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 3g7k_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDQMRIPCVI MRAGTSKGIF LKGNDLPADQ ELRDKVILRI FGSPDVRQID DATA SEQUENCE GLAGADPLTS KLAIIGPSTH PDADVDYTFA QVSITDAVVD YNGNCGNISA DATA SEQUENCE GVGPFAIDES FVKAVEPMTR VCIHNTNTGK LLYAEVEVED GKAKVSGDCK DATA SEQUENCE IDGVPGTNAP ELMDFSDTAG AATGKVLPTG NVVDVLSTSK GDIDVSIVDV DATA SEQUENCE ANPCIFVHAK DVNMTGTETP DVINGNADLL AYLEEIRAKC CVKIGMAATE DATA SEQUENCE KEASEKSPAF PMIAFVTKPE DYVDFSTGNT ISGDDVDLVS RLMFMQVLHK DATA SEQUENCE TYAGTATACT GSAARIPGTI VNQVLRDTGD EDTVRIGHPA GVIPVVSIVK DATA SEQUENCE DGKVEKAALI RTARRIMEGY VYVEKAKLV 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 0.000 174.621 174.600 0.034 0.000 1.055 2 S CA 0.000 58.219 58.200 0.032 0.000 1.107 2 S CB 0.000 63.212 63.200 0.019 0.000 0.593 3 D N 1.924 122.342 120.400 0.030 0.000 2.219 3 D HA 0.078 4.719 4.640 0.002 0.000 0.205 3 D C 0.632 176.966 176.300 0.056 0.000 0.970 3 D CA 1.015 55.034 54.000 0.031 0.000 0.851 3 D CB 0.199 41.007 40.800 0.013 0.000 0.943 3 D HN 0.640 nan 8.370 nan 0.000 0.488 4 Q N -0.125 119.730 119.800 0.091 0.000 2.345 4 Q HA 0.480 4.821 4.340 0.002 0.000 0.268 4 Q C -0.233 175.879 176.000 0.186 0.000 1.054 4 Q CA -0.611 55.293 55.803 0.167 0.000 0.835 4 Q CB 2.756 31.641 28.738 0.246 0.000 1.339 4 Q HN 0.148 nan 8.270 nan 0.000 0.447 5 M N -0.109 119.581 119.600 0.151 0.000 2.472 5 M HA 0.595 5.076 4.480 0.002 0.000 0.331 5 M C -0.692 175.601 176.300 -0.012 0.000 1.170 5 M CA -0.730 54.614 55.300 0.073 0.000 1.009 5 M CB 1.834 34.462 32.600 0.047 0.000 1.672 5 M HN 0.307 nan 8.290 nan 0.000 0.453 6 R N 2.340 122.759 120.500 -0.135 0.000 2.404 6 R HA 0.729 5.070 4.340 0.002 0.000 0.291 6 R C -1.214 175.064 176.300 -0.037 0.000 1.025 6 R CA -0.423 55.510 56.100 -0.277 0.000 0.991 6 R CB 1.331 31.379 30.300 -0.421 0.000 1.053 6 R HN 0.771 nan 8.270 nan 0.000 0.479 7 I N 4.638 125.224 120.570 0.028 0.000 2.478 7 I HA 0.304 4.476 4.170 0.002 0.000 0.287 7 I C -2.295 173.878 176.117 0.093 0.000 1.042 7 I CA -2.657 58.696 61.300 0.090 0.000 1.067 7 I CB 2.316 40.352 38.000 0.061 0.000 1.233 7 I HN 0.301 nan 8.210 nan 0.000 0.431 8 P HA 0.102 nan 4.420 nan 0.000 0.269 8 P C -0.847 176.413 177.300 -0.067 0.000 1.215 8 P CA -0.243 62.759 63.100 -0.163 0.000 0.780 8 P CB 0.691 32.328 31.700 -0.104 0.000 0.898 9 C N 2.260 121.496 119.300 -0.108 0.000 3.199 9 C HA 0.444 4.905 4.460 0.002 0.000 0.392 9 C C -1.388 173.607 174.990 0.009 0.000 1.050 9 C CA -0.203 58.810 59.018 -0.008 0.000 1.222 9 C CB 0.498 28.226 27.740 -0.020 0.000 1.595 9 C HN 0.334 nan 8.230 nan 0.000 0.560 10 V N 6.393 126.370 119.914 0.105 0.000 2.656 10 V HA 0.588 4.709 4.120 0.002 0.000 0.307 10 V C -0.292 175.877 176.094 0.124 0.000 1.051 10 V CA -0.375 61.995 62.300 0.117 0.000 0.893 10 V CB 1.983 33.945 31.823 0.233 0.000 0.999 10 V HN 0.737 nan 8.190 nan 0.000 0.426 11 I N 5.284 125.891 120.570 0.062 0.000 2.377 11 I HA 0.558 4.729 4.170 0.002 0.000 0.293 11 I C -0.328 175.804 176.117 0.025 0.000 0.987 11 I CA -0.265 61.074 61.300 0.065 0.000 1.185 11 I CB 1.582 39.597 38.000 0.024 0.000 1.341 11 I HN 0.414 nan 8.210 nan 0.000 0.455 12 M N 5.338 124.965 119.600 0.044 0.000 2.457 12 M HA 0.437 4.919 4.480 0.002 0.000 0.300 12 M C -0.449 175.875 176.300 0.039 0.000 1.141 12 M CA -0.677 54.593 55.300 -0.051 0.000 0.901 12 M CB 3.028 35.425 32.600 -0.339 0.000 1.687 12 M HN 0.461 nan 8.290 nan 0.000 0.449 13 R N 1.689 122.195 120.500 0.010 0.000 2.267 13 R HA 0.609 4.950 4.340 0.002 0.000 0.319 13 R C -1.167 175.152 176.300 0.033 0.000 1.067 13 R CA 0.016 56.139 56.100 0.038 0.000 0.936 13 R CB 0.659 30.972 30.300 0.021 0.000 1.006 13 R HN 0.792 nan 8.270 nan 0.000 0.452 14 A N 3.823 126.694 122.820 0.085 0.000 2.310 14 A HA 0.574 4.895 4.320 0.002 0.000 0.304 14 A C 0.590 178.218 177.584 0.074 0.000 1.231 14 A CA 0.118 52.207 52.037 0.086 0.000 0.799 14 A CB 1.199 20.311 19.000 0.187 0.000 1.162 14 A HN 0.998 nan 8.150 nan 0.000 0.486 15 G N 2.332 111.163 108.800 0.053 0.000 2.602 15 G HA2 -0.313 3.648 3.960 0.002 0.000 0.310 15 G HA3 -0.313 3.648 3.960 0.002 0.000 0.310 15 G C 0.998 175.929 174.900 0.052 0.000 1.183 15 G CA 1.635 46.767 45.100 0.052 0.000 0.979 15 G HN 2.046 nan 8.290 nan 0.000 0.545 16 T N -1.942 112.645 114.554 0.054 0.000 3.129 16 T HA 0.649 5.000 4.350 0.002 0.000 0.267 16 T C 0.629 175.363 174.700 0.056 0.000 1.018 16 T CA 1.004 63.139 62.100 0.058 0.000 0.903 16 T CB 0.415 69.322 68.868 0.064 0.000 1.067 16 T HN 0.812 nan 8.240 nan 0.000 0.549 17 S N 0.937 116.672 115.700 0.058 0.000 2.664 17 S HA 0.623 5.095 4.470 0.002 0.000 0.304 17 S C -0.629 174.027 174.600 0.093 0.000 1.099 17 S CA -0.955 57.284 58.200 0.066 0.000 1.003 17 S CB 2.092 65.331 63.200 0.065 0.000 1.092 17 S HN 0.294 nan 8.310 nan 0.000 0.525 18 K N 0.330 120.794 120.400 0.107 0.000 2.221 18 K HA 0.650 4.971 4.320 0.002 0.000 0.258 18 K C -0.517 176.191 176.600 0.181 0.000 0.944 18 K CA -0.507 55.855 56.287 0.124 0.000 0.823 18 K CB 1.435 33.987 32.500 0.086 0.000 1.113 18 K HN 0.815 nan 8.250 nan 0.000 0.431 19 G N 2.950 111.899 108.800 0.248 0.000 2.612 19 G HA2 0.517 4.478 3.960 0.002 0.000 0.298 19 G HA3 0.517 4.478 3.960 0.002 0.000 0.298 19 G C -1.145 173.949 174.900 0.322 0.000 1.336 19 G CA -0.768 44.518 45.100 0.310 0.000 0.953 19 G HN 0.531 nan 8.290 nan 0.000 0.482 20 I N 0.692 121.381 120.570 0.198 0.000 2.331 20 I HA 0.335 4.506 4.170 0.002 0.000 0.292 20 I C -0.805 175.417 176.117 0.176 0.000 0.998 20 I CA -0.345 61.048 61.300 0.154 0.000 1.267 20 I CB 1.126 39.073 38.000 -0.088 0.000 1.386 20 I HN 0.254 nan 8.210 nan 0.000 0.476 21 F N 7.054 126.985 119.950 -0.033 0.000 2.375 21 F HA 0.496 5.024 4.527 0.002 0.000 0.361 21 F C -0.166 175.571 175.800 -0.106 0.000 1.117 21 F CA -0.675 57.220 58.000 -0.175 0.000 1.037 21 F CB 0.971 39.686 39.000 -0.475 0.000 1.192 21 F HN 0.147 nan 8.300 nan 0.000 0.452 22 L N 3.686 124.928 121.223 0.032 0.000 2.330 22 L HA 0.512 4.853 4.340 0.002 0.000 0.271 22 L C -0.297 176.650 176.870 0.128 0.000 1.013 22 L CA -1.179 53.724 54.840 0.106 0.000 0.816 22 L CB 1.821 43.939 42.059 0.100 0.000 1.287 22 L HN 0.477 nan 8.230 nan 0.000 0.435 23 K N 0.516 121.058 120.400 0.237 0.000 2.218 23 K HA 0.229 4.550 4.320 0.002 0.000 0.276 23 K C 1.089 177.790 176.600 0.169 0.000 1.022 23 K CA 0.072 56.531 56.287 0.286 0.000 0.946 23 K CB 1.393 34.115 32.500 0.370 0.000 1.000 23 K HN 0.786 nan 8.250 nan 0.000 0.468 24 G N 2.482 111.363 108.800 0.134 0.000 2.574 24 G HA2 -0.320 3.641 3.960 0.002 0.000 0.220 24 G HA3 -0.320 3.641 3.960 0.002 0.000 0.220 24 G C 0.997 175.939 174.900 0.070 0.000 1.173 24 G CA 1.006 46.151 45.100 0.076 0.000 0.772 24 G HN 0.582 nan 8.290 nan 0.000 0.585 25 N N 0.879 119.628 118.700 0.082 0.000 2.521 25 N HA 0.014 4.755 4.740 0.002 0.000 0.188 25 N C 1.024 176.579 175.510 0.074 0.000 1.146 25 N CA 0.537 53.629 53.050 0.069 0.000 0.893 25 N CB 0.088 38.616 38.487 0.069 0.000 0.975 25 N HN 0.261 nan 8.380 nan 0.000 0.451 26 D N -0.348 120.105 120.400 0.089 0.000 2.346 26 D HA 0.050 4.691 4.640 0.002 0.000 0.206 26 D C 0.034 176.379 176.300 0.074 0.000 1.001 26 D CA 0.193 54.245 54.000 0.087 0.000 0.871 26 D CB 0.515 41.379 40.800 0.105 0.000 0.943 26 D HN 0.045 nan 8.370 nan 0.000 0.518 27 L N 1.298 122.561 121.223 0.067 0.000 2.334 27 L HA 0.402 4.744 4.340 0.002 0.000 0.275 27 L C -1.971 174.923 176.870 0.040 0.000 1.036 27 L CA -2.315 52.559 54.840 0.056 0.000 0.807 27 L CB 0.891 42.985 42.059 0.057 0.000 1.231 27 L HN -0.251 nan 8.230 nan 0.000 0.438 28 P HA 0.087 nan 4.420 nan 0.000 0.269 28 P C -0.078 177.228 177.300 0.010 0.000 1.217 28 P CA -0.024 63.089 63.100 0.022 0.000 0.783 28 P CB 0.600 32.312 31.700 0.021 0.000 0.898 29 A N 1.240 124.063 122.820 0.004 0.000 1.930 29 A HA -0.053 4.268 4.320 0.002 0.000 0.215 29 A C 0.931 178.504 177.584 -0.018 0.000 1.176 29 A CA 0.836 52.869 52.037 -0.007 0.000 0.632 29 A CB -0.874 18.122 19.000 -0.005 0.000 0.819 29 A HN 0.590 nan 8.150 nan 0.000 0.445 30 D N -0.409 119.984 120.400 -0.012 0.000 2.382 30 D HA 0.148 4.789 4.640 0.002 0.000 0.259 30 D C 1.005 177.292 176.300 -0.021 0.000 1.224 30 D CA 0.115 54.105 54.000 -0.016 0.000 0.894 30 D CB 0.910 41.705 40.800 -0.008 0.000 1.127 30 D HN 0.247 nan 8.370 nan 0.000 0.487 31 Q N 3.104 122.881 119.800 -0.038 0.000 2.096 31 Q HA -0.221 4.120 4.340 0.002 0.000 0.204 31 Q C 1.603 177.589 176.000 -0.023 0.000 0.982 31 Q CA 1.893 57.665 55.803 -0.051 0.000 0.850 31 Q CB -0.023 28.667 28.738 -0.080 0.000 0.901 31 Q HN 0.765 nan 8.270 nan 0.000 0.422 32 E N -0.945 119.245 120.200 -0.016 0.000 2.072 32 E HA -0.188 4.163 4.350 0.002 0.000 0.191 32 E C 1.771 178.372 176.600 0.002 0.000 0.985 32 E CA 1.047 57.444 56.400 -0.006 0.000 0.801 32 E CB -0.085 29.611 29.700 -0.008 0.000 0.750 32 E HN 0.377 nan 8.360 nan 0.000 0.452 33 L N 1.279 122.503 121.223 0.003 0.000 2.072 33 L HA -0.073 4.268 4.340 0.002 0.000 0.205 33 L C 2.529 179.409 176.870 0.018 0.000 1.079 33 L CA 1.549 56.395 54.840 0.011 0.000 0.752 33 L CB -0.489 41.577 42.059 0.011 0.000 0.906 33 L HN 0.008 nan 8.230 nan 0.000 0.436 34 R N -0.353 120.156 120.500 0.015 0.000 2.115 34 R HA -0.234 4.107 4.340 0.002 0.000 0.239 34 R C 1.835 178.156 176.300 0.036 0.000 1.133 34 R CA 2.368 58.483 56.100 0.026 0.000 0.935 34 R CB -0.457 29.852 30.300 0.014 0.000 0.853 34 R HN 0.370 nan 8.270 nan 0.000 0.433 35 D N -0.091 120.328 120.400 0.032 0.000 2.219 35 D HA -0.106 4.535 4.640 0.002 0.000 0.205 35 D C 1.692 177.997 176.300 0.007 0.000 0.970 35 D CA 1.146 55.162 54.000 0.026 0.000 0.851 35 D CB 0.019 40.840 40.800 0.035 0.000 0.943 35 D HN 0.365 nan 8.370 nan 0.000 0.488 36 K N 0.156 120.564 120.400 0.015 0.000 2.103 36 K HA -0.018 4.303 4.320 0.002 0.000 0.204 36 K C 2.127 178.748 176.600 0.034 0.000 1.052 36 K CA 0.411 56.709 56.287 0.018 0.000 0.945 36 K CB 0.035 32.545 32.500 0.018 0.000 0.722 36 K HN 0.009 nan 8.250 nan 0.000 0.443 37 V N 2.100 122.039 119.914 0.042 0.000 2.295 37 V HA -0.249 3.872 4.120 0.002 0.000 0.246 37 V C 2.232 178.379 176.094 0.088 0.000 1.049 37 V CA 1.612 63.950 62.300 0.062 0.000 1.024 37 V CB -0.384 31.476 31.823 0.060 0.000 0.648 37 V HN 0.246 nan 8.190 nan 0.000 0.447 38 I N -0.323 120.292 120.570 0.074 0.000 2.151 38 I HA -0.327 3.844 4.170 0.002 0.000 0.243 38 I C 2.342 178.531 176.117 0.120 0.000 1.080 38 I CA 1.789 63.144 61.300 0.091 0.000 1.339 38 I CB -0.402 37.575 38.000 -0.038 0.000 1.039 38 I HN 0.266 nan 8.210 nan 0.000 0.409 39 L N -0.197 121.047 121.223 0.036 0.000 2.046 39 L HA -0.203 4.138 4.340 0.002 0.000 0.208 39 L C 2.784 179.725 176.870 0.117 0.000 1.077 39 L CA 1.055 55.921 54.840 0.044 0.000 0.747 39 L CB -0.633 41.427 42.059 0.001 0.000 0.896 39 L HN 0.220 nan 8.230 nan 0.000 0.432 40 R N 0.275 120.838 120.500 0.105 0.000 2.075 40 R HA -0.043 4.298 4.340 0.002 0.000 0.232 40 R C 2.163 178.542 176.300 0.133 0.000 1.126 40 R CA 1.279 57.441 56.100 0.103 0.000 0.963 40 R CB -0.862 29.488 30.300 0.083 0.000 0.858 40 R HN 0.373 nan 8.270 nan 0.000 0.435 41 I N -0.080 120.593 120.570 0.172 0.000 2.208 41 I HA -0.264 3.907 4.170 0.002 0.000 0.245 41 I C 1.739 177.920 176.117 0.108 0.000 1.097 41 I CA 1.360 62.750 61.300 0.149 0.000 1.363 41 I CB -0.242 37.869 38.000 0.184 0.000 1.051 41 I HN -0.027 nan 8.210 nan 0.000 0.413 42 F N 0.483 120.443 119.950 0.017 0.000 2.512 42 F HA 0.151 4.679 4.527 0.002 0.000 0.296 42 F C 1.920 177.728 175.800 0.014 0.000 1.110 42 F CA 0.941 58.948 58.000 0.011 0.000 1.446 42 F CB -0.382 38.612 39.000 -0.009 0.000 1.092 42 F HN 0.186 nan 8.300 nan 0.000 0.554 43 G N 0.153 109.055 108.800 0.170 0.000 2.130 43 G HA2 -0.222 3.739 3.960 0.002 0.000 0.216 43 G HA3 -0.222 3.739 3.960 0.002 0.000 0.216 43 G C 0.173 175.126 174.900 0.089 0.000 0.999 43 G CA 0.149 45.311 45.100 0.102 0.000 0.686 43 G HN 0.266 nan 8.290 nan 0.000 0.515 44 S N 1.139 116.895 115.700 0.094 0.000 2.651 44 S HA 0.784 5.255 4.470 0.002 0.000 0.291 44 S C -2.012 172.601 174.600 0.022 0.000 1.141 44 S CA -0.918 57.310 58.200 0.046 0.000 1.027 44 S CB 2.228 65.439 63.200 0.019 0.000 1.043 44 S HN 0.334 nan 8.310 nan 0.000 0.530 45 P HA 0.556 nan 4.420 nan 0.000 0.282 45 P C -1.372 175.932 177.300 0.007 0.000 1.249 45 P CA -0.183 62.916 63.100 -0.002 0.000 0.806 45 P CB 0.631 32.321 31.700 -0.016 0.000 0.984 46 D N 0.921 121.326 120.400 0.008 0.000 2.266 46 D HA -0.036 4.605 4.640 0.002 0.000 0.174 46 D C 0.667 176.974 176.300 0.012 0.000 1.096 46 D CA -0.454 53.553 54.000 0.012 0.000 0.853 46 D CB 0.379 41.192 40.800 0.021 0.000 3.128 46 D HN -0.011 nan 8.370 nan 0.000 0.484 47 V N 3.344 123.262 119.914 0.007 0.000 2.453 47 V HA -0.186 3.935 4.120 0.002 0.000 0.252 47 V C 2.132 178.235 176.094 0.014 0.000 1.068 47 V CA 1.740 64.044 62.300 0.007 0.000 1.070 47 V CB -0.616 31.209 31.823 0.003 0.000 0.664 47 V HN 0.463 nan 8.190 nan 0.000 0.461 48 R N -0.762 119.748 120.500 0.017 0.000 2.254 48 R HA 0.189 4.530 4.340 0.002 0.000 0.195 48 R C 0.918 177.235 176.300 0.027 0.000 0.957 48 R CA 0.021 56.133 56.100 0.021 0.000 1.024 48 R CB -0.318 29.993 30.300 0.017 0.000 0.952 48 R HN 0.593 nan 8.270 nan 0.000 0.484 49 Q N 0.039 119.858 119.800 0.032 0.000 2.406 49 Q HA -0.225 4.116 4.340 0.002 0.000 0.339 49 Q C 0.497 176.517 176.000 0.033 0.000 1.337 49 Q CA 0.196 56.024 55.803 0.043 0.000 0.985 49 Q CB -1.089 27.686 28.738 0.061 0.000 1.216 49 Q HN 0.316 nan 8.270 nan 0.000 0.415 50 I N -0.130 120.456 120.570 0.027 0.000 2.761 50 I HA -0.081 4.090 4.170 0.002 0.000 0.261 50 I C 0.990 177.120 176.117 0.022 0.000 1.198 50 I CA 1.239 62.552 61.300 0.022 0.000 1.482 50 I CB 0.412 38.422 38.000 0.017 0.000 1.100 50 I HN 0.191 nan 8.210 nan 0.000 0.445 51 D N 0.451 120.867 120.400 0.028 0.000 2.894 51 D HA 0.431 5.072 4.640 0.002 0.000 0.273 51 D C 0.051 176.375 176.300 0.040 0.000 1.328 51 D CA 0.155 54.173 54.000 0.030 0.000 0.845 51 D CB -0.114 40.703 40.800 0.029 0.000 1.072 51 D HN 0.302 nan 8.370 nan 0.000 0.484 52 G N -1.016 107.805 108.800 0.035 0.000 2.606 52 G HA2 0.208 4.169 3.960 0.002 0.000 0.300 52 G HA3 0.208 4.169 3.960 0.002 0.000 0.300 52 G C 0.216 175.112 174.900 -0.007 0.000 1.360 52 G CA -0.563 44.557 45.100 0.032 0.000 0.783 52 G HN 0.115 nan 8.290 nan 0.000 0.484 53 L N 0.354 121.533 121.223 -0.073 0.000 2.209 53 L HA 0.283 4.624 4.340 0.002 0.000 0.207 53 L C 2.083 178.866 176.870 -0.145 0.000 1.094 53 L CA 0.928 55.693 54.840 -0.126 0.000 0.790 53 L CB -0.250 41.681 42.059 -0.213 0.000 0.932 53 L HN 0.652 nan 8.230 nan 0.000 0.447 54 A N -0.222 122.494 122.820 -0.172 0.000 2.386 54 A HA 0.337 4.658 4.320 0.002 0.000 0.246 54 A C 1.139 178.727 177.584 0.006 0.000 1.089 54 A CA 0.419 52.406 52.037 -0.083 0.000 0.790 54 A CB 0.143 19.199 19.000 0.093 0.000 1.042 54 A HN 0.314 nan 8.150 nan 0.000 0.497 55 G N -0.932 107.890 108.800 0.037 0.000 3.284 55 G HA2 0.502 4.464 3.960 0.002 0.000 0.236 55 G HA3 0.502 4.464 3.960 0.002 0.000 0.236 55 G C 0.830 175.760 174.900 0.049 0.000 1.158 55 G CA 0.865 45.989 45.100 0.040 0.000 0.774 55 G HN 2.264 nan 8.290 nan 0.000 0.545 56 A N -0.364 122.492 122.820 0.059 0.000 2.847 56 A HA -0.200 4.121 4.320 0.002 0.000 0.263 56 A C 0.149 177.758 177.584 0.042 0.000 1.391 56 A CA 1.470 53.536 52.037 0.048 0.000 0.866 56 A CB -2.048 16.973 19.000 0.036 0.000 1.057 56 A HN 0.611 nan 8.150 nan 0.000 0.673 57 D N -2.626 117.805 120.400 0.052 0.000 2.879 57 D HA 0.601 5.243 4.640 0.002 0.000 0.236 57 D C -1.627 174.710 176.300 0.063 0.000 1.171 57 D CA -1.622 52.405 54.000 0.045 0.000 0.868 57 D CB 1.485 42.312 40.800 0.045 0.000 1.598 57 D HN -0.100 nan 8.370 nan 0.000 0.497 58 P HA -0.114 nan 4.420 nan 0.000 0.217 58 P C 1.088 178.500 177.300 0.186 0.000 1.148 58 P CA 1.007 64.178 63.100 0.119 0.000 0.828 58 P CB 0.145 31.926 31.700 0.135 0.000 0.783 59 L N -1.394 119.879 121.223 0.084 0.000 2.622 59 L HA 0.016 4.357 4.340 0.002 0.000 0.233 59 L C 1.053 177.981 176.870 0.096 0.000 1.156 59 L CA 1.433 56.297 54.840 0.041 0.000 0.866 59 L CB -1.178 40.834 42.059 -0.079 0.000 0.980 59 L HN 0.169 nan 8.230 nan 0.000 0.448 60 T N -5.872 108.753 114.554 0.118 0.000 3.393 60 T HA 0.152 4.503 4.350 0.002 0.000 0.298 60 T C 0.494 175.300 174.700 0.176 0.000 1.004 60 T CA -0.246 61.928 62.100 0.123 0.000 0.956 60 T CB 0.461 69.377 68.868 0.080 0.000 1.182 60 T HN -0.011 nan 8.240 nan 0.000 0.497 61 S N 0.938 116.790 115.700 0.254 0.000 2.300 61 S HA 0.455 4.927 4.470 0.002 0.000 0.172 61 S C -0.857 173.969 174.600 0.376 0.000 1.484 61 S CA -0.633 57.807 58.200 0.401 0.000 1.265 61 S CB -0.174 63.169 63.200 0.239 0.000 1.313 61 S HN 0.452 nan 8.310 nan 0.000 0.387 62 K N 1.292 121.992 120.400 0.500 0.000 2.422 62 K HA 0.611 4.933 4.320 0.002 0.000 0.251 62 K C -1.565 175.272 176.600 0.396 0.000 0.933 62 K CA -0.848 55.668 56.287 0.381 0.000 0.798 62 K CB 2.261 35.039 32.500 0.464 0.000 1.238 62 K HN 0.261 nan 8.250 nan 0.000 0.428 63 L N 1.598 122.893 121.223 0.119 0.000 2.362 63 L HA 0.735 5.076 4.340 0.002 0.000 0.275 63 L C -1.492 175.356 176.870 -0.037 0.000 0.998 63 L CA -0.272 54.609 54.840 0.067 0.000 0.820 63 L CB 1.841 43.845 42.059 -0.092 0.000 1.270 63 L HN 0.775 nan 8.230 nan 0.000 0.415 64 A N 6.180 128.855 122.820 -0.242 0.000 2.318 64 A HA 0.788 5.109 4.320 0.002 0.000 0.317 64 A C -0.901 176.545 177.584 -0.230 0.000 1.159 64 A CA -0.444 51.432 52.037 -0.267 0.000 0.799 64 A CB 0.569 19.011 19.000 -0.929 0.000 1.194 64 A HN 0.681 nan 8.150 nan 0.000 0.479 65 I N 3.706 124.257 120.570 -0.033 0.000 2.354 65 I HA 0.380 4.551 4.170 0.002 0.000 0.292 65 I C -0.731 175.421 176.117 0.059 0.000 0.989 65 I CA -0.536 60.767 61.300 0.006 0.000 1.188 65 I CB 1.413 39.436 38.000 0.040 0.000 1.342 65 I HN 0.395 nan 8.210 nan 0.000 0.457 66 I N 4.790 125.403 120.570 0.072 0.000 2.433 66 I HA 0.701 4.872 4.170 0.002 0.000 0.292 66 I C 0.419 176.621 176.117 0.141 0.000 1.001 66 I CA -0.272 61.122 61.300 0.157 0.000 1.119 66 I CB 1.256 39.405 38.000 0.249 0.000 1.289 66 I HN 0.689 nan 8.210 nan 0.000 0.438 67 G N 5.778 114.596 108.800 0.031 0.000 2.727 67 G HA2 0.755 4.716 3.960 0.002 0.000 0.289 67 G HA3 0.755 4.716 3.960 0.002 0.000 0.289 67 G C -3.234 171.539 174.900 -0.210 0.000 1.418 67 G CA -1.203 43.835 45.100 -0.103 0.000 0.818 67 G HN 0.288 nan 8.290 nan 0.000 0.486 68 P HA 0.249 nan 4.420 nan 0.000 0.269 68 P C 0.211 177.481 177.300 -0.051 0.000 1.215 68 P CA -0.162 62.829 63.100 -0.181 0.000 0.780 68 P CB 0.998 32.619 31.700 -0.132 0.000 0.898 69 S N 0.571 116.262 115.700 -0.015 0.000 2.572 69 S HA 0.117 4.588 4.470 0.002 0.000 0.279 69 S C 0.786 175.412 174.600 0.045 0.000 1.341 69 S CA 0.345 58.575 58.200 0.050 0.000 1.043 69 S CB -0.464 62.769 63.200 0.054 0.000 0.887 69 S HN 0.465 nan 8.310 nan 0.000 0.516 70 T N 3.335 117.937 114.554 0.079 0.000 3.170 70 T HA 0.208 4.559 4.350 0.002 0.000 0.288 70 T C -0.832 173.828 174.700 -0.066 0.000 0.992 70 T CA -0.223 61.898 62.100 0.035 0.000 0.909 70 T CB -0.208 68.724 68.868 0.107 0.000 1.133 70 T HN 0.690 nan 8.240 nan 0.000 0.530 71 H N 1.452 120.397 119.070 -0.209 0.000 2.782 71 H HA 0.323 4.880 4.556 0.002 0.000 0.347 71 H C -2.361 172.885 175.328 -0.138 0.000 1.038 71 H CA -1.812 54.059 56.048 -0.294 0.000 1.255 71 H CB 2.908 32.310 29.762 -0.600 0.000 1.623 71 H HN -0.136 nan 8.280 nan 0.000 0.525 72 P HA -0.095 nan 4.420 nan 0.000 0.221 72 P C 0.302 177.666 177.300 0.108 0.000 1.145 72 P CA 1.008 64.084 63.100 -0.040 0.000 0.795 72 P CB 0.616 32.237 31.700 -0.131 0.000 0.775 73 D N -0.961 119.635 120.400 0.327 0.000 2.379 73 D HA 0.204 4.845 4.640 0.002 0.000 0.208 73 D C 0.762 177.139 176.300 0.128 0.000 1.065 73 D CA 0.135 54.265 54.000 0.217 0.000 0.848 73 D CB 0.364 41.310 40.800 0.244 0.000 0.949 73 D HN 0.116 nan 8.370 nan 0.000 0.509 74 A N 0.646 123.534 122.820 0.113 0.000 2.317 74 A HA 0.310 4.631 4.320 0.002 0.000 0.327 74 A C 0.707 178.327 177.584 0.060 0.000 1.178 74 A CA -0.588 51.468 52.037 0.032 0.000 0.817 74 A CB 1.181 20.181 19.000 -0.000 0.000 1.189 74 A HN -0.182 nan 8.150 nan 0.000 0.489 75 D N 0.515 120.947 120.400 0.054 0.000 2.183 75 D HA 0.028 4.670 4.640 0.002 0.000 0.203 75 D C 0.351 176.693 176.300 0.071 0.000 0.969 75 D CA 1.477 55.517 54.000 0.067 0.000 0.842 75 D CB 0.399 41.246 40.800 0.078 0.000 0.957 75 D HN 0.240 nan 8.370 nan 0.000 0.484 76 V N 0.211 120.174 119.914 0.080 0.000 3.114 76 V HA 0.209 4.330 4.120 0.002 0.000 0.308 76 V C -1.680 174.487 176.094 0.121 0.000 1.168 76 V CA -0.816 61.536 62.300 0.087 0.000 1.015 76 V CB 2.896 34.805 31.823 0.142 0.000 1.050 76 V HN -0.248 nan 8.190 nan 0.000 0.433 77 D N 2.074 122.539 120.400 0.109 0.000 2.168 77 D HA 0.506 5.147 4.640 0.002 0.000 0.246 77 D C -1.574 174.822 176.300 0.161 0.000 1.050 77 D CA 0.342 54.422 54.000 0.133 0.000 0.857 77 D CB 1.447 42.311 40.800 0.107 0.000 1.169 77 D HN 0.478 nan 8.370 nan 0.000 0.453 78 Y N 1.178 121.457 120.300 -0.035 0.000 2.329 78 Y HA 0.448 4.999 4.550 0.002 0.000 0.328 78 Y C -1.335 174.537 175.900 -0.046 0.000 0.992 78 Y CA -0.798 57.285 58.100 -0.027 0.000 1.151 78 Y CB 1.267 39.724 38.460 -0.006 0.000 1.150 78 Y HN 0.175 nan 8.280 nan 0.000 0.450 79 T N 7.992 122.463 114.554 -0.138 0.000 2.779 79 T HA 0.361 4.712 4.350 0.002 0.000 0.280 79 T C -1.167 173.404 174.700 -0.215 0.000 0.987 79 T CA -0.312 61.647 62.100 -0.235 0.000 0.966 79 T CB 0.452 69.290 68.868 -0.051 0.000 0.933 79 T HN 0.504 nan 8.240 nan 0.000 0.442 80 F N 3.006 122.669 119.950 -0.478 0.000 2.399 80 F HA 0.716 5.244 4.527 0.002 0.000 0.334 80 F C -0.314 175.391 175.800 -0.158 0.000 1.097 80 F CA -1.163 56.689 58.000 -0.246 0.000 1.076 80 F CB 0.598 39.457 39.000 -0.233 0.000 1.162 80 F HN 0.640 nan 8.300 nan 0.000 0.495 81 A N 4.700 126.704 122.820 -1.360 0.000 2.455 81 A HA 0.544 4.865 4.320 0.002 0.000 0.300 81 A C -1.529 175.127 177.584 -1.547 0.000 1.040 81 A CA -0.740 50.402 52.037 -1.492 0.000 0.697 81 A CB 1.463 19.713 19.000 -1.250 0.000 1.265 81 A HN 0.674 nan 8.150 nan 0.000 0.407 82 Q N 1.476 120.629 119.800 -1.079 0.000 2.322 82 Q HA 0.508 4.849 4.340 0.002 0.000 0.256 82 Q C -1.022 174.689 176.000 -0.482 0.000 0.960 82 Q CA -0.023 55.494 55.803 -0.476 0.000 0.934 82 Q CB 1.003 29.646 28.738 -0.159 0.000 1.200 82 Q HN 0.543 nan 8.270 nan 0.000 0.435 83 V N 3.926 123.558 119.914 -0.471 0.000 2.432 83 V HA 0.268 4.389 4.120 0.002 0.000 0.271 83 V C 0.296 176.226 176.094 -0.273 0.000 1.046 83 V CA -0.551 61.441 62.300 -0.513 0.000 0.945 83 V CB 1.074 32.325 31.823 -0.953 0.000 0.992 83 V HN 0.873 nan 8.190 nan 0.000 0.471 84 S N 4.376 119.933 115.700 -0.239 0.000 2.562 84 S HA 0.292 4.763 4.470 0.002 0.000 0.281 84 S C 0.966 175.506 174.600 -0.101 0.000 1.333 84 S CA -0.329 57.771 58.200 -0.166 0.000 1.052 84 S CB 0.393 63.497 63.200 -0.160 0.000 0.884 84 S HN 0.502 nan 8.310 nan 0.000 0.506 85 I N 3.426 123.955 120.570 -0.069 0.000 2.494 85 I HA -0.042 4.129 4.170 0.002 0.000 0.250 85 I C 2.517 178.618 176.117 -0.028 0.000 1.112 85 I CA 1.122 62.409 61.300 -0.023 0.000 1.438 85 I CB -0.440 37.556 38.000 -0.007 0.000 1.111 85 I HN 0.845 nan 8.210 nan 0.000 0.431 86 T N -3.257 111.269 114.554 -0.047 0.000 3.054 86 T HA 0.051 4.402 4.350 0.002 0.000 0.259 86 T C 0.564 175.238 174.700 -0.043 0.000 1.092 86 T CA 0.215 62.291 62.100 -0.040 0.000 1.121 86 T CB 0.105 68.946 68.868 -0.046 0.000 0.912 86 T HN 0.056 nan 8.240 nan 0.000 0.489 87 D N 0.181 120.546 120.400 -0.058 0.000 2.581 87 D HA 0.585 5.226 4.640 0.002 0.000 0.232 87 D C -0.887 175.375 176.300 -0.063 0.000 1.143 87 D CA -0.798 53.168 54.000 -0.057 0.000 0.881 87 D CB 2.080 42.841 40.800 -0.066 0.000 1.500 87 D HN 0.131 nan 8.370 nan 0.000 0.458 88 A N 1.624 124.413 122.820 -0.052 0.000 3.052 88 A HA 0.448 4.769 4.320 0.002 0.000 0.266 88 A C -0.515 177.028 177.584 -0.069 0.000 1.855 88 A CA -0.049 51.956 52.037 -0.053 0.000 1.473 88 A CB -0.594 18.386 19.000 -0.033 0.000 1.038 88 A HN 0.205 nan 8.150 nan 0.000 0.619 89 V N 1.530 121.383 119.914 -0.101 0.000 2.623 89 V HA 0.332 4.454 4.120 0.002 0.000 0.304 89 V C -0.665 175.316 176.094 -0.189 0.000 1.054 89 V CA -0.483 61.745 62.300 -0.120 0.000 0.882 89 V CB 2.161 33.915 31.823 -0.115 0.000 1.002 89 V HN 0.266 nan 8.190 nan 0.000 0.424 90 V N 3.766 123.563 119.914 -0.195 0.000 2.378 90 V HA 0.479 4.600 4.120 0.002 0.000 0.288 90 V C -0.721 175.134 176.094 -0.398 0.000 1.016 90 V CA -0.488 61.600 62.300 -0.352 0.000 0.840 90 V CB 1.869 33.506 31.823 -0.310 0.000 0.994 90 V HN 0.882 nan 8.190 nan 0.000 0.431 91 D N 3.675 123.766 120.400 -0.515 0.000 2.441 91 D HA 0.302 4.943 4.640 0.002 0.000 0.231 91 D C -0.246 175.804 176.300 -0.416 0.000 1.073 91 D CA -0.355 53.455 54.000 -0.317 0.000 0.850 91 D CB 1.148 41.826 40.800 -0.203 0.000 1.062 91 D HN 0.499 nan 8.370 nan 0.000 0.524 92 Y N 2.018 122.257 120.300 -0.101 0.000 2.532 92 Y HA 0.208 4.759 4.550 0.002 0.000 0.283 92 Y C 1.544 177.428 175.900 -0.027 0.000 1.181 92 Y CA -0.399 57.640 58.100 -0.100 0.000 1.256 92 Y CB -0.047 38.340 38.460 -0.121 0.000 1.112 92 Y HN 0.343 nan 8.280 nan 0.000 0.521 93 N N 0.648 119.451 118.700 0.170 0.000 2.515 93 N HA 0.091 4.832 4.740 0.002 0.000 0.191 93 N C 0.697 176.163 175.510 -0.072 0.000 1.182 93 N CA 0.632 53.757 53.050 0.125 0.000 0.879 93 N CB 0.515 39.112 38.487 0.183 0.000 0.984 93 N HN 0.470 nan 8.380 nan 0.000 0.453 94 G N -0.310 108.355 108.800 -0.226 0.000 2.600 94 G HA2 0.148 4.109 3.960 0.002 0.000 0.293 94 G HA3 0.148 4.109 3.960 0.002 0.000 0.293 94 G C -1.269 173.372 174.900 -0.432 0.000 1.408 94 G CA -0.484 44.075 45.100 -0.902 0.000 0.782 94 G HN -0.023 nan 8.290 nan 0.000 0.482 95 N N -1.480 116.903 118.700 -0.529 0.000 2.476 95 N HA 0.542 5.283 4.740 0.002 0.000 0.275 95 N C -1.127 174.165 175.510 -0.363 0.000 1.190 95 N CA -0.438 52.439 53.050 -0.289 0.000 0.977 95 N CB 1.694 40.061 38.487 -0.200 0.000 1.200 95 N HN 0.550 nan 8.380 nan 0.000 0.515 96 C N 1.196 120.237 119.300 -0.433 0.000 2.364 96 C HA 0.651 5.112 4.460 0.002 0.000 0.324 96 C C 1.705 176.620 174.990 -0.125 0.000 1.234 96 C CA -0.347 58.355 59.018 -0.527 0.000 1.417 96 C CB 0.048 27.035 27.740 -1.256 0.000 2.101 96 C HN 0.846 nan 8.230 nan 0.000 0.466 97 G N 3.911 112.641 108.800 -0.116 0.000 2.414 97 G HA2 -0.139 3.822 3.960 0.002 0.000 0.215 97 G HA3 -0.139 3.822 3.960 0.002 0.000 0.215 97 G C 1.408 176.393 174.900 0.142 0.000 1.188 97 G CA 0.720 45.872 45.100 0.087 0.000 0.783 97 G HN 0.759 nan 8.290 nan 0.000 0.537 98 N N 0.894 119.604 118.700 0.017 0.000 2.013 98 N HA -0.118 4.624 4.740 0.002 0.000 0.195 98 N C 2.211 177.753 175.510 0.054 0.000 1.051 98 N CA 1.126 54.199 53.050 0.038 0.000 0.851 98 N CB -0.407 38.086 38.487 0.009 0.000 1.044 98 N HN 0.101 nan 8.380 nan 0.000 0.422 99 I N 1.695 122.281 120.570 0.028 0.000 2.185 99 I HA -0.249 3.922 4.170 0.002 0.000 0.246 99 I C 2.468 178.594 176.117 0.015 0.000 1.088 99 I CA 1.285 62.640 61.300 0.093 0.000 1.347 99 I CB -1.727 36.320 38.000 0.078 0.000 1.041 99 I HN 0.189 nan 8.210 nan 0.000 0.415 100 S N 1.247 116.909 115.700 -0.064 0.000 2.465 100 S HA -0.083 4.388 4.470 0.002 0.000 0.241 100 S C 2.089 176.629 174.600 -0.101 0.000 1.000 100 S CA 0.941 59.002 58.200 -0.232 0.000 0.964 100 S CB -0.438 62.781 63.200 0.033 0.000 0.763 100 S HN 0.429 nan 8.310 nan 0.000 0.512 101 A N 1.057 123.879 122.820 0.003 0.000 2.066 101 A HA 0.379 4.700 4.320 0.002 0.000 0.218 101 A C 2.186 179.773 177.584 0.005 0.000 1.157 101 A CA 0.965 53.006 52.037 0.007 0.000 0.670 101 A CB -1.183 17.838 19.000 0.034 0.000 0.804 101 A HN 0.663 nan 8.150 nan 0.000 0.453 102 G N -1.042 107.787 108.800 0.048 0.000 2.777 102 G HA2 0.161 4.122 3.960 0.002 0.000 0.211 102 G HA3 0.161 4.122 3.960 0.002 0.000 0.211 102 G C 1.255 176.146 174.900 -0.015 0.000 1.149 102 G CA 0.875 45.945 45.100 -0.051 0.000 0.785 102 G HN 0.249 nan 8.290 nan 0.000 0.536 103 V N 1.573 121.537 119.914 0.084 0.000 2.283 103 V HA -0.028 4.093 4.120 0.002 0.000 0.243 103 V C 3.126 179.297 176.094 0.129 0.000 1.039 103 V CA 2.039 64.409 62.300 0.117 0.000 1.016 103 V CB -1.012 30.711 31.823 -0.166 0.000 0.650 103 V HN 0.364 nan 8.190 nan 0.000 0.449 104 G N 0.874 109.702 108.800 0.047 0.000 2.514 104 G HA2 -0.229 3.732 3.960 0.002 0.000 0.217 104 G HA3 -0.229 3.732 3.960 0.002 0.000 0.217 104 G C -0.175 174.755 174.900 0.050 0.000 1.198 104 G CA 1.368 46.498 45.100 0.050 0.000 0.780 104 G HN 0.500 nan 8.290 nan 0.000 0.565 105 P HA -0.154 nan 4.420 nan 0.000 0.216 105 P C 1.611 178.906 177.300 -0.008 0.000 1.153 105 P CA 0.920 64.011 63.100 -0.016 0.000 0.858 105 P CB -0.162 31.508 31.700 -0.049 0.000 0.789 106 F N 0.379 120.249 119.950 -0.133 0.000 2.146 106 F HA -0.109 4.419 4.527 0.002 0.000 0.298 106 F C 2.161 177.930 175.800 -0.052 0.000 1.096 106 F CA 1.500 59.426 58.000 -0.124 0.000 1.275 106 F CB -0.644 38.291 39.000 -0.109 0.000 1.008 106 F HN -0.147 nan 8.300 nan 0.000 0.480 107 A N 0.541 123.502 122.820 0.234 0.000 1.930 107 A HA -0.104 4.217 4.320 0.002 0.000 0.217 107 A C 2.204 179.768 177.584 -0.032 0.000 1.175 107 A CA 1.846 54.003 52.037 0.201 0.000 0.627 107 A CB -1.075 18.110 19.000 0.308 0.000 0.815 107 A HN 0.511 nan 8.150 nan 0.000 0.443 108 I N -0.238 120.306 120.570 -0.044 0.000 2.233 108 I HA -0.172 3.999 4.170 0.002 0.000 0.243 108 I C 1.663 177.676 176.117 -0.174 0.000 1.093 108 I CA 1.275 62.527 61.300 -0.080 0.000 1.380 108 I CB -0.388 37.584 38.000 -0.046 0.000 1.067 108 I HN 0.173 nan 8.210 nan 0.000 0.413 109 D N 0.724 120.990 120.400 -0.223 0.000 2.218 109 D HA -0.148 4.494 4.640 0.002 0.000 0.204 109 D C 1.822 177.888 176.300 -0.389 0.000 0.976 109 D CA 1.016 54.856 54.000 -0.268 0.000 0.853 109 D CB -0.183 40.467 40.800 -0.249 0.000 0.939 109 D HN 0.321 nan 8.370 nan 0.000 0.481 110 E N -0.205 119.639 120.200 -0.594 0.000 2.479 110 E HA 0.096 4.447 4.350 0.002 0.000 0.193 110 E C 0.266 176.441 176.600 -0.708 0.000 1.049 110 E CA -0.042 55.887 56.400 -0.786 0.000 0.870 110 E CB 0.475 29.400 29.700 -1.292 0.000 0.944 110 E HN -0.066 nan 8.360 nan 0.000 0.492 111 S N -0.148 115.299 115.700 -0.423 0.000 3.482 111 S HA -0.157 4.314 4.470 0.002 0.000 0.294 111 S C 0.656 175.217 174.600 -0.064 0.000 1.244 111 S CA 0.394 58.467 58.200 -0.211 0.000 0.911 111 S CB -1.623 61.482 63.200 -0.159 0.000 1.070 111 S HN 0.222 nan 8.310 nan 0.000 0.614 112 F N 0.582 120.516 119.950 -0.027 0.000 2.407 112 F HA 0.203 4.731 4.527 0.002 0.000 0.299 112 F C 1.190 177.003 175.800 0.022 0.000 1.097 112 F CA 0.285 58.295 58.000 0.017 0.000 1.422 112 F CB 0.091 39.127 39.000 0.059 0.000 1.067 112 F HN 0.175 nan 8.300 nan 0.000 0.539 113 V N 0.119 120.131 119.914 0.163 0.000 2.588 113 V HA 0.209 4.330 4.120 0.002 0.000 0.304 113 V C -0.020 176.100 176.094 0.043 0.000 1.042 113 V CA -1.833 60.526 62.300 0.099 0.000 0.877 113 V CB 2.055 33.934 31.823 0.094 0.000 0.996 113 V HN -0.118 nan 8.190 nan 0.000 0.425 114 K N 3.496 123.918 120.400 0.038 0.000 2.472 114 K HA 0.387 4.709 4.320 0.002 0.000 0.280 114 K C 0.330 176.935 176.600 0.007 0.000 1.028 114 K CA 0.062 56.358 56.287 0.017 0.000 1.045 114 K CB 0.551 33.063 32.500 0.020 0.000 0.902 114 K HN 0.910 nan 8.250 nan 0.000 0.478 115 A N 4.102 126.918 122.820 -0.008 0.000 2.454 115 A HA 0.264 4.585 4.320 0.002 0.000 0.260 115 A C -0.593 176.987 177.584 -0.006 0.000 1.106 115 A CA -0.515 51.515 52.037 -0.012 0.000 0.780 115 A CB 0.422 19.407 19.000 -0.025 0.000 1.044 115 A HN 0.498 nan 8.150 nan 0.000 0.498 116 V N 4.372 124.285 119.914 -0.002 0.000 2.409 116 V HA 0.213 4.334 4.120 0.002 0.000 0.291 116 V C 0.388 176.479 176.094 -0.004 0.000 1.020 116 V CA -0.663 61.637 62.300 -0.001 0.000 0.848 116 V CB 1.310 33.136 31.823 0.005 0.000 0.990 116 V HN 1.020 nan 8.190 nan 0.000 0.430 117 E N 5.083 125.279 120.200 -0.006 0.000 2.408 117 E HA 0.153 4.504 4.350 0.002 0.000 0.259 117 E C -1.175 175.421 176.600 -0.005 0.000 1.110 117 E CA -1.015 55.381 56.400 -0.007 0.000 0.929 117 E CB 0.442 30.137 29.700 -0.009 0.000 0.971 117 E HN 0.504 nan 8.360 nan 0.000 0.438 118 P HA -0.295 nan 4.420 nan 0.000 0.231 118 P C -0.147 177.150 177.300 -0.006 0.000 0.698 118 P CA 1.895 64.992 63.100 -0.006 0.000 1.141 118 P CB -0.091 31.606 31.700 -0.005 0.000 0.591 119 M N -2.330 117.268 119.600 -0.003 0.000 2.326 119 M HA 0.316 4.797 4.480 0.002 0.000 0.292 119 M C -1.020 175.282 176.300 0.003 0.000 1.081 119 M CA -0.019 55.281 55.300 -0.001 0.000 0.919 119 M CB 2.711 35.310 32.600 -0.001 0.000 1.634 119 M HN -0.330 nan 8.290 nan 0.000 0.451 120 T N 2.996 117.553 114.554 0.006 0.000 2.779 120 T HA 0.463 4.814 4.350 0.002 0.000 0.280 120 T C -0.533 174.180 174.700 0.022 0.000 0.987 120 T CA -0.658 61.449 62.100 0.013 0.000 0.966 120 T CB 1.245 70.119 68.868 0.011 0.000 0.933 120 T HN 0.539 nan 8.240 nan 0.000 0.442 121 R N 2.664 123.183 120.500 0.032 0.000 2.265 121 R HA 0.516 4.858 4.340 0.002 0.000 0.314 121 R C -1.237 175.102 176.300 0.065 0.000 1.053 121 R CA -0.305 55.825 56.100 0.052 0.000 0.931 121 R CB 0.405 30.739 30.300 0.057 0.000 1.024 121 R HN 0.407 nan 8.270 nan 0.000 0.457 122 V N 5.395 125.349 119.914 0.067 0.000 2.407 122 V HA 0.195 4.316 4.120 0.002 0.000 0.291 122 V C -0.141 175.978 176.094 0.040 0.000 1.018 122 V CA -0.975 61.359 62.300 0.058 0.000 0.842 122 V CB 1.352 33.203 31.823 0.045 0.000 0.996 122 V HN 0.872 nan 8.190 nan 0.000 0.426 123 C N 7.476 126.792 119.300 0.027 0.000 2.369 123 C HA 0.745 5.206 4.460 0.002 0.000 0.358 123 C C -0.129 174.781 174.990 -0.133 0.000 1.274 123 C CA -0.356 58.583 59.018 -0.133 0.000 1.935 123 C CB -0.847 26.853 27.740 -0.067 0.000 2.431 123 C HN 0.803 nan 8.230 nan 0.000 0.545 124 I N 5.487 125.927 120.570 -0.217 0.000 2.447 124 I HA 0.245 4.416 4.170 0.002 0.000 0.287 124 I C -0.613 175.482 176.117 -0.037 0.000 1.023 124 I CA -0.348 60.916 61.300 -0.062 0.000 1.083 124 I CB 1.291 39.275 38.000 -0.028 0.000 1.245 124 I HN 0.725 nan 8.210 nan 0.000 0.434 125 H N 6.168 125.199 119.070 -0.066 0.000 2.820 125 H HA 0.265 4.822 4.556 0.002 0.000 0.278 125 H C -0.283 175.049 175.328 0.006 0.000 1.142 125 H CA -0.488 55.511 56.048 -0.083 0.000 1.346 125 H CB 0.403 30.125 29.762 -0.067 0.000 1.438 125 H HN 0.498 nan 8.280 nan 0.000 0.473 126 N N 3.516 122.075 118.700 -0.235 0.000 2.416 126 N HA -0.023 4.718 4.740 0.002 0.000 0.265 126 N C 0.842 176.014 175.510 -0.564 0.000 1.195 126 N CA 0.425 53.284 53.050 -0.318 0.000 0.943 126 N CB 0.818 39.200 38.487 -0.174 0.000 1.115 126 N HN 0.686 nan 8.380 nan 0.000 0.481 127 T N 2.662 116.890 114.554 -0.545 0.000 2.720 127 T HA -0.111 4.240 4.350 0.002 0.000 0.268 127 T C 1.277 175.825 174.700 -0.252 0.000 1.037 127 T CA 1.201 63.045 62.100 -0.428 0.000 1.144 127 T CB -0.165 68.546 68.868 -0.261 0.000 0.864 127 T HN 0.597 nan 8.240 nan 0.000 0.444 128 N N -0.017 118.547 118.700 -0.227 0.000 2.381 128 N HA -0.054 4.687 4.740 0.002 0.000 0.182 128 N C 1.486 176.924 175.510 -0.121 0.000 1.025 128 N CA 1.100 54.067 53.050 -0.138 0.000 0.888 128 N CB 0.030 38.440 38.487 -0.129 0.000 0.965 128 N HN 0.303 nan 8.380 nan 0.000 0.438 129 T N -1.855 112.617 114.554 -0.136 0.000 2.992 129 T HA 0.257 4.608 4.350 0.002 0.000 0.255 129 T C 1.069 175.747 174.700 -0.036 0.000 0.938 129 T CA 0.675 62.717 62.100 -0.097 0.000 0.895 129 T CB 0.433 69.225 68.868 -0.127 0.000 1.221 129 T HN 0.337 nan 8.240 nan 0.000 0.512 130 G N 2.153 110.937 108.800 -0.027 0.000 2.245 130 G HA2 -0.229 3.732 3.960 0.002 0.000 0.264 130 G HA3 -0.229 3.732 3.960 0.002 0.000 0.264 130 G C 0.177 175.172 174.900 0.157 0.000 0.985 130 G CA 0.385 45.568 45.100 0.139 0.000 0.625 130 G HN 0.425 nan 8.290 nan 0.000 0.536 131 K N 0.166 120.593 120.400 0.046 0.000 2.126 131 K HA 0.676 4.997 4.320 0.002 0.000 0.257 131 K C 0.590 177.194 176.600 0.006 0.000 1.007 131 K CA -0.429 55.882 56.287 0.040 0.000 0.928 131 K CB 0.963 33.485 32.500 0.036 0.000 1.013 131 K HN 0.320 nan 8.250 nan 0.000 0.473 132 L N 2.522 123.708 121.223 -0.063 0.000 2.317 132 L HA 0.510 4.851 4.340 0.002 0.000 0.281 132 L C -0.163 176.554 176.870 -0.255 0.000 1.024 132 L CA -0.839 53.866 54.840 -0.225 0.000 0.810 132 L CB 0.752 42.582 42.059 -0.382 0.000 1.240 132 L HN 0.269 nan 8.230 nan 0.000 0.427 133 L N 1.537 122.552 121.223 -0.346 0.000 2.323 133 L HA 0.617 4.958 4.340 0.002 0.000 0.265 133 L C -1.343 175.192 176.870 -0.559 0.000 1.012 133 L CA -0.900 53.755 54.840 -0.308 0.000 0.820 133 L CB 1.468 43.414 42.059 -0.187 0.000 1.334 133 L HN 0.310 nan 8.230 nan 0.000 0.427 134 Y N 0.259 120.471 120.300 -0.145 0.000 2.446 134 Y HA 0.772 5.323 4.550 0.002 0.000 0.345 134 Y C 0.046 175.862 175.900 -0.139 0.000 0.984 134 Y CA -0.773 57.264 58.100 -0.105 0.000 1.058 134 Y CB 2.288 40.701 38.460 -0.077 0.000 1.220 134 Y HN 0.664 nan 8.280 nan 0.000 0.455 135 A N 2.255 125.099 122.820 0.040 0.000 2.371 135 A HA 0.728 5.050 4.320 0.002 0.000 0.311 135 A C -1.112 176.485 177.584 0.022 0.000 1.068 135 A CA -0.861 51.170 52.037 -0.009 0.000 0.744 135 A CB 1.086 20.065 19.000 -0.034 0.000 1.239 135 A HN 0.791 nan 8.150 nan 0.000 0.435 136 E N 1.090 121.293 120.200 0.004 0.000 2.145 136 E HA 0.516 4.867 4.350 0.002 0.000 0.270 136 E C -1.279 175.320 176.600 -0.001 0.000 0.906 136 E CA -0.564 55.840 56.400 0.007 0.000 0.761 136 E CB 2.133 31.834 29.700 0.003 0.000 1.116 136 E HN 0.392 nan 8.360 nan 0.000 0.408 137 V N 3.155 123.070 119.914 0.001 0.000 2.495 137 V HA 0.170 4.291 4.120 0.002 0.000 0.298 137 V C -0.082 176.009 176.094 -0.006 0.000 1.031 137 V CA -0.951 61.346 62.300 -0.004 0.000 0.871 137 V CB 1.727 33.547 31.823 -0.004 0.000 0.988 137 V HN 0.640 nan 8.190 nan 0.000 0.432 138 E N 2.955 123.150 120.200 -0.009 0.000 2.265 138 E HA 0.341 4.692 4.350 0.002 0.000 0.272 138 E C -0.916 175.675 176.600 -0.014 0.000 1.067 138 E CA -0.155 56.238 56.400 -0.010 0.000 0.900 138 E CB 1.506 31.200 29.700 -0.010 0.000 1.017 138 E HN 0.411 nan 8.360 nan 0.000 0.431 139 V N 3.423 123.329 119.914 -0.014 0.000 2.581 139 V HA 0.333 4.454 4.120 0.002 0.000 0.303 139 V C -0.061 176.022 176.094 -0.018 0.000 1.041 139 V CA -0.549 61.740 62.300 -0.019 0.000 0.907 139 V CB 1.804 33.617 31.823 -0.017 0.000 0.994 139 V HN 0.686 nan 8.190 nan 0.000 0.442 140 E N 2.498 122.684 120.200 -0.022 0.000 2.290 140 E HA 0.288 4.639 4.350 0.002 0.000 0.274 140 E C -1.249 175.336 176.600 -0.025 0.000 0.889 140 E CA -0.502 55.886 56.400 -0.021 0.000 0.760 140 E CB 1.388 31.077 29.700 -0.019 0.000 1.206 140 E HN 0.807 nan 8.360 nan 0.000 0.419 141 D N 3.245 123.631 120.400 -0.023 0.000 2.723 141 D HA -0.203 4.438 4.640 0.002 0.000 0.236 141 D C 0.701 176.981 176.300 -0.033 0.000 1.138 141 D CA 1.495 55.479 54.000 -0.026 0.000 0.676 141 D CB -1.199 39.586 40.800 -0.025 0.000 1.069 141 D HN 0.998 nan 8.370 nan 0.000 0.430 142 G N -0.930 107.850 108.800 -0.033 0.000 2.212 142 G HA2 -0.355 3.606 3.960 0.002 0.000 0.266 142 G HA3 -0.355 3.606 3.960 0.002 0.000 0.266 142 G C 0.363 175.231 174.900 -0.054 0.000 0.978 142 G CA 1.069 46.144 45.100 -0.041 0.000 0.632 142 G HN 0.405 nan 8.290 nan 0.000 0.537 143 K N 0.085 120.453 120.400 -0.052 0.000 2.340 143 K HA 0.782 5.104 4.320 0.002 0.000 0.244 143 K C 0.322 176.891 176.600 -0.051 0.000 0.973 143 K CA -0.210 56.039 56.287 -0.063 0.000 0.828 143 K CB 1.726 34.185 32.500 -0.068 0.000 1.226 143 K HN 0.726 nan 8.250 nan 0.000 0.437 144 A N 2.194 124.981 122.820 -0.056 0.000 2.520 144 A HA 0.053 4.374 4.320 0.002 0.000 0.245 144 A C 0.238 177.798 177.584 -0.039 0.000 1.072 144 A CA 0.172 52.183 52.037 -0.043 0.000 0.761 144 A CB -0.088 18.884 19.000 -0.047 0.000 1.004 144 A HN 0.378 nan 8.150 nan 0.000 0.499 145 K N 2.174 122.556 120.400 -0.030 0.000 2.448 145 K HA 0.140 4.461 4.320 0.002 0.000 0.278 145 K C 0.911 177.496 176.600 -0.026 0.000 1.009 145 K CA 0.086 56.358 56.287 -0.025 0.000 0.995 145 K CB 1.152 33.640 32.500 -0.019 0.000 0.917 145 K HN 0.474 nan 8.250 nan 0.000 0.481 146 V N 1.381 121.281 119.914 -0.025 0.000 2.690 146 V HA -0.029 4.092 4.120 0.002 0.000 0.240 146 V C 0.710 176.795 176.094 -0.016 0.000 1.078 146 V CA 0.681 62.967 62.300 -0.023 0.000 1.102 146 V CB 0.289 32.097 31.823 -0.026 0.000 0.800 146 V HN 0.601 nan 8.190 nan 0.000 0.479 147 S N -0.094 115.597 115.700 -0.015 0.000 2.565 147 S HA 0.621 5.092 4.470 0.002 0.000 0.276 147 S C 0.292 174.887 174.600 -0.009 0.000 1.326 147 S CA 0.480 58.673 58.200 -0.011 0.000 1.045 147 S CB 1.026 64.219 63.200 -0.012 0.000 0.918 147 S HN 0.748 nan 8.310 nan 0.000 0.505 148 G N 1.271 110.067 108.800 -0.007 0.000 2.321 148 G HA2 0.298 4.260 3.960 0.002 0.000 0.296 148 G HA3 0.298 4.260 3.960 0.002 0.000 0.296 148 G C -1.541 173.357 174.900 -0.003 0.000 1.287 148 G CA -0.634 44.462 45.100 -0.005 0.000 0.846 148 G HN 0.499 nan 8.290 nan 0.000 0.508 149 D N -0.424 119.975 120.400 -0.002 0.000 2.462 149 D HA 0.204 4.845 4.640 0.002 0.000 0.221 149 D C 0.073 176.374 176.300 0.001 0.000 1.173 149 D CA 0.069 54.068 54.000 -0.001 0.000 0.831 149 D CB 0.790 41.589 40.800 -0.002 0.000 1.001 149 D HN 0.392 nan 8.370 nan 0.000 0.499 150 C N 1.683 120.985 119.300 0.004 0.000 2.330 150 C HA 0.530 4.991 4.460 0.002 0.000 0.344 150 C C -0.017 174.980 174.990 0.011 0.000 1.273 150 C CA -0.567 58.456 59.018 0.008 0.000 1.879 150 C CB 0.098 27.843 27.740 0.009 0.000 2.376 150 C HN -0.005 nan 8.230 nan 0.000 0.534 151 K N 5.893 126.302 120.400 0.015 0.000 2.244 151 K HA 0.754 5.075 4.320 0.002 0.000 0.260 151 K C -0.770 175.849 176.600 0.032 0.000 0.951 151 K CA -0.476 55.822 56.287 0.018 0.000 0.826 151 K CB 0.723 33.230 32.500 0.012 0.000 1.108 151 K HN 0.737 nan 8.250 nan 0.000 0.433 152 I N 0.156 120.750 120.570 0.041 0.000 2.498 152 I HA 0.530 4.701 4.170 0.002 0.000 0.290 152 I C -1.001 175.165 176.117 0.082 0.000 1.032 152 I CA -0.889 60.450 61.300 0.066 0.000 1.073 152 I CB 1.987 40.026 38.000 0.066 0.000 1.251 152 I HN 0.351 nan 8.210 nan 0.000 0.426 153 D N 5.149 125.622 120.400 0.123 0.000 2.383 153 D HA 0.414 5.055 4.640 0.002 0.000 0.252 153 D C 1.116 177.535 176.300 0.198 0.000 1.166 153 D CA 1.279 55.362 54.000 0.140 0.000 0.879 153 D CB 1.546 42.429 40.800 0.138 0.000 1.164 153 D HN 1.074 nan 8.370 nan 0.000 0.462 154 G N 1.104 109.981 108.800 0.129 0.000 2.231 154 G HA2 -0.193 3.768 3.960 0.002 0.000 0.206 154 G HA3 -0.193 3.768 3.960 0.002 0.000 0.206 154 G C -0.037 174.901 174.900 0.063 0.000 0.996 154 G CA -0.170 45.000 45.100 0.117 0.000 0.645 154 G HN 0.497 nan 8.290 nan 0.000 0.498 155 V N 2.371 122.315 119.914 0.050 0.000 2.483 155 V HA 0.527 4.648 4.120 0.002 0.000 0.297 155 V C -1.979 174.124 176.094 0.016 0.000 1.027 155 V CA -1.639 60.679 62.300 0.031 0.000 0.855 155 V CB 1.914 33.757 31.823 0.034 0.000 0.995 155 V HN 0.117 nan 8.190 nan 0.000 0.424 156 P HA 0.295 nan 4.420 nan 0.000 0.267 156 P C 0.625 177.925 177.300 -0.000 0.000 1.201 156 P CA 1.511 64.608 63.100 -0.004 0.000 0.775 156 P CB 0.360 32.055 31.700 -0.008 0.000 0.854 157 G N 0.681 109.479 108.800 -0.003 0.000 2.698 157 G HA2 -0.118 3.843 3.960 0.002 0.000 0.233 157 G HA3 -0.118 3.843 3.960 0.002 0.000 0.233 157 G C -0.620 174.281 174.900 0.001 0.000 1.352 157 G CA -0.156 44.943 45.100 -0.003 0.000 0.879 157 G HN 0.742 nan 8.290 nan 0.000 0.567 158 T N 0.100 114.654 114.554 0.000 0.000 2.893 158 T HA 0.691 5.042 4.350 0.002 0.000 0.291 158 T C -0.015 174.685 174.700 0.001 0.000 1.028 158 T CA -0.145 61.956 62.100 0.002 0.000 0.995 158 T CB 1.295 70.163 68.868 -0.000 0.000 1.051 158 T HN 0.861 nan 8.240 nan 0.000 0.470 159 N N 0.145 118.846 118.700 0.002 0.000 2.902 159 N HA 0.694 5.435 4.740 0.002 0.000 0.268 159 N C -1.268 174.241 175.510 -0.001 0.000 1.450 159 N CA -0.974 52.075 53.050 -0.001 0.000 0.819 159 N CB 1.216 39.702 38.487 -0.000 0.000 1.540 159 N HN 0.740 nan 8.380 nan 0.000 0.545 160 A N 1.311 124.128 122.820 -0.005 0.000 2.492 160 A HA 0.318 4.639 4.320 0.002 0.000 0.254 160 A C -2.223 175.359 177.584 -0.002 0.000 1.091 160 A CA -0.586 51.448 52.037 -0.005 0.000 0.768 160 A CB -0.445 18.549 19.000 -0.010 0.000 1.028 160 A HN 0.392 nan 8.150 nan 0.000 0.498 161 P HA 0.302 nan 4.420 nan 0.000 0.277 161 P C -0.725 176.576 177.300 0.000 0.000 1.240 161 P CA -0.250 62.852 63.100 0.003 0.000 0.798 161 P CB 1.095 32.798 31.700 0.005 0.000 0.979 162 E N 1.410 121.612 120.200 0.002 0.000 2.241 162 E HA 0.374 4.725 4.350 0.002 0.000 0.263 162 E C -1.451 175.146 176.600 -0.005 0.000 0.882 162 E CA -0.986 55.411 56.400 -0.004 0.000 0.769 162 E CB 1.336 31.032 29.700 -0.007 0.000 1.185 162 E HN 0.249 nan 8.360 nan 0.000 0.415 163 L N 5.269 126.485 121.223 -0.011 0.000 2.265 163 L HA 0.373 4.715 4.340 0.002 0.000 0.288 163 L C -1.053 175.788 176.870 -0.049 0.000 1.058 163 L CA -0.040 54.789 54.840 -0.017 0.000 0.809 163 L CB 0.789 42.841 42.059 -0.011 0.000 1.179 163 L HN 0.578 nan 8.230 nan 0.000 0.429 164 M N 4.100 123.651 119.600 -0.081 0.000 2.268 164 M HA 0.345 4.826 4.480 0.002 0.000 0.344 164 M C -0.874 175.259 176.300 -0.278 0.000 1.106 164 M CA -0.471 54.690 55.300 -0.231 0.000 1.010 164 M CB 1.231 33.649 32.600 -0.304 0.000 1.649 164 M HN 0.496 nan 8.290 nan 0.000 0.443 165 D N 2.365 122.565 120.400 -0.333 0.000 2.481 165 D HA 0.365 5.006 4.640 0.002 0.000 0.246 165 D C -0.952 175.214 176.300 -0.222 0.000 1.109 165 D CA -0.297 53.606 54.000 -0.163 0.000 0.845 165 D CB 0.598 41.400 40.800 0.003 0.000 1.160 165 D HN 0.432 nan 8.370 nan 0.000 0.534 166 F N 1.834 121.838 119.950 0.091 0.000 2.684 166 F HA 0.147 4.675 4.527 0.002 0.000 0.298 166 F C 2.029 177.875 175.800 0.076 0.000 1.120 166 F CA -0.319 57.725 58.000 0.074 0.000 1.332 166 F CB 0.559 39.586 39.000 0.045 0.000 0.986 166 F HN 0.249 nan 8.300 nan 0.000 0.524 167 S N -0.547 115.280 115.700 0.212 0.000 2.383 167 S HA -0.211 4.260 4.470 0.002 0.000 0.227 167 S C 1.732 176.419 174.600 0.146 0.000 1.026 167 S CA 1.180 59.471 58.200 0.152 0.000 0.981 167 S CB -0.178 63.079 63.200 0.095 0.000 0.818 167 S HN 0.463 nan 8.310 nan 0.000 0.472 168 D N 2.126 122.635 120.400 0.182 0.000 2.346 168 D HA -0.032 4.609 4.640 0.002 0.000 0.248 168 D C 0.770 177.142 176.300 0.120 0.000 1.173 168 D CA 0.613 54.706 54.000 0.154 0.000 0.878 168 D CB -0.037 40.884 40.800 0.203 0.000 0.919 168 D HN 0.493 nan 8.370 nan 0.000 0.513 169 T N -2.812 111.818 114.554 0.127 0.000 3.182 169 T HA 0.526 4.877 4.350 0.002 0.000 0.277 169 T C 0.622 175.360 174.700 0.062 0.000 1.013 169 T CA -0.420 61.740 62.100 0.101 0.000 0.900 169 T CB 0.425 69.379 68.868 0.142 0.000 1.098 169 T HN 0.135 nan 8.240 nan 0.000 0.543 170 A N 0.662 123.518 122.820 0.061 0.000 2.498 170 A HA 0.566 4.887 4.320 0.002 0.000 0.239 170 A C 1.611 179.214 177.584 0.031 0.000 1.068 170 A CA 0.275 52.338 52.037 0.043 0.000 0.766 170 A CB -1.022 18.004 19.000 0.044 0.000 1.003 170 A HN 1.632 nan 8.150 nan 0.000 0.497 171 G N 0.769 109.582 108.800 0.022 0.000 2.273 171 G HA2 0.037 3.998 3.960 0.002 0.000 0.280 171 G HA3 0.037 3.998 3.960 0.002 0.000 0.280 171 G C 0.993 175.894 174.900 0.003 0.000 1.047 171 G CA 0.904 46.012 45.100 0.014 0.000 0.869 171 G HN 2.032 nan 8.290 nan 0.000 0.502 172 A N -0.827 121.987 122.820 -0.010 0.000 1.948 172 A HA 0.262 4.583 4.320 0.002 0.000 0.220 172 A C 2.595 180.151 177.584 -0.046 0.000 1.177 172 A CA 2.582 54.600 52.037 -0.032 0.000 0.636 172 A CB -0.310 18.652 19.000 -0.063 0.000 0.815 172 A HN 1.889 nan 8.150 nan 0.000 0.449 173 A N -2.079 120.716 122.820 -0.042 0.000 2.192 173 A HA 0.272 4.593 4.320 0.002 0.000 0.208 173 A C 1.977 179.551 177.584 -0.015 0.000 1.220 173 A CA 1.480 53.494 52.037 -0.039 0.000 0.900 173 A CB -0.121 18.850 19.000 -0.048 0.000 0.937 173 A HN 0.674 nan 8.150 nan 0.000 0.487 174 T N -5.925 108.625 114.554 -0.006 0.000 2.978 174 T HA 0.431 4.782 4.350 0.002 0.000 0.248 174 T C 1.504 176.208 174.700 0.007 0.000 1.018 174 T CA 1.176 63.277 62.100 0.002 0.000 1.026 174 T CB 0.473 69.344 68.868 0.006 0.000 1.032 174 T HN 1.594 nan 8.240 nan 0.000 0.485 175 G N 1.555 110.360 108.800 0.009 0.000 2.195 175 G HA2 -0.192 3.769 3.960 0.002 0.000 0.246 175 G HA3 -0.192 3.769 3.960 0.002 0.000 0.246 175 G C -0.158 174.752 174.900 0.017 0.000 0.984 175 G CA 0.123 45.231 45.100 0.014 0.000 0.633 175 G HN 0.741 nan 8.290 nan 0.000 0.525 176 K N -0.194 120.216 120.400 0.017 0.000 2.427 176 K HA 0.632 4.953 4.320 0.002 0.000 0.252 176 K C 1.186 177.800 176.600 0.023 0.000 0.931 176 K CA -0.622 55.677 56.287 0.020 0.000 0.793 176 K CB 2.744 35.255 32.500 0.018 0.000 1.211 176 K HN -0.039 nan 8.250 nan 0.000 0.426 177 V N 1.890 121.819 119.914 0.026 0.000 2.392 177 V HA -0.172 3.949 4.120 0.002 0.000 0.249 177 V C 0.766 176.881 176.094 0.036 0.000 1.059 177 V CA 1.380 63.699 62.300 0.031 0.000 1.051 177 V CB -0.394 31.447 31.823 0.029 0.000 0.658 177 V HN 0.565 nan 8.190 nan 0.000 0.455 178 L N 1.451 122.692 121.223 0.032 0.000 2.435 178 L HA 0.282 4.623 4.340 0.002 0.000 0.253 178 L C -1.352 175.535 176.870 0.029 0.000 1.087 178 L CA -1.315 53.546 54.840 0.035 0.000 0.950 178 L CB 1.496 43.574 42.059 0.031 0.000 1.304 178 L HN 0.120 nan 8.230 nan 0.000 0.453 179 P HA -0.197 nan 4.420 nan 0.000 0.218 179 P C 1.360 178.672 177.300 0.020 0.000 1.146 179 P CA 1.489 64.602 63.100 0.022 0.000 0.813 179 P CB 0.001 31.713 31.700 0.019 0.000 0.778 180 T N -5.545 109.022 114.554 0.023 0.000 3.043 180 T HA 0.301 4.652 4.350 0.002 0.000 0.263 180 T C 1.706 176.418 174.700 0.020 0.000 1.094 180 T CA 1.060 63.173 62.100 0.021 0.000 1.127 180 T CB -0.557 68.325 68.868 0.023 0.000 0.905 180 T HN 0.264 nan 8.240 nan 0.000 0.490 181 G N 1.438 110.251 108.800 0.022 0.000 2.254 181 G HA2 -0.199 3.762 3.960 0.002 0.000 0.225 181 G HA3 -0.199 3.762 3.960 0.002 0.000 0.225 181 G C -0.055 174.858 174.900 0.022 0.000 1.003 181 G CA -0.189 44.923 45.100 0.020 0.000 0.622 181 G HN 0.614 nan 8.290 nan 0.000 0.507 182 N N 0.577 119.292 118.700 0.025 0.000 2.456 182 N HA 0.474 5.215 4.740 0.002 0.000 0.296 182 N C 1.623 177.153 175.510 0.033 0.000 1.102 182 N CA 0.235 53.301 53.050 0.027 0.000 0.924 182 N CB 1.950 40.454 38.487 0.028 0.000 1.186 182 N HN 0.548 nan 8.380 nan 0.000 0.492 183 V N -1.065 118.867 119.914 0.031 0.000 2.719 183 V HA 0.095 4.216 4.120 0.002 0.000 0.252 183 V C 0.599 176.721 176.094 0.046 0.000 1.065 183 V CA 1.001 63.322 62.300 0.034 0.000 1.086 183 V CB -0.234 31.604 31.823 0.024 0.000 0.700 183 V HN 0.315 nan 8.190 nan 0.000 0.467 184 V N 1.029 120.971 119.914 0.047 0.000 2.733 184 V HA 0.577 4.698 4.120 0.002 0.000 0.306 184 V C -1.555 174.568 176.094 0.049 0.000 1.084 184 V CA -0.650 61.685 62.300 0.057 0.000 0.905 184 V CB 1.876 33.737 31.823 0.062 0.000 1.010 184 V HN 0.341 nan 8.190 nan 0.000 0.424 185 D N 2.082 122.512 120.400 0.051 0.000 2.481 185 D HA 0.513 5.154 4.640 0.002 0.000 0.244 185 D C -0.539 175.788 176.300 0.044 0.000 1.057 185 D CA -0.215 53.810 54.000 0.041 0.000 0.848 185 D CB 2.897 43.718 40.800 0.035 0.000 1.388 185 D HN 0.561 nan 8.370 nan 0.000 0.475 186 V N 0.470 120.406 119.914 0.037 0.000 2.432 186 V HA 0.566 4.687 4.120 0.002 0.000 0.275 186 V C -0.508 175.605 176.094 0.032 0.000 1.043 186 V CA -0.582 61.741 62.300 0.038 0.000 0.925 186 V CB 1.110 32.953 31.823 0.034 0.000 0.985 186 V HN 0.324 nan 8.190 nan 0.000 0.466 187 L N 4.812 126.055 121.223 0.033 0.000 2.317 187 L HA 0.681 5.022 4.340 0.002 0.000 0.281 187 L C 0.413 177.302 176.870 0.032 0.000 1.024 187 L CA 0.281 55.136 54.840 0.025 0.000 0.810 187 L CB 1.998 44.065 42.059 0.012 0.000 1.240 187 L HN 0.962 nan 8.230 nan 0.000 0.427 188 S N 2.466 118.182 115.700 0.027 0.000 2.565 188 S HA 0.730 5.202 4.470 0.002 0.000 0.274 188 S C -0.311 174.314 174.600 0.043 0.000 1.309 188 S CA -0.067 58.153 58.200 0.033 0.000 1.043 188 S CB 0.258 63.472 63.200 0.024 0.000 0.939 188 S HN 0.834 nan 8.310 nan 0.000 0.504 189 T N 1.783 116.375 114.554 0.064 0.000 2.889 189 T HA 0.246 4.597 4.350 0.002 0.000 0.315 189 T C 0.922 175.682 174.700 0.100 0.000 1.291 189 T CA -0.230 61.934 62.100 0.106 0.000 1.028 189 T CB 1.496 70.477 68.868 0.187 0.000 1.235 189 T HN 0.683 nan 8.240 nan 0.000 0.491 190 S N 0.870 116.641 115.700 0.118 0.000 2.537 190 S HA -0.000 4.471 4.470 0.002 0.000 0.240 190 S C 1.029 175.643 174.600 0.024 0.000 0.981 190 S CA 0.924 59.165 58.200 0.068 0.000 0.948 190 S CB -0.222 63.020 63.200 0.070 0.000 0.759 190 S HN 0.588 nan 8.310 nan 0.000 0.531 191 K N 0.805 121.224 120.400 0.031 0.000 2.455 191 K HA 0.446 4.767 4.320 0.002 0.000 0.206 191 K C 0.756 177.347 176.600 -0.014 0.000 1.027 191 K CA 0.269 56.508 56.287 -0.081 0.000 1.113 191 K CB 0.764 33.051 32.500 -0.356 0.000 0.850 191 K HN 0.503 nan 8.250 nan 0.000 0.503 192 G N 0.961 109.782 108.800 0.035 0.000 2.627 192 G HA2 -0.204 3.757 3.960 0.002 0.000 0.214 192 G HA3 -0.204 3.757 3.960 0.002 0.000 0.214 192 G C -1.396 173.543 174.900 0.064 0.000 1.331 192 G CA -0.954 44.168 45.100 0.036 0.000 0.891 192 G HN 0.169 nan 8.290 nan 0.000 0.539 193 D N -0.061 120.368 120.400 0.048 0.000 2.389 193 D HA 0.593 5.234 4.640 0.002 0.000 0.247 193 D C 0.397 176.737 176.300 0.066 0.000 1.128 193 D CA 0.514 54.545 54.000 0.051 0.000 0.884 193 D CB 1.446 42.267 40.800 0.035 0.000 1.194 193 D HN 0.671 nan 8.370 nan 0.000 0.441 194 I N 1.184 121.797 120.570 0.072 0.000 2.686 194 I HA 0.165 4.336 4.170 0.002 0.000 0.295 194 I C -1.204 174.957 176.117 0.073 0.000 1.114 194 I CA -0.890 60.460 61.300 0.083 0.000 1.038 194 I CB 1.927 39.992 38.000 0.109 0.000 1.238 194 I HN 0.061 nan 8.210 nan 0.000 0.420 195 D N 6.464 126.919 120.400 0.093 0.000 2.308 195 D HA 0.417 5.058 4.640 0.002 0.000 0.251 195 D C -0.553 175.816 176.300 0.116 0.000 1.127 195 D CA 0.240 54.304 54.000 0.107 0.000 0.876 195 D CB 1.745 42.630 40.800 0.142 0.000 1.176 195 D HN 0.318 nan 8.370 nan 0.000 0.446 196 V N -0.841 119.128 119.914 0.092 0.000 2.760 196 V HA 0.671 4.792 4.120 0.002 0.000 0.309 196 V C -0.405 175.747 176.094 0.097 0.000 1.077 196 V CA -0.769 61.583 62.300 0.087 0.000 0.910 196 V CB 2.147 33.997 31.823 0.045 0.000 1.008 196 V HN 0.343 nan 8.190 nan 0.000 0.424 197 S N 5.256 121.038 115.700 0.137 0.000 2.442 197 S HA 0.758 5.229 4.470 0.002 0.000 0.297 197 S C -0.364 174.350 174.600 0.189 0.000 1.131 197 S CA -0.363 57.930 58.200 0.155 0.000 1.092 197 S CB 0.978 64.274 63.200 0.160 0.000 0.998 197 S HN 0.710 nan 8.310 nan 0.000 0.478 198 I N 3.299 123.945 120.570 0.126 0.000 2.362 198 I HA 0.453 4.624 4.170 0.002 0.000 0.289 198 I C -0.827 175.361 176.117 0.119 0.000 0.994 198 I CA -0.637 60.722 61.300 0.099 0.000 1.158 198 I CB 1.502 39.529 38.000 0.044 0.000 1.315 198 I HN 0.254 nan 8.210 nan 0.000 0.451 199 V N 4.584 124.595 119.914 0.162 0.000 2.656 199 V HA 0.342 4.463 4.120 0.002 0.000 0.307 199 V C -0.794 175.361 176.094 0.101 0.000 1.051 199 V CA -0.537 61.852 62.300 0.147 0.000 0.893 199 V CB 2.224 34.174 31.823 0.211 0.000 0.999 199 V HN 0.631 nan 8.190 nan 0.000 0.426 200 D N 3.646 124.083 120.400 0.061 0.000 2.460 200 D HA 0.462 5.103 4.640 0.002 0.000 0.268 200 D C -1.053 175.262 176.300 0.025 0.000 1.153 200 D CA -0.014 54.005 54.000 0.031 0.000 0.929 200 D CB 1.086 41.896 40.800 0.017 0.000 1.015 200 D HN 0.243 nan 8.370 nan 0.000 0.502 201 V N 2.658 122.586 119.914 0.023 0.000 2.483 201 V HA 0.639 4.760 4.120 0.002 0.000 0.297 201 V C 1.209 177.279 176.094 -0.040 0.000 1.027 201 V CA -0.147 62.159 62.300 0.010 0.000 0.855 201 V CB 0.850 32.691 31.823 0.030 0.000 0.995 201 V HN 0.640 nan 8.190 nan 0.000 0.424 202 A N 4.542 127.334 122.820 -0.047 0.000 2.621 202 A HA -0.249 4.073 4.320 0.002 0.000 0.235 202 A C 0.665 178.158 177.584 -0.151 0.000 0.477 202 A CA 2.437 54.409 52.037 -0.108 0.000 1.115 202 A CB -1.393 17.436 19.000 -0.284 0.000 1.400 202 A HN 0.796 nan 8.150 nan 0.000 0.691 203 N N -1.305 117.313 118.700 -0.135 0.000 2.484 203 N HA 0.555 5.296 4.740 0.002 0.000 0.269 203 N C -3.474 172.007 175.510 -0.048 0.000 1.237 203 N CA -0.818 52.153 53.050 -0.132 0.000 0.838 203 N CB 2.294 40.690 38.487 -0.151 0.000 1.593 203 N HN 0.201 nan 8.380 nan 0.000 0.485 204 P HA 0.345 nan 4.420 nan 0.000 0.281 204 P C -0.626 176.658 177.300 -0.028 0.000 1.252 204 P CA -0.142 62.958 63.100 -0.002 0.000 0.778 204 P CB 0.446 32.151 31.700 0.007 0.000 0.895 205 C N 3.888 123.135 119.300 -0.087 0.000 2.634 205 C HA 0.603 5.064 4.460 0.002 0.000 0.313 205 C C 0.240 174.980 174.990 -0.418 0.000 1.198 205 C CA -0.551 58.275 59.018 -0.320 0.000 1.605 205 C CB 1.147 28.560 27.740 -0.545 0.000 2.196 205 C HN 0.453 nan 8.230 nan 0.000 0.486 206 I N 1.946 122.215 120.570 -0.502 0.000 2.362 206 I HA 0.453 4.624 4.170 0.002 0.000 0.289 206 I C -0.900 174.951 176.117 -0.444 0.000 0.994 206 I CA 0.013 61.123 61.300 -0.316 0.000 1.158 206 I CB 0.674 38.581 38.000 -0.156 0.000 1.315 206 I HN 0.447 nan 8.210 nan 0.000 0.451 207 F N 5.556 125.510 119.950 0.007 0.000 2.458 207 F HA 0.675 5.203 4.527 0.002 0.000 0.336 207 F C 0.042 175.845 175.800 0.006 0.000 1.114 207 F CA -0.884 57.119 58.000 0.004 0.000 0.987 207 F CB 1.781 40.770 39.000 -0.019 0.000 1.130 207 F HN 0.067 nan 8.300 nan 0.000 0.458 208 V N 2.525 122.560 119.914 0.201 0.000 2.962 208 V HA 0.316 4.437 4.120 0.002 0.000 0.313 208 V C -0.437 175.742 176.094 0.141 0.000 1.099 208 V CA -0.895 61.499 62.300 0.156 0.000 0.971 208 V CB 2.184 34.088 31.823 0.135 0.000 1.028 208 V HN 0.622 nan 8.190 nan 0.000 0.430 209 H N 2.865 122.022 119.070 0.145 0.000 2.848 209 H HA 0.173 4.730 4.556 0.002 0.000 0.317 209 H C 1.177 176.595 175.328 0.150 0.000 1.046 209 H CA 0.490 56.618 56.048 0.133 0.000 1.470 209 H CB 1.628 31.443 29.762 0.088 0.000 1.483 209 H HN 0.872 nan 8.280 nan 0.000 0.548 210 A N 5.206 128.207 122.820 0.303 0.000 1.896 210 A HA -0.257 4.064 4.320 0.002 0.000 0.220 210 A C 2.306 179.963 177.584 0.122 0.000 1.206 210 A CA 1.709 53.913 52.037 0.279 0.000 0.647 210 A CB -0.289 18.916 19.000 0.341 0.000 0.828 210 A HN 0.688 nan 8.150 nan 0.000 0.455 211 K N -0.791 119.693 120.400 0.139 0.000 2.103 211 K HA -0.171 4.150 4.320 0.002 0.000 0.207 211 K C 1.182 177.811 176.600 0.049 0.000 1.048 211 K CA 1.456 57.786 56.287 0.072 0.000 0.930 211 K CB -0.400 32.134 32.500 0.057 0.000 0.716 211 K HN 0.419 nan 8.250 nan 0.000 0.444 212 D N 0.366 120.819 120.400 0.088 0.000 2.403 212 D HA -0.093 4.548 4.640 0.002 0.000 0.227 212 D C 1.229 177.578 176.300 0.082 0.000 0.995 212 D CA 0.705 54.754 54.000 0.082 0.000 0.928 212 D CB 0.201 41.078 40.800 0.128 0.000 0.887 212 D HN 0.157 nan 8.370 nan 0.000 0.529 213 V N -3.954 115.974 119.914 0.024 0.000 3.252 213 V HA 0.291 4.412 4.120 0.002 0.000 0.320 213 V C 0.046 176.086 176.094 -0.091 0.000 1.459 213 V CA -0.495 61.795 62.300 -0.016 0.000 1.095 213 V CB -0.897 30.852 31.823 -0.123 0.000 0.997 213 V HN -0.002 nan 8.190 nan 0.000 0.469 214 N N 0.559 119.223 118.700 -0.060 0.000 2.776 214 N HA -0.126 4.615 4.740 0.002 0.000 0.249 214 N C -0.159 175.317 175.510 -0.056 0.000 1.111 214 N CA 0.950 53.967 53.050 -0.054 0.000 0.711 214 N CB -0.714 37.736 38.487 -0.061 0.000 1.065 214 N HN 0.457 nan 8.380 nan 0.000 0.556 215 M N -0.642 118.920 119.600 -0.064 0.000 2.598 215 M HA 0.327 4.808 4.480 0.002 0.000 0.317 215 M C 1.787 178.132 176.300 0.075 0.000 1.179 215 M CA -0.567 54.726 55.300 -0.012 0.000 0.936 215 M CB 1.003 33.545 32.600 -0.097 0.000 1.713 215 M HN 0.149 nan 8.290 nan 0.000 0.460 216 T N -2.989 111.627 114.554 0.104 0.000 3.088 216 T HA 0.254 4.605 4.350 0.002 0.000 0.259 216 T C 1.252 176.035 174.700 0.138 0.000 1.122 216 T CA 0.863 63.026 62.100 0.106 0.000 1.095 216 T CB -0.088 68.832 68.868 0.085 0.000 0.930 216 T HN 1.054 nan 8.240 nan 0.000 0.508 217 G N 1.346 110.281 108.800 0.225 0.000 2.225 217 G HA2 -0.314 3.647 3.960 0.002 0.000 0.254 217 G HA3 -0.314 3.647 3.960 0.002 0.000 0.254 217 G C 0.900 175.827 174.900 0.045 0.000 0.988 217 G CA 0.797 46.031 45.100 0.223 0.000 0.625 217 G HN 1.171 nan 8.290 nan 0.000 0.527 218 T N -1.184 113.405 114.554 0.059 0.000 3.215 218 T HA 0.581 4.933 4.350 0.002 0.000 0.271 218 T C 0.530 175.286 174.700 0.094 0.000 1.012 218 T CA 0.561 62.668 62.100 0.012 0.000 0.899 218 T CB 0.852 69.773 68.868 0.088 0.000 1.089 218 T HN 0.390 nan 8.240 nan 0.000 0.552 219 E N 1.483 121.750 120.200 0.112 0.000 2.421 219 E HA 0.505 4.856 4.350 0.002 0.000 0.253 219 E C -0.024 176.635 176.600 0.098 0.000 1.277 219 E CA -0.127 56.345 56.400 0.120 0.000 0.968 219 E CB 0.392 30.176 29.700 0.140 0.000 1.040 219 E HN 0.105 nan 8.360 nan 0.000 0.512 220 T N 0.969 115.570 114.554 0.079 0.000 2.888 220 T HA 0.240 4.592 4.350 0.002 0.000 0.284 220 T C -1.916 172.755 174.700 -0.048 0.000 1.017 220 T CA -1.937 60.188 62.100 0.040 0.000 1.022 220 T CB 1.329 70.251 68.868 0.090 0.000 1.013 220 T HN 0.215 nan 8.240 nan 0.000 0.465 221 P HA -0.177 nan 4.420 nan 0.000 0.217 221 P C 1.138 178.378 177.300 -0.100 0.000 1.162 221 P CA 1.309 64.263 63.100 -0.243 0.000 0.901 221 P CB 0.164 31.537 31.700 -0.545 0.000 0.793 222 D N -0.849 119.513 120.400 -0.064 0.000 2.116 222 D HA -0.118 4.523 4.640 0.002 0.000 0.193 222 D C 2.012 178.320 176.300 0.012 0.000 0.998 222 D CA 1.215 55.213 54.000 -0.005 0.000 0.836 222 D CB -0.748 40.069 40.800 0.028 0.000 0.951 222 D HN 0.030 nan 8.370 nan 0.000 0.449 223 V N 1.181 121.109 119.914 0.024 0.000 2.358 223 V HA -0.198 3.923 4.120 0.002 0.000 0.246 223 V C 2.498 178.617 176.094 0.043 0.000 1.047 223 V CA 1.128 63.452 62.300 0.038 0.000 1.035 223 V CB -0.278 31.578 31.823 0.054 0.000 0.658 223 V HN 0.139 nan 8.190 nan 0.000 0.452 224 I N 0.156 120.756 120.570 0.051 0.000 2.277 224 I HA -0.112 4.059 4.170 0.002 0.000 0.243 224 I C 2.104 178.249 176.117 0.047 0.000 1.094 224 I CA 1.030 62.377 61.300 0.077 0.000 1.393 224 I CB -0.432 37.651 38.000 0.138 0.000 1.078 224 I HN 0.272 nan 8.210 nan 0.000 0.417 225 N N 1.076 119.788 118.700 0.020 0.000 2.520 225 N HA -0.077 4.664 4.740 0.002 0.000 0.185 225 N C 1.681 177.197 175.510 0.010 0.000 1.068 225 N CA 1.167 54.223 53.050 0.010 0.000 0.911 225 N CB -0.316 38.166 38.487 -0.009 0.000 0.961 225 N HN 0.412 nan 8.380 nan 0.000 0.446 226 G N 0.094 108.902 108.800 0.014 0.000 2.939 226 G HA2 -0.091 3.870 3.960 0.002 0.000 0.210 226 G HA3 -0.091 3.870 3.960 0.002 0.000 0.210 226 G C 0.269 175.175 174.900 0.010 0.000 1.160 226 G CA -0.232 44.875 45.100 0.012 0.000 0.770 226 G HN 0.327 nan 8.290 nan 0.000 0.543 227 N N 0.251 118.958 118.700 0.012 0.000 2.524 227 N HA 0.428 5.169 4.740 0.002 0.000 0.261 227 N C 1.049 176.562 175.510 0.006 0.000 0.998 227 N CA -0.015 53.038 53.050 0.006 0.000 0.915 227 N CB 1.808 40.296 38.487 0.001 0.000 1.187 227 N HN -0.099 nan 8.380 nan 0.000 0.507 228 A N 2.853 125.675 122.820 0.003 0.000 1.915 228 A HA -0.284 4.037 4.320 0.002 0.000 0.220 228 A C 1.468 179.058 177.584 0.009 0.000 1.198 228 A CA 1.992 54.031 52.037 0.003 0.000 0.647 228 A CB -0.412 18.588 19.000 -0.001 0.000 0.825 228 A HN 0.723 nan 8.150 nan 0.000 0.456 229 D N -0.808 119.594 120.400 0.003 0.000 2.097 229 D HA -0.092 4.549 4.640 0.002 0.000 0.197 229 D C 1.897 178.219 176.300 0.036 0.000 0.984 229 D CA 1.301 55.305 54.000 0.006 0.000 0.826 229 D CB -0.587 40.198 40.800 -0.025 0.000 0.973 229 D HN 0.337 nan 8.370 nan 0.000 0.460 230 L N 1.052 122.286 121.223 0.019 0.000 2.013 230 L HA -0.186 4.155 4.340 0.002 0.000 0.212 230 L C 2.235 179.137 176.870 0.054 0.000 1.073 230 L CA 1.501 56.360 54.840 0.032 0.000 0.753 230 L CB -0.568 41.478 42.059 -0.022 0.000 0.890 230 L HN 0.037 nan 8.230 nan 0.000 0.432 231 L N -0.982 120.262 121.223 0.036 0.000 1.994 231 L HA -0.197 4.144 4.340 0.002 0.000 0.208 231 L C 2.667 179.553 176.870 0.026 0.000 1.071 231 L CA 1.474 56.330 54.840 0.027 0.000 0.745 231 L CB -1.147 40.920 42.059 0.014 0.000 0.892 231 L HN 0.413 nan 8.230 nan 0.000 0.431 232 A N -1.014 121.829 122.820 0.038 0.000 1.972 232 A HA -0.276 4.045 4.320 0.002 0.000 0.219 232 A C 2.155 179.790 177.584 0.085 0.000 1.169 232 A CA 1.445 53.507 52.037 0.043 0.000 0.635 232 A CB -0.759 18.264 19.000 0.038 0.000 0.810 232 A HN 0.472 nan 8.150 nan 0.000 0.446 233 Y N 0.190 120.468 120.300 -0.035 0.000 2.263 233 Y HA 0.004 4.556 4.550 0.002 0.000 0.292 233 Y C 1.878 177.757 175.900 -0.034 0.000 1.130 233 Y CA 1.228 59.306 58.100 -0.037 0.000 1.179 233 Y CB -0.308 38.123 38.460 -0.048 0.000 0.998 233 Y HN 0.207 nan 8.280 nan 0.000 0.532 234 L N -0.097 121.069 121.223 -0.095 0.000 2.093 234 L HA -0.173 4.168 4.340 0.002 0.000 0.208 234 L C 2.428 179.214 176.870 -0.139 0.000 1.085 234 L CA 1.736 56.483 54.840 -0.155 0.000 0.755 234 L CB -0.461 41.577 42.059 -0.034 0.000 0.904 234 L HN 0.131 nan 8.230 nan 0.000 0.435 235 E N 0.604 120.752 120.200 -0.087 0.000 2.106 235 E HA -0.270 4.082 4.350 0.002 0.000 0.192 235 E C 1.951 178.496 176.600 -0.092 0.000 0.984 235 E CA 1.533 57.885 56.400 -0.081 0.000 0.806 235 E CB -0.004 29.661 29.700 -0.057 0.000 0.750 235 E HN 0.477 nan 8.360 nan 0.000 0.458 236 E N 0.093 120.237 120.200 -0.094 0.000 2.058 236 E HA -0.215 4.136 4.350 0.002 0.000 0.194 236 E C 2.105 178.621 176.600 -0.140 0.000 0.997 236 E CA 1.845 58.193 56.400 -0.088 0.000 0.801 236 E CB -0.344 29.337 29.700 -0.031 0.000 0.746 236 E HN 0.404 nan 8.360 nan 0.000 0.450 237 I N 0.516 120.933 120.570 -0.255 0.000 2.179 237 I HA -0.272 3.900 4.170 0.002 0.000 0.242 237 I C 3.009 179.044 176.117 -0.137 0.000 1.088 237 I CA 1.344 62.505 61.300 -0.232 0.000 1.357 237 I CB -0.448 37.353 38.000 -0.331 0.000 1.051 237 I HN 0.159 nan 8.210 nan 0.000 0.409 238 R N 1.148 121.570 120.500 -0.129 0.000 2.082 238 R HA -0.229 4.112 4.340 0.002 0.000 0.234 238 R C 2.412 178.669 176.300 -0.073 0.000 1.136 238 R CA 2.014 58.057 56.100 -0.095 0.000 0.935 238 R CB -0.399 29.844 30.300 -0.094 0.000 0.842 238 R HN 0.386 nan 8.270 nan 0.000 0.430 239 A N 0.904 123.682 122.820 -0.071 0.000 1.940 239 A HA -0.207 4.114 4.320 0.002 0.000 0.219 239 A C 2.073 179.633 177.584 -0.041 0.000 1.176 239 A CA 1.742 53.747 52.037 -0.052 0.000 0.631 239 A CB -0.341 18.629 19.000 -0.049 0.000 0.814 239 A HN 0.346 nan 8.150 nan 0.000 0.446 240 K N -1.011 119.361 120.400 -0.046 0.000 2.025 240 K HA -0.103 4.218 4.320 0.002 0.000 0.207 240 K C 1.998 178.582 176.600 -0.027 0.000 1.049 240 K CA 1.487 57.754 56.287 -0.033 0.000 0.933 240 K CB -0.359 32.120 32.500 -0.035 0.000 0.714 240 K HN 0.567 nan 8.250 nan 0.000 0.438 241 C N 0.034 119.313 119.300 -0.034 0.000 2.432 241 C HA -0.099 4.362 4.460 0.002 0.000 0.280 241 C C 2.892 177.872 174.990 -0.017 0.000 1.353 241 C CA -0.054 58.949 59.018 -0.024 0.000 1.766 241 C CB -0.929 26.791 27.740 -0.033 0.000 1.924 241 C HN 0.675 nan 8.230 nan 0.000 0.509 242 C N 0.475 119.763 119.300 -0.020 0.000 2.436 242 C HA -0.093 4.368 4.460 0.002 0.000 0.277 242 C C 2.814 177.801 174.990 -0.005 0.000 1.241 242 C CA 1.700 60.712 59.018 -0.009 0.000 1.721 242 C CB -1.230 26.503 27.740 -0.013 0.000 2.043 242 C HN 0.475 nan 8.230 nan 0.000 0.472 243 V N 1.187 121.095 119.914 -0.010 0.000 2.287 243 V HA -0.239 3.882 4.120 0.002 0.000 0.248 243 V C 2.593 178.685 176.094 -0.003 0.000 1.053 243 V CA 2.433 64.729 62.300 -0.007 0.000 1.027 243 V CB -0.829 30.989 31.823 -0.009 0.000 0.646 243 V HN 0.634 nan 8.190 nan 0.000 0.447 244 K N -0.747 119.650 120.400 -0.004 0.000 2.360 244 K HA -0.089 4.232 4.320 0.002 0.000 0.201 244 K C 1.603 178.204 176.600 0.002 0.000 1.046 244 K CA 1.351 57.638 56.287 -0.001 0.000 0.945 244 K CB -0.037 32.462 32.500 -0.001 0.000 0.750 244 K HN 0.471 nan 8.250 nan 0.000 0.464 245 I N -1.238 119.333 120.570 0.002 0.000 4.154 245 I HA 0.148 4.319 4.170 0.002 0.000 0.334 245 I C 0.642 176.762 176.117 0.005 0.000 1.371 245 I CA 0.413 61.716 61.300 0.005 0.000 1.110 245 I CB 1.385 39.388 38.000 0.006 0.000 1.085 245 I HN 0.368 nan 8.210 nan 0.000 0.398 246 G N 0.738 109.540 108.800 0.003 0.000 2.176 246 G HA2 -0.286 3.675 3.960 0.002 0.000 0.232 246 G HA3 -0.286 3.675 3.960 0.002 0.000 0.232 246 G C 0.849 175.752 174.900 0.004 0.000 0.986 246 G CA 0.324 45.425 45.100 0.003 0.000 0.643 246 G HN 0.267 nan 8.290 nan 0.000 0.522 247 M N 0.226 119.831 119.600 0.007 0.000 2.595 247 M HA 0.483 4.965 4.480 0.002 0.000 0.248 247 M C 1.061 177.367 176.300 0.010 0.000 1.119 247 M CA 1.368 56.676 55.300 0.013 0.000 1.079 247 M CB 0.350 32.965 32.600 0.025 0.000 1.472 247 M HN 0.755 nan 8.290 nan 0.000 0.501 248 A N -0.864 121.958 122.820 0.003 0.000 2.606 248 A HA 0.811 5.132 4.320 0.002 0.000 0.293 248 A C 0.145 177.727 177.584 -0.004 0.000 1.082 248 A CA -0.292 51.744 52.037 -0.002 0.000 0.685 248 A CB 0.707 19.703 19.000 -0.006 0.000 1.284 248 A HN 0.134 nan 8.150 nan 0.000 0.408 249 A N 0.022 122.839 122.820 -0.006 0.000 1.871 249 A HA 0.473 4.795 4.320 0.002 0.000 0.211 249 A C 1.105 178.684 177.584 -0.007 0.000 1.207 249 A CA 1.913 53.947 52.037 -0.006 0.000 0.620 249 A CB -0.391 18.606 19.000 -0.006 0.000 0.860 249 A HN 0.856 nan 8.150 nan 0.000 0.450 250 T N -0.807 113.741 114.554 -0.009 0.000 2.950 250 T HA 0.384 4.735 4.350 0.002 0.000 0.288 250 T C 0.430 175.121 174.700 -0.014 0.000 1.035 250 T CA -0.428 61.666 62.100 -0.011 0.000 1.028 250 T CB 1.792 70.654 68.868 -0.011 0.000 1.109 250 T HN 0.348 nan 8.240 nan 0.000 0.514 251 E N 0.355 120.546 120.200 -0.015 0.000 2.152 251 E HA -0.066 4.285 4.350 0.002 0.000 0.192 251 E C 1.984 178.570 176.600 -0.024 0.000 0.983 251 E CA 0.551 56.939 56.400 -0.020 0.000 0.818 251 E CB 0.137 29.826 29.700 -0.018 0.000 0.758 251 E HN 0.455 nan 8.360 nan 0.000 0.467 252 K N 1.363 121.751 120.400 -0.020 0.000 2.057 252 K HA -0.236 4.085 4.320 0.002 0.000 0.207 252 K C 2.113 178.697 176.600 -0.026 0.000 1.049 252 K CA 1.397 57.670 56.287 -0.023 0.000 0.931 252 K CB 0.049 32.538 32.500 -0.018 0.000 0.714 252 K HN 0.050 nan 8.250 nan 0.000 0.440 253 E N -0.136 120.051 120.200 -0.022 0.000 2.106 253 E HA -0.181 4.170 4.350 0.002 0.000 0.192 253 E C 1.777 178.361 176.600 -0.027 0.000 0.984 253 E CA 0.921 57.307 56.400 -0.023 0.000 0.806 253 E CB -0.080 29.610 29.700 -0.017 0.000 0.750 253 E HN 0.408 nan 8.360 nan 0.000 0.458 254 A N 0.877 123.681 122.820 -0.027 0.000 1.883 254 A HA -0.201 4.120 4.320 0.002 0.000 0.217 254 A C 2.318 179.872 177.584 -0.050 0.000 1.186 254 A CA 2.179 54.197 52.037 -0.032 0.000 0.624 254 A CB -0.646 18.335 19.000 -0.031 0.000 0.822 254 A HN 0.396 nan 8.150 nan 0.000 0.444 255 S N -0.261 115.407 115.700 -0.053 0.000 2.481 255 S HA -0.054 4.417 4.470 0.002 0.000 0.231 255 S C 1.513 176.070 174.600 -0.072 0.000 0.996 255 S CA 1.165 59.324 58.200 -0.068 0.000 0.942 255 S CB -0.111 63.053 63.200 -0.060 0.000 0.768 255 S HN 0.730 nan 8.310 nan 0.000 0.520 256 E N 1.082 121.247 120.200 -0.058 0.000 2.162 256 E HA 0.147 4.498 4.350 0.002 0.000 0.193 256 E C 1.616 178.179 176.600 -0.062 0.000 0.953 256 E CA 0.455 56.820 56.400 -0.058 0.000 0.849 256 E CB 0.101 29.774 29.700 -0.044 0.000 0.810 256 E HN 0.328 nan 8.360 nan 0.000 0.470 257 K N -0.062 120.309 120.400 -0.050 0.000 2.354 257 K HA 0.157 4.478 4.320 0.002 0.000 0.194 257 K C 0.811 177.389 176.600 -0.037 0.000 1.045 257 K CA 0.117 56.379 56.287 -0.041 0.000 1.026 257 K CB 0.944 33.429 32.500 -0.023 0.000 0.866 257 K HN -0.160 nan 8.250 nan 0.000 0.530 258 S N 1.276 116.952 115.700 -0.041 0.000 2.422 258 S HA 0.230 4.701 4.470 0.002 0.000 0.226 258 S C -2.221 172.331 174.600 -0.081 0.000 1.242 258 S CA -1.368 56.815 58.200 -0.028 0.000 1.231 258 S CB 0.355 63.561 63.200 0.010 0.000 1.067 258 S HN -0.041 nan 8.310 nan 0.000 0.462 259 P HA 0.139 nan 4.420 nan 0.000 0.229 259 P C 1.231 178.331 177.300 -0.333 0.000 1.160 259 P CA 0.546 63.521 63.100 -0.208 0.000 0.777 259 P CB 0.154 31.722 31.700 -0.219 0.000 0.814 260 A N -0.832 121.742 122.820 -0.410 0.000 1.878 260 A HA 0.156 4.477 4.320 0.002 0.000 0.213 260 A C 0.765 177.874 177.584 -0.790 0.000 1.192 260 A CA 0.838 52.410 52.037 -0.774 0.000 0.619 260 A CB -0.643 17.837 19.000 -0.867 0.000 0.837 260 A HN 0.135 nan 8.150 nan 0.000 0.446 261 F N -0.338 119.610 119.950 -0.004 0.000 2.565 261 F HA 0.497 5.025 4.527 0.002 0.000 0.313 261 F C -2.421 173.363 175.800 -0.027 0.000 1.091 261 F CA -2.710 55.296 58.000 0.009 0.000 0.915 261 F CB 1.885 40.905 39.000 0.034 0.000 1.208 261 F HN -0.080 nan 8.300 nan 0.000 0.453 262 P HA 0.231 nan 4.420 nan 0.000 0.274 262 P C -0.867 176.454 177.300 0.036 0.000 1.246 262 P CA -0.261 62.915 63.100 0.126 0.000 0.795 262 P CB 1.021 32.740 31.700 0.031 0.000 1.006 263 M N 0.974 120.587 119.600 0.021 0.000 2.368 263 M HA 0.479 4.960 4.480 0.002 0.000 0.311 263 M C 0.449 176.652 176.300 -0.161 0.000 1.168 263 M CA -0.582 54.680 55.300 -0.062 0.000 1.044 263 M CB 1.090 33.658 32.600 -0.053 0.000 1.506 263 M HN 0.283 nan 8.290 nan 0.000 0.475 264 I N 0.923 121.402 120.570 -0.152 0.000 2.498 264 I HA 0.756 4.927 4.170 0.002 0.000 0.290 264 I C -1.453 174.581 176.117 -0.139 0.000 1.032 264 I CA -0.430 60.765 61.300 -0.175 0.000 1.073 264 I CB 1.362 39.303 38.000 -0.099 0.000 1.251 264 I HN 0.783 nan 8.210 nan 0.000 0.426 265 A N 6.715 129.426 122.820 -0.182 0.000 2.386 265 A HA 0.777 5.098 4.320 0.002 0.000 0.311 265 A C -1.203 176.463 177.584 0.135 0.000 1.068 265 A CA -0.519 51.487 52.037 -0.051 0.000 0.743 265 A CB 1.033 20.026 19.000 -0.011 0.000 1.258 265 A HN 0.673 nan 8.150 nan 0.000 0.429 266 F N 1.200 121.186 119.950 0.060 0.000 2.443 266 F HA 0.752 5.280 4.527 0.002 0.000 0.335 266 F C -0.107 175.738 175.800 0.075 0.000 1.104 266 F CA -1.115 56.927 58.000 0.071 0.000 1.013 266 F CB 1.225 40.259 39.000 0.056 0.000 1.136 266 F HN 0.487 nan 8.300 nan 0.000 0.470 267 V N -0.142 119.877 119.914 0.175 0.000 3.046 267 V HA 0.971 5.092 4.120 0.002 0.000 0.316 267 V C -0.648 175.483 176.094 0.062 0.000 1.104 267 V CA -0.588 61.742 62.300 0.051 0.000 1.006 267 V CB 1.648 33.482 31.823 0.018 0.000 1.058 267 V HN 0.995 nan 8.190 nan 0.000 0.440 268 T N 1.231 115.793 114.554 0.014 0.000 2.894 268 T HA 0.438 4.789 4.350 0.002 0.000 0.309 268 T C -0.635 174.068 174.700 0.005 0.000 1.208 268 T CA -0.967 61.156 62.100 0.038 0.000 1.016 268 T CB 1.698 70.594 68.868 0.047 0.000 1.192 268 T HN 1.222 nan 8.240 nan 0.000 0.491 269 K N 0.869 121.285 120.400 0.027 0.000 2.542 269 K HA 0.119 4.440 4.320 0.002 0.000 0.276 269 K C -2.638 173.969 176.600 0.011 0.000 0.963 269 K CA -0.829 55.468 56.287 0.016 0.000 0.975 269 K CB -0.676 31.843 32.500 0.032 0.000 0.901 269 K HN 0.133 nan 8.250 nan 0.000 0.506 270 P HA -0.046 nan 4.420 nan 0.000 0.266 270 P C -1.005 176.323 177.300 0.047 0.000 1.186 270 P CA 0.434 63.549 63.100 0.025 0.000 0.767 270 P CB 0.514 32.228 31.700 0.024 0.000 0.820 271 E N 0.739 120.989 120.200 0.084 0.000 2.401 271 E HA 0.195 4.546 4.350 0.002 0.000 0.280 271 E C -1.397 175.315 176.600 0.188 0.000 1.039 271 E CA -0.715 55.749 56.400 0.106 0.000 0.814 271 E CB 1.157 30.911 29.700 0.091 0.000 1.275 271 E HN 0.267 nan 8.360 nan 0.000 0.448 272 D N 1.387 121.870 120.400 0.137 0.000 2.382 272 D HA 0.284 4.925 4.640 0.002 0.000 0.245 272 D C -0.990 175.442 176.300 0.220 0.000 1.120 272 D CA 0.957 55.027 54.000 0.117 0.000 0.890 272 D CB 0.325 41.153 40.800 0.047 0.000 1.201 272 D HN 0.354 nan 8.370 nan 0.000 0.433 273 Y N -1.929 118.377 120.300 0.011 0.000 2.624 273 Y HA 0.562 5.113 4.550 0.001 0.000 0.334 273 Y C -1.481 174.435 175.900 0.026 0.000 1.155 273 Y CA -1.381 56.733 58.100 0.024 0.000 1.046 273 Y CB 0.546 39.021 38.460 0.025 0.000 1.316 273 Y HN 0.073 nan 8.280 nan 0.000 0.457 274 V N 2.078 122.051 119.914 0.098 0.000 2.509 274 V HA 0.172 4.293 4.120 0.002 0.000 0.284 274 V C -0.458 175.684 176.094 0.080 0.000 1.047 274 V CA -0.320 61.996 62.300 0.026 0.000 0.952 274 V CB 1.274 33.147 31.823 0.084 0.000 0.988 274 V HN 0.794 nan 8.190 nan 0.000 0.469 275 D N 3.945 124.333 120.400 -0.020 0.000 2.422 275 D HA 0.081 4.722 4.640 0.002 0.000 0.227 275 D C 1.010 177.354 176.300 0.073 0.000 1.190 275 D CA -0.605 53.421 54.000 0.042 0.000 0.905 275 D CB 0.456 41.207 40.800 -0.082 0.000 1.034 275 D HN 0.429 nan 8.370 nan 0.000 0.507 276 F N 2.871 122.864 119.950 0.071 0.000 2.184 276 F HA -0.239 4.288 4.527 0.001 0.000 0.301 276 F C 1.955 177.785 175.800 0.050 0.000 1.076 276 F CA 1.508 59.547 58.000 0.065 0.000 1.295 276 F CB -1.127 37.923 39.000 0.083 0.000 1.026 276 F HN 0.311 nan 8.300 nan 0.000 0.494 277 S N -0.698 114.403 115.700 -0.998 0.000 2.461 277 S HA -0.080 4.391 4.470 0.002 0.000 0.228 277 S C 1.722 176.122 174.600 -0.334 0.000 1.005 277 S CA 0.981 58.666 58.200 -0.858 0.000 0.942 277 S CB -1.138 61.524 63.200 -0.896 0.000 0.776 277 S HN 0.712 nan 8.310 nan 0.000 0.514 278 T N -4.309 110.113 114.554 -0.220 0.000 2.964 278 T HA 0.555 4.907 4.350 0.002 0.000 0.249 278 T C 1.739 176.395 174.700 -0.073 0.000 1.000 278 T CA 0.841 62.868 62.100 -0.121 0.000 0.992 278 T CB -0.030 68.777 68.868 -0.102 0.000 1.087 278 T HN 1.153 nan 8.240 nan 0.000 0.489 279 G N 1.943 110.709 108.800 -0.056 0.000 2.241 279 G HA2 -0.253 3.708 3.960 0.002 0.000 0.244 279 G HA3 -0.253 3.708 3.960 0.002 0.000 0.244 279 G C 0.041 174.923 174.900 -0.030 0.000 0.998 279 G CA -0.077 45.012 45.100 -0.019 0.000 0.621 279 G HN 0.637 nan 8.290 nan 0.000 0.519 280 N N 1.148 119.814 118.700 -0.056 0.000 2.395 280 N HA 0.329 5.070 4.740 0.002 0.000 0.246 280 N C 0.203 175.653 175.510 -0.100 0.000 1.246 280 N CA 0.758 53.765 53.050 -0.072 0.000 0.879 280 N CB 0.502 38.939 38.487 -0.083 0.000 1.098 280 N HN 0.186 nan 8.380 nan 0.000 0.444 281 T N 2.316 116.809 114.554 -0.102 0.000 2.729 281 T HA 0.300 4.652 4.350 0.002 0.000 0.296 281 T C 0.587 175.160 174.700 -0.212 0.000 0.928 281 T CA -0.331 61.684 62.100 -0.142 0.000 1.045 281 T CB -0.007 68.809 68.868 -0.086 0.000 0.902 281 T HN 0.186 nan 8.240 nan 0.000 0.500 282 I N 3.658 123.993 120.570 -0.392 0.000 2.396 282 I HA 0.148 4.319 4.170 0.002 0.000 0.289 282 I C 0.882 176.807 176.117 -0.320 0.000 1.056 282 I CA 0.227 61.260 61.300 -0.444 0.000 1.365 282 I CB 1.176 38.715 38.000 -0.769 0.000 1.407 282 I HN 0.483 nan 8.210 nan 0.000 0.509 283 S N 4.327 119.932 115.700 -0.160 0.000 2.564 283 S HA 0.246 4.717 4.470 0.002 0.000 0.278 283 S C 1.542 176.133 174.600 -0.014 0.000 1.333 283 S CA -0.117 58.041 58.200 -0.070 0.000 1.048 283 S CB 0.959 64.130 63.200 -0.048 0.000 0.900 283 S HN 0.866 nan 8.310 nan 0.000 0.505 284 G N 2.818 111.635 108.800 0.028 0.000 2.498 284 G HA2 -0.132 3.829 3.960 0.002 0.000 0.219 284 G HA3 -0.132 3.829 3.960 0.002 0.000 0.219 284 G C 0.845 175.765 174.900 0.034 0.000 1.119 284 G CA 0.528 45.663 45.100 0.060 0.000 0.766 284 G HN 0.796 nan 8.290 nan 0.000 0.552 285 D N 0.680 121.088 120.400 0.014 0.000 2.289 285 D HA -0.024 4.618 4.640 0.002 0.000 0.207 285 D C 1.429 177.730 176.300 0.002 0.000 0.966 285 D CA 0.440 54.444 54.000 0.006 0.000 0.868 285 D CB 0.005 40.805 40.800 0.000 0.000 0.943 285 D HN 0.168 nan 8.370 nan 0.000 0.514 286 D N 0.471 120.871 120.400 -0.001 0.000 2.317 286 D HA -0.035 4.606 4.640 0.002 0.000 0.211 286 D C 1.181 177.482 176.300 0.003 0.000 0.966 286 D CA 0.280 54.276 54.000 -0.007 0.000 0.876 286 D CB 0.737 41.522 40.800 -0.025 0.000 0.927 286 D HN 0.176 nan 8.370 nan 0.000 0.519 287 V N -1.905 118.021 119.914 0.020 0.000 3.234 287 V HA 0.460 4.582 4.120 0.002 0.000 0.317 287 V C 0.310 176.404 176.094 0.000 0.000 1.147 287 V CA -0.612 61.697 62.300 0.016 0.000 1.037 287 V CB 2.200 34.053 31.823 0.050 0.000 1.148 287 V HN -0.326 nan 8.190 nan 0.000 0.455 288 D N 0.054 120.443 120.400 -0.019 0.000 2.479 288 D HA 0.348 4.989 4.640 0.002 0.000 0.221 288 D C 0.156 176.433 176.300 -0.038 0.000 1.104 288 D CA 1.050 55.034 54.000 -0.026 0.000 0.849 288 D CB 1.211 41.991 40.800 -0.034 0.000 1.072 288 D HN 0.742 nan 8.370 nan 0.000 0.502 289 L N -2.997 118.194 121.223 -0.054 0.000 2.940 289 L HA 0.584 4.926 4.340 0.002 0.000 0.270 289 L C -1.779 175.026 176.870 -0.108 0.000 1.030 289 L CA -1.008 53.789 54.840 -0.072 0.000 0.928 289 L CB 2.124 44.129 42.059 -0.090 0.000 1.506 289 L HN -0.392 nan 8.230 nan 0.000 0.405 290 V N 1.175 121.009 119.914 -0.132 0.000 2.409 290 V HA 0.683 4.805 4.120 0.002 0.000 0.291 290 V C -0.151 175.823 176.094 -0.199 0.000 1.020 290 V CA -0.203 61.956 62.300 -0.236 0.000 0.848 290 V CB 1.355 32.995 31.823 -0.305 0.000 0.990 290 V HN 0.778 nan 8.190 nan 0.000 0.430 291 S N 4.884 120.452 115.700 -0.220 0.000 2.500 291 S HA 0.677 5.148 4.470 0.002 0.000 0.301 291 S C -0.678 173.820 174.600 -0.169 0.000 1.092 291 S CA -0.868 57.257 58.200 -0.127 0.000 1.030 291 S CB 1.045 64.256 63.200 0.018 0.000 1.031 291 S HN 0.625 nan 8.310 nan 0.000 0.483 292 R N 3.281 123.541 120.500 -0.399 0.000 2.288 292 R HA 0.418 4.759 4.340 0.002 0.000 0.326 292 R C -1.139 174.926 176.300 -0.391 0.000 0.959 292 R CA -0.685 55.105 56.100 -0.517 0.000 0.834 292 R CB 0.879 30.540 30.300 -1.064 0.000 1.157 292 R HN 0.558 nan 8.270 nan 0.000 0.470 293 L N 3.781 124.934 121.223 -0.117 0.000 2.289 293 L HA 0.442 4.783 4.340 0.002 0.000 0.285 293 L C -0.373 176.479 176.870 -0.029 0.000 1.049 293 L CA -0.081 54.674 54.840 -0.140 0.000 0.804 293 L CB 1.019 42.837 42.059 -0.402 0.000 1.195 293 L HN 0.399 nan 8.230 nan 0.000 0.428 294 M N 5.412 125.013 119.600 0.003 0.000 2.318 294 M HA 0.385 4.866 4.480 0.002 0.000 0.347 294 M C -1.105 175.279 176.300 0.140 0.000 1.175 294 M CA -0.184 55.161 55.300 0.076 0.000 1.075 294 M CB 1.216 33.854 32.600 0.063 0.000 1.614 294 M HN 0.613 nan 8.290 nan 0.000 0.456 295 F N 4.630 124.555 119.950 -0.042 0.000 2.689 295 F HA 0.400 4.928 4.527 0.002 0.000 0.332 295 F C -0.452 175.288 175.800 -0.099 0.000 1.209 295 F CA -0.476 57.477 58.000 -0.078 0.000 1.028 295 F CB 0.900 39.912 39.000 0.020 0.000 1.291 295 F HN 0.606 nan 8.300 nan 0.000 0.500 296 M N 5.685 124.887 119.600 -0.663 0.000 2.353 296 M HA -0.269 4.212 4.480 0.002 0.000 0.202 296 M C 0.321 176.474 176.300 -0.244 0.000 0.434 296 M CA 0.993 55.981 55.300 -0.520 0.000 0.477 296 M CB -2.124 30.122 32.600 -0.589 0.000 1.592 296 M HN 0.897 nan 8.290 nan 0.000 0.895 297 Q N -3.541 116.156 119.800 -0.172 0.000 2.466 297 Q HA -0.083 4.258 4.340 0.002 0.000 0.248 297 Q C -0.522 175.447 176.000 -0.051 0.000 0.791 297 Q CA 1.240 56.984 55.803 -0.098 0.000 1.225 297 Q CB -1.122 27.555 28.738 -0.101 0.000 1.418 297 Q HN 0.604 nan 8.270 nan 0.000 0.662 298 V N -0.233 119.660 119.914 -0.035 0.000 3.120 298 V HA 0.483 4.604 4.120 0.002 0.000 0.303 298 V C -0.835 175.277 176.094 0.030 0.000 1.238 298 V CA -0.989 61.307 62.300 -0.007 0.000 1.008 298 V CB 2.005 33.811 31.823 -0.028 0.000 1.064 298 V HN 0.180 nan 8.190 nan 0.000 0.434 299 L N 4.060 125.303 121.223 0.034 0.000 2.540 299 L HA 0.190 4.531 4.340 0.002 0.000 0.276 299 L C 0.385 177.296 176.870 0.067 0.000 1.212 299 L CA 0.621 55.491 54.840 0.049 0.000 0.893 299 L CB 0.101 42.165 42.059 0.009 0.000 1.138 299 L HN 0.760 nan 8.230 nan 0.000 0.491 300 H N 5.201 124.282 119.070 0.019 0.000 3.017 300 H HA 0.063 4.620 4.556 0.002 0.000 0.276 300 H C 0.565 175.894 175.328 0.002 0.000 1.062 300 H CA 0.443 56.500 56.048 0.014 0.000 1.486 300 H CB 0.713 30.436 29.762 -0.066 0.000 1.507 300 H HN 0.724 nan 8.280 nan 0.000 0.508 301 K N 2.711 123.117 120.400 0.010 0.000 2.439 301 K HA -0.049 4.272 4.320 0.002 0.000 0.197 301 K C 1.157 177.950 176.600 0.322 0.000 1.041 301 K CA 1.182 57.520 56.287 0.084 0.000 0.970 301 K CB 0.500 33.034 32.500 0.056 0.000 0.773 301 K HN 0.700 nan 8.250 nan 0.000 0.479 302 T N -3.365 111.430 114.554 0.400 0.000 1.672 302 T HA 0.189 4.540 4.350 0.002 0.000 0.180 302 T C -1.013 173.772 174.700 0.143 0.000 0.699 302 T CA -0.591 61.670 62.100 0.268 0.000 1.153 302 T CB 0.256 69.168 68.868 0.072 0.000 3.217 302 T HN -0.059 nan 8.240 nan 0.000 0.426 303 Y N 0.671 120.718 120.300 -0.422 0.000 2.457 303 Y HA 0.679 5.230 4.550 0.002 0.000 0.343 303 Y C -0.153 175.363 175.900 -0.641 0.000 0.994 303 Y CA -1.078 56.657 58.100 -0.609 0.000 1.031 303 Y CB 1.929 40.146 38.460 -0.405 0.000 1.246 303 Y HN 0.974 nan 8.280 nan 0.000 0.449 304 A N 2.528 124.674 122.820 -1.124 0.000 2.477 304 A HA 0.381 4.702 4.320 0.002 0.000 0.246 304 A C 1.342 178.726 177.584 -0.332 0.000 1.078 304 A CA 0.482 52.131 52.037 -0.647 0.000 0.770 304 A CB -0.079 18.511 19.000 -0.683 0.000 1.011 304 A HN 1.210 nan 8.150 nan 0.000 0.494 305 G N 1.257 109.932 108.800 -0.209 0.000 2.446 305 G HA2 -0.271 3.690 3.960 0.002 0.000 0.217 305 G HA3 -0.271 3.690 3.960 0.002 0.000 0.217 305 G C 1.555 176.222 174.900 -0.389 0.000 1.168 305 G CA 1.931 46.944 45.100 -0.144 0.000 0.771 305 G HN 1.070 nan 8.290 nan 0.000 0.551 306 T N -0.355 113.928 114.554 -0.450 0.000 2.737 306 T HA 0.144 4.495 4.350 0.002 0.000 0.265 306 T C 2.603 177.109 174.700 -0.322 0.000 1.038 306 T CA 1.809 63.595 62.100 -0.523 0.000 1.144 306 T CB -0.576 68.080 68.868 -0.354 0.000 0.866 306 T HN 0.403 nan 8.240 nan 0.000 0.434 307 A N 1.396 124.048 122.820 -0.280 0.000 2.024 307 A HA -0.053 4.268 4.320 0.002 0.000 0.220 307 A C 2.552 180.147 177.584 0.017 0.000 1.164 307 A CA 2.070 53.977 52.037 -0.217 0.000 0.643 307 A CB -1.491 17.184 19.000 -0.541 0.000 0.806 307 A HN 0.573 nan 8.150 nan 0.000 0.451 308 T N 0.021 114.590 114.554 0.025 0.000 2.701 308 T HA 0.013 4.365 4.350 0.002 0.000 0.263 308 T C 2.305 177.042 174.700 0.061 0.000 1.040 308 T CA 1.567 63.773 62.100 0.177 0.000 1.147 308 T CB -0.447 68.503 68.868 0.137 0.000 0.865 308 T HN 0.609 nan 8.240 nan 0.000 0.426 309 A N 0.384 123.155 122.820 -0.082 0.000 1.883 309 A HA -0.168 4.153 4.320 0.002 0.000 0.217 309 A C 2.720 180.301 177.584 -0.005 0.000 1.186 309 A CA 1.816 53.815 52.037 -0.062 0.000 0.624 309 A CB -1.432 17.424 19.000 -0.241 0.000 0.822 309 A HN 0.635 nan 8.150 nan 0.000 0.444 310 C N -1.155 118.144 119.300 -0.002 0.000 2.440 310 C HA -0.053 4.408 4.460 0.002 0.000 0.278 310 C C 2.959 178.048 174.990 0.165 0.000 1.295 310 C CA 1.859 60.933 59.018 0.094 0.000 1.738 310 C CB -1.491 26.320 27.740 0.118 0.000 1.987 310 C HN 0.612 nan 8.230 nan 0.000 0.492 311 T N -0.251 114.430 114.554 0.211 0.000 2.867 311 T HA 0.006 4.357 4.350 0.002 0.000 0.268 311 T C 1.803 176.454 174.700 -0.081 0.000 1.057 311 T CA 1.615 63.765 62.100 0.084 0.000 1.136 311 T CB -0.516 68.510 68.868 0.264 0.000 0.874 311 T HN 0.721 nan 8.240 nan 0.000 0.466 312 G N 0.777 109.570 108.800 -0.011 0.000 2.394 312 G HA2 -0.133 3.829 3.960 0.002 0.000 0.215 312 G HA3 -0.133 3.829 3.960 0.002 0.000 0.215 312 G C 1.878 176.754 174.900 -0.040 0.000 1.165 312 G CA 0.811 45.893 45.100 -0.030 0.000 0.784 312 G HN 0.469 nan 8.290 nan 0.000 0.535 313 S N 1.164 116.853 115.700 -0.017 0.000 2.368 313 S HA -0.046 4.425 4.470 0.002 0.000 0.225 313 S C 2.764 177.334 174.600 -0.050 0.000 1.030 313 S CA 1.216 59.408 58.200 -0.013 0.000 0.999 313 S CB -0.369 62.841 63.200 0.015 0.000 0.844 313 S HN 0.560 nan 8.310 nan 0.000 0.459 314 A N 1.359 124.116 122.820 -0.105 0.000 1.972 314 A HA 0.156 4.477 4.320 0.002 0.000 0.219 314 A C 2.280 179.754 177.584 -0.182 0.000 1.169 314 A CA 1.531 53.460 52.037 -0.179 0.000 0.635 314 A CB -0.873 17.878 19.000 -0.416 0.000 0.810 314 A HN 0.512 nan 8.150 nan 0.000 0.446 315 A N -0.895 121.820 122.820 -0.175 0.000 2.067 315 A HA -0.079 4.242 4.320 0.002 0.000 0.219 315 A C 2.015 179.551 177.584 -0.081 0.000 1.158 315 A CA 1.171 53.127 52.037 -0.135 0.000 0.661 315 A CB -0.232 18.698 19.000 -0.117 0.000 0.801 315 A HN 0.333 nan 8.150 nan 0.000 0.452 316 R N -0.753 119.710 120.500 -0.061 0.000 2.312 316 R HA 0.326 4.667 4.340 0.002 0.000 0.205 316 R C -0.191 176.092 176.300 -0.028 0.000 0.904 316 R CA 0.026 56.105 56.100 -0.036 0.000 1.052 316 R CB -0.278 30.009 30.300 -0.022 0.000 1.014 316 R HN 0.482 nan 8.270 nan 0.000 0.503 317 I N 3.854 124.402 120.570 -0.037 0.000 2.291 317 I HA 0.170 4.341 4.170 0.002 0.000 0.292 317 I C -2.144 173.960 176.117 -0.022 0.000 1.064 317 I CA -2.150 59.136 61.300 -0.023 0.000 1.269 317 I CB 1.159 39.147 38.000 -0.019 0.000 1.418 317 I HN -0.366 nan 8.210 nan 0.000 0.485 318 P HA 0.041 nan 4.420 nan 0.000 0.258 318 P C 0.885 178.184 177.300 -0.003 0.000 1.187 318 P CA 0.746 63.842 63.100 -0.008 0.000 0.767 318 P CB 0.601 32.299 31.700 -0.002 0.000 0.770 319 G N 2.016 110.814 108.800 -0.002 0.000 2.391 319 G HA2 -0.198 3.763 3.960 0.002 0.000 0.204 319 G HA3 -0.198 3.763 3.960 0.002 0.000 0.204 319 G C 0.403 175.310 174.900 0.011 0.000 1.012 319 G CA 0.096 45.202 45.100 0.010 0.000 0.651 319 G HN 0.764 nan 8.290 nan 0.000 0.494 320 T N -0.023 114.525 114.554 -0.011 0.000 2.855 320 T HA 0.511 4.862 4.350 0.002 0.000 0.314 320 T C 1.798 176.474 174.700 -0.040 0.000 1.077 320 T CA 0.374 62.460 62.100 -0.023 0.000 1.095 320 T CB 1.048 69.874 68.868 -0.069 0.000 0.987 320 T HN 0.384 nan 8.240 nan 0.000 0.546 321 I N 1.575 122.118 120.570 -0.045 0.000 2.208 321 I HA -0.187 3.984 4.170 0.002 0.000 0.245 321 I C 2.693 178.693 176.117 -0.195 0.000 1.097 321 I CA 1.211 62.435 61.300 -0.127 0.000 1.363 321 I CB -0.481 37.420 38.000 -0.165 0.000 1.051 321 I HN 0.558 nan 8.210 nan 0.000 0.413 322 V N 0.946 120.709 119.914 -0.252 0.000 2.287 322 V HA -0.356 3.765 4.120 0.002 0.000 0.248 322 V C 2.297 178.281 176.094 -0.185 0.000 1.053 322 V CA 2.397 64.515 62.300 -0.303 0.000 1.027 322 V CB -1.013 30.480 31.823 -0.549 0.000 0.646 322 V HN 0.575 nan 8.190 nan 0.000 0.447 323 N N -0.038 118.574 118.700 -0.146 0.000 2.069 323 N HA -0.271 4.470 4.740 0.002 0.000 0.191 323 N C 2.001 177.481 175.510 -0.050 0.000 1.031 323 N CA 2.107 55.106 53.050 -0.086 0.000 0.852 323 N CB -0.080 38.370 38.487 -0.062 0.000 1.018 323 N HN 0.611 nan 8.380 nan 0.000 0.423 324 Q N -0.049 119.732 119.800 -0.031 0.000 2.152 324 Q HA -0.106 4.235 4.340 0.002 0.000 0.206 324 Q C 2.045 178.057 176.000 0.020 0.000 0.985 324 Q CA 1.285 57.099 55.803 0.017 0.000 0.863 324 Q CB 0.048 28.833 28.738 0.079 0.000 0.904 324 Q HN 0.217 nan 8.270 nan 0.000 0.422 325 V N 0.355 120.258 119.914 -0.018 0.000 3.235 325 V HA -0.009 4.112 4.120 0.002 0.000 0.259 325 V C 0.621 176.701 176.094 -0.023 0.000 1.133 325 V CA 0.086 62.380 62.300 -0.010 0.000 1.128 325 V CB 0.065 31.858 31.823 -0.050 0.000 0.757 325 V HN 0.233 nan 8.190 nan 0.000 0.469 326 L N 1.758 122.956 121.223 -0.042 0.000 2.410 326 L HA 0.222 4.563 4.340 0.002 0.000 0.273 326 L C 0.764 177.619 176.870 -0.024 0.000 1.152 326 L CA 0.261 55.074 54.840 -0.045 0.000 0.855 326 L CB 0.344 42.366 42.059 -0.061 0.000 1.129 326 L HN 0.273 nan 8.230 nan 0.000 0.463 327 R N 4.326 124.814 120.500 -0.020 0.000 2.623 327 R HA 0.013 4.354 4.340 0.002 0.000 0.271 327 R C -0.223 176.069 176.300 -0.013 0.000 1.043 327 R CA -0.364 55.729 56.100 -0.011 0.000 1.083 327 R CB 0.302 30.597 30.300 -0.008 0.000 0.974 327 R HN 0.797 nan 8.270 nan 0.000 0.436 328 D N 2.582 122.977 120.400 -0.008 0.000 2.417 328 D HA -0.049 4.592 4.640 0.002 0.000 0.250 328 D C 0.659 176.954 176.300 -0.009 0.000 1.166 328 D CA 0.441 54.436 54.000 -0.009 0.000 0.881 328 D CB 1.177 41.974 40.800 -0.005 0.000 1.164 328 D HN 0.752 nan 8.370 nan 0.000 0.467 329 T N 0.944 115.492 114.554 -0.011 0.000 3.081 329 T HA 0.264 4.615 4.350 0.002 0.000 0.255 329 T C 1.375 176.071 174.700 -0.007 0.000 1.113 329 T CA 0.538 62.633 62.100 -0.010 0.000 1.082 329 T CB 0.289 69.150 68.868 -0.012 0.000 0.939 329 T HN 0.658 nan 8.240 nan 0.000 0.506 330 G N 1.879 110.676 108.800 -0.006 0.000 2.557 330 G HA2 -0.384 3.577 3.960 0.002 0.000 0.292 330 G HA3 -0.384 3.577 3.960 0.002 0.000 0.292 330 G C 0.423 175.321 174.900 -0.004 0.000 1.162 330 G CA 0.520 45.617 45.100 -0.004 0.000 0.964 330 G HN 0.454 nan 8.290 nan 0.000 0.541 331 D N 1.142 121.541 120.400 -0.003 0.000 2.289 331 D HA 0.285 4.926 4.640 0.002 0.000 0.207 331 D C 1.066 177.365 176.300 -0.002 0.000 0.966 331 D CA 0.884 54.882 54.000 -0.003 0.000 0.868 331 D CB 0.135 40.934 40.800 -0.002 0.000 0.943 331 D HN 0.364 nan 8.370 nan 0.000 0.514 332 E N 0.775 120.973 120.200 -0.003 0.000 2.376 332 E HA -0.032 4.319 4.350 0.002 0.000 0.266 332 E C 0.269 176.867 176.600 -0.003 0.000 1.009 332 E CA 0.292 56.690 56.400 -0.003 0.000 0.902 332 E CB 0.641 30.339 29.700 -0.003 0.000 0.972 332 E HN 0.022 nan 8.360 nan 0.000 0.439 333 D N 2.531 122.930 120.400 -0.000 0.000 2.348 333 D HA -0.021 4.620 4.640 0.002 0.000 0.211 333 D C -0.192 176.110 176.300 0.002 0.000 0.998 333 D CA 0.469 54.470 54.000 0.001 0.000 0.873 333 D CB 0.268 41.070 40.800 0.004 0.000 0.925 333 D HN 0.351 nan 8.370 nan 0.000 0.524 334 T N 0.869 115.424 114.554 0.002 0.000 2.901 334 T HA 0.200 4.551 4.350 0.002 0.000 0.301 334 T C 0.094 174.791 174.700 -0.006 0.000 1.012 334 T CA -0.268 61.834 62.100 0.002 0.000 1.135 334 T CB 2.089 70.959 68.868 0.003 0.000 0.936 334 T HN -0.153 nan 8.240 nan 0.000 0.539 335 V N 5.109 125.018 119.914 -0.009 0.000 2.384 335 V HA 0.560 4.681 4.120 0.002 0.000 0.287 335 V C -0.299 175.779 176.094 -0.027 0.000 1.020 335 V CA -1.030 61.256 62.300 -0.023 0.000 0.850 335 V CB 1.022 32.823 31.823 -0.037 0.000 0.987 335 V HN 0.805 nan 8.190 nan 0.000 0.436 336 R N 6.521 127.002 120.500 -0.031 0.000 2.205 336 R HA 0.544 4.885 4.340 0.002 0.000 0.342 336 R C -0.657 175.607 176.300 -0.061 0.000 1.058 336 R CA -0.234 55.846 56.100 -0.032 0.000 0.904 336 R CB 0.891 31.181 30.300 -0.018 0.000 1.089 336 R HN 0.745 nan 8.270 nan 0.000 0.471 337 I N 1.675 122.189 120.570 -0.093 0.000 2.315 337 I HA 0.211 4.382 4.170 0.002 0.000 0.291 337 I C 0.985 177.011 176.117 -0.151 0.000 1.006 337 I CA -0.272 60.920 61.300 -0.180 0.000 1.265 337 I CB 1.764 39.551 38.000 -0.355 0.000 1.387 337 I HN 0.622 nan 8.210 nan 0.000 0.475 338 G N 5.163 113.875 108.800 -0.147 0.000 2.457 338 G HA2 0.373 4.334 3.960 0.002 0.000 0.316 338 G HA3 0.373 4.334 3.960 0.002 0.000 0.316 338 G C -0.354 174.426 174.900 -0.200 0.000 1.030 338 G CA -0.299 44.750 45.100 -0.085 0.000 1.073 338 G HN 0.803 nan 8.290 nan 0.000 0.430 339 H N 1.188 120.224 119.070 -0.057 0.000 2.523 339 H HA 0.551 5.108 4.556 0.002 0.000 0.345 339 H C -2.036 173.400 175.328 0.180 0.000 1.261 339 H CA -2.465 53.573 56.048 -0.017 0.000 1.343 339 H CB 0.898 30.687 29.762 0.046 0.000 1.650 339 H HN 0.089 nan 8.280 nan 0.000 0.591 340 P HA -0.055 nan 4.420 nan 0.000 0.221 340 P C 0.424 178.063 177.300 0.565 0.000 1.145 340 P CA 2.207 65.549 63.100 0.403 0.000 0.795 340 P CB 0.094 31.965 31.700 0.287 0.000 0.775 341 A N -1.829 121.315 122.820 0.539 0.000 2.535 341 A HA 0.637 4.958 4.320 0.002 0.000 0.273 341 A C 1.005 178.602 177.584 0.022 0.000 1.267 341 A CA 0.383 52.631 52.037 0.351 0.000 0.940 341 A CB -0.310 18.980 19.000 0.484 0.000 1.101 341 A HN 0.290 nan 8.150 nan 0.000 0.521 342 G N -1.333 107.310 108.800 -0.262 0.000 2.358 342 G HA2 0.125 4.086 3.960 0.002 0.000 0.198 342 G HA3 0.125 4.086 3.960 0.002 0.000 0.198 342 G C -0.902 173.626 174.900 -0.620 0.000 1.220 342 G CA -0.229 44.670 45.100 -0.335 0.000 1.187 342 G HN 0.865 nan 8.290 nan 0.000 0.544 343 V N 1.005 120.749 119.914 -0.283 0.000 2.540 343 V HA 0.743 4.864 4.120 0.002 0.000 0.302 343 V C -0.027 176.107 176.094 0.068 0.000 1.035 343 V CA -0.555 61.676 62.300 -0.114 0.000 0.873 343 V CB 1.703 33.499 31.823 -0.046 0.000 0.992 343 V HN 0.844 nan 8.190 nan 0.000 0.428 344 I N 6.978 127.624 120.570 0.126 0.000 2.418 344 I HA 0.581 4.752 4.170 0.002 0.000 0.287 344 I C -2.586 173.557 176.117 0.044 0.000 1.008 344 I CA -2.309 59.068 61.300 0.128 0.000 1.104 344 I CB 3.176 41.279 38.000 0.173 0.000 1.264 344 I HN 0.489 nan 8.210 nan 0.000 0.438 345 P HA 0.274 nan 4.420 nan 0.000 0.292 345 P C -1.363 175.960 177.300 0.038 0.000 1.283 345 P CA -0.425 62.690 63.100 0.025 0.000 0.835 345 P CB 2.312 34.026 31.700 0.023 0.000 1.017 346 V N 4.442 124.374 119.914 0.030 0.000 2.569 346 V HA 0.226 4.347 4.120 0.002 0.000 0.301 346 V C -0.696 175.421 176.094 0.038 0.000 1.044 346 V CA -0.949 61.380 62.300 0.049 0.000 0.874 346 V CB 2.170 34.029 31.823 0.059 0.000 1.002 346 V HN 0.207 nan 8.190 nan 0.000 0.424 347 V N 6.384 126.325 119.914 0.045 0.000 2.403 347 V HA 0.354 4.475 4.120 0.002 0.000 0.265 347 V C 0.586 176.704 176.094 0.040 0.000 1.034 347 V CA 0.638 62.959 62.300 0.034 0.000 1.036 347 V CB 0.914 32.755 31.823 0.030 0.000 1.032 347 V HN 0.918 nan 8.190 nan 0.000 0.478 348 S N 7.073 122.788 115.700 0.026 0.000 2.774 348 S HA 0.658 5.129 4.470 0.002 0.000 0.297 348 S C -0.882 173.727 174.600 0.015 0.000 1.143 348 S CA -0.604 57.612 58.200 0.026 0.000 1.090 348 S CB 0.433 63.644 63.200 0.018 0.000 1.019 348 S HN 0.531 nan 8.310 nan 0.000 0.482 349 I N 4.859 125.441 120.570 0.019 0.000 2.382 349 I HA 0.436 4.607 4.170 0.002 0.000 0.286 349 I C -0.829 175.296 176.117 0.014 0.000 1.002 349 I CA -0.924 60.383 61.300 0.012 0.000 1.135 349 I CB 1.989 39.996 38.000 0.010 0.000 1.288 349 I HN 0.286 nan 8.210 nan 0.000 0.448 350 V N 6.643 126.562 119.914 0.008 0.000 2.334 350 V HA 0.255 4.376 4.120 0.002 0.000 0.281 350 V C 0.295 176.393 176.094 0.006 0.000 1.016 350 V CA -0.740 61.566 62.300 0.009 0.000 0.832 350 V CB 1.515 33.342 31.823 0.006 0.000 0.999 350 V HN 0.617 nan 8.190 nan 0.000 0.439 351 K N 4.332 124.738 120.400 0.009 0.000 2.229 351 K HA 0.155 4.476 4.320 0.002 0.000 0.247 351 K C -0.503 176.102 176.600 0.008 0.000 1.117 351 K CA -0.318 55.973 56.287 0.007 0.000 1.036 351 K CB -0.091 32.413 32.500 0.007 0.000 1.654 351 K HN 0.792 nan 8.250 nan 0.000 0.405 352 D N 3.016 123.420 120.400 0.006 0.000 3.142 352 D HA -0.223 4.418 4.640 0.002 0.000 0.221 352 D C 0.734 177.039 176.300 0.009 0.000 1.193 352 D CA 1.598 55.601 54.000 0.007 0.000 0.900 352 D CB -0.802 40.001 40.800 0.005 0.000 0.886 352 D HN 0.998 nan 8.370 nan 0.000 0.399 353 G N 0.812 109.618 108.800 0.011 0.000 2.792 353 G HA2 -0.243 3.718 3.960 0.002 0.000 0.201 353 G HA3 -0.243 3.718 3.960 0.002 0.000 0.201 353 G C 0.011 174.921 174.900 0.017 0.000 1.322 353 G CA 0.085 45.193 45.100 0.014 0.000 0.910 353 G HN 0.475 nan 8.290 nan 0.000 0.535 354 K N 0.491 120.901 120.400 0.017 0.000 2.259 354 K HA 0.661 4.982 4.320 0.002 0.000 0.249 354 K C -0.664 175.951 176.600 0.024 0.000 0.942 354 K CA -0.762 55.538 56.287 0.022 0.000 0.816 354 K CB 3.193 35.706 32.500 0.021 0.000 1.155 354 K HN 0.138 nan 8.250 nan 0.000 0.428 355 V N 2.886 122.819 119.914 0.032 0.000 2.339 355 V HA 0.062 4.183 4.120 0.002 0.000 0.261 355 V C 0.875 176.992 176.094 0.039 0.000 1.058 355 V CA 0.018 62.340 62.300 0.038 0.000 0.897 355 V CB 0.365 32.219 31.823 0.051 0.000 1.052 355 V HN 0.836 nan 8.190 nan 0.000 0.480 356 E N 2.687 122.905 120.200 0.029 0.000 2.190 356 E HA 0.130 4.481 4.350 0.002 0.000 0.191 356 E C 0.413 177.029 176.600 0.025 0.000 0.978 356 E CA 0.620 57.034 56.400 0.023 0.000 0.839 356 E CB 0.439 30.147 29.700 0.013 0.000 0.787 356 E HN 0.554 nan 8.360 nan 0.000 0.473 357 K N -0.181 120.239 120.400 0.033 0.000 2.482 357 K HA 0.599 4.920 4.320 0.002 0.000 0.251 357 K C -1.592 175.047 176.600 0.066 0.000 0.936 357 K CA -0.523 55.789 56.287 0.042 0.000 0.791 357 K CB 2.312 34.829 32.500 0.028 0.000 1.213 357 K HN -0.089 nan 8.250 nan 0.000 0.428 358 A N 2.016 124.896 122.820 0.100 0.000 2.855 358 A HA 0.660 4.981 4.320 0.002 0.000 0.313 358 A C -1.288 176.413 177.584 0.195 0.000 1.173 358 A CA -0.483 51.643 52.037 0.148 0.000 0.753 358 A CB 0.900 20.012 19.000 0.186 0.000 1.200 358 A HN 0.622 nan 8.150 nan 0.000 0.442 359 A N 2.272 125.175 122.820 0.139 0.000 2.356 359 A HA 0.861 5.182 4.320 0.002 0.000 0.310 359 A C -0.581 177.071 177.584 0.113 0.000 1.075 359 A CA -0.533 51.568 52.037 0.107 0.000 0.746 359 A CB 0.836 19.866 19.000 0.050 0.000 1.221 359 A HN 1.758 nan 8.150 nan 0.000 0.443 360 L N 0.299 121.593 121.223 0.119 0.000 2.359 360 L HA 0.803 5.144 4.340 0.002 0.000 0.256 360 L C -0.997 175.914 176.870 0.069 0.000 1.026 360 L CA -1.115 53.791 54.840 0.110 0.000 0.828 360 L CB 1.356 43.515 42.059 0.165 0.000 1.406 360 L HN 0.388 nan 8.230 nan 0.000 0.413 361 I N 1.725 122.331 120.570 0.060 0.000 2.396 361 I HA 0.600 4.772 4.170 0.002 0.000 0.292 361 I C 0.115 176.263 176.117 0.052 0.000 0.999 361 I CA -0.104 61.222 61.300 0.043 0.000 1.310 361 I CB 1.195 39.214 38.000 0.033 0.000 1.404 361 I HN 0.725 nan 8.210 nan 0.000 0.496 362 R N 3.038 123.561 120.500 0.038 0.000 2.947 362 R HA 0.758 5.099 4.340 0.002 0.000 0.253 362 R C -0.824 175.491 176.300 0.025 0.000 1.208 362 R CA -0.903 55.222 56.100 0.041 0.000 1.012 362 R CB 1.439 31.768 30.300 0.049 0.000 1.267 362 R HN 0.563 nan 8.270 nan 0.000 0.473 363 T N -0.347 114.222 114.554 0.024 0.000 2.932 363 T HA 0.790 5.141 4.350 0.002 0.000 0.318 363 T C -1.650 173.055 174.700 0.008 0.000 1.265 363 T CA -0.497 61.611 62.100 0.013 0.000 1.036 363 T CB 2.082 70.960 68.868 0.016 0.000 1.209 363 T HN 0.641 nan 8.240 nan 0.000 0.484 364 A N 2.523 125.338 122.820 -0.007 0.000 2.549 364 A HA 0.936 5.257 4.320 0.002 0.000 0.297 364 A C -1.115 176.447 177.584 -0.035 0.000 1.061 364 A CA -0.735 51.288 52.037 -0.023 0.000 0.690 364 A CB 1.791 20.767 19.000 -0.040 0.000 1.287 364 A HN 0.693 nan 8.150 nan 0.000 0.402 365 R N 0.859 121.331 120.500 -0.047 0.000 2.515 365 R HA 0.343 4.685 4.340 0.002 0.000 0.278 365 R C -0.701 175.557 176.300 -0.071 0.000 1.107 365 R CA -0.683 55.387 56.100 -0.050 0.000 0.945 365 R CB 1.700 31.983 30.300 -0.028 0.000 1.219 365 R HN 0.926 nan 8.270 nan 0.000 0.434 366 R N 4.288 124.740 120.500 -0.081 0.000 2.449 366 R HA 0.087 4.428 4.340 0.002 0.000 0.296 366 R C 0.309 176.582 176.300 -0.046 0.000 1.047 366 R CA 0.427 56.480 56.100 -0.077 0.000 1.018 366 R CB 0.461 30.713 30.300 -0.079 0.000 0.962 366 R HN 0.664 nan 8.270 nan 0.000 0.428 367 I N 3.484 124.034 120.570 -0.032 0.000 3.339 367 I HA 0.155 4.326 4.170 0.002 0.000 0.285 367 I C 0.714 176.824 176.117 -0.013 0.000 1.201 367 I CA 0.258 61.549 61.300 -0.016 0.000 1.434 367 I CB 0.399 38.397 38.000 -0.004 0.000 1.152 367 I HN 0.570 nan 8.210 nan 0.000 0.443 368 M N 1.184 120.777 119.600 -0.012 0.000 2.373 368 M HA 0.238 4.719 4.480 0.002 0.000 0.290 368 M C -1.878 174.413 176.300 -0.015 0.000 1.143 368 M CA -0.469 54.825 55.300 -0.010 0.000 0.949 368 M CB 2.299 34.899 32.600 -0.000 0.000 1.756 368 M HN 0.042 nan 8.290 nan 0.000 0.494 369 E N 3.357 123.539 120.200 -0.029 0.000 2.244 369 E HA 0.928 5.279 4.350 0.002 0.000 0.266 369 E C -0.409 176.142 176.600 -0.081 0.000 0.914 369 E CA -0.696 55.670 56.400 -0.057 0.000 0.794 369 E CB 2.842 32.498 29.700 -0.074 0.000 1.210 369 E HN 0.895 nan 8.360 nan 0.000 0.414 370 G N 0.868 109.564 108.800 -0.174 0.000 2.368 370 G HA2 0.144 4.105 3.960 0.002 0.000 0.269 370 G HA3 0.144 4.105 3.960 0.002 0.000 0.269 370 G C -2.052 172.595 174.900 -0.421 0.000 1.291 370 G CA -0.930 44.034 45.100 -0.227 0.000 0.903 370 G HN 0.405 nan 8.290 nan 0.000 0.483 371 Y N 0.243 120.520 120.300 -0.039 0.000 2.350 371 Y HA 0.571 5.122 4.550 0.002 0.000 0.338 371 Y C 0.715 176.537 175.900 -0.130 0.000 0.961 371 Y CA -0.957 57.072 58.100 -0.118 0.000 1.100 371 Y CB 1.988 40.307 38.460 -0.234 0.000 1.179 371 Y HN 0.448 nan 8.280 nan 0.000 0.454 372 V N 1.740 121.671 119.914 0.029 0.000 2.834 372 V HA 0.263 4.384 4.120 0.002 0.000 0.301 372 V C -0.648 175.430 176.094 -0.027 0.000 1.066 372 V CA -1.074 61.259 62.300 0.054 0.000 1.052 372 V CB 0.285 32.141 31.823 0.054 0.000 1.021 372 V HN 0.587 nan 8.190 nan 0.000 0.480 373 Y N 1.049 121.394 120.300 0.075 0.000 2.457 373 Y HA 0.719 5.270 4.550 0.002 0.000 0.333 373 Y C 0.084 176.015 175.900 0.052 0.000 1.119 373 Y CA -0.626 57.511 58.100 0.062 0.000 1.143 373 Y CB 2.154 40.640 38.460 0.044 0.000 1.230 373 Y HN 0.406 nan 8.280 nan 0.000 0.469 374 V N 2.077 122.117 119.914 0.210 0.000 2.686 374 V HA 0.198 4.319 4.120 0.002 0.000 0.306 374 V C -0.662 175.505 176.094 0.123 0.000 1.065 374 V CA -1.297 61.085 62.300 0.136 0.000 0.894 374 V CB 1.895 33.777 31.823 0.099 0.000 1.004 374 V HN 0.720 nan 8.190 nan 0.000 0.424 375 E N 3.267 123.522 120.200 0.093 0.000 2.257 375 E HA 0.184 4.535 4.350 0.002 0.000 0.278 375 E C 0.589 177.223 176.600 0.057 0.000 1.049 375 E CA -0.246 56.195 56.400 0.069 0.000 0.876 375 E CB 0.896 30.625 29.700 0.048 0.000 1.035 375 E HN 0.553 nan 8.360 nan 0.000 0.419 376 K N 2.948 123.380 120.400 0.053 0.000 2.057 376 K HA -0.174 4.147 4.320 0.002 0.000 0.207 376 K C 1.817 178.437 176.600 0.033 0.000 1.049 376 K CA 1.366 57.679 56.287 0.043 0.000 0.931 376 K CB -0.041 32.483 32.500 0.040 0.000 0.714 376 K HN 0.517 nan 8.250 nan 0.000 0.440 377 A N 1.631 124.468 122.820 0.029 0.000 2.070 377 A HA -0.139 4.182 4.320 0.002 0.000 0.220 377 A C 1.623 179.220 177.584 0.022 0.000 1.159 377 A CA 1.265 53.315 52.037 0.022 0.000 0.656 377 A CB -0.153 18.858 19.000 0.018 0.000 0.800 377 A HN 0.071 nan 8.150 nan 0.000 0.453 378 K N -0.403 120.013 120.400 0.027 0.000 2.504 378 K HA 0.127 4.449 4.320 0.002 0.000 0.195 378 K C 1.132 177.747 176.600 0.026 0.000 1.036 378 K CA 0.562 56.865 56.287 0.026 0.000 0.984 378 K CB -0.135 32.384 32.500 0.033 0.000 0.788 378 K HN 0.552 nan 8.250 nan 0.000 0.488 379 L N 0.052 121.291 121.223 0.027 0.000 2.664 379 L HA 0.110 4.451 4.340 0.002 0.000 0.233 379 L C 0.731 177.612 176.870 0.019 0.000 1.113 379 L CA -0.086 54.769 54.840 0.025 0.000 0.896 379 L CB 0.537 42.614 42.059 0.030 0.000 1.163 379 L HN -0.215 nan 8.230 nan 0.000 0.497 380 V N 0.000 119.924 119.914 0.017 0.000 2.409 380 V HA 0.000 4.121 4.120 0.002 0.000 0.244 380 V CA 0.000 62.308 62.300 0.014 0.000 1.235 380 V CB 0.000 31.831 31.823 0.014 0.000 1.184 380 V HN 0.000 nan 8.190 nan 0.000 0.556