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 2gz3_1_B DATA FIRST_RESID 2 DATA SEQUENCE GYTVAVVGAT GAVGAQMIKM LEESTLPIDK IRYLASARSA GKSLKFKDQD DATA SEQUENCE ITIEETTETA FEGVDIALFS AGSSTSAKYA PYAVKAGVVV VDNTSYFRQN DATA SEQUENCE PDVPLVVPEV NAHALDAHNG IIACPNCSTI QMMVALEPVR QKWGLDRIIV DATA SEQUENCE STYQAVSGAG MGAILETQRE LREVLNDGVK PCDLHAEILP SGGDKKHYPI DATA SEQUENCE AFNALPQIDV FTDNDYTYEE MKMTKETKKI MEDDSIAVSA TCVRIPVLSA DATA SEQUENCE HSESVYIETK EVAPIEEVKA AIAAFPGAVL EDDVAHQIYP QAINAVGSRD DATA SEQUENCE TFVGRIRKDL DAEKGIHMWV VSDNLLKGAA WNSVQIAETL HERGLVR 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.690 174.900 -0.350 0.000 0.946 2 G CA 0.000 44.863 45.100 -0.395 0.000 0.502 3 Y N 0.081 120.345 120.300 -0.059 0.000 2.487 3 Y HA 0.670 5.218 4.550 -0.002 0.000 0.337 3 Y C 0.527 176.389 175.900 -0.063 0.000 1.076 3 Y CA -0.886 57.183 58.100 -0.052 0.000 1.115 3 Y CB 2.226 40.649 38.460 -0.062 0.000 1.235 3 Y HN 0.324 nan 8.280 nan 0.000 0.468 4 T N 3.130 117.770 114.554 0.142 0.000 2.727 4 T HA 0.462 4.811 4.350 -0.002 0.000 0.298 4 T C -0.453 174.257 174.700 0.017 0.000 0.942 4 T CA -0.444 61.675 62.100 0.033 0.000 0.997 4 T CB -0.041 68.837 68.868 0.016 0.000 0.917 4 T HN 0.277 nan 8.240 nan 0.000 0.487 5 V N 2.949 122.841 119.914 -0.037 0.000 2.483 5 V HA 0.769 4.888 4.120 -0.002 0.000 0.295 5 V C 0.191 176.249 176.094 -0.061 0.000 1.035 5 V CA -0.966 61.309 62.300 -0.042 0.000 0.896 5 V CB 1.501 33.295 31.823 -0.049 0.000 0.986 5 V HN 0.995 nan 8.190 nan 0.000 0.447 6 A N 4.391 127.202 122.820 -0.015 0.000 2.318 6 A HA 0.786 5.104 4.320 -0.002 0.000 0.317 6 A C -0.784 176.799 177.584 -0.003 0.000 1.159 6 A CA -0.514 51.508 52.037 -0.026 0.000 0.799 6 A CB 1.419 20.406 19.000 -0.022 0.000 1.194 6 A HN 0.654 nan 8.150 nan 0.000 0.479 7 V N 3.837 123.770 119.914 0.032 0.000 2.318 7 V HA 0.262 4.381 4.120 -0.002 0.000 0.271 7 V C -0.100 175.949 176.094 -0.075 0.000 1.030 7 V CA -0.441 61.871 62.300 0.019 0.000 0.844 7 V CB 1.037 32.917 31.823 0.095 0.000 1.015 7 V HN 0.595 nan 8.190 nan 0.000 0.460 8 V N 4.187 123.984 119.914 -0.196 0.000 2.385 8 V HA 0.676 4.795 4.120 -0.002 0.000 0.269 8 V C 1.088 177.083 176.094 -0.164 0.000 1.043 8 V CA 0.490 62.611 62.300 -0.298 0.000 0.906 8 V CB 0.648 32.028 31.823 -0.739 0.000 0.995 8 V HN 1.182 nan 8.190 nan 0.000 0.467 9 G N 4.293 113.023 108.800 -0.117 0.000 2.248 9 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.252 9 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.252 9 G C 0.683 175.534 174.900 -0.082 0.000 1.085 9 G CA 0.235 45.294 45.100 -0.068 0.000 0.845 9 G HN 1.333 nan 8.290 nan 0.000 0.494 10 A N -0.506 122.239 122.820 -0.125 0.000 2.209 10 A HA 0.343 4.661 4.320 -0.002 0.000 0.212 10 A C 2.344 179.806 177.584 -0.202 0.000 1.158 10 A CA 2.300 54.207 52.037 -0.217 0.000 0.742 10 A CB -0.356 18.395 19.000 -0.415 0.000 0.790 10 A HN 1.446 nan 8.150 nan 0.000 0.472 11 T N -3.382 111.098 114.554 -0.123 0.000 3.057 11 T HA 0.344 4.692 4.350 -0.002 0.000 0.254 11 T C 1.159 175.822 174.700 -0.060 0.000 1.094 11 T CA 0.432 62.478 62.100 -0.091 0.000 1.088 11 T CB -0.062 68.768 68.868 -0.062 0.000 0.934 11 T HN 0.331 nan 8.240 nan 0.000 0.497 12 G N 0.413 109.184 108.800 -0.049 0.000 2.535 12 G HA2 0.527 4.485 3.960 -0.002 0.000 0.282 12 G HA3 0.527 4.485 3.960 -0.002 0.000 0.282 12 G C 1.250 176.136 174.900 -0.024 0.000 1.350 12 G CA -0.254 44.830 45.100 -0.026 0.000 1.039 12 G HN 0.291 nan 8.290 nan 0.000 0.509 13 A N -1.359 121.456 122.820 -0.008 0.000 1.877 13 A HA 0.013 4.331 4.320 -0.002 0.000 0.216 13 A C 2.520 180.103 177.584 -0.001 0.000 1.186 13 A CA 2.032 54.067 52.037 -0.003 0.000 0.620 13 A CB -0.722 18.282 19.000 0.007 0.000 0.822 13 A HN 0.479 nan 8.150 nan 0.000 0.443 14 V N -0.085 119.833 119.914 0.006 0.000 2.358 14 V HA -0.136 3.983 4.120 -0.002 0.000 0.246 14 V C 2.847 178.943 176.094 0.004 0.000 1.047 14 V CA 1.799 64.108 62.300 0.015 0.000 1.035 14 V CB -1.493 30.348 31.823 0.029 0.000 0.658 14 V HN 0.610 nan 8.190 nan 0.000 0.452 15 G N -0.039 108.749 108.800 -0.019 0.000 2.476 15 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.218 15 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.218 15 G C 1.773 176.626 174.900 -0.079 0.000 1.164 15 G CA 1.272 46.337 45.100 -0.058 0.000 0.768 15 G HN 0.618 nan 8.290 nan 0.000 0.560 16 A N -0.197 122.584 122.820 -0.066 0.000 1.902 16 A HA -0.081 4.238 4.320 -0.002 0.000 0.217 16 A C 2.415 179.982 177.584 -0.028 0.000 1.181 16 A CA 2.024 54.022 52.037 -0.064 0.000 0.623 16 A CB -0.294 18.679 19.000 -0.045 0.000 0.818 16 A HN 0.348 nan 8.150 nan 0.000 0.443 17 Q N -1.344 118.454 119.800 -0.002 0.000 2.187 17 Q HA -0.001 4.337 4.340 -0.002 0.000 0.199 17 Q C 2.011 178.045 176.000 0.057 0.000 0.957 17 Q CA 1.198 57.016 55.803 0.026 0.000 0.857 17 Q CB -0.437 28.322 28.738 0.035 0.000 0.929 17 Q HN 0.753 nan 8.270 nan 0.000 0.453 18 M N 0.240 119.870 119.600 0.051 0.000 2.108 18 M HA -0.173 4.306 4.480 -0.002 0.000 0.261 18 M C 1.940 178.308 176.300 0.114 0.000 1.066 18 M CA 1.368 56.716 55.300 0.081 0.000 1.107 18 M CB -0.145 32.486 32.600 0.052 0.000 1.356 18 M HN 0.117 nan 8.290 nan 0.000 0.406 19 I N -0.415 120.201 120.570 0.077 0.000 2.127 19 I HA -0.374 3.794 4.170 -0.002 0.000 0.241 19 I C 2.371 178.572 176.117 0.140 0.000 1.075 19 I CA 1.446 62.840 61.300 0.158 0.000 1.334 19 I CB -0.621 37.408 38.000 0.049 0.000 1.040 19 I HN 0.246 nan 8.210 nan 0.000 0.405 20 K N 0.191 120.627 120.400 0.061 0.000 2.044 20 K HA -0.211 4.108 4.320 -0.002 0.000 0.210 20 K C 2.154 178.784 176.600 0.049 0.000 1.049 20 K CA 1.543 57.845 56.287 0.025 0.000 0.927 20 K CB -0.209 32.295 32.500 0.007 0.000 0.713 20 K HN 0.261 nan 8.250 nan 0.000 0.443 21 M N 0.588 120.249 119.600 0.102 0.000 2.159 21 M HA -0.117 4.362 4.480 -0.002 0.000 0.263 21 M C 2.279 178.696 176.300 0.195 0.000 1.063 21 M CA 1.400 56.798 55.300 0.162 0.000 1.110 21 M CB -0.901 31.861 32.600 0.269 0.000 1.374 21 M HN 0.128 nan 8.290 nan 0.000 0.411 22 L N -0.314 121.041 121.223 0.220 0.000 2.056 22 L HA -0.173 4.166 4.340 -0.002 0.000 0.207 22 L C 2.309 179.349 176.870 0.283 0.000 1.078 22 L CA 1.052 56.065 54.840 0.289 0.000 0.749 22 L CB -0.613 41.680 42.059 0.390 0.000 0.901 22 L HN 0.329 nan 8.230 nan 0.000 0.433 23 E N 0.143 120.420 120.200 0.128 0.000 2.171 23 E HA -0.245 4.103 4.350 -0.002 0.000 0.197 23 E C 1.462 178.030 176.600 -0.053 0.000 0.997 23 E CA 1.301 57.590 56.400 -0.185 0.000 0.810 23 E CB 0.040 29.546 29.700 -0.323 0.000 0.738 23 E HN 0.543 nan 8.360 nan 0.000 0.467 24 E N 0.284 120.496 120.200 0.020 0.000 2.498 24 E HA 0.038 4.386 4.350 -0.002 0.000 0.203 24 E C 0.161 176.809 176.600 0.080 0.000 1.013 24 E CA -0.171 56.242 56.400 0.022 0.000 0.927 24 E CB 0.746 30.436 29.700 -0.017 0.000 1.012 24 E HN 0.080 nan 8.360 nan 0.000 0.482 25 S N 0.409 116.191 115.700 0.137 0.000 2.600 25 S HA 0.040 4.509 4.470 -0.002 0.000 0.265 25 S C 1.303 175.984 174.600 0.135 0.000 1.325 25 S CA -0.148 58.157 58.200 0.174 0.000 1.002 25 S CB 1.199 64.517 63.200 0.197 0.000 0.921 25 S HN 0.127 nan 8.310 nan 0.000 0.554 26 T N -0.893 113.747 114.554 0.143 0.000 3.129 26 T HA 0.221 4.569 4.350 -0.002 0.000 0.251 26 T C 0.585 175.342 174.700 0.094 0.000 1.117 26 T CA -0.262 61.910 62.100 0.120 0.000 1.034 26 T CB -0.655 68.297 68.868 0.140 0.000 0.968 26 T HN 0.518 nan 8.240 nan 0.000 0.526 27 L N 3.627 124.901 121.223 0.085 0.000 2.534 27 L HA 0.231 4.569 4.340 -0.002 0.000 0.271 27 L C -1.840 175.019 176.870 -0.018 0.000 1.178 27 L CA -1.749 53.099 54.840 0.015 0.000 0.907 27 L CB 0.425 42.536 42.059 0.087 0.000 1.164 27 L HN 0.104 nan 8.230 nan 0.000 0.482 28 P HA 0.164 nan 4.420 nan 0.000 0.274 28 P C -0.622 176.622 177.300 -0.093 0.000 1.291 28 P CA 0.129 63.140 63.100 -0.149 0.000 0.815 28 P CB 0.308 31.834 31.700 -0.291 0.000 0.897 29 I N 3.629 124.194 120.570 -0.010 0.000 2.359 29 I HA 0.155 4.324 4.170 -0.002 0.000 0.284 29 I C 0.911 177.009 176.117 -0.032 0.000 1.018 29 I CA -0.319 60.980 61.300 -0.001 0.000 1.173 29 I CB 1.373 39.374 38.000 0.002 0.000 1.326 29 I HN 0.125 nan 8.210 nan 0.000 0.462 30 D N 4.286 124.657 120.400 -0.047 0.000 2.162 30 D HA 0.052 4.690 4.640 -0.002 0.000 0.205 30 D C 0.677 176.935 176.300 -0.071 0.000 0.964 30 D CA 1.282 55.252 54.000 -0.051 0.000 0.847 30 D CB 0.465 41.235 40.800 -0.050 0.000 0.988 30 D HN 0.344 nan 8.370 nan 0.000 0.480 31 K N 0.162 120.507 120.400 -0.092 0.000 2.422 31 K HA 0.535 4.854 4.320 -0.002 0.000 0.251 31 K C -1.561 174.907 176.600 -0.221 0.000 0.933 31 K CA -0.665 55.538 56.287 -0.141 0.000 0.798 31 K CB 2.396 34.836 32.500 -0.100 0.000 1.238 31 K HN -0.121 nan 8.250 nan 0.000 0.428 32 I N 2.590 122.958 120.570 -0.336 0.000 2.545 32 I HA 0.442 4.610 4.170 -0.002 0.000 0.292 32 I C -1.246 174.606 176.117 -0.442 0.000 1.040 32 I CA -0.610 60.415 61.300 -0.457 0.000 1.068 32 I CB 1.594 39.086 38.000 -0.847 0.000 1.251 32 I HN 0.559 nan 8.210 nan 0.000 0.424 33 R N 5.754 126.042 120.500 -0.353 0.000 2.621 33 R HA 0.496 4.834 4.340 -0.002 0.000 0.292 33 R C -1.873 174.334 176.300 -0.156 0.000 0.969 33 R CA -0.794 55.129 56.100 -0.296 0.000 0.887 33 R CB 1.939 32.118 30.300 -0.200 0.000 1.180 33 R HN 0.364 nan 8.270 nan 0.000 0.450 34 Y N 2.791 123.012 120.300 -0.132 0.000 2.356 34 Y HA 0.384 4.933 4.550 -0.002 0.000 0.334 34 Y C -0.465 175.346 175.900 -0.149 0.000 0.958 34 Y CA -1.182 56.847 58.100 -0.118 0.000 1.196 34 Y CB 1.049 39.466 38.460 -0.072 0.000 1.137 34 Y HN 0.276 nan 8.280 nan 0.000 0.485 35 L N 2.914 124.120 121.223 -0.028 0.000 2.329 35 L HA 0.909 5.248 4.340 -0.002 0.000 0.279 35 L C 0.224 177.014 176.870 -0.133 0.000 1.014 35 L CA -0.337 54.413 54.840 -0.150 0.000 0.814 35 L CB 1.517 43.400 42.059 -0.294 0.000 1.257 35 L HN 0.778 nan 8.230 nan 0.000 0.424 36 A N 1.096 123.840 122.820 -0.127 0.000 3.865 36 A HA 0.813 5.132 4.320 -0.002 0.000 0.284 36 A C -0.557 176.973 177.584 -0.091 0.000 1.105 36 A CA 0.210 52.190 52.037 -0.096 0.000 0.605 36 A CB 0.638 19.599 19.000 -0.065 0.000 1.594 36 A HN 0.589 nan 8.150 nan 0.000 0.741 37 S N -0.655 115.013 115.700 -0.054 0.000 2.681 37 S HA 0.549 5.017 4.470 -0.002 0.000 0.270 37 S C 1.284 175.861 174.600 -0.038 0.000 1.209 37 S CA 0.481 58.658 58.200 -0.038 0.000 0.988 37 S CB 1.177 64.369 63.200 -0.013 0.000 1.006 37 S HN 2.110 nan 8.310 nan 0.000 0.558 38 A N 0.957 123.761 122.820 -0.027 0.000 2.024 38 A HA -0.081 4.238 4.320 -0.002 0.000 0.220 38 A C 2.258 179.831 177.584 -0.019 0.000 1.164 38 A CA 1.583 53.605 52.037 -0.024 0.000 0.643 38 A CB -0.824 18.168 19.000 -0.014 0.000 0.806 38 A HN 0.906 nan 8.150 nan 0.000 0.451 39 R N -0.624 119.867 120.500 -0.015 0.000 2.189 39 R HA -0.019 4.320 4.340 -0.002 0.000 0.218 39 R C 1.621 177.912 176.300 -0.014 0.000 1.074 39 R CA 1.373 57.466 56.100 -0.012 0.000 0.991 39 R CB -0.048 30.247 30.300 -0.008 0.000 0.883 39 R HN 0.502 nan 8.270 nan 0.000 0.457 40 S N -0.149 115.539 115.700 -0.020 0.000 2.492 40 S HA 0.238 4.707 4.470 -0.002 0.000 0.218 40 S C 0.324 174.913 174.600 -0.019 0.000 1.016 40 S CA 0.082 58.270 58.200 -0.019 0.000 0.916 40 S CB 0.791 63.976 63.200 -0.025 0.000 0.791 40 S HN 0.414 nan 8.310 nan 0.000 0.513 41 A N 1.141 123.945 122.820 -0.027 0.000 2.566 41 A HA 0.447 4.765 4.320 -0.002 0.000 0.245 41 A C 1.524 179.096 177.584 -0.020 0.000 1.056 41 A CA 0.877 52.896 52.037 -0.030 0.000 0.757 41 A CB -0.750 18.227 19.000 -0.040 0.000 0.979 41 A HN 0.862 nan 8.150 nan 0.000 0.508 42 G N 0.616 109.405 108.800 -0.018 0.000 2.475 42 G HA2 0.119 4.078 3.960 -0.002 0.000 0.209 42 G HA3 0.119 4.078 3.960 -0.002 0.000 0.209 42 G C 0.815 175.713 174.900 -0.003 0.000 1.127 42 G CA 0.689 45.781 45.100 -0.013 0.000 0.681 42 G HN 1.842 nan 8.290 nan 0.000 0.517 43 K N 0.537 120.938 120.400 0.001 0.000 2.344 43 K HA 0.696 5.014 4.320 -0.002 0.000 0.260 43 K C 0.553 177.169 176.600 0.027 0.000 0.988 43 K CA 1.118 57.411 56.287 0.010 0.000 0.909 43 K CB 0.480 32.984 32.500 0.007 0.000 0.968 43 K HN 1.831 nan 8.250 nan 0.000 0.505 44 S N 0.109 115.831 115.700 0.035 0.000 2.513 44 S HA 0.772 5.240 4.470 -0.002 0.000 0.299 44 S C -1.504 173.146 174.600 0.084 0.000 1.087 44 S CA -0.669 57.566 58.200 0.058 0.000 1.012 44 S CB 0.777 64.001 63.200 0.039 0.000 1.044 44 S HN 0.515 nan 8.310 nan 0.000 0.485 45 L N 3.590 124.907 121.223 0.156 0.000 2.401 45 L HA 0.599 4.938 4.340 -0.002 0.000 0.266 45 L C -0.631 176.399 176.870 0.267 0.000 0.991 45 L CA -0.575 54.382 54.840 0.194 0.000 0.818 45 L CB 2.122 44.299 42.059 0.196 0.000 1.321 45 L HN 0.642 nan 8.230 nan 0.000 0.413 46 K N 2.371 122.889 120.400 0.197 0.000 2.368 46 K HA 0.223 4.541 4.320 -0.002 0.000 0.282 46 K C -0.920 175.876 176.600 0.326 0.000 1.035 46 K CA 0.044 56.443 56.287 0.187 0.000 0.973 46 K CB 0.537 33.088 32.500 0.085 0.000 0.957 46 K HN 0.402 nan 8.250 nan 0.000 0.474 47 F N 4.433 124.463 119.950 0.133 0.000 2.325 47 F HA 0.154 4.680 4.527 -0.003 0.000 0.369 47 F C 0.615 176.446 175.800 0.052 0.000 1.095 47 F CA -0.146 57.925 58.000 0.118 0.000 1.082 47 F CB 0.188 39.212 39.000 0.040 0.000 1.289 47 F HN 0.669 nan 8.300 nan 0.000 0.462 48 K N 1.933 122.131 120.400 -0.336 0.000 1.795 48 K HA -0.303 4.015 4.320 -0.002 0.000 0.138 48 K C 0.335 176.891 176.600 -0.073 0.000 1.027 48 K CA 1.918 58.060 56.287 -0.241 0.000 0.303 48 K CB -0.971 31.347 32.500 -0.304 0.000 0.699 48 K HN 0.492 nan 8.250 nan 0.000 0.789 49 D N 1.093 121.472 120.400 -0.034 0.000 2.346 49 D HA 0.014 4.652 4.640 -0.002 0.000 0.206 49 D C 0.477 176.795 176.300 0.030 0.000 1.001 49 D CA 0.536 54.536 54.000 -0.000 0.000 0.871 49 D CB 0.161 40.959 40.800 -0.004 0.000 0.943 49 D HN 0.235 nan 8.370 nan 0.000 0.518 50 Q N 1.265 121.102 119.800 0.062 0.000 2.327 50 Q HA 0.066 4.404 4.340 -0.002 0.000 0.254 50 Q C -0.654 175.391 176.000 0.074 0.000 0.952 50 Q CA -0.193 55.651 55.803 0.068 0.000 0.884 50 Q CB 0.828 29.618 28.738 0.087 0.000 1.224 50 Q HN 0.019 nan 8.270 nan 0.000 0.422 51 D N 4.283 124.709 120.400 0.043 0.000 2.264 51 D HA 0.230 4.869 4.640 -0.002 0.000 0.250 51 D C -0.319 175.988 176.300 0.012 0.000 1.113 51 D CA 0.049 54.074 54.000 0.042 0.000 0.871 51 D CB 0.956 41.772 40.800 0.026 0.000 1.167 51 D HN 0.379 nan 8.370 nan 0.000 0.447 52 I N 1.880 122.462 120.570 0.020 0.000 2.436 52 I HA 0.113 4.282 4.170 -0.002 0.000 0.289 52 I C 0.373 176.491 176.117 0.002 0.000 1.010 52 I CA -0.516 60.739 61.300 -0.074 0.000 1.098 52 I CB 1.620 39.414 38.000 -0.343 0.000 1.266 52 I HN 0.070 nan 8.210 nan 0.000 0.434 53 T N 6.778 121.312 114.554 -0.032 0.000 2.780 53 T HA 0.476 4.824 4.350 -0.002 0.000 0.294 53 T C 0.625 175.325 174.700 -0.001 0.000 0.949 53 T CA -0.312 61.785 62.100 -0.006 0.000 1.074 53 T CB 0.589 69.442 68.868 -0.025 0.000 0.910 53 T HN 0.259 nan 8.240 nan 0.000 0.501 54 I N 3.543 124.136 120.570 0.038 0.000 2.598 54 I HA 0.070 4.239 4.170 -0.002 0.000 0.284 54 I C 0.946 177.046 176.117 -0.027 0.000 1.140 54 I CA 0.190 61.509 61.300 0.032 0.000 1.420 54 I CB 0.292 38.312 38.000 0.034 0.000 1.387 54 I HN 0.589 nan 8.210 nan 0.000 0.553 55 E N 5.260 125.424 120.200 -0.060 0.000 2.248 55 E HA 0.248 4.596 4.350 -0.002 0.000 0.272 55 E C -0.443 176.084 176.600 -0.121 0.000 1.008 55 E CA -0.796 55.544 56.400 -0.100 0.000 0.856 55 E CB 1.291 30.906 29.700 -0.142 0.000 1.120 55 E HN 0.503 nan 8.360 nan 0.000 0.397 56 E N 0.833 120.959 120.200 -0.123 0.000 2.373 56 E HA 0.046 4.394 4.350 -0.002 0.000 0.267 56 E C -0.783 175.679 176.600 -0.229 0.000 1.032 56 E CA -0.212 56.104 56.400 -0.139 0.000 0.889 56 E CB 0.697 30.339 29.700 -0.098 0.000 0.984 56 E HN 0.313 nan 8.360 nan 0.000 0.425 57 T N 4.098 118.481 114.554 -0.285 0.000 2.750 57 T HA 0.115 4.464 4.350 -0.002 0.000 0.286 57 T C 0.161 174.524 174.700 -0.563 0.000 0.911 57 T CA -0.023 61.773 62.100 -0.507 0.000 1.130 57 T CB 0.080 68.618 68.868 -0.550 0.000 0.873 57 T HN 0.542 nan 8.240 nan 0.000 0.536 58 T N -0.008 114.282 114.554 -0.440 0.000 2.883 58 T HA 0.484 4.832 4.350 -0.002 0.000 0.284 58 T C 1.143 175.884 174.700 0.068 0.000 1.041 58 T CA -0.863 61.155 62.100 -0.137 0.000 1.007 58 T CB 1.733 70.556 68.868 -0.076 0.000 1.220 58 T HN 0.294 nan 8.240 nan 0.000 0.552 59 E N 0.281 120.574 120.200 0.155 0.000 2.085 59 E HA -0.081 4.267 4.350 -0.002 0.000 0.194 59 E C 1.659 178.359 176.600 0.166 0.000 0.994 59 E CA 2.059 58.494 56.400 0.059 0.000 0.801 59 E CB -0.235 29.374 29.700 -0.151 0.000 0.743 59 E HN 0.848 nan 8.360 nan 0.000 0.453 60 T N -2.947 111.656 114.554 0.082 0.000 3.214 60 T HA 0.493 4.842 4.350 -0.002 0.000 0.264 60 T C 1.228 175.926 174.700 -0.003 0.000 1.012 60 T CA 0.173 62.323 62.100 0.083 0.000 0.901 60 T CB 0.823 69.719 68.868 0.046 0.000 1.070 60 T HN 0.141 nan 8.240 nan 0.000 0.561 61 A N 0.824 123.569 122.820 -0.124 0.000 2.066 61 A HA 0.290 4.609 4.320 -0.002 0.000 0.218 61 A C 1.187 178.531 177.584 -0.400 0.000 1.157 61 A CA 0.446 52.259 52.037 -0.372 0.000 0.670 61 A CB -0.768 17.829 19.000 -0.671 0.000 0.804 61 A HN 0.598 nan 8.150 nan 0.000 0.453 62 F N 0.155 120.122 119.950 0.028 0.000 2.664 62 F HA 0.272 4.797 4.527 -0.002 0.000 0.301 62 F C 0.641 176.468 175.800 0.044 0.000 1.126 62 F CA -0.274 57.754 58.000 0.047 0.000 1.373 62 F CB -0.047 39.020 39.000 0.111 0.000 1.042 62 F HN 0.077 nan 8.300 nan 0.000 0.535 63 E N 0.320 120.600 120.200 0.133 0.000 2.257 63 E HA 0.412 4.760 4.350 -0.002 0.000 0.278 63 E C 1.086 177.723 176.600 0.061 0.000 1.049 63 E CA 0.740 57.198 56.400 0.097 0.000 0.876 63 E CB 0.420 30.159 29.700 0.065 0.000 1.035 63 E HN 0.397 nan 8.360 nan 0.000 0.419 64 G N 2.733 111.574 108.800 0.069 0.000 2.176 64 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.253 64 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.253 64 G C 0.112 175.046 174.900 0.057 0.000 0.979 64 G CA 0.119 45.249 45.100 0.051 0.000 0.641 64 G HN 0.505 nan 8.290 nan 0.000 0.530 65 V N 1.532 121.497 119.914 0.085 0.000 2.530 65 V HA 0.316 4.435 4.120 -0.002 0.000 0.282 65 V C 1.176 177.321 176.094 0.085 0.000 1.048 65 V CA 0.312 62.666 62.300 0.090 0.000 0.997 65 V CB 1.509 33.425 31.823 0.156 0.000 0.987 65 V HN 0.245 nan 8.190 nan 0.000 0.477 66 D N 3.143 123.577 120.400 0.057 0.000 2.214 66 D HA 0.195 4.834 4.640 -0.002 0.000 0.217 66 D C 0.423 176.685 176.300 -0.063 0.000 0.973 66 D CA 1.282 55.288 54.000 0.010 0.000 0.880 66 D CB 0.461 41.281 40.800 0.034 0.000 1.031 66 D HN 0.431 nan 8.370 nan 0.000 0.468 67 I N 0.496 121.018 120.570 -0.079 0.000 2.465 67 I HA 0.487 4.655 4.170 -0.002 0.000 0.291 67 I C -0.710 175.422 176.117 0.024 0.000 1.014 67 I CA -0.961 60.292 61.300 -0.078 0.000 1.093 67 I CB 2.321 40.217 38.000 -0.174 0.000 1.267 67 I HN -0.175 nan 8.210 nan 0.000 0.431 68 A N 7.417 130.288 122.820 0.085 0.000 2.319 68 A HA 0.765 5.084 4.320 -0.002 0.000 0.310 68 A C -0.835 176.861 177.584 0.188 0.000 1.152 68 A CA -0.489 51.648 52.037 0.167 0.000 0.783 68 A CB 0.801 20.008 19.000 0.345 0.000 1.184 68 A HN 0.696 nan 8.150 nan 0.000 0.474 69 L N 2.836 124.127 121.223 0.112 0.000 2.255 69 L HA 0.393 4.732 4.340 -0.002 0.000 0.289 69 L C -1.084 175.862 176.870 0.128 0.000 1.046 69 L CA -0.253 54.665 54.840 0.131 0.000 0.816 69 L CB 0.482 42.584 42.059 0.072 0.000 1.197 69 L HN 0.626 nan 8.230 nan 0.000 0.427 70 F N 1.728 121.714 119.950 0.060 0.000 2.424 70 F HA 0.199 4.725 4.527 -0.002 0.000 0.356 70 F C 0.985 176.825 175.800 0.067 0.000 1.110 70 F CA 0.209 58.259 58.000 0.083 0.000 1.161 70 F CB 1.581 40.641 39.000 0.100 0.000 1.115 70 F HN 0.333 nan 8.300 nan 0.000 0.507 71 S N 2.702 118.494 115.700 0.153 0.000 2.526 71 S HA 0.578 5.047 4.470 -0.002 0.000 0.220 71 S C 0.162 174.815 174.600 0.089 0.000 1.159 71 S CA 0.004 58.273 58.200 0.116 0.000 1.196 71 S CB 0.005 63.243 63.200 0.063 0.000 1.225 71 S HN 0.712 nan 8.310 nan 0.000 0.432 72 A N 0.791 123.694 122.820 0.138 0.000 2.605 72 A HA 0.727 5.046 4.320 -0.002 0.000 0.292 72 A C 0.725 178.379 177.584 0.117 0.000 1.055 72 A CA 0.004 52.104 52.037 0.105 0.000 0.969 72 A CB -0.227 18.823 19.000 0.084 0.000 1.236 72 A HN 1.391 nan 8.150 nan 0.000 0.534 73 G N -0.160 108.707 108.800 0.111 0.000 2.907 73 G HA2 0.088 4.047 3.960 -0.002 0.000 0.686 73 G HA3 0.088 4.047 3.960 -0.002 0.000 0.686 73 G C 0.622 175.567 174.900 0.075 0.000 1.115 73 G CA 0.153 45.301 45.100 0.080 0.000 0.760 73 G HN 1.307 nan 8.290 nan 0.000 0.620 74 S N 0.829 116.551 115.700 0.037 0.000 2.400 74 S HA -0.143 4.326 4.470 -0.002 0.000 0.232 74 S C 2.565 177.073 174.600 -0.152 0.000 1.025 74 S CA 2.151 60.346 58.200 -0.008 0.000 0.993 74 S CB -0.237 62.991 63.200 0.047 0.000 0.808 74 S HN 1.859 nan 8.310 nan 0.000 0.478 75 S N 1.553 117.199 115.700 -0.089 0.000 2.365 75 S HA -0.160 4.309 4.470 -0.002 0.000 0.225 75 S C 1.941 176.495 174.600 -0.078 0.000 1.039 75 S CA 2.068 60.199 58.200 -0.115 0.000 1.033 75 S CB -1.143 62.038 63.200 -0.032 0.000 0.887 75 S HN 0.717 nan 8.310 nan 0.000 0.447 76 T N 0.871 115.465 114.554 0.067 0.000 2.904 76 T HA 0.047 4.395 4.350 -0.002 0.000 0.267 76 T C 2.073 176.971 174.700 0.330 0.000 1.059 76 T CA 1.287 63.543 62.100 0.260 0.000 1.137 76 T CB -0.295 68.758 68.868 0.309 0.000 0.879 76 T HN 0.376 nan 8.240 nan 0.000 0.467 77 S N 1.332 117.125 115.700 0.156 0.000 2.387 77 S HA 0.082 4.551 4.470 -0.002 0.000 0.226 77 S C 2.571 177.078 174.600 -0.154 0.000 1.026 77 S CA 0.754 58.952 58.200 -0.003 0.000 0.972 77 S CB -0.388 62.834 63.200 0.036 0.000 0.814 77 S HN 0.565 nan 8.310 nan 0.000 0.477 78 A N 1.613 124.118 122.820 -0.524 0.000 1.978 78 A HA -0.080 4.239 4.320 -0.002 0.000 0.220 78 A C 2.178 179.577 177.584 -0.308 0.000 1.170 78 A CA 2.122 53.664 52.037 -0.825 0.000 0.636 78 A CB -0.872 17.309 19.000 -1.366 0.000 0.810 78 A HN 0.531 nan 8.150 nan 0.000 0.448 79 K N -1.688 118.586 120.400 -0.209 0.000 2.067 79 K HA 0.079 4.398 4.320 -0.002 0.000 0.203 79 K C 1.826 178.336 176.600 -0.151 0.000 1.048 79 K CA 1.364 57.511 56.287 -0.233 0.000 0.954 79 K CB -0.816 31.429 32.500 -0.426 0.000 0.737 79 K HN 0.586 nan 8.250 nan 0.000 0.444 80 Y N -0.106 120.319 120.300 0.209 0.000 2.479 80 Y HA 0.369 4.918 4.550 -0.003 0.000 0.283 80 Y C 2.896 178.825 175.900 0.049 0.000 1.109 80 Y CA -0.021 58.264 58.100 0.309 0.000 1.239 80 Y CB -0.077 38.708 38.460 0.542 0.000 1.108 80 Y HN 0.246 nan 8.280 nan 0.000 0.548 81 A N 1.007 123.760 122.820 -0.113 0.000 1.917 81 A HA -0.164 4.154 4.320 -0.002 0.000 0.219 81 A C -0.186 177.238 177.584 -0.267 0.000 1.182 81 A CA 1.811 53.570 52.037 -0.463 0.000 0.633 81 A CB -1.777 16.856 19.000 -0.611 0.000 0.819 81 A HN 0.263 nan 8.150 nan 0.000 0.448 82 P HA -0.174 nan 4.420 nan 0.000 0.216 82 P C 0.883 178.032 177.300 -0.251 0.000 1.153 82 P CA 1.355 64.329 63.100 -0.210 0.000 0.858 82 P CB -0.217 31.340 31.700 -0.239 0.000 0.789 83 Y N -0.566 119.695 120.300 -0.064 0.000 2.242 83 Y HA -0.073 4.475 4.550 -0.003 0.000 0.291 83 Y C 2.567 178.425 175.900 -0.069 0.000 1.137 83 Y CA 1.056 59.157 58.100 0.001 0.000 1.181 83 Y CB -1.310 37.236 38.460 0.143 0.000 0.989 83 Y HN -0.098 nan 8.280 nan 0.000 0.527 84 A N -0.065 122.641 122.820 -0.189 0.000 1.858 84 A HA -0.165 4.153 4.320 -0.002 0.000 0.216 84 A C 2.383 179.887 177.584 -0.133 0.000 1.190 84 A CA 2.099 53.902 52.037 -0.390 0.000 0.617 84 A CB -1.266 17.274 19.000 -0.766 0.000 0.827 84 A HN 0.211 nan 8.150 nan 0.000 0.443 85 V N 0.507 120.325 119.914 -0.160 0.000 2.282 85 V HA -0.294 3.825 4.120 -0.002 0.000 0.249 85 V C 3.189 179.245 176.094 -0.063 0.000 1.057 85 V CA 2.988 65.220 62.300 -0.114 0.000 1.032 85 V CB -1.416 30.313 31.823 -0.156 0.000 0.645 85 V HN 0.773 nan 8.190 nan 0.000 0.447 86 K N 0.255 120.615 120.400 -0.067 0.000 2.063 86 K HA -0.086 4.232 4.320 -0.002 0.000 0.208 86 K C 2.139 178.753 176.600 0.024 0.000 1.048 86 K CA 1.886 58.154 56.287 -0.031 0.000 0.928 86 K CB -1.337 31.132 32.500 -0.053 0.000 0.713 86 K HN 0.664 nan 8.250 nan 0.000 0.442 87 A N -0.579 122.280 122.820 0.064 0.000 2.248 87 A HA 0.398 4.716 4.320 -0.002 0.000 0.210 87 A C 1.977 179.606 177.584 0.075 0.000 1.174 87 A CA 1.269 53.367 52.037 0.102 0.000 0.750 87 A CB -0.884 18.229 19.000 0.187 0.000 0.780 87 A HN 1.785 nan 8.150 nan 0.000 0.478 88 G N -1.736 107.089 108.800 0.041 0.000 2.142 88 G HA2 -0.143 3.815 3.960 -0.002 0.000 0.225 88 G HA3 -0.143 3.815 3.960 -0.002 0.000 0.225 88 G C 0.008 174.929 174.900 0.034 0.000 1.015 88 G CA 0.013 45.133 45.100 0.033 0.000 0.716 88 G HN 0.815 nan 8.290 nan 0.000 0.508 89 V N -0.020 119.909 119.914 0.025 0.000 2.743 89 V HA 0.628 4.746 4.120 -0.002 0.000 0.301 89 V C 0.945 177.027 176.094 -0.019 0.000 1.057 89 V CA -0.866 61.446 62.300 0.020 0.000 1.006 89 V CB 1.966 33.820 31.823 0.051 0.000 1.024 89 V HN 0.211 nan 8.190 nan 0.000 0.473 90 V N 4.112 124.002 119.914 -0.040 0.000 2.407 90 V HA 0.339 4.458 4.120 -0.002 0.000 0.278 90 V C -0.079 175.957 176.094 -0.097 0.000 1.037 90 V CA -0.318 61.924 62.300 -0.096 0.000 0.900 90 V CB 1.601 33.333 31.823 -0.153 0.000 0.983 90 V HN 0.612 nan 8.190 nan 0.000 0.459 91 V N 6.059 125.895 119.914 -0.130 0.000 2.398 91 V HA 0.401 4.520 4.120 -0.002 0.000 0.286 91 V C -0.135 175.895 176.094 -0.107 0.000 1.026 91 V CA -0.568 61.684 62.300 -0.081 0.000 0.868 91 V CB 1.950 33.651 31.823 -0.204 0.000 0.982 91 V HN 0.596 nan 8.190 nan 0.000 0.443 92 V N 3.788 123.693 119.914 -0.014 0.000 2.311 92 V HA 0.326 4.445 4.120 -0.002 0.000 0.275 92 V C -0.316 175.817 176.094 0.065 0.000 1.022 92 V CA -0.469 61.817 62.300 -0.022 0.000 0.830 92 V CB 1.351 33.153 31.823 -0.034 0.000 1.012 92 V HN 0.901 nan 8.190 nan 0.000 0.452 93 D N 3.802 124.221 120.400 0.033 0.000 2.274 93 D HA 0.198 4.837 4.640 -0.002 0.000 0.239 93 D C 0.293 176.664 176.300 0.117 0.000 1.104 93 D CA -0.157 53.906 54.000 0.106 0.000 0.840 93 D CB 1.073 41.931 40.800 0.097 0.000 1.100 93 D HN 0.510 nan 8.370 nan 0.000 0.477 94 N N 2.615 121.404 118.700 0.148 0.000 2.671 94 N HA 0.166 4.904 4.740 -0.002 0.000 0.303 94 N C -1.092 174.487 175.510 0.116 0.000 1.351 94 N CA -0.304 52.811 53.050 0.110 0.000 0.991 94 N CB 0.190 38.735 38.487 0.097 0.000 1.307 94 N HN 0.409 nan 8.380 nan 0.000 0.512 95 T N -3.996 110.635 114.554 0.128 0.000 2.838 95 T HA 0.320 4.668 4.350 -0.002 0.000 0.292 95 T C 0.881 175.635 174.700 0.090 0.000 1.113 95 T CA -0.329 61.836 62.100 0.108 0.000 1.008 95 T CB 0.869 69.810 68.868 0.122 0.000 1.259 95 T HN 0.022 nan 8.240 nan 0.000 0.520 96 S N -0.714 115.018 115.700 0.054 0.000 2.558 96 S HA 0.042 4.510 4.470 -0.002 0.000 0.217 96 S C 1.496 176.074 174.600 -0.036 0.000 0.975 96 S CA -0.216 57.990 58.200 0.009 0.000 0.912 96 S CB -0.935 62.247 63.200 -0.030 0.000 0.776 96 S HN 0.659 nan 8.310 nan 0.000 0.526 97 Y N 2.059 122.252 120.300 -0.178 0.000 2.128 97 Y HA -0.017 4.532 4.550 -0.002 0.000 0.284 97 Y C 1.107 176.735 175.900 -0.453 0.000 1.154 97 Y CA 1.494 59.359 58.100 -0.392 0.000 1.149 97 Y CB -0.314 37.777 38.460 -0.614 0.000 0.976 97 Y HN 0.360 nan 8.280 nan 0.000 0.505 98 F N -0.672 119.279 119.950 0.000 0.000 2.660 98 F HA 0.217 4.743 4.527 -0.002 0.000 0.302 98 F C 1.744 177.498 175.800 -0.077 0.000 1.103 98 F CA -0.125 57.836 58.000 -0.066 0.000 1.340 98 F CB -0.033 38.964 39.000 -0.006 0.000 1.048 98 F HN -0.153 nan 8.300 nan 0.000 0.551 99 R N -0.065 120.455 120.500 0.034 0.000 2.189 99 R HA -0.021 4.318 4.340 -0.002 0.000 0.218 99 R C 0.786 177.087 176.300 0.002 0.000 1.074 99 R CA 0.785 56.900 56.100 0.025 0.000 0.991 99 R CB -0.049 30.258 30.300 0.013 0.000 0.883 99 R HN 0.254 nan 8.270 nan 0.000 0.457 100 Q N 0.398 120.180 119.800 -0.029 0.000 2.182 100 Q HA 0.139 4.478 4.340 -0.002 0.000 0.270 100 Q C -0.710 175.276 176.000 -0.023 0.000 0.861 100 Q CA -0.149 55.639 55.803 -0.024 0.000 1.098 100 Q CB 0.480 29.201 28.738 -0.027 0.000 1.188 100 Q HN 0.103 nan 8.270 nan 0.000 0.464 101 N N 1.937 120.638 118.700 0.001 0.000 2.414 101 N HA 0.149 4.888 4.740 -0.002 0.000 0.256 101 N C -1.994 173.526 175.510 0.016 0.000 1.029 101 N CA -1.675 51.385 53.050 0.018 0.000 0.948 101 N CB 1.718 40.253 38.487 0.080 0.000 1.102 101 N HN -0.137 nan 8.380 nan 0.000 0.496 102 P HA -0.026 nan 4.420 nan 0.000 0.223 102 P C -0.063 177.239 177.300 0.004 0.000 1.144 102 P CA 0.997 64.100 63.100 0.004 0.000 0.783 102 P CB 0.376 32.076 31.700 0.000 0.000 0.771 103 D N -1.411 118.991 120.400 0.004 0.000 2.339 103 D HA 0.051 4.690 4.640 -0.002 0.000 0.217 103 D C 0.084 176.378 176.300 -0.011 0.000 1.050 103 D CA 0.419 54.416 54.000 -0.005 0.000 0.856 103 D CB 0.389 41.182 40.800 -0.012 0.000 0.922 103 D HN 0.056 nan 8.370 nan 0.000 0.518 104 V N 2.631 122.544 119.914 -0.002 0.000 2.376 104 V HA 0.259 4.378 4.120 -0.002 0.000 0.287 104 V C -2.308 173.783 176.094 -0.005 0.000 1.015 104 V CA -1.878 60.413 62.300 -0.015 0.000 0.834 104 V CB 1.990 33.811 31.823 -0.004 0.000 1.001 104 V HN -0.173 nan 8.190 nan 0.000 0.428 105 P HA 0.188 nan 4.420 nan 0.000 0.268 105 P C -0.790 176.493 177.300 -0.028 0.000 1.205 105 P CA -0.188 62.901 63.100 -0.019 0.000 0.771 105 P CB 0.649 32.337 31.700 -0.020 0.000 0.858 106 L N 4.858 126.062 121.223 -0.031 0.000 2.345 106 L HA 0.443 4.782 4.340 -0.002 0.000 0.274 106 L C -1.291 175.550 176.870 -0.047 0.000 0.999 106 L CA -0.374 54.450 54.840 -0.026 0.000 0.849 106 L CB 1.243 43.297 42.059 -0.009 0.000 1.220 106 L HN 0.037 nan 8.230 nan 0.000 0.422 107 V N 5.330 125.210 119.914 -0.057 0.000 2.531 107 V HA 0.529 4.648 4.120 -0.002 0.000 0.301 107 V C -0.604 175.444 176.094 -0.076 0.000 1.034 107 V CA -0.725 61.526 62.300 -0.082 0.000 0.865 107 V CB 2.130 33.892 31.823 -0.101 0.000 0.995 107 V HN 0.360 nan 8.190 nan 0.000 0.424 108 V N 7.053 126.925 119.914 -0.069 0.000 2.313 108 V HA 0.280 4.398 4.120 -0.002 0.000 0.278 108 V C -1.624 174.428 176.094 -0.069 0.000 1.017 108 V CA -1.547 60.718 62.300 -0.059 0.000 0.823 108 V CB 1.639 33.455 31.823 -0.012 0.000 1.010 108 V HN 0.690 nan 8.190 nan 0.000 0.443 109 P HA -0.161 nan 4.420 nan 0.000 0.218 109 P C 1.101 178.361 177.300 -0.068 0.000 1.146 109 P CA 1.173 64.210 63.100 -0.105 0.000 0.820 109 P CB 0.410 32.018 31.700 -0.153 0.000 0.778 110 E N -1.724 118.452 120.200 -0.040 0.000 2.427 110 E HA -0.025 4.324 4.350 -0.002 0.000 0.196 110 E C 1.583 178.262 176.600 0.131 0.000 1.028 110 E CA 0.465 56.850 56.400 -0.025 0.000 0.864 110 E CB -0.226 29.445 29.700 -0.049 0.000 0.813 110 E HN 0.129 nan 8.360 nan 0.000 0.514 111 V N 0.937 120.915 119.914 0.108 0.000 2.840 111 V HA 0.036 4.155 4.120 -0.002 0.000 0.234 111 V C 0.527 176.646 176.094 0.042 0.000 1.159 111 V CA 0.810 63.189 62.300 0.131 0.000 1.194 111 V CB 0.110 31.990 31.823 0.095 0.000 0.971 111 V HN 0.333 nan 8.190 nan 0.000 0.494 112 N N 0.442 119.097 118.700 -0.076 0.000 2.610 112 N HA 0.305 5.044 4.740 -0.002 0.000 0.307 112 N C 0.704 175.976 175.510 -0.397 0.000 1.813 112 N CA 0.454 53.316 53.050 -0.313 0.000 0.901 112 N CB 0.710 39.016 38.487 -0.303 0.000 1.354 112 N HN 0.235 nan 8.380 nan 0.000 0.491 113 A N 1.346 124.049 122.820 -0.195 0.000 1.948 113 A HA -0.285 4.033 4.320 -0.002 0.000 0.220 113 A C 1.966 179.475 177.584 -0.125 0.000 1.177 113 A CA 1.780 53.740 52.037 -0.128 0.000 0.636 113 A CB -1.327 17.643 19.000 -0.051 0.000 0.815 113 A HN 0.765 nan 8.150 nan 0.000 0.449 114 H N -1.466 117.602 119.070 -0.003 0.000 2.457 114 H HA 0.003 4.558 4.556 -0.003 0.000 0.297 114 H C 1.956 177.285 175.328 0.002 0.000 1.092 114 H CA 1.297 57.345 56.048 -0.001 0.000 1.309 114 H CB -0.582 29.179 29.762 -0.001 0.000 1.382 114 H HN 0.431 nan 8.280 nan 0.000 0.535 115 A N 1.800 124.468 122.820 -0.253 0.000 2.121 115 A HA 0.015 4.333 4.320 -0.002 0.000 0.218 115 A C 2.673 180.248 177.584 -0.016 0.000 1.154 115 A CA 0.642 52.628 52.037 -0.084 0.000 0.679 115 A CB -0.697 18.193 19.000 -0.182 0.000 0.795 115 A HN 0.391 nan 8.150 nan 0.000 0.458 116 L N -0.512 120.698 121.223 -0.023 0.000 2.141 116 L HA -0.165 4.173 4.340 -0.002 0.000 0.209 116 L C 1.811 178.747 176.870 0.111 0.000 1.094 116 L CA 1.063 55.921 54.840 0.031 0.000 0.763 116 L CB -0.624 41.432 42.059 -0.005 0.000 0.908 116 L HN 0.283 nan 8.230 nan 0.000 0.437 117 D N 0.940 121.383 120.400 0.072 0.000 2.158 117 D HA -0.181 4.458 4.640 -0.002 0.000 0.197 117 D C 1.678 177.982 176.300 0.006 0.000 0.995 117 D CA 1.595 55.626 54.000 0.052 0.000 0.846 117 D CB -0.021 40.805 40.800 0.043 0.000 0.941 117 D HN 0.328 nan 8.370 nan 0.000 0.456 118 A N 0.957 123.786 122.820 0.016 0.000 2.579 118 A HA 0.109 4.427 4.320 -0.002 0.000 0.273 118 A C 0.066 177.633 177.584 -0.028 0.000 1.363 118 A CA -0.398 51.625 52.037 -0.024 0.000 0.953 118 A CB -1.215 17.784 19.000 -0.002 0.000 1.034 118 A HN 0.346 nan 8.150 nan 0.000 0.536 119 H N -1.445 117.603 119.070 -0.038 0.000 2.652 119 H HA 0.393 4.947 4.556 -0.003 0.000 0.349 119 H C -0.178 175.112 175.328 -0.063 0.000 1.099 119 H CA -0.670 55.344 56.048 -0.057 0.000 1.417 119 H CB 0.549 30.271 29.762 -0.066 0.000 1.457 119 H HN 0.083 nan 8.280 nan 0.000 0.568 120 N N 2.535 121.259 118.700 0.040 0.000 2.458 120 N HA 0.174 4.913 4.740 -0.002 0.000 0.274 120 N C 0.647 176.178 175.510 0.036 0.000 1.242 120 N CA 0.543 53.578 53.050 -0.026 0.000 0.904 120 N CB 1.100 39.555 38.487 -0.053 0.000 1.206 120 N HN 1.042 nan 8.380 nan 0.000 0.510 121 G N 0.584 109.549 108.800 0.275 0.000 2.213 121 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.226 121 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.226 121 G C -0.032 174.810 174.900 -0.096 0.000 0.992 121 G CA -0.345 44.817 45.100 0.103 0.000 0.632 121 G HN 0.325 nan 8.290 nan 0.000 0.511 122 I N 0.838 121.324 120.570 -0.140 0.000 2.478 122 I HA 0.609 4.777 4.170 -0.002 0.000 0.287 122 I C -0.723 175.270 176.117 -0.206 0.000 1.042 122 I CA -1.070 60.062 61.300 -0.281 0.000 1.067 122 I CB 1.816 39.501 38.000 -0.525 0.000 1.233 122 I HN -0.058 nan 8.210 nan 0.000 0.431 123 I N 5.056 125.507 120.570 -0.199 0.000 2.509 123 I HA 0.606 4.774 4.170 -0.002 0.000 0.293 123 I C 0.119 176.182 176.117 -0.090 0.000 1.020 123 I CA -0.297 60.920 61.300 -0.138 0.000 1.088 123 I CB 2.106 40.004 38.000 -0.170 0.000 1.267 123 I HN 0.615 nan 8.210 nan 0.000 0.430 124 A N 4.634 127.428 122.820 -0.043 0.000 2.260 124 A HA 0.494 4.813 4.320 -0.002 0.000 0.314 124 A C -0.321 177.261 177.584 -0.004 0.000 1.257 124 A CA -0.489 51.553 52.037 0.009 0.000 0.871 124 A CB 0.687 19.721 19.000 0.057 0.000 1.166 124 A HN 0.872 nan 8.150 nan 0.000 0.522 125 C N 5.612 124.916 119.300 0.007 0.000 2.566 125 C HA 0.535 4.993 4.460 -0.002 0.000 0.393 125 C C -2.101 172.898 174.990 0.015 0.000 1.309 125 C CA -1.624 57.392 59.018 -0.003 0.000 1.801 125 C CB -0.378 27.363 27.740 0.002 0.000 2.493 125 C HN 0.704 nan 8.230 nan 0.000 0.575 126 P HA 0.061 nan 4.420 nan 0.000 0.272 126 P C -0.269 177.048 177.300 0.028 0.000 1.240 126 P CA -0.077 63.032 63.100 0.016 0.000 0.791 126 P CB 0.356 32.060 31.700 0.007 0.000 0.978 127 N N 0.831 119.552 118.700 0.036 0.000 2.357 127 N HA -0.102 4.636 4.740 -0.002 0.000 0.257 127 N C 1.279 176.822 175.510 0.055 0.000 1.250 127 N CA 0.027 53.107 53.050 0.050 0.000 0.862 127 N CB 0.413 38.932 38.487 0.053 0.000 1.066 127 N HN 0.547 nan 8.380 nan 0.000 0.468 128 C N 2.414 121.755 119.300 0.067 0.000 2.393 128 C HA -0.130 4.329 4.460 -0.002 0.000 0.276 128 C C 2.708 177.755 174.990 0.094 0.000 1.215 128 C CA 1.089 60.144 59.018 0.062 0.000 1.743 128 C CB -1.430 26.327 27.740 0.029 0.000 2.044 128 C HN 0.760 nan 8.230 nan 0.000 0.464 129 S N 1.176 116.968 115.700 0.153 0.000 2.370 129 S HA -0.166 4.303 4.470 -0.002 0.000 0.226 129 S C 1.880 176.525 174.600 0.075 0.000 1.033 129 S CA 2.227 60.511 58.200 0.141 0.000 1.011 129 S CB -0.888 62.380 63.200 0.114 0.000 0.852 129 S HN 0.820 nan 8.310 nan 0.000 0.457 130 T N 2.646 117.236 114.554 0.060 0.000 2.777 130 T HA 0.087 4.436 4.350 -0.002 0.000 0.266 130 T C 1.779 176.497 174.700 0.031 0.000 1.040 130 T CA 0.956 63.079 62.100 0.038 0.000 1.141 130 T CB -0.447 68.440 68.868 0.032 0.000 0.868 130 T HN 0.297 nan 8.240 nan 0.000 0.444 131 I N 2.002 122.592 120.570 0.033 0.000 2.113 131 I HA -0.338 3.831 4.170 -0.002 0.000 0.242 131 I C 2.986 179.123 176.117 0.034 0.000 1.064 131 I CA 1.859 63.176 61.300 0.028 0.000 1.320 131 I CB -0.572 37.442 38.000 0.024 0.000 1.028 131 I HN 0.437 nan 8.210 nan 0.000 0.406 132 Q N 0.612 120.433 119.800 0.036 0.000 2.172 132 Q HA -0.218 4.120 4.340 -0.002 0.000 0.200 132 Q C 2.243 178.255 176.000 0.020 0.000 0.964 132 Q CA 1.391 57.213 55.803 0.031 0.000 0.855 132 Q CB -0.363 28.392 28.738 0.028 0.000 0.918 132 Q HN 0.536 nan 8.270 nan 0.000 0.444 133 M N -0.122 119.488 119.600 0.017 0.000 2.175 133 M HA -0.091 4.388 4.480 -0.002 0.000 0.264 133 M C 1.811 178.108 176.300 -0.006 0.000 1.063 133 M CA 1.166 56.469 55.300 0.006 0.000 1.119 133 M CB 0.126 32.733 32.600 0.013 0.000 1.377 133 M HN 0.278 nan 8.290 nan 0.000 0.415 134 M N -0.645 118.956 119.600 0.002 0.000 2.132 134 M HA -0.128 4.350 4.480 -0.002 0.000 0.263 134 M C 2.134 178.427 176.300 -0.013 0.000 1.065 134 M CA 1.267 56.562 55.300 -0.008 0.000 1.122 134 M CB -1.324 31.283 32.600 0.011 0.000 1.365 134 M HN 0.166 nan 8.290 nan 0.000 0.411 135 V N 0.695 120.635 119.914 0.043 0.000 2.287 135 V HA -0.248 3.870 4.120 -0.002 0.000 0.248 135 V C 2.714 178.807 176.094 -0.002 0.000 1.053 135 V CA 1.963 64.336 62.300 0.122 0.000 1.027 135 V CB -1.375 30.541 31.823 0.154 0.000 0.646 135 V HN 0.494 nan 8.190 nan 0.000 0.447 136 A N -0.766 122.044 122.820 -0.016 0.000 1.930 136 A HA -0.067 4.251 4.320 -0.002 0.000 0.217 136 A C 2.174 179.693 177.584 -0.108 0.000 1.175 136 A CA 1.580 53.596 52.037 -0.036 0.000 0.627 136 A CB -0.346 18.653 19.000 -0.001 0.000 0.815 136 A HN 0.515 nan 8.150 nan 0.000 0.443 137 L N -1.516 119.635 121.223 -0.121 0.000 2.298 137 L HA -0.013 4.325 4.340 -0.002 0.000 0.209 137 L C 2.458 179.213 176.870 -0.191 0.000 1.084 137 L CA 0.923 55.693 54.840 -0.117 0.000 0.816 137 L CB -0.347 41.670 42.059 -0.069 0.000 0.967 137 L HN 0.381 nan 8.230 nan 0.000 0.460 138 E N 1.495 121.515 120.200 -0.300 0.000 2.065 138 E HA -0.217 4.132 4.350 -0.002 0.000 0.201 138 E C -0.733 175.598 176.600 -0.449 0.000 1.016 138 E CA 2.069 58.246 56.400 -0.373 0.000 0.818 138 E CB -1.180 28.267 29.700 -0.421 0.000 0.749 138 E HN 0.257 nan 8.360 nan 0.000 0.453 139 P HA -0.103 nan 4.420 nan 0.000 0.222 139 P C 1.355 178.582 177.300 -0.122 0.000 1.147 139 P CA 0.963 63.824 63.100 -0.398 0.000 0.790 139 P CB 0.110 31.591 31.700 -0.366 0.000 0.780 140 V N 0.636 120.520 119.914 -0.050 0.000 2.379 140 V HA -0.114 4.004 4.120 -0.002 0.000 0.243 140 V C 3.015 179.176 176.094 0.112 0.000 1.035 140 V CA 1.502 63.901 62.300 0.165 0.000 1.035 140 V CB -1.060 30.843 31.823 0.133 0.000 0.673 140 V HN 0.045 nan 8.190 nan 0.000 0.457 141 R N 0.152 120.650 120.500 -0.004 0.000 2.094 141 R HA -0.262 4.077 4.340 -0.002 0.000 0.239 141 R C 2.388 178.656 176.300 -0.054 0.000 1.137 141 R CA 2.281 58.373 56.100 -0.014 0.000 0.943 141 R CB -0.373 29.904 30.300 -0.039 0.000 0.850 141 R HN 0.560 nan 8.270 nan 0.000 0.433 142 Q N -0.119 119.621 119.800 -0.099 0.000 2.156 142 Q HA -0.244 4.094 4.340 -0.002 0.000 0.211 142 Q C 2.028 177.894 176.000 -0.224 0.000 0.995 142 Q CA 2.450 58.177 55.803 -0.126 0.000 0.877 142 Q CB 0.002 28.675 28.738 -0.107 0.000 0.920 142 Q HN 0.378 nan 8.270 nan 0.000 0.416 143 K N -1.771 118.398 120.400 -0.384 0.000 2.202 143 K HA 0.002 4.320 4.320 -0.002 0.000 0.201 143 K C 1.047 177.123 176.600 -0.874 0.000 1.051 143 K CA 0.542 56.334 56.287 -0.824 0.000 0.977 143 K CB 0.533 32.111 32.500 -1.537 0.000 0.792 143 K HN 0.285 nan 8.250 nan 0.000 0.469 144 W N 0.827 122.108 121.300 -0.032 0.000 2.534 144 W HA 0.309 4.968 4.660 -0.002 0.000 0.339 144 W C 0.294 176.790 176.519 -0.039 0.000 0.961 144 W CA 0.122 57.447 57.345 -0.033 0.000 1.545 144 W CB 0.226 29.664 29.460 -0.035 0.000 1.104 144 W HN 0.144 nan 8.180 nan 0.000 0.538 145 G N 2.165 111.031 108.800 0.111 0.000 2.829 145 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.628 145 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.628 145 G C -1.473 173.458 174.900 0.052 0.000 1.412 145 G CA -0.723 44.411 45.100 0.056 0.000 0.864 145 G HN 0.093 nan 8.290 nan 0.000 0.544 146 L N 0.418 121.650 121.223 0.015 0.000 2.441 146 L HA 0.440 4.779 4.340 -0.002 0.000 0.270 146 L C 0.710 177.573 176.870 -0.012 0.000 0.973 146 L CA -0.481 54.354 54.840 -0.009 0.000 0.842 146 L CB 1.958 44.006 42.059 -0.019 0.000 1.239 146 L HN 0.860 nan 8.230 nan 0.000 0.406 147 D N 2.423 122.810 120.400 -0.022 0.000 2.414 147 D HA 0.084 4.722 4.640 -0.002 0.000 0.237 147 D C 0.326 176.617 176.300 -0.015 0.000 0.975 147 D CA 0.684 54.676 54.000 -0.014 0.000 0.917 147 D CB 0.616 41.411 40.800 -0.010 0.000 1.061 147 D HN 0.508 nan 8.370 nan 0.000 0.480 148 R N -0.575 119.905 120.500 -0.032 0.000 2.740 148 R HA 0.617 4.955 4.340 -0.002 0.000 0.273 148 R C -1.466 174.809 176.300 -0.042 0.000 0.998 148 R CA -0.845 55.246 56.100 -0.015 0.000 0.900 148 R CB 1.079 31.395 30.300 0.026 0.000 1.223 148 R HN -0.016 nan 8.270 nan 0.000 0.466 149 I N 2.552 123.122 120.570 -0.000 0.000 2.498 149 I HA 0.439 4.607 4.170 -0.002 0.000 0.290 149 I C -0.650 175.523 176.117 0.093 0.000 1.032 149 I CA -0.934 60.374 61.300 0.014 0.000 1.073 149 I CB 2.235 40.238 38.000 0.004 0.000 1.251 149 I HN 0.474 nan 8.210 nan 0.000 0.426 150 I N 6.735 127.411 120.570 0.177 0.000 2.418 150 I HA 0.480 4.648 4.170 -0.002 0.000 0.287 150 I C -0.926 175.310 176.117 0.199 0.000 1.008 150 I CA -0.849 60.575 61.300 0.206 0.000 1.104 150 I CB 2.212 40.371 38.000 0.266 0.000 1.264 150 I HN 0.227 nan 8.210 nan 0.000 0.438 151 V N 5.593 125.599 119.914 0.153 0.000 2.588 151 V HA 0.547 4.665 4.120 -0.002 0.000 0.304 151 V C -0.602 175.578 176.094 0.144 0.000 1.042 151 V CA -0.029 62.359 62.300 0.147 0.000 0.877 151 V CB 2.295 34.180 31.823 0.103 0.000 0.996 151 V HN 0.742 nan 8.190 nan 0.000 0.425 152 S N 4.248 120.057 115.700 0.182 0.000 2.456 152 S HA 0.606 5.075 4.470 -0.002 0.000 0.316 152 S C -0.114 174.616 174.600 0.217 0.000 1.089 152 S CA -0.392 57.904 58.200 0.159 0.000 1.101 152 S CB 1.468 64.766 63.200 0.164 0.000 0.995 152 S HN 1.067 nan 8.310 nan 0.000 0.468 153 T N 0.739 115.347 114.554 0.089 0.000 2.902 153 T HA 0.623 4.971 4.350 -0.002 0.000 0.283 153 T C -0.981 173.734 174.700 0.025 0.000 1.009 153 T CA -0.560 61.609 62.100 0.115 0.000 1.051 153 T CB 0.444 69.316 68.868 0.007 0.000 0.999 153 T HN 0.531 nan 8.240 nan 0.000 0.474 154 Y N 1.317 121.585 120.300 -0.054 0.000 2.749 154 Y HA 0.358 4.907 4.550 -0.003 0.000 0.343 154 Y C 0.563 176.413 175.900 -0.084 0.000 1.015 154 Y CA -1.073 57.022 58.100 -0.008 0.000 1.270 154 Y CB 1.119 39.649 38.460 0.116 0.000 1.097 154 Y HN 0.559 nan 8.280 nan 0.000 0.571 155 Q N 1.999 121.745 119.800 -0.091 0.000 2.256 155 Q HA 0.700 5.039 4.340 -0.002 0.000 0.257 155 Q C -0.333 175.597 176.000 -0.117 0.000 0.936 155 Q CA -0.903 54.650 55.803 -0.417 0.000 0.903 155 Q CB 2.153 30.467 28.738 -0.707 0.000 1.263 155 Q HN 0.729 nan 8.270 nan 0.000 0.440 156 A N 1.467 124.372 122.820 0.141 0.000 2.351 156 A HA 0.200 4.518 4.320 -0.002 0.000 0.257 156 A C 1.121 178.823 177.584 0.197 0.000 1.087 156 A CA -0.355 51.817 52.037 0.225 0.000 0.798 156 A CB 0.341 19.508 19.000 0.278 0.000 1.033 156 A HN 0.767 nan 8.150 nan 0.000 0.488 157 V N 0.388 120.370 119.914 0.113 0.000 2.913 157 V HA -0.129 3.990 4.120 -0.002 0.000 0.260 157 V C 1.916 178.063 176.094 0.089 0.000 1.098 157 V CA 2.209 64.558 62.300 0.082 0.000 1.121 157 V CB -1.329 30.521 31.823 0.045 0.000 0.714 157 V HN 1.104 nan 8.190 nan 0.000 0.487 158 S N 1.137 116.897 115.700 0.100 0.000 2.447 158 S HA 0.038 4.506 4.470 -0.002 0.000 0.233 158 S C 1.999 176.644 174.600 0.076 0.000 1.006 158 S CA 1.056 59.297 58.200 0.068 0.000 0.957 158 S CB -0.838 62.388 63.200 0.044 0.000 0.773 158 S HN 0.773 nan 8.310 nan 0.000 0.507 159 G N 1.151 110.038 108.800 0.144 0.000 2.448 159 G HA2 0.149 4.108 3.960 -0.002 0.000 0.219 159 G HA3 0.149 4.108 3.960 -0.002 0.000 0.219 159 G C 1.243 176.208 174.900 0.108 0.000 1.127 159 G CA 0.501 45.696 45.100 0.159 0.000 0.766 159 G HN 0.814 nan 8.290 nan 0.000 0.552 160 A N -0.512 122.361 122.820 0.087 0.000 2.379 160 A HA 0.609 4.927 4.320 -0.002 0.000 0.236 160 A C 1.168 178.778 177.584 0.042 0.000 1.272 160 A CA 1.027 53.099 52.037 0.059 0.000 0.886 160 A CB -0.384 18.647 19.000 0.051 0.000 0.962 160 A HN 1.681 nan 8.150 nan 0.000 0.504 161 G N -1.921 106.903 108.800 0.040 0.000 2.525 161 G HA2 -0.059 3.899 3.960 -0.002 0.000 0.685 161 G HA3 -0.059 3.899 3.960 -0.002 0.000 0.685 161 G C 0.442 175.354 174.900 0.019 0.000 1.290 161 G CA -0.168 44.948 45.100 0.026 0.000 0.915 161 G HN -0.042 nan 8.290 nan 0.000 0.548 162 M N 0.669 120.275 119.600 0.010 0.000 2.213 162 M HA -0.028 4.451 4.480 -0.002 0.000 0.263 162 M C 2.650 178.952 176.300 0.004 0.000 1.062 162 M CA 2.629 57.932 55.300 0.005 0.000 1.105 162 M CB -1.420 31.180 32.600 -0.001 0.000 1.385 162 M HN 0.984 nan 8.290 nan 0.000 0.417 163 G N -0.926 107.875 108.800 0.001 0.000 2.464 163 G HA2 0.054 4.013 3.960 -0.002 0.000 0.217 163 G HA3 0.054 4.013 3.960 -0.002 0.000 0.217 163 G C 1.609 176.506 174.900 -0.005 0.000 1.138 163 G CA 0.832 45.929 45.100 -0.005 0.000 0.793 163 G HN 0.531 nan 8.290 nan 0.000 0.539 164 A N 0.947 123.768 122.820 0.003 0.000 1.930 164 A HA 0.077 4.396 4.320 -0.002 0.000 0.217 164 A C 2.336 179.926 177.584 0.010 0.000 1.175 164 A CA 1.036 53.078 52.037 0.008 0.000 0.627 164 A CB -0.310 18.703 19.000 0.022 0.000 0.815 164 A HN 0.363 nan 8.150 nan 0.000 0.443 165 I N -0.209 120.368 120.570 0.013 0.000 2.127 165 I HA -0.297 3.871 4.170 -0.002 0.000 0.241 165 I C 2.351 178.471 176.117 0.005 0.000 1.075 165 I CA 1.430 62.736 61.300 0.011 0.000 1.334 165 I CB -0.423 37.584 38.000 0.012 0.000 1.040 165 I HN 0.291 nan 8.210 nan 0.000 0.405 166 L N 0.158 121.383 121.223 0.003 0.000 2.093 166 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 166 L C 2.591 179.463 176.870 0.003 0.000 1.085 166 L CA 1.270 56.112 54.840 0.003 0.000 0.755 166 L CB -0.670 41.390 42.059 0.002 0.000 0.904 166 L HN 0.312 nan 8.230 nan 0.000 0.435 167 E N 0.208 120.408 120.200 -0.000 0.000 2.051 167 E HA -0.211 4.138 4.350 -0.002 0.000 0.192 167 E C 1.976 178.578 176.600 0.003 0.000 0.991 167 E CA 1.965 58.365 56.400 -0.000 0.000 0.799 167 E CB 0.073 29.767 29.700 -0.012 0.000 0.748 167 E HN 0.376 nan 8.360 nan 0.000 0.449 168 T N 0.879 115.433 114.554 -0.000 0.000 2.708 168 T HA -0.184 4.165 4.350 -0.002 0.000 0.266 168 T C 1.851 176.541 174.700 -0.017 0.000 1.037 168 T CA 1.604 63.698 62.100 -0.010 0.000 1.146 168 T CB -0.260 68.602 68.868 -0.010 0.000 0.865 168 T HN 0.294 nan 8.240 nan 0.000 0.435 169 Q N 0.801 120.596 119.800 -0.009 0.000 2.061 169 Q HA -0.181 4.157 4.340 -0.002 0.000 0.204 169 Q C 2.510 178.512 176.000 0.004 0.000 0.984 169 Q CA 1.710 57.510 55.803 -0.006 0.000 0.846 169 Q CB -0.275 28.463 28.738 -0.000 0.000 0.902 169 Q HN 0.561 nan 8.270 nan 0.000 0.421 170 R N 0.859 121.366 120.500 0.012 0.000 2.115 170 R HA -0.060 4.279 4.340 -0.002 0.000 0.226 170 R C 1.640 177.961 176.300 0.035 0.000 1.100 170 R CA 1.442 57.556 56.100 0.023 0.000 0.980 170 R CB -0.283 30.032 30.300 0.025 0.000 0.875 170 R HN 0.214 nan 8.270 nan 0.000 0.445 171 E N 1.023 121.243 120.200 0.032 0.000 2.038 171 E HA -0.176 4.173 4.350 -0.002 0.000 0.195 171 E C 2.000 178.635 176.600 0.059 0.000 1.000 171 E CA 1.781 58.210 56.400 0.048 0.000 0.803 171 E CB -0.204 29.519 29.700 0.038 0.000 0.750 171 E HN 0.340 nan 8.360 nan 0.000 0.448 172 L N 0.444 121.676 121.223 0.016 0.000 2.012 172 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 172 L C 2.669 179.587 176.870 0.080 0.000 1.073 172 L CA 1.339 56.186 54.840 0.010 0.000 0.748 172 L CB -0.458 41.553 42.059 -0.080 0.000 0.891 172 L HN 0.112 nan 8.230 nan 0.000 0.431 173 R N 0.004 120.535 120.500 0.052 0.000 2.091 173 R HA -0.199 4.139 4.340 -0.002 0.000 0.238 173 R C 2.154 178.496 176.300 0.070 0.000 1.136 173 R CA 1.586 57.720 56.100 0.058 0.000 0.959 173 R CB -0.304 30.019 30.300 0.039 0.000 0.856 173 R HN 0.482 nan 8.270 nan 0.000 0.437 174 E N -0.020 120.223 120.200 0.071 0.000 2.110 174 E HA -0.141 4.207 4.350 -0.002 0.000 0.193 174 E C 2.022 178.674 176.600 0.087 0.000 0.988 174 E CA 1.160 57.603 56.400 0.071 0.000 0.804 174 E CB 0.103 29.844 29.700 0.069 0.000 0.745 174 E HN 0.113 nan 8.360 nan 0.000 0.458 175 V N 1.101 121.092 119.914 0.128 0.000 2.283 175 V HA -0.229 3.890 4.120 -0.002 0.000 0.243 175 V C 2.223 178.388 176.094 0.118 0.000 1.039 175 V CA 1.441 63.830 62.300 0.147 0.000 1.016 175 V CB -0.317 31.677 31.823 0.285 0.000 0.650 175 V HN 0.242 nan 8.190 nan 0.000 0.449 176 L N 0.020 121.334 121.223 0.151 0.000 2.131 176 L HA -0.055 4.283 4.340 -0.002 0.000 0.206 176 L C 2.277 179.189 176.870 0.070 0.000 1.087 176 L CA 1.208 56.117 54.840 0.116 0.000 0.767 176 L CB -0.478 41.667 42.059 0.144 0.000 0.917 176 L HN 0.358 nan 8.230 nan 0.000 0.441 177 N N -0.618 118.121 118.700 0.064 0.000 2.387 177 N HA -0.073 4.666 4.740 -0.002 0.000 0.176 177 N C 0.960 176.492 175.510 0.037 0.000 1.022 177 N CA 0.917 53.994 53.050 0.045 0.000 0.883 177 N CB 0.069 38.581 38.487 0.041 0.000 1.019 177 N HN 0.231 nan 8.380 nan 0.000 0.435 178 D N -0.832 119.592 120.400 0.041 0.000 2.379 178 D HA 0.213 4.851 4.640 -0.002 0.000 0.208 178 D C 0.918 177.236 176.300 0.029 0.000 1.065 178 D CA 0.309 54.329 54.000 0.033 0.000 0.848 178 D CB 0.231 41.052 40.800 0.035 0.000 0.949 178 D HN 0.244 nan 8.370 nan 0.000 0.509 179 G N 0.845 109.664 108.800 0.032 0.000 2.147 179 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.244 179 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.244 179 G C 0.328 175.241 174.900 0.022 0.000 1.005 179 G CA 0.204 45.316 45.100 0.020 0.000 0.713 179 G HN 0.283 nan 8.290 nan 0.000 0.515 180 V N 0.434 120.370 119.914 0.038 0.000 2.637 180 V HA 0.568 4.686 4.120 -0.002 0.000 0.296 180 V C 1.161 177.281 176.094 0.042 0.000 1.046 180 V CA 0.510 62.837 62.300 0.044 0.000 1.066 180 V CB 0.797 32.657 31.823 0.061 0.000 0.968 180 V HN 0.878 nan 8.190 nan 0.000 0.483 181 K N 6.001 126.421 120.400 0.034 0.000 2.368 181 K HA 0.292 4.611 4.320 -0.002 0.000 0.282 181 K C -1.763 174.872 176.600 0.058 0.000 1.035 181 K CA -1.157 55.147 56.287 0.028 0.000 0.973 181 K CB -0.405 32.107 32.500 0.020 0.000 0.957 181 K HN 0.633 nan 8.250 nan 0.000 0.474 182 P HA -0.229 nan 4.420 nan 0.000 0.216 182 P C 1.407 178.765 177.300 0.095 0.000 1.153 182 P CA 1.801 64.971 63.100 0.116 0.000 0.858 182 P CB -0.182 31.608 31.700 0.149 0.000 0.789 183 C N -2.732 116.610 119.300 0.069 0.000 2.466 183 C HA 0.056 4.515 4.460 -0.002 0.000 0.283 183 C C 1.553 176.588 174.990 0.075 0.000 1.472 183 C CA 0.094 59.151 59.018 0.065 0.000 1.765 183 C CB -1.816 25.948 27.740 0.041 0.000 1.724 183 C HN 0.122 nan 8.230 nan 0.000 0.560 184 D N 0.646 121.090 120.400 0.074 0.000 2.363 184 D HA 0.301 4.940 4.640 -0.002 0.000 0.214 184 D C 0.642 177.001 176.300 0.098 0.000 1.093 184 D CA 0.107 54.153 54.000 0.077 0.000 0.837 184 D CB 0.085 40.920 40.800 0.058 0.000 0.948 184 D HN 0.540 nan 8.370 nan 0.000 0.507 185 L N 0.257 121.545 121.223 0.109 0.000 2.453 185 L HA 0.173 4.511 4.340 -0.002 0.000 0.261 185 L C 0.718 177.683 176.870 0.159 0.000 1.179 185 L CA -0.251 54.664 54.840 0.124 0.000 0.813 185 L CB 0.963 43.088 42.059 0.111 0.000 1.110 185 L HN 0.057 nan 8.230 nan 0.000 0.466 186 H N 1.693 120.798 119.070 0.058 0.000 2.504 186 H HA 0.589 5.143 4.556 -0.002 0.000 0.322 186 H C -1.078 174.278 175.328 0.047 0.000 1.055 186 H CA -0.693 55.387 56.048 0.053 0.000 1.231 186 H CB 1.599 31.383 29.762 0.036 0.000 1.417 186 H HN 0.695 nan 8.280 nan 0.000 0.472 187 A N 3.886 126.482 122.820 -0.374 0.000 2.337 187 A HA 0.362 4.680 4.320 -0.002 0.000 0.331 187 A C 0.282 177.615 177.584 -0.419 0.000 1.137 187 A CA -0.591 51.295 52.037 -0.252 0.000 0.807 187 A CB 1.226 20.185 19.000 -0.068 0.000 1.250 187 A HN 0.931 nan 8.150 nan 0.000 0.468 188 E N 1.001 121.011 120.200 -0.318 0.000 2.536 188 E HA 0.191 4.540 4.350 -0.002 0.000 0.220 188 E C 0.549 176.693 176.600 -0.759 0.000 0.876 188 E CA 0.328 56.429 56.400 -0.499 0.000 1.190 188 E CB 0.503 30.052 29.700 -0.251 0.000 1.191 188 E HN 0.718 nan 8.360 nan 0.000 0.557 189 I N 0.466 120.817 120.570 -0.365 0.000 3.518 189 I HA 0.085 4.254 4.170 -0.002 0.000 0.260 189 I C 0.633 176.772 176.117 0.037 0.000 1.148 189 I CA 0.088 61.273 61.300 -0.192 0.000 1.440 189 I CB 0.507 38.454 38.000 -0.089 0.000 1.485 189 I HN -0.119 nan 8.210 nan 0.000 0.456 190 L N 2.520 123.775 121.223 0.052 0.000 2.399 190 L HA 0.215 4.554 4.340 -0.002 0.000 0.266 190 L C -1.406 175.547 176.870 0.139 0.000 1.114 190 L CA -1.481 53.418 54.840 0.098 0.000 0.804 190 L CB 0.160 42.260 42.059 0.068 0.000 1.146 190 L HN -0.094 nan 8.230 nan 0.000 0.451 191 P HA -0.114 nan 4.420 nan 0.000 0.216 191 P C 0.274 177.619 177.300 0.075 0.000 1.153 191 P CA 0.949 64.109 63.100 0.099 0.000 0.848 191 P CB 0.325 32.094 31.700 0.116 0.000 0.787 192 S N -1.746 114.007 115.700 0.087 0.000 2.575 192 S HA 0.554 5.023 4.470 -0.002 0.000 0.278 192 S C 1.281 175.967 174.600 0.143 0.000 1.139 192 S CA -0.205 58.043 58.200 0.079 0.000 0.954 192 S CB 1.063 64.287 63.200 0.040 0.000 1.054 192 S HN 0.074 nan 8.310 nan 0.000 0.483 193 G N 3.241 112.113 108.800 0.120 0.000 2.469 193 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.219 193 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.219 193 G C 1.331 176.332 174.900 0.168 0.000 1.150 193 G CA 0.995 46.176 45.100 0.136 0.000 0.763 193 G HN 1.080 nan 8.290 nan 0.000 0.561 194 G N -0.560 108.296 108.800 0.093 0.000 2.509 194 G HA2 0.021 3.980 3.960 -0.002 0.000 0.218 194 G HA3 0.021 3.980 3.960 -0.002 0.000 0.218 194 G C 0.558 175.489 174.900 0.053 0.000 1.124 194 G CA 0.506 45.645 45.100 0.066 0.000 0.776 194 G HN 0.369 nan 8.290 nan 0.000 0.547 195 D N -0.700 119.718 120.400 0.029 0.000 2.387 195 D HA 0.269 4.908 4.640 -0.002 0.000 0.251 195 D C 1.399 177.602 176.300 -0.162 0.000 1.141 195 D CA -0.462 53.516 54.000 -0.036 0.000 0.987 195 D CB 1.014 41.799 40.800 -0.025 0.000 1.116 195 D HN -0.007 nan 8.370 nan 0.000 0.491 196 K N 0.348 120.650 120.400 -0.165 0.000 2.167 196 K HA 0.022 4.341 4.320 -0.002 0.000 0.203 196 K C 0.283 176.655 176.600 -0.379 0.000 1.052 196 K CA 0.777 56.955 56.287 -0.182 0.000 0.956 196 K CB 0.244 32.691 32.500 -0.087 0.000 0.735 196 K HN 0.158 nan 8.250 nan 0.000 0.451 197 K N 0.846 120.933 120.400 -0.522 0.000 2.259 197 K HA 0.326 4.645 4.320 -0.002 0.000 0.252 197 K C -1.108 174.866 176.600 -1.042 0.000 0.936 197 K CA -0.552 55.330 56.287 -0.675 0.000 0.810 197 K CB 1.713 33.902 32.500 -0.520 0.000 1.143 197 K HN 0.032 nan 8.250 nan 0.000 0.427 198 H N 0.501 119.260 119.070 -0.518 0.000 2.622 198 H HA 0.442 4.997 4.556 -0.002 0.000 0.363 198 H C -1.295 173.736 175.328 -0.496 0.000 1.151 198 H CA -0.662 55.126 56.048 -0.434 0.000 1.184 198 H CB 1.075 30.690 29.762 -0.245 0.000 1.643 198 H HN 0.373 nan 8.280 nan 0.000 0.531 199 Y N 0.375 120.719 120.300 0.072 0.000 2.512 199 Y HA 0.346 4.895 4.550 -0.002 0.000 0.348 199 Y C -2.451 173.468 175.900 0.031 0.000 0.990 199 Y CA -3.153 54.968 58.100 0.036 0.000 1.033 199 Y CB 1.317 39.795 38.460 0.031 0.000 1.259 199 Y HN 0.540 nan 8.280 nan 0.000 0.461 200 P HA 0.046 nan 4.420 nan 0.000 0.266 200 P C 0.354 177.720 177.300 0.109 0.000 1.195 200 P CA 0.208 63.382 63.100 0.122 0.000 0.768 200 P CB 0.942 32.711 31.700 0.116 0.000 0.838 201 I N 2.673 123.286 120.570 0.071 0.000 3.708 201 I HA 0.216 4.385 4.170 -0.002 0.000 0.302 201 I C 0.514 176.637 176.117 0.010 0.000 1.255 201 I CA -0.021 61.306 61.300 0.044 0.000 1.362 201 I CB -0.550 37.467 38.000 0.028 0.000 1.100 201 I HN 0.273 nan 8.210 nan 0.000 0.434 202 A N 0.547 123.370 122.820 0.006 0.000 2.553 202 A HA 0.143 4.462 4.320 -0.002 0.000 0.258 202 A C 0.150 177.768 177.584 0.056 0.000 1.069 202 A CA 0.130 52.130 52.037 -0.062 0.000 0.767 202 A CB -1.367 17.651 19.000 0.031 0.000 0.997 202 A HN 0.441 nan 8.150 nan 0.000 0.512 203 F N 0.062 120.033 119.950 0.035 0.000 3.091 203 F HA -0.207 4.318 4.527 -0.003 0.000 0.288 203 F C 0.474 176.288 175.800 0.023 0.000 0.907 203 F CA 1.471 59.489 58.000 0.029 0.000 1.028 203 F CB -1.881 37.134 39.000 0.025 0.000 1.022 203 F HN 0.803 nan 8.300 nan 0.000 0.665 204 N N 0.146 118.913 118.700 0.111 0.000 2.647 204 N HA 0.848 5.587 4.740 -0.002 0.000 0.266 204 N C -1.340 174.193 175.510 0.040 0.000 1.373 204 N CA -0.230 52.865 53.050 0.075 0.000 0.807 204 N CB 1.910 40.437 38.487 0.066 0.000 1.513 204 N HN 0.181 nan 8.380 nan 0.000 0.505 205 A N 1.522 124.353 122.820 0.017 0.000 2.357 205 A HA 0.578 4.897 4.320 -0.002 0.000 0.295 205 A C -1.356 176.216 177.584 -0.019 0.000 1.121 205 A CA -0.515 51.517 52.037 -0.008 0.000 0.742 205 A CB 0.220 19.205 19.000 -0.025 0.000 1.181 205 A HN 0.551 nan 8.150 nan 0.000 0.454 206 L N 4.734 125.950 121.223 -0.011 0.000 2.255 206 L HA 0.376 4.715 4.340 -0.002 0.000 0.289 206 L C -1.718 175.143 176.870 -0.016 0.000 1.046 206 L CA -1.766 53.075 54.840 0.003 0.000 0.816 206 L CB 1.895 43.985 42.059 0.051 0.000 1.197 206 L HN 0.518 nan 8.230 nan 0.000 0.427 207 P HA -0.001 nan 4.420 nan 0.000 0.246 207 P C -0.548 176.747 177.300 -0.009 0.000 1.686 207 P CA 0.158 63.244 63.100 -0.023 0.000 0.867 207 P CB 0.143 31.836 31.700 -0.012 0.000 1.733 208 Q N 0.996 120.782 119.800 -0.024 0.000 2.275 208 Q HA 0.424 4.762 4.340 -0.002 0.000 0.258 208 Q C -1.571 174.378 176.000 -0.085 0.000 0.960 208 Q CA -0.563 55.182 55.803 -0.096 0.000 0.801 208 Q CB 1.770 30.501 28.738 -0.011 0.000 1.302 208 Q HN 0.055 nan 8.270 nan 0.000 0.433 209 I N 3.324 123.818 120.570 -0.127 0.000 2.466 209 I HA 0.384 4.553 4.170 -0.002 0.000 0.289 209 I C 0.137 176.206 176.117 -0.081 0.000 1.026 209 I CA -0.295 60.962 61.300 -0.072 0.000 1.078 209 I CB 1.604 39.571 38.000 -0.056 0.000 1.249 209 I HN 0.868 nan 8.210 nan 0.000 0.429 210 D N 2.549 122.929 120.400 -0.033 0.000 4.136 210 D HA -0.179 4.459 4.640 -0.002 0.000 0.291 210 D C -0.633 175.643 176.300 -0.041 0.000 2.238 210 D CA 0.963 54.961 54.000 -0.002 0.000 1.141 210 D CB 0.251 41.083 40.800 0.054 0.000 1.027 210 D HN 0.383 nan 8.370 nan 0.000 1.223 211 V N -1.713 118.234 119.914 0.055 0.000 2.973 211 V HA 0.696 4.814 4.120 -0.002 0.000 0.314 211 V C 0.758 176.855 176.094 0.005 0.000 1.066 211 V CA -0.814 61.531 62.300 0.075 0.000 1.021 211 V CB 0.746 32.682 31.823 0.187 0.000 1.076 211 V HN 0.363 nan 8.190 nan 0.000 0.462 212 F N 1.647 121.647 119.950 0.082 0.000 2.459 212 F HA 0.495 5.020 4.527 -0.002 0.000 0.346 212 F C 1.359 177.121 175.800 -0.063 0.000 1.128 212 F CA 0.539 58.544 58.000 0.010 0.000 1.268 212 F CB 1.244 40.245 39.000 0.001 0.000 1.161 212 F HN 0.916 nan 8.300 nan 0.000 0.583 213 T N -2.033 112.514 114.554 -0.010 0.000 2.884 213 T HA 0.187 4.536 4.350 -0.002 0.000 0.277 213 T C 0.822 175.521 174.700 -0.002 0.000 0.976 213 T CA -0.833 61.162 62.100 -0.175 0.000 0.956 213 T CB 0.898 69.515 68.868 -0.419 0.000 1.113 213 T HN 0.502 nan 8.240 nan 0.000 0.554 214 D N 1.100 121.483 120.400 -0.029 0.000 2.265 214 D HA -0.109 4.530 4.640 -0.002 0.000 0.208 214 D C 1.406 177.722 176.300 0.026 0.000 0.977 214 D CA 1.236 55.240 54.000 0.007 0.000 0.871 214 D CB -0.223 40.577 40.800 -0.001 0.000 0.925 214 D HN 0.764 nan 8.370 nan 0.000 0.485 215 N N -0.046 118.684 118.700 0.049 0.000 2.235 215 N HA -0.063 4.676 4.740 -0.002 0.000 0.209 215 N C -0.286 175.317 175.510 0.156 0.000 1.122 215 N CA 0.106 53.216 53.050 0.099 0.000 0.845 215 N CB 0.450 39.001 38.487 0.108 0.000 1.004 215 N HN -0.233 nan 8.380 nan 0.000 0.499 216 D N -1.802 118.673 120.400 0.124 0.000 2.911 216 D HA -0.209 4.429 4.640 -0.002 0.000 0.199 216 D C -0.971 175.416 176.300 0.146 0.000 1.041 216 D CA 0.936 54.998 54.000 0.103 0.000 1.013 216 D CB -1.733 39.051 40.800 -0.026 0.000 1.093 216 D HN 0.468 nan 8.370 nan 0.000 0.431 217 Y N 0.660 121.021 120.300 0.103 0.000 2.335 217 Y HA 0.403 4.951 4.550 -0.003 0.000 0.323 217 Y C 1.743 177.624 175.900 -0.031 0.000 1.224 217 Y CA -0.096 58.032 58.100 0.046 0.000 1.241 217 Y CB 1.028 39.480 38.460 -0.015 0.000 1.235 217 Y HN -0.117 nan 8.280 nan 0.000 0.492 218 T N -2.088 112.462 114.554 -0.006 0.000 2.788 218 T HA 0.086 4.435 4.350 -0.002 0.000 0.280 218 T C 0.736 175.380 174.700 -0.094 0.000 0.984 218 T CA -0.255 61.718 62.100 -0.211 0.000 0.972 218 T CB 0.399 69.035 68.868 -0.387 0.000 1.039 218 T HN 0.656 nan 8.240 nan 0.000 0.530 219 Y N -0.065 120.197 120.300 -0.064 0.000 2.274 219 Y HA -0.062 4.488 4.550 -0.001 0.000 0.290 219 Y C 2.824 178.709 175.900 -0.024 0.000 1.145 219 Y CA 1.695 59.779 58.100 -0.026 0.000 1.203 219 Y CB -0.093 38.352 38.460 -0.025 0.000 0.984 219 Y HN 0.828 nan 8.280 nan 0.000 0.533 220 E N 0.596 120.861 120.200 0.109 0.000 2.072 220 E HA -0.200 4.148 4.350 -0.002 0.000 0.191 220 E C 1.744 178.374 176.600 0.051 0.000 0.985 220 E CA 1.726 58.164 56.400 0.063 0.000 0.801 220 E CB -0.047 29.664 29.700 0.018 0.000 0.750 220 E HN 0.486 nan 8.360 nan 0.000 0.452 221 E N -0.723 119.505 120.200 0.046 0.000 2.072 221 E HA -0.158 4.190 4.350 -0.002 0.000 0.191 221 E C 1.865 178.477 176.600 0.021 0.000 0.985 221 E CA 1.153 57.597 56.400 0.073 0.000 0.801 221 E CB -0.058 29.759 29.700 0.194 0.000 0.750 221 E HN 0.284 nan 8.360 nan 0.000 0.452 222 M N 0.674 120.275 119.600 0.002 0.000 2.319 222 M HA -0.070 4.408 4.480 -0.002 0.000 0.265 222 M C 1.771 178.074 176.300 0.004 0.000 1.068 222 M CA 1.366 56.639 55.300 -0.045 0.000 1.118 222 M CB -0.477 32.072 32.600 -0.085 0.000 1.395 222 M HN -0.033 nan 8.290 nan 0.000 0.435 223 K N -0.121 120.311 120.400 0.053 0.000 2.002 223 K HA -0.047 4.272 4.320 -0.002 0.000 0.209 223 K C 2.032 178.648 176.600 0.027 0.000 1.048 223 K CA 1.304 57.623 56.287 0.054 0.000 0.930 223 K CB -0.178 32.365 32.500 0.071 0.000 0.714 223 K HN 0.258 nan 8.250 nan 0.000 0.438 224 M N 0.436 120.051 119.600 0.026 0.000 2.144 224 M HA -0.192 4.286 4.480 -0.002 0.000 0.260 224 M C 2.060 178.360 176.300 0.001 0.000 1.067 224 M CA 1.563 56.875 55.300 0.019 0.000 1.095 224 M CB -0.568 32.048 32.600 0.028 0.000 1.365 224 M HN 0.203 nan 8.290 nan 0.000 0.406 225 T N 0.308 114.850 114.554 -0.021 0.000 2.698 225 T HA -0.096 4.253 4.350 -0.002 0.000 0.260 225 T C 1.845 176.526 174.700 -0.031 0.000 1.044 225 T CA 1.147 63.221 62.100 -0.044 0.000 1.149 225 T CB -0.084 68.725 68.868 -0.098 0.000 0.864 225 T HN 0.352 nan 8.240 nan 0.000 0.419 226 K N 0.780 121.166 120.400 -0.024 0.000 2.103 226 K HA -0.005 4.314 4.320 -0.002 0.000 0.204 226 K C 2.410 179.007 176.600 -0.004 0.000 1.052 226 K CA 1.022 57.300 56.287 -0.014 0.000 0.945 226 K CB -0.002 32.495 32.500 -0.005 0.000 0.722 226 K HN 0.415 nan 8.250 nan 0.000 0.443 227 E N -0.135 120.066 120.200 0.003 0.000 2.158 227 E HA -0.082 4.266 4.350 -0.002 0.000 0.191 227 E C 1.772 178.374 176.600 0.003 0.000 0.982 227 E CA 0.958 57.362 56.400 0.006 0.000 0.823 227 E CB 0.112 29.821 29.700 0.014 0.000 0.766 227 E HN 0.206 nan 8.360 nan 0.000 0.468 228 T N 1.314 115.868 114.554 0.000 0.000 2.788 228 T HA -0.129 4.219 4.350 -0.002 0.000 0.268 228 T C 1.696 176.394 174.700 -0.004 0.000 1.044 228 T CA 1.145 63.244 62.100 -0.002 0.000 1.139 228 T CB -0.031 68.834 68.868 -0.004 0.000 0.867 228 T HN 0.080 nan 8.240 nan 0.000 0.454 229 K N 0.771 121.167 120.400 -0.006 0.000 2.057 229 K HA -0.012 4.306 4.320 -0.002 0.000 0.206 229 K C 2.385 178.986 176.600 0.001 0.000 1.050 229 K CA 0.976 57.260 56.287 -0.005 0.000 0.935 229 K CB -0.041 32.453 32.500 -0.010 0.000 0.715 229 K HN 0.207 nan 8.250 nan 0.000 0.439 230 K N 1.198 121.599 120.400 0.001 0.000 2.031 230 K HA -0.060 4.259 4.320 -0.002 0.000 0.205 230 K C 2.016 178.619 176.600 0.005 0.000 1.049 230 K CA 1.004 57.294 56.287 0.004 0.000 0.939 230 K CB 0.015 32.516 32.500 0.002 0.000 0.717 230 K HN 0.002 nan 8.250 nan 0.000 0.438 231 I N 0.893 121.463 120.570 -0.000 0.000 2.179 231 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 231 I C 2.186 178.307 176.117 0.006 0.000 1.088 231 I CA 1.296 62.592 61.300 -0.007 0.000 1.357 231 I CB -0.039 37.956 38.000 -0.008 0.000 1.051 231 I HN 0.231 nan 8.210 nan 0.000 0.409 232 M N -0.281 119.325 119.600 0.011 0.000 2.618 232 M HA 0.004 4.483 4.480 -0.002 0.000 0.240 232 M C -0.070 176.248 176.300 0.031 0.000 1.123 232 M CA 0.509 55.821 55.300 0.020 0.000 1.060 232 M CB -0.131 32.472 32.600 0.005 0.000 1.535 232 M HN 0.092 nan 8.290 nan 0.000 0.507 233 E N 1.835 122.054 120.200 0.032 0.000 2.269 233 E HA -0.223 4.125 4.350 -0.002 0.000 0.223 233 E C -0.456 176.156 176.600 0.020 0.000 1.244 233 E CA 0.432 56.853 56.400 0.035 0.000 0.713 233 E CB -1.112 28.628 29.700 0.067 0.000 1.178 233 E HN 0.325 nan 8.360 nan 0.000 0.370 234 D N -0.265 120.141 120.400 0.010 0.000 2.365 234 D HA 0.103 4.742 4.640 -0.002 0.000 0.235 234 D C -0.267 176.032 176.300 -0.002 0.000 1.368 234 D CA -0.521 53.481 54.000 0.003 0.000 1.001 234 D CB 0.817 41.618 40.800 0.002 0.000 1.364 234 D HN -0.119 nan 8.370 nan 0.000 0.577 235 D N 0.776 121.174 120.400 -0.003 0.000 2.363 235 D HA -0.085 4.554 4.640 -0.002 0.000 0.220 235 D C 1.799 178.094 176.300 -0.009 0.000 0.994 235 D CA 0.509 54.505 54.000 -0.007 0.000 0.890 235 D CB 0.242 41.038 40.800 -0.007 0.000 0.906 235 D HN 0.400 nan 8.370 nan 0.000 0.530 236 S N -0.042 115.654 115.700 -0.006 0.000 2.522 236 S HA 0.004 4.472 4.470 -0.002 0.000 0.227 236 S C 1.010 175.606 174.600 -0.006 0.000 0.986 236 S CA -0.259 57.938 58.200 -0.006 0.000 0.929 236 S CB -0.335 62.863 63.200 -0.003 0.000 0.769 236 S HN 0.126 nan 8.310 nan 0.000 0.529 237 I N 2.797 123.362 120.570 -0.008 0.000 2.517 237 I HA 0.270 4.439 4.170 -0.002 0.000 0.285 237 I C 0.715 176.825 176.117 -0.011 0.000 1.106 237 I CA -0.419 60.875 61.300 -0.009 0.000 1.402 237 I CB 0.581 38.574 38.000 -0.011 0.000 1.399 237 I HN 0.230 nan 8.210 nan 0.000 0.535 238 A N 7.371 130.187 122.820 -0.007 0.000 2.451 238 A HA 0.501 4.819 4.320 -0.002 0.000 0.266 238 A C -0.237 177.344 177.584 -0.004 0.000 1.119 238 A CA -0.191 51.843 52.037 -0.005 0.000 0.786 238 A CB 0.095 19.101 19.000 0.009 0.000 1.061 238 A HN 0.516 nan 8.150 nan 0.000 0.503 239 V N 2.866 122.769 119.914 -0.019 0.000 2.525 239 V HA 0.549 4.668 4.120 -0.002 0.000 0.299 239 V C -0.027 176.043 176.094 -0.041 0.000 1.034 239 V CA -0.381 61.910 62.300 -0.015 0.000 0.863 239 V CB 1.631 33.442 31.823 -0.021 0.000 0.999 239 V HN 0.853 nan 8.190 nan 0.000 0.423 240 S N 2.766 118.469 115.700 0.004 0.000 2.538 240 S HA 0.924 5.392 4.470 -0.002 0.000 0.288 240 S C -0.309 174.353 174.600 0.102 0.000 1.108 240 S CA -0.408 57.797 58.200 0.008 0.000 0.971 240 S CB 2.021 65.264 63.200 0.072 0.000 1.041 240 S HN 1.155 nan 8.310 nan 0.000 0.483 241 A N 1.876 124.792 122.820 0.161 0.000 2.498 241 A HA 0.863 5.182 4.320 -0.002 0.000 0.298 241 A C -0.779 176.929 177.584 0.206 0.000 1.075 241 A CA -0.740 51.393 52.037 0.159 0.000 0.714 241 A CB 1.554 20.611 19.000 0.096 0.000 1.299 241 A HN 0.576 nan 8.150 nan 0.000 0.407 242 T N 1.127 115.750 114.554 0.116 0.000 2.815 242 T HA 0.467 4.816 4.350 -0.002 0.000 0.289 242 T C -0.819 173.887 174.700 0.011 0.000 1.000 242 T CA -0.174 61.959 62.100 0.056 0.000 0.958 242 T CB 0.465 69.346 68.868 0.021 0.000 0.944 242 T HN 0.679 nan 8.240 nan 0.000 0.442 243 C N 3.835 123.127 119.300 -0.013 0.000 2.303 243 C HA 0.790 5.248 4.460 -0.002 0.000 0.326 243 C C 0.171 175.111 174.990 -0.084 0.000 1.285 243 C CA -0.741 58.249 59.018 -0.047 0.000 1.675 243 C CB -0.030 27.688 27.740 -0.037 0.000 2.289 243 C HN 0.695 nan 8.230 nan 0.000 0.512 244 V N 3.700 123.543 119.914 -0.118 0.000 2.588 244 V HA 0.517 4.635 4.120 -0.002 0.000 0.304 244 V C -0.175 175.850 176.094 -0.116 0.000 1.042 244 V CA -0.672 61.552 62.300 -0.128 0.000 0.877 244 V CB 1.883 33.588 31.823 -0.196 0.000 0.996 244 V HN 0.768 nan 8.190 nan 0.000 0.425 245 R N 4.235 124.691 120.500 -0.074 0.000 2.265 245 R HA 0.665 5.004 4.340 -0.002 0.000 0.314 245 R C -0.559 175.728 176.300 -0.022 0.000 1.053 245 R CA -0.122 55.950 56.100 -0.047 0.000 0.931 245 R CB 0.521 30.812 30.300 -0.015 0.000 1.024 245 R HN 0.802 nan 8.270 nan 0.000 0.457 246 I N 0.907 121.478 120.570 0.002 0.000 2.846 246 I HA 0.627 4.796 4.170 -0.002 0.000 0.307 246 I C -2.132 174.003 176.117 0.030 0.000 1.053 246 I CA -3.255 58.064 61.300 0.032 0.000 1.050 246 I CB 2.697 40.749 38.000 0.087 0.000 1.239 246 I HN 0.460 nan 8.210 nan 0.000 0.439 247 P HA 0.164 nan 4.420 nan 0.000 0.238 247 P C -0.684 176.615 177.300 -0.002 0.000 1.714 247 P CA 0.136 63.219 63.100 -0.029 0.000 0.908 247 P CB -0.239 31.390 31.700 -0.118 0.000 1.893 248 V N 1.493 121.433 119.914 0.043 0.000 2.483 248 V HA 0.185 4.304 4.120 -0.002 0.000 0.295 248 V C 1.668 177.800 176.094 0.064 0.000 1.035 248 V CA -0.436 61.903 62.300 0.065 0.000 0.896 248 V CB 2.096 33.985 31.823 0.111 0.000 0.986 248 V HN 0.196 nan 8.190 nan 0.000 0.447 249 L N 2.466 123.719 121.223 0.049 0.000 2.044 249 L HA 0.061 4.400 4.340 -0.002 0.000 0.205 249 L C 0.790 177.698 176.870 0.062 0.000 1.075 249 L CA 1.165 56.032 54.840 0.045 0.000 0.747 249 L CB 0.090 42.165 42.059 0.027 0.000 0.903 249 L HN 0.811 nan 8.230 nan 0.000 0.435 250 S N -1.370 114.368 115.700 0.064 0.000 2.549 250 S HA 0.768 5.236 4.470 -0.002 0.000 0.280 250 S C -0.567 174.077 174.600 0.075 0.000 1.109 250 S CA -0.323 57.913 58.200 0.059 0.000 0.905 250 S CB 2.606 65.824 63.200 0.031 0.000 1.081 250 S HN 0.430 nan 8.310 nan 0.000 0.477 251 A N 1.517 124.369 122.820 0.052 0.000 2.435 251 A HA 0.168 4.486 4.320 -0.002 0.000 0.686 251 A C -0.821 176.879 177.584 0.194 0.000 0.138 251 A CA -0.680 51.395 52.037 0.064 0.000 0.024 251 A CB -1.810 17.241 19.000 0.085 0.000 3.974 251 A HN 0.968 nan 8.150 nan 0.000 0.548 252 H N 1.223 120.313 119.070 0.034 0.000 2.487 252 H HA 0.763 5.318 4.556 -0.002 0.000 0.333 252 H C 0.541 175.828 175.328 -0.069 0.000 1.114 252 H CA 0.007 56.062 56.048 0.012 0.000 1.310 252 H CB 1.526 31.296 29.762 0.014 0.000 1.462 252 H HN 0.748 nan 8.280 nan 0.000 0.516 253 S N 1.825 117.519 115.700 -0.011 0.000 2.536 253 S HA 0.506 4.974 4.470 -0.002 0.000 0.298 253 S C -0.422 173.889 174.600 -0.481 0.000 1.083 253 S CA -0.948 56.983 58.200 -0.448 0.000 0.995 253 S CB 1.956 64.835 63.200 -0.535 0.000 1.058 253 S HN 0.551 nan 8.310 nan 0.000 0.488 254 E N 0.824 120.545 120.200 -0.798 0.000 2.275 254 E HA 0.344 4.693 4.350 -0.002 0.000 0.270 254 E C -1.369 175.065 176.600 -0.277 0.000 0.882 254 E CA -0.410 55.803 56.400 -0.312 0.000 0.758 254 E CB 2.040 31.672 29.700 -0.112 0.000 1.195 254 E HN 0.421 nan 8.360 nan 0.000 0.419 255 S N 2.453 118.256 115.700 0.171 0.000 2.399 255 S HA 0.299 4.768 4.470 -0.002 0.000 0.301 255 S C -0.559 174.206 174.600 0.274 0.000 1.093 255 S CA -0.520 57.911 58.200 0.385 0.000 1.077 255 S CB 0.125 63.643 63.200 0.530 0.000 0.980 255 S HN 0.276 nan 8.310 nan 0.000 0.494 256 V N 6.849 126.905 119.914 0.235 0.000 2.398 256 V HA 0.419 4.538 4.120 -0.002 0.000 0.286 256 V C -0.729 175.504 176.094 0.232 0.000 1.026 256 V CA -0.795 61.614 62.300 0.182 0.000 0.868 256 V CB 1.153 33.031 31.823 0.091 0.000 0.982 256 V HN 0.834 nan 8.190 nan 0.000 0.443 257 Y N 6.843 127.189 120.300 0.078 0.000 2.341 257 Y HA 0.786 5.335 4.550 -0.001 0.000 0.338 257 Y C -0.337 175.534 175.900 -0.048 0.000 0.965 257 Y CA -1.118 56.970 58.100 -0.019 0.000 1.108 257 Y CB 1.474 39.939 38.460 0.008 0.000 1.180 257 Y HN 0.671 nan 8.280 nan 0.000 0.458 258 I N 2.048 122.113 120.570 -0.842 0.000 2.689 258 I HA 0.652 4.821 4.170 -0.002 0.000 0.299 258 I C -1.349 174.256 176.117 -0.853 0.000 1.059 258 I CA -1.031 59.880 61.300 -0.649 0.000 1.055 258 I CB 2.561 40.383 38.000 -0.296 0.000 1.243 258 I HN 0.539 nan 8.210 nan 0.000 0.425 259 E N 3.601 123.512 120.200 -0.482 0.000 2.158 259 E HA 0.379 4.727 4.350 -0.002 0.000 0.271 259 E C -0.592 175.920 176.600 -0.147 0.000 0.911 259 E CA -0.819 55.414 56.400 -0.279 0.000 0.767 259 E CB 2.146 31.764 29.700 -0.136 0.000 1.120 259 E HN 0.801 nan 8.360 nan 0.000 0.405 260 T N -0.310 114.178 114.554 -0.110 0.000 2.847 260 T HA 0.240 4.588 4.350 -0.002 0.000 0.279 260 T C 0.967 175.669 174.700 0.003 0.000 0.984 260 T CA -0.716 61.367 62.100 -0.027 0.000 0.988 260 T CB 1.460 70.332 68.868 0.008 0.000 1.040 260 T HN 0.317 nan 8.240 nan 0.000 0.528 261 K N -0.174 120.253 120.400 0.045 0.000 2.155 261 K HA 0.096 4.414 4.320 -0.002 0.000 0.203 261 K C 0.303 176.938 176.600 0.058 0.000 1.052 261 K CA 0.950 57.263 56.287 0.044 0.000 0.948 261 K CB 0.106 32.634 32.500 0.046 0.000 0.728 261 K HN 0.512 nan 8.250 nan 0.000 0.448 262 E N -0.391 119.871 120.200 0.103 0.000 2.317 262 E HA 0.191 4.540 4.350 -0.002 0.000 0.270 262 E C -1.415 175.213 176.600 0.047 0.000 0.885 262 E CA -0.656 55.809 56.400 0.109 0.000 0.760 262 E CB 2.086 31.898 29.700 0.188 0.000 1.227 262 E HN -0.248 nan 8.360 nan 0.000 0.434 263 V N 2.011 121.913 119.914 -0.019 0.000 2.539 263 V HA 0.229 4.347 4.120 -0.002 0.000 0.300 263 V C 0.150 176.032 176.094 -0.353 0.000 1.019 263 V CA 0.566 62.784 62.300 -0.135 0.000 1.160 263 V CB 0.067 31.841 31.823 -0.081 0.000 0.901 263 V HN 0.687 nan 8.190 nan 0.000 0.481 264 A N 8.268 130.712 122.820 -0.627 0.000 2.256 264 A HA 0.746 5.064 4.320 -0.002 0.000 0.317 264 A C -2.375 174.754 177.584 -0.759 0.000 1.318 264 A CA -1.733 49.502 52.037 -1.338 0.000 0.894 264 A CB 0.547 18.634 19.000 -1.523 0.000 1.165 264 A HN 0.680 nan 8.150 nan 0.000 0.525 265 P HA 0.115 nan 4.420 nan 0.000 0.271 265 P C 1.020 178.166 177.300 -0.258 0.000 1.216 265 P CA -0.472 62.468 63.100 -0.266 0.000 0.771 265 P CB 0.538 32.169 31.700 -0.115 0.000 0.864 266 I N 2.435 122.907 120.570 -0.164 0.000 2.163 266 I HA -0.262 3.907 4.170 -0.002 0.000 0.243 266 I C 2.555 178.639 176.117 -0.055 0.000 1.085 266 I CA 2.197 63.430 61.300 -0.113 0.000 1.347 266 I CB -2.140 35.827 38.000 -0.057 0.000 1.044 266 I HN 0.457 nan 8.210 nan 0.000 0.408 267 E N 1.152 121.337 120.200 -0.024 0.000 2.097 267 E HA -0.272 4.077 4.350 -0.002 0.000 0.196 267 E C 2.009 178.639 176.600 0.051 0.000 1.000 267 E CA 1.878 58.289 56.400 0.018 0.000 0.804 267 E CB -0.948 28.766 29.700 0.023 0.000 0.740 267 E HN 0.711 nan 8.360 nan 0.000 0.454 268 E N -0.336 119.898 120.200 0.057 0.000 2.107 268 E HA -0.037 4.311 4.350 -0.002 0.000 0.191 268 E C 2.339 179.088 176.600 0.248 0.000 0.982 268 E CA 0.937 57.447 56.400 0.184 0.000 0.809 268 E CB 0.011 29.897 29.700 0.311 0.000 0.756 268 E HN 0.385 nan 8.360 nan 0.000 0.459 269 V N 1.774 121.706 119.914 0.031 0.000 2.295 269 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 269 V C 2.134 178.294 176.094 0.110 0.000 1.049 269 V CA 1.745 64.076 62.300 0.051 0.000 1.024 269 V CB -0.381 31.349 31.823 -0.154 0.000 0.648 269 V HN 0.190 nan 8.190 nan 0.000 0.447 270 K N 0.144 120.585 120.400 0.069 0.000 2.074 270 K HA -0.223 4.096 4.320 -0.002 0.000 0.209 270 K C 2.204 178.869 176.600 0.109 0.000 1.048 270 K CA 1.701 58.038 56.287 0.085 0.000 0.926 270 K CB -0.400 32.141 32.500 0.069 0.000 0.713 270 K HN 0.508 nan 8.250 nan 0.000 0.444 271 A N 0.984 123.878 122.820 0.123 0.000 1.970 271 A HA 0.026 4.344 4.320 -0.002 0.000 0.216 271 A C 2.266 179.934 177.584 0.139 0.000 1.170 271 A CA 1.428 53.539 52.037 0.123 0.000 0.645 271 A CB -0.361 18.711 19.000 0.120 0.000 0.816 271 A HN 0.321 nan 8.150 nan 0.000 0.447 272 A N -0.114 122.813 122.820 0.178 0.000 1.929 272 A HA 0.056 4.375 4.320 -0.002 0.000 0.216 272 A C 2.056 179.738 177.584 0.163 0.000 1.176 272 A CA 1.231 53.369 52.037 0.168 0.000 0.628 272 A CB -0.468 18.656 19.000 0.207 0.000 0.816 272 A HN 0.464 nan 8.150 nan 0.000 0.444 273 I N -0.278 120.381 120.570 0.149 0.000 2.202 273 I HA -0.230 3.938 4.170 -0.002 0.000 0.242 273 I C 2.983 179.201 176.117 0.168 0.000 1.091 273 I CA 0.976 62.361 61.300 0.140 0.000 1.368 273 I CB -0.353 37.710 38.000 0.105 0.000 1.058 273 I HN 0.335 nan 8.210 nan 0.000 0.410 274 A N 0.779 123.681 122.820 0.138 0.000 1.948 274 A HA -0.207 4.111 4.320 -0.002 0.000 0.220 274 A C 2.418 180.072 177.584 0.116 0.000 1.177 274 A CA 2.065 54.173 52.037 0.119 0.000 0.636 274 A CB -0.779 18.282 19.000 0.102 0.000 0.815 274 A HN 0.462 nan 8.150 nan 0.000 0.449 275 A N -2.062 120.836 122.820 0.130 0.000 2.119 275 A HA 0.304 4.622 4.320 -0.002 0.000 0.216 275 A C 0.687 178.351 177.584 0.133 0.000 1.152 275 A CA -0.060 52.044 52.037 0.111 0.000 0.708 275 A CB -0.369 18.693 19.000 0.103 0.000 0.805 275 A HN 0.445 nan 8.150 nan 0.000 0.460 276 F N 1.373 121.339 119.950 0.027 0.000 2.438 276 F HA 0.422 4.948 4.527 -0.002 0.000 0.356 276 F C -2.406 173.402 175.800 0.014 0.000 1.099 276 F CA -2.794 55.218 58.000 0.019 0.000 1.185 276 F CB 0.750 39.764 39.000 0.022 0.000 1.115 276 F HN -0.065 nan 8.300 nan 0.000 0.526 277 P HA 0.196 nan 4.420 nan 0.000 0.263 277 P C 0.396 177.555 177.300 -0.236 0.000 1.195 277 P CA 1.225 64.118 63.100 -0.345 0.000 0.762 277 P CB 0.582 32.032 31.700 -0.417 0.000 0.799 278 G N 2.164 110.926 108.800 -0.064 0.000 2.213 278 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.236 278 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.236 278 G C 0.251 175.154 174.900 0.006 0.000 0.991 278 G CA -0.017 45.088 45.100 0.009 0.000 0.629 278 G HN 0.861 nan 8.290 nan 0.000 0.517 279 A N 0.001 122.858 122.820 0.061 0.000 2.318 279 A HA 0.820 5.138 4.320 -0.002 0.000 0.324 279 A C -0.257 177.329 177.584 0.004 0.000 1.170 279 A CA -0.203 51.865 52.037 0.052 0.000 0.810 279 A CB 1.989 21.107 19.000 0.198 0.000 1.198 279 A HN 1.150 nan 8.150 nan 0.000 0.484 280 V N 3.255 123.129 119.914 -0.067 0.000 2.448 280 V HA 0.318 4.437 4.120 -0.002 0.000 0.295 280 V C -0.340 175.843 176.094 0.148 0.000 1.025 280 V CA -0.576 61.744 62.300 0.033 0.000 0.859 280 V CB 1.384 33.223 31.823 0.027 0.000 0.988 280 V HN 0.826 nan 8.190 nan 0.000 0.431 281 L N 4.713 126.026 121.223 0.150 0.000 2.369 281 L HA 0.380 4.719 4.340 -0.002 0.000 0.279 281 L C 0.300 177.280 176.870 0.184 0.000 1.108 281 L CA 0.797 55.733 54.840 0.160 0.000 0.852 281 L CB 0.302 42.437 42.059 0.126 0.000 1.169 281 L HN 0.711 nan 8.230 nan 0.000 0.452 282 E N 4.098 124.424 120.200 0.211 0.000 2.489 282 E HA 0.238 4.586 4.350 -0.002 0.000 0.232 282 E C -1.305 175.390 176.600 0.158 0.000 0.990 282 E CA -0.153 56.351 56.400 0.174 0.000 0.768 282 E CB 0.601 30.412 29.700 0.186 0.000 1.270 282 E HN 0.434 nan 8.360 nan 0.000 0.423 283 D N 2.474 122.948 120.400 0.124 0.000 2.337 283 D HA 0.122 4.760 4.640 -0.002 0.000 0.238 283 D C -1.689 174.662 176.300 0.085 0.000 1.331 283 D CA -0.375 53.697 54.000 0.121 0.000 0.967 283 D CB 0.792 41.668 40.800 0.126 0.000 1.382 283 D HN 0.219 nan 8.370 nan 0.000 0.549 284 D N 2.971 123.410 120.400 0.066 0.000 2.472 284 D HA 0.033 4.672 4.640 -0.002 0.000 0.248 284 D C 1.352 177.656 176.300 0.007 0.000 1.271 284 D CA -0.492 53.532 54.000 0.039 0.000 0.888 284 D CB 0.883 41.726 40.800 0.072 0.000 1.337 284 D HN 0.084 nan 8.370 nan 0.000 0.526 285 V N 1.153 121.078 119.914 0.019 0.000 2.913 285 V HA 0.043 4.162 4.120 -0.002 0.000 0.260 285 V C 1.931 177.999 176.094 -0.044 0.000 1.098 285 V CA 1.665 63.984 62.300 0.032 0.000 1.121 285 V CB -0.676 31.181 31.823 0.056 0.000 0.714 285 V HN 0.389 nan 8.190 nan 0.000 0.487 286 A N 0.014 122.745 122.820 -0.149 0.000 2.066 286 A HA -0.047 4.272 4.320 -0.002 0.000 0.218 286 A C 1.698 179.024 177.584 -0.430 0.000 1.157 286 A CA 1.560 53.414 52.037 -0.305 0.000 0.670 286 A CB -0.753 17.993 19.000 -0.422 0.000 0.804 286 A HN 0.827 nan 8.150 nan 0.000 0.453 287 H N -1.596 117.462 119.070 -0.020 0.000 2.512 287 H HA 0.350 4.905 4.556 -0.002 0.000 0.276 287 H C -0.382 174.894 175.328 -0.087 0.000 1.126 287 H CA -0.204 55.818 56.048 -0.042 0.000 1.060 287 H CB 0.217 29.954 29.762 -0.042 0.000 1.646 287 H HN 0.511 nan 8.280 nan 0.000 0.571 288 Q N 0.901 120.686 119.800 -0.026 0.000 2.468 288 Q HA -0.150 4.188 4.340 -0.002 0.000 0.289 288 Q C -0.789 174.912 176.000 -0.499 0.000 1.299 288 Q CA 0.176 55.902 55.803 -0.128 0.000 0.838 288 Q CB -0.850 27.845 28.738 -0.071 0.000 1.195 288 Q HN 0.463 nan 8.270 nan 0.000 0.456 289 I N 1.706 122.097 120.570 -0.299 0.000 2.315 289 I HA 0.382 4.551 4.170 -0.002 0.000 0.291 289 I C 0.101 176.088 176.117 -0.216 0.000 1.006 289 I CA -0.199 60.907 61.300 -0.324 0.000 1.265 289 I CB -0.177 37.771 38.000 -0.087 0.000 1.387 289 I HN 0.143 nan 8.210 nan 0.000 0.475 290 Y N 4.600 124.925 120.300 0.041 0.000 2.624 290 Y HA 0.630 5.179 4.550 -0.002 0.000 0.334 290 Y C -3.123 172.845 175.900 0.113 0.000 1.155 290 Y CA -3.344 54.804 58.100 0.080 0.000 1.046 290 Y CB 0.303 38.775 38.460 0.020 0.000 1.316 290 Y HN 0.284 nan 8.280 nan 0.000 0.457 291 P HA 0.219 nan 4.420 nan 0.000 0.268 291 P C -1.216 176.334 177.300 0.418 0.000 1.205 291 P CA 0.041 63.340 63.100 0.332 0.000 0.771 291 P CB 0.583 32.514 31.700 0.385 0.000 0.858 292 Q N 0.954 120.876 119.800 0.203 0.000 2.305 292 Q HA 0.485 4.823 4.340 -0.002 0.000 0.271 292 Q C 0.757 176.830 176.000 0.122 0.000 1.046 292 Q CA -0.730 55.203 55.803 0.216 0.000 0.798 292 Q CB 2.151 30.974 28.738 0.141 0.000 1.286 292 Q HN 0.390 nan 8.270 nan 0.000 0.435 293 A N 3.180 126.099 122.820 0.165 0.000 1.927 293 A HA -0.227 4.091 4.320 -0.002 0.000 0.220 293 A C 1.713 179.340 177.584 0.071 0.000 1.185 293 A CA 2.215 54.323 52.037 0.119 0.000 0.639 293 A CB -0.874 18.212 19.000 0.144 0.000 0.820 293 A HN 0.870 nan 8.150 nan 0.000 0.451 294 I N -3.479 117.126 120.570 0.059 0.000 2.676 294 I HA -0.117 4.051 4.170 -0.002 0.000 0.259 294 I C 1.369 177.481 176.117 -0.009 0.000 1.194 294 I CA 1.722 63.040 61.300 0.029 0.000 1.473 294 I CB -0.496 37.521 38.000 0.029 0.000 1.096 294 I HN 0.084 nan 8.210 nan 0.000 0.443 295 N N 1.985 120.658 118.700 -0.046 0.000 2.416 295 N HA 0.076 4.815 4.740 -0.002 0.000 0.177 295 N C 1.854 177.259 175.510 -0.175 0.000 1.036 295 N CA 1.342 54.313 53.050 -0.131 0.000 0.901 295 N CB 0.130 38.492 38.487 -0.208 0.000 0.976 295 N HN 0.557 nan 8.380 nan 0.000 0.444 296 A N 0.399 123.163 122.820 -0.093 0.000 2.081 296 A HA 0.140 4.458 4.320 -0.002 0.000 0.214 296 A C 0.922 178.582 177.584 0.125 0.000 1.158 296 A CA -0.048 52.030 52.037 0.068 0.000 0.724 296 A CB -0.022 19.102 19.000 0.207 0.000 0.826 296 A HN -0.004 nan 8.150 nan 0.000 0.463 297 V N 0.340 120.288 119.914 0.057 0.000 2.694 297 V HA 0.365 4.483 4.120 -0.002 0.000 0.306 297 V C 1.702 177.818 176.094 0.036 0.000 1.054 297 V CA 1.432 63.758 62.300 0.044 0.000 1.161 297 V CB 0.146 31.986 31.823 0.027 0.000 0.916 297 V HN 1.119 nan 8.190 nan 0.000 0.490 298 G N 3.729 112.545 108.800 0.027 0.000 2.225 298 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.254 298 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.254 298 G C 0.438 175.338 174.900 0.001 0.000 0.988 298 G CA 0.335 45.439 45.100 0.006 0.000 0.625 298 G HN 1.086 nan 8.290 nan 0.000 0.527 299 S N -0.654 115.077 115.700 0.052 0.000 2.509 299 S HA 0.678 5.146 4.470 -0.002 0.000 0.297 299 S C 1.270 175.863 174.600 -0.011 0.000 1.118 299 S CA -0.306 57.931 58.200 0.061 0.000 1.074 299 S CB 1.288 64.651 63.200 0.271 0.000 1.038 299 S HN 0.343 nan 8.310 nan 0.000 0.498 300 R N 1.557 121.958 120.500 -0.165 0.000 2.310 300 R HA 0.171 4.510 4.340 -0.002 0.000 0.202 300 R C -0.338 175.887 176.300 -0.125 0.000 0.933 300 R CA 0.169 56.097 56.100 -0.286 0.000 1.054 300 R CB 0.092 29.862 30.300 -0.883 0.000 0.985 300 R HN 0.601 nan 8.270 nan 0.000 0.489 301 D N 0.406 120.683 120.400 -0.206 0.000 2.312 301 D HA 0.123 4.762 4.640 -0.002 0.000 0.248 301 D C -0.237 175.741 176.300 -0.537 0.000 1.086 301 D CA 0.295 54.054 54.000 -0.403 0.000 0.948 301 D CB 1.669 42.067 40.800 -0.671 0.000 1.162 301 D HN -0.168 nan 8.370 nan 0.000 0.446 302 T N 1.495 115.789 114.554 -0.433 0.000 2.749 302 T HA 0.380 4.729 4.350 -0.002 0.000 0.287 302 T C -0.241 174.231 174.700 -0.379 0.000 0.970 302 T CA -0.436 61.497 62.100 -0.278 0.000 0.980 302 T CB 0.106 68.937 68.868 -0.061 0.000 0.924 302 T HN 0.060 nan 8.240 nan 0.000 0.456 303 F N 2.231 122.213 119.950 0.055 0.000 2.420 303 F HA 0.598 5.123 4.527 -0.003 0.000 0.342 303 F C 0.146 175.989 175.800 0.072 0.000 1.113 303 F CA -0.963 57.079 58.000 0.070 0.000 1.059 303 F CB 1.204 40.249 39.000 0.075 0.000 1.128 303 F HN 0.172 nan 8.300 nan 0.000 0.475 304 V N 2.132 122.195 119.914 0.248 0.000 2.604 304 V HA 0.961 5.079 4.120 -0.002 0.000 0.305 304 V C 0.072 176.305 176.094 0.230 0.000 1.043 304 V CA -0.515 61.901 62.300 0.193 0.000 0.888 304 V CB 1.262 33.164 31.823 0.130 0.000 0.995 304 V HN 0.999 nan 8.190 nan 0.000 0.429 305 G N 2.075 111.031 108.800 0.260 0.000 2.664 305 G HA2 0.527 4.486 3.960 -0.002 0.000 0.303 305 G HA3 0.527 4.486 3.960 -0.002 0.000 0.303 305 G C -0.401 174.650 174.900 0.253 0.000 1.243 305 G CA -0.756 44.498 45.100 0.255 0.000 0.826 305 G HN 0.396 nan 8.290 nan 0.000 0.498 306 R N -1.009 119.620 120.500 0.215 0.000 3.722 306 R HA -0.167 4.171 4.340 -0.002 0.000 0.284 306 R C 0.290 176.673 176.300 0.138 0.000 1.165 306 R CA 0.627 56.812 56.100 0.142 0.000 0.779 306 R CB -2.280 28.076 30.300 0.093 0.000 1.179 306 R HN 0.541 nan 8.270 nan 0.000 0.491 307 I N 2.438 123.085 120.570 0.129 0.000 2.517 307 I HA 0.069 4.237 4.170 -0.002 0.000 0.285 307 I C 1.206 177.370 176.117 0.079 0.000 1.106 307 I CA 0.422 61.784 61.300 0.103 0.000 1.402 307 I CB 0.333 38.380 38.000 0.079 0.000 1.399 307 I HN 0.110 nan 8.210 nan 0.000 0.535 308 R N 5.559 126.113 120.500 0.090 0.000 2.663 308 R HA 0.436 4.774 4.340 -0.002 0.000 0.267 308 R C -1.523 174.836 176.300 0.098 0.000 1.038 308 R CA -1.223 54.925 56.100 0.080 0.000 0.886 308 R CB 1.456 31.807 30.300 0.084 0.000 1.249 308 R HN 0.491 nan 8.270 nan 0.000 0.463 309 K N 1.255 121.692 120.400 0.062 0.000 2.258 309 K HA 0.108 4.426 4.320 -0.002 0.000 0.264 309 K C -0.461 176.235 176.600 0.158 0.000 1.007 309 K CA -0.580 55.741 56.287 0.057 0.000 0.941 309 K CB 0.755 33.259 32.500 0.006 0.000 0.966 309 K HN 0.575 nan 8.250 nan 0.000 0.480 310 D N 1.877 122.381 120.400 0.173 0.000 2.423 310 D HA -0.040 4.599 4.640 -0.002 0.000 0.238 310 D C 0.900 177.295 176.300 0.158 0.000 1.142 310 D CA -0.050 54.117 54.000 0.279 0.000 0.884 310 D CB 0.807 41.769 40.800 0.270 0.000 1.199 310 D HN 0.546 nan 8.370 nan 0.000 0.438 311 L N 2.219 123.525 121.223 0.138 0.000 2.456 311 L HA -0.084 4.254 4.340 -0.002 0.000 0.224 311 L C 1.192 178.093 176.870 0.052 0.000 1.148 311 L CA 0.783 55.664 54.840 0.068 0.000 0.825 311 L CB -0.085 41.996 42.059 0.037 0.000 0.937 311 L HN 0.426 nan 8.230 nan 0.000 0.450 312 D N -1.257 119.182 120.400 0.066 0.000 2.135 312 D HA 0.132 4.771 4.640 -0.002 0.000 0.318 312 D C 0.687 177.017 176.300 0.050 0.000 1.109 312 D CA 0.170 54.197 54.000 0.046 0.000 0.952 312 D CB 0.478 41.299 40.800 0.035 0.000 1.816 312 D HN 0.074 nan 8.370 nan 0.000 0.528 313 A N 2.106 124.971 122.820 0.075 0.000 2.347 313 A HA 0.168 4.486 4.320 -0.002 0.000 0.287 313 A C 1.241 178.856 177.584 0.051 0.000 1.199 313 A CA -0.049 52.033 52.037 0.075 0.000 0.851 313 A CB 0.815 19.892 19.000 0.129 0.000 1.118 313 A HN 0.149 nan 8.150 nan 0.000 0.525 314 E N 2.712 122.927 120.200 0.026 0.000 2.114 314 E HA -0.243 4.106 4.350 -0.002 0.000 0.199 314 E C 0.978 177.564 176.600 -0.023 0.000 1.008 314 E CA 2.015 58.417 56.400 0.002 0.000 0.810 314 E CB -0.035 29.666 29.700 0.001 0.000 0.739 314 E HN 0.733 nan 8.360 nan 0.000 0.456 315 K N -0.194 120.191 120.400 -0.026 0.000 2.372 315 K HA 0.200 4.519 4.320 -0.002 0.000 0.200 315 K C 0.129 176.660 176.600 -0.114 0.000 1.022 315 K CA 0.101 56.347 56.287 -0.069 0.000 1.125 315 K CB 1.319 33.790 32.500 -0.049 0.000 0.855 315 K HN 0.080 nan 8.250 nan 0.000 0.524 316 G N 1.250 110.006 108.800 -0.072 0.000 2.372 316 G HA2 0.535 4.494 3.960 -0.002 0.000 0.283 316 G HA3 0.535 4.494 3.960 -0.002 0.000 0.283 316 G C -0.526 174.267 174.900 -0.179 0.000 1.177 316 G CA -0.397 44.618 45.100 -0.141 0.000 0.842 316 G HN 0.077 nan 8.290 nan 0.000 0.503 317 I N 1.906 122.246 120.570 -0.384 0.000 2.569 317 I HA 0.271 4.439 4.170 -0.002 0.000 0.290 317 I C -0.708 175.246 176.117 -0.272 0.000 1.088 317 I CA -0.921 60.237 61.300 -0.237 0.000 1.047 317 I CB 2.293 40.182 38.000 -0.186 0.000 1.237 317 I HN 0.435 nan 8.210 nan 0.000 0.421 318 H N 7.172 126.317 119.070 0.126 0.000 2.463 318 H HA 0.735 5.289 4.556 -0.003 0.000 0.332 318 H C -0.470 174.932 175.328 0.124 0.000 1.127 318 H CA -0.515 55.639 56.048 0.177 0.000 1.238 318 H CB 2.114 31.991 29.762 0.192 0.000 1.478 318 H HN 0.592 nan 8.280 nan 0.000 0.499 319 M N 0.927 120.684 119.600 0.262 0.000 2.755 319 M HA 0.396 4.874 4.480 -0.002 0.000 0.273 319 M C -1.898 174.594 176.300 0.320 0.000 1.278 319 M CA -0.974 54.468 55.300 0.236 0.000 0.819 319 M CB 3.674 36.365 32.600 0.152 0.000 1.694 319 M HN 0.570 nan 8.290 nan 0.000 0.460 320 W N 2.350 123.688 121.300 0.063 0.000 2.538 320 W HA 0.708 5.366 4.660 -0.003 0.000 0.322 320 W C -2.615 173.948 176.519 0.073 0.000 1.028 320 W CA -0.693 56.673 57.345 0.036 0.000 1.228 320 W CB 1.893 31.348 29.460 -0.008 0.000 1.356 320 W HN 0.554 nan 8.180 nan 0.000 0.452 321 V N 6.816 126.536 119.914 -0.324 0.000 2.531 321 V HA 0.440 4.559 4.120 -0.002 0.000 0.301 321 V C -0.446 175.442 176.094 -0.343 0.000 1.034 321 V CA -0.706 61.478 62.300 -0.193 0.000 0.865 321 V CB 1.688 33.460 31.823 -0.085 0.000 0.995 321 V HN 0.299 nan 8.190 nan 0.000 0.424 322 V N 3.506 123.347 119.914 -0.123 0.000 2.656 322 V HA 0.814 4.932 4.120 -0.002 0.000 0.307 322 V C -0.261 175.907 176.094 0.122 0.000 1.051 322 V CA -0.275 61.996 62.300 -0.048 0.000 0.893 322 V CB 2.134 33.966 31.823 0.015 0.000 0.999 322 V HN 0.860 nan 8.190 nan 0.000 0.426 323 S N 1.656 117.411 115.700 0.092 0.000 2.537 323 S HA 0.329 4.797 4.470 -0.002 0.000 0.271 323 S C -1.549 173.087 174.600 0.060 0.000 1.148 323 S CA -0.634 57.632 58.200 0.109 0.000 0.868 323 S CB 1.750 64.982 63.200 0.053 0.000 1.115 323 S HN 0.899 nan 8.310 nan 0.000 0.461 324 D N 2.408 122.852 120.400 0.073 0.000 2.412 324 D HA 0.073 4.712 4.640 -0.002 0.000 0.257 324 D C 1.354 177.625 176.300 -0.048 0.000 1.217 324 D CA 0.129 54.140 54.000 0.018 0.000 0.897 324 D CB 0.506 41.336 40.800 0.050 0.000 1.132 324 D HN 0.652 nan 8.370 nan 0.000 0.493 325 N N 4.143 122.737 118.700 -0.177 0.000 2.457 325 N HA -0.117 4.621 4.740 -0.002 0.000 0.180 325 N C 1.653 177.091 175.510 -0.120 0.000 1.050 325 N CA 0.350 53.228 53.050 -0.285 0.000 0.906 325 N CB -0.001 38.005 38.487 -0.802 0.000 0.968 325 N HN 0.448 nan 8.380 nan 0.000 0.445 326 L N 0.011 121.198 121.223 -0.059 0.000 2.418 326 L HA 0.164 4.503 4.340 -0.002 0.000 0.218 326 L C 1.955 178.851 176.870 0.045 0.000 1.125 326 L CA 0.252 55.090 54.840 -0.003 0.000 0.835 326 L CB -0.113 41.947 42.059 0.002 0.000 0.953 326 L HN 0.053 nan 8.230 nan 0.000 0.454 327 L N -0.652 120.608 121.223 0.062 0.000 2.597 327 L HA 0.074 4.413 4.340 -0.002 0.000 0.188 327 L C 2.282 179.290 176.870 0.231 0.000 1.333 327 L CA 0.112 55.039 54.840 0.144 0.000 1.543 327 L CB -0.511 41.604 42.059 0.093 0.000 1.504 327 L HN -0.091 nan 8.230 nan 0.000 0.813 328 K N 1.057 121.604 120.400 0.245 0.000 2.152 328 K HA -0.103 4.215 4.320 -0.002 0.000 0.206 328 K C 1.606 178.268 176.600 0.103 0.000 1.048 328 K CA 1.534 57.976 56.287 0.259 0.000 0.933 328 K CB -0.782 31.856 32.500 0.230 0.000 0.721 328 K HN 0.424 nan 8.250 nan 0.000 0.447 329 G N -1.746 107.088 108.800 0.058 0.000 2.776 329 G HA2 0.224 4.183 3.960 -0.002 0.000 0.209 329 G HA3 0.224 4.183 3.960 -0.002 0.000 0.209 329 G C 0.681 175.594 174.900 0.021 0.000 1.145 329 G CA 0.720 45.831 45.100 0.018 0.000 0.791 329 G HN 0.502 nan 8.290 nan 0.000 0.530 330 A N -0.601 122.245 122.820 0.043 0.000 1.508 330 A HA 0.683 5.002 4.320 -0.002 0.000 0.143 330 A C 2.068 179.688 177.584 0.060 0.000 1.532 330 A CA 1.105 53.167 52.037 0.042 0.000 2.572 330 A CB -1.049 17.972 19.000 0.035 0.000 2.693 330 A HN 0.727 nan 8.150 nan 0.000 1.315 331 A N -0.906 121.967 122.820 0.088 0.000 1.908 331 A HA -0.131 4.187 4.320 -0.002 0.000 0.218 331 A C 2.101 179.792 177.584 0.179 0.000 1.181 331 A CA 1.862 53.967 52.037 0.114 0.000 0.627 331 A CB -1.074 17.994 19.000 0.114 0.000 0.818 331 A HN 0.977 nan 8.150 nan 0.000 0.445 332 W N 0.662 121.967 121.300 0.008 0.000 2.379 332 W HA -0.203 4.455 4.660 -0.003 0.000 0.307 332 W C 1.906 178.428 176.519 0.005 0.000 1.200 332 W CA 1.562 58.911 57.345 0.007 0.000 1.297 332 W CB -0.312 29.148 29.460 -0.000 0.000 1.140 332 W HN 0.491 nan 8.180 nan 0.000 0.507 333 N N 0.444 119.016 118.700 -0.214 0.000 2.094 333 N HA -0.198 4.541 4.740 -0.002 0.000 0.191 333 N C 1.868 177.216 175.510 -0.271 0.000 1.023 333 N CA 2.732 55.586 53.050 -0.327 0.000 0.857 333 N CB -0.543 37.862 38.487 -0.138 0.000 1.013 333 N HN -0.064 nan 8.380 nan 0.000 0.426 334 S N -0.956 114.663 115.700 -0.134 0.000 2.355 334 S HA -0.065 4.403 4.470 -0.002 0.000 0.222 334 S C 2.020 176.555 174.600 -0.109 0.000 1.031 334 S CA 1.022 59.170 58.200 -0.086 0.000 0.993 334 S CB -0.336 62.860 63.200 -0.008 0.000 0.859 334 S HN 0.180 nan 8.310 nan 0.000 0.453 335 V N 1.722 121.582 119.914 -0.089 0.000 2.407 335 V HA -0.206 3.912 4.120 -0.002 0.000 0.248 335 V C 2.529 178.486 176.094 -0.229 0.000 1.055 335 V CA 1.670 63.932 62.300 -0.063 0.000 1.049 335 V CB -0.635 31.264 31.823 0.125 0.000 0.662 335 V HN 0.470 nan 8.190 nan 0.000 0.455 336 Q N -0.596 118.859 119.800 -0.574 0.000 2.084 336 Q HA -0.193 4.146 4.340 -0.002 0.000 0.202 336 Q C 2.256 178.062 176.000 -0.324 0.000 0.978 336 Q CA 1.828 57.234 55.803 -0.662 0.000 0.844 336 Q CB -0.165 27.915 28.738 -1.097 0.000 0.898 336 Q HN 0.621 nan 8.270 nan 0.000 0.426 337 I N 0.222 120.634 120.570 -0.263 0.000 2.226 337 I HA -0.306 3.863 4.170 -0.002 0.000 0.245 337 I C 2.369 178.410 176.117 -0.127 0.000 1.100 337 I CA 1.048 62.245 61.300 -0.171 0.000 1.374 337 I CB -0.371 37.540 38.000 -0.148 0.000 1.057 337 I HN 0.211 nan 8.210 nan 0.000 0.413 338 A N 0.314 123.067 122.820 -0.111 0.000 1.908 338 A HA -0.255 4.063 4.320 -0.002 0.000 0.218 338 A C 2.225 179.799 177.584 -0.017 0.000 1.181 338 A CA 1.907 53.899 52.037 -0.075 0.000 0.627 338 A CB -0.622 18.348 19.000 -0.050 0.000 0.818 338 A HN 0.468 nan 8.150 nan 0.000 0.445 339 E N -0.978 119.219 120.200 -0.004 0.000 2.106 339 E HA -0.107 4.241 4.350 -0.002 0.000 0.192 339 E C 2.074 178.720 176.600 0.076 0.000 0.984 339 E CA 1.493 57.939 56.400 0.077 0.000 0.806 339 E CB -0.244 29.491 29.700 0.058 0.000 0.750 339 E HN 0.654 nan 8.360 nan 0.000 0.458 340 T N 1.609 116.159 114.554 -0.008 0.000 2.777 340 T HA -0.093 4.256 4.350 -0.002 0.000 0.266 340 T C 1.997 176.697 174.700 0.000 0.000 1.040 340 T CA 0.674 62.764 62.100 -0.017 0.000 1.141 340 T CB -0.177 68.656 68.868 -0.059 0.000 0.868 340 T HN 0.078 nan 8.240 nan 0.000 0.444 341 L N 0.362 121.579 121.223 -0.010 0.000 2.079 341 L HA -0.161 4.177 4.340 -0.002 0.000 0.210 341 L C 2.637 179.546 176.870 0.066 0.000 1.081 341 L CA 1.597 56.435 54.840 -0.004 0.000 0.752 341 L CB -0.560 41.451 42.059 -0.080 0.000 0.896 341 L HN 0.362 nan 8.230 nan 0.000 0.433 342 H N 0.379 119.463 119.070 0.024 0.000 2.326 342 H HA -0.149 4.405 4.556 -0.003 0.000 0.301 342 H C 2.075 177.467 175.328 0.106 0.000 1.081 342 H CA 1.882 58.008 56.048 0.130 0.000 1.334 342 H CB 0.054 29.952 29.762 0.226 0.000 1.385 342 H HN 0.292 nan 8.280 nan 0.000 0.504 343 E N 0.014 120.138 120.200 -0.126 0.000 2.153 343 E HA -0.098 4.251 4.350 -0.002 0.000 0.194 343 E C 1.929 178.462 176.600 -0.112 0.000 0.988 343 E CA 0.728 57.017 56.400 -0.183 0.000 0.811 343 E CB 0.095 29.764 29.700 -0.053 0.000 0.746 343 E HN 0.437 nan 8.360 nan 0.000 0.466 344 R N -0.275 120.195 120.500 -0.049 0.000 2.317 344 R HA 0.076 4.415 4.340 -0.002 0.000 0.208 344 R C 0.708 177.004 176.300 -0.007 0.000 0.914 344 R CA 0.537 56.625 56.100 -0.020 0.000 1.060 344 R CB 0.580 30.883 30.300 0.004 0.000 1.015 344 R HN 0.200 nan 8.270 nan 0.000 0.498 345 G N 1.721 110.515 108.800 -0.011 0.000 2.272 345 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.280 345 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.280 345 G C 0.397 175.337 174.900 0.068 0.000 1.067 345 G CA -0.000 45.119 45.100 0.032 0.000 0.902 345 G HN 0.325 nan 8.290 nan 0.000 0.500 346 L N -0.829 120.446 121.223 0.088 0.000 2.640 346 L HA 0.212 4.550 4.340 -0.002 0.000 0.230 346 L C 0.886 177.857 176.870 0.168 0.000 1.123 346 L CA -0.092 54.836 54.840 0.146 0.000 0.900 346 L CB 0.681 42.849 42.059 0.181 0.000 1.146 346 L HN 0.150 nan 8.230 nan 0.000 0.484 347 V N 3.252 123.220 119.914 0.090 0.000 2.339 347 V HA 0.314 4.433 4.120 -0.002 0.000 0.261 347 V C 0.262 176.408 176.094 0.087 0.000 1.058 347 V CA -0.351 61.957 62.300 0.012 0.000 0.897 347 V CB 0.041 31.737 31.823 -0.213 0.000 1.052 347 V HN 0.378 nan 8.190 nan 0.000 0.480 348 R N 0.000 120.548 120.500 0.080 0.000 2.786 348 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 348 R CA 0.000 56.147 56.100 0.079 0.000 0.921 348 R CB 0.000 30.341 30.300 0.069 0.000 0.687 348 R HN 0.000 nan 8.270 nan 0.000 0.535