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 3iac_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATFXTEDFLL KNDIARTLYH KYAAPXPIYD FHCHLSPQEI ADDRRFDNLG DATA SEQUENCE QIWLEGDHYK WRALRSAGVD ESLITGKETS DYEKYXAWAN TVPKTLGNPL DATA SEQUENCE YHWTHLELRR PFGITGTLFG PDTAESIWTQ CNEKLATPAF SARGIXQQXN DATA SEQUENCE VRXVGTTDDP IDSLEYHRQI AADDSIDIEV APSWRPDKVF KIELDGFVDY DATA SEQUENCE LRKLEAAADV SITRFDDLRQ ALTRRLDHFA ACGCRASDHG IETLRFAPVP DATA SEQUENCE DDAQLDAILG KRLAGETLSE LEIAQFTTAV LVWLGRQYAA RGWVXQLHIG DATA SEQUENCE AIRNNNTRXF RLLGPDTGFD SIGDNNISWA LSRLLDSXDV TNELPKTILY DATA SEQUENCE CLNPRDNEVL ATXIGNFQGP GIAGKVQFGS GWWFNDQKDG XLRQLEQLSQ DATA SEQUENCE XGLLSQFVGX LTDSRSFLSY TRHEYFRRIL CNLLGQWAQD GEIPDDEAXL DATA SEQUENCE SRXVQDICFN NAQRYFTIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.638 177.584 0.089 0.000 1.274 2 A CA 0.000 52.076 52.037 0.065 0.000 0.836 2 A CB 0.000 19.029 19.000 0.049 0.000 0.831 3 T N 1.394 116.010 114.554 0.102 0.000 2.770 3 T HA 0.584 4.933 4.350 -0.001 0.000 0.283 3 T C -0.506 174.299 174.700 0.174 0.000 0.988 3 T CA -0.248 61.924 62.100 0.121 0.000 0.957 3 T CB 1.019 69.934 68.868 0.078 0.000 0.930 3 T HN 0.407 nan 8.240 nan 0.000 0.443 7 E N 0.425 120.668 120.200 0.072 0.000 2.478 7 E HA 0.024 4.373 4.350 -0.001 0.000 0.198 7 E C 0.243 176.989 176.600 0.243 0.000 1.046 7 E CA 0.670 57.164 56.400 0.156 0.000 0.870 7 E CB -0.140 29.649 29.700 0.148 0.000 0.818 7 E HN 0.510 nan 8.360 nan 0.000 0.527 8 D N -0.060 120.444 120.400 0.173 0.000 2.427 8 D HA -0.003 4.637 4.640 -0.001 0.000 0.224 8 D C 0.034 176.368 176.300 0.056 0.000 1.157 8 D CA -0.364 53.727 54.000 0.151 0.000 0.828 8 D CB -0.462 40.418 40.800 0.133 0.000 0.974 8 D HN 0.019 nan 8.370 nan 0.000 0.498 9 F N 1.764 121.645 119.950 -0.114 0.000 2.580 9 F HA -0.112 4.414 4.527 -0.001 0.000 0.398 9 F C 1.328 177.007 175.800 -0.202 0.000 1.023 9 F CA 0.294 58.195 58.000 -0.165 0.000 1.188 9 F CB 0.165 39.047 39.000 -0.197 0.000 1.005 9 F HN 0.069 nan 8.300 nan 0.000 0.546 10 L N 4.090 124.933 121.223 -0.634 0.000 5.051 10 L HA -0.294 4.045 4.340 -0.001 0.000 0.432 10 L C -0.376 176.276 176.870 -0.364 0.000 1.055 10 L CA 0.202 54.668 54.840 -0.623 0.000 1.095 10 L CB -1.933 39.593 42.059 -0.888 0.000 1.957 10 L HN 0.529 nan 8.230 nan 0.000 0.727 11 L N 0.770 121.845 121.223 -0.247 0.000 2.264 11 L HA 0.243 4.582 4.340 -0.001 0.000 0.287 11 L C 1.108 177.924 176.870 -0.090 0.000 1.039 11 L CA -0.080 54.663 54.840 -0.161 0.000 0.829 11 L CB 1.055 43.043 42.059 -0.118 0.000 1.211 11 L HN 0.081 nan 8.230 nan 0.000 0.427 12 K N 2.229 122.575 120.400 -0.089 0.000 2.399 12 K HA 0.158 4.477 4.320 -0.001 0.000 0.204 12 K C -0.460 176.124 176.600 -0.026 0.000 1.023 12 K CA -0.159 56.097 56.287 -0.052 0.000 1.127 12 K CB 0.226 32.689 32.500 -0.063 0.000 0.856 12 K HN 0.690 nan 8.250 nan 0.000 0.514 13 N N -1.719 116.970 118.700 -0.019 0.000 2.591 13 N HA 0.119 4.858 4.740 -0.001 0.000 0.263 13 N C -0.473 175.047 175.510 0.017 0.000 1.308 13 N CA -0.715 52.336 53.050 0.001 0.000 0.837 13 N CB 1.023 39.509 38.487 -0.002 0.000 1.548 13 N HN -0.339 nan 8.380 nan 0.000 0.493 14 D N 0.458 120.874 120.400 0.028 0.000 2.123 14 D HA -0.088 4.552 4.640 -0.001 0.000 0.196 14 D C 1.488 177.819 176.300 0.052 0.000 0.992 14 D CA 1.342 55.366 54.000 0.041 0.000 0.833 14 D CB -0.060 40.762 40.800 0.037 0.000 0.954 14 D HN 0.601 nan 8.370 nan 0.000 0.455 15 I N 1.149 121.747 120.570 0.047 0.000 2.286 15 I HA -0.248 3.921 4.170 -0.001 0.000 0.248 15 I C 2.521 178.674 176.117 0.060 0.000 1.115 15 I CA 0.950 62.286 61.300 0.059 0.000 1.392 15 I CB -0.228 37.806 38.000 0.056 0.000 1.065 15 I HN -0.078 nan 8.210 nan 0.000 0.418 16 A N 1.067 123.905 122.820 0.030 0.000 1.877 16 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 16 A C 2.410 180.025 177.584 0.053 0.000 1.186 16 A CA 1.504 53.547 52.037 0.011 0.000 0.620 16 A CB -0.560 18.412 19.000 -0.048 0.000 0.822 16 A HN 0.315 nan 8.150 nan 0.000 0.443 17 R N -0.957 119.590 120.500 0.079 0.000 2.081 17 R HA -0.091 4.248 4.340 -0.001 0.000 0.235 17 R C 2.288 178.714 176.300 0.211 0.000 1.131 17 R CA 1.849 58.057 56.100 0.180 0.000 0.960 17 R CB -0.812 29.602 30.300 0.191 0.000 0.856 17 R HN 0.530 nan 8.270 nan 0.000 0.436 18 T N 1.704 116.333 114.554 0.125 0.000 2.737 18 T HA -0.070 4.279 4.350 -0.001 0.000 0.265 18 T C 1.931 176.651 174.700 0.033 0.000 1.038 18 T CA 1.021 63.164 62.100 0.071 0.000 1.144 18 T CB -0.172 68.741 68.868 0.074 0.000 0.866 18 T HN 0.110 nan 8.240 nan 0.000 0.434 19 L N -0.408 120.888 121.223 0.121 0.000 2.012 19 L HA -0.139 4.201 4.340 -0.001 0.000 0.210 19 L C 2.414 179.341 176.870 0.094 0.000 1.073 19 L CA 1.776 56.734 54.840 0.197 0.000 0.748 19 L CB -0.613 41.548 42.059 0.170 0.000 0.891 19 L HN 0.283 nan 8.230 nan 0.000 0.431 20 Y N 0.121 120.383 120.300 -0.064 0.000 2.133 20 Y HA -0.250 4.299 4.550 -0.001 0.000 0.287 20 Y C 2.894 178.674 175.900 -0.200 0.000 1.134 20 Y CA 1.712 59.715 58.100 -0.162 0.000 1.133 20 Y CB -0.299 37.982 38.460 -0.299 0.000 0.987 20 Y HN 0.166 nan 8.280 nan 0.000 0.502 21 H N -0.193 118.820 119.070 -0.095 0.000 2.462 21 H HA -0.029 4.527 4.556 -0.001 0.000 0.292 21 H C 1.738 176.893 175.328 -0.288 0.000 1.049 21 H CA 1.355 57.288 56.048 -0.191 0.000 1.334 21 H CB 0.263 30.013 29.762 -0.020 0.000 1.404 21 H HN 0.308 nan 8.280 nan 0.000 0.544 22 K N 0.107 120.333 120.400 -0.290 0.000 2.276 22 K HA 0.028 4.347 4.320 -0.001 0.000 0.198 22 K C 1.229 177.428 176.600 -0.669 0.000 1.052 22 K CA 0.651 56.589 56.287 -0.582 0.000 0.984 22 K CB 0.289 32.209 32.500 -0.967 0.000 0.836 22 K HN 0.336 nan 8.250 nan 0.000 0.490 23 Y N -0.841 119.421 120.300 -0.064 0.000 2.526 23 Y HA 0.336 4.885 4.550 -0.001 0.000 0.265 23 Y C 1.999 177.852 175.900 -0.078 0.000 1.092 23 Y CA 0.089 58.157 58.100 -0.052 0.000 1.277 23 Y CB -0.241 38.213 38.460 -0.010 0.000 1.228 23 Y HN -0.065 nan 8.280 nan 0.000 0.507 24 A N 0.367 123.164 122.820 -0.038 0.000 1.887 24 A HA 0.262 4.581 4.320 -0.001 0.000 0.210 24 A C 2.318 179.777 177.584 -0.210 0.000 1.221 24 A CA 1.210 53.204 52.037 -0.071 0.000 0.635 24 A CB -1.152 17.836 19.000 -0.021 0.000 0.881 24 A HN 0.250 nan 8.150 nan 0.000 0.456 25 A N 0.290 122.772 122.820 -0.562 0.000 1.917 25 A HA 0.039 4.358 4.320 -0.001 0.000 0.219 25 A C -0.408 177.055 177.584 -0.203 0.000 1.182 25 A CA 1.562 53.303 52.037 -0.493 0.000 0.633 25 A CB -1.922 16.654 19.000 -0.706 0.000 0.819 25 A HN 0.526 nan 8.150 nan 0.000 0.448 29 I N 0.415 120.913 120.570 -0.121 0.000 2.339 29 I HA 0.282 4.452 4.170 -0.001 0.000 0.290 29 I C -0.852 175.371 176.117 0.177 0.000 0.994 29 I CA -0.671 60.592 61.300 -0.062 0.000 1.191 29 I CB 1.283 39.035 38.000 -0.413 0.000 1.343 29 I HN 0.350 nan 8.210 nan 0.000 0.458 30 Y N 5.505 125.925 120.300 0.199 0.000 2.841 30 Y HA 0.245 4.794 4.550 -0.001 0.000 0.329 30 Y C -0.028 175.894 175.900 0.037 0.000 1.062 30 Y CA -0.708 57.455 58.100 0.106 0.000 1.281 30 Y CB 0.445 38.853 38.460 -0.088 0.000 1.147 30 Y HN 0.481 nan 8.280 nan 0.000 0.521 31 D N 4.906 125.251 120.400 -0.092 0.000 2.558 31 D HA 0.002 4.641 4.640 -0.001 0.000 0.221 31 D C 0.778 176.930 176.300 -0.248 0.000 1.143 31 D CA -0.168 53.775 54.000 -0.096 0.000 1.010 31 D CB -0.413 40.413 40.800 0.043 0.000 1.068 31 D HN 0.548 nan 8.370 nan 0.000 0.511 32 F N 0.683 120.526 119.950 -0.177 0.000 2.641 32 F HA 0.112 4.639 4.527 -0.001 0.000 0.298 32 F C 0.368 176.061 175.800 -0.179 0.000 1.146 32 F CA 0.019 57.777 58.000 -0.403 0.000 1.464 32 F CB -0.593 37.899 39.000 -0.846 0.000 1.101 32 F HN 0.218 nan 8.300 nan 0.000 0.585 33 H N 0.417 119.252 119.070 -0.392 0.000 3.149 33 H HA 0.492 5.047 4.556 -0.001 0.000 0.334 33 H C -1.008 174.103 175.328 -0.361 0.000 1.000 33 H CA -1.344 54.534 56.048 -0.283 0.000 1.415 33 H CB 1.075 30.748 29.762 -0.148 0.000 1.819 33 H HN 0.381 nan 8.280 nan 0.000 0.486 34 C N 3.155 121.966 119.300 -0.816 0.000 3.340 34 C HA 0.539 4.998 4.460 -0.001 0.000 0.333 34 C C -0.382 174.062 174.990 -0.910 0.000 1.464 34 C CA -0.715 57.858 59.018 -0.741 0.000 1.337 34 C CB 1.810 29.293 27.740 -0.429 0.000 1.740 34 C HN 0.956 nan 8.230 nan 0.000 0.450 35 H N 0.408 119.218 119.070 -0.434 0.000 2.492 35 H HA 0.366 4.922 4.556 -0.001 0.000 0.264 35 H C -0.118 175.026 175.328 -0.306 0.000 1.150 35 H CA -0.016 55.828 56.048 -0.340 0.000 0.962 35 H CB 0.249 29.810 29.762 -0.335 0.000 1.766 35 H HN 0.461 nan 8.280 nan 0.000 0.589 36 L N 1.339 122.396 121.223 -0.278 0.000 2.467 36 L HA 0.019 4.359 4.340 -0.001 0.000 0.270 36 L C 1.150 177.912 176.870 -0.179 0.000 1.205 36 L CA 0.037 54.678 54.840 -0.333 0.000 0.828 36 L CB 0.628 42.432 42.059 -0.425 0.000 1.101 36 L HN 0.133 nan 8.230 nan 0.000 0.479 37 S N 2.823 118.442 115.700 -0.136 0.000 2.455 37 S HA 0.195 4.664 4.470 -0.001 0.000 0.278 37 S C -1.536 173.012 174.600 -0.087 0.000 1.216 37 S CA -1.359 56.798 58.200 -0.072 0.000 1.055 37 S CB 0.912 64.091 63.200 -0.035 0.000 0.939 37 S HN 0.345 nan 8.310 nan 0.000 0.494 38 P HA -0.157 nan 4.420 nan 0.000 0.217 38 P C 1.460 178.573 177.300 -0.312 0.000 1.150 38 P CA 1.094 64.056 63.100 -0.229 0.000 0.832 38 P CB 0.052 31.579 31.700 -0.288 0.000 0.787 39 Q N 0.732 120.179 119.800 -0.588 0.000 2.124 39 Q HA -0.182 4.158 4.340 -0.001 0.000 0.202 39 Q C 1.856 177.593 176.000 -0.438 0.000 0.977 39 Q CA 1.811 56.982 55.803 -1.053 0.000 0.850 39 Q CB -1.411 26.430 28.738 -1.494 0.000 0.901 39 Q HN 0.258 nan 8.270 nan 0.000 0.429 40 E N 0.416 120.479 120.200 -0.228 0.000 2.153 40 E HA -0.119 4.230 4.350 -0.001 0.000 0.194 40 E C 2.005 178.561 176.600 -0.074 0.000 0.988 40 E CA 1.344 57.686 56.400 -0.097 0.000 0.811 40 E CB -0.168 29.596 29.700 0.106 0.000 0.746 40 E HN 0.511 nan 8.360 nan 0.000 0.466 41 I N 0.930 121.498 120.570 -0.004 0.000 2.233 41 I HA -0.203 3.966 4.170 -0.001 0.000 0.243 41 I C 2.597 178.669 176.117 -0.075 0.000 1.093 41 I CA 0.806 62.103 61.300 -0.005 0.000 1.380 41 I CB -0.339 37.680 38.000 0.033 0.000 1.067 41 I HN 0.054 nan 8.210 nan 0.000 0.413 42 A N 0.511 123.278 122.820 -0.089 0.000 1.902 42 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 42 A C 1.795 179.350 177.584 -0.048 0.000 1.181 42 A CA 2.029 54.043 52.037 -0.037 0.000 0.623 42 A CB -0.509 18.534 19.000 0.071 0.000 0.818 42 A HN 0.360 nan 8.150 nan 0.000 0.443 43 D N -0.786 119.557 120.400 -0.096 0.000 2.340 43 D HA 0.073 4.712 4.640 -0.001 0.000 0.220 43 D C -0.088 176.135 176.300 -0.127 0.000 1.039 43 D CA 0.810 54.752 54.000 -0.096 0.000 0.866 43 D CB -0.156 40.574 40.800 -0.118 0.000 0.913 43 D HN 0.423 nan 8.370 nan 0.000 0.523 44 D N 1.418 121.729 120.400 -0.148 0.000 2.812 44 D HA -0.239 4.400 4.640 -0.001 0.000 0.237 44 D C 0.034 176.192 176.300 -0.236 0.000 1.162 44 D CA 0.245 54.137 54.000 -0.180 0.000 0.740 44 D CB -0.988 39.733 40.800 -0.132 0.000 1.000 44 D HN 0.206 nan 8.370 nan 0.000 0.416 45 R N 0.744 121.051 120.500 -0.322 0.000 2.566 45 R HA 0.031 4.370 4.340 -0.001 0.000 0.273 45 R C 0.111 176.105 176.300 -0.511 0.000 0.981 45 R CA 0.071 55.899 56.100 -0.454 0.000 1.091 45 R CB 0.441 30.361 30.300 -0.632 0.000 0.924 45 R HN 0.164 nan 8.270 nan 0.000 0.411 46 R N 4.268 124.517 120.500 -0.418 0.000 2.338 46 R HA 0.243 4.582 4.340 -0.001 0.000 0.317 46 R C -1.404 174.689 176.300 -0.345 0.000 0.968 46 R CA -0.307 55.633 56.100 -0.266 0.000 0.849 46 R CB 0.564 30.779 30.300 -0.141 0.000 1.128 46 R HN 0.402 nan 8.270 nan 0.000 0.448 47 F N 2.923 122.843 119.950 -0.049 0.000 2.394 47 F HA 0.207 4.733 4.527 -0.001 0.000 0.340 47 F C 1.265 177.031 175.800 -0.056 0.000 1.105 47 F CA -0.240 57.741 58.000 -0.033 0.000 1.124 47 F CB 1.371 40.367 39.000 -0.007 0.000 1.145 47 F HN 0.565 nan 8.300 nan 0.000 0.505 48 D N 1.199 121.663 120.400 0.106 0.000 2.144 48 D HA -0.080 4.559 4.640 -0.001 0.000 0.200 48 D C 0.192 176.451 176.300 -0.069 0.000 0.978 48 D CA 1.390 55.399 54.000 0.016 0.000 0.833 48 D CB -0.108 40.710 40.800 0.030 0.000 0.961 48 D HN 0.656 nan 8.370 nan 0.000 0.470 49 N N -1.684 116.972 118.700 -0.074 0.000 2.927 49 N HA 0.085 4.825 4.740 -0.001 0.000 0.248 49 N C 0.087 175.421 175.510 -0.293 0.000 1.443 49 N CA -0.705 52.132 53.050 -0.355 0.000 0.870 49 N CB 1.141 39.341 38.487 -0.479 0.000 1.444 49 N HN -0.208 nan 8.380 nan 0.000 0.519 50 L N 0.353 121.236 121.223 -0.568 0.000 2.131 50 L HA 0.240 4.579 4.340 -0.001 0.000 0.210 50 L C 1.887 178.818 176.870 0.102 0.000 1.092 50 L CA 2.458 57.103 54.840 -0.325 0.000 0.759 50 L CB -1.059 40.703 42.059 -0.495 0.000 0.903 50 L HN 0.911 nan 8.230 nan 0.000 0.435 51 G N -1.551 107.408 108.800 0.265 0.000 2.402 51 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.216 51 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.216 51 G C 1.512 176.608 174.900 0.327 0.000 1.162 51 G CA 0.685 46.088 45.100 0.506 0.000 0.777 51 G HN 0.509 nan 8.290 nan 0.000 0.539 52 Q N -0.447 119.498 119.800 0.243 0.000 2.084 52 Q HA 0.017 4.357 4.340 -0.001 0.000 0.202 52 Q C 2.344 178.457 176.000 0.188 0.000 0.978 52 Q CA 1.084 57.030 55.803 0.239 0.000 0.844 52 Q CB -0.154 28.739 28.738 0.258 0.000 0.898 52 Q HN 0.571 nan 8.270 nan 0.000 0.426 53 I N -1.038 119.537 120.570 0.008 0.000 3.030 53 I HA -0.121 4.048 4.170 -0.001 0.000 0.270 53 I C 1.254 177.342 176.117 -0.047 0.000 1.211 53 I CA 0.366 61.445 61.300 -0.368 0.000 1.479 53 I CB 0.170 37.665 38.000 -0.843 0.000 1.105 53 I HN 0.374 nan 8.210 nan 0.000 0.447 54 W N 0.515 121.739 121.300 -0.125 0.000 2.850 54 W HA 0.174 4.833 4.660 -0.001 0.000 0.260 54 W C 2.005 178.435 176.519 -0.149 0.000 1.129 54 W CA 0.352 57.627 57.345 -0.115 0.000 1.587 54 W CB -0.378 29.059 29.460 -0.038 0.000 1.041 54 W HN -0.124 nan 8.180 nan 0.000 0.614 55 L N 0.670 121.940 121.223 0.078 0.000 1.963 55 L HA -0.306 4.034 4.340 -0.001 0.000 0.220 55 L C 2.429 179.174 176.870 -0.209 0.000 1.076 55 L CA 2.427 57.198 54.840 -0.115 0.000 0.772 55 L CB -1.269 40.872 42.059 0.137 0.000 0.892 55 L HN 0.052 nan 8.230 nan 0.000 0.435 56 E N -0.280 119.870 120.200 -0.083 0.000 2.097 56 E HA -0.175 4.175 4.350 -0.001 0.000 0.196 56 E C 1.559 177.650 176.600 -0.848 0.000 1.000 56 E CA 1.024 57.151 56.400 -0.454 0.000 0.804 56 E CB -0.205 29.391 29.700 -0.173 0.000 0.740 56 E HN 0.489 nan 8.360 nan 0.000 0.454 57 G N 0.974 109.450 108.800 -0.540 0.000 2.698 57 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.346 57 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.346 57 G C 0.277 174.722 174.900 -0.759 0.000 1.287 57 G CA 0.761 45.539 45.100 -0.537 0.000 0.990 57 G HN 0.499 nan 8.290 nan 0.000 0.545 58 D N 1.007 120.979 120.400 -0.715 0.000 2.559 58 D HA 0.382 5.021 4.640 -0.001 0.000 0.234 58 D C 0.505 176.208 176.300 -0.994 0.000 1.226 58 D CA 0.337 53.825 54.000 -0.854 0.000 0.830 58 D CB -0.183 40.348 40.800 -0.449 0.000 1.028 58 D HN 0.742 nan 8.370 nan 0.000 0.492 59 H N -2.239 116.368 119.070 -0.771 0.000 3.211 59 H HA -0.228 4.327 4.556 -0.001 0.000 0.240 59 H C 0.631 175.712 175.328 -0.412 0.000 1.148 59 H CA 0.766 56.351 56.048 -0.773 0.000 1.160 59 H CB -2.335 27.084 29.762 -0.573 0.000 1.232 59 H HN 0.324 nan 8.280 nan 0.000 0.321 60 Y N 0.873 121.040 120.300 -0.221 0.000 2.243 60 Y HA -0.063 4.486 4.550 -0.001 0.000 0.293 60 Y C 2.372 178.241 175.900 -0.052 0.000 1.124 60 Y CA 1.283 59.373 58.100 -0.015 0.000 1.159 60 Y CB 0.033 38.564 38.460 0.118 0.000 1.008 60 Y HN 0.178 nan 8.280 nan 0.000 0.527 61 K N -0.823 119.494 120.400 -0.138 0.000 2.057 61 K HA -0.200 4.119 4.320 -0.001 0.000 0.207 61 K C 1.758 178.357 176.600 -0.002 0.000 1.049 61 K CA 1.584 57.637 56.287 -0.390 0.000 0.931 61 K CB -0.410 31.444 32.500 -1.077 0.000 0.714 61 K HN 0.291 nan 8.250 nan 0.000 0.440 62 W N 1.558 122.762 121.300 -0.159 0.000 2.338 62 W HA -0.115 4.544 4.660 -0.001 0.000 0.304 62 W C 2.250 178.740 176.519 -0.048 0.000 1.212 62 W CA 0.688 57.982 57.345 -0.086 0.000 1.264 62 W CB -0.987 28.431 29.460 -0.070 0.000 1.142 62 W HN 0.179 nan 8.180 nan 0.000 0.512 63 R N 0.712 121.328 120.500 0.193 0.000 2.096 63 R HA -0.100 4.239 4.340 -0.001 0.000 0.235 63 R C 2.250 178.640 176.300 0.150 0.000 1.127 63 R CA 1.998 58.166 56.100 0.113 0.000 0.968 63 R CB -0.549 29.812 30.300 0.103 0.000 0.861 63 R HN 0.009 nan 8.270 nan 0.000 0.440 64 A N 1.125 124.066 122.820 0.202 0.000 1.898 64 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 64 A C 2.193 179.912 177.584 0.225 0.000 1.181 64 A CA 1.135 53.315 52.037 0.238 0.000 0.620 64 A CB -0.506 18.712 19.000 0.363 0.000 0.819 64 A HN 0.342 nan 8.150 nan 0.000 0.442 65 L N -0.987 120.381 121.223 0.241 0.000 2.012 65 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 65 L C 2.881 179.826 176.870 0.125 0.000 1.073 65 L CA 1.750 56.710 54.840 0.199 0.000 0.748 65 L CB -0.462 41.709 42.059 0.186 0.000 0.891 65 L HN 0.334 nan 8.230 nan 0.000 0.431 66 R N -0.671 119.895 120.500 0.111 0.000 2.081 66 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 66 R C 2.472 178.823 176.300 0.084 0.000 1.131 66 R CA 1.567 57.720 56.100 0.089 0.000 0.960 66 R CB -0.409 29.946 30.300 0.092 0.000 0.856 66 R HN 0.252 nan 8.270 nan 0.000 0.436 67 S N 0.737 116.492 115.700 0.091 0.000 2.382 67 S HA -0.122 4.347 4.470 -0.001 0.000 0.228 67 S C 1.918 176.556 174.600 0.064 0.000 1.027 67 S CA 1.236 59.481 58.200 0.076 0.000 0.991 67 S CB -0.078 63.171 63.200 0.081 0.000 0.823 67 S HN 0.474 nan 8.310 nan 0.000 0.469 68 A N 0.316 123.181 122.820 0.075 0.000 2.235 68 A HA 0.452 4.771 4.320 -0.001 0.000 0.208 68 A C 1.672 179.282 177.584 0.042 0.000 1.172 68 A CA 0.879 52.950 52.037 0.055 0.000 0.786 68 A CB -0.806 18.233 19.000 0.066 0.000 0.804 68 A HN 0.926 nan 8.150 nan 0.000 0.479 69 G N -1.554 107.274 108.800 0.047 0.000 2.132 69 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.234 69 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.234 69 G C 0.159 175.077 174.900 0.031 0.000 0.989 69 G CA 0.078 45.199 45.100 0.035 0.000 0.676 69 G HN 0.740 nan 8.290 nan 0.000 0.522 70 V N 0.917 120.855 119.914 0.040 0.000 2.637 70 V HA 0.334 4.453 4.120 -0.001 0.000 0.296 70 V C 0.996 177.103 176.094 0.021 0.000 1.046 70 V CA 0.127 62.446 62.300 0.031 0.000 1.066 70 V CB 1.375 33.227 31.823 0.049 0.000 0.968 70 V HN 0.463 nan 8.190 nan 0.000 0.483 71 D N 2.744 123.149 120.400 0.008 0.000 2.423 71 D HA -0.006 4.633 4.640 -0.001 0.000 0.238 71 D C 1.077 177.367 176.300 -0.016 0.000 1.142 71 D CA 0.045 54.045 54.000 -0.001 0.000 0.884 71 D CB 0.961 41.758 40.800 -0.006 0.000 1.199 71 D HN 0.681 nan 8.370 nan 0.000 0.438 72 E N 1.155 121.341 120.200 -0.023 0.000 2.265 72 E HA -0.168 4.182 4.350 -0.001 0.000 0.196 72 E C 1.684 178.234 176.600 -0.084 0.000 0.996 72 E CA 1.410 57.774 56.400 -0.059 0.000 0.832 72 E CB -0.146 29.529 29.700 -0.042 0.000 0.756 72 E HN 0.457 nan 8.360 nan 0.000 0.491 73 S N -0.453 115.216 115.700 -0.052 0.000 2.419 73 S HA -0.123 4.346 4.470 -0.001 0.000 0.233 73 S C 1.703 176.275 174.600 -0.046 0.000 1.016 73 S CA 0.871 59.043 58.200 -0.047 0.000 0.974 73 S CB -0.293 62.892 63.200 -0.026 0.000 0.786 73 S HN 0.342 nan 8.310 nan 0.000 0.492 74 L N 0.172 121.371 121.223 -0.040 0.000 2.611 74 L HA 0.409 4.748 4.340 -0.001 0.000 0.229 74 L C 1.379 178.225 176.870 -0.041 0.000 1.137 74 L CA 0.095 54.921 54.840 -0.022 0.000 0.901 74 L CB -0.150 41.907 42.059 -0.003 0.000 1.098 74 L HN 0.367 nan 8.230 nan 0.000 0.456 75 I N -1.735 118.757 120.570 -0.129 0.000 3.518 75 I HA -0.011 4.159 4.170 -0.001 0.000 0.260 75 I C 1.865 177.688 176.117 -0.490 0.000 1.148 75 I CA 0.876 62.006 61.300 -0.283 0.000 1.440 75 I CB 0.295 38.089 38.000 -0.344 0.000 1.485 75 I HN 0.129 nan 8.210 nan 0.000 0.456 76 T N -1.602 112.667 114.554 -0.475 0.000 3.043 76 T HA 0.278 4.627 4.350 -0.001 0.000 0.272 76 T C 1.024 175.607 174.700 -0.196 0.000 0.990 76 T CA -0.074 61.752 62.100 -0.456 0.000 0.897 76 T CB -0.102 68.403 68.868 -0.606 0.000 1.111 76 T HN 0.185 nan 8.240 nan 0.000 0.529 77 G N 1.772 110.490 108.800 -0.137 0.000 2.340 77 G HA2 0.301 4.261 3.960 -0.001 0.000 0.245 77 G HA3 0.301 4.261 3.960 -0.001 0.000 0.245 77 G C 0.725 175.607 174.900 -0.030 0.000 1.294 77 G CA -0.567 44.492 45.100 -0.069 0.000 0.896 77 G HN 0.117 nan 8.290 nan 0.000 0.522 78 K N 1.393 121.782 120.400 -0.017 0.000 2.432 78 K HA -0.035 4.284 4.320 -0.001 0.000 0.196 78 K C 1.827 178.435 176.600 0.014 0.000 1.038 78 K CA 0.517 56.807 56.287 0.006 0.000 0.986 78 K CB 0.393 32.896 32.500 0.005 0.000 0.782 78 K HN 0.795 nan 8.250 nan 0.000 0.485 79 E N 1.312 121.515 120.200 0.005 0.000 2.437 79 E HA -0.022 4.327 4.350 -0.001 0.000 0.189 79 E C -0.145 176.466 176.600 0.018 0.000 1.054 79 E CA 0.029 56.435 56.400 0.011 0.000 0.874 79 E CB -0.335 29.367 29.700 0.003 0.000 1.011 79 E HN 0.082 nan 8.360 nan 0.000 0.474 80 T N -1.418 113.151 114.554 0.025 0.000 2.900 80 T HA 0.493 4.843 4.350 -0.001 0.000 0.295 80 T C 0.089 174.828 174.700 0.065 0.000 1.044 80 T CA -0.566 61.556 62.100 0.037 0.000 0.995 80 T CB 1.784 70.667 68.868 0.025 0.000 1.072 80 T HN 0.104 nan 8.240 nan 0.000 0.473 81 S N 1.416 117.167 115.700 0.085 0.000 2.614 81 S HA 0.219 4.689 4.470 -0.001 0.000 0.265 81 S C 0.522 175.223 174.600 0.167 0.000 1.303 81 S CA -0.439 57.837 58.200 0.127 0.000 1.000 81 S CB 0.378 63.663 63.200 0.142 0.000 0.935 81 S HN 0.688 nan 8.310 nan 0.000 0.551 82 D N 0.109 120.651 120.400 0.235 0.000 2.149 82 D HA -0.117 4.523 4.640 -0.001 0.000 0.198 82 D C 1.454 177.964 176.300 0.348 0.000 0.990 82 D CA 1.492 55.688 54.000 0.326 0.000 0.839 82 D CB -0.470 40.585 40.800 0.425 0.000 0.948 82 D HN 0.738 nan 8.370 nan 0.000 0.460 83 Y N 1.825 122.172 120.300 0.079 0.000 2.181 83 Y HA -0.152 4.397 4.550 -0.001 0.000 0.288 83 Y C 2.069 177.919 175.900 -0.083 0.000 1.146 83 Y CA 1.478 59.385 58.100 -0.322 0.000 1.164 83 Y CB -0.077 38.084 38.460 -0.497 0.000 0.982 83 Y HN -0.008 nan 8.280 nan 0.000 0.515 84 E N -0.124 120.058 120.200 -0.030 0.000 2.077 84 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 84 E C 2.094 178.676 176.600 -0.030 0.000 0.989 84 E CA 1.425 57.779 56.400 -0.076 0.000 0.800 84 E CB -0.101 29.604 29.700 0.008 0.000 0.746 84 E HN 0.467 nan 8.360 nan 0.000 0.452 85 K N 0.103 120.546 120.400 0.072 0.000 2.097 85 K HA -0.131 4.188 4.320 -0.001 0.000 0.206 85 K C 1.183 177.900 176.600 0.195 0.000 1.049 85 K CA 0.582 56.942 56.287 0.123 0.000 0.933 85 K CB -0.249 32.346 32.500 0.158 0.000 0.717 85 K HN 0.098 nan 8.250 nan 0.000 0.442 89 W N 1.745 122.990 121.300 -0.093 0.000 2.418 89 W HA 0.052 4.711 4.660 -0.001 0.000 0.292 89 W C 1.898 178.387 176.519 -0.050 0.000 1.213 89 W CA 1.830 59.143 57.345 -0.054 0.000 1.283 89 W CB -0.027 29.403 29.460 -0.050 0.000 1.119 89 W HN 0.461 nan 8.180 nan 0.000 0.542 90 A N 1.313 123.949 122.820 -0.306 0.000 1.933 90 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 90 A C 1.637 178.931 177.584 -0.484 0.000 1.175 90 A CA 1.836 53.486 52.037 -0.646 0.000 0.628 90 A CB -1.065 17.447 19.000 -0.813 0.000 0.814 90 A HN 0.361 nan 8.150 nan 0.000 0.444 91 N N -0.496 118.023 118.700 -0.302 0.000 2.396 91 N HA -0.061 4.678 4.740 -0.001 0.000 0.180 91 N C 1.368 176.770 175.510 -0.178 0.000 1.028 91 N CA 1.649 54.573 53.050 -0.210 0.000 0.893 91 N CB -0.365 38.041 38.487 -0.136 0.000 0.967 91 N HN 0.505 nan 8.380 nan 0.000 0.440 92 T N -0.036 114.398 114.554 -0.200 0.000 3.031 92 T HA 0.083 4.432 4.350 -0.001 0.000 0.254 92 T C 2.165 176.699 174.700 -0.275 0.000 1.060 92 T CA 0.084 62.091 62.100 -0.154 0.000 1.135 92 T CB 0.076 68.963 68.868 0.031 0.000 0.896 92 T HN -0.094 nan 8.240 nan 0.000 0.472 93 V N 2.664 122.254 119.914 -0.540 0.000 2.324 93 V HA -0.128 3.991 4.120 -0.001 0.000 0.250 93 V C -0.663 175.414 176.094 -0.029 0.000 1.060 93 V CA 1.775 63.818 62.300 -0.428 0.000 1.042 93 V CB -1.532 30.009 31.823 -0.469 0.000 0.650 93 V HN 0.359 nan 8.190 nan 0.000 0.450 94 P HA -0.127 nan 4.420 nan 0.000 0.223 94 P C 1.212 178.468 177.300 -0.074 0.000 1.144 94 P CA 1.255 64.355 63.100 -0.001 0.000 0.783 94 P CB -0.105 31.558 31.700 -0.061 0.000 0.771 95 K N -1.249 119.107 120.400 -0.073 0.000 2.404 95 K HA 0.076 4.395 4.320 -0.001 0.000 0.194 95 K C 1.167 177.732 176.600 -0.058 0.000 1.023 95 K CA 0.881 57.127 56.287 -0.068 0.000 1.094 95 K CB -0.186 32.287 32.500 -0.044 0.000 0.841 95 K HN 0.228 nan 8.250 nan 0.000 0.523 96 T N -1.579 112.950 114.554 -0.041 0.000 3.145 96 T HA 0.233 4.582 4.350 -0.001 0.000 0.255 96 T C 0.560 175.190 174.700 -0.118 0.000 1.039 96 T CA -0.415 61.680 62.100 -0.009 0.000 0.928 96 T CB -0.206 68.723 68.868 0.102 0.000 1.029 96 T HN -0.039 nan 8.240 nan 0.000 0.554 97 L N 1.765 122.803 121.223 -0.309 0.000 2.601 97 L HA 0.318 4.657 4.340 -0.001 0.000 0.277 97 L C 1.714 178.435 176.870 -0.248 0.000 1.219 97 L CA 1.376 55.938 54.840 -0.464 0.000 0.915 97 L CB -0.144 41.626 42.059 -0.482 0.000 1.160 97 L HN 0.631 nan 8.230 nan 0.000 0.494 98 G N 2.234 110.895 108.800 -0.232 0.000 2.258 98 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.233 98 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.233 98 G C 0.334 175.148 174.900 -0.144 0.000 1.006 98 G CA -0.017 44.997 45.100 -0.144 0.000 0.620 98 G HN 0.650 nan 8.290 nan 0.000 0.511 99 N N 1.576 120.183 118.700 -0.154 0.000 2.518 99 N HA 0.362 5.101 4.740 -0.001 0.000 0.283 99 N C -0.754 174.560 175.510 -0.327 0.000 1.119 99 N CA -1.203 51.755 53.050 -0.154 0.000 0.983 99 N CB 2.122 40.573 38.487 -0.059 0.000 1.139 99 N HN 0.059 nan 8.380 nan 0.000 0.465 100 P HA -0.116 nan 4.420 nan 0.000 0.221 100 P C 1.702 178.245 177.300 -1.261 0.000 1.145 100 P CA 0.840 63.363 63.100 -0.962 0.000 0.795 100 P CB 0.409 31.377 31.700 -1.221 0.000 0.775 101 L N -1.831 118.934 121.223 -0.764 0.000 2.081 101 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 101 L C 2.766 179.668 176.870 0.053 0.000 1.080 101 L CA 1.731 56.493 54.840 -0.129 0.000 0.754 101 L CB -1.042 41.165 42.059 0.246 0.000 0.893 101 L HN -0.052 nan 8.230 nan 0.000 0.433 102 Y N -0.292 119.939 120.300 -0.115 0.000 2.293 102 Y HA -0.256 4.293 4.550 -0.001 0.000 0.291 102 Y C 2.521 178.589 175.900 0.280 0.000 1.137 102 Y CA 1.744 59.885 58.100 0.069 0.000 1.202 102 Y CB -0.156 38.271 38.460 -0.054 0.000 0.990 102 Y HN 0.253 nan 8.280 nan 0.000 0.537 103 H N -2.646 116.504 119.070 0.133 0.000 2.307 103 H HA -0.196 4.359 4.556 -0.001 0.000 0.303 103 H C 1.830 177.169 175.328 0.018 0.000 1.073 103 H CA 0.980 57.066 56.048 0.064 0.000 1.338 103 H CB -0.327 29.417 29.762 -0.030 0.000 1.389 103 H HN 0.309 nan 8.280 nan 0.000 0.503 104 W N 1.123 122.451 121.300 0.048 0.000 2.335 104 W HA -0.164 4.495 4.660 -0.001 0.000 0.311 104 W C 2.391 178.967 176.519 0.095 0.000 1.213 104 W CA 1.193 58.532 57.345 -0.010 0.000 1.274 104 W CB -1.377 28.043 29.460 -0.066 0.000 1.148 104 W HN 0.163 nan 8.180 nan 0.000 0.498 105 T N -0.266 114.497 114.554 0.347 0.000 2.635 105 T HA -0.248 4.101 4.350 -0.001 0.000 0.267 105 T C 1.336 176.044 174.700 0.014 0.000 1.040 105 T CA 2.295 64.541 62.100 0.244 0.000 1.156 105 T CB -0.569 68.299 68.868 -0.002 0.000 0.863 105 T HN 0.213 nan 8.240 nan 0.000 0.430 106 H N 0.147 119.269 119.070 0.088 0.000 2.470 106 H HA 0.244 4.799 4.556 -0.001 0.000 0.289 106 H C 2.103 177.433 175.328 0.002 0.000 1.033 106 H CA 0.586 56.652 56.048 0.029 0.000 1.331 106 H CB -0.245 29.529 29.762 0.021 0.000 1.414 106 H HN 0.205 nan 8.280 nan 0.000 0.545 107 L N 0.210 121.503 121.223 0.117 0.000 2.056 107 L HA -0.138 4.202 4.340 -0.001 0.000 0.207 107 L C 2.045 178.986 176.870 0.118 0.000 1.078 107 L CA 1.374 56.270 54.840 0.093 0.000 0.749 107 L CB -0.180 41.967 42.059 0.146 0.000 0.901 107 L HN 0.343 nan 8.230 nan 0.000 0.433 108 E N -0.003 120.289 120.200 0.152 0.000 2.106 108 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 108 E C 2.294 178.981 176.600 0.144 0.000 0.984 108 E CA 0.889 57.375 56.400 0.145 0.000 0.806 108 E CB -0.044 29.791 29.700 0.225 0.000 0.750 108 E HN 0.439 nan 8.360 nan 0.000 0.458 109 L N 0.444 121.713 121.223 0.076 0.000 2.217 109 L HA -0.105 4.235 4.340 -0.001 0.000 0.211 109 L C 2.628 179.585 176.870 0.145 0.000 1.107 109 L CA 0.786 55.667 54.840 0.069 0.000 0.783 109 L CB -0.186 41.837 42.059 -0.062 0.000 0.919 109 L HN 0.047 nan 8.230 nan 0.000 0.442 110 R N 0.396 120.960 120.500 0.107 0.000 2.062 110 R HA 0.028 4.368 4.340 -0.001 0.000 0.226 110 R C 0.366 176.718 176.300 0.086 0.000 1.125 110 R CA 0.786 56.940 56.100 0.090 0.000 0.966 110 R CB 0.350 30.683 30.300 0.055 0.000 0.861 110 R HN 0.164 nan 8.270 nan 0.000 0.433 111 R N 0.138 120.680 120.500 0.070 0.000 2.502 111 R HA 0.252 4.591 4.340 -0.001 0.000 0.300 111 R C -2.219 174.056 176.300 -0.043 0.000 0.984 111 R CA -1.749 54.362 56.100 0.017 0.000 0.882 111 R CB 2.342 32.664 30.300 0.037 0.000 1.180 111 R HN 0.170 nan 8.270 nan 0.000 0.444 112 P HA 0.054 nan 4.420 nan 0.000 0.262 112 P C 0.189 177.437 177.300 -0.087 0.000 1.304 112 P CA 0.268 63.222 63.100 -0.244 0.000 0.859 112 P CB 0.302 31.715 31.700 -0.479 0.000 1.310 113 F N 0.716 120.762 119.950 0.160 0.000 2.748 113 F HA 0.285 4.811 4.527 -0.001 0.000 0.299 113 F C 1.969 177.805 175.800 0.060 0.000 1.154 113 F CA 0.991 59.058 58.000 0.112 0.000 1.446 113 F CB -1.071 37.891 39.000 -0.063 0.000 1.112 113 F HN 0.057 nan 8.300 nan 0.000 0.584 114 G N 1.331 110.247 108.800 0.193 0.000 2.203 114 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.263 114 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.263 114 G C 0.226 175.190 174.900 0.108 0.000 1.012 114 G CA 0.039 45.215 45.100 0.127 0.000 0.749 114 G HN 0.364 nan 8.290 nan 0.000 0.512 115 I N 1.887 122.528 120.570 0.119 0.000 2.304 115 I HA 0.480 4.649 4.170 -0.001 0.000 0.291 115 I C 0.883 177.055 176.117 0.092 0.000 1.018 115 I CA 0.170 61.525 61.300 0.092 0.000 1.260 115 I CB 1.254 39.300 38.000 0.077 0.000 1.390 115 I HN 0.308 nan 8.210 nan 0.000 0.475 116 T N 0.796 115.399 114.554 0.082 0.000 2.864 116 T HA 0.602 4.952 4.350 -0.001 0.000 0.289 116 T C 0.722 175.472 174.700 0.083 0.000 1.082 116 T CA -0.225 61.919 62.100 0.074 0.000 1.009 116 T CB 1.731 70.628 68.868 0.048 0.000 1.234 116 T HN 0.895 nan 8.240 nan 0.000 0.526 117 G N 0.205 109.052 108.800 0.077 0.000 2.258 117 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.274 117 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.274 117 G C 0.147 175.114 174.900 0.111 0.000 1.021 117 G CA 0.684 45.836 45.100 0.086 0.000 0.798 117 G HN 1.493 nan 8.290 nan 0.000 0.507 118 T N -0.659 113.987 114.554 0.153 0.000 3.032 118 T HA 0.566 4.916 4.350 -0.001 0.000 0.312 118 T C -0.120 174.735 174.700 0.257 0.000 1.078 118 T CA -0.796 61.405 62.100 0.169 0.000 1.028 118 T CB 0.880 69.835 68.868 0.146 0.000 1.091 118 T HN 0.521 nan 8.240 nan 0.000 0.457 119 L N 4.762 126.120 121.223 0.224 0.000 2.305 119 L HA 0.510 4.849 4.340 -0.001 0.000 0.281 119 L C 0.045 177.115 176.870 0.334 0.000 1.085 119 L CA -0.979 54.047 54.840 0.310 0.000 0.813 119 L CB 0.670 42.824 42.059 0.159 0.000 1.157 119 L HN 0.647 nan 8.230 nan 0.000 0.436 120 F N 2.672 122.800 119.950 0.298 0.000 2.467 120 F HA 0.576 5.102 4.527 -0.001 0.000 0.362 120 F C 0.617 176.401 175.800 -0.027 0.000 1.090 120 F CA 0.252 58.268 58.000 0.026 0.000 1.202 120 F CB 0.682 39.582 39.000 -0.168 0.000 1.113 120 F HN 0.448 nan 8.300 nan 0.000 0.541 121 G N 5.374 113.791 108.800 -0.638 0.000 2.430 121 G HA2 0.259 4.218 3.960 -0.001 0.000 0.300 121 G HA3 0.259 4.218 3.960 -0.001 0.000 0.300 121 G C -2.743 171.853 174.900 -0.506 0.000 1.330 121 G CA -0.794 43.996 45.100 -0.518 0.000 0.813 121 G HN 0.241 nan 8.290 nan 0.000 0.487 122 P HA -0.025 nan 4.420 nan 0.000 0.216 122 P C 0.879 178.077 177.300 -0.169 0.000 1.150 122 P CA 1.382 64.329 63.100 -0.254 0.000 0.843 122 P CB 0.216 31.809 31.700 -0.178 0.000 0.787 123 D N -1.947 118.375 120.400 -0.131 0.000 2.317 123 D HA -0.041 4.598 4.640 -0.001 0.000 0.211 123 D C 1.634 177.907 176.300 -0.044 0.000 0.966 123 D CA 1.481 55.440 54.000 -0.069 0.000 0.876 123 D CB -0.363 40.409 40.800 -0.047 0.000 0.927 123 D HN 0.325 nan 8.370 nan 0.000 0.519 124 T N -3.040 111.469 114.554 -0.075 0.000 2.959 124 T HA 0.390 4.739 4.350 -0.001 0.000 0.254 124 T C 1.996 176.716 174.700 0.034 0.000 1.003 124 T CA 0.405 62.502 62.100 -0.005 0.000 0.950 124 T CB 0.331 69.216 68.868 0.028 0.000 1.090 124 T HN -0.014 nan 8.240 nan 0.000 0.503 125 A N 2.304 125.068 122.820 -0.093 0.000 1.917 125 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 125 A C 2.284 180.116 177.584 0.413 0.000 1.182 125 A CA 2.095 54.165 52.037 0.054 0.000 0.633 125 A CB -0.879 17.959 19.000 -0.270 0.000 0.819 125 A HN 0.674 nan 8.150 nan 0.000 0.448 126 E N -0.675 119.687 120.200 0.271 0.000 2.051 126 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 126 E C 2.257 179.035 176.600 0.297 0.000 0.991 126 E CA 1.266 57.855 56.400 0.315 0.000 0.799 126 E CB -0.180 29.635 29.700 0.191 0.000 0.748 126 E HN 0.582 nan 8.360 nan 0.000 0.449 127 S N 0.026 115.848 115.700 0.204 0.000 2.356 127 S HA -0.122 4.347 4.470 -0.001 0.000 0.223 127 S C 2.015 176.717 174.600 0.171 0.000 1.032 127 S CA 1.131 59.423 58.200 0.154 0.000 1.005 127 S CB -0.305 62.958 63.200 0.105 0.000 0.867 127 S HN 0.337 nan 8.310 nan 0.000 0.449 128 I N 0.947 121.655 120.570 0.230 0.000 2.264 128 I HA -0.192 3.977 4.170 -0.001 0.000 0.248 128 I C 2.368 178.581 176.117 0.160 0.000 1.111 128 I CA 1.398 62.821 61.300 0.204 0.000 1.382 128 I CB -0.435 37.774 38.000 0.348 0.000 1.060 128 I HN 0.588 nan 8.210 nan 0.000 0.418 129 W N 2.027 123.384 121.300 0.095 0.000 2.333 129 W HA -0.249 4.410 4.660 -0.001 0.000 0.316 129 W C 2.330 178.769 176.519 -0.133 0.000 1.215 129 W CA 2.214 59.493 57.345 -0.110 0.000 1.278 129 W CB -0.546 28.890 29.460 -0.040 0.000 1.154 129 W HN 0.093 nan 8.180 nan 0.000 0.486 130 T N 1.514 116.144 114.554 0.127 0.000 2.708 130 T HA -0.269 4.080 4.350 -0.001 0.000 0.266 130 T C 1.807 176.430 174.700 -0.128 0.000 1.037 130 T CA 2.175 64.264 62.100 -0.018 0.000 1.146 130 T CB -0.479 68.432 68.868 0.072 0.000 0.865 130 T HN 0.298 nan 8.240 nan 0.000 0.435 131 Q N -0.014 119.730 119.800 -0.093 0.000 2.050 131 Q HA -0.097 4.242 4.340 -0.001 0.000 0.202 131 Q C 2.727 178.584 176.000 -0.238 0.000 0.980 131 Q CA 1.454 57.180 55.803 -0.128 0.000 0.840 131 Q CB -0.503 28.189 28.738 -0.076 0.000 0.898 131 Q HN 0.512 nan 8.270 nan 0.000 0.424 132 C N 1.006 120.094 119.300 -0.353 0.000 2.440 132 C HA -0.053 4.406 4.460 -0.001 0.000 0.278 132 C C 2.243 176.959 174.990 -0.457 0.000 1.295 132 C CA 0.405 59.092 59.018 -0.552 0.000 1.738 132 C CB -1.056 26.091 27.740 -0.988 0.000 1.987 132 C HN 0.519 nan 8.230 nan 0.000 0.492 133 N N 1.070 119.480 118.700 -0.484 0.000 2.223 133 N HA -0.109 4.630 4.740 -0.001 0.000 0.185 133 N C 1.618 176.960 175.510 -0.280 0.000 1.016 133 N CA 1.166 53.952 53.050 -0.441 0.000 0.863 133 N CB -0.445 37.698 38.487 -0.573 0.000 0.983 133 N HN 0.637 nan 8.380 nan 0.000 0.429 134 E N 0.760 120.813 120.200 -0.244 0.000 2.072 134 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 134 E C 1.737 178.212 176.600 -0.209 0.000 0.985 134 E CA 0.905 57.197 56.400 -0.180 0.000 0.801 134 E CB 0.013 29.628 29.700 -0.141 0.000 0.750 134 E HN 0.366 nan 8.360 nan 0.000 0.452 135 K N 0.695 120.902 120.400 -0.322 0.000 2.057 135 K HA -0.100 4.220 4.320 -0.001 0.000 0.207 135 K C 2.156 178.497 176.600 -0.433 0.000 1.049 135 K CA 0.926 56.864 56.287 -0.582 0.000 0.931 135 K CB -0.136 31.748 32.500 -1.027 0.000 0.714 135 K HN 0.095 nan 8.250 nan 0.000 0.440 136 L N 0.485 121.568 121.223 -0.234 0.000 2.265 136 L HA -0.129 4.211 4.340 -0.001 0.000 0.215 136 L C 2.266 179.143 176.870 0.010 0.000 1.117 136 L CA 0.598 55.436 54.840 -0.004 0.000 0.782 136 L CB -0.397 41.661 42.059 -0.002 0.000 0.914 136 L HN 0.206 nan 8.230 nan 0.000 0.441 137 A N -0.654 122.133 122.820 -0.056 0.000 2.206 137 A HA 0.004 4.323 4.320 -0.001 0.000 0.211 137 A C 1.226 178.805 177.584 -0.009 0.000 1.158 137 A CA 0.836 52.850 52.037 -0.038 0.000 0.761 137 A CB -0.629 18.333 19.000 -0.064 0.000 0.801 137 A HN 0.419 nan 8.150 nan 0.000 0.473 138 T N -4.387 110.180 114.554 0.022 0.000 2.928 138 T HA 0.483 4.832 4.350 -0.001 0.000 0.284 138 T C -1.933 172.823 174.700 0.094 0.000 1.008 138 T CA -1.845 60.291 62.100 0.059 0.000 1.057 138 T CB 1.576 70.496 68.868 0.087 0.000 1.018 138 T HN -0.086 nan 8.240 nan 0.000 0.493 139 P HA -0.058 nan 4.420 nan 0.000 0.216 139 P C 1.653 178.954 177.300 0.002 0.000 1.150 139 P CA 1.458 64.564 63.100 0.011 0.000 0.843 139 P CB -0.271 31.422 31.700 -0.011 0.000 0.787 140 A N -1.790 121.045 122.820 0.025 0.000 2.076 140 A HA -0.140 4.180 4.320 -0.001 0.000 0.220 140 A C 1.350 178.788 177.584 -0.245 0.000 1.160 140 A CA 1.313 53.291 52.037 -0.098 0.000 0.653 140 A CB -1.528 17.422 19.000 -0.083 0.000 0.801 140 A HN 0.165 nan 8.150 nan 0.000 0.455 141 F N 0.481 120.384 119.950 -0.078 0.000 2.684 141 F HA 0.182 4.708 4.527 -0.001 0.000 0.298 141 F C 1.351 177.129 175.800 -0.038 0.000 1.120 141 F CA 0.060 58.010 58.000 -0.082 0.000 1.332 141 F CB 0.031 38.998 39.000 -0.055 0.000 0.986 141 F HN 0.183 nan 8.300 nan 0.000 0.524 142 S N -0.272 115.447 115.700 0.031 0.000 2.661 142 S HA 0.605 5.075 4.470 -0.001 0.000 0.265 142 S C 1.656 176.178 174.600 -0.130 0.000 1.225 142 S CA -0.230 57.955 58.200 -0.026 0.000 0.986 142 S CB 1.241 64.385 63.200 -0.095 0.000 1.008 142 S HN 0.166 nan 8.310 nan 0.000 0.565 143 A N 1.342 123.990 122.820 -0.287 0.000 1.859 143 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 143 A C 2.390 179.710 177.584 -0.440 0.000 1.198 143 A CA 1.807 53.407 52.037 -0.728 0.000 0.629 143 A CB -1.028 17.346 19.000 -1.043 0.000 0.830 143 A HN 0.890 nan 8.150 nan 0.000 0.446 144 R N -1.144 119.195 120.500 -0.269 0.000 2.081 144 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 144 R C 2.445 178.651 176.300 -0.157 0.000 1.131 144 R CA 1.053 57.057 56.100 -0.160 0.000 0.960 144 R CB -0.729 29.495 30.300 -0.126 0.000 0.856 144 R HN 0.552 nan 8.270 nan 0.000 0.436 145 G N 1.876 110.573 108.800 -0.170 0.000 2.440 145 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.218 145 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.218 145 G C 0.975 175.717 174.900 -0.263 0.000 1.154 145 G CA 0.568 45.549 45.100 -0.198 0.000 0.767 145 G HN 0.093 nan 8.290 nan 0.000 0.552 152 V N 1.550 121.255 119.914 -0.348 0.000 2.508 152 V HA 0.368 4.488 4.120 -0.001 0.000 0.281 152 V C 1.017 176.986 176.094 -0.209 0.000 1.041 152 V CA -0.091 61.986 62.300 -0.371 0.000 1.016 152 V CB 0.976 32.442 31.823 -0.596 0.000 0.984 152 V HN 0.253 nan 8.190 nan 0.000 0.478 156 G N 2.027 110.707 108.800 -0.200 0.000 2.533 156 G HA2 0.680 4.639 3.960 -0.001 0.000 0.310 156 G HA3 0.680 4.639 3.960 -0.001 0.000 0.310 156 G C -0.066 174.746 174.900 -0.146 0.000 1.266 156 G CA 0.070 45.084 45.100 -0.143 0.000 0.967 156 G HN 1.596 nan 8.290 nan 0.000 0.493 157 T N -0.622 113.891 114.554 -0.068 0.000 2.816 157 T HA 0.610 4.959 4.350 -0.001 0.000 0.282 157 T C 0.202 174.847 174.700 -0.091 0.000 0.993 157 T CA -0.385 61.661 62.100 -0.090 0.000 0.994 157 T CB 1.586 70.504 68.868 0.085 0.000 1.025 157 T HN 0.224 nan 8.240 nan 0.000 0.529 158 T N 2.323 116.794 114.554 -0.139 0.000 2.772 158 T HA 0.479 4.828 4.350 -0.001 0.000 0.288 158 T C -0.961 173.779 174.700 0.066 0.000 0.994 158 T CA -0.705 61.359 62.100 -0.060 0.000 0.951 158 T CB 0.535 69.279 68.868 -0.207 0.000 0.933 158 T HN 0.629 nan 8.240 nan 0.000 0.447 159 D N 1.674 122.160 120.400 0.143 0.000 2.523 159 D HA 0.275 4.915 4.640 -0.001 0.000 0.236 159 D C -0.929 175.495 176.300 0.206 0.000 1.094 159 D CA -0.606 53.523 54.000 0.214 0.000 0.942 159 D CB 2.492 43.453 40.800 0.267 0.000 1.447 159 D HN 0.389 nan 8.370 nan 0.000 0.479 160 D N 0.323 120.847 120.400 0.206 0.000 2.175 160 D HA 0.180 4.820 4.640 -0.001 0.000 0.248 160 D C -1.768 174.638 176.300 0.178 0.000 1.047 160 D CA -2.116 51.937 54.000 0.088 0.000 0.883 160 D CB 2.536 43.405 40.800 0.114 0.000 1.180 160 D HN -0.169 nan 8.370 nan 0.000 0.438 161 P HA -0.146 nan 4.420 nan 0.000 0.217 161 P C 1.358 178.831 177.300 0.287 0.000 1.148 161 P CA 1.292 64.312 63.100 -0.132 0.000 0.834 161 P CB -0.099 31.332 31.700 -0.449 0.000 0.783 162 I N -5.104 115.575 120.570 0.181 0.000 3.564 162 I HA 0.109 4.278 4.170 -0.001 0.000 0.294 162 I C -0.242 175.961 176.117 0.143 0.000 1.289 162 I CA 0.219 61.588 61.300 0.115 0.000 1.325 162 I CB -0.489 37.497 38.000 -0.023 0.000 1.039 162 I HN -0.246 nan 8.210 nan 0.000 0.474 163 D N 2.084 122.620 120.400 0.227 0.000 2.362 163 D HA 0.036 4.675 4.640 -0.001 0.000 0.242 163 D C 1.552 177.941 176.300 0.148 0.000 1.132 163 D CA 0.542 54.649 54.000 0.177 0.000 0.907 163 D CB 1.702 42.621 40.800 0.198 0.000 1.195 163 D HN 0.279 nan 8.370 nan 0.000 0.429 164 S N 1.128 116.886 115.700 0.096 0.000 2.414 164 S HA -0.072 4.398 4.470 -0.001 0.000 0.227 164 S C 1.436 176.153 174.600 0.196 0.000 1.022 164 S CA 0.100 58.350 58.200 0.082 0.000 0.958 164 S CB -0.303 62.902 63.200 0.009 0.000 0.797 164 S HN 0.569 nan 8.310 nan 0.000 0.493 165 L N 0.958 122.252 121.223 0.119 0.000 4.291 165 L HA -0.273 4.066 4.340 -0.001 0.000 0.413 165 L C 1.673 178.607 176.870 0.105 0.000 1.162 165 L CA 0.915 55.821 54.840 0.111 0.000 0.961 165 L CB -2.428 39.513 42.059 -0.196 0.000 2.095 165 L HN 0.637 nan 8.230 nan 0.000 0.838 166 E N -0.343 119.848 120.200 -0.015 0.000 2.118 166 E HA -0.236 4.114 4.350 -0.001 0.000 0.195 166 E C 1.599 178.087 176.600 -0.187 0.000 0.992 166 E CA 1.932 58.237 56.400 -0.158 0.000 0.804 166 E CB -0.305 29.199 29.700 -0.327 0.000 0.741 166 E HN 0.682 nan 8.360 nan 0.000 0.458 167 Y N 0.923 121.234 120.300 0.019 0.000 2.314 167 Y HA -0.069 4.480 4.550 -0.001 0.000 0.293 167 Y C 2.184 178.010 175.900 -0.124 0.000 1.129 167 Y CA 1.431 59.490 58.100 -0.068 0.000 1.201 167 Y CB -0.556 37.834 38.460 -0.116 0.000 0.999 167 Y HN 0.179 nan 8.280 nan 0.000 0.541 168 H N -0.587 118.526 119.070 0.071 0.000 2.326 168 H HA -0.060 4.496 4.556 -0.001 0.000 0.301 168 H C 2.191 177.504 175.328 -0.024 0.000 1.081 168 H CA 1.638 57.685 56.048 -0.002 0.000 1.334 168 H CB -0.031 29.690 29.762 -0.068 0.000 1.385 168 H HN 0.123 nan 8.280 nan 0.000 0.504 169 R N 0.424 120.971 120.500 0.079 0.000 2.096 169 R HA -0.171 4.168 4.340 -0.001 0.000 0.235 169 R C 2.291 178.597 176.300 0.011 0.000 1.127 169 R CA 1.392 57.504 56.100 0.021 0.000 0.968 169 R CB -0.274 30.024 30.300 -0.002 0.000 0.861 169 R HN 0.495 nan 8.270 nan 0.000 0.440 170 Q N 1.138 120.944 119.800 0.010 0.000 2.084 170 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 170 Q C 2.063 178.071 176.000 0.012 0.000 0.978 170 Q CA 1.404 57.214 55.803 0.012 0.000 0.844 170 Q CB -0.032 28.726 28.738 0.033 0.000 0.898 170 Q HN 0.344 nan 8.270 nan 0.000 0.426 171 I N 0.622 121.199 120.570 0.012 0.000 2.252 171 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 171 I C 2.480 178.594 176.117 -0.005 0.000 1.102 171 I CA 0.916 62.212 61.300 -0.006 0.000 1.385 171 I CB -0.432 37.551 38.000 -0.028 0.000 1.064 171 I HN 0.273 nan 8.210 nan 0.000 0.414 172 A N 0.749 123.572 122.820 0.005 0.000 1.908 172 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 172 A C 2.413 179.996 177.584 -0.002 0.000 1.181 172 A CA 1.892 53.930 52.037 0.002 0.000 0.627 172 A CB -0.768 18.235 19.000 0.006 0.000 0.818 172 A HN 0.436 nan 8.150 nan 0.000 0.445 173 A N -0.959 121.860 122.820 -0.002 0.000 2.206 173 A HA 0.110 4.430 4.320 -0.001 0.000 0.211 173 A C 0.753 178.333 177.584 -0.006 0.000 1.158 173 A CA 0.817 52.852 52.037 -0.004 0.000 0.761 173 A CB -0.234 18.764 19.000 -0.003 0.000 0.801 173 A HN 0.388 nan 8.150 nan 0.000 0.473 174 D N 0.183 120.578 120.400 -0.008 0.000 2.396 174 D HA 0.226 4.865 4.640 -0.001 0.000 0.225 174 D C -0.324 175.967 176.300 -0.016 0.000 1.121 174 D CA -0.429 53.564 54.000 -0.012 0.000 0.853 174 D CB 0.636 41.428 40.800 -0.014 0.000 1.043 174 D HN 0.049 nan 8.370 nan 0.000 0.500 175 D N 1.418 121.809 120.400 -0.015 0.000 2.371 175 D HA -0.120 4.520 4.640 -0.001 0.000 0.221 175 D C 1.634 177.920 176.300 -0.022 0.000 0.986 175 D CA 0.469 54.459 54.000 -0.017 0.000 0.899 175 D CB 0.132 40.923 40.800 -0.014 0.000 0.902 175 D HN 0.440 nan 8.370 nan 0.000 0.530 176 S N -0.290 115.395 115.700 -0.026 0.000 2.607 176 S HA 0.020 4.489 4.470 -0.001 0.000 0.224 176 S C 0.803 175.380 174.600 -0.039 0.000 0.969 176 S CA -0.357 57.823 58.200 -0.032 0.000 0.927 176 S CB 0.101 63.281 63.200 -0.033 0.000 0.772 176 S HN 0.256 nan 8.310 nan 0.000 0.533 177 I N 2.054 122.602 120.570 -0.037 0.000 2.468 177 I HA 0.307 4.476 4.170 -0.001 0.000 0.285 177 I C -0.644 175.451 176.117 -0.037 0.000 1.039 177 I CA -0.703 60.571 61.300 -0.043 0.000 1.074 177 I CB 1.721 39.694 38.000 -0.046 0.000 1.228 177 I HN 0.050 nan 8.210 nan 0.000 0.436 178 D N 7.366 127.741 120.400 -0.041 0.000 2.349 178 D HA 0.108 4.747 4.640 -0.001 0.000 0.214 178 D C 0.483 176.762 176.300 -0.035 0.000 1.063 178 D CA 0.137 54.117 54.000 -0.033 0.000 0.847 178 D CB 0.094 40.875 40.800 -0.032 0.000 0.933 178 D HN 0.373 nan 8.370 nan 0.000 0.513 179 I N 1.436 121.977 120.570 -0.049 0.000 2.471 179 I HA 0.041 4.210 4.170 -0.001 0.000 0.286 179 I C 0.787 176.874 176.117 -0.050 0.000 1.079 179 I CA -0.400 60.864 61.300 -0.059 0.000 1.398 179 I CB 0.831 38.784 38.000 -0.078 0.000 1.403 179 I HN -0.007 nan 8.210 nan 0.000 0.530 180 E N 6.373 126.539 120.200 -0.055 0.000 2.259 180 E HA 0.262 4.612 4.350 -0.001 0.000 0.281 180 E C -1.331 175.226 176.600 -0.072 0.000 1.037 180 E CA -0.444 55.925 56.400 -0.052 0.000 0.854 180 E CB 1.131 30.800 29.700 -0.051 0.000 1.051 180 E HN 0.371 nan 8.360 nan 0.000 0.409 181 V N 4.308 124.201 119.914 -0.035 0.000 2.305 181 V HA 0.427 4.546 4.120 -0.001 0.000 0.275 181 V C -0.074 176.066 176.094 0.077 0.000 1.020 181 V CA -0.656 61.637 62.300 -0.012 0.000 0.811 181 V CB 0.818 32.623 31.823 -0.030 0.000 1.031 181 V HN 0.738 nan 8.190 nan 0.000 0.439 182 A N 7.845 130.673 122.820 0.013 0.000 2.301 182 A HA 0.932 5.251 4.320 -0.001 0.000 0.312 182 A C -2.544 175.019 177.584 -0.035 0.000 1.182 182 A CA -1.738 50.290 52.037 -0.016 0.000 0.826 182 A CB 0.974 19.924 19.000 -0.084 0.000 1.134 182 A HN 0.530 nan 8.150 nan 0.000 0.501 183 P HA 0.358 nan 4.420 nan 0.000 0.281 183 P C -0.652 176.612 177.300 -0.061 0.000 1.249 183 P CA -0.243 62.657 63.100 -0.334 0.000 0.810 183 P CB 1.384 32.567 31.700 -0.861 0.000 1.008 184 S N 1.139 116.897 115.700 0.096 0.000 2.500 184 S HA 0.267 4.737 4.470 -0.001 0.000 0.301 184 S C -0.868 173.927 174.600 0.325 0.000 1.092 184 S CA -0.608 57.685 58.200 0.155 0.000 1.030 184 S CB 1.039 64.310 63.200 0.118 0.000 1.031 184 S HN 0.526 nan 8.310 nan 0.000 0.483 185 W N 5.221 126.517 121.300 -0.006 0.000 2.485 185 W HA 0.320 4.979 4.660 -0.001 0.000 0.315 185 W C -0.356 176.088 176.519 -0.126 0.000 1.304 185 W CA -0.286 56.930 57.345 -0.215 0.000 1.345 185 W CB 0.159 29.497 29.460 -0.203 0.000 1.368 185 W HN 0.625 nan 8.180 nan 0.000 0.497 186 R N 9.369 129.654 120.500 -0.358 0.000 2.335 186 R HA 0.227 4.566 4.340 -0.001 0.000 0.302 186 R C -1.941 174.087 176.300 -0.454 0.000 1.147 186 R CA -1.374 54.537 56.100 -0.316 0.000 1.111 186 R CB 1.019 31.257 30.300 -0.103 0.000 1.122 186 R HN 0.158 nan 8.270 nan 0.000 0.557 187 P HA 0.123 nan 4.420 nan 0.000 0.253 187 P C -0.425 176.779 177.300 -0.161 0.000 1.459 187 P CA -0.134 62.784 63.100 -0.304 0.000 0.908 187 P CB 0.620 32.309 31.700 -0.019 0.000 1.470 188 D N 1.688 121.933 120.400 -0.258 0.000 2.192 188 D HA -0.225 4.414 4.640 -0.001 0.000 0.189 188 D C 1.736 177.551 176.300 -0.809 0.000 1.007 188 D CA 1.659 55.257 54.000 -0.670 0.000 0.859 188 D CB -0.347 40.272 40.800 -0.301 0.000 0.936 188 D HN 0.285 nan 8.370 nan 0.000 0.447 189 K N 0.091 120.126 120.400 -0.608 0.000 2.209 189 K HA -0.068 4.251 4.320 -0.001 0.000 0.204 189 K C 2.098 178.455 176.600 -0.406 0.000 1.048 189 K CA 0.523 56.407 56.287 -0.672 0.000 0.940 189 K CB 0.033 31.771 32.500 -1.270 0.000 0.729 189 K HN 0.092 nan 8.250 nan 0.000 0.451 190 V N 1.179 120.950 119.914 -0.237 0.000 2.379 190 V HA -0.209 3.910 4.120 -0.001 0.000 0.245 190 V C 1.961 178.348 176.094 0.489 0.000 1.044 190 V CA 1.692 64.146 62.300 0.256 0.000 1.036 190 V CB -0.554 31.464 31.823 0.324 0.000 0.664 190 V HN 0.318 nan 8.190 nan 0.000 0.453 191 F N 0.378 120.537 119.950 0.348 0.000 2.698 191 F HA 0.334 4.861 4.527 -0.001 0.000 0.295 191 F C 1.109 177.097 175.800 0.313 0.000 1.124 191 F CA -0.347 57.877 58.000 0.373 0.000 1.426 191 F CB -0.539 38.629 39.000 0.279 0.000 1.120 191 F HN -0.087 nan 8.300 nan 0.000 0.583 192 K N 2.265 122.662 120.400 -0.005 0.000 2.307 192 K HA 0.194 4.513 4.320 -0.001 0.000 0.240 192 K C 1.123 177.717 176.600 -0.009 0.000 1.214 192 K CA -0.127 56.178 56.287 0.030 0.000 1.149 192 K CB 0.154 32.590 32.500 -0.107 0.000 1.668 192 K HN 0.435 nan 8.250 nan 0.000 0.314 193 I N 1.849 122.314 120.570 -0.175 0.000 2.614 193 I HA -0.228 3.941 4.170 -0.001 0.000 0.258 193 I C 2.184 178.007 176.117 -0.489 0.000 1.189 193 I CA 1.281 62.069 61.300 -0.852 0.000 1.462 193 I CB 0.228 37.513 38.000 -1.192 0.000 1.092 193 I HN 0.481 nan 8.210 nan 0.000 0.442 194 E N 1.206 121.291 120.200 -0.192 0.000 2.427 194 E HA -0.084 4.266 4.350 -0.001 0.000 0.196 194 E C 0.746 177.324 176.600 -0.037 0.000 1.028 194 E CA 0.184 56.523 56.400 -0.100 0.000 0.864 194 E CB -0.432 29.247 29.700 -0.034 0.000 0.813 194 E HN 0.453 nan 8.360 nan 0.000 0.514 195 L N 2.131 123.352 121.223 -0.003 0.000 2.417 195 L HA 0.055 4.394 4.340 -0.001 0.000 0.268 195 L C 1.209 178.124 176.870 0.075 0.000 1.158 195 L CA -0.585 54.277 54.840 0.037 0.000 0.819 195 L CB 0.513 42.599 42.059 0.044 0.000 1.112 195 L HN -0.174 nan 8.230 nan 0.000 0.458 196 D N 2.593 123.028 120.400 0.057 0.000 2.158 196 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 196 D C 1.773 178.134 176.300 0.102 0.000 0.995 196 D CA 1.703 55.744 54.000 0.069 0.000 0.846 196 D CB 0.028 40.856 40.800 0.048 0.000 0.941 196 D HN 0.845 nan 8.370 nan 0.000 0.456 197 G N -0.621 108.244 108.800 0.108 0.000 3.026 197 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.208 197 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.208 197 G C 1.146 176.136 174.900 0.150 0.000 1.169 197 G CA -0.356 44.812 45.100 0.114 0.000 0.788 197 G HN 0.175 nan 8.290 nan 0.000 0.533 198 F N 1.184 121.159 119.950 0.040 0.000 2.095 198 F HA -0.167 4.359 4.527 -0.001 0.000 0.298 198 F C 2.434 178.293 175.800 0.098 0.000 1.104 198 F CA 1.667 59.703 58.000 0.060 0.000 1.232 198 F CB -0.102 38.901 39.000 0.005 0.000 0.987 198 F HN 0.030 nan 8.300 nan 0.000 0.475 199 V N 0.573 120.500 119.914 0.022 0.000 2.307 199 V HA -0.287 3.832 4.120 -0.001 0.000 0.245 199 V C 2.138 178.166 176.094 -0.109 0.000 1.045 199 V CA 2.155 64.404 62.300 -0.086 0.000 1.024 199 V CB -0.803 31.052 31.823 0.053 0.000 0.651 199 V HN 0.278 nan 8.190 nan 0.000 0.449 200 D N -0.846 119.539 120.400 -0.025 0.000 2.104 200 D HA -0.224 4.415 4.640 -0.001 0.000 0.194 200 D C 1.943 178.215 176.300 -0.047 0.000 0.994 200 D CA 1.748 55.737 54.000 -0.019 0.000 0.830 200 D CB -0.365 40.452 40.800 0.028 0.000 0.959 200 D HN 0.580 nan 8.370 nan 0.000 0.452 201 Y N 0.987 121.200 120.300 -0.145 0.000 2.145 201 Y HA -0.190 4.359 4.550 -0.001 0.000 0.286 201 Y C 2.197 177.967 175.900 -0.217 0.000 1.145 201 Y CA 1.006 59.011 58.100 -0.158 0.000 1.148 201 Y CB -0.435 37.934 38.460 -0.150 0.000 0.981 201 Y HN -0.085 nan 8.280 nan 0.000 0.507 202 L N 0.891 121.908 121.223 -0.344 0.000 2.042 202 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 202 L C 2.438 179.129 176.870 -0.298 0.000 1.076 202 L CA 1.805 56.410 54.840 -0.393 0.000 0.749 202 L CB -0.663 41.099 42.059 -0.495 0.000 0.893 202 L HN 0.164 nan 8.230 nan 0.000 0.432 203 R N -0.724 119.639 120.500 -0.229 0.000 2.096 203 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 203 R C 2.217 178.404 176.300 -0.187 0.000 1.127 203 R CA 1.511 57.513 56.100 -0.162 0.000 0.968 203 R CB -0.245 29.991 30.300 -0.106 0.000 0.861 203 R HN 0.414 nan 8.270 nan 0.000 0.440 204 K N 0.319 120.561 120.400 -0.263 0.000 2.097 204 K HA -0.119 4.200 4.320 -0.001 0.000 0.205 204 K C 1.987 178.401 176.600 -0.310 0.000 1.050 204 K CA 0.773 56.898 56.287 -0.270 0.000 0.938 204 K CB -0.152 32.166 32.500 -0.302 0.000 0.718 204 K HN 0.020 nan 8.250 nan 0.000 0.442 205 L N 2.119 123.075 121.223 -0.446 0.000 2.056 205 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 205 L C 1.791 178.566 176.870 -0.158 0.000 1.078 205 L CA 1.779 56.430 54.840 -0.315 0.000 0.749 205 L CB -0.308 41.557 42.059 -0.323 0.000 0.901 205 L HN 0.136 nan 8.230 nan 0.000 0.433 206 E N -0.412 119.697 120.200 -0.151 0.000 2.058 206 E HA -0.245 4.105 4.350 -0.001 0.000 0.194 206 E C 2.140 178.696 176.600 -0.073 0.000 0.997 206 E CA 1.302 57.646 56.400 -0.093 0.000 0.801 206 E CB -0.318 29.330 29.700 -0.086 0.000 0.746 206 E HN 0.653 nan 8.360 nan 0.000 0.450 207 A N 1.269 124.037 122.820 -0.086 0.000 1.930 207 A HA -0.038 4.282 4.320 -0.001 0.000 0.217 207 A C 2.346 179.896 177.584 -0.058 0.000 1.175 207 A CA 1.497 53.495 52.037 -0.065 0.000 0.627 207 A CB -0.461 18.498 19.000 -0.067 0.000 0.815 207 A HN 0.286 nan 8.150 nan 0.000 0.443 208 A N -0.479 122.300 122.820 -0.069 0.000 1.930 208 A HA 0.269 4.588 4.320 -0.001 0.000 0.217 208 A C 2.255 179.825 177.584 -0.024 0.000 1.175 208 A CA 1.840 53.847 52.037 -0.048 0.000 0.627 208 A CB -0.599 18.375 19.000 -0.043 0.000 0.815 208 A HN 1.050 nan 8.150 nan 0.000 0.443 209 A N -1.695 121.117 122.820 -0.013 0.000 2.267 209 A HA 0.312 4.632 4.320 -0.001 0.000 0.213 209 A C 0.293 177.877 177.584 0.000 0.000 1.192 209 A CA 0.701 52.745 52.037 0.013 0.000 0.851 209 A CB 0.039 19.058 19.000 0.032 0.000 0.881 209 A HN 0.387 nan 8.150 nan 0.000 0.494 210 D N -0.518 119.873 120.400 -0.016 0.000 2.716 210 D HA -0.118 4.521 4.640 -0.001 0.000 0.239 210 D C -0.624 175.668 176.300 -0.013 0.000 1.125 210 D CA 1.076 55.067 54.000 -0.015 0.000 0.681 210 D CB -1.637 39.158 40.800 -0.008 0.000 1.070 210 D HN 0.225 nan 8.370 nan 0.000 0.432 211 V N 0.394 120.296 119.914 -0.020 0.000 2.686 211 V HA 0.351 4.471 4.120 -0.001 0.000 0.306 211 V C 0.241 176.318 176.094 -0.028 0.000 1.065 211 V CA -0.775 61.513 62.300 -0.020 0.000 0.894 211 V CB 2.188 33.999 31.823 -0.021 0.000 1.004 211 V HN 0.165 nan 8.190 nan 0.000 0.424 212 S N 5.356 121.042 115.700 -0.022 0.000 2.422 212 S HA 0.517 4.986 4.470 -0.001 0.000 0.283 212 S C -0.297 174.292 174.600 -0.019 0.000 1.163 212 S CA -0.414 57.773 58.200 -0.021 0.000 1.054 212 S CB -0.265 62.927 63.200 -0.013 0.000 0.967 212 S HN 0.511 nan 8.310 nan 0.000 0.499 213 I N 5.796 126.352 120.570 -0.023 0.000 2.287 213 I HA 0.228 4.397 4.170 -0.001 0.000 0.290 213 I C 1.184 177.310 176.117 0.015 0.000 1.069 213 I CA -0.294 60.998 61.300 -0.014 0.000 1.237 213 I CB 0.966 38.950 38.000 -0.026 0.000 1.418 213 I HN 0.805 nan 8.210 nan 0.000 0.481 214 T N 1.572 116.142 114.554 0.027 0.000 2.966 214 T HA 0.321 4.670 4.350 -0.001 0.000 0.254 214 T C 0.834 175.579 174.700 0.074 0.000 0.961 214 T CA -0.281 61.848 62.100 0.048 0.000 0.915 214 T CB 0.432 69.320 68.868 0.033 0.000 1.186 214 T HN 0.345 nan 8.240 nan 0.000 0.505 215 R N -0.576 119.965 120.500 0.068 0.000 2.832 215 R HA 0.602 4.941 4.340 -0.001 0.000 0.271 215 R C 0.051 176.424 176.300 0.122 0.000 0.996 215 R CA -0.888 55.273 56.100 0.103 0.000 0.977 215 R CB 1.166 31.510 30.300 0.074 0.000 1.168 215 R HN 0.017 nan 8.270 nan 0.000 0.482 216 F N 1.405 121.375 119.950 0.034 0.000 2.134 216 F HA -0.224 4.302 4.527 -0.001 0.000 0.299 216 F C 1.789 177.533 175.800 -0.093 0.000 1.097 216 F CA 2.106 60.106 58.000 0.000 0.000 1.264 216 F CB 0.013 39.001 39.000 -0.021 0.000 1.001 216 F HN 0.656 nan 8.300 nan 0.000 0.479 217 D N 0.015 120.440 120.400 0.042 0.000 2.182 217 D HA -0.195 4.444 4.640 -0.001 0.000 0.201 217 D C 1.746 177.948 176.300 -0.163 0.000 0.986 217 D CA 1.572 55.528 54.000 -0.074 0.000 0.847 217 D CB -0.232 40.570 40.800 0.004 0.000 0.942 217 D HN 0.276 nan 8.370 nan 0.000 0.467 218 D N -0.286 120.046 120.400 -0.113 0.000 2.144 218 D HA -0.143 4.496 4.640 -0.001 0.000 0.199 218 D C 2.061 178.252 176.300 -0.182 0.000 0.984 218 D CA 0.378 54.314 54.000 -0.106 0.000 0.834 218 D CB -0.305 40.464 40.800 -0.051 0.000 0.955 218 D HN 0.247 nan 8.370 nan 0.000 0.465 219 L N 1.366 122.415 121.223 -0.290 0.000 2.046 219 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 219 L C 2.191 178.744 176.870 -0.527 0.000 1.077 219 L CA 1.583 56.198 54.840 -0.376 0.000 0.747 219 L CB -0.292 41.458 42.059 -0.516 0.000 0.896 219 L HN -0.137 nan 8.230 nan 0.000 0.432 220 R N -0.937 119.099 120.500 -0.773 0.000 2.091 220 R HA -0.189 4.150 4.340 -0.001 0.000 0.238 220 R C 2.210 178.280 176.300 -0.383 0.000 1.136 220 R CA 1.871 57.371 56.100 -1.000 0.000 0.959 220 R CB -0.453 29.305 30.300 -0.904 0.000 0.856 220 R HN 0.577 nan 8.270 nan 0.000 0.437 221 Q N 0.191 119.868 119.800 -0.206 0.000 2.050 221 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 221 Q C 2.297 178.290 176.000 -0.011 0.000 0.980 221 Q CA 1.640 57.410 55.803 -0.056 0.000 0.840 221 Q CB -0.222 28.490 28.738 -0.043 0.000 0.898 221 Q HN 0.368 nan 8.270 nan 0.000 0.424 222 A N 1.038 123.834 122.820 -0.040 0.000 1.877 222 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 222 A C 2.113 179.762 177.584 0.110 0.000 1.186 222 A CA 1.221 53.270 52.037 0.021 0.000 0.620 222 A CB -0.768 18.228 19.000 -0.007 0.000 0.822 222 A HN 0.289 nan 8.150 nan 0.000 0.443 223 L N -0.788 120.499 121.223 0.107 0.000 2.083 223 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 223 L C 2.765 179.828 176.870 0.321 0.000 1.083 223 L CA 1.689 56.719 54.840 0.316 0.000 0.752 223 L CB -0.918 41.352 42.059 0.351 0.000 0.899 223 L HN 0.351 nan 8.230 nan 0.000 0.433 224 T N -0.637 114.094 114.554 0.296 0.000 2.746 224 T HA -0.172 4.177 4.350 -0.001 0.000 0.267 224 T C 2.033 176.811 174.700 0.131 0.000 1.039 224 T CA 1.206 63.433 62.100 0.211 0.000 1.142 224 T CB -0.142 68.851 68.868 0.208 0.000 0.866 224 T HN 0.296 nan 8.240 nan 0.000 0.444 225 R N 0.569 121.154 120.500 0.142 0.000 2.073 225 R HA -0.004 4.335 4.340 -0.001 0.000 0.234 225 R C 2.705 179.138 176.300 0.221 0.000 1.134 225 R CA 1.026 57.212 56.100 0.144 0.000 0.952 225 R CB -0.133 30.233 30.300 0.110 0.000 0.850 225 R HN 0.182 nan 8.270 nan 0.000 0.433 226 R N 0.826 121.500 120.500 0.291 0.000 2.092 226 R HA -0.032 4.307 4.340 -0.001 0.000 0.231 226 R C 2.327 178.916 176.300 0.482 0.000 1.119 226 R CA 0.991 57.383 56.100 0.486 0.000 0.970 226 R CB -0.823 29.851 30.300 0.624 0.000 0.864 226 R HN 0.283 nan 8.270 nan 0.000 0.440 227 L N 0.936 122.203 121.223 0.074 0.000 2.083 227 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 227 L C 1.772 178.725 176.870 0.138 0.000 1.083 227 L CA 1.342 56.050 54.840 -0.220 0.000 0.752 227 L CB -0.428 41.331 42.059 -0.500 0.000 0.899 227 L HN 0.071 nan 8.230 nan 0.000 0.433 228 D N -1.353 119.133 120.400 0.144 0.000 2.144 228 D HA -0.218 4.421 4.640 -0.001 0.000 0.199 228 D C 1.987 178.441 176.300 0.258 0.000 0.984 228 D CA 1.226 55.325 54.000 0.165 0.000 0.834 228 D CB -0.112 40.762 40.800 0.123 0.000 0.955 228 D HN 0.381 nan 8.370 nan 0.000 0.465 229 H N -0.589 118.631 119.070 0.251 0.000 2.357 229 H HA -0.079 4.476 4.556 -0.001 0.000 0.301 229 H C 1.796 177.277 175.328 0.254 0.000 1.082 229 H CA 1.347 57.536 56.048 0.235 0.000 1.342 229 H CB -0.371 29.542 29.762 0.251 0.000 1.389 229 H HN 0.002 nan 8.280 nan 0.000 0.511 230 F N 0.516 120.576 119.950 0.183 0.000 2.102 230 F HA -0.124 4.403 4.527 -0.001 0.000 0.298 230 F C 2.756 178.594 175.800 0.064 0.000 1.105 230 F CA 1.287 59.359 58.000 0.120 0.000 1.239 230 F CB -1.040 38.163 39.000 0.338 0.000 0.991 230 F HN 0.349 nan 8.300 nan 0.000 0.474 231 A N 0.065 123.136 122.820 0.418 0.000 1.873 231 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 231 A C 2.421 180.078 177.584 0.122 0.000 1.193 231 A CA 2.183 54.427 52.037 0.345 0.000 0.629 231 A CB -1.474 17.727 19.000 0.336 0.000 0.826 231 A HN 0.328 nan 8.150 nan 0.000 0.447 232 A N -1.599 121.257 122.820 0.059 0.000 2.024 232 A HA -0.147 4.172 4.320 -0.001 0.000 0.220 232 A C 1.891 179.422 177.584 -0.089 0.000 1.164 232 A CA 1.633 53.662 52.037 -0.013 0.000 0.643 232 A CB -0.993 17.997 19.000 -0.016 0.000 0.806 232 A HN 0.635 nan 8.150 nan 0.000 0.451 233 C N -1.026 118.165 119.300 -0.181 0.000 2.693 233 C HA 0.507 4.966 4.460 -0.001 0.000 0.286 233 C C 1.781 176.678 174.990 -0.156 0.000 1.277 233 C CA 0.050 58.937 59.018 -0.218 0.000 1.705 233 C CB -1.184 26.314 27.740 -0.404 0.000 1.879 233 C HN 1.071 nan 8.230 nan 0.000 0.607 234 G N 0.112 108.856 108.800 -0.093 0.000 2.132 234 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.234 234 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.234 234 G C 0.221 175.043 174.900 -0.130 0.000 0.989 234 G CA 0.093 45.148 45.100 -0.075 0.000 0.676 234 G HN 0.603 nan 8.290 nan 0.000 0.522 235 C N 0.971 120.161 119.300 -0.183 0.000 2.648 235 C HA 0.634 5.093 4.460 -0.001 0.000 0.419 235 C C 1.786 176.358 174.990 -0.698 0.000 1.352 235 C CA 0.597 59.385 59.018 -0.384 0.000 1.816 235 C CB -0.214 27.301 27.740 -0.375 0.000 2.598 235 C HN 0.681 nan 8.230 nan 0.000 0.598 236 R N 3.813 123.922 120.500 -0.651 0.000 2.541 236 R HA 0.591 4.930 4.340 -0.001 0.000 0.332 236 R C -0.183 175.868 176.300 -0.415 0.000 0.951 236 R CA 0.090 55.844 56.100 -0.577 0.000 1.136 236 R CB 0.164 30.415 30.300 -0.081 0.000 1.449 236 R HN 0.651 nan 8.270 nan 0.000 0.531 237 A N 0.877 123.427 122.820 -0.451 0.000 2.606 237 A HA 0.696 5.015 4.320 -0.001 0.000 0.293 237 A C -1.018 176.519 177.584 -0.077 0.000 1.082 237 A CA -0.615 51.382 52.037 -0.066 0.000 0.685 237 A CB 1.753 20.927 19.000 0.289 0.000 1.284 237 A HN 0.246 nan 8.150 nan 0.000 0.408 238 S N 0.134 115.835 115.700 0.003 0.000 2.634 238 S HA 0.860 5.329 4.470 -0.001 0.000 0.296 238 S C -1.223 173.398 174.600 0.035 0.000 1.104 238 S CA -0.548 57.662 58.200 0.017 0.000 0.920 238 S CB 2.070 65.124 63.200 -0.244 0.000 1.111 238 S HN 0.841 nan 8.310 nan 0.000 0.493 239 D N -0.852 119.487 120.400 -0.103 0.000 2.756 239 D HA 0.571 5.210 4.640 -0.001 0.000 0.226 239 D C -2.012 174.109 176.300 -0.299 0.000 1.186 239 D CA -0.209 53.778 54.000 -0.022 0.000 0.845 239 D CB 1.535 42.367 40.800 0.052 0.000 1.610 239 D HN 0.734 nan 8.370 nan 0.000 0.465 240 H N 0.276 119.502 119.070 0.261 0.000 3.018 240 H HA 0.566 5.122 4.556 -0.001 0.000 0.334 240 H C 0.071 175.612 175.328 0.355 0.000 0.983 240 H CA -0.885 55.379 56.048 0.360 0.000 1.363 240 H CB 2.085 32.027 29.762 0.301 0.000 1.668 240 H HN 0.341 nan 8.280 nan 0.000 0.513 241 G N 3.377 112.445 108.800 0.447 0.000 2.391 241 G HA2 0.462 4.421 3.960 -0.001 0.000 0.305 241 G HA3 0.462 4.421 3.960 -0.001 0.000 0.305 241 G C -0.356 174.832 174.900 0.481 0.000 1.072 241 G CA -0.429 44.913 45.100 0.404 0.000 1.016 241 G HN 0.612 nan 8.290 nan 0.000 0.418 242 I N 2.597 123.445 120.570 0.464 0.000 2.359 242 I HA 0.232 4.402 4.170 -0.001 0.000 0.284 242 I C 0.321 176.660 176.117 0.370 0.000 1.018 242 I CA -0.551 61.007 61.300 0.431 0.000 1.173 242 I CB 1.932 40.135 38.000 0.338 0.000 1.326 242 I HN 0.414 nan 8.210 nan 0.000 0.462 243 E N 2.366 122.761 120.200 0.326 0.000 2.122 243 E HA 0.020 4.369 4.350 -0.001 0.000 0.190 243 E C 0.078 176.812 176.600 0.223 0.000 0.977 243 E CA 0.936 57.497 56.400 0.267 0.000 0.820 243 E CB 0.311 30.143 29.700 0.220 0.000 0.770 243 E HN 0.441 nan 8.360 nan 0.000 0.462 244 T N 1.314 116.002 114.554 0.223 0.000 2.991 244 T HA 0.324 4.673 4.350 -0.001 0.000 0.347 244 T C -0.852 173.971 174.700 0.206 0.000 1.122 244 T CA -0.616 61.599 62.100 0.190 0.000 1.062 244 T CB 0.578 69.542 68.868 0.160 0.000 1.043 244 T HN -0.078 nan 8.240 nan 0.000 0.491 245 L N 5.033 126.374 121.223 0.197 0.000 2.369 245 L HA 0.445 4.784 4.340 -0.001 0.000 0.279 245 L C 0.200 177.185 176.870 0.193 0.000 1.108 245 L CA 0.452 55.403 54.840 0.184 0.000 0.852 245 L CB -0.139 42.021 42.059 0.168 0.000 1.169 245 L HN 0.485 nan 8.230 nan 0.000 0.452 246 R N 4.348 124.963 120.500 0.191 0.000 2.939 246 R HA 0.728 5.067 4.340 -0.001 0.000 0.254 246 R C -1.539 174.920 176.300 0.265 0.000 1.123 246 R CA -0.834 55.400 56.100 0.223 0.000 1.020 246 R CB 1.941 32.347 30.300 0.176 0.000 1.206 246 R HN 0.510 nan 8.270 nan 0.000 0.491 247 F N -0.044 119.982 119.950 0.127 0.000 2.639 247 F HA 0.611 5.138 4.527 -0.001 0.000 0.320 247 F C -1.902 173.976 175.800 0.130 0.000 1.128 247 F CA -0.278 57.743 58.000 0.035 0.000 1.037 247 F CB 1.997 40.877 39.000 -0.200 0.000 1.288 247 F HN 0.675 nan 8.300 nan 0.000 0.463 248 A N 5.760 128.012 122.820 -0.946 0.000 2.517 248 A HA 0.795 5.115 4.320 -0.001 0.000 0.297 248 A C -3.141 173.830 177.584 -1.022 0.000 1.050 248 A CA -1.773 49.895 52.037 -0.616 0.000 0.694 248 A CB 1.587 20.459 19.000 -0.214 0.000 1.277 248 A HN 0.375 nan 8.150 nan 0.000 0.400 249 P HA 0.165 nan 4.420 nan 0.000 0.265 249 P C -0.092 177.039 177.300 -0.282 0.000 1.187 249 P CA 0.020 62.917 63.100 -0.339 0.000 0.766 249 P CB 0.415 32.100 31.700 -0.025 0.000 0.820 250 V N 5.754 125.533 119.914 -0.225 0.000 2.450 250 V HA 0.080 4.199 4.120 -0.001 0.000 0.281 250 V C -1.085 174.922 176.094 -0.144 0.000 1.019 250 V CA -0.564 61.620 62.300 -0.194 0.000 1.062 250 V CB -0.435 31.294 31.823 -0.155 0.000 0.979 250 V HN 0.668 nan 8.190 nan 0.000 0.477 251 P HA 0.338 nan 4.420 nan 0.000 0.282 251 P C -0.827 176.398 177.300 -0.125 0.000 1.287 251 P CA -0.648 62.384 63.100 -0.113 0.000 0.792 251 P CB 0.609 32.249 31.700 -0.100 0.000 1.163 252 D N -1.093 119.255 120.400 -0.086 0.000 2.371 252 D HA -0.017 4.623 4.640 -0.001 0.000 0.242 252 D C 0.422 176.663 176.300 -0.099 0.000 1.218 252 D CA -0.083 53.871 54.000 -0.076 0.000 0.945 252 D CB -0.205 40.571 40.800 -0.041 0.000 1.137 252 D HN 0.122 nan 8.370 nan 0.000 0.464 253 D N -0.096 120.260 120.400 -0.074 0.000 2.182 253 D HA -0.110 4.530 4.640 -0.001 0.000 0.201 253 D C 1.976 178.265 176.300 -0.018 0.000 0.986 253 D CA 1.962 55.928 54.000 -0.056 0.000 0.847 253 D CB -0.518 40.286 40.800 0.007 0.000 0.942 253 D HN 0.552 nan 8.370 nan 0.000 0.467 254 A N 0.524 123.338 122.820 -0.011 0.000 1.908 254 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 254 A C 2.147 179.732 177.584 0.000 0.000 1.181 254 A CA 1.933 53.972 52.037 0.004 0.000 0.627 254 A CB -0.622 18.378 19.000 0.001 0.000 0.818 254 A HN 0.186 nan 8.150 nan 0.000 0.445 255 Q N 0.011 119.798 119.800 -0.022 0.000 2.079 255 Q HA -0.020 4.319 4.340 -0.001 0.000 0.200 255 Q C 1.822 177.813 176.000 -0.015 0.000 0.974 255 Q CA 1.637 57.427 55.803 -0.022 0.000 0.840 255 Q CB -0.516 28.198 28.738 -0.040 0.000 0.898 255 Q HN 0.644 nan 8.270 nan 0.000 0.430 256 L N 0.349 121.537 121.223 -0.058 0.000 2.046 256 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 256 L C 1.896 178.843 176.870 0.128 0.000 1.077 256 L CA 1.330 56.146 54.840 -0.040 0.000 0.747 256 L CB -0.588 41.234 42.059 -0.395 0.000 0.896 256 L HN 0.235 nan 8.230 nan 0.000 0.432 257 D N 0.464 120.927 120.400 0.106 0.000 2.104 257 D HA -0.182 4.458 4.640 -0.001 0.000 0.194 257 D C 2.252 178.610 176.300 0.095 0.000 0.994 257 D CA 1.611 55.689 54.000 0.130 0.000 0.830 257 D CB -0.144 40.710 40.800 0.090 0.000 0.959 257 D HN 0.304 nan 8.370 nan 0.000 0.452 258 A N 0.655 123.510 122.820 0.058 0.000 1.908 258 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 258 A C 2.402 180.007 177.584 0.036 0.000 1.181 258 A CA 1.060 53.120 52.037 0.039 0.000 0.627 258 A CB -0.750 18.263 19.000 0.021 0.000 0.818 258 A HN 0.215 nan 8.150 nan 0.000 0.445 259 I N -1.074 119.524 120.570 0.047 0.000 2.179 259 I HA -0.220 3.949 4.170 -0.001 0.000 0.242 259 I C 2.420 178.527 176.117 -0.017 0.000 1.088 259 I CA 1.199 62.510 61.300 0.018 0.000 1.357 259 I CB -0.311 37.723 38.000 0.057 0.000 1.051 259 I HN 0.376 nan 8.210 nan 0.000 0.409 260 L N 1.299 122.560 121.223 0.064 0.000 2.042 260 L HA -0.111 4.228 4.340 -0.001 0.000 0.210 260 L C 2.349 179.250 176.870 0.053 0.000 1.076 260 L CA 2.238 57.112 54.840 0.058 0.000 0.749 260 L CB -1.321 40.882 42.059 0.241 0.000 0.893 260 L HN 0.215 nan 8.230 nan 0.000 0.432 261 G N -0.738 108.098 108.800 0.060 0.000 2.446 261 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.217 261 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.217 261 G C 1.700 176.615 174.900 0.025 0.000 1.168 261 G CA 1.010 46.137 45.100 0.045 0.000 0.771 261 G HN 0.430 nan 8.290 nan 0.000 0.551 262 K N -0.184 120.220 120.400 0.008 0.000 2.026 262 K HA -0.088 4.231 4.320 -0.001 0.000 0.208 262 K C 2.607 179.200 176.600 -0.012 0.000 1.048 262 K CA 1.236 57.520 56.287 -0.005 0.000 0.929 262 K CB -0.142 32.347 32.500 -0.018 0.000 0.713 262 K HN 0.097 nan 8.250 nan 0.000 0.439 263 R N 1.254 121.731 120.500 -0.037 0.000 2.091 263 R HA -0.113 4.226 4.340 -0.001 0.000 0.238 263 R C 1.909 178.235 176.300 0.042 0.000 1.136 263 R CA 1.317 57.393 56.100 -0.040 0.000 0.959 263 R CB -0.605 29.603 30.300 -0.154 0.000 0.856 263 R HN 0.039 nan 8.270 nan 0.000 0.437 264 L N 0.050 121.312 121.223 0.064 0.000 2.201 264 L HA 0.061 4.400 4.340 -0.001 0.000 0.212 264 L C 2.148 179.045 176.870 0.045 0.000 1.105 264 L CA 1.922 56.806 54.840 0.074 0.000 0.775 264 L CB -0.916 41.186 42.059 0.071 0.000 0.913 264 L HN 0.313 nan 8.230 nan 0.000 0.440 265 A N -1.381 121.458 122.820 0.031 0.000 2.169 265 A HA 0.381 4.700 4.320 -0.001 0.000 0.212 265 A C 1.840 179.435 177.584 0.019 0.000 1.153 265 A CA 0.866 52.917 52.037 0.022 0.000 0.756 265 A CB -0.458 18.551 19.000 0.016 0.000 0.813 265 A HN 0.512 nan 8.150 nan 0.000 0.471 266 G N -0.732 108.081 108.800 0.021 0.000 2.159 266 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.227 266 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.227 266 G C -0.182 174.722 174.900 0.007 0.000 0.986 266 G CA 0.173 45.283 45.100 0.017 0.000 0.651 266 G HN 0.602 nan 8.290 nan 0.000 0.523 267 E N 1.138 121.339 120.200 0.000 0.000 2.354 267 E HA 0.420 4.770 4.350 -0.001 0.000 0.269 267 E C 0.265 176.856 176.600 -0.015 0.000 1.036 267 E CA 0.003 56.400 56.400 -0.005 0.000 0.876 267 E CB 0.637 30.334 29.700 -0.005 0.000 1.009 267 E HN 0.160 nan 8.360 nan 0.000 0.416 268 T N 3.137 117.684 114.554 -0.013 0.000 2.888 268 T HA 0.149 4.499 4.350 -0.001 0.000 0.301 268 T C 0.286 174.972 174.700 -0.024 0.000 1.001 268 T CA -0.158 61.931 62.100 -0.018 0.000 1.147 268 T CB 0.160 69.022 68.868 -0.011 0.000 0.931 268 T HN 0.201 nan 8.240 nan 0.000 0.541 269 L N 2.910 124.111 121.223 -0.036 0.000 2.343 269 L HA 0.429 4.768 4.340 -0.001 0.000 0.275 269 L C 1.114 177.970 176.870 -0.023 0.000 1.056 269 L CA -0.877 53.939 54.840 -0.040 0.000 0.804 269 L CB 1.300 43.316 42.059 -0.072 0.000 1.203 269 L HN 0.739 nan 8.230 nan 0.000 0.440 270 S N 0.469 116.161 115.700 -0.014 0.000 2.645 270 S HA 0.175 4.644 4.470 -0.001 0.000 0.266 270 S C 0.806 175.408 174.600 0.004 0.000 1.258 270 S CA -0.751 57.448 58.200 -0.003 0.000 0.990 270 S CB 1.322 64.522 63.200 -0.000 0.000 0.967 270 S HN 0.577 nan 8.310 nan 0.000 0.556 271 E N -0.036 120.172 120.200 0.014 0.000 2.085 271 E HA -0.126 4.224 4.350 -0.001 0.000 0.194 271 E C 1.845 178.465 176.600 0.032 0.000 0.994 271 E CA 0.834 57.251 56.400 0.029 0.000 0.801 271 E CB -0.577 29.145 29.700 0.036 0.000 0.743 271 E HN 0.626 nan 8.360 nan 0.000 0.453 272 L N 1.873 123.110 121.223 0.024 0.000 2.012 272 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 272 L C 1.962 178.838 176.870 0.011 0.000 1.073 272 L CA 1.926 56.778 54.840 0.019 0.000 0.748 272 L CB -0.500 41.566 42.059 0.012 0.000 0.891 272 L HN 0.054 nan 8.230 nan 0.000 0.431 273 E N -0.511 119.694 120.200 0.008 0.000 2.077 273 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 273 E C 2.263 178.884 176.600 0.034 0.000 0.989 273 E CA 1.692 58.098 56.400 0.010 0.000 0.800 273 E CB -0.236 29.460 29.700 -0.006 0.000 0.746 273 E HN 0.578 nan 8.360 nan 0.000 0.452 274 I N 1.139 121.725 120.570 0.025 0.000 2.179 274 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 274 I C 2.587 178.764 176.117 0.101 0.000 1.088 274 I CA 1.001 62.331 61.300 0.049 0.000 1.357 274 I CB -0.357 37.663 38.000 0.033 0.000 1.051 274 I HN 0.086 nan 8.210 nan 0.000 0.409 275 A N 0.180 123.040 122.820 0.066 0.000 1.908 275 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 275 A C 2.264 179.838 177.584 -0.018 0.000 1.181 275 A CA 1.694 53.757 52.037 0.044 0.000 0.627 275 A CB -0.662 18.361 19.000 0.039 0.000 0.818 275 A HN 0.477 nan 8.150 nan 0.000 0.445 276 Q N -1.898 117.887 119.800 -0.025 0.000 2.050 276 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 276 Q C 1.965 177.939 176.000 -0.044 0.000 0.980 276 Q CA 1.741 57.496 55.803 -0.080 0.000 0.840 276 Q CB -0.306 28.395 28.738 -0.062 0.000 0.898 276 Q HN 0.752 nan 8.270 nan 0.000 0.424 277 F N 1.095 120.999 119.950 -0.076 0.000 2.075 277 F HA -0.227 4.299 4.527 -0.001 0.000 0.297 277 F C 2.290 178.131 175.800 0.069 0.000 1.113 277 F CA 1.766 59.755 58.000 -0.018 0.000 1.218 277 F CB -0.408 38.597 39.000 0.009 0.000 0.984 277 F HN -0.047 nan 8.300 nan 0.000 0.472 278 T N -0.454 114.261 114.554 0.268 0.000 2.684 278 T HA -0.211 4.138 4.350 -0.001 0.000 0.267 278 T C 1.832 176.549 174.700 0.028 0.000 1.036 278 T CA 2.198 64.431 62.100 0.222 0.000 1.148 278 T CB -0.725 68.304 68.868 0.267 0.000 0.863 278 T HN 0.327 nan 8.240 nan 0.000 0.436 279 T N 1.854 116.382 114.554 -0.042 0.000 2.788 279 T HA 0.011 4.360 4.350 -0.001 0.000 0.268 279 T C 2.390 177.027 174.700 -0.106 0.000 1.044 279 T CA 1.051 63.088 62.100 -0.105 0.000 1.139 279 T CB -0.520 68.185 68.868 -0.271 0.000 0.867 279 T HN 0.438 nan 8.240 nan 0.000 0.454 280 A N 1.055 123.776 122.820 -0.164 0.000 1.902 280 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 280 A C 2.583 180.204 177.584 0.061 0.000 1.181 280 A CA 1.464 53.395 52.037 -0.178 0.000 0.623 280 A CB -0.997 17.679 19.000 -0.540 0.000 0.818 280 A HN 0.363 nan 8.150 nan 0.000 0.443 281 V N 0.026 119.975 119.914 0.058 0.000 2.307 281 V HA -0.222 3.898 4.120 -0.001 0.000 0.245 281 V C 2.555 178.764 176.094 0.191 0.000 1.045 281 V CA 1.840 64.253 62.300 0.187 0.000 1.024 281 V CB -0.790 31.110 31.823 0.129 0.000 0.651 281 V HN 0.556 nan 8.190 nan 0.000 0.449 282 L N -0.405 120.842 121.223 0.040 0.000 2.083 282 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 282 L C 2.450 179.288 176.870 -0.052 0.000 1.083 282 L CA 1.053 55.853 54.840 -0.067 0.000 0.752 282 L CB -0.607 41.314 42.059 -0.229 0.000 0.899 282 L HN 0.203 nan 8.230 nan 0.000 0.433 283 V N -1.290 118.617 119.914 -0.010 0.000 2.379 283 V HA -0.277 3.843 4.120 -0.001 0.000 0.245 283 V C 2.051 178.136 176.094 -0.015 0.000 1.044 283 V CA 1.790 64.075 62.300 -0.025 0.000 1.036 283 V CB -0.539 31.283 31.823 -0.002 0.000 0.664 283 V HN 0.617 nan 8.190 nan 0.000 0.453 284 W N 0.451 121.696 121.300 -0.091 0.000 2.355 284 W HA -0.164 4.495 4.660 -0.001 0.000 0.309 284 W C 2.151 178.537 176.519 -0.222 0.000 1.206 284 W CA 1.638 58.924 57.345 -0.099 0.000 1.284 284 W CB -0.234 29.228 29.460 0.003 0.000 1.145 284 W HN 0.132 nan 8.180 nan 0.000 0.502 285 L N 0.358 121.529 121.223 -0.087 0.000 2.046 285 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 285 L C 2.720 178.910 176.870 -1.133 0.000 1.077 285 L CA 1.577 56.076 54.840 -0.568 0.000 0.747 285 L CB -1.555 40.444 42.059 -0.099 0.000 0.896 285 L HN 0.239 nan 8.230 nan 0.000 0.432 286 G N -0.234 108.207 108.800 -0.599 0.000 2.440 286 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.218 286 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.218 286 G C 1.718 176.373 174.900 -0.408 0.000 1.154 286 G CA 0.641 45.511 45.100 -0.383 0.000 0.767 286 G HN 0.308 nan 8.290 nan 0.000 0.552 287 R N -0.227 120.003 120.500 -0.451 0.000 2.096 287 R HA -0.055 4.285 4.340 -0.001 0.000 0.235 287 R C 2.833 178.807 176.300 -0.543 0.000 1.127 287 R CA 1.326 57.173 56.100 -0.421 0.000 0.968 287 R CB -0.190 29.875 30.300 -0.392 0.000 0.861 287 R HN 0.308 nan 8.270 nan 0.000 0.440 288 Q N -0.128 119.173 119.800 -0.831 0.000 2.079 288 Q HA -0.151 4.188 4.340 -0.001 0.000 0.200 288 Q C 2.008 177.602 176.000 -0.676 0.000 0.974 288 Q CA 1.580 56.868 55.803 -0.859 0.000 0.840 288 Q CB -0.502 27.538 28.738 -1.164 0.000 0.898 288 Q HN 0.438 nan 8.270 nan 0.000 0.430 289 Y N 0.998 120.981 120.300 -0.527 0.000 2.181 289 Y HA -0.107 4.443 4.550 -0.001 0.000 0.288 289 Y C 2.518 178.224 175.900 -0.324 0.000 1.146 289 Y CA 0.556 58.402 58.100 -0.424 0.000 1.164 289 Y CB -1.363 37.028 38.460 -0.116 0.000 0.982 289 Y HN 0.124 nan 8.280 nan 0.000 0.515 290 A N 0.424 123.165 122.820 -0.132 0.000 1.858 290 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 290 A C 2.545 180.023 177.584 -0.177 0.000 1.190 290 A CA 2.215 54.172 52.037 -0.134 0.000 0.617 290 A CB -1.323 17.592 19.000 -0.142 0.000 0.827 290 A HN 0.401 nan 8.150 nan 0.000 0.443 291 A N -0.405 122.266 122.820 -0.248 0.000 1.978 291 A HA -0.164 4.155 4.320 -0.001 0.000 0.220 291 A C 2.168 179.605 177.584 -0.244 0.000 1.170 291 A CA 1.619 53.512 52.037 -0.239 0.000 0.636 291 A CB -0.387 18.445 19.000 -0.282 0.000 0.810 291 A HN 0.567 nan 8.150 nan 0.000 0.448 292 R N -1.669 118.618 120.500 -0.355 0.000 2.317 292 R HA 0.244 4.583 4.340 -0.001 0.000 0.208 292 R C 1.208 177.432 176.300 -0.126 0.000 0.914 292 R CA 0.495 56.371 56.100 -0.374 0.000 1.060 292 R CB 0.007 29.754 30.300 -0.921 0.000 1.015 292 R HN 0.652 nan 8.270 nan 0.000 0.498 293 G N 0.551 109.303 108.800 -0.080 0.000 2.160 293 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.251 293 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.251 293 G C -0.436 174.563 174.900 0.164 0.000 1.008 293 G CA -0.095 45.018 45.100 0.021 0.000 0.724 293 G HN 0.156 nan 8.290 nan 0.000 0.514 294 W N -0.855 120.392 121.300 -0.088 0.000 2.215 294 W HA 0.670 5.329 4.660 -0.001 0.000 0.342 294 W C 0.814 177.219 176.519 -0.190 0.000 1.237 294 W CA -1.127 56.155 57.345 -0.105 0.000 1.283 294 W CB 0.453 29.870 29.460 -0.073 0.000 1.131 294 W HN 0.069 nan 8.180 nan 0.000 0.606 298 L N 2.896 124.197 121.223 0.129 0.000 2.318 298 L HA 0.494 4.833 4.340 -0.001 0.000 0.277 298 L C -0.887 176.016 176.870 0.055 0.000 1.008 298 L CA -0.626 54.295 54.840 0.136 0.000 0.846 298 L CB 0.885 42.988 42.059 0.074 0.000 1.220 298 L HN 0.625 nan 8.230 nan 0.000 0.423 299 H N 4.112 123.217 119.070 0.059 0.000 2.685 299 H HA 0.488 5.043 4.556 -0.001 0.000 0.286 299 H C -0.396 175.024 175.328 0.154 0.000 1.102 299 H CA -0.067 55.824 56.048 -0.262 0.000 1.254 299 H CB 0.766 30.012 29.762 -0.860 0.000 1.397 299 H HN 0.411 nan 8.280 nan 0.000 0.473 300 I N 1.816 122.650 120.570 0.439 0.000 2.441 300 I HA 0.409 4.578 4.170 -0.001 0.000 0.295 300 I C 0.921 177.395 176.117 0.595 0.000 0.994 300 I CA -0.316 61.273 61.300 0.481 0.000 1.144 300 I CB 1.968 40.165 38.000 0.328 0.000 1.314 300 I HN 0.867 nan 8.210 nan 0.000 0.445 301 G N 3.809 112.888 108.800 0.465 0.000 2.192 301 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.193 301 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.193 301 G C 0.193 175.248 174.900 0.260 0.000 0.999 301 G CA -0.168 45.138 45.100 0.343 0.000 0.659 301 G HN 0.923 nan 8.290 nan 0.000 0.503 302 A N -0.073 122.938 122.820 0.318 0.000 2.332 302 A HA 0.758 5.077 4.320 -0.001 0.000 0.258 302 A C 0.183 177.858 177.584 0.153 0.000 1.087 302 A CA 0.221 52.371 52.037 0.189 0.000 0.802 302 A CB 0.700 19.904 19.000 0.339 0.000 1.042 302 A HN 1.321 nan 8.150 nan 0.000 0.489 303 I N 1.277 121.893 120.570 0.075 0.000 2.410 303 I HA 0.454 4.623 4.170 -0.001 0.000 0.286 303 I C -0.307 175.861 176.117 0.084 0.000 1.009 303 I CA -0.559 60.784 61.300 0.071 0.000 1.111 303 I CB 0.787 38.805 38.000 0.030 0.000 1.262 303 I HN 0.807 nan 8.210 nan 0.000 0.443 304 R N 5.527 126.094 120.500 0.111 0.000 2.828 304 R HA 0.491 4.830 4.340 -0.001 0.000 0.264 304 R C -0.178 176.177 176.300 0.092 0.000 1.022 304 R CA -0.956 55.228 56.100 0.140 0.000 1.021 304 R CB 0.686 31.093 30.300 0.178 0.000 1.163 304 R HN 0.643 nan 8.270 nan 0.000 0.494 305 N N 1.675 120.460 118.700 0.142 0.000 2.714 305 N HA -0.195 4.545 4.740 -0.001 0.000 0.253 305 N C -0.230 175.292 175.510 0.020 0.000 1.024 305 N CA 0.437 53.544 53.050 0.095 0.000 0.726 305 N CB -1.038 37.389 38.487 -0.101 0.000 0.908 305 N HN 0.700 nan 8.380 nan 0.000 0.542 306 N N 0.284 119.037 118.700 0.089 0.000 2.396 306 N HA -0.092 4.647 4.740 -0.001 0.000 0.180 306 N C 0.344 175.866 175.510 0.021 0.000 1.028 306 N CA 0.613 53.692 53.050 0.049 0.000 0.893 306 N CB 0.082 38.615 38.487 0.077 0.000 0.967 306 N HN 0.375 nan 8.380 nan 0.000 0.440 307 N N 1.010 119.716 118.700 0.010 0.000 2.546 307 N HA 0.127 4.866 4.740 -0.001 0.000 0.238 307 N C 0.368 175.810 175.510 -0.113 0.000 0.984 307 N CA 0.027 53.019 53.050 -0.096 0.000 0.935 307 N CB 0.980 39.315 38.487 -0.254 0.000 1.122 307 N HN -0.123 nan 8.380 nan 0.000 0.510 308 T N 1.890 116.407 114.554 -0.063 0.000 2.737 308 T HA -0.094 4.255 4.350 -0.001 0.000 0.265 308 T C 1.235 175.938 174.700 0.006 0.000 1.038 308 T CA 0.853 62.945 62.100 -0.013 0.000 1.144 308 T CB 0.094 68.947 68.868 -0.027 0.000 0.866 308 T HN 0.507 nan 8.240 nan 0.000 0.434 312 R N 1.089 121.601 120.500 0.021 0.000 2.120 312 R HA 0.010 4.349 4.340 -0.001 0.000 0.234 312 R C 1.588 177.807 176.300 -0.136 0.000 1.123 312 R CA 2.105 58.178 56.100 -0.045 0.000 0.975 312 R CB -0.244 30.077 30.300 0.035 0.000 0.866 312 R HN 0.401 nan 8.270 nan 0.000 0.446 313 L N -0.639 120.503 121.223 -0.135 0.000 2.298 313 L HA 0.046 4.385 4.340 -0.001 0.000 0.209 313 L C 1.706 178.495 176.870 -0.136 0.000 1.084 313 L CA 0.663 55.433 54.840 -0.117 0.000 0.816 313 L CB 0.120 42.126 42.059 -0.089 0.000 0.967 313 L HN 0.125 nan 8.230 nan 0.000 0.460 314 L N -1.419 119.705 121.223 -0.165 0.000 2.749 314 L HA 0.440 4.780 4.340 -0.001 0.000 0.242 314 L C 1.037 177.802 176.870 -0.175 0.000 1.103 314 L CA 0.194 54.966 54.840 -0.113 0.000 0.906 314 L CB 0.281 42.342 42.059 0.003 0.000 1.228 314 L HN 0.295 nan 8.230 nan 0.000 0.517 315 G N 1.305 109.852 108.800 -0.422 0.000 2.741 315 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.222 315 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.222 315 G C -2.761 172.023 174.900 -0.193 0.000 1.364 315 G CA -0.619 44.117 45.100 -0.606 0.000 0.866 315 G HN 0.018 nan 8.290 nan 0.000 0.555 316 P HA 0.412 nan 4.420 nan 0.000 0.274 316 P C -0.270 177.072 177.300 0.070 0.000 1.246 316 P CA 0.616 63.835 63.100 0.198 0.000 0.795 316 P CB 0.112 31.948 31.700 0.227 0.000 1.006 317 D N -1.316 119.114 120.400 0.050 0.000 2.689 317 D HA -0.128 4.511 4.640 -0.001 0.000 0.237 317 D C 0.232 176.265 176.300 -0.444 0.000 1.148 317 D CA 1.769 55.683 54.000 -0.145 0.000 0.656 317 D CB -2.237 38.472 40.800 -0.153 0.000 1.050 317 D HN 0.523 nan 8.370 nan 0.000 0.426 318 T N -3.681 110.759 114.554 -0.191 0.000 3.145 318 T HA 0.515 4.864 4.350 -0.001 0.000 0.281 318 T C 1.299 175.938 174.700 -0.101 0.000 1.003 318 T CA 0.115 62.153 62.100 -0.103 0.000 0.901 318 T CB 1.057 70.082 68.868 0.263 0.000 1.112 318 T HN 0.909 nan 8.240 nan 0.000 0.535 319 G N 1.259 109.922 108.800 -0.229 0.000 2.138 319 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.193 319 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.193 319 G C -0.038 174.540 174.900 -0.537 0.000 0.998 319 G CA -0.283 44.628 45.100 -0.315 0.000 0.668 319 G HN 0.494 nan 8.290 nan 0.000 0.516 320 F N 1.451 121.486 119.950 0.142 0.000 2.791 320 F HA 0.378 4.904 4.527 -0.001 0.000 0.308 320 F C 0.280 176.150 175.800 0.117 0.000 1.138 320 F CA -0.977 57.096 58.000 0.121 0.000 1.294 320 F CB 0.638 39.708 39.000 0.116 0.000 0.975 320 F HN -0.064 nan 8.300 nan 0.000 0.512 321 D N -0.096 120.451 120.400 0.244 0.000 2.269 321 D HA 0.637 5.277 4.640 -0.001 0.000 0.244 321 D C 0.183 176.515 176.300 0.054 0.000 0.992 321 D CA -0.009 54.108 54.000 0.196 0.000 0.894 321 D CB 2.091 43.109 40.800 0.363 0.000 1.248 321 D HN 0.149 nan 8.370 nan 0.000 0.468 322 S N -0.597 115.037 115.700 -0.110 0.000 2.929 322 S HA 0.581 5.050 4.470 -0.001 0.000 0.311 322 S C -0.624 173.757 174.600 -0.364 0.000 1.213 322 S CA -0.862 57.101 58.200 -0.395 0.000 0.908 322 S CB 0.374 63.369 63.200 -0.341 0.000 1.287 322 S HN 0.332 nan 8.310 nan 0.000 0.594 323 I N 1.959 122.279 120.570 -0.418 0.000 2.342 323 I HA 0.511 4.680 4.170 -0.001 0.000 0.291 323 I C 1.063 177.118 176.117 -0.103 0.000 1.010 323 I CA -0.411 60.745 61.300 -0.240 0.000 1.308 323 I CB 0.815 38.668 38.000 -0.245 0.000 1.400 323 I HN 0.867 nan 8.210 nan 0.000 0.488 324 G N 3.600 112.388 108.800 -0.020 0.000 2.547 324 G HA2 0.384 4.343 3.960 -0.001 0.000 0.291 324 G HA3 0.384 4.343 3.960 -0.001 0.000 0.291 324 G C -0.279 174.648 174.900 0.045 0.000 1.211 324 G CA -0.258 44.859 45.100 0.029 0.000 0.950 324 G HN 0.786 nan 8.290 nan 0.000 0.504 325 D N -1.325 119.107 120.400 0.054 0.000 2.914 325 D HA 0.027 4.666 4.640 -0.001 0.000 0.349 325 D C -0.244 176.098 176.300 0.069 0.000 1.540 325 D CA -0.647 53.388 54.000 0.058 0.000 0.778 325 D CB -0.778 40.043 40.800 0.034 0.000 1.213 325 D HN 0.101 nan 8.370 nan 0.000 0.451 326 N N 0.597 119.350 118.700 0.088 0.000 2.371 326 N HA 0.123 4.862 4.740 -0.001 0.000 0.243 326 N C -0.038 175.532 175.510 0.100 0.000 1.287 326 N CA 0.069 53.176 53.050 0.093 0.000 0.911 326 N CB 0.360 38.916 38.487 0.114 0.000 1.142 326 N HN 0.246 nan 8.380 nan 0.000 0.451 327 N N 0.275 119.034 118.700 0.097 0.000 2.529 327 N HA 0.246 4.985 4.740 -0.001 0.000 0.278 327 N C 0.996 176.588 175.510 0.136 0.000 1.146 327 N CA -0.202 52.910 53.050 0.103 0.000 0.980 327 N CB 1.092 39.632 38.487 0.089 0.000 1.124 327 N HN 0.562 nan 8.380 nan 0.000 0.458 328 I N -2.090 118.562 120.570 0.136 0.000 4.730 328 I HA 0.155 4.324 4.170 -0.001 0.000 0.332 328 I C 1.585 177.781 176.117 0.132 0.000 1.299 328 I CA -0.234 61.153 61.300 0.145 0.000 1.294 328 I CB 0.163 38.243 38.000 0.134 0.000 1.317 328 I HN 0.446 nan 8.210 nan 0.000 0.457 329 S N 1.531 117.305 115.700 0.123 0.000 2.359 329 S HA -0.264 4.205 4.470 -0.001 0.000 0.224 329 S C 1.819 176.485 174.600 0.109 0.000 1.035 329 S CA 1.528 59.785 58.200 0.096 0.000 1.018 329 S CB -1.202 62.048 63.200 0.084 0.000 0.876 329 S HN 0.779 nan 8.310 nan 0.000 0.448 330 W N 2.602 123.903 121.300 0.000 0.000 2.354 330 W HA 0.025 4.684 4.660 -0.001 0.000 0.315 330 W C 2.692 179.174 176.519 -0.062 0.000 1.206 330 W CA 1.796 59.127 57.345 -0.023 0.000 1.290 330 W CB -0.794 28.666 29.460 -0.001 0.000 1.152 330 W HN 0.386 nan 8.180 nan 0.000 0.489 331 A N 0.022 122.866 122.820 0.039 0.000 1.902 331 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 331 A C 1.937 179.371 177.584 -0.250 0.000 1.181 331 A CA 1.759 53.700 52.037 -0.160 0.000 0.623 331 A CB -1.230 17.884 19.000 0.189 0.000 0.818 331 A HN 0.419 nan 8.150 nan 0.000 0.443 332 L N -0.074 121.083 121.223 -0.111 0.000 2.017 332 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 332 L C 2.640 179.391 176.870 -0.198 0.000 1.073 332 L CA 2.618 57.394 54.840 -0.107 0.000 0.745 332 L CB -0.934 41.113 42.059 -0.020 0.000 0.894 332 L HN 0.370 nan 8.230 nan 0.000 0.432 333 S N -0.984 114.597 115.700 -0.197 0.000 2.359 333 S HA -0.187 4.282 4.470 -0.001 0.000 0.224 333 S C 2.155 176.536 174.600 -0.365 0.000 1.035 333 S CA 1.065 59.176 58.200 -0.149 0.000 1.018 333 S CB -0.230 62.897 63.200 -0.123 0.000 0.876 333 S HN 0.445 nan 8.310 nan 0.000 0.448 334 R N 0.795 120.827 120.500 -0.779 0.000 2.096 334 R HA 0.057 4.396 4.340 -0.001 0.000 0.235 334 R C 2.229 177.977 176.300 -0.919 0.000 1.127 334 R CA 0.864 56.249 56.100 -1.193 0.000 0.968 334 R CB -1.745 27.043 30.300 -2.520 0.000 0.861 334 R HN 0.469 nan 8.270 nan 0.000 0.440 335 L N 0.871 121.726 121.223 -0.613 0.000 1.994 335 L HA -0.071 4.268 4.340 -0.001 0.000 0.208 335 L C 2.129 178.836 176.870 -0.272 0.000 1.071 335 L CA 1.590 56.301 54.840 -0.215 0.000 0.745 335 L CB -0.616 41.377 42.059 -0.108 0.000 0.892 335 L HN 0.059 nan 8.230 nan 0.000 0.431 336 L N -0.636 120.345 121.223 -0.404 0.000 2.017 336 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 336 L C 2.334 178.800 176.870 -0.674 0.000 1.073 336 L CA 1.660 56.125 54.840 -0.626 0.000 0.745 336 L CB -0.835 40.627 42.059 -0.995 0.000 0.894 336 L HN 0.335 nan 8.230 nan 0.000 0.432 337 D N -0.194 119.889 120.400 -0.528 0.000 2.178 337 D HA -0.095 4.544 4.640 -0.001 0.000 0.201 337 D C 1.279 177.499 176.300 -0.133 0.000 0.980 337 D CA 0.495 54.387 54.000 -0.180 0.000 0.842 337 D CB 0.154 40.960 40.800 0.011 0.000 0.948 337 D HN 0.143 nan 8.370 nan 0.000 0.472 341 V N 1.113 121.023 119.914 -0.008 0.000 2.469 341 V HA -0.094 4.025 4.120 -0.001 0.000 0.251 341 V C 1.743 177.833 176.094 -0.008 0.000 1.064 341 V CA 2.990 65.293 62.300 0.004 0.000 1.066 341 V CB -0.406 31.419 31.823 0.004 0.000 0.667 341 V HN 0.591 nan 8.190 nan 0.000 0.461 342 T N -3.029 111.511 114.554 -0.023 0.000 3.186 342 T HA 0.184 4.533 4.350 -0.001 0.000 0.257 342 T C 0.808 175.487 174.700 -0.036 0.000 1.029 342 T CA 0.393 62.476 62.100 -0.028 0.000 0.916 342 T CB -0.504 68.343 68.868 -0.036 0.000 1.041 342 T HN 0.505 nan 8.240 nan 0.000 0.562 343 N N 1.709 120.391 118.700 -0.030 0.000 2.758 343 N HA -0.168 4.572 4.740 -0.001 0.000 0.248 343 N C -0.215 175.262 175.510 -0.055 0.000 1.076 343 N CA 0.816 53.847 53.050 -0.032 0.000 0.696 343 N CB -1.556 36.915 38.487 -0.027 0.000 0.979 343 N HN 0.800 nan 8.380 nan 0.000 0.550 344 E N -0.426 119.731 120.200 -0.072 0.000 2.869 344 E HA 0.135 4.484 4.350 -0.001 0.000 0.207 344 E C -0.465 176.068 176.600 -0.111 0.000 0.986 344 E CA -0.580 55.760 56.400 -0.101 0.000 1.131 344 E CB 0.405 30.033 29.700 -0.120 0.000 1.098 344 E HN 0.266 nan 8.360 nan 0.000 0.459 345 L N 2.764 123.930 121.223 -0.094 0.000 2.290 345 L HA 0.350 4.689 4.340 -0.001 0.000 0.284 345 L C -2.432 174.392 176.870 -0.076 0.000 1.078 345 L CA -1.883 52.894 54.840 -0.105 0.000 0.815 345 L CB 0.446 42.434 42.059 -0.118 0.000 1.162 345 L HN -0.106 nan 8.230 nan 0.000 0.435 346 P HA 0.205 nan 4.420 nan 0.000 0.281 346 P C -1.234 176.033 177.300 -0.056 0.000 1.281 346 P CA -0.784 62.287 63.100 -0.047 0.000 0.811 346 P CB 0.732 32.443 31.700 0.018 0.000 1.154 347 K N 0.060 120.394 120.400 -0.110 0.000 2.524 347 K HA 0.220 4.539 4.320 -0.001 0.000 0.279 347 K C 0.048 176.612 176.600 -0.059 0.000 0.993 347 K CA 0.837 57.036 56.287 -0.147 0.000 1.030 347 K CB -0.357 31.840 32.500 -0.507 0.000 0.891 347 K HN 0.416 nan 8.250 nan 0.000 0.488 348 T N 3.225 117.805 114.554 0.043 0.000 2.916 348 T HA 0.452 4.801 4.350 -0.001 0.000 0.298 348 T C -0.421 174.313 174.700 0.056 0.000 1.031 348 T CA -0.692 61.430 62.100 0.037 0.000 0.993 348 T CB 0.938 69.802 68.868 -0.007 0.000 1.045 348 T HN 0.339 nan 8.240 nan 0.000 0.454 349 I N 3.614 124.196 120.570 0.020 0.000 2.389 349 I HA 0.438 4.607 4.170 -0.001 0.000 0.288 349 I C -0.694 175.316 176.117 -0.179 0.000 0.999 349 I CA -0.873 60.370 61.300 -0.095 0.000 1.129 349 I CB 1.513 39.450 38.000 -0.105 0.000 1.288 349 I HN 0.325 nan 8.210 nan 0.000 0.444 350 L N 6.938 128.048 121.223 -0.189 0.000 2.296 350 L HA 0.492 4.831 4.340 -0.001 0.000 0.286 350 L C -1.240 175.554 176.870 -0.126 0.000 1.023 350 L CA -0.700 54.087 54.840 -0.087 0.000 0.812 350 L CB 0.982 43.059 42.059 0.031 0.000 1.223 350 L HN 0.434 nan 8.230 nan 0.000 0.421 351 Y N 1.447 121.770 120.300 0.039 0.000 2.409 351 Y HA 0.487 5.036 4.550 -0.001 0.000 0.343 351 Y C 0.116 176.226 175.900 0.349 0.000 0.973 351 Y CA -1.028 57.164 58.100 0.154 0.000 1.064 351 Y CB 1.884 40.218 38.460 -0.210 0.000 1.207 351 Y HN 0.588 nan 8.280 nan 0.000 0.452 352 C N 2.412 122.121 119.300 0.682 0.000 2.379 352 C HA 0.551 5.011 4.460 -0.001 0.000 0.323 352 C C 0.910 176.321 174.990 0.701 0.000 1.262 352 C CA -0.879 58.503 59.018 0.606 0.000 1.581 352 C CB 0.355 28.343 27.740 0.414 0.000 2.221 352 C HN 1.042 nan 8.230 nan 0.000 0.497 353 L N 2.037 123.640 121.223 0.632 0.000 2.341 353 L HA 0.236 4.576 4.340 -0.001 0.000 0.214 353 L C 0.909 177.898 176.870 0.198 0.000 1.115 353 L CA 1.344 56.372 54.840 0.314 0.000 0.820 353 L CB -0.543 41.519 42.059 0.005 0.000 0.944 353 L HN 0.892 nan 8.230 nan 0.000 0.452 354 N N 0.261 119.089 118.700 0.214 0.000 2.457 354 N HA 0.205 4.944 4.740 -0.001 0.000 0.250 354 N C -1.995 173.623 175.510 0.179 0.000 0.982 354 N CA -2.180 50.955 53.050 0.142 0.000 0.941 354 N CB 1.495 40.048 38.487 0.110 0.000 1.120 354 N HN -0.001 nan 8.380 nan 0.000 0.505 355 P HA -0.118 nan 4.420 nan 0.000 0.231 355 P C 0.911 178.300 177.300 0.149 0.000 1.158 355 P CA 0.684 63.899 63.100 0.192 0.000 0.763 355 P CB 0.163 31.967 31.700 0.173 0.000 0.805 356 R N 0.234 120.801 120.500 0.112 0.000 2.189 356 R HA -0.062 4.277 4.340 -0.001 0.000 0.223 356 R C 0.711 177.061 176.300 0.084 0.000 1.092 356 R CA 1.269 57.420 56.100 0.085 0.000 0.989 356 R CB -0.880 29.459 30.300 0.066 0.000 0.876 356 R HN 0.034 nan 8.270 nan 0.000 0.457 357 D N 0.526 120.990 120.400 0.108 0.000 2.339 357 D HA 0.010 4.650 4.640 -0.001 0.000 0.217 357 D C 0.585 176.912 176.300 0.045 0.000 1.050 357 D CA 0.044 54.093 54.000 0.083 0.000 0.856 357 D CB 0.011 40.880 40.800 0.116 0.000 0.922 357 D HN 0.224 nan 8.370 nan 0.000 0.518 358 N N 1.372 120.132 118.700 0.100 0.000 2.061 358 N HA -0.179 4.560 4.740 -0.001 0.000 0.193 358 N C 1.560 176.970 175.510 -0.167 0.000 1.030 358 N CA 1.157 54.260 53.050 0.088 0.000 0.856 358 N CB -0.092 38.552 38.487 0.262 0.000 1.023 358 N HN 0.276 nan 8.380 nan 0.000 0.424 359 E N -0.017 120.143 120.200 -0.067 0.000 2.152 359 E HA 0.002 4.351 4.350 -0.001 0.000 0.192 359 E C 2.080 178.598 176.600 -0.136 0.000 0.983 359 E CA 0.154 56.498 56.400 -0.093 0.000 0.818 359 E CB -0.205 29.478 29.700 -0.027 0.000 0.758 359 E HN 0.063 nan 8.360 nan 0.000 0.467 360 V N 0.581 120.431 119.914 -0.107 0.000 2.295 360 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 360 V C 1.973 177.968 176.094 -0.164 0.000 1.049 360 V CA 1.421 63.667 62.300 -0.090 0.000 1.024 360 V CB -0.360 31.445 31.823 -0.030 0.000 0.648 360 V HN 0.205 nan 8.190 nan 0.000 0.447 361 L N 0.246 121.291 121.223 -0.297 0.000 2.056 361 L HA -0.033 4.306 4.340 -0.001 0.000 0.207 361 L C 2.604 179.152 176.870 -0.538 0.000 1.078 361 L CA 2.149 56.732 54.840 -0.429 0.000 0.749 361 L CB -1.213 40.489 42.059 -0.595 0.000 0.901 361 L HN 0.272 nan 8.230 nan 0.000 0.433 362 A N -1.027 121.358 122.820 -0.726 0.000 1.940 362 A HA -0.127 4.192 4.320 -0.001 0.000 0.219 362 A C 1.538 179.013 177.584 -0.181 0.000 1.176 362 A CA 1.780 53.564 52.037 -0.421 0.000 0.631 362 A CB -1.218 17.630 19.000 -0.254 0.000 0.814 362 A HN 0.490 nan 8.150 nan 0.000 0.446 366 G N 1.944 110.727 108.800 -0.028 0.000 2.559 366 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.216 366 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.216 366 G C 0.978 175.795 174.900 -0.138 0.000 1.126 366 G CA 1.120 46.183 45.100 -0.061 0.000 0.778 366 G HN 0.435 nan 8.290 nan 0.000 0.543 367 N N 0.050 118.599 118.700 -0.251 0.000 2.416 367 N HA 0.039 4.778 4.740 -0.001 0.000 0.177 367 N C 0.217 175.283 175.510 -0.741 0.000 1.036 367 N CA 0.499 53.204 53.050 -0.575 0.000 0.901 367 N CB 0.007 37.931 38.487 -0.939 0.000 0.976 367 N HN 0.352 nan 8.380 nan 0.000 0.444 368 F N 0.753 120.676 119.950 -0.044 0.000 2.814 368 F HA 0.323 4.850 4.527 -0.001 0.000 0.326 368 F C 0.652 176.434 175.800 -0.030 0.000 1.159 368 F CA -0.650 57.325 58.000 -0.042 0.000 1.234 368 F CB 0.124 39.094 39.000 -0.049 0.000 1.016 368 F HN -0.302 nan 8.300 nan 0.000 0.510 369 Q N 0.865 120.714 119.800 0.081 0.000 2.471 369 Q HA 0.561 4.901 4.340 -0.001 0.000 0.223 369 Q C 0.531 176.558 176.000 0.046 0.000 1.045 369 Q CA 0.078 55.916 55.803 0.058 0.000 0.956 369 Q CB 1.189 29.941 28.738 0.024 0.000 1.249 369 Q HN 0.427 nan 8.270 nan 0.000 0.549 370 G N 0.710 109.530 108.800 0.033 0.000 2.659 370 G HA2 0.592 4.551 3.960 -0.001 0.000 0.296 370 G HA3 0.592 4.551 3.960 -0.001 0.000 0.296 370 G C -2.674 172.231 174.900 0.009 0.000 1.369 370 G CA -0.991 44.120 45.100 0.019 0.000 0.937 370 G HN 0.372 nan 8.290 nan 0.000 0.485 371 P HA 0.365 nan 4.420 nan 0.000 0.274 371 P C 0.939 178.236 177.300 -0.005 0.000 1.231 371 P CA 0.986 64.084 63.100 -0.002 0.000 0.790 371 P CB 1.361 33.058 31.700 -0.006 0.000 0.951 372 G N 0.832 109.630 108.800 -0.004 0.000 2.184 372 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.264 372 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.264 372 G C -0.039 174.857 174.900 -0.006 0.000 0.975 372 G CA 0.402 45.498 45.100 -0.007 0.000 0.642 372 G HN 0.740 nan 8.290 nan 0.000 0.536 373 I N -0.292 120.279 120.570 0.002 0.000 2.656 373 I HA 0.688 4.857 4.170 -0.001 0.000 0.292 373 I C -0.123 176.011 176.117 0.028 0.000 1.144 373 I CA -0.869 60.438 61.300 0.011 0.000 1.038 373 I CB 1.791 39.792 38.000 0.002 0.000 1.244 373 I HN 0.399 nan 8.210 nan 0.000 0.420 374 A N 5.129 127.972 122.820 0.038 0.000 2.350 374 A HA 0.567 4.886 4.320 -0.001 0.000 0.293 374 A C 0.785 178.401 177.584 0.052 0.000 1.231 374 A CA 0.418 52.477 52.037 0.037 0.000 0.883 374 A CB -0.500 18.517 19.000 0.028 0.000 1.133 374 A HN 1.722 nan 8.150 nan 0.000 0.533 375 G N 2.667 111.494 108.800 0.045 0.000 2.385 375 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.294 375 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.294 375 G C 0.756 175.716 174.900 0.100 0.000 1.070 375 G CA 0.588 45.712 45.100 0.040 0.000 1.172 375 G HN 1.053 nan 8.290 nan 0.000 0.516 376 K N -1.104 119.366 120.400 0.117 0.000 2.063 376 K HA 0.014 4.333 4.320 -0.001 0.000 0.208 376 K C 0.984 177.689 176.600 0.175 0.000 1.048 376 K CA 1.684 58.063 56.287 0.154 0.000 0.928 376 K CB -0.016 32.525 32.500 0.068 0.000 0.713 376 K HN 0.411 nan 8.250 nan 0.000 0.442 377 V N 2.862 122.840 119.914 0.107 0.000 2.384 377 V HA 0.226 4.346 4.120 -0.001 0.000 0.287 377 V C -0.526 175.596 176.094 0.047 0.000 1.020 377 V CA -0.793 61.559 62.300 0.085 0.000 0.850 377 V CB 1.446 33.326 31.823 0.094 0.000 0.987 377 V HN 0.198 nan 8.190 nan 0.000 0.436 378 Q N 3.099 122.905 119.800 0.011 0.000 2.301 378 Q HA 0.504 4.843 4.340 -0.001 0.000 0.267 378 Q C -1.124 174.913 176.000 0.061 0.000 1.035 378 Q CA -0.688 55.110 55.803 -0.009 0.000 0.856 378 Q CB 3.034 31.678 28.738 -0.157 0.000 1.337 378 Q HN 0.647 nan 8.270 nan 0.000 0.450 379 F N 1.109 121.006 119.950 -0.087 0.000 2.361 379 F HA 0.526 5.052 4.527 -0.001 0.000 0.364 379 F C 0.249 176.002 175.800 -0.078 0.000 1.120 379 F CA -1.154 56.780 58.000 -0.110 0.000 1.102 379 F CB 0.658 39.603 39.000 -0.091 0.000 1.183 379 F HN 0.521 nan 8.300 nan 0.000 0.476 380 G N 3.494 112.124 108.800 -0.283 0.000 2.544 380 G HA2 0.238 4.197 3.960 -0.001 0.000 0.242 380 G HA3 0.238 4.197 3.960 -0.001 0.000 0.242 380 G C -0.192 174.658 174.900 -0.083 0.000 1.247 380 G CA -0.419 44.468 45.100 -0.355 0.000 0.840 380 G HN 0.793 nan 8.290 nan 0.000 0.578 381 S N -0.100 115.818 115.700 0.364 0.000 2.566 381 S HA 0.324 4.793 4.470 -0.001 0.000 0.280 381 S C 1.353 176.168 174.600 0.357 0.000 1.343 381 S CA 0.181 58.622 58.200 0.402 0.000 1.036 381 S CB -0.003 63.411 63.200 0.357 0.000 0.866 381 S HN 1.210 nan 8.310 nan 0.000 0.526 382 G N 3.425 112.405 108.800 0.300 0.000 2.093 382 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.257 382 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.257 382 G C -0.510 174.691 174.900 0.502 0.000 1.004 382 G CA -0.127 45.189 45.100 0.359 0.000 0.949 382 G HN 0.688 nan 8.290 nan 0.000 0.400 383 W N 5.563 127.084 121.300 0.368 0.000 2.390 383 W HA 0.535 5.194 4.660 -0.001 0.000 0.312 383 W C 0.427 177.216 176.519 0.450 0.000 1.123 383 W CA -1.699 55.881 57.345 0.393 0.000 1.202 383 W CB 0.242 29.979 29.460 0.462 0.000 1.251 383 W HN 0.743 nan 8.180 nan 0.000 0.511 384 W N 4.355 125.670 121.300 0.025 0.000 2.457 384 W HA -0.463 4.197 4.660 -0.001 0.000 0.300 384 W C 1.441 177.906 176.519 -0.091 0.000 1.731 384 W CA 2.164 59.325 57.345 -0.307 0.000 1.793 384 W CB -2.146 26.690 29.460 -1.040 0.000 0.920 384 W HN 0.452 nan 8.180 nan 0.000 0.467 385 F N 1.775 121.823 119.950 0.162 0.000 2.250 385 F HA -0.171 4.356 4.527 -0.001 0.000 0.301 385 F C 2.161 178.076 175.800 0.191 0.000 1.077 385 F CA 2.164 60.242 58.000 0.129 0.000 1.348 385 F CB -0.936 37.965 39.000 -0.164 0.000 1.040 385 F HN 0.079 nan 8.300 nan 0.000 0.509 386 N N -0.211 118.700 118.700 0.353 0.000 2.398 386 N HA -0.086 4.653 4.740 -0.001 0.000 0.188 386 N C 0.238 175.952 175.510 0.340 0.000 1.122 386 N CA 0.454 53.696 53.050 0.320 0.000 0.866 386 N CB -0.265 38.414 38.487 0.319 0.000 0.970 386 N HN 0.211 nan 8.380 nan 0.000 0.462 387 D N 1.968 122.595 120.400 0.379 0.000 2.608 387 D HA 0.054 4.693 4.640 -0.001 0.000 0.224 387 D C -0.411 176.167 176.300 0.464 0.000 1.123 387 D CA -0.033 54.201 54.000 0.390 0.000 1.030 387 D CB -0.276 40.729 40.800 0.343 0.000 1.093 387 D HN 0.156 nan 8.370 nan 0.000 0.497 388 Q N 0.006 120.049 119.800 0.405 0.000 2.685 388 Q HA 0.273 4.613 4.340 -0.001 0.000 0.301 388 Q C 0.709 176.856 176.000 0.245 0.000 0.924 388 Q CA -0.991 55.066 55.803 0.424 0.000 0.755 388 Q CB 0.564 29.494 28.738 0.320 0.000 1.470 388 Q HN -0.118 nan 8.270 nan 0.000 0.434 389 K N 0.259 120.752 120.400 0.156 0.000 2.020 389 K HA -0.298 4.022 4.320 -0.001 0.000 0.212 389 K C 1.050 177.662 176.600 0.021 0.000 1.050 389 K CA 2.501 58.767 56.287 -0.034 0.000 0.929 389 K CB -0.306 32.146 32.500 -0.079 0.000 0.714 389 K HN 0.797 nan 8.250 nan 0.000 0.443 390 D N -0.447 119.994 120.400 0.068 0.000 2.097 390 D HA -0.063 4.577 4.640 -0.001 0.000 0.195 390 D C 0.956 177.314 176.300 0.097 0.000 0.989 390 D CA 1.291 55.333 54.000 0.069 0.000 0.827 390 D CB -0.398 40.448 40.800 0.077 0.000 0.966 390 D HN 0.355 nan 8.370 nan 0.000 0.456 394 R N 0.457 121.013 120.500 0.093 0.000 2.073 394 R HA -0.087 4.253 4.340 -0.001 0.000 0.229 394 R C 2.009 178.399 176.300 0.150 0.000 1.120 394 R CA 1.403 57.576 56.100 0.121 0.000 0.967 394 R CB -0.123 30.254 30.300 0.127 0.000 0.862 394 R HN 0.243 nan 8.270 nan 0.000 0.436 395 Q N 1.316 121.198 119.800 0.136 0.000 2.050 395 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 395 Q C 2.080 178.090 176.000 0.015 0.000 0.980 395 Q CA 1.584 57.437 55.803 0.084 0.000 0.840 395 Q CB -0.089 28.619 28.738 -0.050 0.000 0.898 395 Q HN 0.375 nan 8.270 nan 0.000 0.424 396 L N 0.816 122.047 121.223 0.013 0.000 2.083 396 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 396 L C 2.589 179.521 176.870 0.103 0.000 1.083 396 L CA 1.526 56.367 54.840 0.001 0.000 0.752 396 L CB -0.399 41.667 42.059 0.011 0.000 0.899 396 L HN 0.232 nan 8.230 nan 0.000 0.433 397 E N -0.221 120.067 120.200 0.147 0.000 2.051 397 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 397 E C 2.252 178.947 176.600 0.157 0.000 0.991 397 E CA 1.314 57.835 56.400 0.201 0.000 0.799 397 E CB 0.032 29.837 29.700 0.176 0.000 0.748 397 E HN 0.302 nan 8.360 nan 0.000 0.449 398 Q N -0.127 119.773 119.800 0.165 0.000 2.079 398 Q HA -0.102 4.237 4.340 -0.001 0.000 0.200 398 Q C 2.281 178.378 176.000 0.160 0.000 0.974 398 Q CA 0.892 56.791 55.803 0.161 0.000 0.840 398 Q CB -0.682 28.176 28.738 0.200 0.000 0.898 398 Q HN 0.321 nan 8.270 nan 0.000 0.430 399 L N 0.800 122.145 121.223 0.203 0.000 2.083 399 L HA -0.112 4.227 4.340 -0.001 0.000 0.209 399 L C 2.022 178.929 176.870 0.061 0.000 1.083 399 L CA 1.736 56.654 54.840 0.130 0.000 0.752 399 L CB -0.683 41.319 42.059 -0.094 0.000 0.899 399 L HN 0.011 nan 8.230 nan 0.000 0.433 400 S N -0.815 114.935 115.700 0.084 0.000 2.368 400 S HA -0.069 4.401 4.470 -0.001 0.000 0.224 400 S C 1.049 175.665 174.600 0.025 0.000 1.029 400 S CA 0.492 58.747 58.200 0.092 0.000 0.988 400 S CB -0.228 63.102 63.200 0.216 0.000 0.838 400 S HN 0.501 nan 8.310 nan 0.000 0.462 404 L N 1.756 122.998 121.223 0.031 0.000 2.324 404 L HA 0.353 4.692 4.340 -0.001 0.000 0.274 404 L C 1.304 178.217 176.870 0.072 0.000 1.012 404 L CA -0.619 54.248 54.840 0.045 0.000 0.859 404 L CB 1.657 43.740 42.059 0.040 0.000 1.224 404 L HN 0.495 nan 8.230 nan 0.000 0.429 405 L N 2.930 124.207 121.223 0.090 0.000 2.079 405 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 405 L C 2.590 179.572 176.870 0.186 0.000 1.081 405 L CA 2.350 57.272 54.840 0.136 0.000 0.752 405 L CB -0.207 41.960 42.059 0.179 0.000 0.896 405 L HN 0.812 nan 8.230 nan 0.000 0.433 406 S N -1.353 114.429 115.700 0.137 0.000 2.420 406 S HA -0.270 4.199 4.470 -0.001 0.000 0.237 406 S C 1.671 176.339 174.600 0.112 0.000 1.023 406 S CA 1.470 59.742 58.200 0.119 0.000 0.991 406 S CB -0.623 62.626 63.200 0.081 0.000 0.792 406 S HN 0.745 nan 8.310 nan 0.000 0.488 407 Q N -0.244 119.622 119.800 0.109 0.000 2.247 407 Q HA 0.332 4.672 4.340 -0.001 0.000 0.204 407 Q C -0.498 175.562 176.000 0.100 0.000 0.872 407 Q CA -0.536 55.311 55.803 0.074 0.000 0.951 407 Q CB 0.133 28.896 28.738 0.042 0.000 1.099 407 Q HN 0.574 nan 8.270 nan 0.000 0.501 408 F N 1.855 121.797 119.950 -0.013 0.000 2.578 408 F HA -0.050 4.476 4.527 -0.001 0.000 0.381 408 F C 1.282 177.055 175.800 -0.045 0.000 1.069 408 F CA -0.612 57.374 58.000 -0.023 0.000 1.231 408 F CB 0.804 39.843 39.000 0.065 0.000 1.086 408 F HN -0.130 nan 8.300 nan 0.000 0.564 409 V N 4.107 123.841 119.914 -0.301 0.000 2.759 409 V HA 0.232 4.352 4.120 -0.001 0.000 0.256 409 V C 1.211 177.031 176.094 -0.457 0.000 1.080 409 V CA 0.722 62.775 62.300 -0.412 0.000 1.101 409 V CB -1.725 29.774 31.823 -0.541 0.000 0.698 409 V HN 1.528 nan 8.190 nan 0.000 0.477 413 T N -3.721 110.675 114.554 -0.262 0.000 2.942 413 T HA -0.008 4.341 4.350 -0.001 0.000 0.265 413 T C 0.868 175.433 174.700 -0.226 0.000 1.062 413 T CA 1.196 63.142 62.100 -0.257 0.000 1.139 413 T CB -0.355 68.344 68.868 -0.282 0.000 0.883 413 T HN 1.062 nan 8.240 nan 0.000 0.468 414 D N 0.703 120.960 120.400 -0.239 0.000 2.811 414 D HA -0.156 4.483 4.640 -0.001 0.000 0.231 414 D C -0.298 175.905 176.300 -0.162 0.000 1.157 414 D CA 0.872 54.756 54.000 -0.195 0.000 0.716 414 D CB -1.450 39.360 40.800 0.015 0.000 1.077 414 D HN 0.602 nan 8.370 nan 0.000 0.428 415 S N -1.429 114.104 115.700 -0.279 0.000 2.607 415 S HA 0.660 5.129 4.470 -0.001 0.000 0.303 415 S C 1.015 175.412 174.600 -0.339 0.000 1.086 415 S CA -0.273 57.734 58.200 -0.321 0.000 0.995 415 S CB 1.305 64.261 63.200 -0.407 0.000 1.084 415 S HN 0.321 nan 8.310 nan 0.000 0.507 416 R N 1.057 121.345 120.500 -0.353 0.000 2.334 416 R HA 0.345 4.684 4.340 -0.001 0.000 0.216 416 R C 0.401 176.436 176.300 -0.442 0.000 0.905 416 R CA -0.204 55.686 56.100 -0.351 0.000 1.064 416 R CB 0.004 30.136 30.300 -0.281 0.000 1.046 416 R HN 0.316 nan 8.270 nan 0.000 0.508 417 S N -0.014 115.407 115.700 -0.464 0.000 2.489 417 S HA 0.291 4.760 4.470 -0.001 0.000 0.291 417 S C 0.177 174.487 174.600 -0.482 0.000 1.151 417 S CA -0.889 57.069 58.200 -0.403 0.000 1.082 417 S CB 0.490 63.509 63.200 -0.301 0.000 1.019 417 S HN 0.273 nan 8.310 nan 0.000 0.492 418 F N 3.081 122.925 119.950 -0.177 0.000 2.699 418 F HA 0.204 4.731 4.527 -0.001 0.000 0.298 418 F C 1.369 177.084 175.800 -0.142 0.000 1.154 418 F CA 0.518 58.445 58.000 -0.122 0.000 1.457 418 F CB -0.060 38.943 39.000 0.004 0.000 1.106 418 F HN 0.483 nan 8.300 nan 0.000 0.585 419 L N -0.469 120.727 121.223 -0.046 0.000 2.653 419 L HA 0.077 4.417 4.340 -0.001 0.000 0.231 419 L C 1.972 178.767 176.870 -0.126 0.000 1.153 419 L CA 0.207 55.029 54.840 -0.030 0.000 0.933 419 L CB -0.457 41.634 42.059 0.054 0.000 1.175 419 L HN 0.120 nan 8.230 nan 0.000 0.473 420 S N -1.883 113.614 115.700 -0.339 0.000 2.527 420 S HA -0.094 4.375 4.470 -0.001 0.000 0.222 420 S C 1.602 176.014 174.600 -0.314 0.000 0.985 420 S CA 0.177 58.129 58.200 -0.412 0.000 0.921 420 S CB -0.348 62.523 63.200 -0.548 0.000 0.772 420 S HN 0.392 nan 8.310 nan 0.000 0.529 421 Y N 3.397 123.691 120.300 -0.009 0.000 2.483 421 Y HA -0.062 4.487 4.550 -0.001 0.000 0.291 421 Y C 2.848 178.826 175.900 0.131 0.000 1.143 421 Y CA 1.069 59.214 58.100 0.074 0.000 1.289 421 Y CB -1.454 37.008 38.460 0.004 0.000 0.983 421 Y HN 0.488 nan 8.280 nan 0.000 0.556 422 T N -2.230 112.435 114.554 0.185 0.000 3.051 422 T HA -0.113 4.237 4.350 -0.001 0.000 0.269 422 T C 1.736 176.579 174.700 0.237 0.000 1.127 422 T CA 0.676 62.899 62.100 0.205 0.000 1.107 422 T CB -0.195 68.772 68.868 0.165 0.000 0.898 422 T HN 0.339 nan 8.240 nan 0.000 0.517 423 R N 0.167 120.749 120.500 0.136 0.000 2.148 423 R HA -0.004 4.335 4.340 -0.001 0.000 0.227 423 R C 2.415 178.850 176.300 0.226 0.000 1.103 423 R CA 1.105 57.290 56.100 0.142 0.000 0.983 423 R CB -0.325 29.923 30.300 -0.088 0.000 0.874 423 R HN 0.591 nan 8.270 nan 0.000 0.451 424 H N 0.063 119.270 119.070 0.227 0.000 2.395 424 H HA -0.086 4.469 4.556 -0.001 0.000 0.299 424 H C 1.921 177.468 175.328 0.364 0.000 1.070 424 H CA 1.238 57.446 56.048 0.268 0.000 1.356 424 H CB 0.203 30.087 29.762 0.203 0.000 1.401 424 H HN 0.364 nan 8.280 nan 0.000 0.524 425 E N 0.488 120.959 120.200 0.451 0.000 2.077 425 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 425 E C 1.988 178.836 176.600 0.412 0.000 0.989 425 E CA 0.834 57.489 56.400 0.425 0.000 0.800 425 E CB -0.124 29.791 29.700 0.359 0.000 0.746 425 E HN 0.311 nan 8.360 nan 0.000 0.452 426 Y N 0.355 120.824 120.300 0.282 0.000 2.114 426 Y HA -0.255 4.295 4.550 -0.001 0.000 0.284 426 Y C 2.014 178.029 175.900 0.193 0.000 1.143 426 Y CA 1.964 60.210 58.100 0.243 0.000 1.135 426 Y CB -0.850 37.818 38.460 0.347 0.000 0.980 426 Y HN 0.206 nan 8.280 nan 0.000 0.499 427 F N 0.754 120.823 119.950 0.197 0.000 2.095 427 F HA -0.241 4.285 4.527 -0.001 0.000 0.298 427 F C 2.337 178.182 175.800 0.075 0.000 1.104 427 F CA 2.074 60.126 58.000 0.085 0.000 1.232 427 F CB -0.419 38.643 39.000 0.103 0.000 0.987 427 F HN -0.093 nan 8.300 nan 0.000 0.475 428 R N 0.027 120.673 120.500 0.244 0.000 2.081 428 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 428 R C 2.364 178.687 176.300 0.040 0.000 1.131 428 R CA 1.676 57.883 56.100 0.179 0.000 0.960 428 R CB -0.408 30.155 30.300 0.439 0.000 0.856 428 R HN 0.320 nan 8.270 nan 0.000 0.436 429 R N 0.450 120.896 120.500 -0.090 0.000 2.073 429 R HA -0.088 4.251 4.340 -0.001 0.000 0.234 429 R C 2.322 178.413 176.300 -0.348 0.000 1.134 429 R CA 1.419 57.292 56.100 -0.378 0.000 0.952 429 R CB -0.395 29.595 30.300 -0.517 0.000 0.850 429 R HN 0.213 nan 8.270 nan 0.000 0.433 430 I N 0.586 120.927 120.570 -0.381 0.000 2.179 430 I HA -0.289 3.880 4.170 -0.001 0.000 0.242 430 I C 2.364 178.245 176.117 -0.394 0.000 1.088 430 I CA 0.901 61.958 61.300 -0.407 0.000 1.357 430 I CB -0.260 37.486 38.000 -0.423 0.000 1.051 430 I HN 0.140 nan 8.210 nan 0.000 0.409 431 L N 0.500 121.439 121.223 -0.474 0.000 2.012 431 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 431 L C 2.524 179.225 176.870 -0.283 0.000 1.073 431 L CA 1.951 56.535 54.840 -0.427 0.000 0.748 431 L CB -0.668 41.083 42.059 -0.513 0.000 0.891 431 L HN 0.294 nan 8.230 nan 0.000 0.431 432 C N -0.327 118.862 119.300 -0.184 0.000 2.425 432 C HA -0.113 4.346 4.460 -0.001 0.000 0.277 432 C C 2.615 177.512 174.990 -0.154 0.000 1.280 432 C CA 1.129 60.089 59.018 -0.097 0.000 1.744 432 C CB -1.558 26.200 27.740 0.030 0.000 1.989 432 C HN 0.734 nan 8.230 nan 0.000 0.491 433 N N 0.687 119.256 118.700 -0.218 0.000 2.142 433 N HA -0.097 4.642 4.740 -0.001 0.000 0.186 433 N C 1.512 176.846 175.510 -0.292 0.000 1.023 433 N CA 0.911 53.826 53.050 -0.225 0.000 0.852 433 N CB -0.305 38.032 38.487 -0.249 0.000 0.998 433 N HN 0.336 nan 8.380 nan 0.000 0.424 434 L N 0.651 121.632 121.223 -0.403 0.000 1.989 434 L HA -0.043 4.296 4.340 -0.001 0.000 0.211 434 L C 1.910 178.268 176.870 -0.853 0.000 1.071 434 L CA 1.599 56.039 54.840 -0.667 0.000 0.749 434 L CB -0.835 40.780 42.059 -0.741 0.000 0.890 434 L HN 0.275 nan 8.230 nan 0.000 0.431 435 L N -0.825 120.058 121.223 -0.567 0.000 2.046 435 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 435 L C 2.525 179.336 176.870 -0.100 0.000 1.077 435 L CA 1.264 55.932 54.840 -0.287 0.000 0.747 435 L CB -1.412 40.584 42.059 -0.104 0.000 0.896 435 L HN 0.478 nan 8.230 nan 0.000 0.432 436 G N -0.859 107.875 108.800 -0.111 0.000 2.418 436 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.217 436 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.217 436 G C 1.527 176.418 174.900 -0.016 0.000 1.158 436 G CA 0.706 45.786 45.100 -0.033 0.000 0.771 436 G HN 0.265 nan 8.290 nan 0.000 0.545 437 Q N -0.380 119.371 119.800 -0.081 0.000 2.046 437 Q HA -0.076 4.263 4.340 -0.001 0.000 0.200 437 Q C 2.290 178.368 176.000 0.130 0.000 0.975 437 Q CA 1.449 57.242 55.803 -0.016 0.000 0.836 437 Q CB -0.385 28.307 28.738 -0.077 0.000 0.896 437 Q HN 0.598 nan 8.270 nan 0.000 0.428 438 W N 0.089 121.388 121.300 -0.002 0.000 2.338 438 W HA -0.046 4.614 4.660 -0.001 0.000 0.304 438 W C 2.305 178.827 176.519 0.006 0.000 1.212 438 W CA 1.217 58.563 57.345 0.002 0.000 1.264 438 W CB -1.349 28.112 29.460 0.002 0.000 1.142 438 W HN 0.351 nan 8.180 nan 0.000 0.512 439 A N -0.084 122.881 122.820 0.242 0.000 1.898 439 A HA -0.237 4.083 4.320 -0.001 0.000 0.216 439 A C 2.041 179.687 177.584 0.103 0.000 1.181 439 A CA 1.925 54.050 52.037 0.146 0.000 0.620 439 A CB -1.063 18.006 19.000 0.114 0.000 0.819 439 A HN 0.406 nan 8.150 nan 0.000 0.442 440 Q N -0.404 119.450 119.800 0.091 0.000 2.124 440 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 440 Q C 0.487 176.528 176.000 0.067 0.000 0.977 440 Q CA 1.724 57.566 55.803 0.066 0.000 0.850 440 Q CB -0.130 28.637 28.738 0.050 0.000 0.901 440 Q HN 0.519 nan 8.270 nan 0.000 0.429 441 D N -0.766 119.688 120.400 0.090 0.000 2.349 441 D HA 0.094 4.734 4.640 -0.001 0.000 0.224 441 D C 0.677 177.013 176.300 0.060 0.000 1.029 441 D CA 0.933 54.979 54.000 0.077 0.000 0.879 441 D CB 0.226 41.086 40.800 0.100 0.000 0.906 441 D HN 0.518 nan 8.370 nan 0.000 0.528 442 G N 1.296 110.133 108.800 0.062 0.000 2.160 442 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.251 442 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.251 442 G C 0.813 175.727 174.900 0.024 0.000 1.008 442 G CA 0.301 45.426 45.100 0.041 0.000 0.724 442 G HN 0.407 nan 8.290 nan 0.000 0.514 443 E N -0.711 119.509 120.200 0.034 0.000 2.400 443 E HA 0.294 4.643 4.350 -0.001 0.000 0.195 443 E C 1.386 177.958 176.600 -0.047 0.000 1.012 443 E CA 0.926 57.303 56.400 -0.037 0.000 0.875 443 E CB 0.360 30.000 29.700 -0.100 0.000 0.859 443 E HN 0.891 nan 8.360 nan 0.000 0.498 444 I N -2.512 118.081 120.570 0.038 0.000 2.894 444 I HA 0.507 4.676 4.170 -0.001 0.000 0.302 444 I C -2.946 173.208 176.117 0.062 0.000 1.188 444 I CA -3.180 58.150 61.300 0.049 0.000 1.014 444 I CB 1.984 40.055 38.000 0.119 0.000 1.242 444 I HN -0.348 nan 8.210 nan 0.000 0.430 445 P HA 0.101 nan 4.420 nan 0.000 0.269 445 P C -0.716 176.618 177.300 0.057 0.000 1.209 445 P CA 0.121 63.246 63.100 0.042 0.000 0.776 445 P CB 0.345 32.064 31.700 0.031 0.000 0.876 446 D N -0.174 120.257 120.400 0.051 0.000 2.690 446 D HA -0.038 4.601 4.640 -0.001 0.000 0.236 446 D C -0.251 176.077 176.300 0.047 0.000 1.218 446 D CA -0.150 53.883 54.000 0.057 0.000 0.829 446 D CB -0.785 40.048 40.800 0.055 0.000 1.009 446 D HN 0.154 nan 8.370 nan 0.000 0.482 447 D N 1.299 121.723 120.400 0.039 0.000 2.342 447 D HA -0.070 4.569 4.640 -0.001 0.000 0.260 447 D C 0.802 177.116 176.300 0.022 0.000 1.278 447 D CA 0.005 54.021 54.000 0.027 0.000 0.910 447 D CB 0.882 41.694 40.800 0.020 0.000 1.079 447 D HN 0.346 nan 8.370 nan 0.000 0.496 448 E N 3.064 123.280 120.200 0.027 0.000 2.204 448 E HA -0.095 4.255 4.350 -0.001 0.000 0.194 448 E C 0.777 177.342 176.600 -0.059 0.000 0.989 448 E CA 0.271 56.683 56.400 0.020 0.000 0.824 448 E CB 0.198 29.943 29.700 0.075 0.000 0.756 448 E HN 0.598 nan 8.360 nan 0.000 0.477 452 S N 0.912 116.458 115.700 -0.256 0.000 2.359 452 S HA -0.059 4.410 4.470 -0.001 0.000 0.224 452 S C 1.267 175.695 174.600 -0.287 0.000 1.035 452 S CA 0.508 58.356 58.200 -0.587 0.000 1.018 452 S CB -0.328 62.052 63.200 -1.367 0.000 0.876 452 S HN 0.280 nan 8.310 nan 0.000 0.448 456 Q N 0.704 120.562 119.800 0.097 0.000 2.084 456 Q HA -0.219 4.120 4.340 -0.001 0.000 0.202 456 Q C 1.610 177.696 176.000 0.143 0.000 0.978 456 Q CA 2.142 58.017 55.803 0.119 0.000 0.844 456 Q CB -0.101 28.686 28.738 0.081 0.000 0.898 456 Q HN 0.653 nan 8.270 nan 0.000 0.426 457 D N 0.657 121.119 120.400 0.105 0.000 2.084 457 D HA -0.121 4.519 4.640 -0.001 0.000 0.194 457 D C 1.869 178.227 176.300 0.097 0.000 0.990 457 D CA 1.043 55.097 54.000 0.089 0.000 0.826 457 D CB -0.171 40.667 40.800 0.063 0.000 0.971 457 D HN 0.234 nan 8.370 nan 0.000 0.453 458 I N 0.407 121.058 120.570 0.134 0.000 2.394 458 I HA -0.232 3.938 4.170 -0.001 0.000 0.251 458 I C 2.173 178.402 176.117 0.187 0.000 1.136 458 I CA 0.577 61.971 61.300 0.157 0.000 1.425 458 I CB -0.079 38.078 38.000 0.262 0.000 1.079 458 I HN 0.045 nan 8.210 nan 0.000 0.425 459 C N -0.767 118.680 119.300 0.245 0.000 2.468 459 C HA 0.003 4.462 4.460 -0.001 0.000 0.277 459 C C 1.990 177.188 174.990 0.347 0.000 1.400 459 C CA 0.525 59.727 59.018 0.307 0.000 1.770 459 C CB -0.770 27.137 27.740 0.279 0.000 1.905 459 C HN 0.679 nan 8.230 nan 0.000 0.519 460 F N -0.463 119.536 119.950 0.082 0.000 1.853 460 F HA 0.133 4.659 4.527 -0.001 0.000 0.305 460 F C 1.482 177.277 175.800 -0.009 0.000 1.060 460 F CA 0.205 58.238 58.000 0.056 0.000 1.226 460 F CB -0.598 38.436 39.000 0.056 0.000 1.600 460 F HN -0.164 nan 8.300 nan 0.000 0.480 461 N N 1.645 120.399 118.700 0.090 0.000 2.104 461 N HA -0.163 4.577 4.740 -0.001 0.000 0.190 461 N C 1.090 176.504 175.510 -0.160 0.000 1.024 461 N CA 1.749 54.772 53.050 -0.046 0.000 0.853 461 N CB -0.690 37.842 38.487 0.075 0.000 1.008 461 N HN 0.385 nan 8.380 nan 0.000 0.424 462 N N 1.360 119.997 118.700 -0.105 0.000 2.084 462 N HA -0.079 4.660 4.740 -0.001 0.000 0.190 462 N C 1.771 177.171 175.510 -0.184 0.000 1.030 462 N CA 1.336 54.318 53.050 -0.114 0.000 0.849 462 N CB -0.582 37.852 38.487 -0.087 0.000 1.012 462 N HN 0.252 nan 8.380 nan 0.000 0.423 463 A N 1.022 123.691 122.820 -0.251 0.000 1.883 463 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 463 A C 2.193 179.430 177.584 -0.578 0.000 1.186 463 A CA 1.747 53.620 52.037 -0.273 0.000 0.624 463 A CB -0.853 18.065 19.000 -0.137 0.000 0.822 463 A HN 0.410 nan 8.150 nan 0.000 0.444 464 Q N -0.692 118.504 119.800 -1.008 0.000 2.124 464 Q HA -0.234 4.105 4.340 -0.001 0.000 0.202 464 Q C 2.320 178.047 176.000 -0.454 0.000 0.977 464 Q CA 1.879 56.996 55.803 -1.143 0.000 0.850 464 Q CB -0.116 28.016 28.738 -1.009 0.000 0.901 464 Q HN 0.705 nan 8.270 nan 0.000 0.429 465 R N -0.962 119.373 120.500 -0.275 0.000 2.062 465 R HA -0.192 4.147 4.340 -0.001 0.000 0.229 465 R C 2.149 178.409 176.300 -0.067 0.000 1.128 465 R CA 1.454 57.482 56.100 -0.120 0.000 0.960 465 R CB -0.569 29.687 30.300 -0.074 0.000 0.855 465 R HN 0.338 nan 8.270 nan 0.000 0.432 466 Y N 0.222 120.392 120.300 -0.216 0.000 2.165 466 Y HA -0.173 4.377 4.550 -0.001 0.000 0.286 466 Y C 1.261 176.958 175.900 -0.339 0.000 1.155 466 Y CA 1.765 59.699 58.100 -0.277 0.000 1.164 466 Y CB -0.185 38.063 38.460 -0.353 0.000 0.978 466 Y HN 0.064 nan 8.280 nan 0.000 0.513 467 F N -0.217 119.646 119.950 -0.145 0.000 2.811 467 F HA 0.044 4.570 4.527 -0.001 0.000 0.301 467 F C 0.948 176.707 175.800 -0.069 0.000 1.151 467 F CA 0.393 58.331 58.000 -0.104 0.000 1.412 467 F CB -0.441 38.610 39.000 0.085 0.000 1.113 467 F HN -0.253 nan 8.300 nan 0.000 0.579 468 T N 2.286 116.848 114.554 0.013 0.000 2.851 468 T HA 0.236 4.585 4.350 -0.001 0.000 0.298 468 T C 0.515 175.203 174.700 -0.019 0.000 0.977 468 T CA -0.250 61.859 62.100 0.015 0.000 1.126 468 T CB 0.625 69.486 68.868 -0.011 0.000 0.916 468 T HN -0.062 nan 8.240 nan 0.000 0.529 469 I N 4.751 125.335 120.570 0.023 0.000 2.372 469 I HA 0.082 4.251 4.170 -0.001 0.000 0.298 469 I C 1.067 177.188 176.117 0.007 0.000 1.137 469 I CA -0.060 61.260 61.300 0.033 0.000 1.314 469 I CB -0.118 37.938 38.000 0.094 0.000 1.444 469 I HN 0.457 nan 8.210 nan 0.000 0.541 470 K N 0.000 120.385 120.400 -0.026 0.000 2.780 470 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 470 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 470 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 470 K HN 0.000 nan 8.250 nan 0.000 0.543