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 1r0l_1_D DATA FIRST_RESID 3 DATA SEQUENCE QPRTVTVLGA TGSIGHSTLD LIERNLDRYQ VIALTANRNV KDLADAAKRT DATA SEQUENCE NAKRAVIADP SLYNDLKEAL AGSSVEAAAG ADALVEAAMM GADWTMAAII DATA SEQUENCE GCAGLKATLA AIRKGKTVAL ANKESLVSAG GLMIDAVREH GTTLLPVDSE DATA SEQUENCE HNAIFQCFPH HNRDYVRRII ITASGGPFRT TSLAEMATVT PERAVQHXXX DATA SEQUENCE XXXAKISIDS ATMMNKGLEL IEAFHLFQIP LEKFEILVHP QSVIHSMVEY DATA SEQUENCE LDGSILAQIG SPDMRTPIGH TLAWPKRMET PAESLDFTKL RQMDFEAPDY DATA SEQUENCE ERFPALTLAM ESIKSGGARP AVMNAANEIA VAAFLDKKIG FLDIAKIVEK DATA SEQUENCE TLDHYTPATP SSLEDVFAID NEARIQAAAL MESL 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.974 176.000 -0.044 0.000 1.003 3 Q CA 0.000 55.783 55.803 -0.032 0.000 1.022 3 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 4 P HA 0.006 nan 4.420 nan 0.000 0.261 4 P C -0.868 176.437 177.300 0.008 0.000 1.183 4 P CA 0.093 63.166 63.100 -0.044 0.000 0.761 4 P CB 0.517 32.207 31.700 -0.017 0.000 0.785 5 R N 2.667 123.183 120.500 0.028 0.000 2.234 5 R HA 0.235 4.575 4.340 0.000 0.000 0.324 5 R C 0.006 176.431 176.300 0.208 0.000 1.054 5 R CA -0.397 55.782 56.100 0.130 0.000 0.912 5 R CB 0.392 30.797 30.300 0.174 0.000 1.030 5 R HN 0.564 nan 8.270 nan 0.000 0.455 6 T N 0.735 115.384 114.554 0.158 0.000 2.916 6 T HA 0.262 4.612 4.350 0.000 0.000 0.303 6 T C 0.161 174.977 174.700 0.194 0.000 1.025 6 T CA -0.660 61.530 62.100 0.151 0.000 1.142 6 T CB 1.058 69.990 68.868 0.107 0.000 0.947 6 T HN 0.208 nan 8.240 nan 0.000 0.544 7 V N 2.893 122.912 119.914 0.176 0.000 2.823 7 V HA 0.696 4.816 4.120 0.000 0.000 0.312 7 V C 0.155 176.339 176.094 0.149 0.000 1.072 7 V CA -0.820 61.608 62.300 0.214 0.000 0.937 7 V CB 2.511 34.415 31.823 0.136 0.000 1.013 7 V HN 1.157 nan 8.190 nan 0.000 0.430 8 T N 2.637 117.275 114.554 0.139 0.000 2.912 8 T HA 0.640 4.991 4.350 0.000 0.000 0.299 8 T C -1.145 173.563 174.700 0.013 0.000 1.052 8 T CA -0.397 61.734 62.100 0.052 0.000 0.996 8 T CB 1.918 70.791 68.868 0.008 0.000 1.070 8 T HN 0.381 nan 8.240 nan 0.000 0.465 9 V N 4.474 124.394 119.914 0.010 0.000 2.443 9 V HA 0.434 4.554 4.120 0.000 0.000 0.293 9 V C -0.521 175.558 176.094 -0.025 0.000 1.021 9 V CA -0.811 61.481 62.300 -0.013 0.000 0.848 9 V CB 1.436 33.280 31.823 0.035 0.000 0.998 9 V HN 0.708 nan 8.190 nan 0.000 0.424 10 L N 4.671 125.861 121.223 -0.055 0.000 2.261 10 L HA 0.675 5.015 4.340 0.000 0.000 0.289 10 L C 1.069 177.921 176.870 -0.029 0.000 1.059 10 L CA -0.065 54.750 54.840 -0.041 0.000 0.816 10 L CB 0.858 42.881 42.059 -0.060 0.000 1.191 10 L HN 0.943 nan 8.230 nan 0.000 0.431 11 G N 2.497 111.291 108.800 -0.011 0.000 2.414 11 G HA2 -0.163 3.797 3.960 0.000 0.000 0.256 11 G HA3 -0.163 3.797 3.960 0.000 0.000 0.256 11 G C 0.639 175.547 174.900 0.012 0.000 1.128 11 G CA -0.028 45.072 45.100 -0.001 0.000 0.944 11 G HN 0.853 nan 8.290 nan 0.000 0.500 12 A N -0.288 122.543 122.820 0.019 0.000 2.206 12 A HA 0.380 4.700 4.320 0.000 0.000 0.211 12 A C 2.238 179.857 177.584 0.058 0.000 1.158 12 A CA 2.230 54.288 52.037 0.035 0.000 0.761 12 A CB -0.203 18.815 19.000 0.030 0.000 0.801 12 A HN 1.635 nan 8.150 nan 0.000 0.473 13 T N -3.788 110.796 114.554 0.050 0.000 3.092 13 T HA 0.444 4.794 4.350 0.000 0.000 0.258 13 T C 0.906 175.636 174.700 0.049 0.000 1.031 13 T CA 0.324 62.462 62.100 0.064 0.000 0.925 13 T CB 0.306 69.198 68.868 0.040 0.000 1.036 13 T HN 0.295 nan 8.240 nan 0.000 0.544 14 G N 1.486 110.312 108.800 0.044 0.000 2.543 14 G HA2 0.424 4.384 3.960 0.000 0.000 0.267 14 G HA3 0.424 4.384 3.960 0.000 0.000 0.267 14 G C 1.170 176.094 174.900 0.042 0.000 1.406 14 G CA 0.026 45.139 45.100 0.022 0.000 1.048 14 G HN 0.285 nan 8.290 nan 0.000 0.548 15 S N -0.847 114.865 115.700 0.020 0.000 2.355 15 S HA -0.090 4.380 4.470 0.000 0.000 0.222 15 S C 2.234 176.884 174.600 0.083 0.000 1.031 15 S CA 0.956 59.178 58.200 0.037 0.000 0.993 15 S CB -0.268 62.937 63.200 0.007 0.000 0.859 15 S HN 0.312 nan 8.310 nan 0.000 0.453 16 I N 2.883 123.487 120.570 0.056 0.000 2.179 16 I HA -0.062 4.108 4.170 0.000 0.000 0.242 16 I C 2.886 179.048 176.117 0.076 0.000 1.088 16 I CA 1.556 62.891 61.300 0.058 0.000 1.357 16 I CB -2.175 35.845 38.000 0.033 0.000 1.051 16 I HN 0.499 nan 8.210 nan 0.000 0.409 17 G N -0.483 108.361 108.800 0.073 0.000 2.418 17 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 17 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 17 G C 1.634 176.590 174.900 0.093 0.000 1.158 17 G CA 1.140 46.284 45.100 0.074 0.000 0.771 17 G HN 0.399 nan 8.290 nan 0.000 0.545 18 H N 1.031 120.112 119.070 0.019 0.000 2.270 18 H HA -0.037 4.518 4.556 -0.000 0.000 0.299 18 H C 2.902 178.244 175.328 0.022 0.000 1.077 18 H CA 2.016 58.075 56.048 0.018 0.000 1.294 18 H CB -0.111 29.658 29.762 0.012 0.000 1.371 18 H HN 0.294 nan 8.280 nan 0.000 0.491 19 S N -0.806 114.963 115.700 0.115 0.000 2.383 19 S HA -0.191 4.279 4.470 0.000 0.000 0.229 19 S C 2.114 176.724 174.600 0.015 0.000 1.030 19 S CA 1.574 59.807 58.200 0.055 0.000 1.002 19 S CB -0.372 62.874 63.200 0.078 0.000 0.829 19 S HN 0.556 nan 8.310 nan 0.000 0.467 20 T N 2.684 117.261 114.554 0.037 0.000 2.737 20 T HA 0.056 4.406 4.350 0.000 0.000 0.265 20 T C 1.747 176.436 174.700 -0.017 0.000 1.038 20 T CA 0.958 63.086 62.100 0.047 0.000 1.144 20 T CB -0.404 68.534 68.868 0.118 0.000 0.866 20 T HN 0.256 nan 8.240 nan 0.000 0.434 21 L N 0.893 122.093 121.223 -0.039 0.000 2.201 21 L HA -0.084 4.257 4.340 0.000 0.000 0.212 21 L C 2.468 179.280 176.870 -0.096 0.000 1.105 21 L CA 1.136 55.934 54.840 -0.069 0.000 0.775 21 L CB -0.480 41.529 42.059 -0.082 0.000 0.913 21 L HN 0.268 nan 8.230 nan 0.000 0.440 22 D N 0.295 120.619 120.400 -0.127 0.000 2.149 22 D HA -0.196 4.444 4.640 0.000 0.000 0.198 22 D C 2.174 178.445 176.300 -0.050 0.000 0.990 22 D CA 1.319 55.255 54.000 -0.107 0.000 0.839 22 D CB 0.078 40.819 40.800 -0.099 0.000 0.948 22 D HN 0.243 nan 8.370 nan 0.000 0.460 23 L N -0.175 121.021 121.223 -0.044 0.000 2.209 23 L HA 0.047 4.387 4.340 0.000 0.000 0.207 23 L C 2.459 179.320 176.870 -0.016 0.000 1.094 23 L CA 0.304 55.128 54.840 -0.027 0.000 0.790 23 L CB -0.229 41.804 42.059 -0.043 0.000 0.932 23 L HN 0.136 nan 8.230 nan 0.000 0.447 24 I N 0.116 120.645 120.570 -0.069 0.000 2.202 24 I HA -0.241 3.929 4.170 0.000 0.000 0.242 24 I C 2.293 178.450 176.117 0.066 0.000 1.091 24 I CA 1.385 62.660 61.300 -0.043 0.000 1.368 24 I CB -0.218 37.707 38.000 -0.124 0.000 1.058 24 I HN 0.278 nan 8.210 nan 0.000 0.410 25 E N 0.605 120.813 120.200 0.013 0.000 2.204 25 E HA -0.174 4.176 4.350 0.000 0.000 0.194 25 E C 2.182 178.795 176.600 0.021 0.000 0.989 25 E CA 0.696 57.105 56.400 0.015 0.000 0.824 25 E CB -0.039 29.652 29.700 -0.014 0.000 0.756 25 E HN 0.432 nan 8.360 nan 0.000 0.477 26 R N 0.547 121.061 120.500 0.022 0.000 2.236 26 R HA 0.066 4.406 4.340 0.000 0.000 0.208 26 R C 0.674 176.990 176.300 0.027 0.000 1.036 26 R CA 0.630 56.742 56.100 0.019 0.000 1.001 26 R CB 0.202 30.512 30.300 0.016 0.000 0.896 26 R HN 0.101 nan 8.270 nan 0.000 0.464 27 N N 0.291 119.027 118.700 0.060 0.000 2.517 27 N HA 0.009 4.749 4.740 0.000 0.000 0.285 27 N C 0.224 175.757 175.510 0.039 0.000 1.528 27 N CA -0.074 52.993 53.050 0.029 0.000 0.892 27 N CB 1.052 39.561 38.487 0.036 0.000 1.356 27 N HN 0.003 nan 8.380 nan 0.000 0.495 28 L N 2.274 123.530 121.223 0.055 0.000 2.263 28 L HA -0.171 4.169 4.340 0.000 0.000 0.216 28 L C 2.025 178.897 176.870 0.005 0.000 1.111 28 L CA 1.799 56.676 54.840 0.062 0.000 0.773 28 L CB -0.371 41.712 42.059 0.039 0.000 0.906 28 L HN 0.305 nan 8.230 nan 0.000 0.439 29 D N -0.433 119.941 120.400 -0.043 0.000 2.219 29 D HA -0.246 4.394 4.640 0.000 0.000 0.205 29 D C 1.602 177.820 176.300 -0.135 0.000 0.970 29 D CA 1.247 55.204 54.000 -0.071 0.000 0.851 29 D CB -0.229 40.531 40.800 -0.067 0.000 0.943 29 D HN 0.551 nan 8.370 nan 0.000 0.488 30 R N -1.078 119.261 120.500 -0.269 0.000 2.362 30 R HA 0.234 4.574 4.340 0.000 0.000 0.227 30 R C -0.136 175.817 176.300 -0.577 0.000 0.905 30 R CA -0.303 55.528 56.100 -0.449 0.000 1.067 30 R CB -0.183 29.754 30.300 -0.606 0.000 1.078 30 R HN 0.143 nan 8.270 nan 0.000 0.516 31 Y N 1.081 121.356 120.300 -0.042 0.000 2.425 31 Y HA 0.286 4.836 4.550 -0.000 0.000 0.344 31 Y C -0.436 175.458 175.900 -0.011 0.000 0.969 31 Y CA -1.262 56.817 58.100 -0.035 0.000 1.052 31 Y CB 2.389 40.815 38.460 -0.057 0.000 1.215 31 Y HN -0.087 nan 8.280 nan 0.000 0.451 32 Q N 3.051 122.956 119.800 0.176 0.000 2.413 32 Q HA 0.464 4.804 4.340 0.000 0.000 0.258 32 Q C -1.721 174.344 176.000 0.108 0.000 1.037 32 Q CA -0.676 55.191 55.803 0.107 0.000 0.764 32 Q CB 1.168 29.950 28.738 0.073 0.000 1.217 32 Q HN 0.623 nan 8.270 nan 0.000 0.490 33 V N 6.253 126.221 119.914 0.091 0.000 2.485 33 V HA -0.039 4.081 4.120 0.000 0.000 0.287 33 V C 1.183 177.313 176.094 0.060 0.000 1.022 33 V CA 0.095 62.440 62.300 0.075 0.000 1.067 33 V CB 0.265 32.122 31.823 0.057 0.000 0.967 33 V HN 0.850 nan 8.190 nan 0.000 0.479 34 I N 3.644 124.250 120.570 0.061 0.000 2.405 34 I HA 0.273 4.443 4.170 0.000 0.000 0.236 34 I C 1.105 177.243 176.117 0.036 0.000 1.071 34 I CA 1.129 62.457 61.300 0.047 0.000 1.398 34 I CB -0.606 37.423 38.000 0.048 0.000 1.162 34 I HN 0.663 nan 8.210 nan 0.000 0.432 35 A N 1.307 124.147 122.820 0.033 0.000 2.386 35 A HA 0.766 5.086 4.320 0.000 0.000 0.311 35 A C -0.927 176.670 177.584 0.022 0.000 1.068 35 A CA -0.394 51.657 52.037 0.023 0.000 0.743 35 A CB 1.754 20.764 19.000 0.016 0.000 1.258 35 A HN 0.220 nan 8.150 nan 0.000 0.429 36 L N 1.325 122.560 121.223 0.019 0.000 2.381 36 L HA 0.794 5.134 4.340 0.000 0.000 0.268 36 L C 0.130 177.008 176.870 0.014 0.000 0.997 36 L CA -0.588 54.263 54.840 0.018 0.000 0.818 36 L CB 2.587 44.659 42.059 0.020 0.000 1.310 36 L HN 0.934 nan 8.230 nan 0.000 0.416 37 T N -0.067 114.493 114.554 0.011 0.000 2.903 37 T HA 0.920 5.271 4.350 0.000 0.000 0.299 37 T C -0.903 173.804 174.700 0.011 0.000 1.093 37 T CA -0.365 61.741 62.100 0.010 0.000 1.002 37 T CB 2.504 71.374 68.868 0.004 0.000 1.127 37 T HN 0.873 nan 8.240 nan 0.000 0.488 38 A N 1.456 124.283 122.820 0.012 0.000 2.568 38 A HA 0.690 5.010 4.320 0.000 0.000 0.291 38 A C 0.377 177.967 177.584 0.010 0.000 1.159 38 A CA -0.535 51.508 52.037 0.011 0.000 0.679 38 A CB 1.060 20.069 19.000 0.014 0.000 1.285 38 A HN 0.994 nan 8.150 nan 0.000 0.428 39 N N -1.371 117.333 118.700 0.007 0.000 2.513 39 N HA 0.116 4.856 4.740 0.000 0.000 0.196 39 N C 1.242 176.756 175.510 0.007 0.000 1.041 39 N CA 0.200 53.253 53.050 0.005 0.000 0.916 39 N CB 0.300 38.787 38.487 -0.001 0.000 1.172 39 N HN 0.591 nan 8.380 nan 0.000 0.444 40 R N -0.351 120.151 120.500 0.004 0.000 2.556 40 R HA 0.179 4.519 4.340 0.000 0.000 0.276 40 R C -0.248 176.053 176.300 0.002 0.000 0.931 40 R CA -0.205 55.897 56.100 0.004 0.000 1.061 40 R CB 0.432 30.732 30.300 0.000 0.000 1.432 40 R HN 0.075 nan 8.270 nan 0.000 0.547 41 N N 1.954 120.656 118.700 0.003 0.000 3.050 41 N HA 0.005 4.745 4.740 0.000 0.000 0.289 41 N C 0.884 176.397 175.510 0.004 0.000 1.209 41 N CA 0.153 53.204 53.050 0.003 0.000 1.154 41 N CB 0.660 39.149 38.487 0.004 0.000 1.444 41 N HN -0.058 nan 8.380 nan 0.000 0.529 42 V N 1.908 121.823 119.914 0.001 0.000 2.469 42 V HA -0.227 3.893 4.120 0.000 0.000 0.251 42 V C 2.463 178.555 176.094 -0.004 0.000 1.064 42 V CA 1.520 63.818 62.300 -0.004 0.000 1.066 42 V CB -0.397 31.419 31.823 -0.011 0.000 0.667 42 V HN 0.570 nan 8.190 nan 0.000 0.461 43 K N 0.306 120.706 120.400 -0.001 0.000 1.973 43 K HA -0.215 4.105 4.320 0.000 0.000 0.210 43 K C 1.916 178.522 176.600 0.010 0.000 1.045 43 K CA 2.052 58.340 56.287 0.002 0.000 0.937 43 K CB -0.287 32.215 32.500 0.002 0.000 0.721 43 K HN 0.398 nan 8.250 nan 0.000 0.438 44 D N 1.132 121.542 120.400 0.018 0.000 2.123 44 D HA -0.189 4.451 4.640 0.000 0.000 0.196 44 D C 1.889 178.207 176.300 0.031 0.000 0.992 44 D CA 0.858 54.879 54.000 0.034 0.000 0.833 44 D CB -0.335 40.492 40.800 0.046 0.000 0.954 44 D HN 0.170 nan 8.370 nan 0.000 0.455 45 L N 0.934 122.170 121.223 0.021 0.000 1.989 45 L HA -0.145 4.196 4.340 0.000 0.000 0.211 45 L C 2.105 178.981 176.870 0.010 0.000 1.071 45 L CA 2.206 57.056 54.840 0.016 0.000 0.749 45 L CB -0.893 41.172 42.059 0.011 0.000 0.890 45 L HN 0.011 nan 8.230 nan 0.000 0.431 46 A N -0.886 121.935 122.820 0.002 0.000 1.933 46 A HA -0.260 4.060 4.320 0.000 0.000 0.218 46 A C 2.030 179.616 177.584 0.002 0.000 1.175 46 A CA 1.782 53.816 52.037 -0.004 0.000 0.628 46 A CB -1.052 17.939 19.000 -0.013 0.000 0.814 46 A HN 0.671 nan 8.150 nan 0.000 0.444 47 D N -0.079 120.326 120.400 0.008 0.000 2.084 47 D HA -0.055 4.585 4.640 0.000 0.000 0.194 47 D C 2.004 178.312 176.300 0.013 0.000 0.990 47 D CA 1.933 55.941 54.000 0.012 0.000 0.826 47 D CB -0.273 40.539 40.800 0.020 0.000 0.971 47 D HN 0.306 nan 8.370 nan 0.000 0.453 48 A N 0.570 123.400 122.820 0.017 0.000 1.908 48 A HA 0.015 4.335 4.320 0.000 0.000 0.218 48 A C 2.434 180.025 177.584 0.011 0.000 1.181 48 A CA 2.459 54.504 52.037 0.014 0.000 0.627 48 A CB -1.268 17.744 19.000 0.020 0.000 0.818 48 A HN 0.387 nan 8.150 nan 0.000 0.445 49 A N -0.002 122.825 122.820 0.011 0.000 1.865 49 A HA -0.212 4.108 4.320 0.000 0.000 0.217 49 A C 2.117 179.707 177.584 0.009 0.000 1.191 49 A CA 2.007 54.050 52.037 0.011 0.000 0.623 49 A CB -0.521 18.483 19.000 0.007 0.000 0.826 49 A HN 0.562 nan 8.150 nan 0.000 0.444 50 K N -0.708 119.696 120.400 0.006 0.000 2.057 50 K HA -0.111 4.209 4.320 0.000 0.000 0.207 50 K C 2.303 178.907 176.600 0.007 0.000 1.049 50 K CA 1.436 57.726 56.287 0.005 0.000 0.931 50 K CB -0.216 32.286 32.500 0.002 0.000 0.714 50 K HN 0.361 nan 8.250 nan 0.000 0.440 51 R N 0.292 120.796 120.500 0.007 0.000 2.105 51 R HA -0.112 4.228 4.340 0.000 0.000 0.239 51 R C 2.164 178.470 176.300 0.009 0.000 1.135 51 R CA 1.927 58.030 56.100 0.006 0.000 0.967 51 R CB -0.360 29.942 30.300 0.003 0.000 0.861 51 R HN 0.394 nan 8.270 nan 0.000 0.442 52 T N -3.157 111.405 114.554 0.013 0.000 3.069 52 T HA 0.047 4.397 4.350 0.000 0.000 0.252 52 T C 0.418 175.132 174.700 0.023 0.000 1.053 52 T CA -0.079 62.033 62.100 0.020 0.000 0.964 52 T CB -0.238 68.645 68.868 0.024 0.000 1.005 52 T HN 0.415 nan 8.240 nan 0.000 0.532 53 N N 0.910 119.620 118.700 0.017 0.000 2.725 53 N HA -0.194 4.547 4.740 0.000 0.000 0.251 53 N C 0.169 175.692 175.510 0.022 0.000 1.031 53 N CA -0.120 52.941 53.050 0.017 0.000 0.720 53 N CB -1.226 37.271 38.487 0.017 0.000 0.930 53 N HN 0.787 nan 8.380 nan 0.000 0.543 54 A N 0.705 123.538 122.820 0.022 0.000 2.386 54 A HA 0.107 4.428 4.320 0.000 0.000 0.246 54 A C 1.154 178.752 177.584 0.023 0.000 1.089 54 A CA 0.289 52.341 52.037 0.026 0.000 0.790 54 A CB 0.417 19.432 19.000 0.024 0.000 1.042 54 A HN 0.549 nan 8.150 nan 0.000 0.497 55 K N -0.557 119.858 120.400 0.026 0.000 2.186 55 K HA 0.045 4.365 4.320 0.000 0.000 0.202 55 K C 0.914 177.526 176.600 0.021 0.000 1.052 55 K CA 0.924 57.225 56.287 0.023 0.000 0.965 55 K CB 0.192 32.708 32.500 0.026 0.000 0.746 55 K HN 0.653 nan 8.250 nan 0.000 0.457 56 R N -0.432 120.081 120.500 0.022 0.000 2.643 56 R HA 0.482 4.822 4.340 0.000 0.000 0.269 56 R C -2.135 174.177 176.300 0.020 0.000 1.037 56 R CA -0.495 55.618 56.100 0.022 0.000 0.894 56 R CB 2.056 32.371 30.300 0.025 0.000 1.238 56 R HN 0.023 nan 8.270 nan 0.000 0.459 57 A N 2.722 125.553 122.820 0.018 0.000 2.371 57 A HA 0.673 4.993 4.320 0.000 0.000 0.311 57 A C -1.418 176.181 177.584 0.025 0.000 1.068 57 A CA -0.595 51.452 52.037 0.016 0.000 0.744 57 A CB 1.970 20.973 19.000 0.005 0.000 1.239 57 A HN 0.337 nan 8.150 nan 0.000 0.435 58 V N 3.138 123.068 119.914 0.028 0.000 2.483 58 V HA 0.413 4.533 4.120 0.000 0.000 0.297 58 V C -0.880 175.236 176.094 0.037 0.000 1.027 58 V CA -0.372 61.953 62.300 0.042 0.000 0.855 58 V CB 1.509 33.354 31.823 0.036 0.000 0.995 58 V HN 0.826 nan 8.190 nan 0.000 0.424 59 I N 4.210 124.811 120.570 0.052 0.000 2.321 59 I HA 0.639 4.809 4.170 0.000 0.000 0.291 59 I C 1.228 177.373 176.117 0.047 0.000 0.998 59 I CA 0.239 61.564 61.300 0.042 0.000 1.227 59 I CB 1.596 39.620 38.000 0.040 0.000 1.368 59 I HN 0.719 nan 8.210 nan 0.000 0.466 60 A N 5.194 128.030 122.820 0.027 0.000 1.851 60 A HA -0.165 4.155 4.320 0.000 0.000 0.216 60 A C 1.093 178.688 177.584 0.018 0.000 1.195 60 A CA 1.314 53.361 52.037 0.017 0.000 0.622 60 A CB -0.653 18.350 19.000 0.005 0.000 0.831 60 A HN 0.748 nan 8.150 nan 0.000 0.444 61 D N -0.147 120.265 120.400 0.018 0.000 2.412 61 D HA 0.148 4.788 4.640 0.000 0.000 0.257 61 D C -1.771 174.552 176.300 0.038 0.000 1.217 61 D CA -1.564 52.447 54.000 0.018 0.000 0.897 61 D CB 1.036 41.845 40.800 0.015 0.000 1.132 61 D HN 0.062 nan 8.370 nan 0.000 0.493 62 P HA -0.051 nan 4.420 nan 0.000 0.223 62 P C 1.138 178.473 177.300 0.059 0.000 1.151 62 P CA 0.564 63.683 63.100 0.033 0.000 0.787 62 P CB 0.306 31.998 31.700 -0.012 0.000 0.788 63 S N -0.077 115.648 115.700 0.041 0.000 2.399 63 S HA -0.070 4.400 4.470 0.000 0.000 0.231 63 S C 1.508 176.146 174.600 0.062 0.000 1.022 63 S CA 1.045 59.270 58.200 0.041 0.000 0.983 63 S CB -0.960 62.253 63.200 0.021 0.000 0.803 63 S HN 0.201 nan 8.310 nan 0.000 0.480 64 L N 0.402 121.665 121.223 0.066 0.000 2.627 64 L HA 0.193 4.533 4.340 0.000 0.000 0.232 64 L C 1.790 178.708 176.870 0.080 0.000 1.150 64 L CA 0.040 54.913 54.840 0.055 0.000 0.917 64 L CB -0.517 41.560 42.059 0.031 0.000 1.104 64 L HN 0.218 nan 8.230 nan 0.000 0.445 65 Y N 1.422 121.719 120.300 -0.005 0.000 2.114 65 Y HA -0.323 4.227 4.550 0.001 0.000 0.282 65 Y C 2.487 178.386 175.900 -0.002 0.000 1.165 65 Y CA 1.819 59.917 58.100 -0.004 0.000 1.148 65 Y CB -0.071 38.387 38.460 -0.004 0.000 0.972 65 Y HN 0.251 nan 8.280 nan 0.000 0.504 66 N N 0.411 119.114 118.700 0.005 0.000 2.166 66 N HA -0.167 4.573 4.740 0.000 0.000 0.186 66 N C 1.267 176.706 175.510 -0.118 0.000 1.019 66 N CA 1.571 54.566 53.050 -0.091 0.000 0.856 66 N CB -0.380 38.119 38.487 0.021 0.000 0.993 66 N HN 0.476 nan 8.380 nan 0.000 0.426 67 D N 0.796 121.156 120.400 -0.068 0.000 2.104 67 D HA -0.150 4.490 4.640 0.000 0.000 0.194 67 D C 2.042 178.289 176.300 -0.089 0.000 0.994 67 D CA 0.488 54.453 54.000 -0.058 0.000 0.830 67 D CB -0.494 40.289 40.800 -0.028 0.000 0.959 67 D HN 0.165 nan 8.370 nan 0.000 0.452 68 L N 1.217 122.369 121.223 -0.118 0.000 2.012 68 L HA -0.162 4.178 4.340 0.000 0.000 0.210 68 L C 2.062 178.828 176.870 -0.174 0.000 1.073 68 L CA 1.870 56.633 54.840 -0.128 0.000 0.748 68 L CB -0.470 41.512 42.059 -0.127 0.000 0.891 68 L HN -0.114 nan 8.230 nan 0.000 0.431 69 K N -0.695 119.527 120.400 -0.297 0.000 2.103 69 K HA -0.226 4.094 4.320 0.000 0.000 0.207 69 K C 1.962 178.471 176.600 -0.151 0.000 1.048 69 K CA 1.914 58.031 56.287 -0.284 0.000 0.930 69 K CB -0.057 32.182 32.500 -0.436 0.000 0.716 69 K HN 0.521 nan 8.250 nan 0.000 0.444 70 E N -0.353 119.773 120.200 -0.123 0.000 2.046 70 E HA -0.126 4.225 4.350 0.000 0.000 0.190 70 E C 1.913 178.479 176.600 -0.057 0.000 0.982 70 E CA 0.935 57.291 56.400 -0.073 0.000 0.800 70 E CB -0.078 29.588 29.700 -0.056 0.000 0.756 70 E HN 0.389 nan 8.360 nan 0.000 0.449 71 A N 0.840 123.625 122.820 -0.058 0.000 2.019 71 A HA -0.109 4.211 4.320 0.000 0.000 0.219 71 A C 1.795 179.357 177.584 -0.038 0.000 1.164 71 A CA 0.970 52.982 52.037 -0.041 0.000 0.644 71 A CB -0.292 18.686 19.000 -0.037 0.000 0.805 71 A HN 0.155 nan 8.150 nan 0.000 0.449 72 L N -0.174 121.019 121.223 -0.051 0.000 2.791 72 L HA 0.303 4.643 4.340 0.000 0.000 0.239 72 L C 0.855 177.703 176.870 -0.037 0.000 1.203 72 L CA -0.451 54.365 54.840 -0.040 0.000 1.002 72 L CB -0.170 41.862 42.059 -0.046 0.000 1.295 72 L HN 0.335 nan 8.230 nan 0.000 0.504 73 A N -0.064 122.734 122.820 -0.036 0.000 2.477 73 A HA 0.446 4.766 4.320 0.000 0.000 0.246 73 A C 1.479 179.051 177.584 -0.019 0.000 1.078 73 A CA 0.728 52.748 52.037 -0.029 0.000 0.770 73 A CB 0.080 19.064 19.000 -0.027 0.000 1.011 73 A HN 0.629 nan 8.150 nan 0.000 0.494 74 G N 1.044 109.835 108.800 -0.014 0.000 2.212 74 G HA2 -0.243 3.717 3.960 0.000 0.000 0.266 74 G HA3 -0.243 3.717 3.960 0.000 0.000 0.266 74 G C 0.731 175.626 174.900 -0.008 0.000 0.978 74 G CA 0.943 46.038 45.100 -0.009 0.000 0.632 74 G HN 1.673 nan 8.290 nan 0.000 0.537 75 S N -0.273 115.420 115.700 -0.010 0.000 2.652 75 S HA 0.624 5.094 4.470 0.000 0.000 0.270 75 S C 1.720 176.317 174.600 -0.005 0.000 1.243 75 S CA 0.786 58.982 58.200 -0.007 0.000 0.999 75 S CB 1.303 64.497 63.200 -0.010 0.000 0.973 75 S HN 1.260 nan 8.310 nan 0.000 0.544 76 S N 1.518 117.217 115.700 -0.000 0.000 2.548 76 S HA 0.157 4.627 4.470 0.000 0.000 0.215 76 S C 0.271 174.873 174.600 0.004 0.000 0.976 76 S CA -0.311 57.891 58.200 0.003 0.000 0.908 76 S CB -0.329 62.874 63.200 0.006 0.000 0.781 76 S HN 0.458 nan 8.310 nan 0.000 0.519 77 V N 3.121 123.036 119.914 0.002 0.000 2.521 77 V HA 0.190 4.310 4.120 0.000 0.000 0.286 77 V C 0.433 176.528 176.094 0.001 0.000 1.034 77 V CA -0.308 61.993 62.300 0.003 0.000 1.045 77 V CB 0.299 32.122 31.823 0.000 0.000 0.974 77 V HN 0.456 nan 8.190 nan 0.000 0.480 78 E N 2.614 122.819 120.200 0.009 0.000 2.390 78 E HA 0.569 4.919 4.350 0.000 0.000 0.261 78 E C -0.016 176.591 176.600 0.013 0.000 1.076 78 E CA -0.229 56.181 56.400 0.015 0.000 0.905 78 E CB 1.009 30.726 29.700 0.027 0.000 0.984 78 E HN 0.850 nan 8.360 nan 0.000 0.427 79 A N 1.195 124.024 122.820 0.015 0.000 2.355 79 A HA 0.817 5.137 4.320 0.000 0.000 0.324 79 A C -1.012 176.652 177.584 0.134 0.000 1.117 79 A CA -0.258 51.781 52.037 0.002 0.000 0.785 79 A CB 1.543 20.460 19.000 -0.138 0.000 1.254 79 A HN 0.591 nan 8.150 nan 0.000 0.453 80 A N 0.100 123.026 122.820 0.175 0.000 2.612 80 A HA 0.965 5.285 4.320 0.000 0.000 0.293 80 A C -0.580 177.163 177.584 0.265 0.000 1.075 80 A CA 0.047 52.254 52.037 0.282 0.000 0.680 80 A CB 1.099 20.179 19.000 0.132 0.000 1.279 80 A HN 2.619 nan 8.150 nan 0.000 0.411 81 A N -0.423 122.538 122.820 0.235 0.000 2.594 81 A HA 1.085 5.405 4.320 0.000 0.000 0.291 81 A C 0.199 177.807 177.584 0.040 0.000 1.105 81 A CA 0.131 52.264 52.037 0.160 0.000 0.694 81 A CB 1.059 20.230 19.000 0.284 0.000 1.291 81 A HN 2.975 nan 8.150 nan 0.000 0.410 82 G N -1.504 107.311 108.800 0.026 0.000 2.619 82 G HA2 0.447 4.407 3.960 0.000 0.000 0.686 82 G HA3 0.447 4.407 3.960 0.000 0.000 0.686 82 G C 0.730 175.627 174.900 -0.006 0.000 1.256 82 G CA 0.372 45.468 45.100 -0.006 0.000 0.826 82 G HN 2.190 nan 8.290 nan 0.000 0.619 83 A N -0.121 122.689 122.820 -0.016 0.000 1.883 83 A HA -0.007 4.313 4.320 0.000 0.000 0.217 83 A C 2.054 179.633 177.584 -0.009 0.000 1.186 83 A CA 2.605 54.633 52.037 -0.016 0.000 0.624 83 A CB -0.466 18.517 19.000 -0.029 0.000 0.822 83 A HN 0.779 nan 8.150 nan 0.000 0.444 84 D N 0.107 120.500 120.400 -0.012 0.000 2.144 84 D HA -0.069 4.572 4.640 0.000 0.000 0.199 84 D C 2.187 178.484 176.300 -0.005 0.000 0.984 84 D CA 1.446 55.441 54.000 -0.009 0.000 0.834 84 D CB -0.453 40.338 40.800 -0.015 0.000 0.955 84 D HN 0.448 nan 8.370 nan 0.000 0.465 85 A N 0.860 123.678 122.820 -0.004 0.000 1.978 85 A HA -0.132 4.188 4.320 0.000 0.000 0.220 85 A C 2.397 179.985 177.584 0.007 0.000 1.170 85 A CA 0.824 52.865 52.037 0.006 0.000 0.636 85 A CB -0.665 18.348 19.000 0.021 0.000 0.810 85 A HN 0.195 nan 8.150 nan 0.000 0.448 86 L N -0.840 120.386 121.223 0.004 0.000 2.027 86 L HA -0.155 4.185 4.340 0.000 0.000 0.206 86 L C 2.535 179.401 176.870 -0.007 0.000 1.074 86 L CA 1.177 56.016 54.840 -0.000 0.000 0.745 86 L CB -0.765 41.293 42.059 -0.002 0.000 0.898 86 L HN 0.233 nan 8.230 nan 0.000 0.433 87 V N 0.071 119.982 119.914 -0.006 0.000 2.287 87 V HA -0.296 3.824 4.120 0.000 0.000 0.248 87 V C 2.406 178.492 176.094 -0.014 0.000 1.053 87 V CA 1.925 64.219 62.300 -0.010 0.000 1.027 87 V CB -0.547 31.274 31.823 -0.004 0.000 0.646 87 V HN 0.463 nan 8.190 nan 0.000 0.447 88 E N 0.177 120.372 120.200 -0.008 0.000 2.118 88 E HA -0.215 4.135 4.350 0.000 0.000 0.195 88 E C 2.293 178.889 176.600 -0.006 0.000 0.992 88 E CA 1.338 57.735 56.400 -0.006 0.000 0.804 88 E CB -0.342 29.358 29.700 -0.001 0.000 0.741 88 E HN 0.622 nan 8.360 nan 0.000 0.458 89 A N 1.313 124.131 122.820 -0.004 0.000 1.930 89 A HA -0.028 4.292 4.320 0.000 0.000 0.217 89 A C 2.337 179.913 177.584 -0.014 0.000 1.175 89 A CA 1.391 53.427 52.037 -0.003 0.000 0.627 89 A CB -0.438 18.563 19.000 0.002 0.000 0.815 89 A HN 0.278 nan 8.150 nan 0.000 0.443 90 A N -1.009 121.796 122.820 -0.025 0.000 2.172 90 A HA 0.091 4.412 4.320 0.000 0.000 0.216 90 A C 1.925 179.483 177.584 -0.044 0.000 1.154 90 A CA 1.348 53.359 52.037 -0.043 0.000 0.701 90 A CB -0.481 18.487 19.000 -0.053 0.000 0.789 90 A HN 0.528 nan 8.150 nan 0.000 0.465 91 M N -1.423 118.158 119.600 -0.032 0.000 2.371 91 M HA 0.251 4.731 4.480 0.000 0.000 0.246 91 M C 1.442 177.732 176.300 -0.016 0.000 1.103 91 M CA 0.066 55.348 55.300 -0.030 0.000 1.010 91 M CB 0.008 32.592 32.600 -0.027 0.000 1.457 91 M HN 0.325 nan 8.290 nan 0.000 0.486 92 M N 0.069 119.664 119.600 -0.008 0.000 2.539 92 M HA -0.038 4.442 4.480 0.000 0.000 0.261 92 M C 1.236 177.541 176.300 0.008 0.000 1.069 92 M CA 1.375 56.677 55.300 0.003 0.000 1.081 92 M CB -0.254 32.352 32.600 0.009 0.000 1.412 92 M HN 0.602 nan 8.290 nan 0.000 0.482 93 G N 0.116 108.918 108.800 0.004 0.000 2.148 93 G HA2 -0.123 3.837 3.960 0.000 0.000 0.203 93 G HA3 -0.123 3.837 3.960 0.000 0.000 0.203 93 G C 0.126 175.044 174.900 0.029 0.000 0.993 93 G CA -0.152 44.956 45.100 0.013 0.000 0.661 93 G HN 0.709 nan 8.290 nan 0.000 0.518 94 A N 0.084 122.922 122.820 0.030 0.000 2.540 94 A HA 0.479 4.799 4.320 0.000 0.000 0.239 94 A C 1.170 178.800 177.584 0.076 0.000 1.061 94 A CA 1.321 53.394 52.037 0.060 0.000 0.758 94 A CB 0.181 19.216 19.000 0.057 0.000 0.991 94 A HN 0.528 nan 8.150 nan 0.000 0.502 95 D N 0.900 121.375 120.400 0.125 0.000 2.183 95 D HA -0.046 4.594 4.640 0.000 0.000 0.203 95 D C 0.087 176.518 176.300 0.218 0.000 0.969 95 D CA 1.048 55.138 54.000 0.150 0.000 0.842 95 D CB 0.130 41.028 40.800 0.163 0.000 0.957 95 D HN 0.592 nan 8.370 nan 0.000 0.484 96 W N 0.309 121.620 121.300 0.018 0.000 2.683 96 W HA 0.479 5.139 4.660 -0.000 0.000 0.329 96 W C -1.358 175.141 176.519 -0.034 0.000 1.037 96 W CA -0.602 56.740 57.345 -0.006 0.000 1.232 96 W CB 1.768 31.221 29.460 -0.011 0.000 1.390 96 W HN -0.407 nan 8.180 nan 0.000 0.465 97 T N 6.753 120.965 114.554 -0.569 0.000 2.841 97 T HA 0.330 4.680 4.350 0.000 0.000 0.285 97 T C -0.742 173.431 174.700 -0.877 0.000 0.991 97 T CA -0.635 61.148 62.100 -0.529 0.000 0.966 97 T CB 1.016 69.709 68.868 -0.292 0.000 0.962 97 T HN 0.390 nan 8.240 nan 0.000 0.438 98 M N 4.253 123.410 119.600 -0.738 0.000 2.063 98 M HA 0.652 5.132 4.480 0.000 0.000 0.348 98 M C -0.267 175.851 176.300 -0.303 0.000 1.180 98 M CA -0.914 54.023 55.300 -0.604 0.000 1.059 98 M CB 0.005 32.389 32.600 -0.359 0.000 1.544 98 M HN 0.565 nan 8.290 nan 0.000 0.447 99 A N 4.790 127.450 122.820 -0.267 0.000 2.650 99 A HA 0.696 5.016 4.320 0.000 0.000 0.320 99 A C 0.591 178.107 177.584 -0.112 0.000 1.466 99 A CA 0.009 51.947 52.037 -0.166 0.000 1.099 99 A CB -0.622 18.281 19.000 -0.162 0.000 1.136 99 A HN 1.114 nan 8.150 nan 0.000 0.532 100 A N 3.041 125.814 122.820 -0.079 0.000 2.508 100 A HA 0.423 4.743 4.320 0.000 0.000 0.257 100 A C 0.388 177.956 177.584 -0.027 0.000 1.226 100 A CA -0.107 51.903 52.037 -0.044 0.000 0.947 100 A CB -0.012 18.972 19.000 -0.026 0.000 1.079 100 A HN 0.670 nan 8.150 nan 0.000 0.531 101 I N 2.644 123.195 120.570 -0.031 0.000 2.379 101 I HA 0.215 4.386 4.170 0.000 0.000 0.290 101 I C 0.250 176.359 176.117 -0.014 0.000 1.063 101 I CA -0.200 61.090 61.300 -0.018 0.000 1.351 101 I CB 0.724 38.713 38.000 -0.017 0.000 1.410 101 I HN 0.438 nan 8.210 nan 0.000 0.505 102 I N 4.192 124.758 120.570 -0.006 0.000 2.677 102 I HA 0.860 5.031 4.170 0.000 0.000 0.305 102 I C 0.701 176.823 176.117 0.008 0.000 0.988 102 I CA -0.131 61.169 61.300 -0.000 0.000 1.260 102 I CB 1.292 39.292 38.000 0.001 0.000 1.410 102 I HN 0.728 nan 8.210 nan 0.000 0.523 103 G N 3.138 111.948 108.800 0.016 0.000 2.855 103 G HA2 -0.234 3.726 3.960 0.000 0.000 0.352 103 G HA3 -0.234 3.726 3.960 0.000 0.000 0.352 103 G C 0.352 175.284 174.900 0.053 0.000 1.415 103 G CA -0.331 44.786 45.100 0.029 0.000 0.871 103 G HN 1.039 nan 8.290 nan 0.000 0.543 104 C N 0.774 120.123 119.300 0.082 0.000 2.400 104 C HA 0.087 4.547 4.460 0.000 0.000 0.291 104 C C 3.301 178.371 174.990 0.133 0.000 1.372 104 C CA 1.976 61.101 59.018 0.179 0.000 1.800 104 C CB -1.733 26.123 27.740 0.195 0.000 1.869 104 C HN 1.371 nan 8.230 nan 0.000 0.533 105 A N -0.024 122.817 122.820 0.034 0.000 2.119 105 A HA 0.196 4.517 4.320 0.000 0.000 0.217 105 A C 2.144 179.745 177.584 0.028 0.000 1.153 105 A CA 1.679 53.716 52.037 -0.000 0.000 0.692 105 A CB -0.466 18.522 19.000 -0.020 0.000 0.799 105 A HN 0.583 nan 8.150 nan 0.000 0.458 106 G N -1.300 107.524 108.800 0.041 0.000 3.192 106 G HA2 0.308 4.268 3.960 0.000 0.000 0.239 106 G HA3 0.308 4.268 3.960 0.000 0.000 0.239 106 G C 1.164 176.082 174.900 0.030 0.000 1.084 106 G CA 0.035 45.148 45.100 0.023 0.000 0.784 106 G HN 0.341 nan 8.290 nan 0.000 0.540 107 L N -0.037 121.235 121.223 0.082 0.000 2.027 107 L HA -0.032 4.308 4.340 0.000 0.000 0.206 107 L C 2.886 179.773 176.870 0.027 0.000 1.074 107 L CA 0.893 55.763 54.840 0.049 0.000 0.745 107 L CB -0.256 41.849 42.059 0.076 0.000 0.898 107 L HN 0.027 nan 8.230 nan 0.000 0.433 108 K N 0.381 120.840 120.400 0.097 0.000 2.009 108 K HA -0.160 4.160 4.320 0.000 0.000 0.210 108 K C 2.201 178.803 176.600 0.003 0.000 1.049 108 K CA 1.675 57.997 56.287 0.059 0.000 0.929 108 K CB -0.522 32.043 32.500 0.108 0.000 0.714 108 K HN 0.273 nan 8.250 nan 0.000 0.440 109 A N 0.941 123.762 122.820 0.001 0.000 1.883 109 A HA -0.178 4.142 4.320 0.000 0.000 0.217 109 A C 2.393 179.944 177.584 -0.054 0.000 1.186 109 A CA 2.547 54.568 52.037 -0.027 0.000 0.624 109 A CB -1.118 17.868 19.000 -0.024 0.000 0.822 109 A HN 0.386 nan 8.150 nan 0.000 0.444 110 T N 0.024 114.544 114.554 -0.057 0.000 2.684 110 T HA -0.167 4.183 4.350 0.000 0.000 0.267 110 T C 1.839 176.480 174.700 -0.098 0.000 1.036 110 T CA 1.616 63.665 62.100 -0.086 0.000 1.148 110 T CB -0.419 68.399 68.868 -0.082 0.000 0.863 110 T HN 0.306 nan 8.240 nan 0.000 0.436 111 L N 1.174 122.345 121.223 -0.087 0.000 2.083 111 L HA 0.097 4.437 4.340 0.000 0.000 0.209 111 L C 2.566 179.370 176.870 -0.110 0.000 1.083 111 L CA 1.673 56.454 54.840 -0.099 0.000 0.752 111 L CB -0.954 41.050 42.059 -0.091 0.000 0.899 111 L HN 0.232 nan 8.230 nan 0.000 0.433 112 A N -0.480 122.285 122.820 -0.091 0.000 1.877 112 A HA -0.103 4.217 4.320 0.000 0.000 0.216 112 A C 2.477 179.987 177.584 -0.124 0.000 1.186 112 A CA 1.785 53.763 52.037 -0.098 0.000 0.620 112 A CB -1.238 17.723 19.000 -0.065 0.000 0.822 112 A HN 0.539 nan 8.150 nan 0.000 0.443 113 A N -0.062 122.690 122.820 -0.113 0.000 1.917 113 A HA -0.159 4.161 4.320 0.000 0.000 0.219 113 A C 2.148 179.645 177.584 -0.146 0.000 1.182 113 A CA 1.704 53.668 52.037 -0.123 0.000 0.633 113 A CB -0.681 18.240 19.000 -0.131 0.000 0.819 113 A HN 0.513 nan 8.150 nan 0.000 0.448 114 I N -1.052 119.426 120.570 -0.154 0.000 2.179 114 I HA -0.268 3.902 4.170 0.000 0.000 0.242 114 I C 2.624 178.606 176.117 -0.225 0.000 1.088 114 I CA 1.440 62.647 61.300 -0.155 0.000 1.357 114 I CB -0.293 37.627 38.000 -0.133 0.000 1.051 114 I HN 0.274 nan 8.210 nan 0.000 0.409 115 R N 0.514 120.812 120.500 -0.337 0.000 2.303 115 R HA -0.131 4.210 4.340 0.000 0.000 0.225 115 R C 1.853 177.766 176.300 -0.646 0.000 1.114 115 R CA 0.634 56.265 56.100 -0.782 0.000 1.007 115 R CB -0.082 29.875 30.300 -0.572 0.000 0.861 115 R HN 0.186 nan 8.270 nan 0.000 0.471 116 K N -0.559 119.669 120.400 -0.286 0.000 2.432 116 K HA 0.024 4.344 4.320 0.000 0.000 0.196 116 K C 1.206 177.765 176.600 -0.069 0.000 1.038 116 K CA 0.908 57.108 56.287 -0.145 0.000 0.986 116 K CB 0.206 32.651 32.500 -0.092 0.000 0.782 116 K HN 0.399 nan 8.250 nan 0.000 0.485 117 G N 1.691 110.450 108.800 -0.068 0.000 2.168 117 G HA2 -0.289 3.671 3.960 0.000 0.000 0.263 117 G HA3 -0.289 3.671 3.960 0.000 0.000 0.263 117 G C 0.589 175.508 174.900 0.032 0.000 0.977 117 G CA 0.930 46.050 45.100 0.032 0.000 0.659 117 G HN 0.206 nan 8.290 nan 0.000 0.533 118 K N -0.111 120.294 120.400 0.008 0.000 2.879 118 K HA 0.528 4.848 4.320 0.000 0.000 0.287 118 K C 0.642 177.256 176.600 0.023 0.000 0.988 118 K CA 0.137 56.446 56.287 0.037 0.000 1.528 118 K CB -0.775 31.751 32.500 0.044 0.000 2.046 118 K HN 0.103 nan 8.250 nan 0.000 0.785 119 T N 1.518 116.092 114.554 0.034 0.000 2.767 119 T HA 0.435 4.785 4.350 0.000 0.000 0.284 119 T C -0.642 173.942 174.700 -0.193 0.000 0.973 119 T CA -0.576 61.521 62.100 -0.005 0.000 0.996 119 T CB 0.987 69.964 68.868 0.182 0.000 0.927 119 T HN 0.036 nan 8.240 nan 0.000 0.456 120 V N 2.919 122.682 119.914 -0.252 0.000 2.409 120 V HA 0.606 4.726 4.120 0.000 0.000 0.290 120 V C 0.191 176.051 176.094 -0.390 0.000 1.017 120 V CA -1.171 60.915 62.300 -0.357 0.000 0.841 120 V CB 1.315 32.988 31.823 -0.250 0.000 1.003 120 V HN 1.069 nan 8.190 nan 0.000 0.426 121 A N 5.426 127.907 122.820 -0.565 0.000 2.347 121 A HA 0.654 4.974 4.320 0.000 0.000 0.287 121 A C -0.598 176.806 177.584 -0.300 0.000 1.199 121 A CA -0.166 51.630 52.037 -0.402 0.000 0.851 121 A CB 0.220 18.952 19.000 -0.447 0.000 1.118 121 A HN 0.797 nan 8.150 nan 0.000 0.525 122 L N 3.526 124.624 121.223 -0.208 0.000 2.255 122 L HA 0.588 4.928 4.340 0.000 0.000 0.289 122 L C 0.865 177.682 176.870 -0.088 0.000 1.046 122 L CA 0.596 55.344 54.840 -0.153 0.000 0.816 122 L CB 1.180 43.150 42.059 -0.148 0.000 1.197 122 L HN 0.718 nan 8.230 nan 0.000 0.427 123 A N 3.784 126.559 122.820 -0.076 0.000 2.108 123 A HA 0.121 4.441 4.320 0.000 0.000 0.206 123 A C 1.003 178.574 177.584 -0.021 0.000 1.212 123 A CA 0.030 52.047 52.037 -0.032 0.000 0.843 123 A CB -0.209 18.772 19.000 -0.032 0.000 0.902 123 A HN 0.690 nan 8.150 nan 0.000 0.477 124 N N 1.337 120.012 118.700 -0.042 0.000 2.892 124 N HA 0.038 4.779 4.740 0.000 0.000 0.300 124 N C 0.776 176.272 175.510 -0.023 0.000 1.211 124 N CA 0.225 53.256 53.050 -0.032 0.000 1.158 124 N CB -0.231 38.228 38.487 -0.047 0.000 1.455 124 N HN 0.400 nan 8.380 nan 0.000 0.524 125 K N 1.103 121.507 120.400 0.007 0.000 2.044 125 K HA -0.200 4.120 4.320 0.000 0.000 0.210 125 K C 1.041 177.648 176.600 0.013 0.000 1.049 125 K CA 1.612 57.919 56.287 0.032 0.000 0.927 125 K CB 0.068 32.618 32.500 0.083 0.000 0.713 125 K HN 0.579 nan 8.250 nan 0.000 0.443 126 E N 0.729 120.937 120.200 0.013 0.000 2.267 126 E HA -0.166 4.184 4.350 0.000 0.000 0.197 126 E C 2.038 178.630 176.600 -0.014 0.000 0.998 126 E CA 1.340 57.746 56.400 0.010 0.000 0.830 126 E CB -0.132 29.579 29.700 0.019 0.000 0.751 126 E HN 0.357 nan 8.360 nan 0.000 0.491 127 S N 1.279 116.958 115.700 -0.035 0.000 2.370 127 S HA -0.177 4.294 4.470 0.000 0.000 0.226 127 S C 2.037 176.574 174.600 -0.104 0.000 1.033 127 S CA 0.893 59.054 58.200 -0.065 0.000 1.011 127 S CB -0.501 62.651 63.200 -0.080 0.000 0.852 127 S HN 0.209 nan 8.310 nan 0.000 0.457 128 L N 1.057 122.215 121.223 -0.108 0.000 2.201 128 L HA -0.021 4.319 4.340 0.000 0.000 0.212 128 L C 2.564 179.365 176.870 -0.115 0.000 1.105 128 L CA 0.626 55.370 54.840 -0.161 0.000 0.775 128 L CB -0.649 41.343 42.059 -0.112 0.000 0.913 128 L HN 0.245 nan 8.230 nan 0.000 0.440 129 V N -1.290 118.612 119.914 -0.020 0.000 2.379 129 V HA -0.200 3.920 4.120 0.000 0.000 0.245 129 V C 2.340 178.435 176.094 0.002 0.000 1.044 129 V CA 1.996 64.316 62.300 0.033 0.000 1.036 129 V CB -0.054 31.793 31.823 0.039 0.000 0.664 129 V HN 0.346 nan 8.190 nan 0.000 0.453 130 S N -0.743 114.939 115.700 -0.030 0.000 2.483 130 S HA 0.319 4.789 4.470 0.000 0.000 0.221 130 S C 1.467 176.014 174.600 -0.088 0.000 1.030 130 S CA 0.733 58.912 58.200 -0.035 0.000 0.925 130 S CB 0.464 63.659 63.200 -0.008 0.000 0.795 130 S HN 0.584 nan 8.310 nan 0.000 0.511 131 A N 0.587 123.324 122.820 -0.137 0.000 2.605 131 A HA 0.627 4.947 4.320 0.000 0.000 0.292 131 A C 1.613 179.044 177.584 -0.256 0.000 1.055 131 A CA 0.317 52.247 52.037 -0.177 0.000 0.969 131 A CB -0.448 18.449 19.000 -0.170 0.000 1.236 131 A HN 0.360 nan 8.150 nan 0.000 0.534 132 G N 0.893 109.451 108.800 -0.403 0.000 2.529 132 G HA2 -0.142 3.819 3.960 0.000 0.000 0.219 132 G HA3 -0.142 3.819 3.960 0.000 0.000 0.219 132 G C 1.521 176.092 174.900 -0.548 0.000 1.177 132 G CA 1.555 46.213 45.100 -0.737 0.000 0.773 132 G HN 0.770 nan 8.290 nan 0.000 0.573 133 G N 0.749 109.319 108.800 -0.383 0.000 2.446 133 G HA2 -0.178 3.783 3.960 0.000 0.000 0.217 133 G HA3 -0.178 3.783 3.960 0.000 0.000 0.217 133 G C 1.842 176.667 174.900 -0.125 0.000 1.168 133 G CA 0.925 45.937 45.100 -0.147 0.000 0.771 133 G HN 0.435 nan 8.290 nan 0.000 0.551 134 L N -0.165 120.976 121.223 -0.136 0.000 1.994 134 L HA -0.104 4.236 4.340 0.000 0.000 0.208 134 L C 3.162 179.966 176.870 -0.110 0.000 1.071 134 L CA 0.944 55.718 54.840 -0.110 0.000 0.745 134 L CB -0.442 41.544 42.059 -0.121 0.000 0.892 134 L HN 0.137 nan 8.230 nan 0.000 0.431 135 M N -0.375 119.138 119.600 -0.144 0.000 2.082 135 M HA -0.235 4.245 4.480 0.000 0.000 0.258 135 M C 2.332 178.563 176.300 -0.115 0.000 1.069 135 M CA 1.829 57.047 55.300 -0.135 0.000 1.102 135 M CB -0.969 31.530 32.600 -0.168 0.000 1.336 135 M HN 0.195 nan 8.290 nan 0.000 0.404 136 I N 0.080 120.574 120.570 -0.127 0.000 2.546 136 I HA -0.210 3.960 4.170 0.000 0.000 0.255 136 I C 1.826 177.903 176.117 -0.066 0.000 1.163 136 I CA 1.104 62.344 61.300 -0.100 0.000 1.457 136 I CB -1.468 36.473 38.000 -0.099 0.000 1.092 136 I HN 0.235 nan 8.210 nan 0.000 0.434 137 D N 1.250 121.616 120.400 -0.058 0.000 2.123 137 D HA -0.054 4.587 4.640 0.000 0.000 0.200 137 D C 2.303 178.596 176.300 -0.012 0.000 0.976 137 D CA 1.438 55.415 54.000 -0.037 0.000 0.831 137 D CB 0.057 40.834 40.800 -0.037 0.000 0.974 137 D HN 0.259 nan 8.370 nan 0.000 0.469 138 A N 0.744 123.568 122.820 0.007 0.000 1.933 138 A HA -0.119 4.201 4.320 0.000 0.000 0.218 138 A C 2.515 180.172 177.584 0.122 0.000 1.175 138 A CA 1.014 53.111 52.037 0.101 0.000 0.628 138 A CB -0.668 18.359 19.000 0.045 0.000 0.814 138 A HN 0.130 nan 8.150 nan 0.000 0.444 139 V N -0.144 119.781 119.914 0.019 0.000 2.295 139 V HA -0.254 3.866 4.120 0.000 0.000 0.246 139 V C 2.663 178.763 176.094 0.011 0.000 1.049 139 V CA 2.227 64.528 62.300 0.001 0.000 1.024 139 V CB -0.739 31.053 31.823 -0.052 0.000 0.648 139 V HN 0.521 nan 8.190 nan 0.000 0.447 140 R N -0.443 120.050 120.500 -0.012 0.000 2.081 140 R HA -0.189 4.151 4.340 0.000 0.000 0.235 140 R C 2.432 178.710 176.300 -0.035 0.000 1.131 140 R CA 1.768 57.854 56.100 -0.025 0.000 0.960 140 R CB -0.289 29.989 30.300 -0.036 0.000 0.856 140 R HN 0.630 nan 8.270 nan 0.000 0.436 141 E N -0.200 119.967 120.200 -0.054 0.000 2.077 141 E HA -0.199 4.151 4.350 0.000 0.000 0.193 141 E C 0.794 177.226 176.600 -0.280 0.000 0.989 141 E CA 1.390 57.686 56.400 -0.174 0.000 0.800 141 E CB 0.116 29.675 29.700 -0.235 0.000 0.746 141 E HN 0.498 nan 8.360 nan 0.000 0.452 142 H N -1.770 117.288 119.070 -0.021 0.000 2.586 142 H HA 0.293 4.849 4.556 0.000 0.000 0.273 142 H C 0.680 176.005 175.328 -0.005 0.000 0.997 142 H CA 0.444 56.484 56.048 -0.014 0.000 1.177 142 H CB 1.301 31.051 29.762 -0.020 0.000 1.471 142 H HN 0.302 nan 8.280 nan 0.000 0.538 143 G N 1.636 110.481 108.800 0.075 0.000 2.273 143 G HA2 -0.324 3.636 3.960 0.000 0.000 0.280 143 G HA3 -0.324 3.636 3.960 0.000 0.000 0.280 143 G C 0.175 175.114 174.900 0.065 0.000 1.047 143 G CA 0.556 45.692 45.100 0.059 0.000 0.869 143 G HN 0.375 nan 8.290 nan 0.000 0.502 144 T N 0.888 115.473 114.554 0.053 0.000 2.918 144 T HA 0.458 4.808 4.350 0.000 0.000 0.302 144 T C 0.787 175.483 174.700 -0.007 0.000 1.045 144 T CA 0.636 62.746 62.100 0.017 0.000 1.114 144 T CB 1.087 69.945 68.868 -0.018 0.000 0.965 144 T HN 0.238 nan 8.240 nan 0.000 0.540 145 T N 4.163 118.706 114.554 -0.018 0.000 2.811 145 T HA 0.339 4.689 4.350 0.000 0.000 0.309 145 T C 0.004 174.610 174.700 -0.157 0.000 1.005 145 T CA -0.470 61.589 62.100 -0.068 0.000 0.955 145 T CB -0.076 68.781 68.868 -0.018 0.000 0.970 145 T HN 0.369 nan 8.240 nan 0.000 0.496 146 L N 5.405 126.524 121.223 -0.173 0.000 2.265 146 L HA 0.530 4.870 4.340 0.000 0.000 0.288 146 L C -0.969 175.711 176.870 -0.316 0.000 1.058 146 L CA -0.712 53.999 54.840 -0.215 0.000 0.809 146 L CB 0.462 42.416 42.059 -0.175 0.000 1.179 146 L HN 0.541 nan 8.230 nan 0.000 0.429 147 L N 7.847 128.843 121.223 -0.378 0.000 2.343 147 L HA 0.485 4.826 4.340 0.000 0.000 0.278 147 L C -2.182 174.480 176.870 -0.347 0.000 0.996 147 L CA -1.882 52.629 54.840 -0.548 0.000 0.831 147 L CB 1.926 43.665 42.059 -0.533 0.000 1.232 147 L HN 0.452 nan 8.230 nan 0.000 0.413 148 P HA 0.055 nan 4.420 nan 0.000 0.276 148 P C 0.455 177.750 177.300 -0.009 0.000 1.235 148 P CA -0.177 62.871 63.100 -0.088 0.000 0.772 148 P CB 2.129 33.853 31.700 0.040 0.000 0.871 149 V N 2.151 122.075 119.914 0.016 0.000 2.825 149 V HA -0.065 4.055 4.120 0.000 0.000 0.246 149 V C 1.171 177.299 176.094 0.056 0.000 1.068 149 V CA 0.904 63.232 62.300 0.047 0.000 1.088 149 V CB -1.073 30.766 31.823 0.026 0.000 0.733 149 V HN 0.565 nan 8.190 nan 0.000 0.468 150 D N 0.054 120.493 120.400 0.064 0.000 2.548 150 D HA -0.075 4.566 4.640 0.000 0.000 0.231 150 D C 1.407 177.704 176.300 -0.004 0.000 1.142 150 D CA 0.882 54.900 54.000 0.029 0.000 0.866 150 D CB 1.120 41.965 40.800 0.076 0.000 1.190 150 D HN 0.100 nan 8.370 nan 0.000 0.469 151 S N 2.419 118.078 115.700 -0.068 0.000 2.359 151 S HA -0.234 4.236 4.470 0.000 0.000 0.223 151 S C 1.558 176.125 174.600 -0.055 0.000 1.039 151 S CA 1.527 59.657 58.200 -0.116 0.000 1.042 151 S CB -0.376 62.684 63.200 -0.233 0.000 0.915 151 S HN 0.624 nan 8.310 nan 0.000 0.439 152 E N 0.670 120.813 120.200 -0.095 0.000 2.031 152 E HA -0.120 4.230 4.350 0.000 0.000 0.193 152 E C 1.902 178.546 176.600 0.073 0.000 0.994 152 E CA 1.482 57.858 56.400 -0.040 0.000 0.800 152 E CB -0.407 29.205 29.700 -0.147 0.000 0.752 152 E HN 0.713 nan 8.360 nan 0.000 0.447 153 H N -0.358 118.843 119.070 0.218 0.000 2.457 153 H HA 0.005 4.562 4.556 0.001 0.000 0.294 153 H C 1.944 177.484 175.328 0.353 0.000 1.064 153 H CA 0.907 57.166 56.048 0.352 0.000 1.330 153 H CB 0.069 29.993 29.762 0.270 0.000 1.395 153 H HN 0.122 nan 8.280 nan 0.000 0.541 154 N N 0.921 119.796 118.700 0.291 0.000 2.216 154 N HA -0.115 4.625 4.740 0.000 0.000 0.183 154 N C 2.060 177.694 175.510 0.207 0.000 1.017 154 N CA 0.849 54.030 53.050 0.219 0.000 0.861 154 N CB 0.048 38.602 38.487 0.112 0.000 0.986 154 N HN 0.340 nan 8.380 nan 0.000 0.428 155 A N 1.851 124.784 122.820 0.187 0.000 1.865 155 A HA -0.117 4.204 4.320 0.000 0.000 0.217 155 A C 2.307 179.999 177.584 0.180 0.000 1.191 155 A CA 1.113 53.262 52.037 0.186 0.000 0.623 155 A CB -0.839 18.292 19.000 0.219 0.000 0.826 155 A HN 0.328 nan 8.150 nan 0.000 0.444 156 I N -1.929 118.744 120.570 0.172 0.000 2.151 156 I HA -0.287 3.883 4.170 0.000 0.000 0.243 156 I C 2.376 178.515 176.117 0.036 0.000 1.080 156 I CA 1.919 63.232 61.300 0.021 0.000 1.339 156 I CB -0.378 37.522 38.000 -0.167 0.000 1.039 156 I HN 0.448 nan 8.210 nan 0.000 0.409 157 F N 1.529 121.540 119.950 0.103 0.000 2.161 157 F HA -0.268 4.259 4.527 0.000 0.000 0.300 157 F C 2.594 178.597 175.800 0.338 0.000 1.089 157 F CA 1.738 59.918 58.000 0.301 0.000 1.282 157 F CB -0.296 38.958 39.000 0.423 0.000 1.010 157 F HN 0.080 nan 8.300 nan 0.000 0.485 158 Q N -1.437 118.613 119.800 0.417 0.000 2.364 158 Q HA -0.146 4.194 4.340 0.000 0.000 0.207 158 Q C 1.800 177.942 176.000 0.236 0.000 0.970 158 Q CA 1.292 57.283 55.803 0.312 0.000 0.888 158 Q CB -0.202 28.615 28.738 0.132 0.000 0.951 158 Q HN 0.442 nan 8.270 nan 0.000 0.469 159 C N -0.658 118.749 119.300 0.178 0.000 3.038 159 C HA 0.275 4.735 4.460 0.000 0.000 0.279 159 C C 0.450 175.525 174.990 0.142 0.000 1.276 159 C CA -0.913 58.199 59.018 0.156 0.000 1.697 159 C CB -0.810 27.005 27.740 0.125 0.000 2.032 159 C HN 0.263 nan 8.230 nan 0.000 0.636 160 F N 4.185 124.026 119.950 -0.181 0.000 2.384 160 F HA 0.403 4.930 4.527 0.000 0.000 0.338 160 F C -1.936 173.594 175.800 -0.449 0.000 1.103 160 F CA -2.195 55.549 58.000 -0.427 0.000 1.157 160 F CB 0.990 39.568 39.000 -0.703 0.000 1.167 160 F HN -0.033 nan 8.300 nan 0.000 0.529 161 P HA 0.131 nan 4.420 nan 0.000 0.241 161 P C -1.316 175.869 177.300 -0.192 0.000 1.780 161 P CA -0.232 62.710 63.100 -0.263 0.000 1.111 161 P CB -0.422 31.156 31.700 -0.203 0.000 1.852 162 H N 1.532 120.761 119.070 0.265 0.000 2.897 162 H HA 0.044 4.600 4.556 0.000 0.000 0.347 162 H C 0.734 176.318 175.328 0.426 0.000 1.068 162 H CA 0.881 57.161 56.048 0.387 0.000 1.426 162 H CB -0.061 29.936 29.762 0.392 0.000 1.410 162 H HN 0.498 nan 8.280 nan 0.000 0.597 163 H N -0.539 118.633 119.070 0.170 0.000 3.428 163 H HA -0.163 4.393 4.556 0.000 0.000 0.204 163 H C -0.509 174.754 175.328 -0.109 0.000 1.078 163 H CA 0.994 57.072 56.048 0.051 0.000 1.183 163 H CB -1.487 28.319 29.762 0.073 0.000 1.132 163 H HN 0.726 nan 8.280 nan 0.000 0.323 164 N N -0.061 118.565 118.700 -0.123 0.000 2.639 164 N HA 0.146 4.886 4.740 0.000 0.000 0.265 164 N C 0.655 175.882 175.510 -0.472 0.000 1.689 164 N CA -0.231 52.518 53.050 -0.502 0.000 0.813 164 N CB 0.664 38.528 38.487 -1.039 0.000 1.353 164 N HN 0.245 nan 8.380 nan 0.000 0.510 165 R N 0.238 120.598 120.500 -0.233 0.000 2.117 165 R HA -0.136 4.204 4.340 0.000 0.000 0.243 165 R C 0.382 176.562 176.300 -0.199 0.000 1.143 165 R CA 1.556 57.553 56.100 -0.172 0.000 0.968 165 R CB 0.045 30.352 30.300 0.011 0.000 0.863 165 R HN 0.194 nan 8.270 nan 0.000 0.444 166 D N -0.698 119.606 120.400 -0.160 0.000 2.354 166 D HA -0.161 4.479 4.640 0.000 0.000 0.216 166 D C 1.024 177.378 176.300 0.090 0.000 0.970 166 D CA 0.907 54.882 54.000 -0.043 0.000 0.905 166 D CB -0.062 40.733 40.800 -0.008 0.000 0.903 166 D HN 0.269 nan 8.370 nan 0.000 0.508 167 Y N 0.085 120.264 120.300 -0.203 0.000 2.519 167 Y HA 0.126 4.676 4.550 0.000 0.000 0.287 167 Y C 0.848 176.514 175.900 -0.390 0.000 1.128 167 Y CA -0.411 57.557 58.100 -0.219 0.000 1.282 167 Y CB -0.458 37.897 38.460 -0.175 0.000 1.027 167 Y HN -0.197 nan 8.280 nan 0.000 0.551 168 V N 1.867 121.577 119.914 -0.340 0.000 2.488 168 V HA 0.131 4.252 4.120 0.000 0.000 0.277 168 V C 1.336 177.279 176.094 -0.253 0.000 1.046 168 V CA -0.162 61.857 62.300 -0.468 0.000 0.986 168 V CB 1.685 33.180 31.823 -0.548 0.000 0.989 168 V HN 0.151 nan 8.190 nan 0.000 0.475 169 R N 4.155 124.524 120.500 -0.218 0.000 2.128 169 R HA 0.206 4.547 4.340 0.000 0.000 0.211 169 R C 0.632 176.850 176.300 -0.137 0.000 1.067 169 R CA 0.467 56.489 56.100 -0.128 0.000 1.010 169 R CB 0.392 30.642 30.300 -0.084 0.000 0.922 169 R HN 0.854 nan 8.270 nan 0.000 0.457 170 R N -0.843 119.549 120.500 -0.180 0.000 2.728 170 R HA 0.352 4.692 4.340 0.000 0.000 0.274 170 R C -1.582 174.581 176.300 -0.229 0.000 1.032 170 R CA -0.817 55.170 56.100 -0.187 0.000 0.866 170 R CB 0.767 31.005 30.300 -0.104 0.000 1.263 170 R HN -0.043 nan 8.270 nan 0.000 0.475 171 I N 2.223 122.625 120.570 -0.279 0.000 2.436 171 I HA 0.424 4.594 4.170 0.000 0.000 0.289 171 I C -0.546 175.535 176.117 -0.059 0.000 1.010 171 I CA -1.012 60.151 61.300 -0.229 0.000 1.098 171 I CB 2.108 39.855 38.000 -0.422 0.000 1.266 171 I HN 0.440 nan 8.210 nan 0.000 0.434 172 I N 6.998 127.571 120.570 0.005 0.000 2.339 172 I HA 0.389 4.560 4.170 0.000 0.000 0.290 172 I C -0.287 175.901 176.117 0.118 0.000 0.994 172 I CA -0.435 60.905 61.300 0.068 0.000 1.191 172 I CB 1.435 39.451 38.000 0.027 0.000 1.343 172 I HN 0.363 nan 8.210 nan 0.000 0.458 173 I N 6.290 126.963 120.570 0.172 0.000 2.291 173 I HA 0.148 4.318 4.170 0.000 0.000 0.290 173 I C 0.669 176.874 176.117 0.146 0.000 1.050 173 I CA -0.381 61.027 61.300 0.180 0.000 1.245 173 I CB 1.102 39.235 38.000 0.222 0.000 1.405 173 I HN 0.601 nan 8.210 nan 0.000 0.478 174 T N 3.273 117.917 114.554 0.151 0.000 2.918 174 T HA 0.650 5.000 4.350 0.000 0.000 0.302 174 T C -0.079 174.701 174.700 0.134 0.000 1.045 174 T CA -0.735 61.471 62.100 0.176 0.000 1.114 174 T CB 1.658 70.671 68.868 0.242 0.000 0.965 174 T HN 0.667 nan 8.240 nan 0.000 0.540 175 A N 1.649 124.537 122.820 0.113 0.000 2.427 175 A HA 0.618 4.938 4.320 0.000 0.000 0.298 175 A C 1.082 178.668 177.584 0.003 0.000 1.036 175 A CA -0.330 51.727 52.037 0.033 0.000 0.701 175 A CB 1.321 20.310 19.000 -0.018 0.000 1.250 175 A HN 1.146 nan 8.150 nan 0.000 0.412 176 S N 1.619 117.296 115.700 -0.038 0.000 2.419 176 S HA 0.198 4.669 4.470 0.000 0.000 0.235 176 S C 1.590 176.129 174.600 -0.102 0.000 1.019 176 S CA 1.846 59.995 58.200 -0.084 0.000 0.982 176 S CB -0.170 62.977 63.200 -0.088 0.000 0.789 176 S HN 2.744 nan 8.310 nan 0.000 0.490 177 G N 0.346 109.068 108.800 -0.130 0.000 2.259 177 G HA2 0.268 4.228 3.960 0.000 0.000 0.217 177 G HA3 0.268 4.228 3.960 0.000 0.000 0.217 177 G C 1.152 175.910 174.900 -0.237 0.000 1.001 177 G CA 0.233 45.219 45.100 -0.189 0.000 0.627 177 G HN 1.978 nan 8.290 nan 0.000 0.501 178 G N -0.028 108.668 108.800 -0.174 0.000 2.795 178 G HA2 0.235 4.195 3.960 0.000 0.000 0.664 178 G HA3 0.235 4.195 3.960 0.000 0.000 0.664 178 G C -0.698 174.088 174.900 -0.189 0.000 1.381 178 G CA 0.291 45.283 45.100 -0.179 0.000 0.853 178 G HN 0.895 nan 8.290 nan 0.000 0.545 179 P HA -0.007 nan 4.420 nan 0.000 0.219 179 P C 0.863 177.941 177.300 -0.369 0.000 1.146 179 P CA 1.419 64.254 63.100 -0.442 0.000 0.808 179 P CB -0.042 31.226 31.700 -0.721 0.000 0.779 180 F N -0.231 119.762 119.950 0.071 0.000 2.837 180 F HA 0.388 4.915 4.527 0.001 0.000 0.298 180 F C 2.150 178.100 175.800 0.250 0.000 1.161 180 F CA -1.140 56.934 58.000 0.123 0.000 1.353 180 F CB -0.884 38.187 39.000 0.117 0.000 0.951 180 F HN -0.201 nan 8.300 nan 0.000 0.508 181 R N 0.754 121.394 120.500 0.234 0.000 2.127 181 R HA -0.147 4.194 4.340 0.000 0.000 0.238 181 R C 1.326 177.755 176.300 0.215 0.000 1.134 181 R CA 2.054 58.267 56.100 0.189 0.000 0.975 181 R CB -0.142 30.180 30.300 0.037 0.000 0.865 181 R HN 0.351 nan 8.270 nan 0.000 0.447 182 T N -2.739 111.919 114.554 0.174 0.000 3.174 182 T HA 0.220 4.570 4.350 0.000 0.000 0.269 182 T C -0.054 174.715 174.700 0.115 0.000 1.017 182 T CA -0.544 61.631 62.100 0.125 0.000 0.899 182 T CB 0.703 69.618 68.868 0.078 0.000 1.077 182 T HN -0.076 nan 8.240 nan 0.000 0.552 183 T N 3.306 117.954 114.554 0.157 0.000 2.875 183 T HA 0.553 4.903 4.350 0.000 0.000 0.284 183 T C 0.382 175.080 174.700 -0.004 0.000 0.995 183 T CA -0.608 61.535 62.100 0.072 0.000 1.060 183 T CB 1.434 70.344 68.868 0.070 0.000 0.967 183 T HN 0.535 nan 8.240 nan 0.000 0.476 184 S N 2.800 118.472 115.700 -0.045 0.000 2.601 184 S HA 0.327 4.798 4.470 0.000 0.000 0.271 184 S C 1.513 176.045 174.600 -0.113 0.000 1.305 184 S CA -0.960 57.201 58.200 -0.066 0.000 1.022 184 S CB 0.451 63.623 63.200 -0.045 0.000 0.940 184 S HN 0.641 nan 8.310 nan 0.000 0.525 185 L N 1.373 122.526 121.223 -0.117 0.000 2.089 185 L HA -0.241 4.099 4.340 0.000 0.000 0.213 185 L C 2.931 179.743 176.870 -0.097 0.000 1.079 185 L CA 1.902 56.668 54.840 -0.123 0.000 0.758 185 L CB -0.997 41.001 42.059 -0.101 0.000 0.891 185 L HN 0.999 nan 8.230 nan 0.000 0.433 186 A N -0.698 122.075 122.820 -0.078 0.000 1.883 186 A HA -0.283 4.037 4.320 0.000 0.000 0.217 186 A C 2.251 179.786 177.584 -0.083 0.000 1.186 186 A CA 2.018 54.016 52.037 -0.064 0.000 0.624 186 A CB -0.521 18.451 19.000 -0.047 0.000 0.822 186 A HN 0.505 nan 8.150 nan 0.000 0.444 187 E N -0.826 119.309 120.200 -0.109 0.000 2.152 187 E HA -0.090 4.260 4.350 0.000 0.000 0.192 187 E C 2.013 178.468 176.600 -0.242 0.000 0.983 187 E CA 0.765 57.079 56.400 -0.143 0.000 0.818 187 E CB -0.148 29.472 29.700 -0.134 0.000 0.758 187 E HN 0.666 nan 8.360 nan 0.000 0.467 188 M N 0.132 119.553 119.600 -0.298 0.000 2.213 188 M HA -0.115 4.365 4.480 0.000 0.000 0.263 188 M C 2.356 178.539 176.300 -0.195 0.000 1.062 188 M CA 1.186 56.213 55.300 -0.455 0.000 1.105 188 M CB -0.111 32.300 32.600 -0.314 0.000 1.385 188 M HN 0.141 nan 8.290 nan 0.000 0.417 189 A N 0.171 122.944 122.820 -0.078 0.000 2.019 189 A HA -0.147 4.173 4.320 0.000 0.000 0.219 189 A C 2.152 179.745 177.584 0.014 0.000 1.164 189 A CA 2.073 54.112 52.037 0.003 0.000 0.644 189 A CB -0.973 18.020 19.000 -0.012 0.000 0.805 189 A HN 0.588 nan 8.150 nan 0.000 0.449 190 T N -3.008 111.520 114.554 -0.043 0.000 3.086 190 T HA 0.328 4.678 4.350 0.000 0.000 0.250 190 T C 0.318 175.008 174.700 -0.018 0.000 1.074 190 T CA 0.101 62.191 62.100 -0.017 0.000 0.988 190 T CB -0.586 68.261 68.868 -0.035 0.000 0.988 190 T HN -0.021 nan 8.240 nan 0.000 0.530 191 V N 3.883 123.744 119.914 -0.088 0.000 2.673 191 V HA 0.317 4.437 4.120 0.000 0.000 0.303 191 V C 1.146 177.355 176.094 0.190 0.000 1.046 191 V CA 0.071 62.318 62.300 -0.089 0.000 1.126 191 V CB 0.524 32.050 31.823 -0.494 0.000 0.934 191 V HN 0.750 nan 8.190 nan 0.000 0.487 192 T N 2.616 117.266 114.554 0.160 0.000 2.902 192 T HA 0.411 4.762 4.350 0.000 0.000 0.283 192 T C -1.867 172.912 174.700 0.131 0.000 1.009 192 T CA -2.157 60.014 62.100 0.119 0.000 1.051 192 T CB 1.859 70.746 68.868 0.032 0.000 0.999 192 T HN 0.397 nan 8.240 nan 0.000 0.474 193 P HA -0.173 nan 4.420 nan 0.000 0.217 193 P C 1.465 178.773 177.300 0.012 0.000 1.148 193 P CA 1.141 64.103 63.100 -0.230 0.000 0.834 193 P CB 0.105 31.504 31.700 -0.501 0.000 0.783 194 E N -0.417 119.781 120.200 -0.003 0.000 2.051 194 E HA -0.195 4.156 4.350 0.000 0.000 0.192 194 E C 2.140 178.777 176.600 0.063 0.000 0.991 194 E CA 0.905 57.319 56.400 0.022 0.000 0.799 194 E CB -0.701 29.003 29.700 0.006 0.000 0.748 194 E HN 0.254 nan 8.360 nan 0.000 0.449 195 R N 0.834 121.391 120.500 0.094 0.000 2.193 195 R HA 0.063 4.403 4.340 0.000 0.000 0.213 195 R C 2.129 178.524 176.300 0.158 0.000 1.055 195 R CA 0.880 57.050 56.100 0.116 0.000 0.995 195 R CB -0.056 30.320 30.300 0.128 0.000 0.893 195 R HN 0.176 nan 8.270 nan 0.000 0.459 196 A N 0.552 123.511 122.820 0.232 0.000 1.929 196 A HA -0.089 4.231 4.320 0.000 0.000 0.216 196 A C 1.939 179.612 177.584 0.148 0.000 1.176 196 A CA 1.438 53.639 52.037 0.274 0.000 0.628 196 A CB -0.315 19.008 19.000 0.539 0.000 0.816 196 A HN 0.245 nan 8.150 nan 0.000 0.444 197 V N -3.019 116.975 119.914 0.133 0.000 3.623 197 V HA 0.096 4.216 4.120 0.000 0.000 0.271 197 V C 0.402 176.520 176.094 0.040 0.000 1.248 197 V CA -0.147 62.200 62.300 0.078 0.000 1.156 197 V CB -0.916 30.946 31.823 0.065 0.000 0.870 197 V HN 0.361 nan 8.190 nan 0.000 0.453 198 Q N 1.792 121.619 119.800 0.046 0.000 2.320 198 Q HA 0.049 4.389 4.340 0.000 0.000 0.311 198 Q C 0.502 176.552 176.000 0.085 0.000 1.083 198 Q CA 1.143 56.978 55.803 0.054 0.000 1.001 198 Q CB -0.594 28.173 28.738 0.049 0.000 1.074 198 Q HN 0.947 nan 8.270 nan 0.000 0.379 207 K N 1.490 121.914 120.400 0.040 0.000 2.228 207 K HA -0.051 4.269 4.320 0.000 0.000 0.205 207 K C 1.492 178.125 176.600 0.055 0.000 1.045 207 K CA 2.263 58.585 56.287 0.058 0.000 0.931 207 K CB -0.656 31.870 32.500 0.043 0.000 0.727 207 K HN 0.636 nan 8.250 nan 0.000 0.458 208 I N -0.209 120.381 120.570 0.034 0.000 2.315 208 I HA -0.240 3.931 4.170 0.000 0.000 0.248 208 I C 1.406 177.540 176.117 0.028 0.000 1.117 208 I CA 1.165 62.479 61.300 0.023 0.000 1.404 208 I CB -0.108 37.895 38.000 0.005 0.000 1.071 208 I HN 0.191 nan 8.210 nan 0.000 0.419 209 S N 1.141 116.861 115.700 0.034 0.000 2.368 209 S HA -0.128 4.342 4.470 0.000 0.000 0.225 209 S C 1.871 176.518 174.600 0.079 0.000 1.030 209 S CA 1.299 59.521 58.200 0.036 0.000 0.999 209 S CB -0.181 63.043 63.200 0.040 0.000 0.844 209 S HN 0.389 nan 8.310 nan 0.000 0.459 210 I N 2.020 122.669 120.570 0.132 0.000 2.353 210 I HA -0.097 4.073 4.170 0.000 0.000 0.248 210 I C 1.720 177.920 176.117 0.139 0.000 1.119 210 I CA 1.187 62.607 61.300 0.200 0.000 1.417 210 I CB -1.432 36.707 38.000 0.232 0.000 1.078 210 I HN 0.181 nan 8.210 nan 0.000 0.421 211 D N 0.258 120.707 120.400 0.081 0.000 2.219 211 D HA -0.127 4.513 4.640 0.000 0.000 0.205 211 D C 2.348 178.673 176.300 0.043 0.000 0.970 211 D CA 1.097 55.128 54.000 0.051 0.000 0.851 211 D CB 0.048 40.869 40.800 0.035 0.000 0.943 211 D HN 0.194 nan 8.370 nan 0.000 0.488 212 S N -0.097 115.623 115.700 0.033 0.000 2.371 212 S HA -0.044 4.426 4.470 0.000 0.000 0.224 212 S C 2.002 176.599 174.600 -0.005 0.000 1.029 212 S CA 1.168 59.362 58.200 -0.010 0.000 0.978 212 S CB 0.004 63.185 63.200 -0.032 0.000 0.833 212 S HN 0.219 nan 8.310 nan 0.000 0.466 213 A N 0.731 123.595 122.820 0.074 0.000 1.929 213 A HA -0.025 4.295 4.320 0.000 0.000 0.216 213 A C 2.358 180.258 177.584 0.527 0.000 1.176 213 A CA 2.062 54.212 52.037 0.187 0.000 0.628 213 A CB -1.287 17.854 19.000 0.235 0.000 0.816 213 A HN 0.737 nan 8.150 nan 0.000 0.444 214 T N -4.757 110.035 114.554 0.397 0.000 3.100 214 T HA 0.215 4.565 4.350 0.000 0.000 0.253 214 T C 0.853 175.697 174.700 0.240 0.000 1.118 214 T CA 0.777 63.072 62.100 0.325 0.000 1.058 214 T CB -0.436 68.425 68.868 -0.011 0.000 0.953 214 T HN 0.448 nan 8.240 nan 0.000 0.515 215 M N -1.295 118.346 119.600 0.067 0.000 2.872 215 M HA -0.192 4.288 4.480 0.000 0.000 0.200 215 M C 0.953 177.251 176.300 -0.003 0.000 0.582 215 M CA 0.688 55.949 55.300 -0.066 0.000 0.706 215 M CB -1.633 30.820 32.600 -0.246 0.000 2.560 215 M HN 0.425 nan 8.290 nan 0.000 0.476 216 M N 1.829 121.444 119.600 0.026 0.000 2.319 216 M HA -0.052 4.428 4.480 0.000 0.000 0.265 216 M C 1.752 178.065 176.300 0.021 0.000 1.068 216 M CA 2.548 57.864 55.300 0.025 0.000 1.118 216 M CB -0.303 32.308 32.600 0.019 0.000 1.395 216 M HN 0.503 nan 8.290 nan 0.000 0.435 217 N N -0.310 118.398 118.700 0.013 0.000 2.223 217 N HA -0.196 4.544 4.740 0.000 0.000 0.185 217 N C 1.239 176.759 175.510 0.017 0.000 1.016 217 N CA 1.320 54.378 53.050 0.014 0.000 0.863 217 N CB -0.653 37.835 38.487 0.002 0.000 0.983 217 N HN 0.282 nan 8.380 nan 0.000 0.429 218 K N 0.486 120.888 120.400 0.003 0.000 2.167 218 K HA 0.099 4.419 4.320 0.000 0.000 0.203 218 K C 2.131 178.756 176.600 0.042 0.000 1.052 218 K CA 0.979 57.275 56.287 0.016 0.000 0.956 218 K CB -0.861 31.630 32.500 -0.015 0.000 0.735 218 K HN 0.429 nan 8.250 nan 0.000 0.451 219 G N 1.405 110.227 108.800 0.036 0.000 2.418 219 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 219 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 219 G C 1.660 176.583 174.900 0.037 0.000 1.158 219 G CA 0.408 45.534 45.100 0.042 0.000 0.771 219 G HN 0.157 nan 8.290 nan 0.000 0.545 220 L N -0.005 121.246 121.223 0.046 0.000 2.056 220 L HA -0.014 4.326 4.340 0.000 0.000 0.207 220 L C 2.854 179.783 176.870 0.099 0.000 1.078 220 L CA 1.131 56.006 54.840 0.059 0.000 0.749 220 L CB -0.463 41.630 42.059 0.057 0.000 0.901 220 L HN 0.265 nan 8.230 nan 0.000 0.433 221 E N 0.147 120.420 120.200 0.123 0.000 2.077 221 E HA -0.265 4.085 4.350 0.000 0.000 0.193 221 E C 2.112 178.873 176.600 0.267 0.000 0.989 221 E CA 1.132 57.677 56.400 0.242 0.000 0.800 221 E CB -0.167 29.606 29.700 0.122 0.000 0.746 221 E HN 0.250 nan 8.360 nan 0.000 0.452 222 L N 1.222 122.515 121.223 0.116 0.000 2.012 222 L HA -0.188 4.152 4.340 0.000 0.000 0.210 222 L C 2.029 178.819 176.870 -0.134 0.000 1.073 222 L CA 1.587 56.420 54.840 -0.012 0.000 0.748 222 L CB -0.272 41.772 42.059 -0.026 0.000 0.891 222 L HN 0.117 nan 8.230 nan 0.000 0.431 223 I N -0.443 120.091 120.570 -0.059 0.000 2.127 223 I HA -0.317 3.853 4.170 0.000 0.000 0.241 223 I C 2.421 178.542 176.117 0.007 0.000 1.075 223 I CA 1.756 63.018 61.300 -0.062 0.000 1.334 223 I CB -0.512 37.497 38.000 0.014 0.000 1.040 223 I HN 0.359 nan 8.210 nan 0.000 0.405 224 E N 1.187 121.414 120.200 0.044 0.000 2.058 224 E HA -0.247 4.103 4.350 0.000 0.000 0.194 224 E C 2.329 178.788 176.600 -0.235 0.000 0.997 224 E CA 1.441 57.814 56.400 -0.044 0.000 0.801 224 E CB -0.320 29.340 29.700 -0.066 0.000 0.746 224 E HN 0.544 nan 8.360 nan 0.000 0.450 225 A N 1.238 123.959 122.820 -0.165 0.000 1.902 225 A HA -0.203 4.117 4.320 0.000 0.000 0.217 225 A C 2.019 179.616 177.584 0.023 0.000 1.181 225 A CA 1.246 53.298 52.037 0.025 0.000 0.623 225 A CB -0.803 18.494 19.000 0.494 0.000 0.818 225 A HN 0.336 nan 8.150 nan 0.000 0.443 226 F N 0.650 120.360 119.950 -0.400 0.000 2.091 226 F HA -0.268 4.259 4.527 0.000 0.000 0.299 226 F C 2.204 177.858 175.800 -0.244 0.000 1.103 226 F CA 2.450 60.213 58.000 -0.395 0.000 1.228 226 F CB -0.616 38.033 39.000 -0.585 0.000 0.984 226 F HN 0.449 nan 8.300 nan 0.000 0.477 227 H N -0.546 118.387 119.070 -0.228 0.000 2.363 227 H HA -0.032 4.524 4.556 0.000 0.000 0.301 227 H C 2.270 177.357 175.328 -0.402 0.000 1.074 227 H CA 1.645 57.502 56.048 -0.318 0.000 1.354 227 H CB -0.267 29.390 29.762 -0.175 0.000 1.397 227 H HN 0.269 nan 8.280 nan 0.000 0.516 228 L N -0.601 120.364 121.223 -0.429 0.000 2.056 228 L HA -0.154 4.186 4.340 0.000 0.000 0.207 228 L C 1.145 177.485 176.870 -0.884 0.000 1.078 228 L CA 1.123 55.497 54.840 -0.776 0.000 0.749 228 L CB -0.099 41.184 42.059 -1.294 0.000 0.901 228 L HN 0.270 nan 8.230 nan 0.000 0.433 229 F N -1.295 118.531 119.950 -0.207 0.000 2.731 229 F HA 0.142 4.669 4.527 -0.000 0.000 0.298 229 F C 0.857 176.565 175.800 -0.152 0.000 1.106 229 F CA -0.645 57.150 58.000 -0.341 0.000 1.329 229 F CB -0.408 38.353 39.000 -0.399 0.000 1.100 229 F HN -0.009 nan 8.300 nan 0.000 0.592 230 Q N 0.997 120.730 119.800 -0.111 0.000 2.452 230 Q HA -0.207 4.133 4.340 0.000 0.000 0.318 230 Q C -0.520 175.461 176.000 -0.032 0.000 1.386 230 Q CA 0.436 56.123 55.803 -0.193 0.000 0.872 230 Q CB -1.763 26.896 28.738 -0.131 0.000 1.151 230 Q HN 0.446 nan 8.270 nan 0.000 0.417 231 I N -0.006 120.614 120.570 0.083 0.000 2.646 231 I HA 0.377 4.547 4.170 0.000 0.000 0.299 231 I C -2.106 174.222 176.117 0.352 0.000 1.036 231 I CA -2.704 58.712 61.300 0.194 0.000 1.074 231 I CB 2.055 40.152 38.000 0.162 0.000 1.258 231 I HN -0.110 nan 8.210 nan 0.000 0.430 232 P HA 0.043 nan 4.420 nan 0.000 0.264 232 P C 0.788 178.374 177.300 0.477 0.000 1.183 232 P CA 0.157 63.461 63.100 0.340 0.000 0.763 232 P CB 0.506 32.312 31.700 0.177 0.000 0.807 233 L N 2.837 124.338 121.223 0.462 0.000 2.137 233 L HA -0.260 4.080 4.340 0.000 0.000 0.213 233 L C 1.970 179.041 176.870 0.335 0.000 1.085 233 L CA 1.755 56.804 54.840 0.350 0.000 0.760 233 L CB -0.730 41.297 42.059 -0.053 0.000 0.893 233 L HN 0.516 nan 8.230 nan 0.000 0.434 234 E N -0.007 120.317 120.200 0.206 0.000 2.333 234 E HA -0.212 4.139 4.350 0.000 0.000 0.198 234 E C 1.586 178.259 176.600 0.123 0.000 1.007 234 E CA 0.755 57.232 56.400 0.129 0.000 0.845 234 E CB -0.146 29.602 29.700 0.080 0.000 0.766 234 E HN 0.515 nan 8.360 nan 0.000 0.507 235 K N 0.216 120.699 120.400 0.139 0.000 2.404 235 K HA 0.120 4.440 4.320 0.000 0.000 0.194 235 K C -0.223 176.317 176.600 -0.100 0.000 1.023 235 K CA -0.017 56.261 56.287 -0.015 0.000 1.094 235 K CB 0.270 32.706 32.500 -0.107 0.000 0.841 235 K HN -0.004 nan 8.250 nan 0.000 0.523 236 F N 1.794 121.799 119.950 0.092 0.000 2.399 236 F HA 0.232 4.759 4.527 -0.000 0.000 0.334 236 F C 0.313 176.171 175.800 0.096 0.000 1.097 236 F CA -0.499 57.564 58.000 0.106 0.000 1.076 236 F CB 1.165 40.249 39.000 0.139 0.000 1.162 236 F HN -0.166 nan 8.300 nan 0.000 0.495 237 E N 3.112 123.471 120.200 0.265 0.000 2.314 237 E HA 0.505 4.855 4.350 0.000 0.000 0.272 237 E C -1.243 175.481 176.600 0.207 0.000 0.884 237 E CA -0.768 55.755 56.400 0.206 0.000 0.753 237 E CB 3.004 32.780 29.700 0.126 0.000 1.213 237 E HN 0.414 nan 8.360 nan 0.000 0.432 238 I N 2.941 123.630 120.570 0.199 0.000 2.339 238 I HA 0.274 4.444 4.170 0.000 0.000 0.290 238 I C -0.956 175.230 176.117 0.115 0.000 0.994 238 I CA -0.800 60.588 61.300 0.147 0.000 1.191 238 I CB 0.987 39.052 38.000 0.108 0.000 1.343 238 I HN 0.213 nan 8.210 nan 0.000 0.458 239 L N 7.997 129.291 121.223 0.117 0.000 2.341 239 L HA 0.518 4.858 4.340 0.000 0.000 0.278 239 L C -0.590 176.367 176.870 0.145 0.000 1.005 239 L CA -0.472 54.449 54.840 0.134 0.000 0.818 239 L CB 1.854 44.001 42.059 0.148 0.000 1.259 239 L HN 0.253 nan 8.230 nan 0.000 0.418 240 V N 4.732 124.725 119.914 0.130 0.000 2.432 240 V HA 0.268 4.388 4.120 0.000 0.000 0.271 240 V C -0.793 175.406 176.094 0.176 0.000 1.046 240 V CA -0.303 62.055 62.300 0.096 0.000 0.945 240 V CB 0.655 32.498 31.823 0.033 0.000 0.992 240 V HN 0.834 nan 8.190 nan 0.000 0.471 241 H N 7.033 126.105 119.070 0.003 0.000 2.974 241 H HA 0.397 4.953 4.556 0.001 0.000 0.285 241 H C -2.442 172.819 175.328 -0.112 0.000 1.227 241 H CA -1.770 54.219 56.048 -0.099 0.000 1.569 241 H CB 2.000 31.772 29.762 0.016 0.000 1.648 241 H HN 0.300 nan 8.280 nan 0.000 0.521 242 P HA -0.249 nan 4.420 nan 0.000 0.217 242 P C 1.265 178.335 177.300 -0.384 0.000 1.162 242 P CA 1.562 64.498 63.100 -0.273 0.000 0.901 242 P CB 0.451 32.035 31.700 -0.193 0.000 0.793 243 Q N -1.140 118.315 119.800 -0.574 0.000 2.248 243 Q HA -0.098 4.242 4.340 0.000 0.000 0.208 243 Q C 1.144 176.896 176.000 -0.413 0.000 0.984 243 Q CA 1.462 56.981 55.803 -0.473 0.000 0.875 243 Q CB -1.032 27.447 28.738 -0.431 0.000 0.910 243 Q HN 0.061 nan 8.270 nan 0.000 0.433 244 S N -1.805 113.544 115.700 -0.584 0.000 3.521 244 S HA -0.164 4.307 4.470 0.000 0.000 0.328 244 S C 0.882 175.501 174.600 0.032 0.000 1.165 244 S CA 0.511 58.631 58.200 -0.133 0.000 0.941 244 S CB -1.658 61.520 63.200 -0.037 0.000 0.951 244 S HN 0.430 nan 8.310 nan 0.000 0.539 245 V N -2.086 117.851 119.914 0.039 0.000 2.599 245 V HA 0.324 4.444 4.120 0.000 0.000 0.245 245 V C 0.996 177.012 176.094 -0.129 0.000 1.046 245 V CA 0.717 63.016 62.300 -0.002 0.000 1.065 245 V CB -0.215 31.618 31.823 0.016 0.000 0.703 245 V HN 0.547 nan 8.190 nan 0.000 0.464 246 I N 1.297 121.976 120.570 0.182 0.000 2.352 246 I HA 0.252 4.422 4.170 0.000 0.000 0.290 246 I C 1.161 177.319 176.117 0.069 0.000 1.036 246 I CA -0.012 61.292 61.300 0.007 0.000 1.336 246 I CB 0.934 38.929 38.000 -0.008 0.000 1.407 246 I HN 0.255 nan 8.210 nan 0.000 0.497 247 H N 3.066 122.222 119.070 0.142 0.000 2.551 247 H HA 0.248 4.804 4.556 -0.000 0.000 0.266 247 H C 0.170 175.560 175.328 0.104 0.000 0.964 247 H CA -0.123 55.994 56.048 0.115 0.000 1.180 247 H CB 0.535 30.349 29.762 0.087 0.000 1.408 247 H HN 0.591 nan 8.280 nan 0.000 0.563 248 S N -0.505 115.309 115.700 0.189 0.000 2.732 248 S HA 0.226 4.696 4.470 0.000 0.000 0.276 248 S C -1.544 173.110 174.600 0.090 0.000 0.917 248 S CA -0.863 57.420 58.200 0.138 0.000 0.985 248 S CB 0.775 64.064 63.200 0.149 0.000 1.244 248 S HN 0.131 nan 8.310 nan 0.000 0.458 249 M N 1.334 120.968 119.600 0.056 0.000 2.667 249 M HA 0.749 5.229 4.480 0.000 0.000 0.286 249 M C -1.541 174.756 176.300 -0.005 0.000 1.270 249 M CA -0.885 54.430 55.300 0.025 0.000 0.826 249 M CB 2.248 34.844 32.600 -0.006 0.000 1.743 249 M HN 0.351 nan 8.290 nan 0.000 0.460 250 V N 0.629 120.543 119.914 -0.001 0.000 2.567 250 V HA 0.320 4.440 4.120 0.000 0.000 0.298 250 V C -0.929 175.167 176.094 0.004 0.000 1.047 250 V CA -0.651 61.611 62.300 -0.064 0.000 0.880 250 V CB 1.778 33.543 31.823 -0.096 0.000 1.009 250 V HN 0.843 nan 8.190 nan 0.000 0.429 251 E N 3.273 123.434 120.200 -0.065 0.000 2.249 251 E HA 0.515 4.865 4.350 0.000 0.000 0.280 251 E C -1.431 175.150 176.600 -0.032 0.000 1.016 251 E CA -0.438 55.969 56.400 0.013 0.000 0.830 251 E CB 1.125 30.804 29.700 -0.034 0.000 1.081 251 E HN 0.574 nan 8.360 nan 0.000 0.395 252 Y N 2.464 122.694 120.300 -0.116 0.000 2.480 252 Y HA 0.155 4.705 4.550 0.000 0.000 0.323 252 Y C 1.337 177.171 175.900 -0.109 0.000 1.267 252 Y CA -0.629 57.398 58.100 -0.122 0.000 1.336 252 Y CB 0.665 39.047 38.460 -0.130 0.000 1.361 252 Y HN 0.527 nan 8.280 nan 0.000 0.518 253 L N 0.153 121.402 121.223 0.044 0.000 2.187 253 L HA -0.187 4.153 4.340 0.000 0.000 0.213 253 L C 0.882 177.738 176.870 -0.024 0.000 1.100 253 L CA 1.652 56.481 54.840 -0.018 0.000 0.765 253 L CB -0.533 41.495 42.059 -0.051 0.000 0.904 253 L HN 0.691 nan 8.230 nan 0.000 0.437 254 D N -1.072 119.316 120.400 -0.021 0.000 2.328 254 D HA 0.126 4.766 4.640 0.000 0.000 0.226 254 D C 1.468 177.747 176.300 -0.035 0.000 1.066 254 D CA 0.649 54.622 54.000 -0.044 0.000 0.861 254 D CB 0.284 41.041 40.800 -0.073 0.000 0.912 254 D HN 0.229 nan 8.370 nan 0.000 0.521 255 G N -0.128 108.662 108.800 -0.016 0.000 2.225 255 G HA2 -0.314 3.646 3.960 0.000 0.000 0.254 255 G HA3 -0.314 3.646 3.960 0.000 0.000 0.254 255 G C 0.482 175.370 174.900 -0.020 0.000 0.988 255 G CA 0.178 45.266 45.100 -0.020 0.000 0.625 255 G HN 0.608 nan 8.290 nan 0.000 0.527 256 S N 0.689 116.374 115.700 -0.025 0.000 2.498 256 S HA 0.536 5.006 4.470 0.000 0.000 0.281 256 S C 0.486 175.087 174.600 0.003 0.000 1.265 256 S CA -0.292 57.876 58.200 -0.055 0.000 1.071 256 S CB -0.085 63.030 63.200 -0.142 0.000 0.894 256 S HN 0.431 nan 8.310 nan 0.000 0.491 257 I N 6.191 126.752 120.570 -0.015 0.000 2.362 257 I HA 0.329 4.499 4.170 0.000 0.000 0.289 257 I C -0.418 175.699 176.117 0.000 0.000 0.994 257 I CA -0.588 60.723 61.300 0.018 0.000 1.158 257 I CB 1.356 39.342 38.000 -0.025 0.000 1.315 257 I HN 0.438 nan 8.210 nan 0.000 0.451 258 L N 6.287 127.540 121.223 0.050 0.000 2.289 258 L HA 0.757 5.097 4.340 0.000 0.000 0.285 258 L C 0.117 177.017 176.870 0.049 0.000 1.049 258 L CA -0.394 54.465 54.840 0.032 0.000 0.804 258 L CB 1.520 43.611 42.059 0.054 0.000 1.195 258 L HN 0.660 nan 8.230 nan 0.000 0.428 259 A N 3.313 126.155 122.820 0.036 0.000 2.435 259 A HA 0.598 4.918 4.320 0.000 0.000 0.304 259 A C -1.176 176.447 177.584 0.065 0.000 1.064 259 A CA -0.560 51.503 52.037 0.044 0.000 0.727 259 A CB 2.095 21.105 19.000 0.017 0.000 1.284 259 A HN 0.582 nan 8.150 nan 0.000 0.415 260 Q N 1.848 121.698 119.800 0.083 0.000 2.325 260 Q HA 0.643 4.983 4.340 0.000 0.000 0.262 260 Q C -1.393 174.630 176.000 0.038 0.000 0.968 260 Q CA -0.106 55.760 55.803 0.103 0.000 0.877 260 Q CB 0.847 29.678 28.738 0.156 0.000 1.253 260 Q HN 0.688 nan 8.270 nan 0.000 0.448 261 I N 1.327 121.910 120.570 0.022 0.000 3.002 261 I HA 0.873 5.043 4.170 0.000 0.000 0.310 261 I C 0.341 176.426 176.117 -0.053 0.000 1.087 261 I CA -0.934 60.297 61.300 -0.114 0.000 1.017 261 I CB 2.583 40.617 38.000 0.058 0.000 1.226 261 I HN 0.748 nan 8.210 nan 0.000 0.443 262 G N 1.363 110.079 108.800 -0.141 0.000 2.341 262 G HA2 0.265 4.225 3.960 0.000 0.000 0.293 262 G HA3 0.265 4.225 3.960 0.000 0.000 0.293 262 G C -1.089 173.857 174.900 0.078 0.000 1.298 262 G CA -0.295 44.825 45.100 0.034 0.000 0.868 262 G HN 0.775 nan 8.290 nan 0.000 0.540 263 S N -0.060 115.693 115.700 0.088 0.000 2.634 263 S HA 0.614 5.084 4.470 0.000 0.000 0.261 263 S C -1.143 173.541 174.600 0.140 0.000 1.271 263 S CA -0.175 58.069 58.200 0.074 0.000 0.985 263 S CB 1.788 65.008 63.200 0.033 0.000 0.968 263 S HN 0.640 nan 8.310 nan 0.000 0.568 264 P HA 0.089 nan 4.420 nan 0.000 0.245 264 P C -0.234 177.075 177.300 0.014 0.000 1.212 264 P CA 0.071 63.197 63.100 0.044 0.000 0.774 264 P CB -0.259 31.460 31.700 0.032 0.000 0.999 265 D N 1.057 121.476 120.400 0.032 0.000 2.412 265 D HA -0.019 4.621 4.640 0.000 0.000 0.257 265 D C 1.288 177.603 176.300 0.025 0.000 1.217 265 D CA 0.084 54.103 54.000 0.032 0.000 0.897 265 D CB 0.696 41.521 40.800 0.043 0.000 1.132 265 D HN -0.153 nan 8.370 nan 0.000 0.493 266 M N 3.758 123.371 119.600 0.021 0.000 2.539 266 M HA -0.096 4.385 4.480 0.000 0.000 0.261 266 M C 1.729 178.057 176.300 0.047 0.000 1.069 266 M CA 0.890 56.203 55.300 0.021 0.000 1.081 266 M CB -0.558 32.057 32.600 0.024 0.000 1.412 266 M HN 0.394 nan 8.290 nan 0.000 0.482 267 R N -1.131 119.401 120.500 0.052 0.000 2.235 267 R HA -0.045 4.295 4.340 0.000 0.000 0.213 267 R C 2.025 178.372 176.300 0.078 0.000 1.059 267 R CA 1.194 57.331 56.100 0.061 0.000 0.997 267 R CB -0.345 29.985 30.300 0.051 0.000 0.884 267 R HN 0.330 nan 8.270 nan 0.000 0.462 268 T N 1.617 116.220 114.554 0.082 0.000 2.639 268 T HA -0.073 4.277 4.350 0.000 0.000 0.261 268 T C -1.018 173.768 174.700 0.144 0.000 1.053 268 T CA 1.271 63.437 62.100 0.109 0.000 1.158 268 T CB -0.871 68.061 68.868 0.108 0.000 0.863 268 T HN 0.219 nan 8.240 nan 0.000 0.413 269 P HA -0.006 nan 4.420 nan 0.000 0.215 269 P C 1.562 178.983 177.300 0.202 0.000 1.153 269 P CA 1.178 64.370 63.100 0.153 0.000 0.853 269 P CB -0.263 31.483 31.700 0.077 0.000 0.788 270 I N -0.000 120.657 120.570 0.146 0.000 2.226 270 I HA -0.162 4.008 4.170 0.000 0.000 0.245 270 I C 2.743 178.946 176.117 0.144 0.000 1.100 270 I CA 1.804 63.197 61.300 0.156 0.000 1.374 270 I CB -1.271 36.800 38.000 0.118 0.000 1.057 270 I HN 0.004 nan 8.210 nan 0.000 0.413 271 G N -0.259 108.614 108.800 0.121 0.000 2.422 271 G HA2 -0.330 3.630 3.960 0.000 0.000 0.218 271 G HA3 -0.330 3.630 3.960 0.000 0.000 0.218 271 G C 1.453 176.432 174.900 0.130 0.000 1.146 271 G CA 1.240 46.394 45.100 0.090 0.000 0.769 271 G HN 0.443 nan 8.290 nan 0.000 0.547 272 H N 1.398 120.542 119.070 0.123 0.000 2.267 272 H HA -0.157 4.399 4.556 0.000 0.000 0.297 272 H C 2.809 178.266 175.328 0.214 0.000 1.080 272 H CA 3.025 59.181 56.048 0.180 0.000 1.278 272 H CB -0.641 29.235 29.762 0.191 0.000 1.365 272 H HN 0.311 nan 8.280 nan 0.000 0.489 273 T N -1.298 113.301 114.554 0.076 0.000 2.881 273 T HA -0.150 4.200 4.350 0.000 0.000 0.270 273 T C 1.994 176.855 174.700 0.268 0.000 1.068 273 T CA 1.291 63.453 62.100 0.102 0.000 1.131 273 T CB -0.475 68.523 68.868 0.217 0.000 0.871 273 T HN 0.265 nan 8.240 nan 0.000 0.479 274 L N 0.900 122.145 121.223 0.037 0.000 2.209 274 L HA 0.526 4.866 4.340 0.000 0.000 0.207 274 L C 2.572 179.260 176.870 -0.303 0.000 1.094 274 L CA 1.378 55.920 54.840 -0.497 0.000 0.790 274 L CB -0.916 40.778 42.059 -0.608 0.000 0.932 274 L HN 0.345 nan 8.230 nan 0.000 0.447 275 A N -1.954 120.823 122.820 -0.072 0.000 2.115 275 A HA -0.002 4.318 4.320 0.000 0.000 0.211 275 A C 0.699 178.301 177.584 0.030 0.000 1.169 275 A CA -0.412 51.619 52.037 -0.009 0.000 0.787 275 A CB -0.901 18.107 19.000 0.014 0.000 0.858 275 A HN 0.471 nan 8.150 nan 0.000 0.474 276 W N 2.690 123.912 121.300 -0.130 0.000 2.480 276 W HA 0.057 4.716 4.660 -0.000 0.000 0.337 276 W C -1.302 175.212 176.519 -0.008 0.000 1.201 276 W CA -0.076 57.209 57.345 -0.099 0.000 1.309 276 W CB 0.734 30.081 29.460 -0.188 0.000 1.168 276 W HN 0.167 nan 8.180 nan 0.000 0.566 277 P HA -0.038 nan 4.420 nan 0.000 0.245 277 P C -0.509 176.501 177.300 -0.484 0.000 1.212 277 P CA 0.968 63.321 63.100 -1.246 0.000 0.774 277 P CB 0.262 31.196 31.700 -1.277 0.000 0.999 278 K N 0.197 120.452 120.400 -0.242 0.000 2.148 278 K HA 0.409 4.729 4.320 0.000 0.000 0.239 278 K C 0.621 177.205 176.600 -0.027 0.000 1.018 278 K CA -0.787 55.434 56.287 -0.111 0.000 0.923 278 K CB 1.056 33.506 32.500 -0.082 0.000 1.117 278 K HN -0.146 nan 8.250 nan 0.000 0.477 279 R N 1.086 121.592 120.500 0.010 0.000 2.787 279 R HA 0.509 4.849 4.340 0.000 0.000 0.271 279 R C -0.135 176.188 176.300 0.039 0.000 0.993 279 R CA -0.643 55.493 56.100 0.060 0.000 0.993 279 R CB 1.611 31.961 30.300 0.083 0.000 1.155 279 R HN 0.775 nan 8.270 nan 0.000 0.486 280 M N -1.211 118.422 119.600 0.055 0.000 2.575 280 M HA 0.522 5.002 4.480 0.000 0.000 0.284 280 M C -0.611 175.717 176.300 0.048 0.000 1.253 280 M CA -0.946 54.377 55.300 0.038 0.000 0.861 280 M CB 2.426 35.046 32.600 0.034 0.000 1.733 280 M HN 0.091 nan 8.290 nan 0.000 0.462 281 E N 2.404 122.625 120.200 0.036 0.000 2.354 281 E HA 0.400 4.750 4.350 0.000 0.000 0.269 281 E C -0.630 175.994 176.600 0.040 0.000 1.036 281 E CA 0.373 56.796 56.400 0.038 0.000 0.876 281 E CB 1.590 31.306 29.700 0.026 0.000 1.009 281 E HN 0.772 nan 8.360 nan 0.000 0.416 282 T N -0.884 113.697 114.554 0.045 0.000 2.933 282 T HA 0.334 4.684 4.350 0.000 0.000 0.305 282 T C -2.132 172.593 174.700 0.041 0.000 1.092 282 T CA -1.603 60.523 62.100 0.044 0.000 1.008 282 T CB 1.897 70.797 68.868 0.055 0.000 1.102 282 T HN 0.128 nan 8.240 nan 0.000 0.469 283 P HA 0.131 nan 4.420 nan 0.000 0.242 283 P C 0.720 178.042 177.300 0.036 0.000 1.198 283 P CA 0.018 63.137 63.100 0.032 0.000 0.756 283 P CB -0.702 31.014 31.700 0.027 0.000 0.911 284 A N 0.918 123.764 122.820 0.044 0.000 2.587 284 A HA -0.086 4.234 4.320 0.000 0.000 0.233 284 A C 0.529 178.138 177.584 0.043 0.000 1.049 284 A CA 0.078 52.143 52.037 0.048 0.000 0.754 284 A CB -0.318 18.719 19.000 0.062 0.000 0.977 284 A HN 0.277 nan 8.150 nan 0.000 0.509 285 E N 1.526 121.748 120.200 0.036 0.000 2.366 285 E HA 0.285 4.636 4.350 0.000 0.000 0.266 285 E C -0.545 176.071 176.600 0.028 0.000 1.051 285 E CA -0.269 56.147 56.400 0.027 0.000 0.884 285 E CB 0.533 30.243 29.700 0.016 0.000 1.006 285 E HN 0.559 nan 8.360 nan 0.000 0.417 286 S N 4.095 119.811 115.700 0.026 0.000 2.416 286 S HA 0.140 4.610 4.470 0.000 0.000 0.287 286 S C 0.109 174.706 174.600 -0.004 0.000 1.139 286 S CA -0.498 57.721 58.200 0.032 0.000 1.058 286 S CB 0.272 63.501 63.200 0.049 0.000 0.967 286 S HN 0.494 nan 8.310 nan 0.000 0.495 287 L N 4.020 125.212 121.223 -0.051 0.000 2.628 287 L HA -0.015 4.326 4.340 0.000 0.000 0.274 287 L C 0.177 176.921 176.870 -0.209 0.000 1.209 287 L CA 0.326 55.046 54.840 -0.199 0.000 0.930 287 L CB 0.266 42.090 42.059 -0.391 0.000 1.183 287 L HN 0.565 nan 8.230 nan 0.000 0.492 288 D N 5.124 125.429 120.400 -0.158 0.000 2.428 288 D HA 0.050 4.690 4.640 0.000 0.000 0.221 288 D C 0.744 176.999 176.300 -0.076 0.000 1.123 288 D CA -0.261 53.714 54.000 -0.041 0.000 0.869 288 D CB 0.630 41.425 40.800 -0.007 0.000 1.032 288 D HN 0.380 nan 8.370 nan 0.000 0.506 289 F N 1.448 121.409 119.950 0.018 0.000 2.451 289 F HA -0.106 4.422 4.527 0.001 0.000 0.299 289 F C 2.463 178.272 175.800 0.015 0.000 1.101 289 F CA 0.717 58.728 58.000 0.018 0.000 1.436 289 F CB -0.124 38.888 39.000 0.021 0.000 1.074 289 F HN 0.313 nan 8.300 nan 0.000 0.553 290 T N -0.562 114.097 114.554 0.174 0.000 2.857 290 T HA -0.098 4.252 4.350 0.000 0.000 0.266 290 T C 1.998 176.733 174.700 0.059 0.000 1.048 290 T CA 0.908 63.070 62.100 0.103 0.000 1.139 290 T CB -0.013 68.901 68.868 0.078 0.000 0.874 290 T HN 0.036 nan 8.240 nan 0.000 0.455 291 K N 1.098 121.518 120.400 0.034 0.000 2.228 291 K HA 0.178 4.498 4.320 0.000 0.000 0.202 291 K C 2.111 178.710 176.600 -0.003 0.000 1.051 291 K CA 0.410 56.701 56.287 0.008 0.000 0.960 291 K CB -0.577 31.918 32.500 -0.008 0.000 0.743 291 K HN 0.274 nan 8.250 nan 0.000 0.458 292 L N 0.867 122.086 121.223 -0.007 0.000 2.095 292 L HA 0.014 4.354 4.340 0.000 0.000 0.204 292 L C 1.694 178.575 176.870 0.018 0.000 1.080 292 L CA 1.429 56.258 54.840 -0.018 0.000 0.759 292 L CB -0.084 41.942 42.059 -0.055 0.000 0.914 292 L HN 0.151 nan 8.230 nan 0.000 0.439 293 R N -1.176 119.358 120.500 0.056 0.000 2.458 293 R HA -0.277 4.063 4.340 0.000 0.000 0.153 293 R C 0.296 176.634 176.300 0.064 0.000 0.893 293 R CA 2.357 58.495 56.100 0.063 0.000 1.817 293 R CB -0.987 29.336 30.300 0.038 0.000 0.994 293 R HN 0.602 nan 8.270 nan 0.000 0.638 294 Q N -0.407 119.417 119.800 0.040 0.000 2.387 294 Q HA 0.624 4.965 4.340 0.000 0.000 0.273 294 Q C -0.800 175.213 176.000 0.021 0.000 1.089 294 Q CA -0.501 55.322 55.803 0.034 0.000 0.824 294 Q CB 2.336 31.079 28.738 0.009 0.000 1.367 294 Q HN 0.125 nan 8.270 nan 0.000 0.443 295 M N 1.636 121.249 119.600 0.023 0.000 2.326 295 M HA 0.389 4.870 4.480 0.000 0.000 0.292 295 M C -1.575 174.594 176.300 -0.219 0.000 1.081 295 M CA -0.587 54.695 55.300 -0.030 0.000 0.919 295 M CB 2.193 34.859 32.600 0.110 0.000 1.634 295 M HN 0.464 nan 8.290 nan 0.000 0.451 296 D N 2.427 122.592 120.400 -0.392 0.000 2.340 296 D HA 0.680 5.320 4.640 0.000 0.000 0.240 296 D C -1.461 174.389 176.300 -0.750 0.000 1.001 296 D CA 0.009 53.768 54.000 -0.402 0.000 0.888 296 D CB 2.339 43.036 40.800 -0.170 0.000 1.310 296 D HN 0.294 nan 8.370 nan 0.000 0.474 297 F N 0.498 120.518 119.950 0.117 0.000 2.581 297 F HA 0.297 4.825 4.527 0.001 0.000 0.311 297 F C 0.259 176.098 175.800 0.066 0.000 1.113 297 F CA -0.859 57.197 58.000 0.093 0.000 0.935 297 F CB 2.207 41.231 39.000 0.041 0.000 1.232 297 F HN 0.219 nan 8.300 nan 0.000 0.445 298 E N 1.248 121.583 120.200 0.224 0.000 2.430 298 E HA 0.828 5.178 4.350 0.000 0.000 0.279 298 E C -1.725 174.952 176.600 0.129 0.000 1.003 298 E CA -1.494 54.994 56.400 0.147 0.000 0.801 298 E CB 2.010 31.768 29.700 0.098 0.000 1.313 298 E HN 0.658 nan 8.360 nan 0.000 0.459 299 A N 1.715 124.599 122.820 0.108 0.000 2.322 299 A HA 0.532 4.852 4.320 0.000 0.000 0.269 299 A C -2.053 175.568 177.584 0.062 0.000 1.094 299 A CA -1.227 50.869 52.037 0.099 0.000 0.807 299 A CB -0.182 18.887 19.000 0.115 0.000 1.047 299 A HN 0.547 nan 8.150 nan 0.000 0.487 300 P HA 0.098 nan 4.420 nan 0.000 0.275 300 P C -1.039 176.205 177.300 -0.095 0.000 1.228 300 P CA -0.174 62.852 63.100 -0.123 0.000 0.786 300 P CB 0.781 32.289 31.700 -0.320 0.000 0.927 301 D N 2.079 122.498 120.400 0.031 0.000 2.468 301 D HA 0.065 4.705 4.640 0.000 0.000 0.218 301 D C 0.495 176.874 176.300 0.131 0.000 1.155 301 D CA -0.460 53.623 54.000 0.139 0.000 0.924 301 D CB 0.011 40.945 40.800 0.223 0.000 1.029 301 D HN 0.220 nan 8.370 nan 0.000 0.515 302 Y N 1.699 122.096 120.300 0.163 0.000 2.483 302 Y HA -0.091 4.459 4.550 0.001 0.000 0.291 302 Y C 2.049 178.006 175.900 0.094 0.000 1.143 302 Y CA 0.862 59.043 58.100 0.134 0.000 1.289 302 Y CB 0.280 38.793 38.460 0.088 0.000 0.983 302 Y HN 0.464 nan 8.280 nan 0.000 0.556 303 E N -0.685 119.625 120.200 0.183 0.000 2.190 303 E HA -0.026 4.324 4.350 0.000 0.000 0.191 303 E C 1.936 178.526 176.600 -0.018 0.000 0.978 303 E CA 0.293 56.742 56.400 0.082 0.000 0.839 303 E CB 0.053 29.790 29.700 0.061 0.000 0.787 303 E HN 0.382 nan 8.360 nan 0.000 0.473 304 R N -0.308 120.137 120.500 -0.090 0.000 2.246 304 R HA 0.104 4.444 4.340 0.000 0.000 0.199 304 R C -0.094 175.758 176.300 -0.746 0.000 0.984 304 R CA 0.467 56.319 56.100 -0.413 0.000 1.015 304 R CB 0.405 30.394 30.300 -0.519 0.000 0.930 304 R HN 0.019 nan 8.270 nan 0.000 0.475 305 F N 0.553 120.525 119.950 0.036 0.000 2.710 305 F HA 0.288 4.816 4.527 0.000 0.000 0.345 305 F C -1.716 174.105 175.800 0.035 0.000 1.362 305 F CA -2.075 55.940 58.000 0.026 0.000 1.175 305 F CB 1.735 40.734 39.000 -0.001 0.000 1.561 305 F HN -0.171 nan 8.300 nan 0.000 0.593 306 P HA -0.206 nan 4.420 nan 0.000 0.223 306 P C 1.473 178.847 177.300 0.122 0.000 1.144 306 P CA 1.251 64.426 63.100 0.125 0.000 0.783 306 P CB 0.333 32.065 31.700 0.053 0.000 0.771 307 A N 0.812 123.700 122.820 0.114 0.000 1.908 307 A HA -0.172 4.148 4.320 0.000 0.000 0.218 307 A C 2.392 180.040 177.584 0.107 0.000 1.181 307 A CA 1.453 53.539 52.037 0.083 0.000 0.627 307 A CB -1.605 17.438 19.000 0.071 0.000 0.818 307 A HN 0.168 nan 8.150 nan 0.000 0.445 308 L N -0.845 120.469 121.223 0.151 0.000 2.127 308 L HA -0.181 4.160 4.340 0.000 0.000 0.211 308 L C 2.680 179.702 176.870 0.253 0.000 1.089 308 L CA 1.743 56.699 54.840 0.193 0.000 0.757 308 L CB -0.893 41.264 42.059 0.163 0.000 0.899 308 L HN 0.356 nan 8.230 nan 0.000 0.434 309 T N -0.019 114.682 114.554 0.245 0.000 2.857 309 T HA -0.044 4.306 4.350 0.000 0.000 0.266 309 T C 1.988 176.725 174.700 0.063 0.000 1.048 309 T CA 0.854 63.038 62.100 0.141 0.000 1.139 309 T CB -0.086 68.853 68.868 0.117 0.000 0.874 309 T HN 0.189 nan 8.240 nan 0.000 0.455 310 L N 0.798 122.057 121.223 0.060 0.000 2.083 310 L HA -0.056 4.285 4.340 0.000 0.000 0.209 310 L C 3.019 179.898 176.870 0.015 0.000 1.083 310 L CA 1.147 56.004 54.840 0.029 0.000 0.752 310 L CB -0.649 41.426 42.059 0.027 0.000 0.899 310 L HN 0.233 nan 8.230 nan 0.000 0.433 311 A N -0.353 122.483 122.820 0.028 0.000 1.873 311 A HA -0.259 4.061 4.320 0.000 0.000 0.215 311 A C 2.246 179.811 177.584 -0.033 0.000 1.186 311 A CA 1.847 53.886 52.037 0.005 0.000 0.616 311 A CB -0.482 18.533 19.000 0.024 0.000 0.823 311 A HN 0.323 nan 8.150 nan 0.000 0.442 312 M N 0.422 120.014 119.600 -0.013 0.000 2.080 312 M HA -0.189 4.291 4.480 0.000 0.000 0.260 312 M C 1.800 178.046 176.300 -0.089 0.000 1.068 312 M CA 2.232 57.499 55.300 -0.055 0.000 1.109 312 M CB -0.623 31.962 32.600 -0.026 0.000 1.342 312 M HN 0.560 nan 8.290 nan 0.000 0.405 313 E N -1.075 119.089 120.200 -0.059 0.000 2.051 313 E HA -0.165 4.185 4.350 0.000 0.000 0.192 313 E C 1.989 178.543 176.600 -0.076 0.000 0.991 313 E CA 1.619 57.981 56.400 -0.062 0.000 0.799 313 E CB -0.325 29.354 29.700 -0.036 0.000 0.748 313 E HN 0.496 nan 8.360 nan 0.000 0.449 314 S N 1.087 116.747 115.700 -0.066 0.000 2.359 314 S HA -0.166 4.304 4.470 0.000 0.000 0.224 314 S C 2.104 176.638 174.600 -0.110 0.000 1.035 314 S CA 1.109 59.269 58.200 -0.067 0.000 1.018 314 S CB -0.274 62.901 63.200 -0.041 0.000 0.876 314 S HN 0.219 nan 8.310 nan 0.000 0.448 315 I N 1.159 121.625 120.570 -0.175 0.000 2.252 315 I HA -0.173 3.997 4.170 0.000 0.000 0.245 315 I C 2.492 178.410 176.117 -0.333 0.000 1.102 315 I CA 1.141 62.250 61.300 -0.318 0.000 1.385 315 I CB -0.342 37.351 38.000 -0.511 0.000 1.064 315 I HN 0.208 nan 8.210 nan 0.000 0.414 316 K N 0.793 121.043 120.400 -0.250 0.000 2.026 316 K HA -0.209 4.111 4.320 0.000 0.000 0.208 316 K C 2.440 178.964 176.600 -0.126 0.000 1.048 316 K CA 1.851 58.025 56.287 -0.189 0.000 0.929 316 K CB -0.108 32.314 32.500 -0.131 0.000 0.713 316 K HN 0.153 nan 8.250 nan 0.000 0.439 317 S N -0.910 114.730 115.700 -0.100 0.000 2.345 317 S HA 0.030 4.500 4.470 0.000 0.000 0.220 317 S C 0.893 175.455 174.600 -0.064 0.000 1.031 317 S CA 1.461 59.620 58.200 -0.069 0.000 0.996 317 S CB -0.608 62.558 63.200 -0.057 0.000 0.882 317 S HN 0.712 nan 8.310 nan 0.000 0.445 318 G N -0.651 108.105 108.800 -0.074 0.000 2.587 318 G HA2 0.318 4.278 3.960 0.000 0.000 0.212 318 G HA3 0.318 4.278 3.960 0.000 0.000 0.212 318 G C 0.848 175.735 174.900 -0.022 0.000 1.327 318 G CA -0.116 44.959 45.100 -0.042 0.000 0.898 318 G HN 1.747 nan 8.290 nan 0.000 0.551 319 G N -0.942 107.858 108.800 0.001 0.000 2.591 319 G HA2 0.169 4.129 3.960 0.000 0.000 0.298 319 G HA3 0.169 4.129 3.960 0.000 0.000 0.298 319 G C 1.543 176.432 174.900 -0.018 0.000 1.195 319 G CA 2.555 47.647 45.100 -0.013 0.000 0.989 319 G HN 2.582 nan 8.290 nan 0.000 0.551 320 A N -0.089 122.702 122.820 -0.048 0.000 2.275 320 A HA 0.357 4.677 4.320 0.000 0.000 0.212 320 A C 2.268 179.826 177.584 -0.043 0.000 1.201 320 A CA 1.386 53.392 52.037 -0.051 0.000 0.843 320 A CB -0.208 18.735 19.000 -0.095 0.000 0.873 320 A HN 0.505 nan 8.150 nan 0.000 0.492 321 R N 0.996 121.472 120.500 -0.041 0.000 2.122 321 R HA -0.149 4.191 4.340 0.000 0.000 0.236 321 R C -0.594 175.703 176.300 -0.005 0.000 1.129 321 R CA 2.159 58.240 56.100 -0.030 0.000 0.925 321 R CB -2.060 28.217 30.300 -0.038 0.000 0.850 321 R HN 0.441 nan 8.270 nan 0.000 0.431 322 P HA -0.135 nan 4.420 nan 0.000 0.216 322 P C 1.136 178.454 177.300 0.030 0.000 1.153 322 P CA 1.937 65.048 63.100 0.019 0.000 0.858 322 P CB -0.172 31.553 31.700 0.042 0.000 0.789 323 A N 0.088 122.925 122.820 0.029 0.000 1.883 323 A HA -0.150 4.170 4.320 0.000 0.000 0.217 323 A C 2.544 180.165 177.584 0.062 0.000 1.186 323 A CA 2.269 54.329 52.037 0.038 0.000 0.624 323 A CB -1.702 17.315 19.000 0.029 0.000 0.822 323 A HN 0.084 nan 8.150 nan 0.000 0.444 324 V N 0.049 120.003 119.914 0.068 0.000 2.295 324 V HA -0.339 3.781 4.120 0.000 0.000 0.246 324 V C 2.610 178.754 176.094 0.083 0.000 1.049 324 V CA 2.327 64.695 62.300 0.114 0.000 1.024 324 V CB -0.791 31.101 31.823 0.115 0.000 0.648 324 V HN 0.745 nan 8.190 nan 0.000 0.447 325 M N 0.877 120.509 119.600 0.053 0.000 2.073 325 M HA -0.271 4.210 4.480 0.000 0.000 0.258 325 M C 2.154 178.476 176.300 0.037 0.000 1.070 325 M CA 2.840 58.163 55.300 0.039 0.000 1.103 325 M CB -0.547 32.067 32.600 0.025 0.000 1.321 325 M HN 0.479 nan 8.290 nan 0.000 0.405 326 N N 0.415 119.138 118.700 0.038 0.000 2.104 326 N HA -0.122 4.618 4.740 0.000 0.000 0.190 326 N C 1.644 177.178 175.510 0.039 0.000 1.024 326 N CA 2.318 55.390 53.050 0.037 0.000 0.853 326 N CB -0.335 38.175 38.487 0.038 0.000 1.008 326 N HN 0.498 nan 8.380 nan 0.000 0.424 327 A N 0.495 123.345 122.820 0.050 0.000 1.845 327 A HA 0.016 4.336 4.320 0.000 0.000 0.215 327 A C 2.421 180.027 177.584 0.038 0.000 1.195 327 A CA 2.215 54.282 52.037 0.050 0.000 0.616 327 A CB -1.529 17.512 19.000 0.068 0.000 0.832 327 A HN 0.463 nan 8.150 nan 0.000 0.443 328 A N 0.181 123.026 122.820 0.042 0.000 1.917 328 A HA -0.299 4.022 4.320 0.000 0.000 0.219 328 A C 1.967 179.560 177.584 0.016 0.000 1.182 328 A CA 2.479 54.532 52.037 0.027 0.000 0.633 328 A CB -0.925 18.095 19.000 0.033 0.000 0.819 328 A HN 0.678 nan 8.150 nan 0.000 0.448 329 N N -0.337 118.374 118.700 0.018 0.000 2.120 329 N HA -0.171 4.569 4.740 0.000 0.000 0.188 329 N C 1.674 177.196 175.510 0.019 0.000 1.024 329 N CA 1.713 54.769 53.050 0.011 0.000 0.852 329 N CB -0.213 38.282 38.487 0.013 0.000 1.003 329 N HN 0.471 nan 8.380 nan 0.000 0.424 330 E N 0.382 120.597 120.200 0.025 0.000 2.065 330 E HA -0.202 4.148 4.350 0.000 0.000 0.201 330 E C 2.012 178.629 176.600 0.029 0.000 1.016 330 E CA 1.024 57.441 56.400 0.028 0.000 0.818 330 E CB -0.346 29.369 29.700 0.026 0.000 0.749 330 E HN 0.466 nan 8.360 nan 0.000 0.453 331 I N 1.016 121.598 120.570 0.021 0.000 2.142 331 I HA -0.232 3.938 4.170 0.000 0.000 0.240 331 I C 2.574 178.708 176.117 0.028 0.000 1.078 331 I CA 1.208 62.519 61.300 0.018 0.000 1.343 331 I CB -1.536 36.468 38.000 0.006 0.000 1.046 331 I HN -0.021 nan 8.210 nan 0.000 0.405 332 A N 0.722 123.555 122.820 0.021 0.000 1.917 332 A HA -0.173 4.147 4.320 0.000 0.000 0.219 332 A C 2.565 180.188 177.584 0.065 0.000 1.182 332 A CA 2.139 54.191 52.037 0.024 0.000 0.633 332 A CB -1.051 17.943 19.000 -0.010 0.000 0.819 332 A HN 0.264 nan 8.150 nan 0.000 0.448 333 V N -0.296 119.658 119.914 0.066 0.000 2.295 333 V HA -0.236 3.884 4.120 0.000 0.000 0.246 333 V C 3.064 179.259 176.094 0.170 0.000 1.049 333 V CA 1.967 64.344 62.300 0.129 0.000 1.024 333 V CB -1.234 30.647 31.823 0.097 0.000 0.648 333 V HN 0.630 nan 8.190 nan 0.000 0.447 334 A N -0.175 122.704 122.820 0.099 0.000 1.978 334 A HA -0.126 4.195 4.320 0.000 0.000 0.220 334 A C 2.383 180.007 177.584 0.067 0.000 1.170 334 A CA 2.093 54.172 52.037 0.071 0.000 0.636 334 A CB -0.659 18.365 19.000 0.040 0.000 0.810 334 A HN 0.580 nan 8.150 nan 0.000 0.448 335 A N -0.939 121.931 122.820 0.083 0.000 1.873 335 A HA 0.008 4.328 4.320 0.000 0.000 0.215 335 A C 2.023 179.672 177.584 0.108 0.000 1.186 335 A CA 1.548 53.629 52.037 0.074 0.000 0.616 335 A CB -0.749 18.293 19.000 0.070 0.000 0.823 335 A HN 0.724 nan 8.150 nan 0.000 0.442 336 F N 0.848 120.812 119.950 0.023 0.000 2.095 336 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 336 F C 1.864 177.700 175.800 0.060 0.000 1.104 336 F CA 1.747 59.776 58.000 0.048 0.000 1.232 336 F CB -0.414 38.626 39.000 0.066 0.000 0.987 336 F HN 0.136 nan 8.300 nan 0.000 0.475 337 L N -0.121 121.045 121.223 -0.094 0.000 2.083 337 L HA -0.195 4.145 4.340 0.000 0.000 0.209 337 L C 1.555 178.326 176.870 -0.165 0.000 1.083 337 L CA 1.704 56.430 54.840 -0.190 0.000 0.752 337 L CB -0.750 41.302 42.059 -0.011 0.000 0.899 337 L HN 0.090 nan 8.230 nan 0.000 0.433 338 D N 0.446 120.795 120.400 -0.085 0.000 2.323 338 D HA -0.037 4.603 4.640 0.000 0.000 0.239 338 D C 0.495 176.750 176.300 -0.075 0.000 1.129 338 D CA 0.077 54.039 54.000 -0.062 0.000 0.865 338 D CB -0.044 40.741 40.800 -0.024 0.000 0.913 338 D HN 0.066 nan 8.370 nan 0.000 0.517 339 K N -0.697 119.620 120.400 -0.139 0.000 3.020 339 K HA -0.272 4.048 4.320 0.000 0.000 0.266 339 K C 0.880 177.458 176.600 -0.037 0.000 1.067 339 K CA 0.679 56.893 56.287 -0.122 0.000 0.780 339 K CB -0.839 31.598 32.500 -0.105 0.000 1.220 339 K HN 0.316 nan 8.250 nan 0.000 0.483 340 K N 0.202 120.599 120.400 -0.006 0.000 2.314 340 K HA 0.108 4.428 4.320 0.000 0.000 0.198 340 K C 1.265 177.894 176.600 0.049 0.000 1.045 340 K CA 1.005 57.303 56.287 0.018 0.000 0.988 340 K CB 0.088 32.598 32.500 0.018 0.000 0.783 340 K HN 0.445 nan 8.250 nan 0.000 0.484 341 I N -4.014 116.615 120.570 0.098 0.000 3.264 341 I HA 0.532 4.702 4.170 0.000 0.000 0.315 341 I C -0.075 176.202 176.117 0.266 0.000 1.154 341 I CA -1.485 59.899 61.300 0.141 0.000 0.962 341 I CB 1.626 39.701 38.000 0.124 0.000 1.265 341 I HN -0.200 nan 8.210 nan 0.000 0.463 342 G N 0.206 109.138 108.800 0.220 0.000 2.477 342 G HA2 0.316 4.276 3.960 0.000 0.000 0.304 342 G HA3 0.316 4.276 3.960 0.000 0.000 0.304 342 G C -0.153 174.883 174.900 0.226 0.000 1.175 342 G CA -0.482 44.787 45.100 0.282 0.000 0.907 342 G HN 0.746 nan 8.290 nan 0.000 0.509 343 F N 0.459 120.400 119.950 -0.016 0.000 2.095 343 F HA -0.084 4.444 4.527 0.001 0.000 0.298 343 F C 2.298 177.902 175.800 -0.326 0.000 1.104 343 F CA 1.500 59.163 58.000 -0.561 0.000 1.232 343 F CB -0.018 38.730 39.000 -0.420 0.000 0.987 343 F HN 0.205 nan 8.300 nan 0.000 0.475 344 L N -0.052 121.081 121.223 -0.150 0.000 2.622 344 L HA -0.113 4.227 4.340 0.000 0.000 0.233 344 L C 1.514 178.272 176.870 -0.186 0.000 1.156 344 L CA 0.467 55.185 54.840 -0.202 0.000 0.866 344 L CB -0.720 41.307 42.059 -0.053 0.000 0.980 344 L HN 0.156 nan 8.230 nan 0.000 0.448 345 D N 0.417 120.725 120.400 -0.153 0.000 2.213 345 D HA -0.057 4.583 4.640 0.000 0.000 0.205 345 D C 2.291 178.514 176.300 -0.128 0.000 0.961 345 D CA 0.835 54.778 54.000 -0.095 0.000 0.853 345 D CB 0.254 41.040 40.800 -0.023 0.000 0.967 345 D HN 0.321 nan 8.370 nan 0.000 0.496 346 I N 1.776 122.215 120.570 -0.218 0.000 2.113 346 I HA -0.326 3.844 4.170 0.000 0.000 0.242 346 I C 2.532 178.557 176.117 -0.153 0.000 1.064 346 I CA 1.494 62.673 61.300 -0.200 0.000 1.320 346 I CB -0.316 37.479 38.000 -0.342 0.000 1.028 346 I HN -0.062 nan 8.210 nan 0.000 0.406 347 A N 0.399 123.110 122.820 -0.182 0.000 2.015 347 A HA -0.164 4.156 4.320 0.000 0.000 0.219 347 A C 2.268 179.810 177.584 -0.070 0.000 1.163 347 A CA 1.311 53.283 52.037 -0.108 0.000 0.646 347 A CB -0.348 18.590 19.000 -0.103 0.000 0.806 347 A HN 0.373 nan 8.150 nan 0.000 0.448 348 K N -0.224 120.129 120.400 -0.077 0.000 2.025 348 K HA 0.000 4.320 4.320 0.000 0.000 0.207 348 K C 1.735 178.309 176.600 -0.044 0.000 1.049 348 K CA 1.480 57.736 56.287 -0.052 0.000 0.933 348 K CB -0.345 32.124 32.500 -0.051 0.000 0.714 348 K HN 0.487 nan 8.250 nan 0.000 0.438 349 I N 0.928 121.468 120.570 -0.049 0.000 2.179 349 I HA -0.280 3.890 4.170 0.000 0.000 0.242 349 I C 2.236 178.334 176.117 -0.032 0.000 1.088 349 I CA 1.096 62.370 61.300 -0.043 0.000 1.357 349 I CB -0.347 37.632 38.000 -0.036 0.000 1.051 349 I HN -0.062 nan 8.210 nan 0.000 0.409 350 V N 0.865 120.763 119.914 -0.027 0.000 2.332 350 V HA -0.326 3.794 4.120 0.000 0.000 0.248 350 V C 2.495 178.591 176.094 0.003 0.000 1.055 350 V CA 2.309 64.604 62.300 -0.008 0.000 1.038 350 V CB -0.743 31.073 31.823 -0.011 0.000 0.651 350 V HN 0.527 nan 8.190 nan 0.000 0.450 351 E N 0.324 120.522 120.200 -0.004 0.000 2.047 351 E HA -0.250 4.100 4.350 0.000 0.000 0.191 351 E C 2.258 178.871 176.600 0.021 0.000 0.987 351 E CA 1.404 57.810 56.400 0.009 0.000 0.799 351 E CB -0.070 29.632 29.700 0.004 0.000 0.752 351 E HN 0.597 nan 8.360 nan 0.000 0.449 352 K N -0.093 120.303 120.400 -0.006 0.000 1.991 352 K HA -0.140 4.181 4.320 0.000 0.000 0.212 352 K C 2.319 178.919 176.600 -0.002 0.000 1.049 352 K CA 2.093 58.361 56.287 -0.031 0.000 0.932 352 K CB -0.403 32.022 32.500 -0.125 0.000 0.717 352 K HN 0.134 nan 8.250 nan 0.000 0.441 353 T N 2.218 116.765 114.554 -0.010 0.000 2.624 353 T HA -0.180 4.170 4.350 0.000 0.000 0.268 353 T C 1.843 176.622 174.700 0.132 0.000 1.041 353 T CA 1.428 63.559 62.100 0.051 0.000 1.159 353 T CB -0.375 68.519 68.868 0.043 0.000 0.863 353 T HN 0.132 nan 8.240 nan 0.000 0.434 354 L N 0.861 122.141 121.223 0.095 0.000 2.189 354 L HA -0.154 4.187 4.340 0.000 0.000 0.214 354 L C 2.267 179.194 176.870 0.095 0.000 1.097 354 L CA 1.144 56.035 54.840 0.085 0.000 0.764 354 L CB -0.522 41.565 42.059 0.047 0.000 0.900 354 L HN 0.279 nan 8.230 nan 0.000 0.436 355 D N -1.666 118.818 120.400 0.141 0.000 2.271 355 D HA -0.090 4.550 4.640 0.000 0.000 0.206 355 D C 1.736 178.150 176.300 0.189 0.000 0.967 355 D CA 0.955 55.050 54.000 0.158 0.000 0.867 355 D CB 0.098 41.013 40.800 0.193 0.000 0.960 355 D HN 0.408 nan 8.370 nan 0.000 0.509 356 H N -1.609 117.500 119.070 0.064 0.000 2.563 356 H HA 0.110 4.667 4.556 0.000 0.000 0.264 356 H C -0.491 174.933 175.328 0.160 0.000 0.957 356 H CA 0.200 56.298 56.048 0.083 0.000 1.173 356 H CB 0.264 30.066 29.762 0.066 0.000 1.420 356 H HN 0.046 nan 8.280 nan 0.000 0.551 357 Y N 1.180 121.544 120.300 0.107 0.000 2.329 357 Y HA 0.394 4.944 4.550 0.000 0.000 0.328 357 Y C -0.645 175.275 175.900 0.034 0.000 0.992 357 Y CA -1.535 56.599 58.100 0.057 0.000 1.151 357 Y CB 1.370 39.862 38.460 0.053 0.000 1.150 357 Y HN 0.003 nan 8.280 nan 0.000 0.450 358 T N 5.287 119.628 114.554 -0.355 0.000 3.734 358 T HA 0.366 4.716 4.350 0.000 0.000 0.238 358 T C -2.571 171.889 174.700 -0.401 0.000 1.205 358 T CA -1.230 60.659 62.100 -0.352 0.000 1.606 358 T CB 0.097 68.877 68.868 -0.147 0.000 0.832 358 T HN 0.481 nan 8.240 nan 0.000 0.655 359 P HA 0.427 nan 4.420 nan 0.000 0.272 359 P C 0.144 177.324 177.300 -0.201 0.000 1.248 359 P CA -0.410 62.459 63.100 -0.386 0.000 0.799 359 P CB 0.416 31.858 31.700 -0.430 0.000 0.997 360 A N 0.513 123.267 122.820 -0.109 0.000 2.351 360 A HA 0.426 4.746 4.320 0.000 0.000 0.257 360 A C 0.780 178.327 177.584 -0.063 0.000 1.087 360 A CA -0.061 51.933 52.037 -0.071 0.000 0.798 360 A CB -0.543 18.432 19.000 -0.041 0.000 1.033 360 A HN 0.705 nan 8.150 nan 0.000 0.488 361 T N 0.731 115.255 114.554 -0.049 0.000 2.946 361 T HA 0.362 4.712 4.350 0.000 0.000 0.311 361 T C -2.265 172.413 174.700 -0.037 0.000 1.063 361 T CA -0.770 61.306 62.100 -0.040 0.000 1.139 361 T CB -0.329 68.524 68.868 -0.025 0.000 0.994 361 T HN 0.414 nan 8.240 nan 0.000 0.547 362 P HA 0.270 nan 4.420 nan 0.000 0.269 362 P C 0.132 177.402 177.300 -0.050 0.000 1.215 362 P CA -0.499 62.571 63.100 -0.049 0.000 0.780 362 P CB 0.683 32.342 31.700 -0.068 0.000 0.898 363 S N -1.177 114.493 115.700 -0.050 0.000 2.589 363 S HA 0.184 4.654 4.470 0.000 0.000 0.235 363 S C 0.406 174.971 174.600 -0.059 0.000 1.051 363 S CA -0.080 58.093 58.200 -0.046 0.000 0.978 363 S CB 0.085 63.266 63.200 -0.032 0.000 0.929 363 S HN 0.674 nan 8.310 nan 0.000 0.523 364 S N -0.264 115.389 115.700 -0.078 0.000 2.656 364 S HA 0.550 5.020 4.470 0.000 0.000 0.273 364 S C 0.338 174.833 174.600 -0.175 0.000 1.168 364 S CA -0.800 57.338 58.200 -0.102 0.000 0.817 364 S CB 0.314 63.471 63.200 -0.072 0.000 1.146 364 S HN 0.050 nan 8.310 nan 0.000 0.475 365 L N 0.630 121.706 121.223 -0.245 0.000 2.191 365 L HA -0.070 4.270 4.340 0.000 0.000 0.212 365 L C 2.227 178.737 176.870 -0.600 0.000 1.103 365 L CA 1.407 55.947 54.840 -0.500 0.000 0.769 365 L CB -0.632 41.099 42.059 -0.545 0.000 0.908 365 L HN 0.721 nan 8.230 nan 0.000 0.438 366 E N -0.030 120.027 120.200 -0.240 0.000 2.106 366 E HA -0.184 4.167 4.350 0.000 0.000 0.192 366 E C 1.786 178.379 176.600 -0.012 0.000 0.984 366 E CA 0.996 57.376 56.400 -0.033 0.000 0.806 366 E CB -0.175 29.545 29.700 0.034 0.000 0.750 366 E HN 0.394 nan 8.360 nan 0.000 0.458 367 D N -0.241 120.123 120.400 -0.060 0.000 2.117 367 D HA -0.092 4.548 4.640 0.000 0.000 0.198 367 D C 2.018 178.306 176.300 -0.021 0.000 0.982 367 D CA 0.776 54.764 54.000 -0.020 0.000 0.828 367 D CB -0.217 40.563 40.800 -0.034 0.000 0.967 367 D HN 0.033 nan 8.370 nan 0.000 0.464 368 V N 1.083 120.926 119.914 -0.118 0.000 2.255 368 V HA -0.259 3.861 4.120 0.000 0.000 0.247 368 V C 2.333 178.438 176.094 0.018 0.000 1.051 368 V CA 1.498 63.730 62.300 -0.113 0.000 1.018 368 V CB -0.785 30.880 31.823 -0.263 0.000 0.641 368 V HN 0.170 nan 8.190 nan 0.000 0.445 369 F N 0.297 120.252 119.950 0.008 0.000 2.126 369 F HA -0.229 4.298 4.527 0.000 0.000 0.299 369 F C 2.506 178.317 175.800 0.018 0.000 1.096 369 F CA 0.926 58.931 58.000 0.008 0.000 1.255 369 F CB -0.508 38.492 39.000 -0.000 0.000 0.997 369 F HN 0.164 nan 8.300 nan 0.000 0.479 370 A N 1.089 124.037 122.820 0.213 0.000 1.835 370 A HA -0.177 4.143 4.320 0.000 0.000 0.215 370 A C 2.094 179.763 177.584 0.143 0.000 1.199 370 A CA 1.687 53.809 52.037 0.141 0.000 0.615 370 A CB -1.147 17.921 19.000 0.112 0.000 0.838 370 A HN 0.337 nan 8.150 nan 0.000 0.444 371 I N -0.142 120.528 120.570 0.166 0.000 2.113 371 I HA -0.347 3.823 4.170 0.000 0.000 0.242 371 I C 2.372 178.618 176.117 0.215 0.000 1.064 371 I CA 2.155 63.608 61.300 0.255 0.000 1.320 371 I CB -0.629 37.473 38.000 0.171 0.000 1.028 371 I HN 0.458 nan 8.210 nan 0.000 0.406 372 D N 1.110 121.602 120.400 0.152 0.000 2.106 372 D HA -0.276 4.364 4.640 0.000 0.000 0.191 372 D C 1.879 178.222 176.300 0.072 0.000 0.997 372 D CA 2.070 56.141 54.000 0.118 0.000 0.834 372 D CB -0.241 40.638 40.800 0.132 0.000 0.956 372 D HN 0.278 nan 8.370 nan 0.000 0.448 373 N N -0.140 118.599 118.700 0.066 0.000 2.149 373 N HA -0.221 4.520 4.740 0.000 0.000 0.188 373 N C 1.617 177.102 175.510 -0.042 0.000 1.019 373 N CA 1.712 54.771 53.050 0.014 0.000 0.857 373 N CB -0.231 38.267 38.487 0.017 0.000 0.997 373 N HN 0.130 nan 8.380 nan 0.000 0.426 374 E N 0.149 120.306 120.200 -0.072 0.000 2.028 374 E HA 0.036 4.386 4.350 0.000 0.000 0.191 374 E C 1.908 178.292 176.600 -0.360 0.000 0.988 374 E CA 1.493 57.736 56.400 -0.262 0.000 0.799 374 E CB -0.828 28.634 29.700 -0.398 0.000 0.755 374 E HN 0.427 nan 8.360 nan 0.000 0.447 375 A N 0.878 123.555 122.820 -0.239 0.000 1.917 375 A HA -0.269 4.051 4.320 0.000 0.000 0.219 375 A C 2.235 179.780 177.584 -0.064 0.000 1.182 375 A CA 2.038 54.022 52.037 -0.089 0.000 0.633 375 A CB -0.612 18.471 19.000 0.138 0.000 0.819 375 A HN 0.233 nan 8.150 nan 0.000 0.448 376 R N -0.649 119.825 120.500 -0.043 0.000 2.091 376 R HA -0.067 4.274 4.340 0.000 0.000 0.238 376 R C 2.049 178.318 176.300 -0.052 0.000 1.136 376 R CA 1.677 57.759 56.100 -0.030 0.000 0.959 376 R CB -0.480 29.810 30.300 -0.017 0.000 0.856 376 R HN 0.598 nan 8.270 nan 0.000 0.437 377 I N 0.788 121.310 120.570 -0.080 0.000 2.202 377 I HA -0.287 3.883 4.170 0.000 0.000 0.242 377 I C 2.475 178.539 176.117 -0.088 0.000 1.091 377 I CA 1.213 62.464 61.300 -0.081 0.000 1.368 377 I CB -0.373 37.569 38.000 -0.096 0.000 1.058 377 I HN 0.233 nan 8.210 nan 0.000 0.410 378 Q N 0.794 120.516 119.800 -0.130 0.000 2.030 378 Q HA -0.211 4.130 4.340 0.000 0.000 0.204 378 Q C 2.476 178.436 176.000 -0.066 0.000 0.986 378 Q CA 1.971 57.710 55.803 -0.107 0.000 0.843 378 Q CB -0.521 28.131 28.738 -0.143 0.000 0.904 378 Q HN 0.569 nan 8.270 nan 0.000 0.420 379 A N 1.498 124.287 122.820 -0.052 0.000 1.865 379 A HA -0.144 4.177 4.320 0.000 0.000 0.217 379 A C 2.419 179.982 177.584 -0.036 0.000 1.191 379 A CA 2.234 54.250 52.037 -0.036 0.000 0.623 379 A CB -0.941 18.049 19.000 -0.016 0.000 0.826 379 A HN 0.403 nan 8.150 nan 0.000 0.444 380 A N -0.317 122.484 122.820 -0.032 0.000 1.986 380 A HA 0.068 4.388 4.320 0.000 0.000 0.220 380 A C 2.445 180.011 177.584 -0.029 0.000 1.171 380 A CA 2.401 54.423 52.037 -0.025 0.000 0.640 380 A CB -1.011 17.974 19.000 -0.025 0.000 0.811 380 A HN 1.083 nan 8.150 nan 0.000 0.451 381 A N 0.014 122.811 122.820 -0.038 0.000 1.825 381 A HA -0.034 4.286 4.320 0.000 0.000 0.214 381 A C 2.108 179.666 177.584 -0.043 0.000 1.206 381 A CA 1.477 53.492 52.037 -0.038 0.000 0.609 381 A CB -0.900 18.076 19.000 -0.041 0.000 0.851 381 A HN 0.483 nan 8.150 nan 0.000 0.445 382 L N -0.646 120.538 121.223 -0.065 0.000 2.081 382 L HA -0.268 4.072 4.340 0.000 0.000 0.212 382 L C 2.815 179.652 176.870 -0.055 0.000 1.080 382 L CA 1.717 56.506 54.840 -0.084 0.000 0.754 382 L CB -0.661 41.315 42.059 -0.138 0.000 0.893 382 L HN 0.551 nan 8.230 nan 0.000 0.433 383 M N 0.461 120.037 119.600 -0.041 0.000 2.149 383 M HA -0.196 4.284 4.480 0.000 0.000 0.261 383 M C 0.732 177.023 176.300 -0.015 0.000 1.064 383 M CA 1.835 57.121 55.300 -0.023 0.000 1.102 383 M CB -0.298 32.295 32.600 -0.012 0.000 1.369 383 M HN 0.268 nan 8.290 nan 0.000 0.408 384 E N 0.049 120.239 120.200 -0.018 0.000 2.462 384 E HA 0.141 4.491 4.350 0.000 0.000 0.255 384 E C 0.436 177.027 176.600 -0.015 0.000 1.311 384 E CA -0.429 55.963 56.400 -0.012 0.000 1.629 384 E CB 0.323 30.016 29.700 -0.011 0.000 1.510 384 E HN 0.345 nan 8.360 nan 0.000 0.438 385 S N -0.321 115.369 115.700 -0.018 0.000 2.741 385 S HA 0.210 4.680 4.470 0.000 0.000 0.245 385 S C 0.679 175.273 174.600 -0.011 0.000 1.083 385 S CA -0.120 58.070 58.200 -0.017 0.000 0.873 385 S CB 0.731 63.914 63.200 -0.028 0.000 0.814 385 S HN 0.174 nan 8.310 nan 0.000 0.476 386 L N 0.000 121.217 121.223 -0.010 0.000 2.949 386 L HA 0.000 4.340 4.340 0.000 0.000 0.249 386 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 386 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 386 L HN 0.000 nan 8.230 nan 0.000 0.502