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 1gx6_1_A DATA FIRST_RESID 1 DATA SEQUENCE SXSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNXVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE XKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIXA KNEVFCVQPE DATA SEQUENCE KGGRKPARLI VFPDLGVRVC EKXALYDVVS TLPQVVXGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPXGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTXLVNGDDL VVICESAGTQ EDAASLRVFT EAXTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIXYAPTLW ARXILXTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.567 174.600 -0.055 0.000 1.055 1 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 4 Y N 1.238 121.345 120.300 -0.320 0.000 2.571 4 Y HA 0.738 5.286 4.550 -0.004 0.000 0.341 4 Y C -0.637 174.952 175.900 -0.519 0.000 1.076 4 Y CA -0.688 57.090 58.100 -0.537 0.000 1.029 4 Y CB 2.363 40.270 38.460 -0.920 0.000 1.308 4 Y HN 0.094 nan 8.280 nan 0.000 0.461 5 T N 1.537 115.852 114.554 -0.399 0.000 2.879 5 T HA 0.366 4.713 4.350 -0.004 0.000 0.290 5 T C -1.296 173.216 174.700 -0.313 0.000 0.993 5 T CA -0.814 61.148 62.100 -0.229 0.000 0.975 5 T CB 0.496 69.313 68.868 -0.085 0.000 0.981 5 T HN 0.440 nan 8.240 nan 0.000 0.439 6 W N 1.190 122.548 121.300 0.097 0.000 2.578 6 W HA 0.456 5.114 4.660 -0.003 0.000 0.353 6 W C 1.608 178.158 176.519 0.052 0.000 1.088 6 W CA -0.831 56.556 57.345 0.070 0.000 1.235 6 W CB 0.929 30.411 29.460 0.037 0.000 1.362 6 W HN 0.749 nan 8.180 nan 0.000 0.592 7 T N -3.152 111.592 114.554 0.317 0.000 3.034 7 T HA 0.363 4.710 4.350 -0.004 0.000 0.248 7 T C 1.361 176.145 174.700 0.140 0.000 1.040 7 T CA 0.897 63.105 62.100 0.179 0.000 1.107 7 T CB 0.084 69.036 68.868 0.140 0.000 0.932 7 T HN 1.098 nan 8.240 nan 0.000 0.474 8 G N 1.322 110.208 108.800 0.143 0.000 2.380 8 G HA2 0.123 4.080 3.960 -0.004 0.000 0.197 8 G HA3 0.123 4.080 3.960 -0.004 0.000 0.197 8 G C 0.411 175.335 174.900 0.039 0.000 1.001 8 G CA -0.108 45.032 45.100 0.067 0.000 0.668 8 G HN 1.032 nan 8.290 nan 0.000 0.483 9 A N 0.932 123.789 122.820 0.062 0.000 2.507 9 A HA 0.619 4.936 4.320 -0.004 0.000 0.235 9 A C 0.703 178.295 177.584 0.014 0.000 1.070 9 A CA 0.414 52.475 52.037 0.040 0.000 0.768 9 A CB 0.148 19.182 19.000 0.057 0.000 1.011 9 A HN 0.849 nan 8.150 nan 0.000 0.502 10 L N 1.177 122.397 121.223 -0.006 0.000 2.399 10 L HA 0.373 4.711 4.340 -0.004 0.000 0.265 10 L C -0.047 176.807 176.870 -0.026 0.000 1.089 10 L CA -0.487 54.330 54.840 -0.037 0.000 0.802 10 L CB 1.024 43.062 42.059 -0.034 0.000 1.180 10 L HN 0.563 nan 8.230 nan 0.000 0.454 11 I N 1.506 122.044 120.570 -0.054 0.000 2.308 11 I HA 0.094 4.262 4.170 -0.004 0.000 0.293 11 I C 0.364 176.473 176.117 -0.013 0.000 1.078 11 I CA -0.088 61.194 61.300 -0.029 0.000 1.292 11 I CB 0.784 38.750 38.000 -0.057 0.000 1.423 11 I HN 0.633 nan 8.210 nan 0.000 0.493 12 T N 4.991 119.548 114.554 0.004 0.000 2.902 12 T HA 0.569 4.916 4.350 -0.004 0.000 0.283 12 T C -2.239 172.475 174.700 0.024 0.000 1.009 12 T CA -1.828 60.278 62.100 0.011 0.000 1.051 12 T CB 1.724 70.598 68.868 0.010 0.000 0.999 12 T HN 0.276 nan 8.240 nan 0.000 0.474 13 P HA 0.322 nan 4.420 nan 0.000 0.277 13 P C 0.228 177.550 177.300 0.036 0.000 1.271 13 P CA -0.695 62.427 63.100 0.036 0.000 0.795 13 P CB 0.665 32.386 31.700 0.035 0.000 1.101 14 C N -1.971 117.353 119.300 0.041 0.000 3.226 14 C HA 0.875 5.332 4.460 -0.004 0.000 0.258 14 C C 0.151 175.161 174.990 0.034 0.000 1.688 14 C CA -0.216 58.824 59.018 0.037 0.000 1.774 14 C CB -0.848 26.919 27.740 0.046 0.000 3.167 14 C HN 0.772 nan 8.230 nan 0.000 0.509 15 A N 0.315 123.155 122.820 0.035 0.000 2.490 15 A HA 0.801 5.118 4.320 -0.004 0.000 0.292 15 A C -0.455 177.153 177.584 0.040 0.000 1.047 15 A CA 0.074 52.132 52.037 0.035 0.000 0.632 15 A CB -0.414 18.606 19.000 0.033 0.000 1.323 15 A HN 1.764 nan 8.150 nan 0.000 0.448 16 A N -0.014 122.832 122.820 0.043 0.000 2.483 16 A HA 0.548 4.866 4.320 -0.004 0.000 0.238 16 A C -0.005 177.617 177.584 0.063 0.000 1.070 16 A CA 0.416 52.483 52.037 0.051 0.000 0.770 16 A CB -0.149 18.883 19.000 0.053 0.000 1.008 16 A HN 0.611 nan 8.150 nan 0.000 0.497 17 E N 1.526 121.769 120.200 0.072 0.000 2.182 17 E HA 0.243 4.590 4.350 -0.004 0.000 0.258 17 E C -1.033 175.641 176.600 0.124 0.000 0.879 17 E CA -0.624 55.830 56.400 0.090 0.000 0.754 17 E CB 1.368 31.113 29.700 0.075 0.000 1.162 17 E HN 0.608 nan 8.360 nan 0.000 0.419 18 E N 1.318 121.624 120.200 0.177 0.000 2.283 18 E HA 0.093 4.440 4.350 -0.004 0.000 0.278 18 E C 0.481 177.281 176.600 0.333 0.000 1.027 18 E CA 0.000 56.547 56.400 0.244 0.000 0.843 18 E CB 1.673 31.551 29.700 0.296 0.000 1.062 18 E HN 0.580 nan 8.360 nan 0.000 0.401 19 S N 2.069 117.954 115.700 0.309 0.000 2.549 19 S HA 0.182 4.649 4.470 -0.004 0.000 0.225 19 S C 0.596 175.453 174.600 0.427 0.000 1.039 19 S CA -0.123 58.278 58.200 0.336 0.000 0.942 19 S CB 0.719 64.053 63.200 0.223 0.000 0.881 19 S HN 0.201 nan 8.310 nan 0.000 0.503 20 K N 0.878 121.482 120.400 0.339 0.000 2.203 20 K HA 0.512 4.830 4.320 -0.004 0.000 0.251 20 K C -1.512 175.138 176.600 0.083 0.000 0.944 20 K CA -0.935 55.508 56.287 0.260 0.000 0.829 20 K CB 1.733 34.325 32.500 0.153 0.000 1.125 20 K HN 0.187 nan 8.250 nan 0.000 0.430 21 L N 5.464 126.744 121.223 0.095 0.000 2.313 21 L HA 0.251 4.589 4.340 -0.004 0.000 0.282 21 L C -2.181 174.606 176.870 -0.137 0.000 1.092 21 L CA -1.397 53.346 54.840 -0.162 0.000 0.831 21 L CB 0.461 42.576 42.059 0.094 0.000 1.159 21 L HN 0.430 nan 8.230 nan 0.000 0.442 22 P HA 0.110 nan 4.420 nan 0.000 0.276 22 P C -0.432 176.754 177.300 -0.190 0.000 1.253 22 P CA -0.418 62.570 63.100 -0.187 0.000 0.766 22 P CB 0.532 32.110 31.700 -0.204 0.000 0.845 23 I N 3.823 124.260 120.570 -0.221 0.000 2.872 23 I HA -0.060 4.107 4.170 -0.004 0.000 0.287 23 I C 1.145 177.154 176.117 -0.179 0.000 1.197 23 I CA 1.071 62.190 61.300 -0.302 0.000 1.390 23 I CB -1.123 36.700 38.000 -0.296 0.000 1.400 23 I HN 0.393 nan 8.210 nan 0.000 0.544 24 N N 4.845 123.454 118.700 -0.151 0.000 2.225 24 N HA 0.467 5.204 4.740 -0.004 0.000 0.298 24 N C 0.516 175.987 175.510 -0.066 0.000 1.076 24 N CA -0.174 52.820 53.050 -0.094 0.000 0.792 24 N CB 2.152 40.590 38.487 -0.082 0.000 1.498 24 N HN 0.458 nan 8.380 nan 0.000 0.474 25 A N 2.875 125.665 122.820 -0.049 0.000 1.898 25 A HA -0.106 4.212 4.320 -0.004 0.000 0.216 25 A C 1.835 179.409 177.584 -0.016 0.000 1.181 25 A CA 1.099 53.116 52.037 -0.033 0.000 0.620 25 A CB -0.447 18.534 19.000 -0.032 0.000 0.819 25 A HN 0.586 nan 8.150 nan 0.000 0.442 26 L N 0.708 121.923 121.223 -0.014 0.000 2.056 26 L HA -0.128 4.209 4.340 -0.004 0.000 0.207 26 L C 2.955 179.861 176.870 0.059 0.000 1.078 26 L CA 2.553 57.399 54.840 0.011 0.000 0.749 26 L CB -0.603 41.446 42.059 -0.017 0.000 0.901 26 L HN 0.555 nan 8.230 nan 0.000 0.433 27 S N -1.366 114.349 115.700 0.026 0.000 2.383 27 S HA -0.205 4.262 4.470 -0.004 0.000 0.227 27 S C 1.939 176.550 174.600 0.020 0.000 1.026 27 S CA 1.221 59.436 58.200 0.026 0.000 0.981 27 S CB -0.878 62.320 63.200 -0.003 0.000 0.818 27 S HN 0.575 nan 8.310 nan 0.000 0.472 28 N N 1.307 120.012 118.700 0.009 0.000 2.459 28 N HA -0.037 4.701 4.740 -0.004 0.000 0.181 28 N C 1.698 177.220 175.510 0.020 0.000 1.046 28 N CA 0.981 54.044 53.050 0.020 0.000 0.904 28 N CB -0.314 38.175 38.487 0.003 0.000 0.964 28 N HN 0.537 nan 8.380 nan 0.000 0.444 29 S N 0.016 115.733 115.700 0.028 0.000 2.423 29 S HA -0.059 4.409 4.470 -0.004 0.000 0.231 29 S C 1.722 176.357 174.600 0.059 0.000 1.014 29 S CA 0.517 58.736 58.200 0.032 0.000 0.965 29 S CB -0.015 63.228 63.200 0.072 0.000 0.785 29 S HN 0.372 nan 8.310 nan 0.000 0.495 30 L N 0.223 121.471 121.223 0.041 0.000 2.269 30 L HA 0.577 4.914 4.340 -0.004 0.000 0.200 30 L C 0.149 177.063 176.870 0.073 0.000 1.069 30 L CA 0.947 55.804 54.840 0.029 0.000 0.804 30 L CB 0.083 41.895 42.059 -0.412 0.000 0.987 30 L HN 0.429 nan 8.230 nan 0.000 0.468 31 L N -0.870 120.371 121.223 0.030 0.000 2.464 31 L HA 0.418 4.756 4.340 -0.004 0.000 0.266 31 L C 0.427 177.329 176.870 0.055 0.000 0.965 31 L CA -0.497 54.364 54.840 0.034 0.000 0.833 31 L CB 1.692 43.779 42.059 0.045 0.000 1.296 31 L HN 0.016 nan 8.230 nan 0.000 0.405 32 R N 1.225 121.736 120.500 0.018 0.000 2.175 32 R HA 0.163 4.501 4.340 -0.004 0.000 0.202 32 R C 0.117 176.562 176.300 0.243 0.000 1.018 32 R CA 0.182 56.342 56.100 0.099 0.000 1.029 32 R CB 0.165 30.486 30.300 0.035 0.000 0.959 32 R HN 0.651 nan 8.270 nan 0.000 0.480 33 H N 2.068 121.183 119.070 0.075 0.000 2.970 33 H HA 0.023 4.579 4.556 -0.001 0.000 0.226 33 H C 1.070 176.393 175.328 -0.007 0.000 1.909 33 H CA -0.497 55.547 56.048 -0.007 0.000 1.388 33 H CB 0.069 29.831 29.762 0.001 0.000 1.773 33 H HN 0.375 nan 8.280 nan 0.000 0.559 34 H N 0.340 119.507 119.070 0.162 0.000 2.422 34 H HA -0.105 4.449 4.556 -0.003 0.000 0.298 34 H C 0.238 175.648 175.328 0.137 0.000 1.098 34 H CA 0.408 56.531 56.048 0.125 0.000 1.315 34 H CB -0.174 29.633 29.762 0.076 0.000 1.382 34 H HN 0.490 nan 8.280 nan 0.000 0.523 38 Y N 2.061 122.506 120.300 0.241 0.000 2.655 38 Y HA 0.996 5.545 4.550 -0.003 0.000 0.336 38 Y C -0.486 175.451 175.900 0.061 0.000 1.154 38 Y CA -0.874 57.368 58.100 0.237 0.000 1.055 38 Y CB 1.837 40.401 38.460 0.173 0.000 1.295 38 Y HN 0.975 nan 8.280 nan 0.000 0.465 39 A N 1.369 124.213 122.820 0.040 0.000 2.386 39 A HA 0.682 4.999 4.320 -0.004 0.000 0.311 39 A C -0.231 177.434 177.584 0.135 0.000 1.068 39 A CA -0.409 51.488 52.037 -0.234 0.000 0.743 39 A CB 0.753 19.443 19.000 -0.517 0.000 1.258 39 A HN 1.098 nan 8.150 nan 0.000 0.429 40 T N -0.076 114.553 114.554 0.125 0.000 2.860 40 T HA 0.588 4.935 4.350 -0.004 0.000 0.299 40 T C 0.392 175.161 174.700 0.115 0.000 1.045 40 T CA 0.432 62.656 62.100 0.207 0.000 1.071 40 T CB 0.860 69.859 68.868 0.219 0.000 0.985 40 T HN 1.663 nan 8.240 nan 0.000 0.537 41 T N -2.390 112.229 114.554 0.108 0.000 2.841 41 T HA 0.462 4.810 4.350 -0.004 0.000 0.296 41 T C 1.297 176.030 174.700 0.054 0.000 1.166 41 T CA -0.236 61.910 62.100 0.076 0.000 1.007 41 T CB 1.229 70.145 68.868 0.081 0.000 1.253 41 T HN 0.796 nan 8.240 nan 0.000 0.511 42 S N 0.291 116.016 115.700 0.041 0.000 2.465 42 S HA -0.189 4.278 4.470 -0.004 0.000 0.241 42 S C 1.884 176.488 174.600 0.006 0.000 1.000 42 S CA 1.013 59.225 58.200 0.021 0.000 0.964 42 S CB -0.773 62.438 63.200 0.020 0.000 0.763 42 S HN 0.819 nan 8.310 nan 0.000 0.512 43 R N 1.906 122.416 120.500 0.017 0.000 2.105 43 R HA -0.114 4.224 4.340 -0.004 0.000 0.239 43 R C 1.772 178.067 176.300 -0.008 0.000 1.135 43 R CA 1.799 57.903 56.100 0.007 0.000 0.967 43 R CB -0.478 29.834 30.300 0.022 0.000 0.861 43 R HN 0.645 nan 8.270 nan 0.000 0.442 44 S N -1.100 114.600 115.700 0.000 0.000 2.597 44 S HA 0.252 4.719 4.470 -0.004 0.000 0.224 44 S C 1.613 176.191 174.600 -0.037 0.000 0.955 44 S CA 0.114 58.306 58.200 -0.014 0.000 0.933 44 S CB 0.954 64.158 63.200 0.008 0.000 0.788 44 S HN 0.400 nan 8.310 nan 0.000 0.488 45 A N 2.282 125.072 122.820 -0.050 0.000 1.917 45 A HA 0.093 4.410 4.320 -0.004 0.000 0.219 45 A C 2.299 179.787 177.584 -0.160 0.000 1.182 45 A CA 1.714 53.696 52.037 -0.092 0.000 0.633 45 A CB -1.742 17.198 19.000 -0.099 0.000 0.819 45 A HN 0.659 nan 8.150 nan 0.000 0.448 46 G N -0.065 108.639 108.800 -0.159 0.000 2.476 46 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.218 46 G HA3 -0.237 3.720 3.960 -0.004 0.000 0.218 46 G C 1.547 176.351 174.900 -0.160 0.000 1.164 46 G CA 1.150 46.131 45.100 -0.198 0.000 0.768 46 G HN 0.467 nan 8.290 nan 0.000 0.560 47 L N -0.219 120.945 121.223 -0.097 0.000 2.042 47 L HA -0.090 4.247 4.340 -0.004 0.000 0.210 47 L C 2.917 179.756 176.870 -0.053 0.000 1.076 47 L CA 1.460 56.262 54.840 -0.062 0.000 0.749 47 L CB -0.403 41.631 42.059 -0.041 0.000 0.893 47 L HN 0.167 nan 8.230 nan 0.000 0.432 48 R N 0.606 121.070 120.500 -0.060 0.000 2.073 48 R HA -0.173 4.164 4.340 -0.004 0.000 0.234 48 R C 2.253 178.520 176.300 -0.054 0.000 1.134 48 R CA 1.640 57.720 56.100 -0.033 0.000 0.952 48 R CB -0.510 29.774 30.300 -0.027 0.000 0.850 48 R HN 0.371 nan 8.270 nan 0.000 0.433 49 Q N 0.095 119.782 119.800 -0.188 0.000 2.152 49 Q HA -0.214 4.123 4.340 -0.004 0.000 0.206 49 Q C 2.006 177.978 176.000 -0.047 0.000 0.985 49 Q CA 2.181 57.812 55.803 -0.287 0.000 0.863 49 Q CB -0.153 28.062 28.738 -0.872 0.000 0.904 49 Q HN 0.373 nan 8.270 nan 0.000 0.422 50 K N 0.675 121.044 120.400 -0.051 0.000 2.057 50 K HA -0.173 4.144 4.320 -0.004 0.000 0.207 50 K C 2.071 178.754 176.600 0.137 0.000 1.049 50 K CA 1.220 57.536 56.287 0.049 0.000 0.931 50 K CB -0.104 32.402 32.500 0.011 0.000 0.714 50 K HN 0.015 nan 8.250 nan 0.000 0.440 51 K N 1.229 121.699 120.400 0.116 0.000 2.097 51 K HA -0.106 4.212 4.320 -0.004 0.000 0.205 51 K C 1.765 178.558 176.600 0.322 0.000 1.050 51 K CA 1.217 57.608 56.287 0.173 0.000 0.938 51 K CB 0.152 32.720 32.500 0.113 0.000 0.718 51 K HN 0.121 nan 8.250 nan 0.000 0.442 52 V N -1.397 118.691 119.914 0.291 0.000 3.573 52 V HA 0.112 4.230 4.120 -0.004 0.000 0.270 52 V C 0.043 176.309 176.094 0.287 0.000 1.221 52 V CA 0.250 62.764 62.300 0.357 0.000 1.163 52 V CB -0.093 31.885 31.823 0.259 0.000 0.847 52 V HN 0.028 nan 8.190 nan 0.000 0.468 53 T N 4.287 119.050 114.554 0.348 0.000 2.770 53 T HA 0.734 5.081 4.350 -0.004 0.000 0.297 53 T C -0.784 174.083 174.700 0.277 0.000 0.997 53 T CA -0.057 62.205 62.100 0.271 0.000 0.949 53 T CB 0.365 69.501 68.868 0.447 0.000 0.941 53 T HN 0.628 nan 8.240 nan 0.000 0.457 54 F N -0.247 119.797 119.950 0.157 0.000 2.770 54 F HA 0.610 5.135 4.527 -0.005 0.000 0.313 54 F C -1.117 174.715 175.800 0.055 0.000 1.154 54 F CA -1.611 56.446 58.000 0.094 0.000 0.923 54 F CB 0.634 39.683 39.000 0.081 0.000 1.301 54 F HN 0.193 nan 8.300 nan 0.000 0.449 55 D N 1.026 121.588 120.400 0.270 0.000 2.345 55 D HA 0.408 5.045 4.640 -0.004 0.000 0.247 55 D C -0.787 175.649 176.300 0.226 0.000 1.108 55 D CA 0.019 54.109 54.000 0.150 0.000 0.894 55 D CB 0.911 41.775 40.800 0.107 0.000 1.203 55 D HN 0.569 nan 8.370 nan 0.000 0.430 56 R N 2.308 122.879 120.500 0.118 0.000 2.387 56 R HA 0.548 4.886 4.340 -0.004 0.000 0.314 56 R C -0.758 175.581 176.300 0.065 0.000 0.958 56 R CA -0.490 55.688 56.100 0.130 0.000 0.846 56 R CB 1.173 31.518 30.300 0.075 0.000 1.147 56 R HN 0.364 nan 8.270 nan 0.000 0.447 57 L N 2.371 123.632 121.223 0.062 0.000 2.322 57 L HA 0.533 4.871 4.340 -0.004 0.000 0.281 57 L C -0.423 176.459 176.870 0.019 0.000 1.014 57 L CA -0.621 54.236 54.840 0.028 0.000 0.815 57 L CB 1.935 44.007 42.059 0.022 0.000 1.247 57 L HN 0.509 nan 8.230 nan 0.000 0.421 58 Q N 2.663 122.464 119.800 0.002 0.000 2.285 58 Q HA 0.583 4.920 4.340 -0.004 0.000 0.269 58 Q C -1.986 174.000 176.000 -0.023 0.000 1.030 58 Q CA -0.555 55.245 55.803 -0.005 0.000 0.788 58 Q CB 2.819 31.544 28.738 -0.021 0.000 1.266 58 Q HN 0.440 nan 8.270 nan 0.000 0.438 59 V N 5.457 125.366 119.914 -0.008 0.000 2.443 59 V HA 0.439 4.556 4.120 -0.004 0.000 0.293 59 V C -0.300 175.804 176.094 0.016 0.000 1.021 59 V CA -0.635 61.656 62.300 -0.016 0.000 0.848 59 V CB 1.395 33.210 31.823 -0.014 0.000 0.998 59 V HN 0.752 nan 8.190 nan 0.000 0.424 60 L N 4.597 125.772 121.223 -0.081 0.000 2.375 60 L HA 0.763 5.100 4.340 -0.004 0.000 0.268 60 L C -0.261 176.608 176.870 -0.003 0.000 1.058 60 L CA -0.489 54.252 54.840 -0.165 0.000 0.803 60 L CB 1.637 43.403 42.059 -0.489 0.000 1.212 60 L HN 0.783 nan 8.230 nan 0.000 0.451 61 D N -1.819 118.637 120.400 0.092 0.000 2.636 61 D HA 0.170 4.807 4.640 -0.004 0.000 0.275 61 D C -0.021 176.323 176.300 0.072 0.000 1.130 61 D CA -0.624 53.425 54.000 0.083 0.000 1.031 61 D CB 0.635 41.503 40.800 0.113 0.000 1.451 61 D HN 0.265 nan 8.370 nan 0.000 0.505 62 D N -1.197 119.183 120.400 -0.033 0.000 2.221 62 D HA -0.142 4.495 4.640 -0.004 0.000 0.204 62 D C 1.564 177.854 176.300 -0.017 0.000 0.982 62 D CA 1.097 55.066 54.000 -0.052 0.000 0.857 62 D CB -0.101 40.629 40.800 -0.118 0.000 0.934 62 D HN 0.391 nan 8.370 nan 0.000 0.475 63 H N -0.803 118.333 119.070 0.111 0.000 2.353 63 H HA -0.144 4.409 4.556 -0.004 0.000 0.300 63 H C 1.977 177.345 175.328 0.067 0.000 1.090 63 H CA 0.997 57.103 56.048 0.096 0.000 1.327 63 H CB -0.676 29.173 29.762 0.145 0.000 1.383 63 H HN 0.340 nan 8.280 nan 0.000 0.508 64 Y N 1.987 122.311 120.300 0.041 0.000 2.133 64 Y HA -0.198 4.350 4.550 -0.004 0.000 0.287 64 Y C 2.706 178.554 175.900 -0.088 0.000 1.134 64 Y CA 1.477 59.483 58.100 -0.155 0.000 1.133 64 Y CB -0.026 38.221 38.460 -0.354 0.000 0.987 64 Y HN -0.055 nan 8.280 nan 0.000 0.502 65 R N 0.203 120.832 120.500 0.216 0.000 2.105 65 R HA -0.178 4.160 4.340 -0.004 0.000 0.239 65 R C 1.738 178.040 176.300 0.003 0.000 1.135 65 R CA 1.634 57.799 56.100 0.109 0.000 0.967 65 R CB -0.390 29.969 30.300 0.099 0.000 0.861 65 R HN 0.413 nan 8.270 nan 0.000 0.442 66 D N 0.057 120.466 120.400 0.015 0.000 2.097 66 D HA -0.112 4.526 4.640 -0.004 0.000 0.195 66 D C 1.985 178.269 176.300 -0.026 0.000 0.989 66 D CA 1.049 55.052 54.000 0.005 0.000 0.827 66 D CB -0.227 40.596 40.800 0.038 0.000 0.966 66 D HN -0.007 nan 8.370 nan 0.000 0.456 67 V N 1.061 120.938 119.914 -0.061 0.000 2.343 67 V HA -0.200 3.917 4.120 -0.004 0.000 0.247 67 V C 2.444 178.466 176.094 -0.120 0.000 1.051 67 V CA 1.008 63.252 62.300 -0.093 0.000 1.036 67 V CB -0.430 31.299 31.823 -0.158 0.000 0.654 67 V HN 0.139 nan 8.190 nan 0.000 0.451 68 L N 0.117 121.211 121.223 -0.215 0.000 2.083 68 L HA -0.142 4.195 4.340 -0.004 0.000 0.209 68 L C 2.357 179.172 176.870 -0.093 0.000 1.083 68 L CA 1.926 56.646 54.840 -0.201 0.000 0.752 68 L CB -0.695 41.195 42.059 -0.281 0.000 0.899 68 L HN 0.202 nan 8.230 nan 0.000 0.433 69 K N -0.306 120.057 120.400 -0.061 0.000 2.097 69 K HA -0.103 4.214 4.320 -0.004 0.000 0.205 69 K C 0.813 177.399 176.600 -0.023 0.000 1.050 69 K CA 0.817 57.085 56.287 -0.031 0.000 0.938 69 K CB -0.146 32.345 32.500 -0.016 0.000 0.718 69 K HN 0.516 nan 8.250 nan 0.000 0.442 73 A N 2.288 125.097 122.820 -0.019 0.000 1.902 73 A HA -0.148 4.170 4.320 -0.004 0.000 0.217 73 A C 1.877 179.450 177.584 -0.018 0.000 1.181 73 A CA 1.651 53.680 52.037 -0.014 0.000 0.623 73 A CB -0.296 18.698 19.000 -0.009 0.000 0.818 73 A HN 0.196 nan 8.150 nan 0.000 0.443 74 K N -0.426 119.960 120.400 -0.024 0.000 2.103 74 K HA 0.066 4.384 4.320 -0.004 0.000 0.204 74 K C 2.269 178.845 176.600 -0.040 0.000 1.052 74 K CA 0.873 57.140 56.287 -0.034 0.000 0.945 74 K CB -0.273 32.200 32.500 -0.045 0.000 0.722 74 K HN 0.416 nan 8.250 nan 0.000 0.443 75 A N 1.204 124.001 122.820 -0.039 0.000 1.978 75 A HA -0.147 4.171 4.320 -0.004 0.000 0.220 75 A C 2.051 179.624 177.584 -0.019 0.000 1.170 75 A CA 1.726 53.744 52.037 -0.032 0.000 0.636 75 A CB -0.461 18.523 19.000 -0.027 0.000 0.810 75 A HN 0.166 nan 8.150 nan 0.000 0.448 76 S N -0.336 115.354 115.700 -0.016 0.000 2.507 76 S HA -0.083 4.385 4.470 -0.004 0.000 0.235 76 S C 1.802 176.394 174.600 -0.012 0.000 0.988 76 S CA 1.471 59.665 58.200 -0.010 0.000 0.944 76 S CB -0.459 62.736 63.200 -0.008 0.000 0.762 76 S HN 0.901 nan 8.310 nan 0.000 0.526 77 T N -1.039 113.504 114.554 -0.019 0.000 3.107 77 T HA 0.235 4.582 4.350 -0.004 0.000 0.249 77 T C 0.412 175.097 174.700 -0.025 0.000 1.096 77 T CA -0.174 61.914 62.100 -0.021 0.000 1.012 77 T CB -0.208 68.644 68.868 -0.026 0.000 0.977 77 T HN 0.019 nan 8.240 nan 0.000 0.527 78 V N 1.799 121.697 119.914 -0.026 0.000 2.465 78 V HA 0.455 4.572 4.120 -0.004 0.000 0.279 78 V C 0.027 176.110 176.094 -0.019 0.000 1.045 78 V CA -0.932 61.350 62.300 -0.030 0.000 0.938 78 V CB 1.370 33.171 31.823 -0.037 0.000 0.986 78 V HN 0.367 nan 8.190 nan 0.000 0.467 79 K N 3.253 123.640 120.400 -0.022 0.000 2.292 79 K HA 0.808 5.126 4.320 -0.004 0.000 0.257 79 K C -0.731 175.858 176.600 -0.018 0.000 0.940 79 K CA -0.384 55.894 56.287 -0.014 0.000 0.811 79 K CB 1.716 34.209 32.500 -0.012 0.000 1.120 79 K HN 0.864 nan 8.250 nan 0.000 0.428 80 A N 3.390 126.203 122.820 -0.011 0.000 2.515 80 A HA 0.601 4.919 4.320 -0.004 0.000 0.296 80 A C -1.545 176.037 177.584 -0.003 0.000 1.094 80 A CA -0.946 51.082 52.037 -0.015 0.000 0.718 80 A CB 1.272 20.256 19.000 -0.025 0.000 1.307 80 A HN 0.831 nan 8.150 nan 0.000 0.408 81 K N 0.945 121.344 120.400 -0.002 0.000 2.295 81 K HA 0.803 5.120 4.320 -0.004 0.000 0.239 81 K C -1.292 175.309 176.600 0.002 0.000 0.991 81 K CA -0.732 55.556 56.287 0.001 0.000 0.845 81 K CB 1.435 33.931 32.500 -0.006 0.000 1.197 81 K HN 0.506 nan 8.250 nan 0.000 0.441 82 L N 2.230 123.450 121.223 -0.006 0.000 2.380 82 L HA 0.181 4.518 4.340 -0.004 0.000 0.273 82 L C -0.424 176.396 176.870 -0.084 0.000 1.138 82 L CA -0.937 53.881 54.840 -0.036 0.000 0.832 82 L CB 0.577 42.610 42.059 -0.043 0.000 1.124 82 L HN 0.506 nan 8.230 nan 0.000 0.454 83 L N 2.420 123.569 121.223 -0.123 0.000 2.375 83 L HA 0.276 4.614 4.340 -0.004 0.000 0.271 83 L C 0.569 177.288 176.870 -0.251 0.000 1.107 83 L CA 0.343 55.091 54.840 -0.154 0.000 0.806 83 L CB 1.614 43.581 42.059 -0.153 0.000 1.146 83 L HN 0.707 nan 8.230 nan 0.000 0.447 84 S N 1.060 116.628 115.700 -0.219 0.000 2.624 84 S HA 0.247 4.714 4.470 -0.004 0.000 0.263 84 S C 1.258 175.674 174.600 -0.307 0.000 1.287 84 S CA -0.685 57.363 58.200 -0.254 0.000 0.990 84 S CB 0.831 63.931 63.200 -0.166 0.000 0.950 84 S HN 0.315 nan 8.310 nan 0.000 0.561 85 V N 1.569 121.269 119.914 -0.356 0.000 2.332 85 V HA -0.170 3.947 4.120 -0.004 0.000 0.248 85 V C 2.636 178.580 176.094 -0.251 0.000 1.055 85 V CA 2.428 64.499 62.300 -0.382 0.000 1.038 85 V CB -1.348 30.145 31.823 -0.551 0.000 0.651 85 V HN 0.879 nan 8.190 nan 0.000 0.450 86 E N 0.014 120.100 120.200 -0.189 0.000 2.077 86 E HA -0.210 4.138 4.350 -0.004 0.000 0.193 86 E C 2.197 178.707 176.600 -0.150 0.000 0.989 86 E CA 1.429 57.744 56.400 -0.142 0.000 0.800 86 E CB -0.230 29.408 29.700 -0.102 0.000 0.746 86 E HN 0.677 nan 8.360 nan 0.000 0.452 87 E N 0.170 120.270 120.200 -0.166 0.000 2.072 87 E HA -0.137 4.210 4.350 -0.004 0.000 0.191 87 E C 2.063 178.529 176.600 -0.225 0.000 0.985 87 E CA 0.928 57.220 56.400 -0.181 0.000 0.801 87 E CB -0.155 29.441 29.700 -0.174 0.000 0.750 87 E HN 0.280 nan 8.360 nan 0.000 0.452 88 A N 0.698 123.381 122.820 -0.229 0.000 1.933 88 A HA -0.189 4.129 4.320 -0.004 0.000 0.218 88 A C 2.389 179.864 177.584 -0.181 0.000 1.175 88 A CA 1.096 52.997 52.037 -0.227 0.000 0.628 88 A CB -0.827 18.050 19.000 -0.204 0.000 0.814 88 A HN 0.354 nan 8.150 nan 0.000 0.444 89 C N -0.344 118.861 119.300 -0.158 0.000 2.432 89 C HA -0.061 4.396 4.460 -0.004 0.000 0.277 89 C C 2.635 177.552 174.990 -0.121 0.000 1.249 89 C CA 1.208 60.154 59.018 -0.119 0.000 1.725 89 C CB -0.716 26.956 27.740 -0.113 0.000 2.028 89 C HN 0.494 nan 8.230 nan 0.000 0.477 90 K N 0.793 121.110 120.400 -0.138 0.000 2.280 90 K HA 0.044 4.361 4.320 -0.004 0.000 0.202 90 K C 1.412 177.918 176.600 -0.158 0.000 1.047 90 K CA 0.969 57.177 56.287 -0.133 0.000 0.942 90 K CB -0.381 32.042 32.500 -0.128 0.000 0.739 90 K HN 0.551 nan 8.250 nan 0.000 0.457 91 L N 1.006 122.105 121.223 -0.207 0.000 2.628 91 L HA 0.062 4.399 4.340 -0.004 0.000 0.229 91 L C 0.223 176.987 176.870 -0.177 0.000 1.137 91 L CA -0.064 54.629 54.840 -0.246 0.000 0.909 91 L CB 0.005 41.786 42.059 -0.462 0.000 1.137 91 L HN -0.130 nan 8.230 nan 0.000 0.470 92 T N 2.744 117.219 114.554 -0.132 0.000 2.814 92 T HA 0.196 4.543 4.350 -0.004 0.000 0.297 92 T C -2.167 172.476 174.700 -0.096 0.000 0.956 92 T CA -0.989 61.059 62.100 -0.087 0.000 1.123 92 T CB 0.798 69.635 68.868 -0.051 0.000 0.902 92 T HN -0.027 nan 8.240 nan 0.000 0.528 93 P HA 0.093 nan 4.420 nan 0.000 0.265 93 P C -1.691 175.512 177.300 -0.161 0.000 1.193 93 P CA -1.376 61.651 63.100 -0.121 0.000 0.765 93 P CB 0.329 31.977 31.700 -0.085 0.000 0.823 94 P HA -0.181 nan 4.420 nan 0.000 0.217 94 P C 0.511 177.555 177.300 -0.427 0.000 1.148 94 P CA 1.778 64.634 63.100 -0.407 0.000 0.828 94 P CB -0.038 31.297 31.700 -0.609 0.000 0.783 95 H N -0.401 118.645 119.070 -0.040 0.000 2.503 95 H HA 0.259 4.813 4.556 -0.004 0.000 0.296 95 H C 0.723 176.018 175.328 -0.056 0.000 1.097 95 H CA -0.288 55.736 56.048 -0.040 0.000 1.055 95 H CB -0.279 29.459 29.762 -0.041 0.000 1.580 95 H HN 0.203 nan 8.280 nan 0.000 0.546 96 S N 0.167 115.866 115.700 -0.001 0.000 2.617 96 S HA 0.524 4.991 4.470 -0.004 0.000 0.269 96 S C 0.784 175.360 174.600 -0.040 0.000 1.292 96 S CA -0.725 57.448 58.200 -0.045 0.000 1.010 96 S CB 1.862 65.030 63.200 -0.054 0.000 0.944 96 S HN 0.391 nan 8.310 nan 0.000 0.536 97 A N 2.327 125.088 122.820 -0.098 0.000 2.567 97 A HA 0.241 4.559 4.320 -0.004 0.000 0.240 97 A C 0.869 178.451 177.584 -0.003 0.000 1.053 97 A CA -0.376 51.635 52.037 -0.045 0.000 0.755 97 A CB -0.449 18.521 19.000 -0.051 0.000 0.978 97 A HN 0.899 nan 8.150 nan 0.000 0.507 98 K N 2.157 122.552 120.400 -0.009 0.000 2.286 98 K HA 0.297 4.614 4.320 -0.004 0.000 0.256 98 K C 0.361 176.897 176.600 -0.107 0.000 0.999 98 K CA 0.135 56.388 56.287 -0.056 0.000 0.908 98 K CB 0.340 32.807 32.500 -0.056 0.000 0.981 98 K HN 0.476 nan 8.250 nan 0.000 0.500 99 S N 0.138 115.663 115.700 -0.291 0.000 2.601 99 S HA 0.086 4.553 4.470 -0.004 0.000 0.271 99 S C 0.688 175.082 174.600 -0.343 0.000 1.305 99 S CA -0.724 57.259 58.200 -0.361 0.000 1.022 99 S CB 0.779 63.445 63.200 -0.890 0.000 0.940 99 S HN 0.621 nan 8.310 nan 0.000 0.525 100 K N 2.835 123.016 120.400 -0.366 0.000 2.439 100 K HA 0.044 4.361 4.320 -0.004 0.000 0.197 100 K C 0.260 176.441 176.600 -0.698 0.000 1.041 100 K CA 0.819 56.789 56.287 -0.527 0.000 0.970 100 K CB -0.356 31.746 32.500 -0.664 0.000 0.773 100 K HN 0.684 nan 8.250 nan 0.000 0.479 101 F N 0.509 120.274 119.950 -0.309 0.000 2.701 101 F HA 0.222 4.747 4.527 -0.004 0.000 0.295 101 F C 1.237 176.927 175.800 -0.182 0.000 1.165 101 F CA 0.014 57.841 58.000 -0.288 0.000 1.399 101 F CB -0.013 38.666 39.000 -0.536 0.000 0.996 101 F HN 0.134 nan 8.300 nan 0.000 0.513 102 G N 0.244 108.984 108.800 -0.100 0.000 2.132 102 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.234 102 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.234 102 G C -0.302 174.671 174.900 0.121 0.000 0.989 102 G CA 0.161 45.274 45.100 0.022 0.000 0.676 102 G HN 0.559 nan 8.290 nan 0.000 0.522 103 Y N -2.532 117.775 120.300 0.013 0.000 2.638 103 Y HA 0.778 5.326 4.550 -0.004 0.000 0.335 103 Y C 0.340 176.257 175.900 0.027 0.000 1.155 103 Y CA -1.102 57.011 58.100 0.022 0.000 1.046 103 Y CB 0.644 39.123 38.460 0.031 0.000 1.303 103 Y HN 0.687 nan 8.280 nan 0.000 0.460 104 G N -0.214 108.691 108.800 0.177 0.000 3.042 104 G HA2 0.537 4.495 3.960 -0.004 0.000 0.278 104 G HA3 0.537 4.495 3.960 -0.004 0.000 0.278 104 G C 0.241 175.236 174.900 0.160 0.000 1.371 104 G CA -0.782 44.371 45.100 0.089 0.000 1.009 104 G HN 1.201 nan 8.290 nan 0.000 0.523 105 A N -0.444 122.426 122.820 0.083 0.000 1.948 105 A HA -0.082 4.235 4.320 -0.004 0.000 0.220 105 A C 2.101 179.705 177.584 0.034 0.000 1.177 105 A CA 2.322 54.392 52.037 0.055 0.000 0.636 105 A CB -0.428 18.572 19.000 0.000 0.000 0.815 105 A HN 0.594 nan 8.150 nan 0.000 0.449 106 K N -0.612 119.808 120.400 0.034 0.000 2.103 106 K HA -0.156 4.161 4.320 -0.004 0.000 0.204 106 K C 1.135 177.753 176.600 0.030 0.000 1.052 106 K CA 1.443 57.740 56.287 0.017 0.000 0.945 106 K CB -0.153 32.361 32.500 0.022 0.000 0.722 106 K HN 0.417 nan 8.250 nan 0.000 0.443 107 D N 0.359 120.801 120.400 0.071 0.000 2.144 107 D HA -0.127 4.510 4.640 -0.004 0.000 0.200 107 D C 1.966 178.279 176.300 0.022 0.000 0.978 107 D CA 0.889 54.927 54.000 0.063 0.000 0.833 107 D CB -0.028 40.851 40.800 0.131 0.000 0.961 107 D HN 0.042 nan 8.370 nan 0.000 0.470 108 V N 1.164 121.112 119.914 0.056 0.000 2.261 108 V HA -0.237 3.880 4.120 -0.004 0.000 0.246 108 V C 2.613 178.688 176.094 -0.032 0.000 1.047 108 V CA 1.714 64.017 62.300 0.006 0.000 1.015 108 V CB -0.457 31.406 31.823 0.067 0.000 0.642 108 V HN 0.093 nan 8.190 nan 0.000 0.446 109 R N 0.610 121.093 120.500 -0.027 0.000 2.127 109 R HA -0.148 4.190 4.340 -0.004 0.000 0.238 109 R C 1.628 177.900 176.300 -0.047 0.000 1.134 109 R CA 2.124 58.194 56.100 -0.050 0.000 0.975 109 R CB -0.356 29.910 30.300 -0.057 0.000 0.865 109 R HN 0.667 nan 8.270 nan 0.000 0.447 110 N N 0.554 119.234 118.700 -0.033 0.000 2.314 110 N HA 0.121 4.858 4.740 -0.004 0.000 0.200 110 N C -0.531 174.958 175.510 -0.036 0.000 1.135 110 N CA 0.066 53.098 53.050 -0.030 0.000 0.835 110 N CB 0.334 38.811 38.487 -0.016 0.000 0.989 110 N HN 0.106 nan 8.380 nan 0.000 0.478 111 L N 1.184 122.377 121.223 -0.049 0.000 3.660 111 L HA -0.228 4.109 4.340 -0.004 0.000 0.440 111 L C 0.339 177.178 176.870 -0.052 0.000 1.262 111 L CA -0.157 54.648 54.840 -0.058 0.000 0.837 111 L CB -2.213 39.815 42.059 -0.052 0.000 1.689 111 L HN 0.236 nan 8.230 nan 0.000 0.890 112 S N -0.390 115.276 115.700 -0.056 0.000 2.549 112 S HA 0.255 4.722 4.470 -0.004 0.000 0.283 112 S C 1.556 176.117 174.600 -0.064 0.000 1.320 112 S CA 0.000 58.172 58.200 -0.048 0.000 1.058 112 S CB 1.676 64.854 63.200 -0.036 0.000 0.882 112 S HN 0.504 nan 8.310 nan 0.000 0.498 113 S N 4.068 119.746 115.700 -0.037 0.000 2.400 113 S HA -0.208 4.259 4.470 -0.004 0.000 0.232 113 S C 1.716 176.291 174.600 -0.043 0.000 1.025 113 S CA 1.322 59.505 58.200 -0.029 0.000 0.993 113 S CB -0.558 62.635 63.200 -0.012 0.000 0.808 113 S HN 0.873 nan 8.310 nan 0.000 0.478 114 K N 1.753 122.123 120.400 -0.051 0.000 2.002 114 K HA 0.006 4.323 4.320 -0.004 0.000 0.209 114 K C 2.403 178.862 176.600 -0.235 0.000 1.048 114 K CA 1.163 57.416 56.287 -0.057 0.000 0.930 114 K CB -0.646 31.860 32.500 0.010 0.000 0.714 114 K HN 0.414 nan 8.250 nan 0.000 0.438 115 A N 0.598 123.149 122.820 -0.448 0.000 1.858 115 A HA -0.116 4.201 4.320 -0.004 0.000 0.216 115 A C 2.268 179.588 177.584 -0.439 0.000 1.190 115 A CA 1.739 53.208 52.037 -0.947 0.000 0.617 115 A CB -0.815 17.779 19.000 -0.676 0.000 0.827 115 A HN 0.176 nan 8.150 nan 0.000 0.443 116 V N 1.067 120.850 119.914 -0.219 0.000 2.287 116 V HA -0.291 3.826 4.120 -0.004 0.000 0.248 116 V C 2.366 178.478 176.094 0.029 0.000 1.053 116 V CA 2.264 64.505 62.300 -0.097 0.000 1.027 116 V CB -1.034 30.771 31.823 -0.029 0.000 0.646 116 V HN 0.551 nan 8.190 nan 0.000 0.447 117 N N -0.772 117.951 118.700 0.039 0.000 2.120 117 N HA -0.180 4.557 4.740 -0.004 0.000 0.188 117 N C 1.881 177.439 175.510 0.079 0.000 1.024 117 N CA 1.550 54.653 53.050 0.088 0.000 0.852 117 N CB -0.553 37.962 38.487 0.047 0.000 1.003 117 N HN 0.651 nan 8.380 nan 0.000 0.424 118 H N 0.690 119.730 119.070 -0.049 0.000 2.357 118 H HA 0.034 4.588 4.556 -0.004 0.000 0.301 118 H C 2.039 177.360 175.328 -0.011 0.000 1.082 118 H CA 1.044 57.077 56.048 -0.025 0.000 1.342 118 H CB 0.035 29.821 29.762 0.041 0.000 1.389 118 H HN 0.142 nan 8.280 nan 0.000 0.511 119 I N 0.351 120.870 120.570 -0.086 0.000 2.226 119 I HA -0.289 3.879 4.170 -0.004 0.000 0.245 119 I C 2.622 178.680 176.117 -0.099 0.000 1.100 119 I CA 0.983 62.217 61.300 -0.110 0.000 1.374 119 I CB -0.486 37.444 38.000 -0.117 0.000 1.057 119 I HN 0.343 nan 8.210 nan 0.000 0.413 120 H N 0.492 119.531 119.070 -0.051 0.000 2.387 120 H HA -0.145 4.409 4.556 -0.004 0.000 0.299 120 H C 2.620 177.956 175.328 0.013 0.000 1.099 120 H CA 1.998 58.050 56.048 0.007 0.000 1.315 120 H CB -0.170 29.582 29.762 -0.017 0.000 1.380 120 H HN 0.421 nan 8.280 nan 0.000 0.513 121 S N 0.181 115.897 115.700 0.027 0.000 2.383 121 S HA -0.075 4.392 4.470 -0.004 0.000 0.227 121 S C 2.366 176.889 174.600 -0.127 0.000 1.026 121 S CA 1.121 59.282 58.200 -0.065 0.000 0.981 121 S CB -0.774 62.347 63.200 -0.132 0.000 0.818 121 S HN 0.095 nan 8.310 nan 0.000 0.472 122 V N 0.835 120.618 119.914 -0.219 0.000 2.427 122 V HA -0.102 4.015 4.120 -0.004 0.000 0.248 122 V C 2.220 178.295 176.094 -0.031 0.000 1.051 122 V CA 1.690 63.885 62.300 -0.174 0.000 1.048 122 V CB -1.028 30.681 31.823 -0.189 0.000 0.666 122 V HN 0.708 nan 8.190 nan 0.000 0.456 123 W N 1.487 122.714 121.300 -0.123 0.000 2.355 123 W HA -0.242 4.415 4.660 -0.004 0.000 0.309 123 W C 2.508 178.993 176.519 -0.056 0.000 1.206 123 W CA 2.303 59.601 57.345 -0.079 0.000 1.284 123 W CB -0.094 29.322 29.460 -0.075 0.000 1.145 123 W HN 0.245 nan 8.180 nan 0.000 0.502 124 K N 0.649 121.051 120.400 0.003 0.000 2.097 124 K HA -0.267 4.051 4.320 -0.004 0.000 0.206 124 K C 1.729 178.235 176.600 -0.157 0.000 1.049 124 K CA 2.239 58.479 56.287 -0.078 0.000 0.933 124 K CB -0.607 31.903 32.500 0.016 0.000 0.717 124 K HN 0.025 nan 8.250 nan 0.000 0.442 125 D N 0.297 120.616 120.400 -0.136 0.000 2.144 125 D HA -0.143 4.495 4.640 -0.004 0.000 0.199 125 D C 1.952 178.141 176.300 -0.185 0.000 0.984 125 D CA 0.931 54.849 54.000 -0.136 0.000 0.834 125 D CB 0.060 40.791 40.800 -0.115 0.000 0.955 125 D HN 0.231 nan 8.370 nan 0.000 0.465 126 L N -0.093 120.972 121.223 -0.262 0.000 2.083 126 L HA -0.129 4.209 4.340 -0.004 0.000 0.209 126 L C 2.388 179.046 176.870 -0.353 0.000 1.083 126 L CA 0.678 55.327 54.840 -0.318 0.000 0.752 126 L CB -0.281 41.512 42.059 -0.443 0.000 0.899 126 L HN 0.241 nan 8.230 nan 0.000 0.433 127 L N -0.907 120.058 121.223 -0.430 0.000 2.179 127 L HA -0.130 4.207 4.340 -0.004 0.000 0.208 127 L C 2.168 178.918 176.870 -0.199 0.000 1.096 127 L CA 1.060 55.693 54.840 -0.344 0.000 0.779 127 L CB -0.318 41.520 42.059 -0.367 0.000 0.922 127 L HN 0.299 nan 8.230 nan 0.000 0.443 128 E N -1.112 118.988 120.200 -0.167 0.000 2.400 128 E HA -0.024 4.323 4.350 -0.004 0.000 0.195 128 E C 0.109 176.654 176.600 -0.092 0.000 1.012 128 E CA 0.089 56.424 56.400 -0.108 0.000 0.875 128 E CB 0.395 30.043 29.700 -0.086 0.000 0.859 128 E HN 0.185 nan 8.360 nan 0.000 0.498 129 D N 0.690 121.026 120.400 -0.107 0.000 2.549 129 D HA 0.063 4.700 4.640 -0.004 0.000 0.251 129 D C -0.107 176.135 176.300 -0.097 0.000 1.153 129 D CA -0.289 53.660 54.000 -0.085 0.000 0.861 129 D CB 1.514 42.269 40.800 -0.075 0.000 1.207 129 D HN -0.047 nan 8.370 nan 0.000 0.543 130 T N 0.267 114.774 114.554 -0.079 0.000 3.182 130 T HA 0.260 4.608 4.350 -0.004 0.000 0.277 130 T C 0.918 175.581 174.700 -0.061 0.000 1.013 130 T CA -0.146 61.905 62.100 -0.081 0.000 0.900 130 T CB 0.272 69.095 68.868 -0.075 0.000 1.098 130 T HN 0.141 nan 8.240 nan 0.000 0.543 131 V N -0.086 119.797 119.914 -0.050 0.000 3.165 131 V HA 0.188 4.305 4.120 -0.004 0.000 0.231 131 V C 0.923 177.003 176.094 -0.023 0.000 1.365 131 V CA 0.155 62.435 62.300 -0.033 0.000 1.286 131 V CB 0.130 31.938 31.823 -0.025 0.000 1.081 131 V HN 0.436 nan 8.190 nan 0.000 0.477 132 T N 4.396 118.936 114.554 -0.024 0.000 2.792 132 T HA 0.134 4.481 4.350 -0.004 0.000 0.286 132 T C -2.412 172.283 174.700 -0.009 0.000 0.970 132 T CA -0.229 61.865 62.100 -0.010 0.000 1.187 132 T CB 0.478 69.339 68.868 -0.011 0.000 0.915 132 T HN 0.177 nan 8.240 nan 0.000 0.529 133 P HA 0.144 nan 4.420 nan 0.000 0.264 133 P C -0.124 177.173 177.300 -0.006 0.000 1.193 133 P CA -0.049 63.056 63.100 0.008 0.000 0.763 133 P CB 0.332 32.069 31.700 0.062 0.000 0.810 134 I N 2.330 122.883 120.570 -0.028 0.000 2.472 134 I HA 0.149 4.317 4.170 -0.004 0.000 0.290 134 I C 0.943 177.051 176.117 -0.016 0.000 1.016 134 I CA -0.441 60.851 61.300 -0.014 0.000 1.348 134 I CB 0.756 38.742 38.000 -0.023 0.000 1.417 134 I HN 0.315 nan 8.210 nan 0.000 0.521 135 D N 4.015 124.421 120.400 0.010 0.000 2.399 135 D HA 0.215 4.853 4.640 -0.004 0.000 0.241 135 D C -0.403 175.878 176.300 -0.032 0.000 1.133 135 D CA 0.338 54.334 54.000 -0.007 0.000 0.890 135 D CB 0.783 41.594 40.800 0.019 0.000 1.201 135 D HN 0.649 nan 8.370 nan 0.000 0.432 136 T N -0.722 113.783 114.554 -0.082 0.000 2.883 136 T HA 0.591 4.939 4.350 -0.004 0.000 0.301 136 T C -0.436 174.123 174.700 -0.236 0.000 1.158 136 T CA -0.984 61.029 62.100 -0.145 0.000 1.007 136 T CB 1.561 70.367 68.868 -0.103 0.000 1.186 136 T HN 0.215 nan 8.240 nan 0.000 0.499 137 T N 2.135 116.395 114.554 -0.490 0.000 2.859 137 T HA 0.683 5.031 4.350 -0.004 0.000 0.281 137 T C -0.189 174.244 174.700 -0.445 0.000 1.005 137 T CA -0.625 61.158 62.100 -0.529 0.000 1.025 137 T CB 1.106 69.477 68.868 -0.828 0.000 0.977 137 T HN 0.758 nan 8.240 nan 0.000 0.458 141 K N 0.729 121.175 120.400 0.076 0.000 2.118 141 K HA 0.440 4.757 4.320 -0.004 0.000 0.264 141 K C -0.506 176.117 176.600 0.038 0.000 1.000 141 K CA -0.340 55.982 56.287 0.059 0.000 0.929 141 K CB 0.508 33.050 32.500 0.070 0.000 1.021 141 K HN 0.720 nan 8.250 nan 0.000 0.463 142 N N 2.960 121.657 118.700 -0.005 0.000 2.621 142 N HA 0.133 4.871 4.740 -0.004 0.000 0.237 142 N C -1.524 173.893 175.510 -0.156 0.000 0.997 142 N CA -0.444 52.577 53.050 -0.049 0.000 0.918 142 N CB 1.159 39.622 38.487 -0.041 0.000 1.122 142 N HN 0.445 nan 8.380 nan 0.000 0.510 143 E N 0.803 120.892 120.200 -0.184 0.000 2.277 143 E HA 0.444 4.791 4.350 -0.004 0.000 0.266 143 E C -0.782 175.379 176.600 -0.733 0.000 0.901 143 E CA -1.015 55.129 56.400 -0.427 0.000 0.782 143 E CB 2.545 32.042 29.700 -0.338 0.000 1.228 143 E HN 0.049 nan 8.360 nan 0.000 0.424 144 V N 2.898 122.200 119.914 -1.021 0.000 2.439 144 V HA 0.459 4.576 4.120 -0.004 0.000 0.282 144 V C -0.709 174.652 176.094 -1.221 0.000 1.039 144 V CA -0.161 61.513 62.300 -1.044 0.000 0.913 144 V CB -0.040 31.231 31.823 -0.921 0.000 0.983 144 V HN 0.530 nan 8.190 nan 0.000 0.460 145 F N 2.210 121.785 119.950 -0.626 0.000 2.726 145 F HA 0.614 5.138 4.527 -0.005 0.000 0.324 145 F C -0.016 175.576 175.800 -0.346 0.000 1.140 145 F CA -0.736 56.988 58.000 -0.460 0.000 0.964 145 F CB 1.422 40.147 39.000 -0.457 0.000 1.399 145 F HN 0.526 nan 8.300 nan 0.000 0.491 146 C N 1.767 121.158 119.300 0.153 0.000 2.355 146 C HA 0.769 5.227 4.460 -0.004 0.000 0.332 146 C C 0.059 175.251 174.990 0.336 0.000 1.255 146 C CA -0.637 58.504 59.018 0.204 0.000 1.792 146 C CB 0.633 28.449 27.740 0.127 0.000 2.300 146 C HN 0.713 nan 8.230 nan 0.000 0.515 147 V N 6.176 126.316 119.914 0.376 0.000 2.901 147 V HA 0.183 4.300 4.120 -0.004 0.000 0.307 147 V C 0.098 176.273 176.094 0.135 0.000 1.084 147 V CA 0.910 63.368 62.300 0.262 0.000 1.184 147 V CB 1.048 32.942 31.823 0.118 0.000 0.941 147 V HN 0.966 nan 8.190 nan 0.000 0.493 148 Q N 7.455 127.299 119.800 0.074 0.000 2.607 148 Q HA 0.329 4.666 4.340 -0.004 0.000 0.247 148 Q C -1.741 174.261 176.000 0.002 0.000 1.033 148 Q CA -1.637 54.185 55.803 0.031 0.000 0.769 148 Q CB 1.484 30.232 28.738 0.015 0.000 1.169 148 Q HN 0.664 nan 8.270 nan 0.000 0.508 149 P HA -0.212 nan 4.420 nan 0.000 0.219 149 P C 0.125 177.416 177.300 -0.016 0.000 1.146 149 P CA 1.189 64.281 63.100 -0.013 0.000 0.808 149 P CB 0.398 32.092 31.700 -0.010 0.000 0.779 150 E N 0.455 120.648 120.200 -0.011 0.000 2.461 150 E HA -0.054 4.293 4.350 -0.004 0.000 0.196 150 E C 0.929 177.518 176.600 -0.017 0.000 1.129 150 E CA 0.342 56.734 56.400 -0.013 0.000 0.902 150 E CB -0.206 29.488 29.700 -0.010 0.000 0.963 150 E HN 0.554 nan 8.360 nan 0.000 0.503 151 K N -3.885 116.502 120.400 -0.022 0.000 2.236 151 K HA 0.160 4.477 4.320 -0.004 0.000 0.282 151 K C 1.148 177.727 176.600 -0.035 0.000 0.612 151 K CA -0.368 55.904 56.287 -0.026 0.000 0.506 151 K CB -0.561 31.923 32.500 -0.026 0.000 1.366 151 K HN -0.101 nan 8.250 nan 0.000 0.416 152 G N 0.570 109.346 108.800 -0.039 0.000 2.621 152 G HA2 0.109 4.066 3.960 -0.004 0.000 0.215 152 G HA3 0.109 4.066 3.960 -0.004 0.000 0.215 152 G C 1.098 175.955 174.900 -0.071 0.000 1.127 152 G CA 1.746 46.816 45.100 -0.051 0.000 0.747 152 G HN 1.147 nan 8.290 nan 0.000 0.561 153 G N 0.115 108.876 108.800 -0.066 0.000 3.729 153 G HA2 -0.373 3.584 3.960 -0.004 0.000 0.327 153 G HA3 -0.373 3.584 3.960 -0.004 0.000 0.327 153 G C 0.595 175.404 174.900 -0.152 0.000 1.293 153 G CA 0.555 45.599 45.100 -0.094 0.000 1.011 153 G HN 0.729 nan 8.290 nan 0.000 0.673 154 R N 1.297 121.639 120.500 -0.264 0.000 2.368 154 R HA 0.522 4.859 4.340 -0.004 0.000 0.302 154 R C -0.131 176.070 176.300 -0.164 0.000 1.002 154 R CA -0.605 55.215 56.100 -0.468 0.000 0.929 154 R CB 1.344 31.192 30.300 -0.755 0.000 1.073 154 R HN 0.394 nan 8.270 nan 0.000 0.464 155 K N 3.372 123.779 120.400 0.011 0.000 2.185 155 K HA 0.242 4.559 4.320 -0.004 0.000 0.271 155 K C -2.013 174.610 176.600 0.038 0.000 1.013 155 K CA -1.425 54.854 56.287 -0.014 0.000 0.943 155 K CB 0.595 33.005 32.500 -0.150 0.000 0.998 155 K HN 0.343 nan 8.250 nan 0.000 0.468 156 P HA 0.079 nan 4.420 nan 0.000 0.276 156 P C -0.967 176.368 177.300 0.058 0.000 1.244 156 P CA -0.506 62.610 63.100 0.027 0.000 0.801 156 P CB 0.873 32.572 31.700 -0.001 0.000 1.006 157 A N 3.187 126.051 122.820 0.074 0.000 2.531 157 A HA 0.085 4.403 4.320 -0.004 0.000 0.236 157 A C 0.705 178.335 177.584 0.077 0.000 1.062 157 A CA 0.017 52.110 52.037 0.094 0.000 0.760 157 A CB -0.312 18.733 19.000 0.075 0.000 0.995 157 A HN 0.479 nan 8.150 nan 0.000 0.501 158 R N 0.314 120.876 120.500 0.103 0.000 2.637 158 R HA 0.530 4.867 4.340 -0.004 0.000 0.269 158 R C -0.691 175.666 176.300 0.094 0.000 1.089 158 R CA -0.325 55.836 56.100 0.101 0.000 1.177 158 R CB 0.454 30.830 30.300 0.126 0.000 1.091 158 R HN 0.666 nan 8.270 nan 0.000 0.540 159 L N 2.084 123.369 121.223 0.103 0.000 2.334 159 L HA 0.542 4.880 4.340 -0.004 0.000 0.276 159 L C -0.632 176.329 176.870 0.151 0.000 1.014 159 L CA -1.045 53.861 54.840 0.109 0.000 0.815 159 L CB 1.715 43.826 42.059 0.086 0.000 1.268 159 L HN 0.460 nan 8.230 nan 0.000 0.428 160 I N 2.558 123.234 120.570 0.178 0.000 2.465 160 I HA 0.518 4.686 4.170 -0.004 0.000 0.291 160 I C -1.004 175.287 176.117 0.290 0.000 1.014 160 I CA -0.367 61.073 61.300 0.233 0.000 1.093 160 I CB 1.963 40.104 38.000 0.235 0.000 1.267 160 I HN 0.195 nan 8.210 nan 0.000 0.431 161 V N 8.821 128.903 119.914 0.280 0.000 2.444 161 V HA 0.615 4.733 4.120 -0.004 0.000 0.294 161 V C -0.742 175.526 176.094 0.290 0.000 1.022 161 V CA -0.464 61.956 62.300 0.200 0.000 0.850 161 V CB 1.125 33.043 31.823 0.158 0.000 0.992 161 V HN 0.614 nan 8.190 nan 0.000 0.426 162 F N 5.006 125.004 119.950 0.080 0.000 2.619 162 F HA 0.921 5.445 4.527 -0.005 0.000 0.308 162 F C -3.043 172.802 175.800 0.075 0.000 1.097 162 F CA -2.451 55.597 58.000 0.081 0.000 0.953 162 F CB 1.825 40.869 39.000 0.073 0.000 1.287 162 F HN 0.312 nan 8.300 nan 0.000 0.446 163 P HA 0.179 nan 4.420 nan 0.000 0.282 163 P C -1.120 176.333 177.300 0.256 0.000 1.287 163 P CA -0.137 63.055 63.100 0.154 0.000 0.792 163 P CB 1.296 33.089 31.700 0.155 0.000 1.163 164 D N -0.901 119.623 120.400 0.207 0.000 2.382 164 D HA -0.033 4.605 4.640 -0.004 0.000 0.240 164 D C 1.357 177.809 176.300 0.253 0.000 1.146 164 D CA -0.332 53.813 54.000 0.242 0.000 0.897 164 D CB 0.264 41.244 40.800 0.300 0.000 1.197 164 D HN 0.094 nan 8.370 nan 0.000 0.432 165 L N 3.370 124.719 121.223 0.211 0.000 2.089 165 L HA -0.036 4.302 4.340 -0.004 0.000 0.213 165 L C 1.982 179.010 176.870 0.263 0.000 1.079 165 L CA 2.593 57.547 54.840 0.189 0.000 0.758 165 L CB -1.109 41.015 42.059 0.108 0.000 0.891 165 L HN 0.656 nan 8.230 nan 0.000 0.433 166 G N -1.183 107.835 108.800 0.363 0.000 2.446 166 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.217 166 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.217 166 G C 1.553 176.594 174.900 0.235 0.000 1.168 166 G CA 1.090 46.438 45.100 0.413 0.000 0.771 166 G HN 0.348 nan 8.290 nan 0.000 0.551 167 V N 0.800 120.842 119.914 0.212 0.000 2.407 167 V HA -0.175 3.943 4.120 -0.004 0.000 0.248 167 V C 2.950 179.141 176.094 0.161 0.000 1.055 167 V CA 1.936 64.330 62.300 0.156 0.000 1.049 167 V CB -0.445 31.462 31.823 0.140 0.000 0.662 167 V HN 0.338 nan 8.190 nan 0.000 0.455 168 R N -0.459 120.146 120.500 0.174 0.000 2.096 168 R HA -0.110 4.228 4.340 -0.004 0.000 0.235 168 R C 2.184 178.558 176.300 0.123 0.000 1.127 168 R CA 1.375 57.569 56.100 0.155 0.000 0.968 168 R CB -0.515 29.872 30.300 0.145 0.000 0.861 168 R HN 0.432 nan 8.270 nan 0.000 0.440 169 V N 0.161 120.144 119.914 0.115 0.000 2.453 169 V HA -0.238 3.879 4.120 -0.004 0.000 0.247 169 V C 2.381 178.505 176.094 0.049 0.000 1.048 169 V CA 1.347 63.681 62.300 0.056 0.000 1.049 169 V CB -0.344 31.507 31.823 0.047 0.000 0.672 169 V HN 0.430 nan 8.190 nan 0.000 0.457 170 C N -0.073 119.298 119.300 0.119 0.000 2.435 170 C HA -0.099 4.359 4.460 -0.004 0.000 0.279 170 C C 2.621 177.762 174.990 0.250 0.000 1.321 170 C CA 0.626 59.780 59.018 0.226 0.000 1.752 170 C CB -0.941 27.005 27.740 0.344 0.000 1.959 170 C HN 0.615 nan 8.230 nan 0.000 0.500 171 E N 0.738 121.052 120.200 0.189 0.000 2.077 171 E HA -0.110 4.237 4.350 -0.004 0.000 0.193 171 E C 1.044 177.740 176.600 0.160 0.000 0.989 171 E CA 0.725 57.245 56.400 0.199 0.000 0.800 171 E CB 0.028 29.858 29.700 0.216 0.000 0.746 171 E HN 0.652 nan 8.360 nan 0.000 0.452 175 L N -1.084 120.182 121.223 0.071 0.000 2.966 175 L HA 0.285 4.622 4.340 -0.004 0.000 0.262 175 L C 1.682 178.533 176.870 -0.032 0.000 1.165 175 L CA 0.319 55.141 54.840 -0.031 0.000 0.978 175 L CB 0.200 42.209 42.059 -0.083 0.000 1.337 175 L HN 0.501 nan 8.230 nan 0.000 0.563 176 Y N 1.443 121.702 120.300 -0.068 0.000 2.165 176 Y HA -0.331 4.216 4.550 -0.004 0.000 0.286 176 Y C 2.182 178.033 175.900 -0.082 0.000 1.155 176 Y CA 2.220 60.276 58.100 -0.074 0.000 1.164 176 Y CB 0.146 38.565 38.460 -0.068 0.000 0.978 176 Y HN 0.214 nan 8.280 nan 0.000 0.513 177 D N -1.031 119.380 120.400 0.018 0.000 2.269 177 D HA -0.126 4.511 4.640 -0.004 0.000 0.208 177 D C 2.062 178.284 176.300 -0.131 0.000 0.963 177 D CA 0.999 54.969 54.000 -0.050 0.000 0.864 177 D CB -0.006 40.802 40.800 0.014 0.000 0.936 177 D HN 0.278 nan 8.370 nan 0.000 0.505 178 V N 0.108 119.935 119.914 -0.145 0.000 2.302 178 V HA -0.151 3.966 4.120 -0.004 0.000 0.243 178 V C 2.630 178.596 176.094 -0.213 0.000 1.036 178 V CA 1.499 63.699 62.300 -0.167 0.000 1.020 178 V CB -0.321 31.372 31.823 -0.217 0.000 0.657 178 V HN 0.278 nan 8.190 nan 0.000 0.453 179 V N -0.119 119.636 119.914 -0.266 0.000 2.913 179 V HA -0.103 4.014 4.120 -0.004 0.000 0.260 179 V C 2.139 178.071 176.094 -0.269 0.000 1.098 179 V CA 2.005 64.157 62.300 -0.247 0.000 1.121 179 V CB -0.902 30.780 31.823 -0.235 0.000 0.714 179 V HN 0.622 nan 8.190 nan 0.000 0.487 180 S N -1.367 114.128 115.700 -0.343 0.000 2.548 180 S HA 0.097 4.564 4.470 -0.004 0.000 0.215 180 S C 1.397 175.862 174.600 -0.226 0.000 0.976 180 S CA 0.640 58.646 58.200 -0.324 0.000 0.908 180 S CB 0.221 63.125 63.200 -0.493 0.000 0.781 180 S HN 0.627 nan 8.310 nan 0.000 0.519 181 T N 1.196 115.620 114.554 -0.216 0.000 3.105 181 T HA 0.308 4.656 4.350 -0.004 0.000 0.257 181 T C 1.387 175.962 174.700 -0.210 0.000 0.949 181 T CA -0.048 61.941 62.100 -0.185 0.000 0.959 181 T CB -0.151 68.636 68.868 -0.134 0.000 1.205 181 T HN 0.182 nan 8.240 nan 0.000 0.496 182 L N 2.882 123.989 121.223 -0.193 0.000 2.017 182 L HA 0.043 4.380 4.340 -0.004 0.000 0.208 182 L C -1.148 175.558 176.870 -0.274 0.000 1.073 182 L CA 2.303 57.040 54.840 -0.171 0.000 0.745 182 L CB -1.806 40.212 42.059 -0.068 0.000 0.894 182 L HN 0.081 nan 8.230 nan 0.000 0.432 183 P HA -0.226 nan 4.420 nan 0.000 0.215 183 P C 1.567 178.396 177.300 -0.785 0.000 1.157 183 P CA 1.660 64.356 63.100 -0.673 0.000 0.874 183 P CB -0.028 31.017 31.700 -1.092 0.000 0.790 184 Q N -0.072 119.246 119.800 -0.803 0.000 2.096 184 Q HA -0.132 4.206 4.340 -0.004 0.000 0.204 184 Q C 1.884 177.712 176.000 -0.286 0.000 0.982 184 Q CA 1.794 57.318 55.803 -0.465 0.000 0.850 184 Q CB -1.218 27.349 28.738 -0.287 0.000 0.901 184 Q HN -0.006 nan 8.270 nan 0.000 0.422 185 V N -0.389 119.375 119.914 -0.249 0.000 2.307 185 V HA -0.108 4.009 4.120 -0.004 0.000 0.245 185 V C 1.425 177.418 176.094 -0.168 0.000 1.045 185 V CA 1.001 63.200 62.300 -0.169 0.000 1.024 185 V CB -0.276 31.467 31.823 -0.133 0.000 0.651 185 V HN 0.198 nan 8.190 nan 0.000 0.449 189 S N 0.085 115.721 115.700 -0.106 0.000 2.537 189 S HA 0.018 4.485 4.470 -0.004 0.000 0.240 189 S C 1.882 176.284 174.600 -0.330 0.000 0.981 189 S CA 2.037 60.089 58.200 -0.248 0.000 0.948 189 S CB -0.088 62.977 63.200 -0.226 0.000 0.759 189 S HN 0.462 nan 8.310 nan 0.000 0.531 190 S N 0.137 115.789 115.700 -0.081 0.000 2.496 190 S HA 0.141 4.608 4.470 -0.004 0.000 0.224 190 S C 0.235 174.846 174.600 0.019 0.000 0.996 190 S CA -0.257 57.973 58.200 0.049 0.000 0.927 190 S CB -0.401 62.943 63.200 0.241 0.000 0.774 190 S HN 0.702 nan 8.310 nan 0.000 0.524 191 Y N 3.434 123.599 120.300 -0.225 0.000 2.674 191 Y HA 0.396 4.944 4.550 -0.004 0.000 0.354 191 Y C 1.305 177.014 175.900 -0.318 0.000 1.089 191 Y CA -1.366 56.587 58.100 -0.245 0.000 1.444 191 Y CB -0.232 38.074 38.460 -0.258 0.000 1.187 191 Y HN 0.083 nan 8.280 nan 0.000 0.523 192 G N 4.564 113.035 108.800 -0.549 0.000 2.448 192 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.219 192 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.219 192 G C 1.219 175.647 174.900 -0.788 0.000 1.127 192 G CA 0.291 45.059 45.100 -0.554 0.000 0.766 192 G HN 0.705 nan 8.290 nan 0.000 0.552 193 F N 1.219 120.597 119.950 -0.953 0.000 2.641 193 F HA -0.006 4.518 4.527 -0.005 0.000 0.298 193 F C 2.891 178.310 175.800 -0.635 0.000 1.146 193 F CA 1.091 58.635 58.000 -0.759 0.000 1.464 193 F CB 0.092 38.645 39.000 -0.745 0.000 1.101 193 F HN 0.317 nan 8.300 nan 0.000 0.585 194 Q N -0.206 119.228 119.800 -0.610 0.000 2.472 194 Q HA -0.054 4.283 4.340 -0.004 0.000 0.208 194 Q C -0.494 175.245 176.000 -0.436 0.000 0.958 194 Q CA 0.615 56.150 55.803 -0.447 0.000 0.932 194 Q CB -0.317 28.130 28.738 -0.485 0.000 1.007 194 Q HN 0.414 nan 8.270 nan 0.000 0.508 195 Y N 1.651 121.821 120.300 -0.217 0.000 2.361 195 Y HA 0.314 4.861 4.550 -0.004 0.000 0.332 195 Y C 0.628 176.437 175.900 -0.151 0.000 1.101 195 Y CA -1.097 56.904 58.100 -0.165 0.000 1.137 195 Y CB 1.512 39.886 38.460 -0.145 0.000 1.207 195 Y HN 0.076 nan 8.280 nan 0.000 0.463 196 S N 1.909 117.656 115.700 0.079 0.000 2.645 196 S HA 0.266 4.733 4.470 -0.004 0.000 0.266 196 S C -2.091 172.553 174.600 0.073 0.000 1.258 196 S CA -1.198 57.031 58.200 0.048 0.000 0.990 196 S CB 1.391 64.586 63.200 -0.009 0.000 0.967 196 S HN 0.418 nan 8.310 nan 0.000 0.556 197 P HA -0.035 nan 4.420 nan 0.000 0.216 197 P C 1.662 178.993 177.300 0.052 0.000 1.153 197 P CA 1.831 64.967 63.100 0.059 0.000 0.858 197 P CB -0.492 31.244 31.700 0.061 0.000 0.789 198 G N -0.696 108.132 108.800 0.046 0.000 2.422 198 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.218 198 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.218 198 G C 1.472 176.376 174.900 0.006 0.000 1.140 198 G CA 0.426 45.558 45.100 0.053 0.000 0.775 198 G HN 0.323 nan 8.290 nan 0.000 0.545 199 Q N -0.552 119.245 119.800 -0.005 0.000 2.187 199 Q HA 0.074 4.412 4.340 -0.004 0.000 0.199 199 Q C 2.540 178.378 176.000 -0.270 0.000 0.957 199 Q CA 0.547 56.322 55.803 -0.046 0.000 0.857 199 Q CB -0.051 28.747 28.738 0.100 0.000 0.929 199 Q HN 0.438 nan 8.270 nan 0.000 0.453 200 R N 0.492 120.870 120.500 -0.204 0.000 2.066 200 R HA -0.117 4.220 4.340 -0.004 0.000 0.232 200 R C 2.096 178.289 176.300 -0.178 0.000 1.131 200 R CA 1.161 57.087 56.100 -0.290 0.000 0.955 200 R CB -0.165 30.092 30.300 -0.071 0.000 0.851 200 R HN 0.083 nan 8.270 nan 0.000 0.432 201 V N 1.724 121.581 119.914 -0.095 0.000 2.287 201 V HA -0.285 3.833 4.120 -0.004 0.000 0.248 201 V C 2.418 178.444 176.094 -0.113 0.000 1.053 201 V CA 2.357 64.608 62.300 -0.083 0.000 1.027 201 V CB -0.674 31.145 31.823 -0.007 0.000 0.646 201 V HN 0.533 nan 8.190 nan 0.000 0.447 202 E N -0.332 119.818 120.200 -0.083 0.000 2.070 202 E HA -0.311 4.036 4.350 -0.004 0.000 0.197 202 E C 2.129 178.675 176.600 -0.090 0.000 1.004 202 E CA 2.035 58.392 56.400 -0.073 0.000 0.805 202 E CB -0.302 29.379 29.700 -0.031 0.000 0.744 202 E HN 0.538 nan 8.360 nan 0.000 0.451 203 F N 1.119 120.889 119.950 -0.299 0.000 2.134 203 F HA -0.117 4.408 4.527 -0.004 0.000 0.299 203 F C 1.899 177.582 175.800 -0.194 0.000 1.097 203 F CA 1.326 59.152 58.000 -0.289 0.000 1.264 203 F CB -0.234 38.444 39.000 -0.538 0.000 1.001 203 F HN 0.023 nan 8.300 nan 0.000 0.479 204 L N -0.903 120.141 121.223 -0.298 0.000 2.027 204 L HA -0.203 4.134 4.340 -0.004 0.000 0.206 204 L C 2.403 179.107 176.870 -0.278 0.000 1.074 204 L CA 1.049 55.691 54.840 -0.331 0.000 0.745 204 L CB -0.886 41.047 42.059 -0.210 0.000 0.898 204 L HN -0.024 nan 8.230 nan 0.000 0.433 205 V N 0.127 119.872 119.914 -0.282 0.000 2.295 205 V HA -0.274 3.843 4.120 -0.004 0.000 0.246 205 V C 2.243 178.218 176.094 -0.198 0.000 1.049 205 V CA 1.888 63.996 62.300 -0.319 0.000 1.024 205 V CB -0.685 30.806 31.823 -0.552 0.000 0.648 205 V HN 0.477 nan 8.190 nan 0.000 0.447 206 N N 0.030 118.611 118.700 -0.198 0.000 2.166 206 N HA -0.140 4.598 4.740 -0.004 0.000 0.186 206 N C 1.911 177.319 175.510 -0.169 0.000 1.019 206 N CA 1.945 54.907 53.050 -0.145 0.000 0.856 206 N CB -0.642 37.783 38.487 -0.103 0.000 0.993 206 N HN 0.467 nan 8.380 nan 0.000 0.426 207 T N 0.630 115.008 114.554 -0.293 0.000 2.674 207 T HA -0.150 4.197 4.350 -0.004 0.000 0.265 207 T C 1.507 176.122 174.700 -0.142 0.000 1.039 207 T CA 0.741 62.659 62.100 -0.303 0.000 1.150 207 T CB -0.290 68.247 68.868 -0.550 0.000 0.864 207 T HN 0.421 nan 8.240 nan 0.000 0.427 208 W N 2.338 123.469 121.300 -0.281 0.000 2.318 208 W HA -0.150 4.507 4.660 -0.004 0.000 0.313 208 W C 1.818 178.243 176.519 -0.157 0.000 1.221 208 W CA 1.386 58.607 57.345 -0.207 0.000 1.266 208 W CB -0.209 29.121 29.460 -0.217 0.000 1.150 208 W HN 0.268 nan 8.180 nan 0.000 0.496 209 K N 0.239 120.646 120.400 0.012 0.000 2.362 209 K HA -0.126 4.192 4.320 -0.004 0.000 0.200 209 K C 2.084 178.617 176.600 -0.112 0.000 1.046 209 K CA 1.506 57.762 56.287 -0.053 0.000 0.952 209 K CB -0.302 32.187 32.500 -0.017 0.000 0.753 209 K HN 0.085 nan 8.250 nan 0.000 0.466 210 S N 0.531 116.155 115.700 -0.127 0.000 2.522 210 S HA 0.003 4.471 4.470 -0.004 0.000 0.227 210 S C 0.547 175.062 174.600 -0.142 0.000 0.986 210 S CA 0.224 58.356 58.200 -0.114 0.000 0.929 210 S CB 0.056 63.196 63.200 -0.101 0.000 0.769 210 S HN -0.029 nan 8.310 nan 0.000 0.529 211 K N 1.904 122.174 120.400 -0.217 0.000 2.174 211 K HA 0.292 4.610 4.320 -0.004 0.000 0.275 211 K C 0.814 177.290 176.600 -0.206 0.000 1.015 211 K CA -0.435 55.715 56.287 -0.229 0.000 0.933 211 K CB 1.323 33.622 32.500 -0.334 0.000 1.025 211 K HN 0.159 nan 8.250 nan 0.000 0.463 212 K N 1.670 121.981 120.400 -0.148 0.000 2.026 212 K HA -0.106 4.211 4.320 -0.004 0.000 0.208 212 K C -0.186 176.333 176.600 -0.135 0.000 1.048 212 K CA 1.325 57.543 56.287 -0.115 0.000 0.929 212 K CB 0.253 32.705 32.500 -0.081 0.000 0.713 212 K HN 0.453 nan 8.250 nan 0.000 0.439 213 N N 1.447 120.053 118.700 -0.156 0.000 2.690 213 N HA 0.229 4.967 4.740 -0.004 0.000 0.255 213 N C -2.744 172.632 175.510 -0.223 0.000 1.195 213 N CA -1.057 51.902 53.050 -0.150 0.000 0.790 213 N CB 1.912 40.350 38.487 -0.083 0.000 1.216 213 N HN 0.179 nan 8.380 nan 0.000 0.528 217 F N -0.679 119.232 119.950 -0.066 0.000 2.678 217 F HA 0.840 5.365 4.527 -0.005 0.000 0.308 217 F C -0.208 175.570 175.800 -0.036 0.000 1.118 217 F CA -1.054 56.903 58.000 -0.072 0.000 0.959 217 F CB 1.413 40.355 39.000 -0.097 0.000 1.305 217 F HN 0.804 nan 8.300 nan 0.000 0.443 218 S N 1.230 117.030 115.700 0.168 0.000 2.608 218 S HA 0.746 5.213 4.470 -0.004 0.000 0.291 218 S C -1.562 173.246 174.600 0.346 0.000 1.146 218 S CA -0.580 57.695 58.200 0.125 0.000 1.043 218 S CB 1.827 65.067 63.200 0.067 0.000 1.037 218 S HN 0.932 nan 8.310 nan 0.000 0.520 219 Y N 0.669 121.079 120.300 0.183 0.000 2.492 219 Y HA 0.573 5.121 4.550 -0.004 0.000 0.346 219 Y C -1.380 174.626 175.900 0.177 0.000 0.997 219 Y CA -0.582 57.676 58.100 0.263 0.000 1.025 219 Y CB 1.945 40.664 38.460 0.432 0.000 1.263 219 Y HN 0.906 nan 8.280 nan 0.000 0.454 220 D N 3.383 123.726 120.400 -0.097 0.000 2.964 220 D HA 0.232 4.869 4.640 -0.004 0.000 0.234 220 D C -1.383 174.886 176.300 -0.052 0.000 1.223 220 D CA -0.267 53.755 54.000 0.037 0.000 0.889 220 D CB 2.430 43.243 40.800 0.022 0.000 1.609 220 D HN 0.585 nan 8.370 nan 0.000 0.523 221 T N 2.518 117.202 114.554 0.216 0.000 2.869 221 T HA 0.215 4.563 4.350 -0.004 0.000 0.295 221 T C 0.588 175.413 174.700 0.209 0.000 0.987 221 T CA -0.386 61.892 62.100 0.296 0.000 1.109 221 T CB 1.029 70.294 68.868 0.662 0.000 0.932 221 T HN 0.244 nan 8.240 nan 0.000 0.518 222 R N 1.718 122.291 120.500 0.122 0.000 2.401 222 R HA 0.162 4.500 4.340 -0.004 0.000 0.299 222 R C -0.137 176.271 176.300 0.180 0.000 1.064 222 R CA -0.290 55.865 56.100 0.092 0.000 1.000 222 R CB -0.390 29.910 30.300 -0.001 0.000 0.973 222 R HN 0.928 nan 8.270 nan 0.000 0.438 223 C N 5.692 125.125 119.300 0.222 0.000 3.563 223 C HA -0.165 4.293 4.460 -0.004 0.000 0.284 223 C C 1.368 176.565 174.990 0.344 0.000 1.356 223 C CA 0.180 59.380 59.018 0.304 0.000 2.166 223 C CB -2.984 24.997 27.740 0.402 0.000 1.399 223 C HN 1.015 nan 8.230 nan 0.000 0.583 224 F N 1.893 121.969 119.950 0.210 0.000 2.087 224 F HA -0.192 4.332 4.527 -0.005 0.000 0.299 224 F C 1.968 177.887 175.800 0.198 0.000 1.100 224 F CA 2.452 60.577 58.000 0.208 0.000 1.226 224 F CB -0.032 39.080 39.000 0.187 0.000 0.983 224 F HN 0.442 nan 8.300 nan 0.000 0.479 225 D N -0.410 120.175 120.400 0.308 0.000 2.133 225 D HA -0.175 4.462 4.640 -0.004 0.000 0.195 225 D C 2.457 178.785 176.300 0.047 0.000 0.997 225 D CA 1.693 55.807 54.000 0.190 0.000 0.840 225 D CB -0.543 40.396 40.800 0.232 0.000 0.947 225 D HN 0.249 nan 8.370 nan 0.000 0.452 226 S N -0.555 115.205 115.700 0.100 0.000 2.423 226 S HA -0.110 4.358 4.470 -0.004 0.000 0.231 226 S C 2.011 176.553 174.600 -0.095 0.000 1.014 226 S CA 1.434 59.607 58.200 -0.046 0.000 0.965 226 S CB -0.230 62.958 63.200 -0.019 0.000 0.785 226 S HN 0.536 nan 8.310 nan 0.000 0.495 227 T N -0.552 114.021 114.554 0.031 0.000 3.088 227 T HA 0.146 4.494 4.350 -0.004 0.000 0.259 227 T C 0.561 175.168 174.700 -0.155 0.000 1.122 227 T CA -0.014 62.099 62.100 0.022 0.000 1.095 227 T CB -0.361 68.499 68.868 -0.013 0.000 0.930 227 T HN 0.027 nan 8.240 nan 0.000 0.508 228 V N 4.038 123.807 119.914 -0.242 0.000 2.479 228 V HA 0.329 4.446 4.120 -0.004 0.000 0.281 228 V C 1.139 177.167 176.094 -0.109 0.000 1.031 228 V CA -0.320 61.868 62.300 -0.187 0.000 1.038 228 V CB 0.224 31.963 31.823 -0.139 0.000 0.981 228 V HN 0.710 nan 8.190 nan 0.000 0.478 229 T N 0.866 115.378 114.554 -0.069 0.000 2.897 229 T HA 0.307 4.654 4.350 -0.004 0.000 0.278 229 T C 1.038 175.716 174.700 -0.036 0.000 0.981 229 T CA -0.305 61.762 62.100 -0.055 0.000 0.973 229 T CB 1.488 70.334 68.868 -0.036 0.000 1.092 229 T HN 0.688 nan 8.240 nan 0.000 0.543 230 E N 0.305 120.484 120.200 -0.034 0.000 2.077 230 E HA -0.240 4.108 4.350 -0.004 0.000 0.193 230 E C 1.904 178.502 176.600 -0.003 0.000 0.989 230 E CA 1.352 57.743 56.400 -0.015 0.000 0.800 230 E CB -0.184 29.507 29.700 -0.015 0.000 0.746 230 E HN 0.704 nan 8.360 nan 0.000 0.452 231 N N 0.703 119.398 118.700 -0.008 0.000 2.166 231 N HA -0.158 4.579 4.740 -0.004 0.000 0.186 231 N C 1.322 176.844 175.510 0.019 0.000 1.019 231 N CA 1.689 54.739 53.050 0.001 0.000 0.856 231 N CB -0.052 38.426 38.487 -0.014 0.000 0.993 231 N HN 0.174 nan 8.380 nan 0.000 0.426 232 D N -0.021 120.391 120.400 0.020 0.000 2.117 232 D HA -0.102 4.535 4.640 -0.004 0.000 0.197 232 D C 1.911 178.226 176.300 0.024 0.000 0.987 232 D CA 0.819 54.844 54.000 0.043 0.000 0.829 232 D CB -0.167 40.653 40.800 0.034 0.000 0.961 232 D HN 0.422 nan 8.370 nan 0.000 0.460 233 I N 0.521 121.103 120.570 0.021 0.000 2.286 233 I HA -0.176 3.992 4.170 -0.004 0.000 0.245 233 I C 2.454 178.587 176.117 0.028 0.000 1.104 233 I CA 0.804 62.125 61.300 0.034 0.000 1.397 233 I CB -0.073 37.962 38.000 0.059 0.000 1.072 233 I HN -0.115 nan 8.210 nan 0.000 0.417 234 R N 0.096 120.610 120.500 0.023 0.000 2.115 234 R HA -0.081 4.256 4.340 -0.004 0.000 0.230 234 R C 2.309 178.601 176.300 -0.014 0.000 1.111 234 R CA 0.923 57.032 56.100 0.015 0.000 0.976 234 R CB -0.314 29.995 30.300 0.015 0.000 0.870 234 R HN 0.205 nan 8.270 nan 0.000 0.445 235 V N 1.436 121.342 119.914 -0.013 0.000 2.358 235 V HA -0.228 3.890 4.120 -0.004 0.000 0.246 235 V C 1.923 177.943 176.094 -0.123 0.000 1.047 235 V CA 1.790 64.072 62.300 -0.030 0.000 1.035 235 V CB -0.338 31.503 31.823 0.030 0.000 0.658 235 V HN 0.351 nan 8.190 nan 0.000 0.452 236 E N -0.400 119.703 120.200 -0.162 0.000 2.077 236 E HA -0.253 4.094 4.350 -0.004 0.000 0.193 236 E C 2.333 178.543 176.600 -0.650 0.000 0.989 236 E CA 1.222 57.382 56.400 -0.401 0.000 0.800 236 E CB -0.194 29.324 29.700 -0.305 0.000 0.746 236 E HN 0.522 nan 8.360 nan 0.000 0.452 237 E N 0.852 120.887 120.200 -0.275 0.000 2.110 237 E HA -0.187 4.160 4.350 -0.004 0.000 0.193 237 E C 2.151 178.706 176.600 -0.074 0.000 0.988 237 E CA 1.502 57.857 56.400 -0.075 0.000 0.804 237 E CB 0.011 29.758 29.700 0.079 0.000 0.745 237 E HN 0.234 nan 8.360 nan 0.000 0.458 238 S N 0.012 115.656 115.700 -0.093 0.000 2.402 238 S HA -0.080 4.387 4.470 -0.004 0.000 0.229 238 S C 2.179 176.734 174.600 -0.074 0.000 1.021 238 S CA 0.761 58.930 58.200 -0.052 0.000 0.974 238 S CB -0.464 62.713 63.200 -0.038 0.000 0.800 238 S HN 0.265 nan 8.310 nan 0.000 0.484 239 I N 0.275 120.743 120.570 -0.169 0.000 2.286 239 I HA -0.124 4.043 4.170 -0.004 0.000 0.245 239 I C 2.349 178.438 176.117 -0.047 0.000 1.104 239 I CA 1.396 62.609 61.300 -0.146 0.000 1.397 239 I CB -0.489 37.379 38.000 -0.220 0.000 1.072 239 I HN 0.288 nan 8.210 nan 0.000 0.417 240 Y N 0.640 120.940 120.300 0.000 0.000 2.165 240 Y HA -0.273 4.274 4.550 -0.004 0.000 0.286 240 Y C 2.665 178.568 175.900 0.006 0.000 1.155 240 Y CA 0.352 58.454 58.100 0.003 0.000 1.164 240 Y CB -0.252 38.225 38.460 0.027 0.000 0.978 240 Y HN 0.208 nan 8.280 nan 0.000 0.513 241 Q N -0.777 119.114 119.800 0.153 0.000 2.437 241 Q HA -0.132 4.205 4.340 -0.004 0.000 0.210 241 Q C 2.189 178.221 176.000 0.053 0.000 0.972 241 Q CA 0.746 56.604 55.803 0.091 0.000 0.903 241 Q CB -0.544 28.233 28.738 0.064 0.000 0.967 241 Q HN 0.559 nan 8.270 nan 0.000 0.486 242 C N 0.097 119.421 119.300 0.040 0.000 2.448 242 C HA -0.008 4.450 4.460 -0.004 0.000 0.280 242 C C 1.565 176.568 174.990 0.022 0.000 1.398 242 C CA -0.703 58.327 59.018 0.019 0.000 1.774 242 C CB -0.645 27.097 27.740 0.003 0.000 1.888 242 C HN 0.407 nan 8.230 nan 0.000 0.519 243 C N 1.742 121.064 119.300 0.038 0.000 2.700 243 C HA 0.154 4.611 4.460 -0.004 0.000 0.397 243 C C 0.538 175.542 174.990 0.023 0.000 1.301 243 C CA -0.176 58.858 59.018 0.027 0.000 2.219 243 C CB -0.172 27.590 27.740 0.035 0.000 2.699 243 C HN 0.493 nan 8.230 nan 0.000 0.669 244 D N 1.786 122.193 120.400 0.012 0.000 2.393 244 D HA 0.433 5.070 4.640 -0.004 0.000 0.232 244 D C -0.473 175.836 176.300 0.015 0.000 1.192 244 D CA 0.265 54.272 54.000 0.012 0.000 0.882 244 D CB -0.062 40.740 40.800 0.004 0.000 1.038 244 D HN 0.382 nan 8.370 nan 0.000 0.499 245 L N 1.757 122.995 121.223 0.024 0.000 2.303 245 L HA 0.730 5.068 4.340 -0.004 0.000 0.266 245 L C 0.585 177.475 176.870 0.034 0.000 1.011 245 L CA -1.501 53.358 54.840 0.031 0.000 0.818 245 L CB 1.598 43.684 42.059 0.044 0.000 1.326 245 L HN 0.295 nan 8.230 nan 0.000 0.435 246 A N 1.001 123.847 122.820 0.043 0.000 2.351 246 A HA 0.447 4.765 4.320 -0.004 0.000 0.257 246 A C -1.914 175.705 177.584 0.058 0.000 1.087 246 A CA -1.151 50.914 52.037 0.047 0.000 0.798 246 A CB 0.178 19.211 19.000 0.055 0.000 1.033 246 A HN 0.584 nan 8.150 nan 0.000 0.488 247 P HA -0.181 nan 4.420 nan 0.000 0.215 247 P C 1.073 178.407 177.300 0.057 0.000 1.157 247 P CA 1.680 64.807 63.100 0.044 0.000 0.874 247 P CB 0.174 31.895 31.700 0.035 0.000 0.790 248 E N -0.697 119.562 120.200 0.097 0.000 2.110 248 E HA -0.145 4.203 4.350 -0.004 0.000 0.193 248 E C 2.082 178.783 176.600 0.167 0.000 0.988 248 E CA 1.111 57.594 56.400 0.139 0.000 0.804 248 E CB -0.514 29.359 29.700 0.287 0.000 0.745 248 E HN 0.150 nan 8.360 nan 0.000 0.458 249 A N 1.797 124.733 122.820 0.194 0.000 1.883 249 A HA -0.222 4.095 4.320 -0.004 0.000 0.217 249 A C 2.087 179.731 177.584 0.101 0.000 1.186 249 A CA 1.375 53.526 52.037 0.190 0.000 0.624 249 A CB -0.438 18.641 19.000 0.133 0.000 0.822 249 A HN 0.098 nan 8.150 nan 0.000 0.444 250 R N -1.124 119.417 120.500 0.069 0.000 2.083 250 R HA -0.201 4.137 4.340 -0.004 0.000 0.237 250 R C 2.504 178.814 176.300 0.016 0.000 1.137 250 R CA 1.724 57.852 56.100 0.047 0.000 0.951 250 R CB -0.372 29.950 30.300 0.037 0.000 0.851 250 R HN 0.654 nan 8.270 nan 0.000 0.434 251 Q N 0.840 120.633 119.800 -0.013 0.000 2.084 251 Q HA -0.108 4.230 4.340 -0.004 0.000 0.202 251 Q C 1.952 177.876 176.000 -0.126 0.000 0.978 251 Q CA 2.085 57.846 55.803 -0.068 0.000 0.844 251 Q CB -0.237 28.446 28.738 -0.092 0.000 0.898 251 Q HN 0.357 nan 8.270 nan 0.000 0.426 252 A N -0.170 122.551 122.820 -0.165 0.000 1.969 252 A HA -0.082 4.236 4.320 -0.004 0.000 0.218 252 A C 2.099 179.621 177.584 -0.104 0.000 1.169 252 A CA 1.264 53.147 52.037 -0.256 0.000 0.635 252 A CB -0.592 18.180 19.000 -0.380 0.000 0.810 252 A HN 0.478 nan 8.150 nan 0.000 0.445 253 I N -0.463 120.105 120.570 -0.005 0.000 2.252 253 I HA -0.235 3.932 4.170 -0.004 0.000 0.245 253 I C 2.524 178.666 176.117 0.041 0.000 1.102 253 I CA 1.743 63.079 61.300 0.060 0.000 1.385 253 I CB -0.180 37.888 38.000 0.114 0.000 1.064 253 I HN 0.392 nan 8.210 nan 0.000 0.414 254 K N 0.520 120.928 120.400 0.013 0.000 2.057 254 K HA -0.218 4.099 4.320 -0.004 0.000 0.207 254 K C 2.334 178.903 176.600 -0.051 0.000 1.049 254 K CA 1.940 58.227 56.287 0.000 0.000 0.931 254 K CB -0.139 32.355 32.500 -0.010 0.000 0.714 254 K HN 0.123 nan 8.250 nan 0.000 0.440 255 S N 0.647 116.288 115.700 -0.098 0.000 2.368 255 S HA -0.061 4.407 4.470 -0.004 0.000 0.224 255 S C 1.976 176.469 174.600 -0.179 0.000 1.029 255 S CA 0.946 59.066 58.200 -0.134 0.000 0.988 255 S CB -0.230 62.866 63.200 -0.174 0.000 0.838 255 S HN 0.374 nan 8.310 nan 0.000 0.462 256 L N 0.761 121.842 121.223 -0.236 0.000 2.131 256 L HA -0.099 4.239 4.340 -0.004 0.000 0.210 256 L C 2.707 179.235 176.870 -0.570 0.000 1.092 256 L CA 1.471 56.042 54.840 -0.448 0.000 0.759 256 L CB -0.828 40.907 42.059 -0.539 0.000 0.903 256 L HN 0.352 nan 8.230 nan 0.000 0.435 257 T N -1.155 113.248 114.554 -0.251 0.000 2.701 257 T HA -0.137 4.210 4.350 -0.004 0.000 0.263 257 T C 1.789 176.467 174.700 -0.037 0.000 1.040 257 T CA 1.049 63.135 62.100 -0.024 0.000 1.147 257 T CB -0.063 68.886 68.868 0.135 0.000 0.865 257 T HN 0.261 nan 8.240 nan 0.000 0.426 258 E N 1.319 121.487 120.200 -0.053 0.000 2.077 258 E HA -0.052 4.296 4.350 -0.004 0.000 0.193 258 E C 2.342 178.911 176.600 -0.052 0.000 0.989 258 E CA 1.076 57.454 56.400 -0.037 0.000 0.800 258 E CB -0.169 29.508 29.700 -0.038 0.000 0.746 258 E HN 0.479 nan 8.360 nan 0.000 0.452 259 R N -0.510 119.933 120.500 -0.096 0.000 2.246 259 R HA 0.102 4.439 4.340 -0.004 0.000 0.199 259 R C 1.845 178.085 176.300 -0.101 0.000 0.984 259 R CA 0.372 56.420 56.100 -0.087 0.000 1.015 259 R CB 0.258 30.499 30.300 -0.097 0.000 0.930 259 R HN 0.057 nan 8.270 nan 0.000 0.475 260 L N -2.356 118.774 121.223 -0.155 0.000 2.678 260 L HA 0.178 4.516 4.340 -0.004 0.000 0.187 260 L C 1.222 178.107 176.870 0.025 0.000 1.073 260 L CA 0.575 55.344 54.840 -0.119 0.000 0.883 260 L CB -0.190 41.744 42.059 -0.209 0.000 1.501 260 L HN -0.159 nan 8.230 nan 0.000 0.488 261 Y N 1.685 121.994 120.300 0.015 0.000 2.224 261 Y HA -0.067 4.480 4.550 -0.004 0.000 0.289 261 Y C 2.522 178.420 175.900 -0.003 0.000 1.146 261 Y CA 1.468 59.583 58.100 0.025 0.000 1.182 261 Y CB -1.255 37.244 38.460 0.064 0.000 0.983 261 Y HN 0.373 nan 8.280 nan 0.000 0.524 262 I N -2.522 118.128 120.570 0.133 0.000 2.614 262 I HA 0.297 4.464 4.170 -0.004 0.000 0.258 262 I C 1.123 177.236 176.117 -0.006 0.000 1.189 262 I CA 1.046 62.380 61.300 0.056 0.000 1.462 262 I CB -0.502 37.521 38.000 0.038 0.000 1.092 262 I HN 0.144 nan 8.210 nan 0.000 0.442 263 G N -0.363 108.416 108.800 -0.036 0.000 2.362 263 G HA2 0.452 4.410 3.960 -0.004 0.000 0.288 263 G HA3 0.452 4.410 3.960 -0.004 0.000 0.288 263 G C -0.689 174.052 174.900 -0.266 0.000 1.305 263 G CA -0.291 44.716 45.100 -0.155 0.000 0.910 263 G HN 0.879 nan 8.290 nan 0.000 0.518 264 G N -1.108 107.288 108.800 -0.674 0.000 2.356 264 G HA2 0.664 4.621 3.960 -0.004 0.000 0.300 264 G HA3 0.664 4.621 3.960 -0.004 0.000 0.300 264 G C -3.425 170.823 174.900 -1.086 0.000 1.331 264 G CA 0.254 44.844 45.100 -0.851 0.000 0.905 264 G HN 0.965 nan 8.290 nan 0.000 0.587 265 P HA 0.444 nan 4.420 nan 0.000 0.271 265 P C -0.555 176.655 177.300 -0.150 0.000 1.218 265 P CA -0.061 62.900 63.100 -0.232 0.000 0.780 265 P CB 1.123 32.831 31.700 0.013 0.000 0.901 266 L N 2.606 123.788 121.223 -0.069 0.000 2.313 266 L HA 0.442 4.779 4.340 -0.004 0.000 0.283 266 L C 0.533 177.412 176.870 0.015 0.000 1.013 266 L CA -0.235 54.593 54.840 -0.019 0.000 0.816 266 L CB 1.583 43.670 42.059 0.046 0.000 1.236 266 L HN 0.280 nan 8.230 nan 0.000 0.419 267 T N 1.461 116.001 114.554 -0.024 0.000 2.807 267 T HA 0.347 4.695 4.350 -0.004 0.000 0.279 267 T C -0.157 174.524 174.700 -0.031 0.000 0.993 267 T CA -0.847 61.241 62.100 -0.020 0.000 0.970 267 T CB 1.445 70.287 68.868 -0.044 0.000 0.950 267 T HN 0.640 nan 8.240 nan 0.000 0.441 268 N N 0.676 119.375 118.700 -0.003 0.000 2.364 268 N HA 0.133 4.871 4.740 -0.004 0.000 0.264 268 N C 1.382 176.882 175.510 -0.018 0.000 1.263 268 N CA -0.442 52.605 53.050 -0.004 0.000 0.959 268 N CB 0.078 38.574 38.487 0.015 0.000 1.204 268 N HN 0.452 nan 8.380 nan 0.000 0.550 269 S N -1.646 114.052 115.700 -0.003 0.000 2.507 269 S HA -0.053 4.415 4.470 -0.004 0.000 0.235 269 S C 0.957 175.554 174.600 -0.005 0.000 0.988 269 S CA 0.420 58.621 58.200 0.001 0.000 0.944 269 S CB -0.324 62.890 63.200 0.023 0.000 0.762 269 S HN 0.517 nan 8.310 nan 0.000 0.526 270 K N 0.571 120.969 120.400 -0.003 0.000 2.400 270 K HA 0.236 4.554 4.320 -0.004 0.000 0.194 270 K C 1.528 178.122 176.600 -0.010 0.000 1.033 270 K CA 0.705 56.990 56.287 -0.004 0.000 1.021 270 K CB -0.194 32.308 32.500 0.003 0.000 0.808 270 K HN 0.594 nan 8.250 nan 0.000 0.505 271 G N 1.764 110.555 108.800 -0.015 0.000 2.176 271 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.232 271 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.232 271 G C -0.167 174.731 174.900 -0.005 0.000 0.986 271 G CA -0.147 44.941 45.100 -0.019 0.000 0.643 271 G HN 0.374 nan 8.290 nan 0.000 0.522 272 Q N 0.320 120.123 119.800 0.005 0.000 2.259 272 Q HA 0.361 4.699 4.340 -0.004 0.000 0.246 272 Q C 0.303 176.321 176.000 0.031 0.000 0.920 272 Q CA -0.551 55.264 55.803 0.019 0.000 0.895 272 Q CB 0.969 29.721 28.738 0.023 0.000 1.220 272 Q HN 0.363 nan 8.270 nan 0.000 0.439 273 N N 1.451 120.177 118.700 0.043 0.000 2.420 273 N HA 0.008 4.746 4.740 -0.004 0.000 0.262 273 N C -0.271 175.295 175.510 0.094 0.000 1.144 273 N CA -0.339 52.748 53.050 0.062 0.000 0.952 273 N CB 0.584 39.109 38.487 0.065 0.000 1.081 273 N HN 0.614 nan 8.380 nan 0.000 0.480 274 C N 2.904 122.278 119.300 0.124 0.000 2.590 274 C HA 0.384 4.841 4.460 -0.004 0.000 0.272 274 C C 1.248 176.425 174.990 0.312 0.000 1.338 274 C CA 0.526 59.671 59.018 0.213 0.000 1.746 274 C CB -0.959 26.927 27.740 0.244 0.000 2.020 274 C HN 0.944 nan 8.230 nan 0.000 0.531 275 G N -1.634 107.280 108.800 0.191 0.000 2.368 275 G HA2 0.323 4.280 3.960 -0.004 0.000 0.269 275 G HA3 0.323 4.280 3.960 -0.004 0.000 0.269 275 G C -2.214 172.732 174.900 0.076 0.000 1.291 275 G CA -0.419 44.754 45.100 0.122 0.000 0.903 275 G HN -0.000 nan 8.290 nan 0.000 0.483 276 Y N 0.679 120.872 120.300 -0.178 0.000 2.457 276 Y HA 0.754 5.301 4.550 -0.004 0.000 0.343 276 Y C 0.138 175.895 175.900 -0.238 0.000 0.994 276 Y CA -0.841 57.164 58.100 -0.159 0.000 1.031 276 Y CB 1.994 40.374 38.460 -0.134 0.000 1.246 276 Y HN 0.694 nan 8.280 nan 0.000 0.449 277 R N 4.666 124.884 120.500 -0.470 0.000 2.407 277 R HA 0.541 4.878 4.340 -0.004 0.000 0.303 277 R C -0.549 175.514 176.300 -0.394 0.000 0.981 277 R CA -0.527 55.278 56.100 -0.491 0.000 0.905 277 R CB 0.866 30.950 30.300 -0.360 0.000 1.099 277 R HN 0.887 nan 8.270 nan 0.000 0.459 278 R N 3.251 123.492 120.500 -0.430 0.000 2.659 278 R HA 0.208 4.545 4.340 -0.004 0.000 0.418 278 R C -0.546 175.585 176.300 -0.280 0.000 1.076 278 R CA -0.237 55.718 56.100 -0.242 0.000 1.093 278 R CB 0.481 30.684 30.300 -0.162 0.000 1.400 278 R HN 0.799 nan 8.270 nan 0.000 0.583 279 C N -1.918 117.173 119.300 -0.349 0.000 3.275 279 C HA 0.590 5.048 4.460 -0.004 0.000 0.373 279 C C -0.286 174.618 174.990 -0.144 0.000 1.934 279 C CA -1.445 57.420 59.018 -0.256 0.000 1.228 279 C CB 1.132 28.662 27.740 -0.350 0.000 2.317 279 C HN 0.321 nan 8.230 nan 0.000 0.437 280 R N 1.226 121.687 120.500 -0.067 0.000 2.522 280 R HA 0.489 4.826 4.340 -0.004 0.000 0.284 280 R C 0.059 176.394 176.300 0.058 0.000 1.032 280 R CA 0.960 57.073 56.100 0.021 0.000 1.049 280 R CB -0.075 30.272 30.300 0.078 0.000 0.956 280 R HN 1.177 nan 8.270 nan 0.000 0.422 281 A N 3.461 126.329 122.820 0.080 0.000 2.328 281 A HA 0.241 4.559 4.320 -0.004 0.000 0.284 281 A C 1.020 178.689 177.584 0.140 0.000 1.160 281 A CA 0.056 52.166 52.037 0.122 0.000 0.818 281 A CB 0.603 19.684 19.000 0.135 0.000 1.087 281 A HN 1.019 nan 8.150 nan 0.000 0.504 282 S N 2.025 117.826 115.700 0.170 0.000 2.461 282 S HA 0.034 4.501 4.470 -0.004 0.000 0.228 282 S C 1.190 175.878 174.600 0.147 0.000 1.005 282 S CA 0.936 59.233 58.200 0.162 0.000 0.942 282 S CB -0.050 63.255 63.200 0.176 0.000 0.776 282 S HN 1.217 nan 8.310 nan 0.000 0.514 283 G N 1.855 110.765 108.800 0.183 0.000 3.820 283 G HA2 0.487 4.445 3.960 -0.004 0.000 0.293 283 G HA3 0.487 4.445 3.960 -0.004 0.000 0.293 283 G C 0.121 175.127 174.900 0.176 0.000 1.152 283 G CA 0.053 45.263 45.100 0.182 0.000 0.921 283 G HN 0.580 nan 8.290 nan 0.000 0.544 284 V N -2.613 117.385 119.914 0.140 0.000 3.096 284 V HA 0.560 4.677 4.120 -0.004 0.000 0.319 284 V C 1.547 177.679 176.094 0.064 0.000 1.082 284 V CA -0.911 61.477 62.300 0.148 0.000 1.022 284 V CB 1.679 33.621 31.823 0.199 0.000 1.103 284 V HN 0.035 nan 8.190 nan 0.000 0.455 285 L N 2.307 123.579 121.223 0.082 0.000 2.131 285 L HA -0.057 4.280 4.340 -0.004 0.000 0.210 285 L C 2.310 179.144 176.870 -0.060 0.000 1.092 285 L CA 2.915 57.774 54.840 0.031 0.000 0.759 285 L CB -0.635 41.474 42.059 0.082 0.000 0.903 285 L HN 1.094 nan 8.230 nan 0.000 0.435 286 T N -5.973 108.481 114.554 -0.166 0.000 3.169 286 T HA 0.017 4.365 4.350 -0.004 0.000 0.250 286 T C 1.531 176.162 174.700 -0.114 0.000 1.111 286 T CA 0.658 62.638 62.100 -0.199 0.000 1.010 286 T CB -0.626 68.008 68.868 -0.389 0.000 0.984 286 T HN 0.249 nan 8.240 nan 0.000 0.537 287 T N 1.848 116.358 114.554 -0.072 0.000 2.652 287 T HA -0.142 4.205 4.350 -0.004 0.000 0.267 287 T C 2.201 176.925 174.700 0.041 0.000 1.039 287 T CA 1.756 63.859 62.100 0.005 0.000 1.153 287 T CB -0.620 68.274 68.868 0.043 0.000 0.863 287 T HN 0.538 nan 8.240 nan 0.000 0.428 288 S N -0.205 115.492 115.700 -0.005 0.000 2.345 288 S HA -0.153 4.315 4.470 -0.004 0.000 0.220 288 S C 2.467 177.109 174.600 0.069 0.000 1.031 288 S CA 1.435 59.628 58.200 -0.012 0.000 0.996 288 S CB -0.967 62.101 63.200 -0.221 0.000 0.882 288 S HN 0.672 nan 8.310 nan 0.000 0.445 289 C N 1.367 120.690 119.300 0.037 0.000 2.413 289 C HA 0.042 4.499 4.460 -0.004 0.000 0.276 289 C C 2.833 177.906 174.990 0.138 0.000 1.236 289 C CA 1.274 60.349 59.018 0.095 0.000 1.735 289 C CB -1.836 25.925 27.740 0.036 0.000 2.031 289 C HN 0.710 nan 8.230 nan 0.000 0.474 290 G N 0.550 109.428 108.800 0.130 0.000 2.459 290 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.217 290 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.217 290 G C 1.504 176.512 174.900 0.181 0.000 1.183 290 G CA 1.198 46.380 45.100 0.137 0.000 0.776 290 G HN 0.611 nan 8.290 nan 0.000 0.552 291 N N 0.376 119.200 118.700 0.208 0.000 2.120 291 N HA -0.083 4.655 4.740 -0.004 0.000 0.188 291 N C 2.392 177.992 175.510 0.150 0.000 1.024 291 N CA 1.663 54.875 53.050 0.269 0.000 0.852 291 N CB -0.757 37.842 38.487 0.187 0.000 1.003 291 N HN 0.268 nan 8.380 nan 0.000 0.424 292 T N 1.552 116.209 114.554 0.171 0.000 2.777 292 T HA 0.021 4.369 4.350 -0.004 0.000 0.266 292 T C 2.137 176.948 174.700 0.185 0.000 1.040 292 T CA 0.579 62.792 62.100 0.188 0.000 1.141 292 T CB -0.228 68.840 68.868 0.334 0.000 0.868 292 T HN 0.127 nan 8.240 nan 0.000 0.444 293 L N 0.658 121.973 121.223 0.153 0.000 2.046 293 L HA -0.116 4.222 4.340 -0.004 0.000 0.208 293 L C 2.922 179.896 176.870 0.175 0.000 1.077 293 L CA 1.193 56.102 54.840 0.115 0.000 0.747 293 L CB -0.909 41.173 42.059 0.038 0.000 0.896 293 L HN 0.283 nan 8.230 nan 0.000 0.432 294 T N -1.409 113.267 114.554 0.203 0.000 2.737 294 T HA -0.228 4.119 4.350 -0.004 0.000 0.265 294 T C 2.011 176.902 174.700 0.319 0.000 1.038 294 T CA 1.450 63.702 62.100 0.254 0.000 1.144 294 T CB -0.450 68.616 68.868 0.330 0.000 0.866 294 T HN 0.476 nan 8.240 nan 0.000 0.434 295 C N 0.750 120.256 119.300 0.343 0.000 2.429 295 C HA -0.107 4.350 4.460 -0.004 0.000 0.277 295 C C 2.393 177.512 174.990 0.213 0.000 1.262 295 C CA 0.598 59.774 59.018 0.263 0.000 1.733 295 C CB -1.464 26.278 27.740 0.002 0.000 2.010 295 C HN 0.646 nan 8.230 nan 0.000 0.483 296 Y N 1.094 121.444 120.300 0.084 0.000 2.165 296 Y HA -0.131 4.417 4.550 -0.004 0.000 0.286 296 Y C 2.169 178.084 175.900 0.024 0.000 1.155 296 Y CA 2.158 60.292 58.100 0.057 0.000 1.164 296 Y CB -0.548 37.938 38.460 0.042 0.000 0.978 296 Y HN 0.359 nan 8.280 nan 0.000 0.513 297 L N 0.923 122.209 121.223 0.106 0.000 2.027 297 L HA -0.149 4.188 4.340 -0.004 0.000 0.206 297 L C 2.078 178.849 176.870 -0.165 0.000 1.074 297 L CA 1.948 56.725 54.840 -0.105 0.000 0.745 297 L CB -0.872 41.098 42.059 -0.149 0.000 0.898 297 L HN 0.124 nan 8.230 nan 0.000 0.433 298 K N -0.377 120.014 120.400 -0.015 0.000 2.057 298 K HA -0.037 4.281 4.320 -0.004 0.000 0.206 298 K C 2.093 178.723 176.600 0.050 0.000 1.050 298 K CA 1.301 57.615 56.287 0.045 0.000 0.935 298 K CB -0.405 32.221 32.500 0.209 0.000 0.715 298 K HN 0.480 nan 8.250 nan 0.000 0.439 299 A N 0.926 123.757 122.820 0.019 0.000 1.930 299 A HA -0.121 4.197 4.320 -0.004 0.000 0.217 299 A C 2.193 179.799 177.584 0.036 0.000 1.175 299 A CA 1.630 53.698 52.037 0.052 0.000 0.627 299 A CB -0.444 18.646 19.000 0.150 0.000 0.815 299 A HN 0.146 nan 8.150 nan 0.000 0.443 300 S N -0.151 115.451 115.700 -0.163 0.000 2.356 300 S HA -0.044 4.424 4.470 -0.004 0.000 0.223 300 S C 2.341 176.897 174.600 -0.073 0.000 1.032 300 S CA 1.192 59.265 58.200 -0.212 0.000 1.005 300 S CB -0.452 62.468 63.200 -0.466 0.000 0.867 300 S HN 0.789 nan 8.310 nan 0.000 0.449 301 A N 1.557 124.346 122.820 -0.051 0.000 1.902 301 A HA 0.061 4.379 4.320 -0.004 0.000 0.217 301 A C 2.348 180.002 177.584 0.116 0.000 1.181 301 A CA 1.792 53.868 52.037 0.064 0.000 0.623 301 A CB -1.105 17.926 19.000 0.051 0.000 0.818 301 A HN 0.522 nan 8.150 nan 0.000 0.443 302 A N -1.125 121.770 122.820 0.125 0.000 1.933 302 A HA -0.163 4.154 4.320 -0.004 0.000 0.218 302 A C 2.271 179.912 177.584 0.095 0.000 1.175 302 A CA 1.637 53.621 52.037 -0.089 0.000 0.628 302 A CB -1.259 17.301 19.000 -0.734 0.000 0.814 302 A HN 0.602 nan 8.150 nan 0.000 0.444 303 C N -0.962 118.488 119.300 0.250 0.000 2.425 303 C HA -0.074 4.383 4.460 -0.004 0.000 0.277 303 C C 2.880 177.902 174.990 0.054 0.000 1.280 303 C CA 1.121 60.294 59.018 0.259 0.000 1.744 303 C CB -1.302 26.534 27.740 0.160 0.000 1.989 303 C HN 0.602 nan 8.230 nan 0.000 0.491 304 R N 0.857 121.309 120.500 -0.079 0.000 2.090 304 R HA -0.018 4.319 4.340 -0.004 0.000 0.228 304 R C 2.419 178.444 176.300 -0.458 0.000 1.110 304 R CA 1.386 57.337 56.100 -0.248 0.000 0.973 304 R CB -0.450 29.673 30.300 -0.296 0.000 0.869 304 R HN 0.511 nan 8.270 nan 0.000 0.440 305 A N 1.317 123.831 122.820 -0.509 0.000 1.933 305 A HA -0.074 4.243 4.320 -0.004 0.000 0.218 305 A C 2.195 179.724 177.584 -0.091 0.000 1.175 305 A CA 1.689 53.528 52.037 -0.330 0.000 0.628 305 A CB -0.438 18.496 19.000 -0.110 0.000 0.814 305 A HN 0.374 nan 8.150 nan 0.000 0.444 306 A N -1.246 121.563 122.820 -0.019 0.000 2.238 306 A HA 0.269 4.586 4.320 -0.004 0.000 0.208 306 A C 0.956 178.560 177.584 0.033 0.000 1.177 306 A CA 0.728 52.793 52.037 0.046 0.000 0.804 306 A CB -0.490 18.602 19.000 0.153 0.000 0.823 306 A HN 0.504 nan 8.150 nan 0.000 0.482 307 K N -0.765 119.636 120.400 0.002 0.000 3.077 307 K HA -0.166 4.152 4.320 -0.004 0.000 0.264 307 K C -0.646 175.967 176.600 0.021 0.000 1.008 307 K CA 0.412 56.703 56.287 0.007 0.000 0.740 307 K CB -1.962 30.547 32.500 0.014 0.000 1.273 307 K HN 0.553 nan 8.250 nan 0.000 0.477 308 L N 1.003 122.248 121.223 0.037 0.000 2.456 308 L HA 0.065 4.402 4.340 -0.004 0.000 0.272 308 L C 1.020 177.900 176.870 0.017 0.000 1.189 308 L CA 0.115 54.978 54.840 0.038 0.000 0.846 308 L CB 0.585 42.682 42.059 0.064 0.000 1.111 308 L HN 0.280 nan 8.230 nan 0.000 0.475 309 Q N 2.458 122.262 119.800 0.006 0.000 2.256 309 Q HA 0.059 4.396 4.340 -0.004 0.000 0.254 309 Q C -0.354 175.634 176.000 -0.020 0.000 0.916 309 Q CA -0.584 55.215 55.803 -0.006 0.000 0.932 309 Q CB 0.958 29.690 28.738 -0.010 0.000 1.207 309 Q HN 0.577 nan 8.270 nan 0.000 0.426 310 D N 2.116 122.505 120.400 -0.018 0.000 2.740 310 D HA -0.191 4.447 4.640 -0.004 0.000 0.231 310 D C -1.335 174.944 176.300 -0.035 0.000 1.194 310 D CA 0.323 54.307 54.000 -0.026 0.000 0.673 310 D CB -1.085 39.691 40.800 -0.039 0.000 0.995 310 D HN 0.506 nan 8.370 nan 0.000 0.411 311 C N 0.887 120.174 119.300 -0.022 0.000 2.644 311 C HA 0.606 5.063 4.460 -0.004 0.000 0.417 311 C C 1.140 176.119 174.990 -0.019 0.000 1.304 311 C CA -0.083 58.915 59.018 -0.032 0.000 2.035 311 C CB 0.711 28.440 27.740 -0.018 0.000 2.673 311 C HN 0.551 nan 8.230 nan 0.000 0.602 315 V N 4.004 123.945 119.914 0.044 0.000 2.483 315 V HA 0.633 4.750 4.120 -0.004 0.000 0.297 315 V C -0.664 175.324 176.094 -0.177 0.000 1.027 315 V CA -0.526 61.777 62.300 0.004 0.000 0.855 315 V CB 1.996 33.902 31.823 0.139 0.000 0.995 315 V HN 0.800 nan 8.190 nan 0.000 0.424 316 N N 3.841 122.403 118.700 -0.230 0.000 2.623 316 N HA 0.626 5.364 4.740 -0.004 0.000 0.256 316 N C 0.572 176.035 175.510 -0.077 0.000 1.045 316 N CA 0.555 53.315 53.050 -0.483 0.000 0.863 316 N CB 1.734 39.865 38.487 -0.593 0.000 1.182 316 N HN 1.050 nan 8.380 nan 0.000 0.523 317 G N 2.297 111.167 108.800 0.116 0.000 2.591 317 G HA2 -0.384 3.573 3.960 -0.004 0.000 0.298 317 G HA3 -0.384 3.573 3.960 -0.004 0.000 0.298 317 G C 0.456 175.234 174.900 -0.203 0.000 1.195 317 G CA 0.652 45.784 45.100 0.054 0.000 0.989 317 G HN 0.622 nan 8.290 nan 0.000 0.551 318 D N 1.660 121.856 120.400 -0.341 0.000 2.328 318 D HA 0.155 4.792 4.640 -0.004 0.000 0.226 318 D C 0.105 176.343 176.300 -0.103 0.000 1.066 318 D CA 0.751 54.446 54.000 -0.507 0.000 0.861 318 D CB -0.279 40.133 40.800 -0.646 0.000 0.912 318 D HN 0.416 nan 8.370 nan 0.000 0.521 319 D N 0.694 121.068 120.400 -0.045 0.000 2.313 319 D HA 0.382 5.019 4.640 -0.004 0.000 0.239 319 D C -0.720 175.596 176.300 0.028 0.000 1.142 319 D CA -0.395 53.617 54.000 0.019 0.000 0.847 319 D CB 1.513 42.318 40.800 0.008 0.000 1.082 319 D HN 0.094 nan 8.370 nan 0.000 0.480 320 L N 3.366 124.646 121.223 0.094 0.000 2.365 320 L HA 0.647 4.985 4.340 -0.004 0.000 0.273 320 L C -1.555 175.329 176.870 0.023 0.000 1.000 320 L CA -0.697 54.194 54.840 0.085 0.000 0.819 320 L CB 1.861 44.024 42.059 0.174 0.000 1.284 320 L HN 0.182 nan 8.230 nan 0.000 0.418 321 V N 5.219 125.101 119.914 -0.053 0.000 2.540 321 V HA 0.642 4.760 4.120 -0.004 0.000 0.302 321 V C -0.770 175.162 176.094 -0.270 0.000 1.035 321 V CA -0.630 61.575 62.300 -0.159 0.000 0.873 321 V CB 2.051 33.818 31.823 -0.095 0.000 0.992 321 V HN 0.545 nan 8.190 nan 0.000 0.428 322 V N 6.113 125.678 119.914 -0.582 0.000 2.531 322 V HA 0.567 4.684 4.120 -0.004 0.000 0.301 322 V C -0.493 175.322 176.094 -0.465 0.000 1.034 322 V CA -0.421 61.520 62.300 -0.599 0.000 0.865 322 V CB 1.974 33.178 31.823 -1.031 0.000 0.995 322 V HN 0.699 nan 8.190 nan 0.000 0.424 323 I N 5.141 125.571 120.570 -0.233 0.000 2.406 323 I HA 0.699 4.867 4.170 -0.004 0.000 0.290 323 I C 0.006 176.041 176.117 -0.136 0.000 0.999 323 I CA -0.283 60.942 61.300 -0.126 0.000 1.124 323 I CB 1.630 39.605 38.000 -0.040 0.000 1.289 323 I HN 0.895 nan 8.210 nan 0.000 0.441 324 C N 2.551 121.772 119.300 -0.131 0.000 3.336 324 C HA 0.569 5.027 4.460 -0.004 0.000 0.352 324 C C -0.622 174.286 174.990 -0.137 0.000 1.567 324 C CA -0.892 58.060 59.018 -0.110 0.000 1.328 324 C CB 1.817 29.526 27.740 -0.053 0.000 1.922 324 C HN 0.608 nan 8.230 nan 0.000 0.439 325 E N 1.923 122.065 120.200 -0.096 0.000 2.223 325 E HA 0.284 4.631 4.350 -0.004 0.000 0.282 325 E C 0.079 176.652 176.600 -0.045 0.000 1.046 325 E CA 0.507 56.852 56.400 -0.093 0.000 0.857 325 E CB 1.656 31.315 29.700 -0.069 0.000 1.055 325 E HN 0.709 nan 8.360 nan 0.000 0.409 326 S N 2.043 117.725 115.700 -0.030 0.000 2.560 326 S HA 0.196 4.664 4.470 -0.004 0.000 0.284 326 S C 0.695 175.310 174.600 0.024 0.000 1.327 326 S CA 0.246 58.476 58.200 0.050 0.000 1.055 326 S CB 0.606 63.885 63.200 0.131 0.000 0.868 326 S HN 0.535 nan 8.310 nan 0.000 0.506 327 A N 3.418 126.261 122.820 0.039 0.000 2.390 327 A HA 0.651 4.968 4.320 -0.004 0.000 0.232 327 A C 0.910 178.503 177.584 0.015 0.000 1.233 327 A CA 0.355 52.403 52.037 0.018 0.000 0.907 327 A CB -0.656 18.355 19.000 0.019 0.000 0.967 327 A HN 1.798 nan 8.150 nan 0.000 0.512 328 G N -2.092 106.724 108.800 0.026 0.000 2.428 328 G HA2 0.111 4.069 3.960 -0.004 0.000 0.681 328 G HA3 0.111 4.069 3.960 -0.004 0.000 0.681 328 G C 0.307 175.223 174.900 0.027 0.000 1.340 328 G CA -0.142 44.957 45.100 -0.001 0.000 0.915 328 G HN 0.262 nan 8.290 nan 0.000 0.645 329 T N 0.671 115.214 114.554 -0.019 0.000 2.580 329 T HA -0.164 4.183 4.350 -0.004 0.000 0.265 329 T C 2.378 177.113 174.700 0.058 0.000 1.063 329 T CA 2.121 64.231 62.100 0.017 0.000 1.170 329 T CB -0.245 68.597 68.868 -0.043 0.000 0.863 329 T HN 0.508 nan 8.240 nan 0.000 0.418 330 Q N 0.707 120.523 119.800 0.026 0.000 2.167 330 Q HA -0.038 4.300 4.340 -0.004 0.000 0.202 330 Q C 2.298 178.314 176.000 0.026 0.000 0.970 330 Q CA 1.204 57.022 55.803 0.024 0.000 0.855 330 Q CB -0.330 28.415 28.738 0.011 0.000 0.911 330 Q HN 0.610 nan 8.270 nan 0.000 0.438 331 E N 0.729 120.945 120.200 0.026 0.000 2.047 331 E HA -0.143 4.204 4.350 -0.004 0.000 0.191 331 E C 1.649 178.268 176.600 0.031 0.000 0.987 331 E CA 1.192 57.606 56.400 0.024 0.000 0.799 331 E CB -0.091 29.621 29.700 0.020 0.000 0.752 331 E HN 0.274 nan 8.360 nan 0.000 0.449 332 D N 0.318 120.752 120.400 0.057 0.000 2.123 332 D HA -0.157 4.480 4.640 -0.004 0.000 0.196 332 D C 1.862 178.171 176.300 0.015 0.000 0.992 332 D CA 1.515 55.550 54.000 0.058 0.000 0.833 332 D CB -0.390 40.495 40.800 0.142 0.000 0.954 332 D HN 0.211 nan 8.370 nan 0.000 0.455 333 A N 1.026 123.865 122.820 0.031 0.000 1.902 333 A HA -0.059 4.258 4.320 -0.004 0.000 0.217 333 A C 2.323 179.898 177.584 -0.014 0.000 1.181 333 A CA 2.325 54.363 52.037 0.003 0.000 0.623 333 A CB -0.732 18.282 19.000 0.023 0.000 0.818 333 A HN 0.245 nan 8.150 nan 0.000 0.443 334 A N 0.245 123.064 122.820 -0.001 0.000 1.930 334 A HA -0.062 4.256 4.320 -0.004 0.000 0.217 334 A C 2.486 180.067 177.584 -0.004 0.000 1.175 334 A CA 2.220 54.256 52.037 -0.001 0.000 0.627 334 A CB -0.894 18.109 19.000 0.005 0.000 0.815 334 A HN 0.973 nan 8.150 nan 0.000 0.443 335 S N -0.612 115.085 115.700 -0.006 0.000 2.402 335 S HA -0.082 4.385 4.470 -0.004 0.000 0.229 335 S C 1.777 176.366 174.600 -0.018 0.000 1.021 335 S CA 1.276 59.476 58.200 0.001 0.000 0.974 335 S CB -0.448 62.757 63.200 0.008 0.000 0.800 335 S HN 0.273 nan 8.310 nan 0.000 0.484 336 L N 2.109 123.273 121.223 -0.098 0.000 2.093 336 L HA 0.164 4.502 4.340 -0.004 0.000 0.208 336 L C 2.622 179.467 176.870 -0.042 0.000 1.085 336 L CA 1.451 56.163 54.840 -0.213 0.000 0.755 336 L CB -0.963 40.885 42.059 -0.352 0.000 0.904 336 L HN 0.263 nan 8.230 nan 0.000 0.435 337 R N -1.562 118.925 120.500 -0.022 0.000 2.096 337 R HA -0.105 4.232 4.340 -0.004 0.000 0.235 337 R C 2.109 178.423 176.300 0.023 0.000 1.127 337 R CA 1.407 57.513 56.100 0.009 0.000 0.968 337 R CB -0.475 29.824 30.300 -0.002 0.000 0.861 337 R HN 0.258 nan 8.270 nan 0.000 0.440 338 V N 0.768 120.697 119.914 0.023 0.000 2.427 338 V HA -0.236 3.882 4.120 -0.004 0.000 0.248 338 V C 1.905 178.010 176.094 0.017 0.000 1.051 338 V CA 1.624 63.932 62.300 0.012 0.000 1.048 338 V CB -0.554 31.278 31.823 0.016 0.000 0.666 338 V HN 0.224 nan 8.190 nan 0.000 0.456 339 F N 1.550 121.447 119.950 -0.089 0.000 2.095 339 F HA -0.236 4.289 4.527 -0.005 0.000 0.298 339 F C 2.418 178.159 175.800 -0.099 0.000 1.104 339 F CA 2.373 60.317 58.000 -0.094 0.000 1.232 339 F CB -0.550 38.383 39.000 -0.111 0.000 0.987 339 F HN 0.107 nan 8.300 nan 0.000 0.475 340 T N 0.897 115.516 114.554 0.109 0.000 2.788 340 T HA -0.211 4.137 4.350 -0.004 0.000 0.268 340 T C 1.731 176.398 174.700 -0.056 0.000 1.044 340 T CA 1.593 63.749 62.100 0.094 0.000 1.139 340 T CB -0.485 68.519 68.868 0.227 0.000 0.867 340 T HN 0.619 nan 8.240 nan 0.000 0.454 341 E N 1.677 121.832 120.200 -0.076 0.000 2.150 341 E HA 0.102 4.450 4.350 -0.004 0.000 0.193 341 E C 1.387 177.843 176.600 -0.239 0.000 0.985 341 E CA 0.625 56.957 56.400 -0.114 0.000 0.814 341 E CB -0.244 29.408 29.700 -0.080 0.000 0.752 341 E HN 0.471 nan 8.360 nan 0.000 0.466 345 R N 0.565 120.943 120.500 -0.205 0.000 2.096 345 R HA 0.003 4.341 4.340 -0.004 0.000 0.235 345 R C 1.343 177.611 176.300 -0.052 0.000 1.127 345 R CA 1.415 57.407 56.100 -0.179 0.000 0.968 345 R CB -0.235 29.885 30.300 -0.300 0.000 0.861 345 R HN 0.387 nan 8.270 nan 0.000 0.440 346 Y N -0.505 119.762 120.300 -0.055 0.000 2.578 346 Y HA 0.049 4.596 4.550 -0.004 0.000 0.297 346 Y C 1.350 177.233 175.900 -0.028 0.000 1.176 346 Y CA 0.083 58.149 58.100 -0.057 0.000 1.315 346 Y CB 0.020 38.477 38.460 -0.006 0.000 1.031 346 Y HN 0.039 nan 8.280 nan 0.000 0.524 347 S N -1.705 114.063 115.700 0.113 0.000 2.417 347 S HA -0.150 4.317 4.470 -0.004 0.000 0.260 347 S C 0.272 174.924 174.600 0.087 0.000 1.333 347 S CA 0.466 58.714 58.200 0.080 0.000 1.219 347 S CB -1.621 61.617 63.200 0.062 0.000 1.510 347 S HN 0.570 nan 8.310 nan 0.000 0.656 348 A N 2.225 125.121 122.820 0.126 0.000 2.937 348 A HA 0.622 4.939 4.320 -0.004 0.000 0.338 348 A C -2.108 175.631 177.584 0.258 0.000 1.273 348 A CA -1.160 50.995 52.037 0.196 0.000 0.937 348 A CB 0.447 19.635 19.000 0.314 0.000 1.133 348 A HN 0.436 nan 8.150 nan 0.000 0.491 349 P HA 0.284 nan 4.420 nan 0.000 0.274 349 P C -2.920 174.451 177.300 0.117 0.000 1.231 349 P CA -1.218 61.959 63.100 0.129 0.000 0.790 349 P CB 0.922 32.624 31.700 0.004 0.000 0.951 350 P HA 0.093 nan 4.420 nan 0.000 0.279 350 P C 0.916 178.139 177.300 -0.129 0.000 1.252 350 P CA -0.053 62.911 63.100 -0.227 0.000 0.811 350 P CB 0.847 32.255 31.700 -0.487 0.000 1.035 351 G N 1.484 110.207 108.800 -0.129 0.000 2.414 351 G HA2 -0.051 3.907 3.960 -0.004 0.000 0.215 351 G HA3 -0.051 3.907 3.960 -0.004 0.000 0.215 351 G C -0.005 174.848 174.900 -0.078 0.000 1.188 351 G CA 0.545 45.602 45.100 -0.072 0.000 0.783 351 G HN 0.512 nan 8.290 nan 0.000 0.537 352 D N 0.132 120.470 120.400 -0.104 0.000 2.646 352 D HA 0.396 5.033 4.640 -0.004 0.000 0.245 352 D C -2.772 173.469 176.300 -0.098 0.000 1.099 352 D CA -1.305 52.648 54.000 -0.078 0.000 0.849 352 D CB 1.974 42.740 40.800 -0.056 0.000 1.448 352 D HN -0.091 nan 8.370 nan 0.000 0.489 353 P HA 0.112 nan 4.420 nan 0.000 0.265 353 P C -2.263 175.015 177.300 -0.036 0.000 1.193 353 P CA -0.647 62.430 63.100 -0.039 0.000 0.765 353 P CB -0.082 31.607 31.700 -0.018 0.000 0.823 354 P HA 0.086 nan 4.420 nan 0.000 0.272 354 P C -0.877 176.397 177.300 -0.044 0.000 1.230 354 P CA 0.051 63.160 63.100 0.014 0.000 0.788 354 P CB 0.755 32.513 31.700 0.096 0.000 0.949 355 Q N 1.053 120.844 119.800 -0.014 0.000 2.347 355 Q HA 0.449 4.786 4.340 -0.004 0.000 0.271 355 Q C -2.505 173.481 176.000 -0.024 0.000 1.064 355 Q CA -2.129 53.657 55.803 -0.029 0.000 0.800 355 Q CB 1.695 30.432 28.738 -0.002 0.000 1.304 355 Q HN 0.327 nan 8.270 nan 0.000 0.438 356 P HA 0.160 nan 4.420 nan 0.000 0.271 356 P C -0.554 176.614 177.300 -0.220 0.000 1.216 356 P CA -0.028 62.993 63.100 -0.131 0.000 0.776 356 P CB 0.844 32.469 31.700 -0.125 0.000 0.881 357 E N 1.645 121.652 120.200 -0.322 0.000 2.293 357 E HA 0.237 4.584 4.350 -0.004 0.000 0.270 357 E C -0.626 175.744 176.600 -0.384 0.000 0.879 357 E CA -0.391 55.859 56.400 -0.250 0.000 0.756 357 E CB 1.480 31.139 29.700 -0.068 0.000 1.208 357 E HN 0.447 nan 8.360 nan 0.000 0.428 358 Y N -0.225 120.211 120.300 0.227 0.000 2.557 358 Y HA 0.183 4.730 4.550 -0.004 0.000 0.247 358 Y C 0.292 176.428 175.900 0.394 0.000 1.164 358 Y CA -0.390 57.911 58.100 0.336 0.000 1.218 358 Y CB 1.089 39.654 38.460 0.174 0.000 1.210 358 Y HN 0.220 nan 8.280 nan 0.000 0.529 359 D N 0.733 121.268 120.400 0.224 0.000 2.505 359 D HA 0.138 4.775 4.640 -0.004 0.000 0.250 359 D C 0.772 176.855 176.300 -0.362 0.000 1.164 359 D CA -0.161 53.843 54.000 0.007 0.000 0.870 359 D CB 1.387 42.201 40.800 0.024 0.000 1.160 359 D HN 0.164 nan 8.370 nan 0.000 0.549 360 L N 3.124 123.819 121.223 -0.880 0.000 2.081 360 L HA -0.141 4.196 4.340 -0.004 0.000 0.212 360 L C 1.893 178.443 176.870 -0.532 0.000 1.080 360 L CA 1.417 55.581 54.840 -1.126 0.000 0.754 360 L CB 0.048 41.240 42.059 -1.444 0.000 0.893 360 L HN 0.592 nan 8.230 nan 0.000 0.433 361 E N -0.020 119.972 120.200 -0.348 0.000 2.204 361 E HA -0.219 4.129 4.350 -0.004 0.000 0.195 361 E C 2.015 178.521 176.600 -0.157 0.000 0.990 361 E CA 0.706 56.981 56.400 -0.208 0.000 0.821 361 E CB 0.005 29.630 29.700 -0.126 0.000 0.750 361 E HN 0.566 nan 8.360 nan 0.000 0.477 362 L N 0.946 122.077 121.223 -0.153 0.000 2.599 362 L HA 0.173 4.510 4.340 -0.004 0.000 0.230 362 L C 0.437 177.250 176.870 -0.095 0.000 1.141 362 L CA -0.107 54.675 54.840 -0.096 0.000 0.877 362 L CB 0.139 42.163 42.059 -0.058 0.000 1.009 362 L HN 0.096 nan 8.230 nan 0.000 0.447 363 I N 0.007 120.493 120.570 -0.140 0.000 2.304 363 I HA 0.141 4.309 4.170 -0.004 0.000 0.291 363 I C -0.095 175.972 176.117 -0.084 0.000 1.018 363 I CA 0.099 61.336 61.300 -0.106 0.000 1.260 363 I CB 1.310 39.226 38.000 -0.140 0.000 1.390 363 I HN -0.103 nan 8.210 nan 0.000 0.475 364 T N 4.627 119.154 114.554 -0.045 0.000 2.779 364 T HA 0.423 4.770 4.350 -0.004 0.000 0.280 364 T C -0.375 174.320 174.700 -0.009 0.000 0.987 364 T CA -0.510 61.573 62.100 -0.029 0.000 0.966 364 T CB 1.381 70.235 68.868 -0.022 0.000 0.933 364 T HN 0.563 nan 8.240 nan 0.000 0.442 365 S N 0.969 116.667 115.700 -0.003 0.000 2.540 365 S HA 0.416 4.884 4.470 -0.004 0.000 0.275 365 S C 0.084 174.699 174.600 0.024 0.000 1.123 365 S CA -0.507 57.699 58.200 0.010 0.000 0.907 365 S CB 0.648 63.846 63.200 -0.003 0.000 1.081 365 S HN 0.971 nan 8.310 nan 0.000 0.476 366 C N 2.876 122.196 119.300 0.034 0.000 4.365 366 C HA -0.151 4.306 4.460 -0.004 0.000 0.299 366 C C 1.071 176.110 174.990 0.083 0.000 1.409 366 C CA 0.753 59.806 59.018 0.058 0.000 2.007 366 C CB -3.210 24.559 27.740 0.049 0.000 1.264 366 C HN 1.405 nan 8.230 nan 0.000 0.777 367 S N -1.252 114.484 115.700 0.060 0.000 3.473 367 S HA -0.190 4.277 4.470 -0.004 0.000 0.339 367 S C 0.275 174.909 174.600 0.056 0.000 1.148 367 S CA 1.216 59.445 58.200 0.050 0.000 0.969 367 S CB -0.717 62.520 63.200 0.062 0.000 0.936 367 S HN 1.014 nan 8.310 nan 0.000 0.530 368 S N 1.434 117.174 115.700 0.066 0.000 2.627 368 S HA 0.802 5.269 4.470 -0.004 0.000 0.283 368 S C -0.558 174.059 174.600 0.028 0.000 1.127 368 S CA -0.907 57.347 58.200 0.090 0.000 0.863 368 S CB 1.888 65.199 63.200 0.185 0.000 1.121 368 S HN 0.608 nan 8.310 nan 0.000 0.479 369 N N -0.638 118.071 118.700 0.014 0.000 2.591 369 N HA 0.399 5.136 4.740 -0.004 0.000 0.263 369 N C -1.596 173.854 175.510 -0.101 0.000 1.308 369 N CA -0.536 52.479 53.050 -0.057 0.000 0.837 369 N CB 0.919 39.360 38.487 -0.078 0.000 1.548 369 N HN 0.339 nan 8.380 nan 0.000 0.493 370 V N 0.347 120.167 119.914 -0.157 0.000 2.732 370 V HA 0.523 4.641 4.120 -0.004 0.000 0.297 370 V C 0.498 176.444 176.094 -0.248 0.000 1.060 370 V CA 0.029 62.207 62.300 -0.203 0.000 1.038 370 V CB 1.086 32.783 31.823 -0.210 0.000 1.003 370 V HN 0.868 nan 8.190 nan 0.000 0.481 371 S N 2.019 117.495 115.700 -0.373 0.000 2.656 371 S HA 0.760 5.227 4.470 -0.004 0.000 0.273 371 S C -1.437 173.011 174.600 -0.254 0.000 1.168 371 S CA -0.397 57.603 58.200 -0.333 0.000 0.817 371 S CB 2.016 64.957 63.200 -0.432 0.000 1.146 371 S HN 0.686 nan 8.310 nan 0.000 0.475 372 V N 1.067 120.937 119.914 -0.073 0.000 2.914 372 V HA 1.018 5.135 4.120 -0.004 0.000 0.314 372 V C -0.285 175.764 176.094 -0.075 0.000 1.084 372 V CA 0.326 62.535 62.300 -0.152 0.000 0.963 372 V CB 1.389 33.000 31.823 -0.353 0.000 1.025 372 V HN 1.361 nan 8.190 nan 0.000 0.432 373 A N 3.900 126.529 122.820 -0.320 0.000 2.535 373 A HA 0.936 5.254 4.320 -0.004 0.000 0.296 373 A C -1.700 175.430 177.584 -0.756 0.000 1.248 373 A CA -0.525 51.213 52.037 -0.499 0.000 0.686 373 A CB 1.610 20.147 19.000 -0.772 0.000 1.315 373 A HN 1.029 nan 8.150 nan 0.000 0.460 374 H N 0.089 118.810 119.070 -0.581 0.000 2.637 374 H HA 0.513 5.066 4.556 -0.004 0.000 0.363 374 H C -0.854 174.187 175.328 -0.478 0.000 1.131 374 H CA -0.284 55.455 56.048 -0.515 0.000 1.183 374 H CB 1.391 30.818 29.762 -0.558 0.000 1.637 374 H HN 0.812 nan 8.280 nan 0.000 0.531 375 D N 0.802 121.132 120.400 -0.117 0.000 2.478 375 D HA 0.292 4.929 4.640 -0.004 0.000 0.274 375 D C 1.399 177.801 176.300 0.171 0.000 1.234 375 D CA -0.273 53.723 54.000 -0.006 0.000 1.069 375 D CB 0.251 41.041 40.800 -0.017 0.000 1.113 375 D HN 0.505 nan 8.370 nan 0.000 0.571 376 A N -0.048 122.859 122.820 0.145 0.000 1.892 376 A HA -0.208 4.109 4.320 -0.004 0.000 0.218 376 A C 2.053 179.708 177.584 0.117 0.000 1.188 376 A CA 2.979 55.095 52.037 0.132 0.000 0.631 376 A CB -1.464 17.581 19.000 0.075 0.000 0.822 376 A HN 0.690 nan 8.150 nan 0.000 0.447 377 S N -1.860 113.893 115.700 0.088 0.000 2.603 377 S HA 0.340 4.808 4.470 -0.004 0.000 0.229 377 S C 1.453 176.104 174.600 0.085 0.000 0.972 377 S CA 1.128 59.369 58.200 0.068 0.000 0.935 377 S CB -0.428 62.800 63.200 0.048 0.000 0.769 377 S HN 2.053 nan 8.310 nan 0.000 0.536 378 G N 1.069 109.951 108.800 0.136 0.000 2.176 378 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.253 378 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.253 378 G C -0.015 174.978 174.900 0.155 0.000 0.979 378 G CA 0.257 45.439 45.100 0.137 0.000 0.641 378 G HN 0.768 nan 8.290 nan 0.000 0.530 379 K N 1.004 121.455 120.400 0.085 0.000 2.326 379 K HA 0.378 4.695 4.320 -0.004 0.000 0.275 379 K C 0.819 177.371 176.600 -0.080 0.000 1.018 379 K CA -0.628 55.679 56.287 0.033 0.000 0.962 379 K CB 0.276 32.779 32.500 0.005 0.000 0.953 379 K HN 0.316 nan 8.250 nan 0.000 0.475 380 R N 1.949 122.343 120.500 -0.177 0.000 2.489 380 R HA 0.130 4.467 4.340 -0.004 0.000 0.287 380 R C -0.705 175.316 176.300 -0.465 0.000 1.053 380 R CA -0.335 55.461 56.100 -0.506 0.000 1.036 380 R CB 0.780 30.809 30.300 -0.453 0.000 0.966 380 R HN 0.260 nan 8.270 nan 0.000 0.432 381 V N 4.934 124.504 119.914 -0.573 0.000 2.531 381 V HA 0.268 4.385 4.120 -0.004 0.000 0.301 381 V C -0.958 174.888 176.094 -0.412 0.000 1.034 381 V CA -0.817 61.261 62.300 -0.369 0.000 0.865 381 V CB 1.306 32.987 31.823 -0.237 0.000 0.995 381 V HN 0.578 nan 8.190 nan 0.000 0.424 382 Y N 5.339 125.634 120.300 -0.009 0.000 2.334 382 Y HA 0.700 5.247 4.550 -0.004 0.000 0.328 382 Y C 0.025 175.992 175.900 0.111 0.000 1.130 382 Y CA -0.368 57.736 58.100 0.006 0.000 1.163 382 Y CB 1.344 39.762 38.460 -0.071 0.000 1.207 382 Y HN 0.724 nan 8.280 nan 0.000 0.471 383 Y N 0.079 120.423 120.300 0.073 0.000 2.670 383 Y HA 0.687 5.234 4.550 -0.005 0.000 0.334 383 Y C -2.196 173.755 175.900 0.085 0.000 1.185 383 Y CA -1.818 56.314 58.100 0.053 0.000 1.053 383 Y CB 0.886 39.344 38.460 -0.003 0.000 1.298 383 Y HN 0.463 nan 8.280 nan 0.000 0.459 384 L N 2.091 123.374 121.223 0.100 0.000 2.289 384 L HA 0.736 5.073 4.340 -0.004 0.000 0.285 384 L C -0.050 176.997 176.870 0.295 0.000 1.049 384 L CA 0.411 55.302 54.840 0.084 0.000 0.804 384 L CB 1.442 43.585 42.059 0.140 0.000 1.195 384 L HN 1.005 nan 8.230 nan 0.000 0.428 385 T N 4.410 119.088 114.554 0.206 0.000 2.669 385 T HA 0.871 5.218 4.350 -0.004 0.000 0.283 385 T C -1.166 173.655 174.700 0.202 0.000 1.019 385 T CA -0.579 61.733 62.100 0.352 0.000 1.039 385 T CB 1.111 70.153 68.868 0.291 0.000 1.374 385 T HN 0.860 nan 8.240 nan 0.000 0.523 386 R N 0.410 120.961 120.500 0.083 0.000 2.728 386 R HA 0.429 4.766 4.340 -0.004 0.000 0.274 386 R C -1.621 174.499 176.300 -0.299 0.000 1.030 386 R CA -0.981 55.046 56.100 -0.123 0.000 0.876 386 R CB 0.349 30.508 30.300 -0.235 0.000 1.259 386 R HN 0.534 nan 8.270 nan 0.000 0.468 387 D N 2.027 122.253 120.400 -0.290 0.000 2.458 387 D HA 0.054 4.692 4.640 -0.004 0.000 0.243 387 D C -1.343 174.584 176.300 -0.622 0.000 1.146 387 D CA -1.369 52.416 54.000 -0.357 0.000 0.877 387 D CB 1.321 41.994 40.800 -0.211 0.000 1.176 387 D HN 0.375 nan 8.370 nan 0.000 0.461 388 P HA -0.022 nan 4.420 nan 0.000 0.245 388 P C 1.130 178.109 177.300 -0.535 0.000 1.212 388 P CA 0.201 62.647 63.100 -1.090 0.000 0.774 388 P CB 0.324 31.269 31.700 -1.259 0.000 0.999 389 T N 0.110 114.462 114.554 -0.337 0.000 2.607 389 T HA -0.141 4.206 4.350 -0.004 0.000 0.267 389 T C 1.818 176.445 174.700 -0.123 0.000 1.049 389 T CA 2.479 64.476 62.100 -0.172 0.000 1.162 389 T CB -1.170 67.639 68.868 -0.098 0.000 0.863 389 T HN 0.203 nan 8.240 nan 0.000 0.424 390 T N 2.135 116.618 114.554 -0.117 0.000 2.777 390 T HA -0.041 4.306 4.350 -0.004 0.000 0.266 390 T C -0.565 174.083 174.700 -0.086 0.000 1.040 390 T CA 1.121 63.179 62.100 -0.069 0.000 1.141 390 T CB -1.158 67.700 68.868 -0.017 0.000 0.868 390 T HN 0.327 nan 8.240 nan 0.000 0.444 391 P HA 0.009 nan 4.420 nan 0.000 0.216 391 P C 1.469 178.791 177.300 0.037 0.000 1.150 391 P CA 0.887 63.968 63.100 -0.031 0.000 0.837 391 P CB -0.150 31.493 31.700 -0.095 0.000 0.786 392 L N -1.374 119.825 121.223 -0.040 0.000 2.072 392 L HA -0.112 4.226 4.340 -0.004 0.000 0.205 392 L C 2.471 179.373 176.870 0.054 0.000 1.079 392 L CA 1.419 56.266 54.840 0.010 0.000 0.752 392 L CB -1.177 40.848 42.059 -0.057 0.000 0.906 392 L HN -0.059 nan 8.230 nan 0.000 0.436 393 A N 0.358 123.199 122.820 0.034 0.000 1.883 393 A HA -0.218 4.100 4.320 -0.004 0.000 0.217 393 A C 2.374 180.032 177.584 0.123 0.000 1.186 393 A CA 1.584 53.666 52.037 0.075 0.000 0.624 393 A CB -0.493 18.526 19.000 0.031 0.000 0.822 393 A HN 0.327 nan 8.150 nan 0.000 0.444 394 R N -0.608 119.932 120.500 0.068 0.000 2.115 394 R HA -0.032 4.305 4.340 -0.004 0.000 0.230 394 R C 2.452 178.916 176.300 0.273 0.000 1.111 394 R CA 1.050 57.213 56.100 0.105 0.000 0.976 394 R CB -0.446 29.852 30.300 -0.003 0.000 0.870 394 R HN 0.522 nan 8.270 nan 0.000 0.445 395 A N 1.448 124.445 122.820 0.294 0.000 1.902 395 A HA -0.104 4.214 4.320 -0.004 0.000 0.217 395 A C 2.390 180.195 177.584 0.369 0.000 1.181 395 A CA 1.661 53.971 52.037 0.455 0.000 0.623 395 A CB -0.591 18.699 19.000 0.485 0.000 0.818 395 A HN 0.378 nan 8.150 nan 0.000 0.443 396 A N -1.483 121.470 122.820 0.221 0.000 1.933 396 A HA -0.172 4.145 4.320 -0.004 0.000 0.218 396 A C 2.080 179.793 177.584 0.214 0.000 1.175 396 A CA 1.367 53.497 52.037 0.154 0.000 0.628 396 A CB -0.814 18.253 19.000 0.112 0.000 0.814 396 A HN 0.844 nan 8.150 nan 0.000 0.444 397 W N 1.142 122.499 121.300 0.096 0.000 2.358 397 W HA -0.132 4.525 4.660 -0.006 0.000 0.303 397 W C 1.537 178.126 176.519 0.116 0.000 1.208 397 W CA 1.871 59.265 57.345 0.082 0.000 1.274 397 W CB -0.252 29.231 29.460 0.039 0.000 1.138 397 W HN 0.563 nan 8.180 nan 0.000 0.515 398 E N -0.817 119.661 120.200 0.463 0.000 2.358 398 E HA -0.111 4.236 4.350 -0.004 0.000 0.195 398 E C 1.993 178.778 176.600 0.310 0.000 1.010 398 E CA 1.397 58.045 56.400 0.413 0.000 0.856 398 E CB -0.135 29.878 29.700 0.522 0.000 0.795 398 E HN 0.073 nan 8.360 nan 0.000 0.504 399 T N 0.577 115.288 114.554 0.261 0.000 2.812 399 T HA -0.046 4.301 4.350 -0.004 0.000 0.264 399 T C 1.926 176.673 174.700 0.079 0.000 1.042 399 T CA 1.113 63.314 62.100 0.167 0.000 1.140 399 T CB -0.002 68.962 68.868 0.159 0.000 0.870 399 T HN 0.213 nan 8.240 nan 0.000 0.445 400 A N 1.122 123.955 122.820 0.021 0.000 2.123 400 A HA 0.178 4.495 4.320 -0.004 0.000 0.214 400 A C 0.984 178.524 177.584 -0.073 0.000 1.152 400 A CA 0.375 52.372 52.037 -0.068 0.000 0.728 400 A CB 0.104 19.003 19.000 -0.168 0.000 0.814 400 A HN 0.362 nan 8.150 nan 0.000 0.464 401 R N 0.915 121.400 120.500 -0.025 0.000 2.515 401 R HA 0.243 4.580 4.340 -0.004 0.000 0.291 401 R C -1.264 175.139 176.300 0.171 0.000 1.046 401 R CA -0.805 55.326 56.100 0.052 0.000 0.914 401 R CB 0.934 31.182 30.300 -0.086 0.000 1.191 401 R HN 0.586 nan 8.270 nan 0.000 0.435 402 H N 1.152 120.264 119.070 0.069 0.000 3.070 402 H HA 0.090 4.643 4.556 -0.005 0.000 0.313 402 H C -0.870 174.528 175.328 0.117 0.000 0.997 402 H CA 0.309 56.416 56.048 0.098 0.000 1.438 402 H CB 0.222 30.024 29.762 0.067 0.000 1.455 402 H HN 0.322 nan 8.280 nan 0.000 0.575 403 T N 5.719 120.317 114.554 0.074 0.000 2.841 403 T HA 0.216 4.563 4.350 -0.004 0.000 0.283 403 T C -1.561 173.138 174.700 -0.001 0.000 1.000 403 T CA -1.324 60.781 62.100 0.008 0.000 0.977 403 T CB 1.792 70.731 68.868 0.118 0.000 0.979 403 T HN 0.384 nan 8.240 nan 0.000 0.446 404 P HA -0.003 nan 4.420 nan 0.000 0.223 404 P C 0.134 177.382 177.300 -0.087 0.000 1.144 404 P CA 0.544 63.584 63.100 -0.100 0.000 0.783 404 P CB 0.302 31.900 31.700 -0.171 0.000 0.771 405 V N 0.128 120.009 119.914 -0.055 0.000 2.680 405 V HA 0.391 4.509 4.120 -0.004 0.000 0.309 405 V C -0.853 175.206 176.094 -0.058 0.000 1.052 405 V CA -0.915 61.347 62.300 -0.064 0.000 0.908 405 V CB 1.942 33.724 31.823 -0.068 0.000 1.001 405 V HN -0.145 nan 8.190 nan 0.000 0.431 406 N N 4.111 122.706 118.700 -0.175 0.000 3.114 406 N HA 0.097 4.834 4.740 -0.004 0.000 0.289 406 N C 1.329 176.505 175.510 -0.557 0.000 1.519 406 N CA 0.562 53.368 53.050 -0.406 0.000 1.026 406 N CB 1.340 39.421 38.487 -0.677 0.000 1.306 406 N HN 0.878 nan 8.380 nan 0.000 0.495 407 S N 0.627 116.189 115.700 -0.231 0.000 2.407 407 S HA -0.161 4.307 4.470 -0.004 0.000 0.235 407 S C 1.836 176.344 174.600 -0.152 0.000 1.036 407 S CA 0.627 58.737 58.200 -0.149 0.000 1.013 407 S CB -0.496 62.682 63.200 -0.036 0.000 0.820 407 S HN 0.721 nan 8.310 nan 0.000 0.476 408 W N 0.768 122.001 121.300 -0.111 0.000 2.374 408 W HA 0.021 4.679 4.660 -0.004 0.000 0.288 408 W C 1.723 178.125 176.519 -0.195 0.000 1.218 408 W CA 0.427 57.667 57.345 -0.175 0.000 1.245 408 W CB -1.073 28.089 29.460 -0.497 0.000 1.126 408 W HN 0.373 nan 8.180 nan 0.000 0.545 409 L N 2.783 123.263 121.223 -1.238 0.000 2.109 409 L HA 0.188 4.525 4.340 -0.004 0.000 0.207 409 L C 2.605 179.227 176.870 -0.413 0.000 1.086 409 L CA 2.488 56.718 54.840 -1.016 0.000 0.760 409 L CB -1.315 39.922 42.059 -1.369 0.000 0.910 409 L HN 0.038 nan 8.230 nan 0.000 0.437 410 G N -0.757 107.832 108.800 -0.351 0.000 2.408 410 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.217 410 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.217 410 G C 1.481 176.330 174.900 -0.084 0.000 1.150 410 G CA 0.623 45.603 45.100 -0.201 0.000 0.776 410 G HN 0.413 nan 8.290 nan 0.000 0.542 411 N N 0.525 119.242 118.700 0.029 0.000 2.216 411 N HA 0.013 4.751 4.740 -0.004 0.000 0.183 411 N C 2.261 177.869 175.510 0.163 0.000 1.017 411 N CA 0.503 53.693 53.050 0.235 0.000 0.861 411 N CB -0.106 38.602 38.487 0.369 0.000 0.986 411 N HN 0.310 nan 8.380 nan 0.000 0.428 412 I N 1.093 121.720 120.570 0.095 0.000 2.208 412 I HA -0.185 3.982 4.170 -0.004 0.000 0.245 412 I C 1.164 177.282 176.117 0.003 0.000 1.097 412 I CA 0.701 62.042 61.300 0.069 0.000 1.363 412 I CB -0.076 38.023 38.000 0.166 0.000 1.051 412 I HN 0.010 nan 8.210 nan 0.000 0.413 416 A N 0.758 123.352 122.820 -0.377 0.000 1.958 416 A HA -0.164 4.154 4.320 -0.004 0.000 0.221 416 A C -0.676 176.614 177.584 -0.489 0.000 1.178 416 A CA 2.109 53.898 52.037 -0.414 0.000 0.642 416 A CB -1.294 17.483 19.000 -0.373 0.000 0.816 416 A HN 0.306 nan 8.150 nan 0.000 0.453 417 P HA 0.012 nan 4.420 nan 0.000 0.229 417 P C 0.698 177.704 177.300 -0.490 0.000 1.160 417 P CA 1.268 64.061 63.100 -0.512 0.000 0.777 417 P CB -0.384 31.021 31.700 -0.492 0.000 0.814 418 T N -2.577 111.707 114.554 -0.449 0.000 2.918 418 T HA 0.100 4.447 4.350 -0.004 0.000 0.302 418 T C 1.218 175.496 174.700 -0.702 0.000 1.045 418 T CA -0.651 61.152 62.100 -0.494 0.000 1.114 418 T CB 0.555 68.945 68.868 -0.797 0.000 0.965 418 T HN -0.072 nan 8.240 nan 0.000 0.540 419 L N 2.674 123.408 121.223 -0.815 0.000 2.012 419 L HA -0.057 4.281 4.340 -0.004 0.000 0.210 419 L C 2.468 179.003 176.870 -0.559 0.000 1.073 419 L CA 1.859 56.158 54.840 -0.900 0.000 0.748 419 L CB -0.507 40.953 42.059 -0.998 0.000 0.891 419 L HN 0.952 nan 8.230 nan 0.000 0.431 420 W N -0.183 120.904 121.300 -0.355 0.000 2.418 420 W HA -0.020 4.638 4.660 -0.003 0.000 0.292 420 W C 2.156 178.532 176.519 -0.237 0.000 1.213 420 W CA 0.690 57.861 57.345 -0.291 0.000 1.283 420 W CB -1.394 27.930 29.460 -0.227 0.000 1.119 420 W HN 0.271 nan 8.180 nan 0.000 0.542 421 A N 1.680 124.034 122.820 -0.777 0.000 1.898 421 A HA -0.065 4.252 4.320 -0.004 0.000 0.216 421 A C 1.714 179.139 177.584 -0.266 0.000 1.181 421 A CA 0.778 52.528 52.037 -0.479 0.000 0.620 421 A CB -0.750 17.832 19.000 -0.697 0.000 0.819 421 A HN 0.243 nan 8.150 nan 0.000 0.442 428 H N 1.174 120.419 119.070 0.292 0.000 2.289 428 H HA 0.042 4.596 4.556 -0.004 0.000 0.296 428 H C 1.660 176.875 175.328 -0.188 0.000 1.091 428 H CA 2.187 58.268 56.048 0.056 0.000 1.274 428 H CB -0.491 29.134 29.762 -0.228 0.000 1.364 428 H HN 0.389 nan 8.280 nan 0.000 0.490 429 F N -1.319 118.605 119.950 -0.043 0.000 2.259 429 F HA -0.015 4.509 4.527 -0.004 0.000 0.298 429 F C 1.994 177.712 175.800 -0.137 0.000 1.088 429 F CA 0.496 58.299 58.000 -0.329 0.000 1.358 429 F CB -0.371 38.228 39.000 -0.669 0.000 1.040 429 F HN 0.135 nan 8.300 nan 0.000 0.505 430 F N -0.558 119.510 119.950 0.197 0.000 2.259 430 F HA -0.151 4.373 4.527 -0.005 0.000 0.298 430 F C 2.696 178.514 175.800 0.030 0.000 1.088 430 F CA 1.304 59.410 58.000 0.178 0.000 1.358 430 F CB -0.870 38.319 39.000 0.315 0.000 1.040 430 F HN -0.109 nan 8.300 nan 0.000 0.505 431 S N 0.285 116.064 115.700 0.133 0.000 2.368 431 S HA -0.168 4.300 4.470 -0.004 0.000 0.225 431 S C 2.144 176.702 174.600 -0.070 0.000 1.030 431 S CA 1.354 59.556 58.200 0.004 0.000 0.999 431 S CB -0.415 62.778 63.200 -0.011 0.000 0.844 431 S HN 0.336 nan 8.310 nan 0.000 0.459 432 I N 1.062 121.533 120.570 -0.166 0.000 2.252 432 I HA -0.130 4.037 4.170 -0.004 0.000 0.245 432 I C 2.141 178.199 176.117 -0.099 0.000 1.102 432 I CA 0.931 62.120 61.300 -0.185 0.000 1.385 432 I CB -0.269 37.534 38.000 -0.328 0.000 1.064 432 I HN 0.303 nan 8.210 nan 0.000 0.414 433 L N 0.058 121.231 121.223 -0.084 0.000 2.083 433 L HA -0.224 4.114 4.340 -0.004 0.000 0.209 433 L C 2.499 179.355 176.870 -0.024 0.000 1.083 433 L CA 1.244 56.049 54.840 -0.059 0.000 0.752 433 L CB -0.473 41.510 42.059 -0.126 0.000 0.899 433 L HN 0.281 nan 8.230 nan 0.000 0.433 434 L N -0.372 120.848 121.223 -0.004 0.000 2.005 434 L HA -0.182 4.155 4.340 -0.004 0.000 0.207 434 L C 2.871 179.734 176.870 -0.012 0.000 1.072 434 L CA 1.262 56.108 54.840 0.010 0.000 0.744 434 L CB -0.635 41.436 42.059 0.020 0.000 0.895 434 L HN 0.224 nan 8.230 nan 0.000 0.433 435 A N -0.866 121.936 122.820 -0.029 0.000 1.978 435 A HA -0.235 4.082 4.320 -0.004 0.000 0.220 435 A C 2.003 179.570 177.584 -0.028 0.000 1.170 435 A CA 1.554 53.571 52.037 -0.034 0.000 0.636 435 A CB -0.340 18.630 19.000 -0.049 0.000 0.810 435 A HN 0.559 nan 8.150 nan 0.000 0.448 436 Q N -0.730 119.055 119.800 -0.026 0.000 2.220 436 Q HA 0.108 4.445 4.340 -0.004 0.000 0.205 436 Q C -0.625 175.371 176.000 -0.008 0.000 0.865 436 Q CA 0.330 56.122 55.803 -0.018 0.000 0.960 436 Q CB 0.141 28.868 28.738 -0.018 0.000 1.097 436 Q HN 0.893 nan 8.270 nan 0.000 0.493 437 E N 0.078 120.275 120.200 -0.005 0.000 2.238 437 E HA -0.317 4.030 4.350 -0.004 0.000 0.219 437 E C -0.431 176.174 176.600 0.008 0.000 1.275 437 E CA 0.540 56.942 56.400 0.003 0.000 0.714 437 E CB -1.514 28.188 29.700 0.003 0.000 1.154 437 E HN 0.473 nan 8.360 nan 0.000 0.363 438 Q N -0.084 119.720 119.800 0.006 0.000 2.165 438 Q HA 0.187 4.525 4.340 -0.004 0.000 0.245 438 Q C 1.200 177.206 176.000 0.010 0.000 0.841 438 Q CA -0.321 55.490 55.803 0.013 0.000 1.078 438 Q CB 0.371 29.121 28.738 0.020 0.000 1.169 438 Q HN 0.355 nan 8.270 nan 0.000 0.475 439 L N 0.961 122.189 121.223 0.009 0.000 2.265 439 L HA -0.143 4.194 4.340 -0.004 0.000 0.215 439 L C 1.371 178.256 176.870 0.026 0.000 1.117 439 L CA 1.942 56.788 54.840 0.009 0.000 0.782 439 L CB 0.178 42.264 42.059 0.045 0.000 0.914 439 L HN 0.209 nan 8.230 nan 0.000 0.441 440 E N -1.428 118.790 120.200 0.029 0.000 2.489 440 E HA 0.057 4.405 4.350 -0.004 0.000 0.204 440 E C 0.143 176.762 176.600 0.031 0.000 1.006 440 E CA -0.143 56.278 56.400 0.034 0.000 0.936 440 E CB 0.391 30.110 29.700 0.033 0.000 1.002 440 E HN 0.359 nan 8.360 nan 0.000 0.488 441 K N 1.749 122.167 120.400 0.030 0.000 2.339 441 K HA 0.340 4.657 4.320 -0.004 0.000 0.286 441 K C -0.219 176.404 176.600 0.039 0.000 1.050 441 K CA -0.371 55.937 56.287 0.035 0.000 0.956 441 K CB 1.251 33.774 32.500 0.038 0.000 0.990 441 K HN -0.028 nan 8.250 nan 0.000 0.475 442 A N 3.780 126.622 122.820 0.037 0.000 2.425 442 A HA 0.328 4.646 4.320 -0.004 0.000 0.249 442 A C -0.562 177.044 177.584 0.037 0.000 1.084 442 A CA -0.304 51.754 52.037 0.034 0.000 0.781 442 A CB 0.029 19.050 19.000 0.034 0.000 1.019 442 A HN 0.519 nan 8.150 nan 0.000 0.490 443 L N 1.784 123.021 121.223 0.022 0.000 2.362 443 L HA 0.433 4.770 4.340 -0.004 0.000 0.271 443 L C -0.541 176.322 176.870 -0.010 0.000 1.002 443 L CA -0.517 54.331 54.840 0.013 0.000 0.818 443 L CB 1.696 43.755 42.059 0.001 0.000 1.298 443 L HN 0.539 nan 8.230 nan 0.000 0.420 444 D N 0.708 121.108 120.400 -0.001 0.000 2.351 444 D HA 0.339 4.976 4.640 -0.004 0.000 0.251 444 D C -0.689 175.583 176.300 -0.047 0.000 1.137 444 D CA 0.242 54.247 54.000 0.008 0.000 0.879 444 D CB 1.049 41.867 40.800 0.030 0.000 1.181 444 D HN 0.540 nan 8.370 nan 0.000 0.448 445 C N 3.698 122.988 119.300 -0.017 0.000 2.432 445 C HA 0.405 4.863 4.460 -0.004 0.000 0.334 445 C C -0.803 174.208 174.990 0.036 0.000 1.155 445 C CA -0.722 58.255 59.018 -0.068 0.000 1.335 445 C CB 0.540 28.198 27.740 -0.136 0.000 1.964 445 C HN 0.542 nan 8.230 nan 0.000 0.444 446 Q N 4.661 124.457 119.800 -0.007 0.000 2.314 446 Q HA 0.760 5.097 4.340 -0.004 0.000 0.257 446 Q C -0.927 175.089 176.000 0.028 0.000 0.975 446 Q CA 0.438 56.261 55.803 0.033 0.000 0.933 446 Q CB 0.343 29.081 28.738 0.001 0.000 1.195 446 Q HN 0.730 nan 8.270 nan 0.000 0.426 447 I N 3.568 124.211 120.570 0.121 0.000 2.610 447 I HA 0.214 4.382 4.170 -0.004 0.000 0.289 447 I C -0.878 175.351 176.117 0.187 0.000 1.163 447 I CA -1.007 60.309 61.300 0.028 0.000 1.044 447 I CB 1.450 39.406 38.000 -0.074 0.000 1.251 447 I HN 0.710 nan 8.210 nan 0.000 0.424 448 Y N 4.963 125.316 120.300 0.088 0.000 3.168 448 Y HA -0.285 4.263 4.550 -0.004 0.000 0.207 448 Y C 1.589 177.520 175.900 0.052 0.000 1.280 448 Y CA 0.605 58.750 58.100 0.075 0.000 1.235 448 Y CB -1.060 37.451 38.460 0.086 0.000 1.370 448 Y HN 1.124 nan 8.280 nan 0.000 0.537 449 G N -1.531 107.369 108.800 0.167 0.000 2.234 449 G HA2 -0.147 3.810 3.960 -0.004 0.000 0.260 449 G HA3 -0.147 3.810 3.960 -0.004 0.000 0.260 449 G C 0.121 175.039 174.900 0.030 0.000 0.987 449 G CA 0.026 45.169 45.100 0.072 0.000 0.625 449 G HN 1.468 nan 8.290 nan 0.000 0.532 450 A N -1.143 121.700 122.820 0.040 0.000 2.356 450 A HA 0.712 5.029 4.320 -0.004 0.000 0.323 450 A C 0.166 177.650 177.584 -0.166 0.000 1.119 450 A CA 0.218 52.172 52.037 -0.138 0.000 0.790 450 A CB 1.670 20.470 19.000 -0.333 0.000 1.273 450 A HN 1.542 nan 8.150 nan 0.000 0.452 451 C N 2.283 121.442 119.300 -0.235 0.000 2.255 451 C HA 0.744 5.202 4.460 -0.004 0.000 0.326 451 C C -0.889 173.961 174.990 -0.233 0.000 1.258 451 C CA -0.624 58.322 59.018 -0.120 0.000 1.676 451 C CB -1.859 25.866 27.740 -0.025 0.000 2.314 451 C HN 0.627 nan 8.230 nan 0.000 0.509 452 Y N 2.816 123.105 120.300 -0.018 0.000 2.453 452 Y HA 0.469 5.016 4.550 -0.004 0.000 0.326 452 Y C 0.824 176.711 175.900 -0.023 0.000 1.186 452 Y CA -0.265 57.822 58.100 -0.022 0.000 1.200 452 Y CB 1.363 39.804 38.460 -0.032 0.000 1.247 452 Y HN 0.563 nan 8.280 nan 0.000 0.482 453 S N 2.937 118.725 115.700 0.146 0.000 2.528 453 S HA 0.539 5.006 4.470 -0.004 0.000 0.303 453 S C -0.995 173.649 174.600 0.072 0.000 1.123 453 S CA -0.521 57.726 58.200 0.079 0.000 1.138 453 S CB -0.878 62.354 63.200 0.054 0.000 0.984 453 S HN 0.503 nan 8.310 nan 0.000 0.474 454 I N 3.865 124.459 120.570 0.040 0.000 2.359 454 I HA 0.369 4.537 4.170 -0.004 0.000 0.294 454 I C 0.208 176.331 176.117 0.011 0.000 0.987 454 I CA -0.599 60.709 61.300 0.013 0.000 1.225 454 I CB 1.545 39.523 38.000 -0.037 0.000 1.366 454 I HN 0.490 nan 8.210 nan 0.000 0.466 455 E N 7.464 127.679 120.200 0.025 0.000 2.167 455 E HA 0.183 4.530 4.350 -0.004 0.000 0.284 455 E C -1.787 174.840 176.600 0.045 0.000 1.016 455 E CA -1.619 54.802 56.400 0.034 0.000 0.817 455 E CB 1.291 31.014 29.700 0.039 0.000 1.080 455 E HN 0.358 nan 8.360 nan 0.000 0.397 456 P HA -0.212 nan 4.420 nan 0.000 0.217 456 P C 0.940 178.344 177.300 0.174 0.000 1.151 456 P CA 1.196 64.333 63.100 0.063 0.000 0.849 456 P CB 0.209 31.861 31.700 -0.080 0.000 0.787 457 L N -1.127 120.180 121.223 0.140 0.000 2.456 457 L HA -0.124 4.214 4.340 -0.004 0.000 0.224 457 L C 1.450 178.391 176.870 0.118 0.000 1.148 457 L CA 1.061 55.997 54.840 0.159 0.000 0.825 457 L CB -0.635 41.491 42.059 0.112 0.000 0.937 457 L HN -0.036 nan 8.230 nan 0.000 0.450 458 D N -0.377 120.080 120.400 0.094 0.000 2.349 458 D HA -0.009 4.628 4.640 -0.004 0.000 0.215 458 D C 2.288 178.631 176.300 0.072 0.000 1.016 458 D CA 0.381 54.418 54.000 0.061 0.000 0.870 458 D CB 0.254 41.077 40.800 0.038 0.000 0.917 458 D HN 0.271 nan 8.370 nan 0.000 0.524 459 L N 0.927 122.226 121.223 0.128 0.000 2.043 459 L HA -0.175 4.162 4.340 -0.004 0.000 0.212 459 L C -0.475 176.481 176.870 0.143 0.000 1.075 459 L CA 1.534 56.465 54.840 0.150 0.000 0.752 459 L CB -1.394 40.824 42.059 0.264 0.000 0.891 459 L HN 0.060 nan 8.230 nan 0.000 0.432 460 P HA -0.170 nan 4.420 nan 0.000 0.216 460 P C 1.389 178.751 177.300 0.104 0.000 1.153 460 P CA 1.121 64.248 63.100 0.045 0.000 0.848 460 P CB 0.089 31.657 31.700 -0.219 0.000 0.787 461 Q N -0.927 118.885 119.800 0.020 0.000 2.119 461 Q HA -0.077 4.260 4.340 -0.004 0.000 0.201 461 Q C 2.134 178.156 176.000 0.036 0.000 0.972 461 Q CA 1.240 57.052 55.803 0.014 0.000 0.847 461 Q CB -0.938 27.795 28.738 -0.010 0.000 0.903 461 Q HN 0.261 nan 8.270 nan 0.000 0.433 462 I N -0.187 120.406 120.570 0.038 0.000 2.142 462 I HA -0.278 3.890 4.170 -0.004 0.000 0.240 462 I C 1.941 178.074 176.117 0.026 0.000 1.078 462 I CA 1.205 62.508 61.300 0.006 0.000 1.343 462 I CB -0.299 37.691 38.000 -0.016 0.000 1.046 462 I HN 0.190 nan 8.210 nan 0.000 0.405 463 I N 0.542 121.172 120.570 0.101 0.000 2.226 463 I HA -0.306 3.861 4.170 -0.004 0.000 0.245 463 I C 2.650 178.788 176.117 0.036 0.000 1.100 463 I CA 1.477 62.848 61.300 0.119 0.000 1.374 463 I CB -0.416 37.676 38.000 0.153 0.000 1.057 463 I HN 0.335 nan 8.210 nan 0.000 0.413 464 E N 1.469 121.728 120.200 0.099 0.000 2.051 464 E HA -0.297 4.050 4.350 -0.004 0.000 0.192 464 E C 2.389 178.989 176.600 -0.001 0.000 0.991 464 E CA 1.293 57.724 56.400 0.052 0.000 0.799 464 E CB -0.057 29.733 29.700 0.150 0.000 0.748 464 E HN 0.334 nan 8.360 nan 0.000 0.449 465 R N 0.082 120.579 120.500 -0.005 0.000 2.081 465 R HA -0.161 4.176 4.340 -0.004 0.000 0.235 465 R C 2.483 178.736 176.300 -0.079 0.000 1.131 465 R CA 1.419 57.500 56.100 -0.032 0.000 0.960 465 R CB -0.253 30.029 30.300 -0.030 0.000 0.856 465 R HN 0.285 nan 8.270 nan 0.000 0.436 466 L N -0.330 120.814 121.223 -0.133 0.000 2.095 466 L HA -0.056 4.282 4.340 -0.004 0.000 0.204 466 L C 1.563 178.171 176.870 -0.436 0.000 1.080 466 L CA 1.746 56.410 54.840 -0.294 0.000 0.759 466 L CB -0.121 41.697 42.059 -0.402 0.000 0.914 466 L HN 0.280 nan 8.230 nan 0.000 0.439 467 H N -1.196 117.814 119.070 -0.100 0.000 2.885 467 H HA 0.472 5.025 4.556 -0.004 0.000 0.260 467 H C 0.953 176.201 175.328 -0.133 0.000 0.985 467 H CA 0.576 56.551 56.048 -0.122 0.000 1.210 467 H CB 0.441 30.093 29.762 -0.184 0.000 1.466 467 H HN 0.295 nan 8.280 nan 0.000 0.493 468 G N 0.809 109.586 108.800 -0.039 0.000 2.699 468 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.686 468 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.686 468 G C 0.669 175.494 174.900 -0.124 0.000 1.301 468 G CA -0.175 44.896 45.100 -0.048 0.000 0.816 468 G HN 0.196 nan 8.290 nan 0.000 0.595 469 L N 1.030 122.238 121.223 -0.025 0.000 2.127 469 L HA -0.134 4.203 4.340 -0.004 0.000 0.211 469 L C 3.251 180.104 176.870 -0.028 0.000 1.089 469 L CA 2.365 57.238 54.840 0.056 0.000 0.757 469 L CB -0.563 41.614 42.059 0.195 0.000 0.899 469 L HN 1.001 nan 8.230 nan 0.000 0.434 470 S N 0.166 115.836 115.700 -0.050 0.000 2.465 470 S HA -0.191 4.276 4.470 -0.004 0.000 0.241 470 S C 2.048 176.552 174.600 -0.160 0.000 1.000 470 S CA 0.859 59.023 58.200 -0.060 0.000 0.964 470 S CB -0.388 62.776 63.200 -0.060 0.000 0.763 470 S HN 0.383 nan 8.310 nan 0.000 0.512 471 A N 0.685 123.304 122.820 -0.336 0.000 2.070 471 A HA 0.181 4.499 4.320 -0.004 0.000 0.220 471 A C 1.655 179.003 177.584 -0.394 0.000 1.159 471 A CA 0.920 52.678 52.037 -0.465 0.000 0.656 471 A CB -0.889 17.728 19.000 -0.639 0.000 0.800 471 A HN 0.686 nan 8.150 nan 0.000 0.453 472 F N -0.168 119.797 119.950 0.024 0.000 2.776 472 F HA 0.051 4.576 4.527 -0.005 0.000 0.300 472 F C 1.840 177.683 175.800 0.072 0.000 1.116 472 F CA 0.586 58.626 58.000 0.067 0.000 1.375 472 F CB 0.432 39.521 39.000 0.149 0.000 1.109 472 F HN 0.286 nan 8.300 nan 0.000 0.585 473 S N -0.691 115.103 115.700 0.157 0.000 2.819 473 S HA 0.312 4.779 4.470 -0.004 0.000 0.249 473 S C 0.026 174.696 174.600 0.118 0.000 1.030 473 S CA -0.451 57.839 58.200 0.149 0.000 1.052 473 S CB -0.665 62.617 63.200 0.137 0.000 1.017 473 S HN 0.058 nan 8.310 nan 0.000 0.576 474 L N 4.329 125.540 121.223 -0.020 0.000 2.485 474 L HA 0.374 4.711 4.340 -0.004 0.000 0.275 474 L C 0.842 177.637 176.870 -0.124 0.000 1.207 474 L CA 0.110 54.830 54.840 -0.201 0.000 0.855 474 L CB 0.080 41.859 42.059 -0.467 0.000 1.114 474 L HN 0.583 nan 8.230 nan 0.000 0.485 475 H N -0.221 118.675 119.070 -0.290 0.000 2.933 475 H HA 0.259 4.812 4.556 -0.004 0.000 0.310 475 H C -0.359 174.860 175.328 -0.181 0.000 1.351 475 H CA -0.934 55.021 56.048 -0.155 0.000 1.137 475 H CB 1.421 31.181 29.762 -0.004 0.000 1.853 475 H HN 0.463 nan 8.280 nan 0.000 0.539 476 S N -0.059 115.651 115.700 0.016 0.000 3.667 476 S HA -0.204 4.264 4.470 -0.004 0.000 0.405 476 S C -0.516 174.087 174.600 0.005 0.000 0.913 476 S CA 0.416 58.630 58.200 0.024 0.000 1.288 476 S CB -2.431 60.712 63.200 -0.094 0.000 0.905 476 S HN 0.477 nan 8.310 nan 0.000 0.550 477 Y N 1.695 122.020 120.300 0.043 0.000 2.296 477 Y HA 0.345 4.893 4.550 -0.004 0.000 0.343 477 Y C 1.398 177.342 175.900 0.073 0.000 1.292 477 Y CA 0.339 58.471 58.100 0.053 0.000 1.490 477 Y CB 0.372 38.858 38.460 0.043 0.000 1.359 477 Y HN 0.530 nan 8.280 nan 0.000 0.599 478 S N 2.366 118.217 115.700 0.251 0.000 2.592 478 S HA 0.140 4.607 4.470 -0.004 0.000 0.271 478 S C -1.751 172.928 174.600 0.132 0.000 1.326 478 S CA -1.110 57.180 58.200 0.150 0.000 1.024 478 S CB 1.207 64.471 63.200 0.106 0.000 0.921 478 S HN 0.519 nan 8.310 nan 0.000 0.527 479 P HA -0.031 nan 4.420 nan 0.000 0.217 479 P C 1.640 178.976 177.300 0.061 0.000 1.150 479 P CA 1.797 64.942 63.100 0.074 0.000 0.832 479 P CB -0.628 31.108 31.700 0.059 0.000 0.787 480 G N 0.340 109.172 108.800 0.054 0.000 2.418 480 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.217 480 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.217 480 G C 1.693 176.617 174.900 0.040 0.000 1.158 480 G CA 0.968 46.090 45.100 0.037 0.000 0.771 480 G HN 0.305 nan 8.290 nan 0.000 0.545 481 E N 0.636 120.878 120.200 0.069 0.000 2.046 481 E HA -0.020 4.327 4.350 -0.004 0.000 0.190 481 E C 2.428 179.065 176.600 0.063 0.000 0.982 481 E CA 0.685 57.136 56.400 0.085 0.000 0.800 481 E CB -0.388 29.414 29.700 0.170 0.000 0.756 481 E HN 0.481 nan 8.360 nan 0.000 0.449 482 I N 0.920 121.532 120.570 0.069 0.000 2.226 482 I HA -0.278 3.889 4.170 -0.004 0.000 0.245 482 I C 1.883 178.017 176.117 0.028 0.000 1.100 482 I CA 1.097 62.422 61.300 0.041 0.000 1.374 482 I CB -0.426 37.613 38.000 0.064 0.000 1.057 482 I HN 0.169 nan 8.210 nan 0.000 0.413 483 N N 0.705 119.424 118.700 0.031 0.000 2.244 483 N HA -0.185 4.553 4.740 -0.004 0.000 0.183 483 N C 1.890 177.402 175.510 0.004 0.000 1.016 483 N CA 1.024 54.086 53.050 0.020 0.000 0.866 483 N CB -0.393 38.107 38.487 0.022 0.000 0.980 483 N HN 0.379 nan 8.380 nan 0.000 0.430 484 R N 0.983 121.480 120.500 -0.005 0.000 2.075 484 R HA -0.019 4.318 4.340 -0.004 0.000 0.232 484 R C 1.865 178.132 176.300 -0.055 0.000 1.126 484 R CA 0.936 57.017 56.100 -0.033 0.000 0.963 484 R CB -0.170 30.104 30.300 -0.044 0.000 0.858 484 R HN -0.074 nan 8.270 nan 0.000 0.435 485 V N 1.234 121.121 119.914 -0.045 0.000 2.295 485 V HA -0.224 3.893 4.120 -0.004 0.000 0.246 485 V C 2.518 178.594 176.094 -0.030 0.000 1.049 485 V CA 1.956 64.220 62.300 -0.059 0.000 1.024 485 V CB -0.758 31.059 31.823 -0.010 0.000 0.648 485 V HN 0.579 nan 8.190 nan 0.000 0.447 486 A N -0.444 122.374 122.820 -0.003 0.000 1.902 486 A HA -0.217 4.100 4.320 -0.004 0.000 0.217 486 A C 2.492 180.081 177.584 0.009 0.000 1.181 486 A CA 2.341 54.388 52.037 0.016 0.000 0.623 486 A CB -0.743 18.273 19.000 0.026 0.000 0.818 486 A HN 0.510 nan 8.150 nan 0.000 0.443 487 S N -1.175 114.524 115.700 -0.002 0.000 2.356 487 S HA -0.222 4.245 4.470 -0.004 0.000 0.223 487 S C 2.068 176.663 174.600 -0.008 0.000 1.032 487 S CA 1.285 59.485 58.200 -0.001 0.000 1.005 487 S CB -0.950 62.247 63.200 -0.006 0.000 0.867 487 S HN 0.800 nan 8.310 nan 0.000 0.449 488 C N 2.203 121.482 119.300 -0.035 0.000 2.413 488 C HA -0.042 4.416 4.460 -0.004 0.000 0.277 488 C C 2.425 177.398 174.990 -0.028 0.000 1.265 488 C CA 0.637 59.625 59.018 -0.050 0.000 1.752 488 C CB -1.695 25.976 27.740 -0.114 0.000 1.998 488 C HN 0.561 nan 8.230 nan 0.000 0.489 489 L N 0.266 121.480 121.223 -0.014 0.000 2.046 489 L HA -0.125 4.212 4.340 -0.004 0.000 0.208 489 L C 3.035 179.906 176.870 0.002 0.000 1.077 489 L CA 1.842 56.689 54.840 0.012 0.000 0.747 489 L CB -0.903 41.191 42.059 0.059 0.000 0.896 489 L HN 0.364 nan 8.230 nan 0.000 0.432 490 R N 0.377 120.886 120.500 0.014 0.000 2.081 490 R HA -0.203 4.134 4.340 -0.004 0.000 0.235 490 R C 2.365 178.692 176.300 0.046 0.000 1.131 490 R CA 1.518 57.632 56.100 0.023 0.000 0.960 490 R CB -0.310 30.010 30.300 0.034 0.000 0.856 490 R HN 0.306 nan 8.270 nan 0.000 0.436 491 K N 1.123 121.554 120.400 0.052 0.000 2.057 491 K HA -0.108 4.209 4.320 -0.004 0.000 0.207 491 K C 1.737 178.440 176.600 0.171 0.000 1.049 491 K CA 1.220 57.569 56.287 0.103 0.000 0.931 491 K CB 0.061 32.596 32.500 0.058 0.000 0.714 491 K HN 0.168 nan 8.250 nan 0.000 0.440 492 L N -0.171 121.081 121.223 0.048 0.000 2.567 492 L HA 0.164 4.502 4.340 -0.004 0.000 0.225 492 L C 0.834 177.533 176.870 -0.285 0.000 1.119 492 L CA 0.391 55.239 54.840 0.014 0.000 0.871 492 L CB 0.107 42.172 42.059 0.009 0.000 1.036 492 L HN 0.546 nan 8.230 nan 0.000 0.459 493 G N 1.741 110.242 108.800 -0.499 0.000 2.272 493 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.280 493 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.280 493 G C 0.066 174.817 174.900 -0.248 0.000 1.067 493 G CA 0.352 45.032 45.100 -0.701 0.000 0.902 493 G HN 0.276 nan 8.290 nan 0.000 0.500 494 V N -2.537 117.328 119.914 -0.082 0.000 2.532 494 V HA 0.880 4.997 4.120 -0.004 0.000 0.295 494 V C -1.623 174.546 176.094 0.125 0.000 1.041 494 V CA -2.879 59.464 62.300 0.071 0.000 0.926 494 V CB 1.766 33.675 31.823 0.143 0.000 0.992 494 V HN 0.072 nan 8.190 nan 0.000 0.457 495 P HA 0.155 nan 4.420 nan 0.000 0.264 495 P C -2.477 174.925 177.300 0.170 0.000 1.179 495 P CA -0.322 62.790 63.100 0.020 0.000 0.763 495 P CB -0.266 31.254 31.700 -0.301 0.000 0.806 496 P HA 0.020 nan 4.420 nan 0.000 0.271 496 P C 0.846 178.300 177.300 0.256 0.000 1.244 496 P CA 0.017 63.205 63.100 0.147 0.000 0.793 496 P CB 0.733 32.477 31.700 0.072 0.000 0.984 497 L N -0.230 121.159 121.223 0.276 0.000 2.261 497 L HA -0.188 4.150 4.340 -0.004 0.000 0.216 497 L C 2.781 179.819 176.870 0.279 0.000 1.114 497 L CA 1.421 56.463 54.840 0.338 0.000 0.777 497 L CB -0.630 41.541 42.059 0.187 0.000 0.910 497 L HN 0.350 nan 8.230 nan 0.000 0.440 498 R N -0.380 120.221 120.500 0.168 0.000 2.073 498 R HA -0.131 4.206 4.340 -0.004 0.000 0.234 498 R C 2.187 178.557 176.300 0.118 0.000 1.134 498 R CA 1.287 57.463 56.100 0.127 0.000 0.952 498 R CB -0.759 29.576 30.300 0.059 0.000 0.850 498 R HN 0.102 nan 8.270 nan 0.000 0.433 499 V N -1.062 118.867 119.914 0.025 0.000 2.407 499 V HA -0.259 3.858 4.120 -0.004 0.000 0.248 499 V C 1.685 177.729 176.094 -0.084 0.000 1.055 499 V CA 1.779 64.020 62.300 -0.098 0.000 1.049 499 V CB -0.537 31.098 31.823 -0.312 0.000 0.662 499 V HN 0.433 nan 8.190 nan 0.000 0.455 500 W N 0.074 121.476 121.300 0.170 0.000 2.388 500 W HA -0.083 4.574 4.660 -0.005 0.000 0.294 500 W C 2.736 179.452 176.519 0.330 0.000 1.212 500 W CA 1.339 58.819 57.345 0.226 0.000 1.271 500 W CB -0.281 29.307 29.460 0.213 0.000 1.126 500 W HN 0.052 nan 8.180 nan 0.000 0.535 501 R N -0.298 120.530 120.500 0.546 0.000 2.096 501 R HA -0.228 4.110 4.340 -0.004 0.000 0.235 501 R C 2.098 178.552 176.300 0.255 0.000 1.127 501 R CA 2.056 58.463 56.100 0.512 0.000 0.968 501 R CB -0.626 29.943 30.300 0.448 0.000 0.861 501 R HN 0.227 nan 8.270 nan 0.000 0.440 502 H N 0.368 119.502 119.070 0.107 0.000 2.326 502 H HA 0.026 4.579 4.556 -0.004 0.000 0.301 502 H C 1.910 177.230 175.328 -0.013 0.000 1.081 502 H CA 1.944 58.001 56.048 0.015 0.000 1.334 502 H CB 0.107 29.860 29.762 -0.015 0.000 1.385 502 H HN 0.127 nan 8.280 nan 0.000 0.504 503 R N -0.265 120.222 120.500 -0.021 0.000 2.120 503 R HA -0.036 4.302 4.340 -0.004 0.000 0.234 503 R C 2.425 178.678 176.300 -0.079 0.000 1.123 503 R CA 0.933 56.978 56.100 -0.092 0.000 0.975 503 R CB -0.189 30.100 30.300 -0.018 0.000 0.866 503 R HN 0.378 nan 8.270 nan 0.000 0.446 504 A N 1.094 123.923 122.820 0.015 0.000 1.968 504 A HA -0.107 4.210 4.320 -0.004 0.000 0.217 504 A C 1.981 179.342 177.584 -0.372 0.000 1.169 504 A CA 0.838 52.783 52.037 -0.152 0.000 0.638 504 A CB -0.232 18.737 19.000 -0.052 0.000 0.812 504 A HN 0.179 nan 8.150 nan 0.000 0.446 505 R N -0.572 119.757 120.500 -0.285 0.000 2.081 505 R HA -0.110 4.227 4.340 -0.004 0.000 0.235 505 R C 2.584 178.717 176.300 -0.278 0.000 1.131 505 R CA 1.495 57.430 56.100 -0.275 0.000 0.960 505 R CB -0.470 29.715 30.300 -0.192 0.000 0.856 505 R HN 0.560 nan 8.270 nan 0.000 0.436 506 S N 0.368 115.894 115.700 -0.290 0.000 2.345 506 S HA -0.095 4.372 4.470 -0.004 0.000 0.220 506 S C 2.094 176.546 174.600 -0.247 0.000 1.031 506 S CA 1.207 59.257 58.200 -0.249 0.000 0.996 506 S CB -0.141 62.910 63.200 -0.248 0.000 0.882 506 S HN 0.099 nan 8.310 nan 0.000 0.445 507 V N 2.540 122.270 119.914 -0.306 0.000 2.332 507 V HA -0.185 3.932 4.120 -0.004 0.000 0.248 507 V C 2.695 178.533 176.094 -0.427 0.000 1.055 507 V CA 2.337 64.421 62.300 -0.360 0.000 1.038 507 V CB -0.835 30.684 31.823 -0.506 0.000 0.651 507 V HN 0.500 nan 8.190 nan 0.000 0.450 508 R N 0.160 120.347 120.500 -0.522 0.000 2.073 508 R HA -0.170 4.168 4.340 -0.004 0.000 0.234 508 R C 2.335 178.513 176.300 -0.203 0.000 1.134 508 R CA 1.727 57.605 56.100 -0.370 0.000 0.952 508 R CB -0.491 29.617 30.300 -0.319 0.000 0.850 508 R HN 0.473 nan 8.270 nan 0.000 0.433 509 A N 1.259 123.967 122.820 -0.186 0.000 1.883 509 A HA -0.189 4.128 4.320 -0.004 0.000 0.217 509 A C 2.193 179.718 177.584 -0.098 0.000 1.186 509 A CA 1.645 53.607 52.037 -0.125 0.000 0.624 509 A CB -0.525 18.403 19.000 -0.120 0.000 0.822 509 A HN 0.400 nan 8.150 nan 0.000 0.444 510 R N -0.648 119.788 120.500 -0.107 0.000 2.127 510 R HA -0.059 4.278 4.340 -0.004 0.000 0.238 510 R C 2.003 178.280 176.300 -0.039 0.000 1.134 510 R CA 1.424 57.482 56.100 -0.069 0.000 0.975 510 R CB -0.478 29.779 30.300 -0.071 0.000 0.865 510 R HN 0.528 nan 8.270 nan 0.000 0.447 511 L N -0.125 121.070 121.223 -0.047 0.000 2.072 511 L HA -0.145 4.193 4.340 -0.004 0.000 0.205 511 L C 2.067 178.939 176.870 0.003 0.000 1.079 511 L CA 0.648 55.492 54.840 0.006 0.000 0.752 511 L CB -0.299 41.774 42.059 0.023 0.000 0.906 511 L HN 0.113 nan 8.230 nan 0.000 0.436 512 L N -0.516 120.692 121.223 -0.026 0.000 2.046 512 L HA -0.172 4.165 4.340 -0.004 0.000 0.208 512 L C 2.667 179.527 176.870 -0.017 0.000 1.077 512 L CA 1.484 56.310 54.840 -0.023 0.000 0.747 512 L CB -0.751 41.282 42.059 -0.044 0.000 0.896 512 L HN 0.093 nan 8.230 nan 0.000 0.432 513 S N -1.063 114.623 115.700 -0.023 0.000 2.440 513 S HA -0.233 4.234 4.470 -0.004 0.000 0.238 513 S C 1.846 176.442 174.600 -0.006 0.000 1.010 513 S CA 1.074 59.263 58.200 -0.018 0.000 0.972 513 S CB -0.215 62.971 63.200 -0.024 0.000 0.774 513 S HN 0.540 nan 8.310 nan 0.000 0.501 514 Q N -0.084 119.718 119.800 0.003 0.000 2.398 514 Q HA 0.248 4.586 4.340 -0.004 0.000 0.204 514 Q C 1.294 177.304 176.000 0.017 0.000 0.932 514 Q CA 0.286 56.097 55.803 0.013 0.000 0.916 514 Q CB 0.094 28.848 28.738 0.026 0.000 1.024 514 Q HN 0.547 nan 8.270 nan 0.000 0.504 515 G N 0.161 108.971 108.800 0.016 0.000 2.752 515 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.234 515 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.234 515 G C 0.441 175.358 174.900 0.029 0.000 1.367 515 G CA -0.313 44.797 45.100 0.018 0.000 0.879 515 G HN 0.729 nan 8.290 nan 0.000 0.563 516 G N -1.070 107.747 108.800 0.028 0.000 2.574 516 G HA2 -0.161 3.796 3.960 -0.004 0.000 0.282 516 G HA3 -0.161 3.796 3.960 -0.004 0.000 0.282 516 G C 1.241 176.167 174.900 0.044 0.000 1.257 516 G CA 1.376 46.495 45.100 0.033 0.000 0.956 516 G HN 1.531 nan 8.290 nan 0.000 0.560 517 R N 0.087 120.616 120.500 0.048 0.000 2.105 517 R HA -0.023 4.315 4.340 -0.004 0.000 0.239 517 R C 3.111 179.462 176.300 0.086 0.000 1.135 517 R CA 2.343 58.478 56.100 0.060 0.000 0.967 517 R CB -1.434 28.902 30.300 0.060 0.000 0.861 517 R HN 0.898 nan 8.270 nan 0.000 0.442 518 A N 1.430 124.304 122.820 0.090 0.000 1.902 518 A HA -0.055 4.262 4.320 -0.004 0.000 0.217 518 A C 2.422 180.065 177.584 0.098 0.000 1.181 518 A CA 1.801 53.909 52.037 0.119 0.000 0.623 518 A CB -0.541 18.519 19.000 0.099 0.000 0.818 518 A HN 0.349 nan 8.150 nan 0.000 0.443 519 A N -1.179 121.680 122.820 0.065 0.000 1.969 519 A HA -0.046 4.272 4.320 -0.004 0.000 0.218 519 A C 2.261 179.880 177.584 0.060 0.000 1.169 519 A CA 2.158 54.222 52.037 0.045 0.000 0.635 519 A CB -1.131 17.886 19.000 0.028 0.000 0.810 519 A HN 0.425 nan 8.150 nan 0.000 0.445 520 T N -0.764 113.840 114.554 0.083 0.000 2.708 520 T HA -0.190 4.157 4.350 -0.004 0.000 0.266 520 T C 1.909 176.690 174.700 0.136 0.000 1.037 520 T CA 1.650 63.829 62.100 0.131 0.000 1.146 520 T CB -0.638 68.275 68.868 0.076 0.000 0.865 520 T HN 0.584 nan 8.240 nan 0.000 0.435 521 C N 1.290 120.644 119.300 0.091 0.000 2.429 521 C HA 0.030 4.487 4.460 -0.004 0.000 0.277 521 C C 3.074 178.097 174.990 0.054 0.000 1.262 521 C CA 0.486 59.532 59.018 0.047 0.000 1.733 521 C CB -1.536 26.278 27.740 0.125 0.000 2.010 521 C HN 0.739 nan 8.230 nan 0.000 0.483 522 G N 0.176 109.032 108.800 0.093 0.000 2.421 522 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.216 522 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.216 522 G C 1.635 176.552 174.900 0.028 0.000 1.171 522 G CA 1.148 46.309 45.100 0.101 0.000 0.775 522 G HN 0.638 nan 8.290 nan 0.000 0.543 523 K N -0.786 119.592 120.400 -0.038 0.000 2.026 523 K HA -0.103 4.214 4.320 -0.004 0.000 0.208 523 K C 2.239 178.631 176.600 -0.347 0.000 1.048 523 K CA 1.314 57.487 56.287 -0.190 0.000 0.929 523 K CB -0.285 32.078 32.500 -0.228 0.000 0.713 523 K HN 0.419 nan 8.250 nan 0.000 0.439 524 Y N 0.706 120.836 120.300 -0.284 0.000 2.201 524 Y HA 0.005 4.552 4.550 -0.004 0.000 0.292 524 Y C 2.091 177.719 175.900 -0.452 0.000 1.119 524 Y CA 0.775 58.542 58.100 -0.555 0.000 1.127 524 Y CB -0.123 37.681 38.460 -1.093 0.000 1.019 524 Y HN -0.062 nan 8.280 nan 0.000 0.514 525 L N -1.660 119.407 121.223 -0.259 0.000 2.201 525 L HA -0.141 4.197 4.340 -0.004 0.000 0.212 525 L C 0.674 177.227 176.870 -0.529 0.000 1.105 525 L CA 1.396 56.012 54.840 -0.373 0.000 0.775 525 L CB -0.349 41.281 42.059 -0.715 0.000 0.913 525 L HN 0.194 nan 8.230 nan 0.000 0.440 526 F N -1.649 118.237 119.950 -0.107 0.000 2.764 526 F HA 0.178 4.702 4.527 -0.005 0.000 0.310 526 F C 1.624 177.139 175.800 -0.476 0.000 1.124 526 F CA -0.268 57.493 58.000 -0.400 0.000 1.252 526 F CB -0.504 38.235 39.000 -0.435 0.000 1.010 526 F HN 0.009 nan 8.300 nan 0.000 0.518 527 N N 1.083 119.722 118.700 -0.102 0.000 2.364 527 N HA -0.176 4.562 4.740 -0.004 0.000 0.183 527 N C 1.947 177.445 175.510 -0.019 0.000 1.022 527 N CA 1.356 54.355 53.050 -0.084 0.000 0.883 527 N CB -0.058 38.393 38.487 -0.060 0.000 0.965 527 N HN 0.602 nan 8.380 nan 0.000 0.438 528 W N -0.082 121.255 121.300 0.062 0.000 2.465 528 W HA 0.123 4.780 4.660 -0.004 0.000 0.268 528 W C 1.455 178.029 176.519 0.092 0.000 1.242 528 W CA 0.584 57.976 57.345 0.078 0.000 1.248 528 W CB -0.588 28.927 29.460 0.093 0.000 1.118 528 W HN -0.000 nan 8.180 nan 0.000 0.587 529 A N 1.981 124.409 122.820 -0.653 0.000 2.123 529 A HA 0.141 4.459 4.320 -0.004 0.000 0.214 529 A C 1.469 178.921 177.584 -0.221 0.000 1.152 529 A CA 0.903 52.582 52.037 -0.597 0.000 0.728 529 A CB -1.084 17.302 19.000 -1.024 0.000 0.814 529 A HN 0.147 nan 8.150 nan 0.000 0.464 530 V N -1.962 117.852 119.914 -0.167 0.000 3.672 530 V HA 0.298 4.415 4.120 -0.004 0.000 0.301 530 V C 0.427 176.496 176.094 -0.042 0.000 1.123 530 V CA -0.379 61.862 62.300 -0.098 0.000 1.210 530 V CB -0.376 31.397 31.823 -0.083 0.000 1.089 530 V HN 1.126 nan 8.190 nan 0.000 0.491 531 K N 0.000 120.378 120.400 -0.037 0.000 2.780 531 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 531 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 531 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 531 K HN 0.000 nan 8.250 nan 0.000 0.543