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 1bhj_1_B DATA FIRST_RESID 1 DATA SEQUENCE VDSVYRTRSL GVAAEGIPDQ YADGEAARVW QLYIGDTRSR TAEYKAWLLG DATA SEQUENCE LLRQHGCHRV LDVACGTGVD SIMLVEEGFS VTSVDASDKM LKYALKERWN DATA SEQUENCE RRKEPAFDKW VIEEANWLTL DKDVPAGDGF DAVICLGNSF AHLPDSKGDQ DATA SEQUENCE SEHRLALKNI ASMVRPGGLL VIDHRNYDYI LSTGCAPPGK NIYYKSDLTK DATA SEQUENCE DITTSVLTVN NKAHMVTLDY TVQVPGAGRD GAPGFSKFRL SYYPHCLASF DATA SEQUENCE TELVQEAFGG RCQHSVLGDF KPYRPGQAYV PCYFIHVLKK TG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.073 176.094 -0.034 0.000 1.182 1 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 1 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 2 D N 1.456 121.825 120.400 -0.052 0.000 2.720 2 D HA 0.922 5.562 4.640 -0.000 0.000 0.232 2 D C -0.308 175.915 176.300 -0.129 0.000 1.173 2 D CA 0.384 54.339 54.000 -0.074 0.000 1.082 2 D CB 2.044 42.803 40.800 -0.068 0.000 1.235 2 D HN 0.802 nan 8.370 nan 0.000 0.636 3 S N -1.229 114.364 115.700 -0.179 0.000 2.714 3 S HA 0.439 4.909 4.470 -0.000 0.000 0.284 3 S C -2.143 172.260 174.600 -0.328 0.000 1.019 3 S CA -0.325 57.669 58.200 -0.344 0.000 0.856 3 S CB 0.454 63.341 63.200 -0.521 0.000 1.075 3 S HN 0.768 nan 8.310 nan 0.000 0.455 4 V N 1.060 120.733 119.914 -0.402 0.000 3.535 4 V HA 0.451 4.571 4.120 -0.000 0.000 0.439 4 V C -1.185 174.820 176.094 -0.148 0.000 1.462 4 V CA -0.754 61.414 62.300 -0.220 0.000 1.966 4 V CB -0.939 30.819 31.823 -0.108 0.000 1.026 4 V HN 0.766 nan 8.190 nan 0.000 0.579 5 Y N 1.741 122.040 120.300 -0.003 0.000 2.804 5 Y HA 0.373 4.923 4.550 -0.000 0.000 0.338 5 Y C 1.051 176.948 175.900 -0.005 0.000 1.252 5 Y CA 0.444 58.541 58.100 -0.005 0.000 1.576 5 Y CB 0.157 38.613 38.460 -0.006 0.000 1.223 5 Y HN 0.831 nan 8.280 nan 0.000 0.536 6 R N 1.074 121.660 120.500 0.144 0.000 2.407 6 R HA 0.363 4.703 4.340 -0.000 0.000 0.303 6 R C 0.832 177.164 176.300 0.053 0.000 0.981 6 R CA -0.287 55.858 56.100 0.074 0.000 0.905 6 R CB 1.031 31.358 30.300 0.046 0.000 1.099 6 R HN 0.654 nan 8.270 nan 0.000 0.459 7 T N 1.672 116.241 114.554 0.024 0.000 2.565 7 T HA -0.179 4.171 4.350 -0.000 0.000 0.265 7 T C 0.332 175.025 174.700 -0.012 0.000 1.082 7 T CA 1.611 63.711 62.100 0.000 0.000 1.173 7 T CB -0.169 68.690 68.868 -0.016 0.000 0.864 7 T HN 0.459 nan 8.240 nan 0.000 0.425 8 R N 0.768 121.253 120.500 -0.024 0.000 2.637 8 R HA 0.471 4.811 4.340 -0.000 0.000 0.291 8 R C -0.349 175.936 176.300 -0.025 0.000 0.963 8 R CA -0.337 55.743 56.100 -0.033 0.000 0.901 8 R CB 1.650 31.916 30.300 -0.057 0.000 1.160 8 R HN 0.168 nan 8.270 nan 0.000 0.457 9 S N 1.601 117.290 115.700 -0.017 0.000 2.572 9 S HA 0.066 4.536 4.470 -0.000 0.000 0.267 9 S C -0.255 174.336 174.600 -0.016 0.000 1.361 9 S CA -0.376 57.819 58.200 -0.008 0.000 1.009 9 S CB 0.348 63.544 63.200 -0.006 0.000 0.888 9 S HN 0.292 nan 8.310 nan 0.000 0.553 10 L N 2.943 124.166 121.223 0.001 0.000 2.315 10 L HA 0.479 4.819 4.340 -0.000 0.000 0.283 10 L C 1.200 178.074 176.870 0.007 0.000 1.089 10 L CA 1.316 56.164 54.840 0.013 0.000 0.833 10 L CB 0.177 42.265 42.059 0.048 0.000 1.170 10 L HN 0.929 nan 8.230 nan 0.000 0.442 11 G N 2.944 111.742 108.800 -0.004 0.000 2.134 11 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.209 11 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.209 11 G C -0.211 174.676 174.900 -0.021 0.000 0.993 11 G CA -0.059 45.037 45.100 -0.007 0.000 0.669 11 G HN 0.931 nan 8.290 nan 0.000 0.519 12 V N -2.738 117.157 119.914 -0.032 0.000 2.914 12 V HA 1.033 5.153 4.120 -0.000 0.000 0.314 12 V C 0.133 176.200 176.094 -0.045 0.000 1.084 12 V CA -0.262 62.018 62.300 -0.034 0.000 0.963 12 V CB 1.867 33.673 31.823 -0.029 0.000 1.025 12 V HN 1.844 nan 8.190 nan 0.000 0.432 13 A N 2.361 125.156 122.820 -0.042 0.000 2.435 13 A HA 1.082 5.402 4.320 -0.000 0.000 0.296 13 A C -0.186 177.373 177.584 -0.042 0.000 1.147 13 A CA -0.468 51.541 52.037 -0.046 0.000 0.775 13 A CB 1.835 20.808 19.000 -0.045 0.000 1.340 13 A HN 2.492 nan 8.150 nan 0.000 0.427 14 A N 0.954 123.748 122.820 -0.043 0.000 2.398 14 A HA 0.645 4.965 4.320 -0.000 0.000 0.301 14 A C -0.377 177.185 177.584 -0.037 0.000 1.041 14 A CA -0.639 51.375 52.037 -0.038 0.000 0.711 14 A CB 0.752 19.730 19.000 -0.038 0.000 1.240 14 A HN 0.893 nan 8.150 nan 0.000 0.420 15 E N 1.371 121.550 120.200 -0.034 0.000 2.398 15 E HA 0.406 4.756 4.350 -0.000 0.000 0.263 15 E C 0.870 177.451 176.600 -0.031 0.000 1.046 15 E CA 0.392 56.772 56.400 -0.034 0.000 0.908 15 E CB 0.758 30.439 29.700 -0.033 0.000 0.963 15 E HN 1.915 nan 8.360 nan 0.000 0.431 16 G N 2.444 111.225 108.800 -0.031 0.000 2.284 16 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.230 16 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.230 16 G C 0.330 175.213 174.900 -0.027 0.000 1.021 16 G CA 0.150 45.234 45.100 -0.027 0.000 0.619 16 G HN 0.823 nan 8.290 nan 0.000 0.510 17 I N -0.719 119.832 120.570 -0.032 0.000 2.509 17 I HA 0.740 4.910 4.170 -0.000 0.000 0.293 17 I C -2.510 173.584 176.117 -0.038 0.000 1.020 17 I CA -2.882 58.397 61.300 -0.034 0.000 1.088 17 I CB 1.992 39.969 38.000 -0.037 0.000 1.267 17 I HN -0.112 nan 8.210 nan 0.000 0.430 18 P HA 0.088 nan 4.420 nan 0.000 0.266 18 P C -1.029 176.241 177.300 -0.051 0.000 1.195 18 P CA 0.119 63.198 63.100 -0.034 0.000 0.768 18 P CB 0.344 32.030 31.700 -0.023 0.000 0.838 19 D N 2.382 122.754 120.400 -0.046 0.000 2.455 19 D HA -0.026 4.614 4.640 -0.000 0.000 0.241 19 D C 1.322 177.565 176.300 -0.096 0.000 1.138 19 D CA 0.151 54.113 54.000 -0.063 0.000 0.877 19 D CB 0.480 41.256 40.800 -0.040 0.000 1.187 19 D HN 0.457 nan 8.370 nan 0.000 0.451 20 Q N 1.151 120.847 119.800 -0.174 0.000 2.078 20 Q HA -0.295 4.045 4.340 -0.000 0.000 0.313 20 Q C 0.710 176.483 176.000 -0.378 0.000 1.063 20 Q CA 2.192 57.767 55.803 -0.381 0.000 0.910 20 Q CB -0.395 27.998 28.738 -0.576 0.000 0.975 20 Q HN 0.652 nan 8.270 nan 0.000 0.468 21 Y N -1.010 119.270 120.300 -0.035 0.000 2.583 21 Y HA 0.418 4.968 4.550 -0.000 0.000 0.294 21 Y C 1.346 177.226 175.900 -0.033 0.000 1.170 21 Y CA 0.033 58.112 58.100 -0.034 0.000 1.265 21 Y CB -0.121 38.309 38.460 -0.049 0.000 1.119 21 Y HN 0.282 nan 8.280 nan 0.000 0.522 22 A N 0.132 122.996 122.820 0.073 0.000 2.032 22 A HA -0.249 4.071 4.320 -0.000 0.000 0.221 22 A C 1.231 178.861 177.584 0.076 0.000 1.165 22 A CA 2.194 54.268 52.037 0.061 0.000 0.645 22 A CB -0.314 18.705 19.000 0.032 0.000 0.807 22 A HN 0.444 nan 8.150 nan 0.000 0.453 23 D N -1.457 118.982 120.400 0.066 0.000 2.696 23 D HA 0.377 5.017 4.640 -0.000 0.000 0.269 23 D C 0.587 176.930 176.300 0.072 0.000 1.319 23 D CA 0.418 54.459 54.000 0.067 0.000 0.826 23 D CB -0.179 40.648 40.800 0.046 0.000 1.086 23 D HN 0.310 nan 8.370 nan 0.000 0.481 24 G N 0.040 108.893 108.800 0.088 0.000 2.539 24 G HA2 0.065 4.025 3.960 -0.000 0.000 0.258 24 G HA3 0.065 4.025 3.960 -0.000 0.000 0.258 24 G C 0.807 175.756 174.900 0.081 0.000 1.202 24 G CA -0.348 44.805 45.100 0.088 0.000 0.851 24 G HN 0.134 nan 8.290 nan 0.000 0.556 25 E N 0.424 120.671 120.200 0.077 0.000 2.331 25 E HA -0.074 4.276 4.350 -0.000 0.000 0.199 25 E C 2.416 179.076 176.600 0.100 0.000 1.008 25 E CA 1.553 58.002 56.400 0.082 0.000 0.843 25 E CB -0.025 29.722 29.700 0.079 0.000 0.761 25 E HN 0.481 nan 8.360 nan 0.000 0.507 26 A N -0.310 122.570 122.820 0.099 0.000 1.984 26 A HA 0.279 4.599 4.320 -0.000 0.000 0.214 26 A C 2.219 179.862 177.584 0.099 0.000 1.173 26 A CA 0.945 53.060 52.037 0.130 0.000 0.673 26 A CB -0.243 18.823 19.000 0.110 0.000 0.830 26 A HN 0.287 nan 8.150 nan 0.000 0.453 27 A N 0.270 123.136 122.820 0.076 0.000 1.968 27 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 27 A C 2.162 179.872 177.584 0.210 0.000 1.169 27 A CA 1.201 53.302 52.037 0.106 0.000 0.638 27 A CB -0.344 18.700 19.000 0.073 0.000 0.812 27 A HN 0.507 nan 8.150 nan 0.000 0.446 28 R N -0.203 120.375 120.500 0.131 0.000 2.073 28 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 28 R C 2.038 178.375 176.300 0.060 0.000 1.134 28 R CA 1.777 57.938 56.100 0.101 0.000 0.952 28 R CB -0.706 29.639 30.300 0.075 0.000 0.850 28 R HN 0.461 nan 8.270 nan 0.000 0.433 29 V N -0.809 119.132 119.914 0.045 0.000 2.270 29 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 29 V C 2.014 177.991 176.094 -0.195 0.000 1.043 29 V CA 1.644 63.936 62.300 -0.012 0.000 1.014 29 V CB -1.112 30.770 31.823 0.098 0.000 0.645 29 V HN 0.523 nan 8.190 nan 0.000 0.447 30 W N 1.010 121.908 121.300 -0.669 0.000 2.313 30 W HA -0.231 4.429 4.660 -0.000 0.000 0.293 30 W C 2.348 178.666 176.519 -0.336 0.000 1.216 30 W CA 2.203 58.989 57.345 -0.931 0.000 1.223 30 W CB -0.187 28.800 29.460 -0.789 0.000 1.138 30 W HN 0.251 nan 8.180 nan 0.000 0.535 31 Q N 0.109 119.790 119.800 -0.199 0.000 2.016 31 Q HA -0.184 4.156 4.340 -0.000 0.000 0.200 31 Q C 2.287 178.048 176.000 -0.398 0.000 0.978 31 Q CA 1.934 57.503 55.803 -0.390 0.000 0.833 31 Q CB -0.651 28.080 28.738 -0.013 0.000 0.895 31 Q HN 0.526 nan 8.270 nan 0.000 0.427 32 L N -1.075 120.027 121.223 -0.202 0.000 2.650 32 L HA 0.006 4.345 4.340 -0.000 0.000 0.235 32 L C 1.597 178.379 176.870 -0.146 0.000 1.149 32 L CA 0.843 55.590 54.840 -0.155 0.000 0.887 32 L CB -0.255 41.765 42.059 -0.066 0.000 1.021 32 L HN 0.130 nan 8.230 nan 0.000 0.441 33 Y N 1.442 121.513 120.300 -0.381 0.000 2.284 33 Y HA 0.117 4.667 4.550 -0.000 0.000 0.293 33 Y C 2.105 177.769 175.900 -0.393 0.000 1.140 33 Y CA 1.196 59.093 58.100 -0.338 0.000 1.153 33 Y CB -0.251 37.931 38.460 -0.464 0.000 1.114 33 Y HN 0.246 nan 8.280 nan 0.000 0.521 34 I N -0.876 119.246 120.570 -0.747 0.000 3.010 34 I HA 0.093 4.263 4.170 -0.000 0.000 0.271 34 I C 1.804 177.527 176.117 -0.657 0.000 1.293 34 I CA 1.579 62.381 61.300 -0.829 0.000 1.452 34 I CB -0.702 36.700 38.000 -0.995 0.000 1.082 34 I HN 0.303 nan 8.210 nan 0.000 0.484 35 G N 0.472 108.948 108.800 -0.539 0.000 2.719 35 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.211 35 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.211 35 G C 0.998 175.726 174.900 -0.286 0.000 1.140 35 G CA 0.261 45.127 45.100 -0.391 0.000 0.790 35 G HN 0.333 nan 8.290 nan 0.000 0.529 36 D N 0.365 120.594 120.400 -0.285 0.000 2.403 36 D HA -0.024 4.616 4.640 -0.000 0.000 0.227 36 D C 2.339 178.522 176.300 -0.196 0.000 0.995 36 D CA 0.514 54.406 54.000 -0.181 0.000 0.928 36 D CB -0.098 40.613 40.800 -0.149 0.000 0.887 36 D HN 0.111 nan 8.370 nan 0.000 0.529 37 T N -0.074 114.290 114.554 -0.317 0.000 2.649 37 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 37 T C 0.687 175.179 174.700 -0.348 0.000 1.036 37 T CA 1.100 62.935 62.100 -0.441 0.000 1.157 37 T CB -0.030 68.556 68.868 -0.470 0.000 0.861 37 T HN 0.196 nan 8.240 nan 0.000 0.445 38 R N 1.085 121.492 120.500 -0.155 0.000 2.272 38 R HA 0.437 4.777 4.340 -0.000 0.000 0.334 38 R C 0.134 176.493 176.300 0.098 0.000 1.117 38 R CA 0.060 56.165 56.100 0.009 0.000 0.966 38 R CB 0.650 30.949 30.300 -0.002 0.000 1.049 38 R HN 0.038 nan 8.270 nan 0.000 0.477 39 S N 1.317 117.155 115.700 0.230 0.000 4.189 39 S HA -0.012 4.458 4.470 -0.000 0.000 0.082 39 S C -0.218 174.531 174.600 0.248 0.000 0.857 39 S CA -0.593 57.716 58.200 0.183 0.000 0.856 39 S CB -0.190 63.084 63.200 0.124 0.000 0.873 39 S HN 0.657 nan 8.310 nan 0.000 0.747 40 R N 1.001 121.723 120.500 0.371 0.000 2.655 40 R HA 0.001 4.341 4.340 -0.000 0.000 0.266 40 R C -0.328 176.008 176.300 0.060 0.000 0.981 40 R CA 1.022 57.208 56.100 0.144 0.000 1.098 40 R CB 0.219 30.548 30.300 0.048 0.000 0.928 40 R HN 0.261 nan 8.270 nan 0.000 0.425 41 T N 2.777 117.349 114.554 0.030 0.000 2.780 41 T HA 0.266 4.616 4.350 -0.000 0.000 0.294 41 T C 1.130 175.854 174.700 0.039 0.000 0.949 41 T CA 0.185 62.325 62.100 0.067 0.000 1.074 41 T CB 1.446 70.375 68.868 0.102 0.000 0.910 41 T HN 0.696 nan 8.240 nan 0.000 0.501 42 A N 4.212 127.038 122.820 0.011 0.000 1.873 42 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 42 A C 2.094 179.645 177.584 -0.055 0.000 1.193 42 A CA 1.899 53.919 52.037 -0.028 0.000 0.629 42 A CB -0.631 18.358 19.000 -0.018 0.000 0.826 42 A HN 0.840 nan 8.150 nan 0.000 0.447 43 E N -1.402 118.781 120.200 -0.027 0.000 2.114 43 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 43 E C 1.829 178.242 176.600 -0.312 0.000 1.008 43 E CA 1.731 58.074 56.400 -0.096 0.000 0.810 43 E CB -0.487 29.245 29.700 0.053 0.000 0.739 43 E HN 0.774 nan 8.360 nan 0.000 0.456 44 Y N 1.421 121.543 120.300 -0.296 0.000 2.163 44 Y HA -0.131 4.419 4.550 -0.000 0.000 0.288 44 Y C 2.052 177.857 175.900 -0.157 0.000 1.136 44 Y CA 1.617 59.543 58.100 -0.290 0.000 1.147 44 Y CB -0.370 38.108 38.460 0.031 0.000 0.987 44 Y HN -0.113 nan 8.280 nan 0.000 0.509 45 K N 0.152 120.341 120.400 -0.351 0.000 1.991 45 K HA -0.209 4.111 4.320 -0.000 0.000 0.212 45 K C 2.219 178.652 176.600 -0.279 0.000 1.049 45 K CA 1.635 57.689 56.287 -0.389 0.000 0.932 45 K CB -0.501 31.864 32.500 -0.224 0.000 0.717 45 K HN 0.375 nan 8.250 nan 0.000 0.441 46 A N 0.120 122.827 122.820 -0.188 0.000 2.019 46 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 46 A C 1.829 179.323 177.584 -0.150 0.000 1.164 46 A CA 1.416 53.367 52.037 -0.143 0.000 0.644 46 A CB -0.767 18.175 19.000 -0.096 0.000 0.805 46 A HN 0.737 nan 8.150 nan 0.000 0.449 47 W N -0.019 121.070 121.300 -0.352 0.000 2.444 47 W HA 0.026 4.686 4.660 -0.000 0.000 0.308 47 W C 1.608 177.994 176.519 -0.223 0.000 1.183 47 W CA 1.255 58.395 57.345 -0.342 0.000 1.340 47 W CB -0.517 28.547 29.460 -0.661 0.000 1.138 47 W HN 0.235 nan 8.180 nan 0.000 0.510 48 L N 0.660 121.432 121.223 -0.752 0.000 2.017 48 L HA -0.157 4.182 4.340 -0.000 0.000 0.208 48 L C 2.277 178.759 176.870 -0.646 0.000 1.073 48 L CA 1.838 56.091 54.840 -0.977 0.000 0.745 48 L CB -1.328 40.420 42.059 -0.517 0.000 0.894 48 L HN 0.017 nan 8.230 nan 0.000 0.432 49 L N -0.119 120.860 121.223 -0.407 0.000 2.017 49 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 49 L C 2.594 179.367 176.870 -0.160 0.000 1.073 49 L CA 2.033 56.761 54.840 -0.186 0.000 0.745 49 L CB -2.214 39.782 42.059 -0.105 0.000 0.894 49 L HN 0.419 nan 8.230 nan 0.000 0.432 50 G N -0.798 107.873 108.800 -0.215 0.000 2.422 50 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 50 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 50 G C 1.707 176.506 174.900 -0.168 0.000 1.146 50 G CA 0.908 45.916 45.100 -0.152 0.000 0.769 50 G HN 0.386 nan 8.290 nan 0.000 0.547 51 L N -0.198 120.807 121.223 -0.363 0.000 2.056 51 L HA 0.103 4.443 4.340 -0.000 0.000 0.207 51 L C 2.492 179.198 176.870 -0.273 0.000 1.078 51 L CA 1.304 55.929 54.840 -0.358 0.000 0.749 51 L CB -0.435 41.186 42.059 -0.730 0.000 0.901 51 L HN 0.086 nan 8.230 nan 0.000 0.433 52 L N 0.008 121.048 121.223 -0.306 0.000 1.989 52 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 52 L C 2.829 179.698 176.870 -0.002 0.000 1.071 52 L CA 1.913 56.647 54.840 -0.176 0.000 0.749 52 L CB -0.997 40.936 42.059 -0.210 0.000 0.890 52 L HN 0.285 nan 8.230 nan 0.000 0.431 53 R N -1.083 119.432 120.500 0.025 0.000 2.062 53 R HA -0.203 4.137 4.340 -0.000 0.000 0.231 53 R C 2.177 178.485 176.300 0.014 0.000 1.136 53 R CA 1.390 57.490 56.100 -0.001 0.000 0.948 53 R CB -0.520 29.768 30.300 -0.020 0.000 0.845 53 R HN 0.404 nan 8.270 nan 0.000 0.430 54 Q N 0.065 119.897 119.800 0.054 0.000 2.315 54 Q HA -0.243 4.097 4.340 -0.000 0.000 0.213 54 Q C 0.492 176.501 176.000 0.015 0.000 0.994 54 Q CA 1.900 57.742 55.803 0.066 0.000 0.906 54 Q CB -0.011 28.805 28.738 0.130 0.000 0.918 54 Q HN 0.521 nan 8.270 nan 0.000 0.427 55 H N -2.040 116.984 119.070 -0.078 0.000 2.672 55 H HA 0.344 4.900 4.556 -0.000 0.000 0.277 55 H C 0.700 175.980 175.328 -0.080 0.000 1.074 55 H CA 0.251 56.259 56.048 -0.067 0.000 1.173 55 H CB 0.801 30.525 29.762 -0.064 0.000 1.558 55 H HN 0.336 nan 8.280 nan 0.000 0.539 56 G N 0.935 109.730 108.800 -0.009 0.000 2.341 56 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.292 56 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.292 56 G C -0.007 174.772 174.900 -0.201 0.000 1.021 56 G CA 0.507 45.529 45.100 -0.129 0.000 0.905 56 G HN 0.459 nan 8.290 nan 0.000 0.508 57 C N -0.265 118.945 119.300 -0.150 0.000 2.350 57 C HA 0.646 5.106 4.460 -0.000 0.000 0.348 57 C C 1.371 176.285 174.990 -0.127 0.000 1.260 57 C CA -0.695 58.278 59.018 -0.075 0.000 1.966 57 C CB 0.772 28.513 27.740 0.001 0.000 2.380 57 C HN 0.565 nan 8.230 nan 0.000 0.535 58 H N 0.320 119.486 119.070 0.161 0.000 2.800 58 H HA 0.165 4.721 4.556 -0.000 0.000 0.257 58 H C 0.852 176.319 175.328 0.233 0.000 0.967 58 H CA 0.114 56.291 56.048 0.214 0.000 1.192 58 H CB 0.314 30.119 29.762 0.072 0.000 1.441 58 H HN 0.507 nan 8.280 nan 0.000 0.461 59 R N 2.483 123.150 120.500 0.278 0.000 2.325 59 R HA 0.266 4.606 4.340 -0.000 0.000 0.323 59 R C -0.949 175.553 176.300 0.337 0.000 1.177 59 R CA -0.130 56.122 56.100 0.254 0.000 1.018 59 R CB -0.018 30.354 30.300 0.120 0.000 1.070 59 R HN -0.114 nan 8.270 nan 0.000 0.495 60 V N 5.591 125.678 119.914 0.289 0.000 2.472 60 V HA 0.326 4.446 4.120 -0.000 0.000 0.290 60 V C -0.394 175.787 176.094 0.145 0.000 1.037 60 V CA -0.958 61.441 62.300 0.164 0.000 0.908 60 V CB 1.599 33.395 31.823 -0.046 0.000 0.985 60 V HN 0.511 nan 8.190 nan 0.000 0.454 61 L N 3.626 124.803 121.223 -0.076 0.000 2.319 61 L HA 0.634 4.974 4.340 -0.000 0.000 0.281 61 L C -0.678 176.118 176.870 -0.123 0.000 1.005 61 L CA 0.007 54.658 54.840 -0.314 0.000 0.828 61 L CB 1.424 42.933 42.059 -0.917 0.000 1.227 61 L HN 0.674 nan 8.230 nan 0.000 0.415 62 D N 3.606 123.999 120.400 -0.012 0.000 2.412 62 D HA 0.172 4.812 4.640 -0.000 0.000 0.224 62 D C 0.853 177.222 176.300 0.115 0.000 1.093 62 D CA -0.198 53.842 54.000 0.067 0.000 0.850 62 D CB 1.514 42.389 40.800 0.124 0.000 1.046 62 D HN 0.435 nan 8.370 nan 0.000 0.507 63 V N 1.927 121.937 119.914 0.160 0.000 3.646 63 V HA 0.451 4.571 4.120 -0.000 0.000 0.277 63 V C 0.854 177.280 176.094 0.554 0.000 1.274 63 V CA 0.620 63.122 62.300 0.336 0.000 1.164 63 V CB -0.287 31.765 31.823 0.381 0.000 0.926 63 V HN 0.498 nan 8.190 nan 0.000 0.442 64 A N -1.115 121.937 122.820 0.387 0.000 2.806 64 A HA 0.388 4.708 4.320 -0.000 0.000 0.266 64 A C 1.263 178.995 177.584 0.248 0.000 0.926 64 A CA 0.396 52.669 52.037 0.394 0.000 1.068 64 A CB -0.366 18.911 19.000 0.460 0.000 1.189 64 A HN 0.487 nan 8.150 nan 0.000 0.481 65 C N 0.025 119.449 119.300 0.207 0.000 2.299 65 C HA 0.141 4.601 4.460 -0.000 0.000 0.274 65 C C 2.329 177.425 174.990 0.177 0.000 1.152 65 C CA 2.627 61.761 59.018 0.194 0.000 1.787 65 C CB -1.055 26.789 27.740 0.172 0.000 1.958 65 C HN 2.231 nan 8.230 nan 0.000 0.424 66 G N -1.045 107.848 108.800 0.154 0.000 2.509 66 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.259 66 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.259 66 G C 0.938 175.917 174.900 0.131 0.000 1.169 66 G CA 1.633 46.816 45.100 0.138 0.000 0.953 66 G HN 1.529 nan 8.290 nan 0.000 0.563 67 T N -0.771 113.823 114.554 0.067 0.000 2.962 67 T HA 0.348 4.698 4.350 -0.000 0.000 0.270 67 T C 2.551 177.352 174.700 0.168 0.000 1.088 67 T CA 1.930 64.073 62.100 0.072 0.000 1.127 67 T CB -0.262 68.532 68.868 -0.122 0.000 0.883 67 T HN 2.807 nan 8.240 nan 0.000 0.493 68 G N 0.507 109.423 108.800 0.193 0.000 2.140 68 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.211 68 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.211 68 G C 0.731 175.808 174.900 0.295 0.000 1.013 68 G CA 0.281 45.586 45.100 0.342 0.000 0.705 68 G HN 1.013 nan 8.290 nan 0.000 0.508 69 V N -2.668 117.342 119.914 0.160 0.000 2.407 69 V HA 0.047 4.167 4.120 -0.000 0.000 0.245 69 V C 2.259 178.499 176.094 0.243 0.000 1.041 69 V CA 2.032 64.421 62.300 0.148 0.000 1.040 69 V CB -0.412 31.387 31.823 -0.039 0.000 0.671 69 V HN 0.180 nan 8.190 nan 0.000 0.455 70 D N 1.751 122.322 120.400 0.284 0.000 2.097 70 D HA -0.112 4.528 4.640 -0.000 0.000 0.195 70 D C 2.474 178.841 176.300 0.111 0.000 0.989 70 D CA 2.113 56.285 54.000 0.286 0.000 0.827 70 D CB -0.313 40.652 40.800 0.276 0.000 0.966 70 D HN 0.570 nan 8.370 nan 0.000 0.456 71 S N 0.303 116.067 115.700 0.107 0.000 2.406 71 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 71 S C 2.223 176.630 174.600 -0.321 0.000 1.020 71 S CA 0.228 58.415 58.200 -0.023 0.000 0.965 71 S CB -0.039 63.303 63.200 0.235 0.000 0.798 71 S HN 0.232 nan 8.310 nan 0.000 0.488 72 I N 2.221 122.674 120.570 -0.195 0.000 2.315 72 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 72 I C 2.561 178.578 176.117 -0.167 0.000 1.117 72 I CA 1.299 62.441 61.300 -0.264 0.000 1.404 72 I CB -0.267 37.796 38.000 0.105 0.000 1.071 72 I HN 0.400 nan 8.210 nan 0.000 0.419 73 M N -0.367 119.192 119.600 -0.067 0.000 2.319 73 M HA -0.126 4.354 4.480 -0.000 0.000 0.265 73 M C 1.861 178.113 176.300 -0.080 0.000 1.068 73 M CA 1.803 57.074 55.300 -0.048 0.000 1.118 73 M CB -0.191 32.387 32.600 -0.036 0.000 1.395 73 M HN 0.087 nan 8.290 nan 0.000 0.435 74 L N 0.278 121.418 121.223 -0.140 0.000 2.072 74 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 74 L C 2.575 179.415 176.870 -0.050 0.000 1.079 74 L CA 0.830 55.625 54.840 -0.076 0.000 0.752 74 L CB -0.638 41.277 42.059 -0.240 0.000 0.906 74 L HN 0.256 nan 8.230 nan 0.000 0.436 75 V N 0.177 119.862 119.914 -0.382 0.000 2.287 75 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 75 V C 2.326 178.172 176.094 -0.414 0.000 1.053 75 V CA 1.884 63.826 62.300 -0.597 0.000 1.027 75 V CB -0.591 30.437 31.823 -1.325 0.000 0.646 75 V HN 0.467 nan 8.190 nan 0.000 0.447 76 E N -0.267 119.755 120.200 -0.295 0.000 2.077 76 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 76 E C 2.049 178.606 176.600 -0.071 0.000 0.989 76 E CA 1.025 57.361 56.400 -0.107 0.000 0.800 76 E CB -0.140 29.565 29.700 0.009 0.000 0.746 76 E HN 0.469 nan 8.360 nan 0.000 0.452 77 E N -0.475 119.711 120.200 -0.023 0.000 2.516 77 E HA -0.032 4.318 4.350 -0.000 0.000 0.199 77 E C 1.128 177.606 176.600 -0.204 0.000 1.069 77 E CA 0.671 57.062 56.400 -0.016 0.000 0.876 77 E CB 0.187 30.019 29.700 0.220 0.000 0.843 77 E HN 0.438 nan 8.360 nan 0.000 0.530 78 G N 0.348 109.054 108.800 -0.156 0.000 2.176 78 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.253 78 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.253 78 G C 0.208 174.986 174.900 -0.203 0.000 0.979 78 G CA 0.174 45.142 45.100 -0.219 0.000 0.641 78 G HN 0.222 nan 8.290 nan 0.000 0.530 79 F N 1.210 121.125 119.950 -0.059 0.000 2.440 79 F HA 0.589 5.116 4.527 -0.000 0.000 0.323 79 F C 1.388 177.176 175.800 -0.019 0.000 1.192 79 F CA 0.099 58.098 58.000 -0.002 0.000 1.252 79 F CB 0.914 39.902 39.000 -0.021 0.000 1.214 79 F HN -0.034 nan 8.300 nan 0.000 0.578 80 S N 1.376 117.221 115.700 0.241 0.000 3.036 80 S HA 0.355 4.825 4.470 -0.000 0.000 0.301 80 S C -0.660 174.063 174.600 0.204 0.000 1.205 80 S CA -0.591 57.707 58.200 0.162 0.000 0.999 80 S CB -0.679 62.602 63.200 0.135 0.000 1.337 80 S HN 0.343 nan 8.310 nan 0.000 0.515 81 V N 4.475 124.483 119.914 0.155 0.000 2.461 81 V HA 0.457 4.577 4.120 -0.000 0.000 0.275 81 V C 0.709 177.012 176.094 0.349 0.000 1.047 81 V CA -0.705 61.702 62.300 0.178 0.000 0.955 81 V CB 1.077 32.887 31.823 -0.023 0.000 0.988 81 V HN 0.742 nan 8.190 nan 0.000 0.471 82 T N 1.367 116.125 114.554 0.339 0.000 2.833 82 T HA 0.532 4.882 4.350 -0.000 0.000 0.297 82 T C -0.301 174.551 174.700 0.253 0.000 1.015 82 T CA -0.453 61.848 62.100 0.334 0.000 0.963 82 T CB 1.135 70.221 68.868 0.364 0.000 0.955 82 T HN 0.524 nan 8.240 nan 0.000 0.449 83 S N 2.856 118.734 115.700 0.297 0.000 2.462 83 S HA 0.757 5.227 4.470 -0.000 0.000 0.294 83 S C -0.431 174.240 174.600 0.118 0.000 1.144 83 S CA -0.702 57.644 58.200 0.243 0.000 1.088 83 S CB 1.502 64.948 63.200 0.410 0.000 1.009 83 S HN 0.774 nan 8.310 nan 0.000 0.484 84 V N 2.627 122.607 119.914 0.110 0.000 2.925 84 V HA 0.687 4.807 4.120 -0.000 0.000 0.311 84 V C -1.074 175.067 176.094 0.078 0.000 1.104 84 V CA -0.610 61.734 62.300 0.074 0.000 0.954 84 V CB 2.398 34.262 31.823 0.068 0.000 1.022 84 V HN 0.900 nan 8.190 nan 0.000 0.427 85 D N 1.330 121.745 120.400 0.025 0.000 2.663 85 D HA 0.531 5.170 4.640 -0.000 0.000 0.233 85 D C 0.227 176.482 176.300 -0.075 0.000 1.240 85 D CA 0.150 54.140 54.000 -0.015 0.000 0.774 85 D CB 2.606 43.431 40.800 0.041 0.000 1.443 85 D HN 0.558 nan 8.370 nan 0.000 0.441 86 A N 1.398 124.120 122.820 -0.163 0.000 2.132 86 A HA 0.129 4.449 4.320 -0.000 0.000 0.213 86 A C 0.974 178.505 177.584 -0.089 0.000 1.154 86 A CA 0.651 52.593 52.037 -0.158 0.000 0.753 86 A CB 0.054 18.894 19.000 -0.268 0.000 0.826 86 A HN 0.269 nan 8.150 nan 0.000 0.469 87 S N 0.205 115.877 115.700 -0.047 0.000 2.430 87 S HA 0.215 4.685 4.470 -0.000 0.000 0.289 87 S C 0.057 174.678 174.600 0.035 0.000 1.143 87 S CA -0.562 57.640 58.200 0.005 0.000 1.067 87 S CB 0.411 63.646 63.200 0.058 0.000 0.964 87 S HN 0.332 nan 8.310 nan 0.000 0.485 88 D N 3.715 124.125 120.400 0.017 0.000 2.363 88 D HA 0.005 4.645 4.640 -0.000 0.000 0.220 88 D C 1.419 177.749 176.300 0.051 0.000 0.994 88 D CA 0.584 54.594 54.000 0.015 0.000 0.890 88 D CB 0.292 41.086 40.800 -0.011 0.000 0.906 88 D HN 0.636 nan 8.370 nan 0.000 0.530 89 K N -0.377 120.085 120.400 0.104 0.000 2.228 89 K HA 0.013 4.333 4.320 -0.000 0.000 0.202 89 K C 1.912 178.728 176.600 0.360 0.000 1.051 89 K CA 0.395 56.803 56.287 0.202 0.000 0.960 89 K CB 0.249 32.878 32.500 0.215 0.000 0.743 89 K HN -0.033 nan 8.250 nan 0.000 0.458 90 M N -0.308 119.478 119.600 0.311 0.000 2.398 90 M HA -0.014 4.466 4.480 -0.000 0.000 0.261 90 M C 1.522 177.989 176.300 0.279 0.000 1.125 90 M CA 0.655 56.161 55.300 0.343 0.000 1.183 90 M CB 0.027 32.770 32.600 0.239 0.000 1.322 90 M HN 0.037 nan 8.290 nan 0.000 0.467 91 L N 1.144 122.456 121.223 0.148 0.000 2.089 91 L HA -0.280 4.060 4.340 -0.000 0.000 0.213 91 L C 2.248 179.143 176.870 0.041 0.000 1.079 91 L CA 2.039 56.925 54.840 0.076 0.000 0.758 91 L CB -0.931 41.142 42.059 0.022 0.000 0.891 91 L HN 0.392 nan 8.230 nan 0.000 0.433 92 K N -1.823 118.576 120.400 -0.001 0.000 2.228 92 K HA -0.260 4.060 4.320 -0.000 0.000 0.205 92 K C 1.905 178.394 176.600 -0.186 0.000 1.045 92 K CA 1.932 58.136 56.287 -0.139 0.000 0.931 92 K CB -0.409 31.945 32.500 -0.244 0.000 0.727 92 K HN 0.348 nan 8.250 nan 0.000 0.458 93 Y N -0.063 120.240 120.300 0.005 0.000 2.420 93 Y HA 0.144 4.694 4.550 -0.000 0.000 0.292 93 Y C 2.423 178.346 175.900 0.039 0.000 1.119 93 Y CA 0.683 58.788 58.100 0.009 0.000 1.229 93 Y CB -0.049 38.402 38.460 -0.015 0.000 1.026 93 Y HN 0.225 nan 8.280 nan 0.000 0.554 94 A N 0.245 123.167 122.820 0.170 0.000 1.855 94 A HA -0.075 4.245 4.320 -0.000 0.000 0.213 94 A C 2.083 179.661 177.584 -0.009 0.000 1.195 94 A CA 1.216 53.326 52.037 0.122 0.000 0.610 94 A CB -1.037 17.987 19.000 0.040 0.000 0.837 94 A HN 0.402 nan 8.150 nan 0.000 0.444 95 L N -0.351 120.828 121.223 -0.074 0.000 2.079 95 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 95 L C 2.564 179.461 176.870 0.044 0.000 1.081 95 L CA 1.918 56.714 54.840 -0.074 0.000 0.752 95 L CB -0.552 41.455 42.059 -0.087 0.000 0.896 95 L HN 0.374 nan 8.230 nan 0.000 0.433 96 K N 0.310 120.734 120.400 0.040 0.000 2.009 96 K HA -0.270 4.050 4.320 -0.000 0.000 0.210 96 K C 2.175 178.868 176.600 0.155 0.000 1.049 96 K CA 1.995 58.329 56.287 0.078 0.000 0.929 96 K CB -0.017 32.499 32.500 0.027 0.000 0.714 96 K HN 0.166 nan 8.250 nan 0.000 0.440 97 E N 0.854 121.152 120.200 0.163 0.000 2.058 97 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 97 E C 1.989 178.703 176.600 0.191 0.000 0.997 97 E CA 1.559 58.064 56.400 0.175 0.000 0.801 97 E CB -0.111 29.748 29.700 0.266 0.000 0.746 97 E HN 0.210 nan 8.360 nan 0.000 0.450 98 R N -0.258 120.422 120.500 0.301 0.000 2.088 98 R HA -0.200 4.140 4.340 -0.000 0.000 0.232 98 R C 2.383 178.829 176.300 0.244 0.000 1.136 98 R CA 1.961 58.292 56.100 0.385 0.000 0.926 98 R CB -1.041 29.371 30.300 0.186 0.000 0.837 98 R HN 0.513 nan 8.270 nan 0.000 0.429 99 W N 1.945 123.274 121.300 0.049 0.000 2.280 99 W HA -0.371 4.289 4.660 -0.000 0.000 0.332 99 W C 1.498 178.025 176.519 0.012 0.000 1.300 99 W CA 2.143 59.503 57.345 0.024 0.000 1.274 99 W CB -0.619 28.839 29.460 -0.004 0.000 1.141 99 W HN 0.299 nan 8.180 nan 0.000 0.474 100 N N 0.360 119.082 118.700 0.037 0.000 2.037 100 N HA -0.212 4.528 4.740 -0.000 0.000 0.196 100 N C 1.449 176.840 175.510 -0.198 0.000 1.034 100 N CA 2.036 55.028 53.050 -0.097 0.000 0.861 100 N CB -0.964 37.505 38.487 -0.029 0.000 1.039 100 N HN 0.348 nan 8.380 nan 0.000 0.427 101 R N 1.558 121.927 120.500 -0.218 0.000 2.555 101 R HA 0.159 4.499 4.340 -0.000 0.000 0.272 101 R C 1.668 177.935 176.300 -0.054 0.000 1.089 101 R CA -0.168 55.763 56.100 -0.282 0.000 1.126 101 R CB 0.067 29.842 30.300 -0.874 0.000 1.250 101 R HN 0.388 nan 8.270 nan 0.000 0.551 102 R N 0.627 121.068 120.500 -0.098 0.000 2.148 102 R HA -0.050 4.290 4.340 -0.000 0.000 0.227 102 R C 0.946 177.216 176.300 -0.050 0.000 1.103 102 R CA 0.853 56.922 56.100 -0.050 0.000 0.983 102 R CB -0.021 30.112 30.300 -0.279 0.000 0.874 102 R HN -0.119 nan 8.270 nan 0.000 0.451 103 K N 1.512 121.847 120.400 -0.107 0.000 2.360 103 K HA 0.009 4.329 4.320 -0.000 0.000 0.201 103 K C 0.030 176.629 176.600 -0.001 0.000 1.046 103 K CA 0.806 57.049 56.287 -0.073 0.000 0.945 103 K CB -0.051 32.391 32.500 -0.096 0.000 0.750 103 K HN 0.506 nan 8.250 nan 0.000 0.464 104 E N 1.174 121.409 120.200 0.057 0.000 2.152 104 E HA 0.060 4.410 4.350 -0.000 0.000 0.285 104 E C -1.910 174.778 176.600 0.145 0.000 1.043 104 E CA -1.895 54.579 56.400 0.124 0.000 0.839 104 E CB 0.970 30.812 29.700 0.236 0.000 1.069 104 E HN -0.127 nan 8.360 nan 0.000 0.399 105 P HA -0.342 nan 4.420 nan 0.000 0.217 105 P C 1.194 178.539 177.300 0.076 0.000 1.162 105 P CA 1.980 65.119 63.100 0.064 0.000 0.901 105 P CB 0.165 31.884 31.700 0.032 0.000 0.793 106 A N -1.188 121.665 122.820 0.054 0.000 1.859 106 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 106 A C 2.117 179.684 177.584 -0.027 0.000 1.198 106 A CA 2.035 54.053 52.037 -0.031 0.000 0.629 106 A CB -1.916 17.012 19.000 -0.120 0.000 0.830 106 A HN 0.111 nan 8.150 nan 0.000 0.446 107 F N -0.116 119.894 119.950 0.099 0.000 2.250 107 F HA -0.157 4.370 4.527 -0.000 0.000 0.301 107 F C 2.047 178.003 175.800 0.260 0.000 1.077 107 F CA 1.827 59.961 58.000 0.224 0.000 1.348 107 F CB -0.370 38.745 39.000 0.193 0.000 1.040 107 F HN 0.418 nan 8.300 nan 0.000 0.509 108 D N -0.237 120.333 120.400 0.283 0.000 2.194 108 D HA -0.104 4.536 4.640 -0.000 0.000 0.204 108 D C 1.794 178.203 176.300 0.181 0.000 0.964 108 D CA 0.864 54.983 54.000 0.198 0.000 0.846 108 D CB 0.118 40.987 40.800 0.115 0.000 0.962 108 D HN -0.066 nan 8.370 nan 0.000 0.490 109 K N -0.218 120.279 120.400 0.161 0.000 2.487 109 K HA -0.015 4.305 4.320 -0.000 0.000 0.192 109 K C 0.138 176.871 176.600 0.222 0.000 1.027 109 K CA -0.237 56.136 56.287 0.143 0.000 1.054 109 K CB -0.260 32.292 32.500 0.087 0.000 0.824 109 K HN 0.284 nan 8.250 nan 0.000 0.510 110 W N 2.397 123.715 121.300 0.029 0.000 2.303 110 W HA 0.093 4.753 4.660 -0.000 0.000 0.318 110 W C -0.553 176.012 176.519 0.077 0.000 1.362 110 W CA -0.834 56.529 57.345 0.031 0.000 1.234 110 W CB 0.355 29.820 29.460 0.008 0.000 1.248 110 W HN -0.345 nan 8.180 nan 0.000 0.546 111 V N 9.708 129.820 119.914 0.329 0.000 2.311 111 V HA 0.246 4.366 4.120 -0.000 0.000 0.275 111 V C 0.155 176.200 176.094 -0.081 0.000 1.022 111 V CA -0.684 61.666 62.300 0.084 0.000 0.830 111 V CB 0.530 32.451 31.823 0.164 0.000 1.012 111 V HN 0.287 nan 8.190 nan 0.000 0.452 112 I N 4.968 125.377 120.570 -0.267 0.000 2.330 112 I HA 0.484 4.654 4.170 -0.000 0.000 0.286 112 I C 0.123 176.175 176.117 -0.108 0.000 1.025 112 I CA -0.200 60.942 61.300 -0.265 0.000 1.197 112 I CB 1.136 38.855 38.000 -0.468 0.000 1.358 112 I HN 0.486 nan 8.210 nan 0.000 0.467 113 E N 4.562 124.743 120.200 -0.033 0.000 2.396 113 E HA 0.474 4.824 4.350 -0.000 0.000 0.251 113 E C -0.744 175.853 176.600 -0.006 0.000 0.949 113 E CA -0.708 55.688 56.400 -0.008 0.000 0.834 113 E CB 1.456 31.173 29.700 0.029 0.000 1.309 113 E HN 0.352 nan 8.360 nan 0.000 0.405 114 E N 0.173 120.371 120.200 -0.003 0.000 2.199 114 E HA 0.677 5.027 4.350 -0.000 0.000 0.269 114 E C -1.609 174.986 176.600 -0.008 0.000 0.899 114 E CA -0.736 55.657 56.400 -0.012 0.000 0.772 114 E CB 1.684 31.372 29.700 -0.020 0.000 1.155 114 E HN 0.502 nan 8.360 nan 0.000 0.408 115 A N 3.921 126.725 122.820 -0.026 0.000 2.583 115 A HA 0.369 4.689 4.320 -0.000 0.000 0.292 115 A C -1.543 175.985 177.584 -0.092 0.000 1.045 115 A CA -0.820 51.202 52.037 -0.025 0.000 0.672 115 A CB 1.419 20.433 19.000 0.023 0.000 1.283 115 A HN 0.533 nan 8.150 nan 0.000 0.419 116 N N 0.765 119.421 118.700 -0.074 0.000 2.362 116 N HA 0.307 5.047 4.740 -0.000 0.000 0.298 116 N C 0.474 175.991 175.510 0.011 0.000 1.048 116 N CA -0.681 52.286 53.050 -0.139 0.000 0.858 116 N CB 0.779 39.215 38.487 -0.086 0.000 1.218 116 N HN 0.671 nan 8.380 nan 0.000 0.488 117 W N 2.660 123.992 121.300 0.053 0.000 2.387 117 W HA -0.064 4.596 4.660 -0.000 0.000 0.272 117 W C 1.385 177.941 176.519 0.062 0.000 1.224 117 W CA 0.323 57.712 57.345 0.072 0.000 1.210 117 W CB -0.586 28.946 29.460 0.120 0.000 1.125 117 W HN 0.530 nan 8.180 nan 0.000 0.572 118 L N -0.197 121.159 121.223 0.223 0.000 2.509 118 L HA -0.000 4.340 4.340 -0.000 0.000 0.222 118 L C 1.831 178.758 176.870 0.096 0.000 1.123 118 L CA 1.519 56.446 54.840 0.145 0.000 0.856 118 L CB -0.629 41.488 42.059 0.097 0.000 0.985 118 L HN -0.086 nan 8.230 nan 0.000 0.456 119 T N -5.093 109.512 114.554 0.085 0.000 3.058 119 T HA 0.114 4.464 4.350 -0.000 0.000 0.278 119 T C 1.420 176.164 174.700 0.074 0.000 0.974 119 T CA -0.315 61.823 62.100 0.062 0.000 0.893 119 T CB 0.161 69.050 68.868 0.036 0.000 1.138 119 T HN -0.055 nan 8.240 nan 0.000 0.529 120 L N 2.843 124.130 121.223 0.106 0.000 2.085 120 L HA -0.204 4.136 4.340 -0.000 0.000 0.218 120 L C 1.819 178.746 176.870 0.096 0.000 1.080 120 L CA 1.991 56.901 54.840 0.116 0.000 0.776 120 L CB -0.971 41.191 42.059 0.170 0.000 0.891 120 L HN 0.190 nan 8.230 nan 0.000 0.437 121 D N -0.310 120.142 120.400 0.087 0.000 2.133 121 D HA -0.223 4.417 4.640 -0.000 0.000 0.192 121 D C 1.486 177.828 176.300 0.071 0.000 1.001 121 D CA 1.990 56.036 54.000 0.076 0.000 0.844 121 D CB -0.078 40.760 40.800 0.063 0.000 0.944 121 D HN 0.562 nan 8.370 nan 0.000 0.447 122 K N -0.878 119.559 120.400 0.062 0.000 2.981 122 K HA 0.321 4.641 4.320 -0.000 0.000 0.213 122 K C -0.393 176.239 176.600 0.052 0.000 1.154 122 K CA -0.078 56.241 56.287 0.053 0.000 1.111 122 K CB 1.002 33.528 32.500 0.042 0.000 0.975 122 K HN -0.173 nan 8.250 nan 0.000 0.462 123 D N -0.365 120.073 120.400 0.063 0.000 2.399 123 D HA 0.115 4.755 4.640 -0.000 0.000 0.269 123 D C -0.911 175.432 176.300 0.073 0.000 1.105 123 D CA 0.244 54.279 54.000 0.058 0.000 0.844 123 D CB 1.262 42.094 40.800 0.053 0.000 1.372 123 D HN 0.094 nan 8.370 nan 0.000 0.517 124 V N 2.587 122.558 119.914 0.094 0.000 2.612 124 V HA 0.393 4.513 4.120 -0.000 0.000 0.301 124 V C -2.515 173.672 176.094 0.155 0.000 1.059 124 V CA -1.547 60.829 62.300 0.128 0.000 0.886 124 V CB 2.178 34.083 31.823 0.137 0.000 1.007 124 V HN -0.068 nan 8.190 nan 0.000 0.426 125 P HA 0.302 nan 4.420 nan 0.000 0.276 125 P C 0.320 177.737 177.300 0.196 0.000 1.243 125 P CA 0.007 63.188 63.100 0.135 0.000 0.768 125 P CB 1.838 33.593 31.700 0.093 0.000 0.856 126 A N 3.801 126.731 122.820 0.184 0.000 1.871 126 A HA 0.386 4.706 4.320 -0.000 0.000 0.211 126 A C 1.597 179.222 177.584 0.067 0.000 1.207 126 A CA 1.662 53.835 52.037 0.227 0.000 0.620 126 A CB -1.291 17.838 19.000 0.215 0.000 0.860 126 A HN 0.679 nan 8.150 nan 0.000 0.450 127 G N -0.437 108.396 108.800 0.054 0.000 2.889 127 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.308 127 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.308 127 G C 0.664 175.573 174.900 0.014 0.000 1.248 127 G CA 0.803 45.912 45.100 0.015 0.000 0.982 127 G HN 0.355 nan 8.290 nan 0.000 0.571 128 D N 2.737 123.125 120.400 -0.020 0.000 2.289 128 D HA 0.427 5.067 4.640 -0.000 0.000 0.207 128 D C 1.484 177.796 176.300 0.021 0.000 0.966 128 D CA 2.509 56.505 54.000 -0.006 0.000 0.868 128 D CB 0.128 40.909 40.800 -0.032 0.000 0.943 128 D HN 1.713 nan 8.370 nan 0.000 0.514 129 G N -0.749 108.061 108.800 0.018 0.000 2.483 129 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.521 129 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.521 129 G C -0.999 173.944 174.900 0.072 0.000 1.278 129 G CA -0.951 44.236 45.100 0.145 0.000 0.965 129 G HN 0.040 nan 8.290 nan 0.000 0.504 130 F N 0.139 120.127 119.950 0.063 0.000 2.556 130 F HA 0.555 5.082 4.527 -0.000 0.000 0.327 130 F C 1.290 177.122 175.800 0.054 0.000 1.059 130 F CA -0.502 57.535 58.000 0.063 0.000 0.953 130 F CB 1.708 40.747 39.000 0.065 0.000 1.227 130 F HN 0.414 nan 8.300 nan 0.000 0.478 131 D N 0.974 121.514 120.400 0.233 0.000 2.097 131 D HA 0.092 4.732 4.640 -0.000 0.000 0.197 131 D C 0.276 176.644 176.300 0.113 0.000 0.984 131 D CA 1.383 55.467 54.000 0.141 0.000 0.826 131 D CB 0.009 40.882 40.800 0.122 0.000 0.973 131 D HN 0.404 nan 8.370 nan 0.000 0.460 132 A N -0.201 122.693 122.820 0.124 0.000 2.488 132 A HA 0.574 4.894 4.320 -0.000 0.000 0.298 132 A C -1.222 176.374 177.584 0.020 0.000 1.044 132 A CA -0.601 51.458 52.037 0.035 0.000 0.693 132 A CB 1.877 20.843 19.000 -0.056 0.000 1.272 132 A HN -0.093 nan 8.150 nan 0.000 0.402 133 V N 3.315 123.222 119.914 -0.011 0.000 2.448 133 V HA 0.599 4.719 4.120 -0.000 0.000 0.295 133 V C -0.225 175.848 176.094 -0.034 0.000 1.025 133 V CA -0.321 61.949 62.300 -0.050 0.000 0.859 133 V CB 1.302 33.097 31.823 -0.047 0.000 0.988 133 V HN 0.875 nan 8.190 nan 0.000 0.431 134 I N 1.524 122.079 120.570 -0.026 0.000 2.569 134 I HA 0.775 4.945 4.170 -0.000 0.000 0.296 134 I C -0.569 175.571 176.117 0.038 0.000 1.028 134 I CA -0.377 60.930 61.300 0.011 0.000 1.082 134 I CB 2.002 40.012 38.000 0.017 0.000 1.264 134 I HN 0.615 nan 8.210 nan 0.000 0.429 135 C N 7.320 126.644 119.300 0.040 0.000 3.418 135 C HA 0.609 5.069 4.460 -0.000 0.000 0.238 135 C C -0.589 174.435 174.990 0.056 0.000 1.205 135 C CA -0.253 58.798 59.018 0.054 0.000 1.376 135 C CB -0.535 27.175 27.740 -0.051 0.000 1.826 135 C HN 0.748 nan 8.230 nan 0.000 0.513 136 L N 1.878 123.115 121.223 0.023 0.000 2.397 136 L HA 0.869 5.209 4.340 -0.000 0.000 0.266 136 L C 1.419 178.166 176.870 -0.206 0.000 1.040 136 L CA 1.335 56.097 54.840 -0.131 0.000 0.800 136 L CB 0.825 42.713 42.059 -0.285 0.000 1.324 136 L HN 0.770 nan 8.230 nan 0.000 0.469 137 G N 1.383 109.898 108.800 -0.475 0.000 2.132 137 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.228 137 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.228 137 G C 0.610 175.593 174.900 0.137 0.000 1.000 137 G CA 0.649 45.614 45.100 -0.225 0.000 0.693 137 G HN 0.928 nan 8.290 nan 0.000 0.515 138 N N -1.131 117.706 118.700 0.229 0.000 2.714 138 N HA -0.216 4.524 4.740 -0.000 0.000 0.250 138 N C 1.304 176.934 175.510 0.201 0.000 1.117 138 N CA 1.925 55.171 53.050 0.327 0.000 0.719 138 N CB -1.345 37.365 38.487 0.373 0.000 1.081 138 N HN 0.696 nan 8.380 nan 0.000 0.557 139 S N -0.990 114.775 115.700 0.109 0.000 2.453 139 S HA 0.015 4.485 4.470 -0.000 0.000 0.231 139 S C 1.210 175.916 174.600 0.177 0.000 1.005 139 S CA 0.707 58.878 58.200 -0.048 0.000 0.949 139 S CB -0.241 63.086 63.200 0.212 0.000 0.774 139 S HN 0.513 nan 8.310 nan 0.000 0.510 140 F N 2.361 122.352 119.950 0.068 0.000 2.502 140 F HA 0.144 4.671 4.527 -0.000 0.000 0.298 140 F C 2.049 177.928 175.800 0.132 0.000 1.111 140 F CA 0.473 58.450 58.000 -0.040 0.000 1.445 140 F CB -0.258 38.622 39.000 -0.199 0.000 1.081 140 F HN 0.185 nan 8.300 nan 0.000 0.558 141 A N -1.130 121.850 122.820 0.267 0.000 2.168 141 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 141 A C 1.736 179.526 177.584 0.344 0.000 1.152 141 A CA 1.110 53.357 52.037 0.350 0.000 0.716 141 A CB -1.201 18.157 19.000 0.597 0.000 0.794 141 A HN 0.642 nan 8.150 nan 0.000 0.465 142 H N -1.468 117.750 119.070 0.246 0.000 2.395 142 H HA 0.023 4.579 4.556 -0.000 0.000 0.299 142 H C 0.680 176.020 175.328 0.019 0.000 1.070 142 H CA 0.353 56.464 56.048 0.104 0.000 1.356 142 H CB 0.031 29.874 29.762 0.135 0.000 1.401 142 H HN 0.442 nan 8.280 nan 0.000 0.524 143 L N 4.121 125.421 121.223 0.128 0.000 2.456 143 L HA 0.159 4.499 4.340 -0.000 0.000 0.277 143 L C -2.332 174.557 176.870 0.032 0.000 1.124 143 L CA -1.646 53.206 54.840 0.020 0.000 0.880 143 L CB 0.419 42.449 42.059 -0.047 0.000 1.192 143 L HN -0.093 nan 8.230 nan 0.000 0.463 144 P HA 0.194 nan 4.420 nan 0.000 0.279 144 P C -1.380 175.877 177.300 -0.072 0.000 1.276 144 P CA -0.405 62.716 63.100 0.035 0.000 0.801 144 P CB 0.841 32.537 31.700 -0.007 0.000 1.127 145 D N -0.606 119.662 120.400 -0.220 0.000 2.460 145 D HA 0.145 4.785 4.640 -0.000 0.000 0.268 145 D C 1.313 177.463 176.300 -0.251 0.000 1.153 145 D CA -0.420 53.326 54.000 -0.424 0.000 0.929 145 D CB 0.213 40.564 40.800 -0.749 0.000 1.015 145 D HN 0.184 nan 8.370 nan 0.000 0.502 146 S N 3.197 118.815 115.700 -0.136 0.000 2.348 146 S HA -0.183 4.287 4.470 -0.000 0.000 0.221 146 S C 1.677 176.274 174.600 -0.004 0.000 1.033 146 S CA 0.637 58.806 58.200 -0.051 0.000 1.010 146 S CB -0.232 62.945 63.200 -0.040 0.000 0.891 146 S HN 0.333 nan 8.310 nan 0.000 0.442 147 K N 1.093 121.473 120.400 -0.033 0.000 2.519 147 K HA 0.017 4.336 4.320 -0.000 0.000 0.196 147 K C 1.682 178.301 176.600 0.032 0.000 1.041 147 K CA 0.649 56.931 56.287 -0.008 0.000 0.954 147 K CB -0.824 31.657 32.500 -0.031 0.000 0.774 147 K HN 0.735 nan 8.250 nan 0.000 0.480 148 G N 2.480 111.331 108.800 0.085 0.000 2.302 148 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.263 148 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.263 148 G C 0.566 175.524 174.900 0.097 0.000 0.995 148 G CA 0.974 46.213 45.100 0.231 0.000 0.622 148 G HN 0.557 nan 8.290 nan 0.000 0.538 149 D N 0.586 120.984 120.400 -0.004 0.000 2.340 149 D HA 0.151 4.791 4.640 -0.000 0.000 0.217 149 D C 1.202 177.452 176.300 -0.084 0.000 1.081 149 D CA 0.706 54.693 54.000 -0.022 0.000 0.842 149 D CB -0.579 40.213 40.800 -0.014 0.000 0.934 149 D HN 0.675 nan 8.370 nan 0.000 0.511 150 Q N -0.015 119.651 119.800 -0.224 0.000 2.457 150 Q HA -0.246 4.094 4.340 -0.000 0.000 0.283 150 Q C 1.000 176.887 176.000 -0.190 0.000 1.234 150 Q CA 0.836 56.387 55.803 -0.420 0.000 0.877 150 Q CB -2.608 25.966 28.738 -0.273 0.000 1.250 150 Q HN 0.544 nan 8.270 nan 0.000 0.481 151 S N -0.946 114.676 115.700 -0.131 0.000 2.387 151 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 151 S C 1.434 176.030 174.600 -0.006 0.000 1.026 151 S CA 1.066 59.240 58.200 -0.042 0.000 0.972 151 S CB 0.085 63.265 63.200 -0.032 0.000 0.814 151 S HN 0.512 nan 8.310 nan 0.000 0.477 152 E N 0.204 120.381 120.200 -0.039 0.000 2.274 152 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 152 E C 1.892 178.603 176.600 0.186 0.000 0.996 152 E CA 0.856 57.283 56.400 0.046 0.000 0.840 152 E CB -0.178 29.527 29.700 0.010 0.000 0.772 152 E HN 0.604 nan 8.360 nan 0.000 0.491 153 H N 1.104 120.191 119.070 0.029 0.000 2.299 153 H HA 0.008 4.564 4.556 -0.000 0.000 0.302 153 H C 2.093 177.536 175.328 0.192 0.000 1.078 153 H CA 1.168 57.304 56.048 0.147 0.000 1.323 153 H CB -0.121 29.685 29.762 0.074 0.000 1.381 153 H HN 0.063 nan 8.280 nan 0.000 0.498 154 R N -0.240 120.398 120.500 0.230 0.000 2.105 154 R HA -0.112 4.228 4.340 -0.000 0.000 0.239 154 R C 2.153 178.508 176.300 0.093 0.000 1.135 154 R CA 1.071 57.243 56.100 0.121 0.000 0.967 154 R CB -0.415 29.930 30.300 0.075 0.000 0.861 154 R HN 0.145 nan 8.270 nan 0.000 0.442 155 L N 0.906 122.197 121.223 0.114 0.000 2.023 155 L HA -0.010 4.330 4.340 -0.000 0.000 0.205 155 L C 2.360 179.313 176.870 0.138 0.000 1.073 155 L CA 1.868 56.767 54.840 0.099 0.000 0.745 155 L CB -0.942 41.173 42.059 0.093 0.000 0.900 155 L HN 0.129 nan 8.230 nan 0.000 0.435 156 A N -0.671 122.286 122.820 0.229 0.000 1.892 156 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 156 A C 2.175 179.879 177.584 0.199 0.000 1.188 156 A CA 2.072 54.308 52.037 0.332 0.000 0.631 156 A CB -0.923 18.378 19.000 0.500 0.000 0.822 156 A HN 0.412 nan 8.150 nan 0.000 0.447 157 L N -0.045 121.255 121.223 0.129 0.000 2.005 157 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 157 L C 2.418 179.190 176.870 -0.162 0.000 1.072 157 L CA 2.241 57.007 54.840 -0.123 0.000 0.744 157 L CB -1.008 40.956 42.059 -0.157 0.000 0.895 157 L HN 0.475 nan 8.230 nan 0.000 0.433 158 K N -0.112 120.231 120.400 -0.094 0.000 2.034 158 K HA -0.253 4.067 4.320 -0.000 0.000 0.214 158 K C 1.897 178.439 176.600 -0.096 0.000 1.051 158 K CA 2.243 58.462 56.287 -0.115 0.000 0.931 158 K CB -0.251 32.227 32.500 -0.037 0.000 0.715 158 K HN 0.487 nan 8.250 nan 0.000 0.446 159 N N 0.191 118.882 118.700 -0.014 0.000 2.058 159 N HA -0.153 4.587 4.740 -0.000 0.000 0.191 159 N C 2.076 177.588 175.510 0.003 0.000 1.037 159 N CA 1.470 54.535 53.050 0.025 0.000 0.848 159 N CB -0.183 38.362 38.487 0.096 0.000 1.021 159 N HN 0.173 nan 8.380 nan 0.000 0.422 160 I N 1.147 121.702 120.570 -0.026 0.000 2.335 160 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 160 I C 2.415 178.478 176.117 -0.089 0.000 1.129 160 I CA 0.756 62.019 61.300 -0.062 0.000 1.402 160 I CB -0.275 37.624 38.000 -0.169 0.000 1.069 160 I HN 0.182 nan 8.210 nan 0.000 0.424 161 A N 0.626 123.326 122.820 -0.199 0.000 1.897 161 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 161 A C 2.457 180.020 177.584 -0.036 0.000 1.181 161 A CA 1.727 53.606 52.037 -0.263 0.000 0.620 161 A CB -0.799 17.661 19.000 -0.901 0.000 0.821 161 A HN 0.503 nan 8.150 nan 0.000 0.443 162 S N -1.428 114.251 115.700 -0.036 0.000 2.500 162 S HA -0.102 4.368 4.470 -0.000 0.000 0.239 162 S C 1.511 176.169 174.600 0.096 0.000 0.989 162 S CA 1.623 59.847 58.200 0.041 0.000 0.951 162 S CB -0.388 62.832 63.200 0.034 0.000 0.759 162 S HN 0.290 nan 8.310 nan 0.000 0.523 163 M N 1.445 121.101 119.600 0.093 0.000 2.556 163 M HA 0.338 4.818 4.480 -0.000 0.000 0.245 163 M C -0.254 176.169 176.300 0.205 0.000 1.128 163 M CA 0.008 55.393 55.300 0.142 0.000 1.069 163 M CB 0.207 32.827 32.600 0.032 0.000 1.469 163 M HN 0.097 nan 8.290 nan 0.000 0.494 164 V N 1.641 121.663 119.914 0.180 0.000 2.364 164 V HA 0.270 4.390 4.120 -0.000 0.000 0.272 164 V C 0.480 176.685 176.094 0.185 0.000 1.036 164 V CA -0.808 61.613 62.300 0.203 0.000 0.880 164 V CB 0.841 32.816 31.823 0.254 0.000 0.991 164 V HN 0.287 nan 8.190 nan 0.000 0.460 165 R N 6.701 127.303 120.500 0.171 0.000 2.643 165 R HA 0.184 4.524 4.340 -0.000 0.000 0.270 165 R C -2.489 173.868 176.300 0.095 0.000 1.061 165 R CA -1.220 54.954 56.100 0.122 0.000 1.107 165 R CB 0.569 30.931 30.300 0.102 0.000 0.999 165 R HN 0.378 nan 8.270 nan 0.000 0.460 166 P HA 0.036 nan 4.420 nan 0.000 0.263 166 P C 0.154 177.481 177.300 0.044 0.000 1.195 166 P CA 1.157 64.292 63.100 0.059 0.000 0.762 166 P CB 0.859 32.590 31.700 0.051 0.000 0.799 167 G N 2.126 110.944 108.800 0.029 0.000 2.234 167 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.235 167 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.235 167 G C 0.675 175.592 174.900 0.028 0.000 0.997 167 G CA -0.162 44.952 45.100 0.023 0.000 0.623 167 G HN 0.868 nan 8.290 nan 0.000 0.514 168 G N -0.523 108.302 108.800 0.041 0.000 2.716 168 G HA2 0.544 4.504 3.960 -0.000 0.000 0.251 168 G HA3 0.544 4.504 3.960 -0.000 0.000 0.251 168 G C -0.435 174.469 174.900 0.007 0.000 1.224 168 G CA 0.044 45.173 45.100 0.050 0.000 0.891 168 G HN 0.754 nan 8.290 nan 0.000 0.561 169 L N -0.686 120.536 121.223 -0.003 0.000 2.354 169 L HA 0.581 4.921 4.340 -0.000 0.000 0.269 169 L C -0.661 176.192 176.870 -0.029 0.000 1.005 169 L CA -0.792 54.014 54.840 -0.056 0.000 0.819 169 L CB 2.102 44.093 42.059 -0.114 0.000 1.311 169 L HN 0.435 nan 8.230 nan 0.000 0.423 170 L N 4.253 125.450 121.223 -0.042 0.000 2.345 170 L HA 0.589 4.929 4.340 -0.000 0.000 0.274 170 L C -1.217 175.644 176.870 -0.015 0.000 0.999 170 L CA -0.320 54.528 54.840 0.012 0.000 0.849 170 L CB 1.525 43.672 42.059 0.148 0.000 1.220 170 L HN 0.267 nan 8.230 nan 0.000 0.422 171 V N 6.989 126.906 119.914 0.005 0.000 2.270 171 V HA 0.421 4.541 4.120 -0.000 0.000 0.263 171 V C 0.086 176.222 176.094 0.070 0.000 1.066 171 V CA -0.217 62.128 62.300 0.075 0.000 0.857 171 V CB 0.656 32.560 31.823 0.134 0.000 1.099 171 V HN 0.723 nan 8.190 nan 0.000 0.476 172 I N 4.866 125.445 120.570 0.014 0.000 2.465 172 I HA 0.604 4.773 4.170 -0.000 0.000 0.291 172 I C -0.631 175.496 176.117 0.017 0.000 1.014 172 I CA -0.221 61.052 61.300 -0.045 0.000 1.093 172 I CB 1.785 39.645 38.000 -0.234 0.000 1.267 172 I HN 0.730 nan 8.210 nan 0.000 0.431 173 D N 6.374 126.848 120.400 0.124 0.000 2.525 173 D HA 0.533 5.173 4.640 -0.000 0.000 0.249 173 D C -1.232 175.336 176.300 0.446 0.000 1.072 173 D CA -0.152 53.995 54.000 0.245 0.000 1.067 173 D CB 1.404 42.339 40.800 0.225 0.000 1.282 173 D HN 0.647 nan 8.370 nan 0.000 0.587 174 H N -2.776 116.548 119.070 0.424 0.000 3.068 174 H HA 0.379 4.935 4.556 -0.000 0.000 0.342 174 H C -0.802 174.676 175.328 0.251 0.000 1.284 174 H CA -0.863 55.448 56.048 0.438 0.000 1.181 174 H CB 0.937 31.070 29.762 0.619 0.000 1.898 174 H HN 0.302 nan 8.280 nan 0.000 0.540 175 R N 1.030 121.566 120.500 0.061 0.000 2.679 175 R HA 0.019 4.359 4.340 -0.000 0.000 0.269 175 R C 0.215 176.316 176.300 -0.333 0.000 1.076 175 R CA -0.325 55.448 56.100 -0.545 0.000 1.160 175 R CB 0.319 30.020 30.300 -0.998 0.000 1.054 175 R HN 0.689 nan 8.270 nan 0.000 0.507 176 N N 1.579 120.018 118.700 -0.434 0.000 2.498 176 N HA -0.063 4.677 4.740 -0.000 0.000 0.277 176 N C 0.070 175.566 175.510 -0.025 0.000 1.208 176 N CA -0.080 52.919 53.050 -0.086 0.000 1.029 176 N CB 0.220 38.523 38.487 -0.308 0.000 1.403 176 N HN 0.433 nan 8.380 nan 0.000 0.500 177 Y N 1.315 121.786 120.300 0.284 0.000 2.516 177 Y HA -0.035 4.515 4.550 -0.000 0.000 0.291 177 Y C 1.248 177.236 175.900 0.148 0.000 1.131 177 Y CA 0.441 58.643 58.100 0.171 0.000 1.281 177 Y CB 0.145 38.699 38.460 0.156 0.000 1.013 177 Y HN 0.553 nan 8.280 nan 0.000 0.554 178 D N -1.250 119.349 120.400 0.333 0.000 2.097 178 D HA -0.250 4.390 4.640 -0.000 0.000 0.195 178 D C 1.812 178.223 176.300 0.186 0.000 0.989 178 D CA 1.532 55.674 54.000 0.237 0.000 0.827 178 D CB -0.620 40.331 40.800 0.252 0.000 0.966 178 D HN 0.349 nan 8.370 nan 0.000 0.456 179 Y N 1.033 121.382 120.300 0.082 0.000 2.163 179 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 179 Y C 2.119 178.023 175.900 0.008 0.000 1.136 179 Y CA 1.237 59.346 58.100 0.016 0.000 1.147 179 Y CB -0.301 38.127 38.460 -0.053 0.000 0.987 179 Y HN 0.046 nan 8.280 nan 0.000 0.509 180 I N -1.222 119.438 120.570 0.151 0.000 2.315 180 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 180 I C 1.799 177.926 176.117 0.017 0.000 1.117 180 I CA 1.475 62.821 61.300 0.076 0.000 1.404 180 I CB -0.493 37.597 38.000 0.150 0.000 1.071 180 I HN 0.211 nan 8.210 nan 0.000 0.419 181 L N 1.124 122.386 121.223 0.065 0.000 2.056 181 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 181 L C 2.953 179.794 176.870 -0.047 0.000 1.078 181 L CA 2.189 57.038 54.840 0.015 0.000 0.749 181 L CB -1.082 41.001 42.059 0.040 0.000 0.901 181 L HN 0.643 nan 8.230 nan 0.000 0.433 182 S N -1.798 113.853 115.700 -0.080 0.000 2.355 182 S HA -0.189 4.281 4.470 -0.000 0.000 0.222 182 S C 2.025 176.513 174.600 -0.187 0.000 1.031 182 S CA 1.782 59.906 58.200 -0.126 0.000 0.993 182 S CB -0.905 62.209 63.200 -0.144 0.000 0.859 182 S HN 0.598 nan 8.310 nan 0.000 0.453 183 T N -2.715 111.656 114.554 -0.305 0.000 2.978 183 T HA 0.394 4.744 4.350 -0.000 0.000 0.262 183 T C 1.748 176.353 174.700 -0.159 0.000 1.063 183 T CA 1.053 62.978 62.100 -0.292 0.000 1.140 183 T CB -0.785 67.791 68.868 -0.486 0.000 0.886 183 T HN 1.469 nan 8.240 nan 0.000 0.470 184 G N 0.189 108.916 108.800 -0.121 0.000 2.136 184 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.242 184 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.242 184 G C 0.061 174.930 174.900 -0.053 0.000 0.989 184 G CA -0.215 44.843 45.100 -0.070 0.000 0.682 184 G HN 0.811 nan 8.290 nan 0.000 0.522 185 C N -0.048 119.223 119.300 -0.049 0.000 2.686 185 C HA 0.839 5.299 4.460 -0.000 0.000 0.318 185 C C 0.363 175.359 174.990 0.011 0.000 1.160 185 C CA 0.103 59.107 59.018 -0.023 0.000 1.396 185 C CB 1.757 29.484 27.740 -0.021 0.000 1.924 185 C HN 1.447 nan 8.230 nan 0.000 0.471 186 A N 4.727 127.542 122.820 -0.007 0.000 2.842 186 A HA 0.674 4.994 4.320 -0.000 0.000 0.339 186 A C -2.558 175.005 177.584 -0.034 0.000 1.177 186 A CA -0.847 51.179 52.037 -0.019 0.000 0.797 186 A CB 0.101 19.082 19.000 -0.031 0.000 1.094 186 A HN 0.678 nan 8.150 nan 0.000 0.474 187 P HA 0.415 nan 4.420 nan 0.000 0.277 187 P C -2.826 174.488 177.300 0.023 0.000 1.240 187 P CA -1.211 61.890 63.100 0.002 0.000 0.798 187 P CB 0.540 32.249 31.700 0.015 0.000 0.979 188 P HA 0.245 nan 4.420 nan 0.000 0.278 188 P C 0.431 177.787 177.300 0.095 0.000 1.238 188 P CA 0.114 63.283 63.100 0.116 0.000 0.794 188 P CB 0.574 32.369 31.700 0.157 0.000 0.955 189 G N 1.880 110.747 108.800 0.112 0.000 2.145 189 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.176 189 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.176 189 G C 0.609 175.547 174.900 0.063 0.000 1.013 189 G CA -0.318 44.835 45.100 0.087 0.000 0.689 189 G HN 0.491 nan 8.290 nan 0.000 0.506 190 K N -0.069 120.376 120.400 0.074 0.000 2.425 190 K HA 0.165 4.485 4.320 -0.000 0.000 0.201 190 K C 0.805 177.502 176.600 0.162 0.000 1.128 190 K CA -0.376 55.941 56.287 0.049 0.000 1.000 190 K CB -0.092 32.380 32.500 -0.047 0.000 0.961 190 K HN 0.340 nan 8.250 nan 0.000 0.555 191 N N 2.891 121.737 118.700 0.243 0.000 2.315 191 N HA -0.109 4.631 4.740 -0.000 0.000 0.270 191 N C 1.060 176.576 175.510 0.009 0.000 1.329 191 N CA 0.150 53.371 53.050 0.284 0.000 0.860 191 N CB 0.298 38.942 38.487 0.261 0.000 1.095 191 N HN 0.212 nan 8.380 nan 0.000 0.487 192 I N 1.472 121.834 120.570 -0.347 0.000 2.716 192 I HA -0.088 4.082 4.170 -0.000 0.000 0.259 192 I C 0.760 176.607 176.117 -0.449 0.000 1.172 192 I CA 0.606 61.592 61.300 -0.524 0.000 1.478 192 I CB -0.371 36.987 38.000 -1.070 0.000 1.104 192 I HN 0.326 nan 8.210 nan 0.000 0.439 193 Y N 0.864 120.934 120.300 -0.384 0.000 2.206 193 Y HA 0.089 4.639 4.550 -0.000 0.000 0.292 193 Y C 0.283 175.954 175.900 -0.381 0.000 1.123 193 Y CA 0.738 58.539 58.100 -0.498 0.000 1.142 193 Y CB -0.308 37.654 38.460 -0.830 0.000 1.006 193 Y HN 0.044 nan 8.280 nan 0.000 0.518 194 Y N 0.155 120.547 120.300 0.154 0.000 2.331 194 Y HA 0.290 4.840 4.550 -0.000 0.000 0.326 194 Y C -0.186 175.762 175.900 0.079 0.000 1.020 194 Y CA -1.865 56.312 58.100 0.128 0.000 1.136 194 Y CB 1.159 39.676 38.460 0.095 0.000 1.157 194 Y HN -0.260 nan 8.280 nan 0.000 0.444 195 K N 2.672 123.191 120.400 0.200 0.000 2.395 195 K HA 0.160 4.480 4.320 -0.000 0.000 0.283 195 K C -0.425 176.249 176.600 0.123 0.000 1.068 195 K CA 0.164 56.532 56.287 0.134 0.000 1.039 195 K CB 0.289 32.849 32.500 0.100 0.000 0.924 195 K HN 0.639 nan 8.250 nan 0.000 0.468 196 S N 4.146 119.913 115.700 0.113 0.000 2.430 196 S HA 0.035 4.505 4.470 -0.000 0.000 0.282 196 S C 0.165 174.813 174.600 0.081 0.000 1.186 196 S CA -0.553 57.700 58.200 0.088 0.000 1.060 196 S CB 0.696 63.964 63.200 0.113 0.000 0.966 196 S HN 0.549 nan 8.310 nan 0.000 0.501 197 D N 1.692 122.128 120.400 0.060 0.000 2.324 197 D HA 0.066 4.706 4.640 -0.000 0.000 0.235 197 D C -0.368 175.965 176.300 0.055 0.000 1.095 197 D CA 0.216 54.248 54.000 0.054 0.000 0.871 197 D CB 0.155 40.979 40.800 0.039 0.000 0.906 197 D HN 0.227 nan 8.370 nan 0.000 0.522 198 L N 1.326 122.592 121.223 0.073 0.000 2.265 198 L HA 0.195 4.535 4.340 -0.000 0.000 0.289 198 L C 0.203 177.141 176.870 0.115 0.000 1.033 198 L CA -0.337 54.556 54.840 0.087 0.000 0.814 198 L CB 1.353 43.477 42.059 0.108 0.000 1.203 198 L HN -0.254 nan 8.230 nan 0.000 0.423 199 T N 4.410 119.022 114.554 0.096 0.000 2.930 199 T HA 0.339 4.689 4.350 -0.000 0.000 0.306 199 T C 0.207 174.995 174.700 0.147 0.000 1.045 199 T CA -0.098 62.069 62.100 0.112 0.000 1.134 199 T CB 0.804 69.730 68.868 0.097 0.000 0.961 199 T HN 0.449 nan 8.240 nan 0.000 0.545 200 K N 0.783 121.281 120.400 0.165 0.000 2.430 200 K HA 0.576 4.896 4.320 -0.000 0.000 0.268 200 K C -1.535 175.161 176.600 0.160 0.000 1.043 200 K CA -0.848 55.555 56.287 0.194 0.000 0.899 200 K CB 2.110 34.762 32.500 0.253 0.000 1.472 200 K HN 0.570 nan 8.250 nan 0.000 0.451 201 D N 0.472 120.959 120.400 0.146 0.000 2.947 201 D HA 0.474 5.114 4.640 -0.000 0.000 0.224 201 D C -1.672 174.641 176.300 0.021 0.000 1.230 201 D CA -0.391 53.657 54.000 0.081 0.000 0.871 201 D CB 1.300 42.152 40.800 0.086 0.000 1.671 201 D HN 0.310 nan 8.370 nan 0.000 0.507 202 I N 1.983 122.527 120.570 -0.044 0.000 2.533 202 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 202 I C -0.517 175.513 176.117 -0.144 0.000 1.056 202 I CA -0.613 60.584 61.300 -0.172 0.000 1.057 202 I CB 2.464 40.318 38.000 -0.243 0.000 1.240 202 I HN 0.201 nan 8.210 nan 0.000 0.423 203 T N 3.940 118.391 114.554 -0.172 0.000 2.756 203 T HA 0.322 4.672 4.350 -0.000 0.000 0.290 203 T C -0.100 174.520 174.700 -0.134 0.000 0.985 203 T CA -0.283 61.746 62.100 -0.120 0.000 0.955 203 T CB 0.916 69.727 68.868 -0.095 0.000 0.930 203 T HN 0.469 nan 8.240 nan 0.000 0.451 204 T N 3.473 117.968 114.554 -0.097 0.000 2.806 204 T HA 0.442 4.792 4.350 -0.000 0.000 0.290 204 T C -0.010 174.655 174.700 -0.058 0.000 0.966 204 T CA -0.576 61.477 62.100 -0.077 0.000 1.060 204 T CB 0.772 69.608 68.868 -0.054 0.000 0.927 204 T HN 0.422 nan 8.240 nan 0.000 0.485 205 S N 2.376 118.046 115.700 -0.049 0.000 2.552 205 S HA 0.536 5.006 4.470 -0.000 0.000 0.314 205 S C -0.374 174.204 174.600 -0.037 0.000 1.099 205 S CA -0.757 57.417 58.200 -0.043 0.000 1.070 205 S CB 1.241 64.415 63.200 -0.044 0.000 0.998 205 S HN 0.496 nan 8.310 nan 0.000 0.474 206 V N 4.299 124.187 119.914 -0.043 0.000 2.417 206 V HA 0.519 4.639 4.120 -0.000 0.000 0.291 206 V C -0.464 175.598 176.094 -0.053 0.000 1.024 206 V CA -0.719 61.550 62.300 -0.052 0.000 0.861 206 V CB 1.429 33.219 31.823 -0.053 0.000 0.985 206 V HN 0.776 nan 8.190 nan 0.000 0.436 207 L N 5.313 126.501 121.223 -0.059 0.000 2.313 207 L HA 0.797 5.137 4.340 -0.000 0.000 0.283 207 L C -0.048 176.789 176.870 -0.054 0.000 1.013 207 L CA 0.389 55.200 54.840 -0.048 0.000 0.816 207 L CB 2.070 44.110 42.059 -0.031 0.000 1.236 207 L HN 0.772 nan 8.230 nan 0.000 0.419 208 T N 3.394 117.913 114.554 -0.057 0.000 2.812 208 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 208 T C -0.629 174.018 174.700 -0.089 0.000 0.990 208 T CA -0.580 61.475 62.100 -0.074 0.000 0.960 208 T CB 1.581 70.407 68.868 -0.070 0.000 0.948 208 T HN 0.275 nan 8.240 nan 0.000 0.438 209 V N 4.276 124.102 119.914 -0.147 0.000 2.328 209 V HA 0.356 4.476 4.120 -0.000 0.000 0.278 209 V C 0.192 176.182 176.094 -0.173 0.000 1.021 209 V CA -0.932 61.266 62.300 -0.171 0.000 0.838 209 V CB 0.467 32.136 31.823 -0.258 0.000 0.999 209 V HN 1.018 nan 8.190 nan 0.000 0.447 210 N N 4.878 123.511 118.700 -0.112 0.000 2.738 210 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 210 N C 0.930 176.388 175.510 -0.085 0.000 1.047 210 N CA 1.230 54.226 53.050 -0.091 0.000 0.707 210 N CB -1.232 37.198 38.487 -0.094 0.000 0.937 210 N HN 1.092 nan 8.380 nan 0.000 0.545 211 N N -2.060 116.594 118.700 -0.077 0.000 2.924 211 N HA -0.275 4.465 4.740 -0.000 0.000 0.210 211 N C -0.946 174.523 175.510 -0.069 0.000 0.902 211 N CA 1.824 54.836 53.050 -0.063 0.000 1.061 211 N CB -0.425 38.034 38.487 -0.046 0.000 0.985 211 N HN 0.416 nan 8.380 nan 0.000 0.600 212 K N 1.564 121.906 120.400 -0.096 0.000 2.262 212 K HA 0.554 4.874 4.320 -0.000 0.000 0.282 212 K C 0.009 176.549 176.600 -0.101 0.000 1.066 212 K CA 0.289 56.524 56.287 -0.087 0.000 0.901 212 K CB 1.474 33.917 32.500 -0.095 0.000 1.089 212 K HN 0.334 nan 8.250 nan 0.000 0.476 213 A N 2.288 125.061 122.820 -0.077 0.000 2.531 213 A HA -0.007 4.313 4.320 -0.000 0.000 0.236 213 A C 0.098 177.635 177.584 -0.078 0.000 1.062 213 A CA 0.353 52.324 52.037 -0.110 0.000 0.760 213 A CB 0.118 19.023 19.000 -0.158 0.000 0.995 213 A HN 0.873 nan 8.150 nan 0.000 0.501 214 H N 0.229 119.132 119.070 -0.279 0.000 3.400 214 H HA 0.413 4.969 4.556 -0.000 0.000 0.251 214 H C -0.118 174.999 175.328 -0.351 0.000 1.040 214 H CA 0.970 56.845 56.048 -0.287 0.000 1.175 214 H CB 0.497 30.203 29.762 -0.093 0.000 1.487 214 H HN 0.732 nan 8.280 nan 0.000 0.505 215 M N 0.349 119.828 119.600 -0.200 0.000 2.490 215 M HA 0.436 4.916 4.480 -0.000 0.000 0.286 215 M C -2.083 174.131 176.300 -0.143 0.000 1.185 215 M CA -0.670 54.519 55.300 -0.186 0.000 0.912 215 M CB 1.848 34.404 32.600 -0.073 0.000 1.744 215 M HN -0.218 nan 8.290 nan 0.000 0.494 216 V N 2.687 122.537 119.914 -0.106 0.000 2.409 216 V HA 0.602 4.722 4.120 -0.000 0.000 0.291 216 V C -0.398 175.759 176.094 0.105 0.000 1.020 216 V CA -0.409 61.878 62.300 -0.023 0.000 0.848 216 V CB 1.778 33.574 31.823 -0.045 0.000 0.990 216 V HN 0.924 nan 8.190 nan 0.000 0.430 217 T N 6.315 120.903 114.554 0.056 0.000 2.823 217 T HA 0.685 5.035 4.350 -0.000 0.000 0.279 217 T C -0.784 173.932 174.700 0.027 0.000 0.998 217 T CA -0.395 61.738 62.100 0.056 0.000 0.994 217 T CB 1.362 70.226 68.868 -0.008 0.000 0.960 217 T HN 0.209 nan 8.240 nan 0.000 0.448 218 L N 3.417 124.661 121.223 0.036 0.000 2.325 218 L HA 0.416 4.756 4.340 -0.000 0.000 0.281 218 L C -0.210 176.436 176.870 -0.373 0.000 1.004 218 L CA -0.447 54.260 54.840 -0.221 0.000 0.823 218 L CB 1.601 43.478 42.059 -0.302 0.000 1.236 218 L HN 0.584 nan 8.230 nan 0.000 0.415 219 D N 3.355 123.525 120.400 -0.384 0.000 2.412 219 D HA 0.247 4.887 4.640 -0.000 0.000 0.224 219 D C -0.933 175.135 176.300 -0.387 0.000 1.093 219 D CA -0.126 53.705 54.000 -0.283 0.000 0.850 219 D CB 0.811 41.520 40.800 -0.152 0.000 1.046 219 D HN 0.215 nan 8.370 nan 0.000 0.507 220 Y N 0.603 120.637 120.300 -0.444 0.000 2.323 220 Y HA 0.269 4.819 4.550 -0.000 0.000 0.331 220 Y C 1.061 176.854 175.900 -0.179 0.000 1.092 220 Y CA -0.596 57.267 58.100 -0.396 0.000 1.150 220 Y CB 1.484 39.465 38.460 -0.799 0.000 1.200 220 Y HN 0.004 nan 8.280 nan 0.000 0.472 221 T N 3.523 118.150 114.554 0.121 0.000 3.060 221 T HA 0.351 4.701 4.350 -0.000 0.000 0.367 221 T C -0.435 174.410 174.700 0.242 0.000 1.229 221 T CA -0.527 61.681 62.100 0.180 0.000 1.104 221 T CB -0.133 68.828 68.868 0.155 0.000 1.083 221 T HN 0.294 nan 8.240 nan 0.000 0.524 222 V N 3.390 123.453 119.914 0.249 0.000 2.583 222 V HA 0.243 4.363 4.120 -0.000 0.000 0.287 222 V C 0.765 176.907 176.094 0.079 0.000 1.051 222 V CA -0.529 61.894 62.300 0.205 0.000 1.010 222 V CB 1.502 33.465 31.823 0.234 0.000 0.988 222 V HN 0.754 nan 8.190 nan 0.000 0.478 223 Q N 3.805 123.599 119.800 -0.010 0.000 2.835 223 Q HA 0.259 4.599 4.340 -0.000 0.000 0.235 223 Q C -0.322 175.520 176.000 -0.263 0.000 1.313 223 Q CA -0.575 55.030 55.803 -0.330 0.000 1.053 223 Q CB 0.848 29.499 28.738 -0.146 0.000 1.443 223 Q HN 0.822 nan 8.270 nan 0.000 0.576 224 V N 2.309 122.073 119.914 -0.251 0.000 2.434 224 V HA 0.272 4.392 4.120 -0.000 0.000 0.281 224 V C -2.411 173.592 176.094 -0.151 0.000 1.005 224 V CA -1.665 60.552 62.300 -0.138 0.000 1.089 224 V CB -0.350 31.424 31.823 -0.082 0.000 0.978 224 V HN 0.520 nan 8.190 nan 0.000 0.474 225 P HA 0.336 nan 4.420 nan 0.000 0.269 225 P C 1.177 178.448 177.300 -0.047 0.000 1.209 225 P CA 1.392 64.451 63.100 -0.068 0.000 0.776 225 P CB 1.035 32.714 31.700 -0.035 0.000 0.876 226 G N 2.157 110.936 108.800 -0.035 0.000 2.284 226 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.261 226 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.261 226 G C 0.804 175.695 174.900 -0.015 0.000 0.997 226 G CA 0.250 45.340 45.100 -0.017 0.000 0.621 226 G HN 0.791 nan 8.290 nan 0.000 0.534 227 A N 0.630 123.430 122.820 -0.033 0.000 2.503 227 A HA 0.678 4.998 4.320 -0.000 0.000 0.263 227 A C 1.185 178.766 177.584 -0.005 0.000 1.360 227 A CA 1.424 53.450 52.037 -0.019 0.000 0.969 227 A CB -0.526 18.456 19.000 -0.030 0.000 1.000 227 A HN 1.723 nan 8.150 nan 0.000 0.530 228 G N -1.652 107.150 108.800 0.004 0.000 2.788 228 G HA2 0.438 4.398 3.960 -0.000 0.000 0.293 228 G HA3 0.438 4.398 3.960 -0.000 0.000 0.293 228 G C 0.652 175.574 174.900 0.037 0.000 1.305 228 G CA -0.566 44.555 45.100 0.034 0.000 1.005 228 G HN 0.079 nan 8.290 nan 0.000 0.496 229 R N -0.099 120.431 120.500 0.049 0.000 2.177 229 R HA -0.058 4.282 4.340 -0.000 0.000 0.221 229 R C 0.264 176.583 176.300 0.032 0.000 1.110 229 R CA 1.770 57.894 56.100 0.040 0.000 0.875 229 R CB -0.847 29.479 30.300 0.044 0.000 0.810 229 R HN 0.551 nan 8.270 nan 0.000 0.437 230 D N -1.268 119.152 120.400 0.032 0.000 2.930 230 D HA 0.393 5.033 4.640 -0.000 0.000 0.304 230 D C 0.185 176.500 176.300 0.025 0.000 1.298 230 D CA 0.683 54.699 54.000 0.026 0.000 0.949 230 D CB 0.764 41.580 40.800 0.025 0.000 1.013 230 D HN 0.572 nan 8.370 nan 0.000 0.510 231 G N 0.706 109.519 108.800 0.022 0.000 2.279 231 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.223 231 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.223 231 G C 0.800 175.711 174.900 0.018 0.000 1.015 231 G CA -0.275 44.835 45.100 0.018 0.000 0.621 231 G HN 0.709 nan 8.290 nan 0.000 0.506 232 A N 2.099 124.937 122.820 0.030 0.000 2.536 232 A HA 0.554 4.874 4.320 -0.000 0.000 0.234 232 A C -1.051 176.538 177.584 0.008 0.000 1.076 232 A CA 0.768 52.829 52.037 0.041 0.000 0.769 232 A CB 0.088 19.131 19.000 0.072 0.000 1.020 232 A HN 0.432 nan 8.150 nan 0.000 0.508 233 P HA 0.548 nan 4.420 nan 0.000 0.287 233 P C 0.026 177.187 177.300 -0.232 0.000 1.296 233 P CA -0.173 62.833 63.100 -0.157 0.000 0.811 233 P CB 1.289 32.837 31.700 -0.252 0.000 1.211 234 G N -1.034 107.565 108.800 -0.334 0.000 2.537 234 G HA2 0.661 4.621 3.960 -0.000 0.000 0.323 234 G HA3 0.661 4.621 3.960 -0.000 0.000 0.323 234 G C -1.716 172.836 174.900 -0.581 0.000 1.207 234 G CA -0.648 44.309 45.100 -0.237 0.000 0.976 234 G HN 0.269 nan 8.290 nan 0.000 0.487 235 F N 0.823 120.808 119.950 0.060 0.000 2.676 235 F HA 0.448 4.975 4.527 -0.000 0.000 0.371 235 F C 0.556 176.403 175.800 0.078 0.000 1.141 235 F CA -0.599 57.443 58.000 0.070 0.000 1.133 235 F CB 1.761 40.795 39.000 0.057 0.000 1.376 235 F HN 0.244 nan 8.300 nan 0.000 0.491 236 S N 2.510 118.318 115.700 0.181 0.000 2.722 236 S HA 0.797 5.267 4.470 -0.000 0.000 0.292 236 S C -0.543 174.188 174.600 0.219 0.000 1.135 236 S CA -1.041 57.266 58.200 0.177 0.000 1.003 236 S CB 1.740 65.026 63.200 0.143 0.000 1.067 236 S HN 0.470 nan 8.310 nan 0.000 0.546 237 K N 0.676 121.206 120.400 0.217 0.000 2.527 237 K HA 0.636 4.955 4.320 -0.000 0.000 0.260 237 K C -1.406 175.368 176.600 0.290 0.000 0.937 237 K CA -0.750 55.671 56.287 0.224 0.000 0.826 237 K CB 1.659 34.232 32.500 0.122 0.000 1.359 237 K HN 0.586 nan 8.250 nan 0.000 0.434 238 F N -1.235 118.774 119.950 0.098 0.000 2.650 238 F HA 0.714 5.241 4.527 -0.000 0.000 0.320 238 F C -1.091 174.790 175.800 0.136 0.000 1.091 238 F CA -1.243 56.798 58.000 0.068 0.000 0.962 238 F CB 1.815 40.834 39.000 0.032 0.000 1.363 238 F HN 0.435 nan 8.300 nan 0.000 0.482 239 R N 1.863 122.452 120.500 0.148 0.000 2.621 239 R HA 0.796 5.136 4.340 -0.000 0.000 0.284 239 R C -2.211 174.159 176.300 0.117 0.000 0.998 239 R CA -0.705 55.425 56.100 0.050 0.000 0.895 239 R CB 2.010 32.312 30.300 0.002 0.000 1.195 239 R HN 0.940 nan 8.270 nan 0.000 0.450 240 L N 1.393 122.706 121.223 0.150 0.000 2.393 240 L HA 0.561 4.901 4.340 -0.000 0.000 0.260 240 L C -0.649 176.172 176.870 -0.082 0.000 1.002 240 L CA -0.855 54.016 54.840 0.052 0.000 0.818 240 L CB 2.683 44.860 42.059 0.198 0.000 1.369 240 L HN 0.582 nan 8.230 nan 0.000 0.412 241 S N -0.141 115.358 115.700 -0.335 0.000 2.568 241 S HA 0.841 5.311 4.470 -0.000 0.000 0.293 241 S C -1.584 172.667 174.600 -0.581 0.000 1.089 241 S CA -0.570 57.455 58.200 -0.292 0.000 0.945 241 S CB 1.748 64.876 63.200 -0.121 0.000 1.077 241 S HN 0.353 nan 8.310 nan 0.000 0.485 242 Y N -0.207 120.156 120.300 0.106 0.000 2.609 242 Y HA 0.499 5.049 4.550 -0.000 0.000 0.342 242 Y C -0.963 174.910 175.900 -0.044 0.000 1.058 242 Y CA -1.326 56.851 58.100 0.129 0.000 1.055 242 Y CB 0.707 39.306 38.460 0.233 0.000 1.292 242 Y HN 0.698 nan 8.280 nan 0.000 0.476 243 Y N 4.809 125.092 120.300 -0.029 0.000 2.341 243 Y HA 0.438 4.988 4.550 -0.000 0.000 0.340 243 Y C -2.407 173.196 175.900 -0.494 0.000 0.997 243 Y CA -2.919 55.036 58.100 -0.241 0.000 1.149 243 Y CB 1.312 39.622 38.460 -0.250 0.000 1.171 243 Y HN 0.257 nan 8.280 nan 0.000 0.494 244 P HA -0.018 nan 4.420 nan 0.000 0.263 244 P C -1.233 175.809 177.300 -0.429 0.000 1.276 244 P CA 0.705 63.241 63.100 -0.940 0.000 0.986 244 P CB -0.301 31.029 31.700 -0.618 0.000 1.105 245 H N 1.948 120.984 119.070 -0.057 0.000 2.604 245 H HA 0.247 4.803 4.556 -0.000 0.000 0.306 245 H C 0.107 175.488 175.328 0.088 0.000 1.075 245 H CA -0.416 55.653 56.048 0.034 0.000 1.357 245 H CB 0.564 30.173 29.762 -0.255 0.000 1.426 245 H HN 0.408 nan 8.280 nan 0.000 0.470 246 C N 4.983 124.416 119.300 0.221 0.000 2.452 246 C HA -0.018 4.442 4.460 -0.000 0.000 0.379 246 C C 1.965 177.061 174.990 0.177 0.000 1.275 246 C CA -0.560 58.583 59.018 0.208 0.000 2.056 246 C CB 0.079 27.911 27.740 0.153 0.000 2.506 246 C HN 0.875 nan 8.230 nan 0.000 0.560 247 L N 4.735 126.069 121.223 0.185 0.000 2.034 247 L HA -0.226 4.114 4.340 -0.000 0.000 0.217 247 L C 2.414 179.349 176.870 0.109 0.000 1.077 247 L CA 2.829 57.719 54.840 0.083 0.000 0.769 247 L CB -1.010 40.811 42.059 -0.396 0.000 0.890 247 L HN 0.841 nan 8.230 nan 0.000 0.435 248 A N -1.802 121.063 122.820 0.075 0.000 1.851 248 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 248 A C 2.381 180.032 177.584 0.111 0.000 1.195 248 A CA 2.263 54.345 52.037 0.074 0.000 0.622 248 A CB -1.192 17.847 19.000 0.065 0.000 0.831 248 A HN 0.540 nan 8.150 nan 0.000 0.444 249 S N -0.988 114.798 115.700 0.143 0.000 2.359 249 S HA -0.155 4.315 4.470 -0.000 0.000 0.222 249 S C 1.754 176.482 174.600 0.214 0.000 1.038 249 S CA 1.558 59.862 58.200 0.173 0.000 1.051 249 S CB -0.546 62.785 63.200 0.220 0.000 0.944 249 S HN 0.505 nan 8.310 nan 0.000 0.433 250 F N 2.397 122.340 119.950 -0.011 0.000 2.069 250 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 250 F C 2.734 178.462 175.800 -0.121 0.000 1.113 250 F CA 1.376 59.257 58.000 -0.198 0.000 1.214 250 F CB -1.536 37.206 39.000 -0.430 0.000 0.978 250 F HN 0.153 nan 8.300 nan 0.000 0.474 251 T N 0.131 114.800 114.554 0.192 0.000 2.653 251 T HA -0.312 4.038 4.350 -0.000 0.000 0.268 251 T C 1.751 176.448 174.700 -0.006 0.000 1.035 251 T CA 2.133 64.285 62.100 0.087 0.000 1.154 251 T CB -0.358 68.485 68.868 -0.042 0.000 0.862 251 T HN 0.590 nan 8.240 nan 0.000 0.441 252 E N 0.170 120.391 120.200 0.035 0.000 2.158 252 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 252 E C 2.138 178.780 176.600 0.070 0.000 0.982 252 E CA 0.548 56.972 56.400 0.041 0.000 0.823 252 E CB -0.448 29.279 29.700 0.046 0.000 0.766 252 E HN 0.232 nan 8.360 nan 0.000 0.468 253 L N 1.049 122.335 121.223 0.105 0.000 1.948 253 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 253 L C 2.539 179.441 176.870 0.052 0.000 1.074 253 L CA 1.566 56.471 54.840 0.110 0.000 0.753 253 L CB -1.050 41.121 42.059 0.186 0.000 0.888 253 L HN 0.252 nan 8.230 nan 0.000 0.432 254 V N -0.877 119.042 119.914 0.009 0.000 2.546 254 V HA -0.383 3.737 4.120 -0.000 0.000 0.254 254 V C 2.529 178.682 176.094 0.097 0.000 1.076 254 V CA 2.050 64.294 62.300 -0.094 0.000 1.087 254 V CB -0.163 31.453 31.823 -0.345 0.000 0.674 254 V HN 0.631 nan 8.190 nan 0.000 0.470 255 Q N -0.409 119.482 119.800 0.153 0.000 2.062 255 Q HA -0.187 4.153 4.340 -0.000 0.000 0.196 255 Q C 2.181 178.290 176.000 0.182 0.000 0.967 255 Q CA 1.725 57.672 55.803 0.241 0.000 0.832 255 Q CB -0.110 28.716 28.738 0.147 0.000 0.899 255 Q HN 0.922 nan 8.270 nan 0.000 0.442 256 E N -0.041 120.212 120.200 0.088 0.000 2.401 256 E HA -0.132 4.218 4.350 -0.000 0.000 0.199 256 E C 1.626 178.228 176.600 0.003 0.000 1.023 256 E CA 0.790 57.225 56.400 0.057 0.000 0.859 256 E CB -0.149 29.576 29.700 0.042 0.000 0.780 256 E HN 0.273 nan 8.360 nan 0.000 0.523 257 A N 0.945 123.716 122.820 -0.082 0.000 2.019 257 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 257 A C 1.438 178.751 177.584 -0.450 0.000 1.164 257 A CA 0.922 52.773 52.037 -0.310 0.000 0.644 257 A CB -0.565 18.125 19.000 -0.516 0.000 0.805 257 A HN 0.338 nan 8.150 nan 0.000 0.449 258 F N -1.311 118.643 119.950 0.007 0.000 2.695 258 F HA 0.371 4.898 4.527 -0.000 0.000 0.303 258 F C 1.801 177.613 175.800 0.021 0.000 1.091 258 F CA 0.355 58.364 58.000 0.014 0.000 1.300 258 F CB 0.090 39.097 39.000 0.013 0.000 1.071 258 F HN 0.316 nan 8.300 nan 0.000 0.578 259 G N 0.346 109.227 108.800 0.135 0.000 2.153 259 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.252 259 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.252 259 G C 1.317 176.283 174.900 0.110 0.000 0.994 259 G CA 0.314 45.473 45.100 0.098 0.000 0.698 259 G HN 1.131 nan 8.290 nan 0.000 0.521 260 G N -0.882 108.006 108.800 0.148 0.000 2.345 260 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 260 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 260 G C 0.569 175.527 174.900 0.095 0.000 1.058 260 G CA 0.607 45.773 45.100 0.110 0.000 0.632 260 G HN 1.353 nan 8.290 nan 0.000 0.508 261 R N 1.472 122.034 120.500 0.104 0.000 4.045 261 R HA 0.475 4.815 4.340 -0.000 0.000 0.174 261 R C 0.775 177.095 176.300 0.033 0.000 1.805 261 R CA 0.574 56.716 56.100 0.070 0.000 1.368 261 R CB -1.088 29.261 30.300 0.082 0.000 1.362 261 R HN 0.927 nan 8.270 nan 0.000 0.777 262 C N -1.388 117.903 119.300 -0.016 0.000 3.335 262 C HA 0.613 5.073 4.460 -0.000 0.000 0.356 262 C C -1.288 173.643 174.990 -0.098 0.000 1.570 262 C CA -1.080 57.844 59.018 -0.157 0.000 1.271 262 C CB 1.959 29.552 27.740 -0.246 0.000 1.873 262 C HN 0.656 nan 8.230 nan 0.000 0.439 263 Q N 0.483 120.195 119.800 -0.146 0.000 2.337 263 Q HA 0.450 4.790 4.340 -0.000 0.000 0.260 263 Q C -1.281 174.688 176.000 -0.051 0.000 0.982 263 Q CA -0.063 55.705 55.803 -0.058 0.000 0.734 263 Q CB 0.776 29.482 28.738 -0.053 0.000 1.272 263 Q HN 0.938 nan 8.270 nan 0.000 0.461 264 H N 1.266 120.304 119.070 -0.053 0.000 2.488 264 H HA 0.744 5.300 4.556 -0.000 0.000 0.347 264 H C -1.245 174.082 175.328 -0.002 0.000 1.174 264 H CA 0.039 56.073 56.048 -0.023 0.000 1.307 264 H CB 1.671 31.441 29.762 0.013 0.000 1.517 264 H HN 0.475 nan 8.280 nan 0.000 0.554 265 S N 2.658 118.318 115.700 -0.066 0.000 2.583 265 S HA 0.258 4.728 4.470 -0.000 0.000 0.294 265 S C -2.038 172.537 174.600 -0.041 0.000 1.121 265 S CA -0.746 57.498 58.200 0.073 0.000 0.910 265 S CB 0.922 64.139 63.200 0.028 0.000 1.102 265 S HN 0.495 nan 8.310 nan 0.000 0.451 266 V N 6.628 126.575 119.914 0.055 0.000 2.417 266 V HA 0.642 4.762 4.120 -0.000 0.000 0.291 266 V C -0.710 175.414 176.094 0.049 0.000 1.024 266 V CA -0.655 61.603 62.300 -0.069 0.000 0.861 266 V CB 1.160 32.900 31.823 -0.140 0.000 0.985 266 V HN 0.826 nan 8.190 nan 0.000 0.436 267 L N 6.431 127.650 121.223 -0.006 0.000 2.357 267 L HA 0.655 4.995 4.340 -0.000 0.000 0.273 267 L C 1.389 178.272 176.870 0.022 0.000 1.080 267 L CA -0.002 54.850 54.840 0.021 0.000 0.803 267 L CB 0.900 42.907 42.059 -0.087 0.000 1.174 267 L HN 0.690 nan 8.230 nan 0.000 0.443 268 G N 0.183 109.035 108.800 0.087 0.000 2.751 268 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.142 268 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.142 268 G C 0.594 175.363 174.900 -0.218 0.000 1.783 268 G CA 0.221 45.350 45.100 0.048 0.000 1.018 268 G HN 0.724 nan 8.290 nan 0.000 0.474 269 D N -1.584 118.712 120.400 -0.173 0.000 2.149 269 D HA 0.038 4.678 4.640 -0.000 0.000 0.201 269 D C 1.266 177.144 176.300 -0.704 0.000 0.972 269 D CA 0.975 54.736 54.000 -0.398 0.000 0.835 269 D CB 0.217 40.894 40.800 -0.205 0.000 0.966 269 D HN 0.164 nan 8.370 nan 0.000 0.476 270 F N -1.010 118.729 119.950 -0.352 0.000 2.959 270 F HA 0.157 4.684 4.527 -0.000 0.000 0.411 270 F C 0.064 175.654 175.800 -0.349 0.000 0.957 270 F CA -0.241 57.437 58.000 -0.537 0.000 0.967 270 F CB 0.332 39.055 39.000 -0.461 0.000 1.325 270 F HN -0.326 nan 8.300 nan 0.000 0.553 271 K N 2.548 122.936 120.400 -0.021 0.000 2.090 271 K HA 0.418 4.738 4.320 -0.000 0.000 0.249 271 K C -2.538 174.083 176.600 0.034 0.000 0.995 271 K CA -1.746 54.540 56.287 -0.002 0.000 0.914 271 K CB -0.152 32.322 32.500 -0.044 0.000 1.057 271 K HN -0.209 nan 8.250 nan 0.000 0.462 272 P HA -0.115 nan 4.420 nan 0.000 0.267 272 P C -1.386 175.993 177.300 0.132 0.000 1.200 272 P CA 0.254 63.403 63.100 0.083 0.000 0.772 272 P CB 0.278 32.010 31.700 0.053 0.000 0.855 273 Y N 3.087 123.413 120.300 0.044 0.000 2.350 273 Y HA 0.441 4.991 4.550 -0.000 0.000 0.338 273 Y C -0.048 175.893 175.900 0.070 0.000 0.961 273 Y CA -0.968 57.181 58.100 0.080 0.000 1.100 273 Y CB 1.501 40.051 38.460 0.150 0.000 1.179 273 Y HN 0.353 nan 8.280 nan 0.000 0.454 274 R N 7.132 127.262 120.500 -0.616 0.000 2.621 274 R HA 0.630 4.970 4.340 -0.000 0.000 0.292 274 R C -3.250 172.622 176.300 -0.712 0.000 0.969 274 R CA -2.021 53.806 56.100 -0.455 0.000 0.887 274 R CB 1.857 32.034 30.300 -0.205 0.000 1.180 274 R HN 0.428 nan 8.270 nan 0.000 0.450 275 P HA -0.033 nan 4.420 nan 0.000 0.267 275 P C 0.588 177.801 177.300 -0.146 0.000 1.195 275 P CA 1.705 64.681 63.100 -0.207 0.000 0.773 275 P CB 0.439 32.120 31.700 -0.032 0.000 0.837 276 G N 0.078 108.858 108.800 -0.033 0.000 2.228 276 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.270 276 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.270 276 G C 0.413 175.301 174.900 -0.020 0.000 0.976 276 G CA 0.147 45.243 45.100 -0.005 0.000 0.636 276 G HN 0.691 nan 8.290 nan 0.000 0.542 277 Q N 0.003 119.744 119.800 -0.099 0.000 2.485 277 Q HA 0.192 4.532 4.340 -0.000 0.000 0.348 277 Q C 1.935 177.960 176.000 0.042 0.000 1.097 277 Q CA 0.577 56.336 55.803 -0.074 0.000 1.079 277 Q CB 0.294 28.935 28.738 -0.161 0.000 1.108 277 Q HN 0.829 nan 8.270 nan 0.000 0.400 278 A N 4.852 127.704 122.820 0.053 0.000 1.933 278 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 278 A C 0.473 178.134 177.584 0.127 0.000 1.175 278 A CA 1.066 53.148 52.037 0.076 0.000 0.628 278 A CB -0.178 18.859 19.000 0.062 0.000 0.814 278 A HN 0.758 nan 8.150 nan 0.000 0.444 279 Y N 0.373 120.679 120.300 0.009 0.000 2.327 279 Y HA 0.448 4.998 4.550 -0.000 0.000 0.336 279 Y C -0.315 175.598 175.900 0.022 0.000 1.035 279 Y CA -0.922 57.177 58.100 -0.001 0.000 1.165 279 Y CB 1.023 39.472 38.460 -0.019 0.000 1.181 279 Y HN -0.066 nan 8.280 nan 0.000 0.494 280 V N 9.607 129.196 119.914 -0.542 0.000 2.389 280 V HA 0.230 4.350 4.120 -0.000 0.000 0.264 280 V C -2.076 173.443 176.094 -0.958 0.000 1.049 280 V CA -1.751 60.229 62.300 -0.534 0.000 0.932 280 V CB 0.100 31.637 31.823 -0.477 0.000 1.011 280 V HN 0.723 nan 8.190 nan 0.000 0.475 281 P HA 0.198 nan 4.420 nan 0.000 0.271 281 P C 0.410 177.246 177.300 -0.772 0.000 1.218 281 P CA -0.256 62.403 63.100 -0.736 0.000 0.780 281 P CB 0.795 31.955 31.700 -0.899 0.000 0.901 282 C N 1.074 120.022 119.300 -0.588 0.000 2.673 282 C HA 0.202 4.662 4.460 -0.000 0.000 0.264 282 C C 0.268 174.855 174.990 -0.671 0.000 1.304 282 C CA 0.571 59.261 59.018 -0.546 0.000 1.727 282 C CB -1.365 26.170 27.740 -0.343 0.000 1.932 282 C HN 0.490 nan 8.230 nan 0.000 0.563 283 Y N -1.961 117.949 120.300 -0.650 0.000 2.588 283 Y HA 0.531 5.081 4.550 -0.000 0.000 0.343 283 Y C -0.680 174.755 175.900 -0.774 0.000 1.065 283 Y CA -0.934 56.823 58.100 -0.572 0.000 1.038 283 Y CB 1.100 39.280 38.460 -0.467 0.000 1.297 283 Y HN -0.140 nan 8.280 nan 0.000 0.467 284 F N 3.043 122.798 119.950 -0.325 0.000 2.513 284 F HA 0.489 5.016 4.527 -0.000 0.000 0.358 284 F C -0.652 174.990 175.800 -0.263 0.000 1.118 284 F CA -1.031 56.691 58.000 -0.464 0.000 1.037 284 F CB 0.808 39.340 39.000 -0.779 0.000 1.276 284 F HN 0.189 nan 8.300 nan 0.000 0.446 285 I N 4.114 124.658 120.570 -0.043 0.000 2.312 285 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 285 I C 0.072 176.190 176.117 0.002 0.000 1.031 285 I CA -0.255 61.048 61.300 0.006 0.000 1.293 285 I CB 0.404 38.319 38.000 -0.142 0.000 1.403 285 I HN 0.431 nan 8.210 nan 0.000 0.484 286 H N 5.731 124.755 119.070 -0.077 0.000 2.517 286 H HA 0.356 4.912 4.556 -0.000 0.000 0.317 286 H C -0.546 174.683 175.328 -0.166 0.000 1.080 286 H CA -0.566 55.369 56.048 -0.189 0.000 1.301 286 H CB 2.699 32.267 29.762 -0.324 0.000 1.425 286 H HN 0.389 nan 8.280 nan 0.000 0.471 287 V N 6.641 126.503 119.914 -0.086 0.000 2.350 287 V HA 0.259 4.379 4.120 -0.000 0.000 0.285 287 V C -0.931 175.053 176.094 -0.182 0.000 1.014 287 V CA -0.600 61.664 62.300 -0.060 0.000 0.831 287 V CB 0.491 32.336 31.823 0.037 0.000 1.000 287 V HN 0.513 nan 8.190 nan 0.000 0.433 288 L N 5.339 126.445 121.223 -0.196 0.000 2.400 288 L HA 0.773 5.113 4.340 -0.000 0.000 0.264 288 L C 0.001 176.709 176.870 -0.270 0.000 1.061 288 L CA -0.637 54.023 54.840 -0.299 0.000 0.799 288 L CB 1.579 43.389 42.059 -0.417 0.000 1.240 288 L HN 0.606 nan 8.230 nan 0.000 0.461 289 K N 1.789 121.983 120.400 -0.344 0.000 2.695 289 K HA 0.200 4.520 4.320 -0.000 0.000 0.255 289 K C -0.865 175.559 176.600 -0.292 0.000 1.016 289 K CA -0.451 55.698 56.287 -0.230 0.000 0.928 289 K CB 1.584 34.021 32.500 -0.106 0.000 1.235 289 K HN 0.528 nan 8.250 nan 0.000 0.467 290 K N 1.435 121.675 120.400 -0.267 0.000 2.436 290 K HA 0.062 4.382 4.320 -0.000 0.000 0.275 290 K C 0.699 177.258 176.600 -0.068 0.000 0.999 290 K CA 0.413 56.595 56.287 -0.175 0.000 0.980 290 K CB 0.835 33.334 32.500 -0.003 0.000 0.919 290 K HN 0.444 nan 8.250 nan 0.000 0.484 291 T N 1.028 115.562 114.554 -0.034 0.000 2.837 291 T HA 0.148 4.498 4.350 -0.000 0.000 0.248 291 T C 0.547 175.259 174.700 0.021 0.000 1.033 291 T CA 0.758 62.856 62.100 -0.004 0.000 1.150 291 T CB 0.204 69.076 68.868 0.006 0.000 0.865 291 T HN 0.828 nan 8.240 nan 0.000 0.425 292 G N 0.000 108.825 108.800 0.041 0.000 5.446 292 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 292 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 292 G CA 0.000 45.130 45.100 0.050 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925