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 3gzj_1_A DATA FIRST_RESID 10 DATA SEQUENCE QKHFVLVHGG CLGAWIWYKL KPLLESAGHK VTAVDLSAAG INPRRLDEIH DATA SEQUENCE TFRDYSEPLM EVMASIPPDE KVVLLGHSFG GMSLGLAMET YPEKISVAVF DATA SEQUENCE MSAMMPDPNH SLTYPFEKYN EKCPADMMLD SQFSTYGNPE NPGMSMILGP DATA SEQUENCE QFMALKMFQN CSVEDLELAK MLTRPGSLFF QDLAKAKKFS TERYGSVKRA DATA SEQUENCE YIFCNEDKSF PVEFQKWFVE SVGADKVKEI KEADAMGMLS QPREVCKCLL DATA SEQUENCE DISD 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.111 176.000 0.185 0.000 1.003 10 Q CA 0.000 55.914 55.803 0.185 0.000 1.022 10 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 11 K N 1.967 122.521 120.400 0.256 0.000 2.400 11 K HA 0.404 4.724 4.320 -0.001 0.000 0.246 11 K C -1.359 175.136 176.600 -0.175 0.000 0.995 11 K CA -0.678 55.506 56.287 -0.171 0.000 0.840 11 K CB 1.655 33.777 32.500 -0.629 0.000 1.293 11 K HN 0.748 nan 8.250 nan 0.000 0.445 12 H N 1.462 120.286 119.070 -0.411 0.000 2.638 12 H HA 0.334 4.889 4.556 -0.001 0.000 0.303 12 H C -0.939 174.099 175.328 -0.482 0.000 1.034 12 H CA -0.633 55.232 56.048 -0.306 0.000 1.225 12 H CB 0.213 29.864 29.762 -0.184 0.000 1.394 12 H HN 0.248 nan 8.280 nan 0.000 0.477 13 F N 4.693 124.626 119.950 -0.028 0.000 2.445 13 F HA 0.168 4.694 4.527 -0.001 0.000 0.359 13 F C 0.048 175.671 175.800 -0.296 0.000 1.101 13 F CA -0.580 57.298 58.000 -0.204 0.000 1.177 13 F CB 0.960 39.845 39.000 -0.192 0.000 1.110 13 F HN 0.201 nan 8.300 nan 0.000 0.522 14 V N 5.735 125.487 119.914 -0.270 0.000 2.370 14 V HA 0.360 4.480 4.120 -0.001 0.000 0.283 14 V C -0.054 175.842 176.094 -0.330 0.000 1.023 14 V CA -0.754 61.363 62.300 -0.305 0.000 0.857 14 V CB 1.249 32.851 31.823 -0.369 0.000 0.985 14 V HN 0.522 nan 8.190 nan 0.000 0.443 15 L N 5.738 126.702 121.223 -0.433 0.000 2.296 15 L HA 0.697 5.037 4.340 -0.001 0.000 0.286 15 L C -0.703 175.904 176.870 -0.439 0.000 1.023 15 L CA -0.781 53.595 54.840 -0.774 0.000 0.812 15 L CB 1.830 42.931 42.059 -1.596 0.000 1.223 15 L HN 0.336 nan 8.230 nan 0.000 0.421 16 V N 1.595 121.415 119.914 -0.157 0.000 2.407 16 V HA 0.241 4.361 4.120 -0.001 0.000 0.291 16 V C -0.219 176.120 176.094 0.408 0.000 1.018 16 V CA -0.867 61.479 62.300 0.076 0.000 0.842 16 V CB 1.059 32.816 31.823 -0.109 0.000 0.996 16 V HN 0.840 nan 8.190 nan 0.000 0.426 17 H N 2.504 121.894 119.070 0.534 0.000 2.679 17 H HA 0.680 5.235 4.556 -0.001 0.000 0.369 17 H C 0.666 176.102 175.328 0.180 0.000 1.178 17 H CA 0.327 56.620 56.048 0.408 0.000 1.419 17 H CB 0.666 30.529 29.762 0.168 0.000 1.458 17 H HN 0.674 nan 8.280 nan 0.000 0.605 18 G N 0.186 109.052 108.800 0.110 0.000 2.516 18 G HA2 0.413 4.372 3.960 -0.001 0.000 0.276 18 G HA3 0.413 4.372 3.960 -0.001 0.000 0.276 18 G C 0.239 175.442 174.900 0.506 0.000 1.390 18 G CA -0.656 44.489 45.100 0.075 0.000 1.050 18 G HN 0.913 nan 8.290 nan 0.000 0.519 19 G N -3.034 106.046 108.800 0.467 0.000 2.483 19 G HA2 0.380 4.340 3.960 -0.001 0.000 0.248 19 G HA3 0.380 4.340 3.960 -0.001 0.000 0.248 19 G C 0.761 175.849 174.900 0.313 0.000 1.248 19 G CA 0.559 45.923 45.100 0.440 0.000 0.838 19 G HN 1.359 nan 8.290 nan 0.000 0.566 20 C N -0.158 119.303 119.300 0.269 0.000 4.473 20 C HA -0.128 4.332 4.460 -0.001 0.000 0.272 20 C C 1.003 176.133 174.990 0.233 0.000 1.434 20 C CA 0.225 59.367 59.018 0.207 0.000 1.761 20 C CB -2.743 25.099 27.740 0.169 0.000 1.564 20 C HN 0.567 nan 8.230 nan 0.000 0.725 21 L N -0.911 120.422 121.223 0.183 0.000 2.535 21 L HA 0.950 5.289 4.340 -0.001 0.000 0.259 21 L C 0.964 177.610 176.870 -0.372 0.000 1.263 21 L CA 0.904 55.750 54.840 0.010 0.000 1.282 21 L CB 0.188 42.203 42.059 -0.073 0.000 1.901 21 L HN 0.467 nan 8.230 nan 0.000 0.572 22 G N -1.965 106.352 108.800 -0.805 0.000 2.489 22 G HA2 0.452 4.412 3.960 -0.001 0.000 0.305 22 G HA3 0.452 4.412 3.960 -0.001 0.000 0.305 22 G C 0.109 174.694 174.900 -0.526 0.000 1.311 22 G CA 0.177 44.779 45.100 -0.829 0.000 0.813 22 G HN 0.594 nan 8.290 nan 0.000 0.480 23 A N -0.255 122.572 122.820 0.011 0.000 2.084 23 A HA -0.024 4.295 4.320 -0.001 0.000 0.221 23 A C 1.915 179.608 177.584 0.181 0.000 1.161 23 A CA 2.210 54.420 52.037 0.288 0.000 0.653 23 A CB -0.994 18.194 19.000 0.313 0.000 0.802 23 A HN 1.113 nan 8.150 nan 0.000 0.457 24 W N 0.776 122.151 121.300 0.125 0.000 2.611 24 W HA -0.058 4.602 4.660 -0.000 0.000 0.251 24 W C 1.425 178.040 176.519 0.161 0.000 1.265 24 W CA 0.844 58.263 57.345 0.123 0.000 1.295 24 W CB -1.084 28.393 29.460 0.028 0.000 1.129 24 W HN 0.531 nan 8.180 nan 0.000 0.630 25 I N -2.299 117.844 120.570 -0.711 0.000 2.614 25 I HA -0.048 4.122 4.170 -0.001 0.000 0.258 25 I C 1.434 177.291 176.117 -0.432 0.000 1.189 25 I CA 1.202 62.038 61.300 -0.773 0.000 1.462 25 I CB -0.964 36.279 38.000 -1.261 0.000 1.092 25 I HN -0.165 nan 8.210 nan 0.000 0.442 26 W N 1.085 122.380 121.300 -0.008 0.000 3.438 26 W HA 0.129 4.789 4.660 -0.001 0.000 0.322 26 W C 1.963 178.499 176.519 0.029 0.000 1.261 26 W CA -0.625 56.708 57.345 -0.020 0.000 1.788 26 W CB -0.477 28.981 29.460 -0.003 0.000 1.065 26 W HN 0.325 nan 8.180 nan 0.000 0.715 27 Y N -0.230 120.193 120.300 0.204 0.000 2.439 27 Y HA 0.090 4.639 4.550 -0.001 0.000 0.292 27 Y C 1.984 177.967 175.900 0.138 0.000 1.130 27 Y CA 1.073 59.284 58.100 0.185 0.000 1.254 27 Y CB -0.621 37.955 38.460 0.193 0.000 1.000 27 Y HN -0.134 nan 8.280 nan 0.000 0.554 28 K N -0.043 120.039 120.400 -0.529 0.000 2.211 28 K HA 0.076 4.395 4.320 -0.001 0.000 0.201 28 K C 1.737 178.255 176.600 -0.137 0.000 1.052 28 K CA 0.755 56.780 56.287 -0.436 0.000 0.973 28 K CB -0.015 32.139 32.500 -0.576 0.000 0.766 28 K HN 0.374 nan 8.250 nan 0.000 0.466 29 L N 0.917 122.120 121.223 -0.034 0.000 2.168 29 L HA 0.064 4.403 4.340 -0.001 0.000 0.203 29 L C 1.997 178.873 176.870 0.010 0.000 1.078 29 L CA 1.433 56.281 54.840 0.013 0.000 0.780 29 L CB -0.257 41.860 42.059 0.097 0.000 0.939 29 L HN -0.061 nan 8.230 nan 0.000 0.451 30 K N 0.204 120.646 120.400 0.069 0.000 2.034 30 K HA -0.180 4.139 4.320 -0.001 0.000 0.214 30 K C -0.623 176.000 176.600 0.039 0.000 1.051 30 K CA 2.239 58.556 56.287 0.051 0.000 0.931 30 K CB -1.187 31.378 32.500 0.108 0.000 0.715 30 K HN 0.306 nan 8.250 nan 0.000 0.446 31 P HA -0.203 nan 4.420 nan 0.000 0.216 31 P C 1.538 178.848 177.300 0.017 0.000 1.153 31 P CA 1.420 64.543 63.100 0.038 0.000 0.858 31 P CB -0.074 31.650 31.700 0.041 0.000 0.789 32 L N -1.236 119.985 121.223 -0.002 0.000 2.017 32 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 32 L C 2.806 179.669 176.870 -0.012 0.000 1.073 32 L CA 1.294 56.125 54.840 -0.015 0.000 0.745 32 L CB -0.812 41.225 42.059 -0.037 0.000 0.894 32 L HN -0.102 nan 8.230 nan 0.000 0.432 33 L N -0.803 120.400 121.223 -0.034 0.000 2.083 33 L HA -0.214 4.125 4.340 -0.001 0.000 0.209 33 L C 2.393 179.327 176.870 0.107 0.000 1.083 33 L CA 1.224 56.062 54.840 -0.004 0.000 0.752 33 L CB -0.400 41.566 42.059 -0.155 0.000 0.899 33 L HN 0.287 nan 8.230 nan 0.000 0.433 34 E N -0.378 119.858 120.200 0.060 0.000 2.107 34 E HA -0.158 4.191 4.350 -0.001 0.000 0.191 34 E C 2.248 178.853 176.600 0.008 0.000 0.982 34 E CA 1.274 57.702 56.400 0.048 0.000 0.809 34 E CB 0.022 29.746 29.700 0.041 0.000 0.756 34 E HN 0.455 nan 8.360 nan 0.000 0.459 35 S N 0.272 115.977 115.700 0.008 0.000 2.515 35 S HA 0.042 4.511 4.470 -0.001 0.000 0.231 35 S C 1.831 176.419 174.600 -0.020 0.000 0.987 35 S CA 0.638 58.834 58.200 -0.006 0.000 0.936 35 S CB 0.251 63.452 63.200 0.001 0.000 0.766 35 S HN 0.217 nan 8.310 nan 0.000 0.528 36 A N 0.435 123.247 122.820 -0.015 0.000 2.275 36 A HA 0.620 4.940 4.320 -0.001 0.000 0.212 36 A C 1.511 178.956 177.584 -0.231 0.000 1.201 36 A CA 0.297 52.310 52.037 -0.039 0.000 0.843 36 A CB -0.715 18.330 19.000 0.075 0.000 0.873 36 A HN 1.527 nan 8.150 nan 0.000 0.492 37 G N -0.418 108.245 108.800 -0.228 0.000 2.141 37 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.195 37 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.195 37 G C -0.221 174.426 174.900 -0.421 0.000 1.012 37 G CA 0.043 44.962 45.100 -0.302 0.000 0.696 37 G HN 0.671 nan 8.290 nan 0.000 0.508 38 H N -0.688 118.431 119.070 0.082 0.000 2.710 38 H HA 0.563 5.119 4.556 -0.001 0.000 0.361 38 H C 0.090 175.484 175.328 0.109 0.000 1.175 38 H CA -0.606 55.523 56.048 0.135 0.000 1.206 38 H CB 1.869 31.837 29.762 0.344 0.000 1.750 38 H HN 0.254 nan 8.280 nan 0.000 0.553 39 K N 1.169 121.704 120.400 0.225 0.000 2.174 39 K HA 0.456 4.776 4.320 -0.001 0.000 0.275 39 K C -1.170 175.578 176.600 0.247 0.000 1.015 39 K CA -0.437 55.903 56.287 0.088 0.000 0.933 39 K CB 0.699 33.111 32.500 -0.146 0.000 1.025 39 K HN 0.267 nan 8.250 nan 0.000 0.463 40 V N 2.620 122.638 119.914 0.174 0.000 2.760 40 V HA 0.347 4.467 4.120 -0.001 0.000 0.309 40 V C -1.003 175.181 176.094 0.149 0.000 1.077 40 V CA -0.885 61.534 62.300 0.199 0.000 0.910 40 V CB 2.254 34.139 31.823 0.103 0.000 1.008 40 V HN 0.902 nan 8.190 nan 0.000 0.424 41 T N 3.406 118.043 114.554 0.139 0.000 2.841 41 T HA 0.737 5.086 4.350 -0.001 0.000 0.285 41 T C -0.261 174.410 174.700 -0.047 0.000 0.991 41 T CA -0.346 61.803 62.100 0.081 0.000 0.966 41 T CB 1.646 70.608 68.868 0.157 0.000 0.962 41 T HN 0.975 nan 8.240 nan 0.000 0.438 42 A N 3.058 125.877 122.820 -0.002 0.000 2.285 42 A HA 0.741 5.060 4.320 -0.001 0.000 0.310 42 A C -0.154 177.494 177.584 0.107 0.000 1.266 42 A CA -0.681 51.364 52.037 0.014 0.000 0.832 42 A CB 0.832 19.925 19.000 0.156 0.000 1.163 42 A HN 0.703 nan 8.150 nan 0.000 0.499 43 V N 2.677 122.646 119.914 0.092 0.000 2.644 43 V HA 0.338 4.457 4.120 -0.001 0.000 0.295 43 V C -0.690 175.532 176.094 0.214 0.000 1.053 43 V CA -0.555 61.801 62.300 0.093 0.000 0.987 43 V CB 1.532 33.348 31.823 -0.012 0.000 1.006 43 V HN 0.860 nan 8.190 nan 0.000 0.472 44 D N 5.353 125.864 120.400 0.184 0.000 2.232 44 D HA 0.376 5.015 4.640 -0.001 0.000 0.242 44 D C -0.032 176.371 176.300 0.171 0.000 1.093 44 D CA 0.043 54.193 54.000 0.249 0.000 0.845 44 D CB 1.641 42.546 40.800 0.175 0.000 1.124 44 D HN 0.392 nan 8.370 nan 0.000 0.467 45 L N 0.994 122.376 121.223 0.266 0.000 2.466 45 L HA 0.174 4.514 4.340 -0.001 0.000 0.257 45 L C 0.984 177.857 176.870 0.004 0.000 1.189 45 L CA -0.525 54.239 54.840 -0.126 0.000 0.813 45 L CB 0.516 42.174 42.059 -0.668 0.000 1.118 45 L HN 0.206 nan 8.230 nan 0.000 0.471 46 S N 1.185 116.844 115.700 -0.068 0.000 2.546 46 S HA 0.166 4.636 4.470 -0.001 0.000 0.290 46 S C 0.845 175.619 174.600 0.290 0.000 1.290 46 S CA 0.241 58.512 58.200 0.117 0.000 1.069 46 S CB 0.739 63.999 63.200 0.100 0.000 0.846 46 S HN 0.867 nan 8.310 nan 0.000 0.495 47 A N 0.755 123.698 122.820 0.204 0.000 2.832 47 A HA -0.006 4.313 4.320 -0.001 0.000 0.280 47 A C 0.448 178.161 177.584 0.215 0.000 1.464 47 A CA 0.821 52.968 52.037 0.184 0.000 0.804 47 A CB -1.987 17.099 19.000 0.144 0.000 1.020 47 A HN 1.571 nan 8.150 nan 0.000 0.563 48 A N -1.694 121.266 122.820 0.233 0.000 2.413 48 A HA 0.972 5.292 4.320 -0.001 0.000 0.307 48 A C 1.520 179.192 177.584 0.145 0.000 1.087 48 A CA 0.910 53.071 52.037 0.207 0.000 0.750 48 A CB 0.619 19.792 19.000 0.287 0.000 1.296 48 A HN 2.534 nan 8.150 nan 0.000 0.423 49 G N 0.270 109.164 108.800 0.156 0.000 2.611 49 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.301 49 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.301 49 G C 0.735 175.717 174.900 0.136 0.000 1.233 49 G CA 1.293 46.526 45.100 0.222 0.000 0.993 49 G HN 2.180 nan 8.290 nan 0.000 0.553 50 I N -0.256 120.389 120.570 0.125 0.000 3.891 50 I HA 0.363 4.532 4.170 -0.001 0.000 0.331 50 I C 0.668 176.830 176.117 0.076 0.000 1.406 50 I CA -0.057 61.289 61.300 0.077 0.000 1.139 50 I CB -0.023 38.012 38.000 0.059 0.000 1.056 50 I HN 0.432 nan 8.210 nan 0.000 0.399 51 N N 3.971 122.727 118.700 0.093 0.000 2.454 51 N HA 0.042 4.782 4.740 -0.001 0.000 0.260 51 N C -1.226 174.324 175.510 0.067 0.000 1.218 51 N CA -0.801 52.298 53.050 0.082 0.000 0.904 51 N CB 1.120 39.665 38.487 0.097 0.000 1.065 51 N HN 0.138 nan 8.380 nan 0.000 0.462 52 P HA -0.039 nan 4.420 nan 0.000 0.223 52 P C -0.029 177.298 177.300 0.045 0.000 1.151 52 P CA 0.739 63.864 63.100 0.043 0.000 0.787 52 P CB 0.327 32.048 31.700 0.035 0.000 0.788 53 R N 0.734 121.267 120.500 0.055 0.000 2.679 53 R HA 0.180 4.520 4.340 -0.001 0.000 0.268 53 R C 0.873 177.205 176.300 0.054 0.000 1.044 53 R CA 0.344 56.480 56.100 0.058 0.000 1.105 53 R CB 0.031 30.375 30.300 0.072 0.000 0.989 53 R HN 0.136 nan 8.270 nan 0.000 0.447 54 R N 1.675 122.198 120.500 0.039 0.000 2.536 54 R HA 0.131 4.471 4.340 -0.001 0.000 0.279 54 R C 1.014 177.303 176.300 -0.017 0.000 1.001 54 R CA -0.780 55.327 56.100 0.011 0.000 1.027 54 R CB 0.692 30.994 30.300 0.003 0.000 1.096 54 R HN 0.372 nan 8.270 nan 0.000 0.502 55 L N 2.319 123.494 121.223 -0.081 0.000 1.990 55 L HA -0.239 4.100 4.340 -0.001 0.000 0.213 55 L C 1.621 178.317 176.870 -0.291 0.000 1.072 55 L CA 2.206 56.930 54.840 -0.193 0.000 0.755 55 L CB -0.529 41.323 42.059 -0.346 0.000 0.889 55 L HN 0.805 nan 8.230 nan 0.000 0.432 56 D N -0.666 119.573 120.400 -0.269 0.000 2.392 56 D HA -0.213 4.426 4.640 -0.001 0.000 0.228 56 D C 1.376 177.728 176.300 0.087 0.000 1.003 56 D CA 1.067 54.991 54.000 -0.126 0.000 0.917 56 D CB -0.488 40.338 40.800 0.042 0.000 0.890 56 D HN 0.793 nan 8.370 nan 0.000 0.532 57 E N 0.226 120.445 120.200 0.032 0.000 2.498 57 E HA 0.099 4.448 4.350 -0.001 0.000 0.203 57 E C 0.265 176.931 176.600 0.111 0.000 1.013 57 E CA -0.325 56.159 56.400 0.139 0.000 0.927 57 E CB 0.093 29.866 29.700 0.121 0.000 1.012 57 E HN 0.257 nan 8.360 nan 0.000 0.482 58 I N 2.659 123.215 120.570 -0.024 0.000 2.388 58 I HA 0.202 4.372 4.170 -0.001 0.000 0.281 58 I C 0.513 176.688 176.117 0.097 0.000 1.046 58 I CA -0.685 60.675 61.300 0.101 0.000 1.187 58 I CB 0.761 38.904 38.000 0.239 0.000 1.351 58 I HN 0.116 nan 8.210 nan 0.000 0.472 59 H N 2.764 122.074 119.070 0.400 0.000 2.654 59 H HA 0.118 4.674 4.556 -0.001 0.000 0.264 59 H C 0.979 176.542 175.328 0.392 0.000 0.954 59 H CA 0.323 56.620 56.048 0.415 0.000 1.199 59 H CB 0.798 30.698 29.762 0.230 0.000 1.446 59 H HN 0.509 nan 8.280 nan 0.000 0.516 60 T N -2.699 112.017 114.554 0.270 0.000 2.945 60 T HA 0.168 4.518 4.350 -0.001 0.000 0.286 60 T C 0.752 175.251 174.700 -0.336 0.000 1.025 60 T CA -0.856 61.300 62.100 0.094 0.000 1.039 60 T CB 1.764 70.685 68.868 0.088 0.000 1.068 60 T HN 0.019 nan 8.240 nan 0.000 0.497 61 F N 0.996 120.682 119.950 -0.440 0.000 2.367 61 F HA 0.254 4.780 4.527 -0.001 0.000 0.298 61 F C 2.526 178.196 175.800 -0.217 0.000 1.094 61 F CA 0.580 58.248 58.000 -0.553 0.000 1.409 61 F CB -0.115 38.782 39.000 -0.170 0.000 1.064 61 F HN 0.594 nan 8.300 nan 0.000 0.528 62 R N 0.314 120.725 120.500 -0.149 0.000 2.075 62 R HA -0.149 4.190 4.340 -0.001 0.000 0.232 62 R C 1.810 177.976 176.300 -0.223 0.000 1.126 62 R CA 1.840 57.839 56.100 -0.168 0.000 0.963 62 R CB -0.435 29.862 30.300 -0.004 0.000 0.858 62 R HN 0.224 nan 8.270 nan 0.000 0.435 63 D N -0.465 119.839 120.400 -0.160 0.000 2.092 63 D HA -0.226 4.414 4.640 -0.001 0.000 0.193 63 D C 1.547 177.762 176.300 -0.142 0.000 0.994 63 D CA 1.229 55.168 54.000 -0.102 0.000 0.828 63 D CB -0.481 40.310 40.800 -0.015 0.000 0.963 63 D HN 0.201 nan 8.370 nan 0.000 0.450 64 Y N 1.740 121.787 120.300 -0.422 0.000 2.081 64 Y HA -0.241 4.309 4.550 -0.001 0.000 0.280 64 Y C 2.210 177.882 175.900 -0.380 0.000 1.163 64 Y CA 1.786 59.654 58.100 -0.386 0.000 1.135 64 Y CB -0.493 37.570 38.460 -0.662 0.000 0.970 64 Y HN -0.121 nan 8.280 nan 0.000 0.498 65 S N -0.003 115.249 115.700 -0.746 0.000 2.607 65 S HA -0.074 4.396 4.470 -0.001 0.000 0.224 65 S C 1.594 175.961 174.600 -0.388 0.000 0.969 65 S CA 0.684 58.465 58.200 -0.698 0.000 0.927 65 S CB -0.230 62.519 63.200 -0.750 0.000 0.772 65 S HN 0.422 nan 8.310 nan 0.000 0.533 66 E N 2.584 122.613 120.200 -0.286 0.000 2.097 66 E HA -0.112 4.237 4.350 -0.001 0.000 0.196 66 E C -1.004 175.517 176.600 -0.132 0.000 1.000 66 E CA 1.617 57.921 56.400 -0.159 0.000 0.804 66 E CB -1.083 28.556 29.700 -0.101 0.000 0.740 66 E HN 0.359 nan 8.360 nan 0.000 0.454 67 P HA -0.087 nan 4.420 nan 0.000 0.221 67 P C 1.375 178.600 177.300 -0.125 0.000 1.150 67 P CA 0.636 63.671 63.100 -0.107 0.000 0.800 67 P CB -0.035 31.616 31.700 -0.082 0.000 0.787 68 L N -1.244 119.874 121.223 -0.176 0.000 2.046 68 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 68 L C 2.046 178.823 176.870 -0.155 0.000 1.077 68 L CA 2.093 56.828 54.840 -0.174 0.000 0.747 68 L CB -1.171 40.764 42.059 -0.207 0.000 0.896 68 L HN -0.108 nan 8.230 nan 0.000 0.432 69 M N -1.076 118.451 119.600 -0.122 0.000 2.254 69 M HA -0.139 4.341 4.480 -0.001 0.000 0.265 69 M C 2.147 178.392 176.300 -0.091 0.000 1.066 69 M CA 1.230 56.494 55.300 -0.060 0.000 1.123 69 M CB -1.052 31.554 32.600 0.010 0.000 1.388 69 M HN 0.345 nan 8.290 nan 0.000 0.425 70 E N -0.038 120.111 120.200 -0.085 0.000 2.110 70 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 70 E C 2.127 178.658 176.600 -0.115 0.000 0.988 70 E CA 1.129 57.482 56.400 -0.077 0.000 0.804 70 E CB 0.073 29.741 29.700 -0.054 0.000 0.745 70 E HN 0.234 nan 8.360 nan 0.000 0.458 71 V N 0.912 120.744 119.914 -0.137 0.000 2.307 71 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 71 V C 2.230 178.184 176.094 -0.234 0.000 1.045 71 V CA 1.300 63.512 62.300 -0.146 0.000 1.024 71 V CB -0.297 31.448 31.823 -0.129 0.000 0.651 71 V HN 0.351 nan 8.190 nan 0.000 0.449 72 M N 0.061 119.444 119.600 -0.362 0.000 2.175 72 M HA -0.058 4.422 4.480 -0.001 0.000 0.264 72 M C 2.359 178.150 176.300 -0.847 0.000 1.063 72 M CA 2.002 56.921 55.300 -0.636 0.000 1.119 72 M CB -1.478 30.609 32.600 -0.855 0.000 1.377 72 M HN 0.397 nan 8.290 nan 0.000 0.415 73 A N 0.218 122.643 122.820 -0.659 0.000 2.121 73 A HA -0.065 4.254 4.320 -0.001 0.000 0.218 73 A C 2.178 179.661 177.584 -0.169 0.000 1.154 73 A CA 1.795 53.638 52.037 -0.324 0.000 0.679 73 A CB -0.663 18.300 19.000 -0.061 0.000 0.795 73 A HN 0.592 nan 8.150 nan 0.000 0.458 74 S N -0.775 114.824 115.700 -0.168 0.000 2.572 74 S HA 0.308 4.777 4.470 -0.001 0.000 0.228 74 S C 0.247 174.800 174.600 -0.078 0.000 0.963 74 S CA -0.519 57.627 58.200 -0.091 0.000 0.939 74 S CB -0.269 62.892 63.200 -0.064 0.000 0.804 74 S HN 0.194 nan 8.310 nan 0.000 0.480 75 I N 4.226 124.725 120.570 -0.117 0.000 2.452 75 I HA 0.330 4.499 4.170 -0.001 0.000 0.287 75 I C -2.190 173.896 176.117 -0.053 0.000 1.079 75 I CA -2.447 58.806 61.300 -0.078 0.000 1.387 75 I CB -0.377 37.549 38.000 -0.124 0.000 1.404 75 I HN 0.108 nan 8.210 nan 0.000 0.522 76 P HA 0.144 nan 4.420 nan 0.000 0.270 76 P C -2.034 175.252 177.300 -0.023 0.000 1.223 76 P CA -1.181 61.904 63.100 -0.026 0.000 0.785 76 P CB -0.140 31.546 31.700 -0.024 0.000 0.923 77 P HA -0.223 nan 4.420 nan 0.000 0.217 77 P C 1.238 178.528 177.300 -0.016 0.000 1.151 77 P CA 1.559 64.652 63.100 -0.011 0.000 0.849 77 P CB -0.083 31.613 31.700 -0.007 0.000 0.787 78 D N -0.802 119.587 120.400 -0.019 0.000 2.264 78 D HA -0.099 4.541 4.640 -0.001 0.000 0.208 78 D C 0.786 177.070 176.300 -0.027 0.000 0.966 78 D CA 0.612 54.599 54.000 -0.021 0.000 0.864 78 D CB 0.172 40.959 40.800 -0.021 0.000 0.933 78 D HN 0.310 nan 8.370 nan 0.000 0.499 79 E N -0.050 120.132 120.200 -0.030 0.000 2.232 79 E HA 0.334 4.683 4.350 -0.001 0.000 0.264 79 E C -0.756 175.811 176.600 -0.054 0.000 0.973 79 E CA -0.663 55.715 56.400 -0.037 0.000 0.849 79 E CB 1.436 31.122 29.700 -0.023 0.000 1.198 79 E HN -0.183 nan 8.360 nan 0.000 0.407 80 K N 0.741 121.096 120.400 -0.074 0.000 2.443 80 K HA 0.467 4.787 4.320 -0.001 0.000 0.251 80 K C -0.986 175.517 176.600 -0.162 0.000 0.972 80 K CA -1.016 55.204 56.287 -0.111 0.000 0.833 80 K CB 2.253 34.687 32.500 -0.110 0.000 1.317 80 K HN 0.442 nan 8.250 nan 0.000 0.441 81 V N -1.828 117.951 119.914 -0.226 0.000 2.815 81 V HA 0.581 4.701 4.120 -0.001 0.000 0.314 81 V C -0.377 175.514 176.094 -0.338 0.000 1.064 81 V CA -0.937 61.157 62.300 -0.343 0.000 0.952 81 V CB 1.747 33.293 31.823 -0.462 0.000 1.020 81 V HN 0.442 nan 8.190 nan 0.000 0.439 82 V N 4.617 124.267 119.914 -0.439 0.000 2.432 82 V HA 0.440 4.559 4.120 -0.001 0.000 0.275 82 V C 0.113 176.064 176.094 -0.239 0.000 1.043 82 V CA -0.320 61.784 62.300 -0.326 0.000 0.925 82 V CB 1.002 32.588 31.823 -0.395 0.000 0.985 82 V HN 0.762 nan 8.190 nan 0.000 0.466 83 L N 5.515 126.606 121.223 -0.219 0.000 2.322 83 L HA 0.601 4.941 4.340 -0.001 0.000 0.279 83 L C -0.636 176.091 176.870 -0.238 0.000 1.036 83 L CA -0.625 54.067 54.840 -0.246 0.000 0.807 83 L CB 1.599 43.488 42.059 -0.283 0.000 1.226 83 L HN 0.423 nan 8.230 nan 0.000 0.433 84 L N 2.238 123.305 121.223 -0.259 0.000 2.349 84 L HA 0.856 5.196 4.340 -0.001 0.000 0.278 84 L C -0.203 176.545 176.870 -0.202 0.000 0.996 84 L CA 0.063 54.756 54.840 -0.245 0.000 0.825 84 L CB 1.556 43.450 42.059 -0.277 0.000 1.243 84 L HN 0.560 nan 8.230 nan 0.000 0.412 85 G N 2.442 111.158 108.800 -0.141 0.000 2.533 85 G HA2 0.642 4.601 3.960 -0.001 0.000 0.304 85 G HA3 0.642 4.601 3.960 -0.001 0.000 0.304 85 G C -1.774 173.234 174.900 0.180 0.000 1.263 85 G CA -0.483 44.628 45.100 0.018 0.000 0.964 85 G HN 0.984 nan 8.290 nan 0.000 0.479 86 H N -1.048 118.127 119.070 0.174 0.000 2.895 86 H HA 0.788 5.343 4.556 -0.001 0.000 0.373 86 H C 0.638 176.086 175.328 0.200 0.000 1.174 86 H CA 0.055 56.203 56.048 0.167 0.000 1.144 86 H CB 1.688 31.534 29.762 0.140 0.000 1.793 86 H HN 0.869 nan 8.280 nan 0.000 0.551 87 S N 0.408 116.120 115.700 0.020 0.000 3.927 87 S HA -0.366 4.103 4.470 -0.001 0.000 0.618 87 S C 1.060 175.720 174.600 0.100 0.000 2.201 87 S CA 1.381 59.604 58.200 0.039 0.000 4.160 87 S CB -1.363 61.806 63.200 -0.051 0.000 0.266 87 S HN 0.794 nan 8.310 nan 0.000 0.760 88 F N 2.954 122.895 119.950 -0.015 0.000 2.346 88 F HA 0.062 4.588 4.527 -0.001 0.000 0.301 88 F C 2.087 178.004 175.800 0.194 0.000 1.070 88 F CA 1.837 59.925 58.000 0.147 0.000 1.407 88 F CB -1.118 38.016 39.000 0.224 0.000 1.072 88 F HN 0.463 nan 8.300 nan 0.000 0.543 89 G N -0.239 108.592 108.800 0.052 0.000 2.450 89 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.220 89 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.220 89 G C 2.050 176.951 174.900 0.002 0.000 1.130 89 G CA 0.689 45.773 45.100 -0.026 0.000 0.760 89 G HN 0.567 nan 8.290 nan 0.000 0.557 90 G N 0.850 109.706 108.800 0.094 0.000 2.469 90 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.220 90 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.220 90 G C 1.799 176.869 174.900 0.283 0.000 1.136 90 G CA 1.242 46.493 45.100 0.252 0.000 0.759 90 G HN 0.319 nan 8.290 nan 0.000 0.562 91 M N 1.096 120.792 119.600 0.160 0.000 2.213 91 M HA -0.006 4.474 4.480 -0.001 0.000 0.263 91 M C 2.675 179.171 176.300 0.326 0.000 1.062 91 M CA 1.065 56.457 55.300 0.153 0.000 1.105 91 M CB -1.060 31.436 32.600 -0.174 0.000 1.385 91 M HN 0.180 nan 8.290 nan 0.000 0.417 92 S N 0.703 116.567 115.700 0.274 0.000 2.395 92 S HA -0.015 4.455 4.470 -0.001 0.000 0.225 92 S C 1.907 176.550 174.600 0.073 0.000 1.027 92 S CA 0.548 58.869 58.200 0.202 0.000 0.965 92 S CB -0.150 63.008 63.200 -0.070 0.000 0.812 92 S HN 0.223 nan 8.310 nan 0.000 0.482 93 L N 2.052 123.280 121.223 0.009 0.000 1.990 93 L HA -0.096 4.243 4.340 -0.001 0.000 0.213 93 L C 2.604 179.502 176.870 0.046 0.000 1.072 93 L CA 1.991 56.780 54.840 -0.085 0.000 0.755 93 L CB -1.545 40.303 42.059 -0.353 0.000 0.889 93 L HN 0.386 nan 8.230 nan 0.000 0.432 94 G N -0.852 108.094 108.800 0.244 0.000 2.513 94 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.219 94 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.219 94 G C 1.643 176.301 174.900 -0.405 0.000 1.160 94 G CA 1.197 46.401 45.100 0.173 0.000 0.767 94 G HN 0.337 nan 8.290 nan 0.000 0.571 95 L N 1.210 122.401 121.223 -0.053 0.000 2.083 95 L HA 0.186 4.526 4.340 -0.001 0.000 0.209 95 L C 3.115 179.959 176.870 -0.042 0.000 1.083 95 L CA 1.969 56.802 54.840 -0.010 0.000 0.752 95 L CB -0.659 41.576 42.059 0.294 0.000 0.899 95 L HN 0.264 nan 8.230 nan 0.000 0.433 96 A N -0.916 121.899 122.820 -0.009 0.000 1.873 96 A HA -0.229 4.091 4.320 -0.001 0.000 0.215 96 A C 2.248 179.839 177.584 0.012 0.000 1.186 96 A CA 2.115 54.171 52.037 0.032 0.000 0.616 96 A CB -0.508 18.466 19.000 -0.043 0.000 0.823 96 A HN 0.478 nan 8.150 nan 0.000 0.442 97 M N -1.254 118.300 119.600 -0.076 0.000 2.175 97 M HA -0.111 4.368 4.480 -0.001 0.000 0.264 97 M C 2.089 178.318 176.300 -0.120 0.000 1.063 97 M CA 1.741 56.970 55.300 -0.117 0.000 1.119 97 M CB -0.196 32.281 32.600 -0.205 0.000 1.377 97 M HN 0.495 nan 8.290 nan 0.000 0.415 98 E N 0.173 120.256 120.200 -0.195 0.000 2.077 98 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 98 E C 1.708 178.235 176.600 -0.121 0.000 0.989 98 E CA 1.954 58.259 56.400 -0.159 0.000 0.800 98 E CB -0.100 29.436 29.700 -0.274 0.000 0.746 98 E HN 0.380 nan 8.360 nan 0.000 0.452 99 T N -1.212 113.250 114.554 -0.154 0.000 2.978 99 T HA -0.019 4.331 4.350 -0.001 0.000 0.262 99 T C -0.033 174.316 174.700 -0.586 0.000 1.063 99 T CA 0.852 62.749 62.100 -0.338 0.000 1.140 99 T CB -0.107 68.566 68.868 -0.324 0.000 0.886 99 T HN 0.134 nan 8.240 nan 0.000 0.470 100 Y N 0.750 121.009 120.300 -0.069 0.000 2.473 100 Y HA 0.302 4.851 4.550 -0.001 0.000 0.345 100 Y C -1.982 173.867 175.900 -0.086 0.000 0.932 100 Y CA -2.701 55.355 58.100 -0.072 0.000 1.124 100 Y CB 0.989 39.400 38.460 -0.082 0.000 1.162 100 Y HN 0.074 nan 8.280 nan 0.000 0.629 101 P HA -0.211 nan 4.420 nan 0.000 0.217 101 P C 1.263 178.545 177.300 -0.030 0.000 1.150 101 P CA 1.673 64.751 63.100 -0.035 0.000 0.832 101 P CB 0.416 32.087 31.700 -0.050 0.000 0.787 102 E N 0.138 120.333 120.200 -0.009 0.000 2.478 102 E HA -0.132 4.218 4.350 -0.001 0.000 0.198 102 E C 1.082 177.672 176.600 -0.016 0.000 1.046 102 E CA 0.921 57.313 56.400 -0.014 0.000 0.870 102 E CB -0.490 29.207 29.700 -0.004 0.000 0.818 102 E HN 0.118 nan 8.360 nan 0.000 0.527 103 K N 0.606 121.004 120.400 -0.002 0.000 2.374 103 K HA 0.336 4.655 4.320 -0.001 0.000 0.196 103 K C 0.314 176.856 176.600 -0.096 0.000 1.023 103 K CA -0.075 56.188 56.287 -0.040 0.000 1.103 103 K CB 0.537 33.016 32.500 -0.036 0.000 0.848 103 K HN 0.231 nan 8.250 nan 0.000 0.528 104 I N 0.932 121.447 120.570 -0.092 0.000 2.418 104 I HA 0.066 4.235 4.170 -0.001 0.000 0.287 104 I C 1.274 177.321 176.117 -0.117 0.000 1.008 104 I CA -0.335 60.888 61.300 -0.129 0.000 1.104 104 I CB 2.105 40.027 38.000 -0.131 0.000 1.264 104 I HN -0.118 nan 8.210 nan 0.000 0.438 105 S N 4.787 120.406 115.700 -0.134 0.000 2.377 105 S HA 0.089 4.558 4.470 -0.001 0.000 0.223 105 S C 0.554 175.093 174.600 -0.102 0.000 1.030 105 S CA 0.284 58.416 58.200 -0.113 0.000 0.970 105 S CB 0.440 63.566 63.200 -0.124 0.000 0.830 105 S HN 0.430 nan 8.310 nan 0.000 0.473 106 V N 0.639 120.483 119.914 -0.116 0.000 2.808 106 V HA 0.749 4.868 4.120 -0.001 0.000 0.308 106 V C -1.220 174.806 176.094 -0.114 0.000 1.099 106 V CA -0.582 61.666 62.300 -0.088 0.000 0.920 106 V CB 1.576 33.363 31.823 -0.059 0.000 1.014 106 V HN 0.641 nan 8.190 nan 0.000 0.425 107 A N 6.070 128.832 122.820 -0.097 0.000 2.260 107 A HA 0.786 5.106 4.320 -0.001 0.000 0.308 107 A C -0.747 176.738 177.584 -0.166 0.000 1.254 107 A CA -0.421 51.504 52.037 -0.187 0.000 0.874 107 A CB 1.087 19.968 19.000 -0.200 0.000 1.153 107 A HN 1.085 nan 8.150 nan 0.000 0.527 108 V N 2.980 122.721 119.914 -0.288 0.000 2.370 108 V HA 0.434 4.554 4.120 -0.001 0.000 0.283 108 V C -0.930 174.963 176.094 -0.336 0.000 1.023 108 V CA -0.173 62.022 62.300 -0.175 0.000 0.857 108 V CB 0.640 32.398 31.823 -0.107 0.000 0.985 108 V HN 0.702 nan 8.190 nan 0.000 0.443 109 F N 4.846 124.681 119.950 -0.192 0.000 2.403 109 F HA 0.599 5.126 4.527 -0.001 0.000 0.355 109 F C 0.138 175.607 175.800 -0.552 0.000 1.119 109 F CA -0.453 57.377 58.000 -0.283 0.000 1.007 109 F CB 1.661 40.498 39.000 -0.271 0.000 1.194 109 F HN 0.409 nan 8.300 nan 0.000 0.443 110 M N 3.106 122.614 119.600 -0.155 0.000 2.149 110 M HA 0.325 4.805 4.480 -0.001 0.000 0.342 110 M C 0.494 176.775 176.300 -0.031 0.000 1.068 110 M CA -0.099 55.101 55.300 -0.167 0.000 0.991 110 M CB 1.233 33.834 32.600 0.001 0.000 1.596 110 M HN 0.565 nan 8.290 nan 0.000 0.439 111 S N 3.223 118.884 115.700 -0.065 0.000 3.317 111 S HA -0.132 4.338 4.470 -0.001 0.000 0.358 111 S C -0.574 174.306 174.600 0.467 0.000 0.945 111 S CA 0.691 58.983 58.200 0.153 0.000 1.279 111 S CB -1.123 62.192 63.200 0.191 0.000 0.905 111 S HN 0.960 nan 8.310 nan 0.000 0.507 112 A N 3.157 126.245 122.820 0.446 0.000 2.515 112 A HA 0.809 5.129 4.320 -0.001 0.000 0.296 112 A C 0.088 177.818 177.584 0.243 0.000 1.094 112 A CA -0.826 51.441 52.037 0.383 0.000 0.718 112 A CB 1.038 20.206 19.000 0.279 0.000 1.307 112 A HN 0.833 nan 8.150 nan 0.000 0.408 113 M N 1.088 120.592 119.600 -0.160 0.000 2.217 113 M HA 0.532 5.012 4.480 -0.001 0.000 0.354 113 M C -0.875 175.244 176.300 -0.302 0.000 1.225 113 M CA 0.436 55.302 55.300 -0.723 0.000 1.137 113 M CB 0.185 32.344 32.600 -0.735 0.000 1.576 113 M HN 0.720 nan 8.290 nan 0.000 0.461 114 M N 5.563 124.872 119.600 -0.486 0.000 2.072 114 M HA 0.479 4.958 4.480 -0.001 0.000 0.331 114 M C -2.429 173.908 176.300 0.062 0.000 1.004 114 M CA -1.662 53.419 55.300 -0.365 0.000 0.952 114 M CB 1.925 34.189 32.600 -0.560 0.000 1.511 114 M HN 0.506 nan 8.290 nan 0.000 0.422 115 P HA 0.195 nan 4.420 nan 0.000 0.272 115 P C -1.470 175.875 177.300 0.076 0.000 1.240 115 P CA -0.162 63.041 63.100 0.173 0.000 0.791 115 P CB 0.555 32.376 31.700 0.202 0.000 0.978 116 D N 0.177 120.612 120.400 0.058 0.000 2.696 116 D HA 0.212 4.851 4.640 -0.001 0.000 0.251 116 D C -1.821 174.455 176.300 -0.041 0.000 1.188 116 D CA -2.474 51.568 54.000 0.068 0.000 0.876 116 D CB 1.273 42.193 40.800 0.199 0.000 1.334 116 D HN 0.055 nan 8.370 nan 0.000 0.540 117 P HA -0.115 nan 4.420 nan 0.000 0.222 117 P C 0.589 177.840 177.300 -0.083 0.000 1.142 117 P CA 0.676 63.759 63.100 -0.029 0.000 0.788 117 P CB 0.490 32.240 31.700 0.083 0.000 0.767 118 N N -1.270 117.346 118.700 -0.139 0.000 2.463 118 N HA -0.031 4.709 4.740 -0.001 0.000 0.181 118 N C 0.610 175.804 175.510 -0.527 0.000 1.078 118 N CA 0.699 53.560 53.050 -0.314 0.000 0.902 118 N CB -0.022 38.247 38.487 -0.362 0.000 0.970 118 N HN 0.392 nan 8.380 nan 0.000 0.451 119 H N -0.795 118.155 119.070 -0.200 0.000 2.834 119 H HA 0.173 4.729 4.556 -0.001 0.000 0.369 119 H C -0.114 175.122 175.328 -0.152 0.000 1.174 119 H CA -0.739 55.162 56.048 -0.245 0.000 1.165 119 H CB 1.563 31.039 29.762 -0.478 0.000 1.820 119 H HN -0.096 nan 8.280 nan 0.000 0.558 120 S N 0.441 116.170 115.700 0.049 0.000 2.559 120 S HA -0.027 4.442 4.470 -0.001 0.000 0.282 120 S C 1.603 176.195 174.600 -0.014 0.000 1.336 120 S CA -0.495 57.697 58.200 -0.013 0.000 1.037 120 S CB 0.163 63.370 63.200 0.012 0.000 0.853 120 S HN 0.507 nan 8.310 nan 0.000 0.523 121 L N 2.904 124.039 121.223 -0.147 0.000 2.362 121 L HA -0.045 4.295 4.340 -0.001 0.000 0.219 121 L C 2.516 179.393 176.870 0.013 0.000 1.134 121 L CA 1.391 56.131 54.840 -0.167 0.000 0.807 121 L CB -1.166 40.692 42.059 -0.335 0.000 0.927 121 L HN 0.930 nan 8.230 nan 0.000 0.447 122 T N -4.988 109.542 114.554 -0.040 0.000 3.100 122 T HA -0.156 4.193 4.350 -0.001 0.000 0.253 122 T C 1.657 176.553 174.700 0.326 0.000 1.118 122 T CA 0.047 62.137 62.100 -0.017 0.000 1.058 122 T CB -0.366 68.118 68.868 -0.641 0.000 0.953 122 T HN 0.290 nan 8.240 nan 0.000 0.515 123 Y N 3.767 124.159 120.300 0.153 0.000 2.114 123 Y HA -0.016 4.533 4.550 -0.000 0.000 0.282 123 Y C -1.012 174.997 175.900 0.182 0.000 1.165 123 Y CA 1.163 59.345 58.100 0.136 0.000 1.148 123 Y CB -1.187 37.293 38.460 0.033 0.000 0.972 123 Y HN 0.246 nan 8.280 nan 0.000 0.504 124 P HA -0.137 nan 4.420 nan 0.000 0.220 124 P C 1.076 178.301 177.300 -0.126 0.000 1.148 124 P CA 1.695 64.843 63.100 0.080 0.000 0.803 124 P CB -0.267 31.490 31.700 0.096 0.000 0.782 125 F N 0.108 120.172 119.950 0.191 0.000 2.149 125 F HA -0.052 4.475 4.527 -0.001 0.000 0.294 125 F C 2.309 178.229 175.800 0.200 0.000 1.095 125 F CA 1.117 59.241 58.000 0.206 0.000 1.276 125 F CB -1.164 38.009 39.000 0.289 0.000 1.023 125 F HN -0.081 nan 8.300 nan 0.000 0.480 126 E N 0.463 120.857 120.200 0.323 0.000 2.058 126 E HA -0.217 4.133 4.350 -0.001 0.000 0.194 126 E C 2.098 178.658 176.600 -0.066 0.000 0.997 126 E CA 1.176 57.655 56.400 0.131 0.000 0.801 126 E CB -0.196 29.580 29.700 0.128 0.000 0.746 126 E HN 0.158 nan 8.360 nan 0.000 0.450 127 K N 0.528 120.783 120.400 -0.243 0.000 2.097 127 K HA -0.165 4.155 4.320 -0.001 0.000 0.206 127 K C 1.938 178.352 176.600 -0.310 0.000 1.049 127 K CA 1.063 57.108 56.287 -0.403 0.000 0.933 127 K CB -0.657 31.392 32.500 -0.751 0.000 0.717 127 K HN 0.324 nan 8.250 nan 0.000 0.442 128 Y N 2.059 122.253 120.300 -0.177 0.000 2.224 128 Y HA -0.198 4.351 4.550 -0.001 0.000 0.289 128 Y C 1.579 177.308 175.900 -0.284 0.000 1.146 128 Y CA 1.503 59.444 58.100 -0.265 0.000 1.182 128 Y CB -0.078 38.407 38.460 0.042 0.000 0.983 128 Y HN 0.105 nan 8.280 nan 0.000 0.524 129 N N 0.703 119.391 118.700 -0.020 0.000 2.188 129 N HA -0.151 4.589 4.740 -0.001 0.000 0.184 129 N C 1.576 176.939 175.510 -0.244 0.000 1.018 129 N CA 1.640 54.611 53.050 -0.131 0.000 0.858 129 N CB -0.325 38.138 38.487 -0.041 0.000 0.989 129 N HN 0.587 nan 8.380 nan 0.000 0.426 130 E N 0.608 120.653 120.200 -0.257 0.000 2.077 130 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 130 E C 1.350 177.732 176.600 -0.364 0.000 0.989 130 E CA 1.158 57.390 56.400 -0.279 0.000 0.800 130 E CB 0.016 29.549 29.700 -0.279 0.000 0.746 130 E HN 0.255 nan 8.360 nan 0.000 0.452 131 K N -0.809 119.266 120.400 -0.541 0.000 2.356 131 K HA 0.111 4.430 4.320 -0.001 0.000 0.195 131 K C 0.040 176.308 176.600 -0.553 0.000 1.037 131 K CA 0.093 56.015 56.287 -0.608 0.000 1.014 131 K CB 0.649 32.566 32.500 -0.972 0.000 0.815 131 K HN 0.019 nan 8.250 nan 0.000 0.507 132 C N 1.614 120.554 119.300 -0.600 0.000 2.614 132 C HA 0.500 4.959 4.460 -0.001 0.000 0.320 132 C C -2.319 172.448 174.990 -0.371 0.000 1.200 132 C CA -1.924 56.772 59.018 -0.536 0.000 1.700 132 C CB 1.553 28.768 27.740 -0.875 0.000 2.275 132 C HN 0.258 nan 8.230 nan 0.000 0.492 133 P HA 0.196 nan 4.420 nan 0.000 0.272 133 P C 0.098 177.310 177.300 -0.147 0.000 1.230 133 P CA 0.075 63.078 63.100 -0.160 0.000 0.788 133 P CB 0.619 32.259 31.700 -0.100 0.000 0.949 134 A N 1.419 124.172 122.820 -0.112 0.000 2.119 134 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 134 A C 1.130 178.681 177.584 -0.055 0.000 1.153 134 A CA 1.439 53.418 52.037 -0.097 0.000 0.692 134 A CB -0.965 17.976 19.000 -0.099 0.000 0.799 134 A HN 0.641 nan 8.150 nan 0.000 0.458 135 D N -2.018 118.365 120.400 -0.028 0.000 2.463 135 D HA 0.127 4.767 4.640 -0.001 0.000 0.224 135 D C 1.005 177.337 176.300 0.055 0.000 1.174 135 D CA -0.200 53.810 54.000 0.016 0.000 0.829 135 D CB -0.187 40.620 40.800 0.013 0.000 0.993 135 D HN 0.175 nan 8.370 nan 0.000 0.497 136 M N 0.072 119.703 119.600 0.052 0.000 2.213 136 M HA 0.099 4.579 4.480 -0.001 0.000 0.263 136 M C 1.581 178.012 176.300 0.219 0.000 1.062 136 M CA 1.488 56.856 55.300 0.113 0.000 1.105 136 M CB -0.247 32.390 32.600 0.062 0.000 1.385 136 M HN 0.028 nan 8.290 nan 0.000 0.417 137 M N -0.974 118.689 119.600 0.104 0.000 2.561 137 M HA 0.082 4.562 4.480 -0.001 0.000 0.238 137 M C 0.748 177.006 176.300 -0.070 0.000 1.131 137 M CA 0.030 55.224 55.300 -0.175 0.000 1.046 137 M CB -0.096 32.367 32.600 -0.229 0.000 1.532 137 M HN 0.376 nan 8.290 nan 0.000 0.497 138 L N 0.141 121.432 121.223 0.113 0.000 6.267 138 L HA -0.406 3.934 4.340 -0.001 0.000 0.053 138 L C 0.902 177.823 176.870 0.085 0.000 2.435 138 L CA 1.937 56.864 54.840 0.146 0.000 1.548 138 L CB -1.058 41.164 42.059 0.272 0.000 2.870 138 L HN 0.445 nan 8.230 nan 0.000 1.048 139 D N 0.432 120.891 120.400 0.098 0.000 2.340 139 D HA 0.074 4.713 4.640 -0.001 0.000 0.220 139 D C 0.589 176.875 176.300 -0.025 0.000 1.039 139 D CA 0.555 54.583 54.000 0.046 0.000 0.866 139 D CB -0.096 40.740 40.800 0.061 0.000 0.913 139 D HN 0.316 nan 8.370 nan 0.000 0.523 140 S N 0.147 115.786 115.700 -0.102 0.000 2.569 140 S HA 0.102 4.572 4.470 -0.001 0.000 0.274 140 S C 0.238 174.620 174.600 -0.365 0.000 1.353 140 S CA -0.120 57.903 58.200 -0.294 0.000 1.023 140 S CB 0.757 63.641 63.200 -0.528 0.000 0.876 140 S HN 0.271 nan 8.310 nan 0.000 0.540 141 Q N 0.153 119.632 119.800 -0.536 0.000 2.389 141 Q HA 0.570 4.910 4.340 -0.001 0.000 0.277 141 Q C -1.644 173.957 176.000 -0.666 0.000 1.082 141 Q CA -0.430 55.118 55.803 -0.426 0.000 0.810 141 Q CB 1.829 30.457 28.738 -0.183 0.000 1.374 141 Q HN 0.571 nan 8.270 nan 0.000 0.422 142 F N 0.390 120.307 119.950 -0.054 0.000 2.551 142 F HA 0.634 5.161 4.527 -0.001 0.000 0.316 142 F C -0.064 175.717 175.800 -0.032 0.000 1.089 142 F CA -0.591 57.376 58.000 -0.054 0.000 0.915 142 F CB 2.300 41.258 39.000 -0.069 0.000 1.186 142 F HN 0.431 nan 8.300 nan 0.000 0.456 143 S N -0.887 114.905 115.700 0.154 0.000 2.541 143 S HA 0.607 5.076 4.470 -0.001 0.000 0.271 143 S C -0.724 173.954 174.600 0.130 0.000 1.133 143 S CA -1.142 57.124 58.200 0.110 0.000 0.876 143 S CB 1.341 64.582 63.200 0.068 0.000 1.105 143 S HN 0.705 nan 8.310 nan 0.000 0.470 144 T N 0.054 114.664 114.554 0.093 0.000 2.899 144 T HA 0.629 4.978 4.350 -0.001 0.000 0.295 144 T C -0.411 174.386 174.700 0.162 0.000 1.033 144 T CA -0.305 61.840 62.100 0.076 0.000 1.084 144 T CB 0.087 68.962 68.868 0.012 0.000 0.979 144 T HN 1.157 nan 8.240 nan 0.000 0.532 145 Y N -0.758 119.563 120.300 0.035 0.000 2.689 145 Y HA 0.715 5.265 4.550 -0.001 0.000 0.333 145 Y C 0.411 176.387 175.900 0.127 0.000 1.190 145 Y CA -0.541 57.599 58.100 0.066 0.000 1.063 145 Y CB 0.753 39.244 38.460 0.051 0.000 1.294 145 Y HN 1.278 nan 8.280 nan 0.000 0.466 146 G N 1.867 110.822 108.800 0.258 0.000 2.512 146 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.240 146 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.240 146 G C -1.149 173.747 174.900 -0.007 0.000 1.246 146 G CA -0.264 44.895 45.100 0.099 0.000 0.919 146 G HN 1.529 nan 8.290 nan 0.000 0.577 147 N N 2.306 120.956 118.700 -0.084 0.000 2.488 147 N HA 0.420 5.160 4.740 -0.001 0.000 0.274 147 N C -1.209 174.279 175.510 -0.036 0.000 1.111 147 N CA -1.366 51.652 53.050 -0.052 0.000 0.974 147 N CB 1.735 40.183 38.487 -0.066 0.000 1.089 147 N HN 0.361 nan 8.380 nan 0.000 0.465 148 P HA -0.072 nan 4.420 nan 0.000 0.226 148 P C 0.521 177.810 177.300 -0.019 0.000 1.153 148 P CA 1.020 64.113 63.100 -0.012 0.000 0.777 148 P CB 0.484 32.183 31.700 -0.002 0.000 0.794 149 E N -0.058 120.129 120.200 -0.021 0.000 2.106 149 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 149 E C 0.822 177.408 176.600 -0.024 0.000 0.984 149 E CA 0.987 57.374 56.400 -0.020 0.000 0.806 149 E CB -0.317 29.372 29.700 -0.018 0.000 0.750 149 E HN 0.182 nan 8.360 nan 0.000 0.458 150 N N 0.116 118.795 118.700 -0.035 0.000 2.710 150 N HA 0.152 4.892 4.740 -0.001 0.000 0.244 150 N C -2.875 172.601 175.510 -0.058 0.000 1.321 150 N CA -1.536 51.493 53.050 -0.035 0.000 0.758 150 N CB 0.914 39.386 38.487 -0.024 0.000 1.284 150 N HN -0.165 nan 8.380 nan 0.000 0.530 151 P HA 0.365 nan 4.420 nan 0.000 0.279 151 P C 0.377 177.571 177.300 -0.176 0.000 1.252 151 P CA -0.238 62.789 63.100 -0.121 0.000 0.811 151 P CB 1.189 32.838 31.700 -0.085 0.000 1.035 152 G N 0.754 109.324 108.800 -0.382 0.000 2.547 152 G HA2 0.530 4.489 3.960 -0.001 0.000 0.291 152 G HA3 0.530 4.489 3.960 -0.001 0.000 0.291 152 G C -0.938 173.794 174.900 -0.280 0.000 1.211 152 G CA -0.415 44.389 45.100 -0.493 0.000 0.950 152 G HN 0.492 nan 8.290 nan 0.000 0.504 153 M N 0.920 120.452 119.600 -0.112 0.000 2.321 153 M HA 0.506 4.986 4.480 -0.001 0.000 0.315 153 M C 0.061 176.452 176.300 0.151 0.000 1.052 153 M CA -0.829 54.492 55.300 0.035 0.000 0.936 153 M CB 2.025 34.618 32.600 -0.011 0.000 1.639 153 M HN 0.625 nan 8.290 nan 0.000 0.433 154 S N 5.702 121.533 115.700 0.219 0.000 2.578 154 S HA 0.937 5.407 4.470 -0.001 0.000 0.301 154 S C -0.547 174.053 174.600 -0.000 0.000 1.091 154 S CA -0.944 57.299 58.200 0.073 0.000 1.032 154 S CB 1.329 64.525 63.200 -0.006 0.000 1.064 154 S HN 0.933 nan 8.310 nan 0.000 0.508 155 M N 2.079 121.611 119.600 -0.115 0.000 2.457 155 M HA 0.694 5.173 4.480 -0.001 0.000 0.300 155 M C -1.438 174.710 176.300 -0.252 0.000 1.141 155 M CA -1.033 54.095 55.300 -0.287 0.000 0.901 155 M CB 1.799 34.208 32.600 -0.318 0.000 1.687 155 M HN 0.811 nan 8.290 nan 0.000 0.449 156 I N 1.283 121.666 120.570 -0.312 0.000 2.433 156 I HA 0.512 4.681 4.170 -0.001 0.000 0.292 156 I C -1.022 174.966 176.117 -0.214 0.000 1.001 156 I CA -1.070 60.115 61.300 -0.193 0.000 1.119 156 I CB 1.728 39.649 38.000 -0.132 0.000 1.289 156 I HN 0.784 nan 8.210 nan 0.000 0.438 157 L N 5.852 127.031 121.223 -0.074 0.000 2.462 157 L HA 0.323 4.663 4.340 -0.001 0.000 0.272 157 L C 1.104 178.010 176.870 0.061 0.000 1.166 157 L CA -0.011 54.852 54.840 0.038 0.000 0.880 157 L CB 0.095 42.297 42.059 0.238 0.000 1.142 157 L HN 0.903 nan 8.230 nan 0.000 0.473 158 G N 3.347 112.196 108.800 0.083 0.000 2.467 158 G HA2 0.290 4.250 3.960 -0.001 0.000 0.257 158 G HA3 0.290 4.250 3.960 -0.001 0.000 0.257 158 G C -1.507 173.484 174.900 0.152 0.000 1.227 158 G CA -0.983 44.168 45.100 0.085 0.000 0.835 158 G HN 0.478 nan 8.290 nan 0.000 0.556 159 P HA -0.192 nan 4.420 nan 0.000 0.215 159 P C 1.517 178.878 177.300 0.102 0.000 1.157 159 P CA 1.254 64.400 63.100 0.076 0.000 0.868 159 P CB 0.261 31.982 31.700 0.035 0.000 0.788 160 Q N -1.502 118.364 119.800 0.111 0.000 2.061 160 Q HA -0.185 4.155 4.340 -0.001 0.000 0.204 160 Q C 2.196 178.292 176.000 0.159 0.000 0.984 160 Q CA 1.261 57.133 55.803 0.116 0.000 0.846 160 Q CB -0.654 28.149 28.738 0.109 0.000 0.902 160 Q HN 0.145 nan 8.270 nan 0.000 0.421 161 F N 0.987 120.983 119.950 0.077 0.000 2.091 161 F HA -0.288 4.238 4.527 -0.001 0.000 0.299 161 F C 2.086 177.975 175.800 0.148 0.000 1.103 161 F CA 1.670 59.731 58.000 0.102 0.000 1.228 161 F CB -0.166 38.889 39.000 0.092 0.000 0.984 161 F HN 0.037 nan 8.300 nan 0.000 0.477 162 M N -0.393 119.301 119.600 0.157 0.000 2.077 162 M HA -0.150 4.330 4.480 -0.001 0.000 0.261 162 M C 2.509 178.927 176.300 0.196 0.000 1.070 162 M CA 1.768 57.191 55.300 0.205 0.000 1.125 162 M CB -0.831 31.921 32.600 0.254 0.000 1.339 162 M HN 0.270 nan 8.290 nan 0.000 0.409 163 A N 0.423 123.310 122.820 0.112 0.000 1.877 163 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 163 A C 2.045 179.665 177.584 0.061 0.000 1.186 163 A CA 1.479 53.569 52.037 0.088 0.000 0.620 163 A CB -0.852 18.179 19.000 0.052 0.000 0.822 163 A HN 0.474 nan 8.150 nan 0.000 0.443 164 L N -2.097 119.140 121.223 0.023 0.000 2.202 164 L HA 0.040 4.379 4.340 -0.001 0.000 0.205 164 L C 2.112 178.954 176.870 -0.046 0.000 1.083 164 L CA 1.167 56.009 54.840 0.004 0.000 0.790 164 L CB -0.188 41.888 42.059 0.027 0.000 0.942 164 L HN 0.277 nan 8.230 nan 0.000 0.452 165 K N -1.326 118.974 120.400 -0.168 0.000 2.402 165 K HA 0.273 4.593 4.320 -0.001 0.000 0.203 165 K C 1.501 177.892 176.600 -0.348 0.000 1.077 165 K CA 0.054 56.178 56.287 -0.272 0.000 1.051 165 K CB 0.918 33.181 32.500 -0.394 0.000 0.907 165 K HN 0.174 nan 8.250 nan 0.000 0.554 166 M N -1.132 118.280 119.600 -0.312 0.000 2.777 166 M HA 0.212 4.691 4.480 -0.001 0.000 0.244 166 M C 0.282 176.371 176.300 -0.352 0.000 1.457 166 M CA 0.762 55.870 55.300 -0.321 0.000 1.174 166 M CB 0.629 33.019 32.600 -0.349 0.000 1.321 166 M HN -0.057 nan 8.290 nan 0.000 0.546 167 F N 1.354 121.270 119.950 -0.056 0.000 2.772 167 F HA 0.149 4.676 4.527 -0.000 0.000 0.302 167 F C 2.009 177.802 175.800 -0.013 0.000 1.136 167 F CA -0.433 57.557 58.000 -0.016 0.000 1.322 167 F CB 0.216 39.223 39.000 0.012 0.000 0.967 167 F HN 0.149 nan 8.300 nan 0.000 0.513 168 Q N -0.123 119.729 119.800 0.087 0.000 2.369 168 Q HA -0.080 4.260 4.340 -0.001 0.000 0.206 168 Q C 0.202 176.234 176.000 0.053 0.000 0.963 168 Q CA 1.465 57.306 55.803 0.064 0.000 0.894 168 Q CB -0.323 28.433 28.738 0.029 0.000 0.965 168 Q HN 0.257 nan 8.270 nan 0.000 0.475 169 N N -0.188 118.539 118.700 0.045 0.000 2.214 169 N HA 0.161 4.901 4.740 -0.001 0.000 0.214 169 N C -0.677 174.866 175.510 0.054 0.000 1.132 169 N CA -0.108 52.965 53.050 0.038 0.000 0.856 169 N CB 0.315 38.814 38.487 0.019 0.000 1.020 169 N HN 0.170 nan 8.380 nan 0.000 0.509 170 C N 0.581 119.939 119.300 0.097 0.000 2.335 170 C HA 0.541 5.000 4.460 -0.001 0.000 0.363 170 C C 1.089 176.144 174.990 0.107 0.000 1.198 170 C CA -0.962 58.134 59.018 0.130 0.000 2.279 170 C CB 0.981 28.880 27.740 0.265 0.000 2.334 170 C HN 0.414 nan 8.230 nan 0.000 0.559 171 S N 0.758 116.516 115.700 0.097 0.000 2.584 171 S HA 0.160 4.630 4.470 -0.001 0.000 0.270 171 S C 1.084 175.718 174.600 0.057 0.000 1.346 171 S CA -0.059 58.183 58.200 0.069 0.000 1.018 171 S CB 0.555 63.795 63.200 0.066 0.000 0.899 171 S HN 1.210 nan 8.310 nan 0.000 0.542 172 V N -1.026 118.906 119.914 0.029 0.000 2.594 172 V HA -0.106 4.013 4.120 -0.001 0.000 0.253 172 V C 1.917 178.000 176.094 -0.020 0.000 1.069 172 V CA 1.846 64.147 62.300 0.002 0.000 1.082 172 V CB -1.302 30.519 31.823 -0.003 0.000 0.680 172 V HN 0.777 nan 8.190 nan 0.000 0.469 173 E N 1.217 121.419 120.200 0.004 0.000 2.038 173 E HA -0.168 4.182 4.350 -0.001 0.000 0.195 173 E C 2.029 178.625 176.600 -0.006 0.000 1.000 173 E CA 1.910 58.310 56.400 -0.000 0.000 0.803 173 E CB -0.559 29.162 29.700 0.036 0.000 0.750 173 E HN 0.680 nan 8.360 nan 0.000 0.448 174 D N -0.079 120.355 120.400 0.056 0.000 2.117 174 D HA -0.136 4.503 4.640 -0.001 0.000 0.197 174 D C 2.024 178.232 176.300 -0.154 0.000 0.987 174 D CA 0.623 54.685 54.000 0.103 0.000 0.829 174 D CB -0.235 40.719 40.800 0.257 0.000 0.961 174 D HN 0.080 nan 8.370 nan 0.000 0.460 175 L N 1.433 122.520 121.223 -0.227 0.000 2.012 175 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 175 L C 2.139 178.803 176.870 -0.344 0.000 1.073 175 L CA 1.871 56.436 54.840 -0.459 0.000 0.748 175 L CB -0.584 41.352 42.059 -0.204 0.000 0.891 175 L HN -0.190 nan 8.230 nan 0.000 0.431 176 E N -0.498 119.583 120.200 -0.198 0.000 2.077 176 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 176 E C 2.082 178.553 176.600 -0.216 0.000 0.989 176 E CA 1.539 57.836 56.400 -0.171 0.000 0.800 176 E CB -0.576 29.053 29.700 -0.117 0.000 0.746 176 E HN 0.443 nan 8.360 nan 0.000 0.452 177 L N 0.051 121.135 121.223 -0.231 0.000 2.079 177 L HA -0.095 4.245 4.340 -0.001 0.000 0.210 177 L C 2.068 178.655 176.870 -0.473 0.000 1.081 177 L CA 2.272 56.912 54.840 -0.333 0.000 0.752 177 L CB -0.806 41.083 42.059 -0.284 0.000 0.896 177 L HN 0.192 nan 8.230 nan 0.000 0.433 178 A N -1.170 121.439 122.820 -0.352 0.000 1.970 178 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 178 A C 2.269 179.761 177.584 -0.154 0.000 1.170 178 A CA 1.219 53.145 52.037 -0.185 0.000 0.645 178 A CB -0.369 18.582 19.000 -0.083 0.000 0.816 178 A HN 0.458 nan 8.150 nan 0.000 0.447 179 K N -0.656 119.627 120.400 -0.195 0.000 2.097 179 K HA -0.091 4.228 4.320 -0.001 0.000 0.206 179 K C 1.908 178.426 176.600 -0.136 0.000 1.049 179 K CA 1.726 57.939 56.287 -0.124 0.000 0.933 179 K CB -0.302 32.127 32.500 -0.118 0.000 0.717 179 K HN 0.484 nan 8.250 nan 0.000 0.442 180 M N 0.169 119.648 119.600 -0.202 0.000 2.213 180 M HA -0.134 4.346 4.480 -0.001 0.000 0.263 180 M C 1.682 177.838 176.300 -0.240 0.000 1.062 180 M CA 1.457 56.629 55.300 -0.214 0.000 1.105 180 M CB 0.084 32.534 32.600 -0.251 0.000 1.385 180 M HN 0.097 nan 8.290 nan 0.000 0.417 181 L N -2.124 118.904 121.223 -0.325 0.000 2.672 181 L HA 0.153 4.492 4.340 -0.001 0.000 0.236 181 L C 1.163 177.996 176.870 -0.063 0.000 1.092 181 L CA -0.201 54.423 54.840 -0.359 0.000 0.887 181 L CB 0.332 41.789 42.059 -1.003 0.000 1.168 181 L HN 0.029 nan 8.230 nan 0.000 0.502 182 T N 1.286 115.865 114.554 0.043 0.000 2.930 182 T HA 0.262 4.612 4.350 -0.001 0.000 0.306 182 T C 0.122 174.876 174.700 0.089 0.000 1.045 182 T CA 0.184 62.388 62.100 0.173 0.000 1.134 182 T CB 0.413 69.390 68.868 0.182 0.000 0.961 182 T HN 0.158 nan 8.240 nan 0.000 0.545 183 R N 3.646 124.208 120.500 0.104 0.000 2.854 183 R HA 0.451 4.790 4.340 -0.001 0.000 0.271 183 R C -2.688 173.632 176.300 0.032 0.000 0.994 183 R CA -2.274 53.858 56.100 0.052 0.000 0.945 183 R CB 1.329 31.668 30.300 0.066 0.000 1.194 183 R HN 0.417 nan 8.270 nan 0.000 0.476 184 P HA -0.059 nan 4.420 nan 0.000 0.261 184 P C -0.495 176.769 177.300 -0.060 0.000 1.165 184 P CA 0.439 63.499 63.100 -0.067 0.000 0.759 184 P CB 0.467 32.101 31.700 -0.111 0.000 0.772 185 G N 0.869 109.618 108.800 -0.085 0.000 2.685 185 G HA2 0.600 4.559 3.960 -0.001 0.000 0.298 185 G HA3 0.600 4.559 3.960 -0.001 0.000 0.298 185 G C -1.290 173.473 174.900 -0.229 0.000 1.277 185 G CA -0.485 44.553 45.100 -0.103 0.000 0.986 185 G HN 0.464 nan 8.290 nan 0.000 0.487 186 S N -1.255 114.206 115.700 -0.397 0.000 2.549 186 S HA 0.469 4.938 4.470 -0.001 0.000 0.280 186 S C 0.413 174.599 174.600 -0.689 0.000 1.109 186 S CA -0.699 57.121 58.200 -0.633 0.000 0.905 186 S CB 1.422 63.940 63.200 -1.137 0.000 1.081 186 S HN 0.416 nan 8.310 nan 0.000 0.477 187 L N 3.558 124.425 121.223 -0.594 0.000 2.607 187 L HA 0.400 4.739 4.340 -0.001 0.000 0.228 187 L C -0.132 176.583 176.870 -0.259 0.000 1.123 187 L CA 0.057 54.438 54.840 -0.765 0.000 0.890 187 L CB -0.401 41.215 42.059 -0.738 0.000 1.103 187 L HN 0.856 nan 8.230 nan 0.000 0.468 188 F N -2.162 117.743 119.950 -0.075 0.000 3.069 188 F HA -0.341 4.186 4.527 -0.001 0.000 0.285 188 F C 1.533 177.308 175.800 -0.042 0.000 0.827 188 F CA 0.569 58.598 58.000 0.048 0.000 1.108 188 F CB -2.504 36.655 39.000 0.265 0.000 1.252 188 F HN 0.080 nan 8.300 nan 0.000 0.483 189 F N 1.159 121.009 119.950 -0.166 0.000 2.115 189 F HA -0.312 4.215 4.527 -0.001 0.000 0.300 189 F C 2.363 178.119 175.800 -0.073 0.000 1.092 189 F CA 2.430 60.307 58.000 -0.205 0.000 1.245 189 F CB -0.068 38.801 39.000 -0.217 0.000 0.995 189 F HN 0.062 nan 8.300 nan 0.000 0.481 190 Q N -0.442 119.482 119.800 0.206 0.000 2.297 190 Q HA -0.161 4.179 4.340 -0.001 0.000 0.204 190 Q C 1.574 177.611 176.000 0.062 0.000 0.962 190 Q CA 1.616 57.508 55.803 0.148 0.000 0.879 190 Q CB -0.373 28.439 28.738 0.124 0.000 0.947 190 Q HN 0.571 nan 8.270 nan 0.000 0.462 191 D N 0.110 120.569 120.400 0.098 0.000 2.201 191 D HA -0.020 4.619 4.640 -0.001 0.000 0.209 191 D C 1.961 178.272 176.300 0.018 0.000 0.961 191 D CA 0.321 54.384 54.000 0.105 0.000 0.861 191 D CB 0.112 41.050 40.800 0.230 0.000 0.997 191 D HN 0.062 nan 8.370 nan 0.000 0.486 192 L N 0.452 121.648 121.223 -0.045 0.000 2.081 192 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 192 L C 2.399 179.131 176.870 -0.230 0.000 1.080 192 L CA 1.204 55.937 54.840 -0.177 0.000 0.754 192 L CB -0.590 41.284 42.059 -0.308 0.000 0.893 192 L HN 0.119 nan 8.230 nan 0.000 0.433 193 A N -0.755 121.888 122.820 -0.295 0.000 2.225 193 A HA -0.153 4.167 4.320 -0.001 0.000 0.215 193 A C 2.120 179.638 177.584 -0.110 0.000 1.164 193 A CA 1.312 53.204 52.037 -0.241 0.000 0.710 193 A CB -0.222 18.630 19.000 -0.246 0.000 0.780 193 A HN 0.379 nan 8.150 nan 0.000 0.473 194 K N -1.132 119.224 120.400 -0.072 0.000 2.412 194 K HA 0.321 4.641 4.320 -0.001 0.000 0.202 194 K C 0.560 177.143 176.600 -0.028 0.000 1.102 194 K CA 0.389 56.657 56.287 -0.031 0.000 1.027 194 K CB 0.572 33.073 32.500 0.001 0.000 0.931 194 K HN 0.370 nan 8.250 nan 0.000 0.557 195 A N 2.316 125.108 122.820 -0.046 0.000 2.445 195 A HA 0.113 4.433 4.320 -0.001 0.000 0.242 195 A C -0.110 177.438 177.584 -0.060 0.000 1.075 195 A CA -0.055 51.962 52.037 -0.033 0.000 0.777 195 A CB 0.151 19.125 19.000 -0.043 0.000 1.013 195 A HN 0.111 nan 8.150 nan 0.000 0.493 196 K N 1.992 122.380 120.400 -0.020 0.000 2.524 196 K HA 0.014 4.334 4.320 -0.001 0.000 0.279 196 K C -0.034 176.507 176.600 -0.098 0.000 0.993 196 K CA 0.420 56.694 56.287 -0.023 0.000 1.030 196 K CB 0.412 32.932 32.500 0.034 0.000 0.891 196 K HN 0.587 nan 8.250 nan 0.000 0.488 197 K N 2.105 122.434 120.400 -0.119 0.000 2.319 197 K HA 0.093 4.413 4.320 -0.001 0.000 0.265 197 K C 0.138 176.704 176.600 -0.057 0.000 1.000 197 K CA -0.209 55.948 56.287 -0.218 0.000 0.943 197 K CB 0.240 32.655 32.500 -0.141 0.000 0.950 197 K HN 0.207 nan 8.250 nan 0.000 0.485 198 F N 0.495 120.406 119.950 -0.065 0.000 2.490 198 F HA 0.042 4.568 4.527 -0.001 0.000 0.336 198 F C 1.358 177.143 175.800 -0.026 0.000 1.178 198 F CA -0.726 57.242 58.000 -0.054 0.000 1.301 198 F CB 0.175 39.061 39.000 -0.189 0.000 1.175 198 F HN 0.441 nan 8.300 nan 0.000 0.593 199 S N -1.572 114.283 115.700 0.257 0.000 2.648 199 S HA 0.460 4.930 4.470 -0.001 0.000 0.305 199 S C 0.610 175.320 174.600 0.184 0.000 1.094 199 S CA -0.066 58.226 58.200 0.153 0.000 0.983 199 S CB 1.460 64.724 63.200 0.107 0.000 1.101 199 S HN 0.674 nan 8.310 nan 0.000 0.514 200 T N -1.526 113.102 114.554 0.125 0.000 3.014 200 T HA 0.054 4.404 4.350 -0.001 0.000 0.263 200 T C 1.063 175.818 174.700 0.091 0.000 1.078 200 T CA 0.840 63.017 62.100 0.128 0.000 1.135 200 T CB -0.611 68.305 68.868 0.081 0.000 0.895 200 T HN 0.637 nan 8.240 nan 0.000 0.480 201 E N 1.074 121.315 120.200 0.067 0.000 2.204 201 E HA 0.010 4.359 4.350 -0.001 0.000 0.195 201 E C 2.305 178.927 176.600 0.037 0.000 0.990 201 E CA 0.972 57.396 56.400 0.041 0.000 0.821 201 E CB 0.017 29.734 29.700 0.029 0.000 0.750 201 E HN 0.561 nan 8.360 nan 0.000 0.477 202 R N -1.242 119.297 120.500 0.065 0.000 1.835 202 R HA 0.140 4.479 4.340 -0.001 0.000 0.162 202 R C 2.081 178.410 176.300 0.048 0.000 1.911 202 R CA 0.256 56.381 56.100 0.042 0.000 1.491 202 R CB -0.881 29.442 30.300 0.039 0.000 1.166 202 R HN 0.069 nan 8.270 nan 0.000 0.478 203 Y N 1.668 121.945 120.300 -0.038 0.000 2.096 203 Y HA -0.251 4.298 4.550 -0.001 0.000 0.278 203 Y C 1.922 177.827 175.900 0.008 0.000 1.192 203 Y CA 2.094 60.159 58.100 -0.058 0.000 1.143 203 Y CB -0.629 37.802 38.460 -0.050 0.000 0.963 203 Y HN 0.282 nan 8.280 nan 0.000 0.505 204 G N -1.545 107.376 108.800 0.201 0.000 2.598 204 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.215 204 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.215 204 G C 1.559 176.458 174.900 -0.002 0.000 1.131 204 G CA 0.733 45.915 45.100 0.136 0.000 0.785 204 G HN 0.540 nan 8.290 nan 0.000 0.539 205 S N -0.472 115.211 115.700 -0.029 0.000 2.562 205 S HA 0.205 4.675 4.470 -0.001 0.000 0.221 205 S C 0.622 175.175 174.600 -0.078 0.000 0.975 205 S CA -0.228 57.948 58.200 -0.040 0.000 0.918 205 S CB 0.221 63.405 63.200 -0.027 0.000 0.772 205 S HN -0.051 nan 8.310 nan 0.000 0.531 206 V N 2.707 122.535 119.914 -0.144 0.000 2.406 206 V HA 0.327 4.447 4.120 -0.001 0.000 0.272 206 V C 0.345 176.368 176.094 -0.118 0.000 1.043 206 V CA -0.869 61.341 62.300 -0.150 0.000 0.915 206 V CB 0.876 32.569 31.823 -0.218 0.000 0.988 206 V HN 0.346 nan 8.190 nan 0.000 0.466 207 K N 4.994 125.350 120.400 -0.073 0.000 2.527 207 K HA 0.091 4.411 4.320 -0.001 0.000 0.278 207 K C 0.048 176.639 176.600 -0.015 0.000 0.981 207 K CA 0.649 56.913 56.287 -0.039 0.000 1.009 207 K CB 0.329 32.808 32.500 -0.034 0.000 0.895 207 K HN 0.641 nan 8.250 nan 0.000 0.493 208 R N 1.841 122.359 120.500 0.030 0.000 2.670 208 R HA 0.652 4.992 4.340 -0.001 0.000 0.289 208 R C -1.135 175.241 176.300 0.126 0.000 0.965 208 R CA -1.045 55.130 56.100 0.125 0.000 0.899 208 R CB 2.141 32.523 30.300 0.136 0.000 1.173 208 R HN 0.654 nan 8.270 nan 0.000 0.456 209 A N 1.936 124.864 122.820 0.179 0.000 2.386 209 A HA 0.677 4.997 4.320 -0.001 0.000 0.308 209 A C -1.867 175.831 177.584 0.190 0.000 1.128 209 A CA -0.556 51.556 52.037 0.126 0.000 0.789 209 A CB 1.442 20.468 19.000 0.043 0.000 1.325 209 A HN 0.707 nan 8.150 nan 0.000 0.437 210 Y N -0.335 119.943 120.300 -0.036 0.000 2.477 210 Y HA 0.694 5.244 4.550 -0.001 0.000 0.347 210 Y C -1.002 174.747 175.900 -0.250 0.000 0.981 210 Y CA -0.638 57.396 58.100 -0.111 0.000 1.033 210 Y CB 1.902 40.214 38.460 -0.247 0.000 1.245 210 Y HN 0.549 nan 8.280 nan 0.000 0.455 211 I N 6.210 126.574 120.570 -0.343 0.000 2.439 211 I HA 0.240 4.410 4.170 -0.001 0.000 0.283 211 I C -1.233 174.855 176.117 -0.048 0.000 1.023 211 I CA -0.637 60.557 61.300 -0.178 0.000 1.100 211 I CB 0.849 38.783 38.000 -0.109 0.000 1.238 211 I HN 0.396 nan 8.210 nan 0.000 0.445 212 F N 4.698 124.796 119.950 0.247 0.000 2.484 212 F HA 0.159 4.685 4.527 -0.001 0.000 0.360 212 F C 0.574 176.422 175.800 0.081 0.000 1.101 212 F CA -0.715 57.399 58.000 0.191 0.000 1.251 212 F CB 0.398 39.474 39.000 0.127 0.000 1.132 212 F HN 0.342 nan 8.300 nan 0.000 0.570 213 C N 4.232 123.689 119.300 0.260 0.000 2.294 213 C HA 0.241 4.701 4.460 -0.001 0.000 0.319 213 C C 1.342 176.393 174.990 0.103 0.000 1.164 213 C CA -1.140 57.959 59.018 0.135 0.000 1.497 213 C CB -0.072 27.720 27.740 0.086 0.000 2.061 213 C HN 0.735 nan 8.230 nan 0.000 0.438 214 N N 1.220 119.974 118.700 0.090 0.000 2.453 214 N HA -0.075 4.664 4.740 -0.001 0.000 0.183 214 N C 0.990 176.519 175.510 0.030 0.000 1.041 214 N CA 1.042 54.120 53.050 0.047 0.000 0.900 214 N CB 0.171 38.682 38.487 0.041 0.000 0.961 214 N HN 0.738 nan 8.380 nan 0.000 0.443 215 E N -0.169 120.053 120.200 0.037 0.000 2.734 215 E HA 0.030 4.380 4.350 -0.001 0.000 0.211 215 E C -0.815 175.804 176.600 0.032 0.000 0.991 215 E CA -0.242 56.175 56.400 0.029 0.000 1.065 215 E CB 0.411 30.124 29.700 0.023 0.000 1.047 215 E HN 0.138 nan 8.360 nan 0.000 0.470 216 D N 1.631 122.060 120.400 0.049 0.000 2.338 216 D HA 0.018 4.658 4.640 -0.001 0.000 0.255 216 D C 0.540 176.899 176.300 0.098 0.000 1.237 216 D CA 0.274 54.317 54.000 0.072 0.000 0.883 216 D CB 0.862 41.725 40.800 0.105 0.000 1.087 216 D HN -0.028 nan 8.370 nan 0.000 0.485 217 K N 1.471 121.914 120.400 0.072 0.000 2.400 217 K HA -0.026 4.294 4.320 -0.001 0.000 0.194 217 K C 1.753 178.443 176.600 0.151 0.000 1.033 217 K CA 0.323 56.661 56.287 0.086 0.000 1.021 217 K CB 0.291 32.814 32.500 0.039 0.000 0.808 217 K HN 0.357 nan 8.250 nan 0.000 0.505 218 S N 0.266 116.077 115.700 0.186 0.000 2.478 218 S HA 0.018 4.488 4.470 -0.001 0.000 0.222 218 S C 0.426 175.333 174.600 0.512 0.000 1.008 218 S CA -0.019 58.377 58.200 0.328 0.000 0.928 218 S CB 0.082 63.449 63.200 0.278 0.000 0.781 218 S HN 0.213 nan 8.310 nan 0.000 0.518 219 F N 2.868 122.989 119.950 0.286 0.000 2.872 219 F HA 0.608 5.134 4.527 -0.001 0.000 0.365 219 F C -3.265 172.723 175.800 0.313 0.000 1.296 219 F CA -3.379 54.843 58.000 0.370 0.000 1.199 219 F CB 0.774 39.967 39.000 0.320 0.000 1.687 219 F HN -0.079 nan 8.300 nan 0.000 0.604 220 P HA -0.028 nan 4.420 nan 0.000 0.268 220 P C 1.156 178.522 177.300 0.111 0.000 1.208 220 P CA 0.321 63.547 63.100 0.210 0.000 0.777 220 P CB 1.223 33.022 31.700 0.165 0.000 0.875 221 V N 2.507 122.426 119.914 0.009 0.000 2.392 221 V HA -0.284 3.835 4.120 -0.001 0.000 0.249 221 V C 1.567 177.592 176.094 -0.116 0.000 1.059 221 V CA 2.179 64.416 62.300 -0.104 0.000 1.051 221 V CB -1.110 30.632 31.823 -0.134 0.000 0.658 221 V HN 0.534 nan 8.190 nan 0.000 0.455 222 E N -0.181 120.007 120.200 -0.020 0.000 2.219 222 E HA -0.245 4.104 4.350 -0.001 0.000 0.198 222 E C 1.779 178.487 176.600 0.179 0.000 0.998 222 E CA 1.806 58.222 56.400 0.027 0.000 0.818 222 E CB -0.426 29.294 29.700 0.033 0.000 0.741 222 E HN 0.735 nan 8.360 nan 0.000 0.477 223 F N 0.955 120.945 119.950 0.067 0.000 2.446 223 F HA 0.126 4.653 4.527 -0.001 0.000 0.292 223 F C 1.833 177.881 175.800 0.413 0.000 1.096 223 F CA 0.756 58.897 58.000 0.236 0.000 1.438 223 F CB -0.153 39.047 39.000 0.334 0.000 1.107 223 F HN -0.099 nan 8.300 nan 0.000 0.546 224 Q N 0.401 120.233 119.800 0.053 0.000 2.050 224 Q HA -0.226 4.114 4.340 -0.001 0.000 0.202 224 Q C 2.171 178.182 176.000 0.019 0.000 0.980 224 Q CA 1.999 57.747 55.803 -0.091 0.000 0.840 224 Q CB -0.218 28.431 28.738 -0.149 0.000 0.898 224 Q HN 0.315 nan 8.270 nan 0.000 0.424 225 K N -0.225 120.095 120.400 -0.135 0.000 2.113 225 K HA -0.225 4.095 4.320 -0.001 0.000 0.208 225 K C 1.603 178.232 176.600 0.048 0.000 1.047 225 K CA 1.457 57.642 56.287 -0.171 0.000 0.928 225 K CB -0.274 32.054 32.500 -0.287 0.000 0.716 225 K HN 0.331 nan 8.250 nan 0.000 0.446 226 W N 0.379 121.654 121.300 -0.042 0.000 2.342 226 W HA -0.197 4.463 4.660 0.001 0.000 0.297 226 W C 1.339 177.759 176.519 -0.165 0.000 1.213 226 W CA 1.374 58.679 57.345 -0.067 0.000 1.251 226 W CB -0.191 29.275 29.460 0.010 0.000 1.136 226 W HN -0.041 nan 8.180 nan 0.000 0.526 227 F N -0.261 119.727 119.950 0.063 0.000 2.186 227 F HA -0.201 4.325 4.527 -0.001 0.000 0.299 227 F C 2.243 177.885 175.800 -0.264 0.000 1.090 227 F CA 1.725 59.633 58.000 -0.153 0.000 1.307 227 F CB -1.050 37.957 39.000 0.012 0.000 1.019 227 F HN -0.298 nan 8.300 nan 0.000 0.489 228 V N -0.541 119.315 119.914 -0.096 0.000 2.358 228 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 228 V C 2.005 178.029 176.094 -0.117 0.000 1.047 228 V CA 1.833 64.070 62.300 -0.104 0.000 1.035 228 V CB -0.658 31.139 31.823 -0.044 0.000 0.658 228 V HN 0.208 nan 8.190 nan 0.000 0.452 229 E N 0.879 120.981 120.200 -0.164 0.000 2.152 229 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 229 E C 2.346 178.778 176.600 -0.280 0.000 0.983 229 E CA 1.444 57.734 56.400 -0.183 0.000 0.818 229 E CB -0.136 29.479 29.700 -0.143 0.000 0.758 229 E HN 0.773 nan 8.360 nan 0.000 0.467 230 S N -1.155 114.248 115.700 -0.494 0.000 2.483 230 S HA 0.035 4.504 4.470 -0.001 0.000 0.221 230 S C 1.852 176.289 174.600 -0.273 0.000 1.030 230 S CA 0.219 58.123 58.200 -0.492 0.000 0.925 230 S CB 0.349 62.990 63.200 -0.931 0.000 0.795 230 S HN 0.067 nan 8.310 nan 0.000 0.511 231 V N 1.087 120.877 119.914 -0.205 0.000 3.085 231 V HA 0.459 4.579 4.120 -0.001 0.000 0.245 231 V C 1.344 177.423 176.094 -0.025 0.000 1.114 231 V CA 0.571 62.838 62.300 -0.054 0.000 1.108 231 V CB -0.806 31.041 31.823 0.040 0.000 0.798 231 V HN 0.870 nan 8.190 nan 0.000 0.471 232 G N 0.194 108.966 108.800 -0.047 0.000 2.712 232 G HA2 0.395 4.355 3.960 -0.001 0.000 0.686 232 G HA3 0.395 4.355 3.960 -0.001 0.000 0.686 232 G C -0.580 174.320 174.900 0.001 0.000 1.321 232 G CA -0.181 44.907 45.100 -0.021 0.000 0.813 232 G HN 1.394 nan 8.290 nan 0.000 0.599 233 A N 0.589 123.415 122.820 0.009 0.000 2.574 233 A HA 0.796 5.115 4.320 -0.001 0.000 0.297 233 A C 0.327 177.924 177.584 0.023 0.000 1.062 233 A CA 0.582 52.638 52.037 0.031 0.000 0.686 233 A CB 1.260 20.297 19.000 0.061 0.000 1.285 233 A HN 0.702 nan 8.150 nan 0.000 0.403 234 D N 0.571 120.986 120.400 0.026 0.000 2.085 234 D HA 0.062 4.701 4.640 -0.001 0.000 0.199 234 D C 0.355 176.662 176.300 0.013 0.000 0.981 234 D CA 1.559 55.568 54.000 0.015 0.000 0.834 234 D CB 0.097 40.903 40.800 0.010 0.000 0.992 234 D HN 0.558 nan 8.370 nan 0.000 0.457 235 K N -0.310 120.100 120.400 0.016 0.000 2.281 235 K HA 0.661 4.981 4.320 -0.001 0.000 0.242 235 K C -1.445 175.152 176.600 -0.004 0.000 0.971 235 K CA -0.912 55.379 56.287 0.006 0.000 0.834 235 K CB 3.395 35.896 32.500 0.002 0.000 1.181 235 K HN -0.179 nan 8.250 nan 0.000 0.435 236 V N 1.990 121.885 119.914 -0.031 0.000 2.711 236 V HA 0.426 4.546 4.120 -0.001 0.000 0.304 236 V C -1.702 174.338 176.094 -0.091 0.000 1.097 236 V CA -0.593 61.644 62.300 -0.106 0.000 0.906 236 V CB 1.612 33.370 31.823 -0.108 0.000 1.015 236 V HN 0.608 nan 8.190 nan 0.000 0.427 237 K N 4.411 124.730 120.400 -0.136 0.000 2.352 237 K HA 0.640 4.960 4.320 -0.001 0.000 0.240 237 K C -0.957 175.631 176.600 -0.020 0.000 1.017 237 K CA -0.658 55.600 56.287 -0.048 0.000 0.851 237 K CB 2.696 35.179 32.500 -0.028 0.000 1.261 237 K HN 0.927 nan 8.250 nan 0.000 0.451 238 E N 0.733 120.989 120.200 0.093 0.000 2.317 238 E HA 0.453 4.803 4.350 -0.001 0.000 0.270 238 E C -1.096 175.572 176.600 0.114 0.000 0.885 238 E CA -0.739 55.772 56.400 0.185 0.000 0.760 238 E CB 1.458 31.333 29.700 0.292 0.000 1.227 238 E HN 0.423 nan 8.360 nan 0.000 0.434 239 I N 3.884 124.526 120.570 0.120 0.000 2.371 239 I HA 0.188 4.358 4.170 -0.001 0.000 0.282 239 I C 1.120 177.282 176.117 0.076 0.000 1.031 239 I CA -0.718 60.627 61.300 0.075 0.000 1.180 239 I CB 1.223 39.252 38.000 0.048 0.000 1.336 239 I HN 0.581 nan 8.210 nan 0.000 0.467 240 K N 3.298 123.736 120.400 0.063 0.000 2.228 240 K HA -0.173 4.146 4.320 -0.001 0.000 0.205 240 K C 0.842 177.465 176.600 0.038 0.000 1.045 240 K CA 1.551 57.868 56.287 0.050 0.000 0.931 240 K CB 0.170 32.694 32.500 0.039 0.000 0.727 240 K HN 0.616 nan 8.250 nan 0.000 0.458 241 E N -1.031 119.189 120.200 0.033 0.000 2.676 241 E HA 0.137 4.487 4.350 -0.001 0.000 0.222 241 E C -0.612 176.000 176.600 0.018 0.000 0.968 241 E CA -0.240 56.175 56.400 0.024 0.000 1.090 241 E CB 1.142 30.854 29.700 0.019 0.000 1.066 241 E HN 0.146 nan 8.360 nan 0.000 0.496 242 A N 2.485 125.318 122.820 0.022 0.000 2.462 242 A HA 0.155 4.474 4.320 -0.001 0.000 0.243 242 A C 0.235 177.823 177.584 0.007 0.000 1.076 242 A CA -0.224 51.818 52.037 0.008 0.000 0.773 242 A CB 0.222 19.231 19.000 0.015 0.000 1.010 242 A HN 0.116 nan 8.150 nan 0.000 0.493 243 D N 1.525 121.914 120.400 -0.019 0.000 2.511 243 D HA 0.489 5.129 4.640 -0.001 0.000 0.283 243 D C 1.237 177.512 176.300 -0.041 0.000 1.198 243 D CA 0.128 54.111 54.000 -0.028 0.000 1.097 243 D CB -0.120 40.651 40.800 -0.048 0.000 1.160 243 D HN 0.404 nan 8.370 nan 0.000 0.589 244 A N -0.965 121.815 122.820 -0.066 0.000 1.972 244 A HA -0.063 4.257 4.320 -0.001 0.000 0.219 244 A C 1.385 178.888 177.584 -0.135 0.000 1.169 244 A CA 1.092 53.108 52.037 -0.035 0.000 0.635 244 A CB -0.635 18.341 19.000 -0.039 0.000 0.810 244 A HN 0.417 nan 8.150 nan 0.000 0.446 245 M N 0.409 119.833 119.600 -0.295 0.000 3.462 245 M HA 0.211 4.690 4.480 -0.001 0.000 0.219 245 M C 1.475 177.622 176.300 -0.256 0.000 1.207 245 M CA -0.247 54.806 55.300 -0.411 0.000 1.284 245 M CB -0.821 31.397 32.600 -0.637 0.000 1.160 245 M HN 0.310 nan 8.290 nan 0.000 0.598 246 G N 2.227 110.921 108.800 -0.178 0.000 2.485 246 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.221 246 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.221 246 G C 1.453 176.288 174.900 -0.107 0.000 1.115 246 G CA 0.694 45.734 45.100 -0.100 0.000 0.751 246 G HN 0.604 nan 8.290 nan 0.000 0.567 247 M N -0.436 119.058 119.600 -0.177 0.000 2.476 247 M HA 0.267 4.747 4.480 -0.001 0.000 0.262 247 M C 1.816 178.027 176.300 -0.148 0.000 1.079 247 M CA 1.270 56.492 55.300 -0.130 0.000 1.104 247 M CB -0.704 31.788 32.600 -0.180 0.000 1.409 247 M HN 0.252 nan 8.290 nan 0.000 0.467 248 L N 0.389 121.520 121.223 -0.154 0.000 2.500 248 L HA 0.080 4.419 4.340 -0.001 0.000 0.219 248 L C 2.575 179.422 176.870 -0.037 0.000 1.057 248 L CA 0.875 55.662 54.840 -0.088 0.000 0.854 248 L CB -0.182 41.883 42.059 0.010 0.000 1.078 248 L HN 0.436 nan 8.230 nan 0.000 0.480 249 S N -1.609 114.066 115.700 -0.042 0.000 2.470 249 S HA 0.048 4.517 4.470 -0.001 0.000 0.222 249 S C 1.091 175.681 174.600 -0.017 0.000 1.024 249 S CA 0.058 58.250 58.200 -0.012 0.000 0.931 249 S CB 0.214 63.408 63.200 -0.009 0.000 0.791 249 S HN 0.279 nan 8.310 nan 0.000 0.513 250 Q N 1.090 120.872 119.800 -0.030 0.000 3.048 250 Q HA 0.297 4.636 4.340 -0.001 0.000 0.337 250 Q C -2.322 173.659 176.000 -0.032 0.000 0.845 250 Q CA -1.425 54.365 55.803 -0.022 0.000 0.942 250 Q CB 1.603 30.334 28.738 -0.011 0.000 1.454 250 Q HN 0.393 nan 8.270 nan 0.000 0.392 251 P HA -0.133 nan 4.420 nan 0.000 0.218 251 P C 1.171 178.446 177.300 -0.042 0.000 1.149 251 P CA 0.796 63.866 63.100 -0.050 0.000 0.817 251 P CB 0.458 32.112 31.700 -0.077 0.000 0.785 252 R N 0.065 120.545 120.500 -0.033 0.000 2.092 252 R HA -0.060 4.279 4.340 -0.001 0.000 0.231 252 R C 2.108 178.392 176.300 -0.027 0.000 1.119 252 R CA 1.038 57.121 56.100 -0.028 0.000 0.970 252 R CB -0.426 29.863 30.300 -0.018 0.000 0.864 252 R HN 0.272 nan 8.270 nan 0.000 0.440 253 E N 0.255 120.442 120.200 -0.021 0.000 2.107 253 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 253 E C 2.134 178.718 176.600 -0.027 0.000 0.982 253 E CA 0.773 57.163 56.400 -0.016 0.000 0.809 253 E CB -0.180 29.517 29.700 -0.005 0.000 0.756 253 E HN 0.098 nan 8.360 nan 0.000 0.459 254 V N 1.169 121.063 119.914 -0.033 0.000 2.453 254 V HA -0.227 3.893 4.120 -0.001 0.000 0.247 254 V C 2.643 178.686 176.094 -0.086 0.000 1.048 254 V CA 1.481 63.755 62.300 -0.043 0.000 1.049 254 V CB -0.745 31.066 31.823 -0.020 0.000 0.672 254 V HN 0.376 nan 8.190 nan 0.000 0.457 255 C N 0.798 120.043 119.300 -0.092 0.000 2.436 255 C HA -0.199 4.261 4.460 -0.001 0.000 0.277 255 C C 2.861 177.787 174.990 -0.107 0.000 1.241 255 C CA 1.628 60.568 59.018 -0.131 0.000 1.721 255 C CB -0.868 26.815 27.740 -0.095 0.000 2.043 255 C HN 0.555 nan 8.230 nan 0.000 0.472 256 K N -0.200 120.164 120.400 -0.060 0.000 2.044 256 K HA -0.182 4.138 4.320 -0.001 0.000 0.210 256 K C 2.120 178.698 176.600 -0.037 0.000 1.049 256 K CA 2.168 58.433 56.287 -0.037 0.000 0.927 256 K CB -0.558 31.931 32.500 -0.019 0.000 0.713 256 K HN 0.646 nan 8.250 nan 0.000 0.443 257 C N 0.212 119.487 119.300 -0.041 0.000 2.413 257 C HA -0.091 4.368 4.460 -0.001 0.000 0.276 257 C C 2.398 177.359 174.990 -0.048 0.000 1.248 257 C CA 0.377 59.373 59.018 -0.037 0.000 1.742 257 C CB -0.653 27.065 27.740 -0.037 0.000 2.017 257 C HN 0.429 nan 8.230 nan 0.000 0.481 258 L N -0.005 121.165 121.223 -0.089 0.000 2.240 258 L HA 0.079 4.419 4.340 -0.001 0.000 0.211 258 L C 2.086 178.920 176.870 -0.059 0.000 1.106 258 L CA 1.565 56.339 54.840 -0.111 0.000 0.793 258 L CB -0.601 41.290 42.059 -0.280 0.000 0.927 258 L HN 0.311 nan 8.230 nan 0.000 0.446 259 L N -1.551 119.632 121.223 -0.068 0.000 2.127 259 L HA -0.077 4.262 4.340 -0.001 0.000 0.203 259 L C 2.102 178.981 176.870 0.016 0.000 1.080 259 L CA 0.553 55.388 54.840 -0.009 0.000 0.768 259 L CB -0.665 41.395 42.059 0.002 0.000 0.924 259 L HN 0.133 nan 8.230 nan 0.000 0.444 260 D N 0.943 121.345 120.400 0.003 0.000 2.127 260 D HA -0.243 4.397 4.640 -0.001 0.000 0.190 260 D C 2.173 178.477 176.300 0.007 0.000 1.000 260 D CA 1.636 55.639 54.000 0.006 0.000 0.839 260 D CB -0.294 40.505 40.800 -0.001 0.000 0.955 260 D HN 0.237 nan 8.370 nan 0.000 0.446 261 I N 0.626 121.198 120.570 0.004 0.000 2.335 261 I HA -0.264 3.906 4.170 -0.001 0.000 0.251 261 I C 2.219 178.341 176.117 0.008 0.000 1.129 261 I CA 1.491 62.794 61.300 0.005 0.000 1.402 261 I CB -0.115 37.886 38.000 0.001 0.000 1.069 261 I HN 0.048 nan 8.210 nan 0.000 0.424 262 S N -1.688 114.028 115.700 0.026 0.000 2.492 262 S HA 0.079 4.549 4.470 -0.001 0.000 0.218 262 S C 0.718 175.312 174.600 -0.011 0.000 1.016 262 S CA -0.392 57.814 58.200 0.009 0.000 0.916 262 S CB -0.083 63.154 63.200 0.062 0.000 0.791 262 S HN 0.184 nan 8.310 nan 0.000 0.513 263 D N 0.000 120.406 120.400 0.011 0.000 6.856 263 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 263 D CA 0.000 54.009 54.000 0.015 0.000 0.868 263 D CB 0.000 40.819 40.800 0.031 0.000 0.688 263 D HN 0.000 nan 8.370 nan 0.000 0.683