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 1rhz_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKLIPILEKI PEVELPVKEI TFKEKLKWTG IVLVLYFIMG CIDVYTAGAQ DATA SEQUENCE IPAIFEFWQT ITASRIGTLI TLGIGPIVTA GIIMQLLVGS GIIQMDLSIP DATA SEQUENCE ENRALFQGCQ KLLSIIMCFV EAVLFVGAGA FGILTPLLAF LVIIQIAFGS DATA SEQUENCE IILIYLDEIV SKYGIGSGIG LFIAAGVSQT IFVGALGPEG YLWKFLNSLI DATA SEQUENCE QGVPNIEYIA PIIGTIIVFL MVVYAECMRV EIPLAHGRIK GAVGKYPIKF DATA SEQUENCE VYVSNIPVIL AAALFANIQL WGLALYRMGI PILGHYEGGR AVDGIAYYLS DATA SEQUENCE TPYGLSSVIS DPIHAIVYMI AMIITCVMFG IFWVETTGLD PKSMAKRIGS DATA SEQUENCE LGMAIKGFRK SEKAIEHRLK RYIPPLTVMS SAFVGFLATI ANFIGALGGG DATA SEQUENCE TGVLLTVSIV YRMYEQLLRE KVSELHPAIA KL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.612 176.600 0.021 0.000 0.988 2 K CA 0.000 56.297 56.287 0.017 0.000 0.838 2 K CB 0.000 32.509 32.500 0.015 0.000 1.064 3 K N 1.050 121.463 120.400 0.022 0.000 2.571 3 K HA 0.356 4.681 4.320 0.008 0.000 0.289 3 K C -0.031 176.583 176.600 0.024 0.000 1.028 3 K CA -0.767 55.535 56.287 0.025 0.000 0.895 3 K CB 1.196 33.713 32.500 0.028 0.000 1.534 3 K HN 0.577 nan 8.250 nan 0.000 0.421 4 L N 2.469 123.707 121.223 0.026 0.000 2.962 4 L HA 0.070 4.415 4.340 0.008 0.000 0.263 4 L C 1.665 178.550 176.870 0.025 0.000 1.152 4 L CA 0.238 55.094 54.840 0.026 0.000 0.954 4 L CB -1.012 41.064 42.059 0.028 0.000 1.213 4 L HN 0.458 nan 8.230 nan 0.000 0.422 5 I N 0.675 121.259 120.570 0.024 0.000 2.315 5 I HA -0.213 3.962 4.170 0.008 0.000 0.251 5 I C 0.076 176.206 176.117 0.022 0.000 1.125 5 I CA 1.197 62.511 61.300 0.023 0.000 1.392 5 I CB -1.649 36.364 38.000 0.021 0.000 1.065 5 I HN 0.365 nan 8.210 nan 0.000 0.424 6 P HA -0.180 nan 4.420 nan 0.000 0.210 6 P C 1.834 179.148 177.300 0.023 0.000 1.189 6 P CA 1.740 64.852 63.100 0.021 0.000 0.920 6 P CB -0.161 31.550 31.700 0.019 0.000 0.782 7 I N -0.511 120.073 120.570 0.024 0.000 2.361 7 I HA -0.152 4.023 4.170 0.008 0.000 0.251 7 I C 2.719 178.855 176.117 0.030 0.000 1.133 7 I CA 0.846 62.162 61.300 0.026 0.000 1.413 7 I CB -1.697 36.319 38.000 0.026 0.000 1.073 7 I HN -0.038 nan 8.210 nan 0.000 0.424 8 L N 1.018 122.258 121.223 0.029 0.000 2.079 8 L HA -0.210 4.134 4.340 0.008 0.000 0.210 8 L C 2.296 179.184 176.870 0.030 0.000 1.081 8 L CA 1.634 56.492 54.840 0.030 0.000 0.752 8 L CB -0.171 41.904 42.059 0.026 0.000 0.896 8 L HN 0.213 nan 8.230 nan 0.000 0.433 9 E N -0.714 119.502 120.200 0.027 0.000 2.427 9 E HA -0.197 4.158 4.350 0.008 0.000 0.196 9 E C 1.747 178.366 176.600 0.031 0.000 1.028 9 E CA 0.333 56.749 56.400 0.027 0.000 0.864 9 E CB 0.237 29.950 29.700 0.023 0.000 0.813 9 E HN 0.251 nan 8.360 nan 0.000 0.514 10 K N 0.740 121.160 120.400 0.033 0.000 2.243 10 K HA 0.086 4.411 4.320 0.008 0.000 0.201 10 K C 0.324 176.952 176.600 0.048 0.000 1.051 10 K CA 0.162 56.471 56.287 0.036 0.000 0.970 10 K CB 0.291 32.809 32.500 0.031 0.000 0.755 10 K HN -0.017 nan 8.250 nan 0.000 0.465 11 I N 3.667 124.270 120.570 0.055 0.000 2.483 11 I HA 0.038 4.213 4.170 0.008 0.000 0.291 11 I C -1.892 174.286 176.117 0.101 0.000 1.112 11 I CA -1.776 59.574 61.300 0.084 0.000 1.350 11 I CB 0.297 38.346 38.000 0.082 0.000 1.419 11 I HN 0.086 nan 8.210 nan 0.000 0.523 12 P HA -0.013 nan 4.420 nan 0.000 0.271 12 P C -0.339 177.020 177.300 0.099 0.000 1.228 12 P CA 0.207 63.400 63.100 0.155 0.000 0.797 12 P CB 0.652 32.496 31.700 0.239 0.000 0.914 13 E N -0.361 119.853 120.200 0.023 0.000 2.415 13 E HA 0.565 4.920 4.350 0.008 0.000 0.255 13 E C -1.711 174.829 176.600 -0.100 0.000 0.936 13 E CA -0.691 55.651 56.400 -0.097 0.000 0.876 13 E CB 1.054 30.721 29.700 -0.055 0.000 1.696 13 E HN 0.028 nan 8.360 nan 0.000 0.435 14 V N 1.890 121.736 119.914 -0.114 0.000 2.495 14 V HA 0.332 4.457 4.120 0.008 0.000 0.298 14 V C -0.312 175.778 176.094 -0.006 0.000 1.031 14 V CA -0.919 61.329 62.300 -0.088 0.000 0.871 14 V CB 1.520 33.252 31.823 -0.151 0.000 0.988 14 V HN 0.620 nan 8.190 nan 0.000 0.432 15 E N 5.793 126.012 120.200 0.031 0.000 2.238 15 E HA 0.081 4.436 4.350 0.008 0.000 0.264 15 E C -0.601 176.093 176.600 0.157 0.000 1.136 15 E CA -0.310 56.138 56.400 0.080 0.000 0.929 15 E CB 0.531 30.284 29.700 0.088 0.000 1.010 15 E HN 0.696 nan 8.360 nan 0.000 0.440 16 L N 3.957 125.230 121.223 0.084 0.000 2.268 16 L HA 0.539 4.884 4.340 0.008 0.000 0.289 16 L C -2.283 174.578 176.870 -0.014 0.000 1.064 16 L CA -2.106 52.755 54.840 0.035 0.000 0.824 16 L CB 0.397 42.455 42.059 -0.001 0.000 1.202 16 L HN 0.167 nan 8.230 nan 0.000 0.433 17 P HA 0.168 nan 4.420 nan 0.000 0.280 17 P C 0.535 177.792 177.300 -0.071 0.000 1.244 17 P CA -0.494 62.572 63.100 -0.056 0.000 0.784 17 P CB 1.807 33.466 31.700 -0.068 0.000 0.913 18 V N 1.978 121.871 119.914 -0.036 0.000 3.646 18 V HA -0.003 4.121 4.120 0.008 0.000 0.277 18 V C 1.221 177.299 176.094 -0.027 0.000 1.274 18 V CA 0.687 62.968 62.300 -0.031 0.000 1.164 18 V CB -0.992 30.822 31.823 -0.015 0.000 0.926 18 V HN 0.493 nan 8.190 nan 0.000 0.442 19 K N 1.259 121.641 120.400 -0.030 0.000 2.386 19 K HA 0.188 4.513 4.320 0.008 0.000 0.249 19 K C 0.520 177.107 176.600 -0.023 0.000 1.055 19 K CA -0.317 55.959 56.287 -0.018 0.000 0.930 19 K CB 0.354 32.851 32.500 -0.006 0.000 1.230 19 K HN 0.360 nan 8.250 nan 0.000 0.507 20 E N 1.781 121.976 120.200 -0.008 0.000 2.129 20 E HA 0.101 4.456 4.350 0.008 0.000 0.283 20 E C -0.818 175.781 176.600 -0.001 0.000 1.080 20 E CA -0.463 55.936 56.400 -0.002 0.000 0.867 20 E CB 0.030 29.735 29.700 0.007 0.000 1.056 20 E HN 0.248 nan 8.360 nan 0.000 0.404 21 I N 2.717 123.281 120.570 -0.009 0.000 2.377 21 I HA 0.178 4.353 4.170 0.008 0.000 0.282 21 I C 0.191 176.330 176.117 0.037 0.000 1.091 21 I CA -0.956 60.344 61.300 0.000 0.000 1.207 21 I CB 0.350 38.313 38.000 -0.061 0.000 1.429 21 I HN 0.214 nan 8.210 nan 0.000 0.491 22 T N 0.421 115.007 114.554 0.054 0.000 2.932 22 T HA 0.086 4.441 4.350 0.008 0.000 0.312 22 T C 0.974 175.749 174.700 0.123 0.000 1.071 22 T CA -0.219 61.934 62.100 0.088 0.000 1.128 22 T CB 0.643 69.557 68.868 0.077 0.000 0.984 22 T HN 0.481 nan 8.240 nan 0.000 0.549 23 F N 2.462 122.416 119.950 0.006 0.000 2.063 23 F HA -0.198 4.333 4.527 0.008 0.000 0.298 23 F C 2.374 178.185 175.800 0.019 0.000 1.105 23 F CA 1.876 59.881 58.000 0.008 0.000 1.215 23 F CB -0.363 38.635 39.000 -0.004 0.000 0.972 23 F HN 0.626 nan 8.300 nan 0.000 0.483 24 K N -0.170 120.352 120.400 0.203 0.000 2.113 24 K HA -0.241 4.084 4.320 0.008 0.000 0.208 24 K C 2.004 178.595 176.600 -0.015 0.000 1.047 24 K CA 2.068 58.405 56.287 0.083 0.000 0.928 24 K CB -0.327 32.233 32.500 0.100 0.000 0.716 24 K HN 0.508 nan 8.250 nan 0.000 0.446 25 E N 0.460 120.665 120.200 0.007 0.000 2.086 25 E HA -0.087 4.268 4.350 0.008 0.000 0.190 25 E C 1.888 178.548 176.600 0.099 0.000 0.975 25 E CA 0.651 57.058 56.400 0.011 0.000 0.813 25 E CB 0.151 29.883 29.700 0.053 0.000 0.768 25 E HN 0.198 nan 8.360 nan 0.000 0.457 26 K N 0.767 121.202 120.400 0.058 0.000 2.103 26 K HA -0.149 4.176 4.320 0.008 0.000 0.207 26 K C 2.199 178.790 176.600 -0.014 0.000 1.048 26 K CA 0.781 57.101 56.287 0.055 0.000 0.930 26 K CB -0.094 32.355 32.500 -0.085 0.000 0.716 26 K HN 0.094 nan 8.250 nan 0.000 0.444 27 L N 1.279 122.394 121.223 -0.180 0.000 1.948 27 L HA -0.246 4.099 4.340 0.008 0.000 0.212 27 L C 2.198 179.036 176.870 -0.052 0.000 1.074 27 L CA 1.610 56.334 54.840 -0.193 0.000 0.753 27 L CB -0.212 41.673 42.059 -0.289 0.000 0.888 27 L HN 0.088 nan 8.230 nan 0.000 0.432 28 K N -1.182 119.189 120.400 -0.049 0.000 2.173 28 K HA -0.267 4.058 4.320 0.008 0.000 0.207 28 K C 1.781 178.381 176.600 0.001 0.000 1.046 28 K CA 2.115 58.371 56.287 -0.052 0.000 0.929 28 K CB -0.347 32.085 32.500 -0.114 0.000 0.720 28 K HN 0.376 nan 8.250 nan 0.000 0.453 29 W N 1.239 122.523 121.300 -0.028 0.000 2.348 29 W HA -0.221 4.444 4.660 0.008 0.000 0.324 29 W C 2.564 179.065 176.519 -0.031 0.000 1.209 29 W CA 1.356 58.702 57.345 0.000 0.000 1.275 29 W CB -0.656 28.833 29.460 0.049 0.000 1.175 29 W HN 0.025 nan 8.180 nan 0.000 0.461 30 T N -0.012 114.684 114.554 0.236 0.000 2.594 30 T HA -0.340 4.015 4.350 0.008 0.000 0.266 30 T C 1.699 176.422 174.700 0.039 0.000 1.070 30 T CA 2.157 64.292 62.100 0.058 0.000 1.166 30 T CB -1.406 67.442 68.868 -0.034 0.000 0.862 30 T HN 0.430 nan 8.240 nan 0.000 0.436 31 G N 0.794 109.610 108.800 0.027 0.000 2.503 31 G HA2 -0.242 3.723 3.960 0.008 0.000 0.221 31 G HA3 -0.242 3.723 3.960 0.008 0.000 0.221 31 G C 1.545 176.467 174.900 0.037 0.000 1.131 31 G CA 1.060 46.165 45.100 0.009 0.000 0.756 31 G HN 0.490 nan 8.290 nan 0.000 0.572 32 I N 0.890 121.511 120.570 0.085 0.000 2.315 32 I HA -0.110 4.065 4.170 0.008 0.000 0.248 32 I C 2.788 178.981 176.117 0.127 0.000 1.117 32 I CA 0.819 62.181 61.300 0.104 0.000 1.404 32 I CB -0.104 37.976 38.000 0.133 0.000 1.071 32 I HN 0.084 nan 8.210 nan 0.000 0.419 33 V N 0.136 120.135 119.914 0.143 0.000 2.261 33 V HA -0.263 3.862 4.120 0.008 0.000 0.246 33 V C 2.461 178.634 176.094 0.133 0.000 1.047 33 V CA 1.776 64.164 62.300 0.146 0.000 1.015 33 V CB -1.355 30.523 31.823 0.092 0.000 0.642 33 V HN 0.471 nan 8.190 nan 0.000 0.446 34 L N 0.563 121.792 121.223 0.011 0.000 2.010 34 L HA -0.223 4.122 4.340 0.008 0.000 0.219 34 L C 2.384 179.153 176.870 -0.169 0.000 1.077 34 L CA 2.316 57.063 54.840 -0.154 0.000 0.773 34 L CB -0.637 41.278 42.059 -0.239 0.000 0.892 34 L HN 0.173 nan 8.230 nan 0.000 0.436 35 V N -0.557 119.338 119.914 -0.032 0.000 2.261 35 V HA -0.310 3.815 4.120 0.008 0.000 0.246 35 V C 2.569 178.738 176.094 0.124 0.000 1.047 35 V CA 1.976 64.320 62.300 0.073 0.000 1.015 35 V CB -0.723 31.160 31.823 0.101 0.000 0.642 35 V HN 0.479 nan 8.190 nan 0.000 0.446 36 L N -1.116 120.175 121.223 0.114 0.000 2.189 36 L HA -0.261 4.084 4.340 0.008 0.000 0.214 36 L C 2.407 179.335 176.870 0.098 0.000 1.097 36 L CA 2.056 56.958 54.840 0.104 0.000 0.764 36 L CB -0.646 41.477 42.059 0.106 0.000 0.900 36 L HN 0.491 nan 8.230 nan 0.000 0.436 37 Y N 0.233 120.529 120.300 -0.007 0.000 2.090 37 Y HA -0.256 4.299 4.550 0.008 0.000 0.274 37 Y C 2.440 178.382 175.900 0.071 0.000 1.110 37 Y CA 1.466 59.529 58.100 -0.062 0.000 1.092 37 Y CB -0.744 37.643 38.460 -0.121 0.000 0.992 37 Y HN -0.093 nan 8.280 nan 0.000 0.479 38 F N 0.119 120.214 119.950 0.241 0.000 2.085 38 F HA -0.408 4.123 4.527 0.008 0.000 0.299 38 F C 2.365 178.138 175.800 -0.045 0.000 1.096 38 F CA 1.073 59.131 58.000 0.098 0.000 1.227 38 F CB -0.437 38.661 39.000 0.163 0.000 0.983 38 F HN 0.199 nan 8.300 nan 0.000 0.482 39 I N 0.218 120.907 120.570 0.199 0.000 2.118 39 I HA -0.366 3.809 4.170 0.008 0.000 0.241 39 I C 2.380 178.497 176.117 0.000 0.000 1.070 39 I CA 1.913 63.265 61.300 0.086 0.000 1.327 39 I CB -1.117 36.930 38.000 0.078 0.000 1.034 39 I HN 0.267 nan 8.210 nan 0.000 0.405 40 M N 0.161 119.725 119.600 -0.060 0.000 2.260 40 M HA -0.151 4.334 4.480 0.008 0.000 0.261 40 M C 1.960 178.173 176.300 -0.145 0.000 1.066 40 M CA 1.713 56.946 55.300 -0.112 0.000 1.082 40 M CB -0.738 31.760 32.600 -0.170 0.000 1.388 40 M HN 0.328 nan 8.290 nan 0.000 0.419 41 G N -1.682 107.006 108.800 -0.187 0.000 2.920 41 G HA2 -0.069 3.896 3.960 0.008 0.000 0.208 41 G HA3 -0.069 3.896 3.960 0.008 0.000 0.208 41 G C 1.243 176.104 174.900 -0.064 0.000 1.159 41 G CA 0.148 45.153 45.100 -0.159 0.000 0.784 41 G HN 0.449 nan 8.290 nan 0.000 0.535 42 C N 0.267 119.545 119.300 -0.036 0.000 2.558 42 C HA 0.386 4.850 4.460 0.008 0.000 0.288 42 C C 0.753 175.738 174.990 -0.008 0.000 1.338 42 C CA -0.673 58.337 59.018 -0.013 0.000 1.760 42 C CB -0.183 27.560 27.740 0.005 0.000 2.159 42 C HN 0.220 nan 8.230 nan 0.000 0.518 43 I N 2.873 123.436 120.570 -0.012 0.000 2.396 43 I HA 0.212 4.387 4.170 0.008 0.000 0.289 43 I C -0.219 175.902 176.117 0.006 0.000 1.056 43 I CA -0.034 61.266 61.300 0.000 0.000 1.365 43 I CB -0.389 37.611 38.000 -0.001 0.000 1.407 43 I HN 0.228 nan 8.210 nan 0.000 0.509 44 D N 4.218 124.631 120.400 0.022 0.000 2.358 44 D HA 0.295 4.940 4.640 0.008 0.000 0.244 44 D C 0.013 176.345 176.300 0.054 0.000 1.163 44 D CA -0.138 53.884 54.000 0.037 0.000 0.945 44 D CB 1.122 41.945 40.800 0.039 0.000 1.152 44 D HN 0.392 nan 8.370 nan 0.000 0.451 45 V N 0.228 120.184 119.914 0.071 0.000 2.649 45 V HA 0.158 4.283 4.120 0.008 0.000 0.292 45 V C -0.220 175.916 176.094 0.071 0.000 1.055 45 V CA -0.875 61.465 62.300 0.066 0.000 1.023 45 V CB 0.381 32.239 31.823 0.059 0.000 0.992 45 V HN 0.418 nan 8.190 nan 0.000 0.480 46 Y N 3.739 124.015 120.300 -0.039 0.000 2.754 46 Y HA 0.420 4.975 4.550 0.008 0.000 0.349 46 Y C 0.283 176.152 175.900 -0.052 0.000 1.179 46 Y CA 0.710 58.785 58.100 -0.041 0.000 1.538 46 Y CB -0.508 37.922 38.460 -0.050 0.000 1.200 46 Y HN 0.940 nan 8.280 nan 0.000 0.522 47 T N 6.058 120.355 114.554 -0.430 0.000 3.705 47 T HA 0.406 4.760 4.350 0.008 0.000 0.342 47 T C 0.667 175.189 174.700 -0.296 0.000 1.043 47 T CA -0.217 61.633 62.100 -0.416 0.000 1.071 47 T CB 1.076 69.818 68.868 -0.211 0.000 1.124 47 T HN 0.675 nan 8.240 nan 0.000 0.467 48 A N 2.271 124.893 122.820 -0.331 0.000 1.948 48 A HA 0.148 4.473 4.320 0.008 0.000 0.220 48 A C 1.779 179.305 177.584 -0.097 0.000 1.177 48 A CA 1.580 53.509 52.037 -0.179 0.000 0.636 48 A CB -0.761 18.148 19.000 -0.151 0.000 0.815 48 A HN 0.963 nan 8.150 nan 0.000 0.449 49 G N -0.507 108.241 108.800 -0.086 0.000 2.789 49 G HA2 0.374 4.339 3.960 0.008 0.000 0.281 49 G HA3 0.374 4.339 3.960 0.008 0.000 0.281 49 G C 0.866 175.758 174.900 -0.014 0.000 0.708 49 G CA 0.353 45.431 45.100 -0.036 0.000 2.067 49 G HN 0.751 nan 8.290 nan 0.000 0.554 50 A N 1.951 124.760 122.820 -0.018 0.000 2.272 50 A HA -0.012 4.313 4.320 0.008 0.000 0.213 50 A C 1.363 178.946 177.584 -0.001 0.000 1.183 50 A CA 0.674 52.707 52.037 -0.007 0.000 0.719 50 A CB -0.028 18.968 19.000 -0.008 0.000 0.771 50 A HN 0.613 nan 8.150 nan 0.000 0.484 51 Q N -0.233 119.567 119.800 0.001 0.000 2.340 51 Q HA 0.555 4.900 4.340 0.008 0.000 0.259 51 Q C -1.537 174.463 176.000 -0.000 0.000 0.964 51 Q CA -0.293 55.509 55.803 -0.002 0.000 0.900 51 Q CB 1.403 30.140 28.738 -0.002 0.000 1.228 51 Q HN 0.403 nan 8.270 nan 0.000 0.449 52 I N 3.257 123.812 120.570 -0.025 0.000 2.465 52 I HA 0.313 4.488 4.170 0.008 0.000 0.291 52 I C -2.211 173.853 176.117 -0.087 0.000 1.014 52 I CA -2.482 58.776 61.300 -0.069 0.000 1.093 52 I CB 1.368 39.289 38.000 -0.131 0.000 1.267 52 I HN 0.387 nan 8.210 nan 0.000 0.431 53 P HA 0.289 nan 4.420 nan 0.000 0.252 53 P C 0.479 177.733 177.300 -0.077 0.000 1.635 53 P CA 0.415 63.478 63.100 -0.062 0.000 1.206 53 P CB -0.055 31.623 31.700 -0.036 0.000 1.911 54 A N 2.553 125.336 122.820 -0.061 0.000 5.483 54 A HA -0.261 4.064 4.320 0.008 0.000 0.309 54 A C 0.209 177.722 177.584 -0.118 0.000 1.898 54 A CA 1.413 53.422 52.037 -0.048 0.000 0.716 54 A CB -1.844 17.162 19.000 0.010 0.000 1.309 54 A HN 0.403 nan 8.150 nan 0.000 0.380 55 I N -3.609 116.912 120.570 -0.081 0.000 3.149 55 I HA 0.464 4.639 4.170 0.008 0.000 0.310 55 I C -0.713 175.410 176.117 0.010 0.000 1.343 55 I CA -0.660 60.532 61.300 -0.179 0.000 0.955 55 I CB 1.871 39.799 38.000 -0.120 0.000 1.309 55 I HN 0.569 nan 8.210 nan 0.000 0.478 56 F N 2.405 122.164 119.950 -0.318 0.000 2.384 56 F HA 0.182 4.714 4.527 0.008 0.000 0.359 56 F C 0.825 176.233 175.800 -0.654 0.000 1.143 56 F CA -0.754 56.822 58.000 -0.706 0.000 1.216 56 F CB 0.479 38.830 39.000 -1.081 0.000 1.512 56 F HN 0.482 nan 8.300 nan 0.000 0.573 57 E N 3.074 123.223 120.200 -0.085 0.000 2.323 57 E HA -0.007 4.348 4.350 0.008 0.000 0.313 57 E C -0.165 176.555 176.600 0.201 0.000 1.236 57 E CA 0.118 56.566 56.400 0.081 0.000 1.333 57 E CB -0.533 29.256 29.700 0.150 0.000 1.138 57 E HN 0.758 nan 8.360 nan 0.000 0.492 58 F N -1.625 118.489 119.950 0.273 0.000 2.466 58 F HA 0.122 4.653 4.527 0.008 0.000 0.421 58 F C 1.050 177.052 175.800 0.336 0.000 0.838 58 F CA -0.887 57.243 58.000 0.217 0.000 0.867 58 F CB -0.512 38.564 39.000 0.127 0.000 1.150 58 F HN 0.238 nan 8.300 nan 0.000 0.583 59 W N 3.046 124.510 121.300 0.274 0.000 2.588 59 W HA 0.140 4.805 4.660 0.009 0.000 0.277 59 W C 1.732 178.383 176.519 0.220 0.000 1.221 59 W CA 1.731 59.294 57.345 0.364 0.000 1.355 59 W CB -0.179 29.534 29.460 0.421 0.000 1.083 59 W HN 0.166 nan 8.180 nan 0.000 0.581 60 Q N 0.558 120.527 119.800 0.281 0.000 2.062 60 Q HA -0.234 4.111 4.340 0.008 0.000 0.209 60 Q C 2.100 178.115 176.000 0.025 0.000 0.996 60 Q CA 3.063 58.945 55.803 0.132 0.000 0.859 60 Q CB -0.784 28.052 28.738 0.162 0.000 0.920 60 Q HN 0.150 nan 8.270 nan 0.000 0.415 61 T N 1.231 115.836 114.554 0.084 0.000 2.580 61 T HA -0.171 4.184 4.350 0.008 0.000 0.265 61 T C 1.855 176.548 174.700 -0.012 0.000 1.063 61 T CA 1.825 63.961 62.100 0.059 0.000 1.170 61 T CB -0.271 68.667 68.868 0.117 0.000 0.863 61 T HN 0.172 nan 8.240 nan 0.000 0.418 62 I N 1.168 121.716 120.570 -0.037 0.000 2.493 62 I HA -0.053 4.122 4.170 0.008 0.000 0.254 62 I C 2.393 178.391 176.117 -0.198 0.000 1.160 62 I CA 1.159 62.398 61.300 -0.102 0.000 1.445 62 I CB -1.075 36.867 38.000 -0.097 0.000 1.086 62 I HN 0.181 nan 8.210 nan 0.000 0.433 63 T N 0.184 114.535 114.554 -0.338 0.000 3.067 63 T HA 0.302 4.657 4.350 0.008 0.000 0.257 63 T C 1.476 176.058 174.700 -0.196 0.000 1.105 63 T CA 0.742 62.562 62.100 -0.466 0.000 1.104 63 T CB -0.158 68.083 68.868 -1.046 0.000 0.925 63 T HN 0.474 nan 8.240 nan 0.000 0.498 64 A N 1.440 124.212 122.820 -0.079 0.000 2.861 64 A HA -0.222 4.103 4.320 0.008 0.000 0.261 64 A C 1.442 179.093 177.584 0.111 0.000 1.351 64 A CA 1.019 53.094 52.037 0.063 0.000 0.904 64 A CB -2.440 16.615 19.000 0.092 0.000 1.076 64 A HN 0.709 nan 8.150 nan 0.000 0.729 65 S N -1.232 114.480 115.700 0.019 0.000 2.140 65 S HA 0.733 5.208 4.470 0.008 0.000 0.218 65 S C 0.560 175.195 174.600 0.059 0.000 1.282 65 S CA 0.422 58.647 58.200 0.042 0.000 1.050 65 S CB 0.417 63.680 63.200 0.106 0.000 0.907 65 S HN 1.373 nan 8.310 nan 0.000 0.420 66 R N -0.356 120.187 120.500 0.071 0.000 3.459 66 R HA 0.158 4.502 4.340 0.008 0.000 0.310 66 R C -1.703 174.616 176.300 0.030 0.000 0.782 66 R CA -0.075 56.052 56.100 0.045 0.000 1.006 66 R CB -0.442 29.857 30.300 -0.002 0.000 1.441 66 R HN 0.687 nan 8.270 nan 0.000 0.418 67 I N 3.023 123.618 120.570 0.041 0.000 2.683 67 I HA 0.132 4.307 4.170 0.008 0.000 0.286 67 I C 1.498 177.566 176.117 -0.081 0.000 1.175 67 I CA 1.720 63.007 61.300 -0.021 0.000 1.429 67 I CB 0.784 38.710 38.000 -0.123 0.000 1.371 67 I HN 0.996 nan 8.210 nan 0.000 0.569 68 G N 3.697 112.470 108.800 -0.045 0.000 2.213 68 G HA2 -0.222 3.743 3.960 0.008 0.000 0.226 68 G HA3 -0.222 3.743 3.960 0.008 0.000 0.226 68 G C 0.253 175.200 174.900 0.078 0.000 0.992 68 G CA 0.111 45.225 45.100 0.025 0.000 0.632 68 G HN 0.815 nan 8.290 nan 0.000 0.511 69 T N -1.444 113.134 114.554 0.041 0.000 2.937 69 T HA 0.669 5.024 4.350 0.008 0.000 0.283 69 T C 1.222 175.926 174.700 0.007 0.000 1.012 69 T CA -0.365 61.743 62.100 0.013 0.000 0.997 69 T CB 1.425 70.273 68.868 -0.032 0.000 1.136 69 T HN 0.268 nan 8.240 nan 0.000 0.551 70 L N 0.510 121.721 121.223 -0.020 0.000 2.651 70 L HA 0.168 4.513 4.340 0.008 0.000 0.236 70 L C 1.506 178.337 176.870 -0.064 0.000 1.173 70 L CA 1.265 56.086 54.840 -0.032 0.000 0.843 70 L CB -1.196 40.840 42.059 -0.038 0.000 0.964 70 L HN 0.738 nan 8.230 nan 0.000 0.454 71 I N -7.355 113.164 120.570 -0.084 0.000 3.813 71 I HA 0.178 4.353 4.170 0.008 0.000 0.323 71 I C 1.128 177.206 176.117 -0.065 0.000 1.536 71 I CA -0.060 61.172 61.300 -0.112 0.000 1.083 71 I CB -0.425 37.441 38.000 -0.223 0.000 1.265 71 I HN -0.223 nan 8.210 nan 0.000 0.507 72 T N 1.450 115.983 114.554 -0.035 0.000 2.896 72 T HA -0.126 4.229 4.350 0.008 0.000 0.270 72 T C 1.502 176.124 174.700 -0.129 0.000 1.104 72 T CA 1.669 63.750 62.100 -0.031 0.000 1.115 72 T CB -0.094 68.800 68.868 0.044 0.000 0.843 72 T HN 0.334 nan 8.240 nan 0.000 0.523 73 L N -0.549 120.616 121.223 -0.097 0.000 2.575 73 L HA 0.415 4.760 4.340 0.008 0.000 0.228 73 L C 1.570 178.517 176.870 0.128 0.000 1.075 73 L CA 0.957 55.782 54.840 -0.025 0.000 0.867 73 L CB -0.801 41.208 42.059 -0.084 0.000 1.097 73 L HN 0.360 nan 8.230 nan 0.000 0.485 74 G N 0.289 109.098 108.800 0.015 0.000 2.564 74 G HA2 -0.358 3.607 3.960 0.008 0.000 0.309 74 G HA3 -0.358 3.607 3.960 0.008 0.000 0.309 74 G C 0.991 175.877 174.900 -0.023 0.000 1.320 74 G CA 0.175 45.261 45.100 -0.023 0.000 0.941 74 G HN 0.098 nan 8.290 nan 0.000 0.543 75 I N 2.652 123.198 120.570 -0.040 0.000 2.850 75 I HA -0.103 4.072 4.170 0.008 0.000 0.266 75 I C 3.000 179.083 176.117 -0.056 0.000 1.257 75 I CA 1.764 63.056 61.300 -0.013 0.000 1.465 75 I CB -2.191 35.819 38.000 0.016 0.000 1.091 75 I HN 0.744 nan 8.210 nan 0.000 0.467 76 G N 2.365 111.076 108.800 -0.149 0.000 2.624 76 G HA2 -0.264 3.701 3.960 0.008 0.000 0.221 76 G HA3 -0.264 3.701 3.960 0.008 0.000 0.221 76 G C -0.408 174.548 174.900 0.094 0.000 1.169 76 G CA 0.957 45.938 45.100 -0.198 0.000 0.771 76 G HN 0.307 nan 8.290 nan 0.000 0.598 77 P HA -0.061 nan 4.420 nan 0.000 0.210 77 P C 2.096 179.463 177.300 0.111 0.000 1.189 77 P CA 0.991 64.192 63.100 0.168 0.000 0.920 77 P CB -0.217 31.558 31.700 0.124 0.000 0.782 78 I N -1.016 119.601 120.570 0.077 0.000 2.182 78 I HA -0.295 3.880 4.170 0.008 0.000 0.248 78 I C 2.133 178.279 176.117 0.049 0.000 1.073 78 I CA 1.703 63.039 61.300 0.061 0.000 1.335 78 I CB -1.182 36.853 38.000 0.059 0.000 1.031 78 I HN -0.138 nan 8.210 nan 0.000 0.420 79 V N 0.575 120.506 119.914 0.027 0.000 2.283 79 V HA -0.234 3.891 4.120 0.008 0.000 0.243 79 V C 2.516 178.631 176.094 0.036 0.000 1.039 79 V CA 2.470 64.769 62.300 -0.002 0.000 1.016 79 V CB -1.177 30.609 31.823 -0.062 0.000 0.650 79 V HN 0.486 nan 8.190 nan 0.000 0.449 80 T N 1.149 115.752 114.554 0.082 0.000 2.570 80 T HA -0.324 4.030 4.350 0.008 0.000 0.266 80 T C 2.085 176.852 174.700 0.113 0.000 1.071 80 T CA 2.167 64.342 62.100 0.126 0.000 1.172 80 T CB -0.857 68.135 68.868 0.207 0.000 0.864 80 T HN 0.581 nan 8.240 nan 0.000 0.421 81 A N 1.974 124.859 122.820 0.108 0.000 1.870 81 A HA -0.108 4.217 4.320 0.008 0.000 0.219 81 A C 2.747 180.379 177.584 0.080 0.000 1.224 81 A CA 2.575 54.664 52.037 0.086 0.000 0.650 81 A CB -1.728 17.311 19.000 0.066 0.000 0.836 81 A HN 0.606 nan 8.150 nan 0.000 0.454 82 G N -0.449 108.395 108.800 0.073 0.000 2.507 82 G HA2 -0.262 3.703 3.960 0.008 0.000 0.221 82 G HA3 -0.262 3.703 3.960 0.008 0.000 0.221 82 G C 1.485 176.501 174.900 0.193 0.000 1.119 82 G CA 1.277 46.441 45.100 0.106 0.000 0.751 82 G HN 0.566 nan 8.290 nan 0.000 0.574 83 I N 0.621 121.297 120.570 0.177 0.000 2.179 83 I HA -0.167 4.008 4.170 0.008 0.000 0.242 83 I C 2.679 178.994 176.117 0.330 0.000 1.088 83 I CA 0.929 62.412 61.300 0.305 0.000 1.357 83 I CB -0.292 37.826 38.000 0.196 0.000 1.051 83 I HN 0.197 nan 8.210 nan 0.000 0.409 84 I N -0.043 120.649 120.570 0.203 0.000 2.113 84 I HA -0.301 3.874 4.170 0.008 0.000 0.238 84 I C 2.672 178.906 176.117 0.195 0.000 1.070 84 I CA 1.116 62.514 61.300 0.163 0.000 1.332 84 I CB -0.575 37.490 38.000 0.108 0.000 1.044 84 I HN 0.168 nan 8.210 nan 0.000 0.402 85 M N 0.672 120.377 119.600 0.175 0.000 2.226 85 M HA -0.277 4.208 4.480 0.008 0.000 0.257 85 M C 2.383 178.927 176.300 0.407 0.000 1.070 85 M CA 1.941 57.375 55.300 0.224 0.000 1.087 85 M CB -1.625 30.980 32.600 0.008 0.000 1.278 85 M HN 0.329 nan 8.290 nan 0.000 0.426 86 Q N -0.014 120.068 119.800 0.470 0.000 2.248 86 Q HA -0.090 4.255 4.340 0.008 0.000 0.208 86 Q C 2.305 178.594 176.000 0.481 0.000 0.984 86 Q CA 1.290 57.403 55.803 0.516 0.000 0.875 86 Q CB -0.689 28.394 28.738 0.575 0.000 0.910 86 Q HN 0.592 nan 8.270 nan 0.000 0.433 87 L N -0.408 121.022 121.223 0.344 0.000 2.023 87 L HA -0.140 4.205 4.340 0.008 0.000 0.205 87 L C 2.296 179.304 176.870 0.230 0.000 1.073 87 L CA 0.736 55.756 54.840 0.300 0.000 0.745 87 L CB -0.346 41.809 42.059 0.160 0.000 0.900 87 L HN 0.168 nan 8.230 nan 0.000 0.435 88 L N -1.081 120.250 121.223 0.179 0.000 1.938 88 L HA -0.143 4.201 4.340 0.008 0.000 0.212 88 L C 2.277 179.196 176.870 0.081 0.000 1.085 88 L CA 0.718 55.627 54.840 0.115 0.000 0.760 88 L CB -0.879 41.254 42.059 0.122 0.000 0.888 88 L HN -0.044 nan 8.230 nan 0.000 0.433 89 V N 0.760 120.765 119.914 0.151 0.000 3.207 89 V HA -0.212 3.913 4.120 0.008 0.000 0.273 89 V C 2.059 178.136 176.094 -0.029 0.000 1.182 89 V CA 1.605 63.963 62.300 0.096 0.000 1.186 89 V CB -1.656 30.308 31.823 0.235 0.000 0.801 89 V HN 0.669 nan 8.190 nan 0.000 0.548 90 G N 0.091 108.853 108.800 -0.064 0.000 2.692 90 G HA2 -0.074 3.891 3.960 0.008 0.000 0.209 90 G HA3 -0.074 3.891 3.960 0.008 0.000 0.209 90 G C 1.309 175.747 174.900 -0.769 0.000 1.166 90 G CA 0.678 45.533 45.100 -0.407 0.000 0.844 90 G HN 0.644 nan 8.290 nan 0.000 0.596 91 S N 0.675 116.020 115.700 -0.592 0.000 2.906 91 S HA 0.375 4.850 4.470 0.008 0.000 0.234 91 S C 1.870 176.339 174.600 -0.217 0.000 0.973 91 S CA 0.828 58.773 58.200 -0.425 0.000 1.036 91 S CB -0.444 62.665 63.200 -0.151 0.000 0.798 91 S HN 1.479 nan 8.310 nan 0.000 0.498 92 G N 2.173 110.848 108.800 -0.207 0.000 2.413 92 G HA2 -0.412 3.552 3.960 0.008 0.000 0.259 92 G HA3 -0.412 3.552 3.960 0.008 0.000 0.259 92 G C 0.815 175.676 174.900 -0.066 0.000 1.003 92 G CA 0.573 45.600 45.100 -0.121 0.000 0.629 92 G HN 0.620 nan 8.290 nan 0.000 0.548 93 I N 0.270 120.808 120.570 -0.052 0.000 2.285 93 I HA -0.227 3.948 4.170 0.008 0.000 0.254 93 I C 1.521 177.637 176.117 -0.002 0.000 1.093 93 I CA 1.837 63.127 61.300 -0.015 0.000 1.368 93 I CB -0.195 37.808 38.000 0.006 0.000 1.054 93 I HN 0.358 nan 8.210 nan 0.000 0.435 94 I N 0.318 120.888 120.570 0.001 0.000 2.900 94 I HA 0.123 4.298 4.170 0.008 0.000 0.331 94 I C -0.266 175.854 176.117 0.005 0.000 1.427 94 I CA -0.416 60.894 61.300 0.016 0.000 0.836 94 I CB 0.256 38.284 38.000 0.047 0.000 2.115 94 I HN 0.108 nan 8.210 nan 0.000 0.578 95 Q N 2.953 122.740 119.800 -0.021 0.000 2.757 95 Q HA 0.072 4.417 4.340 0.008 0.000 0.366 95 Q C -0.506 175.477 176.000 -0.028 0.000 1.083 95 Q CA 1.102 56.881 55.803 -0.039 0.000 1.146 95 Q CB 0.425 29.138 28.738 -0.042 0.000 1.060 95 Q HN 0.470 nan 8.270 nan 0.000 0.416 96 M N 2.114 121.686 119.600 -0.046 0.000 2.322 96 M HA 0.194 4.679 4.480 0.008 0.000 0.286 96 M C -1.275 174.980 176.300 -0.075 0.000 1.111 96 M CA -0.572 54.703 55.300 -0.041 0.000 0.941 96 M CB 2.194 34.785 32.600 -0.015 0.000 1.671 96 M HN 0.417 nan 8.290 nan 0.000 0.470 97 D N 4.126 124.490 120.400 -0.060 0.000 2.493 97 D HA 0.296 4.941 4.640 0.008 0.000 0.235 97 D C 0.981 177.241 176.300 -0.066 0.000 1.117 97 D CA -0.099 53.858 54.000 -0.071 0.000 0.930 97 D CB 0.755 41.522 40.800 -0.056 0.000 1.010 97 D HN 0.660 nan 8.370 nan 0.000 0.514 98 L N 1.927 123.093 121.223 -0.094 0.000 2.064 98 L HA -0.367 3.978 4.340 0.008 0.000 0.216 98 L C 2.600 179.438 176.870 -0.054 0.000 1.077 98 L CA 1.514 56.307 54.840 -0.078 0.000 0.766 98 L CB -1.019 40.961 42.059 -0.132 0.000 0.890 98 L HN 0.421 nan 8.230 nan 0.000 0.435 99 S N 0.525 116.188 115.700 -0.063 0.000 2.557 99 S HA -0.348 4.127 4.470 0.008 0.000 0.344 99 S C 0.887 175.468 174.600 -0.032 0.000 1.291 99 S CA 1.644 59.815 58.200 -0.048 0.000 1.306 99 S CB -1.712 61.461 63.200 -0.045 0.000 1.335 99 S HN 0.366 nan 8.310 nan 0.000 0.466 100 I N 3.564 124.120 120.570 -0.024 0.000 2.752 100 I HA 0.084 4.259 4.170 0.008 0.000 0.287 100 I C -1.491 174.623 176.117 -0.005 0.000 1.188 100 I CA -1.524 59.769 61.300 -0.013 0.000 1.427 100 I CB 0.285 38.280 38.000 -0.009 0.000 1.365 100 I HN 0.149 nan 8.210 nan 0.000 0.585 101 P HA -0.158 nan 4.420 nan 0.000 0.224 101 P C 0.803 178.113 177.300 0.016 0.000 1.142 101 P CA 1.177 64.281 63.100 0.006 0.000 0.778 101 P CB 0.165 31.868 31.700 0.005 0.000 0.764 102 E N -0.310 119.899 120.200 0.014 0.000 2.004 102 E HA -0.156 4.199 4.350 0.008 0.000 0.194 102 E C 1.722 178.343 176.600 0.036 0.000 0.981 102 E CA 1.187 57.600 56.400 0.022 0.000 0.842 102 E CB -0.694 29.015 29.700 0.016 0.000 0.796 102 E HN 0.195 nan 8.360 nan 0.000 0.477 103 N N 0.888 119.606 118.700 0.030 0.000 2.096 103 N HA -0.245 4.500 4.740 0.008 0.000 0.195 103 N C 1.700 177.256 175.510 0.078 0.000 1.017 103 N CA 1.434 54.511 53.050 0.045 0.000 0.870 103 N CB -0.287 38.205 38.487 0.008 0.000 1.024 103 N HN 0.095 nan 8.380 nan 0.000 0.434 104 R N 0.540 121.068 120.500 0.047 0.000 2.088 104 R HA -0.063 4.282 4.340 0.008 0.000 0.232 104 R C 1.824 178.195 176.300 0.119 0.000 1.136 104 R CA 1.746 57.887 56.100 0.069 0.000 0.926 104 R CB -0.436 29.881 30.300 0.028 0.000 0.837 104 R HN 0.306 nan 8.270 nan 0.000 0.429 105 A N 0.532 123.398 122.820 0.076 0.000 2.172 105 A HA -0.014 4.311 4.320 0.008 0.000 0.216 105 A C 2.050 179.677 177.584 0.072 0.000 1.154 105 A CA 0.742 52.818 52.037 0.066 0.000 0.701 105 A CB -0.212 18.811 19.000 0.039 0.000 0.789 105 A HN 0.327 nan 8.150 nan 0.000 0.465 106 L N -2.528 118.753 121.223 0.096 0.000 2.071 106 L HA 0.006 4.351 4.340 0.008 0.000 0.201 106 L C 2.344 179.289 176.870 0.126 0.000 1.076 106 L CA 1.126 56.022 54.840 0.093 0.000 0.755 106 L CB -0.736 41.379 42.059 0.093 0.000 0.915 106 L HN 0.421 nan 8.230 nan 0.000 0.445 107 F N 1.189 121.152 119.950 0.022 0.000 2.087 107 F HA -0.320 4.212 4.527 0.009 0.000 0.299 107 F C 2.482 178.308 175.800 0.043 0.000 1.100 107 F CA 1.823 59.843 58.000 0.034 0.000 1.226 107 F CB -0.181 38.835 39.000 0.027 0.000 0.983 107 F HN 0.036 nan 8.300 nan 0.000 0.479 108 Q N 0.266 120.108 119.800 0.070 0.000 1.813 108 Q HA 0.048 4.393 4.340 0.008 0.000 0.261 108 Q C 2.622 178.586 176.000 -0.060 0.000 0.975 108 Q CA 1.911 57.694 55.803 -0.033 0.000 0.881 108 Q CB -1.510 27.265 28.738 0.063 0.000 0.924 108 Q HN 0.432 nan 8.270 nan 0.000 0.425 109 G N 0.338 109.133 108.800 -0.008 0.000 2.740 109 G HA2 -0.440 3.524 3.960 0.008 0.000 0.224 109 G HA3 -0.440 3.524 3.960 0.008 0.000 0.224 109 G C 1.814 176.703 174.900 -0.018 0.000 1.156 109 G CA 1.528 46.624 45.100 -0.007 0.000 0.766 109 G HN 0.540 nan 8.290 nan 0.000 0.623 110 C N -0.186 119.098 119.300 -0.028 0.000 2.386 110 C HA -0.142 4.323 4.460 0.008 0.000 0.279 110 C C 2.803 177.756 174.990 -0.062 0.000 1.208 110 C CA 2.130 61.129 59.018 -0.032 0.000 1.747 110 C CB -1.157 26.566 27.740 -0.029 0.000 2.046 110 C HN 0.665 nan 8.230 nan 0.000 0.453 111 Q N 0.266 119.973 119.800 -0.155 0.000 2.096 111 Q HA -0.286 4.059 4.340 0.008 0.000 0.208 111 Q C 2.364 178.328 176.000 -0.061 0.000 0.993 111 Q CA 2.192 57.898 55.803 -0.161 0.000 0.862 111 Q CB -0.341 28.204 28.738 -0.322 0.000 0.915 111 Q HN 0.604 nan 8.270 nan 0.000 0.416 112 K N 0.802 121.173 120.400 -0.048 0.000 2.001 112 K HA -0.210 4.115 4.320 0.008 0.000 0.214 112 K C 2.103 178.723 176.600 0.033 0.000 1.050 112 K CA 1.463 57.749 56.287 -0.002 0.000 0.934 112 K CB -0.942 31.555 32.500 -0.006 0.000 0.718 112 K HN 0.378 nan 8.250 nan 0.000 0.443 113 L N 1.455 122.697 121.223 0.031 0.000 1.951 113 L HA -0.241 4.104 4.340 0.008 0.000 0.222 113 L C 2.508 179.418 176.870 0.067 0.000 1.078 113 L CA 1.961 56.833 54.840 0.053 0.000 0.778 113 L CB -1.348 40.736 42.059 0.041 0.000 0.893 113 L HN 0.333 nan 8.230 nan 0.000 0.436 114 L N 0.260 121.514 121.223 0.053 0.000 2.103 114 L HA -0.268 4.076 4.340 0.008 0.000 0.215 114 L C 2.810 179.735 176.870 0.093 0.000 1.080 114 L CA 2.277 57.160 54.840 0.071 0.000 0.764 114 L CB -0.944 41.145 42.059 0.050 0.000 0.890 114 L HN 0.423 nan 8.230 nan 0.000 0.435 115 S N -1.037 114.709 115.700 0.076 0.000 2.370 115 S HA -0.161 4.314 4.470 0.008 0.000 0.226 115 S C 1.863 176.527 174.600 0.107 0.000 1.033 115 S CA 1.660 59.912 58.200 0.086 0.000 1.011 115 S CB -0.348 62.893 63.200 0.068 0.000 0.852 115 S HN 0.476 nan 8.310 nan 0.000 0.457 116 I N 1.309 121.949 120.570 0.117 0.000 2.394 116 I HA -0.056 4.119 4.170 0.008 0.000 0.251 116 I C 2.011 178.283 176.117 0.258 0.000 1.136 116 I CA 0.813 62.205 61.300 0.154 0.000 1.425 116 I CB -0.408 37.685 38.000 0.155 0.000 1.079 116 I HN 0.316 nan 8.210 nan 0.000 0.425 117 I N -0.417 120.276 120.570 0.205 0.000 2.113 117 I HA -0.285 3.890 4.170 0.008 0.000 0.238 117 I C 2.327 178.594 176.117 0.250 0.000 1.070 117 I CA 1.270 62.703 61.300 0.221 0.000 1.332 117 I CB -0.284 37.808 38.000 0.154 0.000 1.044 117 I HN 0.182 nan 8.210 nan 0.000 0.402 118 M N -0.313 119.410 119.600 0.204 0.000 2.446 118 M HA -0.216 4.268 4.480 0.008 0.000 0.263 118 M C 2.420 178.837 176.300 0.195 0.000 1.066 118 M CA 1.120 56.550 55.300 0.217 0.000 1.087 118 M CB -1.765 30.954 32.600 0.198 0.000 1.406 118 M HN 0.460 nan 8.290 nan 0.000 0.459 119 C N 0.060 119.448 119.300 0.147 0.000 2.436 119 C HA -0.192 4.273 4.460 0.008 0.000 0.277 119 C C 2.645 177.601 174.990 -0.057 0.000 1.241 119 C CA 0.792 59.814 59.018 0.006 0.000 1.721 119 C CB -1.055 26.624 27.740 -0.102 0.000 2.043 119 C HN 0.452 nan 8.230 nan 0.000 0.472 120 F N 0.616 120.620 119.950 0.090 0.000 2.098 120 F HA -0.066 4.465 4.527 0.008 0.000 0.294 120 F C 2.328 178.186 175.800 0.096 0.000 1.107 120 F CA 1.747 59.801 58.000 0.090 0.000 1.234 120 F CB -1.129 37.925 39.000 0.089 0.000 1.002 120 F HN 0.019 nan 8.300 nan 0.000 0.472 121 V N 0.508 120.605 119.914 0.304 0.000 2.233 121 V HA -0.362 3.763 4.120 0.008 0.000 0.252 121 V C 2.375 178.579 176.094 0.184 0.000 1.063 121 V CA 2.276 64.713 62.300 0.229 0.000 1.032 121 V CB -0.734 31.250 31.823 0.268 0.000 0.645 121 V HN 0.344 nan 8.190 nan 0.000 0.446 122 E N 0.219 120.543 120.200 0.207 0.000 2.070 122 E HA -0.277 4.077 4.350 0.008 0.000 0.197 122 E C 2.379 179.057 176.600 0.131 0.000 1.004 122 E CA 1.606 58.117 56.400 0.185 0.000 0.805 122 E CB -0.609 29.218 29.700 0.211 0.000 0.744 122 E HN 0.612 nan 8.360 nan 0.000 0.451 123 A N 1.540 124.410 122.820 0.084 0.000 1.859 123 A HA -0.230 4.095 4.320 0.008 0.000 0.218 123 A C 2.696 180.358 177.584 0.130 0.000 1.209 123 A CA 2.352 54.429 52.037 0.066 0.000 0.639 123 A CB -1.104 17.897 19.000 0.001 0.000 0.835 123 A HN 0.145 nan 8.150 nan 0.000 0.450 124 V N -0.396 119.588 119.914 0.117 0.000 2.287 124 V HA -0.269 3.856 4.120 0.008 0.000 0.248 124 V C 2.530 178.665 176.094 0.068 0.000 1.053 124 V CA 2.110 64.464 62.300 0.090 0.000 1.027 124 V CB -0.952 30.925 31.823 0.091 0.000 0.646 124 V HN 0.579 nan 8.190 nan 0.000 0.447 125 L N -1.043 120.207 121.223 0.044 0.000 2.079 125 L HA -0.178 4.167 4.340 0.008 0.000 0.210 125 L C 2.133 179.033 176.870 0.049 0.000 1.081 125 L CA 1.954 56.767 54.840 -0.045 0.000 0.752 125 L CB -0.596 41.386 42.059 -0.129 0.000 0.896 125 L HN 0.228 nan 8.230 nan 0.000 0.433 126 F N -1.178 118.750 119.950 -0.037 0.000 2.031 126 F HA -0.222 4.309 4.527 0.008 0.000 0.295 126 F C 2.562 178.435 175.800 0.121 0.000 1.133 126 F CA 2.012 60.023 58.000 0.018 0.000 1.188 126 F CB -0.898 38.119 39.000 0.027 0.000 0.974 126 F HN -0.050 nan 8.300 nan 0.000 0.473 127 V N -0.056 120.045 119.914 0.312 0.000 2.392 127 V HA -0.203 3.922 4.120 0.008 0.000 0.249 127 V C 2.319 178.473 176.094 0.101 0.000 1.059 127 V CA 2.276 64.718 62.300 0.236 0.000 1.051 127 V CB -1.162 30.697 31.823 0.060 0.000 0.658 127 V HN 0.445 nan 8.190 nan 0.000 0.455 128 G N -1.183 107.644 108.800 0.046 0.000 2.559 128 G HA2 -0.036 3.929 3.960 0.008 0.000 0.216 128 G HA3 -0.036 3.929 3.960 0.008 0.000 0.216 128 G C 1.370 176.246 174.900 -0.040 0.000 1.126 128 G CA 0.710 45.804 45.100 -0.010 0.000 0.778 128 G HN 0.801 nan 8.290 nan 0.000 0.543 129 A N -0.309 122.483 122.820 -0.047 0.000 2.275 129 A HA 0.518 4.843 4.320 0.008 0.000 0.212 129 A C 1.685 179.266 177.584 -0.005 0.000 1.201 129 A CA 0.968 52.957 52.037 -0.079 0.000 0.843 129 A CB -0.301 18.612 19.000 -0.146 0.000 0.873 129 A HN 1.498 nan 8.150 nan 0.000 0.492 130 G N -1.135 107.677 108.800 0.020 0.000 2.326 130 G HA2 0.029 3.994 3.960 0.008 0.000 0.286 130 G HA3 0.029 3.994 3.960 0.008 0.000 0.286 130 G C 0.751 175.648 174.900 -0.006 0.000 1.096 130 G CA 0.328 45.454 45.100 0.043 0.000 1.003 130 G HN 1.358 nan 8.290 nan 0.000 0.503 131 A N -1.183 121.576 122.820 -0.102 0.000 2.178 131 A HA 0.618 4.943 4.320 0.008 0.000 0.211 131 A C 1.538 178.680 177.584 -0.736 0.000 1.157 131 A CA 1.680 53.345 52.037 -0.621 0.000 0.780 131 A CB -0.065 18.346 19.000 -0.982 0.000 0.828 131 A HN 0.786 nan 8.150 nan 0.000 0.476 132 F N -2.756 117.110 119.950 -0.139 0.000 2.819 132 F HA 0.407 4.939 4.527 0.008 0.000 0.325 132 F C 1.906 177.664 175.800 -0.071 0.000 1.041 132 F CA 0.318 58.258 58.000 -0.100 0.000 1.184 132 F CB 0.344 39.300 39.000 -0.074 0.000 1.019 132 F HN 0.309 nan 8.300 nan 0.000 0.590 133 G N 1.100 109.972 108.800 0.121 0.000 2.490 133 G HA2 -0.262 3.703 3.960 0.008 0.000 0.214 133 G HA3 -0.262 3.703 3.960 0.008 0.000 0.214 133 G C 0.248 175.176 174.900 0.047 0.000 1.151 133 G CA -0.076 45.060 45.100 0.060 0.000 0.684 133 G HN 0.149 nan 8.290 nan 0.000 0.518 134 I N 2.533 123.132 120.570 0.048 0.000 2.287 134 I HA 0.342 4.517 4.170 0.008 0.000 0.290 134 I C 0.347 176.465 176.117 0.002 0.000 1.069 134 I CA -0.589 60.719 61.300 0.014 0.000 1.237 134 I CB 1.178 39.175 38.000 -0.005 0.000 1.418 134 I HN 0.070 nan 8.210 nan 0.000 0.481 135 L N 5.635 126.860 121.223 0.003 0.000 2.939 135 L HA 0.122 4.467 4.340 0.008 0.000 0.239 135 L C 0.909 177.774 176.870 -0.008 0.000 1.325 135 L CA 0.260 55.098 54.840 -0.002 0.000 1.170 135 L CB -1.267 40.794 42.059 0.003 0.000 1.538 135 L HN 0.449 nan 8.230 nan 0.000 0.452 136 T N 2.015 116.559 114.554 -0.017 0.000 2.800 136 T HA 0.013 4.368 4.350 0.008 0.000 0.266 136 T C -1.170 173.529 174.700 -0.001 0.000 0.939 136 T CA -0.536 61.556 62.100 -0.014 0.000 1.199 136 T CB 0.255 69.109 68.868 -0.024 0.000 0.899 136 T HN 0.182 nan 8.240 nan 0.000 0.555 137 P HA -0.224 nan 4.420 nan 0.000 0.225 137 P C 1.496 178.826 177.300 0.049 0.000 1.154 137 P CA 0.690 63.803 63.100 0.022 0.000 0.885 137 P CB 0.106 31.808 31.700 0.003 0.000 0.785 138 L N -1.430 119.811 121.223 0.030 0.000 1.993 138 L HA -0.078 4.267 4.340 0.008 0.000 0.206 138 L C 2.167 179.092 176.870 0.091 0.000 1.074 138 L CA 1.764 56.635 54.840 0.051 0.000 0.746 138 L CB -1.647 40.424 42.059 0.020 0.000 0.896 138 L HN -0.141 nan 8.230 nan 0.000 0.435 139 L N 0.262 121.500 121.223 0.024 0.000 2.042 139 L HA -0.106 4.239 4.340 0.008 0.000 0.210 139 L C 2.553 179.394 176.870 -0.048 0.000 1.076 139 L CA 2.090 56.915 54.840 -0.025 0.000 0.749 139 L CB -1.268 40.745 42.059 -0.077 0.000 0.893 139 L HN 0.384 nan 8.230 nan 0.000 0.432 140 A N -0.750 122.051 122.820 -0.031 0.000 1.873 140 A HA -0.328 3.997 4.320 0.008 0.000 0.218 140 A C 2.294 179.860 177.584 -0.031 0.000 1.193 140 A CA 2.154 54.156 52.037 -0.059 0.000 0.629 140 A CB -1.343 17.652 19.000 -0.008 0.000 0.826 140 A HN 0.536 nan 8.150 nan 0.000 0.447 141 F N 0.888 120.800 119.950 -0.063 0.000 2.043 141 F HA -0.245 4.287 4.527 0.008 0.000 0.297 141 F C 1.985 177.755 175.800 -0.051 0.000 1.121 141 F CA 2.108 60.085 58.000 -0.039 0.000 1.199 141 F CB -0.563 38.421 39.000 -0.027 0.000 0.968 141 F HN 0.184 nan 8.300 nan 0.000 0.478 142 L N -0.374 120.807 121.223 -0.071 0.000 1.997 142 L HA -0.325 4.019 4.340 0.008 0.000 0.216 142 L C 2.414 179.128 176.870 -0.260 0.000 1.074 142 L CA 1.712 56.458 54.840 -0.158 0.000 0.763 142 L CB -1.476 40.602 42.059 0.031 0.000 0.890 142 L HN 0.112 nan 8.230 nan 0.000 0.434 143 V N 0.342 120.112 119.914 -0.240 0.000 2.214 143 V HA -0.361 3.764 4.120 0.008 0.000 0.247 143 V C 2.389 178.311 176.094 -0.288 0.000 1.051 143 V CA 2.381 64.500 62.300 -0.301 0.000 1.003 143 V CB -0.434 31.099 31.823 -0.483 0.000 0.635 143 V HN 0.322 nan 8.190 nan 0.000 0.447 144 I N -0.485 119.919 120.570 -0.277 0.000 2.161 144 I HA -0.368 3.807 4.170 0.008 0.000 0.246 144 I C 2.339 178.336 176.117 -0.201 0.000 1.048 144 I CA 1.778 62.965 61.300 -0.189 0.000 1.314 144 I CB -0.500 37.424 38.000 -0.127 0.000 1.014 144 I HN 0.294 nan 8.210 nan 0.000 0.418 145 I N 0.591 120.949 120.570 -0.353 0.000 2.043 145 I HA -0.386 3.789 4.170 0.008 0.000 0.231 145 I C 2.638 178.590 176.117 -0.275 0.000 1.024 145 I CA 1.928 63.000 61.300 -0.380 0.000 1.309 145 I CB -1.580 36.081 38.000 -0.564 0.000 1.030 145 I HN 0.396 nan 8.210 nan 0.000 0.389 146 Q N 0.112 119.758 119.800 -0.256 0.000 2.047 146 Q HA -0.253 4.092 4.340 0.008 0.000 0.211 146 Q C 2.170 178.134 176.000 -0.059 0.000 1.005 146 Q CA 1.913 57.634 55.803 -0.137 0.000 0.866 146 Q CB -0.320 28.359 28.738 -0.099 0.000 0.938 146 Q HN 0.377 nan 8.270 nan 0.000 0.414 147 I N 0.825 121.344 120.570 -0.086 0.000 2.148 147 I HA -0.375 3.799 4.170 0.008 0.000 0.229 147 I C 2.382 178.446 176.117 -0.088 0.000 0.993 147 I CA 2.062 63.321 61.300 -0.068 0.000 1.295 147 I CB -1.725 36.236 38.000 -0.065 0.000 1.004 147 I HN 0.311 nan 8.210 nan 0.000 0.386 148 A N -0.379 122.348 122.820 -0.156 0.000 1.986 148 A HA -0.240 4.085 4.320 0.008 0.000 0.220 148 A C 2.202 179.638 177.584 -0.247 0.000 1.171 148 A CA 1.632 53.483 52.037 -0.309 0.000 0.640 148 A CB -0.976 17.584 19.000 -0.734 0.000 0.811 148 A HN 0.389 nan 8.150 nan 0.000 0.451 149 F N 0.238 119.989 119.950 -0.331 0.000 2.234 149 F HA 0.030 4.562 4.527 0.008 0.000 0.299 149 F C 2.515 178.221 175.800 -0.157 0.000 1.087 149 F CA 0.735 58.604 58.000 -0.218 0.000 1.340 149 F CB -0.797 38.120 39.000 -0.138 0.000 1.031 149 F HN 0.268 nan 8.300 nan 0.000 0.500 150 G N -1.583 107.233 108.800 0.027 0.000 2.404 150 G HA2 -0.271 3.694 3.960 0.008 0.000 0.215 150 G HA3 -0.271 3.694 3.960 0.008 0.000 0.215 150 G C 1.900 176.761 174.900 -0.066 0.000 1.174 150 G CA 0.981 46.066 45.100 -0.025 0.000 0.780 150 G HN 0.371 nan 8.290 nan 0.000 0.537 151 S N 0.055 115.705 115.700 -0.084 0.000 2.383 151 S HA -0.122 4.353 4.470 0.008 0.000 0.229 151 S C 2.369 176.928 174.600 -0.068 0.000 1.030 151 S CA 0.978 59.132 58.200 -0.076 0.000 1.002 151 S CB -0.253 62.903 63.200 -0.074 0.000 0.829 151 S HN 0.172 nan 8.310 nan 0.000 0.467 152 I N 1.965 122.456 120.570 -0.132 0.000 2.099 152 I HA -0.176 3.999 4.170 0.008 0.000 0.239 152 I C 2.332 178.406 176.117 -0.070 0.000 1.066 152 I CA 1.405 62.610 61.300 -0.158 0.000 1.324 152 I CB -1.368 36.407 38.000 -0.376 0.000 1.037 152 I HN 0.385 nan 8.210 nan 0.000 0.401 153 I N 0.515 121.036 120.570 -0.083 0.000 2.181 153 I HA -0.371 3.804 4.170 0.008 0.000 0.247 153 I C 2.596 178.763 176.117 0.084 0.000 1.081 153 I CA 1.510 62.804 61.300 -0.009 0.000 1.340 153 I CB -0.357 37.637 38.000 -0.010 0.000 1.036 153 I HN 0.243 nan 8.210 nan 0.000 0.417 154 L N 0.368 121.620 121.223 0.048 0.000 2.017 154 L HA -0.227 4.118 4.340 0.008 0.000 0.208 154 L C 2.556 179.556 176.870 0.215 0.000 1.073 154 L CA 1.537 56.437 54.840 0.100 0.000 0.745 154 L CB -0.645 41.388 42.059 -0.043 0.000 0.894 154 L HN 0.230 nan 8.230 nan 0.000 0.432 155 I N -1.319 119.360 120.570 0.181 0.000 2.248 155 I HA -0.346 3.829 4.170 0.008 0.000 0.248 155 I C 2.335 178.579 176.117 0.211 0.000 1.107 155 I CA 1.678 63.101 61.300 0.205 0.000 1.373 155 I CB -0.534 37.607 38.000 0.235 0.000 1.055 155 I HN 0.184 nan 8.210 nan 0.000 0.418 156 Y N 0.312 120.615 120.300 0.005 0.000 2.420 156 Y HA 0.068 4.623 4.550 0.008 0.000 0.292 156 Y C 2.303 178.192 175.900 -0.018 0.000 1.119 156 Y CA 0.524 58.612 58.100 -0.021 0.000 1.229 156 Y CB -0.337 38.099 38.460 -0.039 0.000 1.026 156 Y HN 0.051 nan 8.280 nan 0.000 0.554 157 L N -0.348 120.983 121.223 0.180 0.000 2.156 157 L HA -0.186 4.159 4.340 0.008 0.000 0.208 157 L C 2.078 178.996 176.870 0.080 0.000 1.095 157 L CA 1.564 56.493 54.840 0.148 0.000 0.770 157 L CB -0.307 41.927 42.059 0.292 0.000 0.914 157 L HN 0.159 nan 8.230 nan 0.000 0.439 158 D N -0.012 120.460 120.400 0.120 0.000 2.084 158 D HA -0.221 4.424 4.640 0.008 0.000 0.194 158 D C 2.019 178.262 176.300 -0.095 0.000 0.990 158 D CA 1.281 55.275 54.000 -0.011 0.000 0.826 158 D CB 0.140 40.972 40.800 0.053 0.000 0.971 158 D HN 0.108 nan 8.370 nan 0.000 0.453 159 E N 0.307 120.438 120.200 -0.115 0.000 2.086 159 E HA -0.205 4.150 4.350 0.008 0.000 0.200 159 E C 2.509 178.997 176.600 -0.187 0.000 1.012 159 E CA 0.884 57.177 56.400 -0.178 0.000 0.812 159 E CB -0.489 29.027 29.700 -0.308 0.000 0.743 159 E HN 0.511 nan 8.360 nan 0.000 0.453 160 I N 0.818 121.248 120.570 -0.232 0.000 2.052 160 I HA -0.311 3.864 4.170 0.008 0.000 0.235 160 I C 2.579 178.526 176.117 -0.283 0.000 1.046 160 I CA 1.299 62.374 61.300 -0.376 0.000 1.308 160 I CB -0.823 36.918 38.000 -0.431 0.000 1.031 160 I HN -0.062 nan 8.210 nan 0.000 0.395 161 V N 0.553 120.336 119.914 -0.217 0.000 2.250 161 V HA -0.343 3.782 4.120 0.008 0.000 0.250 161 V C 2.471 178.483 176.094 -0.136 0.000 1.060 161 V CA 2.455 64.651 62.300 -0.174 0.000 1.030 161 V CB -1.177 30.515 31.823 -0.218 0.000 0.643 161 V HN 0.426 nan 8.190 nan 0.000 0.445 162 S N -0.375 115.247 115.700 -0.130 0.000 2.440 162 S HA -0.201 4.274 4.470 0.008 0.000 0.240 162 S C 1.446 176.007 174.600 -0.064 0.000 1.014 162 S CA 1.727 59.872 58.200 -0.092 0.000 0.980 162 S CB -0.257 62.892 63.200 -0.085 0.000 0.775 162 S HN 0.747 nan 8.310 nan 0.000 0.499 163 K N -1.400 118.975 120.400 -0.041 0.000 2.562 163 K HA 0.268 4.593 4.320 0.008 0.000 0.201 163 K C -0.472 176.133 176.600 0.009 0.000 1.131 163 K CA 0.030 56.317 56.287 0.001 0.000 1.059 163 K CB 0.858 33.391 32.500 0.054 0.000 0.913 163 K HN 0.226 nan 8.250 nan 0.000 0.563 164 Y N -0.810 119.299 120.300 -0.318 0.000 2.648 164 Y HA 0.254 4.809 4.550 0.008 0.000 0.270 164 Y C 0.985 176.739 175.900 -0.244 0.000 1.043 164 Y CA -0.384 57.445 58.100 -0.453 0.000 1.238 164 Y CB 1.738 39.500 38.460 -1.163 0.000 1.385 164 Y HN 0.105 nan 8.280 nan 0.000 0.569 165 G N -0.329 108.447 108.800 -0.040 0.000 3.310 165 G HA2 0.561 4.526 3.960 0.008 0.000 0.174 165 G HA3 0.561 4.526 3.960 0.008 0.000 0.174 165 G C -0.783 174.078 174.900 -0.065 0.000 1.097 165 G CA -0.482 44.619 45.100 0.002 0.000 0.795 165 G HN -0.090 nan 8.290 nan 0.000 0.670 166 I N -0.115 120.400 120.570 -0.091 0.000 3.170 166 I HA 0.625 4.800 4.170 0.008 0.000 0.312 166 I C 1.279 177.330 176.117 -0.110 0.000 1.085 166 I CA -0.276 60.960 61.300 -0.107 0.000 0.999 166 I CB 1.523 39.440 38.000 -0.138 0.000 1.233 166 I HN 1.026 nan 8.210 nan 0.000 0.467 167 G N 1.963 110.706 108.800 -0.096 0.000 2.602 167 G HA2 -0.270 3.695 3.960 0.008 0.000 0.306 167 G HA3 -0.270 3.695 3.960 0.008 0.000 0.306 167 G C -0.089 174.745 174.900 -0.110 0.000 1.301 167 G CA 0.470 45.511 45.100 -0.099 0.000 0.974 167 G HN 0.924 nan 8.290 nan 0.000 0.547 168 S N -1.110 114.503 115.700 -0.145 0.000 2.549 168 S HA 0.666 5.141 4.470 0.008 0.000 0.280 168 S C 1.320 175.731 174.600 -0.315 0.000 1.109 168 S CA 0.411 58.508 58.200 -0.170 0.000 0.905 168 S CB 1.295 64.437 63.200 -0.097 0.000 1.081 168 S HN 1.951 nan 8.310 nan 0.000 0.477 169 G N 3.278 111.845 108.800 -0.387 0.000 2.552 169 G HA2 -0.094 3.871 3.960 0.008 0.000 0.216 169 G HA3 -0.094 3.871 3.960 0.008 0.000 0.216 169 G C 1.293 175.729 174.900 -0.773 0.000 1.240 169 G CA 1.313 45.930 45.100 -0.805 0.000 0.796 169 G HN 0.794 nan 8.290 nan 0.000 0.568 170 I N 1.453 121.874 120.570 -0.249 0.000 2.109 170 I HA -0.249 3.925 4.170 0.008 0.000 0.233 170 I C 3.122 179.183 176.117 -0.094 0.000 1.005 170 I CA 1.643 62.930 61.300 -0.022 0.000 1.294 170 I CB -1.271 36.732 38.000 0.006 0.000 1.005 170 I HN 0.265 nan 8.210 nan 0.000 0.392 171 G N 1.198 109.935 108.800 -0.105 0.000 2.649 171 G HA2 -0.330 3.635 3.960 0.008 0.000 0.220 171 G HA3 -0.330 3.635 3.960 0.008 0.000 0.220 171 G C 1.640 176.455 174.900 -0.140 0.000 1.189 171 G CA 1.515 46.558 45.100 -0.094 0.000 0.777 171 G HN 0.450 nan 8.290 nan 0.000 0.602 172 L N -0.532 120.540 121.223 -0.252 0.000 1.915 172 L HA -0.121 4.224 4.340 0.008 0.000 0.225 172 L C 2.747 179.477 176.870 -0.233 0.000 1.084 172 L CA 2.271 56.934 54.840 -0.296 0.000 0.788 172 L CB -0.649 41.117 42.059 -0.490 0.000 0.892 172 L HN 0.351 nan 8.230 nan 0.000 0.434 173 F N 0.100 119.855 119.950 -0.324 0.000 2.068 173 F HA -0.457 4.075 4.527 0.008 0.000 0.289 173 F C 2.484 178.091 175.800 -0.320 0.000 1.089 173 F CA 1.942 59.644 58.000 -0.497 0.000 1.263 173 F CB -0.625 38.175 39.000 -0.334 0.000 0.955 173 F HN 0.251 nan 8.300 nan 0.000 0.501 174 I N 0.006 120.596 120.570 0.034 0.000 2.099 174 I HA -0.348 3.827 4.170 0.008 0.000 0.239 174 I C 2.758 178.876 176.117 0.002 0.000 1.066 174 I CA 1.361 62.669 61.300 0.015 0.000 1.324 174 I CB -1.027 36.970 38.000 -0.005 0.000 1.037 174 I HN 0.174 nan 8.210 nan 0.000 0.401 175 A N 0.876 123.680 122.820 -0.026 0.000 1.940 175 A HA -0.180 4.145 4.320 0.008 0.000 0.219 175 A C 2.567 180.158 177.584 0.013 0.000 1.176 175 A CA 1.969 53.996 52.037 -0.016 0.000 0.631 175 A CB -0.808 18.169 19.000 -0.038 0.000 0.814 175 A HN 0.482 nan 8.150 nan 0.000 0.446 176 A N -0.362 122.446 122.820 -0.020 0.000 1.851 176 A HA 0.057 4.382 4.320 0.008 0.000 0.216 176 A C 2.474 180.231 177.584 0.289 0.000 1.195 176 A CA 2.212 54.291 52.037 0.071 0.000 0.622 176 A CB -1.561 17.275 19.000 -0.272 0.000 0.831 176 A HN 0.766 nan 8.150 nan 0.000 0.444 177 G N -0.542 108.386 108.800 0.214 0.000 2.480 177 G HA2 -0.152 3.813 3.960 0.008 0.000 0.216 177 G HA3 -0.152 3.813 3.960 0.008 0.000 0.216 177 G C 1.549 176.539 174.900 0.150 0.000 1.200 177 G CA 1.641 46.899 45.100 0.264 0.000 0.782 177 G HN 0.377 nan 8.290 nan 0.000 0.554 178 V N 1.212 121.180 119.914 0.091 0.000 2.231 178 V HA -0.257 3.868 4.120 0.008 0.000 0.248 178 V C 3.125 179.248 176.094 0.047 0.000 1.054 178 V CA 2.449 64.781 62.300 0.053 0.000 1.015 178 V CB -1.064 30.774 31.823 0.025 0.000 0.638 178 V HN 0.391 nan 8.190 nan 0.000 0.444 179 S N -0.853 114.867 115.700 0.034 0.000 2.369 179 S HA -0.389 4.085 4.470 0.008 0.000 0.225 179 S C 1.997 176.587 174.600 -0.016 0.000 1.043 179 S CA 2.313 60.497 58.200 -0.025 0.000 1.074 179 S CB -0.487 62.672 63.200 -0.068 0.000 0.962 179 S HN 0.709 nan 8.310 nan 0.000 0.433 180 Q N 0.419 120.221 119.800 0.003 0.000 2.014 180 Q HA -0.180 4.165 4.340 0.008 0.000 0.207 180 Q C 2.072 178.095 176.000 0.038 0.000 0.993 180 Q CA 2.072 57.849 55.803 -0.042 0.000 0.850 180 Q CB -0.586 28.067 28.738 -0.141 0.000 0.916 180 Q HN 0.505 nan 8.270 nan 0.000 0.417 181 T N 1.439 116.025 114.554 0.053 0.000 2.751 181 T HA -0.209 4.146 4.350 0.008 0.000 0.268 181 T C 1.730 176.476 174.700 0.076 0.000 1.045 181 T CA 1.613 63.750 62.100 0.062 0.000 1.142 181 T CB -0.199 68.706 68.868 0.062 0.000 0.851 181 T HN 0.297 nan 8.240 nan 0.000 0.474 182 I N -0.682 119.947 120.570 0.099 0.000 2.188 182 I HA -0.007 4.168 4.170 0.008 0.000 0.237 182 I C 1.978 178.204 176.117 0.183 0.000 1.073 182 I CA 1.166 62.542 61.300 0.127 0.000 1.359 182 I CB -0.376 37.716 38.000 0.154 0.000 1.083 182 I HN 0.174 nan 8.210 nan 0.000 0.412 183 F N 0.408 120.324 119.950 -0.057 0.000 2.236 183 F HA -0.255 4.277 4.527 0.008 0.000 0.302 183 F C 2.386 178.147 175.800 -0.064 0.000 1.073 183 F CA 0.835 58.794 58.000 -0.068 0.000 1.336 183 F CB -0.111 38.852 39.000 -0.063 0.000 1.040 183 F HN -0.100 nan 8.300 nan 0.000 0.507 184 V N -0.887 119.095 119.914 0.113 0.000 2.426 184 V HA -0.100 4.025 4.120 0.008 0.000 0.242 184 V C 2.588 178.688 176.094 0.011 0.000 1.036 184 V CA 1.738 64.062 62.300 0.040 0.000 1.044 184 V CB -0.975 30.863 31.823 0.024 0.000 0.688 184 V HN 0.388 nan 8.190 nan 0.000 0.462 185 G N -0.295 108.531 108.800 0.044 0.000 2.442 185 G HA2 -0.232 3.733 3.960 0.008 0.000 0.219 185 G HA3 -0.232 3.733 3.960 0.008 0.000 0.219 185 G C 1.650 176.612 174.900 0.103 0.000 1.141 185 G CA 1.258 46.409 45.100 0.086 0.000 0.763 185 G HN 0.600 nan 8.290 nan 0.000 0.554 186 A N -0.256 122.568 122.820 0.006 0.000 1.911 186 A HA 0.417 4.742 4.320 0.008 0.000 0.212 186 A C 2.191 179.573 177.584 -0.335 0.000 1.189 186 A CA 0.929 52.907 52.037 -0.098 0.000 0.639 186 A CB -0.033 18.860 19.000 -0.178 0.000 0.839 186 A HN 0.324 nan 8.150 nan 0.000 0.449 187 L N -1.560 119.455 121.223 -0.346 0.000 2.749 187 L HA 0.272 4.617 4.340 0.008 0.000 0.242 187 L C 1.810 178.606 176.870 -0.123 0.000 1.103 187 L CA 0.044 54.593 54.840 -0.486 0.000 0.906 187 L CB -0.241 41.555 42.059 -0.438 0.000 1.228 187 L HN 0.385 nan 8.230 nan 0.000 0.517 188 G N 1.357 110.140 108.800 -0.028 0.000 2.335 188 G HA2 0.016 3.980 3.960 0.008 0.000 0.285 188 G HA3 0.016 3.980 3.960 0.008 0.000 0.285 188 G C -1.746 173.257 174.900 0.171 0.000 1.448 188 G CA -0.210 44.937 45.100 0.079 0.000 1.070 188 G HN -0.030 nan 8.290 nan 0.000 0.564 189 P HA -0.034 nan 4.420 nan 0.000 0.202 189 P C 1.166 178.540 177.300 0.123 0.000 1.171 189 P CA 1.165 64.330 63.100 0.108 0.000 0.925 189 P CB 0.019 31.748 31.700 0.049 0.000 0.760 190 E N 0.269 120.497 120.200 0.046 0.000 2.357 190 E HA 0.133 4.488 4.350 0.008 0.000 0.194 190 E C 0.849 177.425 176.600 -0.040 0.000 1.177 190 E CA -0.385 56.019 56.400 0.007 0.000 0.998 190 E CB -0.843 28.833 29.700 -0.041 0.000 1.106 190 E HN 0.218 nan 8.360 nan 0.000 0.470 191 G N 0.104 108.932 108.800 0.047 0.000 2.464 191 G HA2 -0.170 3.795 3.960 0.008 0.000 0.231 191 G HA3 -0.170 3.795 3.960 0.008 0.000 0.231 191 G C 0.084 174.944 174.900 -0.067 0.000 1.267 191 G CA -0.170 44.892 45.100 -0.064 0.000 0.863 191 G HN 0.213 nan 8.290 nan 0.000 0.559 192 Y N 1.439 121.713 120.300 -0.043 0.000 2.220 192 Y HA -0.048 4.507 4.550 0.008 0.000 0.291 192 Y C 2.628 178.534 175.900 0.010 0.000 1.129 192 Y CA 1.048 59.183 58.100 0.057 0.000 1.161 192 Y CB -0.423 38.055 38.460 0.030 0.000 0.997 192 Y HN 0.468 nan 8.280 nan 0.000 0.522 193 L N -0.809 120.366 121.223 -0.079 0.000 2.089 193 L HA -0.257 4.088 4.340 0.008 0.000 0.213 193 L C 1.772 178.691 176.870 0.081 0.000 1.079 193 L CA 1.846 56.583 54.840 -0.172 0.000 0.758 193 L CB -0.740 40.941 42.059 -0.630 0.000 0.891 193 L HN 0.330 nan 8.230 nan 0.000 0.433 194 W N -0.268 121.097 121.300 0.109 0.000 2.418 194 W HA -0.130 4.535 4.660 0.009 0.000 0.319 194 W C 2.548 179.062 176.519 -0.008 0.000 1.183 194 W CA 0.357 57.724 57.345 0.035 0.000 1.327 194 W CB -0.409 29.046 29.460 -0.009 0.000 1.163 194 W HN -0.115 nan 8.180 nan 0.000 0.479 195 K N -0.153 120.373 120.400 0.210 0.000 2.207 195 K HA -0.276 4.049 4.320 0.008 0.000 0.208 195 K C 1.749 178.213 176.600 -0.226 0.000 1.046 195 K CA 2.053 58.264 56.287 -0.126 0.000 0.929 195 K CB -0.549 31.901 32.500 -0.083 0.000 0.720 195 K HN 0.146 nan 8.250 nan 0.000 0.463 196 F N 0.729 120.689 119.950 0.016 0.000 2.147 196 F HA -0.107 4.425 4.527 0.009 0.000 0.291 196 F C 1.815 177.640 175.800 0.041 0.000 1.093 196 F CA 0.705 58.746 58.000 0.068 0.000 1.263 196 F CB -0.332 38.752 39.000 0.139 0.000 1.036 196 F HN -0.165 nan 8.300 nan 0.000 0.481 197 L N 1.608 122.864 121.223 0.056 0.000 2.013 197 L HA -0.287 4.058 4.340 0.008 0.000 0.212 197 L C 2.428 179.215 176.870 -0.137 0.000 1.073 197 L CA 2.004 56.830 54.840 -0.023 0.000 0.753 197 L CB -1.783 40.447 42.059 0.286 0.000 0.890 197 L HN 0.422 nan 8.230 nan 0.000 0.432 198 N N -1.043 117.611 118.700 -0.078 0.000 2.084 198 N HA -0.203 4.542 4.740 0.008 0.000 0.190 198 N C 1.972 177.365 175.510 -0.194 0.000 1.030 198 N CA 1.653 54.631 53.050 -0.121 0.000 0.849 198 N CB 0.007 38.433 38.487 -0.102 0.000 1.012 198 N HN 0.295 nan 8.380 nan 0.000 0.423 199 S N 0.248 115.783 115.700 -0.276 0.000 2.419 199 S HA -0.022 4.453 4.470 0.008 0.000 0.235 199 S C 2.052 176.490 174.600 -0.269 0.000 1.019 199 S CA 0.483 58.521 58.200 -0.270 0.000 0.982 199 S CB -0.189 62.841 63.200 -0.283 0.000 0.789 199 S HN 0.375 nan 8.310 nan 0.000 0.490 200 L N 0.395 121.389 121.223 -0.381 0.000 2.044 200 L HA 0.013 4.358 4.340 0.008 0.000 0.205 200 L C 2.244 179.011 176.870 -0.172 0.000 1.075 200 L CA 1.177 55.828 54.840 -0.316 0.000 0.747 200 L CB -0.345 41.481 42.059 -0.389 0.000 0.903 200 L HN 0.373 nan 8.230 nan 0.000 0.435 201 I N -0.602 119.878 120.570 -0.150 0.000 2.127 201 I HA -0.351 3.824 4.170 0.008 0.000 0.241 201 I C 2.483 178.549 176.117 -0.086 0.000 1.075 201 I CA 1.153 62.394 61.300 -0.099 0.000 1.334 201 I CB -0.234 37.713 38.000 -0.089 0.000 1.040 201 I HN 0.314 nan 8.210 nan 0.000 0.405 202 Q N 0.841 120.583 119.800 -0.096 0.000 2.248 202 Q HA -0.161 4.184 4.340 0.008 0.000 0.208 202 Q C 1.421 177.385 176.000 -0.060 0.000 0.984 202 Q CA 1.636 57.394 55.803 -0.075 0.000 0.875 202 Q CB -0.294 28.395 28.738 -0.082 0.000 0.910 202 Q HN 0.648 nan 8.270 nan 0.000 0.433 203 G N -1.269 107.489 108.800 -0.070 0.000 2.131 203 G HA2 -0.205 3.760 3.960 0.008 0.000 0.223 203 G HA3 -0.205 3.760 3.960 0.008 0.000 0.223 203 G C 0.078 174.956 174.900 -0.037 0.000 0.990 203 G CA 0.267 45.337 45.100 -0.049 0.000 0.671 203 G HN 0.797 nan 8.290 nan 0.000 0.521 204 V N -2.864 117.023 119.914 -0.045 0.000 2.666 204 V HA 0.571 4.696 4.120 0.008 0.000 0.306 204 V C -1.775 174.313 176.094 -0.009 0.000 1.156 204 V CA -1.966 60.324 62.300 -0.016 0.000 1.274 204 V CB 0.754 32.576 31.823 -0.002 0.000 1.536 204 V HN 0.025 nan 8.190 nan 0.000 0.640 205 P HA -0.145 nan 4.420 nan 0.000 0.240 205 P C -0.146 177.211 177.300 0.096 0.000 1.079 205 P CA 1.142 64.229 63.100 -0.022 0.000 0.839 205 P CB -0.164 31.549 31.700 0.021 0.000 0.750 206 N N 3.690 122.486 118.700 0.161 0.000 2.462 206 N HA 0.118 4.863 4.740 0.008 0.000 0.242 206 N C 0.881 176.641 175.510 0.417 0.000 1.010 206 N CA -0.246 52.991 53.050 0.311 0.000 0.939 206 N CB 0.334 39.124 38.487 0.505 0.000 1.127 206 N HN 0.305 nan 8.380 nan 0.000 0.509 207 I N 2.586 123.316 120.570 0.267 0.000 3.083 207 I HA -0.100 4.074 4.170 0.008 0.000 0.273 207 I C 1.266 177.448 176.117 0.108 0.000 1.297 207 I CA 0.921 62.337 61.300 0.194 0.000 1.452 207 I CB 0.300 38.362 38.000 0.104 0.000 1.078 207 I HN 0.576 nan 8.210 nan 0.000 0.484 208 E N -0.718 119.545 120.200 0.106 0.000 2.478 208 E HA -0.115 4.240 4.350 0.008 0.000 0.194 208 E C 1.193 177.726 176.600 -0.112 0.000 1.045 208 E CA 0.409 56.782 56.400 -0.045 0.000 0.868 208 E CB 0.254 29.887 29.700 -0.111 0.000 0.885 208 E HN 0.571 nan 8.360 nan 0.000 0.505 209 Y N -0.446 119.952 120.300 0.164 0.000 2.476 209 Y HA 0.091 4.646 4.550 0.008 0.000 0.283 209 Y C 1.960 177.899 175.900 0.066 0.000 1.109 209 Y CA 0.413 58.661 58.100 0.247 0.000 1.246 209 Y CB 0.421 39.116 38.460 0.393 0.000 1.068 209 Y HN 0.077 nan 8.280 nan 0.000 0.552 210 I N -1.041 119.556 120.570 0.045 0.000 3.265 210 I HA 0.050 4.225 4.170 0.008 0.000 0.282 210 I C 2.169 178.114 176.117 -0.286 0.000 1.207 210 I CA 0.805 61.905 61.300 -0.333 0.000 1.449 210 I CB -0.180 37.220 38.000 -1.000 0.000 1.121 210 I HN 0.118 nan 8.210 nan 0.000 0.442 211 A N 3.488 126.184 122.820 -0.208 0.000 1.862 211 A HA -0.206 4.119 4.320 0.008 0.000 0.217 211 A C 0.116 177.564 177.584 -0.227 0.000 1.251 211 A CA 2.588 54.513 52.037 -0.187 0.000 0.673 211 A CB -2.537 16.378 19.000 -0.142 0.000 0.843 211 A HN 0.428 nan 8.150 nan 0.000 0.458 212 P HA -0.211 nan 4.420 nan 0.000 0.218 212 P C 1.582 178.722 177.300 -0.266 0.000 1.150 212 P CA 1.714 64.622 63.100 -0.319 0.000 0.841 212 P CB -0.251 31.128 31.700 -0.534 0.000 0.784 213 I N -0.821 119.579 120.570 -0.283 0.000 2.252 213 I HA -0.198 3.977 4.170 0.008 0.000 0.245 213 I C 2.604 178.622 176.117 -0.166 0.000 1.102 213 I CA 1.119 62.293 61.300 -0.210 0.000 1.385 213 I CB -0.332 37.538 38.000 -0.215 0.000 1.064 213 I HN -0.148 nan 8.210 nan 0.000 0.414 214 I N 0.281 120.750 120.570 -0.170 0.000 2.133 214 I HA -0.195 3.980 4.170 0.008 0.000 0.238 214 I C 2.749 178.809 176.117 -0.095 0.000 1.074 214 I CA 1.498 62.723 61.300 -0.126 0.000 1.342 214 I CB -1.400 36.526 38.000 -0.123 0.000 1.053 214 I HN 0.231 nan 8.210 nan 0.000 0.404 215 G N 0.994 109.731 108.800 -0.105 0.000 2.606 215 G HA2 -0.330 3.635 3.960 0.008 0.000 0.221 215 G HA3 -0.330 3.635 3.960 0.008 0.000 0.221 215 G C 1.629 176.487 174.900 -0.069 0.000 1.152 215 G CA 2.028 47.077 45.100 -0.085 0.000 0.765 215 G HN 0.371 nan 8.290 nan 0.000 0.595 216 T N 1.088 115.595 114.554 -0.077 0.000 2.777 216 T HA 0.014 4.369 4.350 0.008 0.000 0.266 216 T C 2.403 177.111 174.700 0.013 0.000 1.040 216 T CA 1.033 63.107 62.100 -0.042 0.000 1.141 216 T CB -0.116 68.718 68.868 -0.056 0.000 0.868 216 T HN 0.324 nan 8.240 nan 0.000 0.444 217 I N 0.839 121.403 120.570 -0.009 0.000 2.113 217 I HA -0.153 4.021 4.170 0.008 0.000 0.238 217 I C 2.306 178.476 176.117 0.089 0.000 1.070 217 I CA 1.389 62.714 61.300 0.042 0.000 1.332 217 I CB -0.560 37.437 38.000 -0.006 0.000 1.044 217 I HN 0.184 nan 8.210 nan 0.000 0.402 218 I N 0.258 120.842 120.570 0.024 0.000 2.087 218 I HA -0.344 3.830 4.170 0.008 0.000 0.240 218 I C 2.642 178.763 176.117 0.006 0.000 1.054 218 I CA 1.576 62.881 61.300 0.009 0.000 1.311 218 I CB -0.625 37.363 38.000 -0.021 0.000 1.024 218 I HN 0.051 nan 8.210 nan 0.000 0.402 219 V N 0.773 120.683 119.914 -0.007 0.000 2.214 219 V HA -0.361 3.764 4.120 0.008 0.000 0.247 219 V C 2.284 178.370 176.094 -0.014 0.000 1.051 219 V CA 2.496 64.776 62.300 -0.034 0.000 1.003 219 V CB -0.696 31.099 31.823 -0.048 0.000 0.635 219 V HN 0.419 nan 8.190 nan 0.000 0.447 220 F N 0.223 120.135 119.950 -0.063 0.000 2.048 220 F HA -0.325 4.207 4.527 0.009 0.000 0.296 220 F C 2.092 177.873 175.800 -0.032 0.000 1.109 220 F CA 2.335 60.306 58.000 -0.048 0.000 1.214 220 F CB -0.584 38.393 39.000 -0.039 0.000 0.963 220 F HN 0.075 nan 8.300 nan 0.000 0.491 221 L N -0.414 120.798 121.223 -0.018 0.000 1.990 221 L HA -0.314 4.031 4.340 0.008 0.000 0.213 221 L C 2.713 179.510 176.870 -0.121 0.000 1.072 221 L CA 2.092 56.887 54.840 -0.075 0.000 0.755 221 L CB -0.804 41.296 42.059 0.068 0.000 0.889 221 L HN 0.428 nan 8.230 nan 0.000 0.432 222 M N -0.066 119.484 119.600 -0.083 0.000 2.126 222 M HA -0.216 4.269 4.480 0.008 0.000 0.259 222 M C 2.334 178.575 176.300 -0.100 0.000 1.073 222 M CA 2.171 57.424 55.300 -0.078 0.000 1.103 222 M CB -0.214 32.323 32.600 -0.104 0.000 1.284 222 M HN 0.021 nan 8.290 nan 0.000 0.420 223 V N 0.371 120.188 119.914 -0.161 0.000 2.363 223 V HA -0.316 3.809 4.120 0.008 0.000 0.254 223 V C 2.413 178.392 176.094 -0.192 0.000 1.074 223 V CA 2.025 64.219 62.300 -0.177 0.000 1.069 223 V CB -1.191 30.516 31.823 -0.193 0.000 0.659 223 V HN 0.523 nan 8.190 nan 0.000 0.455 224 V N -1.382 118.334 119.914 -0.330 0.000 2.270 224 V HA -0.290 3.834 4.120 0.008 0.000 0.245 224 V C 2.105 178.118 176.094 -0.135 0.000 1.043 224 V CA 2.411 64.504 62.300 -0.345 0.000 1.014 224 V CB -0.690 30.788 31.823 -0.575 0.000 0.645 224 V HN 0.625 nan 8.190 nan 0.000 0.447 225 Y N 1.127 121.313 120.300 -0.190 0.000 2.030 225 Y HA -0.418 4.136 4.550 0.007 0.000 0.272 225 Y C 2.452 178.324 175.900 -0.046 0.000 1.185 225 Y CA 2.370 60.410 58.100 -0.099 0.000 1.120 225 Y CB -0.450 37.973 38.460 -0.062 0.000 0.955 225 Y HN 0.217 nan 8.280 nan 0.000 0.495 226 A N -0.017 123.007 122.820 0.341 0.000 1.917 226 A HA -0.268 4.056 4.320 0.008 0.000 0.219 226 A C 2.079 179.770 177.584 0.178 0.000 1.182 226 A CA 1.968 54.188 52.037 0.305 0.000 0.633 226 A CB -0.791 18.359 19.000 0.249 0.000 0.819 226 A HN 0.591 nan 8.150 nan 0.000 0.448 227 E N -0.570 119.657 120.200 0.045 0.000 2.472 227 E HA -0.097 4.257 4.350 0.008 0.000 0.200 227 E C 1.627 178.206 176.600 -0.036 0.000 1.046 227 E CA 0.694 57.086 56.400 -0.014 0.000 0.871 227 E CB -0.378 29.261 29.700 -0.103 0.000 0.806 227 E HN 0.665 nan 8.360 nan 0.000 0.533 228 C N -0.204 119.074 119.300 -0.038 0.000 2.504 228 C HA 0.205 4.670 4.460 0.008 0.000 0.279 228 C C 1.311 176.311 174.990 0.017 0.000 1.358 228 C CA -0.428 58.543 59.018 -0.079 0.000 1.747 228 C CB -0.580 27.047 27.740 -0.189 0.000 2.037 228 C HN 0.310 nan 8.230 nan 0.000 0.503 229 M N 1.514 121.173 119.600 0.098 0.000 2.240 229 M HA 0.039 4.524 4.480 0.008 0.000 0.346 229 M C 0.249 176.665 176.300 0.193 0.000 1.236 229 M CA 1.605 57.000 55.300 0.158 0.000 0.986 229 M CB 0.073 32.832 32.600 0.265 0.000 1.786 229 M HN 0.354 nan 8.290 nan 0.000 0.457 230 R N 1.278 121.859 120.500 0.135 0.000 2.774 230 R HA 0.679 5.023 4.340 0.008 0.000 0.272 230 R C -1.643 174.689 176.300 0.053 0.000 1.000 230 R CA -0.983 55.200 56.100 0.137 0.000 0.906 230 R CB 2.232 32.602 30.300 0.118 0.000 1.227 230 R HN 0.432 nan 8.270 nan 0.000 0.468 231 V N 2.248 122.190 119.914 0.046 0.000 2.294 231 V HA 0.188 4.313 4.120 0.008 0.000 0.272 231 V C -0.235 175.855 176.094 -0.007 0.000 1.027 231 V CA -0.495 61.775 62.300 -0.049 0.000 0.823 231 V CB 1.087 32.842 31.823 -0.114 0.000 1.030 231 V HN 0.644 nan 8.190 nan 0.000 0.457 232 E N 4.812 125.008 120.200 -0.008 0.000 2.259 232 E HA 0.305 4.660 4.350 0.008 0.000 0.281 232 E C -0.739 175.856 176.600 -0.007 0.000 1.037 232 E CA -0.405 56.012 56.400 0.027 0.000 0.854 232 E CB 1.134 30.849 29.700 0.025 0.000 1.051 232 E HN 0.364 nan 8.360 nan 0.000 0.409 233 I N 6.117 126.699 120.570 0.020 0.000 2.388 233 I HA 0.236 4.411 4.170 0.008 0.000 0.281 233 I C -2.323 173.810 176.117 0.027 0.000 1.046 233 I CA -3.325 57.963 61.300 -0.020 0.000 1.187 233 I CB 0.447 38.387 38.000 -0.101 0.000 1.351 233 I HN 0.175 nan 8.210 nan 0.000 0.472 234 P HA 0.133 nan 4.420 nan 0.000 0.264 234 P C -0.419 176.895 177.300 0.022 0.000 1.183 234 P CA 0.327 63.441 63.100 0.024 0.000 0.763 234 P CB 0.647 32.351 31.700 0.006 0.000 0.807 235 L N 1.737 122.978 121.223 0.030 0.000 2.322 235 L HA 0.695 5.040 4.340 0.008 0.000 0.269 235 L C 0.419 177.270 176.870 -0.032 0.000 1.012 235 L CA -1.323 53.529 54.840 0.019 0.000 0.815 235 L CB 1.754 43.852 42.059 0.066 0.000 1.295 235 L HN 0.283 nan 8.230 nan 0.000 0.438 236 A N 0.526 123.303 122.820 -0.070 0.000 2.328 236 A HA 0.299 4.624 4.320 0.008 0.000 0.284 236 A C 0.100 177.578 177.584 -0.176 0.000 1.160 236 A CA -0.515 51.388 52.037 -0.223 0.000 0.818 236 A CB -0.160 18.715 19.000 -0.209 0.000 1.087 236 A HN 0.826 nan 8.150 nan 0.000 0.504 237 H N 1.052 120.145 119.070 0.038 0.000 3.193 237 H HA 0.000 4.563 4.556 0.011 0.000 0.306 237 H C 0.734 176.082 175.328 0.034 0.000 0.960 237 H CA 0.353 56.420 56.048 0.031 0.000 1.375 237 H CB 0.253 30.028 29.762 0.022 0.000 1.321 237 H HN 0.626 nan 8.280 nan 0.000 0.578 238 G N 3.223 112.126 108.800 0.171 0.000 2.916 238 G HA2 0.165 4.130 3.960 0.008 0.000 0.280 238 G HA3 0.165 4.130 3.960 0.008 0.000 0.280 238 G C 0.708 175.675 174.900 0.111 0.000 0.758 238 G CA -0.292 44.877 45.100 0.116 0.000 1.993 238 G HN 0.879 nan 8.290 nan 0.000 0.564 239 R N -0.394 120.199 120.500 0.155 0.000 3.621 239 R HA -0.228 4.117 4.340 0.008 0.000 0.410 239 R C 1.321 177.619 176.300 -0.004 0.000 0.541 239 R CA 1.576 57.728 56.100 0.086 0.000 1.518 239 R CB -1.869 28.458 30.300 0.044 0.000 2.022 239 R HN 0.535 nan 8.270 nan 0.000 0.356 240 I N 1.333 121.897 120.570 -0.010 0.000 2.425 240 I HA -0.008 4.167 4.170 0.008 0.000 0.171 240 I C 0.483 176.348 176.117 -0.420 0.000 1.405 240 I CA 0.568 61.804 61.300 -0.107 0.000 0.589 240 I CB 0.033 38.023 38.000 -0.017 0.000 1.869 240 I HN 0.062 nan 8.210 nan 0.000 1.105 241 K N -0.476 119.709 120.400 -0.359 0.000 2.546 241 K HA 0.582 4.906 4.320 0.008 0.000 0.264 241 K C -0.753 175.786 176.600 -0.101 0.000 0.937 241 K CA -0.370 55.612 56.287 -0.509 0.000 0.833 241 K CB 2.187 34.506 32.500 -0.302 0.000 1.378 241 K HN 0.943 nan 8.250 nan 0.000 0.432 242 G N 0.590 109.440 108.800 0.083 0.000 2.603 242 G HA2 0.180 4.145 3.960 0.008 0.000 0.686 242 G HA3 0.180 4.145 3.960 0.008 0.000 0.686 242 G C -0.831 174.165 174.900 0.159 0.000 1.286 242 G CA -0.643 44.522 45.100 0.108 0.000 0.871 242 G HN 0.781 nan 8.290 nan 0.000 0.568 243 A N -0.731 122.136 122.820 0.078 0.000 2.540 243 A HA 0.671 4.996 4.320 0.008 0.000 0.239 243 A C 1.063 178.682 177.584 0.058 0.000 1.061 243 A CA 1.376 53.445 52.037 0.053 0.000 0.758 243 A CB 0.480 19.497 19.000 0.027 0.000 0.991 243 A HN 2.062 nan 8.150 nan 0.000 0.502 244 V N 2.238 122.181 119.914 0.048 0.000 6.054 244 V HA 0.473 4.598 4.120 0.008 0.000 0.082 244 V C 1.618 177.735 176.094 0.038 0.000 0.991 244 V CA 0.079 62.409 62.300 0.049 0.000 1.253 244 V CB -0.812 31.054 31.823 0.072 0.000 2.395 244 V HN 1.254 nan 8.190 nan 0.000 0.360 245 G N 0.009 108.834 108.800 0.043 0.000 2.939 245 G HA2 0.200 4.165 3.960 0.008 0.000 0.257 245 G HA3 0.200 4.165 3.960 0.008 0.000 0.257 245 G C 0.053 174.986 174.900 0.055 0.000 1.259 245 G CA 1.211 46.343 45.100 0.053 0.000 0.928 245 G HN 0.650 nan 8.290 nan 0.000 0.615 246 K N -1.461 118.987 120.400 0.080 0.000 3.506 246 K HA 0.071 4.396 4.320 0.008 0.000 0.154 246 K C -0.647 176.034 176.600 0.134 0.000 0.966 246 K CA -0.618 55.717 56.287 0.079 0.000 0.896 246 K CB -0.742 31.786 32.500 0.046 0.000 0.679 246 K HN 0.443 nan 8.250 nan 0.000 0.422 247 Y N 3.044 123.349 120.300 0.008 0.000 2.916 247 Y HA 0.017 4.574 4.550 0.012 0.000 0.344 247 Y C -2.360 173.550 175.900 0.016 0.000 1.282 247 Y CA -0.795 57.314 58.100 0.015 0.000 1.604 247 Y CB 0.400 38.869 38.460 0.016 0.000 1.207 247 Y HN 0.202 nan 8.280 nan 0.000 0.561 248 P HA 0.434 nan 4.420 nan 0.000 0.292 248 P C -1.204 176.337 177.300 0.402 0.000 1.300 248 P CA -0.571 62.705 63.100 0.293 0.000 0.900 248 P CB 2.183 33.970 31.700 0.145 0.000 1.139 249 I N -1.630 119.099 120.570 0.266 0.000 2.498 249 I HA 0.465 4.640 4.170 0.008 0.000 0.290 249 I C 0.026 176.288 176.117 0.242 0.000 1.032 249 I CA -1.306 60.153 61.300 0.264 0.000 1.073 249 I CB 2.294 40.391 38.000 0.162 0.000 1.251 249 I HN 0.056 nan 8.210 nan 0.000 0.426 250 K N 4.443 125.000 120.400 0.262 0.000 1.985 250 K HA -0.012 4.313 4.320 0.008 0.000 0.234 250 K C 0.550 177.309 176.600 0.265 0.000 1.140 250 K CA -0.036 56.416 56.287 0.276 0.000 1.141 250 K CB -0.140 32.579 32.500 0.365 0.000 1.165 250 K HN 0.633 nan 8.250 nan 0.000 0.301 251 F N 3.191 123.209 119.950 0.113 0.000 2.287 251 F HA -0.233 4.303 4.527 0.014 0.000 0.301 251 F C 1.338 177.217 175.800 0.131 0.000 1.069 251 F CA 1.507 59.558 58.000 0.085 0.000 1.372 251 F CB -0.043 38.976 39.000 0.031 0.000 1.056 251 F HN 0.192 nan 8.300 nan 0.000 0.523 252 V N -1.781 118.054 119.914 -0.132 0.000 2.521 252 V HA -0.058 4.067 4.120 0.008 0.000 0.239 252 V C 2.091 178.189 176.094 0.006 0.000 1.053 252 V CA 0.984 63.177 62.300 -0.179 0.000 1.073 252 V CB -1.915 29.881 31.823 -0.045 0.000 0.746 252 V HN 0.251 nan 8.190 nan 0.000 0.476 253 Y N 2.692 122.989 120.300 -0.006 0.000 2.736 253 Y HA -0.033 4.522 4.550 0.008 0.000 0.298 253 Y C 2.146 178.081 175.900 0.058 0.000 1.156 253 Y CA 0.678 58.795 58.100 0.030 0.000 1.384 253 Y CB -0.662 37.845 38.460 0.078 0.000 0.976 253 Y HN 0.229 nan 8.280 nan 0.000 0.556 254 V N -0.837 119.038 119.914 -0.065 0.000 2.244 254 V HA -0.135 3.990 4.120 0.008 0.000 0.244 254 V C 1.576 177.624 176.094 -0.076 0.000 1.042 254 V CA 2.119 64.373 62.300 -0.077 0.000 1.006 254 V CB -1.088 30.774 31.823 0.066 0.000 0.641 254 V HN 0.280 nan 8.190 nan 0.000 0.446 255 S N 1.809 117.473 115.700 -0.060 0.000 3.122 255 S HA 0.156 4.631 4.470 0.008 0.000 0.249 255 S C 1.070 175.579 174.600 -0.152 0.000 1.334 255 S CA 0.072 58.209 58.200 -0.104 0.000 1.251 255 S CB -1.213 61.949 63.200 -0.064 0.000 1.034 255 S HN 0.711 nan 8.310 nan 0.000 0.478 256 N N 2.042 120.649 118.700 -0.155 0.000 2.202 256 N HA 0.035 4.780 4.740 0.008 0.000 0.191 256 N C 1.644 177.032 175.510 -0.203 0.000 1.054 256 N CA 0.852 53.855 53.050 -0.077 0.000 0.877 256 N CB -0.249 38.325 38.487 0.146 0.000 1.057 256 N HN 0.329 nan 8.380 nan 0.000 0.456 257 I N 2.298 122.704 120.570 -0.275 0.000 2.229 257 I HA -0.204 3.970 4.170 0.008 0.000 0.250 257 I C -1.089 174.700 176.117 -0.546 0.000 1.096 257 I CA 1.409 62.461 61.300 -0.413 0.000 1.358 257 I CB -0.958 36.685 38.000 -0.595 0.000 1.047 257 I HN 0.319 nan 8.210 nan 0.000 0.422 258 P HA -0.185 nan 4.420 nan 0.000 0.212 258 P C 2.153 179.243 177.300 -0.349 0.000 1.178 258 P CA 1.387 64.207 63.100 -0.467 0.000 0.915 258 P CB -0.055 31.437 31.700 -0.347 0.000 0.788 259 V N -0.454 119.296 119.914 -0.275 0.000 2.490 259 V HA -0.214 3.911 4.120 0.008 0.000 0.250 259 V C 2.152 178.077 176.094 -0.281 0.000 1.061 259 V CA 1.487 63.635 62.300 -0.253 0.000 1.064 259 V CB -1.096 30.604 31.823 -0.204 0.000 0.670 259 V HN 0.034 nan 8.190 nan 0.000 0.461 260 I N -0.737 119.673 120.570 -0.268 0.000 2.361 260 I HA -0.265 3.910 4.170 0.008 0.000 0.251 260 I C 2.114 178.050 176.117 -0.301 0.000 1.133 260 I CA 1.537 62.695 61.300 -0.237 0.000 1.413 260 I CB -0.204 37.679 38.000 -0.195 0.000 1.073 260 I HN 0.314 nan 8.210 nan 0.000 0.424 261 L N 0.023 120.979 121.223 -0.444 0.000 2.162 261 L HA -0.017 4.328 4.340 0.008 0.000 0.205 261 L C 2.818 179.201 176.870 -0.812 0.000 1.086 261 L CA 0.825 55.260 54.840 -0.674 0.000 0.778 261 L CB -0.596 40.885 42.059 -0.962 0.000 0.928 261 L HN 0.147 nan 8.230 nan 0.000 0.446 262 A N 0.528 122.938 122.820 -0.684 0.000 1.845 262 A HA -0.211 4.114 4.320 0.008 0.000 0.215 262 A C 2.541 179.961 177.584 -0.274 0.000 1.195 262 A CA 1.943 53.738 52.037 -0.404 0.000 0.616 262 A CB -0.932 17.909 19.000 -0.265 0.000 0.832 262 A HN 0.358 nan 8.150 nan 0.000 0.443 263 A N -0.292 122.328 122.820 -0.333 0.000 1.908 263 A HA 0.098 4.423 4.320 0.008 0.000 0.218 263 A C 2.478 180.018 177.584 -0.075 0.000 1.181 263 A CA 2.335 54.204 52.037 -0.279 0.000 0.627 263 A CB -1.022 17.859 19.000 -0.199 0.000 0.818 263 A HN 1.173 nan 8.150 nan 0.000 0.445 264 A N -0.658 122.095 122.820 -0.111 0.000 2.015 264 A HA 0.025 4.350 4.320 0.008 0.000 0.219 264 A C 2.107 179.739 177.584 0.080 0.000 1.163 264 A CA 1.341 53.354 52.037 -0.040 0.000 0.646 264 A CB -0.438 18.486 19.000 -0.126 0.000 0.806 264 A HN 0.480 nan 8.150 nan 0.000 0.448 265 L N -1.115 120.149 121.223 0.068 0.000 1.976 265 L HA -0.146 4.199 4.340 0.008 0.000 0.209 265 L C 2.334 179.382 176.870 0.296 0.000 1.071 265 L CA 2.233 57.179 54.840 0.175 0.000 0.746 265 L CB -1.129 41.064 42.059 0.224 0.000 0.890 265 L HN 0.418 nan 8.230 nan 0.000 0.432 266 F N 0.639 120.617 119.950 0.045 0.000 2.184 266 F HA -0.240 4.291 4.527 0.008 0.000 0.301 266 F C 2.691 178.568 175.800 0.128 0.000 1.076 266 F CA 1.155 59.202 58.000 0.078 0.000 1.295 266 F CB -1.389 37.667 39.000 0.093 0.000 1.026 266 F HN 0.200 nan 8.300 nan 0.000 0.494 267 A N 0.044 123.104 122.820 0.401 0.000 1.902 267 A HA -0.196 4.129 4.320 0.008 0.000 0.217 267 A C 2.060 180.004 177.584 0.599 0.000 1.181 267 A CA 1.859 54.203 52.037 0.511 0.000 0.623 267 A CB -0.705 18.551 19.000 0.425 0.000 0.818 267 A HN 0.354 nan 8.150 nan 0.000 0.443 268 N N -0.501 118.480 118.700 0.469 0.000 2.461 268 N HA 0.102 4.846 4.740 0.008 0.000 0.188 268 N C 1.329 177.037 175.510 0.331 0.000 1.134 268 N CA 0.566 53.894 53.050 0.463 0.000 0.878 268 N CB -0.031 38.636 38.487 0.300 0.000 0.972 268 N HN 0.590 nan 8.380 nan 0.000 0.456 269 I N 0.486 121.189 120.570 0.222 0.000 2.499 269 I HA -0.114 4.061 4.170 0.008 0.000 0.243 269 I C 1.985 178.196 176.117 0.156 0.000 1.085 269 I CA 0.422 61.809 61.300 0.146 0.000 1.422 269 I CB -0.084 37.919 38.000 0.004 0.000 1.165 269 I HN -0.095 nan 8.210 nan 0.000 0.440 270 Q N 0.558 120.381 119.800 0.038 0.000 2.181 270 Q HA -0.206 4.139 4.340 0.008 0.000 0.205 270 Q C 2.134 178.098 176.000 -0.059 0.000 0.980 270 Q CA 1.529 57.261 55.803 -0.119 0.000 0.862 270 Q CB -0.513 27.791 28.738 -0.722 0.000 0.905 270 Q HN 0.385 nan 8.270 nan 0.000 0.429 271 L N -1.197 120.094 121.223 0.113 0.000 2.049 271 L HA -0.036 4.309 4.340 0.008 0.000 0.203 271 L C 1.780 178.684 176.870 0.057 0.000 1.074 271 L CA 1.519 56.413 54.840 0.090 0.000 0.749 271 L CB -0.759 41.437 42.059 0.229 0.000 0.907 271 L HN 0.130 nan 8.230 nan 0.000 0.439 272 W N 0.168 121.477 121.300 0.015 0.000 2.421 272 W HA -0.009 4.657 4.660 0.009 0.000 0.270 272 W C 2.362 178.873 176.519 -0.014 0.000 1.233 272 W CA 1.586 58.942 57.345 0.018 0.000 1.226 272 W CB -0.762 28.736 29.460 0.063 0.000 1.121 272 W HN 0.313 nan 8.180 nan 0.000 0.579 273 G N -0.617 108.288 108.800 0.176 0.000 2.408 273 G HA2 -0.163 3.802 3.960 0.008 0.000 0.213 273 G HA3 -0.163 3.802 3.960 0.008 0.000 0.213 273 G C 1.424 176.156 174.900 -0.281 0.000 1.177 273 G CA 0.673 45.868 45.100 0.158 0.000 0.802 273 G HN 0.128 nan 8.290 nan 0.000 0.533 274 L N 1.419 122.055 121.223 -0.979 0.000 2.017 274 L HA 0.021 4.366 4.340 0.008 0.000 0.208 274 L C 2.983 179.594 176.870 -0.433 0.000 1.073 274 L CA 2.428 56.462 54.840 -1.344 0.000 0.745 274 L CB -1.215 40.132 42.059 -1.187 0.000 0.894 274 L HN 0.289 nan 8.230 nan 0.000 0.432 275 A N 0.418 123.046 122.820 -0.319 0.000 1.849 275 A HA -0.210 4.115 4.320 0.008 0.000 0.217 275 A C 1.822 179.313 177.584 -0.156 0.000 1.202 275 A CA 1.487 53.390 52.037 -0.224 0.000 0.629 275 A CB -1.033 17.785 19.000 -0.303 0.000 0.834 275 A HN 0.473 nan 8.150 nan 0.000 0.447 276 L N -0.582 120.569 121.223 -0.121 0.000 2.803 276 L HA 0.115 4.460 4.340 0.008 0.000 0.241 276 L C 0.806 177.706 176.870 0.050 0.000 1.404 276 L CA 0.115 54.932 54.840 -0.039 0.000 1.211 276 L CB -0.530 41.541 42.059 0.020 0.000 1.585 276 L HN 0.732 nan 8.230 nan 0.000 0.430 277 Y N 0.921 121.144 120.300 -0.128 0.000 3.280 277 Y HA 0.101 4.656 4.550 0.008 0.000 0.195 277 Y C 1.800 177.662 175.900 -0.063 0.000 0.916 277 Y CA -0.142 57.909 58.100 -0.082 0.000 1.655 277 Y CB 0.216 38.576 38.460 -0.167 0.000 1.472 277 Y HN 0.214 nan 8.280 nan 0.000 0.384 278 R N 1.940 122.326 120.500 -0.189 0.000 2.535 278 R HA 0.194 4.539 4.340 0.008 0.000 0.233 278 R C 0.130 176.340 176.300 -0.151 0.000 1.202 278 R CA 0.745 56.695 56.100 -0.250 0.000 1.205 278 R CB -0.475 29.800 30.300 -0.041 0.000 1.153 278 R HN 0.546 nan 8.270 nan 0.000 0.512 279 M N -0.300 119.214 119.600 -0.142 0.000 4.752 279 M HA 0.233 4.718 4.480 0.008 0.000 0.582 279 M C -0.763 175.487 176.300 -0.084 0.000 2.135 279 M CA -0.052 55.189 55.300 -0.098 0.000 0.515 279 M CB 1.104 33.652 32.600 -0.087 0.000 1.472 279 M HN 0.421 nan 8.290 nan 0.000 0.624 280 G N 0.959 109.700 108.800 -0.098 0.000 2.534 280 G HA2 0.231 4.196 3.960 0.008 0.000 0.142 280 G HA3 0.231 4.196 3.960 0.008 0.000 0.142 280 G C -1.792 173.075 174.900 -0.055 0.000 1.178 280 G CA -0.758 44.306 45.100 -0.060 0.000 1.037 280 G HN 0.132 nan 8.290 nan 0.000 0.474 281 I N 1.796 122.360 120.570 -0.010 0.000 2.498 281 I HA 0.467 4.642 4.170 0.008 0.000 0.301 281 I C -2.094 174.055 176.117 0.053 0.000 0.984 281 I CA -2.436 58.873 61.300 0.016 0.000 1.204 281 I CB 1.901 39.916 38.000 0.025 0.000 1.362 281 I HN 0.105 nan 8.210 nan 0.000 0.471 282 P HA 0.205 nan 4.420 nan 0.000 0.237 282 P C 0.929 178.227 177.300 -0.003 0.000 1.701 282 P CA 0.374 63.520 63.100 0.078 0.000 0.955 282 P CB -0.197 31.524 31.700 0.035 0.000 1.937 283 I N -0.655 119.942 120.570 0.044 0.000 2.127 283 I HA -0.279 3.896 4.170 0.008 0.000 0.241 283 I C 1.979 178.104 176.117 0.013 0.000 1.075 283 I CA 1.708 63.029 61.300 0.036 0.000 1.334 283 I CB -0.397 37.646 38.000 0.072 0.000 1.040 283 I HN 0.152 nan 8.210 nan 0.000 0.405 284 L N -0.520 120.731 121.223 0.046 0.000 2.145 284 L HA 0.260 4.605 4.340 0.008 0.000 0.201 284 L C 1.045 177.874 176.870 -0.068 0.000 1.075 284 L CA 0.578 55.434 54.840 0.027 0.000 0.773 284 L CB -0.550 41.575 42.059 0.112 0.000 0.936 284 L HN 0.371 nan 8.230 nan 0.000 0.451 285 G N -2.123 106.634 108.800 -0.070 0.000 2.489 285 G HA2 0.286 4.251 3.960 0.008 0.000 0.291 285 G HA3 0.286 4.251 3.960 0.008 0.000 0.291 285 G C -1.606 173.118 174.900 -0.292 0.000 1.487 285 G CA -0.722 44.199 45.100 -0.298 0.000 0.795 285 G HN 0.006 nan 8.290 nan 0.000 0.513 286 H N 1.553 120.527 119.070 -0.159 0.000 2.761 286 H HA 0.336 4.896 4.556 0.008 0.000 0.284 286 H C 0.125 175.218 175.328 -0.391 0.000 1.105 286 H CA -0.104 55.867 56.048 -0.128 0.000 1.352 286 H CB 0.662 30.396 29.762 -0.047 0.000 1.423 286 H HN 0.461 nan 8.280 nan 0.000 0.464 287 Y N 1.859 121.738 120.300 -0.702 0.000 2.433 287 Y HA -0.092 4.463 4.550 0.008 0.000 0.250 287 Y C 0.862 176.583 175.900 -0.298 0.000 1.027 287 Y CA 0.269 58.049 58.100 -0.534 0.000 1.040 287 Y CB -0.027 38.011 38.460 -0.704 0.000 1.033 287 Y HN 0.573 nan 8.280 nan 0.000 0.469 288 E N -1.200 118.960 120.200 -0.067 0.000 7.548 288 E HA -0.087 4.268 4.350 0.008 0.000 0.443 288 E C 0.456 177.084 176.600 0.046 0.000 0.387 288 E CA 0.399 56.834 56.400 0.060 0.000 0.714 288 E CB -1.299 28.438 29.700 0.062 0.000 0.961 288 E HN 0.881 nan 8.360 nan 0.000 0.264 289 G N 0.916 109.757 108.800 0.068 0.000 2.157 289 G HA2 -0.044 3.920 3.960 0.008 0.000 0.239 289 G HA3 -0.044 3.920 3.960 0.008 0.000 0.239 289 G C 0.896 175.844 174.900 0.080 0.000 0.982 289 G CA 0.768 45.905 45.100 0.061 0.000 0.650 289 G HN 1.839 nan 8.290 nan 0.000 0.527 290 G N 0.044 108.901 108.800 0.096 0.000 3.700 290 G HA2 -0.069 3.896 3.960 0.008 0.000 0.211 290 G HA3 -0.069 3.896 3.960 0.008 0.000 0.211 290 G C 0.778 175.754 174.900 0.126 0.000 1.777 290 G CA 0.908 46.081 45.100 0.121 0.000 1.460 290 G HN 1.592 nan 8.290 nan 0.000 0.615 291 R N 1.168 121.758 120.500 0.149 0.000 2.611 291 R HA 0.780 5.124 4.340 0.008 0.000 0.243 291 R C 0.427 176.775 176.300 0.079 0.000 1.260 291 R CA 0.128 56.333 56.100 0.175 0.000 1.095 291 R CB 0.218 30.595 30.300 0.130 0.000 1.259 291 R HN 1.269 nan 8.270 nan 0.000 0.575 292 A N 0.146 122.819 122.820 -0.245 0.000 2.301 292 A HA 0.468 4.793 4.320 0.008 0.000 0.312 292 A C 0.058 177.516 177.584 -0.209 0.000 1.182 292 A CA -0.900 50.731 52.037 -0.677 0.000 0.826 292 A CB 1.403 19.611 19.000 -1.320 0.000 1.134 292 A HN 0.465 nan 8.150 nan 0.000 0.501 293 V N 1.697 121.487 119.914 -0.207 0.000 3.070 293 V HA 0.308 4.433 4.120 0.008 0.000 0.345 293 V C -0.433 175.382 176.094 -0.465 0.000 1.403 293 V CA 0.555 62.755 62.300 -0.166 0.000 1.155 293 V CB -1.070 30.659 31.823 -0.157 0.000 1.140 293 V HN 1.002 nan 8.190 nan 0.000 0.505 294 D N -1.151 119.028 120.400 -0.368 0.000 2.951 294 D HA 0.484 5.129 4.640 0.008 0.000 0.262 294 D C -0.214 175.904 176.300 -0.303 0.000 1.110 294 D CA 0.939 54.697 54.000 -0.404 0.000 0.724 294 D CB 1.365 42.027 40.800 -0.230 0.000 1.516 294 D HN 0.528 nan 8.370 nan 0.000 0.447 295 G N 0.785 109.386 108.800 -0.331 0.000 2.685 295 G HA2 -0.186 3.779 3.960 0.008 0.000 0.387 295 G HA3 -0.186 3.779 3.960 0.008 0.000 0.387 295 G C 1.055 175.819 174.900 -0.228 0.000 1.324 295 G CA -0.283 44.649 45.100 -0.279 0.000 0.878 295 G HN 0.707 nan 8.290 nan 0.000 0.527 296 I N 0.914 121.403 120.570 -0.135 0.000 2.185 296 I HA -0.285 3.890 4.170 0.008 0.000 0.246 296 I C 3.283 179.361 176.117 -0.065 0.000 1.088 296 I CA 2.535 63.803 61.300 -0.053 0.000 1.347 296 I CB -0.749 37.228 38.000 -0.039 0.000 1.041 296 I HN 0.851 nan 8.210 nan 0.000 0.415 297 A N 0.408 123.149 122.820 -0.131 0.000 1.859 297 A HA -0.336 3.989 4.320 0.008 0.000 0.217 297 A C 2.271 179.746 177.584 -0.180 0.000 1.198 297 A CA 2.164 54.086 52.037 -0.192 0.000 0.629 297 A CB -1.352 17.396 19.000 -0.420 0.000 0.830 297 A HN 0.510 nan 8.150 nan 0.000 0.446 298 Y N -0.852 119.245 120.300 -0.339 0.000 2.053 298 Y HA -0.320 4.235 4.550 0.008 0.000 0.277 298 Y C 2.292 178.172 175.900 -0.033 0.000 1.159 298 Y CA 2.131 60.057 58.100 -0.291 0.000 1.125 298 Y CB -0.719 37.498 38.460 -0.406 0.000 0.969 298 Y HN 0.458 nan 8.280 nan 0.000 0.492 299 Y N -0.475 119.830 120.300 0.008 0.000 2.569 299 Y HA -0.121 4.435 4.550 0.009 0.000 0.293 299 Y C 0.757 176.743 175.900 0.144 0.000 1.144 299 Y CA 0.032 58.188 58.100 0.093 0.000 1.321 299 Y CB 0.052 38.587 38.460 0.126 0.000 0.982 299 Y HN 0.102 nan 8.280 nan 0.000 0.558 300 L N 0.772 122.115 121.223 0.199 0.000 3.096 300 L HA 0.221 4.566 4.340 0.008 0.000 0.272 300 L C -0.253 176.740 176.870 0.205 0.000 1.311 300 L CA -0.224 54.730 54.840 0.190 0.000 0.943 300 L CB 0.046 42.009 42.059 -0.160 0.000 1.348 300 L HN -0.045 nan 8.230 nan 0.000 0.562 301 S N -1.730 114.045 115.700 0.124 0.000 2.659 301 S HA 0.445 4.920 4.470 0.008 0.000 0.312 301 S C 0.075 174.500 174.600 -0.291 0.000 1.114 301 S CA -0.597 57.562 58.200 -0.068 0.000 1.063 301 S CB 1.462 64.540 63.200 -0.203 0.000 0.996 301 S HN 0.177 nan 8.310 nan 0.000 0.478 302 T N 5.085 119.402 114.554 -0.395 0.000 2.867 302 T HA 0.177 4.532 4.350 0.008 0.000 0.297 302 T C -1.580 172.783 174.700 -0.561 0.000 0.989 302 T CA -0.567 61.078 62.100 -0.758 0.000 1.159 302 T CB 0.265 68.840 68.868 -0.488 0.000 0.928 302 T HN 0.437 nan 8.240 nan 0.000 0.538 303 P HA -0.044 nan 4.420 nan 0.000 0.222 303 P C 0.480 177.704 177.300 -0.127 0.000 1.147 303 P CA 0.590 63.519 63.100 -0.287 0.000 0.790 303 P CB -0.125 31.349 31.700 -0.376 0.000 0.780 304 Y N -0.338 119.932 120.300 -0.049 0.000 2.130 304 Y HA 0.340 4.895 4.550 0.008 0.000 0.383 304 Y C 1.731 177.635 175.900 0.006 0.000 1.258 304 Y CA -0.158 57.937 58.100 -0.008 0.000 1.776 304 Y CB -0.838 37.627 38.460 0.008 0.000 1.501 304 Y HN 0.088 nan 8.280 nan 0.000 0.719 305 G N -1.362 107.768 108.800 0.550 0.000 3.532 305 G HA2 -0.152 3.813 3.960 0.008 0.000 0.196 305 G HA3 -0.152 3.813 3.960 0.008 0.000 0.196 305 G C 0.147 175.122 174.900 0.125 0.000 2.074 305 G CA 0.190 45.496 45.100 0.344 0.000 1.323 305 G HN 0.683 nan 8.290 nan 0.000 0.439 306 L N 0.846 122.109 121.223 0.067 0.000 2.932 306 L HA 0.559 4.904 4.340 0.008 0.000 0.168 306 L C 1.134 177.988 176.870 -0.027 0.000 1.125 306 L CA 1.266 56.094 54.840 -0.019 0.000 0.868 306 L CB -0.230 41.813 42.059 -0.027 0.000 1.496 306 L HN 0.661 nan 8.230 nan 0.000 0.519 307 S N -0.707 114.989 115.700 -0.006 0.000 2.566 307 S HA 0.669 5.144 4.470 0.008 0.000 0.298 307 S C -0.218 174.385 174.600 0.005 0.000 1.083 307 S CA -0.548 57.647 58.200 -0.009 0.000 0.978 307 S CB 1.555 64.743 63.200 -0.020 0.000 1.073 307 S HN 0.232 nan 8.310 nan 0.000 0.491 308 S N 0.941 116.644 115.700 0.005 0.000 2.549 308 S HA 0.404 4.879 4.470 0.008 0.000 0.283 308 S C 0.027 174.600 174.600 -0.045 0.000 1.320 308 S CA -0.784 57.410 58.200 -0.010 0.000 1.058 308 S CB 0.059 63.268 63.200 0.016 0.000 0.882 308 S HN 0.805 nan 8.310 nan 0.000 0.498 309 V N 4.471 124.329 119.914 -0.094 0.000 2.348 309 V HA 0.267 4.392 4.120 0.008 0.000 0.270 309 V C 0.927 176.957 176.094 -0.107 0.000 1.037 309 V CA -0.539 61.713 62.300 -0.080 0.000 0.872 309 V CB 0.050 31.836 31.823 -0.062 0.000 1.002 309 V HN 0.984 nan 8.190 nan 0.000 0.464 310 I N 2.863 123.397 120.570 -0.060 0.000 2.703 310 I HA -0.053 4.122 4.170 0.008 0.000 0.259 310 I C 2.114 178.216 176.117 -0.025 0.000 1.151 310 I CA 0.808 62.077 61.300 -0.051 0.000 1.470 310 I CB -0.057 37.928 38.000 -0.024 0.000 1.112 310 I HN 0.741 nan 8.210 nan 0.000 0.437 311 S N 0.486 116.181 115.700 -0.008 0.000 3.170 311 S HA -0.096 4.379 4.470 0.008 0.000 0.251 311 S C 0.215 174.836 174.600 0.036 0.000 1.036 311 S CA 0.475 58.682 58.200 0.013 0.000 1.181 311 S CB -0.685 62.524 63.200 0.015 0.000 0.922 311 S HN 0.422 nan 8.310 nan 0.000 0.514 312 D N -0.484 119.938 120.400 0.036 0.000 4.198 312 D HA 0.127 4.771 4.640 0.008 0.000 0.248 312 D C -2.333 174.005 176.300 0.064 0.000 1.482 312 D CA -0.627 53.425 54.000 0.086 0.000 0.784 312 D CB 0.269 41.171 40.800 0.170 0.000 1.375 312 D HN 0.105 nan 8.370 nan 0.000 0.821 313 P HA -0.269 nan 4.420 nan 0.000 0.218 313 P C 1.786 179.088 177.300 0.003 0.000 1.132 313 P CA 1.671 64.767 63.100 -0.006 0.000 0.968 313 P CB 0.029 31.734 31.700 0.008 0.000 0.783 314 I N -2.575 118.010 120.570 0.025 0.000 2.143 314 I HA -0.320 3.855 4.170 0.008 0.000 0.245 314 I C 2.334 178.444 176.117 -0.013 0.000 1.068 314 I CA 2.118 63.419 61.300 0.001 0.000 1.326 314 I CB -2.236 35.769 38.000 0.008 0.000 1.028 314 I HN 0.039 nan 8.210 nan 0.000 0.412 315 H N 1.408 120.440 119.070 -0.063 0.000 2.319 315 H HA -0.120 4.441 4.556 0.008 0.000 0.297 315 H C 2.125 177.403 175.328 -0.083 0.000 1.097 315 H CA 1.859 57.863 56.048 -0.074 0.000 1.285 315 H CB -0.633 29.121 29.762 -0.013 0.000 1.368 315 H HN 0.416 nan 8.280 nan 0.000 0.495 316 A N 0.564 123.255 122.820 -0.214 0.000 1.834 316 A HA -0.152 4.173 4.320 0.008 0.000 0.216 316 A C 2.594 180.205 177.584 0.046 0.000 1.203 316 A CA 1.919 53.788 52.037 -0.280 0.000 0.621 316 A CB -1.141 17.637 19.000 -0.369 0.000 0.841 316 A HN 0.391 nan 8.150 nan 0.000 0.446 317 I N -0.135 120.462 120.570 0.045 0.000 2.093 317 I HA -0.334 3.841 4.170 0.008 0.000 0.239 317 I C 2.490 178.644 176.117 0.062 0.000 1.026 317 I CA 2.077 63.422 61.300 0.074 0.000 1.295 317 I CB -0.824 37.189 38.000 0.023 0.000 1.007 317 I HN 0.212 nan 8.210 nan 0.000 0.401 318 V N -0.266 119.643 119.914 -0.010 0.000 2.220 318 V HA -0.396 3.729 4.120 0.008 0.000 0.250 318 V C 2.198 178.337 176.094 0.075 0.000 1.056 318 V CA 2.518 64.802 62.300 -0.026 0.000 1.016 318 V CB -1.276 30.439 31.823 -0.180 0.000 0.639 318 V HN 0.465 nan 8.190 nan 0.000 0.446 319 Y N 0.379 120.686 120.300 0.012 0.000 2.002 319 Y HA -0.440 4.115 4.550 0.009 0.000 0.268 319 Y C 2.707 178.699 175.900 0.154 0.000 1.177 319 Y CA 2.703 60.866 58.100 0.105 0.000 1.111 319 Y CB -0.586 37.887 38.460 0.023 0.000 0.952 319 Y HN 0.221 nan 8.280 nan 0.000 0.491 320 M N -0.001 119.704 119.600 0.175 0.000 2.151 320 M HA -0.332 4.153 4.480 0.008 0.000 0.256 320 M C 2.073 178.360 176.300 -0.023 0.000 1.072 320 M CA 3.020 58.364 55.300 0.074 0.000 1.090 320 M CB -0.575 32.163 32.600 0.230 0.000 1.294 320 M HN 0.455 nan 8.290 nan 0.000 0.415 321 I N -0.033 120.548 120.570 0.019 0.000 2.226 321 I HA -0.252 3.923 4.170 0.008 0.000 0.245 321 I C 2.652 178.766 176.117 -0.005 0.000 1.100 321 I CA 1.140 62.442 61.300 0.003 0.000 1.374 321 I CB -1.078 36.927 38.000 0.009 0.000 1.057 321 I HN 0.483 nan 8.210 nan 0.000 0.413 322 A N 0.838 123.656 122.820 -0.003 0.000 1.865 322 A HA -0.282 4.043 4.320 0.008 0.000 0.217 322 A C 2.323 179.957 177.584 0.084 0.000 1.191 322 A CA 2.215 54.270 52.037 0.030 0.000 0.623 322 A CB -0.635 18.389 19.000 0.040 0.000 0.826 322 A HN 0.373 nan 8.150 nan 0.000 0.444 323 M N -0.075 119.504 119.600 -0.034 0.000 2.066 323 M HA -0.094 4.391 4.480 0.008 0.000 0.259 323 M C 1.776 178.032 176.300 -0.073 0.000 1.074 323 M CA 1.487 56.706 55.300 -0.136 0.000 1.114 323 M CB -0.587 31.678 32.600 -0.557 0.000 1.306 323 M HN 0.336 nan 8.290 nan 0.000 0.411 324 I N 1.095 121.619 120.570 -0.076 0.000 2.151 324 I HA -0.377 3.798 4.170 0.008 0.000 0.236 324 I C 2.563 178.682 176.117 0.004 0.000 1.000 324 I CA 2.633 63.918 61.300 -0.025 0.000 1.285 324 I CB -1.877 36.119 38.000 -0.008 0.000 0.994 324 I HN 0.617 nan 8.210 nan 0.000 0.396 325 I N -0.962 119.617 120.570 0.015 0.000 2.208 325 I HA -0.279 3.895 4.170 0.008 0.000 0.245 325 I C 2.360 178.500 176.117 0.039 0.000 1.097 325 I CA 2.204 63.520 61.300 0.026 0.000 1.363 325 I CB -1.248 36.766 38.000 0.023 0.000 1.051 325 I HN 0.142 nan 8.210 nan 0.000 0.413 326 T N 0.590 115.188 114.554 0.075 0.000 2.803 326 T HA -0.139 4.216 4.350 0.008 0.000 0.269 326 T C 2.009 176.799 174.700 0.151 0.000 1.052 326 T CA 1.707 63.891 62.100 0.140 0.000 1.136 326 T CB -0.772 68.264 68.868 0.280 0.000 0.864 326 T HN 0.548 nan 8.240 nan 0.000 0.467 327 C N 0.944 120.282 119.300 0.064 0.000 2.489 327 C HA 0.019 4.484 4.460 0.008 0.000 0.279 327 C C 2.830 177.857 174.990 0.061 0.000 1.266 327 C CA -0.116 58.924 59.018 0.038 0.000 1.707 327 C CB -1.258 26.467 27.740 -0.025 0.000 2.059 327 C HN 0.359 nan 8.230 nan 0.000 0.481 328 V N 1.238 121.182 119.914 0.050 0.000 2.250 328 V HA -0.405 3.720 4.120 0.008 0.000 0.253 328 V C 2.356 178.485 176.094 0.057 0.000 1.065 328 V CA 2.616 64.954 62.300 0.064 0.000 1.039 328 V CB -0.835 31.021 31.823 0.056 0.000 0.647 328 V HN 0.617 nan 8.190 nan 0.000 0.446 329 M N -0.562 119.025 119.600 -0.022 0.000 3.554 329 M HA -0.288 4.197 4.480 0.008 0.000 0.291 329 M C 2.078 178.163 176.300 -0.358 0.000 1.046 329 M CA 2.615 57.761 55.300 -0.257 0.000 1.059 329 M CB -0.500 31.813 32.600 -0.479 0.000 1.183 329 M HN 0.271 nan 8.290 nan 0.000 0.607 330 F N 0.285 120.006 119.950 -0.381 0.000 2.257 330 F HA -0.203 4.329 4.527 0.008 0.000 0.302 330 F C 2.286 178.106 175.800 0.033 0.000 1.056 330 F CA 1.419 59.285 58.000 -0.223 0.000 1.353 330 F CB -1.362 37.523 39.000 -0.192 0.000 1.064 330 F HN 0.434 nan 8.300 nan 0.000 0.520 331 G N 0.532 109.448 108.800 0.193 0.000 2.434 331 G HA2 -0.194 3.771 3.960 0.008 0.000 0.214 331 G HA3 -0.194 3.771 3.960 0.008 0.000 0.214 331 G C 1.685 176.782 174.900 0.328 0.000 1.202 331 G CA 1.041 46.279 45.100 0.229 0.000 0.788 331 G HN 0.369 nan 8.290 nan 0.000 0.539 332 I N 0.172 120.922 120.570 0.300 0.000 2.151 332 I HA -0.179 3.996 4.170 0.008 0.000 0.243 332 I C 2.287 178.651 176.117 0.412 0.000 1.080 332 I CA 1.025 62.521 61.300 0.327 0.000 1.339 332 I CB -0.507 37.697 38.000 0.340 0.000 1.039 332 I HN -0.007 nan 8.210 nan 0.000 0.409 333 F N -0.371 119.637 119.950 0.098 0.000 2.641 333 F HA -0.153 4.379 4.527 0.007 0.000 0.298 333 F C 2.015 177.964 175.800 0.248 0.000 1.146 333 F CA 0.410 58.471 58.000 0.101 0.000 1.464 333 F CB -0.912 38.099 39.000 0.018 0.000 1.101 333 F HN 0.309 nan 8.300 nan 0.000 0.585 334 W N -0.580 120.853 121.300 0.222 0.000 3.077 334 W HA 0.075 4.739 4.660 0.007 0.000 0.266 334 W C 1.132 177.689 176.519 0.064 0.000 1.300 334 W CA 0.391 57.816 57.345 0.134 0.000 1.586 334 W CB 0.490 30.025 29.460 0.125 0.000 1.103 334 W HN -0.221 nan 8.180 nan 0.000 0.652 335 V N 0.487 120.502 119.914 0.169 0.000 2.326 335 V HA -0.205 3.920 4.120 0.008 0.000 0.237 335 V C 1.796 177.853 176.094 -0.061 0.000 1.044 335 V CA 1.850 64.166 62.300 0.026 0.000 1.035 335 V CB -0.997 30.868 31.823 0.069 0.000 0.675 335 V HN -0.170 nan 8.190 nan 0.000 0.470 336 E N 0.017 120.187 120.200 -0.049 0.000 2.208 336 E HA -0.175 4.180 4.350 0.008 0.000 0.202 336 E C 1.313 177.813 176.600 -0.166 0.000 1.014 336 E CA 1.630 57.962 56.400 -0.112 0.000 0.819 336 E CB -0.202 29.407 29.700 -0.151 0.000 0.735 336 E HN 0.622 nan 8.360 nan 0.000 0.469 337 T N -2.587 111.855 114.554 -0.187 0.000 2.889 337 T HA 0.233 4.588 4.350 0.008 0.000 0.278 337 T C 1.090 175.545 174.700 -0.408 0.000 0.995 337 T CA 0.011 61.914 62.100 -0.329 0.000 0.966 337 T CB 0.741 69.374 68.868 -0.391 0.000 1.237 337 T HN 0.102 nan 8.240 nan 0.000 0.591 338 T N 1.315 115.573 114.554 -0.494 0.000 1.657 338 T HA -0.185 4.170 4.350 0.008 0.000 0.101 338 T C 1.343 175.692 174.700 -0.585 0.000 1.940 338 T CA 2.255 64.039 62.100 -0.527 0.000 0.846 338 T CB -1.886 66.589 68.868 -0.655 0.000 0.814 338 T HN 1.725 nan 8.240 nan 0.000 0.385 339 G N 0.938 109.145 108.800 -0.989 0.000 2.625 339 G HA2 -0.154 3.811 3.960 0.008 0.000 0.311 339 G HA3 -0.154 3.811 3.960 0.008 0.000 0.311 339 G C -0.570 174.124 174.900 -0.343 0.000 1.324 339 G CA -0.048 44.581 45.100 -0.786 0.000 0.918 339 G HN 0.939 nan 8.290 nan 0.000 0.556 340 L N 1.808 122.916 121.223 -0.191 0.000 2.485 340 L HA 0.295 4.640 4.340 0.008 0.000 0.279 340 L C 0.715 177.527 176.870 -0.097 0.000 1.124 340 L CA 0.097 54.878 54.840 -0.097 0.000 0.888 340 L CB 0.438 42.476 42.059 -0.036 0.000 1.217 340 L HN 0.613 nan 8.230 nan 0.000 0.464 341 D N 3.658 123.999 120.400 -0.098 0.000 2.373 341 D HA 0.239 4.884 4.640 0.008 0.000 0.227 341 D C -2.231 174.037 176.300 -0.054 0.000 1.091 341 D CA -1.824 52.125 54.000 -0.085 0.000 0.840 341 D CB 1.958 42.696 40.800 -0.104 0.000 1.060 341 D HN 0.174 nan 8.370 nan 0.000 0.502 342 P HA -0.220 nan 4.420 nan 0.000 0.217 342 P C 1.223 178.508 177.300 -0.025 0.000 1.151 342 P CA 1.590 64.676 63.100 -0.024 0.000 0.849 342 P CB 0.246 31.938 31.700 -0.012 0.000 0.787 343 K N -0.611 119.769 120.400 -0.034 0.000 2.059 343 K HA -0.151 4.174 4.320 0.008 0.000 0.212 343 K C 2.168 178.752 176.600 -0.027 0.000 1.050 343 K CA 2.045 58.312 56.287 -0.033 0.000 0.927 343 K CB -0.741 31.734 32.500 -0.042 0.000 0.714 343 K HN 0.162 nan 8.250 nan 0.000 0.447 344 S N 1.212 116.895 115.700 -0.029 0.000 2.329 344 S HA -0.056 4.419 4.470 0.008 0.000 0.215 344 S C 1.940 176.533 174.600 -0.011 0.000 1.031 344 S CA 1.185 59.372 58.200 -0.021 0.000 0.985 344 S CB -0.242 62.943 63.200 -0.025 0.000 0.917 344 S HN 0.204 nan 8.310 nan 0.000 0.441 345 M N 1.856 121.449 119.600 -0.010 0.000 2.408 345 M HA -0.237 4.248 4.480 0.008 0.000 0.256 345 M C 1.927 178.226 176.300 -0.001 0.000 1.090 345 M CA 0.988 56.287 55.300 -0.001 0.000 1.038 345 M CB -0.911 31.683 32.600 -0.010 0.000 1.385 345 M HN 0.412 nan 8.290 nan 0.000 0.432 346 A N 1.089 123.905 122.820 -0.007 0.000 2.125 346 A HA -0.247 4.078 4.320 0.008 0.000 0.199 346 A C 1.981 179.565 177.584 -0.001 0.000 1.193 346 A CA 2.088 54.121 52.037 -0.007 0.000 0.747 346 A CB -0.928 18.065 19.000 -0.012 0.000 0.853 346 A HN 0.441 nan 8.150 nan 0.000 0.513 347 K N -0.456 119.942 120.400 -0.003 0.000 2.293 347 K HA -0.213 4.112 4.320 0.008 0.000 0.204 347 K C 2.211 178.816 176.600 0.008 0.000 1.045 347 K CA 1.603 57.890 56.287 0.001 0.000 0.933 347 K CB -0.170 32.329 32.500 -0.003 0.000 0.736 347 K HN 0.482 nan 8.250 nan 0.000 0.463 348 R N 0.167 120.674 120.500 0.011 0.000 2.091 348 R HA -0.090 4.255 4.340 0.008 0.000 0.238 348 R C 2.109 178.428 176.300 0.031 0.000 1.136 348 R CA 1.727 57.841 56.100 0.022 0.000 0.959 348 R CB -0.154 30.163 30.300 0.029 0.000 0.856 348 R HN 0.300 nan 8.270 nan 0.000 0.437 349 I N -1.033 119.555 120.570 0.029 0.000 3.226 349 I HA 0.034 4.209 4.170 0.008 0.000 0.277 349 I C 2.075 178.207 176.117 0.026 0.000 1.243 349 I CA 0.722 62.043 61.300 0.035 0.000 1.459 349 I CB -0.327 37.689 38.000 0.026 0.000 1.093 349 I HN 0.239 nan 8.210 nan 0.000 0.453 350 G N 1.442 110.253 108.800 0.017 0.000 2.453 350 G HA2 -0.169 3.796 3.960 0.008 0.000 0.215 350 G HA3 -0.169 3.796 3.960 0.008 0.000 0.215 350 G C 1.828 176.737 174.900 0.014 0.000 1.147 350 G CA 0.847 45.955 45.100 0.012 0.000 0.802 350 G HN 0.477 nan 8.290 nan 0.000 0.535 351 S N 0.944 116.653 115.700 0.014 0.000 2.356 351 S HA -0.014 4.461 4.470 0.008 0.000 0.223 351 S C 2.235 176.845 174.600 0.017 0.000 1.032 351 S CA 0.944 59.151 58.200 0.013 0.000 1.005 351 S CB -0.478 62.728 63.200 0.011 0.000 0.867 351 S HN 0.219 nan 8.310 nan 0.000 0.449 352 L N 1.422 122.659 121.223 0.024 0.000 2.478 352 L HA 0.221 4.566 4.340 0.008 0.000 0.223 352 L C 1.746 178.638 176.870 0.037 0.000 1.140 352 L CA 0.365 55.223 54.840 0.029 0.000 0.842 352 L CB -1.033 41.047 42.059 0.035 0.000 0.953 352 L HN 0.646 nan 8.230 nan 0.000 0.452 353 G N 0.803 109.623 108.800 0.034 0.000 2.323 353 G HA2 -0.319 3.646 3.960 0.008 0.000 0.292 353 G HA3 -0.319 3.646 3.960 0.008 0.000 0.292 353 G C 0.307 175.235 174.900 0.047 0.000 1.040 353 G CA 0.139 45.263 45.100 0.040 0.000 0.942 353 G HN 0.342 nan 8.290 nan 0.000 0.506 354 M N 0.838 120.461 119.600 0.039 0.000 3.234 354 M HA 0.488 4.973 4.480 0.008 0.000 0.211 354 M C 1.043 177.355 176.300 0.020 0.000 1.149 354 M CA -0.022 55.298 55.300 0.034 0.000 1.050 354 M CB 0.682 33.312 32.600 0.050 0.000 1.281 354 M HN 0.491 nan 8.290 nan 0.000 0.574 355 A N 1.427 124.254 122.820 0.012 0.000 2.433 355 A HA 0.343 4.668 4.320 0.008 0.000 0.250 355 A C 0.645 178.232 177.584 0.005 0.000 1.113 355 A CA -0.287 51.755 52.037 0.009 0.000 0.794 355 A CB 0.321 19.332 19.000 0.017 0.000 1.067 355 A HN 0.531 nan 8.150 nan 0.000 0.510 356 I N -0.345 120.233 120.570 0.014 0.000 3.292 356 I HA -0.041 4.134 4.170 0.008 0.000 0.279 356 I C 1.682 177.807 176.117 0.014 0.000 1.268 356 I CA 0.418 61.730 61.300 0.020 0.000 1.342 356 I CB -0.099 37.928 38.000 0.046 0.000 1.366 356 I HN 0.944 nan 8.210 nan 0.000 0.615 357 K N 3.094 123.498 120.400 0.006 0.000 2.026 357 K HA -0.103 4.221 4.320 0.008 0.000 0.208 357 K C 1.802 178.399 176.600 -0.005 0.000 1.048 357 K CA 1.795 58.069 56.287 -0.021 0.000 0.929 357 K CB -0.968 31.524 32.500 -0.013 0.000 0.713 357 K HN 0.756 nan 8.250 nan 0.000 0.439 358 G N -0.281 108.541 108.800 0.037 0.000 2.721 358 G HA2 -0.180 3.785 3.960 0.008 0.000 0.218 358 G HA3 -0.180 3.785 3.960 0.008 0.000 0.218 358 G C 0.646 175.636 174.900 0.149 0.000 1.265 358 G CA 1.353 46.492 45.100 0.064 0.000 0.796 358 G HN 0.443 nan 8.290 nan 0.000 0.620 359 F N -3.315 116.612 119.950 -0.038 0.000 3.093 359 F HA 0.347 4.866 4.527 -0.013 0.000 0.335 359 F C -1.023 174.756 175.800 -0.036 0.000 1.096 359 F CA -1.319 56.658 58.000 -0.038 0.000 0.861 359 F CB 0.584 39.569 39.000 -0.025 0.000 1.485 359 F HN 0.109 nan 8.300 nan 0.000 0.448 360 R N 2.400 122.785 120.500 -0.191 0.000 2.382 360 R HA -0.094 4.251 4.340 0.008 0.000 0.344 360 R C -1.393 174.839 176.300 -0.112 0.000 1.012 360 R CA 0.305 56.236 56.100 -0.281 0.000 0.652 360 R CB -1.524 28.674 30.300 -0.171 0.000 2.004 360 R HN 0.647 nan 8.270 nan 0.000 0.454 361 K N 0.640 120.979 120.400 -0.100 0.000 3.100 361 K HA 0.249 4.573 4.320 0.008 0.000 0.256 361 K C 0.173 176.752 176.600 -0.035 0.000 1.146 361 K CA -0.054 56.219 56.287 -0.023 0.000 1.233 361 K CB 0.614 33.134 32.500 0.032 0.000 1.226 361 K HN 0.227 nan 8.250 nan 0.000 0.442 362 S N 0.299 115.968 115.700 -0.052 0.000 2.715 362 S HA 0.206 4.681 4.470 0.008 0.000 0.307 362 S C 0.650 175.232 174.600 -0.030 0.000 1.119 362 S CA -0.755 57.419 58.200 -0.042 0.000 0.937 362 S CB 1.885 65.049 63.200 -0.059 0.000 1.150 362 S HN 0.184 nan 8.310 nan 0.000 0.521 363 E N 1.393 121.578 120.200 -0.026 0.000 2.004 363 E HA 0.026 4.381 4.350 0.008 0.000 0.192 363 E C 1.624 178.211 176.600 -0.022 0.000 0.987 363 E CA 1.343 57.731 56.400 -0.021 0.000 0.822 363 E CB -0.102 29.585 29.700 -0.021 0.000 0.779 363 E HN 0.472 nan 8.360 nan 0.000 0.458 364 K N 0.360 120.743 120.400 -0.029 0.000 2.160 364 K HA -0.183 4.142 4.320 0.008 0.000 0.206 364 K C 2.011 178.605 176.600 -0.010 0.000 1.047 364 K CA 1.029 57.296 56.287 -0.033 0.000 0.930 364 K CB -0.224 32.245 32.500 -0.052 0.000 0.720 364 K HN 0.118 nan 8.250 nan 0.000 0.450 365 A N 1.783 124.592 122.820 -0.018 0.000 1.835 365 A HA -0.181 4.144 4.320 0.008 0.000 0.215 365 A C 2.165 179.750 177.584 0.002 0.000 1.199 365 A CA 1.493 53.522 52.037 -0.014 0.000 0.615 365 A CB -0.672 18.293 19.000 -0.059 0.000 0.838 365 A HN 0.166 nan 8.150 nan 0.000 0.444 366 I N -0.687 119.875 120.570 -0.013 0.000 2.142 366 I HA -0.270 3.905 4.170 0.008 0.000 0.240 366 I C 2.528 178.646 176.117 0.002 0.000 1.078 366 I CA 1.763 63.055 61.300 -0.013 0.000 1.343 366 I CB -0.593 37.401 38.000 -0.011 0.000 1.046 366 I HN 0.606 nan 8.210 nan 0.000 0.405 367 E N 0.851 121.057 120.200 0.009 0.000 2.095 367 E HA -0.392 3.963 4.350 0.008 0.000 0.212 367 E C 2.162 178.796 176.600 0.057 0.000 1.044 367 E CA 2.269 58.679 56.400 0.016 0.000 0.857 367 E CB -0.334 29.367 29.700 0.001 0.000 0.764 367 E HN 0.602 nan 8.360 nan 0.000 0.462 368 H N -0.520 118.512 119.070 -0.065 0.000 2.253 368 H HA -0.164 4.402 4.556 0.017 0.000 0.296 368 H C 2.452 177.720 175.328 -0.099 0.000 1.067 368 H CA 1.599 57.600 56.048 -0.078 0.000 1.245 368 H CB -0.021 29.691 29.762 -0.084 0.000 1.364 368 H HN 0.023 nan 8.280 nan 0.000 0.494 369 R N 0.405 120.817 120.500 -0.145 0.000 2.228 369 R HA -0.175 4.170 4.340 0.008 0.000 0.259 369 R C 2.320 178.506 176.300 -0.191 0.000 1.183 369 R CA 1.373 57.294 56.100 -0.299 0.000 1.002 369 R CB -0.281 29.891 30.300 -0.214 0.000 0.879 369 R HN 0.397 nan 8.270 nan 0.000 0.467 370 L N -0.694 120.497 121.223 -0.052 0.000 2.056 370 L HA -0.046 4.299 4.340 0.008 0.000 0.202 370 L C 2.397 179.278 176.870 0.020 0.000 1.086 370 L CA 1.132 55.980 54.840 0.013 0.000 0.758 370 L CB -0.593 41.471 42.059 0.008 0.000 0.912 370 L HN 0.143 nan 8.230 nan 0.000 0.446 371 K N 0.304 120.718 120.400 0.023 0.000 2.163 371 K HA -0.309 4.016 4.320 0.008 0.000 0.210 371 K C 2.271 178.889 176.600 0.029 0.000 1.048 371 K CA 1.895 58.202 56.287 0.034 0.000 0.928 371 K CB -0.068 32.470 32.500 0.063 0.000 0.716 371 K HN 0.150 nan 8.250 nan 0.000 0.459 372 R N -0.728 119.760 120.500 -0.020 0.000 2.056 372 R HA -0.147 4.198 4.340 0.008 0.000 0.227 372 R C 2.122 178.438 176.300 0.027 0.000 1.149 372 R CA 1.568 57.629 56.100 -0.065 0.000 0.937 372 R CB -0.455 29.683 30.300 -0.270 0.000 0.835 372 R HN 0.187 nan 8.270 nan 0.000 0.430 373 Y N 1.401 121.665 120.300 -0.060 0.000 2.256 373 Y HA -0.172 4.376 4.550 -0.005 0.000 0.288 373 Y C 2.139 178.025 175.900 -0.024 0.000 1.155 373 Y CA 0.722 58.792 58.100 -0.049 0.000 1.203 373 Y CB -0.477 37.946 38.460 -0.062 0.000 0.980 373 Y HN 0.120 nan 8.280 nan 0.000 0.530 374 I N 0.231 120.886 120.570 0.142 0.000 2.032 374 I HA -0.334 3.841 4.170 0.008 0.000 0.228 374 I C -0.202 175.967 176.117 0.088 0.000 1.030 374 I CA 1.536 62.888 61.300 0.087 0.000 1.318 374 I CB -1.818 36.215 38.000 0.055 0.000 1.049 374 I HN 0.059 nan 8.210 nan 0.000 0.387 375 P HA -0.245 nan 4.420 nan 0.000 0.229 375 P C -1.398 175.955 177.300 0.089 0.000 1.147 375 P CA 2.836 65.986 63.100 0.082 0.000 0.949 375 P CB -1.300 30.439 31.700 0.065 0.000 0.786 376 P HA -0.160 nan 4.420 nan 0.000 0.216 376 P C 1.723 179.070 177.300 0.078 0.000 1.153 376 P CA 1.271 64.414 63.100 0.072 0.000 0.848 376 P CB -0.429 31.310 31.700 0.064 0.000 0.787 377 L N 0.482 121.747 121.223 0.070 0.000 1.944 377 L HA -0.177 4.168 4.340 0.008 0.000 0.218 377 L C 2.313 179.282 176.870 0.164 0.000 1.075 377 L CA 3.026 57.919 54.840 0.089 0.000 0.767 377 L CB -1.901 40.197 42.059 0.064 0.000 0.890 377 L HN -0.052 nan 8.230 nan 0.000 0.434 378 T N -0.803 113.839 114.554 0.147 0.000 2.624 378 T HA -0.286 4.069 4.350 0.008 0.000 0.266 378 T C 1.878 176.676 174.700 0.164 0.000 1.050 378 T CA 2.180 64.379 62.100 0.164 0.000 1.163 378 T CB -0.834 68.130 68.868 0.160 0.000 0.861 378 T HN 0.265 nan 8.240 nan 0.000 0.443 379 V N 1.008 121.008 119.914 0.144 0.000 2.270 379 V HA -0.143 3.982 4.120 0.008 0.000 0.245 379 V C 2.528 178.716 176.094 0.156 0.000 1.043 379 V CA 1.507 63.887 62.300 0.133 0.000 1.014 379 V CB -0.543 31.344 31.823 0.107 0.000 0.645 379 V HN 0.363 nan 8.190 nan 0.000 0.447 380 M N 0.519 120.222 119.600 0.171 0.000 2.163 380 M HA -0.216 4.269 4.480 0.008 0.000 0.258 380 M C 2.595 179.110 176.300 0.358 0.000 1.071 380 M CA 2.491 57.926 55.300 0.224 0.000 1.093 380 M CB -1.462 31.244 32.600 0.177 0.000 1.285 380 M HN 0.540 nan 8.290 nan 0.000 0.420 381 S N 0.233 116.218 115.700 0.476 0.000 2.422 381 S HA -0.267 4.208 4.470 0.008 0.000 0.248 381 S C 2.074 176.747 174.600 0.120 0.000 1.069 381 S CA 3.895 62.257 58.200 0.271 0.000 1.214 381 S CB -0.985 62.311 63.200 0.161 0.000 1.122 381 S HN 0.712 nan 8.310 nan 0.000 0.432 382 S N 3.025 118.784 115.700 0.098 0.000 2.365 382 S HA -0.089 4.386 4.470 0.008 0.000 0.221 382 S C 2.289 176.926 174.600 0.062 0.000 1.037 382 S CA 1.882 60.105 58.200 0.040 0.000 1.060 382 S CB -1.717 61.510 63.200 0.045 0.000 0.974 382 S HN 1.186 nan 8.310 nan 0.000 0.427 383 A N 1.852 124.738 122.820 0.110 0.000 1.929 383 A HA -0.156 4.169 4.320 0.008 0.000 0.221 383 A C 1.975 179.659 177.584 0.166 0.000 1.211 383 A CA 2.225 54.330 52.037 0.113 0.000 0.657 383 A CB -1.428 17.646 19.000 0.124 0.000 0.827 383 A HN 0.658 nan 8.150 nan 0.000 0.462 384 F N 0.433 120.435 119.950 0.087 0.000 2.000 384 F HA -0.129 4.404 4.527 0.011 0.000 0.295 384 F C 2.275 178.114 175.800 0.066 0.000 1.159 384 F CA 1.863 59.942 58.000 0.132 0.000 1.171 384 F CB -1.074 38.009 39.000 0.138 0.000 0.971 384 F HN 0.045 nan 8.300 nan 0.000 0.479 385 V N 1.274 120.991 119.914 -0.328 0.000 2.232 385 V HA -0.436 3.689 4.120 0.008 0.000 0.254 385 V C 2.754 178.617 176.094 -0.384 0.000 1.058 385 V CA 2.592 64.610 62.300 -0.470 0.000 1.048 385 V CB -1.821 29.865 31.823 -0.228 0.000 0.668 385 V HN 0.700 nan 8.190 nan 0.000 0.462 386 G N -1.173 107.500 108.800 -0.212 0.000 2.597 386 G HA2 -0.404 3.561 3.960 0.008 0.000 0.222 386 G HA3 -0.404 3.561 3.960 0.008 0.000 0.222 386 G C 1.400 176.189 174.900 -0.185 0.000 1.135 386 G CA 1.625 46.612 45.100 -0.187 0.000 0.759 386 G HN 0.527 nan 8.290 nan 0.000 0.595 387 F N 1.309 121.084 119.950 -0.291 0.000 2.010 387 F HA -0.025 4.507 4.527 0.008 0.000 0.296 387 F C 2.431 178.003 175.800 -0.380 0.000 1.146 387 F CA 1.580 59.408 58.000 -0.286 0.000 1.181 387 F CB -1.105 37.778 39.000 -0.196 0.000 0.965 387 F HN 0.135 nan 8.300 nan 0.000 0.480 388 L N 1.129 121.810 121.223 -0.903 0.000 1.997 388 L HA -0.297 4.047 4.340 0.008 0.000 0.227 388 L C 2.569 179.061 176.870 -0.630 0.000 1.087 388 L CA 3.029 57.312 54.840 -0.929 0.000 0.797 388 L CB -1.473 40.026 42.059 -0.933 0.000 0.902 388 L HN 0.361 nan 8.230 nan 0.000 0.441 389 A N -1.718 120.821 122.820 -0.468 0.000 1.881 389 A HA -0.342 3.983 4.320 0.008 0.000 0.219 389 A C 2.295 179.707 177.584 -0.287 0.000 1.215 389 A CA 3.112 54.960 52.037 -0.315 0.000 0.648 389 A CB -1.569 17.278 19.000 -0.254 0.000 0.832 389 A HN 0.610 nan 8.150 nan 0.000 0.455 390 T N -0.332 114.040 114.554 -0.303 0.000 2.607 390 T HA -0.194 4.161 4.350 0.008 0.000 0.267 390 T C 1.835 176.201 174.700 -0.557 0.000 1.049 390 T CA 1.675 63.630 62.100 -0.242 0.000 1.162 390 T CB -0.434 68.300 68.868 -0.223 0.000 0.863 390 T HN 0.437 nan 8.240 nan 0.000 0.424 391 I N 0.761 120.837 120.570 -0.824 0.000 2.423 391 I HA -0.184 3.991 4.170 0.008 0.000 0.254 391 I C 2.422 178.249 176.117 -0.484 0.000 1.151 391 I CA 1.078 61.828 61.300 -0.918 0.000 1.421 391 I CB -0.263 37.190 38.000 -0.912 0.000 1.079 391 I HN 0.231 nan 8.210 nan 0.000 0.431 392 A N 0.228 122.814 122.820 -0.389 0.000 2.070 392 A HA -0.212 4.112 4.320 0.008 0.000 0.220 392 A C 1.904 179.423 177.584 -0.109 0.000 1.159 392 A CA 1.978 53.876 52.037 -0.232 0.000 0.656 392 A CB -0.871 17.990 19.000 -0.232 0.000 0.800 392 A HN 0.641 nan 8.150 nan 0.000 0.453 393 N N -1.395 117.282 118.700 -0.038 0.000 2.336 393 N HA 0.095 4.840 4.740 0.008 0.000 0.177 393 N C 1.418 177.107 175.510 0.299 0.000 1.018 393 N CA 0.558 53.724 53.050 0.193 0.000 0.878 393 N CB -0.205 38.495 38.487 0.354 0.000 0.997 393 N HN 0.539 nan 8.380 nan 0.000 0.433 394 F N 1.380 121.322 119.950 -0.014 0.000 2.043 394 F HA -0.242 4.291 4.527 0.009 0.000 0.297 394 F C 2.543 178.329 175.800 -0.023 0.000 1.121 394 F CA 0.409 58.390 58.000 -0.032 0.000 1.199 394 F CB -0.284 38.692 39.000 -0.039 0.000 0.968 394 F HN 0.045 nan 8.300 nan 0.000 0.478 395 I N 0.767 121.440 120.570 0.171 0.000 2.185 395 I HA -0.089 4.086 4.170 0.008 0.000 0.246 395 I C 1.069 177.209 176.117 0.039 0.000 1.088 395 I CA 1.550 62.886 61.300 0.060 0.000 1.347 395 I CB -1.112 36.882 38.000 -0.011 0.000 1.041 395 I HN 0.208 nan 8.210 nan 0.000 0.415 396 G N 0.128 108.957 108.800 0.048 0.000 2.977 396 G HA2 0.329 4.293 3.960 0.008 0.000 0.686 396 G HA3 0.329 4.293 3.960 0.008 0.000 0.686 396 G C -0.454 174.404 174.900 -0.070 0.000 1.088 396 G CA -0.101 45.013 45.100 0.024 0.000 0.845 396 G HN 1.389 nan 8.290 nan 0.000 0.565 397 A N 1.840 124.565 122.820 -0.158 0.000 2.599 397 A HA 0.897 5.222 4.320 0.008 0.000 0.290 397 A C -0.324 177.148 177.584 -0.187 0.000 1.101 397 A CA -0.198 51.745 52.037 -0.156 0.000 0.674 397 A CB 1.483 20.406 19.000 -0.128 0.000 1.277 397 A HN 2.276 nan 8.150 nan 0.000 0.419 398 L N 1.310 122.453 121.223 -0.132 0.000 2.453 398 L HA 0.478 4.822 4.340 0.008 0.000 0.272 398 L C 1.425 178.245 176.870 -0.084 0.000 1.182 398 L CA 2.478 57.265 54.840 -0.089 0.000 0.858 398 L CB 0.571 42.593 42.059 -0.061 0.000 1.120 398 L HN 2.062 nan 8.230 nan 0.000 0.474 399 G N 2.489 111.252 108.800 -0.062 0.000 2.320 399 G HA2 -0.044 3.921 3.960 0.008 0.000 0.242 399 G HA3 -0.044 3.921 3.960 0.008 0.000 0.242 399 G C 0.755 175.581 174.900 -0.124 0.000 1.033 399 G CA -0.074 44.997 45.100 -0.048 0.000 0.620 399 G HN 2.089 nan 8.290 nan 0.000 0.517 400 G N -1.187 107.442 108.800 -0.284 0.000 3.306 400 G HA2 0.456 4.421 3.960 0.008 0.000 0.672 400 G HA3 0.456 4.421 3.960 0.008 0.000 0.672 400 G C 1.372 176.039 174.900 -0.388 0.000 1.212 400 G CA 0.661 45.442 45.100 -0.533 0.000 1.150 400 G HN 1.787 nan 8.290 nan 0.000 0.509 401 G N 1.498 110.019 108.800 -0.466 0.000 2.681 401 G HA2 -0.243 3.722 3.960 0.008 0.000 0.220 401 G HA3 -0.243 3.722 3.960 0.008 0.000 0.220 401 G C 2.067 176.868 174.900 -0.165 0.000 1.210 401 G CA 2.837 47.796 45.100 -0.236 0.000 0.783 401 G HN 1.984 nan 8.290 nan 0.000 0.609 402 T N 0.370 114.848 114.554 -0.127 0.000 2.652 402 T HA 0.001 4.356 4.350 0.008 0.000 0.267 402 T C 2.483 177.130 174.700 -0.088 0.000 1.039 402 T CA 2.369 64.414 62.100 -0.092 0.000 1.153 402 T CB -0.938 67.913 68.868 -0.028 0.000 0.863 402 T HN 0.410 nan 8.240 nan 0.000 0.428 403 G N 0.894 109.647 108.800 -0.079 0.000 2.476 403 G HA2 -0.205 3.760 3.960 0.008 0.000 0.218 403 G HA3 -0.205 3.760 3.960 0.008 0.000 0.218 403 G C 1.770 176.640 174.900 -0.050 0.000 1.164 403 G CA 1.387 46.453 45.100 -0.056 0.000 0.768 403 G HN 0.522 nan 8.290 nan 0.000 0.560 404 V N 1.082 120.959 119.914 -0.061 0.000 2.282 404 V HA -0.222 3.903 4.120 0.008 0.000 0.249 404 V C 2.623 178.702 176.094 -0.025 0.000 1.057 404 V CA 1.878 64.166 62.300 -0.020 0.000 1.032 404 V CB -0.768 31.046 31.823 -0.014 0.000 0.645 404 V HN 0.450 nan 8.190 nan 0.000 0.447 405 L N -0.423 120.759 121.223 -0.069 0.000 1.929 405 L HA -0.260 4.085 4.340 0.008 0.000 0.229 405 L C 2.454 179.287 176.870 -0.061 0.000 1.086 405 L CA 2.152 56.940 54.840 -0.087 0.000 0.798 405 L CB -0.499 41.483 42.059 -0.127 0.000 0.898 405 L HN 0.211 nan 8.230 nan 0.000 0.436 406 L N -0.570 120.615 121.223 -0.063 0.000 2.077 406 L HA -0.406 3.938 4.340 0.008 0.000 0.231 406 L C 2.479 179.333 176.870 -0.027 0.000 1.100 406 L CA 2.366 57.180 54.840 -0.043 0.000 0.819 406 L CB -1.563 40.466 42.059 -0.050 0.000 0.913 406 L HN 0.519 nan 8.230 nan 0.000 0.446 407 T N -0.342 114.201 114.554 -0.019 0.000 2.570 407 T HA -0.239 4.115 4.350 0.008 0.000 0.266 407 T C 1.923 176.632 174.700 0.014 0.000 1.071 407 T CA 2.008 64.107 62.100 -0.002 0.000 1.172 407 T CB -0.519 68.357 68.868 0.014 0.000 0.864 407 T HN 0.127 nan 8.240 nan 0.000 0.421 408 V N 1.398 121.330 119.914 0.029 0.000 2.317 408 V HA -0.245 3.880 4.120 0.008 0.000 0.251 408 V C 2.690 178.796 176.094 0.019 0.000 1.065 408 V CA 2.249 64.574 62.300 0.041 0.000 1.049 408 V CB -0.959 30.848 31.823 -0.027 0.000 0.651 408 V HN 0.458 nan 8.190 nan 0.000 0.450 409 S N -0.137 115.556 115.700 -0.011 0.000 2.335 409 S HA -0.092 4.383 4.470 0.008 0.000 0.216 409 S C 1.884 176.450 174.600 -0.056 0.000 1.032 409 S CA 1.778 59.967 58.200 -0.019 0.000 1.000 409 S CB -0.389 62.805 63.200 -0.009 0.000 0.928 409 S HN 0.521 nan 8.310 nan 0.000 0.434 410 I N 1.543 122.076 120.570 -0.061 0.000 2.236 410 I HA -0.190 3.985 4.170 0.008 0.000 0.249 410 I C 2.172 178.256 176.117 -0.056 0.000 1.102 410 I CA 1.008 62.258 61.300 -0.082 0.000 1.365 410 I CB -0.661 37.307 38.000 -0.053 0.000 1.051 410 I HN 0.145 nan 8.210 nan 0.000 0.420 411 V N -0.044 119.869 119.914 -0.001 0.000 2.358 411 V HA -0.296 3.828 4.120 0.008 0.000 0.246 411 V C 2.276 178.428 176.094 0.097 0.000 1.047 411 V CA 1.867 64.187 62.300 0.034 0.000 1.035 411 V CB -0.711 31.144 31.823 0.054 0.000 0.658 411 V HN 0.393 nan 8.190 nan 0.000 0.452 412 Y N 2.000 122.284 120.300 -0.027 0.000 2.220 412 Y HA -0.175 4.379 4.550 0.007 0.000 0.291 412 Y C 2.718 178.619 175.900 0.002 0.000 1.129 412 Y CA 1.869 59.988 58.100 0.033 0.000 1.161 412 Y CB -0.275 38.190 38.460 0.008 0.000 0.997 412 Y HN 0.293 nan 8.280 nan 0.000 0.522 413 R N -0.285 120.127 120.500 -0.147 0.000 2.241 413 R HA -0.146 4.199 4.340 0.008 0.000 0.224 413 R C 1.963 178.132 176.300 -0.219 0.000 1.101 413 R CA 1.761 57.663 56.100 -0.330 0.000 0.995 413 R CB -0.647 29.295 30.300 -0.598 0.000 0.870 413 R HN 0.431 nan 8.270 nan 0.000 0.463 414 M N 0.105 119.631 119.600 -0.124 0.000 2.476 414 M HA -0.014 4.471 4.480 0.008 0.000 0.262 414 M C 1.531 177.818 176.300 -0.021 0.000 1.111 414 M CA 0.856 56.111 55.300 -0.074 0.000 1.127 414 M CB 0.075 32.644 32.600 -0.050 0.000 1.376 414 M HN 0.259 nan 8.290 nan 0.000 0.465 415 Y N 1.011 121.203 120.300 -0.180 0.000 2.206 415 Y HA -0.075 4.479 4.550 0.008 0.000 0.292 415 Y C 1.763 177.544 175.900 -0.199 0.000 1.123 415 Y CA 1.689 59.694 58.100 -0.159 0.000 1.142 415 Y CB -0.484 37.879 38.460 -0.161 0.000 1.006 415 Y HN 0.252 nan 8.280 nan 0.000 0.518 416 E N 0.251 120.137 120.200 -0.524 0.000 2.058 416 E HA -0.346 4.009 4.350 0.008 0.000 0.194 416 E C 2.178 178.594 176.600 -0.307 0.000 0.997 416 E CA 1.665 57.724 56.400 -0.569 0.000 0.801 416 E CB -0.313 29.110 29.700 -0.462 0.000 0.746 416 E HN 0.596 nan 8.360 nan 0.000 0.450 417 Q N 0.783 120.469 119.800 -0.190 0.000 2.077 417 Q HA -0.173 4.172 4.340 0.008 0.000 0.206 417 Q C 2.241 178.221 176.000 -0.033 0.000 0.989 417 Q CA 1.287 57.033 55.803 -0.094 0.000 0.853 417 Q CB -0.106 28.587 28.738 -0.076 0.000 0.907 417 Q HN 0.281 nan 8.270 nan 0.000 0.418 418 L N 0.006 121.219 121.223 -0.017 0.000 2.265 418 L HA -0.181 4.163 4.340 0.008 0.000 0.215 418 L C 1.986 178.938 176.870 0.137 0.000 1.117 418 L CA 0.594 55.515 54.840 0.134 0.000 0.782 418 L CB -0.213 41.938 42.059 0.153 0.000 0.914 418 L HN 0.370 nan 8.230 nan 0.000 0.441 419 L N -1.325 119.846 121.223 -0.086 0.000 2.189 419 L HA -0.045 4.299 4.340 0.008 0.000 0.199 419 L C 2.586 179.398 176.870 -0.097 0.000 1.074 419 L CA 0.545 55.299 54.840 -0.143 0.000 0.783 419 L CB -0.464 41.407 42.059 -0.313 0.000 0.955 419 L HN 0.100 nan 8.230 nan 0.000 0.460 420 R N 0.148 120.589 120.500 -0.099 0.000 2.226 420 R HA -0.179 4.166 4.340 0.008 0.000 0.246 420 R C 2.003 178.301 176.300 -0.004 0.000 1.161 420 R CA 1.066 57.131 56.100 -0.058 0.000 0.997 420 R CB -0.052 30.215 30.300 -0.055 0.000 0.870 420 R HN 0.425 nan 8.270 nan 0.000 0.465 421 E N 0.257 120.499 120.200 0.069 0.000 2.057 421 E HA -0.120 4.235 4.350 0.008 0.000 0.190 421 E C 1.688 178.266 176.600 -0.038 0.000 0.969 421 E CA 0.544 57.061 56.400 0.195 0.000 0.812 421 E CB -0.208 29.814 29.700 0.536 0.000 0.777 421 E HN 0.209 nan 8.360 nan 0.000 0.455 422 K N 1.328 121.557 120.400 -0.285 0.000 2.293 422 K HA -0.138 4.187 4.320 0.008 0.000 0.204 422 K C 1.795 178.200 176.600 -0.325 0.000 1.045 422 K CA 1.066 56.974 56.287 -0.632 0.000 0.933 422 K CB 0.192 32.429 32.500 -0.438 0.000 0.736 422 K HN -0.065 nan 8.250 nan 0.000 0.463 423 V N -0.316 119.494 119.914 -0.173 0.000 2.581 423 V HA -0.078 4.046 4.120 0.008 0.000 0.240 423 V C 1.903 177.959 176.094 -0.064 0.000 1.054 423 V CA 1.325 63.562 62.300 -0.105 0.000 1.076 423 V CB 0.243 32.029 31.823 -0.062 0.000 0.748 423 V HN 0.238 nan 8.190 nan 0.000 0.474 424 S N 0.123 115.804 115.700 -0.031 0.000 2.493 424 S HA -0.207 4.268 4.470 0.008 0.000 0.243 424 S C 1.642 176.237 174.600 -0.008 0.000 0.991 424 S CA 1.282 59.485 58.200 0.004 0.000 0.957 424 S CB -0.293 62.922 63.200 0.024 0.000 0.756 424 S HN 0.607 nan 8.310 nan 0.000 0.521 425 E N 0.027 120.195 120.200 -0.054 0.000 2.416 425 E HA 0.155 4.510 4.350 0.008 0.000 0.189 425 E C 0.851 177.394 176.600 -0.094 0.000 1.091 425 E CA 0.164 56.526 56.400 -0.064 0.000 0.889 425 E CB 0.005 29.625 29.700 -0.134 0.000 1.015 425 E HN 0.252 nan 8.360 nan 0.000 0.479 426 L N -0.811 120.349 121.223 -0.105 0.000 2.920 426 L HA 0.203 4.548 4.340 0.008 0.000 0.168 426 L C 0.143 176.893 176.870 -0.201 0.000 1.141 426 L CA 0.341 55.067 54.840 -0.191 0.000 0.859 426 L CB 0.020 41.914 42.059 -0.276 0.000 1.398 426 L HN 0.095 nan 8.230 nan 0.000 0.517 427 H N 1.286 120.338 119.070 -0.029 0.000 3.008 427 H HA 0.262 4.823 4.556 0.008 0.000 0.268 427 H C -1.921 173.397 175.328 -0.017 0.000 1.323 427 H CA -2.097 53.938 56.048 -0.021 0.000 1.401 427 H CB 0.020 29.769 29.762 -0.022 0.000 1.556 427 H HN 0.028 nan 8.280 nan 0.000 0.502 428 P HA 0.085 nan 4.420 nan 0.000 0.245 428 P C 0.329 177.656 177.300 0.045 0.000 1.670 428 P CA 0.384 63.512 63.100 0.046 0.000 1.146 428 P CB 0.319 32.034 31.700 0.026 0.000 1.954 429 A N 1.865 124.712 122.820 0.046 0.000 2.373 429 A HA 0.018 4.343 4.320 0.008 0.000 0.190 429 A C 0.829 178.422 177.584 0.014 0.000 1.544 429 A CA -0.186 51.866 52.037 0.025 0.000 1.699 429 A CB -0.765 18.247 19.000 0.020 0.000 1.614 429 A HN 0.291 nan 8.150 nan 0.000 0.667 430 I N 0.223 120.801 120.570 0.013 0.000 2.908 430 I HA 0.398 4.573 4.170 0.008 0.000 0.291 430 I C 0.802 176.922 176.117 0.006 0.000 0.976 430 I CA 0.592 61.891 61.300 -0.002 0.000 2.557 430 I CB -0.212 37.776 38.000 -0.020 0.000 1.609 430 I HN 0.285 nan 8.210 nan 0.000 1.132 431 A N 3.450 126.274 122.820 0.007 0.000 2.476 431 A HA 0.269 4.594 4.320 0.008 0.000 0.263 431 A C 1.300 178.886 177.584 0.004 0.000 1.342 431 A CA -0.235 51.806 52.037 0.007 0.000 0.926 431 A CB -0.254 18.751 19.000 0.008 0.000 1.019 431 A HN 0.731 nan 8.150 nan 0.000 0.515 432 K N -1.018 119.383 120.400 0.002 0.000 2.608 432 K HA 0.292 4.617 4.320 0.008 0.000 0.209 432 K C -0.103 176.499 176.600 0.004 0.000 1.369 432 K CA -0.138 56.151 56.287 0.004 0.000 1.029 432 K CB 0.440 32.942 32.500 0.004 0.000 1.139 432 K HN 0.360 nan 8.250 nan 0.000 0.623 433 L N 0.000 121.221 121.223 -0.003 0.000 2.949 433 L HA 0.000 4.345 4.340 0.008 0.000 0.249 433 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 433 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 433 L HN 0.000 nan 8.230 nan 0.000 0.502