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 1fxo_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKRKGIILAG GSGTRLHPAT LAISKQLLPV YDKPMIYYPL STLMLAGIRE DATA SEQUENCE ILIISTPQDT PRFQQLLGDG SNWGLDLQYA VQPSPDGLAQ AFLIGESFIG DATA SEQUENCE NDLSALVLGD NLYYGHDFHE LLGSASQRQT GASVFAYHVL DPERYGVVEF DATA SEQUENCE DQGGKAISLE EKPLEPKSNY AVTGLYFYDQ QVVDIARDLK PSPRGELEIT DATA SEQUENCE DVNRAYLERG QLSVEIMGRG YAWLDTGTHD SLLEAGQFIA TLENRQGLKV DATA SEQUENCE ACPEEIAYRQ KWIDAAQLEK LAAPLAKNGY GQYLKRLLTE TVY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 K N 3.247 123.648 120.400 0.001 0.000 2.448 2 K HA 0.235 4.555 4.320 0.001 0.000 0.278 2 K C -0.674 175.932 176.600 0.011 0.000 1.009 2 K CA 0.165 56.449 56.287 -0.004 0.000 0.995 2 K CB 0.801 33.280 32.500 -0.034 0.000 0.917 2 K HN 0.671 nan 8.250 nan 0.000 0.481 3 R N 3.825 124.343 120.500 0.030 0.000 2.387 3 R HA 0.214 4.554 4.340 0.001 0.000 0.314 3 R C -0.763 175.559 176.300 0.038 0.000 0.958 3 R CA -0.650 55.484 56.100 0.056 0.000 0.846 3 R CB 0.964 31.331 30.300 0.111 0.000 1.147 3 R HN 0.567 nan 8.270 nan 0.000 0.447 4 K N 1.740 122.160 120.400 0.033 0.000 2.098 4 K HA 0.406 4.726 4.320 0.001 0.000 0.258 4 K C -0.055 176.643 176.600 0.163 0.000 0.973 4 K CA -0.739 55.582 56.287 0.057 0.000 0.898 4 K CB 1.935 34.377 32.500 -0.097 0.000 1.057 4 K HN 0.716 nan 8.250 nan 0.000 0.447 5 G N 1.361 110.290 108.800 0.215 0.000 2.432 5 G HA2 0.688 4.649 3.960 0.001 0.000 0.331 5 G HA3 0.688 4.649 3.960 0.001 0.000 0.331 5 G C -0.749 174.220 174.900 0.114 0.000 1.170 5 G CA -0.688 44.492 45.100 0.133 0.000 0.943 5 G HN 0.461 nan 8.290 nan 0.000 0.483 6 I N 0.728 121.300 120.570 0.003 0.000 2.569 6 I HA 0.351 4.521 4.170 0.001 0.000 0.290 6 I C -0.755 175.308 176.117 -0.090 0.000 1.088 6 I CA -0.637 60.588 61.300 -0.125 0.000 1.047 6 I CB 2.527 40.418 38.000 -0.182 0.000 1.237 6 I HN 0.201 nan 8.210 nan 0.000 0.421 7 I N 6.298 126.790 120.570 -0.129 0.000 2.339 7 I HA 0.263 4.433 4.170 0.001 0.000 0.290 7 I C -0.677 175.372 176.117 -0.112 0.000 0.994 7 I CA -0.749 60.508 61.300 -0.072 0.000 1.191 7 I CB 1.758 39.726 38.000 -0.054 0.000 1.343 7 I HN 0.302 nan 8.210 nan 0.000 0.458 8 L N 7.453 128.645 121.223 -0.051 0.000 2.268 8 L HA 0.531 4.872 4.340 0.001 0.000 0.289 8 L C 0.421 177.272 176.870 -0.031 0.000 1.064 8 L CA 0.228 55.033 54.840 -0.059 0.000 0.824 8 L CB 0.806 42.854 42.059 -0.019 0.000 1.202 8 L HN 0.703 nan 8.230 nan 0.000 0.433 9 A N 4.325 127.089 122.820 -0.093 0.000 2.985 9 A HA 0.707 5.028 4.320 0.001 0.000 0.303 9 A C 0.551 178.125 177.584 -0.017 0.000 1.048 9 A CA 0.059 52.051 52.037 -0.075 0.000 1.016 9 A CB -0.453 18.386 19.000 -0.269 0.000 1.118 9 A HN 0.754 nan 8.150 nan 0.000 0.529 10 G N -0.575 108.231 108.800 0.009 0.000 2.543 10 G HA2 0.544 4.504 3.960 0.001 0.000 0.267 10 G HA3 0.544 4.504 3.960 0.001 0.000 0.267 10 G C 0.571 175.506 174.900 0.058 0.000 1.406 10 G CA 0.098 45.220 45.100 0.037 0.000 1.048 10 G HN 0.667 nan 8.290 nan 0.000 0.548 11 G N -2.265 106.564 108.800 0.047 0.000 3.134 11 G HA2 0.519 4.479 3.960 0.001 0.000 0.158 11 G HA3 0.519 4.479 3.960 0.001 0.000 0.158 11 G C 0.737 175.646 174.900 0.015 0.000 1.334 11 G CA 1.538 46.663 45.100 0.042 0.000 1.001 11 G HN 1.923 nan 8.290 nan 0.000 0.600 12 S N -4.042 111.658 115.700 0.000 0.000 1.492 12 S HA 0.035 4.505 4.470 0.001 0.000 0.252 12 S C 2.439 177.005 174.600 -0.057 0.000 0.575 12 S CA 1.308 59.495 58.200 -0.020 0.000 0.913 12 S CB -1.536 61.645 63.200 -0.031 0.000 0.734 12 S HN 2.616 nan 8.310 nan 0.000 0.488 13 G N 1.938 110.676 108.800 -0.103 0.000 4.825 13 G HA2 -0.433 3.527 3.960 0.001 0.000 0.224 13 G HA3 -0.433 3.527 3.960 0.001 0.000 0.224 13 G C 1.538 176.117 174.900 -0.536 0.000 1.356 13 G CA 2.116 47.066 45.100 -0.251 0.000 0.966 13 G HN 1.878 nan 8.290 nan 0.000 0.690 14 T N 1.593 115.913 114.554 -0.390 0.000 2.836 14 T HA -0.236 4.114 4.350 0.001 0.000 0.268 14 T C 2.086 176.659 174.700 -0.211 0.000 1.080 14 T CA 2.357 64.283 62.100 -0.289 0.000 1.128 14 T CB -0.348 68.506 68.868 -0.023 0.000 0.839 14 T HN 0.945 nan 8.240 nan 0.000 0.507 15 R N 1.640 122.021 120.500 -0.197 0.000 2.070 15 R HA -0.013 4.327 4.340 0.001 0.000 0.232 15 R C 1.915 178.129 176.300 -0.143 0.000 1.138 15 R CA 1.418 57.433 56.100 -0.142 0.000 0.936 15 R CB -0.559 29.654 30.300 -0.146 0.000 0.839 15 R HN 0.414 nan 8.270 nan 0.000 0.429 16 L N 1.167 122.275 121.223 -0.191 0.000 2.627 16 L HA 0.164 4.504 4.340 0.001 0.000 0.232 16 L C 0.228 177.195 176.870 0.161 0.000 1.150 16 L CA -0.287 54.499 54.840 -0.089 0.000 0.917 16 L CB -0.469 41.530 42.059 -0.100 0.000 1.104 16 L HN 0.292 nan 8.230 nan 0.000 0.445 17 H N 1.390 120.509 119.070 0.082 0.000 2.707 17 H HA 0.067 4.623 4.556 0.001 0.000 0.359 17 H C -1.122 174.264 175.328 0.096 0.000 1.113 17 H CA -1.490 54.604 56.048 0.076 0.000 1.422 17 H CB 1.007 30.794 29.762 0.042 0.000 1.443 17 H HN -0.021 nan 8.280 nan 0.000 0.591 18 P HA 0.058 nan 4.420 nan 0.000 0.255 18 P C 0.963 178.343 177.300 0.133 0.000 1.248 18 P CA 0.399 63.575 63.100 0.125 0.000 0.807 18 P CB 0.268 31.986 31.700 0.030 0.000 1.150 19 A N 1.402 124.318 122.820 0.160 0.000 1.948 19 A HA -0.170 4.151 4.320 0.001 0.000 0.220 19 A C 1.994 179.659 177.584 0.135 0.000 1.177 19 A CA 2.517 54.624 52.037 0.116 0.000 0.636 19 A CB -1.698 17.395 19.000 0.155 0.000 0.815 19 A HN 0.407 nan 8.150 nan 0.000 0.449 20 T N -2.860 111.825 114.554 0.218 0.000 3.186 20 T HA 0.442 4.793 4.350 0.001 0.000 0.257 20 T C 1.266 176.106 174.700 0.233 0.000 1.029 20 T CA 0.088 62.308 62.100 0.200 0.000 0.916 20 T CB -0.139 68.823 68.868 0.155 0.000 1.041 20 T HN 0.259 nan 8.240 nan 0.000 0.562 21 L N 0.248 121.560 121.223 0.148 0.000 2.141 21 L HA 0.082 4.423 4.340 0.001 0.000 0.209 21 L C 2.898 179.768 176.870 -0.000 0.000 1.094 21 L CA 1.439 56.260 54.840 -0.032 0.000 0.763 21 L CB -0.341 41.625 42.059 -0.156 0.000 0.908 21 L HN 0.493 nan 8.230 nan 0.000 0.437 22 A N -1.009 121.819 122.820 0.014 0.000 2.063 22 A HA 0.318 4.638 4.320 0.001 0.000 0.211 22 A C 0.850 178.437 177.584 0.004 0.000 1.177 22 A CA 0.313 52.349 52.037 -0.001 0.000 0.759 22 A CB 0.228 19.222 19.000 -0.010 0.000 0.857 22 A HN 0.250 nan 8.150 nan 0.000 0.468 23 I N -0.687 119.897 120.570 0.023 0.000 2.656 23 I HA 0.239 4.409 4.170 0.001 0.000 0.292 23 I C 0.089 176.230 176.117 0.039 0.000 1.144 23 I CA -0.618 60.687 61.300 0.008 0.000 1.038 23 I CB 2.277 40.273 38.000 -0.006 0.000 1.244 23 I HN 0.048 nan 8.210 nan 0.000 0.420 24 S N 4.832 120.549 115.700 0.028 0.000 2.560 24 S HA 0.055 4.526 4.470 0.001 0.000 0.284 24 S C 1.308 175.950 174.600 0.070 0.000 1.327 24 S CA -0.030 58.211 58.200 0.069 0.000 1.055 24 S CB 0.778 64.036 63.200 0.097 0.000 0.868 24 S HN 0.799 nan 8.310 nan 0.000 0.506 25 K N 2.560 123.011 120.400 0.084 0.000 2.089 25 K HA -0.226 4.095 4.320 0.001 0.000 0.210 25 K C 1.590 178.255 176.600 0.110 0.000 1.048 25 K CA 2.150 58.483 56.287 0.077 0.000 0.926 25 K CB -0.239 32.295 32.500 0.056 0.000 0.714 25 K HN 0.765 nan 8.250 nan 0.000 0.448 26 Q N 0.136 120.048 119.800 0.186 0.000 2.472 26 Q HA 0.066 4.406 4.340 0.001 0.000 0.208 26 Q C 1.463 177.613 176.000 0.250 0.000 0.958 26 Q CA 0.501 56.465 55.803 0.269 0.000 0.932 26 Q CB 0.280 29.247 28.738 0.381 0.000 1.007 26 Q HN 0.335 nan 8.270 nan 0.000 0.508 27 L N -0.511 120.766 121.223 0.090 0.000 2.554 27 L HA 0.194 4.534 4.340 0.001 0.000 0.225 27 L C 0.141 177.000 176.870 -0.018 0.000 1.104 27 L CA -0.189 54.624 54.840 -0.045 0.000 0.866 27 L CB 0.222 42.144 42.059 -0.229 0.000 1.047 27 L HN 0.178 nan 8.230 nan 0.000 0.468 28 L N 2.336 123.571 121.223 0.021 0.000 2.453 28 L HA 0.160 4.501 4.340 0.001 0.000 0.272 28 L C -1.939 174.945 176.870 0.024 0.000 1.182 28 L CA -1.682 53.169 54.840 0.017 0.000 0.858 28 L CB 0.233 42.312 42.059 0.034 0.000 1.120 28 L HN -0.185 nan 8.230 nan 0.000 0.474 29 P HA 0.063 nan 4.420 nan 0.000 0.275 29 P C -0.757 176.581 177.300 0.063 0.000 1.228 29 P CA -0.239 62.875 63.100 0.024 0.000 0.786 29 P CB 1.153 32.843 31.700 -0.017 0.000 0.927 30 V N 5.597 125.585 119.914 0.124 0.000 2.294 30 V HA 0.103 4.223 4.120 0.001 0.000 0.272 30 V C 0.755 176.991 176.094 0.236 0.000 1.027 30 V CA 0.147 62.495 62.300 0.080 0.000 0.823 30 V CB -0.898 30.820 31.823 -0.175 0.000 1.030 30 V HN 0.721 nan 8.190 nan 0.000 0.457 31 Y N 4.510 124.834 120.300 0.040 0.000 2.765 31 Y HA -0.413 4.137 4.550 0.001 0.000 0.475 31 Y C 1.266 177.197 175.900 0.053 0.000 1.123 31 Y CA 2.458 60.587 58.100 0.048 0.000 2.832 31 Y CB -0.898 37.595 38.460 0.056 0.000 1.104 31 Y HN 0.743 nan 8.280 nan 0.000 0.602 32 D N 1.061 121.369 120.400 -0.153 0.000 2.540 32 D HA 0.231 4.872 4.640 0.001 0.000 0.229 32 D C -0.197 176.038 176.300 -0.110 0.000 1.250 32 D CA 0.502 54.322 54.000 -0.300 0.000 0.817 32 D CB 0.179 40.697 40.800 -0.469 0.000 1.060 32 D HN 0.728 nan 8.370 nan 0.000 0.508 33 K N -1.020 119.361 120.400 -0.032 0.000 2.575 33 K HA 0.522 4.842 4.320 0.001 0.000 0.279 33 K C -3.513 172.997 176.600 -0.150 0.000 0.969 33 K CA -1.785 54.386 56.287 -0.194 0.000 0.868 33 K CB 1.492 33.888 32.500 -0.174 0.000 1.457 33 K HN -0.356 nan 8.250 nan 0.000 0.426 34 P HA -0.017 nan 4.420 nan 0.000 0.266 34 P C 0.598 177.966 177.300 0.113 0.000 1.195 34 P CA -0.351 62.643 63.100 -0.175 0.000 0.768 34 P CB 0.426 31.962 31.700 -0.272 0.000 0.838 35 M N 4.727 124.458 119.600 0.219 0.000 2.089 35 M HA -0.201 4.280 4.480 0.001 0.000 0.257 35 M C 1.621 178.193 176.300 0.454 0.000 1.071 35 M CA 1.920 57.422 55.300 0.338 0.000 1.096 35 M CB -1.262 31.450 32.600 0.188 0.000 1.330 35 M HN 0.375 nan 8.290 nan 0.000 0.403 36 I N -0.635 120.174 120.570 0.398 0.000 2.530 36 I HA -0.319 3.851 4.170 0.001 0.000 0.257 36 I C 1.416 177.829 176.117 0.493 0.000 1.179 36 I CA 1.067 62.627 61.300 0.434 0.000 1.440 36 I CB -0.238 38.054 38.000 0.486 0.000 1.087 36 I HN 0.315 nan 8.210 nan 0.000 0.440 37 Y N 0.141 120.584 120.300 0.238 0.000 2.256 37 Y HA -0.273 4.277 4.550 0.000 0.000 0.288 37 Y C 2.160 178.090 175.900 0.051 0.000 1.155 37 Y CA 1.211 59.368 58.100 0.096 0.000 1.203 37 Y CB -1.244 37.173 38.460 -0.073 0.000 0.980 37 Y HN 0.263 nan 8.280 nan 0.000 0.530 38 Y N -0.022 120.483 120.300 0.341 0.000 2.109 38 Y HA -0.145 4.405 4.550 0.000 0.000 0.285 38 Y C 0.026 176.092 175.900 0.275 0.000 1.131 38 Y CA 1.479 59.746 58.100 0.277 0.000 1.121 38 Y CB -2.079 36.516 38.460 0.225 0.000 0.987 38 Y HN 0.051 nan 8.280 nan 0.000 0.495 39 P HA -0.150 nan 4.420 nan 0.000 0.219 39 P C 1.809 179.262 177.300 0.254 0.000 1.150 39 P CA 1.168 64.468 63.100 0.333 0.000 0.814 39 P CB -0.031 31.839 31.700 0.283 0.000 0.787 40 L N 1.371 122.736 121.223 0.237 0.000 1.989 40 L HA -0.180 4.161 4.340 0.001 0.000 0.211 40 L C 2.606 179.578 176.870 0.170 0.000 1.071 40 L CA 2.768 57.721 54.840 0.188 0.000 0.749 40 L CB -1.668 40.510 42.059 0.199 0.000 0.890 40 L HN 0.036 nan 8.230 nan 0.000 0.431 41 S N -2.367 113.427 115.700 0.158 0.000 2.400 41 S HA -0.223 4.248 4.470 0.001 0.000 0.232 41 S C 1.880 176.587 174.600 0.179 0.000 1.025 41 S CA 1.706 59.985 58.200 0.133 0.000 0.993 41 S CB -1.250 62.013 63.200 0.105 0.000 0.808 41 S HN 0.590 nan 8.310 nan 0.000 0.478 42 T N 2.971 117.670 114.554 0.242 0.000 2.708 42 T HA 0.084 4.434 4.350 0.001 0.000 0.266 42 T C 1.723 176.481 174.700 0.097 0.000 1.037 42 T CA 1.604 63.841 62.100 0.229 0.000 1.146 42 T CB -0.534 68.523 68.868 0.315 0.000 0.865 42 T HN 0.355 nan 8.240 nan 0.000 0.435 43 L N 0.190 121.481 121.223 0.113 0.000 2.083 43 L HA -0.079 4.261 4.340 0.001 0.000 0.209 43 L C 2.679 179.646 176.870 0.161 0.000 1.083 43 L CA 1.283 56.181 54.840 0.098 0.000 0.752 43 L CB -0.559 41.554 42.059 0.090 0.000 0.899 43 L HN 0.322 nan 8.230 nan 0.000 0.433 44 M N -0.676 119.043 119.600 0.199 0.000 2.175 44 M HA -0.205 4.275 4.480 0.001 0.000 0.264 44 M C 2.228 178.612 176.300 0.139 0.000 1.063 44 M CA 1.679 57.159 55.300 0.301 0.000 1.119 44 M CB -0.297 32.457 32.600 0.256 0.000 1.377 44 M HN 0.220 nan 8.290 nan 0.000 0.415 45 L N -0.316 120.934 121.223 0.045 0.000 2.275 45 L HA -0.081 4.260 4.340 0.001 0.000 0.215 45 L C 2.416 179.264 176.870 -0.038 0.000 1.119 45 L CA 0.515 55.335 54.840 -0.035 0.000 0.790 45 L CB -0.529 41.514 42.059 -0.028 0.000 0.919 45 L HN 0.260 nan 8.230 nan 0.000 0.443 46 A N -0.565 122.264 122.820 0.015 0.000 2.238 46 A HA 0.297 4.617 4.320 0.001 0.000 0.208 46 A C 1.697 179.369 177.584 0.146 0.000 1.177 46 A CA 0.680 52.755 52.037 0.063 0.000 0.804 46 A CB -0.431 18.663 19.000 0.156 0.000 0.823 46 A HN 0.490 nan 8.150 nan 0.000 0.482 47 G N -0.865 108.065 108.800 0.217 0.000 2.143 47 G HA2 -0.214 3.746 3.960 0.001 0.000 0.249 47 G HA3 -0.214 3.746 3.960 0.001 0.000 0.249 47 G C 0.028 175.139 174.900 0.352 0.000 0.981 47 G CA 0.239 45.554 45.100 0.359 0.000 0.665 47 G HN 0.484 nan 8.290 nan 0.000 0.528 48 I N 0.157 120.900 120.570 0.290 0.000 2.325 48 I HA 0.384 4.554 4.170 0.001 0.000 0.291 48 I C 1.497 177.643 176.117 0.048 0.000 1.019 48 I CA -0.655 60.727 61.300 0.137 0.000 1.302 48 I CB 1.222 39.292 38.000 0.117 0.000 1.401 48 I HN 0.063 nan 8.210 nan 0.000 0.485 49 R N 3.245 123.646 120.500 -0.165 0.000 2.279 49 R HA 0.134 4.474 4.340 0.001 0.000 0.195 49 R C 0.305 176.528 176.300 -0.127 0.000 0.905 49 R CA 0.041 55.942 56.100 -0.332 0.000 1.044 49 R CB 0.472 30.372 30.300 -0.666 0.000 1.056 49 R HN 0.553 nan 8.270 nan 0.000 0.535 50 E N 1.712 121.884 120.200 -0.047 0.000 2.109 50 E HA 0.353 4.704 4.350 0.001 0.000 0.278 50 E C -1.105 175.623 176.600 0.214 0.000 0.954 50 E CA -0.243 56.187 56.400 0.049 0.000 0.779 50 E CB 0.720 30.409 29.700 -0.018 0.000 1.093 50 E HN 0.045 nan 8.360 nan 0.000 0.401 51 I N 4.603 125.296 120.570 0.205 0.000 2.619 51 I HA 0.267 4.438 4.170 0.001 0.000 0.292 51 I C -1.203 174.790 176.117 -0.206 0.000 1.100 51 I CA -1.128 60.228 61.300 0.093 0.000 1.043 51 I CB 1.890 39.900 38.000 0.017 0.000 1.239 51 I HN 0.467 nan 8.210 nan 0.000 0.420 52 L N 7.234 128.111 121.223 -0.578 0.000 2.296 52 L HA 0.587 4.927 4.340 0.001 0.000 0.286 52 L C -0.902 175.641 176.870 -0.545 0.000 1.023 52 L CA -0.015 54.289 54.840 -0.894 0.000 0.812 52 L CB 1.124 42.254 42.059 -1.548 0.000 1.223 52 L HN 0.391 nan 8.230 nan 0.000 0.421 53 I N 6.387 126.633 120.570 -0.540 0.000 2.312 53 I HA 0.351 4.521 4.170 0.001 0.000 0.290 53 I C -0.347 175.580 176.117 -0.317 0.000 1.008 53 I CA -0.004 61.049 61.300 -0.412 0.000 1.226 53 I CB 0.999 38.736 38.000 -0.437 0.000 1.371 53 I HN 0.460 nan 8.210 nan 0.000 0.468 54 I N 6.479 126.887 120.570 -0.270 0.000 2.336 54 I HA 0.427 4.597 4.170 0.001 0.000 0.292 54 I C 0.228 176.242 176.117 -0.171 0.000 0.991 54 I CA 0.004 61.193 61.300 -0.185 0.000 1.227 54 I CB 1.221 39.120 38.000 -0.169 0.000 1.366 54 I HN 0.663 nan 8.210 nan 0.000 0.466 55 S N 2.758 118.407 115.700 -0.085 0.000 2.720 55 S HA 0.557 5.028 4.470 0.001 0.000 0.287 55 S C -0.228 174.405 174.600 0.055 0.000 1.168 55 S CA -0.796 57.395 58.200 -0.016 0.000 0.832 55 S CB 1.545 64.764 63.200 0.033 0.000 1.166 55 S HN 0.631 nan 8.310 nan 0.000 0.493 56 T N -0.756 113.859 114.554 0.101 0.000 2.900 56 T HA 0.363 4.714 4.350 0.001 0.000 0.307 56 T C -1.939 172.813 174.700 0.087 0.000 1.065 56 T CA -0.857 61.293 62.100 0.083 0.000 1.105 56 T CB -0.123 68.798 68.868 0.088 0.000 0.979 56 T HN 0.386 nan 8.240 nan 0.000 0.544 57 P HA -0.120 nan 4.420 nan 0.000 0.216 57 P C 1.493 178.824 177.300 0.051 0.000 1.150 57 P CA 1.144 64.274 63.100 0.050 0.000 0.837 57 P CB -0.038 31.682 31.700 0.033 0.000 0.786 58 Q N -0.590 119.240 119.800 0.051 0.000 2.170 58 Q HA -0.152 4.189 4.340 0.001 0.000 0.203 58 Q C 1.662 177.692 176.000 0.050 0.000 0.976 58 Q CA 1.445 57.272 55.803 0.041 0.000 0.858 58 Q CB -0.947 27.814 28.738 0.038 0.000 0.907 58 Q HN 0.278 nan 8.270 nan 0.000 0.433 59 D N -0.784 119.678 120.400 0.104 0.000 2.323 59 D HA -0.018 4.623 4.640 0.001 0.000 0.209 59 D C 1.397 177.833 176.300 0.226 0.000 0.973 59 D CA 0.714 54.806 54.000 0.154 0.000 0.874 59 D CB -0.020 40.977 40.800 0.327 0.000 0.930 59 D HN 0.200 nan 8.370 nan 0.000 0.521 60 T N 1.563 116.218 114.554 0.168 0.000 2.635 60 T HA -0.135 4.215 4.350 0.001 0.000 0.267 60 T C -0.884 173.794 174.700 -0.038 0.000 1.040 60 T CA 1.520 63.680 62.100 0.101 0.000 1.156 60 T CB -1.127 67.758 68.868 0.029 0.000 0.863 60 T HN 0.247 nan 8.240 nan 0.000 0.430 61 P HA -0.050 nan 4.420 nan 0.000 0.218 61 P C 1.339 178.582 177.300 -0.095 0.000 1.149 61 P CA 1.266 64.304 63.100 -0.102 0.000 0.817 61 P CB -0.094 31.565 31.700 -0.067 0.000 0.785 62 R N -1.204 119.248 120.500 -0.079 0.000 2.066 62 R HA -0.022 4.318 4.340 0.001 0.000 0.232 62 R C 2.432 178.638 176.300 -0.158 0.000 1.131 62 R CA 1.212 57.224 56.100 -0.147 0.000 0.955 62 R CB -0.997 29.170 30.300 -0.222 0.000 0.851 62 R HN 0.179 nan 8.270 nan 0.000 0.432 63 F N 1.224 121.175 119.950 0.002 0.000 2.171 63 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 63 F C 2.823 178.635 175.800 0.021 0.000 1.090 63 F CA 1.323 59.373 58.000 0.084 0.000 1.293 63 F CB -0.176 38.948 39.000 0.207 0.000 1.013 63 F HN 0.113 nan 8.300 nan 0.000 0.486 64 Q N 0.344 120.094 119.800 -0.085 0.000 2.167 64 Q HA -0.268 4.072 4.340 0.001 0.000 0.202 64 Q C 2.234 178.174 176.000 -0.100 0.000 0.970 64 Q CA 1.500 57.111 55.803 -0.321 0.000 0.855 64 Q CB -0.146 28.224 28.738 -0.613 0.000 0.911 64 Q HN 0.508 nan 8.270 nan 0.000 0.438 65 Q N -0.141 119.614 119.800 -0.075 0.000 2.119 65 Q HA -0.175 4.165 4.340 0.001 0.000 0.201 65 Q C 2.041 178.033 176.000 -0.014 0.000 0.972 65 Q CA 1.163 56.936 55.803 -0.051 0.000 0.847 65 Q CB -0.008 28.694 28.738 -0.059 0.000 0.903 65 Q HN 0.397 nan 8.270 nan 0.000 0.433 66 L N -0.179 121.059 121.223 0.025 0.000 2.044 66 L HA -0.051 4.289 4.340 0.001 0.000 0.205 66 L C 1.656 178.584 176.870 0.097 0.000 1.075 66 L CA 1.713 56.606 54.840 0.089 0.000 0.747 66 L CB -0.049 42.097 42.059 0.145 0.000 0.903 66 L HN 0.299 nan 8.230 nan 0.000 0.435 67 L N -1.646 119.643 121.223 0.110 0.000 2.609 67 L HA 0.421 4.761 4.340 0.001 0.000 0.230 67 L C 1.477 178.285 176.870 -0.102 0.000 1.087 67 L CA 0.199 55.034 54.840 -0.008 0.000 0.874 67 L CB -0.654 41.516 42.059 0.185 0.000 1.114 67 L HN 0.410 nan 8.230 nan 0.000 0.488 68 G N 2.227 111.029 108.800 0.002 0.000 2.574 68 G HA2 -0.413 3.547 3.960 0.001 0.000 0.282 68 G HA3 -0.413 3.547 3.960 0.001 0.000 0.282 68 G C 0.280 175.236 174.900 0.094 0.000 1.257 68 G CA 0.566 45.663 45.100 -0.004 0.000 0.956 68 G HN 0.524 nan 8.290 nan 0.000 0.560 69 D N 0.510 120.925 120.400 0.025 0.000 2.328 69 D HA 0.382 5.022 4.640 0.001 0.000 0.221 69 D C 1.840 178.131 176.300 -0.016 0.000 1.072 69 D CA 1.206 55.237 54.000 0.052 0.000 0.850 69 D CB -0.276 40.548 40.800 0.039 0.000 0.922 69 D HN 2.165 nan 8.370 nan 0.000 0.516 70 G N 0.522 109.264 108.800 -0.097 0.000 2.234 70 G HA2 -0.414 3.546 3.960 0.001 0.000 0.260 70 G HA3 -0.414 3.546 3.960 0.001 0.000 0.260 70 G C 1.365 176.218 174.900 -0.077 0.000 0.987 70 G CA 1.084 46.114 45.100 -0.117 0.000 0.625 70 G HN 0.711 nan 8.290 nan 0.000 0.532 71 S N 0.849 116.512 115.700 -0.063 0.000 2.400 71 S HA -0.180 4.290 4.470 0.001 0.000 0.232 71 S C 1.961 176.564 174.600 0.005 0.000 1.025 71 S CA 1.778 59.968 58.200 -0.017 0.000 0.993 71 S CB -0.380 62.811 63.200 -0.015 0.000 0.808 71 S HN 0.490 nan 8.310 nan 0.000 0.478 72 N N 0.596 119.248 118.700 -0.080 0.000 2.272 72 N HA -0.059 4.682 4.740 0.001 0.000 0.185 72 N C 0.303 175.954 175.510 0.235 0.000 1.014 72 N CA 1.131 54.168 53.050 -0.022 0.000 0.870 72 N CB -0.370 38.002 38.487 -0.193 0.000 0.975 72 N HN 0.670 nan 8.380 nan 0.000 0.433 73 W N -0.373 120.978 121.300 0.085 0.000 2.966 73 W HA 0.481 5.141 4.660 0.001 0.000 0.406 73 W C 1.111 177.733 176.519 0.172 0.000 1.027 73 W CA -0.327 57.092 57.345 0.123 0.000 1.930 73 W CB -0.822 28.700 29.460 0.103 0.000 1.144 73 W HN 0.061 nan 8.180 nan 0.000 0.626 74 G N 1.069 110.045 108.800 0.294 0.000 2.153 74 G HA2 -0.301 3.659 3.960 0.001 0.000 0.252 74 G HA3 -0.301 3.659 3.960 0.001 0.000 0.252 74 G C 0.026 174.928 174.900 0.004 0.000 0.994 74 G CA 0.319 45.523 45.100 0.172 0.000 0.698 74 G HN 0.197 nan 8.290 nan 0.000 0.521 75 L N -0.447 120.814 121.223 0.063 0.000 2.332 75 L HA 0.693 5.033 4.340 0.001 0.000 0.269 75 L C -0.257 176.596 176.870 -0.028 0.000 1.016 75 L CA -1.052 53.779 54.840 -0.014 0.000 0.809 75 L CB 1.492 43.614 42.059 0.106 0.000 1.280 75 L HN 0.083 nan 8.230 nan 0.000 0.447 76 D N 1.934 122.311 120.400 -0.039 0.000 2.464 76 D HA 0.411 5.052 4.640 0.001 0.000 0.243 76 D C -1.046 175.257 176.300 0.005 0.000 1.104 76 D CA -0.209 53.782 54.000 -0.014 0.000 0.883 76 D CB 0.515 41.302 40.800 -0.022 0.000 1.050 76 D HN 0.267 nan 8.370 nan 0.000 0.524 77 L N 2.622 123.831 121.223 -0.023 0.000 2.309 77 L HA 0.503 4.843 4.340 0.001 0.000 0.282 77 L C 0.486 177.253 176.870 -0.172 0.000 1.036 77 L CA -0.664 54.104 54.840 -0.119 0.000 0.806 77 L CB 1.622 43.596 42.059 -0.141 0.000 1.220 77 L HN 0.250 nan 8.230 nan 0.000 0.429 78 Q N 1.415 121.008 119.800 -0.346 0.000 2.484 78 Q HA 0.558 4.898 4.340 0.001 0.000 0.285 78 Q C -1.805 173.766 176.000 -0.716 0.000 1.097 78 Q CA -0.797 54.816 55.803 -0.315 0.000 0.802 78 Q CB 3.016 31.704 28.738 -0.083 0.000 1.444 78 Q HN 0.352 nan 8.270 nan 0.000 0.429 79 Y N -0.346 119.896 120.300 -0.097 0.000 2.446 79 Y HA 0.786 5.337 4.550 0.001 0.000 0.345 79 Y C -0.287 175.548 175.900 -0.108 0.000 0.984 79 Y CA -0.690 57.349 58.100 -0.102 0.000 1.058 79 Y CB 2.247 40.684 38.460 -0.040 0.000 1.220 79 Y HN 0.677 nan 8.280 nan 0.000 0.455 80 A N 1.462 124.271 122.820 -0.018 0.000 2.569 80 A HA 0.899 5.220 4.320 0.001 0.000 0.290 80 A C -1.420 176.155 177.584 -0.014 0.000 1.136 80 A CA -0.752 51.264 52.037 -0.037 0.000 0.710 80 A CB 1.328 20.259 19.000 -0.115 0.000 1.303 80 A HN 0.856 nan 8.150 nan 0.000 0.413 81 V N -1.557 118.351 119.914 -0.010 0.000 2.680 81 V HA 0.829 4.949 4.120 0.001 0.000 0.309 81 V C -0.660 175.428 176.094 -0.010 0.000 1.052 81 V CA -0.502 61.800 62.300 0.003 0.000 0.908 81 V CB 1.537 33.373 31.823 0.022 0.000 1.001 81 V HN 0.999 nan 8.190 nan 0.000 0.431 82 Q N 4.050 123.847 119.800 -0.004 0.000 2.490 82 Q HA 0.448 4.789 4.340 0.001 0.000 0.255 82 Q C -2.351 173.656 176.000 0.013 0.000 0.997 82 Q CA -1.757 54.044 55.803 -0.004 0.000 0.709 82 Q CB 2.809 31.537 28.738 -0.015 0.000 1.255 82 Q HN 0.633 nan 8.270 nan 0.000 0.486 83 P HA -0.110 nan 4.420 nan 0.000 0.215 83 P C -0.000 177.314 177.300 0.025 0.000 1.153 83 P CA 0.919 64.033 63.100 0.023 0.000 0.853 83 P CB 0.342 32.053 31.700 0.019 0.000 0.788 84 S N -1.703 114.008 115.700 0.019 0.000 2.541 84 S HA 0.483 4.954 4.470 0.001 0.000 0.280 84 S C -2.848 171.761 174.600 0.015 0.000 1.112 84 S CA -2.094 56.117 58.200 0.019 0.000 0.925 84 S CB 1.144 64.353 63.200 0.016 0.000 1.067 84 S HN -0.201 nan 8.310 nan 0.000 0.479 85 P HA 0.285 nan 4.420 nan 0.000 0.237 85 P C -0.666 176.643 177.300 0.014 0.000 1.788 85 P CA -0.127 62.981 63.100 0.015 0.000 1.061 85 P CB -0.223 31.486 31.700 0.015 0.000 1.967 86 D N 1.224 121.631 120.400 0.012 0.000 2.325 86 D HA 0.271 4.911 4.640 0.001 0.000 0.225 86 D C 1.194 177.503 176.300 0.014 0.000 1.096 86 D CA 0.666 54.673 54.000 0.011 0.000 0.844 86 D CB 0.246 41.052 40.800 0.009 0.000 0.925 86 D HN 0.413 nan 8.370 nan 0.000 0.513 87 G N -0.216 108.594 108.800 0.017 0.000 2.379 87 G HA2 -0.112 3.848 3.960 0.001 0.000 0.609 87 G HA3 -0.112 3.848 3.960 0.001 0.000 0.609 87 G C 0.409 175.324 174.900 0.025 0.000 1.484 87 G CA -0.881 44.234 45.100 0.024 0.000 0.921 87 G HN 0.102 nan 8.290 nan 0.000 0.658 88 L N 0.956 122.202 121.223 0.039 0.000 2.131 88 L HA -0.046 4.295 4.340 0.001 0.000 0.210 88 L C 3.125 180.015 176.870 0.033 0.000 1.092 88 L CA 2.002 56.865 54.840 0.040 0.000 0.759 88 L CB -0.432 41.665 42.059 0.064 0.000 0.903 88 L HN 0.841 nan 8.230 nan 0.000 0.435 89 A N -0.736 122.114 122.820 0.050 0.000 2.119 89 A HA -0.170 4.151 4.320 0.001 0.000 0.217 89 A C 2.166 179.814 177.584 0.105 0.000 1.153 89 A CA 0.843 52.947 52.037 0.112 0.000 0.692 89 A CB -0.322 18.712 19.000 0.057 0.000 0.799 89 A HN 0.457 nan 8.150 nan 0.000 0.458 90 Q N -0.567 119.251 119.800 0.030 0.000 2.297 90 Q HA -0.166 4.175 4.340 0.001 0.000 0.208 90 Q C 2.293 178.256 176.000 -0.062 0.000 0.981 90 Q CA 0.979 56.782 55.803 -0.001 0.000 0.876 90 Q CB -0.390 28.342 28.738 -0.010 0.000 0.921 90 Q HN 0.738 nan 8.270 nan 0.000 0.446 91 A N 0.353 123.081 122.820 -0.153 0.000 1.948 91 A HA -0.188 4.133 4.320 0.001 0.000 0.220 91 A C 1.573 178.855 177.584 -0.503 0.000 1.177 91 A CA 1.300 53.115 52.037 -0.370 0.000 0.636 91 A CB -0.668 18.003 19.000 -0.549 0.000 0.815 91 A HN 0.353 nan 8.150 nan 0.000 0.449 92 F N -0.478 119.451 119.950 -0.035 0.000 2.512 92 F HA 0.105 4.633 4.527 0.001 0.000 0.296 92 F C 1.939 177.729 175.800 -0.016 0.000 1.110 92 F CA 0.547 58.529 58.000 -0.031 0.000 1.446 92 F CB -0.184 38.764 39.000 -0.086 0.000 1.092 92 F HN 0.098 nan 8.300 nan 0.000 0.554 93 L N -0.502 120.764 121.223 0.072 0.000 2.084 93 L HA -0.097 4.244 4.340 0.001 0.000 0.202 93 L C 2.299 179.177 176.870 0.014 0.000 1.074 93 L CA 1.048 55.915 54.840 0.044 0.000 0.757 93 L CB -0.669 41.408 42.059 0.030 0.000 0.918 93 L HN 0.058 nan 8.230 nan 0.000 0.444 94 I N 0.467 121.022 120.570 -0.024 0.000 2.194 94 I HA -0.231 3.940 4.170 0.001 0.000 0.246 94 I C 2.172 178.267 176.117 -0.037 0.000 1.093 94 I CA 1.668 62.944 61.300 -0.041 0.000 1.355 94 I CB -0.596 37.360 38.000 -0.074 0.000 1.046 94 I HN 0.296 nan 8.210 nan 0.000 0.413 95 G N -0.465 108.304 108.800 -0.051 0.000 3.141 95 G HA2 -0.059 3.902 3.960 0.001 0.000 0.218 95 G HA3 -0.059 3.902 3.960 0.001 0.000 0.218 95 G C 1.269 176.250 174.900 0.134 0.000 1.170 95 G CA -0.068 45.036 45.100 0.007 0.000 0.769 95 G HN 0.407 nan 8.290 nan 0.000 0.546 96 E N 1.480 121.738 120.200 0.097 0.000 2.038 96 E HA -0.224 4.127 4.350 0.001 0.000 0.195 96 E C 2.700 179.362 176.600 0.104 0.000 1.000 96 E CA 1.787 58.251 56.400 0.107 0.000 0.803 96 E CB -0.132 29.611 29.700 0.073 0.000 0.750 96 E HN 0.451 nan 8.360 nan 0.000 0.448 97 S N -0.114 115.643 115.700 0.096 0.000 2.400 97 S HA -0.208 4.262 4.470 0.001 0.000 0.232 97 S C 1.937 176.602 174.600 0.109 0.000 1.025 97 S CA 1.125 59.375 58.200 0.084 0.000 0.993 97 S CB -0.680 62.563 63.200 0.072 0.000 0.808 97 S HN 0.479 nan 8.310 nan 0.000 0.478 98 F N 2.061 122.008 119.950 -0.004 0.000 2.206 98 F HA 0.217 4.745 4.527 0.001 0.000 0.298 98 F C 1.842 177.643 175.800 0.001 0.000 1.090 98 F CA 0.871 58.864 58.000 -0.012 0.000 1.323 98 F CB -0.247 38.734 39.000 -0.032 0.000 1.028 98 F HN 0.156 nan 8.300 nan 0.000 0.492 99 I N 0.075 120.668 120.570 0.039 0.000 2.353 99 I HA -0.017 4.153 4.170 0.001 0.000 0.248 99 I C 2.106 178.172 176.117 -0.086 0.000 1.119 99 I CA 0.799 62.072 61.300 -0.044 0.000 1.417 99 I CB -1.242 36.848 38.000 0.149 0.000 1.078 99 I HN 0.423 nan 8.210 nan 0.000 0.421 100 G N 1.456 110.235 108.800 -0.035 0.000 2.622 100 G HA2 -0.456 3.505 3.960 0.001 0.000 0.307 100 G HA3 -0.456 3.505 3.960 0.001 0.000 0.307 100 G C 0.528 175.421 174.900 -0.012 0.000 1.226 100 G CA 0.873 45.954 45.100 -0.031 0.000 0.997 100 G HN 0.403 nan 8.290 nan 0.000 0.551 101 N N 1.830 120.517 118.700 -0.022 0.000 2.279 101 N HA 0.236 4.976 4.740 0.001 0.000 0.226 101 N C -0.350 175.159 175.510 -0.002 0.000 1.126 101 N CA 0.440 53.487 53.050 -0.006 0.000 0.846 101 N CB 0.078 38.560 38.487 -0.009 0.000 1.050 101 N HN 0.433 nan 8.380 nan 0.000 0.502 102 D N -0.172 120.222 120.400 -0.011 0.000 2.332 102 D HA 0.231 4.871 4.640 0.001 0.000 0.252 102 D C 0.526 176.851 176.300 0.042 0.000 1.050 102 D CA -0.419 53.579 54.000 -0.003 0.000 0.970 102 D CB 1.384 42.155 40.800 -0.048 0.000 1.141 102 D HN 0.047 nan 8.370 nan 0.000 0.485 103 L N 0.439 121.694 121.223 0.055 0.000 2.479 103 L HA 0.202 4.542 4.340 0.001 0.000 0.270 103 L C 0.946 177.890 176.870 0.124 0.000 1.236 103 L CA 0.245 55.145 54.840 0.099 0.000 0.823 103 L CB 0.136 42.253 42.059 0.096 0.000 1.098 103 L HN 0.457 nan 8.230 nan 0.000 0.500 104 S N -0.369 115.441 115.700 0.183 0.000 2.625 104 S HA 0.903 5.374 4.470 0.001 0.000 0.271 104 S C -1.062 173.636 174.600 0.163 0.000 1.161 104 S CA -0.572 57.758 58.200 0.216 0.000 0.820 104 S CB 2.084 65.497 63.200 0.356 0.000 1.137 104 S HN 0.870 nan 8.310 nan 0.000 0.470 105 A N 0.356 123.219 122.820 0.072 0.000 2.486 105 A HA 0.821 5.142 4.320 0.001 0.000 0.300 105 A C -1.644 175.949 177.584 0.016 0.000 1.048 105 A CA -0.674 51.247 52.037 -0.192 0.000 0.696 105 A CB 1.589 20.169 19.000 -0.700 0.000 1.278 105 A HN 1.384 nan 8.150 nan 0.000 0.405 106 L N 2.339 123.629 121.223 0.111 0.000 2.362 106 L HA 0.839 5.179 4.340 0.001 0.000 0.275 106 L C -1.171 175.808 176.870 0.181 0.000 0.998 106 L CA -0.587 54.371 54.840 0.197 0.000 0.820 106 L CB 1.728 44.033 42.059 0.410 0.000 1.270 106 L HN 0.756 nan 8.230 nan 0.000 0.415 107 V N 5.952 125.938 119.914 0.121 0.000 2.735 107 V HA 0.544 4.665 4.120 0.001 0.000 0.310 107 V C -0.459 175.746 176.094 0.184 0.000 1.061 107 V CA -0.789 61.604 62.300 0.156 0.000 0.913 107 V CB 2.192 34.090 31.823 0.126 0.000 1.005 107 V HN 0.751 nan 8.190 nan 0.000 0.428 108 L N 5.194 126.561 121.223 0.240 0.000 2.397 108 L HA 0.381 4.722 4.340 0.001 0.000 0.271 108 L C 1.736 178.715 176.870 0.182 0.000 1.148 108 L CA 0.430 55.397 54.840 0.211 0.000 0.825 108 L CB 0.927 43.140 42.059 0.257 0.000 1.117 108 L HN 0.835 nan 8.230 nan 0.000 0.456 109 G N 0.799 109.679 108.800 0.134 0.000 2.598 109 G HA2 -0.175 3.785 3.960 0.001 0.000 0.215 109 G HA3 -0.175 3.785 3.960 0.001 0.000 0.215 109 G C 0.700 175.697 174.900 0.161 0.000 1.131 109 G CA 0.466 45.648 45.100 0.137 0.000 0.785 109 G HN 0.854 nan 8.290 nan 0.000 0.539 110 D N -0.926 119.555 120.400 0.135 0.000 2.462 110 D HA 0.034 4.675 4.640 0.001 0.000 0.221 110 D C 0.042 176.372 176.300 0.049 0.000 1.173 110 D CA -0.565 53.489 54.000 0.090 0.000 0.831 110 D CB -0.694 40.140 40.800 0.058 0.000 1.001 110 D HN 0.118 nan 8.370 nan 0.000 0.499 111 N N 0.783 119.549 118.700 0.111 0.000 2.426 111 N HA 0.337 5.078 4.740 0.001 0.000 0.275 111 N C -1.130 174.388 175.510 0.014 0.000 1.019 111 N CA -0.523 52.565 53.050 0.062 0.000 0.941 111 N CB 2.028 40.663 38.487 0.246 0.000 1.123 111 N HN 0.125 nan 8.380 nan 0.000 0.486 112 L N 4.036 125.146 121.223 -0.188 0.000 2.319 112 L HA 0.444 4.785 4.340 0.001 0.000 0.281 112 L C -1.489 175.254 176.870 -0.212 0.000 1.005 112 L CA -0.683 54.091 54.840 -0.111 0.000 0.828 112 L CB 0.577 42.493 42.059 -0.239 0.000 1.227 112 L HN 0.504 nan 8.230 nan 0.000 0.415 113 Y N 4.146 124.507 120.300 0.101 0.000 2.409 113 Y HA 0.559 5.110 4.550 0.001 0.000 0.339 113 Y C -0.904 174.955 175.900 -0.068 0.000 1.033 113 Y CA -0.377 57.661 58.100 -0.102 0.000 1.094 113 Y CB 1.910 40.153 38.460 -0.363 0.000 1.210 113 Y HN 0.465 nan 8.280 nan 0.000 0.456 114 Y N 0.537 120.774 120.300 -0.105 0.000 2.480 114 Y HA 0.687 5.237 4.550 0.001 0.000 0.329 114 Y C -0.416 175.561 175.900 0.129 0.000 1.127 114 Y CA -0.681 57.424 58.100 0.008 0.000 1.037 114 Y CB 2.196 40.773 38.460 0.195 0.000 1.320 114 Y HN 0.764 nan 8.280 nan 0.000 0.446 115 G N 2.291 110.859 108.800 -0.387 0.000 2.328 115 G HA2 0.227 4.188 3.960 0.001 0.000 0.299 115 G HA3 0.227 4.188 3.960 0.001 0.000 0.299 115 G C -2.222 172.610 174.900 -0.114 0.000 1.435 115 G CA -1.172 43.844 45.100 -0.140 0.000 0.865 115 G HN 0.912 nan 8.290 nan 0.000 0.601 116 H N 0.580 119.518 119.070 -0.219 0.000 2.848 116 H HA 0.420 4.976 4.556 0.001 0.000 0.341 116 H C 0.640 175.955 175.328 -0.021 0.000 1.060 116 H CA 1.792 57.778 56.048 -0.104 0.000 1.444 116 H CB 0.620 30.320 29.762 -0.103 0.000 1.446 116 H HN 0.582 nan 8.280 nan 0.000 0.583 117 D N 3.105 123.177 120.400 -0.546 0.000 2.981 117 D HA -0.262 4.378 4.640 0.001 0.000 0.223 117 D C 0.767 177.043 176.300 -0.040 0.000 1.151 117 D CA 0.796 54.536 54.000 -0.434 0.000 0.827 117 D CB -1.676 38.840 40.800 -0.474 0.000 1.101 117 D HN 0.462 nan 8.370 nan 0.000 0.426 118 F N 1.494 121.448 119.950 0.007 0.000 2.171 118 F HA -0.195 4.333 4.527 0.001 0.000 0.300 118 F C 2.474 178.229 175.800 -0.075 0.000 1.090 118 F CA 2.247 60.268 58.000 0.034 0.000 1.293 118 F CB -0.330 38.696 39.000 0.044 0.000 1.013 118 F HN 0.406 nan 8.300 nan 0.000 0.486 119 H N -0.557 118.478 119.070 -0.059 0.000 2.387 119 H HA -0.158 4.399 4.556 0.001 0.000 0.299 119 H C 1.656 176.881 175.328 -0.172 0.000 1.099 119 H CA 1.792 57.736 56.048 -0.175 0.000 1.315 119 H CB -0.965 28.735 29.762 -0.105 0.000 1.380 119 H HN 0.409 nan 8.280 nan 0.000 0.513 120 E N 0.637 120.470 120.200 -0.612 0.000 2.072 120 E HA -0.100 4.251 4.350 0.001 0.000 0.191 120 E C 2.500 178.959 176.600 -0.234 0.000 0.985 120 E CA 0.952 57.104 56.400 -0.413 0.000 0.801 120 E CB -0.020 29.407 29.700 -0.455 0.000 0.750 120 E HN 0.264 nan 8.360 nan 0.000 0.452 121 L N 1.002 122.107 121.223 -0.197 0.000 2.017 121 L HA -0.172 4.169 4.340 0.001 0.000 0.208 121 L C 2.040 178.760 176.870 -0.250 0.000 1.073 121 L CA 1.560 56.311 54.840 -0.148 0.000 0.745 121 L CB -0.233 41.755 42.059 -0.118 0.000 0.894 121 L HN 0.109 nan 8.230 nan 0.000 0.432 122 L N -0.976 119.994 121.223 -0.423 0.000 2.056 122 L HA -0.083 4.258 4.340 0.001 0.000 0.207 122 L C 2.542 179.222 176.870 -0.317 0.000 1.078 122 L CA 1.158 55.741 54.840 -0.429 0.000 0.749 122 L CB -1.393 40.367 42.059 -0.498 0.000 0.901 122 L HN 0.442 nan 8.230 nan 0.000 0.433 123 G N -0.241 108.429 108.800 -0.217 0.000 2.422 123 G HA2 -0.312 3.649 3.960 0.001 0.000 0.218 123 G HA3 -0.312 3.649 3.960 0.001 0.000 0.218 123 G C 1.836 176.631 174.900 -0.175 0.000 1.146 123 G CA 1.074 46.084 45.100 -0.149 0.000 0.769 123 G HN 0.486 nan 8.290 nan 0.000 0.547 124 S N 1.334 116.923 115.700 -0.184 0.000 2.368 124 S HA 0.074 4.545 4.470 0.001 0.000 0.225 124 S C 2.632 177.083 174.600 -0.248 0.000 1.030 124 S CA 1.728 59.825 58.200 -0.171 0.000 0.999 124 S CB -0.547 62.575 63.200 -0.131 0.000 0.844 124 S HN 0.622 nan 8.310 nan 0.000 0.459 125 A N 1.117 123.702 122.820 -0.391 0.000 1.898 125 A HA 0.021 4.342 4.320 0.001 0.000 0.216 125 A C 2.492 179.705 177.584 -0.618 0.000 1.181 125 A CA 1.894 53.549 52.037 -0.636 0.000 0.620 125 A CB -1.439 16.899 19.000 -1.102 0.000 0.819 125 A HN 0.636 nan 8.150 nan 0.000 0.442 126 S N -0.788 114.572 115.700 -0.567 0.000 2.382 126 S HA -0.210 4.261 4.470 0.001 0.000 0.228 126 S C 2.036 176.586 174.600 -0.084 0.000 1.027 126 S CA 1.718 59.796 58.200 -0.204 0.000 0.991 126 S CB -0.311 62.854 63.200 -0.059 0.000 0.823 126 S HN 0.661 nan 8.310 nan 0.000 0.469 127 Q N 0.275 120.007 119.800 -0.113 0.000 2.436 127 Q HA 0.140 4.480 4.340 0.001 0.000 0.209 127 Q C 0.306 176.271 176.000 -0.058 0.000 0.965 127 Q CA 0.446 56.211 55.803 -0.063 0.000 0.910 127 Q CB 0.125 28.826 28.738 -0.061 0.000 0.980 127 Q HN 0.389 nan 8.270 nan 0.000 0.491 128 R N 1.141 121.589 120.500 -0.086 0.000 2.296 128 R HA 0.064 4.405 4.340 0.001 0.000 0.323 128 R C 0.573 176.857 176.300 -0.027 0.000 1.067 128 R CA -0.012 56.049 56.100 -0.066 0.000 0.946 128 R CB 0.586 30.824 30.300 -0.103 0.000 0.991 128 R HN 0.195 nan 8.270 nan 0.000 0.448 129 Q N 0.694 120.489 119.800 -0.009 0.000 2.392 129 Q HA 0.062 4.402 4.340 0.001 0.000 0.203 129 Q C -0.016 176.000 176.000 0.026 0.000 0.917 129 Q CA 0.668 56.479 55.803 0.014 0.000 0.939 129 Q CB 1.090 29.836 28.738 0.012 0.000 1.063 129 Q HN 0.458 nan 8.270 nan 0.000 0.516 130 T N 0.315 114.879 114.554 0.018 0.000 2.848 130 T HA 0.581 4.932 4.350 0.001 0.000 0.285 130 T C 0.080 174.801 174.700 0.036 0.000 0.995 130 T CA 0.253 62.376 62.100 0.038 0.000 0.970 130 T CB 1.884 70.769 68.868 0.029 0.000 0.976 130 T HN 0.452 nan 8.240 nan 0.000 0.441 131 G N 2.176 111.036 108.800 0.099 0.000 2.568 131 G HA2 0.324 4.285 3.960 0.001 0.000 0.222 131 G HA3 0.324 4.285 3.960 0.001 0.000 0.222 131 G C -0.505 174.281 174.900 -0.189 0.000 1.321 131 G CA -0.204 44.951 45.100 0.090 0.000 0.893 131 G HN 1.295 nan 8.290 nan 0.000 0.569 132 A N -1.186 121.362 122.820 -0.455 0.000 2.454 132 A HA 0.948 5.269 4.320 0.001 0.000 0.302 132 A C -0.111 177.240 177.584 -0.388 0.000 1.079 132 A CA 0.657 52.327 52.037 -0.612 0.000 0.731 132 A CB 1.846 20.172 19.000 -1.123 0.000 1.299 132 A HN 1.957 nan 8.150 nan 0.000 0.413 133 S N -0.258 115.213 115.700 -0.381 0.000 2.521 133 S HA 0.749 5.219 4.470 0.001 0.000 0.295 133 S C -0.369 173.962 174.600 -0.448 0.000 1.098 133 S CA -0.335 57.626 58.200 -0.399 0.000 0.999 133 S CB 1.514 64.444 63.200 -0.450 0.000 1.034 133 S HN 1.767 nan 8.310 nan 0.000 0.483 134 V N -0.476 119.111 119.914 -0.546 0.000 3.160 134 V HA 0.843 4.964 4.120 0.001 0.000 0.310 134 V C -1.761 173.845 176.094 -0.814 0.000 1.181 134 V CA -1.111 60.884 62.300 -0.508 0.000 1.047 134 V CB 1.409 33.154 31.823 -0.130 0.000 1.068 134 V HN 0.701 nan 8.190 nan 0.000 0.441 135 F N 0.581 120.450 119.950 -0.135 0.000 2.532 135 F HA 0.901 5.429 4.527 0.001 0.000 0.321 135 F C 0.457 176.223 175.800 -0.057 0.000 1.089 135 F CA -0.375 57.558 58.000 -0.112 0.000 0.926 135 F CB 2.204 41.089 39.000 -0.191 0.000 1.168 135 F HN 0.897 nan 8.300 nan 0.000 0.459 136 A N 2.842 125.801 122.820 0.232 0.000 2.318 136 A HA 0.696 5.017 4.320 0.001 0.000 0.324 136 A C -2.112 175.767 177.584 0.492 0.000 1.170 136 A CA -0.592 51.640 52.037 0.324 0.000 0.810 136 A CB 0.627 19.866 19.000 0.397 0.000 1.198 136 A HN 0.743 nan 8.150 nan 0.000 0.484 137 Y N 2.556 123.058 120.300 0.335 0.000 2.406 137 Y HA 0.344 4.894 4.550 0.001 0.000 0.340 137 Y C -0.020 176.027 175.900 0.245 0.000 0.975 137 Y CA -0.627 57.674 58.100 0.335 0.000 1.056 137 Y CB 1.214 39.808 38.460 0.224 0.000 1.210 137 Y HN 0.807 nan 8.280 nan 0.000 0.448 138 H N 5.754 124.644 119.070 -0.300 0.000 2.929 138 H HA 0.451 5.008 4.556 0.001 0.000 0.317 138 H C -0.856 174.291 175.328 -0.302 0.000 1.031 138 H CA 0.838 56.521 56.048 -0.607 0.000 1.466 138 H CB 0.545 29.922 29.762 -0.643 0.000 1.482 138 H HN 0.622 nan 8.280 nan 0.000 0.561 139 V N 3.464 123.240 119.914 -0.229 0.000 2.962 139 V HA 0.182 4.302 4.120 0.001 0.000 0.313 139 V C 0.763 176.837 176.094 -0.032 0.000 1.099 139 V CA -0.997 61.317 62.300 0.024 0.000 0.971 139 V CB 1.788 33.708 31.823 0.163 0.000 1.028 139 V HN 0.626 nan 8.190 nan 0.000 0.430 140 L N 1.617 122.871 121.223 0.052 0.000 2.093 140 L HA 0.173 4.514 4.340 0.001 0.000 0.208 140 L C 1.008 177.897 176.870 0.030 0.000 1.085 140 L CA 2.255 57.120 54.840 0.041 0.000 0.755 140 L CB -0.357 41.729 42.059 0.045 0.000 0.904 140 L HN 1.061 nan 8.230 nan 0.000 0.435 141 D N -1.904 118.535 120.400 0.064 0.000 2.607 141 D HA 0.206 4.847 4.640 0.001 0.000 0.318 141 D C -2.022 174.354 176.300 0.126 0.000 1.212 141 D CA -2.134 51.906 54.000 0.067 0.000 0.861 141 D CB 0.127 40.954 40.800 0.045 0.000 1.064 141 D HN 0.178 nan 8.370 nan 0.000 0.500 142 P HA -0.197 nan 4.420 nan 0.000 0.220 142 P C 1.316 178.709 177.300 0.155 0.000 1.148 142 P CA 1.097 64.296 63.100 0.166 0.000 0.803 142 P CB 0.295 32.036 31.700 0.069 0.000 0.782 143 E N 1.248 121.493 120.200 0.075 0.000 2.331 143 E HA -0.191 4.159 4.350 0.001 0.000 0.199 143 E C 1.551 178.146 176.600 -0.007 0.000 1.008 143 E CA 0.931 57.353 56.400 0.037 0.000 0.843 143 E CB -0.747 28.961 29.700 0.015 0.000 0.761 143 E HN 0.332 nan 8.360 nan 0.000 0.507 144 R N -0.782 119.676 120.500 -0.070 0.000 2.299 144 R HA 0.160 4.500 4.340 0.001 0.000 0.197 144 R C 0.099 176.121 176.300 -0.463 0.000 0.971 144 R CA 0.343 56.262 56.100 -0.301 0.000 1.030 144 R CB 0.137 30.116 30.300 -0.536 0.000 0.932 144 R HN 0.184 nan 8.270 nan 0.000 0.477 145 Y N -1.356 119.007 120.300 0.105 0.000 2.665 145 Y HA 0.435 4.985 4.550 0.001 0.000 0.336 145 Y C 0.797 176.777 175.900 0.134 0.000 1.085 145 Y CA -1.369 56.823 58.100 0.154 0.000 1.096 145 Y CB 1.101 39.700 38.460 0.231 0.000 1.301 145 Y HN -0.121 nan 8.280 nan 0.000 0.493 146 G N 0.729 109.751 108.800 0.370 0.000 2.378 146 G HA2 0.441 4.402 3.960 0.001 0.000 0.255 146 G HA3 0.441 4.402 3.960 0.001 0.000 0.255 146 G C -1.262 173.769 174.900 0.217 0.000 1.270 146 G CA -0.163 45.081 45.100 0.239 0.000 0.876 146 G HN 0.321 nan 8.290 nan 0.000 0.521 147 V N 2.998 123.000 119.914 0.147 0.000 2.495 147 V HA 0.437 4.558 4.120 0.001 0.000 0.298 147 V C -0.052 176.070 176.094 0.047 0.000 1.031 147 V CA -0.862 61.510 62.300 0.120 0.000 0.871 147 V CB 1.650 33.534 31.823 0.102 0.000 0.988 147 V HN 0.572 nan 8.190 nan 0.000 0.432 148 V N 4.946 124.866 119.914 0.010 0.000 2.398 148 V HA 0.531 4.652 4.120 0.001 0.000 0.286 148 V C -0.098 175.818 176.094 -0.296 0.000 1.026 148 V CA -0.202 61.989 62.300 -0.182 0.000 0.868 148 V CB 1.581 33.234 31.823 -0.284 0.000 0.982 148 V HN 1.028 nan 8.190 nan 0.000 0.443 149 E N 5.334 125.344 120.200 -0.315 0.000 2.216 149 E HA 0.473 4.824 4.350 0.001 0.000 0.279 149 E C -1.571 174.760 176.600 -0.448 0.000 0.997 149 E CA -0.528 55.727 56.400 -0.241 0.000 0.817 149 E CB 1.223 30.873 29.700 -0.083 0.000 1.096 149 E HN 0.636 nan 8.360 nan 0.000 0.393 150 F N 2.223 122.183 119.950 0.016 0.000 2.538 150 F HA 0.210 4.738 4.527 0.001 0.000 0.325 150 F C 0.580 176.382 175.800 0.003 0.000 1.066 150 F CA -0.915 57.078 58.000 -0.012 0.000 0.946 150 F CB 1.152 40.120 39.000 -0.054 0.000 1.199 150 F HN 0.478 nan 8.300 nan 0.000 0.473 151 D N 0.305 120.814 120.400 0.182 0.000 2.433 151 D HA 0.064 4.705 4.640 0.001 0.000 0.255 151 D C 0.743 177.103 176.300 0.100 0.000 1.226 151 D CA -0.355 53.710 54.000 0.109 0.000 1.015 151 D CB 0.481 41.323 40.800 0.069 0.000 1.091 151 D HN 0.340 nan 8.370 nan 0.000 0.527 152 Q N -0.251 119.587 119.800 0.064 0.000 2.291 152 Q HA -0.007 4.334 4.340 0.001 0.000 0.206 152 Q C 1.890 177.906 176.000 0.027 0.000 0.976 152 Q CA 1.551 57.380 55.803 0.045 0.000 0.875 152 Q CB -0.688 28.070 28.738 0.033 0.000 0.927 152 Q HN 0.779 nan 8.270 nan 0.000 0.450 153 G N -0.501 108.317 108.800 0.029 0.000 2.920 153 G HA2 0.212 4.173 3.960 0.001 0.000 0.208 153 G HA3 0.212 4.173 3.960 0.001 0.000 0.208 153 G C 0.922 175.821 174.900 -0.001 0.000 1.159 153 G CA 0.394 45.501 45.100 0.013 0.000 0.784 153 G HN 0.473 nan 8.290 nan 0.000 0.535 154 G N -0.258 108.548 108.800 0.010 0.000 2.141 154 G HA2 -0.250 3.711 3.960 0.001 0.000 0.242 154 G HA3 -0.250 3.711 3.960 0.001 0.000 0.242 154 G C 0.268 175.211 174.900 0.072 0.000 0.982 154 G CA 0.235 45.298 45.100 -0.062 0.000 0.662 154 G HN 0.598 nan 8.290 nan 0.000 0.527 155 K N 0.619 121.112 120.400 0.155 0.000 2.201 155 K HA 0.676 4.996 4.320 0.001 0.000 0.278 155 K C 0.703 177.454 176.600 0.251 0.000 1.027 155 K CA -0.008 56.386 56.287 0.179 0.000 0.909 155 K CB 1.661 34.212 32.500 0.084 0.000 1.062 155 K HN 0.537 nan 8.250 nan 0.000 0.465 156 A N 3.330 126.273 122.820 0.206 0.000 2.524 156 A HA 0.113 4.434 4.320 0.001 0.000 0.250 156 A C 0.846 178.387 177.584 -0.072 0.000 1.078 156 A CA 0.022 51.999 52.037 -0.099 0.000 0.761 156 A CB -0.663 18.256 19.000 -0.135 0.000 1.012 156 A HN 0.966 nan 8.150 nan 0.000 0.500 157 I N 0.249 120.751 120.570 -0.113 0.000 4.403 157 I HA 0.311 4.481 4.170 0.001 0.000 0.331 157 I C 0.410 176.492 176.117 -0.058 0.000 1.327 157 I CA 0.426 61.694 61.300 -0.053 0.000 1.175 157 I CB 0.234 38.224 38.000 -0.017 0.000 1.165 157 I HN 0.556 nan 8.210 nan 0.000 0.413 158 S N 0.840 116.483 115.700 -0.096 0.000 2.547 158 S HA 0.745 5.215 4.470 0.001 0.000 0.270 158 S C -1.303 173.253 174.600 -0.074 0.000 1.150 158 S CA -0.729 57.434 58.200 -0.061 0.000 0.850 158 S CB 2.064 65.242 63.200 -0.036 0.000 1.118 158 S HN 0.219 nan 8.310 nan 0.000 0.461 159 L N 1.413 122.618 121.223 -0.030 0.000 2.408 159 L HA 0.711 5.052 4.340 0.001 0.000 0.268 159 L C -0.815 176.064 176.870 0.016 0.000 0.986 159 L CA -0.525 54.311 54.840 -0.007 0.000 0.820 159 L CB 2.100 44.168 42.059 0.015 0.000 1.303 159 L HN 0.751 nan 8.230 nan 0.000 0.411 160 E N 1.908 122.127 120.200 0.032 0.000 2.290 160 E HA 0.250 4.600 4.350 0.001 0.000 0.274 160 E C -1.450 175.187 176.600 0.062 0.000 0.889 160 E CA -0.831 55.593 56.400 0.040 0.000 0.760 160 E CB 3.152 32.872 29.700 0.032 0.000 1.206 160 E HN 0.371 nan 8.360 nan 0.000 0.419 161 E N 2.647 122.883 120.200 0.060 0.000 2.152 161 E HA 0.083 4.434 4.350 0.001 0.000 0.285 161 E C -0.779 175.857 176.600 0.059 0.000 1.043 161 E CA -0.131 56.313 56.400 0.074 0.000 0.839 161 E CB 0.232 29.971 29.700 0.065 0.000 1.069 161 E HN 0.376 nan 8.360 nan 0.000 0.399 162 K N 3.752 124.193 120.400 0.068 0.000 3.451 162 K HA -0.145 4.175 4.320 0.001 0.000 0.273 162 K C -2.232 174.387 176.600 0.031 0.000 0.944 162 K CA 0.556 56.867 56.287 0.040 0.000 0.734 162 K CB -1.295 31.213 32.500 0.013 0.000 1.437 162 K HN 0.537 nan 8.250 nan 0.000 0.454 163 P HA -0.053 nan 4.420 nan 0.000 0.271 163 P C 0.635 177.949 177.300 0.024 0.000 1.216 163 P CA -0.297 62.822 63.100 0.031 0.000 0.776 163 P CB 0.859 32.581 31.700 0.037 0.000 0.881 164 L N 2.450 123.684 121.223 0.018 0.000 2.156 164 L HA -0.017 4.323 4.340 0.001 0.000 0.208 164 L C 0.874 177.754 176.870 0.017 0.000 1.095 164 L CA 1.852 56.701 54.840 0.014 0.000 0.770 164 L CB -0.455 41.611 42.059 0.011 0.000 0.914 164 L HN 0.406 nan 8.230 nan 0.000 0.439 165 E N 0.487 120.699 120.200 0.020 0.000 2.683 165 E HA 0.262 4.612 4.350 0.001 0.000 0.224 165 E C -2.328 174.289 176.600 0.027 0.000 1.046 165 E CA -2.109 54.304 56.400 0.022 0.000 0.811 165 E CB 0.587 30.299 29.700 0.020 0.000 1.296 165 E HN 0.145 nan 8.360 nan 0.000 0.421 166 P HA -0.066 nan 4.420 nan 0.000 0.264 166 P C 0.097 177.421 177.300 0.041 0.000 1.183 166 P CA 0.220 63.343 63.100 0.040 0.000 0.763 166 P CB 0.753 32.478 31.700 0.042 0.000 0.807 167 K N 0.482 120.909 120.400 0.045 0.000 2.426 167 K HA 0.114 4.434 4.320 0.001 0.000 0.193 167 K C 0.768 177.413 176.600 0.075 0.000 1.028 167 K CA 0.373 56.689 56.287 0.049 0.000 1.047 167 K CB 0.153 32.675 32.500 0.036 0.000 0.821 167 K HN 0.625 nan 8.250 nan 0.000 0.513 168 S N -1.069 114.682 115.700 0.085 0.000 2.672 168 S HA 0.273 4.744 4.470 0.001 0.000 0.271 168 S C -0.634 173.998 174.600 0.052 0.000 1.171 168 S CA -1.046 57.232 58.200 0.130 0.000 0.817 168 S CB 0.860 64.216 63.200 0.259 0.000 1.150 168 S HN -0.057 nan 8.310 nan 0.000 0.478 169 N N 0.044 118.711 118.700 -0.055 0.000 2.279 169 N HA 0.230 4.970 4.740 0.001 0.000 0.226 169 N C -1.454 173.751 175.510 -0.509 0.000 1.126 169 N CA 0.173 53.012 53.050 -0.350 0.000 0.846 169 N CB -0.115 37.943 38.487 -0.715 0.000 1.050 169 N HN 0.537 nan 8.380 nan 0.000 0.502 170 Y N 0.837 121.136 120.300 -0.002 0.000 2.353 170 Y HA 0.476 5.026 4.550 0.001 0.000 0.340 170 Y C 0.479 176.451 175.900 0.120 0.000 0.972 170 Y CA -0.876 57.290 58.100 0.109 0.000 1.157 170 Y CB 1.133 39.770 38.460 0.295 0.000 1.157 170 Y HN -0.055 nan 8.280 nan 0.000 0.495 171 A N 3.250 126.216 122.820 0.243 0.000 2.310 171 A HA 0.640 4.960 4.320 0.001 0.000 0.299 171 A C -0.680 176.986 177.584 0.136 0.000 1.147 171 A CA -0.684 51.482 52.037 0.215 0.000 0.818 171 A CB 0.490 19.609 19.000 0.198 0.000 1.096 171 A HN 0.545 nan 8.150 nan 0.000 0.495 172 V N 2.860 122.836 119.914 0.104 0.000 2.488 172 V HA 0.300 4.421 4.120 0.001 0.000 0.277 172 V C 1.265 177.237 176.094 -0.203 0.000 1.046 172 V CA 0.246 62.558 62.300 0.021 0.000 0.986 172 V CB 0.675 32.578 31.823 0.134 0.000 0.989 172 V HN 1.113 nan 8.190 nan 0.000 0.475 173 T N 2.011 116.256 114.554 -0.515 0.000 2.754 173 T HA 0.324 4.675 4.350 0.001 0.000 0.286 173 T C 0.975 175.331 174.700 -0.573 0.000 0.997 173 T CA 0.032 61.471 62.100 -1.102 0.000 0.982 173 T CB 1.214 69.205 68.868 -1.461 0.000 1.027 173 T HN 0.854 nan 8.240 nan 0.000 0.529 174 G N 0.582 109.199 108.800 -0.305 0.000 3.574 174 G HA2 0.460 4.421 3.960 0.001 0.000 0.262 174 G HA3 0.460 4.421 3.960 0.001 0.000 0.262 174 G C -0.624 174.154 174.900 -0.204 0.000 1.231 174 G CA -0.327 44.730 45.100 -0.072 0.000 1.608 174 G HN 0.673 nan 8.290 nan 0.000 0.628 175 L N 0.442 121.263 121.223 -0.670 0.000 2.516 175 L HA 0.701 5.041 4.340 0.001 0.000 0.267 175 L C -1.954 174.617 176.870 -0.498 0.000 0.957 175 L CA -1.603 53.008 54.840 -0.382 0.000 0.860 175 L CB 1.322 43.202 42.059 -0.298 0.000 1.265 175 L HN 0.178 nan 8.230 nan 0.000 0.403 176 Y N 4.492 124.785 120.300 -0.011 0.000 2.470 176 Y HA 0.656 5.206 4.550 0.001 0.000 0.341 176 Y C -1.091 174.538 175.900 -0.453 0.000 1.021 176 Y CA -0.735 57.264 58.100 -0.170 0.000 1.025 176 Y CB 1.958 40.347 38.460 -0.119 0.000 1.266 176 Y HN 0.370 nan 8.280 nan 0.000 0.448 177 F N 2.586 122.268 119.950 -0.446 0.000 2.467 177 F HA 0.624 5.152 4.527 0.001 0.000 0.336 177 F C -0.887 174.516 175.800 -0.662 0.000 1.123 177 F CA -1.302 56.473 58.000 -0.375 0.000 0.964 177 F CB 1.162 40.029 39.000 -0.221 0.000 1.136 177 F HN 0.357 nan 8.300 nan 0.000 0.447 178 Y N 1.119 121.459 120.300 0.068 0.000 2.512 178 Y HA 0.334 4.885 4.550 0.001 0.000 0.348 178 Y C -0.049 175.861 175.900 0.017 0.000 0.990 178 Y CA -1.402 56.659 58.100 -0.064 0.000 1.033 178 Y CB 1.551 39.936 38.460 -0.124 0.000 1.259 178 Y HN 0.591 nan 8.280 nan 0.000 0.461 179 D N -0.190 120.329 120.400 0.199 0.000 2.425 179 D HA 0.037 4.677 4.640 0.001 0.000 0.274 179 D C 0.335 176.733 176.300 0.163 0.000 1.242 179 D CA -0.282 53.817 54.000 0.166 0.000 1.060 179 D CB 0.409 41.300 40.800 0.153 0.000 1.112 179 D HN 0.657 nan 8.370 nan 0.000 0.561 180 Q N -1.245 118.622 119.800 0.111 0.000 2.541 180 Q HA -0.092 4.249 4.340 0.001 0.000 0.215 180 Q C 1.671 177.700 176.000 0.049 0.000 0.977 180 Q CA 0.797 56.644 55.803 0.073 0.000 0.934 180 Q CB -0.210 28.555 28.738 0.046 0.000 0.988 180 Q HN 0.491 nan 8.270 nan 0.000 0.521 181 Q N -0.305 119.537 119.800 0.070 0.000 2.389 181 Q HA -0.026 4.314 4.340 0.001 0.000 0.204 181 Q C 2.078 178.022 176.000 -0.094 0.000 0.944 181 Q CA 0.507 56.299 55.803 -0.019 0.000 0.908 181 Q CB 0.138 28.827 28.738 -0.082 0.000 1.002 181 Q HN 0.223 nan 8.270 nan 0.000 0.493 182 V N 0.189 120.053 119.914 -0.083 0.000 2.407 182 V HA -0.212 3.909 4.120 0.001 0.000 0.248 182 V C 2.006 177.923 176.094 -0.295 0.000 1.055 182 V CA 1.372 63.469 62.300 -0.340 0.000 1.049 182 V CB -0.061 31.269 31.823 -0.822 0.000 0.662 182 V HN 0.187 nan 8.190 nan 0.000 0.455 183 V N 0.394 120.233 119.914 -0.124 0.000 2.295 183 V HA -0.223 3.897 4.120 0.001 0.000 0.246 183 V C 2.350 178.416 176.094 -0.046 0.000 1.049 183 V CA 2.489 64.778 62.300 -0.017 0.000 1.024 183 V CB -0.775 31.076 31.823 0.047 0.000 0.648 183 V HN 0.584 nan 8.190 nan 0.000 0.447 184 D N -0.180 120.181 120.400 -0.064 0.000 2.144 184 D HA -0.104 4.536 4.640 0.001 0.000 0.199 184 D C 2.019 178.259 176.300 -0.100 0.000 0.984 184 D CA 1.185 55.143 54.000 -0.069 0.000 0.834 184 D CB -0.192 40.569 40.800 -0.066 0.000 0.955 184 D HN 0.404 nan 8.370 nan 0.000 0.465 185 I N 0.811 121.288 120.570 -0.156 0.000 2.226 185 I HA -0.245 3.926 4.170 0.001 0.000 0.245 185 I C 2.374 178.413 176.117 -0.130 0.000 1.100 185 I CA 1.017 62.209 61.300 -0.179 0.000 1.374 185 I CB -0.140 37.691 38.000 -0.282 0.000 1.057 185 I HN -0.063 nan 8.210 nan 0.000 0.413 186 A N 0.663 123.409 122.820 -0.124 0.000 1.930 186 A HA -0.166 4.154 4.320 0.001 0.000 0.217 186 A C 2.352 179.920 177.584 -0.027 0.000 1.175 186 A CA 1.240 53.241 52.037 -0.061 0.000 0.627 186 A CB -0.504 18.499 19.000 0.005 0.000 0.815 186 A HN 0.309 nan 8.150 nan 0.000 0.443 187 R N -0.440 120.044 120.500 -0.027 0.000 2.148 187 R HA -0.089 4.252 4.340 0.001 0.000 0.227 187 R C 0.721 177.007 176.300 -0.023 0.000 1.103 187 R CA 1.280 57.371 56.100 -0.015 0.000 0.983 187 R CB -0.181 30.111 30.300 -0.013 0.000 0.874 187 R HN 0.405 nan 8.270 nan 0.000 0.451 188 D N 0.106 120.483 120.400 -0.038 0.000 2.349 188 D HA 0.069 4.709 4.640 0.001 0.000 0.215 188 D C 0.456 176.737 176.300 -0.033 0.000 1.016 188 D CA 0.361 54.339 54.000 -0.038 0.000 0.870 188 D CB 0.261 41.030 40.800 -0.052 0.000 0.917 188 D HN 0.095 nan 8.370 nan 0.000 0.524 189 L N 0.842 122.046 121.223 -0.031 0.000 2.453 189 L HA 0.195 4.536 4.340 0.001 0.000 0.261 189 L C 0.813 177.675 176.870 -0.014 0.000 1.179 189 L CA -0.099 54.727 54.840 -0.024 0.000 0.813 189 L CB 0.675 42.721 42.059 -0.022 0.000 1.110 189 L HN -0.332 nan 8.230 nan 0.000 0.466 190 K N 1.396 121.790 120.400 -0.010 0.000 2.328 190 K HA 0.498 4.819 4.320 0.001 0.000 0.246 190 K C -2.468 174.131 176.600 -0.001 0.000 0.955 190 K CA -1.976 54.307 56.287 -0.005 0.000 0.817 190 K CB 1.539 34.035 32.500 -0.005 0.000 1.208 190 K HN 0.196 nan 8.250 nan 0.000 0.432 191 P HA 0.007 nan 4.420 nan 0.000 0.268 191 P C 0.031 177.334 177.300 0.005 0.000 1.204 191 P CA -0.033 63.069 63.100 0.005 0.000 0.768 191 P CB 0.503 32.206 31.700 0.005 0.000 0.842 192 S N 3.955 119.659 115.700 0.007 0.000 2.617 192 S HA 0.162 4.633 4.470 0.001 0.000 0.255 192 S C -1.382 173.222 174.600 0.007 0.000 1.318 192 S CA -0.659 57.545 58.200 0.008 0.000 0.978 192 S CB -0.680 62.527 63.200 0.012 0.000 0.961 192 S HN 0.238 nan 8.310 nan 0.000 0.582 193 P HA -0.127 nan 4.420 nan 0.000 0.215 193 P C 1.435 178.738 177.300 0.006 0.000 1.163 193 P CA 1.507 64.610 63.100 0.006 0.000 0.894 193 P CB -0.070 31.634 31.700 0.007 0.000 0.791 194 R N -1.878 118.627 120.500 0.008 0.000 2.211 194 R HA -0.007 4.333 4.340 0.001 0.000 0.240 194 R C 1.316 177.620 176.300 0.007 0.000 1.144 194 R CA 1.109 57.213 56.100 0.007 0.000 0.992 194 R CB -0.859 29.446 30.300 0.010 0.000 0.869 194 R HN 0.284 nan 8.270 nan 0.000 0.462 195 G N 0.727 109.532 108.800 0.008 0.000 2.165 195 G HA2 -0.192 3.769 3.960 0.001 0.000 0.226 195 G HA3 -0.192 3.769 3.960 0.001 0.000 0.226 195 G C -0.557 174.349 174.900 0.010 0.000 1.035 195 G CA -0.240 44.865 45.100 0.008 0.000 0.744 195 G HN 0.228 nan 8.290 nan 0.000 0.501 196 E N -0.923 119.285 120.200 0.012 0.000 2.288 196 E HA 0.526 4.876 4.350 0.001 0.000 0.268 196 E C -0.615 175.994 176.600 0.015 0.000 0.885 196 E CA -1.196 55.214 56.400 0.015 0.000 0.767 196 E CB 2.156 31.868 29.700 0.020 0.000 1.220 196 E HN 0.139 nan 8.360 nan 0.000 0.427 197 L N 2.727 123.959 121.223 0.016 0.000 2.342 197 L HA 0.107 4.448 4.340 0.001 0.000 0.285 197 L C 0.038 176.921 176.870 0.020 0.000 1.095 197 L CA 0.391 55.240 54.840 0.015 0.000 0.843 197 L CB -0.047 42.022 42.059 0.016 0.000 1.201 197 L HN 0.280 nan 8.230 nan 0.000 0.445 198 E N 4.334 124.544 120.200 0.018 0.000 2.200 198 E HA 0.038 4.389 4.350 0.001 0.000 0.283 198 E C 0.896 177.504 176.600 0.014 0.000 1.015 198 E CA -0.380 56.035 56.400 0.025 0.000 0.819 198 E CB 1.974 31.692 29.700 0.030 0.000 1.081 198 E HN 0.533 nan 8.360 nan 0.000 0.397 199 I N 2.980 123.555 120.570 0.008 0.000 2.454 199 I HA -0.228 3.942 4.170 0.001 0.000 0.254 199 I C 1.946 178.062 176.117 -0.002 0.000 1.156 199 I CA 1.622 62.895 61.300 -0.045 0.000 1.433 199 I CB 0.007 37.898 38.000 -0.183 0.000 1.082 199 I HN 0.513 nan 8.210 nan 0.000 0.432 200 T N 0.256 114.838 114.554 0.047 0.000 2.833 200 T HA -0.155 4.195 4.350 0.001 0.000 0.269 200 T C 1.493 176.223 174.700 0.050 0.000 1.054 200 T CA 1.654 63.797 62.100 0.071 0.000 1.135 200 T CB -0.293 68.625 68.868 0.084 0.000 0.869 200 T HN 0.363 nan 8.240 nan 0.000 0.466 201 D N 0.594 121.011 120.400 0.028 0.000 2.149 201 D HA -0.017 4.624 4.640 0.001 0.000 0.201 201 D C 2.236 178.539 176.300 0.004 0.000 0.972 201 D CA 0.471 54.478 54.000 0.012 0.000 0.835 201 D CB -0.441 40.359 40.800 -0.001 0.000 0.966 201 D HN 0.198 nan 8.370 nan 0.000 0.476 202 V N 1.660 121.570 119.914 -0.006 0.000 2.295 202 V HA -0.230 3.890 4.120 0.001 0.000 0.246 202 V C 2.051 178.227 176.094 0.138 0.000 1.049 202 V CA 1.493 63.783 62.300 -0.017 0.000 1.024 202 V CB -0.435 31.311 31.823 -0.128 0.000 0.648 202 V HN 0.174 nan 8.190 nan 0.000 0.447 203 N N 0.037 118.831 118.700 0.158 0.000 2.166 203 N HA -0.170 4.571 4.740 0.001 0.000 0.186 203 N C 1.969 177.583 175.510 0.172 0.000 1.019 203 N CA 1.328 54.512 53.050 0.224 0.000 0.856 203 N CB -0.458 38.131 38.487 0.169 0.000 0.993 203 N HN 0.429 nan 8.380 nan 0.000 0.426 204 R N 0.800 121.358 120.500 0.097 0.000 2.096 204 R HA -0.024 4.317 4.340 0.001 0.000 0.235 204 R C 1.990 178.315 176.300 0.042 0.000 1.127 204 R CA 1.267 57.401 56.100 0.057 0.000 0.968 204 R CB -0.132 30.186 30.300 0.029 0.000 0.861 204 R HN 0.184 nan 8.270 nan 0.000 0.440 205 A N -0.141 122.689 122.820 0.016 0.000 1.902 205 A HA -0.186 4.134 4.320 0.001 0.000 0.217 205 A C 1.853 179.392 177.584 -0.073 0.000 1.181 205 A CA 1.214 53.211 52.037 -0.068 0.000 0.623 205 A CB -0.724 18.182 19.000 -0.157 0.000 0.818 205 A HN 0.459 nan 8.150 nan 0.000 0.443 206 Y N -1.050 119.245 120.300 -0.009 0.000 2.200 206 Y HA -0.131 4.419 4.550 0.001 0.000 0.290 206 Y C 2.244 178.142 175.900 -0.004 0.000 1.137 206 Y CA 1.315 59.416 58.100 0.002 0.000 1.163 206 Y CB -0.319 38.160 38.460 0.031 0.000 0.988 206 Y HN 0.342 nan 8.280 nan 0.000 0.518 207 L N 0.592 121.907 121.223 0.154 0.000 2.083 207 L HA -0.197 4.143 4.340 0.001 0.000 0.209 207 L C 1.801 178.695 176.870 0.040 0.000 1.083 207 L CA 1.875 56.759 54.840 0.074 0.000 0.752 207 L CB -0.546 41.538 42.059 0.043 0.000 0.899 207 L HN 0.202 nan 8.230 nan 0.000 0.433 208 E N -1.024 119.191 120.200 0.024 0.000 2.418 208 E HA -0.078 4.272 4.350 0.001 0.000 0.197 208 E C 1.299 177.898 176.600 -0.002 0.000 1.026 208 E CA 0.111 56.513 56.400 0.003 0.000 0.862 208 E CB 0.113 29.807 29.700 -0.010 0.000 0.799 208 E HN 0.366 nan 8.360 nan 0.000 0.518 209 R N -0.424 120.079 120.500 0.005 0.000 2.432 209 R HA 0.096 4.437 4.340 0.001 0.000 0.260 209 R C 0.770 177.083 176.300 0.023 0.000 0.935 209 R CA 0.474 56.575 56.100 0.000 0.000 1.080 209 R CB 0.943 31.226 30.300 -0.027 0.000 1.155 209 R HN 0.219 nan 8.270 nan 0.000 0.531 210 G N 1.849 110.668 108.800 0.033 0.000 2.198 210 G HA2 -0.306 3.654 3.960 0.001 0.000 0.260 210 G HA3 -0.306 3.654 3.960 0.001 0.000 0.260 210 G C 0.400 175.329 174.900 0.049 0.000 1.025 210 G CA 0.345 45.465 45.100 0.033 0.000 0.769 210 G HN 0.422 nan 8.290 nan 0.000 0.507 211 Q N -1.480 118.377 119.800 0.094 0.000 2.155 211 Q HA 0.428 4.768 4.340 0.001 0.000 0.220 211 Q C 0.275 176.345 176.000 0.117 0.000 0.819 211 Q CA -0.388 55.495 55.803 0.133 0.000 1.032 211 Q CB 0.980 29.854 28.738 0.227 0.000 1.151 211 Q HN 0.419 nan 8.270 nan 0.000 0.487 212 L N 1.036 122.302 121.223 0.071 0.000 2.265 212 L HA 0.376 4.717 4.340 0.001 0.000 0.289 212 L C -0.685 176.154 176.870 -0.052 0.000 1.033 212 L CA 0.008 54.844 54.840 -0.007 0.000 0.814 212 L CB 1.699 43.777 42.059 0.031 0.000 1.203 212 L HN -0.167 nan 8.230 nan 0.000 0.423 213 S N 4.012 119.642 115.700 -0.117 0.000 2.457 213 S HA 0.599 5.069 4.470 0.001 0.000 0.289 213 S C -0.519 173.978 174.600 -0.171 0.000 1.163 213 S CA -0.550 57.571 58.200 -0.131 0.000 1.078 213 S CB 1.280 64.381 63.200 -0.165 0.000 0.987 213 S HN 0.402 nan 8.310 nan 0.000 0.482 214 V N 4.172 124.026 119.914 -0.099 0.000 2.350 214 V HA 0.355 4.476 4.120 0.001 0.000 0.285 214 V C -0.461 175.599 176.094 -0.057 0.000 1.014 214 V CA -0.761 61.491 62.300 -0.079 0.000 0.831 214 V CB 1.295 33.143 31.823 0.042 0.000 1.000 214 V HN 0.756 nan 8.190 nan 0.000 0.433 215 E N 4.635 124.737 120.200 -0.164 0.000 2.175 215 E HA 0.484 4.834 4.350 0.001 0.000 0.278 215 E C -0.405 176.240 176.600 0.076 0.000 0.969 215 E CA -0.624 55.735 56.400 -0.068 0.000 0.796 215 E CB 1.346 30.980 29.700 -0.110 0.000 1.104 215 E HN 0.376 nan 8.360 nan 0.000 0.395 216 I N 2.880 123.482 120.570 0.053 0.000 2.618 216 I HA 0.019 4.189 4.170 0.001 0.000 0.284 216 I C 0.220 176.469 176.117 0.219 0.000 1.146 216 I CA 0.294 61.650 61.300 0.093 0.000 1.425 216 I CB 0.040 38.029 38.000 -0.020 0.000 1.383 216 I HN 0.655 nan 8.210 nan 0.000 0.562 217 M N 6.304 126.086 119.600 0.305 0.000 2.055 217 M HA 0.426 4.906 4.480 0.001 0.000 0.347 217 M C 0.472 177.060 176.300 0.480 0.000 1.123 217 M CA -0.385 55.106 55.300 0.318 0.000 1.035 217 M CB 0.635 33.376 32.600 0.234 0.000 1.484 217 M HN 0.699 nan 8.290 nan 0.000 0.428 218 G N 3.643 112.735 108.800 0.487 0.000 2.667 218 G HA2 0.096 4.056 3.960 0.001 0.000 0.250 218 G HA3 0.096 4.056 3.960 0.001 0.000 0.250 218 G C 0.712 175.794 174.900 0.303 0.000 1.212 218 G CA -0.643 44.651 45.100 0.322 0.000 0.874 218 G HN 0.964 nan 8.290 nan 0.000 0.561 219 R N -0.170 120.394 120.500 0.107 0.000 2.293 219 R HA -0.019 4.321 4.340 0.001 0.000 0.219 219 R C 1.899 178.264 176.300 0.109 0.000 1.091 219 R CA 1.174 57.290 56.100 0.026 0.000 1.004 219 R CB -0.397 29.872 30.300 -0.051 0.000 0.865 219 R HN 0.479 nan 8.270 nan 0.000 0.469 220 G N 0.256 109.105 108.800 0.081 0.000 2.650 220 G HA2 -0.109 3.851 3.960 0.001 0.000 0.214 220 G HA3 -0.109 3.851 3.960 0.001 0.000 0.214 220 G C -0.103 174.808 174.900 0.019 0.000 1.136 220 G CA -0.085 45.020 45.100 0.009 0.000 0.789 220 G HN 0.254 nan 8.290 nan 0.000 0.536 221 Y N 0.295 120.728 120.300 0.220 0.000 2.301 221 Y HA 0.518 5.069 4.550 0.001 0.000 0.325 221 Y C 0.582 176.660 175.900 0.296 0.000 1.203 221 Y CA -0.735 57.496 58.100 0.218 0.000 1.255 221 Y CB 1.481 40.055 38.460 0.189 0.000 1.232 221 Y HN 0.087 nan 8.280 nan 0.000 0.501 222 A N 3.188 126.223 122.820 0.358 0.000 2.274 222 A HA 0.421 4.741 4.320 0.001 0.000 0.309 222 A C -1.776 175.791 177.584 -0.029 0.000 1.226 222 A CA -0.433 51.679 52.037 0.126 0.000 0.853 222 A CB 0.033 18.953 19.000 -0.132 0.000 1.146 222 A HN 0.787 nan 8.150 nan 0.000 0.518 223 W N 4.777 125.781 121.300 -0.493 0.000 2.424 223 W HA 0.641 5.301 4.660 0.000 0.000 0.318 223 W C -1.959 174.216 176.519 -0.574 0.000 1.016 223 W CA -0.942 55.932 57.345 -0.785 0.000 1.268 223 W CB 0.802 29.513 29.460 -1.249 0.000 1.297 223 W HN 0.550 nan 8.180 nan 0.000 0.428 224 L N 5.679 126.381 121.223 -0.868 0.000 2.341 224 L HA 0.515 4.856 4.340 0.001 0.000 0.267 224 L C -0.629 175.775 176.870 -0.777 0.000 1.009 224 L CA -1.047 53.322 54.840 -0.786 0.000 0.819 224 L CB 2.078 43.820 42.059 -0.528 0.000 1.323 224 L HN 0.298 nan 8.230 nan 0.000 0.425 225 D N -0.046 119.991 120.400 -0.605 0.000 2.629 225 D HA 0.241 4.882 4.640 0.001 0.000 0.250 225 D C 0.130 176.291 176.300 -0.232 0.000 1.126 225 D CA -0.369 53.414 54.000 -0.362 0.000 0.852 225 D CB 2.150 42.750 40.800 -0.334 0.000 1.335 225 D HN 0.574 nan 8.370 nan 0.000 0.518 226 T N 0.366 114.828 114.554 -0.154 0.000 3.264 226 T HA 0.353 4.703 4.350 0.001 0.000 0.257 226 T C 1.181 175.831 174.700 -0.083 0.000 0.976 226 T CA -0.252 61.776 62.100 -0.119 0.000 0.908 226 T CB -0.080 68.726 68.868 -0.102 0.000 1.082 226 T HN 0.334 nan 8.240 nan 0.000 0.567 227 G N 1.567 110.312 108.800 -0.091 0.000 3.314 227 G HA2 0.381 4.341 3.960 0.001 0.000 0.238 227 G HA3 0.381 4.341 3.960 0.001 0.000 0.238 227 G C 0.398 175.212 174.900 -0.144 0.000 1.184 227 G CA 0.076 45.120 45.100 -0.092 0.000 0.806 227 G HN 0.737 nan 8.290 nan 0.000 0.536 228 T N -4.898 109.565 114.554 -0.151 0.000 2.896 228 T HA 0.385 4.736 4.350 0.001 0.000 0.297 228 T C 0.671 175.283 174.700 -0.146 0.000 1.108 228 T CA -0.617 61.354 62.100 -0.214 0.000 1.004 228 T CB 1.747 70.525 68.868 -0.150 0.000 1.159 228 T HN 0.178 nan 8.240 nan 0.000 0.499 229 H N 0.278 119.329 119.070 -0.032 0.000 2.321 229 H HA -0.068 4.488 4.556 0.001 0.000 0.300 229 H C 1.496 176.806 175.328 -0.029 0.000 1.087 229 H CA 1.763 57.796 56.048 -0.024 0.000 1.319 229 H CB 0.065 29.818 29.762 -0.015 0.000 1.379 229 H HN 0.605 nan 8.280 nan 0.000 0.501 230 D N 0.021 120.472 120.400 0.085 0.000 2.117 230 D HA -0.158 4.482 4.640 0.001 0.000 0.197 230 D C 2.445 178.738 176.300 -0.011 0.000 0.987 230 D CA 1.651 55.668 54.000 0.028 0.000 0.829 230 D CB -0.402 40.403 40.800 0.009 0.000 0.961 230 D HN 0.413 nan 8.370 nan 0.000 0.460 231 S N 0.383 116.058 115.700 -0.042 0.000 2.387 231 S HA -0.114 4.357 4.470 0.001 0.000 0.226 231 S C 2.029 176.579 174.600 -0.084 0.000 1.026 231 S CA 0.402 58.552 58.200 -0.083 0.000 0.972 231 S CB -0.410 62.721 63.200 -0.116 0.000 0.814 231 S HN 0.160 nan 8.310 nan 0.000 0.477 232 L N 1.078 122.270 121.223 -0.052 0.000 2.046 232 L HA 0.122 4.463 4.340 0.001 0.000 0.208 232 L C 2.268 179.125 176.870 -0.022 0.000 1.077 232 L CA 1.633 56.450 54.840 -0.039 0.000 0.747 232 L CB -1.044 41.016 42.059 0.003 0.000 0.896 232 L HN 0.446 nan 8.230 nan 0.000 0.432 233 L N -0.259 120.964 121.223 -0.000 0.000 2.017 233 L HA -0.191 4.150 4.340 0.001 0.000 0.208 233 L C 2.381 179.247 176.870 -0.007 0.000 1.073 233 L CA 1.850 56.694 54.840 0.007 0.000 0.745 233 L CB -0.841 41.226 42.059 0.014 0.000 0.894 233 L HN 0.401 nan 8.230 nan 0.000 0.432 234 E N -0.445 119.743 120.200 -0.021 0.000 2.118 234 E HA -0.232 4.119 4.350 0.001 0.000 0.195 234 E C 2.152 178.739 176.600 -0.021 0.000 0.992 234 E CA 1.162 57.550 56.400 -0.020 0.000 0.804 234 E CB -0.299 29.375 29.700 -0.044 0.000 0.741 234 E HN 0.678 nan 8.360 nan 0.000 0.458 235 A N 1.039 123.815 122.820 -0.074 0.000 1.877 235 A HA -0.111 4.209 4.320 0.001 0.000 0.216 235 A C 2.448 180.012 177.584 -0.032 0.000 1.186 235 A CA 1.728 53.702 52.037 -0.105 0.000 0.620 235 A CB -1.167 17.722 19.000 -0.186 0.000 0.822 235 A HN 0.375 nan 8.150 nan 0.000 0.443 236 G N -0.903 107.885 108.800 -0.020 0.000 2.422 236 G HA2 -0.228 3.732 3.960 0.001 0.000 0.218 236 G HA3 -0.228 3.732 3.960 0.001 0.000 0.218 236 G C 1.600 176.468 174.900 -0.053 0.000 1.146 236 G CA 1.024 46.140 45.100 0.026 0.000 0.769 236 G HN 0.654 nan 8.290 nan 0.000 0.547 237 Q N -0.982 118.794 119.800 -0.040 0.000 2.119 237 Q HA -0.008 4.333 4.340 0.001 0.000 0.201 237 Q C 2.189 178.134 176.000 -0.092 0.000 0.972 237 Q CA 0.921 56.672 55.803 -0.086 0.000 0.847 237 Q CB -0.230 28.490 28.738 -0.030 0.000 0.903 237 Q HN 0.523 nan 8.270 nan 0.000 0.433 238 F N 1.220 121.073 119.950 -0.162 0.000 2.075 238 F HA -0.243 4.285 4.527 0.001 0.000 0.297 238 F C 1.901 177.577 175.800 -0.207 0.000 1.113 238 F CA 1.091 58.996 58.000 -0.158 0.000 1.218 238 F CB 0.006 38.927 39.000 -0.133 0.000 0.984 238 F HN -0.006 nan 8.300 nan 0.000 0.472 239 I N 0.636 121.201 120.570 -0.009 0.000 2.226 239 I HA -0.266 3.905 4.170 0.001 0.000 0.245 239 I C 2.736 178.654 176.117 -0.332 0.000 1.100 239 I CA 1.481 62.713 61.300 -0.113 0.000 1.374 239 I CB -2.177 35.864 38.000 0.068 0.000 1.057 239 I HN 0.231 nan 8.210 nan 0.000 0.413 240 A N 0.363 122.811 122.820 -0.620 0.000 1.902 240 A HA -0.199 4.121 4.320 0.001 0.000 0.217 240 A C 2.450 179.752 177.584 -0.471 0.000 1.181 240 A CA 2.412 53.851 52.037 -0.996 0.000 0.623 240 A CB -1.086 17.155 19.000 -1.266 0.000 0.818 240 A HN 0.403 nan 8.150 nan 0.000 0.443 241 T N 0.490 114.820 114.554 -0.375 0.000 2.708 241 T HA -0.105 4.245 4.350 0.001 0.000 0.266 241 T C 1.832 176.363 174.700 -0.280 0.000 1.037 241 T CA 1.534 63.458 62.100 -0.292 0.000 1.146 241 T CB -0.409 68.282 68.868 -0.296 0.000 0.865 241 T HN 0.372 nan 8.240 nan 0.000 0.435 242 L N 0.612 121.621 121.223 -0.356 0.000 1.994 242 L HA -0.119 4.222 4.340 0.001 0.000 0.208 242 L C 2.812 179.577 176.870 -0.175 0.000 1.071 242 L CA 1.561 56.228 54.840 -0.287 0.000 0.745 242 L CB -0.570 41.252 42.059 -0.395 0.000 0.892 242 L HN 0.321 nan 8.230 nan 0.000 0.431 243 E N -0.060 120.040 120.200 -0.166 0.000 2.077 243 E HA -0.196 4.155 4.350 0.001 0.000 0.193 243 E C 1.919 178.480 176.600 -0.064 0.000 0.989 243 E CA 1.105 57.452 56.400 -0.089 0.000 0.800 243 E CB -0.132 29.560 29.700 -0.014 0.000 0.746 243 E HN 0.468 nan 8.360 nan 0.000 0.452 244 N N 0.688 119.340 118.700 -0.080 0.000 2.331 244 N HA -0.119 4.622 4.740 0.001 0.000 0.180 244 N C 1.804 177.285 175.510 -0.047 0.000 1.019 244 N CA 0.687 53.709 53.050 -0.047 0.000 0.881 244 N CB -0.110 38.343 38.487 -0.056 0.000 0.972 244 N HN 0.013 nan 8.380 nan 0.000 0.435 245 R N 1.461 121.919 120.500 -0.069 0.000 2.073 245 R HA 0.053 4.393 4.340 0.001 0.000 0.229 245 R C 1.832 178.116 176.300 -0.027 0.000 1.120 245 R CA 1.507 57.575 56.100 -0.053 0.000 0.967 245 R CB -0.231 30.024 30.300 -0.073 0.000 0.862 245 R HN 0.286 nan 8.270 nan 0.000 0.436 246 Q N -1.408 118.378 119.800 -0.025 0.000 2.302 246 Q HA 0.190 4.531 4.340 0.001 0.000 0.202 246 Q C 0.733 176.747 176.000 0.024 0.000 0.936 246 Q CA 0.649 56.456 55.803 0.007 0.000 0.886 246 Q CB 0.507 29.257 28.738 0.021 0.000 0.986 246 Q HN 0.590 nan 8.270 nan 0.000 0.487 247 G N 1.259 110.064 108.800 0.010 0.000 2.179 247 G HA2 -0.268 3.693 3.960 0.001 0.000 0.257 247 G HA3 -0.268 3.693 3.960 0.001 0.000 0.257 247 G C -0.159 174.781 174.900 0.067 0.000 1.010 247 G CA 0.306 45.423 45.100 0.029 0.000 0.736 247 G HN 0.186 nan 8.290 nan 0.000 0.513 248 L N -1.246 119.993 121.223 0.026 0.000 2.323 248 L HA 0.675 5.015 4.340 0.001 0.000 0.265 248 L C 0.353 177.110 176.870 -0.188 0.000 1.012 248 L CA -1.181 53.689 54.840 0.049 0.000 0.820 248 L CB 1.877 44.020 42.059 0.141 0.000 1.334 248 L HN -0.044 nan 8.230 nan 0.000 0.427 249 K N 0.752 120.932 120.400 -0.366 0.000 2.207 249 K HA 0.554 4.875 4.320 0.001 0.000 0.255 249 K C -1.179 175.403 176.600 -0.030 0.000 0.941 249 K CA -0.806 55.290 56.287 -0.318 0.000 0.825 249 K CB 2.618 34.711 32.500 -0.678 0.000 1.119 249 K HN 0.193 nan 8.250 nan 0.000 0.430 250 V N 2.101 122.036 119.914 0.035 0.000 2.461 250 V HA 0.218 4.339 4.120 0.001 0.000 0.275 250 V C 0.534 176.683 176.094 0.091 0.000 1.047 250 V CA 0.140 62.529 62.300 0.148 0.000 0.955 250 V CB 0.673 32.575 31.823 0.131 0.000 0.988 250 V HN 1.051 nan 8.190 nan 0.000 0.471 251 A N 3.436 126.329 122.820 0.122 0.000 2.846 251 A HA -0.211 4.110 4.320 0.001 0.000 0.287 251 A C 0.590 178.142 177.584 -0.053 0.000 1.469 251 A CA 0.573 52.611 52.037 0.002 0.000 0.757 251 A CB -1.966 16.930 19.000 -0.173 0.000 1.033 251 A HN 1.350 nan 8.150 nan 0.000 0.516 252 C N 0.568 119.866 119.300 -0.004 0.000 2.416 252 C HA 0.548 5.008 4.460 0.001 0.000 0.355 252 C C -0.033 174.844 174.990 -0.188 0.000 1.211 252 C CA -1.175 57.837 59.018 -0.011 0.000 1.699 252 C CB -0.343 27.391 27.740 -0.010 0.000 2.310 252 C HN 0.521 nan 8.230 nan 0.000 0.539 253 P HA -0.104 nan 4.420 nan 0.000 0.218 253 P C 1.130 178.045 177.300 -0.643 0.000 1.148 253 P CA 1.485 64.186 63.100 -0.665 0.000 0.822 253 P CB 0.206 31.107 31.700 -1.333 0.000 0.784 254 E N -0.248 119.555 120.200 -0.661 0.000 2.077 254 E HA -0.208 4.142 4.350 0.001 0.000 0.193 254 E C 2.067 178.571 176.600 -0.160 0.000 0.989 254 E CA 1.152 57.320 56.400 -0.387 0.000 0.800 254 E CB -0.671 28.911 29.700 -0.196 0.000 0.746 254 E HN 0.416 nan 8.360 nan 0.000 0.452 255 E N 0.573 120.693 120.200 -0.132 0.000 2.051 255 E HA -0.191 4.159 4.350 0.001 0.000 0.192 255 E C 2.014 178.588 176.600 -0.044 0.000 0.991 255 E CA 1.046 57.415 56.400 -0.052 0.000 0.799 255 E CB -0.094 29.593 29.700 -0.022 0.000 0.748 255 E HN 0.239 nan 8.360 nan 0.000 0.449 256 I N 1.058 121.564 120.570 -0.106 0.000 2.226 256 I HA -0.262 3.909 4.170 0.001 0.000 0.245 256 I C 2.598 178.568 176.117 -0.244 0.000 1.100 256 I CA 1.051 62.255 61.300 -0.161 0.000 1.374 256 I CB -0.328 37.588 38.000 -0.139 0.000 1.057 256 I HN 0.203 nan 8.210 nan 0.000 0.413 257 A N 0.128 122.869 122.820 -0.132 0.000 1.902 257 A HA -0.290 4.031 4.320 0.001 0.000 0.217 257 A C 2.305 179.880 177.584 -0.015 0.000 1.181 257 A CA 1.685 53.712 52.037 -0.016 0.000 0.623 257 A CB -1.019 18.104 19.000 0.205 0.000 0.818 257 A HN 0.531 nan 8.150 nan 0.000 0.443 258 Y N 0.549 120.787 120.300 -0.103 0.000 2.163 258 Y HA -0.153 4.398 4.550 0.001 0.000 0.288 258 Y C 2.445 178.261 175.900 -0.141 0.000 1.136 258 Y CA 1.920 59.968 58.100 -0.086 0.000 1.147 258 Y CB -0.324 38.084 38.460 -0.087 0.000 0.987 258 Y HN 0.245 nan 8.280 nan 0.000 0.509 259 R N -0.130 120.218 120.500 -0.253 0.000 2.115 259 R HA -0.130 4.210 4.340 0.001 0.000 0.230 259 R C 1.903 177.965 176.300 -0.398 0.000 1.111 259 R CA 1.550 57.438 56.100 -0.354 0.000 0.976 259 R CB -0.235 29.929 30.300 -0.226 0.000 0.870 259 R HN 0.540 nan 8.270 nan 0.000 0.445 260 Q N 0.359 119.859 119.800 -0.500 0.000 2.403 260 Q HA 0.049 4.390 4.340 0.001 0.000 0.203 260 Q C -0.068 175.643 176.000 -0.482 0.000 0.932 260 Q CA 0.146 55.540 55.803 -0.682 0.000 0.945 260 Q CB 0.469 28.367 28.738 -1.400 0.000 1.045 260 Q HN 0.184 nan 8.270 nan 0.000 0.511 261 K N -1.424 118.805 120.400 -0.284 0.000 3.281 261 K HA -0.179 4.142 4.320 0.001 0.000 0.295 261 K C 0.013 176.736 176.600 0.205 0.000 1.233 261 K CA 0.633 56.881 56.287 -0.064 0.000 0.866 261 K CB -1.287 31.185 32.500 -0.046 0.000 1.265 261 K HN 0.329 nan 8.250 nan 0.000 0.482 262 W N 0.797 122.104 121.300 0.011 0.000 2.518 262 W HA 0.210 4.870 4.660 0.001 0.000 0.273 262 W C 1.390 177.956 176.519 0.078 0.000 1.247 262 W CA 0.528 57.901 57.345 0.046 0.000 1.288 262 W CB -0.159 29.337 29.460 0.059 0.000 1.107 262 W HN 0.265 nan 8.180 nan 0.000 0.586 263 I N -0.832 119.927 120.570 0.315 0.000 2.892 263 I HA 0.494 4.664 4.170 0.001 0.000 0.306 263 I C -0.360 175.904 176.117 0.246 0.000 1.078 263 I CA -1.194 60.258 61.300 0.253 0.000 1.032 263 I CB 2.112 40.269 38.000 0.261 0.000 1.229 263 I HN -0.270 nan 8.210 nan 0.000 0.435 264 D N 3.273 123.800 120.400 0.211 0.000 2.487 264 D HA 0.521 5.161 4.640 0.001 0.000 0.262 264 D C 1.055 177.506 176.300 0.252 0.000 1.130 264 D CA -0.320 53.816 54.000 0.227 0.000 1.038 264 D CB 1.212 42.095 40.800 0.138 0.000 1.142 264 D HN 0.687 nan 8.370 nan 0.000 0.575 265 A N -0.032 122.940 122.820 0.254 0.000 1.908 265 A HA -0.031 4.290 4.320 0.001 0.000 0.218 265 A C 2.149 179.734 177.584 0.002 0.000 1.181 265 A CA 2.681 54.771 52.037 0.087 0.000 0.627 265 A CB -1.450 17.612 19.000 0.102 0.000 0.818 265 A HN 0.697 nan 8.150 nan 0.000 0.445 266 A N -0.846 121.999 122.820 0.043 0.000 1.933 266 A HA -0.197 4.123 4.320 0.001 0.000 0.218 266 A C 2.123 179.726 177.584 0.031 0.000 1.175 266 A CA 1.633 53.687 52.037 0.028 0.000 0.628 266 A CB -0.521 18.502 19.000 0.039 0.000 0.814 266 A HN 0.674 nan 8.150 nan 0.000 0.444 267 Q N -1.150 118.685 119.800 0.058 0.000 2.079 267 Q HA -0.115 4.225 4.340 0.001 0.000 0.200 267 Q C 2.091 178.127 176.000 0.060 0.000 0.974 267 Q CA 1.311 57.160 55.803 0.077 0.000 0.840 267 Q CB -0.324 28.485 28.738 0.118 0.000 0.898 267 Q HN 0.560 nan 8.270 nan 0.000 0.430 268 L N 1.376 122.603 121.223 0.007 0.000 2.017 268 L HA -0.211 4.130 4.340 0.001 0.000 0.208 268 L C 2.208 179.040 176.870 -0.062 0.000 1.073 268 L CA 1.990 56.787 54.840 -0.072 0.000 0.745 268 L CB -0.524 41.347 42.059 -0.313 0.000 0.894 268 L HN 0.212 nan 8.230 nan 0.000 0.432 269 E N -0.536 119.621 120.200 -0.072 0.000 2.118 269 E HA -0.319 4.031 4.350 0.001 0.000 0.195 269 E C 2.275 178.874 176.600 -0.001 0.000 0.992 269 E CA 1.492 57.863 56.400 -0.048 0.000 0.804 269 E CB -0.138 29.535 29.700 -0.044 0.000 0.741 269 E HN 0.513 nan 8.360 nan 0.000 0.458 270 K N 0.313 120.725 120.400 0.019 0.000 2.103 270 K HA -0.147 4.174 4.320 0.001 0.000 0.207 270 K C 2.154 178.794 176.600 0.066 0.000 1.048 270 K CA 1.188 57.500 56.287 0.041 0.000 0.930 270 K CB -0.069 32.459 32.500 0.048 0.000 0.716 270 K HN 0.188 nan 8.250 nan 0.000 0.444 271 L N 0.094 121.370 121.223 0.089 0.000 2.141 271 L HA -0.111 4.229 4.340 0.001 0.000 0.209 271 L C 2.508 179.455 176.870 0.129 0.000 1.094 271 L CA 1.029 55.954 54.840 0.142 0.000 0.763 271 L CB -0.416 41.762 42.059 0.198 0.000 0.908 271 L HN 0.269 nan 8.230 nan 0.000 0.437 272 A N -0.050 122.818 122.820 0.080 0.000 1.970 272 A HA -0.017 4.304 4.320 0.001 0.000 0.216 272 A C 2.575 180.203 177.584 0.073 0.000 1.170 272 A CA 1.190 53.274 52.037 0.077 0.000 0.645 272 A CB -0.492 18.520 19.000 0.019 0.000 0.816 272 A HN 0.348 nan 8.150 nan 0.000 0.447 273 A N 0.956 123.809 122.820 0.054 0.000 1.884 273 A HA -0.153 4.167 4.320 0.001 0.000 0.219 273 A C 0.280 177.895 177.584 0.051 0.000 1.197 273 A CA 2.098 54.161 52.037 0.044 0.000 0.637 273 A CB -1.704 17.318 19.000 0.036 0.000 0.827 273 A HN 0.520 nan 8.150 nan 0.000 0.450 274 P HA 0.096 nan 4.420 nan 0.000 0.245 274 P C 0.475 177.813 177.300 0.063 0.000 1.212 274 P CA 0.637 63.770 63.100 0.055 0.000 0.774 274 P CB 0.011 31.745 31.700 0.056 0.000 0.999 275 L N -1.503 119.772 121.223 0.087 0.000 2.906 275 L HA 0.367 4.708 4.340 0.001 0.000 0.255 275 L C 2.185 179.111 176.870 0.094 0.000 1.166 275 L CA -0.031 54.870 54.840 0.102 0.000 0.977 275 L CB -0.293 41.870 42.059 0.172 0.000 1.313 275 L HN -0.198 nan 8.230 nan 0.000 0.549 276 A N 0.433 123.295 122.820 0.069 0.000 2.084 276 A HA -0.164 4.156 4.320 0.001 0.000 0.221 276 A C 2.138 179.750 177.584 0.048 0.000 1.161 276 A CA 1.462 53.532 52.037 0.054 0.000 0.653 276 A CB -0.156 18.867 19.000 0.038 0.000 0.802 276 A HN 0.189 nan 8.150 nan 0.000 0.457 277 K N 0.067 120.494 120.400 0.045 0.000 2.361 277 K HA 0.015 4.335 4.320 0.001 0.000 0.196 277 K C 0.177 176.801 176.600 0.039 0.000 1.039 277 K CA 0.646 56.954 56.287 0.035 0.000 1.001 277 K CB -0.345 32.170 32.500 0.025 0.000 0.795 277 K HN 0.866 nan 8.250 nan 0.000 0.495 278 N N -1.892 116.841 118.700 0.055 0.000 2.525 278 N HA 0.231 4.971 4.740 0.001 0.000 0.288 278 N C 1.142 176.704 175.510 0.087 0.000 1.242 278 N CA -0.340 52.746 53.050 0.060 0.000 0.905 278 N CB 0.323 38.843 38.487 0.055 0.000 1.258 278 N HN -0.171 nan 8.380 nan 0.000 0.551 279 G N -1.205 107.643 108.800 0.081 0.000 2.448 279 G HA2 -0.269 3.691 3.960 0.001 0.000 0.219 279 G HA3 -0.269 3.691 3.960 0.001 0.000 0.219 279 G C 0.895 175.878 174.900 0.138 0.000 1.127 279 G CA 0.513 45.665 45.100 0.086 0.000 0.766 279 G HN 0.632 nan 8.290 nan 0.000 0.552 280 Y N 1.475 121.799 120.300 0.040 0.000 2.163 280 Y HA 0.010 4.561 4.550 0.001 0.000 0.288 280 Y C 2.839 178.816 175.900 0.128 0.000 1.136 280 Y CA 1.616 59.764 58.100 0.080 0.000 1.147 280 Y CB -0.257 38.232 38.460 0.048 0.000 0.987 280 Y HN 0.153 nan 8.280 nan 0.000 0.509 281 G N -0.733 108.243 108.800 0.293 0.000 2.422 281 G HA2 -0.257 3.703 3.960 0.001 0.000 0.218 281 G HA3 -0.257 3.703 3.960 0.001 0.000 0.218 281 G C 1.387 176.346 174.900 0.099 0.000 1.146 281 G CA 0.872 46.082 45.100 0.184 0.000 0.769 281 G HN 0.445 nan 8.290 nan 0.000 0.547 282 Q N -1.105 118.754 119.800 0.099 0.000 2.124 282 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 282 Q C 2.170 178.205 176.000 0.058 0.000 0.977 282 Q CA 1.342 57.183 55.803 0.064 0.000 0.850 282 Q CB -0.286 28.492 28.738 0.067 0.000 0.901 282 Q HN 0.642 nan 8.270 nan 0.000 0.429 283 Y N 0.872 121.134 120.300 -0.064 0.000 2.163 283 Y HA -0.173 4.377 4.550 0.001 0.000 0.288 283 Y C 1.670 177.488 175.900 -0.136 0.000 1.136 283 Y CA 1.264 59.297 58.100 -0.112 0.000 1.147 283 Y CB -0.181 38.170 38.460 -0.182 0.000 0.987 283 Y HN 0.010 nan 8.280 nan 0.000 0.509 284 L N 0.112 121.228 121.223 -0.179 0.000 2.042 284 L HA -0.274 4.067 4.340 0.001 0.000 0.210 284 L C 2.375 179.088 176.870 -0.261 0.000 1.076 284 L CA 1.876 56.555 54.840 -0.268 0.000 0.749 284 L CB -0.588 41.410 42.059 -0.102 0.000 0.893 284 L HN 0.194 nan 8.230 nan 0.000 0.432 285 K N -0.160 120.148 120.400 -0.154 0.000 2.097 285 K HA -0.206 4.114 4.320 0.001 0.000 0.206 285 K C 2.211 178.713 176.600 -0.165 0.000 1.049 285 K CA 1.171 57.376 56.287 -0.136 0.000 0.933 285 K CB -0.199 32.260 32.500 -0.067 0.000 0.717 285 K HN 0.170 nan 8.250 nan 0.000 0.442 286 R N 1.479 121.874 120.500 -0.176 0.000 2.120 286 R HA -0.077 4.264 4.340 0.001 0.000 0.234 286 R C 2.031 178.196 176.300 -0.224 0.000 1.123 286 R CA 0.966 56.966 56.100 -0.167 0.000 0.975 286 R CB -0.229 29.995 30.300 -0.127 0.000 0.866 286 R HN 0.132 nan 8.270 nan 0.000 0.446 287 L N 0.694 121.709 121.223 -0.347 0.000 2.349 287 L HA -0.172 4.169 4.340 0.001 0.000 0.220 287 L C 1.946 178.684 176.870 -0.221 0.000 1.130 287 L CA 0.824 55.474 54.840 -0.317 0.000 0.791 287 L CB -0.282 41.529 42.059 -0.413 0.000 0.918 287 L HN 0.319 nan 8.230 nan 0.000 0.444 288 L N -0.785 120.295 121.223 -0.237 0.000 2.313 288 L HA -0.088 4.252 4.340 0.001 0.000 0.214 288 L C 2.162 178.987 176.870 -0.075 0.000 1.119 288 L CA 1.396 56.128 54.840 -0.180 0.000 0.809 288 L CB -0.464 41.485 42.059 -0.183 0.000 0.933 288 L HN 0.397 nan 8.230 nan 0.000 0.449 289 T N -5.463 109.043 114.554 -0.080 0.000 2.975 289 T HA 0.112 4.462 4.350 0.001 0.000 0.261 289 T C 0.501 175.168 174.700 -0.054 0.000 0.984 289 T CA -0.353 61.717 62.100 -0.051 0.000 0.911 289 T CB 0.400 69.239 68.868 -0.047 0.000 1.127 289 T HN 0.124 nan 8.240 nan 0.000 0.514 290 E N 1.734 121.888 120.200 -0.076 0.000 2.191 290 E HA 0.386 4.736 4.350 0.001 0.000 0.278 290 E C -1.031 175.500 176.600 -0.115 0.000 0.972 290 E CA -0.467 55.882 56.400 -0.085 0.000 0.804 290 E CB 1.207 30.852 29.700 -0.092 0.000 1.110 290 E HN 0.067 nan 8.360 nan 0.000 0.394 291 T N 3.075 117.536 114.554 -0.155 0.000 2.780 291 T HA 0.266 4.617 4.350 0.001 0.000 0.294 291 T C -0.551 173.901 174.700 -0.414 0.000 0.949 291 T CA -0.407 61.526 62.100 -0.278 0.000 1.074 291 T CB 0.776 69.452 68.868 -0.321 0.000 0.910 291 T HN 0.188 nan 8.240 nan 0.000 0.501 292 V N 5.068 124.752 119.914 -0.384 0.000 2.444 292 V HA 0.401 4.522 4.120 0.001 0.000 0.294 292 V C -0.699 175.191 176.094 -0.340 0.000 1.022 292 V CA -1.029 61.078 62.300 -0.321 0.000 0.850 292 V CB 0.642 32.393 31.823 -0.119 0.000 0.992 292 V HN 0.805 nan 8.190 nan 0.000 0.426 293 Y N 0.000 120.308 120.300 0.013 0.000 2.660 293 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 293 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 293 Y CB 0.000 38.469 38.460 0.014 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758