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 2hf0_1_B DATA FIRST_RESID 1 DATA SEQUENCE CTGVRFSDDE GNTYFGRNLD WSFSYGETIL VTPRGYHYDT VFGAGGKAKP DATA SEQUENCE NAVIGVGVVM ADRPMYFDCA NEHGLAIAGL NFPGYASFVH EPVEGTENVA DATA SEQUENCE TFEFPLWVAR NFDSVDEVEE TLRNVTLVSQ IVPGQQESLL HWFIGDGKRS DATA SEQUENCE IVVEQMADGM HVHHDDVDVL TNQPTFDFHM ENLRNYMCVS NEMAEPTSWG DATA SEQUENCE KASLTAWGAG VGMHGIPGDV SSPSRFVRVA YTNAHYPQQN DEAANVSRLF DATA SEQUENCE HTLGSVQMVD GMAKMGDGQF ERTLFTSGYS SKTNTYYMNT YDDPAIRSYA DATA SEQUENCE MADYDMDSSE LISVAR 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.970 174.990 -0.033 0.000 1.270 1 C CA 0.000 59.019 59.018 0.001 0.000 1.963 1 C CB 0.000 27.738 27.740 -0.004 0.000 2.134 2 T N 1.085 115.585 114.554 -0.091 0.000 2.952 2 T HA 0.760 5.110 4.350 -0.001 0.000 0.305 2 T C -0.151 174.406 174.700 -0.238 0.000 1.064 2 T CA -0.324 61.676 62.100 -0.166 0.000 1.008 2 T CB 2.005 70.784 68.868 -0.148 0.000 1.078 2 T HN 1.203 nan 8.240 nan 0.000 0.459 3 G N 0.733 109.286 108.800 -0.411 0.000 2.481 3 G HA2 0.717 4.677 3.960 -0.001 0.000 0.315 3 G HA3 0.717 4.677 3.960 -0.001 0.000 0.315 3 G C -1.512 172.957 174.900 -0.719 0.000 1.231 3 G CA -0.680 44.082 45.100 -0.564 0.000 0.968 3 G HN 0.710 nan 8.290 nan 0.000 0.482 4 V N 1.204 120.873 119.914 -0.409 0.000 2.777 4 V HA 0.646 4.766 4.120 -0.001 0.000 0.306 4 V C -0.365 175.738 176.094 0.016 0.000 1.112 4 V CA -0.894 61.317 62.300 -0.148 0.000 0.917 4 V CB 2.095 33.864 31.823 -0.089 0.000 1.018 4 V HN 0.853 nan 8.190 nan 0.000 0.426 5 R N 3.651 124.275 120.500 0.207 0.000 2.686 5 R HA 0.840 5.179 4.340 -0.001 0.000 0.283 5 R C -1.860 174.544 176.300 0.173 0.000 0.978 5 R CA -0.351 55.808 56.100 0.098 0.000 0.897 5 R CB 2.311 32.696 30.300 0.142 0.000 1.192 5 R HN 0.699 nan 8.270 nan 0.000 0.457 6 F N -1.097 118.921 119.950 0.114 0.000 2.779 6 F HA 0.626 5.153 4.527 -0.000 0.000 0.316 6 F C -1.282 174.607 175.800 0.148 0.000 1.164 6 F CA -0.950 57.098 58.000 0.081 0.000 0.924 6 F CB 1.127 40.127 39.000 0.000 0.000 1.348 6 F HN 0.328 nan 8.300 nan 0.000 0.467 7 S N -0.468 115.427 115.700 0.325 0.000 2.751 7 S HA 0.607 5.076 4.470 -0.001 0.000 0.310 7 S C -1.269 173.532 174.600 0.334 0.000 1.128 7 S CA -0.620 57.753 58.200 0.289 0.000 0.931 7 S CB 1.716 65.014 63.200 0.163 0.000 1.177 7 S HN 0.803 nan 8.310 nan 0.000 0.530 8 D N -0.402 120.162 120.400 0.274 0.000 2.530 8 D HA 0.188 4.828 4.640 -0.001 0.000 0.282 8 D C 0.203 176.571 176.300 0.114 0.000 1.204 8 D CA -0.576 53.523 54.000 0.165 0.000 1.093 8 D CB -0.150 40.760 40.800 0.183 0.000 1.154 8 D HN 0.486 nan 8.370 nan 0.000 0.593 9 D N -1.250 119.197 120.400 0.079 0.000 2.340 9 D HA -0.064 4.576 4.640 -0.001 0.000 0.220 9 D C 0.052 176.385 176.300 0.055 0.000 1.039 9 D CA 0.315 54.349 54.000 0.057 0.000 0.866 9 D CB 0.334 41.158 40.800 0.040 0.000 0.913 9 D HN 0.414 nan 8.370 nan 0.000 0.523 10 E N -0.722 119.519 120.200 0.068 0.000 2.558 10 E HA 0.239 4.589 4.350 -0.001 0.000 0.205 10 E C 0.893 177.521 176.600 0.048 0.000 1.006 10 E CA 0.042 56.474 56.400 0.053 0.000 0.961 10 E CB 0.946 30.679 29.700 0.054 0.000 1.044 10 E HN 0.249 nan 8.360 nan 0.000 0.465 11 G N 1.947 110.781 108.800 0.057 0.000 2.148 11 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.254 11 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.254 11 G C -0.097 174.818 174.900 0.026 0.000 0.981 11 G CA 0.156 45.280 45.100 0.040 0.000 0.670 11 G HN 0.302 nan 8.290 nan 0.000 0.528 12 N N 0.514 119.238 118.700 0.039 0.000 2.513 12 N HA 0.496 5.236 4.740 -0.001 0.000 0.274 12 N C 0.217 175.668 175.510 -0.098 0.000 1.189 12 N CA 0.388 53.408 53.050 -0.050 0.000 0.975 12 N CB 0.643 39.091 38.487 -0.065 0.000 1.157 12 N HN 0.122 nan 8.380 nan 0.000 0.465 13 T N 1.807 116.205 114.554 -0.261 0.000 2.780 13 T HA 0.210 4.560 4.350 -0.001 0.000 0.294 13 T C -0.836 173.472 174.700 -0.653 0.000 0.949 13 T CA 0.128 62.069 62.100 -0.266 0.000 1.074 13 T CB -0.084 68.717 68.868 -0.112 0.000 0.910 13 T HN 0.255 nan 8.240 nan 0.000 0.501 14 Y N 2.543 122.642 120.300 -0.336 0.000 2.331 14 Y HA 0.602 5.151 4.550 -0.001 0.000 0.334 14 Y C -0.500 175.133 175.900 -0.445 0.000 0.960 14 Y CA -1.292 56.501 58.100 -0.512 0.000 1.130 14 Y CB 1.384 39.276 38.460 -0.947 0.000 1.164 14 Y HN 0.699 nan 8.280 nan 0.000 0.458 15 F N 2.164 121.997 119.950 -0.194 0.000 2.574 15 F HA 0.863 5.389 4.527 -0.001 0.000 0.313 15 F C -0.383 175.410 175.800 -0.012 0.000 1.130 15 F CA -0.374 57.593 58.000 -0.056 0.000 0.936 15 F CB 1.806 40.817 39.000 0.018 0.000 1.219 15 F HN 0.574 nan 8.300 nan 0.000 0.445 16 G N 3.795 112.419 108.800 -0.293 0.000 2.550 16 G HA2 0.643 4.603 3.960 -0.001 0.000 0.293 16 G HA3 0.643 4.603 3.960 -0.001 0.000 0.293 16 G C -2.327 172.438 174.900 -0.226 0.000 1.402 16 G CA -1.084 43.933 45.100 -0.137 0.000 0.784 16 G HN 0.916 nan 8.290 nan 0.000 0.482 17 R N -1.179 119.259 120.500 -0.103 0.000 2.680 17 R HA 0.543 4.882 4.340 -0.001 0.000 0.269 17 R C -1.404 174.835 176.300 -0.102 0.000 1.026 17 R CA -0.934 55.112 56.100 -0.090 0.000 0.889 17 R CB 0.557 30.879 30.300 0.037 0.000 1.241 17 R HN 0.474 nan 8.270 nan 0.000 0.463 18 N N 0.880 119.498 118.700 -0.135 0.000 2.426 18 N HA 0.374 5.114 4.740 -0.001 0.000 0.275 18 N C -1.260 174.128 175.510 -0.203 0.000 1.019 18 N CA -0.764 52.193 53.050 -0.155 0.000 0.941 18 N CB 1.496 39.924 38.487 -0.098 0.000 1.123 18 N HN 0.450 nan 8.380 nan 0.000 0.486 19 L N 3.273 124.254 121.223 -0.403 0.000 2.272 19 L HA 0.328 4.667 4.340 -0.001 0.000 0.284 19 L C -1.107 175.674 176.870 -0.149 0.000 1.045 19 L CA -0.514 54.103 54.840 -0.372 0.000 0.842 19 L CB 0.213 41.760 42.059 -0.853 0.000 1.224 19 L HN 0.458 nan 8.230 nan 0.000 0.430 20 D N 5.587 125.987 120.400 -0.001 0.000 2.232 20 D HA 0.356 4.996 4.640 -0.001 0.000 0.242 20 D C -0.846 175.642 176.300 0.314 0.000 1.093 20 D CA 0.086 54.152 54.000 0.111 0.000 0.845 20 D CB 1.476 42.334 40.800 0.097 0.000 1.124 20 D HN 0.534 nan 8.370 nan 0.000 0.467 21 W N 0.105 121.355 121.300 -0.083 0.000 2.882 21 W HA -0.017 4.643 4.660 -0.001 0.000 0.382 21 W C 0.337 176.786 176.519 -0.117 0.000 1.143 21 W CA -0.509 56.757 57.345 -0.132 0.000 1.155 21 W CB 1.030 30.355 29.460 -0.226 0.000 1.466 21 W HN 0.304 nan 8.180 nan 0.000 0.570 22 S N 0.183 115.562 115.700 -0.534 0.000 2.441 22 S HA 0.136 4.605 4.470 -0.001 0.000 0.224 22 S C -0.022 174.575 174.600 -0.005 0.000 1.043 22 S CA 0.602 58.649 58.200 -0.255 0.000 0.948 22 S CB 0.117 63.157 63.200 -0.267 0.000 0.810 22 S HN 0.473 nan 8.310 nan 0.000 0.504 23 F N 0.791 120.746 119.950 0.008 0.000 2.578 23 F HA 0.807 5.333 4.527 -0.001 0.000 0.311 23 F C -0.229 175.613 175.800 0.070 0.000 1.094 23 F CA -1.430 56.584 58.000 0.023 0.000 0.923 23 F CB 1.324 40.295 39.000 -0.049 0.000 1.230 23 F HN -0.044 nan 8.300 nan 0.000 0.450 24 S N 1.845 117.681 115.700 0.226 0.000 2.566 24 S HA 0.114 4.584 4.470 -0.001 0.000 0.280 24 S C -0.064 174.687 174.600 0.252 0.000 1.343 24 S CA -0.005 58.339 58.200 0.239 0.000 1.036 24 S CB 0.174 63.533 63.200 0.264 0.000 0.866 24 S HN 0.707 nan 8.310 nan 0.000 0.526 25 Y N 1.776 122.297 120.300 0.369 0.000 2.507 25 Y HA 0.324 4.873 4.550 -0.001 0.000 0.254 25 Y C 1.803 177.844 175.900 0.236 0.000 1.171 25 Y CA 0.191 58.508 58.100 0.361 0.000 1.238 25 Y CB 0.337 39.013 38.460 0.359 0.000 1.148 25 Y HN 0.997 nan 8.280 nan 0.000 0.525 26 G N 0.620 109.597 108.800 0.295 0.000 2.141 26 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.242 26 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.242 26 G C 0.052 174.991 174.900 0.065 0.000 0.982 26 G CA 0.159 45.354 45.100 0.158 0.000 0.662 26 G HN 0.341 nan 8.290 nan 0.000 0.527 27 E N 0.479 120.716 120.200 0.062 0.000 2.422 27 E HA 0.508 4.857 4.350 -0.001 0.000 0.260 27 E C -0.163 176.311 176.600 -0.210 0.000 1.108 27 E CA 0.679 56.962 56.400 -0.195 0.000 0.943 27 E CB 0.967 30.421 29.700 -0.411 0.000 0.961 27 E HN 0.190 nan 8.360 nan 0.000 0.443 28 T N 1.188 115.553 114.554 -0.315 0.000 2.821 28 T HA 0.323 4.672 4.350 -0.001 0.000 0.306 28 T C -0.201 174.278 174.700 -0.368 0.000 1.313 28 T CA -0.761 61.170 62.100 -0.281 0.000 1.012 28 T CB 0.878 69.623 68.868 -0.206 0.000 1.298 28 T HN 0.378 nan 8.240 nan 0.000 0.502 29 I N 2.645 122.977 120.570 -0.397 0.000 2.710 29 I HA 0.186 4.356 4.170 -0.001 0.000 0.286 29 I C -0.383 175.506 176.117 -0.380 0.000 1.181 29 I CA 0.165 61.182 61.300 -0.472 0.000 1.430 29 I CB 0.436 37.969 38.000 -0.778 0.000 1.367 29 I HN 0.380 nan 8.210 nan 0.000 0.577 30 L N 8.191 129.206 121.223 -0.347 0.000 2.482 30 L HA 0.422 4.762 4.340 -0.001 0.000 0.269 30 L C -0.822 175.905 176.870 -0.237 0.000 0.967 30 L CA -0.341 54.320 54.840 -0.299 0.000 0.851 30 L CB 1.704 43.534 42.059 -0.381 0.000 1.242 30 L HN 0.221 nan 8.230 nan 0.000 0.404 31 V N 3.548 123.271 119.914 -0.319 0.000 2.427 31 V HA 0.581 4.701 4.120 -0.001 0.000 0.286 31 V C 0.145 176.098 176.094 -0.235 0.000 1.034 31 V CA -0.345 61.761 62.300 -0.324 0.000 0.893 31 V CB 1.737 33.250 31.823 -0.517 0.000 0.982 31 V HN 0.804 nan 8.190 nan 0.000 0.452 32 T N 7.319 121.769 114.554 -0.172 0.000 2.963 32 T HA 0.355 4.705 4.350 -0.001 0.000 0.343 32 T C -2.497 172.140 174.700 -0.105 0.000 1.146 32 T CA -0.992 61.005 62.100 -0.173 0.000 1.016 32 T CB 1.293 70.099 68.868 -0.104 0.000 1.046 32 T HN 0.513 nan 8.240 nan 0.000 0.496 33 P HA 0.222 nan 4.420 nan 0.000 0.272 33 P C 0.645 177.969 177.300 0.041 0.000 1.230 33 P CA -0.513 62.583 63.100 -0.006 0.000 0.788 33 P CB 1.263 32.977 31.700 0.024 0.000 0.949 34 R N 1.232 121.741 120.500 0.016 0.000 2.200 34 R HA -0.074 4.266 4.340 -0.001 0.000 0.234 34 R C 2.210 178.541 176.300 0.052 0.000 1.127 34 R CA 1.696 57.807 56.100 0.018 0.000 0.989 34 R CB -1.024 29.270 30.300 -0.009 0.000 0.869 34 R HN 0.632 nan 8.270 nan 0.000 0.459 35 G N 0.073 108.918 108.800 0.074 0.000 2.712 35 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.212 35 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.212 35 G C 0.168 175.152 174.900 0.140 0.000 1.142 35 G CA -0.383 44.767 45.100 0.085 0.000 0.789 35 G HN 0.252 nan 8.290 nan 0.000 0.535 36 Y N 1.659 121.984 120.300 0.041 0.000 2.620 36 Y HA 0.254 4.803 4.550 -0.001 0.000 0.330 36 Y C 0.378 176.353 175.900 0.125 0.000 1.186 36 Y CA -1.009 57.139 58.100 0.079 0.000 1.467 36 Y CB 0.043 38.538 38.460 0.058 0.000 1.262 36 Y HN 0.259 nan 8.280 nan 0.000 0.550 37 H N 6.540 125.307 119.070 -0.506 0.000 2.562 37 H HA 0.280 4.835 4.556 -0.001 0.000 0.314 37 H C -1.892 173.069 175.328 -0.611 0.000 1.079 37 H CA -0.610 55.206 56.048 -0.387 0.000 1.349 37 H CB 0.404 30.023 29.762 -0.238 0.000 1.432 37 H HN 0.702 nan 8.280 nan 0.000 0.479 38 Y N 4.743 124.704 120.300 -0.564 0.000 2.350 38 Y HA 0.251 4.800 4.550 -0.001 0.000 0.338 38 Y C -1.274 174.512 175.900 -0.189 0.000 0.961 38 Y CA -1.143 56.789 58.100 -0.280 0.000 1.100 38 Y CB 1.264 39.712 38.460 -0.020 0.000 1.179 38 Y HN 0.694 nan 8.280 nan 0.000 0.454 39 D N 4.770 124.703 120.400 -0.779 0.000 2.427 39 D HA 0.128 4.768 4.640 -0.001 0.000 0.226 39 D C -0.230 175.617 176.300 -0.756 0.000 1.076 39 D CA -0.179 53.508 54.000 -0.521 0.000 0.849 39 D CB 1.213 41.883 40.800 -0.217 0.000 1.052 39 D HN 0.657 nan 8.370 nan 0.000 0.515 40 T N -1.316 112.992 114.554 -0.410 0.000 2.908 40 T HA 0.021 4.371 4.350 -0.001 0.000 0.301 40 T C 1.717 176.272 174.700 -0.241 0.000 1.019 40 T CA -0.678 61.327 62.100 -0.160 0.000 1.152 40 T CB 0.946 69.849 68.868 0.057 0.000 0.966 40 T HN 0.065 nan 8.240 nan 0.000 0.540 41 V N 2.112 121.846 119.914 -0.301 0.000 2.392 41 V HA -0.103 4.017 4.120 -0.001 0.000 0.249 41 V C 1.478 177.123 176.094 -0.747 0.000 1.059 41 V CA 1.694 63.663 62.300 -0.553 0.000 1.051 41 V CB -0.893 30.446 31.823 -0.806 0.000 0.658 41 V HN 0.941 nan 8.190 nan 0.000 0.455 42 F N -0.047 119.854 119.950 -0.080 0.000 2.708 42 F HA 0.563 5.090 4.527 0.000 0.000 0.300 42 F C 1.558 177.316 175.800 -0.071 0.000 1.118 42 F CA 0.066 58.021 58.000 -0.075 0.000 1.307 42 F CB -0.090 38.852 39.000 -0.096 0.000 0.986 42 F HN 0.178 nan 8.300 nan 0.000 0.522 43 G N 0.949 109.756 108.800 0.011 0.000 2.221 43 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.265 43 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.265 43 G C 0.450 175.378 174.900 0.046 0.000 1.041 43 G CA -0.057 45.054 45.100 0.019 0.000 0.807 43 G HN 0.711 nan 8.290 nan 0.000 0.502 44 A N -0.079 122.758 122.820 0.029 0.000 2.498 44 A HA 0.649 4.968 4.320 -0.001 0.000 0.239 44 A C 1.459 179.178 177.584 0.225 0.000 1.068 44 A CA 1.041 53.112 52.037 0.057 0.000 0.766 44 A CB 0.299 19.157 19.000 -0.236 0.000 1.003 44 A HN 1.842 nan 8.150 nan 0.000 0.497 45 G N 0.263 109.221 108.800 0.264 0.000 2.631 45 G HA2 0.562 4.521 3.960 -0.001 0.000 0.271 45 G HA3 0.562 4.521 3.960 -0.001 0.000 0.271 45 G C 0.331 175.420 174.900 0.315 0.000 1.302 45 G CA 0.115 45.357 45.100 0.236 0.000 1.002 45 G HN 1.693 nan 8.290 nan 0.000 0.519 46 G N -1.586 107.274 108.800 0.099 0.000 2.576 46 G HA2 0.474 4.433 3.960 -0.001 0.000 0.290 46 G HA3 0.474 4.433 3.960 -0.001 0.000 0.290 46 G C -1.126 173.688 174.900 -0.142 0.000 1.442 46 G CA -0.877 44.190 45.100 -0.054 0.000 0.792 46 G HN 0.567 nan 8.290 nan 0.000 0.491 47 K N 0.515 120.770 120.400 -0.241 0.000 2.412 47 K HA 0.421 4.741 4.320 -0.001 0.000 0.281 47 K C 1.612 178.132 176.600 -0.133 0.000 1.027 47 K CA 0.420 56.577 56.287 -0.218 0.000 0.989 47 K CB 1.221 33.559 32.500 -0.270 0.000 0.935 47 K HN 0.604 nan 8.250 nan 0.000 0.475 48 A N 5.196 127.955 122.820 -0.101 0.000 1.909 48 A HA -0.223 4.097 4.320 -0.001 0.000 0.221 48 A C 0.126 177.670 177.584 -0.067 0.000 1.223 48 A CA 1.659 53.654 52.037 -0.071 0.000 0.658 48 A CB -0.370 18.595 19.000 -0.058 0.000 0.831 48 A HN 0.740 nan 8.150 nan 0.000 0.462 49 K N 0.267 120.623 120.400 -0.073 0.000 2.521 49 K HA 0.466 4.786 4.320 -0.001 0.000 0.248 49 K C -3.219 173.336 176.600 -0.074 0.000 0.978 49 K CA -2.165 54.087 56.287 -0.058 0.000 0.947 49 K CB 1.863 34.339 32.500 -0.040 0.000 1.165 49 K HN 0.120 nan 8.250 nan 0.000 0.445 50 P HA 0.024 nan 4.420 nan 0.000 0.272 50 P C -0.693 176.557 177.300 -0.083 0.000 1.230 50 P CA -0.443 62.598 63.100 -0.099 0.000 0.788 50 P CB 0.514 32.169 31.700 -0.075 0.000 0.949 51 N N -0.228 118.407 118.700 -0.108 0.000 2.530 51 N HA 0.255 4.995 4.740 -0.001 0.000 0.273 51 N C 0.187 175.612 175.510 -0.141 0.000 1.173 51 N CA -0.094 52.886 53.050 -0.118 0.000 0.967 51 N CB 0.336 38.751 38.487 -0.120 0.000 1.109 51 N HN 0.456 nan 8.380 nan 0.000 0.453 52 A N 1.090 123.814 122.820 -0.159 0.000 2.483 52 A HA 0.347 4.667 4.320 -0.001 0.000 0.238 52 A C 0.230 177.690 177.584 -0.206 0.000 1.070 52 A CA -0.210 51.737 52.037 -0.150 0.000 0.770 52 A CB 0.298 19.219 19.000 -0.131 0.000 1.008 52 A HN 0.507 nan 8.150 nan 0.000 0.497 53 V N 3.129 122.911 119.914 -0.220 0.000 2.888 53 V HA 0.807 4.926 4.120 -0.001 0.000 0.309 53 V C -0.853 175.031 176.094 -0.350 0.000 1.114 53 V CA -0.685 61.421 62.300 -0.323 0.000 0.940 53 V CB 1.596 33.186 31.823 -0.388 0.000 1.021 53 V HN 1.076 nan 8.190 nan 0.000 0.426 54 I N 4.190 124.476 120.570 -0.473 0.000 2.934 54 I HA 1.018 5.188 4.170 -0.001 0.000 0.306 54 I C -0.009 175.547 176.117 -0.934 0.000 1.110 54 I CA 0.173 61.154 61.300 -0.531 0.000 1.019 54 I CB 2.258 40.022 38.000 -0.393 0.000 1.227 54 I HN 1.156 nan 8.210 nan 0.000 0.434 55 G N 4.009 112.244 108.800 -0.941 0.000 2.430 55 G HA2 0.484 4.443 3.960 -0.001 0.000 0.300 55 G HA3 0.484 4.443 3.960 -0.001 0.000 0.300 55 G C -2.214 172.411 174.900 -0.459 0.000 1.330 55 G CA -0.500 43.988 45.100 -1.020 0.000 0.813 55 G HN 0.474 nan 8.290 nan 0.000 0.487 56 V N 0.370 120.199 119.914 -0.141 0.000 2.495 56 V HA 0.941 5.061 4.120 -0.001 0.000 0.298 56 V C 0.754 176.690 176.094 -0.263 0.000 1.031 56 V CA 0.748 62.930 62.300 -0.197 0.000 0.871 56 V CB 0.878 32.564 31.823 -0.228 0.000 0.988 56 V HN 1.818 nan 8.190 nan 0.000 0.432 57 G N 2.996 111.458 108.800 -0.564 0.000 2.427 57 G HA2 0.648 4.607 3.960 -0.001 0.000 0.306 57 G HA3 0.648 4.607 3.960 -0.001 0.000 0.306 57 G C -1.380 173.152 174.900 -0.613 0.000 1.280 57 G CA 0.172 44.813 45.100 -0.765 0.000 0.837 57 G HN 1.292 nan 8.290 nan 0.000 0.482 58 V N -2.266 117.385 119.914 -0.439 0.000 2.962 58 V HA 0.872 4.992 4.120 -0.001 0.000 0.313 58 V C -0.455 175.500 176.094 -0.232 0.000 1.099 58 V CA -1.081 61.068 62.300 -0.252 0.000 0.971 58 V CB 1.577 33.348 31.823 -0.087 0.000 1.028 58 V HN 0.903 nan 8.190 nan 0.000 0.430 59 V N 4.555 124.362 119.914 -0.178 0.000 2.407 59 V HA 0.600 4.720 4.120 -0.001 0.000 0.278 59 V C -0.003 176.041 176.094 -0.084 0.000 1.037 59 V CA -0.150 62.065 62.300 -0.141 0.000 0.900 59 V CB 1.109 32.853 31.823 -0.132 0.000 0.983 59 V HN 1.003 nan 8.190 nan 0.000 0.459 60 M N 4.550 124.105 119.600 -0.075 0.000 2.213 60 M HA 0.664 5.144 4.480 -0.001 0.000 0.286 60 M C 0.210 176.480 176.300 -0.050 0.000 1.008 60 M CA -0.286 54.972 55.300 -0.069 0.000 0.937 60 M CB 1.656 34.191 32.600 -0.109 0.000 1.600 60 M HN 1.049 nan 8.290 nan 0.000 0.450 61 A N 3.850 126.653 122.820 -0.028 0.000 2.687 61 A HA -0.199 4.121 4.320 -0.001 0.000 0.299 61 A C 0.495 178.104 177.584 0.042 0.000 1.497 61 A CA 1.446 53.482 52.037 -0.002 0.000 0.751 61 A CB -2.356 16.634 19.000 -0.017 0.000 1.048 61 A HN 1.280 nan 8.150 nan 0.000 0.464 62 D N -2.313 118.113 120.400 0.043 0.000 2.811 62 D HA -0.227 4.413 4.640 -0.001 0.000 0.231 62 D C 0.166 176.581 176.300 0.191 0.000 1.157 62 D CA 2.201 56.258 54.000 0.094 0.000 0.716 62 D CB -0.906 39.965 40.800 0.118 0.000 1.077 62 D HN 1.045 nan 8.370 nan 0.000 0.428 63 R N 0.229 120.815 120.500 0.143 0.000 2.599 63 R HA 0.605 4.945 4.340 -0.001 0.000 0.295 63 R C -2.547 173.756 176.300 0.005 0.000 0.963 63 R CA -2.003 54.236 56.100 0.232 0.000 0.883 63 R CB 1.695 32.221 30.300 0.376 0.000 1.171 63 R HN 0.037 nan 8.270 nan 0.000 0.450 64 P HA 0.168 nan 4.420 nan 0.000 0.287 64 P C -0.646 176.474 177.300 -0.300 0.000 1.307 64 P CA -0.195 62.665 63.100 -0.400 0.000 0.777 64 P CB 0.970 32.289 31.700 -0.635 0.000 0.883 65 M N 4.355 123.808 119.600 -0.245 0.000 2.152 65 M HA 0.260 4.739 4.480 -0.001 0.000 0.354 65 M C -0.581 175.701 176.300 -0.030 0.000 1.173 65 M CA -0.564 54.743 55.300 0.011 0.000 1.110 65 M CB -0.166 32.473 32.600 0.066 0.000 1.366 65 M HN 0.243 nan 8.290 nan 0.000 0.415 66 Y N 1.788 122.160 120.300 0.120 0.000 2.335 66 Y HA 0.170 4.719 4.550 -0.001 0.000 0.331 66 Y C 1.007 177.136 175.900 0.383 0.000 1.094 66 Y CA 0.085 58.245 58.100 0.101 0.000 1.253 66 Y CB 0.480 38.948 38.460 0.013 0.000 1.203 66 Y HN 0.456 nan 8.280 nan 0.000 0.508 67 F N 0.765 120.885 119.950 0.283 0.000 2.186 67 F HA -0.102 4.425 4.527 0.001 0.000 0.299 67 F C 0.775 176.770 175.800 0.325 0.000 1.090 67 F CA 0.792 58.962 58.000 0.282 0.000 1.307 67 F CB -0.353 38.846 39.000 0.332 0.000 1.019 67 F HN 0.455 nan 8.300 nan 0.000 0.489 68 D N -1.779 118.934 120.400 0.521 0.000 2.663 68 D HA 0.438 5.077 4.640 -0.001 0.000 0.233 68 D C -1.185 175.180 176.300 0.109 0.000 1.240 68 D CA -0.597 53.634 54.000 0.385 0.000 0.774 68 D CB 2.433 43.562 40.800 0.549 0.000 1.443 68 D HN 0.196 nan 8.370 nan 0.000 0.441 69 C N -1.202 118.036 119.300 -0.103 0.000 3.275 69 C HA 0.965 5.425 4.460 -0.001 0.000 0.340 69 C C -1.597 173.114 174.990 -0.465 0.000 1.366 69 C CA -0.393 58.312 59.018 -0.521 0.000 1.227 69 C CB 1.015 28.027 27.740 -1.214 0.000 1.512 69 C HN 1.163 nan 8.230 nan 0.000 0.461 70 A N 1.537 124.004 122.820 -0.589 0.000 2.572 70 A HA 0.931 5.250 4.320 -0.001 0.000 0.295 70 A C -0.871 176.323 177.584 -0.651 0.000 1.072 70 A CA -0.227 51.357 52.037 -0.755 0.000 0.691 70 A CB 1.468 19.656 19.000 -1.352 0.000 1.291 70 A HN 1.800 nan 8.150 nan 0.000 0.404 71 N N -0.529 117.834 118.700 -0.561 0.000 2.483 71 N HA 0.305 5.045 4.740 -0.001 0.000 0.285 71 N C 0.430 175.775 175.510 -0.276 0.000 1.210 71 N CA -0.151 52.677 53.050 -0.371 0.000 0.931 71 N CB 0.569 38.892 38.487 -0.273 0.000 1.220 71 N HN 0.736 nan 8.380 nan 0.000 0.542 72 E N -1.147 118.899 120.200 -0.258 0.000 2.401 72 E HA -0.222 4.128 4.350 -0.001 0.000 0.199 72 E C 0.090 176.549 176.600 -0.234 0.000 1.023 72 E CA 1.263 57.518 56.400 -0.242 0.000 0.859 72 E CB -0.549 28.930 29.700 -0.369 0.000 0.780 72 E HN 0.743 nan 8.360 nan 0.000 0.523 73 H N -0.722 118.318 119.070 -0.050 0.000 2.594 73 H HA 0.277 4.833 4.556 0.000 0.000 0.279 73 H C 0.729 176.043 175.328 -0.024 0.000 1.042 73 H CA -0.059 55.964 56.048 -0.042 0.000 1.177 73 H CB 1.322 31.041 29.762 -0.073 0.000 1.524 73 H HN 0.367 nan 8.280 nan 0.000 0.537 74 G N 0.918 109.786 108.800 0.112 0.000 2.144 74 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.218 74 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.218 74 G C -0.324 174.605 174.900 0.047 0.000 0.988 74 G CA -0.122 45.068 45.100 0.150 0.000 0.659 74 G HN 0.220 nan 8.290 nan 0.000 0.522 75 L N 1.121 122.280 121.223 -0.107 0.000 2.307 75 L HA 0.917 5.257 4.340 -0.001 0.000 0.284 75 L C 0.165 176.767 176.870 -0.448 0.000 1.023 75 L CA 0.037 54.741 54.840 -0.228 0.000 0.810 75 L CB 1.544 43.494 42.059 -0.180 0.000 1.231 75 L HN 0.905 nan 8.230 nan 0.000 0.423 76 A N 5.773 128.233 122.820 -0.600 0.000 2.454 76 A HA 0.848 5.168 4.320 -0.001 0.000 0.302 76 A C -1.433 175.568 177.584 -0.972 0.000 1.079 76 A CA -0.532 50.917 52.037 -0.980 0.000 0.731 76 A CB 1.374 19.431 19.000 -1.572 0.000 1.299 76 A HN 0.838 nan 8.150 nan 0.000 0.413 77 I N 0.238 120.377 120.570 -0.718 0.000 2.752 77 I HA 0.748 4.917 4.170 -0.001 0.000 0.295 77 I C -0.723 175.499 176.117 0.176 0.000 1.219 77 I CA -0.516 60.657 61.300 -0.211 0.000 1.030 77 I CB 1.997 39.874 38.000 -0.205 0.000 1.259 77 I HN 1.008 nan 8.210 nan 0.000 0.423 78 A N 4.673 127.797 122.820 0.507 0.000 2.393 78 A HA 0.837 5.156 4.320 -0.001 0.000 0.306 78 A C -0.435 177.423 177.584 0.456 0.000 1.050 78 A CA -0.341 52.001 52.037 0.510 0.000 0.724 78 A CB 1.464 20.793 19.000 0.548 0.000 1.248 78 A HN 0.908 nan 8.150 nan 0.000 0.424 79 G N 0.939 109.963 108.800 0.374 0.000 2.356 79 G HA2 0.573 4.533 3.960 -0.001 0.000 0.298 79 G HA3 0.573 4.533 3.960 -0.001 0.000 0.298 79 G C -0.594 174.279 174.900 -0.045 0.000 1.145 79 G CA -0.367 44.750 45.100 0.027 0.000 0.850 79 G HN 0.678 nan 8.290 nan 0.000 0.487 80 L N 1.397 122.545 121.223 -0.125 0.000 2.388 80 L HA 0.377 4.717 4.340 -0.001 0.000 0.264 80 L C 0.248 177.149 176.870 0.052 0.000 0.998 80 L CA -1.008 53.834 54.840 0.003 0.000 0.817 80 L CB 2.277 44.373 42.059 0.060 0.000 1.338 80 L HN 0.543 nan 8.230 nan 0.000 0.414 81 N N 1.103 119.819 118.700 0.027 0.000 2.458 81 N HA 0.122 4.862 4.740 -0.001 0.000 0.258 81 N C -0.793 174.801 175.510 0.139 0.000 1.219 81 N CA 0.336 53.411 53.050 0.042 0.000 0.902 81 N CB 0.657 39.169 38.487 0.043 0.000 1.076 81 N HN 0.529 nan 8.380 nan 0.000 0.455 82 F N 3.647 123.527 119.950 -0.116 0.000 2.697 82 F HA 0.285 4.811 4.527 -0.001 0.000 0.367 82 F C -2.319 173.488 175.800 0.011 0.000 1.300 82 F CA -1.243 56.648 58.000 -0.183 0.000 1.121 82 F CB 1.000 39.761 39.000 -0.397 0.000 1.188 82 F HN 0.365 nan 8.300 nan 0.000 0.511 83 P HA 0.250 nan 4.420 nan 0.000 0.272 83 P C 0.783 178.035 177.300 -0.081 0.000 1.223 83 P CA 1.440 64.535 63.100 -0.008 0.000 0.784 83 P CB 1.444 33.178 31.700 0.056 0.000 0.923 84 G N 1.134 109.816 108.800 -0.196 0.000 2.241 84 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.244 84 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.244 84 G C 0.435 174.766 174.900 -0.948 0.000 0.998 84 G CA 0.357 45.187 45.100 -0.449 0.000 0.621 84 G HN 0.537 nan 8.290 nan 0.000 0.519 85 Y N 0.087 120.064 120.300 -0.539 0.000 2.846 85 Y HA 0.661 5.210 4.550 -0.001 0.000 0.258 85 Y C 1.979 177.604 175.900 -0.458 0.000 1.077 85 Y CA 0.243 57.944 58.100 -0.664 0.000 1.270 85 Y CB -0.158 37.444 38.460 -1.430 0.000 1.476 85 Y HN 0.547 nan 8.280 nan 0.000 0.460 86 A N 1.066 123.717 122.820 -0.281 0.000 2.548 86 A HA 0.417 4.737 4.320 -0.001 0.000 0.247 86 A C 0.243 177.718 177.584 -0.182 0.000 1.067 86 A CA 0.783 52.789 52.037 -0.052 0.000 0.757 86 A CB -0.066 19.060 19.000 0.210 0.000 0.996 86 A HN 0.168 nan 8.150 nan 0.000 0.504 87 S N 1.524 116.964 115.700 -0.434 0.000 2.603 87 S HA 0.706 5.176 4.470 -0.001 0.000 0.274 87 S C -1.319 172.956 174.600 -0.542 0.000 1.168 87 S CA -0.514 57.511 58.200 -0.292 0.000 0.963 87 S CB 0.297 63.399 63.200 -0.163 0.000 1.078 87 S HN 0.529 nan 8.310 nan 0.000 0.477 88 F N 2.759 122.700 119.950 -0.015 0.000 2.563 88 F HA 0.573 5.100 4.527 -0.000 0.000 0.316 88 F C 0.509 176.111 175.800 -0.330 0.000 1.076 88 F CA -1.083 56.858 58.000 -0.099 0.000 0.921 88 F CB 1.474 40.453 39.000 -0.034 0.000 1.209 88 F HN 0.444 nan 8.300 nan 0.000 0.462 89 V N -0.924 118.908 119.914 -0.136 0.000 3.139 89 V HA 0.102 4.221 4.120 -0.001 0.000 0.307 89 V C -0.102 175.728 176.094 -0.440 0.000 1.095 89 V CA 0.154 62.261 62.300 -0.322 0.000 1.160 89 V CB 0.509 32.228 31.823 -0.173 0.000 1.003 89 V HN 0.931 nan 8.190 nan 0.000 0.489 90 H N 0.155 119.213 119.070 -0.020 0.000 2.755 90 H HA 0.459 5.015 4.556 -0.001 0.000 0.273 90 H C -0.018 175.227 175.328 -0.139 0.000 1.055 90 H CA -0.049 55.970 56.048 -0.049 0.000 1.191 90 H CB 0.477 30.246 29.762 0.012 0.000 1.536 90 H HN 0.775 nan 8.280 nan 0.000 0.529 91 E N 1.762 121.888 120.200 -0.123 0.000 2.266 91 E HA 0.255 4.605 4.350 -0.001 0.000 0.268 91 E C -2.625 173.818 176.600 -0.263 0.000 0.879 91 E CA -2.422 53.876 56.400 -0.169 0.000 0.762 91 E CB 2.260 31.925 29.700 -0.058 0.000 1.199 91 E HN 0.011 nan 8.360 nan 0.000 0.422 92 P HA 0.016 nan 4.420 nan 0.000 0.269 92 P C -0.631 176.583 177.300 -0.144 0.000 1.215 92 P CA -0.222 62.715 63.100 -0.272 0.000 0.780 92 P CB 0.553 32.139 31.700 -0.190 0.000 0.898 93 V N 2.378 122.218 119.914 -0.124 0.000 2.398 93 V HA 0.149 4.269 4.120 -0.001 0.000 0.286 93 V C 0.706 176.768 176.094 -0.052 0.000 1.026 93 V CA -0.627 61.626 62.300 -0.078 0.000 0.868 93 V CB 0.904 32.682 31.823 -0.076 0.000 0.982 93 V HN 0.511 nan 8.190 nan 0.000 0.443 94 E N 2.866 123.046 120.200 -0.033 0.000 2.465 94 E HA 0.289 4.639 4.350 -0.001 0.000 0.260 94 E C 1.259 177.851 176.600 -0.013 0.000 0.980 94 E CA 1.062 57.452 56.400 -0.017 0.000 0.927 94 E CB 0.606 30.300 29.700 -0.010 0.000 0.934 94 E HN 1.060 nan 8.360 nan 0.000 0.459 95 G N 2.960 111.758 108.800 -0.004 0.000 2.284 95 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.247 95 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.247 95 G C 0.581 175.484 174.900 0.005 0.000 1.012 95 G CA 0.539 45.641 45.100 0.003 0.000 0.618 95 G HN 0.677 nan 8.290 nan 0.000 0.521 96 T N -0.792 113.756 114.554 -0.010 0.000 2.847 96 T HA 0.621 4.971 4.350 -0.001 0.000 0.279 96 T C -0.172 174.523 174.700 -0.008 0.000 0.984 96 T CA -0.361 61.732 62.100 -0.012 0.000 0.988 96 T CB 1.874 70.717 68.868 -0.042 0.000 1.040 96 T HN 0.152 nan 8.240 nan 0.000 0.528 97 E N 2.417 122.615 120.200 -0.003 0.000 2.089 97 E HA 0.218 4.567 4.350 -0.001 0.000 0.284 97 E C -0.417 176.087 176.600 -0.160 0.000 1.023 97 E CA -0.368 56.018 56.400 -0.025 0.000 0.819 97 E CB 0.504 30.254 29.700 0.083 0.000 1.076 97 E HN 0.523 nan 8.360 nan 0.000 0.396 98 N N 2.377 120.988 118.700 -0.149 0.000 2.426 98 N HA 0.233 4.973 4.740 -0.001 0.000 0.257 98 N C -0.720 174.667 175.510 -0.205 0.000 1.002 98 N CA -0.265 52.675 53.050 -0.183 0.000 0.942 98 N CB 1.993 40.399 38.487 -0.136 0.000 1.112 98 N HN 0.097 nan 8.380 nan 0.000 0.499 99 V N 1.305 121.023 119.914 -0.327 0.000 2.444 99 V HA 0.395 4.515 4.120 -0.001 0.000 0.294 99 V C 0.393 176.353 176.094 -0.224 0.000 1.022 99 V CA -1.240 60.820 62.300 -0.399 0.000 0.850 99 V CB 1.391 32.758 31.823 -0.760 0.000 0.992 99 V HN 0.711 nan 8.190 nan 0.000 0.426 100 A N 3.296 126.076 122.820 -0.066 0.000 2.566 100 A HA 0.223 4.542 4.320 -0.001 0.000 0.245 100 A C 1.591 178.993 177.584 -0.303 0.000 1.056 100 A CA 0.767 52.717 52.037 -0.145 0.000 0.757 100 A CB 0.017 18.723 19.000 -0.489 0.000 0.979 100 A HN 0.939 nan 8.150 nan 0.000 0.508 101 T N 2.285 116.714 114.554 -0.209 0.000 2.653 101 T HA -0.254 4.096 4.350 -0.001 0.000 0.268 101 T C 1.410 176.200 174.700 0.151 0.000 1.035 101 T CA 2.738 64.778 62.100 -0.099 0.000 1.154 101 T CB -0.621 68.103 68.868 -0.240 0.000 0.862 101 T HN 0.879 nan 8.240 nan 0.000 0.441 102 F N 2.265 122.312 119.950 0.161 0.000 2.365 102 F HA 0.093 4.620 4.527 -0.001 0.000 0.300 102 F C 1.986 177.909 175.800 0.204 0.000 1.090 102 F CA 0.975 59.090 58.000 0.192 0.000 1.408 102 F CB -0.686 38.389 39.000 0.125 0.000 1.060 102 F HN 0.340 nan 8.300 nan 0.000 0.534 103 E N -0.600 119.380 120.200 -0.366 0.000 2.474 103 E HA -0.061 4.288 4.350 -0.001 0.000 0.195 103 E C 1.643 178.302 176.600 0.098 0.000 1.039 103 E CA -0.118 56.215 56.400 -0.112 0.000 0.881 103 E CB -0.785 28.777 29.700 -0.230 0.000 0.970 103 E HN 0.403 nan 8.360 nan 0.000 0.486 104 F N 3.367 123.259 119.950 -0.097 0.000 2.134 104 F HA 0.026 4.553 4.527 -0.000 0.000 0.299 104 F C -0.992 174.816 175.800 0.014 0.000 1.097 104 F CA 0.654 58.580 58.000 -0.123 0.000 1.264 104 F CB -0.899 37.810 39.000 -0.485 0.000 1.001 104 F HN 0.024 nan 8.300 nan 0.000 0.479 105 P HA -0.166 nan 4.420 nan 0.000 0.215 105 P C 2.050 179.280 177.300 -0.117 0.000 1.157 105 P CA 1.382 64.404 63.100 -0.131 0.000 0.863 105 P CB -0.207 31.572 31.700 0.132 0.000 0.787 106 L N -1.466 119.781 121.223 0.040 0.000 2.042 106 L HA -0.099 4.241 4.340 -0.001 0.000 0.210 106 L C 2.241 179.093 176.870 -0.030 0.000 1.076 106 L CA 1.709 56.549 54.840 -0.000 0.000 0.749 106 L CB -1.430 40.646 42.059 0.028 0.000 0.893 106 L HN -0.039 nan 8.230 nan 0.000 0.432 107 W N -0.307 120.915 121.300 -0.131 0.000 2.355 107 W HA -0.195 4.465 4.660 -0.001 0.000 0.309 107 W C 2.636 179.143 176.519 -0.020 0.000 1.206 107 W CA 2.940 60.256 57.345 -0.050 0.000 1.284 107 W CB -0.631 28.852 29.460 0.038 0.000 1.145 107 W HN 0.178 nan 8.180 nan 0.000 0.502 108 V N 1.508 121.359 119.914 -0.105 0.000 2.295 108 V HA -0.164 3.956 4.120 -0.001 0.000 0.246 108 V C 2.062 178.039 176.094 -0.195 0.000 1.049 108 V CA 2.836 65.001 62.300 -0.225 0.000 1.024 108 V CB -1.335 30.229 31.823 -0.432 0.000 0.648 108 V HN 0.200 nan 8.190 nan 0.000 0.447 109 A N -0.049 122.613 122.820 -0.264 0.000 1.933 109 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 109 A C 2.417 179.850 177.584 -0.252 0.000 1.175 109 A CA 1.990 53.856 52.037 -0.286 0.000 0.628 109 A CB -0.634 18.147 19.000 -0.366 0.000 0.814 109 A HN 0.628 nan 8.150 nan 0.000 0.444 110 R N -1.042 119.300 120.500 -0.262 0.000 2.093 110 R HA -0.009 4.331 4.340 -0.001 0.000 0.224 110 R C 1.072 177.170 176.300 -0.335 0.000 1.101 110 R CA 1.524 57.474 56.100 -0.250 0.000 0.979 110 R CB -0.138 30.039 30.300 -0.205 0.000 0.877 110 R HN 0.683 nan 8.270 nan 0.000 0.441 111 N N -1.583 116.809 118.700 -0.512 0.000 2.220 111 N HA 0.110 4.850 4.740 -0.001 0.000 0.195 111 N C -0.936 173.843 175.510 -1.217 0.000 1.123 111 N CA -0.053 52.465 53.050 -0.886 0.000 0.874 111 N CB 0.692 38.447 38.487 -1.221 0.000 0.995 111 N HN -0.086 nan 8.380 nan 0.000 0.498 112 F N -0.493 119.261 119.950 -0.326 0.000 2.588 112 F HA 0.388 4.915 4.527 -0.000 0.000 0.314 112 F C 0.174 175.860 175.800 -0.190 0.000 1.069 112 F CA -1.066 56.780 58.000 -0.257 0.000 0.931 112 F CB 1.678 40.505 39.000 -0.287 0.000 1.260 112 F HN -0.195 nan 8.300 nan 0.000 0.465 113 D N -0.028 120.373 120.400 0.002 0.000 2.469 113 D HA 0.145 4.785 4.640 -0.001 0.000 0.213 113 D C -0.151 176.128 176.300 -0.036 0.000 1.135 113 D CA 0.562 54.535 54.000 -0.046 0.000 0.834 113 D CB 0.779 41.478 40.800 -0.168 0.000 1.009 113 D HN 0.425 nan 8.370 nan 0.000 0.507 114 S N -1.882 113.805 115.700 -0.020 0.000 2.587 114 S HA 0.253 4.722 4.470 -0.001 0.000 0.269 114 S C 0.567 175.125 174.600 -0.070 0.000 1.154 114 S CA -0.662 57.509 58.200 -0.048 0.000 0.824 114 S CB 1.293 64.467 63.200 -0.044 0.000 1.118 114 S HN -0.237 nan 8.310 nan 0.000 0.462 115 V N 1.360 121.218 119.914 -0.093 0.000 2.427 115 V HA -0.094 4.026 4.120 -0.001 0.000 0.248 115 V C 2.121 178.153 176.094 -0.104 0.000 1.051 115 V CA 2.252 64.481 62.300 -0.118 0.000 1.048 115 V CB -1.045 30.703 31.823 -0.124 0.000 0.666 115 V HN 0.928 nan 8.190 nan 0.000 0.456 116 D N 0.191 120.544 120.400 -0.078 0.000 2.133 116 D HA -0.217 4.423 4.640 -0.001 0.000 0.192 116 D C 2.214 178.490 176.300 -0.041 0.000 1.001 116 D CA 1.697 55.664 54.000 -0.054 0.000 0.844 116 D CB -0.161 40.617 40.800 -0.037 0.000 0.944 116 D HN 0.564 nan 8.370 nan 0.000 0.447 117 E N -0.069 120.118 120.200 -0.022 0.000 2.031 117 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 117 E C 2.363 178.893 176.600 -0.116 0.000 0.994 117 E CA 0.701 57.127 56.400 0.043 0.000 0.800 117 E CB 0.020 29.837 29.700 0.194 0.000 0.752 117 E HN 0.081 nan 8.360 nan 0.000 0.447 118 V N 1.506 121.229 119.914 -0.318 0.000 2.287 118 V HA -0.306 3.814 4.120 -0.001 0.000 0.248 118 V C 2.401 178.311 176.094 -0.308 0.000 1.053 118 V CA 2.270 64.197 62.300 -0.622 0.000 1.027 118 V CB -0.551 30.998 31.823 -0.457 0.000 0.646 118 V HN 0.318 nan 8.190 nan 0.000 0.447 119 E N -0.012 120.096 120.200 -0.154 0.000 2.085 119 E HA -0.310 4.040 4.350 -0.001 0.000 0.194 119 E C 2.162 178.744 176.600 -0.031 0.000 0.994 119 E CA 1.663 58.030 56.400 -0.054 0.000 0.801 119 E CB -0.104 29.589 29.700 -0.011 0.000 0.743 119 E HN 0.614 nan 8.360 nan 0.000 0.453 120 E N -0.078 120.101 120.200 -0.035 0.000 2.058 120 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 120 E C 1.940 178.548 176.600 0.014 0.000 0.997 120 E CA 2.180 58.582 56.400 0.002 0.000 0.801 120 E CB -0.508 29.204 29.700 0.020 0.000 0.746 120 E HN 0.210 nan 8.360 nan 0.000 0.450 121 T N 0.764 115.311 114.554 -0.011 0.000 2.915 121 T HA -0.033 4.317 4.350 -0.001 0.000 0.269 121 T C 1.720 176.459 174.700 0.065 0.000 1.071 121 T CA 0.836 62.972 62.100 0.061 0.000 1.132 121 T CB -0.176 68.747 68.868 0.092 0.000 0.878 121 T HN 0.128 nan 8.240 nan 0.000 0.479 122 L N 0.643 121.873 121.223 0.012 0.000 2.265 122 L HA -0.037 4.303 4.340 -0.001 0.000 0.215 122 L C 2.594 179.477 176.870 0.022 0.000 1.117 122 L CA 1.007 55.870 54.840 0.039 0.000 0.782 122 L CB -0.432 41.650 42.059 0.038 0.000 0.914 122 L HN 0.200 nan 8.230 nan 0.000 0.441 123 R N -0.229 120.283 120.500 0.020 0.000 2.241 123 R HA -0.137 4.203 4.340 -0.001 0.000 0.224 123 R C 1.048 177.355 176.300 0.012 0.000 1.101 123 R CA 1.029 57.135 56.100 0.010 0.000 0.995 123 R CB -0.296 30.012 30.300 0.014 0.000 0.870 123 R HN 0.243 nan 8.270 nan 0.000 0.463 124 N N -0.229 118.490 118.700 0.032 0.000 2.299 124 N HA 0.080 4.820 4.740 -0.001 0.000 0.246 124 N C -1.315 174.207 175.510 0.020 0.000 1.254 124 N CA -0.078 52.989 53.050 0.029 0.000 0.879 124 N CB 0.983 39.501 38.487 0.052 0.000 1.214 124 N HN -0.183 nan 8.380 nan 0.000 0.510 125 V N 0.753 120.669 119.914 0.003 0.000 2.481 125 V HA 0.418 4.538 4.120 -0.001 0.000 0.286 125 V C 0.163 176.193 176.094 -0.107 0.000 1.042 125 V CA -0.322 61.944 62.300 -0.057 0.000 0.928 125 V CB 1.545 33.337 31.823 -0.050 0.000 0.986 125 V HN 0.137 nan 8.190 nan 0.000 0.462 126 T N 6.422 120.885 114.554 -0.152 0.000 2.758 126 T HA 0.545 4.894 4.350 -0.001 0.000 0.285 126 T C -0.270 174.292 174.700 -0.229 0.000 0.981 126 T CA -0.301 61.702 62.100 -0.161 0.000 0.965 126 T CB 0.747 69.525 68.868 -0.151 0.000 0.927 126 T HN 0.346 nan 8.240 nan 0.000 0.448 127 L N 3.977 125.091 121.223 -0.182 0.000 2.261 127 L HA 0.457 4.797 4.340 -0.001 0.000 0.289 127 L C -0.331 176.496 176.870 -0.072 0.000 1.059 127 L CA -0.732 53.993 54.840 -0.191 0.000 0.816 127 L CB 0.712 42.710 42.059 -0.102 0.000 1.191 127 L HN 0.351 nan 8.230 nan 0.000 0.431 128 V N 2.258 122.039 119.914 -0.222 0.000 2.398 128 V HA 0.309 4.429 4.120 -0.001 0.000 0.286 128 V C 0.202 176.205 176.094 -0.152 0.000 1.026 128 V CA -0.456 61.696 62.300 -0.246 0.000 0.868 128 V CB 1.661 33.103 31.823 -0.635 0.000 0.982 128 V HN 0.731 nan 8.190 nan 0.000 0.443 129 S N 3.850 119.518 115.700 -0.054 0.000 2.448 129 S HA 0.314 4.784 4.470 -0.001 0.000 0.320 129 S C -0.272 174.500 174.600 0.287 0.000 1.071 129 S CA -0.568 57.664 58.200 0.053 0.000 1.113 129 S CB 0.743 63.963 63.200 0.034 0.000 0.972 129 S HN 0.826 nan 8.310 nan 0.000 0.465 130 Q N 5.253 125.220 119.800 0.277 0.000 2.255 130 Q HA 0.137 4.476 4.340 -0.001 0.000 0.280 130 Q C -0.163 175.920 176.000 0.138 0.000 1.068 130 Q CA -0.158 55.806 55.803 0.269 0.000 0.911 130 Q CB 0.304 29.244 28.738 0.336 0.000 1.157 130 Q HN 0.590 nan 8.270 nan 0.000 0.380 131 I N 4.842 125.431 120.570 0.032 0.000 2.556 131 I HA 0.068 4.237 4.170 -0.001 0.000 0.284 131 I C -0.189 175.936 176.117 0.013 0.000 1.114 131 I CA 0.046 61.323 61.300 -0.038 0.000 1.418 131 I CB 0.670 38.586 38.000 -0.141 0.000 1.394 131 I HN 0.388 nan 8.210 nan 0.000 0.552 132 V N 8.381 128.302 119.914 0.011 0.000 2.409 132 V HA 0.286 4.405 4.120 -0.001 0.000 0.290 132 V C -2.245 173.854 176.094 0.009 0.000 1.017 132 V CA -1.663 60.645 62.300 0.013 0.000 0.841 132 V CB 1.833 33.663 31.823 0.013 0.000 1.003 132 V HN 0.609 nan 8.190 nan 0.000 0.426 133 P HA 0.205 nan 4.420 nan 0.000 0.265 133 P C 0.633 177.942 177.300 0.014 0.000 1.193 133 P CA 0.285 63.390 63.100 0.009 0.000 0.765 133 P CB 0.700 32.404 31.700 0.006 0.000 0.823 134 G N 2.179 110.991 108.800 0.020 0.000 4.433 134 G HA2 0.102 4.061 3.960 -0.001 0.000 0.304 134 G HA3 0.102 4.061 3.960 -0.001 0.000 0.304 134 G C 0.084 175.004 174.900 0.034 0.000 1.254 134 G CA -0.084 45.029 45.100 0.021 0.000 0.999 134 G HN 0.445 nan 8.290 nan 0.000 0.576 135 Q N 0.327 120.150 119.800 0.039 0.000 2.474 135 Q HA 0.174 4.513 4.340 -0.001 0.000 0.256 135 Q C 0.241 176.275 176.000 0.057 0.000 1.048 135 Q CA 0.301 56.137 55.803 0.055 0.000 0.922 135 Q CB 0.616 29.382 28.738 0.046 0.000 1.288 135 Q HN 0.368 nan 8.270 nan 0.000 0.484 136 Q N 1.733 121.579 119.800 0.076 0.000 2.259 136 Q HA 0.127 4.467 4.340 -0.001 0.000 0.246 136 Q C -0.727 175.318 176.000 0.074 0.000 0.920 136 Q CA -0.323 55.526 55.803 0.077 0.000 0.895 136 Q CB 1.075 29.872 28.738 0.098 0.000 1.220 136 Q HN 0.597 nan 8.270 nan 0.000 0.439 137 E N 0.957 121.207 120.200 0.083 0.000 2.452 137 E HA -0.029 4.320 4.350 -0.001 0.000 0.261 137 E C -0.422 176.237 176.600 0.098 0.000 0.987 137 E CA 0.137 56.600 56.400 0.104 0.000 0.926 137 E CB 0.599 30.396 29.700 0.161 0.000 0.934 137 E HN 0.293 nan 8.360 nan 0.000 0.452 138 S N 3.484 119.231 115.700 0.079 0.000 2.474 138 S HA 0.207 4.677 4.470 -0.001 0.000 0.276 138 S C -0.383 174.290 174.600 0.122 0.000 1.227 138 S CA -0.568 57.663 58.200 0.051 0.000 1.050 138 S CB 0.036 63.248 63.200 0.020 0.000 0.939 138 S HN 0.367 nan 8.310 nan 0.000 0.490 139 L N 6.817 128.126 121.223 0.142 0.000 2.433 139 L HA 0.461 4.801 4.340 -0.001 0.000 0.256 139 L C -0.726 176.257 176.870 0.188 0.000 1.063 139 L CA -0.286 54.721 54.840 0.278 0.000 0.922 139 L CB 0.576 42.761 42.059 0.209 0.000 1.238 139 L HN 0.489 nan 8.230 nan 0.000 0.466 140 L N 1.187 122.481 121.223 0.119 0.000 2.304 140 L HA 0.637 4.977 4.340 -0.001 0.000 0.268 140 L C -0.149 176.513 176.870 -0.345 0.000 1.010 140 L CA -0.919 53.805 54.840 -0.193 0.000 0.813 140 L CB 1.900 43.643 42.059 -0.526 0.000 1.315 140 L HN 0.532 nan 8.230 nan 0.000 0.445 141 H N -2.186 116.522 119.070 -0.603 0.000 2.771 141 H HA 0.549 5.104 4.556 -0.001 0.000 0.367 141 H C -1.786 173.165 175.328 -0.628 0.000 1.172 141 H CA -1.137 54.550 56.048 -0.603 0.000 1.186 141 H CB 1.958 31.301 29.762 -0.699 0.000 1.790 141 H HN 0.386 nan 8.280 nan 0.000 0.556 142 W N 1.739 123.152 121.300 0.187 0.000 2.819 142 W HA 0.311 4.970 4.660 -0.001 0.000 0.337 142 W C -1.542 175.066 176.519 0.147 0.000 1.077 142 W CA -0.945 56.525 57.345 0.209 0.000 1.226 142 W CB 2.323 32.019 29.460 0.393 0.000 1.419 142 W HN 0.408 nan 8.180 nan 0.000 0.502 143 F N 4.526 124.595 119.950 0.199 0.000 2.426 143 F HA 0.618 5.145 4.527 -0.001 0.000 0.348 143 F C -0.726 175.250 175.800 0.293 0.000 1.124 143 F CA -1.343 56.738 58.000 0.135 0.000 1.008 143 F CB 0.539 39.561 39.000 0.036 0.000 1.139 143 F HN 0.118 nan 8.300 nan 0.000 0.452 144 I N 5.571 126.042 120.570 -0.165 0.000 2.466 144 I HA 0.633 4.803 4.170 -0.001 0.000 0.289 144 I C 0.022 175.929 176.117 -0.349 0.000 1.026 144 I CA -0.754 60.417 61.300 -0.215 0.000 1.078 144 I CB 1.864 39.783 38.000 -0.135 0.000 1.249 144 I HN 0.735 nan 8.210 nan 0.000 0.429 145 G N 3.833 112.450 108.800 -0.306 0.000 2.620 145 G HA2 0.661 4.621 3.960 -0.001 0.000 0.301 145 G HA3 0.661 4.621 3.960 -0.001 0.000 0.301 145 G C -1.588 173.217 174.900 -0.159 0.000 1.347 145 G CA -0.339 44.646 45.100 -0.192 0.000 0.971 145 G HN 0.608 nan 8.290 nan 0.000 0.488 146 D N -0.731 119.612 120.400 -0.095 0.000 2.726 146 D HA 0.484 5.124 4.640 -0.001 0.000 0.241 146 D C 1.514 177.797 176.300 -0.028 0.000 1.150 146 D CA 0.103 54.064 54.000 -0.065 0.000 1.089 146 D CB 0.276 41.034 40.800 -0.070 0.000 1.260 146 D HN 0.553 nan 8.370 nan 0.000 0.637 147 G N -1.107 107.679 108.800 -0.023 0.000 2.534 147 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.217 147 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.217 147 G C 1.050 175.954 174.900 0.008 0.000 1.128 147 G CA 0.490 45.584 45.100 -0.009 0.000 0.784 147 G HN 0.390 nan 8.290 nan 0.000 0.542 148 K N -0.740 119.656 120.400 -0.006 0.000 2.329 148 K HA 0.207 4.526 4.320 -0.001 0.000 0.198 148 K C 0.972 177.572 176.600 -0.000 0.000 1.085 148 K CA 0.133 56.419 56.287 -0.001 0.000 0.961 148 K CB 0.572 33.062 32.500 -0.017 0.000 0.971 148 K HN 0.377 nan 8.250 nan 0.000 0.502 149 R N 0.223 120.711 120.500 -0.020 0.000 2.741 149 R HA 0.278 4.618 4.340 -0.001 0.000 0.276 149 R C -1.616 174.652 176.300 -0.052 0.000 1.028 149 R CA -0.794 55.292 56.100 -0.023 0.000 0.865 149 R CB 1.113 31.378 30.300 -0.058 0.000 1.268 149 R HN -0.014 nan 8.270 nan 0.000 0.475 150 S N 0.906 116.586 115.700 -0.034 0.000 2.566 150 S HA 0.791 5.260 4.470 -0.001 0.000 0.298 150 S C 0.180 174.757 174.600 -0.037 0.000 1.083 150 S CA -0.812 57.329 58.200 -0.098 0.000 0.978 150 S CB 1.347 64.460 63.200 -0.145 0.000 1.073 150 S HN 0.677 nan 8.310 nan 0.000 0.491 151 I N -1.294 119.236 120.570 -0.067 0.000 3.108 151 I HA 0.902 5.072 4.170 -0.001 0.000 0.312 151 I C -1.453 174.695 176.117 0.052 0.000 1.095 151 I CA -1.500 59.814 61.300 0.023 0.000 1.000 151 I CB 2.016 40.042 38.000 0.043 0.000 1.229 151 I HN 0.442 nan 8.210 nan 0.000 0.454 152 V N 3.436 123.374 119.914 0.039 0.000 2.531 152 V HA 0.412 4.532 4.120 -0.001 0.000 0.301 152 V C -0.278 175.930 176.094 0.190 0.000 1.034 152 V CA -0.617 61.706 62.300 0.037 0.000 0.865 152 V CB 1.860 33.467 31.823 -0.359 0.000 0.995 152 V HN 0.542 nan 8.190 nan 0.000 0.424 153 V N 4.472 124.560 119.914 0.290 0.000 2.347 153 V HA 0.469 4.589 4.120 -0.001 0.000 0.280 153 V C -0.117 176.244 176.094 0.446 0.000 1.021 153 V CA -0.478 62.053 62.300 0.385 0.000 0.847 153 V CB 1.393 33.513 31.823 0.495 0.000 0.990 153 V HN 0.931 nan 8.190 nan 0.000 0.444 154 E N 3.376 123.816 120.200 0.400 0.000 2.207 154 E HA 0.348 4.698 4.350 -0.001 0.000 0.250 154 E C -0.801 176.037 176.600 0.397 0.000 0.890 154 E CA -0.598 56.041 56.400 0.398 0.000 0.749 154 E CB 1.870 31.805 29.700 0.391 0.000 1.193 154 E HN 0.644 nan 8.360 nan 0.000 0.423 155 Q N 4.494 124.478 119.800 0.307 0.000 2.322 155 Q HA 0.373 4.713 4.340 -0.001 0.000 0.256 155 Q C -1.031 174.909 176.000 -0.101 0.000 0.960 155 Q CA 0.335 56.187 55.803 0.082 0.000 0.934 155 Q CB 0.610 29.338 28.738 -0.017 0.000 1.200 155 Q HN 0.502 nan 8.270 nan 0.000 0.435 156 M N 1.803 121.412 119.600 0.014 0.000 2.744 156 M HA 0.565 5.045 4.480 -0.001 0.000 0.283 156 M C 0.578 176.860 176.300 -0.030 0.000 1.275 156 M CA -0.800 54.495 55.300 -0.008 0.000 0.796 156 M CB 1.541 34.218 32.600 0.129 0.000 1.739 156 M HN 0.628 nan 8.290 nan 0.000 0.454 157 A N 0.244 123.037 122.820 -0.045 0.000 2.076 157 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 157 A C 1.164 178.747 177.584 -0.002 0.000 1.160 157 A CA 2.185 54.197 52.037 -0.043 0.000 0.653 157 A CB -0.827 18.142 19.000 -0.052 0.000 0.801 157 A HN 0.896 nan 8.150 nan 0.000 0.455 158 D N -2.264 118.174 120.400 0.063 0.000 2.339 158 D HA 0.399 5.038 4.640 -0.001 0.000 0.217 158 D C 0.847 177.174 176.300 0.044 0.000 1.050 158 D CA 0.847 54.891 54.000 0.074 0.000 0.856 158 D CB -0.226 40.650 40.800 0.126 0.000 0.922 158 D HN 0.794 nan 8.370 nan 0.000 0.518 159 G N -0.292 108.529 108.800 0.034 0.000 2.343 159 G HA2 0.028 3.988 3.960 -0.001 0.000 0.465 159 G HA3 0.028 3.988 3.960 -0.001 0.000 0.465 159 G C -1.457 173.411 174.900 -0.054 0.000 1.282 159 G CA -0.531 44.529 45.100 -0.066 0.000 0.996 159 G HN 0.218 nan 8.290 nan 0.000 0.521 160 M N 1.081 120.606 119.600 -0.125 0.000 2.144 160 M HA 0.570 5.049 4.480 -0.001 0.000 0.356 160 M C -0.779 175.428 176.300 -0.156 0.000 1.217 160 M CA -0.498 54.781 55.300 -0.034 0.000 1.087 160 M CB 0.588 33.167 32.600 -0.035 0.000 1.609 160 M HN 0.660 nan 8.290 nan 0.000 0.467 161 H N 2.783 121.875 119.070 0.037 0.000 2.505 161 H HA 0.516 5.071 4.556 -0.001 0.000 0.338 161 H C -1.028 174.237 175.328 -0.105 0.000 1.057 161 H CA -0.555 55.453 56.048 -0.066 0.000 1.202 161 H CB 1.666 31.427 29.762 -0.002 0.000 1.466 161 H HN 0.382 nan 8.280 nan 0.000 0.499 162 V N 5.060 124.908 119.914 -0.109 0.000 2.378 162 V HA 0.212 4.331 4.120 -0.001 0.000 0.288 162 V C -0.264 175.743 176.094 -0.146 0.000 1.016 162 V CA -0.707 61.567 62.300 -0.044 0.000 0.840 162 V CB 0.550 32.385 31.823 0.021 0.000 0.994 162 V HN 0.826 nan 8.190 nan 0.000 0.431 163 H N 2.905 122.024 119.070 0.083 0.000 2.492 163 H HA 0.445 5.000 4.556 -0.001 0.000 0.345 163 H C -0.385 175.035 175.328 0.153 0.000 1.136 163 H CA -0.612 55.476 56.048 0.067 0.000 1.202 163 H CB 1.485 31.217 29.762 -0.051 0.000 1.524 163 H HN 0.669 nan 8.280 nan 0.000 0.506 164 H N 1.712 120.889 119.070 0.177 0.000 2.955 164 H HA -0.059 4.497 4.556 -0.000 0.000 0.290 164 H C -0.069 175.377 175.328 0.197 0.000 1.047 164 H CA -0.284 55.851 56.048 0.145 0.000 1.484 164 H CB 0.791 30.639 29.762 0.142 0.000 1.501 164 H HN 0.462 nan 8.280 nan 0.000 0.521 165 D N 3.668 124.214 120.400 0.243 0.000 2.468 165 D HA -0.005 4.635 4.640 -0.001 0.000 0.218 165 D C 0.227 176.731 176.300 0.339 0.000 1.155 165 D CA -0.314 53.872 54.000 0.310 0.000 0.924 165 D CB 0.294 41.223 40.800 0.215 0.000 1.029 165 D HN 0.514 nan 8.370 nan 0.000 0.515 166 D N 1.835 122.456 120.400 0.367 0.000 2.269 166 D HA -0.101 4.539 4.640 -0.001 0.000 0.208 166 D C 1.991 178.412 176.300 0.203 0.000 0.963 166 D CA 0.730 54.878 54.000 0.247 0.000 0.864 166 D CB 0.490 41.423 40.800 0.221 0.000 0.936 166 D HN 0.430 nan 8.370 nan 0.000 0.505 167 V N -2.443 117.615 119.914 0.241 0.000 3.649 167 V HA 0.089 4.208 4.120 -0.001 0.000 0.275 167 V C 0.075 176.232 176.094 0.104 0.000 1.281 167 V CA 0.047 62.431 62.300 0.140 0.000 1.143 167 V CB -0.197 31.681 31.823 0.091 0.000 0.892 167 V HN -0.115 nan 8.190 nan 0.000 0.441 168 D N -0.135 120.386 120.400 0.202 0.000 2.800 168 D HA -0.137 4.503 4.640 -0.001 0.000 0.232 168 D C -0.281 176.106 176.300 0.146 0.000 1.137 168 D CA 1.050 55.213 54.000 0.272 0.000 0.718 168 D CB -1.098 39.831 40.800 0.216 0.000 1.084 168 D HN 0.503 nan 8.370 nan 0.000 0.432 169 V N 0.167 120.007 119.914 -0.124 0.000 3.048 169 V HA 0.736 4.856 4.120 -0.001 0.000 0.303 169 V C -0.871 174.823 176.094 -0.667 0.000 1.214 169 V CA -0.858 61.096 62.300 -0.577 0.000 0.984 169 V CB 2.784 34.283 31.823 -0.541 0.000 1.054 169 V HN 0.101 nan 8.190 nan 0.000 0.430 170 L N 2.683 123.420 121.223 -0.810 0.000 2.506 170 L HA 0.802 5.141 4.340 -0.001 0.000 0.257 170 L C -0.183 176.517 176.870 -0.284 0.000 0.964 170 L CA 0.545 55.129 54.840 -0.427 0.000 0.836 170 L CB 2.403 44.103 42.059 -0.598 0.000 1.384 170 L HN 0.754 nan 8.230 nan 0.000 0.410 171 T N 0.856 115.408 114.554 -0.003 0.000 2.101 171 T HA 0.553 4.902 4.350 -0.001 0.000 0.186 171 T C -0.228 174.609 174.700 0.227 0.000 0.743 171 T CA -0.310 61.820 62.100 0.050 0.000 1.232 171 T CB 0.598 69.515 68.868 0.082 0.000 2.686 171 T HN 0.644 nan 8.240 nan 0.000 0.449 172 N N 0.168 119.015 118.700 0.245 0.000 3.254 172 N HA 0.382 5.122 4.740 -0.001 0.000 0.344 172 N C -0.709 175.000 175.510 0.331 0.000 1.417 172 N CA -0.389 52.832 53.050 0.285 0.000 0.646 172 N CB -0.196 38.409 38.487 0.197 0.000 1.493 172 N HN 0.365 nan 8.380 nan 0.000 0.547 173 Q N 1.146 121.057 119.800 0.186 0.000 2.454 173 Q HA 0.225 4.565 4.340 -0.001 0.000 0.247 173 Q C -1.769 174.146 176.000 -0.141 0.000 1.028 173 Q CA -0.720 55.009 55.803 -0.123 0.000 0.910 173 Q CB 0.215 28.790 28.738 -0.271 0.000 1.276 173 Q HN 0.375 nan 8.270 nan 0.000 0.489 174 P HA 0.057 nan 4.420 nan 0.000 0.335 174 P C -0.465 176.536 177.300 -0.498 0.000 1.388 174 P CA -0.237 62.205 63.100 -1.096 0.000 0.859 174 P CB -0.339 30.701 31.700 -1.099 0.000 2.107 175 T N -3.512 110.839 114.554 -0.340 0.000 2.813 175 T HA 0.088 4.438 4.350 -0.001 0.000 0.297 175 T C 1.028 175.798 174.700 0.117 0.000 1.036 175 T CA -0.252 61.904 62.100 0.093 0.000 1.044 175 T CB -0.367 68.569 68.868 0.113 0.000 0.993 175 T HN 0.151 nan 8.240 nan 0.000 0.535 176 F N 1.132 121.075 119.950 -0.012 0.000 2.134 176 F HA -0.053 4.474 4.527 -0.000 0.000 0.299 176 F C 1.954 177.654 175.800 -0.166 0.000 1.097 176 F CA 1.758 59.679 58.000 -0.132 0.000 1.264 176 F CB -0.569 38.144 39.000 -0.478 0.000 1.001 176 F HN 0.613 nan 8.300 nan 0.000 0.479 177 D N -0.087 120.212 120.400 -0.168 0.000 2.123 177 D HA -0.258 4.382 4.640 -0.001 0.000 0.196 177 D C 2.161 178.326 176.300 -0.226 0.000 0.992 177 D CA 1.551 55.457 54.000 -0.156 0.000 0.833 177 D CB -0.875 39.946 40.800 0.036 0.000 0.954 177 D HN 0.381 nan 8.370 nan 0.000 0.455 178 F N 1.755 121.529 119.950 -0.294 0.000 2.065 178 F HA -0.283 4.243 4.527 -0.001 0.000 0.298 178 F C 2.501 178.036 175.800 -0.441 0.000 1.112 178 F CA 1.757 59.544 58.000 -0.355 0.000 1.212 178 F CB -0.244 38.492 39.000 -0.440 0.000 0.975 178 F HN 0.061 nan 8.300 nan 0.000 0.476 179 H N -0.468 118.325 119.070 -0.461 0.000 2.353 179 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 179 H C 2.345 177.231 175.328 -0.736 0.000 1.090 179 H CA 1.833 57.393 56.048 -0.813 0.000 1.327 179 H CB -0.381 28.371 29.762 -1.684 0.000 1.383 179 H HN 0.293 nan 8.280 nan 0.000 0.508 180 M N 0.642 119.891 119.600 -0.584 0.000 2.175 180 M HA -0.097 4.383 4.480 -0.001 0.000 0.264 180 M C 2.029 178.186 176.300 -0.238 0.000 1.063 180 M CA 0.982 56.068 55.300 -0.356 0.000 1.119 180 M CB -0.559 31.806 32.600 -0.391 0.000 1.377 180 M HN 0.226 nan 8.290 nan 0.000 0.415 181 E N 0.130 120.137 120.200 -0.322 0.000 2.047 181 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 181 E C 1.758 178.186 176.600 -0.287 0.000 0.987 181 E CA 1.039 57.271 56.400 -0.279 0.000 0.799 181 E CB -0.653 28.855 29.700 -0.320 0.000 0.752 181 E HN 0.461 nan 8.360 nan 0.000 0.449 182 N N 1.233 119.657 118.700 -0.460 0.000 2.094 182 N HA -0.158 4.581 4.740 -0.001 0.000 0.191 182 N C 1.954 177.484 175.510 0.034 0.000 1.023 182 N CA 0.860 53.721 53.050 -0.315 0.000 0.857 182 N CB -0.368 37.846 38.487 -0.455 0.000 1.013 182 N HN 0.103 nan 8.380 nan 0.000 0.426 183 L N 0.027 121.296 121.223 0.077 0.000 2.129 183 L HA -0.197 4.142 4.340 -0.001 0.000 0.212 183 L C 2.297 179.277 176.870 0.185 0.000 1.087 183 L CA 1.211 56.196 54.840 0.242 0.000 0.757 183 L CB -0.344 41.831 42.059 0.193 0.000 0.896 183 L HN 0.273 nan 8.230 nan 0.000 0.434 184 R N -0.234 120.286 120.500 0.034 0.000 2.152 184 R HA -0.118 4.222 4.340 -0.001 0.000 0.232 184 R C 1.957 178.208 176.300 -0.081 0.000 1.117 184 R CA 1.042 57.137 56.100 -0.009 0.000 0.981 184 R CB -0.455 29.818 30.300 -0.046 0.000 0.870 184 R HN 0.469 nan 8.270 nan 0.000 0.451 185 N N 0.360 118.936 118.700 -0.207 0.000 2.258 185 N HA -0.191 4.549 4.740 -0.001 0.000 0.187 185 N C 0.597 175.746 175.510 -0.602 0.000 1.012 185 N CA 1.421 54.177 53.050 -0.490 0.000 0.870 185 N CB -0.070 37.923 38.487 -0.823 0.000 0.977 185 N HN 0.384 nan 8.380 nan 0.000 0.434 186 Y N 0.297 120.603 120.300 0.009 0.000 2.607 186 Y HA 0.262 4.812 4.550 -0.000 0.000 0.266 186 Y C 1.967 177.898 175.900 0.052 0.000 1.178 186 Y CA -0.379 57.732 58.100 0.019 0.000 1.226 186 Y CB -0.467 38.005 38.460 0.020 0.000 1.144 186 Y HN 0.031 nan 8.280 nan 0.000 0.528 187 M N -2.807 116.861 119.600 0.113 0.000 2.460 187 M HA -0.067 4.413 4.480 -0.001 0.000 0.263 187 M C 0.905 177.273 176.300 0.114 0.000 1.071 187 M CA 1.503 56.875 55.300 0.121 0.000 1.096 187 M CB -0.679 31.965 32.600 0.073 0.000 1.408 187 M HN 0.230 nan 8.290 nan 0.000 0.463 188 C N 0.885 120.239 119.300 0.089 0.000 2.696 188 C HA 0.306 4.765 4.460 -0.001 0.000 0.264 188 C C 1.188 176.237 174.990 0.099 0.000 1.288 188 C CA -0.751 58.317 59.018 0.084 0.000 1.717 188 C CB -0.697 27.078 27.740 0.058 0.000 1.893 188 C HN 0.338 nan 8.230 nan 0.000 0.577 189 V N 2.142 122.124 119.914 0.114 0.000 2.599 189 V HA 0.249 4.369 4.120 -0.001 0.000 0.300 189 V C 0.354 176.527 176.094 0.131 0.000 1.034 189 V CA 0.860 63.206 62.300 0.076 0.000 1.115 189 V CB 0.983 32.808 31.823 0.003 0.000 0.934 189 V HN 0.470 nan 8.190 nan 0.000 0.485 190 S N 2.925 118.679 115.700 0.090 0.000 2.536 190 S HA 0.405 4.875 4.470 -0.001 0.000 0.287 190 S C 0.655 175.310 174.600 0.093 0.000 1.101 190 S CA -0.725 57.543 58.200 0.113 0.000 0.950 190 S CB 1.359 64.611 63.200 0.088 0.000 1.056 190 S HN 0.892 nan 8.310 nan 0.000 0.481 191 N N 2.581 121.324 118.700 0.072 0.000 2.398 191 N HA 0.046 4.786 4.740 -0.001 0.000 0.188 191 N C -0.198 175.340 175.510 0.048 0.000 1.122 191 N CA 0.086 53.172 53.050 0.061 0.000 0.866 191 N CB -0.031 38.463 38.487 0.012 0.000 0.970 191 N HN 0.499 nan 8.380 nan 0.000 0.462 192 E N 0.475 120.706 120.200 0.052 0.000 2.349 192 E HA 0.048 4.398 4.350 -0.001 0.000 0.265 192 E C -0.090 176.525 176.600 0.025 0.000 1.064 192 E CA -0.734 55.687 56.400 0.035 0.000 0.886 192 E CB 0.944 30.666 29.700 0.037 0.000 1.036 192 E HN 0.178 nan 8.360 nan 0.000 0.413 193 M N 1.923 121.532 119.600 0.014 0.000 2.284 193 M HA 0.046 4.526 4.480 -0.001 0.000 0.351 193 M C -0.453 175.846 176.300 -0.002 0.000 1.443 193 M CA 0.154 55.456 55.300 0.004 0.000 1.031 193 M CB 0.250 32.848 32.600 -0.003 0.000 1.893 193 M HN 0.460 nan 8.290 nan 0.000 0.456 194 A N 5.417 128.231 122.820 -0.011 0.000 2.492 194 A HA 0.292 4.611 4.320 -0.001 0.000 0.254 194 A C -0.020 177.539 177.584 -0.040 0.000 1.091 194 A CA -0.400 51.623 52.037 -0.023 0.000 0.768 194 A CB -0.116 18.857 19.000 -0.044 0.000 1.028 194 A HN 0.765 nan 8.150 nan 0.000 0.498 195 E N 2.248 122.432 120.200 -0.027 0.000 2.277 195 E HA 0.382 4.731 4.350 -0.001 0.000 0.274 195 E C -2.317 174.254 176.600 -0.049 0.000 1.022 195 E CA -1.990 54.391 56.400 -0.032 0.000 0.853 195 E CB 0.195 29.887 29.700 -0.014 0.000 1.086 195 E HN 0.416 nan 8.360 nan 0.000 0.397 196 P HA 0.044 nan 4.420 nan 0.000 0.264 196 P C -0.435 176.838 177.300 -0.045 0.000 1.193 196 P CA 0.438 63.494 63.100 -0.073 0.000 0.763 196 P CB 0.576 32.238 31.700 -0.064 0.000 0.810 197 T N 1.268 115.789 114.554 -0.055 0.000 2.816 197 T HA 0.550 4.900 4.350 -0.001 0.000 0.299 197 T C -1.117 173.584 174.700 0.002 0.000 1.230 197 T CA -0.486 61.614 62.100 0.000 0.000 1.007 197 T CB 0.882 69.780 68.868 0.050 0.000 1.289 197 T HN 0.139 nan 8.240 nan 0.000 0.508 198 S N 1.150 116.902 115.700 0.086 0.000 2.503 198 S HA 0.633 5.102 4.470 -0.001 0.000 0.301 198 S C -1.635 173.162 174.600 0.328 0.000 1.087 198 S CA -0.638 57.628 58.200 0.110 0.000 1.042 198 S CB 0.715 63.959 63.200 0.073 0.000 1.043 198 S HN 0.566 nan 8.310 nan 0.000 0.489 199 W N 2.463 123.741 121.300 -0.037 0.000 2.278 199 W HA 0.576 5.236 4.660 -0.001 0.000 0.317 199 W C 0.971 177.475 176.519 -0.025 0.000 1.030 199 W CA -0.428 56.899 57.345 -0.030 0.000 1.334 199 W CB 0.040 29.481 29.460 -0.032 0.000 1.215 199 W HN 1.125 nan 8.180 nan 0.000 0.405 200 G N 3.188 112.080 108.800 0.154 0.000 2.583 200 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.292 200 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.292 200 G C 1.171 176.114 174.900 0.072 0.000 1.203 200 G CA 0.824 45.975 45.100 0.085 0.000 0.987 200 G HN 0.492 nan 8.290 nan 0.000 0.554 201 K N 1.417 121.849 120.400 0.053 0.000 2.459 201 K HA 0.440 4.760 4.320 -0.001 0.000 0.193 201 K C 1.231 177.847 176.600 0.027 0.000 1.030 201 K CA 0.612 56.919 56.287 0.033 0.000 1.026 201 K CB 0.212 32.724 32.500 0.021 0.000 0.809 201 K HN 0.748 nan 8.250 nan 0.000 0.504 202 A N 1.917 124.763 122.820 0.043 0.000 2.302 202 A HA 0.136 4.455 4.320 -0.001 0.000 0.295 202 A C -0.030 177.538 177.584 -0.028 0.000 1.235 202 A CA -0.240 51.798 52.037 0.002 0.000 0.876 202 A CB 0.566 19.568 19.000 0.004 0.000 1.133 202 A HN 0.077 nan 8.150 nan 0.000 0.533 203 S N 3.466 119.133 115.700 -0.056 0.000 2.448 203 S HA 0.447 4.916 4.470 -0.001 0.000 0.279 203 S C -0.230 174.273 174.600 -0.161 0.000 1.195 203 S CA -0.433 57.717 58.200 -0.083 0.000 1.051 203 S CB -0.546 62.615 63.200 -0.066 0.000 0.948 203 S HN 0.528 nan 8.310 nan 0.000 0.493 204 L N 5.583 126.674 121.223 -0.220 0.000 2.275 204 L HA 0.531 4.871 4.340 -0.001 0.000 0.288 204 L C 0.637 177.335 176.870 -0.286 0.000 1.046 204 L CA -0.604 54.040 54.840 -0.327 0.000 0.805 204 L CB 1.549 43.312 42.059 -0.494 0.000 1.193 204 L HN 0.750 nan 8.230 nan 0.000 0.426 205 T N -0.106 114.246 114.554 -0.336 0.000 2.901 205 T HA 0.794 5.143 4.350 -0.001 0.000 0.293 205 T C -0.316 174.112 174.700 -0.453 0.000 1.084 205 T CA -0.832 61.086 62.100 -0.304 0.000 1.008 205 T CB 2.005 70.740 68.868 -0.221 0.000 1.170 205 T HN 0.596 nan 8.240 nan 0.000 0.509 206 A N 1.043 123.653 122.820 -0.350 0.000 2.340 206 A HA 0.491 4.810 4.320 -0.001 0.000 0.268 206 A C 1.083 178.481 177.584 -0.311 0.000 1.100 206 A CA -0.934 50.879 52.037 -0.373 0.000 0.803 206 A CB -0.000 18.910 19.000 -0.150 0.000 1.043 206 A HN 0.946 nan 8.150 nan 0.000 0.488 207 W N 1.674 122.940 121.300 -0.056 0.000 2.374 207 W HA 0.176 4.835 4.660 -0.000 0.000 0.288 207 W C 0.978 177.475 176.519 -0.036 0.000 1.218 207 W CA 1.490 58.808 57.345 -0.046 0.000 1.245 207 W CB -0.634 28.800 29.460 -0.045 0.000 1.126 207 W HN 1.030 nan 8.180 nan 0.000 0.545 208 G N -1.621 107.284 108.800 0.176 0.000 2.360 208 G HA2 0.366 4.326 3.960 -0.001 0.000 0.276 208 G HA3 0.366 4.326 3.960 -0.001 0.000 0.276 208 G C -1.360 173.592 174.900 0.087 0.000 1.256 208 G CA -0.523 44.640 45.100 0.104 0.000 0.890 208 G HN 0.125 nan 8.290 nan 0.000 0.486 209 A N -0.907 121.948 122.820 0.060 0.000 2.531 209 A HA 0.579 4.899 4.320 -0.001 0.000 0.236 209 A C 1.583 179.206 177.584 0.065 0.000 1.062 209 A CA 1.974 54.038 52.037 0.045 0.000 0.760 209 A CB -0.232 18.780 19.000 0.020 0.000 0.995 209 A HN 2.845 nan 8.150 nan 0.000 0.501 210 G N 0.607 109.441 108.800 0.056 0.000 2.201 210 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.212 210 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.212 210 G C 0.775 175.724 174.900 0.082 0.000 0.994 210 G CA 0.374 45.507 45.100 0.055 0.000 0.644 210 G HN 1.149 nan 8.290 nan 0.000 0.508 211 V N 1.360 121.336 119.914 0.103 0.000 2.427 211 V HA 0.066 4.185 4.120 -0.001 0.000 0.248 211 V C 2.986 179.135 176.094 0.091 0.000 1.051 211 V CA 2.956 65.325 62.300 0.115 0.000 1.048 211 V CB -0.796 31.059 31.823 0.053 0.000 0.666 211 V HN 0.687 nan 8.190 nan 0.000 0.456 212 G N -0.977 107.855 108.800 0.054 0.000 2.470 212 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.220 212 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.220 212 G C 1.537 176.461 174.900 0.039 0.000 1.121 212 G CA 0.821 45.951 45.100 0.051 0.000 0.766 212 G HN 0.485 nan 8.290 nan 0.000 0.553 213 M N 0.344 119.948 119.600 0.007 0.000 2.556 213 M HA 0.195 4.674 4.480 -0.001 0.000 0.245 213 M C 0.871 177.110 176.300 -0.101 0.000 1.128 213 M CA -0.264 54.964 55.300 -0.120 0.000 1.069 213 M CB -0.021 32.473 32.600 -0.177 0.000 1.469 213 M HN 0.268 nan 8.290 nan 0.000 0.494 214 H N -0.221 118.824 119.070 -0.041 0.000 3.064 214 H HA 0.205 4.761 4.556 -0.000 0.000 0.329 214 H C 1.051 176.383 175.328 0.007 0.000 1.020 214 H CA 2.266 58.310 56.048 -0.006 0.000 1.402 214 H CB 0.387 30.170 29.762 0.036 0.000 1.379 214 H HN 0.505 nan 8.280 nan 0.000 0.594 215 G N 4.303 112.704 108.800 -0.665 0.000 2.307 215 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.210 215 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.210 215 G C 0.023 174.879 174.900 -0.074 0.000 1.005 215 G CA -0.021 44.926 45.100 -0.256 0.000 0.634 215 G HN 0.618 nan 8.290 nan 0.000 0.496 216 I N 4.126 124.579 120.570 -0.194 0.000 2.598 216 I HA 0.207 4.377 4.170 -0.001 0.000 0.284 216 I C -1.183 174.804 176.117 -0.216 0.000 1.140 216 I CA -1.310 59.823 61.300 -0.279 0.000 1.420 216 I CB 0.217 37.981 38.000 -0.394 0.000 1.387 216 I HN 0.118 nan 8.210 nan 0.000 0.553 217 P HA 0.182 nan 4.420 nan 0.000 0.275 217 P C 0.499 177.740 177.300 -0.098 0.000 1.228 217 P CA -0.272 62.763 63.100 -0.110 0.000 0.786 217 P CB 1.064 32.720 31.700 -0.074 0.000 0.927 218 G N 1.092 109.858 108.800 -0.056 0.000 3.192 218 G HA2 0.096 4.056 3.960 -0.001 0.000 0.239 218 G HA3 0.096 4.056 3.960 -0.001 0.000 0.239 218 G C 0.070 174.961 174.900 -0.015 0.000 1.084 218 G CA -0.208 44.868 45.100 -0.040 0.000 0.784 218 G HN 0.644 nan 8.290 nan 0.000 0.540 219 D N -0.842 119.555 120.400 -0.005 0.000 2.423 219 D HA 0.310 4.950 4.640 -0.001 0.000 0.255 219 D C 1.159 177.470 176.300 0.018 0.000 1.174 219 D CA -0.402 53.606 54.000 0.012 0.000 1.008 219 D CB 1.644 42.458 40.800 0.022 0.000 1.101 219 D HN 0.101 nan 8.370 nan 0.000 0.516 220 V N -2.051 117.881 119.914 0.029 0.000 3.342 220 V HA 0.195 4.315 4.120 -0.001 0.000 0.322 220 V C 0.563 176.685 176.094 0.047 0.000 1.370 220 V CA -0.145 62.177 62.300 0.036 0.000 1.170 220 V CB -1.329 30.518 31.823 0.041 0.000 1.101 220 V HN 0.634 nan 8.190 nan 0.000 0.442 221 S N 0.102 115.831 115.700 0.049 0.000 2.559 221 S HA 0.046 4.515 4.470 -0.001 0.000 0.282 221 S C 1.545 176.196 174.600 0.084 0.000 1.336 221 S CA 0.722 58.958 58.200 0.061 0.000 1.037 221 S CB 1.181 64.416 63.200 0.057 0.000 0.853 221 S HN 0.682 nan 8.310 nan 0.000 0.523 222 S N 3.104 118.864 115.700 0.100 0.000 2.359 222 S HA -0.054 4.416 4.470 -0.001 0.000 0.223 222 S C -0.887 173.843 174.600 0.217 0.000 1.039 222 S CA 1.776 60.062 58.200 0.144 0.000 1.042 222 S CB -1.606 61.687 63.200 0.154 0.000 0.915 222 S HN 0.767 nan 8.310 nan 0.000 0.439 223 P HA 0.052 nan 4.420 nan 0.000 0.216 223 P C 1.635 179.081 177.300 0.244 0.000 1.153 223 P CA 1.213 64.537 63.100 0.372 0.000 0.844 223 P CB -0.191 31.697 31.700 0.313 0.000 0.787 224 S N -0.490 115.293 115.700 0.139 0.000 2.368 224 S HA -0.149 4.321 4.470 -0.001 0.000 0.225 224 S C 1.932 176.550 174.600 0.029 0.000 1.030 224 S CA 1.192 59.419 58.200 0.045 0.000 0.999 224 S CB -0.648 62.569 63.200 0.028 0.000 0.844 224 S HN 0.160 nan 8.310 nan 0.000 0.459 225 R N -0.307 120.230 120.500 0.062 0.000 2.092 225 R HA -0.014 4.326 4.340 -0.001 0.000 0.231 225 R C 2.068 178.383 176.300 0.025 0.000 1.119 225 R CA 1.287 57.406 56.100 0.030 0.000 0.970 225 R CB -0.400 29.917 30.300 0.027 0.000 0.864 225 R HN 0.440 nan 8.270 nan 0.000 0.440 226 F N 0.859 120.758 119.950 -0.085 0.000 2.102 226 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 226 F C 2.061 177.810 175.800 -0.085 0.000 1.105 226 F CA 1.241 59.158 58.000 -0.137 0.000 1.239 226 F CB -0.036 38.799 39.000 -0.276 0.000 0.991 226 F HN -0.263 nan 8.300 nan 0.000 0.474 227 V N 0.921 120.959 119.914 0.208 0.000 2.295 227 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 227 V C 2.513 178.573 176.094 -0.058 0.000 1.049 227 V CA 2.295 64.609 62.300 0.023 0.000 1.024 227 V CB -0.801 30.851 31.823 -0.286 0.000 0.648 227 V HN 0.316 nan 8.190 nan 0.000 0.447 228 R N -0.404 120.049 120.500 -0.078 0.000 2.073 228 R HA -0.137 4.203 4.340 -0.001 0.000 0.234 228 R C 2.308 178.623 176.300 0.024 0.000 1.134 228 R CA 1.834 57.907 56.100 -0.043 0.000 0.952 228 R CB -0.393 29.873 30.300 -0.057 0.000 0.850 228 R HN 0.379 nan 8.270 nan 0.000 0.433 229 V N 0.552 120.432 119.914 -0.055 0.000 2.591 229 V HA -0.042 4.078 4.120 -0.001 0.000 0.249 229 V C 2.170 178.198 176.094 -0.110 0.000 1.053 229 V CA 1.618 63.867 62.300 -0.084 0.000 1.068 229 V CB 0.040 31.767 31.823 -0.160 0.000 0.689 229 V HN 0.522 nan 8.190 nan 0.000 0.462 230 A N -0.685 122.024 122.820 -0.185 0.000 1.883 230 A HA -0.286 4.034 4.320 -0.001 0.000 0.217 230 A C 2.125 179.730 177.584 0.035 0.000 1.186 230 A CA 2.280 54.230 52.037 -0.146 0.000 0.624 230 A CB -0.993 17.890 19.000 -0.194 0.000 0.822 230 A HN 0.748 nan 8.150 nan 0.000 0.444 231 Y N 1.291 121.594 120.300 0.005 0.000 2.097 231 Y HA -0.242 4.307 4.550 -0.001 0.000 0.282 231 Y C 2.693 178.719 175.900 0.210 0.000 1.152 231 Y CA 2.612 60.787 58.100 0.125 0.000 1.136 231 Y CB -0.793 37.665 38.460 -0.003 0.000 0.975 231 Y HN 0.313 nan 8.280 nan 0.000 0.498 232 T N 0.656 115.286 114.554 0.126 0.000 2.708 232 T HA -0.234 4.116 4.350 -0.001 0.000 0.266 232 T C 1.834 176.547 174.700 0.021 0.000 1.037 232 T CA 1.588 63.727 62.100 0.065 0.000 1.146 232 T CB -0.584 68.364 68.868 0.133 0.000 0.865 232 T HN 0.517 nan 8.240 nan 0.000 0.435 233 N N 0.750 119.447 118.700 -0.005 0.000 2.166 233 N HA -0.100 4.639 4.740 -0.001 0.000 0.186 233 N C 1.960 177.427 175.510 -0.072 0.000 1.019 233 N CA 1.096 54.124 53.050 -0.038 0.000 0.856 233 N CB -0.100 38.368 38.487 -0.033 0.000 0.993 233 N HN 0.393 nan 8.380 nan 0.000 0.426 234 A N -0.456 122.297 122.820 -0.111 0.000 2.021 234 A HA -0.038 4.282 4.320 -0.001 0.000 0.216 234 A C 1.245 178.571 177.584 -0.429 0.000 1.163 234 A CA 0.914 52.813 52.037 -0.230 0.000 0.676 234 A CB -0.371 18.474 19.000 -0.257 0.000 0.818 234 A HN 0.387 nan 8.150 nan 0.000 0.453 235 H N -3.278 115.631 119.070 -0.269 0.000 2.563 235 H HA 0.201 4.756 4.556 -0.001 0.000 0.264 235 H C 0.020 175.247 175.328 -0.169 0.000 0.957 235 H CA -0.052 55.830 56.048 -0.277 0.000 1.173 235 H CB -0.127 29.324 29.762 -0.519 0.000 1.420 235 H HN 0.571 nan 8.280 nan 0.000 0.551 236 Y N 3.043 123.239 120.300 -0.172 0.000 2.544 236 Y HA 0.117 4.666 4.550 -0.000 0.000 0.330 236 Y C -2.077 173.709 175.900 -0.190 0.000 1.136 236 Y CA -2.741 55.248 58.100 -0.186 0.000 1.417 236 Y CB 0.557 38.863 38.460 -0.258 0.000 1.229 236 Y HN 0.057 nan 8.280 nan 0.000 0.532 237 P HA -0.055 nan 4.420 nan 0.000 0.271 237 P C -1.040 176.294 177.300 0.057 0.000 1.220 237 P CA -0.107 63.007 63.100 0.024 0.000 0.768 237 P CB 0.548 32.231 31.700 -0.028 0.000 0.848 238 Q N 2.650 122.445 119.800 -0.009 0.000 2.304 238 Q HA -0.081 4.259 4.340 -0.001 0.000 0.315 238 Q C -0.372 175.613 176.000 -0.025 0.000 1.075 238 Q CA 0.772 56.557 55.803 -0.030 0.000 0.988 238 Q CB 0.342 29.076 28.738 -0.007 0.000 1.146 238 Q HN 0.394 nan 8.270 nan 0.000 0.383 239 Q N 2.000 121.765 119.800 -0.059 0.000 2.416 239 Q HA 0.262 4.602 4.340 -0.001 0.000 0.279 239 Q C -0.267 175.707 176.000 -0.042 0.000 1.101 239 Q CA -0.456 55.315 55.803 -0.054 0.000 0.830 239 Q CB 1.455 30.136 28.738 -0.096 0.000 1.402 239 Q HN 0.879 nan 8.270 nan 0.000 0.445 240 N N -1.567 117.117 118.700 -0.028 0.000 2.184 240 N HA 0.113 4.853 4.740 -0.001 0.000 0.234 240 N C -1.259 174.259 175.510 0.012 0.000 1.282 240 N CA -0.261 52.791 53.050 0.003 0.000 0.877 240 N CB 0.692 39.185 38.487 0.009 0.000 1.184 240 N HN 0.493 nan 8.380 nan 0.000 0.510 241 D N -1.829 118.566 120.400 -0.009 0.000 2.661 241 D HA 0.143 4.782 4.640 -0.001 0.000 0.228 241 D C 0.513 176.816 176.300 0.004 0.000 1.210 241 D CA -0.811 53.200 54.000 0.018 0.000 0.826 241 D CB 1.560 42.370 40.800 0.016 0.000 1.542 241 D HN -0.121 nan 8.370 nan 0.000 0.447 242 E N 1.343 121.586 120.200 0.072 0.000 2.070 242 E HA -0.260 4.090 4.350 -0.001 0.000 0.197 242 E C 1.866 178.485 176.600 0.032 0.000 1.004 242 E CA 2.432 58.911 56.400 0.132 0.000 0.805 242 E CB -0.463 29.337 29.700 0.166 0.000 0.744 242 E HN 0.555 nan 8.360 nan 0.000 0.451 243 A N 0.552 123.378 122.820 0.010 0.000 1.872 243 A HA 0.075 4.395 4.320 -0.001 0.000 0.214 243 A C 2.453 180.011 177.584 -0.043 0.000 1.187 243 A CA 1.879 53.903 52.037 -0.022 0.000 0.614 243 A CB -1.018 17.980 19.000 -0.003 0.000 0.826 243 A HN 0.407 nan 8.150 nan 0.000 0.442 244 A N 0.287 123.084 122.820 -0.039 0.000 1.933 244 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 244 A C 1.886 179.402 177.584 -0.114 0.000 1.175 244 A CA 1.890 53.901 52.037 -0.043 0.000 0.628 244 A CB -0.832 18.149 19.000 -0.032 0.000 0.814 244 A HN 0.688 nan 8.150 nan 0.000 0.444 245 N N -0.492 118.080 118.700 -0.214 0.000 2.188 245 N HA -0.080 4.660 4.740 -0.001 0.000 0.184 245 N C 1.503 176.909 175.510 -0.175 0.000 1.018 245 N CA 1.254 54.074 53.050 -0.384 0.000 0.858 245 N CB -0.150 37.683 38.487 -1.089 0.000 0.989 245 N HN 0.245 nan 8.380 nan 0.000 0.426 246 V N -0.042 119.806 119.914 -0.110 0.000 2.295 246 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 246 V C 2.333 178.463 176.094 0.061 0.000 1.049 246 V CA 1.572 63.846 62.300 -0.043 0.000 1.024 246 V CB -0.622 30.987 31.823 -0.357 0.000 0.648 246 V HN 0.320 nan 8.190 nan 0.000 0.447 247 S N -0.467 115.238 115.700 0.008 0.000 2.359 247 S HA -0.277 4.192 4.470 -0.001 0.000 0.224 247 S C 2.217 176.943 174.600 0.210 0.000 1.035 247 S CA 2.125 60.400 58.200 0.125 0.000 1.018 247 S CB -0.350 62.941 63.200 0.151 0.000 0.876 247 S HN 0.562 nan 8.310 nan 0.000 0.448 248 R N 0.077 120.546 120.500 -0.051 0.000 2.094 248 R HA -0.152 4.187 4.340 -0.001 0.000 0.239 248 R C 2.295 178.425 176.300 -0.282 0.000 1.137 248 R CA 1.962 57.719 56.100 -0.572 0.000 0.943 248 R CB -0.704 28.932 30.300 -1.107 0.000 0.850 248 R HN 0.441 nan 8.270 nan 0.000 0.433 249 L N 0.166 121.446 121.223 0.095 0.000 1.990 249 L HA -0.161 4.178 4.340 -0.001 0.000 0.213 249 L C 2.023 178.923 176.870 0.049 0.000 1.072 249 L CA 1.874 56.845 54.840 0.218 0.000 0.755 249 L CB -0.640 41.569 42.059 0.249 0.000 0.889 249 L HN 0.188 nan 8.230 nan 0.000 0.432 250 F N -1.229 118.723 119.950 0.003 0.000 2.206 250 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 250 F C 2.646 178.420 175.800 -0.044 0.000 1.090 250 F CA 1.379 59.355 58.000 -0.040 0.000 1.323 250 F CB -0.553 38.383 39.000 -0.106 0.000 1.028 250 F HN 0.237 nan 8.300 nan 0.000 0.492 251 H N -0.998 118.187 119.070 0.192 0.000 2.389 251 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 251 H C 2.215 177.614 175.328 0.118 0.000 1.081 251 H CA 1.827 57.970 56.048 0.157 0.000 1.345 251 H CB -0.552 29.339 29.762 0.214 0.000 1.393 251 H HN 0.176 nan 8.280 nan 0.000 0.520 252 T N 1.373 116.052 114.554 0.208 0.000 2.708 252 T HA -0.098 4.252 4.350 -0.001 0.000 0.266 252 T C 2.414 177.136 174.700 0.036 0.000 1.037 252 T CA 0.825 62.990 62.100 0.109 0.000 1.146 252 T CB -0.324 68.551 68.868 0.011 0.000 0.865 252 T HN 0.176 nan 8.240 nan 0.000 0.435 253 L N 0.592 121.803 121.223 -0.019 0.000 2.141 253 L HA 0.041 4.381 4.340 -0.001 0.000 0.209 253 L C 2.906 179.763 176.870 -0.020 0.000 1.094 253 L CA 1.042 55.839 54.840 -0.072 0.000 0.763 253 L CB -0.713 41.236 42.059 -0.184 0.000 0.908 253 L HN 0.347 nan 8.230 nan 0.000 0.437 254 G N -0.515 108.301 108.800 0.028 0.000 2.443 254 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.219 254 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.219 254 G C 1.771 176.704 174.900 0.055 0.000 1.131 254 G CA 0.890 46.020 45.100 0.051 0.000 0.775 254 G HN 0.501 nan 8.290 nan 0.000 0.547 255 S N 0.234 115.972 115.700 0.063 0.000 2.442 255 S HA -0.050 4.420 4.470 -0.001 0.000 0.236 255 S C 1.639 176.253 174.600 0.024 0.000 1.007 255 S CA 1.347 59.579 58.200 0.054 0.000 0.965 255 S CB -0.193 63.047 63.200 0.066 0.000 0.773 255 S HN 0.762 nan 8.310 nan 0.000 0.504 256 V N 0.144 120.064 119.914 0.010 0.000 2.915 256 V HA 0.394 4.514 4.120 -0.001 0.000 0.364 256 V C 0.003 176.103 176.094 0.011 0.000 1.354 256 V CA -0.754 61.546 62.300 0.001 0.000 1.213 256 V CB -1.098 30.712 31.823 -0.022 0.000 1.268 256 V HN 0.601 nan 8.190 nan 0.000 0.557 257 Q N 0.785 120.600 119.800 0.025 0.000 2.354 257 Q HA 0.635 4.975 4.340 -0.001 0.000 0.244 257 Q C -0.480 175.559 176.000 0.064 0.000 0.969 257 Q CA -0.510 55.320 55.803 0.045 0.000 0.885 257 Q CB 1.325 30.096 28.738 0.054 0.000 1.241 257 Q HN 0.550 nan 8.270 nan 0.000 0.461 258 M N 2.541 122.198 119.600 0.094 0.000 2.129 258 M HA 0.385 4.865 4.480 -0.001 0.000 0.348 258 M C -1.118 175.287 176.300 0.175 0.000 1.116 258 M CA -0.956 54.407 55.300 0.104 0.000 1.022 258 M CB 1.784 34.434 32.600 0.084 0.000 1.599 258 M HN 0.467 nan 8.290 nan 0.000 0.449 259 V N 1.593 121.590 119.914 0.139 0.000 2.532 259 V HA 0.202 4.322 4.120 -0.001 0.000 0.295 259 V C 0.042 176.172 176.094 0.060 0.000 1.041 259 V CA -0.705 61.706 62.300 0.186 0.000 0.926 259 V CB 1.815 33.693 31.823 0.090 0.000 0.992 259 V HN 0.710 nan 8.190 nan 0.000 0.457 260 D N 2.397 122.830 120.400 0.056 0.000 2.488 260 D HA 0.332 4.972 4.640 -0.001 0.000 0.238 260 D C 1.174 177.214 176.300 -0.433 0.000 1.138 260 D CA 1.848 55.733 54.000 -0.192 0.000 0.873 260 D CB 1.083 41.802 40.800 -0.136 0.000 1.183 260 D HN 0.930 nan 8.370 nan 0.000 0.458 261 G N 3.221 111.350 108.800 -1.118 0.000 2.241 261 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.244 261 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.244 261 G C 1.356 175.923 174.900 -0.554 0.000 0.998 261 G CA 0.656 44.912 45.100 -1.407 0.000 0.621 261 G HN 0.531 nan 8.290 nan 0.000 0.519 262 M N 0.343 119.816 119.600 -0.212 0.000 2.132 262 M HA 0.331 4.811 4.480 -0.001 0.000 0.263 262 M C 1.277 177.644 176.300 0.112 0.000 1.065 262 M CA 1.953 57.248 55.300 -0.008 0.000 1.122 262 M CB 0.068 32.676 32.600 0.014 0.000 1.365 262 M HN 0.932 nan 8.290 nan 0.000 0.411 263 A N 0.567 123.528 122.820 0.236 0.000 2.466 263 A HA 0.451 4.770 4.320 -0.001 0.000 0.284 263 A C -0.948 176.782 177.584 0.243 0.000 1.049 263 A CA -0.895 51.270 52.037 0.214 0.000 0.760 263 A CB 0.841 19.900 19.000 0.099 0.000 1.274 263 A HN 0.148 nan 8.150 nan 0.000 0.412 264 K N 2.515 122.962 120.400 0.079 0.000 2.295 264 K HA 0.460 4.780 4.320 -0.001 0.000 0.270 264 K C 0.373 176.891 176.600 -0.135 0.000 1.011 264 K CA 0.015 56.189 56.287 -0.188 0.000 0.953 264 K CB 0.700 33.008 32.500 -0.320 0.000 0.956 264 K HN 0.775 nan 8.250 nan 0.000 0.477 265 M N 0.328 119.809 119.600 -0.198 0.000 2.012 265 M HA 0.127 4.607 4.480 -0.001 0.000 0.248 265 M C 1.778 177.982 176.300 -0.160 0.000 1.238 265 M CA -0.156 55.029 55.300 -0.192 0.000 0.980 265 M CB 0.187 32.605 32.600 -0.303 0.000 1.346 265 M HN 0.831 nan 8.290 nan 0.000 0.511 266 G N 0.423 109.148 108.800 -0.126 0.000 2.448 266 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.219 266 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.219 266 G C 0.821 175.667 174.900 -0.089 0.000 1.127 266 G CA 1.067 46.116 45.100 -0.085 0.000 0.766 266 G HN 0.896 nan 8.290 nan 0.000 0.552 267 D N -0.755 119.580 120.400 -0.108 0.000 2.349 267 D HA 0.205 4.845 4.640 -0.001 0.000 0.224 267 D C 1.722 177.941 176.300 -0.135 0.000 1.029 267 D CA 0.774 54.714 54.000 -0.099 0.000 0.879 267 D CB -0.491 40.264 40.800 -0.076 0.000 0.906 267 D HN 0.506 nan 8.370 nan 0.000 0.528 268 G N -0.595 108.095 108.800 -0.183 0.000 2.175 268 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.244 268 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.244 268 G C 0.039 174.726 174.900 -0.355 0.000 0.982 268 G CA -0.101 44.855 45.100 -0.239 0.000 0.641 268 G HN 0.409 nan 8.290 nan 0.000 0.527 269 Q N -0.535 119.076 119.800 -0.314 0.000 2.230 269 Q HA 0.582 4.922 4.340 -0.001 0.000 0.248 269 Q C -0.256 175.511 176.000 -0.389 0.000 0.915 269 Q CA -0.669 54.936 55.803 -0.331 0.000 0.900 269 Q CB 0.990 29.616 28.738 -0.188 0.000 1.229 269 Q HN 0.184 nan 8.270 nan 0.000 0.439 270 F N 1.207 121.093 119.950 -0.106 0.000 2.495 270 F HA 0.052 4.578 4.527 -0.001 0.000 0.365 270 F C 1.083 176.793 175.800 -0.150 0.000 1.090 270 F CA -0.017 57.918 58.000 -0.109 0.000 1.235 270 F CB 0.332 39.280 39.000 -0.087 0.000 1.119 270 F HN 0.427 nan 8.300 nan 0.000 0.562 271 E N 4.245 124.470 120.200 0.041 0.000 2.289 271 E HA 0.391 4.740 4.350 -0.001 0.000 0.278 271 E C -0.552 176.063 176.600 0.024 0.000 1.032 271 E CA -0.422 55.957 56.400 -0.036 0.000 0.854 271 E CB 0.643 30.307 29.700 -0.060 0.000 1.046 271 E HN 0.581 nan 8.360 nan 0.000 0.409 272 R N 2.059 122.557 120.500 -0.003 0.000 2.771 272 R HA 0.297 4.637 4.340 -0.001 0.000 0.274 272 R C -1.032 175.319 176.300 0.085 0.000 0.987 272 R CA -0.875 55.227 56.100 0.005 0.000 0.908 272 R CB 2.071 32.220 30.300 -0.251 0.000 1.213 272 R HN 0.393 nan 8.270 nan 0.000 0.468 273 T N 3.268 117.933 114.554 0.185 0.000 2.848 273 T HA 0.137 4.487 4.350 -0.001 0.000 0.283 273 T C 1.590 176.442 174.700 0.254 0.000 0.919 273 T CA 0.026 62.225 62.100 0.165 0.000 1.071 273 T CB 0.029 68.985 68.868 0.147 0.000 0.912 273 T HN 0.342 nan 8.240 nan 0.000 0.570 274 L N 2.821 124.144 121.223 0.167 0.000 2.072 274 L HA 0.178 4.518 4.340 -0.001 0.000 0.205 274 L C 0.592 177.691 176.870 0.382 0.000 1.079 274 L CA 0.987 55.988 54.840 0.267 0.000 0.752 274 L CB -0.136 42.080 42.059 0.262 0.000 0.906 274 L HN 0.643 nan 8.230 nan 0.000 0.436 275 F N -3.018 117.078 119.950 0.244 0.000 2.668 275 F HA 0.595 5.122 4.527 0.001 0.000 0.309 275 F C -1.040 174.885 175.800 0.208 0.000 1.117 275 F CA -1.058 57.085 58.000 0.237 0.000 0.951 275 F CB 1.208 40.354 39.000 0.242 0.000 1.323 275 F HN -0.440 nan 8.300 nan 0.000 0.451 276 T N 1.885 116.712 114.554 0.456 0.000 2.840 276 T HA 0.630 4.980 4.350 -0.001 0.000 0.287 276 T C -0.729 174.265 174.700 0.491 0.000 0.991 276 T CA -0.649 61.618 62.100 0.278 0.000 0.964 276 T CB 1.240 70.165 68.868 0.095 0.000 0.954 276 T HN 0.921 nan 8.240 nan 0.000 0.438 277 S N 1.967 117.904 115.700 0.396 0.000 2.648 277 S HA 0.985 5.455 4.470 -0.001 0.000 0.305 277 S C -0.112 174.525 174.600 0.060 0.000 1.094 277 S CA -0.808 57.621 58.200 0.382 0.000 0.983 277 S CB 2.158 65.689 63.200 0.552 0.000 1.101 277 S HN 1.047 nan 8.310 nan 0.000 0.514 278 G N -0.378 108.431 108.800 0.015 0.000 2.692 278 G HA2 0.591 4.551 3.960 -0.001 0.000 0.291 278 G HA3 0.591 4.551 3.960 -0.001 0.000 0.291 278 G C -2.318 172.512 174.900 -0.116 0.000 1.423 278 G CA -0.769 44.339 45.100 0.013 0.000 0.843 278 G HN 0.998 nan 8.290 nan 0.000 0.486 279 Y N 0.318 120.574 120.300 -0.074 0.000 2.504 279 Y HA 0.714 5.263 4.550 -0.001 0.000 0.344 279 Y C -0.641 175.252 175.900 -0.013 0.000 1.023 279 Y CA -0.886 57.172 58.100 -0.069 0.000 1.020 279 Y CB 2.487 40.881 38.460 -0.110 0.000 1.282 279 Y HN 0.720 nan 8.280 nan 0.000 0.454 280 S N 2.872 118.117 115.700 -0.758 0.000 2.552 280 S HA 0.276 4.745 4.470 -0.001 0.000 0.314 280 S C 0.422 174.226 174.600 -1.326 0.000 1.099 280 S CA -0.028 57.546 58.200 -1.042 0.000 1.070 280 S CB 1.014 63.998 63.200 -0.360 0.000 0.998 280 S HN 0.916 nan 8.310 nan 0.000 0.474 281 S N 4.480 119.455 115.700 -1.208 0.000 2.527 281 S HA 0.064 4.534 4.470 -0.001 0.000 0.222 281 S C 1.578 176.001 174.600 -0.296 0.000 0.985 281 S CA 0.273 58.140 58.200 -0.555 0.000 0.921 281 S CB -0.213 62.851 63.200 -0.227 0.000 0.772 281 S HN 0.756 nan 8.310 nan 0.000 0.529 282 K N 1.480 121.674 120.400 -0.342 0.000 2.025 282 K HA -0.086 4.234 4.320 -0.001 0.000 0.207 282 K C 1.691 178.246 176.600 -0.076 0.000 1.049 282 K CA 1.786 57.991 56.287 -0.137 0.000 0.933 282 K CB -0.342 32.136 32.500 -0.037 0.000 0.714 282 K HN 0.654 nan 8.250 nan 0.000 0.438 283 T N -2.639 111.862 114.554 -0.088 0.000 3.092 283 T HA 0.148 4.498 4.350 -0.001 0.000 0.258 283 T C -0.072 174.614 174.700 -0.022 0.000 1.031 283 T CA -0.272 61.813 62.100 -0.023 0.000 0.925 283 T CB -0.481 68.406 68.868 0.032 0.000 1.036 283 T HN 0.267 nan 8.240 nan 0.000 0.544 284 N N 1.817 120.492 118.700 -0.042 0.000 2.718 284 N HA -0.137 4.603 4.740 -0.001 0.000 0.268 284 N C -1.035 174.549 175.510 0.124 0.000 0.965 284 N CA 0.503 53.609 53.050 0.092 0.000 0.817 284 N CB -0.681 37.861 38.487 0.092 0.000 0.914 284 N HN 0.454 nan 8.380 nan 0.000 0.558 285 T N 0.657 115.243 114.554 0.054 0.000 2.829 285 T HA 0.262 4.612 4.350 -0.001 0.000 0.280 285 T C -0.472 174.300 174.700 0.120 0.000 0.999 285 T CA -0.419 61.685 62.100 0.007 0.000 0.983 285 T CB 1.131 69.847 68.868 -0.252 0.000 0.968 285 T HN 0.088 nan 8.240 nan 0.000 0.446 286 Y N 2.104 122.437 120.300 0.055 0.000 2.299 286 Y HA 0.493 5.043 4.550 -0.001 0.000 0.326 286 Y C -0.660 175.295 175.900 0.090 0.000 1.164 286 Y CA -0.418 57.786 58.100 0.174 0.000 1.234 286 Y CB 0.653 39.196 38.460 0.137 0.000 1.219 286 Y HN 0.590 nan 8.280 nan 0.000 0.497 287 Y N 3.828 124.282 120.300 0.256 0.000 2.562 287 Y HA 0.663 5.213 4.550 0.001 0.000 0.343 287 Y C -0.317 175.857 175.900 0.457 0.000 1.025 287 Y CA -1.148 57.165 58.100 0.356 0.000 1.082 287 Y CB 2.161 40.794 38.460 0.290 0.000 1.264 287 Y HN 0.508 nan 8.280 nan 0.000 0.478 288 M N 3.111 123.089 119.600 0.630 0.000 2.449 288 M HA 0.339 4.819 4.480 -0.001 0.000 0.291 288 M C -2.217 174.339 176.300 0.426 0.000 1.148 288 M CA -0.463 55.179 55.300 0.569 0.000 0.925 288 M CB 1.730 34.572 32.600 0.405 0.000 1.767 288 M HN 0.902 nan 8.290 nan 0.000 0.503 289 N N 1.285 120.272 118.700 0.479 0.000 2.761 289 N HA 0.850 5.589 4.740 -0.001 0.000 0.283 289 N C -1.446 174.284 175.510 0.366 0.000 1.377 289 N CA -0.230 53.014 53.050 0.324 0.000 0.791 289 N CB 1.852 40.458 38.487 0.198 0.000 1.540 289 N HN 0.703 nan 8.380 nan 0.000 0.539 290 T N -5.182 109.540 114.554 0.280 0.000 2.865 290 T HA 0.290 4.640 4.350 -0.001 0.000 0.294 290 T C 0.382 175.230 174.700 0.246 0.000 1.119 290 T CA -0.667 61.620 62.100 0.312 0.000 1.007 290 T CB 0.799 69.835 68.868 0.279 0.000 1.225 290 T HN 0.443 nan 8.240 nan 0.000 0.515 291 Y N 0.955 121.364 120.300 0.181 0.000 2.151 291 Y HA -0.183 4.367 4.550 -0.001 0.000 0.284 291 Y C 1.816 177.780 175.900 0.107 0.000 1.166 291 Y CA 2.330 60.508 58.100 0.129 0.000 1.163 291 Y CB -0.245 38.286 38.460 0.118 0.000 0.974 291 Y HN 0.683 nan 8.280 nan 0.000 0.511 292 D N -0.833 119.712 120.400 0.241 0.000 2.323 292 D HA -0.012 4.628 4.640 -0.001 0.000 0.209 292 D C -0.183 176.171 176.300 0.090 0.000 0.973 292 D CA 1.107 55.209 54.000 0.169 0.000 0.874 292 D CB 0.088 40.997 40.800 0.182 0.000 0.930 292 D HN 0.271 nan 8.370 nan 0.000 0.521 293 D N -0.908 119.544 120.400 0.086 0.000 2.470 293 D HA 0.090 4.730 4.640 -0.001 0.000 0.233 293 D C -2.236 174.100 176.300 0.060 0.000 1.372 293 D CA -1.486 52.552 54.000 0.064 0.000 0.994 293 D CB 1.998 42.846 40.800 0.081 0.000 1.377 293 D HN -0.159 nan 8.370 nan 0.000 0.586 294 P HA 0.094 nan 4.420 nan 0.000 0.237 294 P C 0.365 177.658 177.300 -0.011 0.000 1.178 294 P CA -0.010 63.097 63.100 0.012 0.000 0.766 294 P CB 0.158 31.845 31.700 -0.022 0.000 0.876 295 A N 1.042 123.860 122.820 -0.004 0.000 2.548 295 A HA 0.169 4.489 4.320 -0.001 0.000 0.247 295 A C 0.478 178.047 177.584 -0.025 0.000 1.067 295 A CA 0.011 52.034 52.037 -0.022 0.000 0.757 295 A CB -0.702 18.297 19.000 -0.001 0.000 0.996 295 A HN 0.121 nan 8.150 nan 0.000 0.504 296 I N 3.909 124.421 120.570 -0.097 0.000 2.371 296 I HA 0.215 4.385 4.170 -0.001 0.000 0.290 296 I C 0.519 176.640 176.117 0.007 0.000 1.028 296 I CA -0.172 61.055 61.300 -0.122 0.000 1.345 296 I CB 0.686 38.434 38.000 -0.420 0.000 1.407 296 I HN 0.663 nan 8.210 nan 0.000 0.501 297 R N 4.786 125.345 120.500 0.097 0.000 2.368 297 R HA 0.497 4.836 4.340 -0.001 0.000 0.302 297 R C -0.389 175.896 176.300 -0.025 0.000 1.002 297 R CA -0.586 55.519 56.100 0.007 0.000 0.929 297 R CB 1.583 31.907 30.300 0.040 0.000 1.073 297 R HN 0.682 nan 8.270 nan 0.000 0.464 298 S N 1.311 116.828 115.700 -0.305 0.000 2.638 298 S HA 0.618 5.088 4.470 -0.001 0.000 0.298 298 S C -0.914 173.251 174.600 -0.725 0.000 1.111 298 S CA -0.795 57.149 58.200 -0.427 0.000 1.027 298 S CB 0.979 63.949 63.200 -0.384 0.000 1.064 298 S HN 0.606 nan 8.310 nan 0.000 0.525 299 Y N -0.212 120.035 120.300 -0.088 0.000 2.379 299 Y HA 0.553 5.102 4.550 -0.002 0.000 0.342 299 Y C 0.023 175.973 175.900 0.083 0.000 1.126 299 Y CA -0.874 57.277 58.100 0.086 0.000 1.310 299 Y CB 0.915 39.453 38.460 0.132 0.000 1.115 299 Y HN 1.035 nan 8.280 nan 0.000 0.505 300 A N 3.509 126.423 122.820 0.156 0.000 2.328 300 A HA 0.444 4.764 4.320 -0.001 0.000 0.284 300 A C 1.121 178.852 177.584 0.244 0.000 1.160 300 A CA -0.538 51.569 52.037 0.116 0.000 0.818 300 A CB 0.584 19.595 19.000 0.018 0.000 1.087 300 A HN 0.965 nan 8.150 nan 0.000 0.504 301 M N 2.269 121.987 119.600 0.196 0.000 2.195 301 M HA -0.277 4.203 4.480 -0.001 0.000 0.260 301 M C 2.400 178.804 176.300 0.173 0.000 1.066 301 M CA 1.950 57.366 55.300 0.194 0.000 1.089 301 M CB -0.609 32.036 32.600 0.074 0.000 1.377 301 M HN 0.924 nan 8.290 nan 0.000 0.411 302 A N 0.750 123.622 122.820 0.087 0.000 1.884 302 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 302 A C 1.458 179.038 177.584 -0.007 0.000 1.197 302 A CA 2.211 54.265 52.037 0.029 0.000 0.637 302 A CB -0.896 18.106 19.000 0.002 0.000 0.827 302 A HN 0.444 nan 8.150 nan 0.000 0.450 303 D N -1.479 118.879 120.400 -0.069 0.000 2.368 303 D HA 0.166 4.806 4.640 -0.001 0.000 0.250 303 D C -0.766 175.191 176.300 -0.572 0.000 1.142 303 D CA 0.703 54.517 54.000 -0.311 0.000 0.925 303 D CB -0.344 40.184 40.800 -0.453 0.000 0.896 303 D HN 0.577 nan 8.370 nan 0.000 0.525 304 Y N -0.877 119.419 120.300 -0.006 0.000 2.571 304 Y HA 0.193 4.744 4.550 0.001 0.000 0.341 304 Y C -0.351 175.541 175.900 -0.014 0.000 1.076 304 Y CA -1.656 56.438 58.100 -0.009 0.000 1.029 304 Y CB 1.403 39.856 38.460 -0.012 0.000 1.308 304 Y HN -0.340 nan 8.280 nan 0.000 0.461 305 D N 1.981 122.469 120.400 0.147 0.000 2.456 305 D HA 0.186 4.826 4.640 -0.001 0.000 0.219 305 D C 0.390 176.729 176.300 0.066 0.000 1.126 305 D CA -0.262 53.783 54.000 0.074 0.000 0.890 305 D CB 0.686 41.514 40.800 0.048 0.000 1.025 305 D HN 0.391 nan 8.370 nan 0.000 0.511 306 M N 1.864 121.492 119.600 0.047 0.000 2.686 306 M HA -0.001 4.478 4.480 -0.001 0.000 0.246 306 M C 0.460 176.769 176.300 0.014 0.000 1.096 306 M CA 0.502 55.813 55.300 0.018 0.000 1.076 306 M CB -0.172 32.423 32.600 -0.009 0.000 1.504 306 M HN 0.428 nan 8.290 nan 0.000 0.524 307 D N -0.138 120.274 120.400 0.021 0.000 2.333 307 D HA 0.019 4.658 4.640 -0.001 0.000 0.208 307 D C 1.230 177.550 176.300 0.033 0.000 0.984 307 D CA 0.212 54.225 54.000 0.021 0.000 0.873 307 D CB 0.305 41.114 40.800 0.016 0.000 0.935 307 D HN 0.322 nan 8.370 nan 0.000 0.521 308 S N 0.196 115.920 115.700 0.040 0.000 2.611 308 S HA 0.035 4.504 4.470 -0.001 0.000 0.252 308 S C 1.221 175.864 174.600 0.071 0.000 1.369 308 S CA 0.620 58.850 58.200 0.051 0.000 0.975 308 S CB 0.995 64.227 63.200 0.053 0.000 0.937 308 S HN 0.122 nan 8.310 nan 0.000 0.584 309 S N -0.710 115.043 115.700 0.089 0.000 2.817 309 S HA 0.326 4.796 4.470 -0.001 0.000 0.262 309 S C -0.551 174.171 174.600 0.203 0.000 1.051 309 S CA -0.662 57.620 58.200 0.138 0.000 1.185 309 S CB 0.020 63.279 63.200 0.099 0.000 1.152 309 S HN 0.689 nan 8.310 nan 0.000 0.653 310 E N 1.618 121.899 120.200 0.136 0.000 2.195 310 E HA 0.416 4.766 4.350 -0.001 0.000 0.271 310 E C -0.910 175.686 176.600 -0.007 0.000 0.923 310 E CA -0.947 55.524 56.400 0.118 0.000 0.790 310 E CB 1.464 31.207 29.700 0.073 0.000 1.155 310 E HN 0.146 nan 8.360 nan 0.000 0.402 311 L N 2.450 123.600 121.223 -0.122 0.000 2.601 311 L HA -0.009 4.331 4.340 -0.001 0.000 0.277 311 L C 0.234 177.016 176.870 -0.146 0.000 1.219 311 L CA 0.933 55.622 54.840 -0.253 0.000 0.915 311 L CB -0.493 41.377 42.059 -0.316 0.000 1.160 311 L HN 0.425 nan 8.230 nan 0.000 0.494 312 I N 2.890 123.358 120.570 -0.170 0.000 2.405 312 I HA 0.193 4.363 4.170 -0.001 0.000 0.280 312 I C 0.103 176.116 176.117 -0.173 0.000 1.027 312 I CA -0.249 60.977 61.300 -0.123 0.000 1.161 312 I CB 1.027 38.972 38.000 -0.092 0.000 1.300 312 I HN 0.467 nan 8.210 nan 0.000 0.463 313 S N 5.179 120.795 115.700 -0.139 0.000 2.474 313 S HA 0.239 4.709 4.470 -0.001 0.000 0.276 313 S C -0.080 174.466 174.600 -0.090 0.000 1.227 313 S CA -0.498 57.614 58.200 -0.148 0.000 1.050 313 S CB 1.361 64.487 63.200 -0.124 0.000 0.939 313 S HN 0.473 nan 8.310 nan 0.000 0.490 314 V N 3.951 123.799 119.914 -0.109 0.000 2.311 314 V HA 0.772 4.892 4.120 -0.001 0.000 0.275 314 V C 0.320 176.396 176.094 -0.029 0.000 1.022 314 V CA -0.891 61.399 62.300 -0.017 0.000 0.830 314 V CB 0.257 32.135 31.823 0.091 0.000 1.012 314 V HN 0.929 nan 8.190 nan 0.000 0.452 315 A N 6.807 129.633 122.820 0.010 0.000 2.466 315 A HA 0.707 5.027 4.320 -0.001 0.000 0.238 315 A C 0.429 178.057 177.584 0.072 0.000 1.074 315 A CA 0.073 52.122 52.037 0.021 0.000 0.774 315 A CB 0.277 19.294 19.000 0.027 0.000 1.015 315 A HN 1.302 nan 8.150 nan 0.000 0.498 316 R N 0.000 120.546 120.500 0.077 0.000 2.786 316 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 316 R CA 0.000 56.181 56.100 0.135 0.000 0.921 316 R CB 0.000 30.409 30.300 0.182 0.000 0.687 316 R HN 0.000 nan 8.270 nan 0.000 0.535