192 174.975 176.094 0.121 0.000 1.016 199 V CA -0.746 61.557 62.300 0.006 0.000 0.840 199 V CB 0.965 32.764 31.823 -0.039 0.000 0.994 199 V HN 0.891 nan 8.190 nan 0.000 0.431 200 W N 6.198 127.356 121.300 -0.238 0.000 2.728 200 W HA 0.358 5.018 4.660 0.000 0.000 0.324 200 W C 0.346 176.748 176.519 -0.196 0.000 1.012 200 W CA -0.480 56.734 57.345 -0.219 0.000 1.279 200 W CB 0.840 30.211 29.460 -0.147 0.000 1.289 200 W HN 0.886 nan 8.180 nan 0.000 0.418 201 H N 1.919 120.427 119.070 -0.937 0.000 3.080 201 H HA -0.189 4.368 4.556 0.000 0.000 0.254 201 H C 1.171 176.020 175.328 -0.800 0.000 1.179 201 H CA 2.012 57.548 56.048 -0.853 0.000 1.144 201 H CB -1.580 27.884 29.762 -0.496 0.000 1.261 201 H HN 0.465 nan 8.280 nan 0.000 0.333 202 T N -2.749 111.258 114.554 -0.911 0.000 3.111 202 T HA 0.541 4.891 4.350 0.000 0.000 0.284 202 T C 0.937 175.135 174.700 -0.837 0.000 0.983 202 T CA 0.415 62.123 62.100 -0.654 0.000 0.900 202 T CB 1.788 70.485 68.868 -0.285 0.000 1.132 202 T HN 0.707 nan 8.240 nan 0.000 0.531 203 G N 0.519 108.454 108.800 -1.441 0.000 2.322 203 G HA2 0.561 4.521 3.960 0.000 0.000 0.295 203 G HA3 0.561 4.521 3.960 0.000 0.000 0.295 203 G C -1.217 173.483 174.900 -0.333 0.000 1.369 203 G CA -0.424 44.294 45.100 -0.637 0.000 0.821 203 G HN 0.537 nan 8.290 nan 0.000 0.536 204 A N -0.480 122.390 122.820 0.083 0.000 2.445 204 A HA 0.609 4.930 4.320 0.000 0.000 0.242 204 A C 0.279 177.936 177.584 0.122 0.000 1.075 204 A CA 0.111 52.274 52.037 0.210 0.000 0.777 204 A CB 0.014 19.113 19.000 0.166 0.000 1.013 204 A HN 0.664 nan 8.150 nan 0.000 0.493 205 N N 0.184 118.999 118.700 0.192 0.000 2.372 205 N HA 0.548 5.288 4.740 0.000 0.000 0.285 205 N C -0.417 175.211 175.510 0.198 0.000 1.008 205 N CA -0.265 52.907 53.050 0.203 0.000 0.880 205 N CB 1.906 40.565 38.487 0.287 0.000 1.239 205 N HN 0.861 nan 8.380 nan 0.000 0.484 206 A N 1.908 124.818 122.820 0.149 0.000 2.279 206 A HA 0.550 4.870 4.320 0.000 0.000 0.303 206 A C -0.291 177.325 177.584 0.054 0.000 1.108 206 A CA -0.506 51.591 52.037 0.100 0.000 0.830 206 A CB 0.355 19.389 19.000 0.056 0.000 1.106 206 A HN 0.539 nan 8.150 nan 0.000 0.493 207 L N 1.164 122.363 121.223 -0.039 0.000 2.461 207 L HA 0.376 4.716 4.340 0.000 0.000 0.272 207 L C 1.196 177.773 176.870 -0.487 0.000 1.197 207 L CA 0.727 55.331 54.840 -0.393 0.000 0.836 207 L CB 0.325 42.223 42.059 -0.268 0.000 1.105 207 L HN 0.785 nan 8.230 nan 0.000 0.477 208 A N 1.608 123.868 122.820 -0.933 0.000 2.546 208 A HA 0.247 4.567 4.320 0.000 0.000 0.243 208 A C 1.155 178.616 177.584 -0.205 0.000 1.063 208 A CA 0.478 52.300 52.037 -0.358 0.000 0.757 208 A CB -0.064 18.847 19.000 -0.149 0.000 0.991 208 A HN 0.905 nan 8.150 nan 0.000 0.503 209 S N 1.519 117.168 115.700 -0.085 0.000 2.496 209 S HA 0.037 4.507 4.470 0.000 0.000 0.224 209 S C 0.663 175.258 174.600 -0.010 0.000 0.996 209 S CA 0.877 59.053 58.200 -0.040 0.000 0.927 209 S CB -0.145 63.046 63.200 -0.015 0.000 0.774 209 S HN 0.641 nan 8.310 nan 0.000 0.524 210 T N 3.046 117.602 114.554 0.003 0.000 2.758 210 T HA 0.707 5.057 4.350 0.000 0.000 0.285 210 T C 0.079 174.810 174.700 0.052 0.000 0.981 210 T CA -0.369 61.748 62.100 0.029 0.000 0.965 210 T CB 1.357 70.244 68.868 0.032 0.000 0.927 210 T HN 0.480 nan 8.240 nan 0.000 0.448 211 A N 2.175 125.031 122.820 0.061 0.000 2.498 211 A HA 0.554 4.874 4.320 0.000 0.000 0.239 211 A C 1.563 179.195 177.584 0.078 0.000 1.068 211 A CA 0.430 52.523 52.037 0.093 0.000 0.766 211 A CB -0.635 18.418 19.000 0.089 0.000 1.003 211 A HN 1.565 nan 8.150 nan 0.000 0.497 212 G N 1.514 110.363 108.800 0.083 0.000 2.217 212 G HA2 -0.174 3.786 3.960 0.000 0.000 0.246 212 G HA3 -0.174 3.786 3.960 0.000 0.000 0.246 212 G C -0.159 174.751 174.900 0.017 0.000 0.990 212 G CA 0.346 45.462 45.100 0.027 0.000 0.627 212 G HN 0.816 nan 8.290 nan 0.000 0.522 213 D N 2.254 122.694 120.400 0.067 0.000 2.177 213 D HA 0.532 5.172 4.640 0.000 0.000 0.247 213 D C -1.747 174.612 176.300 0.098 0.000 1.063 213 D CA -1.328 52.716 54.000 0.073 0.000 0.867 213 D CB 1.872 42.728 40.800 0.093 0.000 1.168 213 D HN 0.188 nan 8.370 nan 0.000 0.445 214 P HA 0.181 nan 4.420 nan 0.000 0.274 214 P C -1.014 176.225 177.300 -0.102 0.000 1.246 214 P CA -0.189 62.799 63.100 -0.186 0.000 0.795 214 P CB 0.484 32.029 31.700 -0.259 0.000 1.006 215 Y N -2.184 117.793 120.300 -0.540 0.000 2.677 215 Y HA 0.732 5.282 4.550 0.000 0.000 0.334 215 Y C -1.789 173.653 175.900 -0.763 0.000 1.196 215 Y CA -1.515 56.329 58.100 -0.428 0.000 1.059 215 Y CB 0.642 39.073 38.460 -0.048 0.000 1.315 215 Y HN 0.121 nan 8.280 nan 0.000 0.455 216 F N 1.544 121.587 119.950 0.155 0.000 2.578 216 F HA 0.740 5.267 4.527 0.000 0.000 0.311 216 F C -0.846 175.210 175.800 0.427 0.000 1.094 216 F CA -1.043 57.001 58.000 0.073 0.000 0.923 216 F CB 2.261 41.115 39.000 -0.243 0.000 1.230 216 F HN 0.382 nan 8.300 nan 0.000 0.450 217 I N 2.526 123.482 120.570 0.643 0.000 2.439 217 I HA 0.569 4.739 4.170 0.000 0.000 0.285 217 I C -0.268 176.057 176.117 0.347 0.000 1.021 217 I CA -0.884 60.735 61.300 0.532 0.000 1.091 217 I CB 1.691 39.983 38.000 0.486 0.000 1.242 217 I HN 0.752 nan 8.210 nan 0.000 0.439 218 A N 4.800 127.590 122.820 -0.051 0.000 2.371 218 A HA 0.246 4.566 4.320 0.000 0.000 0.257 218 A C 0.245 177.773 177.584 -0.094 0.000 1.089 218 A CA -0.303 51.337 52.037 -0.662 0.000 0.794 218 A CB 0.217 18.210 19.000 -1.679 0.000 1.029 218 A HN 0.753 nan 8.150 nan 0.000 0.488 219 N N 0.828 119.483 118.700 -0.075 0.000 2.374 219 N HA 0.226 4.966 4.740 0.000 0.000 0.269 219 N C 1.235 176.758 175.510 0.023 0.000 1.310 219 N CA 1.895 55.004 53.050 0.098 0.000 0.877 219 N CB -0.034 38.523 38.487 0.115 0.000 1.096 219 N HN 1.408 nan 8.380 nan 0.000 0.484 220 G N 2.789 111.617 108.800 0.047 0.000 2.199 220 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 220 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 220 G C 0.596 175.366 174.900 -0.215 0.000 0.982 220 G CA 0.295 45.317 45.100 -0.129 0.000 0.632 220 G HN 0.646 nan 8.290 nan 0.000 0.529 221 W N 1.260 122.544 121.300 -0.027 0.000 3.220 221 W HA 0.535 5.195 4.660 -0.000 0.000 0.328 221 W C 1.682 178.218 176.519 0.029 0.000 1.205 221 W CA -0.028 57.292 57.345 -0.043 0.000 1.773 221 W CB 0.501 29.881 29.460 -0.134 0.000 1.086 221 W HN 0.495 nan 8.180 nan 0.000 0.622 222 G N 1.368 110.336 108.800 0.279 0.000 2.588 222 G HA2 0.387 4.347 3.960 0.000 0.000 0.281 222 G HA3 0.387 4.347 3.960 0.000 0.000 0.281 222 G C -2.364 172.627 174.900 0.153 0.000 1.236 222 G CA -1.091 44.164 45.100 0.258 0.000 0.969 222 G HN -0.323 nan 8.290 nan 0.000 0.504 223 P HA 0.267 nan 4.420 nan 0.000 0.271 223 P C -0.851 176.428 177.300 -0.034 0.000 1.218 223 P CA 0.058 63.163 63.100 0.008 0.000 0.780 223 P CB 1.083 32.812 31.700 0.048 0.000 0.901 224 K N 1.559 121.823 120.400 -0.227 0.000 2.435 224 K HA 0.568 4.888 4.320 0.000 0.000 0.251 224 K C -1.152 175.196 176.600 -0.421 0.000 0.954 224 K CA -0.570 55.645 56.287 -0.119 0.000 0.820 224 K CB 1.860 34.394 32.500 0.056 0.000 1.292 224 K HN 0.353 nan 8.250 nan 0.000 0.436 225 Y N 0.949 121.327 120.300 0.130 0.000 2.406 225 Y HA 0.396 4.946 4.550 0.000 0.000 0.340 225 Y C -0.851 175.075 175.900 0.044 0.000 0.975 225 Y CA -1.035 57.130 58.100 0.108 0.000 1.056 225 Y CB 1.520 40.004 38.460 0.040 0.000 1.210 225 Y HN 0.332 nan 8.280 nan 0.000 0.448 226 L N 4.667 125.934 121.223 0.074 0.000 2.264 226 L HA 0.465 4.805 4.340 0.000 0.000 0.289 226 L C -0.577 176.250 176.870 -0.071 0.000 1.044 226 L CA -0.143 54.563 54.840 -0.223 0.000 0.807 226 L CB 0.552 42.099 42.059 -0.854 0.000 1.192 226 L HN 0.682 nan 8.230 nan 0.000 0.425 227 N N 2.760 121.444 118.700 -0.027 0.000 2.408 227 N HA 0.236 4.976 4.740 0.000 0.000 0.280 227 N C -0.590 174.925 175.510 0.009 0.000 1.002 227 N CA -0.217 52.834 53.050 0.002 0.000 0.907 227 N CB 1.651 40.160 38.487 0.036 0.000 1.161 227 N HN 0.690 nan 8.380 nan 0.000 0.488 228 S N 2.669 118.350 115.700 -0.031 0.000 2.575 228 S HA 0.105 4.575 4.470 0.000 0.000 0.237 228 S C 1.250 175.704 174.600 -0.244 0.000 0.975 228 S CA -0.326 57.828 58.200 -0.077 0.000 0.960 228 S CB 0.375 63.581 63.200 0.011 0.000 0.822 228 S HN 0.629 nan 8.310 nan 0.000 0.472 229 Q N 0.260 119.847 119.800 -0.355 0.000 2.187 229 Q HA 0.033 4.373 4.340 0.000 0.000 0.199 229 Q C -0.464 175.014 176.000 -0.869 0.000 0.957 229 Q CA 0.924 56.294 55.803 -0.722 0.000 0.857 229 Q CB 0.074 28.132 28.738 -1.133 0.000 0.929 229 Q HN 0.637 nan 8.270 nan 0.000 0.453 230 Y N -0.306 119.923 120.300 -0.118 0.000 2.477 230 Y HA 0.472 5.022 4.550 0.000 0.000 0.340 230 Y C 0.554 176.339 175.900 -0.193 0.000 0.987 230 Y CA -0.326 57.677 58.100 -0.161 0.000 1.127 230 Y CB 0.735 39.127 38.460 -0.114 0.000 1.139 230 Y HN 0.157 nan 8.280 nan 0.000 0.637 231 G N -0.042 108.642 108.800 -0.194 0.000 2.693 231 G HA2 -0.271 3.689 3.960 0.000 0.000 0.226 231 G HA3 -0.271 3.689 3.960 0.000 0.000 0.226 231 G C -1.284 173.483 174.900 -0.222 0.000 1.354 231 G CA -0.970 43.998 45.100 -0.220 0.000 0.873 231 G HN 0.202 nan 8.290 nan 0.000 0.562 232 Y N 1.277 121.541 120.300 -0.061 0.000 2.320 232 Y HA 0.634 5.184 4.550 0.000 0.000 0.334 232 Y C 1.001 176.788 175.900 -0.188 0.000 1.055 232 Y CA -0.278 57.702 58.100 -0.200 0.000 1.143 232 Y CB 1.725 39.942 38.460 -0.406 0.000 1.193 232 Y HN 0.582 nan 8.280 nan 0.000 0.477 233 Q N 3.350 123.194 119.800 0.073 0.000 2.347 233 Q HA 0.623 4.963 4.340 0.000 0.000 0.271 233 Q C -1.383 174.633 176.000 0.027 0.000 1.064 233 Q CA -0.740 55.085 55.803 0.036 0.000 0.800 233 Q CB 3.013 31.775 28.738 0.040 0.000 1.304 233 Q HN 0.609 nan 8.270 nan 0.000 0.438 234 I N 2.152 122.748 120.570 0.044 0.000 2.389 234 I HA 0.353 4.523 4.170 0.000 0.000 0.288 234 I C -0.671 175.463 176.117 0.028 0.000 0.999 234 I CA -0.958 60.382 61.300 0.066 0.000 1.129 234 I CB 1.726 39.829 38.000 0.172 0.000 1.288 234 I HN 0.247 nan 8.210 nan 0.000 0.444 235 V N 5.667 125.608 119.914 0.046 0.000 2.394 235 V HA 0.575 4.695 4.120 0.000 0.000 0.282 235 V C 0.388 176.514 176.094 0.054 0.000 1.031 235 V CA -0.524 61.767 62.300 -0.015 0.000 0.881 235 V CB 1.481 33.280 31.823 -0.040 0.000 0.982 235 V HN 0.815 nan 8.190 nan 0.000 0.451 236 A N 7.521 130.299 122.820 -0.069 0.000 2.316 236 A HA 0.767 5.087 4.320 0.000 0.000 0.324 236 A C -2.692 174.766 177.584 -0.210 0.000 1.375 236 A CA -1.730 50.273 52.037 -0.056 0.000 0.882 236 A CB 0.505 19.470 19.000 -0.058 0.000 1.152 236 A HN 0.624 nan 8.150 nan 0.000 0.512 237 P HA 0.185 nan 4.420 nan 0.000 0.268 237 P C -0.063 177.314 177.300 0.130 0.000 1.204 237 P CA 0.132 63.215 63.100 -0.028 0.000 0.768 237 P CB 0.335 32.083 31.700 0.080 0.000 0.842 238 F N 1.190 121.092 119.950 -0.081 0.000 2.557 238 F HA 0.180 4.707 4.527 0.000 0.000 0.278 238 F C 0.705 176.545 175.800 0.067 0.000 1.051 238 F CA 0.299 58.193 58.000 -0.178 0.000 1.357 238 F CB 0.053 38.588 39.000 -0.776 0.000 1.104 238 F HN -0.020 nan 8.300 nan 0.000 0.654 239 V N 0.895 120.897 119.914 0.147 0.000 2.577 239 V HA 0.501 4.621 4.120 0.000 0.000 0.303 239 V C -0.051 175.958 176.094 -0.141 0.000 1.042 239 V CA -0.620 61.682 62.300 0.003 0.000 0.872 239 V CB 1.673 33.320 31.823 -0.293 0.000 0.998 239 V HN 0.274 nan 8.190 nan 0.000 0.423 240 T N 1.369 115.858 114.554 -0.109 0.000 2.883 240 T HA 0.713 5.063 4.350 0.000 0.000 0.284 240 T C 1.275 175.887 174.700 -0.148 0.000 1.041 240 T CA 0.061 62.083 62.100 -0.130 0.000 1.007 240 T CB 1.947 70.774 68.868 -0.069 0.000 1.220 240 T HN 0.750 nan 8.240 nan 0.000 0.552 241 A N 0.407 123.162 122.820 -0.109 0.000 1.978 241 A HA -0.005 4.315 4.320 0.000 0.000 0.220 241 A C 2.317 179.880 177.584 -0.034 0.000 1.170 241 A CA 2.382 54.373 52.037 -0.075 0.000 0.636 241 A CB -1.892 17.082 19.000 -0.043 0.000 0.810 241 A HN 0.917 nan 8.150 nan 0.000 0.448 242 T N -0.171 114.369 114.554 -0.024 0.000 2.720 242 T HA -0.184 4.166 4.350 0.000 0.000 0.268 242 T C 2.043 176.766 174.700 0.037 0.000 1.037 242 T CA 2.060 64.162 62.100 0.003 0.000 1.144 242 T CB -0.205 68.659 68.868 -0.006 0.000 0.864 242 T HN 0.642 nan 8.240 nan 0.000 0.444 243 Q N 0.388 120.217 119.800 0.048 0.000 2.204 243 Q HA 0.395 4.735 4.340 0.000 0.000 0.198 243 Q C 2.483 178.606 176.000 0.205 0.000 0.946 243 Q CA 1.041 56.948 55.803 0.173 0.000 0.859 243 Q CB -0.419 28.495 28.738 0.294 0.000 0.946 243 Q HN 0.493 nan 8.270 nan 0.000 0.474 244 A N 0.241 123.051 122.820 -0.018 0.000 1.929 244 A HA -0.177 4.143 4.320 0.000 0.000 0.216 244 A C 0.831 178.475 177.584 0.101 0.000 1.176 244 A CA 1.068 53.063 52.037 -0.071 0.000 0.628 244 A CB -0.226 18.530 19.000 -0.407 0.000 0.816 244 A HN 0.409 nan 8.150 nan 0.000 0.444 245 Q N -0.981 118.857 119.800 0.064 0.000 2.059 245 Q HA -0.314 4.026 4.340 0.000 0.000 0.424 245 Q C 0.911 176.961 176.000 0.083 0.000 0.752 245 Q CA 1.557 57.404 55.803 0.074 0.000 0.867 245 Q CB -1.175 27.621 28.738 0.095 0.000 3.364 245 Q HN 0.836 nan 8.270 nan 0.000 0.848 246 D N 0.296 120.752 120.400 0.095 0.000 2.309 246 D HA -0.127 4.513 4.640 0.000 0.000 0.212 246 D C 1.542 177.914 176.300 0.120 0.000 0.968 246 D CA 1.847 55.902 54.000 0.092 0.000 0.882 246 D CB -0.524 40.322 40.800 0.077 0.000 0.918 246 D HN 0.670 nan 8.370 nan 0.000 0.503 247 T N -2.088 112.568 114.554 0.171 0.000 3.035 247 T HA -0.181 4.170 4.350 0.000 0.000 0.268 247 T C 0.952 175.821 174.700 0.281 0.000 1.109 247 T CA 0.522 62.761 62.100 0.232 0.000 1.119 247 T CB -0.618 68.456 68.868 0.344 0.000 0.900 247 T HN 0.142 nan 8.240 nan 0.000 0.503 248 N N 1.389 120.204 118.700 0.192 0.000 2.681 248 N HA -0.180 4.560 4.740 0.000 0.000 0.259 248 N C -0.693 174.945 175.510 0.214 0.000 1.066 248 N CA 1.001 54.137 53.050 0.143 0.000 0.717 248 N CB -1.992 36.570 38.487 0.126 0.000 0.885 248 N HN 0.968 nan 8.380 nan 0.000 0.547 249 Y N -2.396 117.886 120.300 -0.029 0.000 2.689 249 Y HA 0.764 5.314 4.550 0.000 0.000 0.333 249 Y C -0.479 175.362 175.900 -0.098 0.000 1.208 249 Y CA -0.495 57.567 58.100 -0.065 0.000 1.055 249 Y CB 0.518 38.927 38.460 -0.084 0.000 1.304 249 Y HN 0.189 nan 8.280 nan 0.000 0.455 250 T N 0.689 115.147 114.554 -0.160 0.000 2.916 250 T HA 0.783 5.133 4.350 0.000 0.000 0.292 250 T C -1.748 172.885 174.700 -0.112 0.000 1.055 250 T CA -0.670 61.286 62.100 -0.240 0.000 1.009 250 T CB 2.047 70.842 68.868 -0.122 0.000 1.118 250 T HN 1.079 nan 8.240 nan 0.000 0.497 251 L N 1.477 122.630 121.223 -0.117 0.000 2.472 251 L HA 0.822 5.162 4.340 0.000 0.000 0.260 251 L C -0.853 175.939 176.870 -0.130 0.000 0.963 251 L CA 0.209 55.016 54.840 -0.055 0.000 0.829 251 L CB 2.092 44.196 42.059 0.076 0.000 1.348 251 L HN 1.339 nan 8.230 nan 0.000 0.408 252 S N 0.559 116.104 115.700 -0.258 0.000 2.636 252 S HA 0.750 5.220 4.470 0.000 0.000 0.266 252 S C -0.801 173.386 174.600 -0.688 0.000 1.147 252 S CA -0.249 57.566 58.200 -0.642 0.000 0.815 252 S CB 1.196 64.184 63.200 -0.354 0.000 1.119 252 S HN 0.954 nan 8.310 nan 0.000 0.470 253 T N -0.629 113.440 114.554 -0.808 0.000 2.929 253 T HA 0.783 5.133 4.350 0.000 0.000 0.284 253 T C -0.388 174.136 174.700 -0.294 0.000 1.014 253 T CA -0.785 61.066 62.100 -0.414 0.000 1.051 253 T CB 0.541 69.254 68.868 -0.259 0.000 1.028 253 T HN 0.671 nan 8.240 nan 0.000 0.485 254 I N 2.033 122.448 120.570 -0.258 0.000 2.418 254 I HA 0.354 4.524 4.170 0.000 0.000 0.287 254 I C -0.009 175.977 176.117 -0.219 0.000 1.008 254 I CA -0.774 60.374 61.300 -0.254 0.000 1.104 254 I CB 2.070 39.840 38.000 -0.384 0.000 1.264 254 I HN 0.633 nan 8.210 nan 0.000 0.438 255 S N 7.208 122.815 115.700 -0.155 0.000 2.525 255 S HA 0.752 5.222 4.470 0.000 0.000 0.290 255 S C -0.375 174.116 174.600 -0.180 0.000 1.152 255 S CA -0.618 57.437 58.200 -0.242 0.000 1.072 255 S CB 1.384 64.528 63.200 -0.094 0.000 1.027 255 S HN 0.451 nan 8.310 nan 0.000 0.500 256 M N 2.091 121.524 119.600 -0.278 0.000 2.446 256 M HA 0.377 4.857 4.480 0.000 0.000 0.294 256 M C 0.043 176.321 176.300 -0.036 0.000 1.158 256 M CA -0.626 54.611 55.300 -0.104 0.000 0.899 256 M CB 2.284 34.852 32.600 -0.054 0.000 1.687 256 M HN 0.682 nan 8.290 nan 0.000 0.455 257 S N 0.452 116.024 115.700 -0.214 0.000 2.641 257 S HA 0.521 4.991 4.470 0.000 0.000 0.261 257 S C 0.389 175.042 174.600 0.088 0.000 1.257 257 S CA -0.390 57.668 58.200 -0.235 0.000 0.983 257 S CB 0.559 63.301 63.200 -0.763 0.000 0.990 257 S HN 0.781 nan 8.310 nan 0.000 0.572 258 T N -1.032 113.677 114.554 0.259 0.000 2.748 258 T HA 0.325 4.675 4.350 0.000 0.000 0.304 258 T C 0.073 174.832 174.700 0.099 0.000 1.041 258 T CA -0.483 61.748 62.100 0.218 0.000 1.033 258 T CB -0.204 68.834 68.868 0.284 0.000 0.995 258 T HN 0.626 nan 8.240 nan 0.000 0.536 259 T N 3.552 118.087 114.554 -0.031 0.000 2.744 259 T HA 0.449 4.799 4.350 0.000 0.000 0.291 259 T C -2.251 172.249 174.700 -0.333 0.000 0.957 259 T CA -0.802 61.178 62.100 -0.199 0.000 1.002 259 T CB 0.734 69.483 68.868 -0.198 0.000 0.919 259 T HN 0.531 nan 8.240 nan 0.000 0.468 260 P HA 0.090 nan 4.420 nan 0.000 0.268 260 P C 0.865 177.921 177.300 -0.407 0.000 1.208 260 P CA -0.262 62.429 63.100 -0.681 0.000 0.777 260 P CB 0.478 31.512 31.700 -1.111 0.000 0.875 261 S N -0.438 115.079 115.700 -0.304 0.000 2.507 261 S HA -0.123 4.347 4.470 0.000 0.000 0.235 261 S C 1.334 175.805 174.600 -0.216 0.000 0.988 261 S CA 1.360 59.426 58.200 -0.224 0.000 0.944 261 S CB -1.365 61.740 63.200 -0.158 0.000 0.762 261 S HN 0.615 nan 8.310 nan 0.000 0.526 262 T N -1.008 113.395 114.554 -0.252 0.000 3.107 262 T HA 0.354 4.704 4.350 0.000 0.000 0.249 262 T C 0.307 174.877 174.700 -0.216 0.000 1.096 262 T CA -0.285 61.688 62.100 -0.212 0.000 1.012 262 T CB -0.196 68.549 68.868 -0.206 0.000 0.977 262 T HN 0.182 nan 8.240 nan 0.000 0.527 263 V N 2.123 121.886 119.914 -0.252 0.000 2.459 263 V HA 0.373 4.493 4.120 0.000 0.000 0.295 263 V C 0.209 176.186 176.094 -0.194 0.000 1.029 263 V CA -0.795 61.373 62.300 -0.221 0.000 0.874 263 V CB 1.589 33.254 31.823 -0.264 0.000 0.985 263 V HN 0.314 nan 8.190 nan 0.000 0.438 264 T N 4.467 118.926 114.554 -0.157 0.000 2.814 264 T HA 0.240 4.590 4.350 0.000 0.000 0.297 264 T C 0.153 174.741 174.700 -0.187 0.000 0.956 264 T CA -0.129 61.870 62.100 -0.168 0.000 1.123 264 T CB 0.968 69.745 68.868 -0.153 0.000 0.902 264 T HN 0.393 nan 8.240 nan 0.000 0.528 265 V N 8.559 128.341 119.914 -0.220 0.000 2.493 265 V HA 0.110 4.230 4.120 0.000 0.000 0.292 265 V C -1.367 174.530 176.094 -0.329 0.000 1.016 265 V CA -1.158 60.993 62.300 -0.249 0.000 1.097 265 V CB -0.166 31.537 31.823 -0.201 0.000 0.947 265 V HN 0.750 nan 8.190 nan 0.000 0.479 266 P HA 0.233 nan 4.420 nan 0.000 0.274 266 P C -0.413 176.419 177.300 -0.781 0.000 1.237 266 P CA -0.303 62.327 63.100 -0.785 0.000 0.793 266 P CB 0.666 31.496 31.700 -1.449 0.000 0.977 267 T N 2.056 116.161 114.554 -0.749 0.000 2.767 267 T HA 0.342 4.692 4.350 0.000 0.000 0.284 267 T C -0.612 173.630 174.700 -0.765 0.000 0.973 267 T CA -0.049 61.700 62.100 -0.584 0.000 0.996 267 T CB 0.247 68.912 68.868 -0.338 0.000 0.927 267 T HN 0.328 nan 8.240 nan 0.000 0.456 268 W N 1.396 122.338 121.300 -0.597 0.000 2.639 268 W HA 0.669 5.329 4.660 0.000 0.000 0.347 268 W C 0.433 176.635 176.519 -0.528 0.000 1.067 268 W CA -0.717 56.211 57.345 -0.696 0.000 1.218 268 W CB 1.554 30.454 29.460 -0.934 0.000 1.393 268 W HN 0.504 nan 8.180 nan 0.000 0.557 269 S N 1.885 117.436 115.700 -0.248 0.000 2.543 269 S HA 0.742 5.212 4.470 0.000 0.000 0.271 269 S C -1.693 172.690 174.600 -0.361 0.000 1.148 269 S CA -0.623 57.535 58.200 -0.069 0.000 0.914 269 S CB 0.273 63.437 63.200 -0.060 0.000 1.096 269 S HN 0.275 nan 8.310 nan 0.000 0.471 270 F N 3.629 123.736 119.950 0.261 0.000 2.599 270 F HA 0.524 5.051 4.527 0.000 0.000 0.311 270 F C -1.562 174.323 175.800 0.140 0.000 1.076 270 F CA -1.724 56.391 58.000 0.192 0.000 0.937 270 F CB 1.822 40.946 39.000 0.206 0.000 1.282 270 F HN 0.342 nan 8.300 nan 0.000 0.460 271 P HA 0.014 nan 4.420 nan 0.000 0.218 271 P C 0.517 177.924 177.300 0.178 0.000 1.149 271 P CA 0.871 64.087 63.100 0.192 0.000 0.817 271 P CB 0.184 31.980 31.700 0.160 0.000 0.785 272 G N -0.229 108.691 108.800 0.199 0.000 2.425 272 G HA2 0.504 4.464 3.960 0.000 0.000 0.302 272 G HA3 0.504 4.464 3.960 0.000 0.000 0.302 272 G C -0.310 174.667 174.900 0.129 0.000 1.159 272 G CA -0.094 45.099 45.100 0.155 0.000 0.865 272 G HN 0.297 nan 8.290 nan 0.000 0.515 273 A N -0.418 122.459 122.820 0.094 0.000 2.507 273 A HA 0.470 4.790 4.320 0.000 0.000 0.235 273 A C 0.866 178.488 177.584 0.064 0.000 1.070 273 A CA 0.605 52.636 52.037 -0.010 0.000 0.768 273 A CB -0.536 18.478 19.000 0.024 0.000 1.011 273 A HN 1.978 nan 8.150 nan 0.000 0.502 274 C N -0.823 118.367 119.300 -0.183 0.000 3.171 274 C HA 1.014 5.474 4.460 0.000 0.000 0.308 274 C C -0.148 174.627 174.990 -0.358 0.000 1.334 274 C CA -0.068 58.794 59.018 -0.260 0.000 1.473 274 C CB 0.955 28.509 27.740 -0.310 0.000 1.866 274 C HN 2.151 nan 8.230 nan 0.000 0.465 275 A N 0.696 123.228 122.820 -0.479 0.000 2.606 275 A HA 0.988 5.308 4.320 0.000 0.000 0.293 275 A C -1.229 176.138 177.584 -0.362 0.000 1.082 275 A CA -0.428 51.395 52.037 -0.356 0.000 0.685 275 A CB 1.264 20.264 19.000 0.001 0.000 1.284 275 A HN 2.207 nan 8.150 nan 0.000 0.408 276 F N -0.986 118.778 119.950 -0.311 0.000 2.631 276 F HA 0.791 5.318 4.527 0.000 0.000 0.308 276 F C -0.818 174.843 175.800 -0.231 0.000 1.097 276 F CA -0.687 57.159 58.000 -0.257 0.000 0.952 276 F CB 1.811 40.723 39.000 -0.147 0.000 1.307 276 F HN 0.667 nan 8.300 nan 0.000 0.450 277 Q N 2.765 122.558 119.800 -0.011 0.000 2.331 277 Q HA 0.599 4.939 4.340 0.000 0.000 0.267 277 Q C -1.497 174.507 176.000 0.007 0.000 1.006 277 Q CA -0.976 54.764 55.803 -0.106 0.000 0.818 277 Q CB 2.279 30.904 28.738 -0.189 0.000 1.276 277 Q HN 0.822 nan 8.270 nan 0.000 0.450 278 V N 4.763 124.686 119.914 0.015 0.000 2.585 278 V HA -0.057 4.063 4.120 0.000 0.000 0.296 278 V C 0.730 176.802 176.094 -0.036 0.000 1.035 278 V CA 0.326 62.641 62.300 0.024 0.000 1.084 278 V CB 1.244 33.084 31.823 0.029 0.000 0.953 278 V HN 0.890 nan 8.190 nan 0.000 0.483 279 Q N 2.705 122.512 119.800 0.012 0.000 2.387 279 Q HA 0.248 4.588 4.340 0.000 0.000 0.212 279 Q C 0.654 176.705 176.000 0.085 0.000 0.925 279 Q CA 0.579 56.422 55.803 0.066 0.000 0.901 279 Q CB 0.775 29.613 28.738 0.166 0.000 1.020 279 Q HN 0.864 nan 8.270 nan 0.000 0.545 280 E N -1.033 119.224 120.200 0.095 0.000 2.340 280 E HA 0.470 4.820 4.350 0.000 0.000 0.273 280 E C -0.511 176.151 176.600 0.103 0.000 0.891 280 E CA 0.018 56.496 56.400 0.131 0.000 0.757 280 E CB 1.651 31.490 29.700 0.231 0.000 1.231 280 E HN 0.217 nan 8.360 nan 0.000 0.439 281 G N 2.708 111.575 108.800 0.111 0.000 2.512 281 G HA2 -0.153 3.807 3.960 0.000 0.000 0.210 281 G HA3 -0.153 3.807 3.960 0.000 0.000 0.210 281 G C -1.079 173.854 174.900 0.055 0.000 1.295 281 G CA -0.517 44.641 45.100 0.096 0.000 0.934 281 G HN 0.564 nan 8.290 nan 0.000 0.554 282 R N -0.930 119.593 120.500 0.038 0.000 2.531 282 R HA 0.555 4.895 4.340 0.000 0.000 0.293 282 R C -1.224 175.074 176.300 -0.003 0.000 1.124 282 R CA -0.683 55.429 56.100 0.019 0.000 0.945 282 R CB 2.286 32.597 30.300 0.018 0.000 1.195 282 R HN 0.527 nan 8.270 nan 0.000 0.433 283 V N 3.601 123.512 119.914 -0.006 0.000 2.487 283 V HA 0.376 4.496 4.120 0.000 0.000 0.298 283 V C -0.028 176.025 176.094 -0.068 0.000 1.028 283 V CA -0.900 61.383 62.300 -0.028 0.000 0.860 283 V CB 2.234 34.072 31.823 0.025 0.000 0.991 283 V HN 0.416 nan 8.190 nan 0.000 0.427 284 V N 5.387 125.126 119.914 -0.291 0.000 2.439 284 V HA 0.515 4.635 4.120 0.000 0.000 0.282 284 V C -0.087 175.910 176.094 -0.161 0.000 1.039 284 V CA -0.400 61.684 62.300 -0.360 0.000 0.913 284 V CB 1.785 33.104 31.823 -0.840 0.000 0.983 284 V HN 0.604 nan 8.190 nan 0.000 0.460 285 V N 5.270 125.197 119.914 0.022 0.000 2.656 285 V HA 0.561 4.681 4.120 0.000 0.000 0.307 285 V C -0.595 175.585 176.094 0.143 0.000 1.051 285 V CA -0.334 62.072 62.300 0.178 0.000 0.893 285 V CB 1.950 33.905 31.823 0.219 0.000 0.999 285 V HN 0.998 nan 8.190 nan 0.000 0.426 286 Q N 5.568 125.499 119.800 0.218 0.000 2.309 286 Q HA 0.628 4.969 4.340 0.000 0.000 0.270 286 Q C -1.716 174.434 176.000 0.250 0.000 1.023 286 Q CA -0.491 55.432 55.803 0.199 0.000 0.758 286 Q CB 1.725 30.573 28.738 0.184 0.000 1.247 286 Q HN 0.784 nan 8.270 nan 0.000 0.455 287 I N 3.818 124.521 120.570 0.222 0.000 2.436 287 I HA 0.520 4.690 4.170 0.000 0.000 0.289 287 I C 0.935 177.225 176.117 0.288 0.000 1.010 287 I CA -0.333 61.108 61.300 0.236 0.000 1.098 287 I CB 1.693 39.741 38.000 0.081 0.000 1.266 287 I HN 0.962 nan 8.210 nan 0.000 0.434 288 G N 5.069 114.023 108.800 0.257 0.000 2.651 288 G HA2 -0.411 3.549 3.960 0.000 0.000 0.315 288 G HA3 -0.411 3.549 3.960 0.000 0.000 0.315 288 G C 0.540 175.547 174.900 0.177 0.000 1.258 288 G CA 0.966 46.200 45.100 0.223 0.000 1.002 288 G HN 0.795 nan 8.290 nan 0.000 0.551 289 D N -0.311 120.163 120.400 0.123 0.000 2.328 289 D HA 0.257 4.897 4.640 0.000 0.000 0.221 289 D C 0.622 176.884 176.300 -0.063 0.000 1.072 289 D CA -0.095 53.901 54.000 -0.006 0.000 0.850 289 D CB -0.094 40.647 40.800 -0.099 0.000 0.922 289 D HN 0.396 nan 8.370 nan 0.000 0.516 290 Y N 0.581 120.921 120.300 0.066 0.000 2.300 290 Y HA 0.491 5.041 4.550 0.000 0.000 0.328 290 Y C 1.109 177.046 175.900 0.061 0.000 1.270 290 Y CA -0.872 57.266 58.100 0.063 0.000 1.352 290 Y CB 0.733 39.234 38.460 0.069 0.000 1.286 290 Y HN -0.092 nan 8.280 nan 0.000 0.536 291 A N 1.731 124.678 122.820 0.211 0.000 2.520 291 A HA 0.453 4.773 4.320 0.000 0.000 0.235 291 A C 0.227 177.899 177.584 0.146 0.000 1.065 291 A CA -0.165 51.960 52.037 0.145 0.000 0.764 291 A CB -0.521 18.546 19.000 0.113 0.000 1.002 291 A HN 0.890 nan 8.150 nan 0.000 0.502 292 A N 2.111 125.002 122.820 0.118 0.000 2.498 292 A HA 0.514 4.834 4.320 0.000 0.000 0.239 292 A C 0.561 178.188 177.584 0.073 0.000 1.068 292 A CA 0.701 52.800 52.037 0.103 0.000 0.766 292 A CB -0.192 18.876 19.000 0.114 0.000 1.003 292 A HN 0.942 nan 8.150 nan 0.000 0.497 293 T N 1.723 116.304 114.554 0.045 0.000 2.916 293 T HA 0.393 4.743 4.350 0.000 0.000 0.298 293 T C -0.721 173.975 174.700 -0.005 0.000 1.031 293 T CA -0.486 61.629 62.100 0.024 0.000 0.993 293 T CB 1.451 70.330 68.868 0.019 0.000 1.045 293 T HN 0.750 nan 8.240 nan 0.000 0.454 294 E N 2.569 122.765 120.200 -0.007 0.000 2.174 294 E HA 0.477 4.827 4.350 0.000 0.000 0.282 294 E C -1.126 175.470 176.600 -0.008 0.000 0.992 294 E CA -0.663 55.724 56.400 -0.021 0.000 0.803 294 E CB 0.585 30.277 29.700 -0.012 0.000 1.090 294 E HN 0.278 nan 8.360 nan 0.000 0.396 295 L N 3.392 124.614 121.223 -0.002 0.000 2.322 295 L HA 0.552 4.892 4.340 0.000 0.000 0.279 295 L C 0.683 177.557 176.870 0.007 0.000 1.036 295 L CA 0.024 54.863 54.840 -0.002 0.000 0.807 295 L CB 1.815 43.880 42.059 0.009 0.000 1.226 295 L HN 0.666 nan 8.230 nan 0.000 0.433 296 G N 0.067 108.866 108.800 -0.002 0.000 3.107 296 G HA2 0.452 4.412 3.960 0.000 0.000 0.232 296 G HA3 0.452 4.412 3.960 0.000 0.000 0.232 296 G C -0.906 173.978 174.900 -0.027 0.000 1.339 296 G CA -0.647 44.457 45.100 0.007 0.000 1.033 296 G HN 0.499 nan 8.290 nan 0.000 0.567 297 S N -0.326 115.367 115.700 -0.013 0.000 2.673 297 S HA 0.332 4.802 4.470 0.000 0.000 0.308 297 S C 1.508 175.941 174.600 -0.279 0.000 1.246 297 S CA 0.997 59.155 58.200 -0.070 0.000 1.077 297 S CB 0.343 63.559 63.200 0.028 0.000 0.814 297 S HN 2.126 nan 8.310 nan 0.000 0.503 298 G N 2.821 111.329 108.800 -0.487 0.000 2.212 298 G HA2 -0.245 3.715 3.960 0.000 0.000 0.266 298 G HA3 -0.245 3.715 3.960 0.000 0.000 0.266 298 G C -0.270 174.252 174.900 -0.630 0.000 0.978 298 G CA 0.151 44.643 45.100 -1.014 0.000 0.632 298 G HN 0.678 nan 8.290 nan 0.000 0.537 299 D N 0.111 120.308 120.400 -0.338 0.000 2.399 299 D HA 0.473 5.113 4.640 0.000 0.000 0.241 299 D C 0.415 176.516 176.300 -0.332 0.000 1.133 299 D CA 0.170 54.010 54.000 -0.267 0.000 0.890 299 D CB 1.812 42.526 40.800 -0.143 0.000 1.201 299 D HN 0.174 nan 8.370 nan 0.000 0.432 300 V N 1.095 120.787 119.914 -0.370 0.000 2.540 300 V HA 0.630 4.750 4.120 0.000 0.000 0.302 300 V C 0.012 175.817 176.094 -0.483 0.000 1.035 300 V CA -0.857 61.189 62.300 -0.424 0.000 0.873 300 V CB 1.696 33.298 31.823 -0.369 0.000 0.992 300 V HN 0.683 nan 8.190 nan 0.000 0.428 301 A N 4.593 126.947 122.820 -0.777 0.000 2.317 301 A HA 0.870 5.190 4.320 0.000 0.000 0.327 301 A C -1.239 175.914 177.584 -0.718 0.000 1.178 301 A CA -0.387 51.158 52.037 -0.820 0.000 0.817 301 A CB 0.920 19.211 19.000 -1.181 0.000 1.189 301 A HN 0.797 nan 8.150 nan 0.000 0.489 302 F N 2.505 121.945 119.950 -0.849 0.000 2.493 302 F HA 0.733 5.260 4.527 0.000 0.000 0.329 302 F C -1.177 174.307 175.800 -0.527 0.000 1.126 302 F CA -0.996 56.559 58.000 -0.742 0.000 0.937 302 F CB 1.404 39.736 39.000 -1.114 0.000 1.146 302 F HN 0.371 nan 8.300 nan 0.000 0.442 303 I N 8.068 127.842 120.570 -1.326 0.000 2.410 303 I HA 0.393 4.563 4.170 0.000 0.000 0.286 303 I C -2.401 173.099 176.117 -1.028 0.000 1.009 303 I CA -2.178 58.562 61.300 -0.933 0.000 1.111 303 I CB 1.585 39.095 38.000 -0.818 0.000 1.262 303 I HN 0.424 nan 8.210 nan 0.000 0.443 304 P HA 0.093 nan 4.420 nan 0.000 0.269 304 P C 0.376 177.619 177.300 -0.095 0.000 1.209 304 P CA -0.242 62.719 63.100 -0.231 0.000 0.776 304 P CB 0.501 32.227 31.700 0.045 0.000 0.876 305 G N 1.574 110.371 108.800 -0.005 0.000 2.224 305 G HA2 0.264 4.224 3.960 0.000 0.000 0.239 305 G HA3 0.264 4.224 3.960 0.000 0.000 0.239 305 G C 1.086 176.048 174.900 0.104 0.000 1.240 305 G CA 0.352 45.503 45.100 0.085 0.000 0.896 305 G HN 0.902 nan 8.290 nan 0.000 0.496 306 G N 0.206 109.089 108.800 0.139 0.000 2.179 306 G HA2 -0.196 3.764 3.960 0.000 0.000 0.260 306 G HA3 -0.196 3.764 3.960 0.000 0.000 0.260 306 G C 0.298 175.272 174.900 0.123 0.000 0.977 306 G CA 0.329 45.501 45.100 0.119 0.000 0.641 306 G HN 1.293 nan 8.290 nan 0.000 0.533 307 V N 1.202 121.205 119.914 0.149 0.000 2.439 307 V HA 0.419 4.539 4.120 0.000 0.000 0.282 307 V C 0.680 176.929 176.094 0.258 0.000 1.039 307 V CA -0.695 61.703 62.300 0.164 0.000 0.913 307 V CB 1.654 33.556 31.823 0.132 0.000 0.983 307 V HN 0.396 nan 8.190 nan 0.000 0.460 308 E N 4.072 124.397 120.200 0.208 0.000 2.383 308 E HA 0.477 4.827 4.350 0.000 0.000 0.264 308 E C -0.934 175.881 176.600 0.358 0.000 1.050 308 E CA 0.019 56.543 56.400 0.207 0.000 0.896 308 E CB 0.936 30.680 29.700 0.073 0.000 0.982 308 E HN 0.561 nan 8.360 nan 0.000 0.424 309 F N -0.664 119.383 119.950 0.160 0.000 2.662 309 F HA 0.648 5.175 4.527 0.000 0.000 0.312 309 F C -1.283 174.672 175.800 0.259 0.000 1.113 309 F CA -1.287 56.835 58.000 0.202 0.000 0.951 309 F CB 1.233 40.367 39.000 0.223 0.000 1.344 309 F HN 0.090 nan 8.300 nan 0.000 0.462 310 K N 1.360 121.957 120.400 0.327 0.000 2.422 310 K HA 0.619 4.939 4.320 0.000 0.000 0.251 310 K C -1.963 174.890 176.600 0.420 0.000 0.933 310 K CA -0.891 55.521 56.287 0.208 0.000 0.798 310 K CB 2.741 35.296 32.500 0.093 0.000 1.238 310 K HN 0.776 nan 8.250 nan 0.000 0.428 311 Y N -0.337 120.119 120.300 0.260 0.000 2.562 311 Y HA 0.718 5.268 4.550 0.000 0.000 0.345 311 Y C -1.387 174.617 175.900 0.174 0.000 1.045 311 Y CA -1.427 56.777 58.100 0.175 0.000 1.028 311 Y CB 1.089 39.650 38.460 0.168 0.000 1.297 311 Y HN 0.646 nan 8.280 nan 0.000 0.463 312 Y N -0.956 119.381 120.300 0.061 0.000 2.656 312 Y HA 0.697 5.247 4.550 0.000 0.000 0.334 312 Y C -1.270 174.663 175.900 0.054 0.000 1.179 312 Y CA -1.526 56.551 58.100 -0.038 0.000 1.050 312 Y CB 1.266 39.674 38.460 -0.087 0.000 1.308 312 Y HN 0.783 nan 8.280 nan 0.000 0.456 313 S N 0.975 116.800 115.700 0.209 0.000 2.452 313 S HA 0.222 4.692 4.470 0.000 0.000 0.284 313 S C 0.589 175.308 174.600 0.198 0.000 1.171 313 S CA -0.250 58.020 58.200 0.118 0.000 1.064 313 S CB 1.082 64.335 63.200 0.088 0.000 0.967 313 S HN 0.840 nan 8.310 nan 0.000 0.484 314 E N 4.677 124.941 120.200 0.106 0.000 2.170 314 E HA 0.246 4.596 4.350 0.000 0.000 0.191 314 E C 0.739 177.332 176.600 -0.013 0.000 0.981 314 E CA 0.744 57.205 56.400 0.101 0.000 0.830 314 E CB -0.086 29.654 29.700 0.065 0.000 0.775 314 E HN 0.770 nan 8.360 nan 0.000 0.470 315 A N -0.381 122.444 122.820 0.008 0.000 2.386 315 A HA 0.108 4.428 4.320 0.000 0.000 0.248 315 A C 0.107 177.739 177.584 0.079 0.000 1.082 315 A CA -0.221 51.817 52.037 0.002 0.000 0.789 315 A CB -0.102 18.952 19.000 0.090 0.000 1.025 315 A HN 0.330 nan 8.150 nan 0.000 0.490 316 Y N -0.065 120.371 120.300 0.227 0.000 2.333 316 Y HA 0.012 4.562 4.550 0.000 0.000 0.290 316 Y C 0.506 176.675 175.900 0.448 0.000 1.144 316 Y CA 1.665 59.945 58.100 0.299 0.000 1.228 316 Y CB -0.262 38.352 38.460 0.258 0.000 0.985 316 Y HN 0.522 nan 8.280 nan 0.000 0.542 317 F N -0.644 119.522 119.950 0.360 0.000 2.588 317 F HA 0.596 5.123 4.527 0.000 0.000 0.318 317 F C -0.780 175.144 175.800 0.206 0.000 1.155 317 F CA -0.971 57.229 58.000 0.334 0.000 0.967 317 F CB 1.265 40.419 39.000 0.256 0.000 1.236 317 F HN -0.404 nan 8.300 nan 0.000 0.455 318 S N 4.990 120.475 115.700 -0.358 0.000 2.570 318 S HA 0.603 5.073 4.470 0.000 0.000 0.286 318 S C -1.540 172.743 174.600 -0.529 0.000 1.099 318 S CA -0.950 57.091 58.200 -0.264 0.000 0.913 318 S CB 2.180 65.315 63.200 -0.108 0.000 1.085 318 S HN 0.656 nan 8.310 nan 0.000 0.480 319 K N 1.763 122.020 120.400 -0.239 0.000 2.443 319 K HA 0.676 4.996 4.320 0.000 0.000 0.252 319 K C -1.280 175.260 176.600 -0.100 0.000 0.933 319 K CA -0.672 55.510 56.287 -0.175 0.000 0.792 319 K CB 1.423 33.939 32.500 0.027 0.000 1.185 319 K HN 0.548 nan 8.250 nan 0.000 0.425 320 V N 1.774 121.593 119.914 -0.159 0.000 2.864 320 V HA 0.624 4.744 4.120 0.000 0.000 0.314 320 V C -1.154 174.856 176.094 -0.140 0.000 1.073 320 V CA -1.176 61.045 62.300 -0.132 0.000 0.956 320 V CB 1.602 33.277 31.823 -0.247 0.000 1.023 320 V HN 0.721 nan 8.190 nan 0.000 0.435 321 L N 4.261 125.403 121.223 -0.135 0.000 2.276 321 L HA 0.692 5.032 4.340 0.000 0.000 0.286 321 L C -0.859 175.952 176.870 -0.099 0.000 1.061 321 L CA -0.131 54.571 54.840 -0.230 0.000 0.807 321 L CB 0.856 42.670 42.059 -0.408 0.000 1.177 321 L HN 0.809 nan 8.230 nan 0.000 0.429 322 F N 5.815 125.595 119.950 -0.284 0.000 2.507 322 F HA 0.692 5.219 4.527 0.000 0.000 0.325 322 F C -1.238 174.395 175.800 -0.278 0.000 1.116 322 F CA -0.662 57.185 58.000 -0.254 0.000 0.930 322 F CB 1.756 40.563 39.000 -0.322 0.000 1.146 322 F HN 0.355 nan 8.300 nan 0.000 0.447 323 V N 5.146 124.336 119.914 -1.206 0.000 2.735 323 V HA 0.810 4.930 4.120 0.000 0.000 0.310 323 V C -1.455 173.845 176.094 -1.324 0.000 1.061 323 V CA -0.142 61.536 62.300 -1.036 0.000 0.913 323 V CB 2.029 33.297 31.823 -0.924 0.000 1.005 323 V HN 0.924 nan 8.190 nan 0.000 0.428 324 S N 4.048 119.314 115.700 -0.724 0.000 2.575 324 S HA 0.534 5.004 4.470 0.000 0.000 0.278 324 S C -0.701 173.865 174.600 -0.057 0.000 1.139 324 S CA -0.166 57.806 58.200 -0.380 0.000 0.954 324 S CB 1.825 64.930 63.200 -0.159 0.000 1.054 324 S HN 1.303 nan 8.310 nan 0.000 0.483 325 S N 3.275 119.053 115.700 0.129 0.000 2.499 325 S HA 0.690 5.160 4.470 0.000 0.000 0.275 325 S C 0.507 175.188 174.600 0.136 0.000 1.257 325 S CA 0.928 59.255 58.200 0.212 0.000 1.050 325 S CB -0.424 62.943 63.200 0.279 0.000 0.937 325 S HN 2.068 nan 8.310 nan 0.000 0.490 326 G N 2.844 111.720 108.800 0.128 0.000 2.497 326 G HA2 -0.098 3.862 3.960 0.000 0.000 0.686 326 G HA3 -0.098 3.862 3.960 0.000 0.000 0.686 326 G C 0.301 175.229 174.900 0.048 0.000 1.288 326 G CA -0.061 45.095 45.100 0.092 0.000 0.899 326 G HN 1.464 nan 8.290 nan 0.000 0.608 327 S N -1.600 114.122 115.700 0.037 0.000 2.517 327 S HA 0.292 4.762 4.470 0.000 0.000 0.214 327 S C 0.485 175.079 174.600 -0.010 0.000 0.991 327 S CA 1.125 59.325 58.200 0.001 0.000 0.906 327 S CB 0.463 63.668 63.200 0.009 0.000 0.789 327 S HN 0.551 nan 8.310 nan 0.000 0.513 328 D N 1.656 122.065 120.400 0.016 0.000 2.945 328 D HA 0.293 4.933 4.640 0.000 0.000 0.366 328 D C 0.544 176.824 176.300 -0.034 0.000 1.352 328 D CA -0.140 53.872 54.000 0.020 0.000 0.810 328 D CB 0.844 41.700 40.800 0.094 0.000 1.170 328 D HN 0.436 nan 8.370 nan 0.000 0.461 329 G N 0.444 109.115 108.800 -0.215 0.000 2.553 329 G HA2 0.135 4.095 3.960 0.000 0.000 0.278 329 G HA3 0.135 4.095 3.960 0.000 0.000 0.278 329 G C 1.178 175.520 174.900 -0.930 0.000 1.349 329 G CA -0.434 44.256 45.100 -0.684 0.000 1.037 329 G HN 0.199 nan 8.290 nan 0.000 0.508 330 L N 0.096 120.556 121.223 -1.272 0.000 2.012 330 L HA -0.121 4.219 4.340 0.000 0.000 0.210 330 L C 2.615 179.010 176.870 -0.793 0.000 1.073 330 L CA 3.041 57.229 54.840 -1.087 0.000 0.748 330 L CB -0.675 40.767 42.059 -1.028 0.000 0.891 330 L HN 0.705 nan 8.230 nan 0.000 0.431 331 D N -1.291 118.610 120.400 -0.831 0.000 2.097 331 D HA -0.297 4.343 4.640 0.000 0.000 0.195 331 D C 2.032 178.130 176.300 -0.337 0.000 0.989 331 D CA 1.599 55.250 54.000 -0.580 0.000 0.827 331 D CB -0.647 39.873 40.800 -0.466 0.000 0.966 331 D HN 0.479 nan 8.370 nan 0.000 0.456 332 Q N 0.616 120.256 119.800 -0.267 0.000 2.119 332 Q HA -0.132 4.208 4.340 0.000 0.000 0.201 332 Q C 1.966 177.881 176.000 -0.141 0.000 0.972 332 Q CA 1.444 57.134 55.803 -0.189 0.000 0.847 332 Q CB -0.543 28.113 28.738 -0.138 0.000 0.903 332 Q HN 0.341 nan 8.270 nan 0.000 0.433 333 N N -0.242 118.385 118.700 -0.122 0.000 2.069 333 N HA -0.157 4.583 4.740 0.000 0.000 0.191 333 N C 1.687 177.207 175.510 0.015 0.000 1.031 333 N CA 1.471 54.533 53.050 0.020 0.000 0.852 333 N CB -0.149 38.431 38.487 0.157 0.000 1.018 333 N HN 0.363 nan 8.380 nan 0.000 0.423 334 L N 0.429 121.603 121.223 -0.081 0.000 2.083 334 L HA -0.122 4.218 4.340 0.000 0.000 0.209 334 L C 2.553 179.398 176.870 -0.041 0.000 1.083 334 L CA 0.634 55.459 54.840 -0.024 0.000 0.752 334 L CB -0.416 41.586 42.059 -0.095 0.000 0.899 334 L HN -0.021 nan 8.230 nan 0.000 0.433 335 V N 0.252 120.089 119.914 -0.128 0.000 2.261 335 V HA -0.284 3.836 4.120 0.000 0.000 0.246 335 V C 2.203 178.200 176.094 -0.162 0.000 1.047 335 V CA 1.977 64.145 62.300 -0.220 0.000 1.015 335 V CB -0.657 30.900 31.823 -0.443 0.000 0.642 335 V HN 0.501 nan 8.190 nan 0.000 0.446 336 N N 0.880 119.511 118.700 -0.114 0.000 2.205 336 N HA -0.107 4.633 4.740 0.000 0.000 0.186 336 N C 1.651 177.159 175.510 -0.004 0.000 1.015 336 N CA 1.542 54.560 53.050 -0.054 0.000 0.862 336 N CB -0.498 37.975 38.487 -0.022 0.000 0.986 336 N HN 0.548 nan 8.380 nan 0.000 0.429 337 G N -1.010 107.801 108.800 0.019 0.000 3.141 337 G HA2 0.324 4.284 3.960 0.000 0.000 0.218 337 G HA3 0.324 4.284 3.960 0.000 0.000 0.218 337 G C 0.650 175.560 174.900 0.017 0.000 1.170 337 G CA 0.320 45.439 45.100 0.032 0.000 0.769 337 G HN 0.414 nan 8.290 nan 0.000 0.546 338 G N -0.194 108.624 108.800 0.029 0.000 3.119 338 G HA2 0.651 4.611 3.960 0.000 0.000 0.206 338 G HA3 0.651 4.611 3.960 0.000 0.000 0.206 338 G C -0.770 174.192 174.900 0.104 0.000 1.313 338 G CA -0.621 44.512 45.100 0.054 0.000 1.010 338 G HN 0.365 nan 8.290 nan 0.000 0.578 339 E N -0.692 119.603 120.200 0.158 0.000 2.408 339 E HA 0.393 4.743 4.350 0.000 0.000 0.275 339 E C -1.172 175.598 176.600 0.282 0.000 0.935 339 E CA -0.730 55.791 56.400 0.202 0.000 0.775 339 E CB 2.022 31.806 29.700 0.141 0.000 1.277 339 E HN 0.386 nan 8.360 nan 0.000 0.455 340 E N 1.184 121.525 120.200 0.235 0.000 2.442 340 E HA 0.016 4.366 4.350 0.000 0.000 0.262 340 E C -1.122 175.584 176.600 0.177 0.000 1.004 340 E CA 0.290 56.718 56.400 0.045 0.000 0.928 340 E CB 0.838 30.543 29.700 0.009 0.000 0.937 340 E HN 0.381 nan 8.360 nan 0.000 0.446 341 W N 1.536 122.714 121.300 -0.203 0.000 3.256 341 W HA 0.191 4.851 4.660 0.000 0.000 0.324 341 W C -0.728 175.707 176.519 -0.141 0.000 1.196 341 W CA -0.562 56.708 57.345 -0.125 0.000 1.206 341 W CB 1.975 31.386 29.460 -0.082 0.000 1.385 341 W HN 0.351 nan 8.180 nan 0.000 0.522 342 S N 2.624 117.893 115.700 -0.719 0.000 2.602 342 S HA 0.113 4.583 4.470 0.000 0.000 0.240 342 S C -0.102 174.143 174.600 -0.591 0.000 0.992 342 S CA -0.016 57.867 58.200 -0.527 0.000 0.971 342 S CB 0.549 63.502 63.200 -0.412 0.000 0.855 342 S HN 0.313 nan 8.310 nan 0.000 0.481 343 S N 0.630 115.848 115.700 -0.805 0.000 2.570 343 S HA 0.416 4.886 4.470 0.000 0.000 0.286 343 S C 0.941 175.493 174.600 -0.080 0.000 1.099 343 S CA -0.677 57.247 58.200 -0.459 0.000 0.913 343 S CB 1.563 64.462 63.200 -0.502 0.000 1.085 343 S HN 0.139 nan 8.310 nan 0.000 0.480 344 V N 1.191 121.064 119.914 -0.068 0.000 3.306 344 V HA 0.324 4.444 4.120 0.000 0.000 0.264 344 V C 0.637 176.800 176.094 0.114 0.000 1.149 344 V CA 0.542 62.872 62.300 0.050 0.000 1.143 344 V CB -0.381 31.417 31.823 -0.042 0.000 0.767 344 V HN 0.496 nan 8.190 nan 0.000 0.476 345 S N 1.059 116.776 115.700 0.029 0.000 2.549 345 S HA 0.769 5.239 4.470 0.000 0.000 0.297 345 S C -0.420 174.244 174.600 0.106 0.000 1.115 345 S CA -0.536 57.591 58.200 -0.121 0.000 1.059 345 S CB 1.305 64.342 63.200 -0.271 0.000 1.046 345 S HN 0.526 nan 8.310 nan 0.000 0.506 346 F N 0.708 120.728 119.950 0.117 0.000 2.375 346 F HA 0.730 5.257 4.527 0.000 0.000 0.317 346 F C -2.538 173.110 175.800 -0.252 0.000 1.124 346 F CA -3.035 54.863 58.000 -0.169 0.000 1.050 346 F CB -1.534 37.255 39.000 -0.351 0.000 1.314 346 F HN 0.240 nan 8.300 nan 0.000 0.511 347 P HA 0.151 nan 4.420 nan 0.000 0.268 347 P C 0.008 177.260 177.300 -0.079 0.000 1.208 347 P CA 0.167 63.164 63.100 -0.171 0.000 0.777 347 P CB 0.751 32.274 31.700 -0.295 0.000 0.875 348 A N 1.678 124.458 122.820 -0.066 0.000 2.119 348 A HA -0.009 4.311 4.320 0.000 0.000 0.216 348 A C 0.472 177.979 177.584 -0.129 0.000 1.152 348 A CA 1.043 53.024 52.037 -0.093 0.000 0.708 348 A CB -0.360 18.590 19.000 -0.083 0.000 0.805 348 A HN 0.515 nan 8.150 nan 0.000 0.460 349 D N -2.177 118.178 120.400 -0.075 0.000 2.457 349 D HA 0.363 5.003 4.640 0.000 0.000 0.240 349 D C -0.626 175.697 176.300 0.040 0.000 1.041 349 D CA -0.468 53.492 54.000 -0.067 0.000 0.861 349 D CB 0.807 41.626 40.800 0.031 0.000 1.394 349 D HN 0.378 nan 8.370 nan 0.000 0.473 350 W N 0.000 121.396 121.300 0.160 0.000 2.388 350 W HA 0.000 4.660 4.660 0.000 0.000 0.303 350 W CA 0.000 57.374 57.345 0.049 0.000 1.226 350 W CB 0.000 29.426 29.460 -0.057 0.000 1.126 350 W HN 0.000 nan 8.180 nan 0.000 0.535