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 1b3z_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASVSIDAKFK AHGKKYLGTI GDQYTLTKNT KNPAIIKADF GQLTPENSMK DATA SEQUENCE WDATEPNRGQ FTFSGSDYLV NFAQSNGKLI RGHTLVWHSQ LPGWVSSITD DATA SEQUENCE KNTLISVLKN HITTVMTRYK GKIYAWDVLN EIFNEDGSLR NSVFYNVIGE DATA SEQUENCE DYVRIAFETA RSVDPNAKLY INDYNLDSAG YSKVNGMVSH VKKWLAAGIP DATA SEQUENCE IDGIGSQTHL GAGAGSAVAG ALNALASAGT KEIAITELDI AGASSTDYVN DATA SEQUENCE VVNAcLNQAK cVGITVWGVA DPDSWRSSSS PLLFDGNYNP KAAYNAIANA DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.604 177.584 0.033 0.000 1.274 2 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 2 A CB 0.000 18.846 19.000 -0.256 0.000 0.831 3 S N 0.279 116.001 115.700 0.037 0.000 2.365 3 S HA -0.096 4.374 4.470 0.000 0.000 0.225 3 S C 0.921 175.555 174.600 0.057 0.000 1.039 3 S CA 2.199 60.423 58.200 0.040 0.000 1.033 3 S CB -0.219 63.000 63.200 0.031 0.000 0.887 3 S HN 1.074 nan 8.310 nan 0.000 0.447 4 V N 2.002 121.971 119.914 0.091 0.000 2.432 4 V HA 0.356 4.476 4.120 0.000 0.000 0.275 4 V C 0.136 176.313 176.094 0.139 0.000 1.043 4 V CA -0.402 61.954 62.300 0.093 0.000 0.925 4 V CB 1.268 33.139 31.823 0.080 0.000 0.985 4 V HN 0.348 nan 8.190 nan 0.000 0.466 5 S N 5.134 120.879 115.700 0.075 0.000 2.416 5 S HA 0.277 4.747 4.470 0.000 0.000 0.287 5 S C 1.274 175.869 174.600 -0.008 0.000 1.139 5 S CA -0.746 57.485 58.200 0.052 0.000 1.058 5 S CB 0.209 63.423 63.200 0.024 0.000 0.967 5 S HN 0.620 nan 8.310 nan 0.000 0.495 6 I N 2.329 122.840 120.570 -0.098 0.000 2.454 6 I HA -0.029 4.141 4.170 0.000 0.000 0.254 6 I C 1.776 177.852 176.117 -0.068 0.000 1.156 6 I CA 1.600 62.778 61.300 -0.204 0.000 1.433 6 I CB -0.373 37.341 38.000 -0.476 0.000 1.082 6 I HN 0.598 nan 8.210 nan 0.000 0.432 7 D N 1.884 122.259 120.400 -0.042 0.000 2.117 7 D HA -0.146 4.495 4.640 0.000 0.000 0.198 7 D C 2.256 178.631 176.300 0.124 0.000 0.982 7 D CA 1.695 55.747 54.000 0.087 0.000 0.828 7 D CB 0.084 40.943 40.800 0.098 0.000 0.967 7 D HN 0.406 nan 8.370 nan 0.000 0.464 8 A N 0.579 123.441 122.820 0.071 0.000 1.902 8 A HA -0.177 4.143 4.320 0.000 0.000 0.217 8 A C 2.131 179.767 177.584 0.086 0.000 1.181 8 A CA 1.379 53.455 52.037 0.066 0.000 0.623 8 A CB -0.455 18.568 19.000 0.039 0.000 0.818 8 A HN 0.155 nan 8.150 nan 0.000 0.443 9 K N -1.556 118.903 120.400 0.097 0.000 2.148 9 K HA -0.072 4.248 4.320 0.000 0.000 0.204 9 K C 1.751 178.537 176.600 0.310 0.000 1.050 9 K CA 1.046 57.420 56.287 0.145 0.000 0.942 9 K CB -0.396 32.166 32.500 0.103 0.000 0.724 9 K HN 0.492 nan 8.250 nan 0.000 0.446 10 F N 2.626 122.620 119.950 0.074 0.000 2.128 10 F HA -0.079 4.448 4.527 0.000 0.000 0.295 10 F C 2.036 177.892 175.800 0.093 0.000 1.100 10 F CA 1.259 59.304 58.000 0.075 0.000 1.260 10 F CB -0.086 38.910 39.000 -0.006 0.000 1.009 10 F HN -0.130 nan 8.300 nan 0.000 0.476 11 K N -0.171 120.320 120.400 0.150 0.000 2.152 11 K HA -0.131 4.189 4.320 0.000 0.000 0.206 11 K C 2.159 178.752 176.600 -0.011 0.000 1.048 11 K CA 1.059 57.358 56.287 0.021 0.000 0.933 11 K CB -0.457 32.072 32.500 0.050 0.000 0.721 11 K HN 0.271 nan 8.250 nan 0.000 0.447 12 A N 0.950 123.779 122.820 0.014 0.000 2.076 12 A HA -0.167 4.153 4.320 0.000 0.000 0.220 12 A C 1.249 178.720 177.584 -0.189 0.000 1.160 12 A CA 1.227 53.214 52.037 -0.085 0.000 0.653 12 A CB -0.516 18.419 19.000 -0.109 0.000 0.801 12 A HN 0.341 nan 8.150 nan 0.000 0.455 13 H N -1.472 117.536 119.070 -0.103 0.000 2.524 13 H HA 0.263 4.819 4.556 0.000 0.000 0.280 13 H C 1.555 176.778 175.328 -0.176 0.000 1.018 13 H CA 0.516 56.482 56.048 -0.135 0.000 1.165 13 H CB 0.099 29.762 29.762 -0.165 0.000 1.411 13 H HN 0.637 nan 8.280 nan 0.000 0.569 14 G N 1.367 110.119 108.800 -0.080 0.000 2.157 14 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 14 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 14 G C 0.254 175.059 174.900 -0.157 0.000 0.979 14 G CA -0.281 44.761 45.100 -0.096 0.000 0.650 14 G HN 0.113 nan 8.290 nan 0.000 0.529 15 K N 0.355 120.588 120.400 -0.277 0.000 2.154 15 K HA 0.432 4.752 4.320 0.000 0.000 0.264 15 K C 1.366 177.832 176.600 -0.223 0.000 1.008 15 K CA -0.405 55.648 56.287 -0.390 0.000 0.937 15 K CB 0.994 32.932 32.500 -0.937 0.000 1.002 15 K HN 0.236 nan 8.250 nan 0.000 0.469 16 K N 0.530 120.797 120.400 -0.221 0.000 2.116 16 K HA -0.075 4.245 4.320 0.000 0.000 0.203 16 K C 0.020 176.636 176.600 0.027 0.000 1.052 16 K CA 1.282 57.505 56.287 -0.107 0.000 0.952 16 K CB 0.009 32.445 32.500 -0.108 0.000 0.729 16 K HN 0.633 nan 8.250 nan 0.000 0.446 17 Y N -3.042 117.284 120.300 0.043 0.000 2.732 17 Y HA 0.475 5.025 4.550 0.000 0.000 0.342 17 Y C -1.886 174.192 175.900 0.297 0.000 1.203 17 Y CA -1.536 56.638 58.100 0.123 0.000 1.092 17 Y CB 0.923 39.391 38.460 0.013 0.000 1.345 17 Y HN -0.226 nan 8.280 nan 0.000 0.458 18 L N 2.460 123.952 121.223 0.449 0.000 2.457 18 L HA 0.874 5.214 4.340 0.000 0.000 0.266 18 L C -0.329 176.847 176.870 0.510 0.000 0.979 18 L CA -0.212 54.827 54.840 0.332 0.000 0.857 18 L CB 1.148 43.235 42.059 0.047 0.000 1.213 18 L HN 1.135 nan 8.230 nan 0.000 0.418 19 G N 1.262 110.379 108.800 0.528 0.000 3.175 19 G HA2 0.699 4.659 3.960 0.000 0.000 0.255 19 G HA3 0.699 4.659 3.960 0.000 0.000 0.255 19 G C -1.044 173.866 174.900 0.016 0.000 1.352 19 G CA -0.142 45.164 45.100 0.343 0.000 1.037 19 G HN 0.423 nan 8.290 nan 0.000 0.556 20 T N -1.760 112.629 114.554 -0.276 0.000 2.626 20 T HA 0.579 4.930 4.350 0.000 0.000 0.299 20 T C -1.105 173.367 174.700 -0.379 0.000 1.181 20 T CA -0.206 61.608 62.100 -0.477 0.000 1.053 20 T CB 0.933 69.152 68.868 -1.082 0.000 1.566 20 T HN 0.927 nan 8.240 nan 0.000 0.486 21 I N -1.377 118.913 120.570 -0.468 0.000 3.023 21 I HA 0.998 5.168 4.170 0.000 0.000 0.312 21 I C 0.014 175.882 176.117 -0.414 0.000 1.056 21 I CA -0.952 60.042 61.300 -0.510 0.000 1.033 21 I CB 1.846 39.305 38.000 -0.902 0.000 1.233 21 I HN 0.869 nan 8.210 nan 0.000 0.462 22 G N 1.112 109.700 108.800 -0.354 0.000 2.495 22 G HA2 0.576 4.536 3.960 0.000 0.000 0.294 22 G HA3 0.576 4.536 3.960 0.000 0.000 0.294 22 G C -2.268 172.518 174.900 -0.189 0.000 1.397 22 G CA -0.283 44.651 45.100 -0.276 0.000 0.790 22 G HN 0.738 nan 8.290 nan 0.000 0.486 23 D N -2.030 118.286 120.400 -0.140 0.000 2.807 23 D HA 0.158 4.798 4.640 0.000 0.000 0.279 23 D C 0.986 177.257 176.300 -0.049 0.000 1.247 23 D CA -0.574 53.400 54.000 -0.043 0.000 0.749 23 D CB 1.721 42.511 40.800 -0.017 0.000 1.264 23 D HN 0.427 nan 8.370 nan 0.000 0.421 24 Q N -0.035 119.724 119.800 -0.069 0.000 2.082 24 Q HA -0.279 4.062 4.340 0.000 0.000 0.211 24 Q C 1.752 177.658 176.000 -0.156 0.000 1.002 24 Q CA 2.130 57.757 55.803 -0.294 0.000 0.868 24 Q CB -0.292 28.135 28.738 -0.518 0.000 0.931 24 Q HN 0.552 nan 8.270 nan 0.000 0.414 25 Y N 0.814 121.013 120.300 -0.168 0.000 2.049 25 Y HA -0.272 4.278 4.550 0.000 0.000 0.277 25 Y C 2.536 178.367 175.900 -0.116 0.000 1.143 25 Y CA 2.543 60.569 58.100 -0.124 0.000 1.115 25 Y CB -1.085 37.325 38.460 -0.083 0.000 0.975 25 Y HN 0.386 nan 8.280 nan 0.000 0.487 26 T N -1.333 113.001 114.554 -0.366 0.000 2.915 26 T HA -0.160 4.190 4.350 0.000 0.000 0.269 26 T C 1.915 176.399 174.700 -0.359 0.000 1.071 26 T CA 1.606 63.442 62.100 -0.440 0.000 1.132 26 T CB -0.864 67.858 68.868 -0.243 0.000 0.878 26 T HN 0.406 nan 8.240 nan 0.000 0.479 27 L N 1.689 122.726 121.223 -0.311 0.000 2.478 27 L HA 0.121 4.461 4.340 0.000 0.000 0.223 27 L C 2.584 179.311 176.870 -0.238 0.000 1.140 27 L CA 1.301 55.928 54.840 -0.354 0.000 0.842 27 L CB -0.345 41.437 42.059 -0.462 0.000 0.953 27 L HN 0.578 nan 8.230 nan 0.000 0.452 28 T N -5.145 109.275 114.554 -0.224 0.000 3.058 28 T HA 0.048 4.398 4.350 0.000 0.000 0.278 28 T C 1.475 176.050 174.700 -0.208 0.000 0.974 28 T CA -0.305 61.700 62.100 -0.158 0.000 0.893 28 T CB 0.103 68.918 68.868 -0.089 0.000 1.138 28 T HN 0.269 nan 8.240 nan 0.000 0.529 29 K N 2.287 122.471 120.400 -0.359 0.000 2.362 29 K HA 0.004 4.324 4.320 0.000 0.000 0.200 29 K C 0.629 177.061 176.600 -0.280 0.000 1.046 29 K CA 1.110 57.172 56.287 -0.375 0.000 0.952 29 K CB -0.368 31.713 32.500 -0.699 0.000 0.753 29 K HN 0.608 nan 8.250 nan 0.000 0.466 30 N N -1.295 117.224 118.700 -0.301 0.000 3.339 30 N HA -0.023 4.718 4.740 0.000 0.000 0.275 30 N C 0.234 175.601 175.510 -0.239 0.000 1.514 30 N CA -0.207 52.674 53.050 -0.283 0.000 0.879 30 N CB 0.785 39.021 38.487 -0.419 0.000 1.557 30 N HN -0.080 nan 8.380 nan 0.000 0.524 31 T N -2.931 111.504 114.554 -0.198 0.000 3.009 31 T HA 0.150 4.501 4.350 0.000 0.000 0.258 31 T C 1.189 175.804 174.700 -0.142 0.000 1.063 31 T CA 0.776 62.796 62.100 -0.134 0.000 1.139 31 T CB -0.166 68.650 68.868 -0.086 0.000 0.890 31 T HN 0.462 nan 8.240 nan 0.000 0.471 32 K N 1.212 121.493 120.400 -0.199 0.000 2.057 32 K HA -0.044 4.276 4.320 0.000 0.000 0.206 32 K C 2.411 178.917 176.600 -0.156 0.000 1.050 32 K CA 1.467 57.662 56.287 -0.153 0.000 0.935 32 K CB -0.274 32.158 32.500 -0.113 0.000 0.715 32 K HN 0.280 nan 8.250 nan 0.000 0.439 33 N N 0.464 119.010 118.700 -0.257 0.000 2.025 33 N HA -0.126 4.614 4.740 0.000 0.000 0.194 33 N C -1.176 174.249 175.510 -0.141 0.000 1.044 33 N CA 1.662 54.611 53.050 -0.168 0.000 0.851 33 N CB -0.613 37.748 38.487 -0.210 0.000 1.036 33 N HN 0.021 nan 8.380 nan 0.000 0.422 34 P HA -0.075 nan 4.420 nan 0.000 0.217 34 P C 0.745 178.080 177.300 0.059 0.000 1.150 34 P CA 1.492 64.565 63.100 -0.044 0.000 0.832 34 P CB -0.107 31.581 31.700 -0.018 0.000 0.787 35 A N 0.040 122.862 122.820 0.004 0.000 1.933 35 A HA -0.128 4.192 4.320 0.000 0.000 0.218 35 A C 2.364 179.949 177.584 0.001 0.000 1.175 35 A CA 1.219 53.263 52.037 0.012 0.000 0.628 35 A CB -1.505 17.487 19.000 -0.014 0.000 0.814 35 A HN 0.123 nan 8.150 nan 0.000 0.444 36 I N -0.467 120.072 120.570 -0.053 0.000 2.252 36 I HA -0.231 3.939 4.170 0.000 0.000 0.245 36 I C 2.287 178.441 176.117 0.062 0.000 1.102 36 I CA 1.114 62.352 61.300 -0.104 0.000 1.385 36 I CB -0.287 37.484 38.000 -0.382 0.000 1.064 36 I HN 0.304 nan 8.210 nan 0.000 0.414 37 I N 1.274 121.900 120.570 0.093 0.000 2.163 37 I HA -0.319 3.851 4.170 0.000 0.000 0.243 37 I C 2.504 178.759 176.117 0.229 0.000 1.085 37 I CA 1.554 62.978 61.300 0.208 0.000 1.347 37 I CB -0.392 37.666 38.000 0.096 0.000 1.044 37 I HN 0.279 nan 8.210 nan 0.000 0.408 38 K N 1.165 121.667 120.400 0.170 0.000 2.217 38 K HA 0.011 4.332 4.320 0.000 0.000 0.202 38 K C 2.004 178.645 176.600 0.068 0.000 1.051 38 K CA 1.352 57.701 56.287 0.104 0.000 0.952 38 K CB -0.237 32.291 32.500 0.047 0.000 0.736 38 K HN 0.287 nan 8.250 nan 0.000 0.453 39 A N 2.135 124.991 122.820 0.060 0.000 1.911 39 A HA -0.054 4.266 4.320 0.000 0.000 0.212 39 A C 1.305 178.899 177.584 0.018 0.000 1.189 39 A CA 1.097 53.153 52.037 0.032 0.000 0.639 39 A CB 0.103 19.115 19.000 0.019 0.000 0.839 39 A HN 0.187 nan 8.150 nan 0.000 0.449 40 D N -1.976 118.414 120.400 -0.016 0.000 2.407 40 D HA 0.273 4.914 4.640 0.000 0.000 0.208 40 D C -0.698 175.361 176.300 -0.401 0.000 1.083 40 D CA 0.218 54.111 54.000 -0.179 0.000 0.844 40 D CB 0.405 41.066 40.800 -0.231 0.000 0.967 40 D HN 0.347 nan 8.370 nan 0.000 0.506 41 F N -0.385 119.629 119.950 0.105 0.000 2.577 41 F HA 0.548 5.075 4.527 0.000 0.000 0.318 41 F C 1.307 177.154 175.800 0.078 0.000 1.065 41 F CA -1.013 57.047 58.000 0.100 0.000 0.929 41 F CB 2.351 41.395 39.000 0.073 0.000 1.237 41 F HN -0.215 nan 8.300 nan 0.000 0.468 42 G N 0.377 109.350 108.800 0.289 0.000 3.596 42 G HA2 0.252 4.213 3.960 0.000 0.000 0.274 42 G HA3 0.252 4.213 3.960 0.000 0.000 0.274 42 G C -0.612 174.337 174.900 0.081 0.000 1.007 42 G CA 0.051 45.251 45.100 0.167 0.000 0.825 42 G HN 0.385 nan 8.290 nan 0.000 0.508 43 Q N 0.214 120.043 119.800 0.049 0.000 2.435 43 Q HA 0.557 4.897 4.340 0.000 0.000 0.282 43 Q C -2.228 173.692 176.000 -0.133 0.000 1.020 43 Q CA -0.509 55.199 55.803 -0.159 0.000 0.820 43 Q CB 2.097 30.512 28.738 -0.537 0.000 1.436 43 Q HN 0.123 nan 8.270 nan 0.000 0.395 44 L N 1.376 122.491 121.223 -0.180 0.000 2.431 44 L HA 0.601 4.941 4.340 0.000 0.000 0.266 44 L C -0.750 175.996 176.870 -0.207 0.000 0.978 44 L CA -0.576 54.160 54.840 -0.173 0.000 0.822 44 L CB 2.721 44.718 42.059 -0.104 0.000 1.310 44 L HN 0.626 nan 8.230 nan 0.000 0.409 45 T N 3.117 117.538 114.554 -0.222 0.000 2.824 45 T HA 0.412 4.762 4.350 0.000 0.000 0.282 45 T C -2.705 171.862 174.700 -0.221 0.000 0.993 45 T CA -1.275 60.706 62.100 -0.198 0.000 0.967 45 T CB 1.898 70.681 68.868 -0.142 0.000 0.960 45 T HN 0.288 nan 8.240 nan 0.000 0.441 46 P HA 0.136 nan 4.420 nan 0.000 0.271 46 P C 0.532 177.788 177.300 -0.074 0.000 1.226 46 P CA 0.006 63.054 63.100 -0.087 0.000 0.765 46 P CB 1.124 32.821 31.700 -0.006 0.000 0.835 47 E N 3.662 123.751 120.200 -0.185 0.000 2.153 47 E HA -0.186 4.164 4.350 0.000 0.000 0.194 47 E C 0.705 177.375 176.600 0.116 0.000 0.988 47 E CA 1.177 57.450 56.400 -0.211 0.000 0.811 47 E CB 0.199 29.706 29.700 -0.322 0.000 0.746 47 E HN 0.400 nan 8.360 nan 0.000 0.466 48 N N -1.724 117.057 118.700 0.135 0.000 1.921 48 N HA -0.054 4.686 4.740 0.000 0.000 0.237 48 N C 1.310 176.946 175.510 0.210 0.000 1.352 48 N CA 0.805 53.982 53.050 0.212 0.000 0.805 48 N CB 0.307 38.895 38.487 0.168 0.000 1.159 48 N HN 0.062 nan 8.380 nan 0.000 0.473 49 S N 0.512 116.312 115.700 0.167 0.000 2.440 49 S HA -0.003 4.467 4.470 0.000 0.000 0.238 49 S C 1.603 176.354 174.600 0.253 0.000 1.010 49 S CA 0.864 59.176 58.200 0.186 0.000 0.972 49 S CB -0.209 63.084 63.200 0.155 0.000 0.774 49 S HN 0.222 nan 8.310 nan 0.000 0.501 50 M N 0.290 120.055 119.600 0.275 0.000 2.371 50 M HA 0.264 4.744 4.480 0.000 0.000 0.246 50 M C 0.074 176.597 176.300 0.372 0.000 1.103 50 M CA 0.007 55.518 55.300 0.353 0.000 1.010 50 M CB 0.256 33.065 32.600 0.349 0.000 1.457 50 M HN 0.147 nan 8.290 nan 0.000 0.486 51 K N 0.188 120.795 120.400 0.346 0.000 2.219 51 K HA -0.061 4.260 4.320 0.000 0.000 0.258 51 K C 0.683 177.531 176.600 0.414 0.000 1.008 51 K CA -0.416 56.100 56.287 0.381 0.000 0.928 51 K CB 0.867 33.605 32.500 0.397 0.000 0.983 51 K HN 0.173 nan 8.250 nan 0.000 0.484 52 W N 3.396 124.833 121.300 0.228 0.000 2.321 52 W HA -0.238 4.422 4.660 0.000 0.000 0.306 52 W C 1.370 177.931 176.519 0.070 0.000 1.217 52 W CA 2.474 59.880 57.345 0.102 0.000 1.257 52 W CB -0.449 28.921 29.460 -0.151 0.000 1.145 52 W HN 0.830 nan 8.180 nan 0.000 0.509 53 D N -0.324 120.274 120.400 0.331 0.000 2.178 53 D HA -0.158 4.483 4.640 0.000 0.000 0.201 53 D C 1.860 178.273 176.300 0.189 0.000 0.980 53 D CA 1.830 55.950 54.000 0.199 0.000 0.842 53 D CB -1.123 39.733 40.800 0.094 0.000 0.948 53 D HN 0.108 nan 8.370 nan 0.000 0.472 54 A N 0.068 123.012 122.820 0.206 0.000 2.081 54 A HA 0.091 4.411 4.320 0.000 0.000 0.214 54 A C 2.180 179.844 177.584 0.132 0.000 1.158 54 A CA 1.415 53.549 52.037 0.163 0.000 0.724 54 A CB -0.354 18.754 19.000 0.180 0.000 0.826 54 A HN 0.426 nan 8.150 nan 0.000 0.463 55 T N -3.732 110.921 114.554 0.166 0.000 3.034 55 T HA 0.208 4.558 4.350 0.000 0.000 0.248 55 T C 0.647 175.295 174.700 -0.085 0.000 1.040 55 T CA 0.681 62.802 62.100 0.035 0.000 1.107 55 T CB 0.090 69.090 68.868 0.221 0.000 0.932 55 T HN 0.332 nan 8.240 nan 0.000 0.474 56 E N 2.200 122.430 120.200 0.051 0.000 3.386 56 E HA 0.246 4.596 4.350 0.000 0.000 0.236 56 E C -2.103 174.678 176.600 0.301 0.000 1.227 56 E CA -2.081 54.262 56.400 -0.095 0.000 0.970 56 E CB 1.522 31.109 29.700 -0.189 0.000 1.343 56 E HN 0.151 nan 8.360 nan 0.000 0.397 57 P HA -0.113 nan 4.420 nan 0.000 0.220 57 P C -0.287 177.155 177.300 0.236 0.000 1.148 57 P CA 0.808 64.038 63.100 0.218 0.000 0.803 57 P CB 0.365 32.112 31.700 0.079 0.000 0.782 58 N N -0.269 118.411 118.700 -0.032 0.000 2.229 58 N HA 0.173 4.913 4.740 0.000 0.000 0.298 58 N C -0.433 174.559 175.510 -0.863 0.000 1.114 58 N CA -0.786 51.989 53.050 -0.458 0.000 0.776 58 N CB 1.925 40.232 38.487 -0.299 0.000 1.501 58 N HN -0.107 nan 8.380 nan 0.000 0.474 59 R N 0.461 119.950 120.500 -1.685 0.000 2.501 59 R HA 0.067 4.407 4.340 0.000 0.000 0.319 59 R C 1.013 176.923 176.300 -0.650 0.000 0.913 59 R CA 1.591 56.711 56.100 -1.634 0.000 1.104 59 R CB -0.650 28.836 30.300 -1.357 0.000 0.901 59 R HN 0.879 nan 8.270 nan 0.000 0.407 60 G N 3.122 111.677 108.800 -0.408 0.000 2.162 60 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 60 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 60 G C -0.221 174.609 174.900 -0.116 0.000 0.976 60 G CA 0.428 45.453 45.100 -0.124 0.000 0.655 60 G HN 0.625 nan 8.290 nan 0.000 0.533 61 Q N -0.467 119.126 119.800 -0.345 0.000 2.339 61 Q HA 0.638 4.978 4.340 0.000 0.000 0.268 61 Q C -0.784 175.003 176.000 -0.355 0.000 1.027 61 Q CA -0.632 55.056 55.803 -0.192 0.000 0.759 61 Q CB 1.081 29.726 28.738 -0.155 0.000 1.244 61 Q HN 0.239 nan 8.270 nan 0.000 0.464 62 F N 0.973 120.861 119.950 -0.103 0.000 2.397 62 F HA 0.445 4.972 4.527 0.000 0.000 0.331 62 F C 0.642 176.236 175.800 -0.343 0.000 1.090 62 F CA -0.682 57.133 58.000 -0.310 0.000 1.065 62 F CB 1.800 40.532 39.000 -0.446 0.000 1.184 62 F HN 0.263 nan 8.300 nan 0.000 0.499 63 T N -0.392 113.970 114.554 -0.320 0.000 2.934 63 T HA 0.434 4.784 4.350 0.000 0.000 0.328 63 T C -0.549 174.026 174.700 -0.208 0.000 1.068 63 T CA -0.415 61.592 62.100 -0.155 0.000 1.018 63 T CB -0.100 68.736 68.868 -0.054 0.000 1.009 63 T HN 0.321 nan 8.240 nan 0.000 0.471 64 F N 1.237 121.300 119.950 0.188 0.000 2.708 64 F HA 0.394 4.922 4.527 0.000 0.000 0.300 64 F C 2.161 178.078 175.800 0.194 0.000 1.118 64 F CA -0.847 57.279 58.000 0.208 0.000 1.307 64 F CB 0.307 39.416 39.000 0.183 0.000 0.986 64 F HN 0.618 nan 8.300 nan 0.000 0.522 65 S N 0.518 116.385 115.700 0.279 0.000 2.348 65 S HA -0.122 4.348 4.470 0.000 0.000 0.221 65 S C 2.537 177.274 174.600 0.229 0.000 1.033 65 S CA 1.921 60.254 58.200 0.222 0.000 1.010 65 S CB -0.605 62.679 63.200 0.140 0.000 0.891 65 S HN 0.488 nan 8.310 nan 0.000 0.442 66 G N 0.832 109.748 108.800 0.194 0.000 2.421 66 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 66 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 66 G C 1.776 176.810 174.900 0.225 0.000 1.171 66 G CA 1.461 46.664 45.100 0.171 0.000 0.775 66 G HN 0.718 nan 8.290 nan 0.000 0.543 67 S N 0.948 116.814 115.700 0.276 0.000 2.383 67 S HA -0.113 4.357 4.470 0.000 0.000 0.227 67 S C 1.811 176.522 174.600 0.187 0.000 1.026 67 S CA 1.590 59.930 58.200 0.233 0.000 0.981 67 S CB -0.319 63.108 63.200 0.378 0.000 0.818 67 S HN 0.267 nan 8.310 nan 0.000 0.472 68 D N 0.706 121.311 120.400 0.342 0.000 2.104 68 D HA -0.100 4.540 4.640 0.000 0.000 0.194 68 D C 1.621 178.046 176.300 0.208 0.000 0.994 68 D CA 1.333 55.520 54.000 0.311 0.000 0.830 68 D CB -0.575 40.403 40.800 0.296 0.000 0.959 68 D HN 0.564 nan 8.370 nan 0.000 0.452 69 Y N 1.116 121.482 120.300 0.110 0.000 2.145 69 Y HA -0.173 4.377 4.550 0.000 0.000 0.286 69 Y C 2.174 178.116 175.900 0.070 0.000 1.145 69 Y CA 1.173 59.324 58.100 0.085 0.000 1.148 69 Y CB -0.246 38.256 38.460 0.070 0.000 0.981 69 Y HN -0.055 nan 8.280 nan 0.000 0.507 70 L N -0.469 120.877 121.223 0.204 0.000 2.017 70 L HA -0.174 4.166 4.340 0.000 0.000 0.208 70 L C 2.252 179.109 176.870 -0.022 0.000 1.073 70 L CA 1.822 56.705 54.840 0.073 0.000 0.745 70 L CB -1.162 40.912 42.059 0.024 0.000 0.894 70 L HN 0.257 nan 8.230 nan 0.000 0.432 71 V N 0.898 120.753 119.914 -0.100 0.000 2.287 71 V HA -0.297 3.823 4.120 0.000 0.000 0.248 71 V C 2.434 178.481 176.094 -0.078 0.000 1.053 71 V CA 1.928 64.132 62.300 -0.161 0.000 1.027 71 V CB -0.812 30.823 31.823 -0.314 0.000 0.646 71 V HN 0.497 nan 8.190 nan 0.000 0.447 72 N N -0.334 118.333 118.700 -0.056 0.000 2.120 72 N HA -0.175 4.565 4.740 0.000 0.000 0.188 72 N C 1.641 177.073 175.510 -0.130 0.000 1.024 72 N CA 1.609 54.610 53.050 -0.083 0.000 0.852 72 N CB -0.529 37.907 38.487 -0.085 0.000 1.003 72 N HN 0.548 nan 8.380 nan 0.000 0.424 73 F N 1.472 121.239 119.950 -0.306 0.000 2.102 73 F HA -0.070 4.458 4.527 0.000 0.000 0.298 73 F C 2.171 177.868 175.800 -0.172 0.000 1.105 73 F CA 1.403 59.233 58.000 -0.283 0.000 1.239 73 F CB -0.400 38.403 39.000 -0.329 0.000 0.991 73 F HN 0.033 nan 8.300 nan 0.000 0.474 74 A N 0.149 122.997 122.820 0.046 0.000 1.858 74 A HA -0.258 4.062 4.320 0.000 0.000 0.216 74 A C 2.298 179.803 177.584 -0.132 0.000 1.190 74 A CA 1.744 53.763 52.037 -0.030 0.000 0.617 74 A CB -1.197 17.791 19.000 -0.020 0.000 0.827 74 A HN 0.572 nan 8.150 nan 0.000 0.443 75 Q N 0.096 119.826 119.800 -0.116 0.000 2.135 75 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 75 Q C 1.937 177.854 176.000 -0.139 0.000 0.981 75 Q CA 1.950 57.691 55.803 -0.105 0.000 0.856 75 Q CB -0.217 28.479 28.738 -0.071 0.000 0.902 75 Q HN 0.564 nan 8.270 nan 0.000 0.425 76 S N 0.940 116.519 115.700 -0.202 0.000 2.481 76 S HA 0.050 4.520 4.470 0.000 0.000 0.231 76 S C 0.878 175.311 174.600 -0.277 0.000 0.996 76 S CA 0.458 58.521 58.200 -0.229 0.000 0.942 76 S CB 0.046 63.087 63.200 -0.266 0.000 0.768 76 S HN 0.410 nan 8.310 nan 0.000 0.520 77 N N 0.376 118.875 118.700 -0.334 0.000 2.291 77 N HA 0.185 4.926 4.740 0.000 0.000 0.244 77 N C 0.582 175.990 175.510 -0.171 0.000 1.216 77 N CA 0.341 53.208 53.050 -0.305 0.000 0.879 77 N CB 1.165 39.344 38.487 -0.513 0.000 1.167 77 N HN 0.379 nan 8.380 nan 0.000 0.515 78 G N 1.888 110.610 108.800 -0.130 0.000 2.273 78 G HA2 -0.261 3.699 3.960 0.000 0.000 0.280 78 G HA3 -0.261 3.699 3.960 0.000 0.000 0.280 78 G C -0.223 174.644 174.900 -0.055 0.000 1.047 78 G CA 0.412 45.466 45.100 -0.076 0.000 0.869 78 G HN 0.083 nan 8.290 nan 0.000 0.502 79 K N -0.044 120.315 120.400 -0.067 0.000 2.185 79 K HA 0.564 4.884 4.320 0.000 0.000 0.269 79 K C 0.989 177.544 176.600 -0.076 0.000 0.987 79 K CA -0.844 55.414 56.287 -0.047 0.000 0.865 79 K CB 1.652 34.140 32.500 -0.019 0.000 1.090 79 K HN 0.259 nan 8.250 nan 0.000 0.450 80 L N 2.892 124.052 121.223 -0.105 0.000 2.473 80 L HA 0.305 4.645 4.340 0.000 0.000 0.268 80 L C 0.407 177.166 176.870 -0.186 0.000 1.215 80 L CA -0.139 54.617 54.840 -0.141 0.000 0.823 80 L CB 0.220 42.132 42.059 -0.245 0.000 1.099 80 L HN 0.408 nan 8.230 nan 0.000 0.483 81 I N 1.654 122.127 120.570 -0.161 0.000 2.545 81 I HA 0.415 4.586 4.170 0.000 0.000 0.292 81 I C -0.423 175.540 176.117 -0.257 0.000 1.040 81 I CA -0.627 60.539 61.300 -0.222 0.000 1.068 81 I CB 1.864 39.718 38.000 -0.243 0.000 1.251 81 I HN 0.490 nan 8.210 nan 0.000 0.424 82 R N 3.688 124.011 120.500 -0.295 0.000 2.288 82 R HA 0.453 4.793 4.340 0.000 0.000 0.326 82 R C 0.000 176.064 176.300 -0.394 0.000 0.959 82 R CA -0.652 55.265 56.100 -0.306 0.000 0.834 82 R CB 1.847 32.015 30.300 -0.220 0.000 1.157 82 R HN 0.850 nan 8.270 nan 0.000 0.470 83 G N 1.424 109.768 108.800 -0.761 0.000 2.442 83 G HA2 0.125 4.085 3.960 0.000 0.000 0.249 83 G HA3 0.125 4.085 3.960 0.000 0.000 0.249 83 G C -0.785 174.044 174.900 -0.118 0.000 1.263 83 G CA 0.187 44.672 45.100 -1.025 0.000 0.846 83 G HN 0.712 nan 8.290 nan 0.000 0.555 84 H N -0.649 118.447 119.070 0.043 0.000 3.128 84 H HA 0.534 5.090 4.556 0.000 0.000 0.336 84 H C -1.036 174.441 175.328 0.248 0.000 1.026 84 H CA -0.301 55.844 56.048 0.163 0.000 1.376 84 H CB 1.980 31.790 29.762 0.081 0.000 1.882 84 H HN 0.689 nan 8.280 nan 0.000 0.479 85 T N 5.064 119.606 114.554 -0.020 0.000 2.933 85 T HA 0.271 4.621 4.350 0.000 0.000 0.305 85 T C 0.723 175.507 174.700 0.141 0.000 1.092 85 T CA -0.683 61.356 62.100 -0.102 0.000 1.008 85 T CB 1.183 69.639 68.868 -0.687 0.000 1.102 85 T HN 0.593 nan 8.240 nan 0.000 0.469 86 L N 3.035 124.330 121.223 0.120 0.000 2.072 86 L HA 0.265 4.605 4.340 0.000 0.000 0.205 86 L C 0.336 177.309 176.870 0.172 0.000 1.079 86 L CA 0.675 55.561 54.840 0.076 0.000 0.752 86 L CB 0.084 42.046 42.059 -0.161 0.000 0.906 86 L HN 0.382 nan 8.230 nan 0.000 0.436 87 V N -1.019 118.955 119.914 0.100 0.000 2.447 87 V HA 0.358 4.478 4.120 0.000 0.000 0.292 87 V C -1.378 174.847 176.094 0.217 0.000 1.021 87 V CA -0.564 61.765 62.300 0.048 0.000 0.850 87 V CB 1.888 33.564 31.823 -0.245 0.000 1.005 87 V HN 0.219 nan 8.190 nan 0.000 0.426 88 W N 5.346 126.707 121.300 0.102 0.000 3.296 88 W HA 0.485 5.145 4.660 0.000 0.000 0.314 88 W C 0.881 177.503 176.519 0.171 0.000 1.238 88 W CA -0.973 56.445 57.345 0.121 0.000 1.193 88 W CB 1.415 30.890 29.460 0.024 0.000 1.383 88 W HN 0.766 nan 8.180 nan 0.000 0.545 89 H N 1.043 120.161 119.070 0.081 0.000 2.512 89 H HA 0.153 4.709 4.556 0.000 0.000 0.279 89 H C 0.297 175.327 175.328 -0.497 0.000 0.999 89 H CA 0.920 56.874 56.048 -0.157 0.000 1.283 89 H CB 0.047 29.778 29.762 -0.051 0.000 1.421 89 H HN 0.105 nan 8.280 nan 0.000 0.554 90 S N 0.153 114.868 115.700 -1.642 0.000 2.651 90 S HA 0.165 4.635 4.470 0.000 0.000 0.291 90 S C 0.044 173.911 174.600 -1.222 0.000 1.141 90 S CA -0.437 56.851 58.200 -1.520 0.000 1.027 90 S CB 0.938 62.978 63.200 -1.934 0.000 1.043 90 S HN 0.526 nan 8.310 nan 0.000 0.530 91 Q N -0.157 119.230 119.800 -0.688 0.000 2.453 91 Q HA -0.216 4.125 4.340 0.000 0.000 0.294 91 Q C -1.176 174.697 176.000 -0.211 0.000 1.295 91 Q CA 0.421 56.032 55.803 -0.319 0.000 0.853 91 Q CB -1.424 27.233 28.738 -0.134 0.000 1.193 91 Q HN 0.530 nan 8.270 nan 0.000 0.461 92 L N 0.192 121.214 121.223 -0.335 0.000 2.305 92 L HA 0.548 4.888 4.340 0.000 0.000 0.284 92 L C -2.309 174.283 176.870 -0.464 0.000 1.013 92 L CA -1.867 52.709 54.840 -0.440 0.000 0.819 92 L CB 1.246 42.986 42.059 -0.533 0.000 1.227 92 L HN -0.210 nan 8.230 nan 0.000 0.417 93 P HA 0.177 nan 4.420 nan 0.000 0.266 93 P C 0.723 177.726 177.300 -0.495 0.000 1.195 93 P CA 0.070 62.935 63.100 -0.392 0.000 0.768 93 P CB 0.772 32.277 31.700 -0.325 0.000 0.838 94 G N 2.333 110.987 108.800 -0.243 0.000 2.462 94 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 94 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 94 G C 1.177 175.976 174.900 -0.169 0.000 1.121 94 G CA 0.144 45.124 45.100 -0.201 0.000 0.758 94 G HN 0.761 nan 8.290 nan 0.000 0.559 95 W N 0.720 121.917 121.300 -0.172 0.000 2.425 95 W HA 0.006 4.666 4.660 0.000 0.000 0.277 95 W C 1.313 177.716 176.519 -0.194 0.000 1.231 95 W CA 0.940 58.196 57.345 -0.147 0.000 1.248 95 W CB -0.840 28.561 29.460 -0.099 0.000 1.117 95 W HN 0.101 nan 8.180 nan 0.000 0.568 96 V N 2.603 121.948 119.914 -0.948 0.000 2.331 96 V HA -0.256 3.864 4.120 0.000 0.000 0.242 96 V C 2.832 178.522 176.094 -0.673 0.000 1.034 96 V CA 2.581 64.257 62.300 -1.039 0.000 1.027 96 V CB -1.157 29.691 31.823 -1.626 0.000 0.667 96 V HN 0.247 nan 8.190 nan 0.000 0.457 97 S N 1.312 116.631 115.700 -0.636 0.000 2.500 97 S HA -0.132 4.338 4.470 0.000 0.000 0.239 97 S C 1.844 176.253 174.600 -0.319 0.000 0.989 97 S CA 1.188 59.092 58.200 -0.493 0.000 0.951 97 S CB -0.512 62.430 63.200 -0.430 0.000 0.759 97 S HN 0.726 nan 8.310 nan 0.000 0.523 98 S N 0.745 116.301 115.700 -0.240 0.000 2.524 98 S HA 0.306 4.776 4.470 0.000 0.000 0.216 98 S C 0.553 175.084 174.600 -0.116 0.000 0.987 98 S CA -0.562 57.552 58.200 -0.143 0.000 0.909 98 S CB -0.656 62.496 63.200 -0.081 0.000 0.781 98 S HN 0.499 nan 8.310 nan 0.000 0.521 99 I N 3.435 123.924 120.570 -0.135 0.000 2.618 99 I HA 0.049 4.219 4.170 0.000 0.000 0.284 99 I C 1.577 177.628 176.117 -0.110 0.000 1.146 99 I CA 0.213 61.460 61.300 -0.088 0.000 1.425 99 I CB 1.118 39.077 38.000 -0.068 0.000 1.383 99 I HN 0.381 nan 8.210 nan 0.000 0.562 100 T N -0.403 114.109 114.554 -0.070 0.000 2.969 100 T HA 0.062 4.413 4.350 0.000 0.000 0.250 100 T C 0.319 174.989 174.700 -0.049 0.000 1.021 100 T CA -0.350 61.708 62.100 -0.070 0.000 1.003 100 T CB -0.084 68.750 68.868 -0.056 0.000 1.040 100 T HN 0.538 nan 8.240 nan 0.000 0.492 101 D N 1.614 121.998 120.400 -0.028 0.000 2.317 101 D HA 0.248 4.888 4.640 0.000 0.000 0.252 101 D C 1.248 177.546 176.300 -0.003 0.000 1.174 101 D CA -0.317 53.677 54.000 -0.011 0.000 0.866 101 D CB 1.371 42.173 40.800 0.003 0.000 1.127 101 D HN 0.135 nan 8.370 nan 0.000 0.467 102 K N 3.139 123.538 120.400 -0.002 0.000 2.020 102 K HA -0.232 4.089 4.320 0.000 0.000 0.212 102 K C 1.167 177.789 176.600 0.037 0.000 1.050 102 K CA 1.356 57.650 56.287 0.012 0.000 0.929 102 K CB 0.057 32.564 32.500 0.011 0.000 0.714 102 K HN 0.432 nan 8.250 nan 0.000 0.443 103 N N -0.114 118.608 118.700 0.037 0.000 2.244 103 N HA -0.093 4.647 4.740 0.000 0.000 0.183 103 N C 1.604 177.152 175.510 0.064 0.000 1.016 103 N CA 1.479 54.558 53.050 0.049 0.000 0.866 103 N CB -0.358 38.153 38.487 0.040 0.000 0.980 103 N HN 0.268 nan 8.380 nan 0.000 0.430 104 T N 1.502 116.091 114.554 0.058 0.000 2.737 104 T HA -0.056 4.294 4.350 0.000 0.000 0.265 104 T C 1.960 176.724 174.700 0.107 0.000 1.038 104 T CA 0.427 62.574 62.100 0.077 0.000 1.144 104 T CB -0.238 68.667 68.868 0.061 0.000 0.866 104 T HN 0.047 nan 8.240 nan 0.000 0.434 105 L N 0.949 122.221 121.223 0.081 0.000 2.093 105 L HA 0.095 4.435 4.340 0.000 0.000 0.208 105 L C 2.115 179.088 176.870 0.172 0.000 1.085 105 L CA 1.393 56.293 54.840 0.101 0.000 0.755 105 L CB -0.579 41.493 42.059 0.021 0.000 0.904 105 L HN 0.275 nan 8.230 nan 0.000 0.435 106 I N -1.653 119.001 120.570 0.140 0.000 2.226 106 I HA -0.316 3.855 4.170 0.000 0.000 0.245 106 I C 2.647 178.856 176.117 0.152 0.000 1.100 106 I CA 1.492 62.880 61.300 0.147 0.000 1.374 106 I CB -0.482 37.582 38.000 0.108 0.000 1.057 106 I HN 0.290 nan 8.210 nan 0.000 0.413 107 S N 0.373 116.157 115.700 0.139 0.000 2.356 107 S HA -0.152 4.318 4.470 0.000 0.000 0.223 107 S C 2.106 176.825 174.600 0.200 0.000 1.032 107 S CA 1.457 59.742 58.200 0.140 0.000 1.005 107 S CB -0.231 63.041 63.200 0.119 0.000 0.867 107 S HN 0.226 nan 8.310 nan 0.000 0.449 108 V N 1.913 121.983 119.914 0.261 0.000 2.343 108 V HA -0.123 3.997 4.120 0.000 0.000 0.247 108 V C 2.405 178.765 176.094 0.443 0.000 1.051 108 V CA 1.829 64.368 62.300 0.398 0.000 1.036 108 V CB -0.678 31.422 31.823 0.462 0.000 0.654 108 V HN 0.497 nan 8.190 nan 0.000 0.451 109 L N 0.292 121.755 121.223 0.400 0.000 2.012 109 L HA -0.200 4.140 4.340 0.000 0.000 0.210 109 L C 2.398 179.388 176.870 0.201 0.000 1.073 109 L CA 2.066 57.135 54.840 0.380 0.000 0.748 109 L CB -0.716 41.521 42.059 0.297 0.000 0.891 109 L HN 0.234 nan 8.230 nan 0.000 0.431 110 K N -0.758 119.733 120.400 0.151 0.000 2.057 110 K HA -0.180 4.140 4.320 0.000 0.000 0.206 110 K C 2.023 178.661 176.600 0.063 0.000 1.050 110 K CA 1.468 57.798 56.287 0.072 0.000 0.935 110 K CB -0.365 32.173 32.500 0.063 0.000 0.715 110 K HN 0.349 nan 8.250 nan 0.000 0.439 111 N N 0.727 119.510 118.700 0.138 0.000 2.188 111 N HA -0.197 4.543 4.740 0.000 0.000 0.184 111 N C 1.779 177.389 175.510 0.167 0.000 1.018 111 N CA 1.422 54.562 53.050 0.151 0.000 0.858 111 N CB -0.078 38.549 38.487 0.233 0.000 0.989 111 N HN 0.254 nan 8.380 nan 0.000 0.426 112 H N -0.086 119.041 119.070 0.094 0.000 2.321 112 H HA 0.082 4.639 4.556 0.000 0.000 0.300 112 H C 1.966 177.185 175.328 -0.181 0.000 1.087 112 H CA 2.004 58.022 56.048 -0.051 0.000 1.319 112 H CB -0.283 29.102 29.762 -0.628 0.000 1.379 112 H HN 0.236 nan 8.280 nan 0.000 0.501 113 I N -0.273 120.166 120.570 -0.219 0.000 2.163 113 I HA -0.297 3.873 4.170 0.000 0.000 0.243 113 I C 2.259 178.167 176.117 -0.349 0.000 1.085 113 I CA 1.741 62.840 61.300 -0.336 0.000 1.347 113 I CB -0.483 37.375 38.000 -0.237 0.000 1.044 113 I HN 0.357 nan 8.210 nan 0.000 0.408 114 T N 0.098 114.516 114.554 -0.225 0.000 2.652 114 T HA -0.176 4.174 4.350 0.000 0.000 0.267 114 T C 1.906 176.442 174.700 -0.274 0.000 1.039 114 T CA 2.179 64.154 62.100 -0.208 0.000 1.153 114 T CB -0.479 68.314 68.868 -0.123 0.000 0.863 114 T HN 0.384 nan 8.240 nan 0.000 0.428 115 T N 1.984 116.345 114.554 -0.323 0.000 2.708 115 T HA -0.078 4.272 4.350 0.000 0.000 0.266 115 T C 2.227 176.646 174.700 -0.468 0.000 1.037 115 T CA 1.112 62.918 62.100 -0.490 0.000 1.146 115 T CB -0.631 67.661 68.868 -0.960 0.000 0.865 115 T HN 0.155 nan 8.240 nan 0.000 0.435 116 V N 1.509 121.193 119.914 -0.383 0.000 2.343 116 V HA -0.162 3.958 4.120 0.000 0.000 0.247 116 V C 2.515 178.462 176.094 -0.244 0.000 1.051 116 V CA 1.663 63.828 62.300 -0.224 0.000 1.036 116 V CB -0.632 31.057 31.823 -0.224 0.000 0.654 116 V HN 0.469 nan 8.190 nan 0.000 0.451 117 M N -0.551 118.821 119.600 -0.380 0.000 2.175 117 M HA -0.139 4.342 4.480 0.000 0.000 0.264 117 M C 2.286 178.510 176.300 -0.126 0.000 1.063 117 M CA 1.813 56.951 55.300 -0.269 0.000 1.119 117 M CB -0.667 31.650 32.600 -0.472 0.000 1.377 117 M HN 0.347 nan 8.290 nan 0.000 0.415 118 T N -0.135 114.281 114.554 -0.230 0.000 2.788 118 T HA -0.152 4.198 4.350 0.000 0.000 0.268 118 T C 1.778 176.306 174.700 -0.287 0.000 1.044 118 T CA 1.206 63.178 62.100 -0.212 0.000 1.139 118 T CB -0.303 68.431 68.868 -0.222 0.000 0.867 118 T HN 0.364 nan 8.240 nan 0.000 0.454 119 R N -0.107 120.091 120.500 -0.503 0.000 2.127 119 R HA -0.100 4.240 4.340 0.000 0.000 0.238 119 R C 0.705 176.550 176.300 -0.759 0.000 1.134 119 R CA 1.392 57.019 56.100 -0.789 0.000 0.975 119 R CB -0.068 29.395 30.300 -1.395 0.000 0.865 119 R HN 0.438 nan 8.270 nan 0.000 0.447 120 Y N 0.011 120.264 120.300 -0.078 0.000 2.696 120 Y HA 0.273 4.823 4.550 0.000 0.000 0.260 120 Y C -0.267 175.660 175.900 0.045 0.000 1.165 120 Y CA -0.762 57.337 58.100 -0.003 0.000 1.189 120 Y CB 0.040 38.533 38.460 0.055 0.000 1.180 120 Y HN -0.152 nan 8.280 nan 0.000 0.538 121 K N 1.029 121.480 120.400 0.085 0.000 2.466 121 K HA 0.191 4.512 4.320 0.000 0.000 0.278 121 K C 1.294 177.939 176.600 0.075 0.000 1.048 121 K CA 1.470 57.805 56.287 0.081 0.000 1.088 121 K CB -0.206 32.298 32.500 0.005 0.000 0.884 121 K HN 0.650 nan 8.250 nan 0.000 0.478 122 G N 3.825 112.679 108.800 0.090 0.000 2.199 122 G HA2 -0.291 3.670 3.960 0.000 0.000 0.254 122 G HA3 -0.291 3.670 3.960 0.000 0.000 0.254 122 G C 0.643 175.577 174.900 0.058 0.000 0.982 122 G CA 0.544 45.681 45.100 0.062 0.000 0.632 122 G HN 0.704 nan 8.290 nan 0.000 0.529 123 K N -0.376 120.067 120.400 0.071 0.000 2.354 123 K HA 0.353 4.673 4.320 0.000 0.000 0.194 123 K C 0.556 177.148 176.600 -0.014 0.000 1.038 123 K CA -0.005 56.304 56.287 0.037 0.000 1.052 123 K CB 0.721 33.255 32.500 0.056 0.000 0.861 123 K HN 0.318 nan 8.250 nan 0.000 0.535 124 I N 1.509 122.065 120.570 -0.023 0.000 2.331 124 I HA 0.014 4.184 4.170 0.000 0.000 0.292 124 I C 0.940 176.992 176.117 -0.107 0.000 0.998 124 I CA -0.382 60.816 61.300 -0.171 0.000 1.267 124 I CB 0.514 38.275 38.000 -0.398 0.000 1.386 124 I HN 0.075 nan 8.210 nan 0.000 0.476 125 Y N 6.791 126.990 120.300 -0.168 0.000 2.184 125 Y HA 0.235 4.785 4.550 0.000 0.000 0.290 125 Y C 0.804 176.683 175.900 -0.035 0.000 1.129 125 Y CA 0.989 59.042 58.100 -0.077 0.000 1.144 125 Y CB 0.459 38.860 38.460 -0.098 0.000 0.995 125 Y HN 0.600 nan 8.280 nan 0.000 0.513 126 A N -1.699 120.948 122.820 -0.287 0.000 2.539 126 A HA 0.506 4.826 4.320 0.000 0.000 0.296 126 A C -2.129 175.319 177.584 -0.226 0.000 1.073 126 A CA -0.544 51.354 52.037 -0.232 0.000 0.700 126 A CB 0.295 19.167 19.000 -0.215 0.000 1.296 126 A HN 0.356 nan 8.150 nan 0.000 0.405 127 W N 0.988 122.301 121.300 0.023 0.000 2.600 127 W HA 0.416 5.076 4.660 0.000 0.000 0.325 127 W C -0.873 175.694 176.519 0.080 0.000 1.034 127 W CA -0.185 57.181 57.345 0.037 0.000 1.226 127 W CB 1.988 31.465 29.460 0.028 0.000 1.379 127 W HN 0.589 nan 8.180 nan 0.000 0.466 128 D N 3.494 124.105 120.400 0.352 0.000 2.435 128 D HA 0.047 4.688 4.640 0.000 0.000 0.230 128 D C 1.194 177.613 176.300 0.198 0.000 1.215 128 D CA 0.276 54.434 54.000 0.263 0.000 0.947 128 D CB 1.224 42.148 40.800 0.207 0.000 1.048 128 D HN 0.127 nan 8.370 nan 0.000 0.512 129 V N 2.441 122.426 119.914 0.119 0.000 2.295 129 V HA -0.139 3.981 4.120 0.000 0.000 0.246 129 V C 1.256 177.228 176.094 -0.203 0.000 1.049 129 V CA 1.193 63.387 62.300 -0.176 0.000 1.024 129 V CB -0.139 31.301 31.823 -0.639 0.000 0.648 129 V HN 0.433 nan 8.190 nan 0.000 0.447 130 L N 0.480 121.624 121.223 -0.133 0.000 2.346 130 L HA 0.522 4.862 4.340 0.000 0.000 0.276 130 L C -0.715 176.181 176.870 0.043 0.000 1.006 130 L CA -0.338 54.474 54.840 -0.046 0.000 0.817 130 L CB 1.725 43.754 42.059 -0.050 0.000 1.272 130 L HN 0.142 nan 8.230 nan 0.000 0.421 131 N N 1.582 120.302 118.700 0.034 0.000 2.346 131 N HA 0.231 4.972 4.740 0.000 0.000 0.289 131 N C -1.016 174.586 175.510 0.154 0.000 1.027 131 N CA -0.407 52.605 53.050 -0.064 0.000 0.864 131 N CB 1.247 39.398 38.487 -0.560 0.000 1.370 131 N HN 0.550 nan 8.380 nan 0.000 0.481 132 E N 1.903 122.232 120.200 0.216 0.000 2.222 132 E HA -0.211 4.139 4.350 0.000 0.000 0.189 132 E C 0.532 177.328 176.600 0.327 0.000 1.415 132 E CA 0.519 57.148 56.400 0.382 0.000 0.689 132 E CB -1.302 28.818 29.700 0.699 0.000 1.107 132 E HN 0.668 nan 8.360 nan 0.000 0.350 133 I N -3.393 117.235 120.570 0.095 0.000 3.875 133 I HA 0.201 4.372 4.170 0.000 0.000 0.329 133 I C 0.052 175.933 176.117 -0.393 0.000 1.295 133 I CA -0.014 61.220 61.300 -0.110 0.000 1.129 133 I CB 0.205 38.090 38.000 -0.191 0.000 1.008 133 I HN -0.081 nan 8.210 nan 0.000 0.413 134 F N 1.489 121.451 119.950 0.020 0.000 2.492 134 F HA 0.500 5.027 4.527 0.000 0.000 0.327 134 F C 0.487 176.253 175.800 -0.057 0.000 1.079 134 F CA -0.832 57.132 58.000 -0.060 0.000 0.967 134 F CB 0.849 39.806 39.000 -0.072 0.000 1.169 134 F HN -0.080 nan 8.300 nan 0.000 0.472 135 N N 1.286 120.081 118.700 0.158 0.000 2.463 135 N HA 0.099 4.839 4.740 0.000 0.000 0.270 135 N C 0.951 176.501 175.510 0.066 0.000 1.205 135 N CA -0.289 52.811 53.050 0.083 0.000 0.974 135 N CB 0.806 39.326 38.487 0.055 0.000 1.197 135 N HN 0.537 nan 8.380 nan 0.000 0.504 136 E N 0.513 120.741 120.200 0.046 0.000 2.209 136 E HA -0.179 4.171 4.350 0.000 0.000 0.196 136 E C 0.547 177.071 176.600 -0.126 0.000 0.993 136 E CA 1.088 57.495 56.400 0.012 0.000 0.819 136 E CB -0.196 29.560 29.700 0.094 0.000 0.745 136 E HN 0.608 nan 8.360 nan 0.000 0.477 137 D N -0.944 119.409 120.400 -0.077 0.000 2.349 137 D HA 0.045 4.685 4.640 0.000 0.000 0.224 137 D C 1.293 177.532 176.300 -0.101 0.000 1.029 137 D CA 0.758 54.690 54.000 -0.113 0.000 0.879 137 D CB -0.005 40.764 40.800 -0.052 0.000 0.906 137 D HN 0.179 nan 8.370 nan 0.000 0.528 138 G N 0.005 108.757 108.800 -0.080 0.000 2.195 138 G HA2 -0.281 3.679 3.960 0.000 0.000 0.246 138 G HA3 -0.281 3.679 3.960 0.000 0.000 0.246 138 G C 0.431 175.405 174.900 0.124 0.000 0.984 138 G CA 0.379 45.426 45.100 -0.087 0.000 0.633 138 G HN 0.807 nan 8.290 nan 0.000 0.525 139 S N 0.007 115.794 115.700 0.146 0.000 2.632 139 S HA 0.739 5.209 4.470 0.000 0.000 0.267 139 S C 0.469 175.147 174.600 0.130 0.000 1.276 139 S CA -0.834 57.471 58.200 0.176 0.000 0.998 139 S CB 1.662 64.925 63.200 0.105 0.000 0.953 139 S HN 0.630 nan 8.310 nan 0.000 0.547 140 L N 1.770 122.948 121.223 -0.075 0.000 2.410 140 L HA 0.297 4.637 4.340 0.000 0.000 0.273 140 L C 1.216 177.860 176.870 -0.377 0.000 1.152 140 L CA -0.341 54.242 54.840 -0.428 0.000 0.855 140 L CB 0.358 41.878 42.059 -0.898 0.000 1.129 140 L HN 0.717 nan 8.230 nan 0.000 0.463 141 R N 3.489 123.822 120.500 -0.279 0.000 2.489 141 R HA 0.008 4.348 4.340 0.000 0.000 0.287 141 R C -0.002 176.261 176.300 -0.061 0.000 1.053 141 R CA -0.319 55.697 56.100 -0.139 0.000 1.036 141 R CB 0.345 30.558 30.300 -0.146 0.000 0.966 141 R HN 0.590 nan 8.270 nan 0.000 0.432 142 N N 3.117 121.855 118.700 0.064 0.000 3.178 142 N HA -0.020 4.720 4.740 0.000 0.000 0.300 142 N C -0.398 175.149 175.510 0.062 0.000 1.242 142 N CA 0.161 53.335 53.050 0.207 0.000 1.192 142 N CB 0.589 39.172 38.487 0.161 0.000 1.463 142 N HN 0.547 nan 8.380 nan 0.000 0.539 143 S N -1.190 114.541 115.700 0.052 0.000 2.686 143 S HA 0.158 4.628 4.470 0.000 0.000 0.270 143 S C 1.538 176.056 174.600 -0.138 0.000 1.194 143 S CA -0.771 57.403 58.200 -0.044 0.000 0.990 143 S CB 1.284 64.512 63.200 0.047 0.000 1.029 143 S HN 0.082 nan 8.310 nan 0.000 0.560 144 V N 0.402 120.117 119.914 -0.332 0.000 2.392 144 V HA -0.117 4.003 4.120 0.000 0.000 0.249 144 V C 1.832 177.615 176.094 -0.518 0.000 1.059 144 V CA 1.963 63.976 62.300 -0.479 0.000 1.051 144 V CB -1.199 30.206 31.823 -0.696 0.000 0.658 144 V HN 0.787 nan 8.190 nan 0.000 0.455 145 F N -0.724 119.013 119.950 -0.356 0.000 2.102 145 F HA -0.104 4.423 4.527 0.000 0.000 0.298 145 F C 2.307 177.783 175.800 -0.540 0.000 1.105 145 F CA 2.235 59.893 58.000 -0.570 0.000 1.239 145 F CB -1.273 37.126 39.000 -1.002 0.000 0.991 145 F HN 0.283 nan 8.300 nan 0.000 0.474 146 Y N 1.544 121.622 120.300 -0.371 0.000 2.200 146 Y HA -0.197 4.353 4.550 0.000 0.000 0.290 146 Y C 2.211 178.102 175.900 -0.016 0.000 1.137 146 Y CA 1.475 59.546 58.100 -0.049 0.000 1.163 146 Y CB -0.795 37.716 38.460 0.085 0.000 0.988 146 Y HN -0.041 nan 8.280 nan 0.000 0.518 147 N N -0.369 118.237 118.700 -0.157 0.000 2.120 147 N HA -0.149 4.591 4.740 0.000 0.000 0.188 147 N C 1.953 177.350 175.510 -0.188 0.000 1.024 147 N CA 1.837 54.763 53.050 -0.207 0.000 0.852 147 N CB -0.643 37.764 38.487 -0.133 0.000 1.003 147 N HN 0.305 nan 8.380 nan 0.000 0.424 148 V N 0.885 120.699 119.914 -0.166 0.000 2.446 148 V HA 0.029 4.150 4.120 0.000 0.000 0.244 148 V C 2.088 178.139 176.094 -0.071 0.000 1.039 148 V CA 0.983 63.209 62.300 -0.122 0.000 1.045 148 V CB -0.118 31.621 31.823 -0.140 0.000 0.681 148 V HN 0.160 nan 8.190 nan 0.000 0.459 149 I N -0.744 119.802 120.570 -0.040 0.000 2.867 149 I HA 0.404 4.574 4.170 0.000 0.000 0.265 149 I C 1.285 177.436 176.117 0.056 0.000 1.162 149 I CA 0.941 62.268 61.300 0.045 0.000 1.471 149 I CB -0.128 37.958 38.000 0.142 0.000 1.123 149 I HN 0.479 nan 8.210 nan 0.000 0.440 150 G N 1.210 110.017 108.800 0.012 0.000 2.685 150 G HA2 -0.267 3.693 3.960 0.000 0.000 0.387 150 G HA3 -0.267 3.693 3.960 0.000 0.000 0.387 150 G C 0.375 175.460 174.900 0.309 0.000 1.324 150 G CA 0.087 45.166 45.100 -0.036 0.000 0.878 150 G HN 0.306 nan 8.290 nan 0.000 0.527 151 E N -0.809 119.614 120.200 0.371 0.000 2.267 151 E HA -0.161 4.189 4.350 0.000 0.000 0.197 151 E C 1.757 178.453 176.600 0.160 0.000 0.998 151 E CA 1.491 58.149 56.400 0.431 0.000 0.830 151 E CB -0.097 29.874 29.700 0.451 0.000 0.751 151 E HN 0.459 nan 8.360 nan 0.000 0.491 152 D N -0.790 119.706 120.400 0.160 0.000 2.309 152 D HA -0.188 4.452 4.640 0.000 0.000 0.212 152 D C 1.557 177.893 176.300 0.059 0.000 0.968 152 D CA 0.905 54.951 54.000 0.076 0.000 0.882 152 D CB -0.165 40.690 40.800 0.092 0.000 0.918 152 D HN 0.518 nan 8.370 nan 0.000 0.503 153 Y N -1.428 118.890 120.300 0.030 0.000 2.333 153 Y HA -0.079 4.471 4.550 0.000 0.000 0.290 153 Y C 1.852 177.701 175.900 -0.086 0.000 1.144 153 Y CA 0.523 58.626 58.100 0.005 0.000 1.228 153 Y CB -0.752 37.751 38.460 0.072 0.000 0.985 153 Y HN -0.128 nan 8.280 nan 0.000 0.542 154 V N 1.694 121.173 119.914 -0.725 0.000 2.295 154 V HA -0.285 3.835 4.120 0.000 0.000 0.246 154 V C 2.827 178.731 176.094 -0.316 0.000 1.049 154 V CA 2.344 64.187 62.300 -0.762 0.000 1.024 154 V CB -0.775 30.316 31.823 -1.220 0.000 0.648 154 V HN 0.492 nan 8.190 nan 0.000 0.447 155 R N 0.015 120.361 120.500 -0.257 0.000 2.073 155 R HA -0.131 4.209 4.340 0.000 0.000 0.234 155 R C 2.311 178.600 176.300 -0.018 0.000 1.134 155 R CA 1.889 57.932 56.100 -0.095 0.000 0.952 155 R CB -0.347 29.918 30.300 -0.059 0.000 0.850 155 R HN 0.462 nan 8.270 nan 0.000 0.433 156 I N 1.006 121.565 120.570 -0.019 0.000 2.163 156 I HA -0.291 3.879 4.170 0.000 0.000 0.243 156 I C 2.659 178.764 176.117 -0.021 0.000 1.085 156 I CA 1.477 62.783 61.300 0.010 0.000 1.347 156 I CB -0.493 37.539 38.000 0.053 0.000 1.044 156 I HN 0.335 nan 8.210 nan 0.000 0.408 157 A N 0.751 123.526 122.820 -0.075 0.000 1.858 157 A HA -0.212 4.109 4.320 0.000 0.000 0.216 157 A C 2.106 179.550 177.584 -0.232 0.000 1.190 157 A CA 1.635 53.560 52.037 -0.186 0.000 0.617 157 A CB -1.038 17.780 19.000 -0.302 0.000 0.827 157 A HN 0.318 nan 8.150 nan 0.000 0.443 158 F N 0.233 120.114 119.950 -0.114 0.000 2.146 158 F HA -0.095 4.432 4.527 0.000 0.000 0.298 158 F C 2.496 178.260 175.800 -0.061 0.000 1.096 158 F CA 1.713 59.662 58.000 -0.085 0.000 1.275 158 F CB -0.358 38.583 39.000 -0.098 0.000 1.008 158 F HN 0.315 nan 8.300 nan 0.000 0.480 159 E N -0.620 119.647 120.200 0.112 0.000 2.072 159 E HA -0.157 4.193 4.350 0.000 0.000 0.191 159 E C 2.129 178.740 176.600 0.018 0.000 0.985 159 E CA 1.749 58.184 56.400 0.058 0.000 0.801 159 E CB -0.323 29.400 29.700 0.039 0.000 0.750 159 E HN 0.327 nan 8.360 nan 0.000 0.452 160 T N 1.032 115.578 114.554 -0.013 0.000 2.708 160 T HA -0.150 4.200 4.350 0.000 0.000 0.266 160 T C 2.039 176.696 174.700 -0.072 0.000 1.037 160 T CA 1.241 63.315 62.100 -0.043 0.000 1.146 160 T CB -0.256 68.577 68.868 -0.059 0.000 0.865 160 T HN 0.239 nan 8.240 nan 0.000 0.435 161 A N 1.947 124.707 122.820 -0.100 0.000 1.883 161 A HA -0.163 4.157 4.320 0.000 0.000 0.217 161 A C 2.260 179.823 177.584 -0.036 0.000 1.186 161 A CA 2.159 54.119 52.037 -0.128 0.000 0.624 161 A CB -0.603 18.301 19.000 -0.159 0.000 0.822 161 A HN 0.342 nan 8.150 nan 0.000 0.444 162 R N 0.986 121.502 120.500 0.026 0.000 2.091 162 R HA -0.133 4.208 4.340 0.000 0.000 0.238 162 R C 2.360 178.671 176.300 0.020 0.000 1.136 162 R CA 2.568 58.696 56.100 0.047 0.000 0.959 162 R CB -0.775 29.565 30.300 0.066 0.000 0.856 162 R HN 0.609 nan 8.270 nan 0.000 0.437 163 S N -1.118 114.584 115.700 0.003 0.000 2.406 163 S HA -0.034 4.436 4.470 0.000 0.000 0.228 163 S C 2.028 176.617 174.600 -0.019 0.000 1.020 163 S CA 0.949 59.146 58.200 -0.005 0.000 0.965 163 S CB -0.434 62.761 63.200 -0.007 0.000 0.798 163 S HN 0.102 nan 8.310 nan 0.000 0.488 164 V N 1.780 121.669 119.914 -0.041 0.000 2.323 164 V HA 0.021 4.142 4.120 0.000 0.000 0.244 164 V C 0.813 176.887 176.094 -0.033 0.000 1.041 164 V CA 1.844 64.108 62.300 -0.060 0.000 1.025 164 V CB -0.544 31.210 31.823 -0.116 0.000 0.656 164 V HN 0.520 nan 8.190 nan 0.000 0.451 165 D N -0.625 119.770 120.400 -0.009 0.000 2.363 165 D HA 0.224 4.864 4.640 0.000 0.000 0.258 165 D C -1.965 174.370 176.300 0.058 0.000 1.259 165 D CA -1.860 52.164 54.000 0.040 0.000 0.921 165 D CB 1.581 42.442 40.800 0.101 0.000 1.201 165 D HN 0.143 nan 8.370 nan 0.000 0.524 166 P HA -0.072 nan 4.420 nan 0.000 0.234 166 P C 0.803 178.131 177.300 0.048 0.000 1.167 166 P CA 0.492 63.618 63.100 0.043 0.000 0.763 166 P CB 0.456 32.173 31.700 0.029 0.000 0.835 167 N N 0.129 118.861 118.700 0.053 0.000 2.424 167 N HA 0.040 4.780 4.740 0.000 0.000 0.178 167 N C 0.490 176.020 175.510 0.033 0.000 1.060 167 N CA 0.078 53.155 53.050 0.045 0.000 0.901 167 N CB -0.174 38.342 38.487 0.048 0.000 0.979 167 N HN -0.028 nan 8.380 nan 0.000 0.451 168 A N 0.322 123.185 122.820 0.072 0.000 2.316 168 A HA 0.372 4.692 4.320 0.000 0.000 0.284 168 A C -0.259 177.357 177.584 0.053 0.000 1.115 168 A CA -0.514 51.561 52.037 0.063 0.000 0.812 168 A CB 0.490 19.654 19.000 0.274 0.000 1.064 168 A HN 0.097 nan 8.150 nan 0.000 0.489 169 K N 2.160 122.534 120.400 -0.044 0.000 2.312 169 K HA 0.289 4.610 4.320 0.000 0.000 0.287 169 K C -0.763 176.023 176.600 0.310 0.000 1.062 169 K CA 0.196 56.528 56.287 0.075 0.000 0.934 169 K CB 0.723 33.239 32.500 0.027 0.000 1.027 169 K HN 0.590 nan 8.250 nan 0.000 0.478 170 L N 4.801 126.211 121.223 0.311 0.000 2.278 170 L HA 0.272 4.613 4.340 0.000 0.000 0.287 170 L C -0.279 176.916 176.870 0.542 0.000 1.072 170 L CA -0.576 54.540 54.840 0.460 0.000 0.819 170 L CB -0.098 42.253 42.059 0.487 0.000 1.176 170 L HN 0.387 nan 8.230 nan 0.000 0.435 171 Y N 3.245 123.782 120.300 0.394 0.000 2.549 171 Y HA 0.547 5.097 4.550 0.000 0.000 0.339 171 Y C -0.021 176.140 175.900 0.435 0.000 1.053 171 Y CA -0.772 57.542 58.100 0.356 0.000 1.105 171 Y CB 2.354 40.964 38.460 0.250 0.000 1.258 171 Y HN 0.391 nan 8.280 nan 0.000 0.478 172 I N 2.944 123.837 120.570 0.538 0.000 2.389 172 I HA 0.413 4.583 4.170 0.000 0.000 0.288 172 I C -1.361 174.978 176.117 0.369 0.000 0.999 172 I CA -0.449 61.128 61.300 0.462 0.000 1.129 172 I CB 0.756 39.044 38.000 0.481 0.000 1.288 172 I HN 0.682 nan 8.210 nan 0.000 0.444 173 N N 5.421 124.293 118.700 0.286 0.000 2.370 173 N HA 0.542 5.282 4.740 0.000 0.000 0.303 173 N C -1.640 173.991 175.510 0.201 0.000 1.103 173 N CA -0.252 52.935 53.050 0.229 0.000 0.848 173 N CB 1.411 39.996 38.487 0.163 0.000 1.235 173 N HN 0.595 nan 8.380 nan 0.000 0.496 174 D N -0.187 120.328 120.400 0.193 0.000 2.694 174 D HA 0.194 4.834 4.640 0.000 0.000 0.260 174 D C -1.392 175.027 176.300 0.200 0.000 1.250 174 D CA -0.303 53.820 54.000 0.205 0.000 0.763 174 D CB 0.803 41.730 40.800 0.212 0.000 1.311 174 D HN 0.422 nan 8.370 nan 0.000 0.420 175 Y N -0.081 120.312 120.300 0.156 0.000 2.568 175 Y HA 0.577 5.127 4.550 0.000 0.000 0.327 175 Y C 0.763 176.750 175.900 0.146 0.000 1.163 175 Y CA -0.869 57.316 58.100 0.142 0.000 1.219 175 Y CB 0.453 39.035 38.460 0.204 0.000 1.308 175 Y HN 0.306 nan 8.280 nan 0.000 0.503 176 N N -0.113 118.692 118.700 0.176 0.000 2.776 176 N HA -0.179 4.561 4.740 0.000 0.000 0.250 176 N C -1.017 174.486 175.510 -0.012 0.000 1.112 176 N CA 1.084 54.145 53.050 0.018 0.000 0.733 176 N CB -1.461 37.038 38.487 0.021 0.000 1.097 176 N HN 0.818 nan 8.380 nan 0.000 0.558 177 L N -0.293 120.947 121.223 0.028 0.000 3.084 177 L HA 0.244 4.584 4.340 0.000 0.000 0.238 177 L C 0.477 177.354 176.870 0.012 0.000 1.327 177 L CA -0.254 54.614 54.840 0.047 0.000 1.094 177 L CB 0.301 42.390 42.059 0.051 0.000 1.477 177 L HN -0.080 nan 8.230 nan 0.000 0.514 178 D N -0.048 120.323 120.400 -0.047 0.000 2.369 178 D HA 0.063 4.704 4.640 0.000 0.000 0.211 178 D C 0.625 176.892 176.300 -0.055 0.000 1.077 178 D CA 0.433 54.400 54.000 -0.056 0.000 0.842 178 D CB 0.870 41.626 40.800 -0.074 0.000 0.947 178 D HN 0.385 nan 8.370 nan 0.000 0.509 179 S N -0.507 115.170 115.700 -0.039 0.000 2.543 179 S HA 0.634 5.104 4.470 0.000 0.000 0.271 179 S C -0.460 174.165 174.600 0.043 0.000 1.148 179 S CA -1.022 57.173 58.200 -0.007 0.000 0.914 179 S CB 2.180 65.365 63.200 -0.026 0.000 1.096 179 S HN 0.065 nan 8.310 nan 0.000 0.471 180 A N 1.541 124.379 122.820 0.030 0.000 2.498 180 A HA 0.613 4.933 4.320 0.000 0.000 0.239 180 A C 1.573 179.186 177.584 0.048 0.000 1.068 180 A CA 0.513 52.569 52.037 0.032 0.000 0.766 180 A CB -1.087 17.922 19.000 0.014 0.000 1.003 180 A HN 2.683 nan 8.150 nan 0.000 0.497 181 G N -0.139 108.685 108.800 0.041 0.000 2.241 181 G HA2 -0.271 3.690 3.960 0.000 0.000 0.244 181 G HA3 -0.271 3.690 3.960 0.000 0.000 0.244 181 G C 0.242 175.180 174.900 0.063 0.000 0.998 181 G CA 0.493 45.614 45.100 0.035 0.000 0.621 181 G HN 1.499 nan 8.290 nan 0.000 0.519 182 Y N 3.173 123.453 120.300 -0.034 0.000 2.610 182 Y HA 0.344 4.894 4.550 0.000 0.000 0.332 182 Y C 1.997 177.865 175.900 -0.053 0.000 1.201 182 Y CA 0.559 58.638 58.100 -0.034 0.000 1.465 182 Y CB 0.935 39.378 38.460 -0.028 0.000 1.283 182 Y HN 0.412 nan 8.280 nan 0.000 0.563 183 S N 3.504 118.810 115.700 -0.657 0.000 2.380 183 S HA -0.303 4.168 4.470 0.000 0.000 0.229 183 S C 1.912 176.263 174.600 -0.415 0.000 1.043 183 S CA 1.766 59.668 58.200 -0.497 0.000 1.038 183 S CB -0.376 62.528 63.200 -0.492 0.000 0.872 183 S HN 0.818 nan 8.310 nan 0.000 0.456 184 K N 0.713 120.810 120.400 -0.504 0.000 2.097 184 K HA 0.014 4.335 4.320 0.000 0.000 0.205 184 K C 2.007 178.496 176.600 -0.185 0.000 1.050 184 K CA 1.187 57.339 56.287 -0.224 0.000 0.938 184 K CB -0.270 32.245 32.500 0.026 0.000 0.718 184 K HN 0.330 nan 8.250 nan 0.000 0.442 185 V N 2.073 121.963 119.914 -0.039 0.000 2.295 185 V HA -0.263 3.857 4.120 0.000 0.000 0.246 185 V C 1.857 177.873 176.094 -0.130 0.000 1.049 185 V CA 1.806 64.079 62.300 -0.045 0.000 1.024 185 V CB -0.593 31.258 31.823 0.046 0.000 0.648 185 V HN 0.385 nan 8.190 nan 0.000 0.447 186 N N 1.039 119.658 118.700 -0.136 0.000 2.104 186 N HA -0.132 4.608 4.740 0.000 0.000 0.190 186 N C 1.884 177.273 175.510 -0.202 0.000 1.024 186 N CA 1.744 54.705 53.050 -0.148 0.000 0.853 186 N CB -0.765 37.642 38.487 -0.134 0.000 1.008 186 N HN 0.532 nan 8.380 nan 0.000 0.424 187 G N 0.696 109.337 108.800 -0.264 0.000 2.408 187 G HA2 -0.223 3.738 3.960 0.000 0.000 0.217 187 G HA3 -0.223 3.738 3.960 0.000 0.000 0.217 187 G C 1.602 176.193 174.900 -0.515 0.000 1.150 187 G CA 0.881 45.797 45.100 -0.307 0.000 0.776 187 G HN 0.222 nan 8.290 nan 0.000 0.542 188 M N 0.700 119.895 119.600 -0.675 0.000 2.086 188 M HA 0.041 4.521 4.480 0.000 0.000 0.261 188 M C 2.433 178.588 176.300 -0.242 0.000 1.067 188 M CA 1.294 56.248 55.300 -0.577 0.000 1.116 188 M CB -0.451 31.960 32.600 -0.316 0.000 1.348 188 M HN 0.003 nan 8.290 nan 0.000 0.407 189 V N 0.221 120.017 119.914 -0.195 0.000 2.295 189 V HA -0.246 3.874 4.120 0.000 0.000 0.246 189 V C 2.558 178.546 176.094 -0.176 0.000 1.049 189 V CA 2.067 64.283 62.300 -0.141 0.000 1.024 189 V CB -1.383 30.373 31.823 -0.111 0.000 0.648 189 V HN 0.756 nan 8.190 nan 0.000 0.447 190 S N -0.576 114.994 115.700 -0.217 0.000 2.382 190 S HA -0.271 4.200 4.470 0.000 0.000 0.228 190 S C 1.841 176.198 174.600 -0.405 0.000 1.027 190 S CA 1.830 59.864 58.200 -0.276 0.000 0.991 190 S CB -0.698 62.328 63.200 -0.291 0.000 0.823 190 S HN 0.720 nan 8.310 nan 0.000 0.469 191 H N 0.844 119.627 119.070 -0.478 0.000 2.326 191 H HA 0.106 4.662 4.556 0.000 0.000 0.301 191 H C 2.230 176.923 175.328 -1.057 0.000 1.081 191 H CA 1.668 57.172 56.048 -0.906 0.000 1.334 191 H CB -0.352 28.856 29.762 -0.923 0.000 1.385 191 H HN 0.225 nan 8.280 nan 0.000 0.504 192 V N 0.875 120.562 119.914 -0.378 0.000 2.407 192 V HA -0.252 3.869 4.120 0.000 0.000 0.248 192 V C 2.067 178.105 176.094 -0.093 0.000 1.055 192 V CA 1.739 63.991 62.300 -0.081 0.000 1.049 192 V CB -0.336 31.508 31.823 0.035 0.000 0.662 192 V HN 0.383 nan 8.190 nan 0.000 0.455 193 K N 0.074 120.382 120.400 -0.153 0.000 2.032 193 K HA -0.243 4.077 4.320 0.000 0.000 0.209 193 K C 2.294 178.829 176.600 -0.108 0.000 1.048 193 K CA 1.797 58.016 56.287 -0.113 0.000 0.927 193 K CB -0.222 32.203 32.500 -0.125 0.000 0.712 193 K HN 0.379 nan 8.250 nan 0.000 0.441 194 K N 0.082 120.360 120.400 -0.203 0.000 2.026 194 K HA -0.172 4.148 4.320 0.000 0.000 0.208 194 K C 1.883 178.489 176.600 0.010 0.000 1.048 194 K CA 1.469 57.660 56.287 -0.159 0.000 0.929 194 K CB -0.048 32.269 32.500 -0.304 0.000 0.713 194 K HN 0.173 nan 8.250 nan 0.000 0.439 195 W N 1.251 122.551 121.300 -0.001 0.000 2.358 195 W HA -0.108 4.552 4.660 0.000 0.000 0.303 195 W C 1.954 178.439 176.519 -0.057 0.000 1.208 195 W CA 0.608 57.939 57.345 -0.023 0.000 1.274 195 W CB -0.936 28.502 29.460 -0.036 0.000 1.138 195 W HN 0.131 nan 8.180 nan 0.000 0.515 196 L N 0.109 121.415 121.223 0.139 0.000 2.093 196 L HA -0.153 4.187 4.340 0.000 0.000 0.208 196 L C 2.614 179.504 176.870 0.034 0.000 1.085 196 L CA 1.382 56.249 54.840 0.044 0.000 0.755 196 L CB -1.124 40.936 42.059 0.002 0.000 0.904 196 L HN -0.124 nan 8.230 nan 0.000 0.435 197 A N -0.158 122.681 122.820 0.032 0.000 2.015 197 A HA -0.066 4.255 4.320 0.000 0.000 0.219 197 A C 2.330 179.937 177.584 0.038 0.000 1.163 197 A CA 1.477 53.526 52.037 0.020 0.000 0.646 197 A CB -0.467 18.535 19.000 0.003 0.000 0.806 197 A HN 0.389 nan 8.150 nan 0.000 0.448 198 A N -2.021 120.842 122.820 0.072 0.000 2.238 198 A HA 0.419 4.739 4.320 0.000 0.000 0.208 198 A C 1.731 179.349 177.584 0.057 0.000 1.177 198 A CA 1.206 53.289 52.037 0.077 0.000 0.804 198 A CB -0.697 18.378 19.000 0.125 0.000 0.823 198 A HN 1.804 nan 8.150 nan 0.000 0.482 199 G N -0.933 107.894 108.800 0.044 0.000 2.159 199 G HA2 -0.189 3.771 3.960 0.000 0.000 0.227 199 G HA3 -0.189 3.771 3.960 0.000 0.000 0.227 199 G C 0.106 175.014 174.900 0.013 0.000 0.986 199 G CA 0.005 45.120 45.100 0.024 0.000 0.651 199 G HN 0.425 nan 8.290 nan 0.000 0.523 200 I N 2.994 123.572 120.570 0.013 0.000 2.517 200 I HA 0.180 4.351 4.170 0.000 0.000 0.285 200 I C -1.244 174.810 176.117 -0.104 0.000 1.106 200 I CA -1.575 59.702 61.300 -0.038 0.000 1.402 200 I CB 0.857 38.814 38.000 -0.071 0.000 1.399 200 I HN -0.055 nan 8.210 nan 0.000 0.535 201 P HA 0.138 nan 4.420 nan 0.000 0.244 201 P C -0.417 176.751 177.300 -0.221 0.000 1.723 201 P CA 0.357 63.412 63.100 -0.075 0.000 1.110 201 P CB -0.396 31.323 31.700 0.031 0.000 1.972 202 I N 2.450 122.790 120.570 -0.383 0.000 2.307 202 I HA 0.159 4.329 4.170 0.000 0.000 0.289 202 I C 1.017 176.995 176.117 -0.231 0.000 1.021 202 I CA -0.402 60.572 61.300 -0.542 0.000 1.224 202 I CB 1.294 38.919 38.000 -0.625 0.000 1.376 202 I HN -0.007 nan 8.210 nan 0.000 0.470 203 D N 4.648 124.962 120.400 -0.143 0.000 2.213 203 D HA 0.097 4.737 4.640 0.000 0.000 0.205 203 D C 0.905 177.028 176.300 -0.296 0.000 0.961 203 D CA 0.700 54.616 54.000 -0.141 0.000 0.853 203 D CB 0.690 41.462 40.800 -0.046 0.000 0.967 203 D HN 0.676 nan 8.370 nan 0.000 0.496 204 G N -0.308 108.161 108.800 -0.552 0.000 2.692 204 G HA2 0.593 4.553 3.960 0.000 0.000 0.291 204 G HA3 0.593 4.553 3.960 0.000 0.000 0.291 204 G C -1.448 173.108 174.900 -0.574 0.000 1.423 204 G CA -0.652 43.935 45.100 -0.854 0.000 0.843 204 G HN -0.025 nan 8.290 nan 0.000 0.486 205 I N 0.900 121.326 120.570 -0.239 0.000 2.406 205 I HA 0.497 4.667 4.170 0.000 0.000 0.290 205 I C 0.607 176.890 176.117 0.278 0.000 0.999 205 I CA -0.759 60.586 61.300 0.074 0.000 1.124 205 I CB 2.100 40.144 38.000 0.073 0.000 1.289 205 I HN 0.568 nan 8.210 nan 0.000 0.441 206 G N 3.243 112.298 108.800 0.426 0.000 2.335 206 G HA2 0.393 4.354 3.960 0.000 0.000 0.316 206 G HA3 0.393 4.354 3.960 0.000 0.000 0.316 206 G C -0.768 174.262 174.900 0.217 0.000 1.129 206 G CA -0.263 45.071 45.100 0.390 0.000 0.899 206 G HN 0.477 nan 8.290 nan 0.000 0.448 207 S N 1.762 117.555 115.700 0.155 0.000 2.498 207 S HA 0.204 4.674 4.470 0.000 0.000 0.324 207 S C 1.282 175.902 174.600 0.033 0.000 1.071 207 S CA -0.590 57.668 58.200 0.096 0.000 1.113 207 S CB 1.053 64.300 63.200 0.078 0.000 0.976 207 S HN 0.674 nan 8.310 nan 0.000 0.462 208 Q N 2.301 122.103 119.800 0.004 0.000 2.045 208 Q HA -0.093 4.247 4.340 0.000 0.000 0.206 208 Q C 0.110 175.952 176.000 -0.263 0.000 0.991 208 Q CA 1.529 57.232 55.803 -0.167 0.000 0.851 208 Q CB -0.295 28.370 28.738 -0.122 0.000 0.911 208 Q HN 0.927 nan 8.270 nan 0.000 0.418 209 T N 0.280 114.758 114.554 -0.127 0.000 4.047 209 T HA -0.121 4.229 4.350 0.000 0.000 0.362 209 T C -0.864 173.753 174.700 -0.138 0.000 0.757 209 T CA 0.212 62.253 62.100 -0.099 0.000 1.975 209 T CB -1.707 67.117 68.868 -0.074 0.000 1.820 209 T HN 0.366 nan 8.240 nan 0.000 0.851 210 H N 1.200 120.322 119.070 0.087 0.000 2.872 210 H HA 0.481 5.038 4.556 0.000 0.000 0.273 210 H C 0.842 176.210 175.328 0.067 0.000 1.205 210 H CA -0.197 55.925 56.048 0.123 0.000 1.342 210 H CB 0.268 30.155 29.762 0.210 0.000 1.469 210 H HN 0.465 nan 8.280 nan 0.000 0.487 211 L N 1.317 122.603 121.223 0.105 0.000 2.358 211 L HA 0.557 4.897 4.340 0.000 0.000 0.268 211 L C 1.292 178.171 176.870 0.015 0.000 1.032 211 L CA -1.051 53.806 54.840 0.030 0.000 0.805 211 L CB 1.454 43.488 42.059 -0.042 0.000 1.253 211 L HN 0.471 nan 8.230 nan 0.000 0.452 212 G N -0.403 108.393 108.800 -0.006 0.000 2.521 212 G HA2 0.615 4.576 3.960 0.000 0.000 0.323 212 G HA3 0.615 4.576 3.960 0.000 0.000 0.323 212 G C -0.715 174.171 174.900 -0.023 0.000 1.211 212 G CA -0.577 44.516 45.100 -0.012 0.000 0.979 212 G HN 0.764 nan 8.290 nan 0.000 0.490 213 A N -1.174 121.636 122.820 -0.017 0.000 2.511 213 A HA 0.521 4.841 4.320 0.000 0.000 0.242 213 A C 1.570 179.142 177.584 -0.020 0.000 1.069 213 A CA 1.203 53.230 52.037 -0.017 0.000 0.763 213 A CB -0.302 18.695 19.000 -0.005 0.000 1.001 213 A HN 2.563 nan 8.150 nan 0.000 0.498 214 G N 0.685 109.470 108.800 -0.023 0.000 2.179 214 G HA2 -0.027 3.933 3.960 0.000 0.000 0.260 214 G HA3 -0.027 3.933 3.960 0.000 0.000 0.260 214 G C 0.971 175.854 174.900 -0.028 0.000 0.977 214 G CA 0.896 45.983 45.100 -0.021 0.000 0.641 214 G HN 2.044 nan 8.290 nan 0.000 0.533 215 A N 0.514 123.311 122.820 -0.038 0.000 2.251 215 A HA 0.583 4.904 4.320 0.000 0.000 0.209 215 A C 2.417 179.971 177.584 -0.050 0.000 1.187 215 A CA 1.485 53.497 52.037 -0.042 0.000 0.823 215 A CB -0.482 18.492 19.000 -0.044 0.000 0.846 215 A HN 1.470 nan 8.150 nan 0.000 0.486 216 G N 0.788 109.553 108.800 -0.059 0.000 2.422 216 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 216 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 216 G C 1.873 176.749 174.900 -0.040 0.000 1.146 216 G CA 1.509 46.570 45.100 -0.065 0.000 0.769 216 G HN 0.827 nan 8.290 nan 0.000 0.547 217 S N 0.696 116.379 115.700 -0.029 0.000 2.442 217 S HA 0.217 4.687 4.470 0.000 0.000 0.236 217 S C 2.300 176.890 174.600 -0.016 0.000 1.007 217 S CA 1.305 59.494 58.200 -0.018 0.000 0.965 217 S CB -0.162 63.030 63.200 -0.013 0.000 0.773 217 S HN 0.563 nan 8.310 nan 0.000 0.504 218 A N 0.864 123.671 122.820 -0.021 0.000 2.178 218 A HA 0.411 4.731 4.320 0.000 0.000 0.211 218 A C 2.093 179.667 177.584 -0.016 0.000 1.157 218 A CA 0.488 52.515 52.037 -0.018 0.000 0.780 218 A CB -0.500 18.486 19.000 -0.024 0.000 0.828 218 A HN 0.402 nan 8.150 nan 0.000 0.476 219 V N 0.134 120.037 119.914 -0.019 0.000 2.392 219 V HA -0.293 3.827 4.120 0.000 0.000 0.249 219 V C 3.024 179.117 176.094 -0.001 0.000 1.059 219 V CA 1.900 64.192 62.300 -0.013 0.000 1.051 219 V CB -1.165 30.646 31.823 -0.020 0.000 0.658 219 V HN 0.594 nan 8.190 nan 0.000 0.455 220 A N 0.679 123.499 122.820 -0.000 0.000 1.908 220 A HA -0.134 4.186 4.320 0.000 0.000 0.218 220 A C 2.433 180.020 177.584 0.006 0.000 1.181 220 A CA 2.079 54.120 52.037 0.006 0.000 0.627 220 A CB -1.220 17.782 19.000 0.004 0.000 0.818 220 A HN 0.533 nan 8.150 nan 0.000 0.445 221 G N -0.846 107.955 108.800 0.003 0.000 2.422 221 G HA2 0.072 4.032 3.960 0.000 0.000 0.218 221 G HA3 0.072 4.032 3.960 0.000 0.000 0.218 221 G C 1.704 176.607 174.900 0.006 0.000 1.140 221 G CA 1.331 46.433 45.100 0.004 0.000 0.775 221 G HN 0.781 nan 8.290 nan 0.000 0.545 222 A N 0.822 123.646 122.820 0.007 0.000 1.877 222 A HA 0.071 4.391 4.320 0.000 0.000 0.216 222 A C 2.413 180.006 177.584 0.015 0.000 1.186 222 A CA 1.237 53.282 52.037 0.012 0.000 0.620 222 A CB -0.448 18.557 19.000 0.009 0.000 0.822 222 A HN 0.337 nan 8.150 nan 0.000 0.443 223 L N -0.333 120.900 121.223 0.017 0.000 2.083 223 L HA -0.205 4.135 4.340 0.000 0.000 0.209 223 L C 2.283 179.162 176.870 0.015 0.000 1.083 223 L CA 1.271 56.125 54.840 0.024 0.000 0.752 223 L CB -0.789 41.288 42.059 0.030 0.000 0.899 223 L HN 0.388 nan 8.230 nan 0.000 0.433 224 N N 0.462 119.167 118.700 0.009 0.000 2.120 224 N HA -0.149 4.591 4.740 0.000 0.000 0.188 224 N C 1.882 177.390 175.510 -0.002 0.000 1.024 224 N CA 1.595 54.646 53.050 0.003 0.000 0.852 224 N CB -0.265 38.223 38.487 0.001 0.000 1.003 224 N HN 0.309 nan 8.380 nan 0.000 0.424 225 A N 1.144 123.963 122.820 -0.002 0.000 1.898 225 A HA -0.011 4.309 4.320 0.000 0.000 0.216 225 A C 2.344 179.919 177.584 -0.015 0.000 1.181 225 A CA 0.809 52.840 52.037 -0.010 0.000 0.620 225 A CB -0.720 18.276 19.000 -0.007 0.000 0.819 225 A HN 0.215 nan 8.150 nan 0.000 0.442 226 L N -0.680 120.541 121.223 -0.005 0.000 2.191 226 L HA -0.187 4.153 4.340 0.000 0.000 0.212 226 L C 2.935 179.801 176.870 -0.007 0.000 1.103 226 L CA 0.874 55.712 54.840 -0.004 0.000 0.769 226 L CB -0.505 41.565 42.059 0.018 0.000 0.908 226 L HN 0.446 nan 8.230 nan 0.000 0.438 227 A N -1.010 121.808 122.820 -0.004 0.000 2.067 227 A HA -0.131 4.189 4.320 0.000 0.000 0.219 227 A C 2.416 179.990 177.584 -0.017 0.000 1.158 227 A CA 1.569 53.602 52.037 -0.007 0.000 0.661 227 A CB -0.343 18.656 19.000 -0.002 0.000 0.801 227 A HN 0.342 nan 8.150 nan 0.000 0.452 228 S N -0.472 115.214 115.700 -0.023 0.000 2.522 228 S HA 0.158 4.628 4.470 0.000 0.000 0.227 228 S C 2.037 176.613 174.600 -0.040 0.000 0.986 228 S CA 0.612 58.793 58.200 -0.031 0.000 0.929 228 S CB -0.167 63.012 63.200 -0.034 0.000 0.769 228 S HN 0.757 nan 8.310 nan 0.000 0.529 229 A N 0.885 123.681 122.820 -0.042 0.000 2.019 229 A HA 0.312 4.632 4.320 0.000 0.000 0.219 229 A C 1.837 179.395 177.584 -0.044 0.000 1.164 229 A CA 1.283 53.289 52.037 -0.051 0.000 0.644 229 A CB -0.811 18.164 19.000 -0.042 0.000 0.805 229 A HN 0.944 nan 8.150 nan 0.000 0.449 230 G N -1.401 107.377 108.800 -0.036 0.000 2.144 230 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 230 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 230 G C 0.437 175.315 174.900 -0.037 0.000 0.988 230 G CA 0.802 45.882 45.100 -0.033 0.000 0.659 230 G HN 1.451 nan 8.290 nan 0.000 0.522 231 T N -1.941 112.586 114.554 -0.045 0.000 2.868 231 T HA 0.540 4.890 4.350 0.000 0.000 0.292 231 T C 1.410 176.079 174.700 -0.051 0.000 1.028 231 T CA 0.538 62.600 62.100 -0.064 0.000 1.059 231 T CB 1.958 70.766 68.868 -0.100 0.000 0.991 231 T HN 0.390 nan 8.240 nan 0.000 0.531 232 K N 0.911 121.279 120.400 -0.054 0.000 2.097 232 K HA -0.101 4.219 4.320 0.000 0.000 0.206 232 K C 0.806 177.398 176.600 -0.012 0.000 1.049 232 K CA 1.394 57.666 56.287 -0.024 0.000 0.933 232 K CB 0.031 32.524 32.500 -0.012 0.000 0.717 232 K HN 0.902 nan 8.250 nan 0.000 0.442 233 E N -0.215 119.963 120.200 -0.038 0.000 2.449 233 E HA 0.415 4.766 4.350 0.000 0.000 0.278 233 E C -0.659 175.923 176.600 -0.030 0.000 0.992 233 E CA -1.128 55.276 56.400 0.007 0.000 0.807 233 E CB 1.399 31.159 29.700 0.100 0.000 1.350 233 E HN 0.222 nan 8.360 nan 0.000 0.462 234 I N -2.901 117.715 120.570 0.077 0.000 3.191 234 I HA 0.942 5.112 4.170 0.000 0.000 0.313 234 I C -1.440 174.843 176.117 0.277 0.000 1.193 234 I CA -1.214 60.168 61.300 0.137 0.000 0.968 234 I CB 2.252 40.305 38.000 0.089 0.000 1.262 234 I HN 0.784 nan 8.210 nan 0.000 0.456 235 A N 3.126 126.154 122.820 0.346 0.000 2.604 235 A HA 0.718 5.038 4.320 0.000 0.000 0.295 235 A C -1.356 176.355 177.584 0.212 0.000 1.067 235 A CA -0.549 51.663 52.037 0.291 0.000 0.683 235 A CB 1.466 20.695 19.000 0.382 0.000 1.281 235 A HN 0.707 nan 8.150 nan 0.000 0.407 236 I N 2.393 123.055 120.570 0.155 0.000 2.312 236 I HA 0.220 4.390 4.170 0.000 0.000 0.291 236 I C 1.526 177.711 176.117 0.113 0.000 1.031 236 I CA 0.197 61.559 61.300 0.103 0.000 1.293 236 I CB 1.640 39.686 38.000 0.076 0.000 1.403 236 I HN 0.914 nan 8.210 nan 0.000 0.484 237 T N 1.055 115.646 114.554 0.062 0.000 3.040 237 T HA 0.165 4.515 4.350 0.000 0.000 0.252 237 T C 0.728 175.431 174.700 0.003 0.000 1.064 237 T CA 0.239 62.364 62.100 0.040 0.000 1.110 237 T CB 0.107 68.976 68.868 0.002 0.000 0.921 237 T HN 0.585 nan 8.240 nan 0.000 0.480 238 E N 1.088 121.204 120.200 -0.140 0.000 4.230 238 E HA 0.335 4.686 4.350 0.000 0.000 0.216 238 E C -1.207 175.241 176.600 -0.252 0.000 1.132 238 E CA -0.494 55.773 56.400 -0.222 0.000 1.404 238 E CB 0.748 29.924 29.700 -0.872 0.000 1.183 238 E HN 0.218 nan 8.360 nan 0.000 0.431 239 L N 2.865 124.087 121.223 -0.002 0.000 2.455 239 L HA 0.175 4.515 4.340 0.000 0.000 0.272 239 L C -0.709 176.289 176.870 0.213 0.000 1.174 239 L CA 0.648 55.513 54.840 0.043 0.000 0.869 239 L CB 0.167 42.280 42.059 0.091 0.000 1.130 239 L HN 0.207 nan 8.230 nan 0.000 0.474 240 D N 4.156 124.665 120.400 0.181 0.000 2.769 240 D HA 0.465 5.105 4.640 0.000 0.000 0.219 240 D C -1.100 175.261 176.300 0.102 0.000 1.245 240 D CA -0.351 53.818 54.000 0.282 0.000 0.801 240 D CB 0.467 41.552 40.800 0.474 0.000 1.598 240 D HN 0.397 nan 8.370 nan 0.000 0.485 241 I N 0.608 121.192 120.570 0.023 0.000 2.512 241 I HA 0.609 4.779 4.170 0.000 0.000 0.287 241 I C 0.117 176.253 176.117 0.032 0.000 1.069 241 I CA -1.379 59.879 61.300 -0.070 0.000 1.056 241 I CB 2.028 39.826 38.000 -0.338 0.000 1.229 241 I HN 0.682 nan 8.210 nan 0.000 0.429 242 A N 4.279 127.114 122.820 0.025 0.000 2.566 242 A HA 0.442 4.762 4.320 0.000 0.000 0.245 242 A C 1.335 178.939 177.584 0.033 0.000 1.056 242 A CA 1.098 53.151 52.037 0.027 0.000 0.757 242 A CB -0.426 18.575 19.000 0.000 0.000 0.979 242 A HN 1.389 nan 8.150 nan 0.000 0.508 243 G N 1.622 110.453 108.800 0.052 0.000 2.241 243 G HA2 0.113 4.073 3.960 0.000 0.000 0.244 243 G HA3 0.113 4.073 3.960 0.000 0.000 0.244 243 G C 1.137 176.094 174.900 0.095 0.000 0.998 243 G CA 0.985 46.117 45.100 0.054 0.000 0.621 243 G HN 2.628 nan 8.290 nan 0.000 0.519 244 A N -0.784 122.131 122.820 0.157 0.000 2.665 244 A HA 0.122 4.442 4.320 0.000 0.000 0.301 244 A C 1.408 179.151 177.584 0.265 0.000 1.509 244 A CA 2.027 54.258 52.037 0.323 0.000 0.789 244 A CB -2.037 17.141 19.000 0.297 0.000 1.024 244 A HN 2.557 nan 8.150 nan 0.000 0.460 245 S N -0.675 115.126 115.700 0.168 0.000 2.576 245 S HA 0.504 4.974 4.470 0.000 0.000 0.276 245 S C 1.296 175.991 174.600 0.158 0.000 1.339 245 S CA 0.167 58.437 58.200 0.117 0.000 1.039 245 S CB 1.416 64.652 63.200 0.059 0.000 0.902 245 S HN 0.900 nan 8.310 nan 0.000 0.516 246 S N 2.384 118.144 115.700 0.099 0.000 2.368 246 S HA -0.112 4.358 4.470 0.000 0.000 0.225 246 S C 2.016 176.662 174.600 0.078 0.000 1.030 246 S CA 1.763 60.015 58.200 0.086 0.000 0.999 246 S CB -0.975 62.245 63.200 0.033 0.000 0.844 246 S HN 0.896 nan 8.310 nan 0.000 0.459 247 T N 2.379 116.961 114.554 0.048 0.000 2.665 247 T HA -0.148 4.202 4.350 0.000 0.000 0.268 247 T C 1.474 176.186 174.700 0.021 0.000 1.035 247 T CA 1.536 63.653 62.100 0.027 0.000 1.151 247 T CB -0.525 68.351 68.868 0.015 0.000 0.862 247 T HN 0.329 nan 8.240 nan 0.000 0.438 248 D N -0.171 120.238 120.400 0.015 0.000 2.084 248 D HA -0.055 4.585 4.640 0.000 0.000 0.194 248 D C 2.003 178.265 176.300 -0.063 0.000 0.990 248 D CA 1.150 55.123 54.000 -0.045 0.000 0.826 248 D CB -0.390 40.354 40.800 -0.094 0.000 0.971 248 D HN 0.367 nan 8.370 nan 0.000 0.453 249 Y N 1.097 121.391 120.300 -0.010 0.000 2.128 249 Y HA -0.184 4.366 4.550 0.000 0.000 0.284 249 Y C 2.555 178.428 175.900 -0.046 0.000 1.154 249 Y CA 0.705 58.791 58.100 -0.022 0.000 1.149 249 Y CB -0.566 37.881 38.460 -0.021 0.000 0.976 249 Y HN -0.175 nan 8.280 nan 0.000 0.505 250 V N 0.061 120.043 119.914 0.114 0.000 2.427 250 V HA -0.309 3.811 4.120 0.000 0.000 0.248 250 V C 1.778 177.882 176.094 0.016 0.000 1.051 250 V CA 2.048 64.370 62.300 0.037 0.000 1.048 250 V CB -0.726 31.107 31.823 0.016 0.000 0.666 250 V HN 0.479 nan 8.190 nan 0.000 0.456 251 N N -0.101 118.605 118.700 0.010 0.000 2.120 251 N HA -0.154 4.586 4.740 0.000 0.000 0.188 251 N C 1.771 177.276 175.510 -0.008 0.000 1.024 251 N CA 1.383 54.430 53.050 -0.004 0.000 0.852 251 N CB -0.125 38.353 38.487 -0.014 0.000 1.003 251 N HN 0.303 nan 8.380 nan 0.000 0.424 252 V N 0.650 120.551 119.914 -0.020 0.000 2.358 252 V HA -0.158 3.963 4.120 0.000 0.000 0.246 252 V C 2.208 178.305 176.094 0.005 0.000 1.047 252 V CA 1.178 63.464 62.300 -0.022 0.000 1.035 252 V CB -0.318 31.463 31.823 -0.069 0.000 0.658 252 V HN 0.147 nan 8.190 nan 0.000 0.452 253 V N 0.615 120.530 119.914 0.001 0.000 2.343 253 V HA -0.231 3.889 4.120 0.000 0.000 0.247 253 V C 2.334 178.459 176.094 0.053 0.000 1.051 253 V CA 2.093 64.374 62.300 -0.031 0.000 1.036 253 V CB -0.824 30.935 31.823 -0.106 0.000 0.654 253 V HN 0.552 nan 8.190 nan 0.000 0.451 254 N N 0.395 119.111 118.700 0.027 0.000 2.244 254 N HA -0.089 4.651 4.740 0.000 0.000 0.183 254 N C 1.882 177.412 175.510 0.033 0.000 1.016 254 N CA 1.508 54.573 53.050 0.025 0.000 0.866 254 N CB -0.475 38.015 38.487 0.005 0.000 0.980 254 N HN 0.487 nan 8.380 nan 0.000 0.430 255 A N 0.258 123.096 122.820 0.031 0.000 1.908 255 A HA -0.195 4.125 4.320 0.000 0.000 0.218 255 A C 2.711 180.324 177.584 0.048 0.000 1.181 255 A CA 1.652 53.706 52.037 0.029 0.000 0.627 255 A CB -1.201 17.811 19.000 0.020 0.000 0.818 255 A HN 0.490 nan 8.150 nan 0.000 0.445 256 c N -1.301 117.352 118.600 0.089 0.000 2.500 256 c HA 0.061 4.631 4.570 0.000 0.000 0.279 256 c C 2.478 176.623 174.090 0.093 0.000 1.288 256 c CA 0.972 57.376 56.329 0.126 0.000 1.710 256 c CB -1.387 41.268 42.510 0.241 0.000 2.052 256 c HN 0.599 nan 8.230 nan 0.000 0.488 257 L N 2.212 123.511 121.223 0.126 0.000 2.081 257 L HA -0.104 4.236 4.340 0.000 0.000 0.212 257 L C 1.645 178.494 176.870 -0.036 0.000 1.080 257 L CA 2.098 56.937 54.840 -0.002 0.000 0.754 257 L CB -0.773 41.292 42.059 0.010 0.000 0.893 257 L HN 0.410 nan 8.230 nan 0.000 0.433 258 N N -0.609 118.088 118.700 -0.005 0.000 2.322 258 N HA 0.027 4.768 4.740 0.000 0.000 0.194 258 N C -0.112 175.396 175.510 -0.004 0.000 1.126 258 N CA 0.116 53.162 53.050 -0.007 0.000 0.845 258 N CB 0.111 38.598 38.487 -0.001 0.000 0.976 258 N HN 0.413 nan 8.380 nan 0.000 0.475 259 Q N 0.242 120.040 119.800 -0.003 0.000 2.341 259 Q HA 0.590 4.931 4.340 0.000 0.000 0.268 259 Q C 0.469 176.464 176.000 -0.009 0.000 1.013 259 Q CA -0.597 55.206 55.803 0.001 0.000 0.798 259 Q CB 1.437 30.183 28.738 0.013 0.000 1.253 259 Q HN 0.063 nan 8.270 nan 0.000 0.457 260 A N 4.939 127.752 122.820 -0.010 0.000 1.903 260 A HA -0.245 4.075 4.320 0.000 0.000 0.219 260 A C 1.445 179.024 177.584 -0.008 0.000 1.191 260 A CA 1.984 54.012 52.037 -0.015 0.000 0.638 260 A CB -0.369 18.625 19.000 -0.009 0.000 0.823 260 A HN 0.827 nan 8.150 nan 0.000 0.451 261 K N -1.429 118.973 120.400 0.004 0.000 2.362 261 K HA -0.050 4.270 4.320 0.000 0.000 0.200 261 K C 0.568 177.190 176.600 0.036 0.000 1.046 261 K CA 0.418 56.716 56.287 0.018 0.000 0.952 261 K CB -0.482 32.028 32.500 0.017 0.000 0.753 261 K HN 0.468 nan 8.250 nan 0.000 0.466 262 c N 2.380 120.996 118.600 0.027 0.000 2.520 262 c HA 0.087 4.657 4.570 0.000 0.000 0.369 262 c C 2.038 176.126 174.090 -0.003 0.000 1.244 262 c CA -0.805 55.550 56.329 0.045 0.000 1.677 262 c CB -0.876 41.666 42.510 0.054 0.000 2.324 262 c HN 0.349 nan 8.230 nan 0.000 0.557 263 V N 4.916 124.846 119.914 0.026 0.000 2.951 263 V HA 0.454 4.574 4.120 0.000 0.000 0.255 263 V C 1.061 176.981 176.094 -0.289 0.000 1.088 263 V CA 1.310 63.572 62.300 -0.062 0.000 1.109 263 V CB -1.008 30.869 31.823 0.089 0.000 0.724 263 V HN 1.066 nan 8.190 nan 0.000 0.471 264 G N -0.872 107.768 108.800 -0.267 0.000 2.495 264 G HA2 0.634 4.594 3.960 0.000 0.000 0.294 264 G HA3 0.634 4.594 3.960 0.000 0.000 0.294 264 G C -1.847 172.999 174.900 -0.089 0.000 1.397 264 G CA -0.742 44.041 45.100 -0.529 0.000 0.790 264 G HN 0.173 nan 8.290 nan 0.000 0.486 265 I N 0.435 121.014 120.570 0.016 0.000 2.533 265 I HA 0.461 4.631 4.170 0.000 0.000 0.290 265 I C -0.605 175.676 176.117 0.273 0.000 1.056 265 I CA -0.645 60.738 61.300 0.137 0.000 1.057 265 I CB 2.799 40.799 38.000 0.001 0.000 1.240 265 I HN 0.352 nan 8.210 nan 0.000 0.423 266 T N 5.139 119.848 114.554 0.258 0.000 2.786 266 T HA 0.410 4.761 4.350 0.000 0.000 0.283 266 T C -0.261 174.550 174.700 0.184 0.000 0.992 266 T CA -0.451 61.783 62.100 0.223 0.000 0.954 266 T CB 1.696 70.675 68.868 0.184 0.000 0.934 266 T HN 0.145 nan 8.240 nan 0.000 0.440 267 V N 3.774 123.777 119.914 0.148 0.000 2.461 267 V HA 0.201 4.321 4.120 0.000 0.000 0.275 267 V C 0.321 176.506 176.094 0.152 0.000 1.047 267 V CA -0.896 61.518 62.300 0.190 0.000 0.955 267 V CB 1.083 33.032 31.823 0.210 0.000 0.988 267 V HN 0.895 nan 8.190 nan 0.000 0.471 268 W N 6.151 127.468 121.300 0.030 0.000 1.319 268 W HA 0.463 5.123 4.660 0.000 0.000 0.506 268 W C 0.630 177.176 176.519 0.045 0.000 0.626 268 W CA 0.813 58.162 57.345 0.007 0.000 2.268 268 W CB 0.072 29.580 29.460 0.080 0.000 1.536 268 W HN 0.894 nan 8.180 nan 0.000 0.199 269 G N 0.271 108.946 108.800 -0.209 0.000 2.362 269 G HA2 -0.098 3.862 3.960 0.000 0.000 0.656 269 G HA3 -0.098 3.862 3.960 0.000 0.000 0.656 269 G C -0.677 174.136 174.900 -0.144 0.000 1.376 269 G CA -0.638 44.349 45.100 -0.189 0.000 0.971 269 G HN 0.074 nan 8.290 nan 0.000 0.636 270 V N 0.594 120.419 119.914 -0.147 0.000 2.602 270 V HA 0.644 4.764 4.120 0.000 0.000 0.235 270 V C 1.729 177.844 176.094 0.034 0.000 1.087 270 V CA 2.115 64.343 62.300 -0.120 0.000 1.117 270 V CB -0.257 31.430 31.823 -0.226 0.000 0.820 270 V HN 1.894 nan 8.190 nan 0.000 0.490 271 A N -0.248 122.532 122.820 -0.067 0.000 2.340 271 A HA 0.441 4.761 4.320 0.000 0.000 0.331 271 A C 0.644 178.158 177.584 -0.117 0.000 1.140 271 A CA -0.352 51.587 52.037 -0.164 0.000 0.801 271 A CB 0.752 19.307 19.000 -0.742 0.000 1.234 271 A HN 0.337 nan 8.150 nan 0.000 0.469 272 D N 1.955 122.307 120.400 -0.081 0.000 2.149 272 D HA -0.153 4.487 4.640 0.000 0.000 0.194 272 D C -0.668 175.624 176.300 -0.014 0.000 1.001 272 D CA 2.256 56.245 54.000 -0.019 0.000 0.849 272 D CB -1.145 39.647 40.800 -0.012 0.000 0.939 272 D HN 0.484 nan 8.370 nan 0.000 0.449 273 P HA -0.105 nan 4.420 nan 0.000 0.219 273 P C 0.454 177.796 177.300 0.071 0.000 1.146 273 P CA 1.206 64.314 63.100 0.013 0.000 0.808 273 P CB 0.089 31.802 31.700 0.021 0.000 0.779 274 D N -0.690 119.747 120.400 0.061 0.000 2.340 274 D HA 0.042 4.683 4.640 0.000 0.000 0.217 274 D C 0.691 177.060 176.300 0.116 0.000 1.081 274 D CA 0.244 54.307 54.000 0.104 0.000 0.842 274 D CB 0.194 41.040 40.800 0.077 0.000 0.934 274 D HN 0.118 nan 8.370 nan 0.000 0.511 275 S N 0.931 116.710 115.700 0.131 0.000 2.580 275 S HA 0.077 4.547 4.470 0.000 0.000 0.274 275 S C 1.188 175.966 174.600 0.297 0.000 1.329 275 S CA -0.839 57.500 58.200 0.232 0.000 1.036 275 S CB 0.651 63.971 63.200 0.200 0.000 0.919 275 S HN 0.367 nan 8.310 nan 0.000 0.515 276 W N 5.033 126.417 121.300 0.138 0.000 2.937 276 W HA 0.223 4.883 4.660 0.000 0.000 0.245 276 W C 0.233 176.802 176.519 0.083 0.000 1.306 276 W CA -0.190 57.232 57.345 0.128 0.000 1.470 276 W CB -0.711 28.869 29.460 0.200 0.000 1.132 276 W HN 0.656 nan 8.180 nan 0.000 0.675 277 R N 1.239 121.595 120.500 -0.240 0.000 2.734 277 R HA 0.059 4.399 4.340 0.000 0.000 0.395 277 R C 1.796 178.038 176.300 -0.097 0.000 1.096 277 R CA 0.529 56.414 56.100 -0.358 0.000 1.071 277 R CB 0.310 30.314 30.300 -0.494 0.000 1.348 277 R HN 0.054 nan 8.270 nan 0.000 0.600 278 S N -0.207 115.481 115.700 -0.021 0.000 2.387 278 S HA -0.242 4.228 4.470 0.000 0.000 0.230 278 S C 1.968 176.566 174.600 -0.004 0.000 1.035 278 S CA 1.841 60.050 58.200 0.015 0.000 1.014 278 S CB -0.221 63.000 63.200 0.035 0.000 0.836 278 S HN 0.409 nan 8.310 nan 0.000 0.466 279 S N 2.039 117.723 115.700 -0.027 0.000 2.474 279 S HA -0.037 4.433 4.470 0.000 0.000 0.235 279 S C 1.742 176.329 174.600 -0.021 0.000 0.997 279 S CA 0.852 59.038 58.200 -0.024 0.000 0.949 279 S CB -0.760 62.420 63.200 -0.034 0.000 0.766 279 S HN 0.815 nan 8.310 nan 0.000 0.517 280 S N 0.231 115.915 115.700 -0.026 0.000 2.556 280 S HA 0.284 4.755 4.470 0.000 0.000 0.216 280 S C 0.478 175.090 174.600 0.021 0.000 0.970 280 S CA 0.047 58.240 58.200 -0.011 0.000 0.912 280 S CB -0.553 62.629 63.200 -0.030 0.000 0.790 280 S HN 0.405 nan 8.310 nan 0.000 0.504 281 S N 3.061 118.778 115.700 0.028 0.000 3.405 281 S HA -0.062 4.408 4.470 0.000 0.000 0.373 281 S C -1.639 173.015 174.600 0.091 0.000 0.939 281 S CA 0.814 59.043 58.200 0.049 0.000 1.295 281 S CB -1.129 62.091 63.200 0.033 0.000 0.919 281 S HN 0.686 nan 8.310 nan 0.000 0.535 282 P HA 0.220 nan 4.420 nan 0.000 0.255 282 P C 0.286 177.776 177.300 0.316 0.000 1.248 282 P CA 0.096 63.316 63.100 0.199 0.000 0.807 282 P CB 0.270 32.078 31.700 0.178 0.000 1.150 283 L N -0.866 120.502 121.223 0.241 0.000 2.397 283 L HA 0.357 4.697 4.340 0.000 0.000 0.266 283 L C 2.038 178.973 176.870 0.109 0.000 1.040 283 L CA -1.087 53.894 54.840 0.234 0.000 0.800 283 L CB 0.599 42.770 42.059 0.187 0.000 1.324 283 L HN -0.264 nan 8.230 nan 0.000 0.469 284 L N -0.375 120.900 121.223 0.086 0.000 2.418 284 L HA 0.120 4.460 4.340 0.000 0.000 0.218 284 L C -0.331 176.419 176.870 -0.200 0.000 1.125 284 L CA 0.622 55.425 54.840 -0.062 0.000 0.835 284 L CB 0.023 42.133 42.059 0.086 0.000 0.953 284 L HN 0.259 nan 8.230 nan 0.000 0.454 285 F N -0.224 119.703 119.950 -0.038 0.000 2.546 285 F HA 0.292 4.819 4.527 0.000 0.000 0.320 285 F C 0.350 176.066 175.800 -0.141 0.000 1.076 285 F CA -1.760 56.180 58.000 -0.100 0.000 0.928 285 F CB 1.137 40.071 39.000 -0.109 0.000 1.189 285 F HN -0.096 nan 8.300 nan 0.000 0.465 286 D N 0.101 120.494 120.400 -0.013 0.000 2.507 286 D HA 0.275 4.915 4.640 0.000 0.000 0.280 286 D C 1.474 177.671 176.300 -0.171 0.000 1.219 286 D CA -0.464 53.494 54.000 -0.070 0.000 1.085 286 D CB -0.128 40.646 40.800 -0.045 0.000 1.134 286 D HN 0.583 nan 8.370 nan 0.000 0.583 287 G N -1.245 107.488 108.800 -0.111 0.000 2.501 287 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 287 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 287 G C 0.848 175.728 174.900 -0.034 0.000 1.114 287 G CA 0.280 45.317 45.100 -0.104 0.000 0.757 287 G HN 0.472 nan 8.290 nan 0.000 0.559 288 N N -0.364 118.342 118.700 0.010 0.000 2.214 288 N HA 0.087 4.827 4.740 0.000 0.000 0.214 288 N C -0.415 175.254 175.510 0.265 0.000 1.132 288 N CA -0.419 52.721 53.050 0.150 0.000 0.856 288 N CB 0.344 38.886 38.487 0.093 0.000 1.020 288 N HN 0.318 nan 8.380 nan 0.000 0.509 289 Y N -0.540 119.806 120.300 0.077 0.000 3.825 289 Y HA -0.269 4.281 4.550 0.000 0.000 0.221 289 Y C -0.169 175.866 175.900 0.224 0.000 1.195 289 Y CA 0.176 58.342 58.100 0.110 0.000 1.699 289 Y CB -2.453 36.007 38.460 0.001 0.000 1.531 289 Y HN 0.116 nan 8.280 nan 0.000 0.640 290 N N 0.468 119.313 118.700 0.242 0.000 2.370 290 N HA 0.407 5.147 4.740 0.000 0.000 0.303 290 N C -2.718 172.756 175.510 -0.060 0.000 1.103 290 N CA -2.135 51.006 53.050 0.152 0.000 0.848 290 N CB 1.501 40.018 38.487 0.049 0.000 1.235 290 N HN -0.212 nan 8.380 nan 0.000 0.496 291 P HA 0.061 nan 4.420 nan 0.000 0.264 291 P C -0.181 176.879 177.300 -0.401 0.000 1.193 291 P CA 0.334 62.934 63.100 -0.833 0.000 0.763 291 P CB 0.742 32.042 31.700 -0.666 0.000 0.810 292 K N 2.014 122.186 120.400 -0.380 0.000 2.179 292 K HA 0.478 4.798 4.320 0.000 0.000 0.238 292 K C 1.538 178.065 176.600 -0.122 0.000 1.033 292 K CA -0.543 55.635 56.287 -0.182 0.000 0.926 292 K CB 0.349 32.764 32.500 -0.141 0.000 1.151 292 K HN 0.265 nan 8.250 nan 0.000 0.492 293 A N 0.867 123.645 122.820 -0.070 0.000 1.908 293 A HA -0.201 4.119 4.320 0.000 0.000 0.218 293 A C 2.167 179.721 177.584 -0.049 0.000 1.181 293 A CA 2.258 54.268 52.037 -0.044 0.000 0.627 293 A CB -1.039 17.947 19.000 -0.023 0.000 0.818 293 A HN 0.764 nan 8.150 nan 0.000 0.445 294 A N -1.647 121.134 122.820 -0.064 0.000 1.972 294 A HA -0.132 4.188 4.320 0.000 0.000 0.219 294 A C 2.100 179.575 177.584 -0.182 0.000 1.169 294 A CA 1.669 53.651 52.037 -0.093 0.000 0.635 294 A CB -0.766 18.172 19.000 -0.102 0.000 0.810 294 A HN 0.743 nan 8.150 nan 0.000 0.446 295 Y N 1.441 121.558 120.300 -0.305 0.000 2.145 295 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 295 Y C 2.225 177.998 175.900 -0.212 0.000 1.145 295 Y CA 2.201 60.109 58.100 -0.320 0.000 1.148 295 Y CB -0.178 37.997 38.460 -0.475 0.000 0.981 295 Y HN 0.344 nan 8.280 nan 0.000 0.507 296 N N 0.412 119.100 118.700 -0.020 0.000 2.188 296 N HA -0.149 4.591 4.740 0.000 0.000 0.184 296 N C 1.983 177.434 175.510 -0.098 0.000 1.018 296 N CA 1.317 54.347 53.050 -0.033 0.000 0.858 296 N CB -0.757 37.735 38.487 0.008 0.000 0.989 296 N HN 0.509 nan 8.380 nan 0.000 0.426 297 A N 1.542 124.307 122.820 -0.092 0.000 1.902 297 A HA -0.079 4.241 4.320 0.000 0.000 0.217 297 A C 2.342 179.863 177.584 -0.105 0.000 1.181 297 A CA 0.928 52.922 52.037 -0.072 0.000 0.623 297 A CB -0.695 18.281 19.000 -0.040 0.000 0.818 297 A HN 0.195 nan 8.150 nan 0.000 0.443 298 I N -0.314 120.150 120.570 -0.178 0.000 2.179 298 I HA -0.305 3.865 4.170 0.000 0.000 0.242 298 I C 2.998 178.985 176.117 -0.217 0.000 1.088 298 I CA 1.108 62.280 61.300 -0.213 0.000 1.357 298 I CB -0.380 37.421 38.000 -0.330 0.000 1.051 298 I HN 0.378 nan 8.210 nan 0.000 0.409 299 A N 0.966 123.615 122.820 -0.284 0.000 1.908 299 A HA -0.247 4.073 4.320 0.000 0.000 0.218 299 A C 1.941 179.476 177.584 -0.082 0.000 1.181 299 A CA 2.256 54.175 52.037 -0.198 0.000 0.627 299 A CB -1.066 17.817 19.000 -0.196 0.000 0.818 299 A HN 0.541 nan 8.150 nan 0.000 0.445 300 N N -0.299 118.360 118.700 -0.068 0.000 2.494 300 N HA 0.149 4.889 4.740 0.000 0.000 0.182 300 N C 1.410 176.912 175.510 -0.014 0.000 1.076 300 N CA 0.546 53.580 53.050 -0.028 0.000 0.908 300 N CB -0.062 38.411 38.487 -0.023 0.000 0.967 300 N HN 0.511 nan 8.380 nan 0.000 0.449 301 A N 0.225 123.027 122.820 -0.030 0.000 2.178 301 A HA 0.200 4.520 4.320 0.000 0.000 0.211 301 A C 0.797 178.381 177.584 0.000 0.000 1.157 301 A CA 0.243 52.269 52.037 -0.018 0.000 0.780 301 A CB 0.167 19.145 19.000 -0.037 0.000 0.828 301 A HN 0.079 nan 8.150 nan 0.000 0.476 302 L N 0.000 121.240 121.223 0.029 0.000 2.949 302 L HA 0.000 4.340 4.340 0.000 0.000 0.249 302 L CA 0.000 54.930 54.840 0.150 0.000 0.813 302 L CB 0.000 42.147 42.059 0.147 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502