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 1yv9_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLDYQGYLID LDGTIYLGKE PIPAGKRFVE RLQEKDLPFL FVTNNTTKSP DATA SEQUENCE ETVAQRLANE FDIHVPASLV YTATLATIDY MKEANRGKKV FVIGEAGLID DATA SEQUENCE LILEAGFEWD ETNPDYVVVG LDTELSYEKV VLATLAIQKG ALFIGTNPDK DATA SEQUENCE NIPTERGLLP GAGSVVTFVE TATQTKPVYI GKPKAIIMER AIAHLGVEKE DATA SEQUENCE QVIMVGDNYE TDIQSGIQNG IDSLLVTSGF TPKSAVPTLP TPPTYVVDSL DATA SEQUENCE DEWTFEG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.656 174.600 0.093 0.000 1.055 2 S CA 0.000 58.298 58.200 0.163 0.000 1.107 2 S CB 0.000 63.322 63.200 0.204 0.000 0.593 3 L N 1.353 122.607 121.223 0.051 0.000 2.577 3 L HA 0.523 4.863 4.340 -0.001 0.000 0.225 3 L C 1.385 178.232 176.870 -0.037 0.000 1.053 3 L CA 1.330 56.175 54.840 0.008 0.000 0.866 3 L CB 0.026 42.081 42.059 -0.007 0.000 1.132 3 L HN 0.537 nan 8.230 nan 0.000 0.486 4 D N -0.932 119.423 120.400 -0.075 0.000 2.087 4 D HA -0.125 4.515 4.640 -0.001 0.000 0.210 4 D C -0.193 175.880 176.300 -0.378 0.000 0.973 4 D CA 1.794 55.636 54.000 -0.263 0.000 0.882 4 D CB -0.141 40.480 40.800 -0.298 0.000 1.019 4 D HN 0.176 nan 8.370 nan 0.000 0.450 5 Y N 0.373 120.772 120.300 0.166 0.000 2.326 5 Y HA 0.307 4.856 4.550 -0.001 0.000 0.337 5 Y C 0.985 176.983 175.900 0.163 0.000 1.023 5 Y CA -0.341 57.817 58.100 0.097 0.000 1.143 5 Y CB 1.468 39.901 38.460 -0.045 0.000 1.183 5 Y HN -0.019 nan 8.280 nan 0.000 0.485 6 Q N 2.029 121.962 119.800 0.222 0.000 2.317 6 Q HA 0.265 4.605 4.340 -0.001 0.000 0.220 6 Q C 0.426 176.556 176.000 0.217 0.000 0.873 6 Q CA -0.064 55.858 55.803 0.199 0.000 0.936 6 Q CB 1.256 30.060 28.738 0.110 0.000 1.105 6 Q HN 0.848 nan 8.270 nan 0.000 0.520 7 G N -0.171 108.737 108.800 0.180 0.000 2.719 7 G HA2 0.520 4.480 3.960 -0.001 0.000 0.298 7 G HA3 0.520 4.480 3.960 -0.001 0.000 0.298 7 G C -1.806 173.156 174.900 0.104 0.000 1.433 7 G CA -0.338 44.874 45.100 0.187 0.000 1.034 7 G HN -0.060 nan 8.290 nan 0.000 0.517 8 Y N 0.626 121.016 120.300 0.150 0.000 2.429 8 Y HA 0.676 5.226 4.550 -0.001 0.000 0.342 8 Y C -0.319 175.646 175.900 0.108 0.000 1.004 8 Y CA -1.119 57.060 58.100 0.133 0.000 1.075 8 Y CB 2.484 41.062 38.460 0.198 0.000 1.214 8 Y HN 0.347 nan 8.280 nan 0.000 0.455 9 L N 4.426 125.759 121.223 0.182 0.000 2.325 9 L HA 0.567 4.906 4.340 -0.001 0.000 0.281 9 L C -1.168 175.780 176.870 0.130 0.000 1.004 9 L CA -0.683 54.231 54.840 0.124 0.000 0.823 9 L CB 1.051 43.135 42.059 0.042 0.000 1.236 9 L HN 0.427 nan 8.230 nan 0.000 0.415 10 I N 2.316 122.994 120.570 0.180 0.000 2.569 10 I HA 0.434 4.603 4.170 -0.001 0.000 0.296 10 I C -0.117 176.123 176.117 0.205 0.000 1.028 10 I CA -0.629 60.778 61.300 0.178 0.000 1.082 10 I CB 1.833 39.986 38.000 0.255 0.000 1.264 10 I HN 0.427 nan 8.210 nan 0.000 0.429 11 D N 3.080 123.514 120.400 0.058 0.000 2.348 11 D HA 0.441 5.080 4.640 -0.001 0.000 0.249 11 D C 0.295 176.536 176.300 -0.098 0.000 1.110 11 D CA 0.017 54.014 54.000 -0.005 0.000 0.967 11 D CB 1.184 41.951 40.800 -0.056 0.000 1.139 11 D HN 0.412 nan 8.370 nan 0.000 0.466 12 L N 0.078 121.171 121.223 -0.215 0.000 2.864 12 L HA 0.216 4.556 4.340 -0.001 0.000 0.177 12 L C 0.411 176.853 176.870 -0.713 0.000 1.341 12 L CA -0.345 54.170 54.840 -0.541 0.000 0.892 12 L CB -0.311 41.450 42.059 -0.497 0.000 1.290 12 L HN 0.395 nan 8.230 nan 0.000 0.545 13 D N 0.007 120.122 120.400 -0.475 0.000 2.493 13 D HA 0.261 4.901 4.640 -0.001 0.000 0.240 13 D C 0.908 177.120 176.300 -0.147 0.000 1.142 13 D CA 1.536 55.373 54.000 -0.272 0.000 0.872 13 D CB 0.778 41.606 40.800 0.047 0.000 1.173 13 D HN 0.542 nan 8.370 nan 0.000 0.467 14 G N 2.271 110.972 108.800 -0.165 0.000 2.179 14 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.260 14 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.260 14 G C 0.984 175.799 174.900 -0.141 0.000 0.977 14 G CA 0.767 45.794 45.100 -0.122 0.000 0.641 14 G HN 0.593 nan 8.290 nan 0.000 0.533 15 T N -0.972 113.436 114.554 -0.243 0.000 3.250 15 T HA 0.310 4.660 4.350 -0.001 0.000 0.265 15 T C 1.906 176.433 174.700 -0.288 0.000 0.973 15 T CA 0.789 62.746 62.100 -0.238 0.000 1.040 15 T CB 0.081 68.818 68.868 -0.219 0.000 1.167 15 T HN 0.077 nan 8.240 nan 0.000 0.471 16 I N 0.877 121.181 120.570 -0.443 0.000 3.081 16 I HA 0.296 4.466 4.170 -0.001 0.000 0.274 16 I C 0.118 175.986 176.117 -0.414 0.000 1.178 16 I CA 0.618 61.664 61.300 -0.424 0.000 1.460 16 I CB -0.297 37.371 38.000 -0.553 0.000 1.137 16 I HN 0.370 nan 8.210 nan 0.000 0.443 17 Y N -0.618 119.461 120.300 -0.368 0.000 2.609 17 Y HA 0.712 5.261 4.550 -0.001 0.000 0.336 17 Y C -1.286 174.473 175.900 -0.235 0.000 1.129 17 Y CA -2.198 55.654 58.100 -0.413 0.000 1.040 17 Y CB 1.184 39.095 38.460 -0.914 0.000 1.310 17 Y HN -0.156 nan 8.280 nan 0.000 0.460 18 L N 3.441 124.724 121.223 0.099 0.000 2.366 18 L HA 0.762 5.102 4.340 -0.001 0.000 0.266 18 L C 0.551 177.480 176.870 0.099 0.000 1.010 18 L CA 1.086 55.957 54.840 0.051 0.000 0.879 18 L CB 0.761 42.800 42.059 -0.032 0.000 1.228 18 L HN 1.298 nan 8.230 nan 0.000 0.439 19 G N 3.881 112.763 108.800 0.136 0.000 2.543 19 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.286 19 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.286 19 G C 0.642 175.605 174.900 0.106 0.000 1.153 19 G CA 0.350 45.503 45.100 0.088 0.000 0.968 19 G HN 0.473 nan 8.290 nan 0.000 0.544 20 K N 2.497 122.954 120.400 0.096 0.000 2.367 20 K HA 0.191 4.511 4.320 -0.001 0.000 0.194 20 K C 1.087 177.803 176.600 0.194 0.000 1.027 20 K CA 1.065 57.420 56.287 0.114 0.000 1.075 20 K CB 0.348 32.856 32.500 0.013 0.000 0.845 20 K HN 0.878 nan 8.250 nan 0.000 0.529 21 E N 3.120 123.427 120.200 0.179 0.000 2.174 21 E HA 0.270 4.619 4.350 -0.001 0.000 0.282 21 E C -2.503 174.240 176.600 0.239 0.000 0.992 21 E CA -2.243 54.264 56.400 0.178 0.000 0.803 21 E CB 1.219 30.969 29.700 0.083 0.000 1.090 21 E HN -0.166 nan 8.360 nan 0.000 0.396 22 P HA 0.168 nan 4.420 nan 0.000 0.277 22 P C -0.305 177.045 177.300 0.083 0.000 1.240 22 P CA -0.513 62.717 63.100 0.217 0.000 0.798 22 P CB 0.950 32.886 31.700 0.393 0.000 0.979 23 I N 4.206 124.782 120.570 0.009 0.000 2.287 23 I HA 0.149 4.319 4.170 -0.001 0.000 0.290 23 I C -1.460 174.664 176.117 0.012 0.000 1.069 23 I CA -2.564 58.729 61.300 -0.013 0.000 1.237 23 I CB 0.489 38.446 38.000 -0.071 0.000 1.418 23 I HN 0.188 nan 8.210 nan 0.000 0.481 24 P HA -0.240 nan 4.420 nan 0.000 0.214 24 P C 1.656 178.987 177.300 0.050 0.000 1.172 24 P CA 2.058 65.186 63.100 0.048 0.000 0.925 24 P CB 0.363 32.089 31.700 0.043 0.000 0.793 25 A N -0.626 122.217 122.820 0.040 0.000 1.997 25 A HA -0.180 4.139 4.320 -0.001 0.000 0.221 25 A C 2.464 180.094 177.584 0.077 0.000 1.172 25 A CA 2.286 54.358 52.037 0.058 0.000 0.645 25 A CB -1.889 17.129 19.000 0.030 0.000 0.813 25 A HN 0.333 nan 8.150 nan 0.000 0.454 26 G N -0.415 108.397 108.800 0.020 0.000 2.433 26 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.216 26 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.216 26 G C 1.631 176.590 174.900 0.098 0.000 1.186 26 G CA 1.208 46.313 45.100 0.008 0.000 0.779 26 G HN 0.615 nan 8.290 nan 0.000 0.543 27 K N 0.368 120.811 120.400 0.073 0.000 2.009 27 K HA -0.098 4.221 4.320 -0.001 0.000 0.210 27 K C 2.692 179.354 176.600 0.103 0.000 1.049 27 K CA 1.104 57.444 56.287 0.088 0.000 0.929 27 K CB -0.217 32.335 32.500 0.087 0.000 0.714 27 K HN 0.179 nan 8.250 nan 0.000 0.440 28 R N -0.414 120.151 120.500 0.109 0.000 2.091 28 R HA -0.172 4.168 4.340 -0.001 0.000 0.238 28 R C 2.331 178.705 176.300 0.123 0.000 1.136 28 R CA 1.694 57.857 56.100 0.105 0.000 0.959 28 R CB -0.553 29.811 30.300 0.107 0.000 0.856 28 R HN 0.255 nan 8.270 nan 0.000 0.437 29 F N 1.280 121.244 119.950 0.024 0.000 2.091 29 F HA -0.274 4.252 4.527 -0.001 0.000 0.299 29 F C 2.194 177.971 175.800 -0.038 0.000 1.103 29 F CA 1.552 59.570 58.000 0.031 0.000 1.228 29 F CB -0.325 38.660 39.000 -0.025 0.000 0.984 29 F HN -0.266 nan 8.300 nan 0.000 0.477 30 V N 0.075 119.988 119.914 -0.001 0.000 2.295 30 V HA -0.301 3.819 4.120 -0.001 0.000 0.246 30 V C 2.223 178.204 176.094 -0.188 0.000 1.049 30 V CA 2.274 64.443 62.300 -0.219 0.000 1.024 30 V CB -0.760 31.026 31.823 -0.061 0.000 0.648 30 V HN 0.318 nan 8.190 nan 0.000 0.447 31 E N -0.214 119.951 120.200 -0.057 0.000 2.130 31 E HA -0.239 4.111 4.350 -0.001 0.000 0.196 31 E C 2.478 179.028 176.600 -0.084 0.000 0.998 31 E CA 1.324 57.709 56.400 -0.026 0.000 0.806 31 E CB -0.161 29.553 29.700 0.024 0.000 0.738 31 E HN 0.517 nan 8.360 nan 0.000 0.459 32 R N 0.035 120.458 120.500 -0.128 0.000 2.115 32 R HA -0.018 4.321 4.340 -0.001 0.000 0.226 32 R C 2.384 178.423 176.300 -0.435 0.000 1.100 32 R CA 0.608 56.601 56.100 -0.178 0.000 0.980 32 R CB -0.127 30.170 30.300 -0.005 0.000 0.875 32 R HN 0.189 nan 8.270 nan 0.000 0.445 33 L N 0.730 121.617 121.223 -0.560 0.000 2.141 33 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 33 L C 2.329 179.042 176.870 -0.261 0.000 1.094 33 L CA 1.396 55.852 54.840 -0.641 0.000 0.763 33 L CB -0.204 41.450 42.059 -0.675 0.000 0.908 33 L HN 0.252 nan 8.230 nan 0.000 0.437 34 Q N -0.253 119.471 119.800 -0.126 0.000 2.137 34 Q HA -0.196 4.144 4.340 -0.001 0.000 0.198 34 Q C 1.971 177.944 176.000 -0.045 0.000 0.960 34 Q CA 1.368 57.176 55.803 0.007 0.000 0.847 34 Q CB -0.054 28.730 28.738 0.077 0.000 0.915 34 Q HN 0.611 nan 8.270 nan 0.000 0.448 35 E N 1.442 121.592 120.200 -0.083 0.000 2.268 35 E HA -0.155 4.194 4.350 -0.001 0.000 0.195 35 E C 1.184 177.730 176.600 -0.091 0.000 0.995 35 E CA 0.881 57.240 56.400 -0.068 0.000 0.836 35 E CB -0.004 29.661 29.700 -0.058 0.000 0.763 35 E HN 0.160 nan 8.360 nan 0.000 0.491 36 K N 0.199 120.504 120.400 -0.158 0.000 2.374 36 K HA 0.030 4.350 4.320 -0.001 0.000 0.196 36 K C -0.442 176.089 176.600 -0.115 0.000 1.023 36 K CA 0.489 56.682 56.287 -0.156 0.000 1.103 36 K CB 0.532 32.871 32.500 -0.267 0.000 0.848 36 K HN 0.003 nan 8.250 nan 0.000 0.528 37 D N 0.573 120.920 120.400 -0.089 0.000 3.076 37 D HA -0.173 4.466 4.640 -0.001 0.000 0.218 37 D C -0.555 175.719 176.300 -0.042 0.000 1.156 37 D CA 0.869 54.840 54.000 -0.048 0.000 0.921 37 D CB -1.567 39.213 40.800 -0.034 0.000 1.113 37 D HN 0.247 nan 8.370 nan 0.000 0.418 38 L N 1.501 122.675 121.223 -0.082 0.000 2.361 38 L HA 0.266 4.605 4.340 -0.001 0.000 0.278 38 L C -1.478 175.435 176.870 0.070 0.000 1.113 38 L CA -1.415 53.410 54.840 -0.026 0.000 0.849 38 L CB 0.247 42.224 42.059 -0.137 0.000 1.155 38 L HN -0.195 nan 8.230 nan 0.000 0.452 39 P HA 0.136 nan 4.420 nan 0.000 0.268 39 P C -1.029 176.353 177.300 0.137 0.000 1.205 39 P CA 0.103 63.211 63.100 0.012 0.000 0.771 39 P CB 0.711 32.407 31.700 -0.007 0.000 0.858 40 F N 1.655 121.583 119.950 -0.037 0.000 2.686 40 F HA 0.753 5.279 4.527 -0.001 0.000 0.311 40 F C -2.262 173.457 175.800 -0.135 0.000 1.128 40 F CA -1.620 56.351 58.000 -0.049 0.000 0.946 40 F CB 1.147 40.076 39.000 -0.119 0.000 1.336 40 F HN 0.190 nan 8.300 nan 0.000 0.457 41 L N 2.430 123.702 121.223 0.081 0.000 2.505 41 L HA 0.634 4.973 4.340 -0.001 0.000 0.266 41 L C -1.901 175.026 176.870 0.095 0.000 0.954 41 L CA -0.638 54.190 54.840 -0.019 0.000 0.852 41 L CB 1.530 43.596 42.059 0.011 0.000 1.282 41 L HN 0.594 nan 8.230 nan 0.000 0.403 42 F N 4.769 124.871 119.950 0.253 0.000 2.456 42 F HA 0.539 5.065 4.527 -0.001 0.000 0.358 42 F C 0.429 176.312 175.800 0.139 0.000 1.095 42 F CA -0.266 57.844 58.000 0.184 0.000 1.216 42 F CB 1.432 40.533 39.000 0.170 0.000 1.125 42 F HN 0.293 nan 8.300 nan 0.000 0.549 43 V N 3.240 123.332 119.914 0.297 0.000 2.524 43 V HA 0.704 4.824 4.120 -0.001 0.000 0.297 43 V C -0.813 175.347 176.094 0.110 0.000 1.035 43 V CA -0.046 62.374 62.300 0.199 0.000 0.867 43 V CB 1.596 33.517 31.823 0.162 0.000 1.004 43 V HN 0.849 nan 8.190 nan 0.000 0.426 44 T N 3.738 118.335 114.554 0.072 0.000 2.893 44 T HA 0.467 4.817 4.350 -0.001 0.000 0.291 44 T C 0.386 175.085 174.700 -0.003 0.000 1.028 44 T CA -0.535 61.575 62.100 0.018 0.000 0.995 44 T CB 1.867 70.740 68.868 0.008 0.000 1.051 44 T HN 0.719 nan 8.240 nan 0.000 0.470 45 N N 2.650 121.338 118.700 -0.019 0.000 2.412 45 N HA 0.065 4.805 4.740 -0.001 0.000 0.184 45 N C 0.327 175.824 175.510 -0.021 0.000 1.101 45 N CA 0.039 53.072 53.050 -0.029 0.000 0.881 45 N CB -0.170 38.288 38.487 -0.048 0.000 0.969 45 N HN 0.557 nan 8.380 nan 0.000 0.459 46 N N 1.038 119.733 118.700 -0.008 0.000 2.468 46 N HA -0.036 4.704 4.740 -0.001 0.000 0.265 46 N C 0.665 176.170 175.510 -0.009 0.000 1.199 46 N CA 0.599 53.652 53.050 0.005 0.000 0.928 46 N CB 0.742 39.246 38.487 0.029 0.000 1.059 46 N HN 0.168 nan 8.380 nan 0.000 0.467 47 T N -1.673 112.875 114.554 -0.010 0.000 3.044 47 T HA -0.023 4.326 4.350 -0.001 0.000 0.260 47 T C 1.448 176.139 174.700 -0.014 0.000 1.019 47 T CA 0.275 62.360 62.100 -0.023 0.000 0.921 47 T CB -0.335 68.514 68.868 -0.030 0.000 1.053 47 T HN 0.483 nan 8.240 nan 0.000 0.533 48 T N -0.128 114.426 114.554 -0.000 0.000 3.163 48 T HA 0.225 4.574 4.350 -0.001 0.000 0.260 48 T C 0.380 175.081 174.700 0.001 0.000 1.156 48 T CA 0.081 62.183 62.100 0.003 0.000 1.072 48 T CB -0.422 68.453 68.868 0.011 0.000 0.937 48 T HN 0.452 nan 8.240 nan 0.000 0.528 49 K N 1.027 121.427 120.400 0.000 0.000 2.546 49 K HA 0.466 4.786 4.320 -0.001 0.000 0.264 49 K C -0.644 175.955 176.600 -0.002 0.000 0.937 49 K CA -0.730 55.558 56.287 0.002 0.000 0.833 49 K CB 2.199 34.706 32.500 0.012 0.000 1.378 49 K HN 0.181 nan 8.250 nan 0.000 0.432 50 S N 0.754 116.454 115.700 0.001 0.000 2.603 50 S HA 0.222 4.692 4.470 -0.001 0.000 0.268 50 S C -1.921 172.688 174.600 0.015 0.000 1.317 50 S CA -0.874 57.326 58.200 0.000 0.000 1.012 50 S CB 0.931 64.135 63.200 0.007 0.000 0.926 50 S HN 0.304 nan 8.310 nan 0.000 0.539 51 P HA -0.094 nan 4.420 nan 0.000 0.217 51 P C 0.904 178.244 177.300 0.065 0.000 1.148 51 P CA 1.296 64.424 63.100 0.047 0.000 0.828 51 P CB 0.012 31.739 31.700 0.046 0.000 0.783 52 E N -1.211 119.020 120.200 0.052 0.000 2.028 52 E HA -0.119 4.231 4.350 -0.001 0.000 0.191 52 E C 2.056 178.686 176.600 0.050 0.000 0.988 52 E CA 1.539 57.971 56.400 0.054 0.000 0.799 52 E CB -1.706 28.020 29.700 0.042 0.000 0.755 52 E HN 0.161 nan 8.360 nan 0.000 0.447 53 T N 0.728 115.303 114.554 0.036 0.000 2.684 53 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 53 T C 2.019 176.741 174.700 0.037 0.000 1.036 53 T CA 1.470 63.587 62.100 0.028 0.000 1.148 53 T CB -0.418 68.460 68.868 0.017 0.000 0.863 53 T HN -0.046 nan 8.240 nan 0.000 0.436 54 V N 1.766 121.708 119.914 0.047 0.000 2.255 54 V HA -0.207 3.912 4.120 -0.001 0.000 0.247 54 V C 2.907 179.050 176.094 0.081 0.000 1.051 54 V CA 1.840 64.177 62.300 0.062 0.000 1.018 54 V CB -1.319 30.545 31.823 0.069 0.000 0.641 54 V HN 0.547 nan 8.190 nan 0.000 0.445 55 A N -0.823 122.057 122.820 0.099 0.000 1.908 55 A HA -0.345 3.975 4.320 -0.001 0.000 0.218 55 A C 2.267 179.914 177.584 0.105 0.000 1.181 55 A CA 2.400 54.513 52.037 0.126 0.000 0.627 55 A CB -0.626 18.458 19.000 0.139 0.000 0.818 55 A HN 0.646 nan 8.150 nan 0.000 0.445 56 Q N -0.524 119.324 119.800 0.079 0.000 2.002 56 Q HA -0.264 4.076 4.340 -0.001 0.000 0.204 56 Q C 2.398 178.426 176.000 0.047 0.000 0.988 56 Q CA 2.007 57.847 55.803 0.062 0.000 0.843 56 Q CB -0.270 28.493 28.738 0.042 0.000 0.908 56 Q HN 0.669 nan 8.270 nan 0.000 0.420 57 R N -0.182 120.340 120.500 0.035 0.000 2.096 57 R HA -0.209 4.131 4.340 -0.001 0.000 0.240 57 R C 2.338 178.691 176.300 0.088 0.000 1.139 57 R CA 1.583 57.693 56.100 0.015 0.000 0.952 57 R CB -0.399 29.908 30.300 0.011 0.000 0.854 57 R HN 0.345 nan 8.270 nan 0.000 0.436 58 L N 0.530 121.843 121.223 0.150 0.000 2.042 58 L HA -0.129 4.211 4.340 -0.001 0.000 0.210 58 L C 2.322 179.254 176.870 0.105 0.000 1.076 58 L CA 2.206 57.173 54.840 0.213 0.000 0.749 58 L CB -0.807 41.332 42.059 0.134 0.000 0.893 58 L HN 0.343 nan 8.230 nan 0.000 0.432 59 A N -0.946 121.889 122.820 0.025 0.000 1.878 59 A HA -0.116 4.204 4.320 -0.001 0.000 0.213 59 A C 1.909 179.464 177.584 -0.049 0.000 1.192 59 A CA 1.491 53.461 52.037 -0.112 0.000 0.619 59 A CB -0.594 18.457 19.000 0.086 0.000 0.837 59 A HN 0.574 nan 8.150 nan 0.000 0.446 60 N N -1.016 117.689 118.700 0.007 0.000 2.336 60 N HA 0.074 4.813 4.740 -0.001 0.000 0.189 60 N C 1.166 176.618 175.510 -0.096 0.000 1.113 60 N CA 0.630 53.676 53.050 -0.007 0.000 0.858 60 N CB 0.390 38.879 38.487 0.004 0.000 0.970 60 N HN 0.664 nan 8.380 nan 0.000 0.471 61 E N -0.967 119.124 120.200 -0.183 0.000 2.536 61 E HA 0.145 4.494 4.350 -0.001 0.000 0.220 61 E C -0.203 176.002 176.600 -0.658 0.000 0.876 61 E CA 0.158 56.292 56.400 -0.443 0.000 1.190 61 E CB 0.452 29.776 29.700 -0.627 0.000 1.191 61 E HN 0.195 nan 8.360 nan 0.000 0.557 62 F N 0.525 120.435 119.950 -0.067 0.000 2.856 62 F HA 0.220 4.746 4.527 -0.001 0.000 0.338 62 F C -0.081 175.687 175.800 -0.054 0.000 1.100 62 F CA -0.264 57.709 58.000 -0.045 0.000 1.150 62 F CB 0.959 39.946 39.000 -0.021 0.000 1.101 62 F HN -0.173 nan 8.300 nan 0.000 0.548 63 D N 2.029 122.443 120.400 0.024 0.000 2.705 63 D HA -0.221 4.419 4.640 -0.001 0.000 0.240 63 D C -0.599 175.600 176.300 -0.168 0.000 1.137 63 D CA 0.641 54.597 54.000 -0.074 0.000 0.677 63 D CB -1.095 39.742 40.800 0.062 0.000 1.049 63 D HN 0.332 nan 8.370 nan 0.000 0.427 64 I N 2.223 122.619 120.570 -0.290 0.000 2.503 64 I HA 0.152 4.321 4.170 -0.001 0.000 0.282 64 I C -0.119 175.860 176.117 -0.230 0.000 1.059 64 I CA -0.772 60.450 61.300 -0.130 0.000 1.081 64 I CB 1.507 39.551 38.000 0.073 0.000 1.210 64 I HN 0.025 nan 8.210 nan 0.000 0.450 65 H N 6.025 125.205 119.070 0.182 0.000 2.594 65 H HA 0.619 5.174 4.556 -0.001 0.000 0.304 65 H C -0.626 174.825 175.328 0.205 0.000 1.068 65 H CA -0.490 55.657 56.048 0.166 0.000 1.308 65 H CB 2.051 31.883 29.762 0.118 0.000 1.409 65 H HN 0.211 nan 8.280 nan 0.000 0.460 66 V N 5.320 125.408 119.914 0.289 0.000 3.048 66 V HA 0.205 4.325 4.120 -0.001 0.000 0.303 66 V C -2.109 174.103 176.094 0.196 0.000 1.214 66 V CA -1.502 60.958 62.300 0.266 0.000 0.984 66 V CB 2.981 35.043 31.823 0.398 0.000 1.054 66 V HN 0.679 nan 8.190 nan 0.000 0.430 67 P HA 0.238 nan 4.420 nan 0.000 0.271 67 P C 0.563 177.938 177.300 0.124 0.000 1.218 67 P CA -0.065 63.098 63.100 0.104 0.000 0.780 67 P CB 1.341 33.077 31.700 0.060 0.000 0.901 68 A N 2.694 125.583 122.820 0.114 0.000 2.024 68 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 68 A C 2.112 179.772 177.584 0.127 0.000 1.164 68 A CA 2.066 54.176 52.037 0.121 0.000 0.643 68 A CB -1.532 17.524 19.000 0.093 0.000 0.806 68 A HN 0.683 nan 8.150 nan 0.000 0.451 69 S N -0.515 115.251 115.700 0.110 0.000 2.500 69 S HA 0.038 4.508 4.470 -0.001 0.000 0.239 69 S C 1.182 175.863 174.600 0.135 0.000 0.989 69 S CA 1.012 59.288 58.200 0.126 0.000 0.951 69 S CB -0.458 62.798 63.200 0.093 0.000 0.759 69 S HN 0.473 nan 8.310 nan 0.000 0.523 70 L N 1.575 122.864 121.223 0.111 0.000 2.685 70 L HA 0.354 4.694 4.340 -0.001 0.000 0.233 70 L C -0.606 176.406 176.870 0.236 0.000 1.173 70 L CA -0.194 54.686 54.840 0.068 0.000 0.961 70 L CB 0.562 42.561 42.059 -0.100 0.000 1.217 70 L HN 0.173 nan 8.230 nan 0.000 0.478 71 V N -0.177 119.895 119.914 0.263 0.000 2.325 71 V HA 0.215 4.335 4.120 -0.001 0.000 0.280 71 V C -0.899 175.318 176.094 0.204 0.000 1.016 71 V CA -0.605 61.875 62.300 0.300 0.000 0.818 71 V CB 1.254 33.217 31.823 0.233 0.000 1.019 71 V HN 0.043 nan 8.190 nan 0.000 0.434 72 Y N 3.479 123.829 120.300 0.083 0.000 2.326 72 Y HA 0.575 5.124 4.550 -0.001 0.000 0.337 72 Y C 0.711 176.614 175.900 0.005 0.000 1.023 72 Y CA 0.201 58.291 58.100 -0.017 0.000 1.143 72 Y CB 1.481 39.879 38.460 -0.103 0.000 1.183 72 Y HN 0.594 nan 8.280 nan 0.000 0.485 73 T N 4.686 118.942 114.554 -0.497 0.000 2.940 73 T HA 0.471 4.820 4.350 -0.001 0.000 0.288 73 T C 0.979 175.468 174.700 -0.352 0.000 1.033 73 T CA -0.011 61.910 62.100 -0.298 0.000 1.033 73 T CB 1.671 70.413 68.868 -0.210 0.000 1.079 73 T HN 0.789 nan 8.240 nan 0.000 0.496 74 A N 1.569 124.295 122.820 -0.157 0.000 1.940 74 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 74 A C 2.285 179.786 177.584 -0.137 0.000 1.176 74 A CA 2.229 54.203 52.037 -0.105 0.000 0.631 74 A CB -1.299 17.667 19.000 -0.057 0.000 0.814 74 A HN 0.840 nan 8.150 nan 0.000 0.446 75 T N 0.506 114.970 114.554 -0.151 0.000 2.622 75 T HA -0.168 4.182 4.350 -0.001 0.000 0.266 75 T C 1.738 176.338 174.700 -0.168 0.000 1.047 75 T CA 1.651 63.669 62.100 -0.136 0.000 1.159 75 T CB -0.436 68.363 68.868 -0.114 0.000 0.863 75 T HN 0.221 nan 8.240 nan 0.000 0.422 76 L N 1.373 122.428 121.223 -0.279 0.000 2.013 76 L HA -0.099 4.240 4.340 -0.001 0.000 0.212 76 L C 2.866 179.640 176.870 -0.160 0.000 1.073 76 L CA 1.881 56.540 54.840 -0.302 0.000 0.753 76 L CB -1.434 40.215 42.059 -0.683 0.000 0.890 76 L HN 0.308 nan 8.230 nan 0.000 0.432 77 A N -1.964 120.743 122.820 -0.188 0.000 1.972 77 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 77 A C 2.357 179.984 177.584 0.072 0.000 1.169 77 A CA 2.182 54.283 52.037 0.107 0.000 0.635 77 A CB -0.859 18.244 19.000 0.172 0.000 0.810 77 A HN 0.464 nan 8.150 nan 0.000 0.446 78 T N 0.418 114.962 114.554 -0.017 0.000 2.770 78 T HA -0.105 4.244 4.350 -0.001 0.000 0.263 78 T C 1.877 176.556 174.700 -0.036 0.000 1.039 78 T CA 1.582 63.666 62.100 -0.028 0.000 1.142 78 T CB -0.445 68.367 68.868 -0.094 0.000 0.868 78 T HN 0.709 nan 8.240 nan 0.000 0.435 79 I N 1.351 121.875 120.570 -0.077 0.000 2.394 79 I HA -0.059 4.111 4.170 -0.001 0.000 0.251 79 I C 1.923 178.067 176.117 0.044 0.000 1.136 79 I CA 1.721 62.966 61.300 -0.091 0.000 1.425 79 I CB -0.543 37.442 38.000 -0.024 0.000 1.079 79 I HN 0.080 nan 8.210 nan 0.000 0.425 80 D N -0.301 120.154 120.400 0.092 0.000 2.097 80 D HA -0.324 4.315 4.640 -0.001 0.000 0.195 80 D C 2.166 178.537 176.300 0.118 0.000 0.989 80 D CA 1.702 55.781 54.000 0.132 0.000 0.827 80 D CB -0.408 40.504 40.800 0.185 0.000 0.966 80 D HN 0.549 nan 8.370 nan 0.000 0.456 81 Y N 0.514 120.828 120.300 0.022 0.000 2.181 81 Y HA -0.156 4.394 4.550 -0.001 0.000 0.288 81 Y C 2.154 178.057 175.900 0.005 0.000 1.146 81 Y CA 1.670 59.781 58.100 0.019 0.000 1.164 81 Y CB -0.257 38.204 38.460 0.001 0.000 0.982 81 Y HN 0.005 nan 8.280 nan 0.000 0.515 82 M N 0.121 119.669 119.600 -0.086 0.000 2.080 82 M HA -0.260 4.219 4.480 -0.001 0.000 0.260 82 M C 2.128 178.379 176.300 -0.082 0.000 1.068 82 M CA 2.067 57.168 55.300 -0.332 0.000 1.109 82 M CB -0.329 31.871 32.600 -0.667 0.000 1.342 82 M HN 0.146 nan 8.290 nan 0.000 0.405 83 K N -0.040 120.401 120.400 0.070 0.000 2.025 83 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 83 K C 1.966 178.575 176.600 0.015 0.000 1.049 83 K CA 1.344 57.688 56.287 0.096 0.000 0.933 83 K CB -0.229 32.335 32.500 0.107 0.000 0.714 83 K HN 0.357 nan 8.250 nan 0.000 0.438 84 E N 0.627 120.802 120.200 -0.043 0.000 2.085 84 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 84 E C 1.894 178.421 176.600 -0.121 0.000 0.994 84 E CA 1.082 57.438 56.400 -0.072 0.000 0.801 84 E CB -0.033 29.621 29.700 -0.077 0.000 0.743 84 E HN 0.335 nan 8.360 nan 0.000 0.453 85 A N 1.366 124.039 122.820 -0.244 0.000 2.019 85 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 85 A C 1.186 178.776 177.584 0.010 0.000 1.164 85 A CA 1.257 53.187 52.037 -0.178 0.000 0.644 85 A CB -0.529 18.344 19.000 -0.212 0.000 0.805 85 A HN 0.551 nan 8.150 nan 0.000 0.449 86 N N -1.257 117.489 118.700 0.078 0.000 2.725 86 N HA -0.183 4.557 4.740 -0.001 0.000 0.251 86 N C 0.094 175.670 175.510 0.110 0.000 1.031 86 N CA 1.133 54.242 53.050 0.098 0.000 0.720 86 N CB -1.123 37.384 38.487 0.033 0.000 0.930 86 N HN 0.711 nan 8.380 nan 0.000 0.543 87 R N -0.679 119.942 120.500 0.202 0.000 2.596 87 R HA 0.614 4.953 4.340 -0.001 0.000 0.216 87 R C 1.558 177.920 176.300 0.103 0.000 1.348 87 R CA -0.320 55.791 56.100 0.019 0.000 1.009 87 R CB -0.325 29.792 30.300 -0.305 0.000 1.947 87 R HN 0.233 nan 8.270 nan 0.000 0.526 88 G N 0.361 109.172 108.800 0.020 0.000 2.593 88 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.279 88 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.279 88 G C 0.155 175.206 174.900 0.252 0.000 1.329 88 G CA 0.021 45.178 45.100 0.094 0.000 1.036 88 G HN 0.398 nan 8.290 nan 0.000 0.555 89 K N -0.985 119.512 120.400 0.162 0.000 2.355 89 K HA 0.105 4.425 4.320 -0.001 0.000 0.198 89 K C 0.144 176.906 176.600 0.269 0.000 1.039 89 K CA -0.138 56.226 56.287 0.129 0.000 1.075 89 K CB 0.305 32.779 32.500 -0.044 0.000 0.870 89 K HN 0.139 nan 8.250 nan 0.000 0.540 90 K N 1.046 121.586 120.400 0.232 0.000 2.298 90 K HA 0.224 4.543 4.320 -0.001 0.000 0.280 90 K C -0.611 176.152 176.600 0.272 0.000 1.032 90 K CA -0.060 56.346 56.287 0.199 0.000 0.958 90 K CB 1.664 34.223 32.500 0.098 0.000 0.978 90 K HN -0.200 nan 8.250 nan 0.000 0.472 91 V N 3.895 123.924 119.914 0.192 0.000 3.087 91 V HA 0.630 4.750 4.120 -0.001 0.000 0.306 91 V C -2.007 174.032 176.094 -0.090 0.000 1.187 91 V CA -0.900 61.478 62.300 0.131 0.000 0.999 91 V CB 1.675 33.570 31.823 0.120 0.000 1.049 91 V HN 0.641 nan 8.190 nan 0.000 0.431 92 F N 5.416 125.192 119.950 -0.291 0.000 2.529 92 F HA 0.859 5.386 4.527 -0.000 0.000 0.320 92 F C -0.977 174.627 175.800 -0.326 0.000 1.118 92 F CA -0.483 57.167 58.000 -0.585 0.000 0.915 92 F CB 1.973 40.697 39.000 -0.460 0.000 1.161 92 F HN 0.362 nan 8.300 nan 0.000 0.445 93 V N 6.691 125.890 119.914 -1.192 0.000 2.876 93 V HA 0.518 4.637 4.120 -0.001 0.000 0.312 93 V C -0.501 175.262 176.094 -0.552 0.000 1.085 93 V CA -0.878 61.082 62.300 -0.566 0.000 0.945 93 V CB 2.231 33.974 31.823 -0.134 0.000 1.017 93 V HN 0.647 nan 8.190 nan 0.000 0.428 94 I N 2.791 123.202 120.570 -0.266 0.000 2.411 94 I HA 0.807 4.976 4.170 -0.001 0.000 0.284 94 I C 0.499 176.598 176.117 -0.029 0.000 1.012 94 I CA 0.100 61.330 61.300 -0.117 0.000 1.119 94 I CB 1.474 39.455 38.000 -0.032 0.000 1.261 94 I HN 0.922 nan 8.210 nan 0.000 0.448 95 G N 5.350 114.148 108.800 -0.004 0.000 2.323 95 G HA2 0.164 4.123 3.960 -0.001 0.000 0.291 95 G HA3 0.164 4.123 3.960 -0.001 0.000 0.291 95 G C -1.496 173.409 174.900 0.009 0.000 1.278 95 G CA -0.706 44.399 45.100 0.009 0.000 0.860 95 G HN 0.325 nan 8.290 nan 0.000 0.504 96 E N 0.012 120.215 120.200 0.005 0.000 2.374 96 E HA 0.516 4.865 4.350 -0.001 0.000 0.260 96 E C 1.627 178.220 176.600 -0.011 0.000 1.101 96 E CA 0.135 56.535 56.400 0.000 0.000 0.907 96 E CB 1.397 31.099 29.700 0.003 0.000 1.014 96 E HN 0.777 nan 8.360 nan 0.000 0.427 97 A N 2.728 125.536 122.820 -0.019 0.000 1.881 97 A HA -0.273 4.046 4.320 -0.001 0.000 0.219 97 A C 2.107 179.677 177.584 -0.023 0.000 1.215 97 A CA 2.840 54.859 52.037 -0.031 0.000 0.648 97 A CB -1.549 17.432 19.000 -0.032 0.000 0.832 97 A HN 0.752 nan 8.150 nan 0.000 0.455 98 G N -0.425 108.365 108.800 -0.017 0.000 2.624 98 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.221 98 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.221 98 G C 1.522 176.411 174.900 -0.019 0.000 1.169 98 G CA 1.675 46.766 45.100 -0.015 0.000 0.771 98 G HN 0.669 nan 8.290 nan 0.000 0.598 99 L N 0.820 122.031 121.223 -0.021 0.000 1.994 99 L HA 0.051 4.390 4.340 -0.001 0.000 0.208 99 L C 2.808 179.665 176.870 -0.022 0.000 1.071 99 L CA 1.467 56.290 54.840 -0.029 0.000 0.745 99 L CB -0.473 41.569 42.059 -0.028 0.000 0.892 99 L HN 0.341 nan 8.230 nan 0.000 0.431 100 I N -0.313 120.253 120.570 -0.006 0.000 2.163 100 I HA -0.302 3.867 4.170 -0.001 0.000 0.243 100 I C 2.140 178.269 176.117 0.020 0.000 1.085 100 I CA 1.478 62.793 61.300 0.024 0.000 1.347 100 I CB -0.721 37.286 38.000 0.013 0.000 1.044 100 I HN 0.341 nan 8.210 nan 0.000 0.408 101 D N 1.082 121.478 120.400 -0.006 0.000 2.087 101 D HA -0.162 4.478 4.640 -0.001 0.000 0.192 101 D C 2.391 178.702 176.300 0.019 0.000 0.993 101 D CA 1.324 55.324 54.000 -0.001 0.000 0.828 101 D CB -0.380 40.412 40.800 -0.013 0.000 0.968 101 D HN 0.299 nan 8.370 nan 0.000 0.448 102 L N 0.722 121.950 121.223 0.007 0.000 2.079 102 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 102 L C 2.642 179.533 176.870 0.034 0.000 1.081 102 L CA 0.793 55.641 54.840 0.014 0.000 0.752 102 L CB -0.409 41.644 42.059 -0.010 0.000 0.896 102 L HN 0.053 nan 8.230 nan 0.000 0.433 103 I N -0.330 120.244 120.570 0.006 0.000 2.252 103 I HA -0.308 3.862 4.170 -0.001 0.000 0.245 103 I C 2.437 178.644 176.117 0.150 0.000 1.102 103 I CA 1.287 62.574 61.300 -0.021 0.000 1.385 103 I CB -0.149 37.768 38.000 -0.138 0.000 1.064 103 I HN 0.234 nan 8.210 nan 0.000 0.414 104 L N 0.117 121.426 121.223 0.143 0.000 2.156 104 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 104 L C 2.313 179.274 176.870 0.152 0.000 1.095 104 L CA 1.146 56.100 54.840 0.190 0.000 0.770 104 L CB -0.484 41.664 42.059 0.148 0.000 0.914 104 L HN 0.240 nan 8.230 nan 0.000 0.439 105 E N 0.294 120.557 120.200 0.105 0.000 2.265 105 E HA -0.111 4.238 4.350 -0.001 0.000 0.196 105 E C 1.467 178.127 176.600 0.100 0.000 0.996 105 E CA 0.548 56.996 56.400 0.080 0.000 0.832 105 E CB 0.074 29.805 29.700 0.053 0.000 0.756 105 E HN 0.500 nan 8.360 nan 0.000 0.491 106 A N 0.426 123.344 122.820 0.163 0.000 3.037 106 A HA 0.314 4.633 4.320 -0.001 0.000 0.177 106 A C 1.552 179.209 177.584 0.123 0.000 2.075 106 A CA 0.484 52.633 52.037 0.187 0.000 0.991 106 A CB -0.529 18.692 19.000 0.368 0.000 1.893 106 A HN 0.254 nan 8.150 nan 0.000 0.828 107 G N -1.553 107.247 108.800 -0.000 0.000 3.690 107 G HA2 0.470 4.429 3.960 -0.001 0.000 0.283 107 G HA3 0.470 4.429 3.960 -0.001 0.000 0.283 107 G C -0.289 174.417 174.900 -0.324 0.000 1.057 107 G CA -0.307 44.682 45.100 -0.185 0.000 0.821 107 G HN 0.216 nan 8.290 nan 0.000 0.526 108 F N 0.425 120.401 119.950 0.044 0.000 2.380 108 F HA 0.573 5.100 4.527 -0.001 0.000 0.321 108 F C 0.604 176.464 175.800 0.099 0.000 1.103 108 F CA -0.886 57.154 58.000 0.066 0.000 1.067 108 F CB 1.270 40.300 39.000 0.051 0.000 1.265 108 F HN -0.055 nan 8.300 nan 0.000 0.517 109 E N 0.653 121.028 120.200 0.291 0.000 2.210 109 E HA 0.075 4.425 4.350 -0.001 0.000 0.266 109 E C -1.371 175.405 176.600 0.293 0.000 0.883 109 E CA -0.782 55.767 56.400 0.247 0.000 0.761 109 E CB 1.491 31.287 29.700 0.160 0.000 1.156 109 E HN 0.544 nan 8.360 nan 0.000 0.412 110 W N 4.718 126.092 121.300 0.123 0.000 2.489 110 W HA 0.058 4.718 4.660 -0.001 0.000 0.327 110 W C -0.784 175.817 176.519 0.138 0.000 1.436 110 W CA 0.759 58.181 57.345 0.127 0.000 1.315 110 W CB 0.562 30.080 29.460 0.097 0.000 1.373 110 W HN 0.504 nan 8.180 nan 0.000 0.557 111 D N 4.962 125.213 120.400 -0.248 0.000 2.479 111 D HA 0.117 4.756 4.640 -0.001 0.000 0.246 111 D C 0.252 176.389 176.300 -0.271 0.000 1.336 111 D CA -0.245 53.665 54.000 -0.151 0.000 0.967 111 D CB 1.106 41.887 40.800 -0.032 0.000 1.275 111 D HN 0.513 nan 8.370 nan 0.000 0.577 112 E N 1.050 121.095 120.200 -0.258 0.000 2.385 112 E HA 0.003 4.352 4.350 -0.001 0.000 0.194 112 E C 1.024 177.399 176.600 -0.375 0.000 1.013 112 E CA 0.599 56.762 56.400 -0.395 0.000 0.866 112 E CB 0.636 30.213 29.700 -0.205 0.000 0.832 112 E HN 0.401 nan 8.360 nan 0.000 0.500 113 T N 1.400 115.830 114.554 -0.207 0.000 2.814 113 T HA -0.033 4.317 4.350 -0.001 0.000 0.254 113 T C 0.745 175.348 174.700 -0.160 0.000 1.037 113 T CA 0.897 62.896 62.100 -0.168 0.000 1.143 113 T CB 0.081 68.892 68.868 -0.094 0.000 0.866 113 T HN 0.182 nan 8.240 nan 0.000 0.431 114 N N 1.067 119.693 118.700 -0.123 0.000 2.732 114 N HA 0.212 4.952 4.740 -0.001 0.000 0.235 114 N C -3.529 171.937 175.510 -0.074 0.000 1.466 114 N CA -1.229 51.761 53.050 -0.100 0.000 0.751 114 N CB 1.220 39.662 38.487 -0.075 0.000 1.317 114 N HN 0.220 nan 8.380 nan 0.000 0.525 115 P HA 0.348 nan 4.420 nan 0.000 0.278 115 P C -0.230 177.056 177.300 -0.023 0.000 1.258 115 P CA -0.095 62.993 63.100 -0.020 0.000 0.811 115 P CB 1.963 33.659 31.700 -0.005 0.000 1.063 116 D N -0.517 119.885 120.400 0.004 0.000 2.249 116 D HA -0.001 4.639 4.640 -0.001 0.000 0.205 116 D C 0.067 176.186 176.300 -0.302 0.000 0.962 116 D CA 1.644 55.549 54.000 -0.158 0.000 0.860 116 D CB 0.006 40.699 40.800 -0.179 0.000 0.955 116 D HN 0.426 nan 8.370 nan 0.000 0.505 117 Y N -0.587 119.748 120.300 0.058 0.000 2.512 117 Y HA 0.443 4.992 4.550 -0.001 0.000 0.348 117 Y C -0.284 175.642 175.900 0.044 0.000 0.990 117 Y CA -1.031 57.104 58.100 0.059 0.000 1.033 117 Y CB 2.407 40.898 38.460 0.051 0.000 1.259 117 Y HN -0.433 nan 8.280 nan 0.000 0.461 118 V N 3.737 123.791 119.914 0.233 0.000 2.357 118 V HA 0.340 4.460 4.120 -0.001 0.000 0.281 118 V C -0.865 175.336 176.094 0.177 0.000 1.015 118 V CA -0.775 61.634 62.300 0.182 0.000 0.827 118 V CB 1.324 33.233 31.823 0.144 0.000 1.018 118 V HN 0.574 nan 8.190 nan 0.000 0.432 119 V N 6.194 126.143 119.914 0.057 0.000 2.406 119 V HA 0.421 4.541 4.120 -0.001 0.000 0.272 119 V C 0.014 176.117 176.094 0.015 0.000 1.043 119 V CA -0.377 61.936 62.300 0.021 0.000 0.915 119 V CB 1.786 33.567 31.823 -0.070 0.000 0.988 119 V HN 0.538 nan 8.190 nan 0.000 0.466 120 V N 4.966 124.928 119.914 0.081 0.000 2.384 120 V HA 0.846 4.965 4.120 -0.001 0.000 0.287 120 V C 0.628 176.756 176.094 0.056 0.000 1.020 120 V CA 0.140 62.496 62.300 0.094 0.000 0.850 120 V CB 1.295 33.264 31.823 0.243 0.000 0.987 120 V HN 0.984 nan 8.190 nan 0.000 0.436 121 G N 3.238 112.063 108.800 0.041 0.000 3.251 121 G HA2 0.634 4.593 3.960 -0.001 0.000 0.248 121 G HA3 0.634 4.593 3.960 -0.001 0.000 0.248 121 G C -1.323 173.611 174.900 0.057 0.000 1.320 121 G CA -0.860 44.264 45.100 0.039 0.000 0.982 121 G HN 0.590 nan 8.290 nan 0.000 0.575 122 L N 0.548 121.800 121.223 0.048 0.000 2.290 122 L HA 0.661 5.001 4.340 -0.001 0.000 0.284 122 L C -1.170 175.729 176.870 0.048 0.000 1.078 122 L CA -0.581 54.293 54.840 0.056 0.000 0.815 122 L CB 1.338 43.426 42.059 0.048 0.000 1.162 122 L HN 0.383 nan 8.230 nan 0.000 0.435 123 D N 2.085 122.521 120.400 0.061 0.000 2.505 123 D HA 0.231 4.871 4.640 -0.001 0.000 0.250 123 D C 0.807 177.143 176.300 0.060 0.000 1.164 123 D CA 0.134 54.166 54.000 0.054 0.000 0.870 123 D CB 1.663 42.499 40.800 0.060 0.000 1.160 123 D HN 0.708 nan 8.370 nan 0.000 0.549 124 T N 0.588 115.171 114.554 0.047 0.000 3.113 124 T HA -0.006 4.344 4.350 -0.001 0.000 0.263 124 T C 0.569 175.298 174.700 0.048 0.000 1.143 124 T CA 0.581 62.709 62.100 0.045 0.000 1.090 124 T CB 0.095 68.984 68.868 0.035 0.000 0.922 124 T HN 0.257 nan 8.240 nan 0.000 0.521 125 E N 0.743 120.974 120.200 0.052 0.000 2.685 125 E HA 0.337 4.687 4.350 -0.001 0.000 0.208 125 E C -0.001 176.644 176.600 0.075 0.000 0.996 125 E CA -0.494 55.940 56.400 0.055 0.000 1.054 125 E CB 0.229 29.955 29.700 0.044 0.000 1.075 125 E HN 0.430 nan 8.360 nan 0.000 0.460 126 L N 2.198 123.474 121.223 0.089 0.000 2.506 126 L HA 0.019 4.358 4.340 -0.001 0.000 0.281 126 L C 0.262 177.214 176.870 0.136 0.000 1.228 126 L CA 0.500 55.412 54.840 0.119 0.000 0.850 126 L CB 0.532 42.678 42.059 0.144 0.000 1.110 126 L HN 0.092 nan 8.230 nan 0.000 0.496 127 S N 2.652 118.447 115.700 0.157 0.000 2.627 127 S HA 0.297 4.767 4.470 -0.001 0.000 0.283 127 S C 0.438 175.175 174.600 0.228 0.000 1.127 127 S CA -0.491 57.816 58.200 0.179 0.000 0.863 127 S CB 0.571 63.860 63.200 0.147 0.000 1.121 127 S HN 0.646 nan 8.310 nan 0.000 0.479 128 Y N 1.205 121.585 120.300 0.133 0.000 2.181 128 Y HA -0.053 4.496 4.550 -0.001 0.000 0.288 128 Y C 2.367 178.317 175.900 0.082 0.000 1.146 128 Y CA 2.534 60.719 58.100 0.143 0.000 1.164 128 Y CB -0.362 38.170 38.460 0.119 0.000 0.982 128 Y HN 0.945 nan 8.280 nan 0.000 0.515 129 E N 0.736 120.987 120.200 0.085 0.000 2.070 129 E HA -0.230 4.119 4.350 -0.001 0.000 0.197 129 E C 2.053 178.615 176.600 -0.063 0.000 1.004 129 E CA 2.107 58.498 56.400 -0.014 0.000 0.805 129 E CB -0.248 29.498 29.700 0.078 0.000 0.744 129 E HN 0.478 nan 8.360 nan 0.000 0.451 130 K N -0.250 120.172 120.400 0.037 0.000 2.020 130 K HA -0.159 4.160 4.320 -0.001 0.000 0.212 130 K C 2.195 178.798 176.600 0.005 0.000 1.050 130 K CA 1.940 58.293 56.287 0.110 0.000 0.929 130 K CB -0.494 32.102 32.500 0.161 0.000 0.714 130 K HN 0.304 nan 8.250 nan 0.000 0.443 131 V N -1.585 118.248 119.914 -0.134 0.000 2.913 131 V HA -0.128 3.991 4.120 -0.001 0.000 0.260 131 V C 1.927 177.779 176.094 -0.404 0.000 1.098 131 V CA 1.183 63.291 62.300 -0.320 0.000 1.121 131 V CB -0.426 31.028 31.823 -0.615 0.000 0.714 131 V HN 0.003 nan 8.190 nan 0.000 0.487 132 V N 0.468 120.132 119.914 -0.416 0.000 2.270 132 V HA -0.172 3.947 4.120 -0.001 0.000 0.245 132 V C 2.638 178.538 176.094 -0.323 0.000 1.043 132 V CA 2.380 64.439 62.300 -0.402 0.000 1.014 132 V CB -0.551 31.039 31.823 -0.388 0.000 0.645 132 V HN 0.483 nan 8.190 nan 0.000 0.447 133 L N 0.208 121.240 121.223 -0.319 0.000 2.043 133 L HA -0.231 4.109 4.340 -0.001 0.000 0.212 133 L C 2.703 179.227 176.870 -0.577 0.000 1.075 133 L CA 1.800 56.348 54.840 -0.486 0.000 0.752 133 L CB -0.857 40.797 42.059 -0.675 0.000 0.891 133 L HN 0.396 nan 8.230 nan 0.000 0.432 134 A N -0.498 122.089 122.820 -0.388 0.000 1.898 134 A HA -0.162 4.158 4.320 -0.001 0.000 0.216 134 A C 2.360 179.759 177.584 -0.308 0.000 1.181 134 A CA 2.083 53.974 52.037 -0.244 0.000 0.620 134 A CB -0.842 18.137 19.000 -0.035 0.000 0.819 134 A HN 0.380 nan 8.150 nan 0.000 0.442 135 T N 0.895 115.252 114.554 -0.328 0.000 2.622 135 T HA -0.169 4.181 4.350 -0.001 0.000 0.266 135 T C 1.846 176.393 174.700 -0.254 0.000 1.047 135 T CA 1.657 63.571 62.100 -0.310 0.000 1.159 135 T CB -0.530 68.162 68.868 -0.294 0.000 0.863 135 T HN 0.364 nan 8.240 nan 0.000 0.422 136 L N 0.796 121.871 121.223 -0.247 0.000 1.989 136 L HA -0.178 4.161 4.340 -0.001 0.000 0.211 136 L C 3.119 179.867 176.870 -0.203 0.000 1.071 136 L CA 1.525 56.241 54.840 -0.206 0.000 0.749 136 L CB -0.834 41.100 42.059 -0.209 0.000 0.890 136 L HN 0.273 nan 8.230 nan 0.000 0.431 137 A N 0.161 122.830 122.820 -0.251 0.000 1.908 137 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 137 A C 2.197 179.682 177.584 -0.165 0.000 1.181 137 A CA 1.747 53.653 52.037 -0.218 0.000 0.627 137 A CB -0.726 18.112 19.000 -0.270 0.000 0.818 137 A HN 0.410 nan 8.150 nan 0.000 0.445 138 I N -0.688 119.769 120.570 -0.188 0.000 2.394 138 I HA -0.271 3.899 4.170 -0.001 0.000 0.251 138 I C 2.628 178.666 176.117 -0.132 0.000 1.136 138 I CA 1.216 62.417 61.300 -0.165 0.000 1.425 138 I CB -0.460 37.377 38.000 -0.272 0.000 1.079 138 I HN 0.451 nan 8.210 nan 0.000 0.425 139 Q N 0.902 120.617 119.800 -0.141 0.000 2.226 139 Q HA -0.192 4.148 4.340 -0.001 0.000 0.204 139 Q C 1.705 177.653 176.000 -0.088 0.000 0.975 139 Q CA 1.192 56.931 55.803 -0.107 0.000 0.866 139 Q CB -0.087 28.585 28.738 -0.109 0.000 0.915 139 Q HN 0.467 nan 8.270 nan 0.000 0.440 140 K N -1.034 119.309 120.400 -0.096 0.000 2.487 140 K HA 0.059 4.379 4.320 -0.001 0.000 0.192 140 K C 0.898 177.455 176.600 -0.072 0.000 1.027 140 K CA 0.513 56.751 56.287 -0.081 0.000 1.054 140 K CB 0.658 33.104 32.500 -0.090 0.000 0.824 140 K HN 0.354 nan 8.250 nan 0.000 0.510 141 G N 0.649 109.407 108.800 -0.070 0.000 2.380 141 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.197 141 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.197 141 G C 0.233 175.092 174.900 -0.068 0.000 1.001 141 G CA -0.301 44.762 45.100 -0.062 0.000 0.668 141 G HN 0.389 nan 8.290 nan 0.000 0.483 142 A N 0.871 123.645 122.820 -0.077 0.000 2.587 142 A HA 0.458 4.777 4.320 -0.001 0.000 0.235 142 A C 0.554 178.122 177.584 -0.026 0.000 1.044 142 A CA 0.735 52.728 52.037 -0.073 0.000 0.754 142 A CB 0.280 19.247 19.000 -0.055 0.000 0.968 142 A HN 1.590 nan 8.150 nan 0.000 0.509 143 L N 3.505 124.709 121.223 -0.033 0.000 2.360 143 L HA 0.415 4.754 4.340 -0.001 0.000 0.276 143 L C -0.338 176.659 176.870 0.211 0.000 1.121 143 L CA -0.161 54.724 54.840 0.075 0.000 0.845 143 L CB 0.185 42.283 42.059 0.066 0.000 1.143 143 L HN 0.562 nan 8.230 nan 0.000 0.452 144 F N 7.132 127.084 119.950 0.003 0.000 2.421 144 F HA 0.502 5.029 4.527 -0.001 0.000 0.358 144 F C -0.399 175.367 175.800 -0.057 0.000 1.115 144 F CA -1.316 56.667 58.000 -0.029 0.000 1.160 144 F CB 0.173 39.134 39.000 -0.066 0.000 1.123 144 F HN 0.339 nan 8.300 nan 0.000 0.508 145 I N 5.179 125.807 120.570 0.095 0.000 2.433 145 I HA 0.441 4.611 4.170 -0.001 0.000 0.292 145 I C 0.294 176.216 176.117 -0.325 0.000 1.001 145 I CA -0.856 60.318 61.300 -0.210 0.000 1.119 145 I CB 1.942 39.912 38.000 -0.051 0.000 1.289 145 I HN 0.721 nan 8.210 nan 0.000 0.438 146 G N 2.482 110.954 108.800 -0.546 0.000 2.417 146 G HA2 0.392 4.351 3.960 -0.001 0.000 0.320 146 G HA3 0.392 4.351 3.960 -0.001 0.000 0.320 146 G C 0.830 175.666 174.900 -0.107 0.000 1.204 146 G CA -0.213 44.643 45.100 -0.405 0.000 0.923 146 G HN 0.721 nan 8.290 nan 0.000 0.466 147 T N 0.340 114.888 114.554 -0.010 0.000 2.652 147 T HA -0.115 4.234 4.350 -0.001 0.000 0.267 147 T C 0.868 175.607 174.700 0.065 0.000 1.039 147 T CA 1.348 63.454 62.100 0.010 0.000 1.153 147 T CB -0.364 68.504 68.868 0.001 0.000 0.863 147 T HN 0.837 nan 8.240 nan 0.000 0.428 148 N N 0.515 119.284 118.700 0.116 0.000 2.504 148 N HA 0.367 5.107 4.740 -0.001 0.000 0.268 148 N C -2.834 172.650 175.510 -0.044 0.000 1.184 148 N CA -1.796 51.271 53.050 0.028 0.000 0.875 148 N CB 1.408 39.870 38.487 -0.041 0.000 1.630 148 N HN -0.133 nan 8.380 nan 0.000 0.486 149 P HA -0.064 nan 4.420 nan 0.000 0.229 149 P C -0.468 176.678 177.300 -0.255 0.000 1.160 149 P CA 0.542 63.277 63.100 -0.609 0.000 0.777 149 P CB 0.069 31.187 31.700 -0.970 0.000 0.814 150 D N 1.317 121.607 120.400 -0.184 0.000 2.581 150 D HA -0.079 4.560 4.640 -0.001 0.000 0.238 150 D C 1.151 177.410 176.300 -0.068 0.000 1.145 150 D CA 0.525 54.446 54.000 -0.131 0.000 0.866 150 D CB 0.777 41.501 40.800 -0.127 0.000 1.151 150 D HN 0.107 nan 8.370 nan 0.000 0.500 151 K N 2.586 122.952 120.400 -0.056 0.000 2.155 151 K HA -0.011 4.308 4.320 -0.001 0.000 0.203 151 K C 0.648 177.249 176.600 0.003 0.000 1.052 151 K CA 0.534 56.812 56.287 -0.013 0.000 0.948 151 K CB 0.209 32.702 32.500 -0.012 0.000 0.728 151 K HN 0.436 nan 8.250 nan 0.000 0.448 152 N N 0.196 118.892 118.700 -0.006 0.000 2.545 152 N HA 0.409 5.149 4.740 -0.001 0.000 0.289 152 N C -1.353 174.173 175.510 0.026 0.000 1.279 152 N CA -0.661 52.400 53.050 0.018 0.000 0.824 152 N CB 2.089 40.593 38.487 0.029 0.000 1.395 152 N HN -0.123 nan 8.380 nan 0.000 0.526 153 I N 0.362 120.966 120.570 0.058 0.000 2.644 153 I HA 0.403 4.573 4.170 -0.001 0.000 0.291 153 I C -2.918 173.269 176.117 0.117 0.000 1.180 153 I CA -2.000 59.353 61.300 0.087 0.000 1.040 153 I CB 2.561 40.599 38.000 0.064 0.000 1.255 153 I HN 0.271 nan 8.210 nan 0.000 0.422 154 P HA 0.545 nan 4.420 nan 0.000 0.285 154 P C -1.246 176.095 177.300 0.069 0.000 1.259 154 P CA -0.166 63.010 63.100 0.127 0.000 0.794 154 P CB 1.272 33.060 31.700 0.147 0.000 0.940 155 T N -1.954 112.622 114.554 0.037 0.000 2.645 155 T HA 0.273 4.622 4.350 -0.001 0.000 0.300 155 T C 0.865 175.570 174.700 0.010 0.000 1.210 155 T CA -0.667 61.449 62.100 0.025 0.000 1.034 155 T CB 0.684 69.571 68.868 0.030 0.000 1.537 155 T HN 0.227 nan 8.240 nan 0.000 0.492 156 E N 0.297 120.502 120.200 0.008 0.000 2.058 156 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 156 E C 2.167 178.768 176.600 0.003 0.000 0.997 156 E CA 1.180 57.581 56.400 0.002 0.000 0.801 156 E CB -0.153 29.549 29.700 0.003 0.000 0.746 156 E HN 0.464 nan 8.360 nan 0.000 0.450 157 R N 0.189 120.694 120.500 0.008 0.000 2.189 157 R HA 0.036 4.376 4.340 -0.001 0.000 0.218 157 R C 1.097 177.403 176.300 0.010 0.000 1.074 157 R CA 0.606 56.712 56.100 0.008 0.000 0.991 157 R CB 0.202 30.509 30.300 0.011 0.000 0.883 157 R HN 0.222 nan 8.270 nan 0.000 0.457 158 G N 0.175 108.982 108.800 0.013 0.000 2.255 158 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.216 158 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.216 158 G C -1.322 173.596 174.900 0.031 0.000 1.307 158 G CA -0.941 44.169 45.100 0.016 0.000 1.162 158 G HN 0.026 nan 8.290 nan 0.000 0.494 159 L N 2.145 123.389 121.223 0.036 0.000 2.356 159 L HA 0.415 4.755 4.340 -0.001 0.000 0.282 159 L C 0.415 177.309 176.870 0.040 0.000 1.132 159 L CA -0.323 54.548 54.840 0.050 0.000 0.923 159 L CB -0.355 41.735 42.059 0.052 0.000 1.278 159 L HN 0.308 nan 8.230 nan 0.000 0.436 160 L N 4.974 126.222 121.223 0.042 0.000 2.416 160 L HA 0.543 4.882 4.340 -0.001 0.000 0.263 160 L C -2.039 174.852 176.870 0.035 0.000 1.065 160 L CA -2.087 52.773 54.840 0.034 0.000 0.798 160 L CB 0.874 42.953 42.059 0.034 0.000 1.267 160 L HN 0.332 nan 8.230 nan 0.000 0.467 161 P HA 0.076 nan 4.420 nan 0.000 0.271 161 P C -0.394 176.931 177.300 0.042 0.000 1.226 161 P CA 0.094 63.214 63.100 0.033 0.000 0.765 161 P CB 0.884 32.601 31.700 0.029 0.000 0.835 162 G N 1.887 110.711 108.800 0.040 0.000 2.613 162 G HA2 0.437 4.397 3.960 -0.001 0.000 0.303 162 G HA3 0.437 4.397 3.960 -0.001 0.000 0.303 162 G C 1.108 176.041 174.900 0.055 0.000 1.312 162 G CA -0.163 44.962 45.100 0.041 0.000 1.036 162 G HN 0.405 nan 8.290 nan 0.000 0.513 163 A N -0.436 122.415 122.820 0.050 0.000 1.896 163 A HA -0.089 4.230 4.320 -0.001 0.000 0.220 163 A C 2.667 180.314 177.584 0.105 0.000 1.206 163 A CA 3.022 55.102 52.037 0.071 0.000 0.647 163 A CB -1.440 17.592 19.000 0.053 0.000 0.828 163 A HN 1.403 nan 8.150 nan 0.000 0.455 164 G N -1.201 107.646 108.800 0.078 0.000 2.505 164 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.220 164 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.220 164 G C 1.846 176.828 174.900 0.136 0.000 1.145 164 G CA 1.528 46.690 45.100 0.104 0.000 0.761 164 G HN 0.523 nan 8.290 nan 0.000 0.571 165 S N -0.303 115.459 115.700 0.103 0.000 2.368 165 S HA -0.093 4.377 4.470 -0.001 0.000 0.224 165 S C 2.562 177.268 174.600 0.177 0.000 1.029 165 S CA 1.189 59.458 58.200 0.114 0.000 0.988 165 S CB -0.204 63.039 63.200 0.072 0.000 0.838 165 S HN 0.226 nan 8.310 nan 0.000 0.462 166 V N 1.565 121.588 119.914 0.183 0.000 2.358 166 V HA -0.133 3.986 4.120 -0.001 0.000 0.246 166 V C 2.309 178.567 176.094 0.273 0.000 1.047 166 V CA 1.368 63.817 62.300 0.249 0.000 1.035 166 V CB -0.941 30.997 31.823 0.193 0.000 0.658 166 V HN 0.327 nan 8.190 nan 0.000 0.452 167 V N 0.253 120.309 119.914 0.237 0.000 2.255 167 V HA -0.322 3.798 4.120 -0.001 0.000 0.247 167 V C 2.606 178.891 176.094 0.319 0.000 1.051 167 V CA 2.768 65.231 62.300 0.272 0.000 1.018 167 V CB -1.385 30.544 31.823 0.177 0.000 0.641 167 V HN 0.609 nan 8.190 nan 0.000 0.445 168 T N 0.418 115.134 114.554 0.270 0.000 2.737 168 T HA -0.221 4.128 4.350 -0.001 0.000 0.269 168 T C 1.697 176.575 174.700 0.297 0.000 1.040 168 T CA 1.933 64.183 62.100 0.252 0.000 1.142 168 T CB -0.436 68.549 68.868 0.195 0.000 0.861 168 T HN 0.420 nan 8.240 nan 0.000 0.456 169 F N 2.089 122.107 119.950 0.112 0.000 2.102 169 F HA -0.087 4.440 4.527 -0.001 0.000 0.298 169 F C 2.243 178.076 175.800 0.055 0.000 1.105 169 F CA 0.444 58.491 58.000 0.079 0.000 1.239 169 F CB -1.034 38.011 39.000 0.074 0.000 0.991 169 F HN -0.026 nan 8.300 nan 0.000 0.474 170 V N 0.695 120.595 119.914 -0.023 0.000 2.358 170 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 170 V C 2.436 178.432 176.094 -0.164 0.000 1.047 170 V CA 2.033 64.168 62.300 -0.274 0.000 1.035 170 V CB -0.793 30.848 31.823 -0.304 0.000 0.658 170 V HN 0.428 nan 8.190 nan 0.000 0.452 171 E N 0.207 120.490 120.200 0.138 0.000 2.058 171 E HA -0.256 4.093 4.350 -0.001 0.000 0.194 171 E C 2.131 178.791 176.600 0.100 0.000 0.997 171 E CA 2.094 58.632 56.400 0.231 0.000 0.801 171 E CB -0.186 29.697 29.700 0.306 0.000 0.746 171 E HN 0.611 nan 8.360 nan 0.000 0.450 172 T N 0.262 114.886 114.554 0.117 0.000 2.821 172 T HA -0.039 4.311 4.350 -0.001 0.000 0.267 172 T C 1.804 176.535 174.700 0.052 0.000 1.046 172 T CA 1.075 63.238 62.100 0.105 0.000 1.139 172 T CB -0.196 68.772 68.868 0.167 0.000 0.871 172 T HN 0.352 nan 8.240 nan 0.000 0.454 173 A N 1.637 124.452 122.820 -0.009 0.000 2.014 173 A HA -0.044 4.275 4.320 -0.001 0.000 0.218 173 A C 2.485 180.007 177.584 -0.103 0.000 1.163 173 A CA 1.813 53.806 52.037 -0.074 0.000 0.652 173 A CB -0.716 18.154 19.000 -0.217 0.000 0.808 173 A HN 0.598 nan 8.150 nan 0.000 0.449 174 T N -4.913 109.563 114.554 -0.130 0.000 3.022 174 T HA 0.255 4.605 4.350 -0.001 0.000 0.250 174 T C 0.461 175.127 174.700 -0.056 0.000 1.060 174 T CA 0.604 62.624 62.100 -0.132 0.000 1.013 174 T CB -0.073 68.652 68.868 -0.239 0.000 0.982 174 T HN 0.364 nan 8.240 nan 0.000 0.508 175 Q N 1.176 120.969 119.800 -0.012 0.000 2.451 175 Q HA -0.119 4.221 4.340 -0.001 0.000 0.305 175 Q C -0.734 175.288 176.000 0.037 0.000 1.345 175 Q CA 1.037 56.854 55.803 0.023 0.000 0.854 175 Q CB -2.498 26.248 28.738 0.014 0.000 1.162 175 Q HN 0.590 nan 8.270 nan 0.000 0.440 176 T N -0.120 114.476 114.554 0.070 0.000 2.881 176 T HA 0.385 4.735 4.350 -0.001 0.000 0.291 176 T C -0.146 174.689 174.700 0.226 0.000 0.990 176 T CA -0.972 61.200 62.100 0.121 0.000 0.976 176 T CB 1.318 70.251 68.868 0.109 0.000 0.970 176 T HN 0.079 nan 8.240 nan 0.000 0.438 177 K N 4.287 124.759 120.400 0.120 0.000 2.350 177 K HA 0.295 4.614 4.320 -0.001 0.000 0.279 177 K C -2.062 174.482 176.600 -0.094 0.000 1.027 177 K CA -1.351 54.956 56.287 0.034 0.000 0.969 177 K CB 0.527 33.030 32.500 0.005 0.000 0.954 177 K HN 0.341 nan 8.250 nan 0.000 0.474 178 P HA 0.134 nan 4.420 nan 0.000 0.281 178 P C -0.753 176.131 177.300 -0.694 0.000 1.264 178 P CA -0.556 61.923 63.100 -1.035 0.000 0.824 178 P CB 0.990 31.494 31.700 -1.993 0.000 1.092 179 V N 2.471 122.035 119.914 -0.583 0.000 2.364 179 V HA 0.142 4.261 4.120 -0.001 0.000 0.272 179 V C -0.081 175.718 176.094 -0.493 0.000 1.036 179 V CA -0.264 61.789 62.300 -0.411 0.000 0.880 179 V CB -0.527 31.082 31.823 -0.357 0.000 0.991 179 V HN 0.387 nan 8.190 nan 0.000 0.460 180 Y N 4.655 124.789 120.300 -0.278 0.000 2.299 180 Y HA 0.342 4.892 4.550 -0.001 0.000 0.326 180 Y C 1.052 176.808 175.900 -0.241 0.000 1.164 180 Y CA -0.523 57.432 58.100 -0.243 0.000 1.234 180 Y CB 1.117 39.470 38.460 -0.178 0.000 1.219 180 Y HN 0.403 nan 8.280 nan 0.000 0.497 181 I N 0.954 121.513 120.570 -0.017 0.000 2.685 181 I HA 0.113 4.283 4.170 -0.001 0.000 0.251 181 I C 1.542 177.648 176.117 -0.019 0.000 1.102 181 I CA 0.670 61.927 61.300 -0.072 0.000 1.442 181 I CB -1.238 36.708 38.000 -0.091 0.000 1.194 181 I HN 0.693 nan 8.210 nan 0.000 0.448 182 G N 0.922 109.717 108.800 -0.009 0.000 2.570 182 G HA2 0.118 4.078 3.960 -0.001 0.000 0.276 182 G HA3 0.118 4.078 3.960 -0.001 0.000 0.276 182 G C -0.100 174.767 174.900 -0.056 0.000 1.346 182 G CA -0.398 44.688 45.100 -0.025 0.000 1.034 182 G HN 0.184 nan 8.290 nan 0.000 0.512 183 K N 1.113 121.474 120.400 -0.065 0.000 2.489 183 K HA 0.088 4.408 4.320 -0.001 0.000 0.278 183 K C -1.513 175.001 176.600 -0.145 0.000 1.000 183 K CA -0.512 55.718 56.287 -0.094 0.000 1.012 183 K CB 1.053 33.498 32.500 -0.092 0.000 0.903 183 K HN 0.234 nan 8.250 nan 0.000 0.485 184 P HA 0.034 nan 4.420 nan 0.000 0.257 184 P C -0.650 176.590 177.300 -0.100 0.000 1.325 184 P CA 0.036 63.057 63.100 -0.131 0.000 0.850 184 P CB 0.468 32.073 31.700 -0.157 0.000 1.324 185 K N 0.678 121.023 120.400 -0.092 0.000 2.440 185 K HA 0.217 4.537 4.320 -0.001 0.000 0.270 185 K C 1.669 178.248 176.600 -0.035 0.000 0.980 185 K CA 0.418 56.670 56.287 -0.057 0.000 0.953 185 K CB -0.062 32.415 32.500 -0.039 0.000 0.925 185 K HN -0.105 nan 8.250 nan 0.000 0.497 186 A N 2.950 125.757 122.820 -0.021 0.000 1.873 186 A HA -0.155 4.165 4.320 -0.001 0.000 0.215 186 A C 2.009 179.598 177.584 0.009 0.000 1.186 186 A CA 1.552 53.585 52.037 -0.007 0.000 0.616 186 A CB -0.739 18.261 19.000 0.001 0.000 0.823 186 A HN 0.753 nan 8.150 nan 0.000 0.442 187 I N -0.445 120.134 120.570 0.016 0.000 2.093 187 I HA -0.361 3.808 4.170 -0.001 0.000 0.239 187 I C 2.459 178.612 176.117 0.059 0.000 1.026 187 I CA 2.254 63.581 61.300 0.044 0.000 1.295 187 I CB -0.315 37.689 38.000 0.008 0.000 1.007 187 I HN 0.487 nan 8.210 nan 0.000 0.401 188 I N -0.099 120.502 120.570 0.053 0.000 2.286 188 I HA -0.307 3.862 4.170 -0.001 0.000 0.248 188 I C 2.427 178.570 176.117 0.044 0.000 1.115 188 I CA 1.326 62.686 61.300 0.100 0.000 1.392 188 I CB 0.075 38.128 38.000 0.088 0.000 1.065 188 I HN 0.227 nan 8.210 nan 0.000 0.418 189 M N 0.038 119.644 119.600 0.008 0.000 2.254 189 M HA -0.150 4.330 4.480 -0.001 0.000 0.265 189 M C 2.014 178.296 176.300 -0.031 0.000 1.066 189 M CA 1.513 56.802 55.300 -0.019 0.000 1.123 189 M CB -1.283 31.303 32.600 -0.023 0.000 1.388 189 M HN 0.271 nan 8.290 nan 0.000 0.425 190 E N -0.358 119.835 120.200 -0.011 0.000 2.106 190 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 190 E C 2.247 178.829 176.600 -0.029 0.000 0.984 190 E CA 0.680 57.076 56.400 -0.007 0.000 0.806 190 E CB 0.054 29.765 29.700 0.020 0.000 0.750 190 E HN 0.349 nan 8.360 nan 0.000 0.458 191 R N 0.308 120.775 120.500 -0.056 0.000 2.073 191 R HA 0.006 4.346 4.340 -0.001 0.000 0.229 191 R C 2.263 178.347 176.300 -0.360 0.000 1.120 191 R CA 1.027 57.032 56.100 -0.157 0.000 0.967 191 R CB -0.587 29.624 30.300 -0.147 0.000 0.862 191 R HN 0.126 nan 8.270 nan 0.000 0.436 192 A N 1.728 124.339 122.820 -0.348 0.000 1.883 192 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 192 A C 2.159 179.658 177.584 -0.142 0.000 1.186 192 A CA 1.216 53.063 52.037 -0.316 0.000 0.624 192 A CB -0.419 18.504 19.000 -0.129 0.000 0.822 192 A HN 0.091 nan 8.150 nan 0.000 0.444 193 I N -0.179 120.344 120.570 -0.079 0.000 2.394 193 I HA -0.227 3.943 4.170 -0.001 0.000 0.251 193 I C 2.903 179.009 176.117 -0.019 0.000 1.136 193 I CA 1.349 62.629 61.300 -0.033 0.000 1.425 193 I CB -1.500 36.487 38.000 -0.021 0.000 1.079 193 I HN 0.386 nan 8.210 nan 0.000 0.425 194 A N 0.325 123.136 122.820 -0.014 0.000 1.877 194 A HA -0.241 4.079 4.320 -0.001 0.000 0.216 194 A C 2.130 179.706 177.584 -0.013 0.000 1.186 194 A CA 1.713 53.750 52.037 -0.000 0.000 0.620 194 A CB -0.980 18.038 19.000 0.030 0.000 0.822 194 A HN 0.415 nan 8.150 nan 0.000 0.443 195 H N -0.799 118.176 119.070 -0.158 0.000 2.423 195 H HA 0.063 4.618 4.556 -0.001 0.000 0.297 195 H C 1.876 177.146 175.328 -0.097 0.000 1.075 195 H CA 1.125 57.095 56.048 -0.130 0.000 1.342 195 H CB -0.172 29.481 29.762 -0.182 0.000 1.395 195 H HN 0.357 nan 8.280 nan 0.000 0.530 196 L N -0.907 120.332 121.223 0.027 0.000 2.056 196 L HA -0.113 4.226 4.340 -0.001 0.000 0.207 196 L C 1.886 178.750 176.870 -0.011 0.000 1.078 196 L CA 1.505 56.346 54.840 0.002 0.000 0.749 196 L CB -0.406 41.659 42.059 0.011 0.000 0.901 196 L HN 0.625 nan 8.230 nan 0.000 0.433 197 G N -0.810 107.981 108.800 -0.016 0.000 2.320 197 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.242 197 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.242 197 G C 0.405 175.303 174.900 -0.004 0.000 1.033 197 G CA 0.403 45.491 45.100 -0.021 0.000 0.620 197 G HN 0.411 nan 8.290 nan 0.000 0.517 198 V N 2.375 122.296 119.914 0.011 0.000 2.649 198 V HA 0.628 4.748 4.120 -0.001 0.000 0.292 198 V C 0.757 176.863 176.094 0.020 0.000 1.055 198 V CA 0.177 62.490 62.300 0.023 0.000 1.023 198 V CB 1.262 33.113 31.823 0.046 0.000 0.992 198 V HN 0.806 nan 8.190 nan 0.000 0.480 199 E N 4.643 124.855 120.200 0.021 0.000 2.398 199 E HA 0.095 4.445 4.350 -0.001 0.000 0.263 199 E C 0.728 177.343 176.600 0.026 0.000 1.046 199 E CA -0.284 56.127 56.400 0.018 0.000 0.908 199 E CB 0.722 30.432 29.700 0.016 0.000 0.963 199 E HN 0.727 nan 8.360 nan 0.000 0.431 200 K N 1.760 122.172 120.400 0.020 0.000 2.107 200 K HA -0.297 4.023 4.320 -0.001 0.000 0.211 200 K C 1.787 178.412 176.600 0.041 0.000 1.049 200 K CA 2.426 58.727 56.287 0.023 0.000 0.927 200 K CB -0.123 32.385 32.500 0.014 0.000 0.714 200 K HN 0.784 nan 8.250 nan 0.000 0.452 201 E N -0.197 120.028 120.200 0.043 0.000 2.478 201 E HA -0.163 4.187 4.350 -0.001 0.000 0.198 201 E C 0.805 177.460 176.600 0.090 0.000 1.046 201 E CA 0.996 57.432 56.400 0.060 0.000 0.870 201 E CB 0.141 29.864 29.700 0.038 0.000 0.818 201 E HN 0.292 nan 8.360 nan 0.000 0.527 202 Q N 0.352 120.207 119.800 0.092 0.000 2.157 202 Q HA 0.288 4.627 4.340 -0.001 0.000 0.229 202 Q C -1.184 174.930 176.000 0.191 0.000 0.827 202 Q CA -0.322 55.555 55.803 0.122 0.000 1.055 202 Q CB 1.760 30.535 28.738 0.062 0.000 1.157 202 Q HN 0.065 nan 8.270 nan 0.000 0.482 203 V N 0.763 120.767 119.914 0.150 0.000 2.815 203 V HA 0.547 4.666 4.120 -0.001 0.000 0.314 203 V C -0.639 175.410 176.094 -0.075 0.000 1.064 203 V CA -0.920 61.397 62.300 0.028 0.000 0.952 203 V CB 2.454 34.280 31.823 0.004 0.000 1.020 203 V HN 0.210 nan 8.190 nan 0.000 0.439 204 I N 3.608 123.979 120.570 -0.331 0.000 2.607 204 I HA 0.520 4.689 4.170 -0.001 0.000 0.290 204 I C -0.911 175.022 176.117 -0.308 0.000 1.129 204 I CA -0.821 60.200 61.300 -0.464 0.000 1.042 204 I CB 1.928 39.273 38.000 -1.092 0.000 1.242 204 I HN 0.753 nan 8.210 nan 0.000 0.421 205 M N 8.411 127.889 119.600 -0.203 0.000 2.185 205 M HA 0.441 4.920 4.480 -0.001 0.000 0.357 205 M C -1.645 174.558 176.300 -0.161 0.000 1.260 205 M CA 0.022 55.243 55.300 -0.132 0.000 1.124 205 M CB 0.981 33.517 32.600 -0.106 0.000 1.600 205 M HN 0.288 nan 8.290 nan 0.000 0.467 206 V N 5.191 125.031 119.914 -0.123 0.000 2.540 206 V HA 0.994 5.114 4.120 -0.001 0.000 0.302 206 V C 0.332 176.334 176.094 -0.154 0.000 1.035 206 V CA -0.240 61.948 62.300 -0.186 0.000 0.873 206 V CB 1.016 32.696 31.823 -0.238 0.000 0.992 206 V HN 1.027 nan 8.190 nan 0.000 0.428 207 G N 2.623 111.327 108.800 -0.159 0.000 2.506 207 G HA2 0.455 4.414 3.960 -0.001 0.000 0.292 207 G HA3 0.455 4.414 3.960 -0.001 0.000 0.292 207 G C -0.329 174.524 174.900 -0.078 0.000 1.425 207 G CA 0.201 45.232 45.100 -0.115 0.000 0.788 207 G HN 0.569 nan 8.290 nan 0.000 0.490 208 D N -1.239 119.150 120.400 -0.019 0.000 2.388 208 D HA -0.002 4.638 4.640 -0.001 0.000 0.208 208 D C 0.184 176.566 176.300 0.137 0.000 1.035 208 D CA -0.053 53.980 54.000 0.054 0.000 0.875 208 D CB 0.369 41.218 40.800 0.082 0.000 0.984 208 D HN 0.199 nan 8.370 nan 0.000 0.508 209 N N 0.264 119.014 118.700 0.082 0.000 2.426 209 N HA -0.024 4.715 4.740 -0.001 0.000 0.257 209 N C 0.121 175.609 175.510 -0.035 0.000 1.002 209 N CA -0.439 52.601 53.050 -0.016 0.000 0.942 209 N CB 1.036 39.295 38.487 -0.379 0.000 1.112 209 N HN -0.024 nan 8.380 nan 0.000 0.499 210 Y N 4.084 124.339 120.300 -0.076 0.000 2.145 210 Y HA -0.141 4.408 4.550 -0.001 0.000 0.286 210 Y C 1.642 177.481 175.900 -0.100 0.000 1.145 210 Y CA 1.902 59.957 58.100 -0.074 0.000 1.148 210 Y CB 0.356 38.787 38.460 -0.048 0.000 0.981 210 Y HN 0.655 nan 8.280 nan 0.000 0.507 211 E N -1.143 119.017 120.200 -0.067 0.000 2.152 211 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 211 E C 2.074 178.532 176.600 -0.237 0.000 0.983 211 E CA 1.638 57.942 56.400 -0.160 0.000 0.818 211 E CB -0.073 29.584 29.700 -0.072 0.000 0.758 211 E HN 0.663 nan 8.360 nan 0.000 0.467 212 T N -0.994 113.414 114.554 -0.243 0.000 2.925 212 T HA -0.034 4.315 4.350 -0.001 0.000 0.245 212 T C 1.511 176.088 174.700 -0.205 0.000 1.025 212 T CA 0.610 62.574 62.100 -0.228 0.000 1.149 212 T CB -0.113 68.609 68.868 -0.244 0.000 0.866 212 T HN -0.119 nan 8.240 nan 0.000 0.437 213 D N 1.643 121.926 120.400 -0.195 0.000 2.106 213 D HA 0.073 4.712 4.640 -0.001 0.000 0.203 213 D C 2.340 178.522 176.300 -0.197 0.000 0.977 213 D CA 0.687 54.590 54.000 -0.162 0.000 0.844 213 D CB -0.152 40.575 40.800 -0.122 0.000 1.002 213 D HN 0.232 nan 8.370 nan 0.000 0.461 214 I N 1.558 121.977 120.570 -0.251 0.000 2.264 214 I HA -0.202 3.968 4.170 -0.001 0.000 0.248 214 I C 2.343 178.231 176.117 -0.381 0.000 1.111 214 I CA 1.147 62.263 61.300 -0.307 0.000 1.382 214 I CB -1.045 36.730 38.000 -0.375 0.000 1.060 214 I HN 0.037 nan 8.210 nan 0.000 0.418 215 Q N 0.622 120.136 119.800 -0.477 0.000 2.119 215 Q HA -0.124 4.216 4.340 -0.001 0.000 0.201 215 Q C 2.448 178.314 176.000 -0.224 0.000 0.972 215 Q CA 1.803 57.381 55.803 -0.375 0.000 0.847 215 Q CB -0.407 28.116 28.738 -0.359 0.000 0.903 215 Q HN 0.680 nan 8.270 nan 0.000 0.433 216 S N -0.659 114.925 115.700 -0.194 0.000 2.442 216 S HA -0.090 4.380 4.470 -0.001 0.000 0.236 216 S C 1.915 176.446 174.600 -0.114 0.000 1.007 216 S CA 1.167 59.286 58.200 -0.134 0.000 0.965 216 S CB -0.428 62.705 63.200 -0.112 0.000 0.773 216 S HN 0.387 nan 8.310 nan 0.000 0.504 217 G N 2.398 111.118 108.800 -0.133 0.000 2.404 217 G HA2 0.040 3.999 3.960 -0.001 0.000 0.213 217 G HA3 0.040 3.999 3.960 -0.001 0.000 0.213 217 G C 1.425 176.271 174.900 -0.090 0.000 1.189 217 G CA 0.685 45.721 45.100 -0.106 0.000 0.796 217 G HN 0.712 nan 8.290 nan 0.000 0.532 218 I N -0.908 119.596 120.570 -0.109 0.000 2.439 218 I HA 0.064 4.234 4.170 -0.001 0.000 0.251 218 I C 2.275 178.351 176.117 -0.067 0.000 1.139 218 I CA 1.565 62.818 61.300 -0.079 0.000 1.438 218 I CB -0.294 37.657 38.000 -0.081 0.000 1.085 218 I HN 0.071 nan 8.210 nan 0.000 0.427 219 Q N 1.285 121.035 119.800 -0.084 0.000 2.224 219 Q HA -0.066 4.274 4.340 -0.001 0.000 0.203 219 Q C 0.804 176.775 176.000 -0.048 0.000 0.970 219 Q CA 1.648 57.411 55.803 -0.067 0.000 0.865 219 Q CB -0.193 28.494 28.738 -0.084 0.000 0.922 219 Q HN 0.722 nan 8.270 nan 0.000 0.445 220 N N -1.603 117.069 118.700 -0.048 0.000 2.291 220 N HA 0.287 5.027 4.740 -0.001 0.000 0.244 220 N C -0.566 174.930 175.510 -0.024 0.000 1.216 220 N CA 0.464 53.495 53.050 -0.032 0.000 0.879 220 N CB 1.481 39.948 38.487 -0.034 0.000 1.167 220 N HN 0.156 nan 8.380 nan 0.000 0.515 221 G N 1.184 109.970 108.800 -0.024 0.000 2.350 221 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.298 221 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.298 221 G C -0.370 174.525 174.900 -0.007 0.000 1.037 221 G CA 0.120 45.212 45.100 -0.013 0.000 1.074 221 G HN 0.349 nan 8.290 nan 0.000 0.511 222 I N -0.128 120.430 120.570 -0.019 0.000 2.533 222 I HA 0.243 4.412 4.170 -0.001 0.000 0.290 222 I C -0.358 175.742 176.117 -0.028 0.000 1.056 222 I CA -1.227 60.062 61.300 -0.018 0.000 1.057 222 I CB 1.694 39.672 38.000 -0.036 0.000 1.240 222 I HN -0.090 nan 8.210 nan 0.000 0.423 223 D N 3.905 124.304 120.400 -0.003 0.000 2.478 223 D HA 0.133 4.772 4.640 -0.001 0.000 0.234 223 D C -0.262 175.983 176.300 -0.091 0.000 1.154 223 D CA 0.649 54.643 54.000 -0.010 0.000 0.874 223 D CB 0.829 41.680 40.800 0.084 0.000 1.198 223 D HN 0.400 nan 8.370 nan 0.000 0.455 224 S N 0.978 116.638 115.700 -0.066 0.000 2.568 224 S HA 0.667 5.137 4.470 -0.001 0.000 0.302 224 S C -0.182 174.391 174.600 -0.045 0.000 1.082 224 S CA -0.908 57.241 58.200 -0.085 0.000 1.009 224 S CB 1.845 65.002 63.200 -0.071 0.000 1.069 224 S HN 0.379 nan 8.310 nan 0.000 0.500 225 L N 2.881 124.036 121.223 -0.113 0.000 2.439 225 L HA 0.623 4.962 4.340 -0.001 0.000 0.270 225 L C -1.841 174.962 176.870 -0.111 0.000 0.972 225 L CA -0.889 53.873 54.840 -0.130 0.000 0.836 225 L CB 1.513 43.321 42.059 -0.419 0.000 1.255 225 L HN 0.649 nan 8.230 nan 0.000 0.404 226 L N 5.726 126.932 121.223 -0.028 0.000 2.334 226 L HA 0.696 5.035 4.340 -0.001 0.000 0.276 226 L C -1.279 175.575 176.870 -0.027 0.000 1.014 226 L CA -0.280 54.551 54.840 -0.015 0.000 0.815 226 L CB 2.027 44.120 42.059 0.057 0.000 1.268 226 L HN 0.322 nan 8.230 nan 0.000 0.428 227 V N 2.983 122.868 119.914 -0.048 0.000 2.376 227 V HA 0.279 4.398 4.120 -0.001 0.000 0.287 227 V C 0.296 176.377 176.094 -0.020 0.000 1.015 227 V CA -0.312 61.956 62.300 -0.053 0.000 0.834 227 V CB 1.366 33.120 31.823 -0.116 0.000 1.001 227 V HN 0.858 nan 8.190 nan 0.000 0.428 228 T N 0.260 114.811 114.554 -0.004 0.000 4.578 228 T HA 0.096 4.445 4.350 -0.001 0.000 0.236 228 T C 1.044 175.737 174.700 -0.013 0.000 1.038 228 T CA 0.381 62.483 62.100 0.003 0.000 1.067 228 T CB -0.210 68.662 68.868 0.006 0.000 1.390 228 T HN 0.810 nan 8.240 nan 0.000 1.076 229 S N 0.598 116.283 115.700 -0.024 0.000 2.818 229 S HA 0.429 4.898 4.470 -0.001 0.000 0.251 229 S C 1.447 176.007 174.600 -0.068 0.000 1.083 229 S CA 0.102 58.274 58.200 -0.046 0.000 0.871 229 S CB -0.288 62.876 63.200 -0.060 0.000 0.831 229 S HN 0.648 nan 8.310 nan 0.000 0.470 230 G N 1.268 110.035 108.800 -0.055 0.000 3.086 230 G HA2 0.429 4.389 3.960 -0.001 0.000 0.159 230 G HA3 0.429 4.389 3.960 -0.001 0.000 0.159 230 G C 0.632 175.459 174.900 -0.122 0.000 1.654 230 G CA -0.140 44.885 45.100 -0.124 0.000 1.078 230 G HN 0.245 nan 8.290 nan 0.000 0.558 231 F N 1.171 121.104 119.950 -0.028 0.000 2.005 231 F HA -0.035 4.492 4.527 -0.001 0.000 0.297 231 F C 2.196 177.989 175.800 -0.011 0.000 1.175 231 F CA 1.354 59.344 58.000 -0.016 0.000 1.192 231 F CB -1.400 37.594 39.000 -0.010 0.000 0.953 231 F HN -0.008 nan 8.300 nan 0.000 0.504 232 T N 3.611 118.315 114.554 0.251 0.000 2.765 232 T HA 0.091 4.441 4.350 -0.001 0.000 0.284 232 T C -2.026 172.709 174.700 0.060 0.000 0.946 232 T CA -0.927 61.247 62.100 0.122 0.000 1.185 232 T CB 0.140 69.078 68.868 0.117 0.000 0.887 232 T HN 0.012 nan 8.240 nan 0.000 0.532 233 P HA 0.195 nan 4.420 nan 0.000 0.276 233 P C 0.591 177.890 177.300 -0.002 0.000 1.261 233 P CA -0.701 62.403 63.100 0.006 0.000 0.800 233 P CB 1.057 32.757 31.700 -0.000 0.000 1.066 234 K N -0.231 120.167 120.400 -0.004 0.000 2.439 234 K HA -0.065 4.254 4.320 -0.001 0.000 0.197 234 K C 1.520 178.112 176.600 -0.013 0.000 1.041 234 K CA 1.559 57.843 56.287 -0.005 0.000 0.970 234 K CB -0.501 31.998 32.500 -0.001 0.000 0.773 234 K HN 0.351 nan 8.250 nan 0.000 0.479 235 S N 0.404 116.095 115.700 -0.015 0.000 2.414 235 S HA 0.051 4.521 4.470 -0.001 0.000 0.227 235 S C 2.250 176.830 174.600 -0.032 0.000 1.022 235 S CA 0.355 58.543 58.200 -0.020 0.000 0.958 235 S CB -0.071 63.120 63.200 -0.016 0.000 0.797 235 S HN 0.406 nan 8.310 nan 0.000 0.493 236 A N 1.578 124.374 122.820 -0.040 0.000 2.016 236 A HA 0.231 4.550 4.320 -0.001 0.000 0.217 236 A C 2.255 179.778 177.584 -0.101 0.000 1.162 236 A CA 0.978 52.974 52.037 -0.068 0.000 0.662 236 A CB -0.932 18.025 19.000 -0.070 0.000 0.812 236 A HN 0.409 nan 8.150 nan 0.000 0.450 237 V N 0.678 120.544 119.914 -0.081 0.000 2.317 237 V HA -0.237 3.883 4.120 -0.001 0.000 0.251 237 V C -0.011 176.031 176.094 -0.086 0.000 1.065 237 V CA 2.640 64.888 62.300 -0.087 0.000 1.049 237 V CB -1.762 30.039 31.823 -0.037 0.000 0.651 237 V HN 0.407 nan 8.190 nan 0.000 0.450 238 P HA -0.095 nan 4.420 nan 0.000 0.217 238 P C 1.594 178.855 177.300 -0.064 0.000 1.150 238 P CA 1.893 64.963 63.100 -0.051 0.000 0.832 238 P CB -0.215 31.464 31.700 -0.035 0.000 0.787 239 T N -3.989 110.517 114.554 -0.081 0.000 3.122 239 T HA 0.212 4.562 4.350 -0.001 0.000 0.250 239 T C 0.612 175.236 174.700 -0.126 0.000 1.067 239 T CA -0.201 61.849 62.100 -0.084 0.000 0.966 239 T CB -0.903 67.923 68.868 -0.069 0.000 1.002 239 T HN -0.097 nan 8.240 nan 0.000 0.542 240 L N 2.741 123.850 121.223 -0.190 0.000 2.485 240 L HA 0.155 4.495 4.340 -0.001 0.000 0.275 240 L C -0.358 176.409 176.870 -0.172 0.000 1.207 240 L CA -1.571 53.077 54.840 -0.320 0.000 0.855 240 L CB 0.131 41.881 42.059 -0.516 0.000 1.114 240 L HN 0.037 nan 8.230 nan 0.000 0.485 241 P HA -0.130 nan 4.420 nan 0.000 0.215 241 P C 0.272 177.586 177.300 0.025 0.000 1.163 241 P CA 1.493 64.590 63.100 -0.005 0.000 0.894 241 P CB -0.075 31.664 31.700 0.065 0.000 0.791 242 T N -4.036 110.570 114.554 0.086 0.000 2.993 242 T HA 0.479 4.828 4.350 -0.001 0.000 0.312 242 T C -3.140 171.640 174.700 0.133 0.000 1.115 242 T CA -2.058 60.092 62.100 0.083 0.000 1.027 242 T CB 2.376 71.291 68.868 0.079 0.000 1.116 242 T HN -0.071 nan 8.240 nan 0.000 0.464 243 P HA 0.355 nan 4.420 nan 0.000 0.274 243 P C -2.456 174.901 177.300 0.095 0.000 1.231 243 P CA -1.138 62.005 63.100 0.072 0.000 0.790 243 P CB -0.118 31.590 31.700 0.015 0.000 0.951 244 P HA 0.102 nan 4.420 nan 0.000 0.276 244 P C 0.854 178.140 177.300 -0.024 0.000 1.261 244 P CA -0.131 63.004 63.100 0.059 0.000 0.800 244 P CB 0.230 31.985 31.700 0.091 0.000 1.066 245 T N -0.812 113.698 114.554 -0.074 0.000 2.803 245 T HA -0.094 4.256 4.350 -0.001 0.000 0.269 245 T C 0.088 174.477 174.700 -0.519 0.000 1.052 245 T CA 1.839 63.783 62.100 -0.260 0.000 1.136 245 T CB -0.550 68.213 68.868 -0.175 0.000 0.864 245 T HN 0.450 nan 8.240 nan 0.000 0.467 246 Y N -1.587 118.758 120.300 0.076 0.000 2.581 246 Y HA 0.551 5.101 4.550 -0.001 0.000 0.337 246 Y C -0.847 175.097 175.900 0.073 0.000 1.108 246 Y CA -1.414 56.755 58.100 0.116 0.000 1.033 246 Y CB 1.752 40.354 38.460 0.236 0.000 1.318 246 Y HN -0.321 nan 8.280 nan 0.000 0.459 247 V N 2.728 122.794 119.914 0.253 0.000 2.656 247 V HA 0.782 4.901 4.120 -0.001 0.000 0.307 247 V C -1.082 175.101 176.094 0.149 0.000 1.051 247 V CA -0.783 61.605 62.300 0.147 0.000 0.893 247 V CB 1.947 33.827 31.823 0.094 0.000 0.999 247 V HN 0.570 nan 8.190 nan 0.000 0.426 248 V N 2.867 122.840 119.914 0.097 0.000 3.087 248 V HA 0.531 4.651 4.120 -0.001 0.000 0.306 248 V C -0.754 175.364 176.094 0.039 0.000 1.187 248 V CA -0.432 61.920 62.300 0.087 0.000 0.999 248 V CB 2.669 34.561 31.823 0.116 0.000 1.049 248 V HN 1.051 nan 8.190 nan 0.000 0.431 249 D N 2.106 122.527 120.400 0.034 0.000 2.424 249 D HA 0.350 4.989 4.640 -0.001 0.000 0.220 249 D C -0.028 176.274 176.300 0.003 0.000 1.150 249 D CA 0.325 54.333 54.000 0.013 0.000 0.831 249 D CB 0.785 41.594 40.800 0.015 0.000 0.981 249 D HN 0.531 nan 8.370 nan 0.000 0.500 250 S N -0.563 115.140 115.700 0.005 0.000 2.658 250 S HA 0.125 4.595 4.470 -0.001 0.000 0.312 250 S C 0.176 174.785 174.600 0.014 0.000 1.006 250 S CA -0.745 57.455 58.200 -0.001 0.000 0.855 250 S CB -0.090 63.121 63.200 0.019 0.000 1.053 250 S HN 0.056 nan 8.310 nan 0.000 0.455 251 L N 2.864 124.067 121.223 -0.033 0.000 2.447 251 L HA -0.048 4.291 4.340 -0.001 0.000 0.225 251 L C 1.681 178.675 176.870 0.207 0.000 1.148 251 L CA 0.894 55.730 54.840 -0.007 0.000 0.808 251 L CB -0.302 41.611 42.059 -0.243 0.000 0.928 251 L HN 0.655 nan 8.230 nan 0.000 0.448 252 D N 0.026 120.507 120.400 0.135 0.000 2.117 252 D HA -0.153 4.486 4.640 -0.001 0.000 0.198 252 D C 2.067 178.432 176.300 0.109 0.000 0.982 252 D CA 0.944 55.020 54.000 0.127 0.000 0.828 252 D CB 0.010 40.857 40.800 0.079 0.000 0.967 252 D HN 0.266 nan 8.370 nan 0.000 0.464 253 E N -0.185 120.073 120.200 0.096 0.000 2.331 253 E HA -0.142 4.208 4.350 -0.001 0.000 0.199 253 E C 0.868 177.518 176.600 0.084 0.000 1.008 253 E CA 0.242 56.686 56.400 0.073 0.000 0.843 253 E CB -0.131 29.612 29.700 0.073 0.000 0.761 253 E HN 0.471 nan 8.360 nan 0.000 0.507 254 W N 2.992 124.256 121.300 -0.061 0.000 2.351 254 W HA 0.202 4.861 4.660 -0.001 0.000 0.311 254 W C -0.369 176.005 176.519 -0.242 0.000 1.168 254 W CA -0.080 57.188 57.345 -0.129 0.000 1.200 254 W CB 0.862 30.268 29.460 -0.089 0.000 1.221 254 W HN -0.192 nan 8.180 nan 0.000 0.519 255 T N 2.425 116.424 114.554 -0.925 0.000 2.942 255 T HA 0.501 4.850 4.350 -0.001 0.000 0.289 255 T C -0.353 173.733 174.700 -1.022 0.000 1.044 255 T CA -0.669 61.006 62.100 -0.708 0.000 1.023 255 T CB 1.409 70.055 68.868 -0.371 0.000 1.123 255 T HN 0.248 nan 8.240 nan 0.000 0.512 256 F N 0.975 120.812 119.950 -0.188 0.000 2.949 256 F HA 0.331 4.857 4.527 -0.001 0.000 0.291 256 F C 1.348 177.123 175.800 -0.041 0.000 1.214 256 F CA -0.598 57.405 58.000 0.005 0.000 1.381 256 F CB -0.035 39.020 39.000 0.092 0.000 1.066 256 F HN 0.531 nan 8.300 nan 0.000 0.520 257 E N 0.176 120.313 120.200 -0.104 0.000 2.630 257 E HA 0.394 4.743 4.350 -0.001 0.000 0.218 257 E C 1.048 177.555 176.600 -0.155 0.000 0.977 257 E CA 0.147 56.497 56.400 -0.082 0.000 1.038 257 E CB 0.829 30.472 29.700 -0.096 0.000 1.051 257 E HN 0.400 nan 8.360 nan 0.000 0.487 258 G N 0.000 108.637 108.800 -0.271 0.000 5.446 258 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 258 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 258 G CA 0.000 44.927 45.100 -0.288 0.000 0.502 258 G HN 0.000 nan 8.290 nan 0.000 0.925