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 1pky_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKKTKIVCTI GPKTESEEML AKMLDAGMNV MRLNFSHGDY AEHGQRIQNL DATA SEQUENCE RNVMSKTGKT AAILLDTKGP EIRTMKLEGG NDVSLKAGQT FTFTTDKSVI DATA SEQUENCE GNSEMVAVTY EGFTTDLSVG NTVLVDDGLI GMEVTAIEGN KVICKVLNNG DATA SEQUENCE DLGENKGVNL PGVSIALPAL AEKDKQDLIF GCEQGVDFVA ASFIRKRSDV DATA SEQUENCE IEIREHLKAH GGENIHIISK IENQEGLNNF DEILEASDGI MVARGDLGVE DATA SEQUENCE IPVEEVIFAQ KMMIEKCIRA RKVVITATMM LDSMIKNPRP TRAEAGDVAN DATA SEQUENCE AILDGTDAVM LSGESAKGKY PLEAVSIMAT ICERTDRVMN SRLEXXXXXX DATA SEQUENCE KLRITEAVCR GAVETAEKLD APLIVVATQG GKSARAVRKY FPDATILALT DATA SEQUENCE TNEKTAHQLV LSKGVVPQLV KEITSTDDFY RLGKELALQS GLAHKGDVVV DATA SEQUENCE MVSGALVPSG TTNTASVHVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 K N 1.606 122.025 120.400 0.031 0.000 2.414 2 K HA 0.326 4.646 4.320 -0.000 0.000 0.272 2 K C -0.441 176.181 176.600 0.036 0.000 0.993 2 K CA -0.296 56.010 56.287 0.033 0.000 0.964 2 K CB 1.279 33.796 32.500 0.029 0.000 0.925 2 K HN 0.872 nan 8.250 nan 0.000 0.487 3 K N 0.311 120.736 120.400 0.041 0.000 2.399 3 K HA -0.005 4.315 4.320 -0.000 0.000 0.196 3 K C 0.297 176.917 176.600 0.034 0.000 1.117 3 K CA 0.362 56.673 56.287 0.040 0.000 0.965 3 K CB 0.876 33.408 32.500 0.053 0.000 0.983 3 K HN 0.850 nan 8.250 nan 0.000 0.531 4 T N 1.416 115.992 114.554 0.038 0.000 2.832 4 T HA 0.166 4.516 4.350 -0.000 0.000 0.296 4 T C -0.102 174.610 174.700 0.019 0.000 0.968 4 T CA -0.769 61.348 62.100 0.029 0.000 1.107 4 T CB 0.745 69.636 68.868 0.038 0.000 0.916 4 T HN -0.236 nan 8.240 nan 0.000 0.517 5 K N 4.152 124.557 120.400 0.010 0.000 2.218 5 K HA 0.412 4.732 4.320 -0.000 0.000 0.276 5 K C 0.050 176.652 176.600 0.003 0.000 1.022 5 K CA -0.538 55.754 56.287 0.007 0.000 0.946 5 K CB 0.842 33.341 32.500 -0.002 0.000 1.000 5 K HN 0.673 nan 8.250 nan 0.000 0.468 6 I N 2.656 123.231 120.570 0.009 0.000 2.339 6 I HA 0.132 4.302 4.170 -0.000 0.000 0.290 6 I C -0.282 175.840 176.117 0.008 0.000 0.994 6 I CA -1.133 60.173 61.300 0.009 0.000 1.191 6 I CB 1.523 39.533 38.000 0.016 0.000 1.343 6 I HN 0.037 nan 8.210 nan 0.000 0.458 7 V N 5.972 125.887 119.914 0.001 0.000 2.406 7 V HA 0.201 4.321 4.120 -0.000 0.000 0.272 7 V C -0.053 176.053 176.094 0.020 0.000 1.043 7 V CA -0.388 61.916 62.300 0.006 0.000 0.915 7 V CB 0.998 32.816 31.823 -0.009 0.000 0.988 7 V HN 0.780 nan 8.190 nan 0.000 0.466 8 C N 3.817 123.135 119.300 0.030 0.000 2.322 8 C HA 0.470 4.930 4.460 -0.000 0.000 0.324 8 C C 0.937 175.955 174.990 0.046 0.000 1.284 8 C CA -0.606 58.433 59.018 0.035 0.000 1.606 8 C CB 0.759 28.519 27.740 0.033 0.000 2.251 8 C HN 0.878 nan 8.230 nan 0.000 0.502 9 T N 5.094 119.678 114.554 0.049 0.000 2.834 9 T HA 0.236 4.586 4.350 -0.000 0.000 0.298 9 T C 0.151 174.886 174.700 0.057 0.000 0.966 9 T CA 0.148 62.286 62.100 0.063 0.000 1.141 9 T CB -0.032 68.876 68.868 0.066 0.000 0.905 9 T HN 0.349 nan 8.240 nan 0.000 0.535 10 I N 3.869 124.482 120.570 0.071 0.000 2.330 10 I HA 0.499 4.669 4.170 -0.000 0.000 0.289 10 I C 0.866 177.011 176.117 0.047 0.000 1.001 10 I CA -0.270 61.063 61.300 0.056 0.000 1.193 10 I CB 0.722 38.760 38.000 0.064 0.000 1.345 10 I HN 0.763 nan 8.210 nan 0.000 0.461 11 G N 7.679 116.486 108.800 0.012 0.000 3.209 11 G HA2 0.594 4.553 3.960 -0.000 0.000 0.236 11 G HA3 0.594 4.553 3.960 -0.000 0.000 0.236 11 G C -2.265 172.611 174.900 -0.040 0.000 1.329 11 G CA -0.535 44.552 45.100 -0.022 0.000 1.015 11 G HN 0.333 nan 8.290 nan 0.000 0.571 12 P HA 0.032 nan 4.420 nan 0.000 0.222 12 P C 1.243 178.513 177.300 -0.049 0.000 1.153 12 P CA 1.007 64.068 63.100 -0.064 0.000 0.798 12 P CB 0.321 31.972 31.700 -0.082 0.000 0.796 13 K N 0.332 120.702 120.400 -0.050 0.000 2.418 13 K HA 0.012 4.332 4.320 -0.000 0.000 0.195 13 K C 0.831 177.411 176.600 -0.033 0.000 1.035 13 K CA 1.345 57.605 56.287 -0.046 0.000 1.003 13 K CB -0.026 32.440 32.500 -0.057 0.000 0.793 13 K HN 0.176 nan 8.250 nan 0.000 0.494 14 T N -2.953 111.587 114.554 -0.023 0.000 3.058 14 T HA 0.052 4.402 4.350 -0.000 0.000 0.278 14 T C 0.935 175.635 174.700 -0.001 0.000 0.974 14 T CA -0.344 61.751 62.100 -0.009 0.000 0.893 14 T CB 0.240 69.107 68.868 -0.000 0.000 1.138 14 T HN 0.351 nan 8.240 nan 0.000 0.529 15 E N 2.079 122.275 120.200 -0.006 0.000 2.478 15 E HA 0.023 4.373 4.350 -0.000 0.000 0.198 15 E C 1.063 177.667 176.600 0.005 0.000 1.046 15 E CA 0.243 56.644 56.400 0.003 0.000 0.870 15 E CB -0.134 29.561 29.700 -0.008 0.000 0.818 15 E HN 0.549 nan 8.360 nan 0.000 0.527 16 S N 0.024 115.724 115.700 0.000 0.000 2.603 16 S HA 0.044 4.514 4.470 -0.000 0.000 0.268 16 S C 0.878 175.483 174.600 0.008 0.000 1.317 16 S CA -0.507 57.694 58.200 0.002 0.000 1.012 16 S CB 1.624 64.822 63.200 -0.003 0.000 0.926 16 S HN 0.255 nan 8.310 nan 0.000 0.539 17 E N 1.173 121.378 120.200 0.009 0.000 2.110 17 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 17 E C 1.912 178.518 176.600 0.010 0.000 0.988 17 E CA 1.643 58.049 56.400 0.011 0.000 0.804 17 E CB -0.090 29.616 29.700 0.011 0.000 0.745 17 E HN 0.825 nan 8.360 nan 0.000 0.458 18 E N 0.164 120.368 120.200 0.008 0.000 2.072 18 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 18 E C 1.958 178.563 176.600 0.008 0.000 0.985 18 E CA 1.136 57.541 56.400 0.007 0.000 0.801 18 E CB -0.080 29.622 29.700 0.004 0.000 0.750 18 E HN 0.128 nan 8.360 nan 0.000 0.452 19 M N 0.789 120.393 119.600 0.007 0.000 2.156 19 M HA -0.054 4.426 4.480 -0.000 0.000 0.264 19 M C 1.895 178.203 176.300 0.013 0.000 1.067 19 M CA 1.384 56.689 55.300 0.008 0.000 1.131 19 M CB -0.068 32.534 32.600 0.003 0.000 1.368 19 M HN 0.033 nan 8.290 nan 0.000 0.416 20 L N -0.179 121.053 121.223 0.014 0.000 2.042 20 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 20 L C 2.539 179.420 176.870 0.018 0.000 1.076 20 L CA 1.362 56.213 54.840 0.018 0.000 0.749 20 L CB -1.162 40.908 42.059 0.019 0.000 0.893 20 L HN 0.460 nan 8.230 nan 0.000 0.432 21 A N -0.132 122.698 122.820 0.016 0.000 1.933 21 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 21 A C 2.310 179.905 177.584 0.017 0.000 1.175 21 A CA 1.685 53.733 52.037 0.017 0.000 0.628 21 A CB -0.331 18.678 19.000 0.015 0.000 0.814 21 A HN 0.315 nan 8.150 nan 0.000 0.444 22 K N -1.028 119.382 120.400 0.017 0.000 2.057 22 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 22 K C 2.055 178.667 176.600 0.020 0.000 1.049 22 K CA 1.770 58.068 56.287 0.018 0.000 0.931 22 K CB -0.241 32.269 32.500 0.017 0.000 0.714 22 K HN 0.507 nan 8.250 nan 0.000 0.440 23 M N 0.407 120.019 119.600 0.021 0.000 2.200 23 M HA -0.089 4.391 4.480 -0.000 0.000 0.265 23 M C 1.975 178.289 176.300 0.023 0.000 1.066 23 M CA 1.211 56.525 55.300 0.023 0.000 1.127 23 M CB -0.104 32.510 32.600 0.024 0.000 1.379 23 M HN 0.105 nan 8.290 nan 0.000 0.420 24 L N -0.017 121.220 121.223 0.023 0.000 2.079 24 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 24 L C 1.889 178.773 176.870 0.024 0.000 1.081 24 L CA 1.012 55.867 54.840 0.024 0.000 0.752 24 L CB -0.835 41.238 42.059 0.024 0.000 0.896 24 L HN 0.292 nan 8.230 nan 0.000 0.433 25 D N 0.169 120.583 120.400 0.022 0.000 2.144 25 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 25 D C 2.171 178.484 176.300 0.022 0.000 0.984 25 D CA 1.489 55.502 54.000 0.022 0.000 0.834 25 D CB 0.065 40.877 40.800 0.020 0.000 0.955 25 D HN 0.327 nan 8.370 nan 0.000 0.465 26 A N -0.532 122.302 122.820 0.022 0.000 2.067 26 A HA 0.337 4.657 4.320 -0.000 0.000 0.217 26 A C 1.794 179.391 177.584 0.022 0.000 1.156 26 A CA 1.604 53.654 52.037 0.022 0.000 0.683 26 A CB 0.155 19.169 19.000 0.024 0.000 0.808 26 A HN 0.316 nan 8.150 nan 0.000 0.455 27 G N -2.212 106.602 108.800 0.023 0.000 2.559 27 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.202 27 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.202 27 G C 0.165 175.079 174.900 0.024 0.000 0.992 27 G CA -0.001 45.113 45.100 0.024 0.000 0.764 27 G HN 0.409 nan 8.290 nan 0.000 0.525 28 M N 1.086 120.701 119.600 0.025 0.000 2.239 28 M HA 0.384 4.864 4.480 -0.000 0.000 0.348 28 M C 0.953 177.270 176.300 0.028 0.000 1.239 28 M CA 0.922 56.237 55.300 0.026 0.000 1.114 28 M CB 0.271 32.888 32.600 0.027 0.000 1.641 28 M HN 0.211 nan 8.290 nan 0.000 0.453 29 N N 2.221 120.937 118.700 0.028 0.000 2.445 29 N HA 0.208 4.948 4.740 -0.000 0.000 0.204 29 N C -1.157 174.376 175.510 0.039 0.000 1.098 29 N CA -0.208 52.862 53.050 0.033 0.000 0.859 29 N CB 1.145 39.651 38.487 0.031 0.000 1.249 29 N HN 0.379 nan 8.380 nan 0.000 0.462 30 V N 1.735 121.670 119.914 0.034 0.000 2.638 30 V HA 0.331 4.451 4.120 -0.000 0.000 0.306 30 V C -1.016 175.106 176.094 0.047 0.000 1.052 30 V CA -0.668 61.659 62.300 0.046 0.000 0.885 30 V CB 2.116 33.956 31.823 0.028 0.000 0.999 30 V HN 0.190 nan 8.190 nan 0.000 0.424 31 M N 5.628 125.264 119.600 0.059 0.000 2.084 31 M HA 0.511 4.991 4.480 -0.000 0.000 0.351 31 M C -0.058 176.297 176.300 0.091 0.000 1.240 31 M CA -0.304 55.037 55.300 0.068 0.000 1.083 31 M CB 0.408 33.048 32.600 0.068 0.000 1.593 31 M HN 0.745 nan 8.290 nan 0.000 0.463 32 R N 5.356 125.908 120.500 0.088 0.000 2.349 32 R HA 0.544 4.884 4.340 -0.000 0.000 0.299 32 R C -1.758 174.625 176.300 0.138 0.000 1.027 32 R CA -0.473 55.691 56.100 0.106 0.000 0.958 32 R CB 0.816 31.166 30.300 0.083 0.000 1.047 32 R HN 0.853 nan 8.270 nan 0.000 0.468 33 L N 4.505 125.835 121.223 0.179 0.000 2.301 33 L HA 0.281 4.621 4.340 -0.000 0.000 0.278 33 L C -0.390 176.615 176.870 0.225 0.000 1.022 33 L CA -0.917 54.055 54.840 0.220 0.000 0.854 33 L CB 1.342 43.576 42.059 0.291 0.000 1.226 33 L HN 0.637 nan 8.230 nan 0.000 0.429 34 N N 2.675 121.481 118.700 0.176 0.000 2.402 34 N HA 0.085 4.825 4.740 -0.000 0.000 0.252 34 N C 0.128 175.688 175.510 0.083 0.000 1.118 34 N CA 0.005 53.149 53.050 0.157 0.000 0.945 34 N CB 0.501 39.078 38.487 0.150 0.000 1.147 34 N HN 0.305 nan 8.380 nan 0.000 0.495 35 F N 1.569 121.500 119.950 -0.030 0.000 2.731 35 F HA 0.122 4.649 4.527 -0.000 0.000 0.304 35 F C 1.960 177.691 175.800 -0.116 0.000 1.133 35 F CA 0.049 58.004 58.000 -0.075 0.000 1.380 35 F CB 0.007 38.947 39.000 -0.100 0.000 1.079 35 F HN 0.473 nan 8.300 nan 0.000 0.550 36 S N -1.258 114.363 115.700 -0.132 0.000 2.469 36 S HA -0.096 4.374 4.470 -0.000 0.000 0.238 36 S C 0.389 174.567 174.600 -0.703 0.000 0.998 36 S CA 0.948 58.886 58.200 -0.437 0.000 0.957 36 S CB -0.369 62.464 63.200 -0.612 0.000 0.764 36 S HN 0.313 nan 8.310 nan 0.000 0.514 37 H N -1.149 117.898 119.070 -0.039 0.000 2.977 37 H HA 0.543 5.099 4.556 -0.000 0.000 0.350 37 H C 0.570 175.824 175.328 -0.123 0.000 1.238 37 H CA -0.140 55.863 56.048 -0.076 0.000 1.124 37 H CB 0.972 30.695 29.762 -0.065 0.000 1.866 37 H HN 0.282 nan 8.280 nan 0.000 0.550 38 G N 1.260 110.027 108.800 -0.055 0.000 2.846 38 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.660 38 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.660 38 G C -0.811 173.917 174.900 -0.287 0.000 1.464 38 G CA -0.034 44.896 45.100 -0.283 0.000 0.891 38 G HN 0.851 nan 8.290 nan 0.000 0.552 39 D N -1.300 118.909 120.400 -0.319 0.000 2.442 39 D HA 0.600 5.240 4.640 -0.000 0.000 0.254 39 D C 0.985 177.195 176.300 -0.150 0.000 1.069 39 D CA -0.926 52.913 54.000 -0.267 0.000 1.017 39 D CB 0.353 41.040 40.800 -0.188 0.000 1.172 39 D HN 0.286 nan 8.370 nan 0.000 0.561 40 Y N -0.151 120.066 120.300 -0.139 0.000 2.274 40 Y HA 0.013 4.563 4.550 -0.000 0.000 0.290 40 Y C 2.578 178.477 175.900 -0.002 0.000 1.145 40 Y CA 1.133 59.061 58.100 -0.286 0.000 1.203 40 Y CB -1.192 37.095 38.460 -0.290 0.000 0.984 40 Y HN 0.586 nan 8.280 nan 0.000 0.533 41 A N 0.022 122.940 122.820 0.163 0.000 1.902 41 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 41 A C 2.156 179.788 177.584 0.082 0.000 1.181 41 A CA 1.859 53.974 52.037 0.131 0.000 0.623 41 A CB -0.633 18.409 19.000 0.070 0.000 0.818 41 A HN 0.486 nan 8.150 nan 0.000 0.443 42 E N -1.087 119.098 120.200 -0.026 0.000 2.028 42 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 42 E C 2.035 178.605 176.600 -0.050 0.000 0.988 42 E CA 1.242 57.575 56.400 -0.111 0.000 0.799 42 E CB -0.249 29.274 29.700 -0.295 0.000 0.755 42 E HN 0.704 nan 8.360 nan 0.000 0.447 43 H N -0.633 118.474 119.070 0.062 0.000 2.387 43 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 43 H C 2.216 177.745 175.328 0.336 0.000 1.090 43 H CA 1.307 57.461 56.048 0.177 0.000 1.332 43 H CB -0.498 29.381 29.762 0.196 0.000 1.386 43 H HN 0.278 nan 8.280 nan 0.000 0.516 44 G N 0.614 109.738 108.800 0.541 0.000 2.446 44 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.217 44 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.217 44 G C 1.792 176.814 174.900 0.203 0.000 1.168 44 G CA 1.028 46.366 45.100 0.397 0.000 0.771 44 G HN 0.320 nan 8.290 nan 0.000 0.551 45 Q N 0.201 120.090 119.800 0.149 0.000 2.079 45 Q HA 0.019 4.359 4.340 -0.000 0.000 0.200 45 Q C 2.556 178.604 176.000 0.081 0.000 0.974 45 Q CA 1.423 57.279 55.803 0.088 0.000 0.840 45 Q CB -0.330 28.440 28.738 0.054 0.000 0.898 45 Q HN 0.402 nan 8.270 nan 0.000 0.430 46 R N -0.066 120.489 120.500 0.093 0.000 2.115 46 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 46 R C 2.180 178.542 176.300 0.102 0.000 1.133 46 R CA 2.133 58.289 56.100 0.093 0.000 0.935 46 R CB -0.681 29.695 30.300 0.127 0.000 0.853 46 R HN 0.405 nan 8.270 nan 0.000 0.433 47 I N -0.087 120.566 120.570 0.139 0.000 2.264 47 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 47 I C 2.380 178.530 176.117 0.055 0.000 1.111 47 I CA 1.416 62.775 61.300 0.097 0.000 1.382 47 I CB -0.289 37.772 38.000 0.101 0.000 1.060 47 I HN 0.330 nan 8.210 nan 0.000 0.418 48 Q N 1.280 121.116 119.800 0.061 0.000 2.079 48 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 48 Q C 1.868 177.887 176.000 0.032 0.000 0.974 48 Q CA 1.679 57.506 55.803 0.040 0.000 0.840 48 Q CB -0.136 28.628 28.738 0.044 0.000 0.898 48 Q HN 0.383 nan 8.270 nan 0.000 0.430 49 N N -0.010 118.711 118.700 0.036 0.000 2.149 49 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 49 N C 1.455 176.979 175.510 0.023 0.000 1.019 49 N CA 1.200 54.266 53.050 0.027 0.000 0.857 49 N CB -0.395 38.108 38.487 0.027 0.000 0.997 49 N HN 0.280 nan 8.380 nan 0.000 0.426 50 L N 1.364 122.602 121.223 0.025 0.000 2.109 50 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 50 L C 1.980 178.854 176.870 0.006 0.000 1.086 50 L CA 1.342 56.192 54.840 0.016 0.000 0.760 50 L CB -0.170 41.900 42.059 0.017 0.000 0.910 50 L HN 0.006 nan 8.230 nan 0.000 0.437 51 R N -0.096 120.407 120.500 0.004 0.000 2.115 51 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 51 R C 1.719 178.026 176.300 0.012 0.000 1.111 51 R CA 1.206 57.306 56.100 0.001 0.000 0.976 51 R CB -0.846 29.454 30.300 -0.000 0.000 0.870 51 R HN 0.542 nan 8.270 nan 0.000 0.445 52 N N 0.553 119.262 118.700 0.014 0.000 2.300 52 N HA -0.066 4.674 4.740 -0.000 0.000 0.179 52 N C 1.951 177.471 175.510 0.016 0.000 1.016 52 N CA 0.774 53.833 53.050 0.015 0.000 0.876 52 N CB -0.126 38.370 38.487 0.015 0.000 0.979 52 N HN -0.000 nan 8.380 nan 0.000 0.432 53 V N 2.126 122.050 119.914 0.016 0.000 2.358 53 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 53 V C 2.397 178.503 176.094 0.019 0.000 1.047 53 V CA 1.301 63.611 62.300 0.016 0.000 1.035 53 V CB -0.489 31.344 31.823 0.016 0.000 0.658 53 V HN 0.233 nan 8.190 nan 0.000 0.452 54 M N -0.404 119.207 119.600 0.019 0.000 2.117 54 M HA -0.162 4.318 4.480 -0.000 0.000 0.262 54 M C 2.499 178.818 176.300 0.030 0.000 1.065 54 M CA 1.843 57.159 55.300 0.027 0.000 1.114 54 M CB -0.665 31.951 32.600 0.026 0.000 1.361 54 M HN 0.293 nan 8.290 nan 0.000 0.408 55 S N 0.808 116.524 115.700 0.027 0.000 2.365 55 S HA -0.165 4.305 4.470 -0.000 0.000 0.221 55 S C 1.820 176.433 174.600 0.021 0.000 1.037 55 S CA 1.560 59.775 58.200 0.024 0.000 1.060 55 S CB -0.292 62.920 63.200 0.020 0.000 0.974 55 S HN 0.409 nan 8.310 nan 0.000 0.427 56 K N 0.260 120.671 120.400 0.018 0.000 2.362 56 K HA -0.047 4.273 4.320 -0.000 0.000 0.200 56 K C 1.954 178.564 176.600 0.017 0.000 1.046 56 K CA 1.526 57.823 56.287 0.016 0.000 0.952 56 K CB -0.103 32.406 32.500 0.015 0.000 0.753 56 K HN 0.616 nan 8.250 nan 0.000 0.466 57 T N -5.109 109.457 114.554 0.020 0.000 2.958 57 T HA 0.199 4.549 4.350 -0.000 0.000 0.256 57 T C 1.352 176.066 174.700 0.023 0.000 0.983 57 T CA 0.369 62.481 62.100 0.020 0.000 0.924 57 T CB 0.815 69.695 68.868 0.021 0.000 1.136 57 T HN 0.209 nan 8.240 nan 0.000 0.506 58 G N 2.201 111.017 108.800 0.026 0.000 2.166 58 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 58 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 58 G C -0.063 174.858 174.900 0.035 0.000 0.986 58 G CA 0.461 45.579 45.100 0.030 0.000 0.683 58 G HN 0.719 nan 8.290 nan 0.000 0.527 59 K N 0.671 121.091 120.400 0.035 0.000 2.237 59 K HA 0.485 4.805 4.320 -0.000 0.000 0.270 59 K C 0.201 176.831 176.600 0.050 0.000 1.015 59 K CA 0.205 56.515 56.287 0.038 0.000 0.949 59 K CB 0.746 33.265 32.500 0.032 0.000 0.976 59 K HN 0.121 nan 8.250 nan 0.000 0.472 60 T N 1.105 115.695 114.554 0.061 0.000 2.859 60 T HA 0.615 4.965 4.350 -0.000 0.000 0.281 60 T C -0.687 174.050 174.700 0.061 0.000 1.005 60 T CA -0.741 61.410 62.100 0.085 0.000 1.025 60 T CB 1.646 70.594 68.868 0.134 0.000 0.977 60 T HN 0.687 nan 8.240 nan 0.000 0.458 61 A N 1.504 124.341 122.820 0.029 0.000 2.569 61 A HA 0.978 5.298 4.320 -0.000 0.000 0.290 61 A C -1.001 176.562 177.584 -0.035 0.000 1.136 61 A CA -0.868 51.178 52.037 0.014 0.000 0.710 61 A CB 1.294 20.297 19.000 0.004 0.000 1.303 61 A HN 1.068 nan 8.150 nan 0.000 0.413 62 A N -0.239 122.593 122.820 0.020 0.000 2.350 62 A HA 0.861 5.181 4.320 -0.000 0.000 0.318 62 A C -0.972 176.645 177.584 0.056 0.000 1.132 62 A CA -0.522 51.536 52.037 0.035 0.000 0.811 62 A CB 0.819 19.966 19.000 0.245 0.000 1.313 62 A HN 0.789 nan 8.150 nan 0.000 0.454 63 I N 1.014 121.622 120.570 0.064 0.000 2.439 63 I HA 0.326 4.496 4.170 -0.000 0.000 0.283 63 I C -0.993 175.221 176.117 0.160 0.000 1.023 63 I CA -0.111 61.238 61.300 0.082 0.000 1.100 63 I CB 1.597 39.608 38.000 0.018 0.000 1.238 63 I HN 0.550 nan 8.210 nan 0.000 0.445 64 L N 7.618 128.957 121.223 0.194 0.000 2.298 64 L HA 0.559 4.899 4.340 -0.000 0.000 0.284 64 L C -1.037 175.937 176.870 0.174 0.000 1.013 64 L CA -0.574 54.404 54.840 0.230 0.000 0.824 64 L CB 1.359 43.523 42.059 0.176 0.000 1.221 64 L HN 0.575 nan 8.230 nan 0.000 0.418 65 L N 5.040 126.356 121.223 0.154 0.000 2.257 65 L HA 0.406 4.746 4.340 -0.000 0.000 0.290 65 L C -0.797 176.139 176.870 0.110 0.000 1.044 65 L CA -0.381 54.541 54.840 0.137 0.000 0.810 65 L CB 0.866 42.951 42.059 0.043 0.000 1.193 65 L HN 0.589 nan 8.230 nan 0.000 0.425 66 D N 3.888 124.383 120.400 0.159 0.000 2.359 66 D HA 0.169 4.809 4.640 -0.000 0.000 0.230 66 D C 0.066 176.442 176.300 0.127 0.000 1.118 66 D CA -0.138 53.938 54.000 0.125 0.000 0.844 66 D CB 1.305 42.178 40.800 0.123 0.000 1.059 66 D HN 0.640 nan 8.370 nan 0.000 0.493 67 T N 0.823 115.415 114.554 0.063 0.000 2.855 67 T HA 0.031 4.381 4.350 -0.000 0.000 0.314 67 T C 1.226 175.967 174.700 0.069 0.000 1.077 67 T CA -0.387 61.739 62.100 0.044 0.000 1.095 67 T CB 1.597 70.472 68.868 0.011 0.000 0.987 67 T HN 0.386 nan 8.240 nan 0.000 0.546 68 K N 1.022 121.459 120.400 0.061 0.000 2.076 68 K HA 0.205 4.525 4.320 -0.000 0.000 0.204 68 K C 1.019 177.614 176.600 -0.009 0.000 1.051 68 K CA 0.977 57.272 56.287 0.013 0.000 0.949 68 K CB -0.804 31.691 32.500 -0.009 0.000 0.726 68 K HN 1.164 nan 8.250 nan 0.000 0.443 69 G N 1.379 110.177 108.800 -0.003 0.000 2.570 69 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.686 69 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.686 69 G C -3.031 171.849 174.900 -0.034 0.000 1.257 69 G CA -0.614 44.486 45.100 -0.001 0.000 0.846 69 G HN 0.130 nan 8.290 nan 0.000 0.627 70 P HA 0.514 nan 4.420 nan 0.000 0.277 70 P C -0.392 176.786 177.300 -0.204 0.000 1.240 70 P CA 0.117 63.178 63.100 -0.065 0.000 0.798 70 P CB 1.515 33.216 31.700 0.001 0.000 0.979 71 E N 0.712 120.785 120.200 -0.211 0.000 2.433 71 E HA 0.532 4.882 4.350 -0.000 0.000 0.278 71 E C -0.809 175.654 176.600 -0.229 0.000 0.976 71 E CA -0.811 55.419 56.400 -0.284 0.000 0.793 71 E CB 1.731 31.309 29.700 -0.203 0.000 1.311 71 E HN 0.328 nan 8.360 nan 0.000 0.460 72 I N 2.062 122.494 120.570 -0.229 0.000 2.362 72 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 72 I C -0.215 175.834 176.117 -0.113 0.000 0.994 72 I CA -0.614 60.606 61.300 -0.133 0.000 1.158 72 I CB 0.801 38.752 38.000 -0.081 0.000 1.315 72 I HN 0.217 nan 8.210 nan 0.000 0.451 73 R N 2.993 123.442 120.500 -0.085 0.000 2.854 73 R HA 0.629 4.969 4.340 -0.000 0.000 0.271 73 R C -0.231 176.039 176.300 -0.050 0.000 0.996 73 R CA -0.883 55.180 56.100 -0.061 0.000 0.961 73 R CB 1.449 31.723 30.300 -0.043 0.000 1.182 73 R HN 0.629 nan 8.270 nan 0.000 0.479 74 T N -1.163 113.389 114.554 -0.003 0.000 2.828 74 T HA 0.343 4.693 4.350 -0.000 0.000 0.290 74 T C 0.682 175.395 174.700 0.021 0.000 1.019 74 T CA -0.334 61.791 62.100 0.042 0.000 1.031 74 T CB 0.796 69.737 68.868 0.123 0.000 1.001 74 T HN 0.505 nan 8.240 nan 0.000 0.531 75 M N 0.221 119.836 119.600 0.026 0.000 2.318 75 M HA 0.452 4.932 4.480 -0.000 0.000 0.215 75 M C 0.079 176.389 176.300 0.018 0.000 0.683 75 M CA -0.834 54.474 55.300 0.013 0.000 1.862 75 M CB 0.585 33.187 32.600 0.003 0.000 1.122 75 M HN 0.429 nan 8.290 nan 0.000 0.905 76 K N 1.180 121.586 120.400 0.011 0.000 2.156 76 K HA 0.593 4.913 4.320 -0.000 0.000 0.271 76 K C -1.277 175.330 176.600 0.011 0.000 0.995 76 K CA -0.258 56.035 56.287 0.009 0.000 0.890 76 K CB 1.102 33.604 32.500 0.003 0.000 1.073 76 K HN 0.314 nan 8.250 nan 0.000 0.454 77 L N 1.917 123.149 121.223 0.014 0.000 2.416 77 L HA 0.242 4.582 4.340 -0.000 0.000 0.262 77 L C 0.348 177.223 176.870 0.008 0.000 1.093 77 L CA -0.728 54.122 54.840 0.016 0.000 0.801 77 L CB 0.897 42.970 42.059 0.023 0.000 1.191 77 L HN 0.538 nan 8.230 nan 0.000 0.459 78 E N 0.979 121.183 120.200 0.006 0.000 2.493 78 E HA 0.058 4.408 4.350 -0.000 0.000 0.255 78 E C 0.877 177.479 176.600 0.002 0.000 0.999 78 E CA 0.838 57.239 56.400 0.002 0.000 0.934 78 E CB 0.214 29.915 29.700 0.001 0.000 0.940 78 E HN 0.849 nan 8.360 nan 0.000 0.473 79 G N 3.136 111.936 108.800 0.000 0.000 2.189 79 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.267 79 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.267 79 G C 0.919 175.819 174.900 0.000 0.000 0.975 79 G CA 0.261 45.361 45.100 -0.000 0.000 0.644 79 G HN 1.295 nan 8.290 nan 0.000 0.537 80 G N -1.129 107.672 108.800 0.002 0.000 2.143 80 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 80 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 80 G C -0.055 174.846 174.900 0.002 0.000 0.991 80 G CA 0.525 45.626 45.100 0.002 0.000 0.689 80 G HN 1.013 nan 8.290 nan 0.000 0.522 81 N N 1.154 119.856 118.700 0.003 0.000 2.426 81 N HA 0.316 5.056 4.740 -0.000 0.000 0.275 81 N C -0.767 174.746 175.510 0.004 0.000 1.019 81 N CA -0.623 52.429 53.050 0.002 0.000 0.941 81 N CB 0.965 39.454 38.487 0.002 0.000 1.123 81 N HN 0.122 nan 8.380 nan 0.000 0.486 82 D N 1.096 121.496 120.400 0.001 0.000 2.423 82 D HA 0.094 4.734 4.640 -0.000 0.000 0.238 82 D C 0.344 176.643 176.300 -0.002 0.000 1.142 82 D CA 0.106 54.106 54.000 -0.001 0.000 0.884 82 D CB 1.082 41.878 40.800 -0.006 0.000 1.199 82 D HN 0.177 nan 8.370 nan 0.000 0.438 83 V N -1.379 118.531 119.914 -0.005 0.000 2.815 83 V HA 0.682 4.802 4.120 -0.000 0.000 0.314 83 V C -0.090 175.986 176.094 -0.030 0.000 1.064 83 V CA -0.867 61.429 62.300 -0.007 0.000 0.952 83 V CB 2.067 33.899 31.823 0.014 0.000 1.020 83 V HN 0.360 nan 8.190 nan 0.000 0.439 84 S N 4.306 119.990 115.700 -0.027 0.000 2.429 84 S HA 0.677 5.147 4.470 -0.000 0.000 0.302 84 S C -0.335 174.231 174.600 -0.057 0.000 1.115 84 S CA -0.513 57.662 58.200 -0.041 0.000 1.095 84 S CB 0.655 63.840 63.200 -0.025 0.000 0.987 84 S HN 0.644 nan 8.310 nan 0.000 0.474 85 L N 2.805 123.969 121.223 -0.099 0.000 2.325 85 L HA 0.637 4.977 4.340 -0.000 0.000 0.279 85 L C 0.509 177.335 176.870 -0.074 0.000 1.054 85 L CA -0.765 54.000 54.840 -0.124 0.000 0.804 85 L CB 0.833 42.734 42.059 -0.264 0.000 1.200 85 L HN 0.609 nan 8.230 nan 0.000 0.436 86 K N 1.706 122.079 120.400 -0.045 0.000 2.164 86 K HA 0.792 5.112 4.320 -0.000 0.000 0.258 86 K C -0.081 176.511 176.600 -0.014 0.000 0.951 86 K CA -0.296 55.978 56.287 -0.022 0.000 0.844 86 K CB 1.645 34.141 32.500 -0.007 0.000 1.099 86 K HN 0.757 nan 8.250 nan 0.000 0.435 87 A N 0.570 123.385 122.820 -0.008 0.000 2.545 87 A HA 0.503 4.823 4.320 -0.000 0.000 0.253 87 A C 1.652 179.242 177.584 0.011 0.000 1.074 87 A CA 1.268 53.306 52.037 0.001 0.000 0.760 87 A CB -1.055 17.946 19.000 0.002 0.000 1.005 87 A HN 2.458 nan 8.150 nan 0.000 0.506 88 G N 1.391 110.203 108.800 0.020 0.000 2.308 88 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.221 88 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.221 88 G C 0.554 175.475 174.900 0.034 0.000 1.032 88 G CA 0.478 45.594 45.100 0.026 0.000 0.623 88 G HN 1.591 nan 8.290 nan 0.000 0.506 89 Q N 1.285 121.106 119.800 0.034 0.000 2.624 89 Q HA 0.473 4.813 4.340 -0.000 0.000 0.256 89 Q C -0.145 175.899 176.000 0.073 0.000 1.119 89 Q CA 0.984 56.815 55.803 0.047 0.000 0.995 89 Q CB 0.200 28.966 28.738 0.047 0.000 1.318 89 Q HN 0.256 nan 8.270 nan 0.000 0.534 90 T N 1.713 116.315 114.554 0.080 0.000 2.909 90 T HA 0.554 4.904 4.350 -0.000 0.000 0.286 90 T C -1.183 173.618 174.700 0.169 0.000 1.002 90 T CA -0.282 61.877 62.100 0.098 0.000 1.074 90 T CB 0.382 69.282 68.868 0.053 0.000 0.984 90 T HN 0.455 nan 8.240 nan 0.000 0.495 91 F N 0.996 120.925 119.950 -0.034 0.000 2.608 91 F HA 0.487 5.014 4.527 -0.000 0.000 0.309 91 F C -0.845 174.870 175.800 -0.142 0.000 1.103 91 F CA -0.491 57.441 58.000 -0.113 0.000 0.954 91 F CB 2.026 40.938 39.000 -0.148 0.000 1.267 91 F HN 0.472 nan 8.300 nan 0.000 0.444 92 T N 5.536 119.582 114.554 -0.847 0.000 2.841 92 T HA 0.532 4.882 4.350 -0.000 0.000 0.285 92 T C -1.121 173.158 174.700 -0.702 0.000 0.991 92 T CA -0.294 61.516 62.100 -0.484 0.000 0.966 92 T CB 0.700 69.407 68.868 -0.269 0.000 0.962 92 T HN 0.260 nan 8.240 nan 0.000 0.438 93 F N 1.701 121.615 119.950 -0.061 0.000 2.394 93 F HA 0.560 5.087 4.527 0.000 0.000 0.340 93 F C 1.102 176.900 175.800 -0.004 0.000 1.105 93 F CA -0.645 57.344 58.000 -0.019 0.000 1.124 93 F CB 1.516 40.596 39.000 0.133 0.000 1.145 93 F HN 0.345 nan 8.300 nan 0.000 0.505 94 T N 1.225 115.836 114.554 0.095 0.000 2.829 94 T HA 0.200 4.550 4.350 -0.000 0.000 0.280 94 T C 0.847 175.571 174.700 0.042 0.000 0.999 94 T CA -0.403 61.731 62.100 0.057 0.000 0.983 94 T CB 1.412 70.274 68.868 -0.010 0.000 0.968 94 T HN 0.716 nan 8.240 nan 0.000 0.446 95 T N 2.901 117.487 114.554 0.053 0.000 3.035 95 T HA -0.004 4.346 4.350 -0.000 0.000 0.268 95 T C 0.591 175.293 174.700 0.003 0.000 1.109 95 T CA 0.501 62.616 62.100 0.025 0.000 1.119 95 T CB -0.280 68.603 68.868 0.026 0.000 0.900 95 T HN 0.576 nan 8.240 nan 0.000 0.503 96 D N 1.882 122.284 120.400 0.003 0.000 2.346 96 D HA 0.027 4.667 4.640 -0.000 0.000 0.267 96 D C 0.743 177.038 176.300 -0.008 0.000 1.320 96 D CA 0.220 54.217 54.000 -0.005 0.000 0.951 96 D CB 0.572 41.367 40.800 -0.008 0.000 1.079 96 D HN 0.245 nan 8.370 nan 0.000 0.509 97 K N 1.234 121.631 120.400 -0.005 0.000 2.589 97 K HA 0.016 4.336 4.320 -0.000 0.000 0.192 97 K C 1.236 177.832 176.600 -0.006 0.000 1.029 97 K CA 0.188 56.472 56.287 -0.005 0.000 1.031 97 K CB 0.369 32.869 32.500 -0.000 0.000 0.821 97 K HN 0.214 nan 8.250 nan 0.000 0.502 98 S N 0.024 115.719 115.700 -0.008 0.000 2.497 98 S HA 0.047 4.517 4.470 -0.000 0.000 0.218 98 S C 0.656 175.249 174.600 -0.012 0.000 1.023 98 S CA -0.289 57.906 58.200 -0.008 0.000 0.913 98 S CB 0.428 63.623 63.200 -0.008 0.000 0.800 98 S HN -0.060 nan 8.310 nan 0.000 0.505 99 V N 4.569 124.473 119.914 -0.016 0.000 2.446 99 V HA 0.109 4.229 4.120 -0.000 0.000 0.276 99 V C -0.076 176.005 176.094 -0.022 0.000 1.030 99 V CA -0.044 62.242 62.300 -0.024 0.000 1.033 99 V CB -0.024 31.778 31.823 -0.035 0.000 0.993 99 V HN 0.352 nan 8.190 nan 0.000 0.477 100 I N 5.742 126.300 120.570 -0.019 0.000 2.294 100 I HA 0.256 4.426 4.170 -0.000 0.000 0.295 100 I C 1.234 177.340 176.117 -0.018 0.000 1.098 100 I CA 0.315 61.607 61.300 -0.014 0.000 1.277 100 I CB 0.215 38.209 38.000 -0.009 0.000 1.434 100 I HN 0.680 nan 8.210 nan 0.000 0.498 101 G N 6.189 114.979 108.800 -0.017 0.000 2.744 101 G HA2 0.245 4.205 3.960 -0.000 0.000 0.257 101 G HA3 0.245 4.205 3.960 -0.000 0.000 0.257 101 G C 0.202 175.100 174.900 -0.003 0.000 1.244 101 G CA -0.047 45.038 45.100 -0.024 0.000 0.916 101 G HN 0.791 nan 8.290 nan 0.000 0.564 102 N N -3.878 114.826 118.700 0.006 0.000 3.667 102 N HA 0.168 4.908 4.740 -0.000 0.000 0.347 102 N C 0.955 176.533 175.510 0.113 0.000 1.550 102 N CA 0.207 53.279 53.050 0.037 0.000 0.731 102 N CB 0.098 38.590 38.487 0.009 0.000 2.741 102 N HN 0.381 nan 8.380 nan 0.000 0.555 103 S N -1.743 114.018 115.700 0.102 0.000 2.562 103 S HA 0.152 4.622 4.470 -0.000 0.000 0.221 103 S C 0.611 175.363 174.600 0.254 0.000 0.975 103 S CA 0.638 58.937 58.200 0.165 0.000 0.918 103 S CB -0.235 63.012 63.200 0.078 0.000 0.772 103 S HN 0.508 nan 8.310 nan 0.000 0.531 104 E N 0.139 120.392 120.200 0.088 0.000 2.399 104 E HA 0.468 4.818 4.350 -0.000 0.000 0.205 104 E C 0.089 176.370 176.600 -0.532 0.000 0.906 104 E CA 0.256 56.621 56.400 -0.058 0.000 0.998 104 E CB 0.666 30.321 29.700 -0.075 0.000 1.002 104 E HN 0.621 nan 8.360 nan 0.000 0.501 105 M N 0.276 119.494 119.600 -0.637 0.000 2.414 105 M HA 0.403 4.883 4.480 -0.000 0.000 0.287 105 M C -1.895 174.072 176.300 -0.555 0.000 1.181 105 M CA -0.705 54.097 55.300 -0.830 0.000 0.933 105 M CB 1.707 34.067 32.600 -0.401 0.000 1.732 105 M HN -0.158 nan 8.290 nan 0.000 0.486 106 V N 1.275 120.857 119.914 -0.555 0.000 3.113 106 V HA 1.048 5.168 4.120 -0.000 0.000 0.316 106 V C -0.250 175.787 176.094 -0.094 0.000 1.125 106 V CA -0.788 61.419 62.300 -0.156 0.000 1.026 106 V CB 1.347 33.202 31.823 0.054 0.000 1.080 106 V HN 1.001 nan 8.190 nan 0.000 0.444 107 A N 1.047 123.854 122.820 -0.021 0.000 2.312 107 A HA 0.895 5.215 4.320 -0.000 0.000 0.328 107 A C -0.271 177.316 177.584 0.005 0.000 1.158 107 A CA -0.389 51.644 52.037 -0.006 0.000 0.821 107 A CB 1.388 20.379 19.000 -0.015 0.000 1.170 107 A HN 1.924 nan 8.150 nan 0.000 0.490 108 V N -0.140 119.741 119.914 -0.055 0.000 2.815 108 V HA 0.675 4.795 4.120 -0.000 0.000 0.314 108 V C 0.882 176.928 176.094 -0.081 0.000 1.064 108 V CA 0.177 62.393 62.300 -0.141 0.000 0.952 108 V CB 0.998 32.524 31.823 -0.495 0.000 1.020 108 V HN 1.177 nan 8.190 nan 0.000 0.439 109 T N -0.876 113.653 114.554 -0.042 0.000 3.072 109 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 109 T C 0.485 175.246 174.700 0.101 0.000 1.127 109 T CA 1.018 63.129 62.100 0.017 0.000 1.107 109 T CB -0.475 68.399 68.868 0.010 0.000 0.910 109 T HN 0.847 nan 8.240 nan 0.000 0.513 110 Y N 2.217 122.480 120.300 -0.061 0.000 2.404 110 Y HA 0.383 4.933 4.550 -0.000 0.000 0.344 110 Y C 1.153 177.093 175.900 0.067 0.000 0.970 110 Y CA -2.234 55.877 58.100 0.019 0.000 1.180 110 Y CB 0.765 39.269 38.460 0.073 0.000 1.138 110 Y HN 0.073 nan 8.280 nan 0.000 0.510 111 E N 3.203 123.329 120.200 -0.124 0.000 2.118 111 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 111 E C 1.329 177.675 176.600 -0.425 0.000 0.992 111 E CA 1.254 57.533 56.400 -0.201 0.000 0.804 111 E CB 0.020 29.660 29.700 -0.099 0.000 0.741 111 E HN 0.984 nan 8.360 nan 0.000 0.458 112 G N -0.355 107.808 108.800 -1.062 0.000 3.262 112 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.228 112 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.228 112 G C 0.854 175.332 174.900 -0.704 0.000 1.197 112 G CA -0.447 44.098 45.100 -0.924 0.000 0.819 112 G HN 0.161 nan 8.290 nan 0.000 0.531 113 F N 2.502 122.077 119.950 -0.625 0.000 2.134 113 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 113 F C 2.923 178.693 175.800 -0.050 0.000 1.097 113 F CA 2.090 60.029 58.000 -0.101 0.000 1.264 113 F CB -0.267 38.732 39.000 -0.003 0.000 1.001 113 F HN 0.251 nan 8.300 nan 0.000 0.479 114 T N -3.627 110.928 114.554 0.001 0.000 2.812 114 T HA -0.137 4.213 4.350 -0.000 0.000 0.264 114 T C 1.950 176.605 174.700 -0.075 0.000 1.042 114 T CA 1.652 63.727 62.100 -0.042 0.000 1.140 114 T CB -1.118 67.753 68.868 0.005 0.000 0.870 114 T HN 0.211 nan 8.240 nan 0.000 0.445 115 T N 2.265 116.774 114.554 -0.074 0.000 2.622 115 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 115 T C 1.733 176.406 174.700 -0.045 0.000 1.047 115 T CA 1.756 63.824 62.100 -0.054 0.000 1.159 115 T CB -0.750 68.087 68.868 -0.052 0.000 0.863 115 T HN 0.372 nan 8.240 nan 0.000 0.422 116 D N 0.401 120.782 120.400 -0.032 0.000 2.097 116 D HA 0.022 4.662 4.640 -0.000 0.000 0.195 116 D C 0.773 177.036 176.300 -0.062 0.000 0.989 116 D CA 0.460 54.465 54.000 0.008 0.000 0.827 116 D CB -0.455 40.425 40.800 0.134 0.000 0.966 116 D HN 0.114 nan 8.370 nan 0.000 0.456 117 L N 0.085 121.214 121.223 -0.157 0.000 2.476 117 L HA 0.247 4.587 4.340 -0.000 0.000 0.255 117 L C 0.305 177.108 176.870 -0.111 0.000 1.218 117 L CA 0.221 54.945 54.840 -0.195 0.000 0.819 117 L CB 0.925 42.758 42.059 -0.376 0.000 1.119 117 L HN -0.182 nan 8.230 nan 0.000 0.485 118 S N -0.813 114.833 115.700 -0.090 0.000 2.588 118 S HA 0.496 4.966 4.470 -0.000 0.000 0.275 118 S C -1.044 173.535 174.600 -0.035 0.000 1.130 118 S CA -0.772 57.397 58.200 -0.051 0.000 0.855 118 S CB 1.885 65.065 63.200 -0.034 0.000 1.116 118 S HN 0.249 nan 8.310 nan 0.000 0.472 119 V N 2.353 122.256 119.914 -0.017 0.000 2.509 119 V HA 0.364 4.484 4.120 -0.000 0.000 0.297 119 V C 1.473 177.567 176.094 0.000 0.000 1.014 119 V CA 1.868 64.166 62.300 -0.002 0.000 1.127 119 V CB -0.226 31.599 31.823 0.004 0.000 0.925 119 V HN 1.386 nan 8.190 nan 0.000 0.480 120 G N 3.877 112.681 108.800 0.008 0.000 2.238 120 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 120 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 120 G C 0.150 175.054 174.900 0.006 0.000 0.996 120 G CA 0.078 45.184 45.100 0.010 0.000 0.632 120 G HN 0.655 nan 8.290 nan 0.000 0.503 121 N N 1.099 119.796 118.700 -0.006 0.000 2.508 121 N HA 0.442 5.182 4.740 -0.000 0.000 0.264 121 N C -0.116 175.393 175.510 -0.001 0.000 1.216 121 N CA 0.662 53.702 53.050 -0.016 0.000 0.943 121 N CB 0.539 38.995 38.487 -0.050 0.000 1.113 121 N HN 0.146 nan 8.380 nan 0.000 0.447 122 T N 1.387 115.943 114.554 0.004 0.000 2.845 122 T HA 0.301 4.651 4.350 -0.000 0.000 0.288 122 T C -0.187 174.521 174.700 0.012 0.000 0.980 122 T CA -0.500 61.613 62.100 0.022 0.000 1.071 122 T CB 1.033 69.917 68.868 0.026 0.000 0.941 122 T HN 0.035 nan 8.240 nan 0.000 0.487 123 V N 5.114 125.052 119.914 0.039 0.000 2.417 123 V HA 0.438 4.558 4.120 -0.000 0.000 0.291 123 V C -0.216 175.917 176.094 0.066 0.000 1.024 123 V CA -0.840 61.477 62.300 0.029 0.000 0.861 123 V CB 1.343 33.169 31.823 0.006 0.000 0.985 123 V HN 0.702 nan 8.190 nan 0.000 0.436 124 L N 5.566 126.818 121.223 0.049 0.000 2.296 124 L HA 0.676 5.016 4.340 -0.000 0.000 0.286 124 L C -0.577 176.327 176.870 0.057 0.000 1.023 124 L CA -0.711 54.161 54.840 0.054 0.000 0.812 124 L CB 1.787 43.867 42.059 0.037 0.000 1.223 124 L HN 0.336 nan 8.230 nan 0.000 0.421 125 V N 1.415 121.374 119.914 0.075 0.000 2.581 125 V HA 0.277 4.397 4.120 -0.000 0.000 0.303 125 V C -0.177 175.942 176.094 0.042 0.000 1.041 125 V CA -0.485 61.863 62.300 0.080 0.000 0.907 125 V CB 1.642 33.556 31.823 0.150 0.000 0.994 125 V HN 0.858 nan 8.190 nan 0.000 0.442 126 D N 3.613 124.031 120.400 0.030 0.000 3.082 126 D HA -0.176 4.464 4.640 -0.000 0.000 0.234 126 D C 0.370 176.676 176.300 0.010 0.000 1.159 126 D CA 1.051 55.059 54.000 0.015 0.000 0.875 126 D CB -0.844 39.963 40.800 0.011 0.000 0.946 126 D HN 0.910 nan 8.370 nan 0.000 0.411 127 D N 0.290 120.694 120.400 0.006 0.000 2.751 127 D HA -0.193 4.447 4.640 -0.000 0.000 0.233 127 D C 1.177 177.483 176.300 0.010 0.000 1.149 127 D CA 1.902 55.906 54.000 0.006 0.000 0.682 127 D CB -1.444 39.359 40.800 0.005 0.000 1.068 127 D HN 1.107 nan 8.370 nan 0.000 0.429 128 G N -0.689 108.120 108.800 0.015 0.000 2.153 128 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.252 128 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.252 128 G C 1.003 175.911 174.900 0.013 0.000 0.994 128 G CA 0.696 45.806 45.100 0.017 0.000 0.698 128 G HN 0.460 nan 8.290 nan 0.000 0.521 129 L N -0.085 121.143 121.223 0.009 0.000 1.971 129 L HA 0.191 4.531 4.340 -0.000 0.000 0.215 129 L C 1.508 178.378 176.870 0.000 0.000 1.072 129 L CA 2.199 57.041 54.840 0.002 0.000 0.758 129 L CB -0.080 41.978 42.059 -0.002 0.000 0.889 129 L HN 0.466 nan 8.230 nan 0.000 0.433 130 I N -0.864 119.708 120.570 0.004 0.000 2.509 130 I HA 0.494 4.664 4.170 -0.000 0.000 0.293 130 I C 0.225 176.360 176.117 0.031 0.000 1.020 130 I CA -0.457 60.843 61.300 0.000 0.000 1.088 130 I CB 1.516 39.495 38.000 -0.034 0.000 1.267 130 I HN 0.089 nan 8.210 nan 0.000 0.430 131 G N 5.757 114.577 108.800 0.033 0.000 2.454 131 G HA2 0.885 4.845 3.960 -0.000 0.000 0.329 131 G HA3 0.885 4.845 3.960 -0.000 0.000 0.329 131 G C -0.932 174.013 174.900 0.076 0.000 1.177 131 G CA -0.635 44.499 45.100 0.055 0.000 0.951 131 G HN 0.492 nan 8.290 nan 0.000 0.485 132 M N 0.242 119.907 119.600 0.110 0.000 2.520 132 M HA 0.363 4.843 4.480 -0.000 0.000 0.280 132 M C -1.133 175.242 176.300 0.126 0.000 1.232 132 M CA -0.654 54.731 55.300 0.142 0.000 0.892 132 M CB 3.266 36.020 32.600 0.257 0.000 1.728 132 M HN 0.521 nan 8.290 nan 0.000 0.475 133 E N 1.655 121.923 120.200 0.113 0.000 2.171 133 E HA 0.487 4.837 4.350 -0.000 0.000 0.271 133 E C -1.333 175.326 176.600 0.098 0.000 0.916 133 E CA -0.669 55.782 56.400 0.085 0.000 0.774 133 E CB 1.997 31.732 29.700 0.059 0.000 1.128 133 E HN 0.537 nan 8.360 nan 0.000 0.403 134 V N 4.176 124.136 119.914 0.076 0.000 2.540 134 V HA -0.029 4.091 4.120 -0.000 0.000 0.297 134 V C 1.407 177.534 176.094 0.056 0.000 1.024 134 V CA 1.053 63.396 62.300 0.072 0.000 1.105 134 V CB 0.772 32.607 31.823 0.021 0.000 0.938 134 V HN 0.911 nan 8.190 nan 0.000 0.482 135 T N 0.843 115.436 114.554 0.065 0.000 2.971 135 T HA 0.614 4.964 4.350 -0.000 0.000 0.252 135 T C 0.346 175.068 174.700 0.037 0.000 1.022 135 T CA 0.446 62.575 62.100 0.047 0.000 0.980 135 T CB 0.593 69.492 68.868 0.051 0.000 1.044 135 T HN 1.262 nan 8.240 nan 0.000 0.501 136 A N 0.695 123.540 122.820 0.041 0.000 2.572 136 A HA 0.611 4.931 4.320 -0.000 0.000 0.303 136 A C -1.629 175.976 177.584 0.035 0.000 1.059 136 A CA -0.904 51.151 52.037 0.030 0.000 0.788 136 A CB 0.527 19.542 19.000 0.026 0.000 1.282 136 A HN 0.370 nan 8.150 nan 0.000 0.397 137 I N 1.920 122.503 120.570 0.022 0.000 2.354 137 I HA 0.437 4.607 4.170 -0.000 0.000 0.286 137 I C -0.299 175.829 176.117 0.018 0.000 1.007 137 I CA 0.033 61.346 61.300 0.023 0.000 1.167 137 I CB 1.597 39.599 38.000 0.002 0.000 1.320 137 I HN 0.668 nan 8.210 nan 0.000 0.458 138 E N 4.673 124.888 120.200 0.025 0.000 2.260 138 E HA 0.546 4.896 4.350 -0.000 0.000 0.266 138 E C 0.382 176.992 176.600 0.017 0.000 0.887 138 E CA -0.497 55.912 56.400 0.016 0.000 0.777 138 E CB 2.157 31.865 29.700 0.013 0.000 1.205 138 E HN 0.775 nan 8.360 nan 0.000 0.414 139 G N 4.114 112.920 108.800 0.011 0.000 2.591 139 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.298 139 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.298 139 G C 0.402 175.311 174.900 0.016 0.000 1.195 139 G CA 0.533 45.639 45.100 0.009 0.000 0.989 139 G HN 0.715 nan 8.290 nan 0.000 0.551 140 N N 1.027 119.739 118.700 0.020 0.000 2.279 140 N HA 0.327 5.067 4.740 -0.000 0.000 0.226 140 N C 0.062 175.609 175.510 0.061 0.000 1.126 140 N CA 0.379 53.448 53.050 0.032 0.000 0.846 140 N CB 0.741 39.239 38.487 0.017 0.000 1.050 140 N HN 0.480 nan 8.380 nan 0.000 0.502 141 K N -0.113 120.324 120.400 0.062 0.000 2.270 141 K HA 0.487 4.807 4.320 -0.000 0.000 0.255 141 K C -1.109 175.563 176.600 0.120 0.000 0.936 141 K CA -0.657 55.679 56.287 0.082 0.000 0.809 141 K CB 2.641 35.162 32.500 0.036 0.000 1.131 141 K HN -0.141 nan 8.250 nan 0.000 0.427 142 V N 5.189 125.229 119.914 0.210 0.000 2.350 142 V HA 0.421 4.541 4.120 -0.000 0.000 0.285 142 V C -0.505 175.733 176.094 0.239 0.000 1.014 142 V CA -0.775 61.660 62.300 0.225 0.000 0.831 142 V CB 0.826 32.831 31.823 0.303 0.000 1.000 142 V HN 0.598 nan 8.190 nan 0.000 0.433 143 I N 4.940 125.594 120.570 0.139 0.000 2.331 143 I HA 0.498 4.668 4.170 -0.000 0.000 0.292 143 I C 0.077 176.277 176.117 0.139 0.000 0.998 143 I CA 0.243 61.605 61.300 0.104 0.000 1.267 143 I CB 1.025 39.055 38.000 0.051 0.000 1.386 143 I HN 0.531 nan 8.210 nan 0.000 0.476 144 C N 4.583 123.985 119.300 0.171 0.000 2.848 144 C HA 0.567 5.027 4.460 -0.000 0.000 0.317 144 C C -0.139 174.948 174.990 0.162 0.000 1.260 144 C CA -1.099 58.042 59.018 0.205 0.000 1.656 144 C CB 2.000 29.955 27.740 0.357 0.000 2.174 144 C HN 0.690 nan 8.230 nan 0.000 0.479 145 K N 1.012 121.493 120.400 0.136 0.000 2.244 145 K HA 0.645 4.965 4.320 -0.000 0.000 0.260 145 K C -1.088 175.575 176.600 0.105 0.000 0.951 145 K CA -0.275 56.076 56.287 0.106 0.000 0.826 145 K CB 1.317 33.861 32.500 0.073 0.000 1.108 145 K HN 0.557 nan 8.250 nan 0.000 0.433 146 V N 6.309 126.274 119.914 0.085 0.000 2.555 146 V HA 0.042 4.162 4.120 -0.000 0.000 0.286 146 V C 1.308 177.425 176.094 0.037 0.000 1.044 146 V CA -0.035 62.296 62.300 0.052 0.000 1.026 146 V CB 1.053 32.877 31.823 0.002 0.000 0.981 146 V HN 0.810 nan 8.190 nan 0.000 0.480 147 L N 4.222 125.467 121.223 0.036 0.000 2.529 147 L HA 0.261 4.601 4.340 -0.000 0.000 0.223 147 L C 0.689 177.568 176.870 0.015 0.000 1.113 147 L CA 0.344 55.201 54.840 0.029 0.000 0.861 147 L CB -0.223 41.857 42.059 0.035 0.000 1.012 147 L HN 0.925 nan 8.230 nan 0.000 0.461 148 N N -1.530 117.173 118.700 0.005 0.000 2.935 148 N HA 0.088 4.828 4.740 -0.000 0.000 0.248 148 N C -1.497 174.001 175.510 -0.019 0.000 1.276 148 N CA -0.664 52.384 53.050 -0.004 0.000 0.906 148 N CB 0.676 39.163 38.487 -0.000 0.000 1.564 148 N HN -0.216 nan 8.380 nan 0.000 0.500 149 N N -0.332 118.357 118.700 -0.018 0.000 2.492 149 N HA 0.508 5.248 4.740 -0.000 0.000 0.260 149 N C 0.333 175.823 175.510 -0.034 0.000 1.215 149 N CA 0.562 53.595 53.050 -0.028 0.000 0.923 149 N CB 1.010 39.486 38.487 -0.019 0.000 1.092 149 N HN 0.795 nan 8.380 nan 0.000 0.448 150 G N 0.372 109.142 108.800 -0.049 0.000 2.547 150 G HA2 0.262 4.222 3.960 -0.000 0.000 0.291 150 G HA3 0.262 4.222 3.960 -0.000 0.000 0.291 150 G C -1.916 172.946 174.900 -0.063 0.000 1.471 150 G CA -0.681 44.390 45.100 -0.048 0.000 0.798 150 G HN 0.349 nan 8.290 nan 0.000 0.504 151 D N 0.039 120.409 120.400 -0.049 0.000 2.280 151 D HA 0.466 5.106 4.640 -0.000 0.000 0.236 151 D C -0.133 176.135 176.300 -0.054 0.000 1.082 151 D CA -0.266 53.704 54.000 -0.050 0.000 0.834 151 D CB 2.067 42.849 40.800 -0.030 0.000 1.100 151 D HN 0.323 nan 8.370 nan 0.000 0.486 152 L N 3.055 124.234 121.223 -0.073 0.000 2.278 152 L HA 0.570 4.910 4.340 -0.000 0.000 0.287 152 L C 0.480 177.338 176.870 -0.020 0.000 1.072 152 L CA 0.099 54.903 54.840 -0.059 0.000 0.819 152 L CB 0.577 42.571 42.059 -0.110 0.000 1.176 152 L HN 0.376 nan 8.230 nan 0.000 0.435 153 G N 3.923 112.720 108.800 -0.006 0.000 2.535 153 G HA2 0.356 4.316 3.960 -0.000 0.000 0.303 153 G HA3 0.356 4.316 3.960 -0.000 0.000 0.303 153 G C -0.621 174.289 174.900 0.016 0.000 1.237 153 G CA -0.662 44.441 45.100 0.004 0.000 0.986 153 G HN 0.684 nan 8.290 nan 0.000 0.494 154 E N 0.084 120.293 120.200 0.015 0.000 2.392 154 E HA 0.028 4.378 4.350 -0.000 0.000 0.259 154 E C 0.393 177.003 176.600 0.017 0.000 1.108 154 E CA -0.233 56.178 56.400 0.018 0.000 0.916 154 E CB 0.565 30.272 29.700 0.012 0.000 0.989 154 E HN 0.684 nan 8.360 nan 0.000 0.432 155 N N 1.768 120.478 118.700 0.017 0.000 2.696 155 N HA -0.169 4.571 4.740 -0.000 0.000 0.256 155 N C -1.156 174.358 175.510 0.006 0.000 1.031 155 N CA 0.338 53.392 53.050 0.008 0.000 0.730 155 N CB -0.249 38.239 38.487 0.002 0.000 0.894 155 N HN 0.234 nan 8.380 nan 0.000 0.544 156 K N 0.457 120.866 120.400 0.015 0.000 2.166 156 K HA 0.511 4.831 4.320 -0.000 0.000 0.245 156 K C 0.691 177.290 176.600 -0.002 0.000 0.967 156 K CA -0.292 56.002 56.287 0.012 0.000 0.863 156 K CB 1.373 33.891 32.500 0.030 0.000 1.107 156 K HN 0.331 nan 8.250 nan 0.000 0.436 157 G N 0.056 108.848 108.800 -0.013 0.000 2.476 157 G HA2 0.455 4.415 3.960 -0.000 0.000 0.269 157 G HA3 0.455 4.415 3.960 -0.000 0.000 0.269 157 G C -0.799 174.085 174.900 -0.026 0.000 1.195 157 G CA -0.407 44.670 45.100 -0.038 0.000 0.843 157 G HN 0.203 nan 8.290 nan 0.000 0.545 158 V N 2.335 122.221 119.914 -0.047 0.000 2.540 158 V HA 0.384 4.504 4.120 -0.000 0.000 0.302 158 V C -0.462 175.621 176.094 -0.018 0.000 1.035 158 V CA -1.112 61.176 62.300 -0.020 0.000 0.873 158 V CB 1.763 33.564 31.823 -0.036 0.000 0.992 158 V HN 0.733 nan 8.190 nan 0.000 0.428 159 N N 4.017 122.722 118.700 0.008 0.000 2.342 159 N HA 0.482 5.222 4.740 -0.000 0.000 0.293 159 N C -1.411 174.122 175.510 0.038 0.000 1.026 159 N CA -0.619 52.443 53.050 0.020 0.000 0.857 159 N CB 2.597 41.098 38.487 0.023 0.000 1.256 159 N HN 0.325 nan 8.380 nan 0.000 0.484 160 L N 4.028 125.281 121.223 0.051 0.000 2.603 160 L HA 0.337 4.677 4.340 -0.000 0.000 0.242 160 L C -2.135 174.755 176.870 0.033 0.000 1.169 160 L CA -2.189 52.667 54.840 0.028 0.000 1.029 160 L CB 0.085 42.154 42.059 0.016 0.000 1.361 160 L HN 0.268 nan 8.230 nan 0.000 0.439 161 P HA 0.142 nan 4.420 nan 0.000 0.261 161 P C 1.046 178.360 177.300 0.023 0.000 1.183 161 P CA 0.910 64.030 63.100 0.033 0.000 0.761 161 P CB 0.927 32.644 31.700 0.029 0.000 0.785 162 G N 1.841 110.656 108.800 0.025 0.000 2.241 162 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 162 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 162 G C 0.029 174.935 174.900 0.010 0.000 0.998 162 G CA -0.017 45.092 45.100 0.015 0.000 0.621 162 G HN 0.541 nan 8.290 nan 0.000 0.519 163 V N 1.999 121.922 119.914 0.014 0.000 2.546 163 V HA 0.556 4.676 4.120 -0.000 0.000 0.284 163 V C 0.860 176.966 176.094 0.019 0.000 1.050 163 V CA 0.064 62.369 62.300 0.010 0.000 0.981 163 V CB 1.680 33.502 31.823 -0.002 0.000 0.990 163 V HN 0.351 nan 8.190 nan 0.000 0.474 164 S N 5.572 121.278 115.700 0.010 0.000 2.481 164 S HA 0.490 4.960 4.470 -0.000 0.000 0.276 164 S C -0.213 174.413 174.600 0.044 0.000 1.247 164 S CA -0.158 58.047 58.200 0.007 0.000 1.053 164 S CB 0.026 63.226 63.200 0.001 0.000 0.925 164 S HN 0.476 nan 8.310 nan 0.000 0.491 165 I N 2.457 123.060 120.570 0.054 0.000 2.362 165 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 165 I C 0.727 176.902 176.117 0.098 0.000 0.994 165 I CA -0.543 60.820 61.300 0.105 0.000 1.158 165 I CB 1.549 39.617 38.000 0.114 0.000 1.315 165 I HN 0.710 nan 8.210 nan 0.000 0.451 166 A N 7.344 130.278 122.820 0.189 0.000 2.359 166 A HA 0.318 4.638 4.320 -0.000 0.000 0.240 166 A C 0.706 178.401 177.584 0.185 0.000 1.306 166 A CA -0.190 51.946 52.037 0.164 0.000 0.898 166 A CB -0.572 18.530 19.000 0.170 0.000 0.956 166 A HN 0.658 nan 8.150 nan 0.000 0.497 167 L N 1.368 122.654 121.223 0.104 0.000 2.516 167 L HA 0.093 4.433 4.340 -0.000 0.000 0.288 167 L C -1.419 175.501 176.870 0.084 0.000 1.246 167 L CA -1.097 53.776 54.840 0.056 0.000 0.844 167 L CB 0.316 42.344 42.059 -0.051 0.000 1.106 167 L HN 0.276 nan 8.230 nan 0.000 0.509 168 P HA 0.046 nan 4.420 nan 0.000 0.274 168 P C -0.171 177.156 177.300 0.045 0.000 1.256 168 P CA -0.328 62.804 63.100 0.053 0.000 0.795 168 P CB 0.783 32.509 31.700 0.044 0.000 1.038 169 A N 1.474 124.307 122.820 0.022 0.000 1.902 169 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 169 A C 1.177 178.769 177.584 0.013 0.000 1.181 169 A CA 1.294 53.339 52.037 0.014 0.000 0.623 169 A CB -0.803 18.195 19.000 -0.003 0.000 0.818 169 A HN 0.510 nan 8.150 nan 0.000 0.443 170 L N -1.081 120.134 121.223 -0.014 0.000 2.385 170 L HA 0.633 4.973 4.340 -0.000 0.000 0.273 170 L C 0.325 177.176 176.870 -0.032 0.000 0.990 170 L CA -0.824 53.992 54.840 -0.040 0.000 0.821 170 L CB 1.879 43.867 42.059 -0.119 0.000 1.279 170 L HN 0.224 nan 8.230 nan 0.000 0.412 171 A N 1.604 124.410 122.820 -0.022 0.000 2.429 171 A HA 0.171 4.491 4.320 -0.000 0.000 0.242 171 A C 1.098 178.664 177.584 -0.030 0.000 1.088 171 A CA -0.148 51.879 52.037 -0.017 0.000 0.784 171 A CB 0.318 19.309 19.000 -0.015 0.000 1.038 171 A HN 0.828 nan 8.150 nan 0.000 0.501 172 E N 0.815 121.007 120.200 -0.013 0.000 2.049 172 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 172 E C 1.805 178.404 176.600 -0.002 0.000 1.007 172 E CA 1.786 58.180 56.400 -0.009 0.000 0.809 172 E CB -0.317 29.388 29.700 0.009 0.000 0.749 172 E HN 0.720 nan 8.360 nan 0.000 0.450 173 K N 0.427 120.833 120.400 0.009 0.000 2.103 173 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 173 K C 1.742 178.358 176.600 0.027 0.000 1.048 173 K CA 1.416 57.721 56.287 0.030 0.000 0.930 173 K CB -0.064 32.449 32.500 0.022 0.000 0.716 173 K HN 0.057 nan 8.250 nan 0.000 0.444 174 D N 0.702 121.097 120.400 -0.009 0.000 2.133 174 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 174 D C 1.660 177.913 176.300 -0.079 0.000 0.997 174 D CA 1.371 55.347 54.000 -0.040 0.000 0.840 174 D CB -0.034 40.736 40.800 -0.051 0.000 0.947 174 D HN 0.252 nan 8.370 nan 0.000 0.452 175 K N 0.336 120.657 120.400 -0.133 0.000 2.097 175 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 175 K C 2.147 178.776 176.600 0.049 0.000 1.050 175 K CA 0.769 56.918 56.287 -0.229 0.000 0.938 175 K CB -0.126 32.181 32.500 -0.323 0.000 0.718 175 K HN 0.238 nan 8.250 nan 0.000 0.442 176 Q N 1.256 121.089 119.800 0.055 0.000 2.172 176 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 176 Q C 0.835 176.917 176.000 0.136 0.000 0.964 176 Q CA 1.434 57.306 55.803 0.113 0.000 0.855 176 Q CB 0.139 28.972 28.738 0.158 0.000 0.918 176 Q HN 0.211 nan 8.270 nan 0.000 0.444 177 D N 0.915 121.380 120.400 0.108 0.000 2.183 177 D HA -0.059 4.581 4.640 -0.000 0.000 0.203 177 D C 2.060 178.260 176.300 -0.165 0.000 0.969 177 D CA 0.681 54.659 54.000 -0.036 0.000 0.842 177 D CB 0.003 40.672 40.800 -0.218 0.000 0.957 177 D HN 0.294 nan 8.370 nan 0.000 0.484 178 L N 0.442 121.621 121.223 -0.074 0.000 2.109 178 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 178 L C 2.402 179.204 176.870 -0.113 0.000 1.086 178 L CA 0.600 55.412 54.840 -0.046 0.000 0.760 178 L CB -0.212 41.927 42.059 0.133 0.000 0.910 178 L HN 0.018 nan 8.230 nan 0.000 0.437 179 I N -0.844 119.628 120.570 -0.164 0.000 2.252 179 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 179 I C 2.506 178.507 176.117 -0.193 0.000 1.102 179 I CA 1.238 62.349 61.300 -0.316 0.000 1.385 179 I CB -0.348 37.409 38.000 -0.405 0.000 1.064 179 I HN 0.132 nan 8.210 nan 0.000 0.414 180 F N 2.143 121.883 119.950 -0.349 0.000 2.126 180 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 180 F C 2.315 177.964 175.800 -0.250 0.000 1.096 180 F CA 1.734 59.495 58.000 -0.398 0.000 1.255 180 F CB -0.782 37.792 39.000 -0.710 0.000 0.997 180 F HN 0.002 nan 8.300 nan 0.000 0.479 181 G N -0.369 108.324 108.800 -0.179 0.000 2.440 181 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 181 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 181 G C 1.707 176.473 174.900 -0.224 0.000 1.154 181 G CA 1.196 46.169 45.100 -0.211 0.000 0.767 181 G HN 0.538 nan 8.290 nan 0.000 0.552 182 C N 0.285 119.474 119.300 -0.186 0.000 2.432 182 C HA 0.012 4.472 4.460 -0.000 0.000 0.277 182 C C 2.723 177.610 174.990 -0.171 0.000 1.249 182 C CA 0.994 59.925 59.018 -0.145 0.000 1.725 182 C CB -1.014 26.669 27.740 -0.094 0.000 2.028 182 C HN 0.588 nan 8.230 nan 0.000 0.477 183 E N 0.233 120.304 120.200 -0.215 0.000 2.086 183 E HA -0.257 4.093 4.350 -0.000 0.000 0.200 183 E C 2.194 178.641 176.600 -0.254 0.000 1.012 183 E CA 1.280 57.550 56.400 -0.216 0.000 0.812 183 E CB -0.179 29.369 29.700 -0.253 0.000 0.743 183 E HN 0.598 nan 8.360 nan 0.000 0.453 184 Q N -0.933 118.629 119.800 -0.397 0.000 2.432 184 Q HA 0.029 4.369 4.340 -0.000 0.000 0.205 184 Q C 0.996 176.866 176.000 -0.216 0.000 0.945 184 Q CA 0.850 56.429 55.803 -0.373 0.000 0.924 184 Q CB 0.847 29.212 28.738 -0.622 0.000 1.016 184 Q HN 0.432 nan 8.270 nan 0.000 0.503 185 G N 1.612 110.302 108.800 -0.184 0.000 2.246 185 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.273 185 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.273 185 G C 0.422 175.256 174.900 -0.110 0.000 1.055 185 G CA 0.357 45.384 45.100 -0.121 0.000 0.851 185 G HN 0.359 nan 8.290 nan 0.000 0.500 186 V N -3.010 116.833 119.914 -0.119 0.000 3.178 186 V HA 0.336 4.456 4.120 -0.000 0.000 0.306 186 V C 1.212 177.242 176.094 -0.107 0.000 1.107 186 V CA 0.870 63.121 62.300 -0.081 0.000 1.195 186 V CB 0.908 32.709 31.823 -0.037 0.000 0.993 186 V HN 0.183 nan 8.190 nan 0.000 0.493 187 D N 1.123 121.445 120.400 -0.130 0.000 2.201 187 D HA 0.169 4.809 4.640 -0.000 0.000 0.209 187 D C 0.240 176.195 176.300 -0.574 0.000 0.961 187 D CA 1.366 55.163 54.000 -0.337 0.000 0.861 187 D CB 0.155 40.750 40.800 -0.342 0.000 0.997 187 D HN 0.579 nan 8.370 nan 0.000 0.486 188 F N -0.085 119.871 119.950 0.010 0.000 2.579 188 F HA 0.452 4.979 4.527 -0.000 0.000 0.324 188 F C -0.034 175.787 175.800 0.035 0.000 1.058 188 F CA -1.052 56.976 58.000 0.046 0.000 0.944 188 F CB 2.122 41.155 39.000 0.054 0.000 1.245 188 F HN -0.445 nan 8.300 nan 0.000 0.477 189 V N 1.946 122.007 119.914 0.246 0.000 2.443 189 V HA 0.664 4.784 4.120 -0.000 0.000 0.293 189 V C -0.582 175.599 176.094 0.145 0.000 1.021 189 V CA -0.945 61.440 62.300 0.142 0.000 0.848 189 V CB 1.481 33.351 31.823 0.078 0.000 0.998 189 V HN 0.884 nan 8.190 nan 0.000 0.424 190 A N 4.482 127.372 122.820 0.116 0.000 2.269 190 A HA 0.828 5.148 4.320 -0.000 0.000 0.302 190 A C 0.370 177.994 177.584 0.067 0.000 1.266 190 A CA -0.048 52.040 52.037 0.085 0.000 0.894 190 A CB 0.574 19.615 19.000 0.068 0.000 1.147 190 A HN 1.251 nan 8.150 nan 0.000 0.537 191 A N 3.144 126.000 122.820 0.060 0.000 2.274 191 A HA 0.644 4.964 4.320 -0.000 0.000 0.309 191 A C 0.529 178.151 177.584 0.064 0.000 1.226 191 A CA -0.366 51.702 52.037 0.052 0.000 0.853 191 A CB 0.307 19.331 19.000 0.041 0.000 1.146 191 A HN 0.809 nan 8.150 nan 0.000 0.518 192 S N 1.002 116.749 115.700 0.077 0.000 2.601 192 S HA 0.481 4.951 4.470 -0.000 0.000 0.271 192 S C 0.020 174.738 174.600 0.196 0.000 1.305 192 S CA -0.116 58.153 58.200 0.115 0.000 1.022 192 S CB 0.029 63.285 63.200 0.093 0.000 0.940 192 S HN 1.209 nan 8.310 nan 0.000 0.525 193 F N 0.841 120.791 119.950 -0.001 0.000 3.027 193 F HA -0.150 4.377 4.527 0.000 0.000 0.276 193 F C -0.659 175.137 175.800 -0.005 0.000 0.967 193 F CA -0.267 57.729 58.000 -0.008 0.000 0.929 193 F CB -1.183 37.802 39.000 -0.025 0.000 0.873 193 F HN 0.377 nan 8.300 nan 0.000 0.787 194 I N 1.972 122.509 120.570 -0.055 0.000 2.337 194 I HA 0.105 4.275 4.170 -0.000 0.000 0.291 194 I C 1.338 177.347 176.117 -0.181 0.000 1.046 194 I CA 0.219 61.460 61.300 -0.097 0.000 1.324 194 I CB 1.250 39.232 38.000 -0.030 0.000 1.409 194 I HN 0.259 nan 8.210 nan 0.000 0.494 195 R N 4.833 125.198 120.500 -0.225 0.000 2.221 195 R HA 0.179 4.519 4.340 -0.000 0.000 0.195 195 R C -0.092 176.130 176.300 -0.130 0.000 0.956 195 R CA 0.484 56.442 56.100 -0.237 0.000 1.064 195 R CB 0.474 30.582 30.300 -0.320 0.000 1.049 195 R HN 0.601 nan 8.270 nan 0.000 0.534 196 K N -1.650 118.688 120.400 -0.103 0.000 2.555 196 K HA 0.330 4.650 4.320 -0.000 0.000 0.279 196 K C -0.266 176.296 176.600 -0.064 0.000 0.986 196 K CA -0.902 55.342 56.287 -0.072 0.000 0.880 196 K CB 1.478 33.942 32.500 -0.060 0.000 1.474 196 K HN -0.251 nan 8.250 nan 0.000 0.433 197 R N 0.760 121.225 120.500 -0.058 0.000 2.103 197 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 197 R C 1.938 178.213 176.300 -0.042 0.000 1.142 197 R CA 2.756 58.822 56.100 -0.056 0.000 0.960 197 R CB -0.399 29.870 30.300 -0.052 0.000 0.858 197 R HN 0.826 nan 8.270 nan 0.000 0.439 198 S N 0.597 116.277 115.700 -0.034 0.000 2.383 198 S HA -0.169 4.301 4.470 -0.000 0.000 0.229 198 S C 1.374 175.962 174.600 -0.019 0.000 1.030 198 S CA 1.476 59.662 58.200 -0.023 0.000 1.002 198 S CB -0.370 62.820 63.200 -0.017 0.000 0.829 198 S HN 0.311 nan 8.310 nan 0.000 0.467 199 D N 2.021 122.404 120.400 -0.027 0.000 2.106 199 D HA -0.099 4.541 4.640 -0.000 0.000 0.191 199 D C 2.248 178.538 176.300 -0.017 0.000 0.997 199 D CA 1.610 55.596 54.000 -0.023 0.000 0.834 199 D CB -0.848 39.928 40.800 -0.039 0.000 0.956 199 D HN 0.403 nan 8.370 nan 0.000 0.448 200 V N 1.723 121.622 119.914 -0.026 0.000 2.332 200 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 200 V C 2.521 178.609 176.094 -0.010 0.000 1.055 200 V CA 1.069 63.356 62.300 -0.021 0.000 1.038 200 V CB -0.405 31.394 31.823 -0.039 0.000 0.651 200 V HN 0.156 nan 8.190 nan 0.000 0.450 201 I N 0.001 120.563 120.570 -0.013 0.000 2.226 201 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 201 I C 2.568 178.692 176.117 0.012 0.000 1.100 201 I CA 1.410 62.707 61.300 -0.005 0.000 1.374 201 I CB -1.270 36.725 38.000 -0.010 0.000 1.057 201 I HN 0.466 nan 8.210 nan 0.000 0.413 202 E N 0.889 121.097 120.200 0.014 0.000 2.033 202 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 202 E C 2.358 178.993 176.600 0.058 0.000 1.011 202 E CA 1.565 57.982 56.400 0.029 0.000 0.815 202 E CB -0.161 29.547 29.700 0.013 0.000 0.755 202 E HN 0.435 nan 8.360 nan 0.000 0.451 203 I N 0.445 121.041 120.570 0.044 0.000 2.151 203 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 203 I C 2.681 178.854 176.117 0.093 0.000 1.080 203 I CA 1.090 62.431 61.300 0.069 0.000 1.339 203 I CB -0.264 37.759 38.000 0.038 0.000 1.039 203 I HN 0.018 nan 8.210 nan 0.000 0.409 204 R N 1.231 121.763 120.500 0.053 0.000 2.096 204 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 204 R C 2.040 178.370 176.300 0.050 0.000 1.127 204 R CA 1.548 57.672 56.100 0.039 0.000 0.968 204 R CB -0.260 30.047 30.300 0.012 0.000 0.861 204 R HN 0.396 nan 8.270 nan 0.000 0.440 205 E N -1.262 118.975 120.200 0.063 0.000 2.047 205 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 205 E C 1.833 178.494 176.600 0.103 0.000 0.987 205 E CA 1.181 57.620 56.400 0.064 0.000 0.799 205 E CB -0.290 29.447 29.700 0.062 0.000 0.752 205 E HN 0.509 nan 8.360 nan 0.000 0.449 206 H N 0.930 120.031 119.070 0.052 0.000 2.290 206 H HA -0.133 4.423 4.556 -0.000 0.000 0.298 206 H C 2.247 177.672 175.328 0.162 0.000 1.087 206 H CA 1.440 57.550 56.048 0.104 0.000 1.291 206 H CB -0.003 29.795 29.762 0.060 0.000 1.369 206 H HN 0.114 nan 8.280 nan 0.000 0.492 207 L N 0.641 121.900 121.223 0.060 0.000 2.046 207 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 207 L C 2.889 179.760 176.870 0.002 0.000 1.077 207 L CA 1.110 55.955 54.840 0.008 0.000 0.747 207 L CB -0.481 41.595 42.059 0.028 0.000 0.896 207 L HN 0.212 nan 8.230 nan 0.000 0.432 208 K N 0.830 121.232 120.400 0.004 0.000 2.103 208 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 208 K C 2.050 178.615 176.600 -0.058 0.000 1.048 208 K CA 1.550 57.825 56.287 -0.020 0.000 0.930 208 K CB -0.082 32.410 32.500 -0.013 0.000 0.716 208 K HN 0.290 nan 8.250 nan 0.000 0.444 209 A N 0.247 123.017 122.820 -0.083 0.000 2.024 209 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 209 A C 0.848 178.179 177.584 -0.421 0.000 1.164 209 A CA 1.503 53.400 52.037 -0.233 0.000 0.643 209 A CB -0.465 18.380 19.000 -0.259 0.000 0.806 209 A HN 0.475 nan 8.150 nan 0.000 0.451 210 H N -2.276 116.701 119.070 -0.156 0.000 2.475 210 H HA 0.419 4.975 4.556 -0.000 0.000 0.276 210 H C 1.155 176.415 175.328 -0.113 0.000 1.126 210 H CA 0.270 56.230 56.048 -0.147 0.000 1.023 210 H CB 0.332 29.969 29.762 -0.207 0.000 1.669 210 H HN 0.524 nan 8.280 nan 0.000 0.573 211 G N 0.399 109.180 108.800 -0.030 0.000 2.136 211 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.242 211 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.242 211 G C 0.987 175.868 174.900 -0.031 0.000 0.989 211 G CA 0.258 45.336 45.100 -0.035 0.000 0.682 211 G HN 0.639 nan 8.290 nan 0.000 0.522 212 G N 0.164 108.951 108.800 -0.023 0.000 3.820 212 G HA2 0.483 4.443 3.960 -0.000 0.000 0.293 212 G HA3 0.483 4.443 3.960 -0.000 0.000 0.293 212 G C 0.990 175.879 174.900 -0.018 0.000 1.152 212 G CA 0.796 45.879 45.100 -0.028 0.000 0.921 212 G HN 0.687 nan 8.290 nan 0.000 0.544 213 E N 0.069 120.258 120.200 -0.019 0.000 2.418 213 E HA -0.053 4.297 4.350 -0.000 0.000 0.197 213 E C 0.643 177.245 176.600 0.002 0.000 1.026 213 E CA 0.305 56.699 56.400 -0.009 0.000 0.862 213 E CB -0.040 29.651 29.700 -0.016 0.000 0.799 213 E HN 0.295 nan 8.360 nan 0.000 0.518 214 N N 0.880 119.575 118.700 -0.008 0.000 2.236 214 N HA 0.184 4.924 4.740 -0.000 0.000 0.196 214 N C 0.257 175.768 175.510 0.001 0.000 1.114 214 N CA 0.025 53.075 53.050 -0.001 0.000 0.859 214 N CB 0.801 39.264 38.487 -0.039 0.000 0.982 214 N HN 0.235 nan 8.380 nan 0.000 0.493 215 I N 1.858 122.428 120.570 -0.000 0.000 2.416 215 I HA 0.029 4.199 4.170 -0.000 0.000 0.288 215 I C 0.111 176.293 176.117 0.108 0.000 1.051 215 I CA -0.349 60.938 61.300 -0.020 0.000 1.375 215 I CB 0.361 38.344 38.000 -0.028 0.000 1.407 215 I HN -0.128 nan 8.210 nan 0.000 0.516 216 H N 6.334 125.323 119.070 -0.136 0.000 2.646 216 H HA 0.384 4.940 4.556 -0.000 0.000 0.325 216 H C -0.172 175.235 175.328 0.132 0.000 1.075 216 H CA -0.345 55.708 56.048 0.007 0.000 1.421 216 H CB 0.724 30.516 29.762 0.049 0.000 1.461 216 H HN 0.389 nan 8.280 nan 0.000 0.525 217 I N 5.063 125.714 120.570 0.135 0.000 2.301 217 I HA 0.068 4.238 4.170 -0.000 0.000 0.292 217 I C -0.145 176.035 176.117 0.104 0.000 1.046 217 I CA -0.324 61.041 61.300 0.109 0.000 1.282 217 I CB 0.517 38.542 38.000 0.042 0.000 1.409 217 I HN 0.311 nan 8.210 nan 0.000 0.484 218 I N 5.568 126.217 120.570 0.133 0.000 2.297 218 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 218 I C 0.438 176.588 176.117 0.055 0.000 1.033 218 I CA 0.000 61.349 61.300 0.082 0.000 1.253 218 I CB 0.737 38.773 38.000 0.058 0.000 1.396 218 I HN 0.439 nan 8.210 nan 0.000 0.476 219 S N 6.730 122.451 115.700 0.035 0.000 2.465 219 S HA 0.271 4.741 4.470 -0.000 0.000 0.279 219 S C 0.265 174.897 174.600 0.054 0.000 1.201 219 S CA -0.595 57.623 58.200 0.031 0.000 1.053 219 S CB 0.527 63.725 63.200 -0.003 0.000 0.953 219 S HN 0.373 nan 8.310 nan 0.000 0.488 220 K N 3.198 123.633 120.400 0.059 0.000 2.276 220 K HA 0.338 4.658 4.320 -0.000 0.000 0.285 220 K C -0.542 176.105 176.600 0.078 0.000 1.062 220 K CA -0.266 56.064 56.287 0.072 0.000 0.918 220 K CB 0.564 33.111 32.500 0.078 0.000 1.055 220 K HN 0.436 nan 8.250 nan 0.000 0.477 221 I N 3.830 124.454 120.570 0.089 0.000 2.307 221 I HA 0.101 4.271 4.170 -0.000 0.000 0.289 221 I C 0.542 176.704 176.117 0.076 0.000 1.021 221 I CA 0.155 61.507 61.300 0.087 0.000 1.224 221 I CB 1.034 39.118 38.000 0.139 0.000 1.376 221 I HN 0.787 nan 8.210 nan 0.000 0.470 222 E N 4.845 125.096 120.200 0.085 0.000 2.641 222 E HA 0.123 4.473 4.350 -0.000 0.000 0.224 222 E C -0.089 176.590 176.600 0.130 0.000 0.951 222 E CA -0.140 56.337 56.400 0.128 0.000 1.102 222 E CB 0.825 30.664 29.700 0.232 0.000 1.091 222 E HN 0.830 nan 8.360 nan 0.000 0.507 223 N N -0.982 117.762 118.700 0.073 0.000 3.020 223 N HA 0.015 4.755 4.740 -0.000 0.000 0.248 223 N C 0.389 175.909 175.510 0.016 0.000 1.480 223 N CA -0.540 52.547 53.050 0.062 0.000 0.874 223 N CB 1.223 39.777 38.487 0.112 0.000 1.433 223 N HN -0.276 nan 8.380 nan 0.000 0.530 224 Q N 0.448 120.259 119.800 0.019 0.000 2.112 224 Q HA -0.217 4.123 4.340 -0.000 0.000 0.206 224 Q C 1.533 177.529 176.000 -0.006 0.000 0.987 224 Q CA 2.240 58.049 55.803 0.010 0.000 0.858 224 Q CB -0.233 28.513 28.738 0.014 0.000 0.905 224 Q HN 0.739 nan 8.270 nan 0.000 0.420 225 E N -1.465 118.714 120.200 -0.035 0.000 2.031 225 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 225 E C 1.838 178.408 176.600 -0.050 0.000 0.994 225 E CA 1.065 57.434 56.400 -0.052 0.000 0.800 225 E CB -0.545 29.097 29.700 -0.096 0.000 0.752 225 E HN 0.549 nan 8.360 nan 0.000 0.447 226 G N 1.563 110.315 108.800 -0.080 0.000 2.476 226 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 226 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 226 G C 1.501 176.436 174.900 0.059 0.000 1.164 226 G CA 0.931 46.010 45.100 -0.036 0.000 0.768 226 G HN 0.257 nan 8.290 nan 0.000 0.560 227 L N 1.327 122.584 121.223 0.057 0.000 2.042 227 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 227 L C 2.425 179.350 176.870 0.092 0.000 1.076 227 L CA 1.980 56.868 54.840 0.080 0.000 0.749 227 L CB -1.198 40.878 42.059 0.028 0.000 0.893 227 L HN 0.351 nan 8.230 nan 0.000 0.432 228 N N -0.576 118.154 118.700 0.049 0.000 2.094 228 N HA -0.190 4.550 4.740 -0.000 0.000 0.191 228 N C 0.464 176.009 175.510 0.057 0.000 1.023 228 N CA 1.336 54.411 53.050 0.042 0.000 0.857 228 N CB -0.099 38.397 38.487 0.015 0.000 1.013 228 N HN 0.394 nan 8.380 nan 0.000 0.426 229 N N -0.032 118.699 118.700 0.051 0.000 2.273 229 N HA 0.028 4.768 4.740 -0.000 0.000 0.231 229 N C 0.385 175.910 175.510 0.026 0.000 1.134 229 N CA -0.167 52.897 53.050 0.023 0.000 0.856 229 N CB 0.019 38.495 38.487 -0.018 0.000 1.068 229 N HN 0.218 nan 8.380 nan 0.000 0.510 230 F N 1.710 121.647 119.950 -0.021 0.000 2.202 230 F HA -0.150 4.377 4.527 -0.000 0.000 0.301 230 F C 1.522 177.314 175.800 -0.013 0.000 1.082 230 F CA 1.471 59.461 58.000 -0.017 0.000 1.313 230 F CB 0.333 39.328 39.000 -0.008 0.000 1.024 230 F HN -0.054 nan 8.300 nan 0.000 0.495 231 D N 0.360 120.717 120.400 -0.071 0.000 2.091 231 D HA -0.195 4.445 4.640 -0.000 0.000 0.199 231 D C 2.210 178.396 176.300 -0.190 0.000 0.980 231 D CA 1.748 55.678 54.000 -0.117 0.000 0.831 231 D CB -0.566 40.247 40.800 0.022 0.000 0.987 231 D HN 0.660 nan 8.370 nan 0.000 0.460 232 E N 0.689 120.815 120.200 -0.123 0.000 2.204 232 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 232 E C 2.209 178.716 176.600 -0.155 0.000 0.989 232 E CA 0.657 56.990 56.400 -0.112 0.000 0.824 232 E CB -0.383 29.277 29.700 -0.067 0.000 0.756 232 E HN 0.267 nan 8.360 nan 0.000 0.477 233 I N 0.794 121.237 120.570 -0.211 0.000 2.252 233 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 233 I C 2.514 178.451 176.117 -0.300 0.000 1.102 233 I CA 0.661 61.824 61.300 -0.228 0.000 1.385 233 I CB -0.156 37.714 38.000 -0.216 0.000 1.064 233 I HN 0.197 nan 8.210 nan 0.000 0.414 234 L N 0.684 121.601 121.223 -0.511 0.000 2.141 234 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 234 L C 2.391 179.117 176.870 -0.240 0.000 1.094 234 L CA 1.793 56.359 54.840 -0.457 0.000 0.763 234 L CB -0.737 40.906 42.059 -0.693 0.000 0.908 234 L HN 0.180 nan 8.230 nan 0.000 0.437 235 E N 0.464 120.541 120.200 -0.205 0.000 2.077 235 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 235 E C 1.929 178.464 176.600 -0.107 0.000 0.989 235 E CA 1.469 57.794 56.400 -0.125 0.000 0.800 235 E CB -0.087 29.554 29.700 -0.099 0.000 0.746 235 E HN 0.600 nan 8.360 nan 0.000 0.452 236 A N 0.272 123.024 122.820 -0.113 0.000 2.169 236 A HA 0.114 4.434 4.320 -0.000 0.000 0.212 236 A C 1.300 178.832 177.584 -0.087 0.000 1.153 236 A CA 0.196 52.181 52.037 -0.087 0.000 0.756 236 A CB 0.140 19.094 19.000 -0.075 0.000 0.813 236 A HN 0.133 nan 8.150 nan 0.000 0.471 237 S N -0.208 115.429 115.700 -0.104 0.000 2.722 237 S HA 0.314 4.784 4.470 -0.000 0.000 0.292 237 S C -0.058 174.482 174.600 -0.100 0.000 1.135 237 S CA -0.572 57.575 58.200 -0.088 0.000 1.003 237 S CB 1.012 64.164 63.200 -0.081 0.000 1.067 237 S HN 0.392 nan 8.310 nan 0.000 0.546 238 D N 0.515 120.857 120.400 -0.097 0.000 2.339 238 D HA 0.311 4.951 4.640 -0.000 0.000 0.217 238 D C 0.733 177.024 176.300 -0.016 0.000 1.050 238 D CA 0.345 54.262 54.000 -0.138 0.000 0.856 238 D CB 0.579 41.167 40.800 -0.353 0.000 0.922 238 D HN 0.657 nan 8.370 nan 0.000 0.518 239 G N 0.240 109.039 108.800 -0.002 0.000 2.327 239 G HA2 0.289 4.249 3.960 -0.000 0.000 0.291 239 G HA3 0.289 4.249 3.960 -0.000 0.000 0.291 239 G C -1.968 172.950 174.900 0.030 0.000 1.290 239 G CA -0.756 44.358 45.100 0.024 0.000 0.857 239 G HN -0.039 nan 8.290 nan 0.000 0.520 240 I N 0.213 120.813 120.570 0.049 0.000 2.802 240 I HA 0.575 4.745 4.170 -0.000 0.000 0.298 240 I C -0.492 175.659 176.117 0.056 0.000 1.176 240 I CA -0.682 60.671 61.300 0.089 0.000 1.025 240 I CB 2.053 40.179 38.000 0.210 0.000 1.243 240 I HN 0.734 nan 8.210 nan 0.000 0.424 241 M N 5.475 125.111 119.600 0.059 0.000 2.134 241 M HA 0.446 4.926 4.480 -0.000 0.000 0.310 241 M C -1.479 174.849 176.300 0.048 0.000 0.966 241 M CA -0.679 54.642 55.300 0.036 0.000 0.922 241 M CB 1.482 34.099 32.600 0.027 0.000 1.537 241 M HN 0.286 nan 8.290 nan 0.000 0.424 242 V N 5.021 124.954 119.914 0.031 0.000 2.370 242 V HA 0.281 4.401 4.120 -0.000 0.000 0.257 242 V C 0.569 176.673 176.094 0.016 0.000 1.064 242 V CA -0.300 62.011 62.300 0.018 0.000 0.975 242 V CB 0.353 32.170 31.823 -0.010 0.000 1.067 242 V HN 0.872 nan 8.190 nan 0.000 0.485 243 A N 5.517 128.354 122.820 0.029 0.000 2.923 243 A HA 0.405 4.725 4.320 -0.000 0.000 0.306 243 A C 1.411 179.008 177.584 0.021 0.000 1.542 243 A CA -0.466 51.590 52.037 0.030 0.000 1.225 243 A CB -0.232 18.797 19.000 0.050 0.000 1.147 243 A HN 0.855 nan 8.150 nan 0.000 0.542 244 R N 1.455 121.959 120.500 0.006 0.000 2.096 244 R HA -0.155 4.185 4.340 -0.000 0.000 0.240 244 R C 2.334 178.636 176.300 0.002 0.000 1.139 244 R CA 2.172 58.269 56.100 -0.005 0.000 0.952 244 R CB -0.362 29.928 30.300 -0.017 0.000 0.854 244 R HN 0.679 nan 8.270 nan 0.000 0.436 245 G N 0.564 109.368 108.800 0.008 0.000 2.418 245 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 245 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 245 G C 0.680 175.591 174.900 0.018 0.000 1.158 245 G CA 1.334 46.441 45.100 0.010 0.000 0.771 245 G HN 0.316 nan 8.290 nan 0.000 0.545 246 D N 0.299 120.716 120.400 0.028 0.000 2.144 246 D HA -0.047 4.593 4.640 -0.000 0.000 0.199 246 D C 2.440 178.768 176.300 0.047 0.000 0.984 246 D CA 0.431 54.457 54.000 0.043 0.000 0.834 246 D CB -0.126 40.714 40.800 0.065 0.000 0.955 246 D HN 0.290 nan 8.370 nan 0.000 0.465 247 L N 0.334 121.579 121.223 0.037 0.000 2.141 247 L HA -0.001 4.339 4.340 -0.000 0.000 0.209 247 L C 2.450 179.332 176.870 0.021 0.000 1.094 247 L CA 1.092 55.950 54.840 0.030 0.000 0.763 247 L CB -0.445 41.622 42.059 0.014 0.000 0.908 247 L HN 0.156 nan 8.230 nan 0.000 0.437 248 G N -1.100 107.708 108.800 0.014 0.000 2.598 248 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.215 248 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.215 248 G C 1.210 176.119 174.900 0.015 0.000 1.131 248 G CA 0.322 45.428 45.100 0.009 0.000 0.785 248 G HN 0.248 nan 8.290 nan 0.000 0.539 249 V N -0.086 119.841 119.914 0.022 0.000 3.483 249 V HA 0.206 4.326 4.120 -0.000 0.000 0.301 249 V C 1.424 177.537 176.094 0.033 0.000 1.389 249 V CA 0.362 62.676 62.300 0.024 0.000 1.101 249 V CB 0.289 32.125 31.823 0.022 0.000 0.971 249 V HN 0.240 nan 8.190 nan 0.000 0.434 250 E N 0.292 120.514 120.200 0.037 0.000 2.441 250 E HA 0.335 4.685 4.350 -0.000 0.000 0.207 250 E C 0.585 177.205 176.600 0.035 0.000 0.803 250 E CA 0.303 56.730 56.400 0.045 0.000 1.240 250 E CB 1.443 31.181 29.700 0.064 0.000 1.233 250 E HN 0.649 nan 8.360 nan 0.000 0.590 251 I N -0.543 120.045 120.570 0.030 0.000 2.797 251 I HA 0.554 4.724 4.170 -0.000 0.000 0.307 251 I C -2.633 173.499 176.117 0.025 0.000 1.033 251 I CA -2.787 58.529 61.300 0.026 0.000 1.071 251 I CB 1.652 39.668 38.000 0.026 0.000 1.255 251 I HN -0.317 nan 8.210 nan 0.000 0.445 252 P HA -0.025 nan 4.420 nan 0.000 0.261 252 P C 1.181 178.497 177.300 0.027 0.000 1.173 252 P CA -0.265 62.852 63.100 0.027 0.000 0.760 252 P CB 0.587 32.306 31.700 0.032 0.000 0.783 253 V N 2.687 122.613 119.914 0.020 0.000 2.278 253 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 253 V C 1.942 178.043 176.094 0.013 0.000 1.062 253 V CA 2.202 64.509 62.300 0.010 0.000 1.038 253 V CB -1.512 30.314 31.823 0.006 0.000 0.646 253 V HN 0.654 nan 8.190 nan 0.000 0.447 254 E N 0.443 120.665 120.200 0.036 0.000 2.463 254 E HA -0.242 4.108 4.350 -0.000 0.000 0.201 254 E C 1.642 178.321 176.600 0.132 0.000 1.045 254 E CA 1.450 57.892 56.400 0.070 0.000 0.872 254 E CB -0.282 29.470 29.700 0.087 0.000 0.797 254 E HN 0.699 nan 8.360 nan 0.000 0.538 255 E N 0.610 120.870 120.200 0.101 0.000 2.276 255 E HA 0.033 4.383 4.350 -0.000 0.000 0.193 255 E C 2.281 178.917 176.600 0.060 0.000 0.983 255 E CA 0.435 56.923 56.400 0.146 0.000 0.861 255 E CB 0.106 29.863 29.700 0.095 0.000 0.817 255 E HN 0.162 nan 8.360 nan 0.000 0.485 256 V N 2.028 121.933 119.914 -0.014 0.000 2.407 256 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 256 V C 2.344 178.361 176.094 -0.129 0.000 1.055 256 V CA 1.612 63.880 62.300 -0.052 0.000 1.049 256 V CB -0.759 31.037 31.823 -0.046 0.000 0.662 256 V HN 0.230 nan 8.190 nan 0.000 0.455 257 I N -1.528 118.886 120.570 -0.260 0.000 2.226 257 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 257 I C 2.223 178.051 176.117 -0.481 0.000 1.100 257 I CA 1.846 62.892 61.300 -0.424 0.000 1.374 257 I CB -0.818 36.779 38.000 -0.672 0.000 1.057 257 I HN 0.140 nan 8.210 nan 0.000 0.413 258 F N 1.602 121.530 119.950 -0.038 0.000 2.325 258 F HA 0.098 4.625 4.527 -0.000 0.000 0.299 258 F C 2.642 178.400 175.800 -0.071 0.000 1.090 258 F CA 0.644 58.615 58.000 -0.047 0.000 1.392 258 F CB -1.059 37.918 39.000 -0.038 0.000 1.053 258 F HN 0.028 nan 8.300 nan 0.000 0.521 259 A N -0.167 122.669 122.820 0.026 0.000 1.883 259 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 259 A C 2.253 179.770 177.584 -0.113 0.000 1.186 259 A CA 1.935 53.941 52.037 -0.052 0.000 0.624 259 A CB -0.957 18.016 19.000 -0.045 0.000 0.822 259 A HN 0.438 nan 8.150 nan 0.000 0.444 260 Q N -0.264 119.475 119.800 -0.102 0.000 2.020 260 Q HA -0.214 4.125 4.340 -0.000 0.000 0.202 260 Q C 2.023 177.968 176.000 -0.090 0.000 0.982 260 Q CA 1.998 57.741 55.803 -0.100 0.000 0.838 260 Q CB -0.138 28.541 28.738 -0.098 0.000 0.899 260 Q HN 0.693 nan 8.270 nan 0.000 0.423 261 K N 0.007 120.362 120.400 -0.075 0.000 2.057 261 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 261 K C 2.198 178.785 176.600 -0.022 0.000 1.050 261 K CA 1.266 57.535 56.287 -0.031 0.000 0.935 261 K CB -0.241 32.261 32.500 0.004 0.000 0.715 261 K HN 0.324 nan 8.250 nan 0.000 0.439 262 M N 0.793 120.373 119.600 -0.033 0.000 2.080 262 M HA -0.186 4.294 4.480 -0.000 0.000 0.260 262 M C 1.969 178.161 176.300 -0.180 0.000 1.068 262 M CA 1.837 57.090 55.300 -0.078 0.000 1.109 262 M CB -0.151 32.395 32.600 -0.090 0.000 1.342 262 M HN 0.209 nan 8.290 nan 0.000 0.405 263 M N -0.604 118.808 119.600 -0.313 0.000 2.236 263 M HA -0.123 4.357 4.480 -0.000 0.000 0.266 263 M C 2.089 178.323 176.300 -0.110 0.000 1.070 263 M CA 1.148 56.153 55.300 -0.491 0.000 1.137 263 M CB -0.372 31.838 32.600 -0.650 0.000 1.378 263 M HN 0.246 nan 8.290 nan 0.000 0.426 264 I N 0.190 120.726 120.570 -0.056 0.000 2.286 264 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 264 I C 2.634 178.784 176.117 0.054 0.000 1.115 264 I CA 1.317 62.630 61.300 0.021 0.000 1.392 264 I CB -0.380 37.634 38.000 0.023 0.000 1.065 264 I HN 0.396 nan 8.210 nan 0.000 0.418 265 E N 1.481 121.702 120.200 0.035 0.000 2.047 265 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 265 E C 2.076 178.721 176.600 0.075 0.000 0.987 265 E CA 1.288 57.722 56.400 0.058 0.000 0.799 265 E CB 0.114 29.838 29.700 0.039 0.000 0.752 265 E HN 0.449 nan 8.360 nan 0.000 0.449 266 K N -0.134 120.322 120.400 0.092 0.000 2.217 266 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 266 K C 2.325 179.023 176.600 0.163 0.000 1.051 266 K CA 1.015 57.396 56.287 0.156 0.000 0.952 266 K CB -0.077 32.594 32.500 0.285 0.000 0.736 266 K HN 0.202 nan 8.250 nan 0.000 0.453 267 C N 1.017 120.422 119.300 0.176 0.000 2.432 267 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 267 C C 2.500 177.519 174.990 0.048 0.000 1.249 267 C CA 0.445 59.536 59.018 0.121 0.000 1.725 267 C CB -0.643 27.172 27.740 0.126 0.000 2.028 267 C HN 0.406 nan 8.230 nan 0.000 0.477 268 I N 0.524 121.120 120.570 0.043 0.000 2.127 268 I HA -0.258 3.912 4.170 -0.000 0.000 0.241 268 I C 2.829 178.930 176.117 -0.026 0.000 1.075 268 I CA 1.633 62.931 61.300 -0.004 0.000 1.334 268 I CB -0.563 37.484 38.000 0.078 0.000 1.040 268 I HN 0.335 nan 8.210 nan 0.000 0.405 269 R N 0.717 121.225 120.500 0.015 0.000 2.091 269 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 269 R C 2.185 178.484 176.300 -0.001 0.000 1.136 269 R CA 1.626 57.730 56.100 0.007 0.000 0.959 269 R CB -0.542 29.781 30.300 0.039 0.000 0.856 269 R HN 0.388 nan 8.270 nan 0.000 0.437 270 A N 0.805 123.633 122.820 0.013 0.000 2.239 270 A HA -0.024 4.296 4.320 -0.000 0.000 0.209 270 A C 0.400 177.976 177.584 -0.012 0.000 1.171 270 A CA 0.129 52.167 52.037 0.003 0.000 0.768 270 A CB -0.132 18.872 19.000 0.007 0.000 0.790 270 A HN 0.307 nan 8.150 nan 0.000 0.478 271 R N -1.458 119.023 120.500 -0.031 0.000 3.267 271 R HA -0.144 4.196 4.340 -0.000 0.000 0.254 271 R C -0.975 175.314 176.300 -0.019 0.000 0.993 271 R CA 1.238 57.311 56.100 -0.045 0.000 0.670 271 R CB -1.889 28.390 30.300 -0.035 0.000 1.125 271 R HN 0.603 nan 8.270 nan 0.000 0.434 272 K N -0.143 120.250 120.400 -0.011 0.000 2.468 272 K HA 0.373 4.693 4.320 -0.000 0.000 0.252 272 K C -0.108 176.501 176.600 0.014 0.000 0.932 272 K CA -0.787 55.507 56.287 0.010 0.000 0.794 272 K CB 2.306 34.808 32.500 0.004 0.000 1.241 272 K HN 0.071 nan 8.250 nan 0.000 0.428 273 V N 0.510 120.442 119.914 0.030 0.000 2.694 273 V HA 0.222 4.342 4.120 -0.000 0.000 0.306 273 V C -0.080 176.013 176.094 -0.002 0.000 1.054 273 V CA -0.430 61.870 62.300 -0.000 0.000 1.161 273 V CB 1.041 32.852 31.823 -0.020 0.000 0.916 273 V HN 0.491 nan 8.190 nan 0.000 0.490 274 V N 6.490 126.399 119.914 -0.009 0.000 2.540 274 V HA 0.621 4.741 4.120 -0.000 0.000 0.302 274 V C -0.269 175.814 176.094 -0.018 0.000 1.035 274 V CA -0.744 61.559 62.300 0.006 0.000 0.873 274 V CB 1.672 33.517 31.823 0.037 0.000 0.992 274 V HN 0.897 nan 8.190 nan 0.000 0.428 275 I N 5.522 126.078 120.570 -0.023 0.000 2.362 275 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 275 I C 0.123 176.235 176.117 -0.009 0.000 0.994 275 I CA -0.340 60.941 61.300 -0.031 0.000 1.158 275 I CB 1.931 39.898 38.000 -0.055 0.000 1.315 275 I HN 0.485 nan 8.210 nan 0.000 0.451 276 T N 5.343 119.893 114.554 -0.007 0.000 2.771 276 T HA 0.477 4.827 4.350 -0.000 0.000 0.291 276 T C 0.625 175.324 174.700 -0.002 0.000 0.954 276 T CA -0.152 61.946 62.100 -0.003 0.000 1.045 276 T CB 1.721 70.587 68.868 -0.004 0.000 0.917 276 T HN 0.816 nan 8.240 nan 0.000 0.484 277 A N 3.500 126.322 122.820 0.003 0.000 2.068 277 A HA 0.406 4.726 4.320 -0.000 0.000 0.206 277 A C 1.335 178.926 177.584 0.012 0.000 1.822 277 A CA 0.072 52.114 52.037 0.009 0.000 0.899 277 A CB -0.478 18.532 19.000 0.015 0.000 1.251 277 A HN 0.719 nan 8.150 nan 0.000 0.599 278 T N -3.257 111.305 114.554 0.013 0.000 2.847 278 T HA 0.477 4.827 4.350 -0.000 0.000 0.279 278 T C 0.419 175.125 174.700 0.009 0.000 0.984 278 T CA 0.181 62.290 62.100 0.015 0.000 0.988 278 T CB 0.469 69.348 68.868 0.018 0.000 1.040 278 T HN 0.624 nan 8.240 nan 0.000 0.528 279 M N 0.574 120.180 119.600 0.011 0.000 2.212 279 M HA -0.186 4.294 4.480 -0.000 0.000 0.193 279 M C 0.292 176.593 176.300 0.002 0.000 0.493 279 M CA 0.084 55.388 55.300 0.006 0.000 0.427 279 M CB -1.183 31.418 32.600 0.002 0.000 1.120 279 M HN 0.647 nan 8.290 nan 0.000 0.929 280 M N -0.495 119.109 119.600 0.006 0.000 2.508 280 M HA 0.246 4.726 4.480 -0.000 0.000 0.238 280 M C 1.254 177.556 176.300 0.003 0.000 1.210 280 M CA 1.504 56.806 55.300 0.003 0.000 1.231 280 M CB -0.146 32.458 32.600 0.007 0.000 1.201 280 M HN 0.522 nan 8.290 nan 0.000 0.491 281 L N 0.520 121.748 121.223 0.008 0.000 3.168 281 L HA 0.183 4.523 4.340 -0.000 0.000 0.277 281 L C 0.406 177.284 176.870 0.014 0.000 1.308 281 L CA -0.418 54.427 54.840 0.008 0.000 0.976 281 L CB 0.202 42.268 42.059 0.010 0.000 1.383 281 L HN 0.164 nan 8.230 nan 0.000 0.572 282 D N 0.371 120.779 120.400 0.013 0.000 2.221 282 D HA -0.179 4.461 4.640 -0.000 0.000 0.204 282 D C 2.220 178.532 176.300 0.019 0.000 0.982 282 D CA 1.748 55.758 54.000 0.017 0.000 0.857 282 D CB 0.260 41.068 40.800 0.014 0.000 0.934 282 D HN 0.461 nan 8.370 nan 0.000 0.475 283 S N 0.291 115.998 115.700 0.012 0.000 2.419 283 S HA -0.138 4.332 4.470 -0.000 0.000 0.233 283 S C 1.906 176.517 174.600 0.019 0.000 1.016 283 S CA 0.606 58.812 58.200 0.009 0.000 0.974 283 S CB -0.374 62.823 63.200 -0.005 0.000 0.786 283 S HN 0.215 nan 8.310 nan 0.000 0.492 284 M N 0.772 120.386 119.600 0.022 0.000 2.686 284 M HA 0.183 4.663 4.480 -0.000 0.000 0.246 284 M C 1.493 177.866 176.300 0.122 0.000 1.096 284 M CA 0.573 55.901 55.300 0.047 0.000 1.076 284 M CB -0.598 32.022 32.600 0.033 0.000 1.504 284 M HN 0.367 nan 8.290 nan 0.000 0.524 285 I N 0.308 120.928 120.570 0.084 0.000 2.493 285 I HA -0.262 3.908 4.170 -0.000 0.000 0.254 285 I C 2.032 178.219 176.117 0.116 0.000 1.160 285 I CA 1.446 62.795 61.300 0.082 0.000 1.445 285 I CB -0.219 37.806 38.000 0.042 0.000 1.086 285 I HN 0.360 nan 8.210 nan 0.000 0.433 286 K N -0.269 120.205 120.400 0.123 0.000 2.387 286 K HA 0.161 4.481 4.320 -0.000 0.000 0.197 286 K C 0.208 176.943 176.600 0.225 0.000 1.127 286 K CA 0.114 56.491 56.287 0.150 0.000 0.950 286 K CB 0.484 33.030 32.500 0.076 0.000 1.017 286 K HN 0.256 nan 8.250 nan 0.000 0.519 287 N N 1.179 119.927 118.700 0.079 0.000 2.362 287 N HA 0.191 4.931 4.740 -0.000 0.000 0.299 287 N C -2.440 172.774 175.510 -0.493 0.000 1.170 287 N CA -1.573 51.383 53.050 -0.157 0.000 0.825 287 N CB 1.509 39.931 38.487 -0.108 0.000 1.299 287 N HN -0.193 nan 8.380 nan 0.000 0.502 288 P HA 0.086 nan 4.420 nan 0.000 0.255 288 P C -0.358 176.739 177.300 -0.339 0.000 1.248 288 P CA 0.589 63.168 63.100 -0.869 0.000 0.807 288 P CB 0.625 31.747 31.700 -0.962 0.000 1.150 289 R N 0.183 120.544 120.500 -0.232 0.000 2.750 289 R HA 0.608 4.948 4.340 -0.000 0.000 0.281 289 R C -3.017 173.232 176.300 -0.085 0.000 0.972 289 R CA -2.666 53.361 56.100 -0.122 0.000 0.912 289 R CB 0.087 30.328 30.300 -0.098 0.000 1.187 289 R HN -0.121 nan 8.270 nan 0.000 0.464 290 P HA 0.196 nan 4.420 nan 0.000 0.279 290 P C -0.301 176.980 177.300 -0.031 0.000 1.282 290 P CA -0.378 62.702 63.100 -0.034 0.000 0.788 290 P CB 0.399 32.086 31.700 -0.022 0.000 1.139 291 T N 0.688 115.228 114.554 -0.023 0.000 2.904 291 T HA 0.105 4.455 4.350 -0.000 0.000 0.290 291 T C 1.451 176.140 174.700 -0.019 0.000 1.018 291 T CA -0.429 61.658 62.100 -0.020 0.000 1.075 291 T CB 0.379 69.237 68.868 -0.016 0.000 0.986 291 T HN 0.346 nan 8.240 nan 0.000 0.523 292 R N 1.366 121.856 120.500 -0.018 0.000 2.113 292 R HA -0.210 4.130 4.340 -0.000 0.000 0.244 292 R C 2.232 178.523 176.300 -0.015 0.000 1.142 292 R CA 2.167 58.258 56.100 -0.016 0.000 0.953 292 R CB -0.936 29.355 30.300 -0.014 0.000 0.860 292 R HN 0.755 nan 8.270 nan 0.000 0.438 293 A N 0.756 123.568 122.820 -0.015 0.000 1.897 293 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 293 A C 2.023 179.598 177.584 -0.015 0.000 1.181 293 A CA 1.325 53.353 52.037 -0.015 0.000 0.620 293 A CB -0.320 18.671 19.000 -0.015 0.000 0.821 293 A HN 0.502 nan 8.150 nan 0.000 0.443 294 E N 0.012 120.204 120.200 -0.014 0.000 2.038 294 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 294 E C 2.321 178.914 176.600 -0.012 0.000 1.000 294 E CA 1.087 57.480 56.400 -0.012 0.000 0.803 294 E CB -0.353 29.341 29.700 -0.010 0.000 0.750 294 E HN 0.597 nan 8.360 nan 0.000 0.448 295 A N 1.282 124.095 122.820 -0.012 0.000 1.940 295 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 295 A C 2.408 179.985 177.584 -0.011 0.000 1.176 295 A CA 1.843 53.874 52.037 -0.011 0.000 0.631 295 A CB -1.091 17.902 19.000 -0.012 0.000 0.814 295 A HN 0.369 nan 8.150 nan 0.000 0.446 296 G N -0.352 108.439 108.800 -0.014 0.000 2.394 296 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 296 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 296 G C 1.299 176.187 174.900 -0.019 0.000 1.165 296 G CA 1.338 46.428 45.100 -0.016 0.000 0.784 296 G HN 0.579 nan 8.290 nan 0.000 0.535 297 D N 0.163 120.550 120.400 -0.021 0.000 2.117 297 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 297 D C 2.599 178.887 176.300 -0.020 0.000 0.987 297 D CA 1.084 55.069 54.000 -0.025 0.000 0.829 297 D CB -0.183 40.601 40.800 -0.025 0.000 0.961 297 D HN 0.146 nan 8.370 nan 0.000 0.460 298 V N 0.931 120.837 119.914 -0.013 0.000 2.287 298 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 298 V C 2.676 178.766 176.094 -0.006 0.000 1.053 298 V CA 1.899 64.194 62.300 -0.007 0.000 1.027 298 V CB -1.150 30.671 31.823 -0.003 0.000 0.646 298 V HN 0.363 nan 8.190 nan 0.000 0.447 299 A N 0.255 123.070 122.820 -0.007 0.000 1.908 299 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 299 A C 2.104 179.682 177.584 -0.010 0.000 1.181 299 A CA 2.159 54.193 52.037 -0.005 0.000 0.627 299 A CB -0.702 18.294 19.000 -0.007 0.000 0.818 299 A HN 0.582 nan 8.150 nan 0.000 0.445 300 N N 0.244 118.933 118.700 -0.018 0.000 2.142 300 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 300 N C 1.920 177.415 175.510 -0.025 0.000 1.023 300 N CA 1.489 54.523 53.050 -0.027 0.000 0.852 300 N CB -0.553 37.911 38.487 -0.038 0.000 0.998 300 N HN 0.458 nan 8.380 nan 0.000 0.424 301 A N 1.371 124.178 122.820 -0.020 0.000 1.908 301 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 301 A C 2.327 179.918 177.584 0.011 0.000 1.181 301 A CA 0.928 52.958 52.037 -0.011 0.000 0.627 301 A CB -0.650 18.343 19.000 -0.011 0.000 0.818 301 A HN 0.230 nan 8.150 nan 0.000 0.445 302 I N -0.455 120.124 120.570 0.017 0.000 2.179 302 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 302 I C 2.317 178.457 176.117 0.037 0.000 1.088 302 I CA 1.281 62.605 61.300 0.040 0.000 1.357 302 I CB -0.401 37.620 38.000 0.034 0.000 1.051 302 I HN 0.293 nan 8.210 nan 0.000 0.409 303 L N 0.234 121.458 121.223 0.002 0.000 2.191 303 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 303 L C 2.023 178.862 176.870 -0.052 0.000 1.103 303 L CA 0.975 55.796 54.840 -0.033 0.000 0.769 303 L CB -0.676 41.361 42.059 -0.036 0.000 0.908 303 L HN 0.239 nan 8.230 nan 0.000 0.438 304 D N 0.348 120.734 120.400 -0.023 0.000 2.182 304 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 304 D C 1.685 178.000 176.300 0.025 0.000 0.986 304 D CA 1.626 55.618 54.000 -0.014 0.000 0.847 304 D CB -0.042 40.754 40.800 -0.007 0.000 0.942 304 D HN 0.432 nan 8.370 nan 0.000 0.467 305 G N -0.318 108.538 108.800 0.093 0.000 2.151 305 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.140 305 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.140 305 G C 0.341 175.401 174.900 0.268 0.000 1.020 305 G CA 0.188 45.481 45.100 0.322 0.000 0.688 305 G HN 0.367 nan 8.290 nan 0.000 0.500 306 T N -0.963 113.668 114.554 0.129 0.000 2.908 306 T HA 0.324 4.674 4.350 -0.000 0.000 0.325 306 T C 0.978 175.707 174.700 0.047 0.000 1.092 306 T CA 0.928 63.068 62.100 0.066 0.000 1.125 306 T CB 1.352 70.239 68.868 0.032 0.000 1.016 306 T HN 0.099 nan 8.240 nan 0.000 0.550 307 D N 1.328 121.727 120.400 -0.002 0.000 2.103 307 D HA 0.292 4.932 4.640 -0.000 0.000 0.199 307 D C 0.839 177.131 176.300 -0.014 0.000 0.978 307 D CA 1.476 55.459 54.000 -0.027 0.000 0.829 307 D CB 0.061 40.832 40.800 -0.049 0.000 0.981 307 D HN 0.877 nan 8.370 nan 0.000 0.464 308 A N -0.038 122.770 122.820 -0.020 0.000 2.435 308 A HA 0.623 4.943 4.320 -0.000 0.000 0.304 308 A C -0.868 176.708 177.584 -0.013 0.000 1.064 308 A CA -0.785 51.239 52.037 -0.023 0.000 0.727 308 A CB 1.448 20.416 19.000 -0.054 0.000 1.284 308 A HN 0.041 nan 8.150 nan 0.000 0.415 309 V N -0.401 119.510 119.914 -0.005 0.000 2.667 309 V HA 0.805 4.925 4.120 -0.000 0.000 0.308 309 V C -0.108 175.986 176.094 -0.001 0.000 1.048 309 V CA -0.802 61.497 62.300 -0.001 0.000 0.928 309 V CB 1.558 33.384 31.823 0.005 0.000 1.004 309 V HN 0.993 nan 8.190 nan 0.000 0.444 310 M N 4.087 123.688 119.600 0.002 0.000 2.268 310 M HA 0.599 5.079 4.480 -0.000 0.000 0.344 310 M C -1.352 174.957 176.300 0.014 0.000 1.106 310 M CA -0.657 54.647 55.300 0.007 0.000 1.010 310 M CB 1.527 34.131 32.600 0.007 0.000 1.649 310 M HN 0.723 nan 8.290 nan 0.000 0.443 311 L N 3.120 124.355 121.223 0.020 0.000 2.334 311 L HA 0.473 4.813 4.340 -0.000 0.000 0.277 311 L C 0.117 177.007 176.870 0.032 0.000 1.075 311 L CA -0.332 54.523 54.840 0.025 0.000 0.804 311 L CB 1.688 43.764 42.059 0.027 0.000 1.174 311 L HN 0.826 nan 8.230 nan 0.000 0.438 312 S N 0.889 116.609 115.700 0.033 0.000 4.150 312 S HA 0.215 4.685 4.470 -0.000 0.000 0.193 312 S C 1.459 176.082 174.600 0.037 0.000 1.010 312 S CA 0.226 58.451 58.200 0.041 0.000 1.650 312 S CB -0.104 63.121 63.200 0.042 0.000 0.823 312 S HN 0.835 nan 8.310 nan 0.000 0.794 313 G N 2.275 111.095 108.800 0.034 0.000 2.501 313 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 313 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 313 G C 1.082 175.991 174.900 0.015 0.000 1.114 313 G CA 1.068 46.179 45.100 0.018 0.000 0.757 313 G HN 0.683 nan 8.290 nan 0.000 0.559 314 E N 0.810 121.025 120.200 0.026 0.000 2.481 314 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 314 E C 1.838 178.460 176.600 0.037 0.000 1.047 314 E CA 1.177 57.599 56.400 0.036 0.000 0.867 314 E CB -0.143 29.582 29.700 0.042 0.000 0.858 314 E HN 0.513 nan 8.360 nan 0.000 0.513 315 S N -0.757 114.960 115.700 0.029 0.000 2.549 315 S HA 0.461 4.931 4.470 -0.000 0.000 0.225 315 S C 1.881 176.492 174.600 0.017 0.000 1.039 315 S CA 0.121 58.337 58.200 0.027 0.000 0.942 315 S CB 0.691 63.909 63.200 0.031 0.000 0.881 315 S HN 0.283 nan 8.310 nan 0.000 0.503 316 A N 3.434 126.262 122.820 0.014 0.000 1.862 316 A HA 0.234 4.554 4.320 -0.000 0.000 0.211 316 A C 2.023 179.593 177.584 -0.024 0.000 1.220 316 A CA 1.135 53.173 52.037 0.003 0.000 0.616 316 A CB -0.187 18.822 19.000 0.014 0.000 0.878 316 A HN 0.612 nan 8.150 nan 0.000 0.453 317 K N -1.127 119.255 120.400 -0.031 0.000 2.517 317 K HA 0.257 4.577 4.320 -0.000 0.000 0.210 317 K C 0.784 177.356 176.600 -0.046 0.000 1.166 317 K CA 0.371 56.626 56.287 -0.054 0.000 1.030 317 K CB 0.113 32.563 32.500 -0.082 0.000 0.974 317 K HN 0.275 nan 8.250 nan 0.000 0.585 318 G N 1.202 109.988 108.800 -0.024 0.000 2.651 318 G HA2 0.275 4.235 3.960 -0.000 0.000 0.260 318 G HA3 0.275 4.235 3.960 -0.000 0.000 0.260 318 G C 0.760 175.624 174.900 -0.060 0.000 1.216 318 G CA 0.213 45.304 45.100 -0.014 0.000 0.913 318 G HN 0.262 nan 8.290 nan 0.000 0.535 319 K N -1.188 119.155 120.400 -0.094 0.000 2.418 319 K HA 0.193 4.513 4.320 -0.000 0.000 0.195 319 K C 0.570 176.805 176.600 -0.608 0.000 1.035 319 K CA 0.798 56.884 56.287 -0.335 0.000 1.003 319 K CB -0.247 32.012 32.500 -0.401 0.000 0.793 319 K HN 0.616 nan 8.250 nan 0.000 0.494 320 Y N 0.134 120.429 120.300 -0.008 0.000 2.517 320 Y HA 0.186 4.736 4.550 -0.000 0.000 0.330 320 Y C -1.731 174.167 175.900 -0.003 0.000 0.917 320 Y CA -2.337 55.760 58.100 -0.005 0.000 1.131 320 Y CB 1.349 39.806 38.460 -0.004 0.000 1.175 320 Y HN 0.058 nan 8.280 nan 0.000 0.620 321 P HA -0.240 nan 4.420 nan 0.000 0.214 321 P C 1.777 179.114 177.300 0.061 0.000 1.163 321 P CA 1.229 64.363 63.100 0.056 0.000 0.889 321 P CB 0.663 32.375 31.700 0.020 0.000 0.790 322 L N 0.004 121.262 121.223 0.059 0.000 2.141 322 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 322 L C 2.248 179.154 176.870 0.059 0.000 1.094 322 L CA 1.893 56.764 54.840 0.052 0.000 0.763 322 L CB -1.359 40.726 42.059 0.043 0.000 0.908 322 L HN -0.163 nan 8.230 nan 0.000 0.437 323 E N -0.501 119.751 120.200 0.087 0.000 2.072 323 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 323 E C 2.246 178.873 176.600 0.044 0.000 0.985 323 E CA 1.230 57.669 56.400 0.066 0.000 0.801 323 E CB -0.496 29.252 29.700 0.079 0.000 0.750 323 E HN 0.556 nan 8.360 nan 0.000 0.452 324 A N 0.794 123.650 122.820 0.060 0.000 1.859 324 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 324 A C 2.503 180.105 177.584 0.031 0.000 1.209 324 A CA 2.100 54.162 52.037 0.042 0.000 0.639 324 A CB -1.201 17.831 19.000 0.053 0.000 0.835 324 A HN 0.135 nan 8.150 nan 0.000 0.450 325 V N 0.023 119.957 119.914 0.033 0.000 2.250 325 V HA -0.329 3.791 4.120 -0.000 0.000 0.250 325 V C 2.793 178.901 176.094 0.023 0.000 1.060 325 V CA 2.652 64.969 62.300 0.027 0.000 1.030 325 V CB -1.244 30.596 31.823 0.028 0.000 0.643 325 V HN 0.593 nan 8.190 nan 0.000 0.445 326 S N -0.311 115.404 115.700 0.025 0.000 2.353 326 S HA -0.203 4.267 4.470 -0.000 0.000 0.222 326 S C 1.900 176.509 174.600 0.014 0.000 1.035 326 S CA 2.043 60.255 58.200 0.020 0.000 1.025 326 S CB -0.451 62.762 63.200 0.021 0.000 0.902 326 S HN 0.511 nan 8.310 nan 0.000 0.440 327 I N 1.236 121.813 120.570 0.011 0.000 2.353 327 I HA -0.052 4.118 4.170 -0.000 0.000 0.248 327 I C 2.103 178.224 176.117 0.006 0.000 1.119 327 I CA 0.972 62.274 61.300 0.004 0.000 1.417 327 I CB -0.439 37.558 38.000 -0.004 0.000 1.078 327 I HN 0.200 nan 8.210 nan 0.000 0.421 328 M N 1.206 120.812 119.600 0.010 0.000 2.089 328 M HA -0.207 4.273 4.480 -0.000 0.000 0.257 328 M C 2.134 178.442 176.300 0.013 0.000 1.071 328 M CA 2.473 57.779 55.300 0.011 0.000 1.096 328 M CB -0.960 31.649 32.600 0.015 0.000 1.330 328 M HN 0.286 nan 8.290 nan 0.000 0.403 329 A N -1.449 121.380 122.820 0.015 0.000 2.016 329 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 329 A C 2.222 179.815 177.584 0.015 0.000 1.162 329 A CA 1.872 53.919 52.037 0.017 0.000 0.662 329 A CB -1.381 17.630 19.000 0.019 0.000 0.812 329 A HN 0.720 nan 8.150 nan 0.000 0.450 330 T N -1.839 112.722 114.554 0.012 0.000 2.942 330 T HA 0.012 4.362 4.350 -0.000 0.000 0.265 330 T C 1.767 176.473 174.700 0.009 0.000 1.062 330 T CA 1.225 63.331 62.100 0.011 0.000 1.139 330 T CB -0.530 68.343 68.868 0.008 0.000 0.883 330 T HN 0.305 nan 8.240 nan 0.000 0.468 331 I N 0.921 121.496 120.570 0.008 0.000 2.226 331 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 331 I C 2.930 179.054 176.117 0.012 0.000 1.100 331 I CA 0.720 62.025 61.300 0.007 0.000 1.374 331 I CB -0.593 37.409 38.000 0.004 0.000 1.057 331 I HN 0.361 nan 8.210 nan 0.000 0.413 332 C N 0.432 119.741 119.300 0.015 0.000 2.413 332 C HA -0.181 4.279 4.460 -0.000 0.000 0.277 332 C C 2.933 177.938 174.990 0.024 0.000 1.228 332 C CA 1.184 60.215 59.018 0.021 0.000 1.731 332 C CB -0.889 26.864 27.740 0.022 0.000 2.042 332 C HN 0.528 nan 8.230 nan 0.000 0.468 333 E N 1.136 121.349 120.200 0.022 0.000 2.051 333 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 333 E C 2.258 178.871 176.600 0.022 0.000 0.991 333 E CA 1.444 57.859 56.400 0.024 0.000 0.799 333 E CB -0.410 29.303 29.700 0.022 0.000 0.748 333 E HN 0.463 nan 8.360 nan 0.000 0.449 334 R N 0.219 120.728 120.500 0.016 0.000 2.105 334 R HA -0.074 4.266 4.340 -0.000 0.000 0.239 334 R C 2.227 178.535 176.300 0.013 0.000 1.135 334 R CA 2.366 58.474 56.100 0.013 0.000 0.967 334 R CB -0.849 29.456 30.300 0.008 0.000 0.861 334 R HN 0.175 nan 8.270 nan 0.000 0.442 335 T N 0.363 114.926 114.554 0.015 0.000 2.894 335 T HA 0.001 4.351 4.350 -0.000 0.000 0.258 335 T C 1.039 175.753 174.700 0.023 0.000 1.043 335 T CA 1.068 63.176 62.100 0.014 0.000 1.141 335 T CB -0.228 68.648 68.868 0.014 0.000 0.873 335 T HN 0.222 nan 8.240 nan 0.000 0.449 336 D N 1.877 122.298 120.400 0.034 0.000 2.144 336 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 336 D C 2.282 178.608 176.300 0.043 0.000 0.984 336 D CA 0.935 54.965 54.000 0.050 0.000 0.834 336 D CB -0.305 40.529 40.800 0.056 0.000 0.955 336 D HN 0.527 nan 8.370 nan 0.000 0.465 337 R N 0.947 121.466 120.500 0.033 0.000 2.241 337 R HA -0.077 4.263 4.340 -0.000 0.000 0.224 337 R C 1.555 177.870 176.300 0.024 0.000 1.101 337 R CA 1.216 57.334 56.100 0.029 0.000 0.995 337 R CB -0.256 30.058 30.300 0.024 0.000 0.870 337 R HN 0.253 nan 8.270 nan 0.000 0.463 338 V N -2.506 117.418 119.914 0.018 0.000 3.319 338 V HA 0.384 4.504 4.120 -0.000 0.000 0.317 338 V C 0.494 176.589 176.094 0.002 0.000 1.411 338 V CA -0.571 61.734 62.300 0.009 0.000 1.112 338 V CB -0.306 31.519 31.823 0.003 0.000 1.031 338 V HN 0.106 nan 8.190 nan 0.000 0.448 339 M N 1.836 121.441 119.600 0.008 0.000 2.359 339 M HA 0.501 4.981 4.480 -0.000 0.000 0.322 339 M C -0.315 175.986 176.300 0.003 0.000 1.166 339 M CA -0.125 55.167 55.300 -0.014 0.000 1.067 339 M CB 0.920 33.509 32.600 -0.019 0.000 1.523 339 M HN 0.197 nan 8.290 nan 0.000 0.467 340 N N 0.306 118.991 118.700 -0.026 0.000 2.384 340 N HA 0.368 5.108 4.740 -0.000 0.000 0.301 340 N C -0.747 174.780 175.510 0.028 0.000 1.133 340 N CA -0.414 52.639 53.050 0.005 0.000 0.853 340 N CB 1.604 40.085 38.487 -0.010 0.000 1.241 340 N HN 0.737 nan 8.380 nan 0.000 0.502 341 S N 0.696 116.448 115.700 0.087 0.000 2.572 341 S HA 0.205 4.675 4.470 -0.000 0.000 0.267 341 S C 0.076 174.751 174.600 0.125 0.000 1.361 341 S CA -0.166 58.129 58.200 0.159 0.000 1.009 341 S CB 0.489 63.782 63.200 0.155 0.000 0.888 341 S HN 0.468 nan 8.310 nan 0.000 0.553 342 R N 1.048 121.680 120.500 0.219 0.000 2.407 342 R HA 0.461 4.801 4.340 -0.000 0.000 0.298 342 R C 0.032 176.503 176.300 0.286 0.000 1.166 342 R CA -0.108 56.101 56.100 0.181 0.000 1.006 342 R CB 0.696 31.082 30.300 0.143 0.000 1.145 342 R HN 0.630 nan 8.270 nan 0.000 0.538 343 L N 0.923 122.256 121.223 0.182 0.000 2.286 343 L HA 0.198 4.538 4.340 -0.000 0.000 0.203 343 L C 1.609 178.541 176.870 0.103 0.000 1.068 343 L CA 0.559 55.480 54.840 0.135 0.000 0.811 343 L CB -0.072 42.017 42.059 0.050 0.000 0.989 343 L HN 0.682 nan 8.230 nan 0.000 0.467 352 L N 0.683 121.921 121.223 0.026 0.000 2.296 352 L HA 1.028 5.368 4.340 -0.000 0.000 0.286 352 L C 0.598 177.484 176.870 0.027 0.000 1.023 352 L CA -0.242 54.615 54.840 0.029 0.000 0.812 352 L CB 0.049 42.121 42.059 0.023 0.000 1.223 352 L HN 1.886 nan 8.230 nan 0.000 0.421 353 R N 1.945 122.465 120.500 0.033 0.000 2.782 353 R HA 0.842 5.182 4.340 -0.000 0.000 0.258 353 R C 0.864 177.182 176.300 0.030 0.000 1.055 353 R CA 0.190 56.309 56.100 0.030 0.000 1.065 353 R CB 0.300 30.621 30.300 0.035 0.000 1.172 353 R HN 0.827 nan 8.270 nan 0.000 0.510 354 I N 0.212 120.797 120.570 0.025 0.000 2.133 354 I HA -0.218 3.952 4.170 -0.000 0.000 0.238 354 I C 2.447 178.582 176.117 0.030 0.000 1.074 354 I CA 2.091 63.406 61.300 0.023 0.000 1.342 354 I CB -0.317 37.695 38.000 0.019 0.000 1.053 354 I HN 0.791 nan 8.210 nan 0.000 0.404 355 T N 0.669 115.245 114.554 0.036 0.000 2.653 355 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 355 T C 1.736 176.481 174.700 0.075 0.000 1.035 355 T CA 1.611 63.741 62.100 0.049 0.000 1.154 355 T CB -0.328 68.568 68.868 0.046 0.000 0.862 355 T HN 0.383 nan 8.240 nan 0.000 0.441 356 E N 0.973 121.226 120.200 0.088 0.000 2.150 356 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 356 E C 2.561 179.197 176.600 0.060 0.000 0.985 356 E CA 0.997 57.482 56.400 0.142 0.000 0.814 356 E CB -0.295 29.494 29.700 0.149 0.000 0.752 356 E HN 0.555 nan 8.360 nan 0.000 0.466 357 A N 1.397 124.233 122.820 0.027 0.000 1.854 357 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 357 A C 2.636 180.200 177.584 -0.032 0.000 1.192 357 A CA 1.179 53.209 52.037 -0.011 0.000 0.611 357 A CB -0.773 18.228 19.000 0.003 0.000 0.832 357 A HN 0.096 nan 8.150 nan 0.000 0.442 358 V N -0.295 119.617 119.914 -0.003 0.000 2.231 358 V HA -0.377 3.743 4.120 -0.000 0.000 0.248 358 V C 2.656 178.743 176.094 -0.012 0.000 1.054 358 V CA 2.287 64.588 62.300 0.002 0.000 1.015 358 V CB -1.324 30.515 31.823 0.027 0.000 0.638 358 V HN 0.700 nan 8.190 nan 0.000 0.444 359 C N -0.692 118.613 119.300 0.009 0.000 2.432 359 C HA -0.072 4.388 4.460 -0.000 0.000 0.280 359 C C 2.836 177.741 174.990 -0.142 0.000 1.353 359 C CA 0.870 59.906 59.018 0.030 0.000 1.766 359 C CB -1.287 26.555 27.740 0.170 0.000 1.924 359 C HN 0.509 nan 8.230 nan 0.000 0.509 360 R N 0.905 121.188 120.500 -0.363 0.000 2.127 360 R HA -0.011 4.329 4.340 -0.000 0.000 0.217 360 R C 2.336 178.450 176.300 -0.311 0.000 1.074 360 R CA 1.296 56.982 56.100 -0.690 0.000 0.991 360 R CB -0.505 29.332 30.300 -0.772 0.000 0.895 360 R HN 0.549 nan 8.270 nan 0.000 0.450 361 G N 0.373 109.071 108.800 -0.170 0.000 2.418 361 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 361 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 361 G C 1.482 176.346 174.900 -0.061 0.000 1.158 361 G CA 0.833 45.878 45.100 -0.091 0.000 0.771 361 G HN 0.439 nan 8.290 nan 0.000 0.545 362 A N 0.267 123.061 122.820 -0.044 0.000 1.859 362 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 362 A C 2.638 180.225 177.584 0.004 0.000 1.198 362 A CA 2.210 54.248 52.037 0.000 0.000 0.629 362 A CB -0.888 18.131 19.000 0.033 0.000 0.830 362 A HN 0.296 nan 8.150 nan 0.000 0.446 363 V N 0.182 120.092 119.914 -0.007 0.000 2.295 363 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 363 V C 2.586 178.683 176.094 0.006 0.000 1.049 363 V CA 2.377 64.692 62.300 0.025 0.000 1.024 363 V CB -0.855 31.009 31.823 0.069 0.000 0.648 363 V HN 0.800 nan 8.190 nan 0.000 0.447 364 E N 0.098 120.275 120.200 -0.037 0.000 2.058 364 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 364 E C 2.194 178.787 176.600 -0.012 0.000 0.997 364 E CA 2.125 58.509 56.400 -0.027 0.000 0.801 364 E CB -0.178 29.489 29.700 -0.055 0.000 0.746 364 E HN 0.632 nan 8.360 nan 0.000 0.450 365 T N 0.827 115.372 114.554 -0.016 0.000 2.701 365 T HA -0.114 4.236 4.350 -0.000 0.000 0.263 365 T C 1.917 176.618 174.700 0.002 0.000 1.040 365 T CA 1.429 63.523 62.100 -0.009 0.000 1.147 365 T CB -0.481 68.379 68.868 -0.013 0.000 0.865 365 T HN 0.388 nan 8.240 nan 0.000 0.426 366 A N 2.154 124.980 122.820 0.010 0.000 1.896 366 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 366 A C 2.254 179.851 177.584 0.022 0.000 1.206 366 A CA 2.003 54.053 52.037 0.021 0.000 0.647 366 A CB -0.671 18.349 19.000 0.034 0.000 0.828 366 A HN 0.577 nan 8.150 nan 0.000 0.455 367 E N -0.215 120.000 120.200 0.024 0.000 2.031 367 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 367 E C 2.074 178.685 176.600 0.017 0.000 0.994 367 E CA 1.304 57.720 56.400 0.026 0.000 0.800 367 E CB -0.344 29.374 29.700 0.031 0.000 0.752 367 E HN 0.594 nan 8.360 nan 0.000 0.447 368 K N 0.620 121.026 120.400 0.010 0.000 2.074 368 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 368 K C 2.134 178.737 176.600 0.005 0.000 1.048 368 K CA 0.948 57.239 56.287 0.005 0.000 0.926 368 K CB -0.179 32.320 32.500 -0.001 0.000 0.713 368 K HN 0.176 nan 8.250 nan 0.000 0.444 369 L N 0.454 121.680 121.223 0.004 0.000 2.612 369 L HA 0.027 4.367 4.340 -0.000 0.000 0.230 369 L C -0.535 176.341 176.870 0.009 0.000 1.140 369 L CA -0.003 54.838 54.840 0.003 0.000 0.896 369 L CB -0.374 41.684 42.059 -0.002 0.000 1.065 369 L HN 0.231 nan 8.230 nan 0.000 0.447 370 D N 0.786 121.194 120.400 0.014 0.000 2.705 370 D HA -0.159 4.481 4.640 -0.000 0.000 0.240 370 D C 0.288 176.602 176.300 0.022 0.000 1.137 370 D CA 0.689 54.701 54.000 0.019 0.000 0.677 370 D CB -0.174 40.636 40.800 0.018 0.000 1.049 370 D HN 0.413 nan 8.370 nan 0.000 0.427 371 A N 1.150 123.983 122.820 0.023 0.000 2.320 371 A HA 0.501 4.821 4.320 -0.000 0.000 0.287 371 A C -0.717 176.884 177.584 0.029 0.000 1.181 371 A CA -0.984 51.067 52.037 0.024 0.000 0.831 371 A CB 0.747 19.761 19.000 0.023 0.000 1.102 371 A HN 0.125 nan 8.150 nan 0.000 0.513 372 P HA 0.007 nan 4.420 nan 0.000 0.226 372 P C -0.020 177.294 177.300 0.024 0.000 1.153 372 P CA 0.924 64.041 63.100 0.028 0.000 0.777 372 P CB 0.369 32.085 31.700 0.027 0.000 0.794 373 L N -0.194 121.041 121.223 0.019 0.000 2.482 373 L HA 0.475 4.815 4.340 -0.000 0.000 0.263 373 L C -0.964 175.926 176.870 0.032 0.000 0.957 373 L CA -0.982 53.870 54.840 0.019 0.000 0.836 373 L CB 2.760 44.817 42.059 -0.003 0.000 1.324 373 L HN -0.292 nan 8.230 nan 0.000 0.406 374 I N 4.277 124.876 120.570 0.047 0.000 2.382 374 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 374 I C -0.480 175.689 176.117 0.086 0.000 1.002 374 I CA -0.767 60.574 61.300 0.068 0.000 1.135 374 I CB 1.973 40.019 38.000 0.076 0.000 1.288 374 I HN 0.158 nan 8.210 nan 0.000 0.448 375 V N 7.496 127.477 119.914 0.112 0.000 2.370 375 V HA 0.387 4.507 4.120 -0.000 0.000 0.279 375 V C 0.109 176.399 176.094 0.325 0.000 1.029 375 V CA -0.565 61.836 62.300 0.168 0.000 0.870 375 V CB 1.633 33.515 31.823 0.098 0.000 0.984 375 V HN 0.403 nan 8.190 nan 0.000 0.451 376 V N 3.426 123.486 119.914 0.243 0.000 2.715 376 V HA 0.836 4.956 4.120 -0.000 0.000 0.310 376 V C 0.285 176.389 176.094 0.017 0.000 1.054 376 V CA -0.760 61.624 62.300 0.140 0.000 0.928 376 V CB 1.912 33.772 31.823 0.062 0.000 1.007 376 V HN 0.939 nan 8.190 nan 0.000 0.437 377 A N 2.651 125.270 122.820 -0.336 0.000 2.271 377 A HA 0.805 5.125 4.320 -0.000 0.000 0.317 377 A C 0.069 177.512 177.584 -0.236 0.000 1.245 377 A CA -0.414 51.399 52.037 -0.374 0.000 0.857 377 A CB 0.589 19.089 19.000 -0.833 0.000 1.175 377 A HN 0.857 nan 8.150 nan 0.000 0.512 378 T N 1.203 115.681 114.554 -0.127 0.000 2.885 378 T HA 0.419 4.769 4.350 -0.000 0.000 0.285 378 T C 0.551 175.204 174.700 -0.078 0.000 1.019 378 T CA -0.605 61.443 62.100 -0.086 0.000 1.010 378 T CB 2.065 70.905 68.868 -0.047 0.000 1.022 378 T HN 0.580 nan 8.240 nan 0.000 0.466 379 Q N 1.307 121.067 119.800 -0.066 0.000 2.388 379 Q HA 0.209 4.549 4.340 -0.000 0.000 0.204 379 Q C 1.826 177.799 176.000 -0.045 0.000 0.946 379 Q CA 0.901 56.670 55.803 -0.057 0.000 0.880 379 Q CB 0.010 28.716 28.738 -0.053 0.000 0.997 379 Q HN 0.923 nan 8.270 nan 0.000 0.552 380 G N -1.344 107.439 108.800 -0.028 0.000 3.453 380 G HA2 0.377 4.337 3.960 -0.000 0.000 0.263 380 G HA3 0.377 4.337 3.960 -0.000 0.000 0.263 380 G C 0.748 175.656 174.900 0.013 0.000 1.060 380 G CA 0.427 45.522 45.100 -0.009 0.000 0.793 380 G HN 0.491 nan 8.290 nan 0.000 0.532 381 G N 0.625 109.425 108.800 -0.001 0.000 2.213 381 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.236 381 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.236 381 G C 1.306 176.223 174.900 0.028 0.000 0.991 381 G CA 0.661 45.770 45.100 0.016 0.000 0.629 381 G HN 0.471 nan 8.290 nan 0.000 0.517 382 K N 1.018 121.433 120.400 0.025 0.000 2.009 382 K HA -0.081 4.239 4.320 -0.000 0.000 0.210 382 K C 2.885 179.496 176.600 0.018 0.000 1.049 382 K CA 2.022 58.324 56.287 0.025 0.000 0.929 382 K CB -0.348 32.163 32.500 0.018 0.000 0.714 382 K HN 0.660 nan 8.250 nan 0.000 0.440 383 S N 0.568 116.272 115.700 0.007 0.000 2.474 383 S HA -0.010 4.460 4.470 -0.000 0.000 0.235 383 S C 2.093 176.707 174.600 0.023 0.000 0.997 383 S CA 0.759 58.966 58.200 0.013 0.000 0.949 383 S CB -0.011 63.183 63.200 -0.010 0.000 0.766 383 S HN 0.295 nan 8.310 nan 0.000 0.517 384 A N 2.353 125.183 122.820 0.016 0.000 1.898 384 A HA 0.150 4.470 4.320 -0.000 0.000 0.214 384 A C 2.390 179.984 177.584 0.015 0.000 1.183 384 A CA 0.795 52.846 52.037 0.023 0.000 0.622 384 A CB -0.484 18.528 19.000 0.020 0.000 0.824 384 A HN 0.516 nan 8.150 nan 0.000 0.444 385 R N -0.431 120.076 120.500 0.012 0.000 2.120 385 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 385 R C 2.326 178.610 176.300 -0.027 0.000 1.123 385 R CA 1.061 57.155 56.100 -0.010 0.000 0.975 385 R CB -0.354 29.952 30.300 0.010 0.000 0.866 385 R HN 0.509 nan 8.270 nan 0.000 0.446 386 A N 0.432 123.259 122.820 0.011 0.000 1.968 386 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 386 A C 2.207 179.852 177.584 0.101 0.000 1.169 386 A CA 0.987 53.048 52.037 0.041 0.000 0.638 386 A CB -0.109 18.935 19.000 0.073 0.000 0.812 386 A HN 0.103 nan 8.150 nan 0.000 0.446 387 V N 0.238 120.210 119.914 0.096 0.000 2.591 387 V HA -0.118 4.002 4.120 -0.000 0.000 0.249 387 V C 2.616 178.771 176.094 0.102 0.000 1.053 387 V CA 1.659 64.055 62.300 0.160 0.000 1.068 387 V CB -0.724 31.167 31.823 0.113 0.000 0.689 387 V HN 0.623 nan 8.190 nan 0.000 0.462 388 R N 1.497 121.983 120.500 -0.024 0.000 2.189 388 R HA -0.156 4.184 4.340 -0.000 0.000 0.223 388 R C 2.119 178.229 176.300 -0.317 0.000 1.092 388 R CA 1.582 57.602 56.100 -0.132 0.000 0.989 388 R CB -0.423 29.796 30.300 -0.135 0.000 0.876 388 R HN 0.549 nan 8.270 nan 0.000 0.457 389 K N -0.210 119.973 120.400 -0.362 0.000 2.211 389 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 389 K C 0.517 176.743 176.600 -0.623 0.000 1.047 389 K CA 1.456 57.393 56.287 -0.584 0.000 0.935 389 K CB -0.081 31.988 32.500 -0.719 0.000 0.728 389 K HN 0.226 nan 8.250 nan 0.000 0.452 390 Y N -0.584 119.742 120.300 0.043 0.000 2.524 390 Y HA 0.223 4.773 4.550 0.000 0.000 0.266 390 Y C -0.627 175.447 175.900 0.290 0.000 1.180 390 Y CA -0.680 57.526 58.100 0.176 0.000 1.244 390 Y CB -0.253 38.270 38.460 0.105 0.000 1.125 390 Y HN -0.085 nan 8.280 nan 0.000 0.524 391 F N 0.210 120.196 119.950 0.059 0.000 2.866 391 F HA -0.229 4.298 4.527 -0.000 0.000 0.254 391 F C -2.028 173.819 175.800 0.078 0.000 1.009 391 F CA -1.028 57.005 58.000 0.054 0.000 0.907 391 F CB -1.588 37.434 39.000 0.036 0.000 0.859 391 F HN 0.057 nan 8.300 nan 0.000 0.842 392 P HA 0.003 nan 4.420 nan 0.000 0.268 392 P C 0.542 177.918 177.300 0.126 0.000 1.208 392 P CA 0.075 63.267 63.100 0.153 0.000 0.777 392 P CB 0.922 32.693 31.700 0.120 0.000 0.875 393 D N 0.402 120.862 120.400 0.100 0.000 2.149 393 D HA -0.013 4.627 4.640 -0.000 0.000 0.201 393 D C 1.064 177.404 176.300 0.066 0.000 0.972 393 D CA 0.897 54.944 54.000 0.078 0.000 0.835 393 D CB -0.594 40.243 40.800 0.063 0.000 0.966 393 D HN 0.457 nan 8.370 nan 0.000 0.476 394 A N 0.651 123.509 122.820 0.063 0.000 2.445 394 A HA 0.300 4.620 4.320 -0.000 0.000 0.242 394 A C 0.588 178.203 177.584 0.052 0.000 1.075 394 A CA -0.076 51.992 52.037 0.053 0.000 0.777 394 A CB 0.150 19.180 19.000 0.051 0.000 1.013 394 A HN 0.036 nan 8.150 nan 0.000 0.493 395 T N 1.654 116.234 114.554 0.043 0.000 2.918 395 T HA 0.340 4.690 4.350 -0.000 0.000 0.302 395 T C 0.142 174.867 174.700 0.041 0.000 1.045 395 T CA 0.506 62.630 62.100 0.040 0.000 1.114 395 T CB 0.155 69.042 68.868 0.032 0.000 0.965 395 T HN 0.369 nan 8.240 nan 0.000 0.540 396 I N 3.319 123.914 120.570 0.041 0.000 2.307 396 I HA 0.196 4.366 4.170 -0.000 0.000 0.287 396 I C -0.262 175.881 176.117 0.045 0.000 1.054 396 I CA -0.600 60.729 61.300 0.047 0.000 1.218 396 I CB 0.867 38.893 38.000 0.044 0.000 1.398 396 I HN 0.337 nan 8.210 nan 0.000 0.475 397 L N 7.627 128.880 121.223 0.049 0.000 2.385 397 L HA 0.445 4.785 4.340 -0.000 0.000 0.281 397 L C 0.335 177.245 176.870 0.067 0.000 1.106 397 L CA 0.147 55.017 54.840 0.049 0.000 0.856 397 L CB 0.257 42.340 42.059 0.040 0.000 1.186 397 L HN 0.630 nan 8.230 nan 0.000 0.453 398 A N 7.138 129.988 122.820 0.051 0.000 2.258 398 A HA 0.626 4.946 4.320 -0.000 0.000 0.316 398 A C -0.705 176.900 177.584 0.035 0.000 1.279 398 A CA -0.604 51.460 52.037 0.045 0.000 0.876 398 A CB 0.123 19.138 19.000 0.026 0.000 1.170 398 A HN 0.700 nan 8.150 nan 0.000 0.520 399 L N 3.021 124.273 121.223 0.048 0.000 2.275 399 L HA 0.568 4.908 4.340 -0.000 0.000 0.288 399 L C -0.002 176.862 176.870 -0.009 0.000 1.046 399 L CA -0.301 54.561 54.840 0.037 0.000 0.805 399 L CB 1.375 43.493 42.059 0.097 0.000 1.193 399 L HN 0.726 nan 8.230 nan 0.000 0.426 400 T N -1.875 112.665 114.554 -0.024 0.000 2.906 400 T HA 0.349 4.699 4.350 -0.000 0.000 0.295 400 T C 0.792 175.464 174.700 -0.048 0.000 1.075 400 T CA -0.453 61.618 62.100 -0.048 0.000 1.005 400 T CB 1.969 70.799 68.868 -0.064 0.000 1.136 400 T HN 0.683 nan 8.240 nan 0.000 0.498 401 T N -2.361 112.160 114.554 -0.054 0.000 3.022 401 T HA 0.151 4.501 4.350 -0.000 0.000 0.250 401 T C 0.612 175.270 174.700 -0.069 0.000 1.060 401 T CA -0.180 61.888 62.100 -0.054 0.000 1.013 401 T CB -0.086 68.755 68.868 -0.045 0.000 0.982 401 T HN 0.470 nan 8.240 nan 0.000 0.508 402 N N 2.067 120.720 118.700 -0.078 0.000 2.406 402 N HA 0.125 4.865 4.740 -0.000 0.000 0.251 402 N C 0.748 176.178 175.510 -0.134 0.000 1.069 402 N CA -0.027 52.967 53.050 -0.093 0.000 0.947 402 N CB 1.192 39.631 38.487 -0.080 0.000 1.111 402 N HN 0.397 nan 8.380 nan 0.000 0.497 403 E N 2.672 122.772 120.200 -0.166 0.000 2.051 403 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 403 E C 1.199 177.587 176.600 -0.353 0.000 0.991 403 E CA 1.171 57.395 56.400 -0.293 0.000 0.799 403 E CB 0.157 29.692 29.700 -0.275 0.000 0.748 403 E HN 0.515 nan 8.360 nan 0.000 0.449 404 K N 1.086 121.368 120.400 -0.197 0.000 2.032 404 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 404 K C 2.255 178.751 176.600 -0.174 0.000 1.048 404 K CA 2.183 58.385 56.287 -0.142 0.000 0.927 404 K CB -0.671 31.750 32.500 -0.132 0.000 0.712 404 K HN 0.165 nan 8.250 nan 0.000 0.441 405 T N -1.512 112.942 114.554 -0.167 0.000 2.867 405 T HA 0.011 4.361 4.350 -0.000 0.000 0.268 405 T C 1.877 176.515 174.700 -0.102 0.000 1.057 405 T CA 1.233 63.247 62.100 -0.143 0.000 1.136 405 T CB -0.454 68.355 68.868 -0.100 0.000 0.874 405 T HN 0.265 nan 8.240 nan 0.000 0.466 406 A N 0.408 123.146 122.820 -0.137 0.000 1.978 406 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 406 A C 2.086 179.654 177.584 -0.026 0.000 1.170 406 A CA 1.883 53.853 52.037 -0.111 0.000 0.636 406 A CB -0.998 17.891 19.000 -0.185 0.000 0.810 406 A HN 0.853 nan 8.150 nan 0.000 0.448 407 H N -1.466 117.569 119.070 -0.058 0.000 2.355 407 H HA 0.001 4.557 4.556 -0.000 0.000 0.303 407 H C 2.308 177.624 175.328 -0.020 0.000 1.061 407 H CA 1.014 57.037 56.048 -0.042 0.000 1.368 407 H CB 0.056 29.772 29.762 -0.077 0.000 1.412 407 H HN 0.556 nan 8.280 nan 0.000 0.523 408 Q N 0.600 120.403 119.800 0.004 0.000 2.226 408 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 408 Q C 1.953 178.078 176.000 0.208 0.000 0.975 408 Q CA 0.837 56.630 55.803 -0.017 0.000 0.866 408 Q CB 0.109 28.564 28.738 -0.472 0.000 0.915 408 Q HN 0.481 nan 8.270 nan 0.000 0.440 409 L N -0.176 121.105 121.223 0.098 0.000 2.465 409 L HA -0.092 4.248 4.340 -0.000 0.000 0.224 409 L C 1.961 178.892 176.870 0.101 0.000 1.145 409 L CA 0.091 54.987 54.840 0.093 0.000 0.834 409 L CB -0.060 42.026 42.059 0.045 0.000 0.944 409 L HN 0.088 nan 8.230 nan 0.000 0.451 410 V N 0.035 120.025 119.914 0.127 0.000 2.720 410 V HA -0.238 3.882 4.120 -0.000 0.000 0.256 410 V C 2.094 178.241 176.094 0.089 0.000 1.082 410 V CA 1.292 63.656 62.300 0.107 0.000 1.101 410 V CB -0.036 31.861 31.823 0.123 0.000 0.693 410 V HN 0.363 nan 8.190 nan 0.000 0.479 411 L N -0.579 120.713 121.223 0.115 0.000 2.554 411 L HA 0.210 4.550 4.340 -0.000 0.000 0.226 411 L C 1.139 178.008 176.870 -0.002 0.000 1.137 411 L CA 0.781 55.630 54.840 0.015 0.000 0.863 411 L CB -0.042 41.933 42.059 -0.140 0.000 0.985 411 L HN 0.164 nan 8.230 nan 0.000 0.451 412 S N 0.484 116.203 115.700 0.031 0.000 2.499 412 S HA 0.196 4.666 4.470 -0.000 0.000 0.279 412 S C -0.150 174.441 174.600 -0.014 0.000 1.219 412 S CA -0.583 57.619 58.200 0.003 0.000 1.062 412 S CB 1.053 64.265 63.200 0.019 0.000 0.978 412 S HN 0.189 nan 8.310 nan 0.000 0.489 413 K N 2.130 122.504 120.400 -0.045 0.000 2.405 413 K HA 0.106 4.426 4.320 -0.000 0.000 0.273 413 K C 1.190 177.773 176.600 -0.029 0.000 1.116 413 K CA 1.057 57.319 56.287 -0.041 0.000 1.155 413 K CB -0.668 31.780 32.500 -0.087 0.000 0.858 413 K HN 0.936 nan 8.250 nan 0.000 0.477 414 G N 2.391 111.193 108.800 0.003 0.000 2.153 414 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 414 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.252 414 G C -0.073 174.838 174.900 0.018 0.000 0.994 414 G CA 0.303 45.413 45.100 0.017 0.000 0.698 414 G HN 0.841 nan 8.290 nan 0.000 0.521 415 V N -0.908 119.015 119.914 0.016 0.000 2.481 415 V HA 0.784 4.904 4.120 -0.000 0.000 0.286 415 V C 0.310 176.423 176.094 0.032 0.000 1.042 415 V CA -0.683 61.632 62.300 0.025 0.000 0.928 415 V CB 2.030 33.867 31.823 0.024 0.000 0.986 415 V HN 0.550 nan 8.190 nan 0.000 0.462 416 V N 8.959 128.892 119.914 0.033 0.000 2.259 416 V HA 0.389 4.509 4.120 -0.000 0.000 0.267 416 V C -1.954 174.159 176.094 0.033 0.000 1.051 416 V CA -1.418 60.902 62.300 0.034 0.000 0.830 416 V CB 0.784 32.625 31.823 0.030 0.000 1.080 416 V HN 0.917 nan 8.190 nan 0.000 0.467 417 P HA 0.266 nan 4.420 nan 0.000 0.272 417 P C -0.908 176.403 177.300 0.019 0.000 1.230 417 P CA -0.211 62.904 63.100 0.025 0.000 0.788 417 P CB 0.966 32.681 31.700 0.025 0.000 0.949 418 Q N 1.015 120.820 119.800 0.008 0.000 2.403 418 Q HA 0.508 4.848 4.340 -0.000 0.000 0.267 418 Q C -2.168 173.826 176.000 -0.011 0.000 0.991 418 Q CA -0.989 54.814 55.803 0.001 0.000 0.906 418 Q CB 1.086 29.831 28.738 0.012 0.000 1.422 418 Q HN 0.230 nan 8.270 nan 0.000 0.400 419 L N 4.101 125.308 121.223 -0.026 0.000 2.292 419 L HA 0.754 5.094 4.340 -0.000 0.000 0.284 419 L C -0.998 175.857 176.870 -0.026 0.000 1.065 419 L CA -0.244 54.570 54.840 -0.044 0.000 0.806 419 L CB 1.628 43.644 42.059 -0.070 0.000 1.175 419 L HN 0.650 nan 8.230 nan 0.000 0.431 420 V N 1.952 121.852 119.914 -0.024 0.000 3.001 420 V HA 0.593 4.713 4.120 -0.000 0.000 0.314 420 V C 0.880 176.964 176.094 -0.017 0.000 1.099 420 V CA -0.871 61.422 62.300 -0.011 0.000 0.989 420 V CB 1.632 33.459 31.823 0.006 0.000 1.040 420 V HN 0.737 nan 8.190 nan 0.000 0.434 421 K N 0.961 121.354 120.400 -0.012 0.000 2.002 421 K HA 0.016 4.336 4.320 -0.000 0.000 0.209 421 K C 0.606 177.197 176.600 -0.016 0.000 1.048 421 K CA 2.194 58.472 56.287 -0.015 0.000 0.930 421 K CB 0.050 32.543 32.500 -0.011 0.000 0.714 421 K HN 1.011 nan 8.250 nan 0.000 0.438 422 E N -1.100 119.094 120.200 -0.010 0.000 2.389 422 E HA 0.184 4.534 4.350 -0.000 0.000 0.281 422 E C -1.367 175.233 176.600 -0.001 0.000 1.072 422 E CA -0.564 55.830 56.400 -0.012 0.000 0.845 422 E CB 0.662 30.354 29.700 -0.014 0.000 1.239 422 E HN -0.027 nan 8.360 nan 0.000 0.434 423 I N 2.399 122.967 120.570 -0.002 0.000 2.418 423 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 423 I C 1.145 177.257 176.117 -0.009 0.000 1.008 423 I CA -0.546 60.762 61.300 0.012 0.000 1.104 423 I CB 2.048 40.077 38.000 0.049 0.000 1.264 423 I HN 0.826 nan 8.210 nan 0.000 0.438 424 T N 0.339 114.887 114.554 -0.010 0.000 3.035 424 T HA 0.110 4.460 4.350 -0.000 0.000 0.259 424 T C 0.709 175.393 174.700 -0.026 0.000 1.078 424 T CA 0.526 62.615 62.100 -0.018 0.000 1.132 424 T CB 0.032 68.891 68.868 -0.014 0.000 0.900 424 T HN 0.630 nan 8.240 nan 0.000 0.480 425 S N -0.882 114.799 115.700 -0.031 0.000 2.672 425 S HA 0.430 4.900 4.470 -0.000 0.000 0.271 425 S C 0.640 175.193 174.600 -0.079 0.000 1.171 425 S CA -0.292 57.880 58.200 -0.046 0.000 0.817 425 S CB 1.141 64.319 63.200 -0.037 0.000 1.150 425 S HN -0.038 nan 8.310 nan 0.000 0.478 426 T N 1.371 115.854 114.554 -0.118 0.000 2.777 426 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 426 T C 0.935 175.317 174.700 -0.529 0.000 1.040 426 T CA 1.768 63.706 62.100 -0.269 0.000 1.141 426 T CB -0.693 68.064 68.868 -0.186 0.000 0.868 426 T HN 0.647 nan 8.240 nan 0.000 0.444 427 D N 0.991 121.245 120.400 -0.243 0.000 2.144 427 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 427 D C 1.948 178.179 176.300 -0.115 0.000 0.984 427 D CA 0.978 54.908 54.000 -0.118 0.000 0.834 427 D CB -0.427 40.386 40.800 0.023 0.000 0.955 427 D HN 0.351 nan 8.370 nan 0.000 0.465 428 D N -0.124 120.220 120.400 -0.093 0.000 2.097 428 D HA -0.197 4.443 4.640 -0.000 0.000 0.195 428 D C 1.874 178.137 176.300 -0.062 0.000 0.989 428 D CA 0.549 54.518 54.000 -0.053 0.000 0.827 428 D CB -0.282 40.504 40.800 -0.024 0.000 0.966 428 D HN 0.038 nan 8.370 nan 0.000 0.456 429 F N 0.462 120.277 119.950 -0.226 0.000 2.091 429 F HA -0.261 4.266 4.527 -0.000 0.000 0.299 429 F C 1.698 177.420 175.800 -0.129 0.000 1.103 429 F CA 1.490 59.359 58.000 -0.217 0.000 1.228 429 F CB -0.995 37.819 39.000 -0.311 0.000 0.984 429 F HN 0.047 nan 8.300 nan 0.000 0.477 430 Y N -0.047 119.968 120.300 -0.475 0.000 2.352 430 Y HA -0.061 4.489 4.550 -0.000 0.000 0.292 430 Y C 2.745 178.363 175.900 -0.470 0.000 1.136 430 Y CA 1.051 58.765 58.100 -0.643 0.000 1.227 430 Y CB -1.127 37.083 38.460 -0.418 0.000 0.991 430 Y HN 0.080 nan 8.280 nan 0.000 0.545 431 R N 0.139 120.564 120.500 -0.126 0.000 2.062 431 R HA -0.100 4.240 4.340 -0.000 0.000 0.226 431 R C 2.167 178.399 176.300 -0.113 0.000 1.125 431 R CA 0.911 56.957 56.100 -0.089 0.000 0.966 431 R CB -0.667 29.611 30.300 -0.038 0.000 0.861 431 R HN 0.368 nan 8.270 nan 0.000 0.433 432 L N 0.369 121.521 121.223 -0.118 0.000 2.017 432 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 432 L C 2.132 178.934 176.870 -0.114 0.000 1.073 432 L CA 2.354 57.145 54.840 -0.082 0.000 0.745 432 L CB -1.067 40.978 42.059 -0.023 0.000 0.894 432 L HN 0.258 nan 8.230 nan 0.000 0.432 433 G N -1.254 107.406 108.800 -0.233 0.000 2.471 433 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 433 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 433 G C 1.644 176.435 174.900 -0.181 0.000 1.125 433 G CA 0.662 45.629 45.100 -0.222 0.000 0.775 433 G HN 0.408 nan 8.290 nan 0.000 0.548 434 K N 0.173 120.454 120.400 -0.199 0.000 2.031 434 K HA 0.028 4.348 4.320 -0.000 0.000 0.205 434 K C 2.329 178.876 176.600 -0.087 0.000 1.049 434 K CA 0.815 57.018 56.287 -0.140 0.000 0.939 434 K CB -0.109 32.309 32.500 -0.138 0.000 0.717 434 K HN 0.229 nan 8.250 nan 0.000 0.438 435 E N 1.101 121.256 120.200 -0.075 0.000 2.021 435 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 435 E C 2.054 178.628 176.600 -0.042 0.000 1.015 435 E CA 1.438 57.809 56.400 -0.048 0.000 0.824 435 E CB -0.202 29.475 29.700 -0.039 0.000 0.762 435 E HN 0.253 nan 8.360 nan 0.000 0.454 436 L N 0.215 121.413 121.223 -0.042 0.000 2.191 436 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 436 L C 2.548 179.394 176.870 -0.040 0.000 1.103 436 L CA 0.775 55.597 54.840 -0.030 0.000 0.769 436 L CB -0.493 41.557 42.059 -0.015 0.000 0.908 436 L HN 0.112 nan 8.230 nan 0.000 0.438 437 A N 0.215 123.000 122.820 -0.059 0.000 1.898 437 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 437 A C 2.284 179.807 177.584 -0.100 0.000 1.181 437 A CA 1.216 53.210 52.037 -0.073 0.000 0.620 437 A CB -0.504 18.448 19.000 -0.080 0.000 0.819 437 A HN 0.328 nan 8.150 nan 0.000 0.442 438 L N -1.122 120.049 121.223 -0.087 0.000 2.072 438 L HA -0.192 4.148 4.340 -0.000 0.000 0.205 438 L C 2.770 179.602 176.870 -0.064 0.000 1.079 438 L CA 1.403 56.189 54.840 -0.090 0.000 0.752 438 L CB -0.329 41.702 42.059 -0.047 0.000 0.906 438 L HN 0.444 nan 8.230 nan 0.000 0.436 439 Q N -0.978 118.799 119.800 -0.038 0.000 2.369 439 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 439 Q C 2.226 178.218 176.000 -0.014 0.000 0.963 439 Q CA 1.268 57.061 55.803 -0.016 0.000 0.894 439 Q CB 0.069 28.801 28.738 -0.010 0.000 0.965 439 Q HN 0.521 nan 8.270 nan 0.000 0.475 440 S N -1.095 114.586 115.700 -0.031 0.000 2.481 440 S HA 0.025 4.495 4.470 -0.000 0.000 0.231 440 S C 1.722 176.311 174.600 -0.018 0.000 0.996 440 S CA 0.631 58.818 58.200 -0.022 0.000 0.942 440 S CB -0.094 63.090 63.200 -0.028 0.000 0.768 440 S HN 0.511 nan 8.310 nan 0.000 0.520 441 G N 1.160 109.932 108.800 -0.046 0.000 2.189 441 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.267 441 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.267 441 G C 0.664 175.531 174.900 -0.056 0.000 0.975 441 G CA 0.611 45.713 45.100 0.004 0.000 0.644 441 G HN 0.549 nan 8.290 nan 0.000 0.537 442 L N -0.223 120.940 121.223 -0.101 0.000 2.217 442 L HA 0.419 4.759 4.340 -0.000 0.000 0.211 442 L C 1.687 178.454 176.870 -0.173 0.000 1.107 442 L CA 1.306 56.102 54.840 -0.073 0.000 0.783 442 L CB -0.317 41.719 42.059 -0.039 0.000 0.919 442 L HN 0.650 nan 8.230 nan 0.000 0.442 443 A N -1.968 120.609 122.820 -0.405 0.000 2.569 443 A HA 0.726 5.046 4.320 -0.000 0.000 0.290 443 A C -1.115 175.897 177.584 -0.954 0.000 1.136 443 A CA -0.605 51.151 52.037 -0.469 0.000 0.710 443 A CB 1.265 20.154 19.000 -0.185 0.000 1.303 443 A HN 0.113 nan 8.150 nan 0.000 0.413 444 H N -0.198 118.876 119.070 0.006 0.000 2.941 444 H HA 0.377 4.933 4.556 -0.000 0.000 0.344 444 H C -1.019 174.312 175.328 0.004 0.000 1.235 444 H CA -0.830 55.220 56.048 0.005 0.000 1.149 444 H CB 0.965 30.730 29.762 0.006 0.000 1.885 444 H HN 0.596 nan 8.280 nan 0.000 0.558 445 K N 0.199 120.665 120.400 0.110 0.000 2.451 445 K HA 0.238 4.558 4.320 -0.000 0.000 0.280 445 K C 1.048 177.682 176.600 0.056 0.000 1.020 445 K CA 1.297 57.619 56.287 0.058 0.000 1.008 445 K CB 0.124 32.653 32.500 0.048 0.000 0.917 445 K HN 0.920 nan 8.250 nan 0.000 0.478 446 G N 2.084 110.905 108.800 0.035 0.000 2.279 446 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.223 446 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.223 446 G C -0.266 174.650 174.900 0.027 0.000 1.015 446 G CA -0.222 44.895 45.100 0.029 0.000 0.621 446 G HN 0.632 nan 8.290 nan 0.000 0.506 447 D N 1.166 121.586 120.400 0.033 0.000 2.443 447 D HA 0.421 5.061 4.640 -0.000 0.000 0.239 447 D C 0.896 177.205 176.300 0.015 0.000 1.136 447 D CA 0.127 54.142 54.000 0.026 0.000 0.879 447 D CB 1.627 42.440 40.800 0.021 0.000 1.195 447 D HN 0.223 nan 8.370 nan 0.000 0.443 448 V N 2.461 122.383 119.914 0.014 0.000 2.732 448 V HA 0.283 4.403 4.120 -0.000 0.000 0.297 448 V C 0.456 176.558 176.094 0.014 0.000 1.060 448 V CA -0.360 61.947 62.300 0.013 0.000 1.038 448 V CB 1.846 33.673 31.823 0.006 0.000 1.003 448 V HN 0.235 nan 8.190 nan 0.000 0.481 449 V N 4.531 124.459 119.914 0.023 0.000 2.567 449 V HA 0.307 4.427 4.120 -0.000 0.000 0.298 449 V C -0.469 175.649 176.094 0.039 0.000 1.047 449 V CA -0.451 61.860 62.300 0.018 0.000 0.880 449 V CB 2.264 34.081 31.823 -0.011 0.000 1.009 449 V HN 0.617 nan 8.190 nan 0.000 0.429 450 V N 6.788 126.727 119.914 0.042 0.000 2.461 450 V HA 0.459 4.579 4.120 -0.000 0.000 0.275 450 V C 0.259 176.405 176.094 0.087 0.000 1.047 450 V CA -0.116 62.219 62.300 0.058 0.000 0.955 450 V CB 1.375 33.227 31.823 0.050 0.000 0.988 450 V HN 0.755 nan 8.190 nan 0.000 0.471 451 M N 5.200 124.871 119.600 0.118 0.000 2.294 451 M HA 0.599 5.079 4.480 -0.000 0.000 0.335 451 M C -1.131 175.400 176.300 0.385 0.000 1.079 451 M CA -0.630 54.814 55.300 0.240 0.000 0.982 451 M CB 2.046 34.713 32.600 0.111 0.000 1.651 451 M HN 0.348 nan 8.290 nan 0.000 0.437 452 V N 2.255 122.418 119.914 0.415 0.000 2.604 452 V HA 0.806 4.926 4.120 -0.000 0.000 0.305 452 V C -0.294 175.852 176.094 0.086 0.000 1.043 452 V CA -0.318 62.125 62.300 0.239 0.000 0.888 452 V CB 2.101 34.006 31.823 0.137 0.000 0.995 452 V HN 1.102 nan 8.190 nan 0.000 0.429 453 S N 2.518 118.228 115.700 0.017 0.000 2.655 453 S HA 0.820 5.290 4.470 -0.000 0.000 0.266 453 S C -0.507 174.048 174.600 -0.076 0.000 1.149 453 S CA -0.289 57.805 58.200 -0.177 0.000 0.818 453 S CB 1.535 64.489 63.200 -0.410 0.000 1.130 453 S HN 1.232 nan 8.310 nan 0.000 0.476 454 G N -0.493 108.240 108.800 -0.111 0.000 2.452 454 G HA2 0.797 4.757 3.960 -0.000 0.000 0.324 454 G HA3 0.797 4.757 3.960 -0.000 0.000 0.324 454 G C -0.756 174.111 174.900 -0.055 0.000 1.214 454 G CA -0.538 44.528 45.100 -0.056 0.000 0.947 454 G HN 1.353 nan 8.290 nan 0.000 0.478 455 A N 2.084 124.892 122.820 -0.021 0.000 2.398 455 A HA 0.658 4.978 4.320 -0.000 0.000 0.301 455 A C 0.637 178.217 177.584 -0.007 0.000 1.041 455 A CA -0.617 51.411 52.037 -0.015 0.000 0.711 455 A CB 0.654 19.662 19.000 0.012 0.000 1.240 455 A HN 1.473 nan 8.150 nan 0.000 0.420 456 L N 0.434 121.649 121.223 -0.013 0.000 3.976 456 L HA -0.234 4.106 4.340 -0.000 0.000 0.418 456 L C 0.345 177.209 176.870 -0.009 0.000 1.177 456 L CA 0.847 55.681 54.840 -0.009 0.000 0.968 456 L CB -2.608 39.450 42.059 -0.001 0.000 1.933 456 L HN 0.937 nan 8.230 nan 0.000 0.976 457 V N -3.114 116.791 119.914 -0.015 0.000 2.914 457 V HA 0.923 5.043 4.120 -0.000 0.000 0.314 457 V C -1.923 174.159 176.094 -0.021 0.000 1.084 457 V CA -1.441 60.850 62.300 -0.014 0.000 0.963 457 V CB 1.889 33.706 31.823 -0.011 0.000 1.025 457 V HN 0.093 nan 8.190 nan 0.000 0.432 458 P HA 0.358 nan 4.420 nan 0.000 0.284 458 P C 1.011 178.297 177.300 -0.023 0.000 1.258 458 P CA -0.064 63.023 63.100 -0.021 0.000 0.824 458 P CB 1.860 33.550 31.700 -0.017 0.000 1.038 459 S N 2.368 118.052 115.700 -0.027 0.000 2.574 459 S HA -0.292 4.178 4.470 -0.000 0.000 0.307 459 S C 2.046 176.633 174.600 -0.022 0.000 1.244 459 S CA 2.447 60.630 58.200 -0.028 0.000 1.144 459 S CB -1.264 61.921 63.200 -0.025 0.000 1.130 459 S HN 0.835 nan 8.310 nan 0.000 0.444 460 G N -0.028 108.763 108.800 -0.015 0.000 2.485 460 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.221 460 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.221 460 G C 0.498 175.394 174.900 -0.007 0.000 1.115 460 G CA 1.461 46.556 45.100 -0.009 0.000 0.751 460 G HN 0.672 nan 8.290 nan 0.000 0.567 461 T N -0.831 113.717 114.554 -0.010 0.000 2.824 461 T HA 0.532 4.882 4.350 -0.000 0.000 0.282 461 T C -0.751 173.945 174.700 -0.007 0.000 0.993 461 T CA -0.600 61.498 62.100 -0.004 0.000 0.967 461 T CB 2.126 70.993 68.868 -0.002 0.000 0.960 461 T HN -0.131 nan 8.240 nan 0.000 0.441 462 T N 2.826 117.383 114.554 0.004 0.000 2.781 462 T HA 0.304 4.654 4.350 -0.000 0.000 0.305 462 T C 1.247 175.958 174.700 0.019 0.000 1.001 462 T CA -0.739 61.366 62.100 0.007 0.000 0.950 462 T CB 0.024 68.903 68.868 0.020 0.000 0.955 462 T HN 0.864 nan 8.240 nan 0.000 0.471 463 N N 1.437 120.148 118.700 0.019 0.000 2.317 463 N HA 0.033 4.773 4.740 -0.000 0.000 0.199 463 N C 0.782 176.318 175.510 0.045 0.000 1.145 463 N CA -0.423 52.643 53.050 0.028 0.000 0.882 463 N CB 0.672 39.171 38.487 0.020 0.000 1.113 463 N HN 0.507 nan 8.380 nan 0.000 0.486 464 T N -1.074 113.518 114.554 0.064 0.000 2.930 464 T HA 0.798 5.148 4.350 -0.000 0.000 0.290 464 T C -1.317 173.466 174.700 0.139 0.000 1.052 464 T CA -0.570 61.593 62.100 0.105 0.000 1.017 464 T CB 2.162 71.118 68.868 0.147 0.000 1.137 464 T HN 0.274 nan 8.240 nan 0.000 0.511 465 A N 1.281 124.191 122.820 0.150 0.000 2.513 465 A HA 0.701 5.021 4.320 -0.000 0.000 0.296 465 A C -0.568 177.069 177.584 0.088 0.000 1.052 465 A CA -0.682 51.438 52.037 0.139 0.000 0.714 465 A CB 1.578 20.625 19.000 0.078 0.000 1.279 465 A HN 0.972 nan 8.150 nan 0.000 0.397 466 S N 0.559 116.290 115.700 0.052 0.000 2.542 466 S HA 0.744 5.214 4.470 -0.000 0.000 0.293 466 S C -0.989 173.576 174.600 -0.058 0.000 1.089 466 S CA -0.367 57.761 58.200 -0.120 0.000 0.961 466 S CB 1.504 64.398 63.200 -0.510 0.000 1.062 466 S HN 1.094 nan 8.310 nan 0.000 0.483 467 V N 4.488 124.303 119.914 -0.165 0.000 2.435 467 V HA 0.569 4.689 4.120 -0.000 0.000 0.290 467 V C -1.016 174.894 176.094 -0.307 0.000 1.030 467 V CA -0.507 61.725 62.300 -0.113 0.000 0.881 467 V CB 1.310 33.073 31.823 -0.100 0.000 0.983 467 V HN 0.954 nan 8.190 nan 0.000 0.445 468 H N 1.467 120.459 119.070 -0.129 0.000 2.851 468 H HA 0.685 5.241 4.556 0.000 0.000 0.372 468 H C -0.867 174.418 175.328 -0.073 0.000 1.158 468 H CA -0.568 55.411 56.048 -0.115 0.000 1.159 468 H CB 2.123 31.800 29.762 -0.142 0.000 1.757 468 H HN 0.421 nan 8.280 nan 0.000 0.546 469 V N 3.858 123.805 119.914 0.054 0.000 2.435 469 V HA 0.251 4.371 4.120 -0.000 0.000 0.290 469 V C 0.313 176.427 176.094 0.033 0.000 1.030 469 V CA -0.661 61.656 62.300 0.028 0.000 0.881 469 V CB 1.248 33.074 31.823 0.005 0.000 0.983 469 V HN 0.525 nan 8.190 nan 0.000 0.445 470 L N 0.000 121.233 121.223 0.017 0.000 2.949 470 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 470 L CA 0.000 54.843 54.840 0.004 0.000 0.813 470 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 470 L HN 0.000 nan 8.230 nan 0.000 0.502