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 2io4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKIVYPNAK DFFSFINSIT NVTDSIILNF TEDGIFSRHL TEDKVLMAIM DATA SEQUENCE RIPKDVLSEY SIDSPTSVKL DVSSVKKILS KASSKKATIE LTETDSGLKI DATA SEQUENCE IIRDEKSGAK STIYIKAEKG QVEQLTEPKV NLAVNFTTDE SVLNVIAADV DATA SEQUENCE TLVGEEMRIS TEEDKIKIEA GEEGKRYVAF LMKDKPLKEL SIDTSASSSY DATA SEQUENCE SAEMFKDAVK GLRGFSAPTM VSFGENLPMK IDVEAVSGGH MIFWIAPRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.192 176.300 -0.179 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.110 0.000 0.988 1 M CB 0.000 32.543 32.600 -0.094 0.000 1.302 2 V N 1.998 121.760 119.914 -0.253 0.000 2.760 2 V HA 0.738 4.857 4.120 -0.000 0.000 0.309 2 V C -1.297 174.593 176.094 -0.340 0.000 1.077 2 V CA -0.498 61.568 62.300 -0.389 0.000 0.910 2 V CB 2.034 33.458 31.823 -0.665 0.000 1.008 2 V HN 0.870 nan 8.190 nan 0.000 0.424 3 K N 4.961 125.162 120.400 -0.333 0.000 2.463 3 K HA 0.816 5.136 4.320 -0.000 0.000 0.255 3 K C -1.603 174.867 176.600 -0.216 0.000 0.942 3 K CA -0.259 55.891 56.287 -0.229 0.000 0.814 3 K CB 1.376 33.775 32.500 -0.168 0.000 1.122 3 K HN 0.659 nan 8.250 nan 0.000 0.425 4 I N 3.757 124.245 120.570 -0.136 0.000 2.647 4 I HA 0.448 4.618 4.170 -0.000 0.000 0.295 4 I C -1.015 175.038 176.117 -0.108 0.000 1.078 4 I CA -1.463 59.773 61.300 -0.107 0.000 1.048 4 I CB 2.390 40.330 38.000 -0.102 0.000 1.239 4 I HN 0.238 nan 8.210 nan 0.000 0.421 5 V N 5.158 124.984 119.914 -0.147 0.000 2.487 5 V HA 0.384 4.504 4.120 -0.000 0.000 0.298 5 V C -1.198 174.808 176.094 -0.146 0.000 1.028 5 V CA -0.684 61.567 62.300 -0.082 0.000 0.860 5 V CB 1.522 33.319 31.823 -0.043 0.000 0.991 5 V HN 0.422 nan 8.190 nan 0.000 0.427 6 Y N 6.496 126.739 120.300 -0.094 0.000 2.335 6 Y HA 0.391 4.941 4.550 -0.000 0.000 0.339 6 Y C -1.315 174.559 175.900 -0.044 0.000 0.987 6 Y CA -2.178 55.875 58.100 -0.079 0.000 1.140 6 Y CB 1.748 40.101 38.460 -0.179 0.000 1.173 6 Y HN 0.455 nan 8.280 nan 0.000 0.486 7 P HA -0.145 nan 4.420 nan 0.000 0.221 7 P C -0.238 177.125 177.300 0.106 0.000 1.150 7 P CA 1.119 64.272 63.100 0.088 0.000 0.800 7 P CB 0.687 32.429 31.700 0.070 0.000 0.787 8 N N -0.551 118.239 118.700 0.150 0.000 2.569 8 N HA 0.347 5.087 4.740 -0.000 0.000 0.254 8 N C 0.781 176.374 175.510 0.139 0.000 1.004 8 N CA -0.162 52.974 53.050 0.143 0.000 0.904 8 N CB 1.426 40.010 38.487 0.161 0.000 1.165 8 N HN -0.204 nan 8.380 nan 0.000 0.513 9 A N 3.808 126.682 122.820 0.089 0.000 1.898 9 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 9 A C 2.073 179.743 177.584 0.144 0.000 1.181 9 A CA 1.161 53.216 52.037 0.029 0.000 0.620 9 A CB -0.258 18.806 19.000 0.107 0.000 0.819 9 A HN 0.703 nan 8.150 nan 0.000 0.442 10 K N -0.501 120.030 120.400 0.219 0.000 2.074 10 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 10 K C 1.349 178.031 176.600 0.137 0.000 1.048 10 K CA 1.970 58.396 56.287 0.232 0.000 0.926 10 K CB -0.260 32.308 32.500 0.114 0.000 0.713 10 K HN 0.413 nan 8.250 nan 0.000 0.444 11 D N -0.036 120.436 120.400 0.120 0.000 2.097 11 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 11 D C 1.573 178.029 176.300 0.260 0.000 0.984 11 D CA 0.765 54.830 54.000 0.107 0.000 0.826 11 D CB -0.409 40.562 40.800 0.285 0.000 0.973 11 D HN 0.172 nan 8.370 nan 0.000 0.460 12 F N 0.734 120.731 119.950 0.079 0.000 2.115 12 F HA -0.288 4.239 4.527 -0.000 0.000 0.300 12 F C 1.851 177.563 175.800 -0.147 0.000 1.092 12 F CA 1.444 59.371 58.000 -0.121 0.000 1.245 12 F CB -0.394 38.225 39.000 -0.635 0.000 0.995 12 F HN -0.120 nan 8.300 nan 0.000 0.481 13 F N -0.107 119.837 119.950 -0.010 0.000 2.206 13 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 13 F C 2.700 178.393 175.800 -0.178 0.000 1.090 13 F CA 1.329 59.246 58.000 -0.138 0.000 1.323 13 F CB -1.454 37.519 39.000 -0.045 0.000 1.028 13 F HN -0.151 nan 8.300 nan 0.000 0.492 14 S N 0.124 115.776 115.700 -0.080 0.000 2.374 14 S HA -0.203 4.267 4.470 -0.000 0.000 0.227 14 S C 1.967 176.436 174.600 -0.217 0.000 1.037 14 S CA 1.458 59.422 58.200 -0.394 0.000 1.024 14 S CB -0.727 61.841 63.200 -1.053 0.000 0.861 14 S HN 0.252 nan 8.310 nan 0.000 0.456 15 F N 1.381 121.319 119.950 -0.020 0.000 2.075 15 F HA -0.113 4.414 4.527 -0.000 0.000 0.297 15 F C 2.186 177.971 175.800 -0.025 0.000 1.113 15 F CA 0.800 58.860 58.000 0.100 0.000 1.218 15 F CB -0.365 38.651 39.000 0.026 0.000 0.984 15 F HN 0.172 nan 8.300 nan 0.000 0.472 16 I N 0.082 120.660 120.570 0.013 0.000 2.286 16 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 16 I C 1.991 178.109 176.117 0.002 0.000 1.115 16 I CA 1.450 62.710 61.300 -0.067 0.000 1.392 16 I CB -1.686 36.185 38.000 -0.214 0.000 1.065 16 I HN 0.205 nan 8.210 nan 0.000 0.418 17 N N 0.415 119.124 118.700 0.015 0.000 2.120 17 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 17 N C 2.083 177.640 175.510 0.077 0.000 1.024 17 N CA 1.543 54.608 53.050 0.024 0.000 0.852 17 N CB 0.088 38.570 38.487 -0.008 0.000 1.003 17 N HN 0.122 nan 8.380 nan 0.000 0.424 18 S N 0.037 115.823 115.700 0.143 0.000 2.351 18 S HA -0.069 4.401 4.470 -0.000 0.000 0.220 18 S C 1.813 176.553 174.600 0.232 0.000 1.035 18 S CA 1.067 59.428 58.200 0.267 0.000 1.031 18 S CB -0.304 63.108 63.200 0.353 0.000 0.928 18 S HN 0.301 nan 8.310 nan 0.000 0.433 19 I N 1.097 121.746 120.570 0.131 0.000 2.530 19 I HA -0.165 4.005 4.170 -0.000 0.000 0.257 19 I C 2.270 178.419 176.117 0.053 0.000 1.179 19 I CA 0.958 62.302 61.300 0.074 0.000 1.440 19 I CB -0.663 37.356 38.000 0.032 0.000 1.087 19 I HN 0.250 nan 8.210 nan 0.000 0.440 20 T N 0.651 115.234 114.554 0.048 0.000 2.897 20 T HA -0.160 4.190 4.350 -0.000 0.000 0.271 20 T C 1.347 176.077 174.700 0.051 0.000 1.084 20 T CA 1.422 63.537 62.100 0.025 0.000 1.123 20 T CB -0.548 68.330 68.868 0.016 0.000 0.865 20 T HN 0.466 nan 8.240 nan 0.000 0.496 21 N N -0.150 118.615 118.700 0.108 0.000 2.571 21 N HA 0.087 4.827 4.740 -0.000 0.000 0.189 21 N C 1.151 176.733 175.510 0.120 0.000 1.154 21 N CA 0.080 53.193 53.050 0.106 0.000 0.907 21 N CB 0.338 38.899 38.487 0.123 0.000 0.977 21 N HN 0.141 nan 8.380 nan 0.000 0.449 22 V N -1.362 118.624 119.914 0.120 0.000 3.408 22 V HA 0.167 4.287 4.120 -0.000 0.000 0.263 22 V C -0.245 175.890 176.094 0.067 0.000 1.503 22 V CA 0.746 63.120 62.300 0.123 0.000 1.046 22 V CB 1.059 32.995 31.823 0.188 0.000 0.851 22 V HN 0.099 nan 8.190 nan 0.000 0.435 23 T N -1.267 113.293 114.554 0.010 0.000 2.843 23 T HA 0.381 4.731 4.350 -0.000 0.000 0.302 23 T C -0.547 174.113 174.700 -0.067 0.000 1.232 23 T CA -0.358 61.709 62.100 -0.055 0.000 1.009 23 T CB 2.247 70.979 68.868 -0.226 0.000 1.254 23 T HN -0.076 nan 8.240 nan 0.000 0.504 24 D N 0.763 121.125 120.400 -0.064 0.000 2.441 24 D HA 0.196 4.836 4.640 -0.000 0.000 0.210 24 D C 0.644 176.904 176.300 -0.068 0.000 1.102 24 D CA 0.155 54.124 54.000 -0.051 0.000 0.840 24 D CB 0.504 41.291 40.800 -0.022 0.000 0.990 24 D HN 0.519 nan 8.370 nan 0.000 0.505 25 S N -0.330 115.305 115.700 -0.107 0.000 2.607 25 S HA 0.738 5.208 4.470 -0.000 0.000 0.303 25 S C -0.426 174.027 174.600 -0.245 0.000 1.086 25 S CA -0.823 57.313 58.200 -0.106 0.000 0.995 25 S CB 2.002 65.175 63.200 -0.045 0.000 1.084 25 S HN -0.006 nan 8.310 nan 0.000 0.507 26 I N 1.460 121.935 120.570 -0.159 0.000 2.512 26 I HA 0.381 4.551 4.170 -0.000 0.000 0.287 26 I C -1.125 175.022 176.117 0.050 0.000 1.069 26 I CA -0.671 60.524 61.300 -0.175 0.000 1.056 26 I CB 1.836 39.765 38.000 -0.118 0.000 1.229 26 I HN 0.614 nan 8.210 nan 0.000 0.429 27 I N 6.873 127.626 120.570 0.305 0.000 2.304 27 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 27 I C -0.334 175.751 176.117 -0.053 0.000 1.018 27 I CA -0.361 61.008 61.300 0.114 0.000 1.260 27 I CB 0.723 38.757 38.000 0.056 0.000 1.390 27 I HN 0.287 nan 8.210 nan 0.000 0.475 28 L N 7.188 128.322 121.223 -0.149 0.000 2.292 28 L HA 0.374 4.714 4.340 -0.000 0.000 0.284 28 L C -0.009 176.488 176.870 -0.621 0.000 1.065 28 L CA -0.390 54.209 54.840 -0.400 0.000 0.806 28 L CB 0.515 42.350 42.059 -0.373 0.000 1.175 28 L HN 0.582 nan 8.230 nan 0.000 0.431 29 N N 3.845 122.031 118.700 -0.856 0.000 2.446 29 N HA 0.343 5.083 4.740 -0.000 0.000 0.265 29 N C -1.195 173.907 175.510 -0.679 0.000 0.975 29 N CA -0.305 52.270 53.050 -0.792 0.000 0.928 29 N CB 1.514 39.239 38.487 -1.271 0.000 1.160 29 N HN 0.310 nan 8.380 nan 0.000 0.495 30 F N 1.230 121.160 119.950 -0.032 0.000 2.313 30 F HA 0.197 4.724 4.527 -0.000 0.000 0.369 30 F C 1.514 177.399 175.800 0.142 0.000 1.109 30 F CA -0.729 57.340 58.000 0.114 0.000 1.132 30 F CB 0.771 39.849 39.000 0.130 0.000 1.291 30 F HN 0.235 nan 8.300 nan 0.000 0.496 31 T N -1.782 112.956 114.554 0.307 0.000 2.910 31 T HA 0.315 4.665 4.350 -0.000 0.000 0.279 31 T C 0.945 175.817 174.700 0.287 0.000 0.989 31 T CA -0.680 61.571 62.100 0.252 0.000 0.968 31 T CB 1.223 70.228 68.868 0.229 0.000 1.135 31 T HN 0.534 nan 8.240 nan 0.000 0.562 32 E N -0.122 120.196 120.200 0.196 0.000 2.418 32 E HA -0.036 4.314 4.350 -0.000 0.000 0.197 32 E C 0.983 177.685 176.600 0.170 0.000 1.026 32 E CA 0.653 57.168 56.400 0.191 0.000 0.862 32 E CB 0.041 29.805 29.700 0.108 0.000 0.799 32 E HN 0.533 nan 8.360 nan 0.000 0.518 33 D N -0.668 119.798 120.400 0.111 0.000 2.346 33 D HA 0.146 4.786 4.640 -0.000 0.000 0.206 33 D C 0.931 177.192 176.300 -0.065 0.000 1.001 33 D CA 0.900 54.915 54.000 0.025 0.000 0.871 33 D CB 0.985 41.785 40.800 0.000 0.000 0.943 33 D HN 0.218 nan 8.370 nan 0.000 0.518 34 G N 0.062 108.821 108.800 -0.069 0.000 2.302 34 G HA2 0.077 4.037 3.960 -0.000 0.000 0.264 34 G HA3 0.077 4.037 3.960 -0.000 0.000 0.264 34 G C -1.479 173.356 174.900 -0.109 0.000 1.335 34 G CA -0.901 43.999 45.100 -0.332 0.000 0.982 34 G HN 0.038 nan 8.290 nan 0.000 0.473 35 I N 1.158 121.633 120.570 -0.158 0.000 2.353 35 I HA 0.667 4.837 4.170 -0.000 0.000 0.293 35 I C -0.270 175.820 176.117 -0.045 0.000 0.992 35 I CA -0.631 60.586 61.300 -0.137 0.000 1.268 35 I CB 1.237 39.168 38.000 -0.115 0.000 1.387 35 I HN 0.614 nan 8.210 nan 0.000 0.478 36 F N 3.863 123.684 119.950 -0.215 0.000 2.581 36 F HA 0.741 5.268 4.527 -0.000 0.000 0.311 36 F C -0.818 174.888 175.800 -0.157 0.000 1.113 36 F CA -0.618 57.283 58.000 -0.165 0.000 0.935 36 F CB 1.693 40.618 39.000 -0.125 0.000 1.232 36 F HN 0.356 nan 8.300 nan 0.000 0.445 37 S N 2.821 118.496 115.700 -0.042 0.000 2.568 37 S HA 0.850 5.320 4.470 -0.000 0.000 0.302 37 S C -1.106 173.567 174.600 0.122 0.000 1.082 37 S CA -0.798 57.360 58.200 -0.071 0.000 1.009 37 S CB 1.329 64.531 63.200 0.003 0.000 1.069 37 S HN 1.083 nan 8.310 nan 0.000 0.500 38 R N 2.812 123.325 120.500 0.021 0.000 2.518 38 R HA 0.521 4.861 4.340 -0.000 0.000 0.287 38 R C -1.752 174.416 176.300 -0.219 0.000 1.135 38 R CA -0.596 55.513 56.100 0.015 0.000 0.967 38 R CB 0.550 30.909 30.300 0.098 0.000 1.212 38 R HN 0.687 nan 8.270 nan 0.000 0.422 39 H N 2.696 121.787 119.070 0.035 0.000 2.985 39 H HA 0.565 5.121 4.556 -0.000 0.000 0.360 39 H C -1.411 173.948 175.328 0.053 0.000 1.221 39 H CA -0.922 55.147 56.048 0.035 0.000 1.121 39 H CB 2.367 32.145 29.762 0.026 0.000 1.854 39 H HN 0.404 nan 8.280 nan 0.000 0.551 40 L N 1.256 122.595 121.223 0.193 0.000 2.464 40 L HA 0.176 4.516 4.340 -0.000 0.000 0.266 40 L C 0.048 176.995 176.870 0.128 0.000 0.965 40 L CA -0.519 54.403 54.840 0.136 0.000 0.833 40 L CB 1.946 44.057 42.059 0.088 0.000 1.296 40 L HN 0.780 nan 8.230 nan 0.000 0.405 41 T N -0.958 113.670 114.554 0.123 0.000 2.933 41 T HA 0.029 4.379 4.350 -0.000 0.000 0.306 41 T C 0.714 175.463 174.700 0.083 0.000 1.045 41 T CA -0.279 61.880 62.100 0.099 0.000 1.143 41 T CB 0.654 69.581 68.868 0.098 0.000 1.003 41 T HN 0.532 nan 8.240 nan 0.000 0.540 42 E N 1.159 121.400 120.200 0.068 0.000 2.416 42 E HA 0.014 4.364 4.350 -0.000 0.000 0.189 42 E C 0.817 177.448 176.600 0.050 0.000 1.091 42 E CA -0.099 56.336 56.400 0.059 0.000 0.889 42 E CB -0.344 29.388 29.700 0.053 0.000 1.015 42 E HN 0.815 nan 8.360 nan 0.000 0.479 43 D N -1.063 119.369 120.400 0.054 0.000 2.368 43 D HA 0.069 4.709 4.640 -0.000 0.000 0.218 43 D C 0.322 176.656 176.300 0.057 0.000 1.112 43 D CA -0.349 53.681 54.000 0.050 0.000 0.834 43 D CB 0.242 41.071 40.800 0.048 0.000 0.953 43 D HN -0.077 nan 8.370 nan 0.000 0.505 44 K N -1.104 119.334 120.400 0.064 0.000 3.547 44 K HA -0.176 4.144 4.320 -0.000 0.000 0.309 44 K C 1.078 177.731 176.600 0.088 0.000 1.324 44 K CA 0.948 57.275 56.287 0.067 0.000 0.988 44 K CB -1.846 30.684 32.500 0.049 0.000 1.261 44 K HN 0.203 nan 8.250 nan 0.000 0.444 45 V N -0.904 119.070 119.914 0.100 0.000 2.591 45 V HA 0.058 4.178 4.120 -0.000 0.000 0.249 45 V C 0.990 177.181 176.094 0.162 0.000 1.053 45 V CA 1.299 63.676 62.300 0.127 0.000 1.068 45 V CB -0.282 31.613 31.823 0.120 0.000 0.689 45 V HN 0.266 nan 8.190 nan 0.000 0.462 46 L N 0.417 121.734 121.223 0.158 0.000 2.362 46 L HA 0.698 5.038 4.340 -0.000 0.000 0.275 46 L C -0.737 176.263 176.870 0.215 0.000 0.998 46 L CA -0.494 54.466 54.840 0.199 0.000 0.820 46 L CB 1.789 43.955 42.059 0.180 0.000 1.270 46 L HN 0.207 nan 8.230 nan 0.000 0.415 47 M N 4.601 124.364 119.600 0.272 0.000 2.321 47 M HA 0.807 5.287 4.480 -0.000 0.000 0.315 47 M C -1.234 175.193 176.300 0.212 0.000 1.052 47 M CA -0.421 55.017 55.300 0.231 0.000 0.936 47 M CB 1.747 34.473 32.600 0.210 0.000 1.639 47 M HN 0.757 nan 8.290 nan 0.000 0.433 48 A N 6.429 129.307 122.820 0.097 0.000 2.287 48 A HA 0.771 5.091 4.320 -0.000 0.000 0.317 48 A C -1.128 176.412 177.584 -0.073 0.000 1.220 48 A CA -0.585 51.354 52.037 -0.164 0.000 0.835 48 A CB 0.391 19.323 19.000 -0.113 0.000 1.180 48 A HN 0.899 nan 8.150 nan 0.000 0.500 49 I N 2.925 123.419 120.570 -0.127 0.000 2.436 49 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 49 I C -0.194 175.920 176.117 -0.005 0.000 1.010 49 I CA -0.183 61.120 61.300 0.006 0.000 1.098 49 I CB 1.947 39.997 38.000 0.084 0.000 1.266 49 I HN 0.746 nan 8.210 nan 0.000 0.434 50 M N 7.341 126.978 119.600 0.062 0.000 2.167 50 M HA 0.499 4.979 4.480 -0.000 0.000 0.333 50 M C -1.087 175.250 176.300 0.061 0.000 1.030 50 M CA -0.478 54.870 55.300 0.079 0.000 0.963 50 M CB 1.183 33.820 32.600 0.062 0.000 1.589 50 M HN 0.545 nan 8.290 nan 0.000 0.431 51 R N 5.720 126.246 120.500 0.043 0.000 2.435 51 R HA 0.616 4.956 4.340 -0.000 0.000 0.308 51 R C -1.859 174.400 176.300 -0.067 0.000 0.975 51 R CA -0.333 55.767 56.100 0.001 0.000 0.867 51 R CB 1.175 31.464 30.300 -0.019 0.000 1.171 51 R HN 0.807 nan 8.270 nan 0.000 0.470 52 I N 6.824 127.326 120.570 -0.113 0.000 2.448 52 I HA 0.349 4.519 4.170 -0.000 0.000 0.281 52 I C -2.282 173.734 176.117 -0.168 0.000 1.027 52 I CA -2.340 58.868 61.300 -0.153 0.000 1.111 52 I CB 2.131 40.001 38.000 -0.218 0.000 1.236 52 I HN 0.384 nan 8.210 nan 0.000 0.452 53 P HA 0.277 nan 4.420 nan 0.000 0.278 53 P C 0.337 177.509 177.300 -0.212 0.000 1.238 53 P CA -0.585 62.415 63.100 -0.167 0.000 0.794 53 P CB 1.058 32.682 31.700 -0.126 0.000 0.955 54 K N 1.467 121.716 120.400 -0.253 0.000 2.049 54 K HA -0.257 4.062 4.320 -0.000 0.000 0.219 54 K C 1.443 177.962 176.600 -0.136 0.000 1.056 54 K CA 2.402 58.535 56.287 -0.257 0.000 0.946 54 K CB -0.621 31.818 32.500 -0.102 0.000 0.723 54 K HN 0.662 nan 8.250 nan 0.000 0.453 55 D N 0.727 121.078 120.400 -0.082 0.000 2.265 55 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 55 D C 1.639 177.918 176.300 -0.035 0.000 0.977 55 D CA 1.517 55.492 54.000 -0.042 0.000 0.871 55 D CB -0.388 40.395 40.800 -0.029 0.000 0.925 55 D HN 0.300 nan 8.370 nan 0.000 0.485 56 V N -2.399 117.486 119.914 -0.048 0.000 3.623 56 V HA 0.187 4.307 4.120 -0.000 0.000 0.271 56 V C 0.488 176.564 176.094 -0.031 0.000 1.248 56 V CA -0.292 61.998 62.300 -0.017 0.000 1.156 56 V CB -0.537 31.294 31.823 0.014 0.000 0.870 56 V HN -0.091 nan 8.190 nan 0.000 0.453 57 L N 0.815 121.990 121.223 -0.079 0.000 2.282 57 L HA 0.535 4.875 4.340 -0.000 0.000 0.288 57 L C 1.542 178.372 176.870 -0.066 0.000 1.033 57 L CA 0.373 55.140 54.840 -0.121 0.000 0.807 57 L CB 1.241 43.174 42.059 -0.211 0.000 1.209 57 L HN 0.150 nan 8.230 nan 0.000 0.423 58 S N 2.140 117.806 115.700 -0.057 0.000 2.419 58 S HA -0.081 4.389 4.470 -0.000 0.000 0.235 58 S C 0.498 175.083 174.600 -0.024 0.000 1.019 58 S CA 1.157 59.341 58.200 -0.027 0.000 0.982 58 S CB -0.095 63.096 63.200 -0.016 0.000 0.789 58 S HN 0.643 nan 8.310 nan 0.000 0.490 59 E N -1.128 119.051 120.200 -0.035 0.000 2.397 59 E HA 0.341 4.691 4.350 -0.000 0.000 0.293 59 E C -2.166 174.451 176.600 0.029 0.000 0.930 59 E CA -0.476 55.916 56.400 -0.013 0.000 0.793 59 E CB 1.307 30.986 29.700 -0.034 0.000 1.259 59 E HN 0.184 nan 8.360 nan 0.000 0.406 60 Y N 2.338 122.577 120.300 -0.102 0.000 2.362 60 Y HA 0.536 5.086 4.550 -0.000 0.000 0.326 60 Y C -1.586 174.272 175.900 -0.071 0.000 1.083 60 Y CA -0.375 57.664 58.100 -0.101 0.000 1.073 60 Y CB 2.031 40.438 38.460 -0.089 0.000 1.211 60 Y HN 0.338 nan 8.280 nan 0.000 0.433 61 S N 7.213 122.548 115.700 -0.608 0.000 2.566 61 S HA 0.788 5.258 4.470 -0.000 0.000 0.273 61 S C -1.440 172.860 174.600 -0.500 0.000 1.157 61 S CA -0.560 57.383 58.200 -0.428 0.000 0.938 61 S CB 0.470 63.537 63.200 -0.221 0.000 1.087 61 S HN 0.780 nan 8.310 nan 0.000 0.474 62 I N 1.013 121.360 120.570 -0.371 0.000 2.828 62 I HA 0.673 4.843 4.170 -0.000 0.000 0.302 62 I C -0.071 175.960 176.117 -0.144 0.000 1.101 62 I CA -0.841 60.297 61.300 -0.270 0.000 1.031 62 I CB 1.947 39.809 38.000 -0.229 0.000 1.231 62 I HN 0.369 nan 8.210 nan 0.000 0.427 63 D N 1.769 122.103 120.400 -0.109 0.000 2.162 63 D HA 0.090 4.730 4.640 -0.000 0.000 0.205 63 D C 0.405 176.682 176.300 -0.038 0.000 0.964 63 D CA 1.164 55.125 54.000 -0.065 0.000 0.847 63 D CB 0.541 41.307 40.800 -0.056 0.000 0.988 63 D HN 0.520 nan 8.370 nan 0.000 0.480 64 S N -0.950 114.732 115.700 -0.030 0.000 2.547 64 S HA 0.407 4.877 4.470 -0.000 0.000 0.270 64 S C -2.775 171.842 174.600 0.028 0.000 1.150 64 S CA -1.110 57.091 58.200 0.002 0.000 0.850 64 S CB 1.903 65.105 63.200 0.004 0.000 1.118 64 S HN -0.283 nan 8.310 nan 0.000 0.461 65 P HA 0.294 nan 4.420 nan 0.000 0.267 65 P C -0.838 176.519 177.300 0.096 0.000 1.209 65 P CA 0.178 63.338 63.100 0.100 0.000 0.763 65 P CB 0.762 32.520 31.700 0.097 0.000 0.816 66 T N 1.042 115.682 114.554 0.144 0.000 2.865 66 T HA 0.647 4.997 4.350 -0.000 0.000 0.294 66 T C -0.869 173.933 174.700 0.171 0.000 1.119 66 T CA -0.514 61.667 62.100 0.134 0.000 1.007 66 T CB 0.958 69.894 68.868 0.114 0.000 1.225 66 T HN 0.332 nan 8.240 nan 0.000 0.515 67 S N 0.800 116.566 115.700 0.110 0.000 2.600 67 S HA 0.853 5.323 4.470 -0.000 0.000 0.300 67 S C -0.623 174.050 174.600 0.122 0.000 1.087 67 S CA -0.518 57.718 58.200 0.060 0.000 0.965 67 S CB 1.289 64.466 63.200 -0.038 0.000 1.089 67 S HN 1.226 nan 8.310 nan 0.000 0.496 68 V N -0.574 119.412 119.914 0.120 0.000 2.789 68 V HA 0.721 4.841 4.120 -0.000 0.000 0.311 68 V C -0.847 175.295 176.094 0.079 0.000 1.073 68 V CA -0.874 61.508 62.300 0.137 0.000 0.921 68 V CB 1.825 33.792 31.823 0.240 0.000 1.009 68 V HN 0.935 nan 8.190 nan 0.000 0.426 69 K N 4.376 124.819 120.400 0.071 0.000 2.334 69 K HA 0.546 4.866 4.320 -0.000 0.000 0.265 69 K C -1.169 175.465 176.600 0.056 0.000 1.039 69 K CA -0.471 55.850 56.287 0.057 0.000 0.920 69 K CB 1.205 33.734 32.500 0.049 0.000 1.160 69 K HN 0.870 nan 8.250 nan 0.000 0.451 70 L N 5.298 126.550 121.223 0.048 0.000 2.268 70 L HA 0.141 4.481 4.340 -0.000 0.000 0.289 70 L C 0.555 177.437 176.870 0.020 0.000 1.064 70 L CA -0.855 54.010 54.840 0.041 0.000 0.824 70 L CB 0.606 42.688 42.059 0.039 0.000 1.202 70 L HN 0.585 nan 8.230 nan 0.000 0.433 71 D N 2.301 122.716 120.400 0.025 0.000 2.398 71 D HA 0.052 4.692 4.640 -0.000 0.000 0.247 71 D C 1.201 177.506 176.300 0.008 0.000 1.227 71 D CA -0.694 53.315 54.000 0.015 0.000 0.980 71 D CB 0.887 41.700 40.800 0.021 0.000 1.106 71 D HN 0.102 nan 8.370 nan 0.000 0.493 72 V N 0.015 119.930 119.914 0.003 0.000 2.380 72 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 72 V C 2.561 178.659 176.094 0.007 0.000 1.063 72 V CA 2.389 64.688 62.300 -0.001 0.000 1.055 72 V CB -0.842 30.981 31.823 -0.000 0.000 0.657 72 V HN 0.720 nan 8.190 nan 0.000 0.455 73 S N -0.546 115.163 115.700 0.014 0.000 2.356 73 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 73 S C 2.245 176.862 174.600 0.028 0.000 1.032 73 S CA 1.983 60.195 58.200 0.020 0.000 1.005 73 S CB -0.256 62.957 63.200 0.023 0.000 0.867 73 S HN 0.636 nan 8.310 nan 0.000 0.449 74 S N 0.674 116.394 115.700 0.034 0.000 2.382 74 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 74 S C 1.895 176.523 174.600 0.047 0.000 1.027 74 S CA 1.264 59.492 58.200 0.048 0.000 0.991 74 S CB -0.430 62.802 63.200 0.054 0.000 0.823 74 S HN 0.419 nan 8.310 nan 0.000 0.469 75 V N 2.403 122.334 119.914 0.028 0.000 2.261 75 V HA -0.210 3.909 4.120 -0.000 0.000 0.246 75 V C 2.313 178.422 176.094 0.025 0.000 1.047 75 V CA 1.597 63.908 62.300 0.019 0.000 1.015 75 V CB -0.590 31.229 31.823 -0.007 0.000 0.642 75 V HN 0.446 nan 8.190 nan 0.000 0.446 76 K N 0.227 120.637 120.400 0.018 0.000 2.103 76 K HA -0.275 4.045 4.320 -0.000 0.000 0.207 76 K C 2.228 178.842 176.600 0.023 0.000 1.048 76 K CA 1.795 58.090 56.287 0.014 0.000 0.930 76 K CB -0.249 32.256 32.500 0.009 0.000 0.716 76 K HN 0.394 nan 8.250 nan 0.000 0.444 77 K N 1.372 121.795 120.400 0.037 0.000 2.026 77 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 77 K C 2.035 178.677 176.600 0.070 0.000 1.048 77 K CA 1.034 57.350 56.287 0.048 0.000 0.929 77 K CB -0.068 32.466 32.500 0.057 0.000 0.713 77 K HN 0.006 nan 8.250 nan 0.000 0.439 78 I N 0.758 121.385 120.570 0.096 0.000 2.179 78 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 78 I C 2.069 178.289 176.117 0.173 0.000 1.088 78 I CA 1.144 62.545 61.300 0.168 0.000 1.357 78 I CB -0.132 37.973 38.000 0.175 0.000 1.051 78 I HN 0.161 nan 8.210 nan 0.000 0.409 79 L N 0.216 121.492 121.223 0.088 0.000 2.217 79 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 79 L C 2.742 179.575 176.870 -0.061 0.000 1.107 79 L CA 1.252 56.106 54.840 0.024 0.000 0.783 79 L CB -0.584 41.480 42.059 0.007 0.000 0.919 79 L HN 0.372 nan 8.230 nan 0.000 0.442 80 S N -0.302 115.380 115.700 -0.031 0.000 2.400 80 S HA -0.241 4.229 4.470 -0.000 0.000 0.232 80 S C 1.719 176.263 174.600 -0.093 0.000 1.025 80 S CA 1.104 59.273 58.200 -0.051 0.000 0.993 80 S CB -0.272 62.916 63.200 -0.019 0.000 0.808 80 S HN 0.332 nan 8.310 nan 0.000 0.478 81 K N 1.525 121.870 120.400 -0.092 0.000 2.500 81 K HA 0.497 4.817 4.320 -0.000 0.000 0.206 81 K C 0.252 176.589 176.600 -0.438 0.000 1.034 81 K CA 0.033 56.240 56.287 -0.134 0.000 1.179 81 K CB 0.330 32.833 32.500 0.006 0.000 0.884 81 K HN 0.510 nan 8.250 nan 0.000 0.493 82 A N 0.383 122.793 122.820 -0.683 0.000 2.351 82 A HA 0.467 4.787 4.320 -0.000 0.000 0.257 82 A C -0.086 177.017 177.584 -0.801 0.000 1.087 82 A CA -0.121 51.059 52.037 -1.429 0.000 0.798 82 A CB 0.896 19.372 19.000 -0.874 0.000 1.033 82 A HN 0.137 nan 8.150 nan 0.000 0.488 83 S N -0.826 114.432 115.700 -0.737 0.000 2.547 83 S HA 0.444 4.914 4.470 -0.000 0.000 0.270 83 S C 0.584 175.147 174.600 -0.061 0.000 1.150 83 S CA 0.150 58.200 58.200 -0.249 0.000 0.850 83 S CB 1.159 64.276 63.200 -0.137 0.000 1.118 83 S HN 1.586 nan 8.310 nan 0.000 0.461 84 S N 2.066 117.745 115.700 -0.036 0.000 2.575 84 S HA 0.261 4.731 4.470 -0.000 0.000 0.215 84 S C 0.433 175.052 174.600 0.032 0.000 0.966 84 S CA -0.203 58.001 58.200 0.007 0.000 0.911 84 S CB -0.396 62.792 63.200 -0.020 0.000 0.780 84 S HN 0.653 nan 8.310 nan 0.000 0.514 85 K N 2.333 122.753 120.400 0.033 0.000 2.344 85 K HA 0.098 4.418 4.320 -0.000 0.000 0.260 85 K C -0.052 176.587 176.600 0.065 0.000 0.988 85 K CA 0.016 56.327 56.287 0.040 0.000 0.909 85 K CB 0.257 32.777 32.500 0.033 0.000 0.968 85 K HN 0.247 nan 8.250 nan 0.000 0.505 86 K N 1.201 121.632 120.400 0.052 0.000 2.312 86 K HA 0.424 4.744 4.320 -0.000 0.000 0.287 86 K C -0.409 176.228 176.600 0.060 0.000 1.062 86 K CA -0.310 56.012 56.287 0.058 0.000 0.934 86 K CB 1.154 33.680 32.500 0.044 0.000 1.027 86 K HN 0.648 nan 8.250 nan 0.000 0.478 87 A N 2.371 125.235 122.820 0.073 0.000 2.602 87 A HA 0.638 4.957 4.320 -0.000 0.000 0.290 87 A C -1.004 176.612 177.584 0.053 0.000 1.114 87 A CA -0.724 51.353 52.037 0.066 0.000 0.683 87 A CB 1.700 20.755 19.000 0.092 0.000 1.281 87 A HN 0.513 nan 8.150 nan 0.000 0.416 88 T N 1.458 116.031 114.554 0.032 0.000 2.855 88 T HA 0.594 4.943 4.350 -0.000 0.000 0.281 88 T C -0.549 174.136 174.700 -0.025 0.000 1.007 88 T CA -0.232 61.877 62.100 0.016 0.000 1.009 88 T CB 0.730 69.607 68.868 0.014 0.000 0.983 88 T HN 0.406 nan 8.240 nan 0.000 0.455 89 I N 2.651 123.187 120.570 -0.056 0.000 2.378 89 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 89 I C 0.344 176.438 176.117 -0.037 0.000 0.992 89 I CA -0.686 60.519 61.300 -0.159 0.000 1.154 89 I CB 1.595 39.262 38.000 -0.554 0.000 1.315 89 I HN 0.668 nan 8.210 nan 0.000 0.448 90 E N 6.689 126.852 120.200 -0.061 0.000 2.113 90 E HA 0.442 4.792 4.350 -0.000 0.000 0.273 90 E C -1.575 174.997 176.600 -0.047 0.000 0.924 90 E CA -0.616 55.764 56.400 -0.032 0.000 0.764 90 E CB 2.058 31.735 29.700 -0.039 0.000 1.104 90 E HN 0.502 nan 8.360 nan 0.000 0.406 91 L N 4.556 125.778 121.223 -0.003 0.000 2.325 91 L HA 0.497 4.837 4.340 -0.000 0.000 0.281 91 L C -0.804 176.038 176.870 -0.047 0.000 1.004 91 L CA -0.204 54.634 54.840 -0.003 0.000 0.823 91 L CB 1.593 43.718 42.059 0.110 0.000 1.236 91 L HN 0.549 nan 8.230 nan 0.000 0.415 92 T N -0.123 114.397 114.554 -0.058 0.000 2.907 92 T HA 0.401 4.751 4.350 -0.000 0.000 0.292 92 T C -0.452 174.198 174.700 -0.083 0.000 1.043 92 T CA -0.830 61.215 62.100 -0.092 0.000 1.003 92 T CB 1.810 70.639 68.868 -0.066 0.000 1.084 92 T HN 0.614 nan 8.240 nan 0.000 0.483 93 E N 1.380 121.503 120.200 -0.129 0.000 2.344 93 E HA 0.387 4.737 4.350 -0.000 0.000 0.270 93 E C 0.127 176.705 176.600 -0.036 0.000 1.021 93 E CA -0.244 56.104 56.400 -0.088 0.000 0.887 93 E CB 0.628 30.251 29.700 -0.128 0.000 0.997 93 E HN 0.831 nan 8.360 nan 0.000 0.429 94 T N 0.404 114.959 114.554 0.002 0.000 2.883 94 T HA 0.216 4.566 4.350 -0.000 0.000 0.284 94 T C 0.549 175.256 174.700 0.012 0.000 1.041 94 T CA -0.844 61.266 62.100 0.016 0.000 1.007 94 T CB 1.088 69.989 68.868 0.055 0.000 1.220 94 T HN 0.195 nan 8.240 nan 0.000 0.552 95 D N 0.802 121.207 120.400 0.008 0.000 2.144 95 D HA -0.056 4.584 4.640 -0.000 0.000 0.199 95 D C 2.121 178.426 176.300 0.009 0.000 0.984 95 D CA 1.945 55.946 54.000 0.003 0.000 0.834 95 D CB -0.225 40.572 40.800 -0.005 0.000 0.955 95 D HN 0.673 nan 8.370 nan 0.000 0.465 96 S N -1.853 113.855 115.700 0.014 0.000 2.540 96 S HA 0.482 4.952 4.470 -0.000 0.000 0.218 96 S C 1.136 175.758 174.600 0.038 0.000 0.977 96 S CA 0.468 58.678 58.200 0.018 0.000 0.918 96 S CB 1.334 64.537 63.200 0.004 0.000 0.806 96 S HN 0.315 nan 8.310 nan 0.000 0.496 97 G N 0.985 109.814 108.800 0.048 0.000 2.060 97 G HA2 0.210 4.170 3.960 -0.000 0.000 0.060 97 G HA3 0.210 4.170 3.960 -0.000 0.000 0.060 97 G C -1.522 173.420 174.900 0.069 0.000 0.724 97 G CA -0.478 44.660 45.100 0.063 0.000 1.129 97 G HN 0.337 nan 8.290 nan 0.000 0.374 98 L N 0.658 121.936 121.223 0.092 0.000 2.371 98 L HA 0.720 5.060 4.340 -0.000 0.000 0.262 98 L C -0.539 176.395 176.870 0.107 0.000 1.006 98 L CA -0.898 53.993 54.840 0.084 0.000 0.818 98 L CB 2.591 44.709 42.059 0.098 0.000 1.354 98 L HN 0.499 nan 8.230 nan 0.000 0.415 99 K N 2.676 123.115 120.400 0.064 0.000 2.413 99 K HA 0.630 4.950 4.320 -0.000 0.000 0.257 99 K C -1.621 174.949 176.600 -0.050 0.000 0.946 99 K CA -0.428 55.868 56.287 0.014 0.000 0.823 99 K CB 1.436 33.967 32.500 0.052 0.000 1.109 99 K HN 0.541 nan 8.250 nan 0.000 0.427 100 I N 6.065 126.575 120.570 -0.101 0.000 2.389 100 I HA 0.337 4.507 4.170 -0.000 0.000 0.288 100 I C -0.431 175.609 176.117 -0.128 0.000 0.999 100 I CA -0.878 60.364 61.300 -0.096 0.000 1.129 100 I CB 1.617 39.588 38.000 -0.048 0.000 1.288 100 I HN 0.490 nan 8.210 nan 0.000 0.444 101 I N 7.233 127.737 120.570 -0.111 0.000 2.339 101 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 101 I C -0.255 175.821 176.117 -0.068 0.000 0.994 101 I CA -0.331 60.915 61.300 -0.091 0.000 1.191 101 I CB 1.239 39.195 38.000 -0.074 0.000 1.343 101 I HN 0.381 nan 8.210 nan 0.000 0.458 102 I N 6.872 127.421 120.570 -0.035 0.000 2.312 102 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 102 I C 0.198 176.319 176.117 0.006 0.000 1.008 102 I CA -0.505 60.796 61.300 0.001 0.000 1.226 102 I CB 0.974 39.019 38.000 0.074 0.000 1.371 102 I HN 0.580 nan 8.210 nan 0.000 0.468 103 R N 5.715 126.219 120.500 0.006 0.000 2.363 103 R HA 0.274 4.614 4.340 -0.000 0.000 0.297 103 R C -0.698 175.616 176.300 0.023 0.000 1.208 103 R CA -0.736 55.371 56.100 0.011 0.000 1.121 103 R CB 0.510 30.811 30.300 0.002 0.000 1.124 103 R HN 0.634 nan 8.270 nan 0.000 0.561 104 D N 2.282 122.701 120.400 0.032 0.000 2.371 104 D HA -0.217 4.423 4.640 -0.000 0.000 0.231 104 D C 0.581 176.897 176.300 0.027 0.000 1.283 104 D CA 0.630 54.651 54.000 0.035 0.000 0.884 104 D CB 0.783 41.602 40.800 0.032 0.000 1.235 104 D HN 0.732 nan 8.370 nan 0.000 0.503 105 E N -0.080 120.137 120.200 0.029 0.000 2.042 105 E HA -0.038 4.311 4.350 -0.000 0.000 0.189 105 E C 0.236 176.846 176.600 0.018 0.000 0.974 105 E CA 0.554 56.968 56.400 0.023 0.000 0.806 105 E CB -0.087 29.627 29.700 0.024 0.000 0.769 105 E HN 0.331 nan 8.360 nan 0.000 0.451 106 K N 0.710 121.120 120.400 0.017 0.000 2.211 106 K HA 0.215 4.535 4.320 -0.000 0.000 0.275 106 K C -0.305 176.301 176.600 0.011 0.000 1.024 106 K CA 0.476 56.770 56.287 0.013 0.000 0.887 106 K CB 1.455 33.962 32.500 0.011 0.000 1.084 106 K HN 0.402 nan 8.250 nan 0.000 0.463 107 S N 1.067 116.773 115.700 0.009 0.000 1.935 107 S HA -0.183 4.287 4.470 -0.000 0.000 0.248 107 S C 1.255 175.860 174.600 0.008 0.000 1.122 107 S CA 1.433 59.638 58.200 0.007 0.000 1.319 107 S CB -1.858 61.346 63.200 0.007 0.000 1.625 107 S HN 1.185 nan 8.310 nan 0.000 0.569 108 G N 2.036 110.842 108.800 0.009 0.000 2.530 108 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.247 108 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.247 108 G C 1.024 175.929 174.900 0.007 0.000 1.067 108 G CA 1.390 46.495 45.100 0.009 0.000 0.650 108 G HN 2.227 nan 8.290 nan 0.000 0.531 109 A N 0.255 123.079 122.820 0.006 0.000 2.280 109 A HA 0.678 4.998 4.320 -0.000 0.000 0.268 109 A C 0.506 178.092 177.584 0.004 0.000 1.111 109 A CA 0.898 52.937 52.037 0.004 0.000 0.814 109 A CB 0.389 19.391 19.000 0.004 0.000 1.093 109 A HN 1.188 nan 8.150 nan 0.000 0.498 110 K N 0.083 120.483 120.400 -0.001 0.000 2.513 110 K HA 0.561 4.881 4.320 -0.000 0.000 0.251 110 K C -0.986 175.607 176.600 -0.012 0.000 0.939 110 K CA -0.402 55.882 56.287 -0.006 0.000 0.793 110 K CB 1.768 34.261 32.500 -0.012 0.000 1.241 110 K HN 0.667 nan 8.250 nan 0.000 0.431 111 S N 1.053 116.744 115.700 -0.014 0.000 2.608 111 S HA 0.491 4.961 4.470 -0.000 0.000 0.291 111 S C -0.403 174.159 174.600 -0.063 0.000 1.146 111 S CA -0.526 57.658 58.200 -0.027 0.000 1.043 111 S CB 1.501 64.695 63.200 -0.012 0.000 1.037 111 S HN 0.515 nan 8.310 nan 0.000 0.520 112 T N 2.594 117.080 114.554 -0.113 0.000 2.786 112 T HA 0.462 4.812 4.350 -0.000 0.000 0.283 112 T C -0.277 174.239 174.700 -0.307 0.000 0.992 112 T CA -0.415 61.536 62.100 -0.248 0.000 0.954 112 T CB 0.340 68.984 68.868 -0.373 0.000 0.934 112 T HN 0.613 nan 8.240 nan 0.000 0.440 113 I N 3.834 124.255 120.570 -0.248 0.000 2.312 113 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 113 I C -0.629 175.347 176.117 -0.235 0.000 1.031 113 I CA -0.770 60.437 61.300 -0.155 0.000 1.293 113 I CB 0.461 38.452 38.000 -0.015 0.000 1.403 113 I HN 0.558 nan 8.210 nan 0.000 0.484 114 Y N 6.674 126.995 120.300 0.036 0.000 2.336 114 Y HA 0.371 4.921 4.550 -0.000 0.000 0.335 114 Y C 0.269 176.192 175.900 0.039 0.000 1.046 114 Y CA -0.493 57.626 58.100 0.031 0.000 1.198 114 Y CB 0.680 39.153 38.460 0.022 0.000 1.182 114 Y HN 0.295 nan 8.280 nan 0.000 0.502 115 I N 4.114 124.800 120.570 0.193 0.000 2.406 115 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 115 I C -0.425 175.762 176.117 0.116 0.000 0.999 115 I CA -1.420 59.960 61.300 0.132 0.000 1.124 115 I CB 1.710 39.778 38.000 0.113 0.000 1.289 115 I HN 0.488 nan 8.210 nan 0.000 0.441 116 K N 4.850 125.303 120.400 0.089 0.000 2.248 116 K HA 0.731 5.051 4.320 -0.000 0.000 0.281 116 K C -0.496 176.140 176.600 0.061 0.000 1.054 116 K CA -0.188 56.139 56.287 0.066 0.000 0.903 116 K CB 1.575 34.105 32.500 0.049 0.000 1.077 116 K HN 0.755 nan 8.250 nan 0.000 0.474 117 A N 3.245 126.100 122.820 0.059 0.000 2.520 117 A HA 0.339 4.659 4.320 -0.000 0.000 0.298 117 A C -1.214 176.400 177.584 0.051 0.000 1.051 117 A CA -0.906 51.166 52.037 0.059 0.000 0.690 117 A CB 0.968 20.015 19.000 0.078 0.000 1.281 117 A HN 0.709 nan 8.150 nan 0.000 0.402 118 E N 1.965 122.193 120.200 0.046 0.000 2.313 118 E HA 0.325 4.674 4.350 -0.000 0.000 0.276 118 E C -0.266 176.363 176.600 0.048 0.000 1.031 118 E CA -0.688 55.736 56.400 0.040 0.000 0.857 118 E CB 0.940 30.660 29.700 0.034 0.000 1.040 118 E HN 0.392 nan 8.360 nan 0.000 0.408 119 K N 1.218 121.644 120.400 0.044 0.000 2.102 119 K HA 0.566 4.886 4.320 -0.000 0.000 0.244 119 K C 0.315 176.940 176.600 0.042 0.000 1.021 119 K CA -0.461 55.856 56.287 0.050 0.000 0.913 119 K CB 1.164 33.689 32.500 0.042 0.000 1.062 119 K HN 0.709 nan 8.250 nan 0.000 0.485 120 G N -0.380 108.447 108.800 0.044 0.000 2.731 120 G HA2 0.283 4.243 3.960 -0.000 0.000 0.309 120 G HA3 0.283 4.243 3.960 -0.000 0.000 0.309 120 G C -1.397 173.523 174.900 0.033 0.000 1.273 120 G CA -0.534 44.586 45.100 0.032 0.000 0.798 120 G HN 0.354 nan 8.290 nan 0.000 0.509 121 Q N -0.365 119.450 119.800 0.025 0.000 2.245 121 Q HA 0.499 4.839 4.340 -0.000 0.000 0.256 121 Q C -0.527 175.486 176.000 0.021 0.000 0.942 121 Q CA -0.694 55.126 55.803 0.027 0.000 0.896 121 Q CB 2.829 31.581 28.738 0.024 0.000 1.272 121 Q HN 0.346 nan 8.270 nan 0.000 0.442 122 V N 3.737 123.671 119.914 0.033 0.000 2.572 122 V HA -0.018 4.102 4.120 -0.000 0.000 0.291 122 V C 0.183 176.308 176.094 0.051 0.000 1.039 122 V CA 0.273 62.590 62.300 0.028 0.000 1.055 122 V CB 0.606 32.468 31.823 0.065 0.000 0.969 122 V HN 0.737 nan 8.190 nan 0.000 0.482 123 E N 5.240 125.471 120.200 0.051 0.000 2.312 123 E HA 0.454 4.804 4.350 -0.000 0.000 0.259 123 E C -0.788 175.982 176.600 0.284 0.000 1.122 123 E CA -0.804 55.666 56.400 0.117 0.000 0.922 123 E CB 1.187 30.937 29.700 0.083 0.000 1.109 123 E HN 0.595 nan 8.360 nan 0.000 0.442 124 Q N 0.169 120.085 119.800 0.193 0.000 2.378 124 Q HA 0.373 4.713 4.340 -0.000 0.000 0.276 124 Q C -1.642 174.288 176.000 -0.116 0.000 1.083 124 Q CA -1.025 54.830 55.803 0.086 0.000 0.856 124 Q CB 1.497 30.234 28.738 -0.002 0.000 1.383 124 Q HN 0.482 nan 8.270 nan 0.000 0.458 125 L N 1.523 122.474 121.223 -0.453 0.000 2.268 125 L HA 0.384 4.724 4.340 -0.000 0.000 0.289 125 L C -0.482 176.217 176.870 -0.285 0.000 1.064 125 L CA 0.550 55.059 54.840 -0.553 0.000 0.824 125 L CB 0.645 42.174 42.059 -0.882 0.000 1.202 125 L HN 0.685 nan 8.230 nan 0.000 0.433 126 T N 4.842 119.275 114.554 -0.202 0.000 3.005 126 T HA 0.263 4.613 4.350 -0.000 0.000 0.323 126 T C -0.033 174.541 174.700 -0.210 0.000 1.131 126 T CA -0.518 61.480 62.100 -0.171 0.000 0.977 126 T CB -0.383 68.407 68.868 -0.129 0.000 1.055 126 T HN 0.608 nan 8.240 nan 0.000 0.562 127 E N 5.361 125.436 120.200 -0.209 0.000 2.167 127 E HA 0.248 4.598 4.350 -0.000 0.000 0.284 127 E C -2.224 174.186 176.600 -0.316 0.000 1.016 127 E CA -2.028 54.226 56.400 -0.245 0.000 0.817 127 E CB 1.017 30.649 29.700 -0.115 0.000 1.080 127 E HN 0.522 nan 8.360 nan 0.000 0.397 128 P HA -0.111 nan 4.420 nan 0.000 0.255 128 P C -0.396 176.738 177.300 -0.277 0.000 1.151 128 P CA 0.611 63.373 63.100 -0.564 0.000 0.767 128 P CB 0.173 31.178 31.700 -1.159 0.000 0.736 129 K N 2.115 122.418 120.400 -0.162 0.000 3.233 129 K HA 0.232 4.552 4.320 -0.000 0.000 0.283 129 K C -0.213 176.371 176.600 -0.028 0.000 1.209 129 K CA -0.032 56.211 56.287 -0.074 0.000 1.197 129 K CB -0.057 32.405 32.500 -0.064 0.000 1.431 129 K HN 0.203 nan 8.250 nan 0.000 0.326 130 V N 1.695 121.613 119.914 0.006 0.000 2.686 130 V HA 0.242 4.362 4.120 -0.000 0.000 0.306 130 V C -1.410 174.762 176.094 0.129 0.000 1.065 130 V CA -1.093 61.246 62.300 0.065 0.000 0.894 130 V CB 2.027 33.900 31.823 0.083 0.000 1.004 130 V HN 0.421 nan 8.190 nan 0.000 0.424 131 N N 6.114 124.871 118.700 0.096 0.000 2.408 131 N HA 0.561 5.301 4.740 -0.000 0.000 0.280 131 N C -0.882 174.672 175.510 0.074 0.000 1.002 131 N CA -0.373 52.736 53.050 0.098 0.000 0.907 131 N CB 2.225 40.748 38.487 0.059 0.000 1.161 131 N HN 0.482 nan 8.380 nan 0.000 0.488 132 L N 1.126 122.392 121.223 0.072 0.000 2.375 132 L HA 0.401 4.741 4.340 -0.000 0.000 0.271 132 L C 1.691 178.543 176.870 -0.031 0.000 1.107 132 L CA -0.567 54.295 54.840 0.037 0.000 0.806 132 L CB 0.856 42.947 42.059 0.053 0.000 1.146 132 L HN 0.563 nan 8.230 nan 0.000 0.447 133 A N 3.097 125.877 122.820 -0.066 0.000 1.865 133 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 133 A C 0.872 178.359 177.584 -0.162 0.000 1.191 133 A CA 1.079 53.056 52.037 -0.100 0.000 0.623 133 A CB -0.288 18.652 19.000 -0.101 0.000 0.826 133 A HN 0.410 nan 8.150 nan 0.000 0.444 134 V N 0.518 120.236 119.914 -0.327 0.000 2.439 134 V HA 0.367 4.487 4.120 -0.000 0.000 0.282 134 V C -0.297 175.686 176.094 -0.185 0.000 1.039 134 V CA -0.502 61.569 62.300 -0.382 0.000 0.913 134 V CB 0.972 32.217 31.823 -0.963 0.000 0.983 134 V HN 0.539 nan 8.190 nan 0.000 0.460 135 N N 3.250 121.942 118.700 -0.013 0.000 2.310 135 N HA 0.775 5.515 4.740 -0.000 0.000 0.292 135 N C -1.456 174.167 175.510 0.187 0.000 1.049 135 N CA -0.559 52.508 53.050 0.028 0.000 0.849 135 N CB 2.101 40.585 38.487 -0.006 0.000 1.532 135 N HN 0.653 nan 8.380 nan 0.000 0.479 136 F N -0.444 119.522 119.950 0.027 0.000 2.678 136 F HA 0.593 5.120 4.527 -0.000 0.000 0.308 136 F C -1.713 174.102 175.800 0.025 0.000 1.118 136 F CA -0.696 57.326 58.000 0.037 0.000 0.959 136 F CB 1.356 40.398 39.000 0.070 0.000 1.305 136 F HN 0.101 nan 8.300 nan 0.000 0.443 137 T N 1.770 116.462 114.554 0.230 0.000 2.841 137 T HA 0.665 5.015 4.350 -0.000 0.000 0.285 137 T C -0.662 174.151 174.700 0.187 0.000 0.991 137 T CA -0.537 61.621 62.100 0.096 0.000 0.966 137 T CB 1.752 70.641 68.868 0.035 0.000 0.962 137 T HN 1.002 nan 8.240 nan 0.000 0.438 138 T N 1.326 115.969 114.554 0.148 0.000 2.587 138 T HA 0.581 4.931 4.350 -0.000 0.000 0.282 138 T C -1.486 173.252 174.700 0.065 0.000 1.018 138 T CA -0.515 61.663 62.100 0.130 0.000 1.120 138 T CB 1.227 70.210 68.868 0.193 0.000 1.538 138 T HN 0.758 nan 8.240 nan 0.000 0.480 139 D N -0.506 119.930 120.400 0.059 0.000 2.592 139 D HA 0.344 4.984 4.640 -0.000 0.000 0.259 139 D C 1.005 177.318 176.300 0.023 0.000 1.144 139 D CA -0.553 53.465 54.000 0.030 0.000 1.080 139 D CB 0.250 41.066 40.800 0.027 0.000 1.225 139 D HN 0.518 nan 8.370 nan 0.000 0.619 140 E N 0.138 120.343 120.200 0.008 0.000 2.106 140 E HA -0.169 4.180 4.350 -0.000 0.000 0.192 140 E C 1.419 178.017 176.600 -0.003 0.000 0.984 140 E CA 1.000 57.395 56.400 -0.009 0.000 0.806 140 E CB -0.249 29.449 29.700 -0.002 0.000 0.750 140 E HN 0.357 nan 8.360 nan 0.000 0.458 141 S N 0.248 115.954 115.700 0.010 0.000 2.365 141 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 141 S C 2.094 176.710 174.600 0.027 0.000 1.039 141 S CA 1.421 59.629 58.200 0.013 0.000 1.033 141 S CB -0.274 62.937 63.200 0.017 0.000 0.887 141 S HN 0.212 nan 8.310 nan 0.000 0.447 142 V N 1.952 121.893 119.914 0.046 0.000 2.295 142 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 142 V C 2.177 178.326 176.094 0.092 0.000 1.049 142 V CA 1.664 64.006 62.300 0.071 0.000 1.024 142 V CB -0.695 31.183 31.823 0.091 0.000 0.648 142 V HN 0.425 nan 8.190 nan 0.000 0.447 143 L N 0.001 121.277 121.223 0.088 0.000 2.083 143 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 143 L C 2.475 179.376 176.870 0.051 0.000 1.083 143 L CA 1.485 56.388 54.840 0.104 0.000 0.752 143 L CB -0.757 41.301 42.059 -0.001 0.000 0.899 143 L HN 0.398 nan 8.230 nan 0.000 0.433 144 N N -0.060 118.638 118.700 -0.004 0.000 2.166 144 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 144 N C 1.832 177.347 175.510 0.007 0.000 1.019 144 N CA 1.328 54.364 53.050 -0.024 0.000 0.856 144 N CB 0.086 38.554 38.487 -0.032 0.000 0.993 144 N HN 0.123 nan 8.380 nan 0.000 0.426 145 V N 1.542 121.473 119.914 0.029 0.000 2.427 145 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 145 V C 2.262 178.375 176.094 0.032 0.000 1.051 145 V CA 1.136 63.451 62.300 0.026 0.000 1.048 145 V CB -0.253 31.595 31.823 0.041 0.000 0.666 145 V HN 0.228 nan 8.190 nan 0.000 0.456 146 I N 0.433 121.063 120.570 0.100 0.000 2.286 146 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 146 I C 2.687 178.881 176.117 0.128 0.000 1.104 146 I CA 1.282 62.663 61.300 0.135 0.000 1.397 146 I CB -0.626 37.505 38.000 0.220 0.000 1.072 146 I HN 0.256 nan 8.210 nan 0.000 0.417 147 A N 0.824 123.788 122.820 0.239 0.000 1.948 147 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 147 A C 2.440 180.051 177.584 0.046 0.000 1.177 147 A CA 2.202 54.373 52.037 0.224 0.000 0.636 147 A CB -0.738 18.301 19.000 0.065 0.000 0.815 147 A HN 0.461 nan 8.150 nan 0.000 0.449 148 A N -0.936 121.872 122.820 -0.019 0.000 2.030 148 A HA 0.059 4.379 4.320 -0.000 0.000 0.215 148 A C 1.667 179.161 177.584 -0.149 0.000 1.164 148 A CA 1.297 53.293 52.037 -0.067 0.000 0.697 148 A CB -0.263 18.704 19.000 -0.056 0.000 0.827 148 A HN 0.417 nan 8.150 nan 0.000 0.457 149 D N 0.257 120.511 120.400 -0.243 0.000 2.077 149 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 149 D C 2.355 178.299 176.300 -0.593 0.000 0.986 149 D CA 2.254 55.922 54.000 -0.553 0.000 0.829 149 D CB -0.679 39.543 40.800 -0.963 0.000 0.983 149 D HN 0.383 nan 8.370 nan 0.000 0.453 150 V N -0.846 118.802 119.914 -0.443 0.000 2.343 150 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 150 V C 2.164 178.187 176.094 -0.119 0.000 1.051 150 V CA 2.110 64.279 62.300 -0.218 0.000 1.036 150 V CB -1.377 30.401 31.823 -0.076 0.000 0.654 150 V HN 0.037 nan 8.190 nan 0.000 0.451 151 T N 1.626 116.127 114.554 -0.087 0.000 2.699 151 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 151 T C 1.839 176.501 174.700 -0.063 0.000 1.036 151 T CA 2.312 64.382 62.100 -0.050 0.000 1.147 151 T CB -0.550 68.299 68.868 -0.033 0.000 0.862 151 T HN 0.543 nan 8.240 nan 0.000 0.446 152 L N 0.910 122.075 121.223 -0.097 0.000 2.265 152 L HA -0.002 4.338 4.340 -0.000 0.000 0.215 152 L C 1.913 178.744 176.870 -0.066 0.000 1.117 152 L CA 1.444 56.234 54.840 -0.083 0.000 0.782 152 L CB -0.145 41.850 42.059 -0.106 0.000 0.914 152 L HN 0.110 nan 8.230 nan 0.000 0.441 153 V N -1.398 118.472 119.914 -0.072 0.000 3.455 153 V HA 0.538 4.658 4.120 -0.000 0.000 0.250 153 V C 1.030 177.114 176.094 -0.017 0.000 1.230 153 V CA 0.414 62.693 62.300 -0.035 0.000 1.105 153 V CB 0.234 32.049 31.823 -0.013 0.000 0.850 153 V HN 0.492 nan 8.190 nan 0.000 0.461 154 G N 0.304 109.091 108.800 -0.021 0.000 2.645 154 G HA2 0.488 4.448 3.960 -0.000 0.000 0.292 154 G HA3 0.488 4.448 3.960 -0.000 0.000 0.292 154 G C -0.206 174.689 174.900 -0.008 0.000 1.415 154 G CA 0.342 45.436 45.100 -0.010 0.000 0.785 154 G HN 0.226 nan 8.290 nan 0.000 0.483 155 E N -1.220 118.979 120.200 -0.002 0.000 2.472 155 E HA 0.230 4.580 4.350 -0.000 0.000 0.196 155 E C 0.473 177.081 176.600 0.013 0.000 1.033 155 E CA 0.166 56.570 56.400 0.007 0.000 0.886 155 E CB 0.794 30.499 29.700 0.008 0.000 0.944 155 E HN 0.399 nan 8.360 nan 0.000 0.492 156 E N 0.929 121.130 120.200 0.002 0.000 2.248 156 E HA 0.315 4.665 4.350 -0.000 0.000 0.267 156 E C -1.515 175.073 176.600 -0.020 0.000 0.877 156 E CA -0.971 55.428 56.400 -0.002 0.000 0.759 156 E CB 1.644 31.336 29.700 -0.014 0.000 1.182 156 E HN 0.194 nan 8.360 nan 0.000 0.418 157 M N 4.828 124.413 119.600 -0.025 0.000 2.114 157 M HA 0.424 4.904 4.480 -0.000 0.000 0.332 157 M C -1.224 175.026 176.300 -0.083 0.000 1.014 157 M CA -0.483 54.774 55.300 -0.072 0.000 0.956 157 M CB 0.702 33.208 32.600 -0.156 0.000 1.551 157 M HN 0.395 nan 8.290 nan 0.000 0.427 158 R N 5.476 125.913 120.500 -0.106 0.000 2.215 158 R HA 0.501 4.841 4.340 -0.000 0.000 0.337 158 R C -0.854 175.351 176.300 -0.159 0.000 1.010 158 R CA -0.405 55.617 56.100 -0.129 0.000 0.871 158 R CB 1.211 31.449 30.300 -0.102 0.000 1.134 158 R HN 0.753 nan 8.270 nan 0.000 0.477 159 I N 2.194 122.645 120.570 -0.198 0.000 2.336 159 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 159 I C -0.670 175.323 176.117 -0.206 0.000 0.991 159 I CA -0.063 61.060 61.300 -0.296 0.000 1.227 159 I CB 1.145 38.826 38.000 -0.532 0.000 1.366 159 I HN 0.583 nan 8.210 nan 0.000 0.466 160 S N 3.741 119.395 115.700 -0.076 0.000 2.542 160 S HA 0.439 4.909 4.470 -0.000 0.000 0.293 160 S C -0.508 174.215 174.600 0.204 0.000 1.089 160 S CA -0.702 57.549 58.200 0.085 0.000 0.961 160 S CB 1.853 65.064 63.200 0.018 0.000 1.062 160 S HN 0.576 nan 8.310 nan 0.000 0.483 161 T N 3.257 117.956 114.554 0.243 0.000 2.729 161 T HA 0.334 4.684 4.350 -0.000 0.000 0.296 161 T C 0.134 174.908 174.700 0.124 0.000 0.928 161 T CA -0.321 61.892 62.100 0.189 0.000 1.045 161 T CB -0.174 68.771 68.868 0.127 0.000 0.902 161 T HN 0.738 nan 8.240 nan 0.000 0.500 162 E N 2.275 122.550 120.200 0.124 0.000 2.320 162 E HA 0.427 4.777 4.350 -0.000 0.000 0.264 162 E C -0.965 175.671 176.600 0.060 0.000 0.923 162 E CA -1.224 55.235 56.400 0.098 0.000 0.796 162 E CB 1.131 30.896 29.700 0.110 0.000 1.262 162 E HN 0.207 nan 8.360 nan 0.000 0.428 163 E N 1.870 122.087 120.200 0.029 0.000 2.341 163 E HA 0.009 4.359 4.350 -0.000 0.000 0.256 163 E C -0.621 175.974 176.600 -0.008 0.000 1.125 163 E CA 0.416 56.820 56.400 0.007 0.000 0.939 163 E CB -0.215 29.487 29.700 0.004 0.000 0.991 163 E HN 0.619 nan 8.360 nan 0.000 0.458 164 D N 1.151 121.552 120.400 0.002 0.000 2.748 164 D HA -0.156 4.484 4.640 -0.000 0.000 0.189 164 D C -0.348 175.953 176.300 0.002 0.000 0.982 164 D CA 1.391 55.389 54.000 -0.003 0.000 1.017 164 D CB -0.567 40.223 40.800 -0.017 0.000 1.076 164 D HN 0.490 nan 8.370 nan 0.000 0.446 165 K N 0.005 120.417 120.400 0.020 0.000 2.480 165 K HA 0.678 4.998 4.320 -0.000 0.000 0.258 165 K C -0.253 176.398 176.600 0.084 0.000 0.990 165 K CA -0.870 55.446 56.287 0.048 0.000 0.857 165 K CB 2.459 34.997 32.500 0.064 0.000 1.384 165 K HN -0.087 nan 8.250 nan 0.000 0.446 166 I N 1.748 122.344 120.570 0.042 0.000 2.354 166 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 166 I C -0.277 175.825 176.117 -0.026 0.000 0.989 166 I CA -0.764 60.532 61.300 -0.006 0.000 1.188 166 I CB 1.531 39.406 38.000 -0.209 0.000 1.342 166 I HN 0.455 nan 8.210 nan 0.000 0.457 167 K N 7.629 127.989 120.400 -0.065 0.000 2.265 167 K HA 0.624 4.944 4.320 -0.000 0.000 0.267 167 K C -1.233 175.172 176.600 -0.325 0.000 0.994 167 K CA -0.470 55.616 56.287 -0.335 0.000 0.860 167 K CB 1.254 33.620 32.500 -0.222 0.000 1.099 167 K HN 0.556 nan 8.250 nan 0.000 0.448 168 I N 4.950 125.263 120.570 -0.428 0.000 2.406 168 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 168 I C -0.404 175.507 176.117 -0.344 0.000 0.999 168 I CA -0.649 60.461 61.300 -0.317 0.000 1.124 168 I CB 1.783 39.642 38.000 -0.236 0.000 1.289 168 I HN 0.714 nan 8.210 nan 0.000 0.441 169 E N 5.980 126.050 120.200 -0.217 0.000 2.367 169 E HA 0.915 5.264 4.350 -0.000 0.000 0.273 169 E C -1.581 174.997 176.600 -0.037 0.000 0.903 169 E CA -1.088 55.218 56.400 -0.155 0.000 0.764 169 E CB 2.977 32.572 29.700 -0.175 0.000 1.252 169 E HN 0.588 nan 8.360 nan 0.000 0.446 170 A N 0.521 123.362 122.820 0.035 0.000 2.599 170 A HA 0.881 5.201 4.320 -0.000 0.000 0.290 170 A C -0.414 177.192 177.584 0.036 0.000 1.101 170 A CA -0.351 51.707 52.037 0.035 0.000 0.674 170 A CB 1.607 20.636 19.000 0.048 0.000 1.277 170 A HN 1.498 nan 8.150 nan 0.000 0.419 171 G N 0.350 109.159 108.800 0.015 0.000 3.438 171 G HA2 0.276 4.236 3.960 -0.000 0.000 0.684 171 G HA3 0.276 4.236 3.960 -0.000 0.000 0.684 171 G C 0.007 174.907 174.900 -0.000 0.000 1.192 171 G CA 0.452 45.559 45.100 0.011 0.000 1.013 171 G HN 1.454 nan 8.290 nan 0.000 0.530 172 E N 1.495 121.694 120.200 -0.002 0.000 2.276 172 E HA 0.042 4.392 4.350 -0.000 0.000 0.193 172 E C 1.210 177.808 176.600 -0.004 0.000 0.983 172 E CA 1.103 57.500 56.400 -0.005 0.000 0.861 172 E CB 0.372 30.069 29.700 -0.006 0.000 0.817 172 E HN 0.713 nan 8.360 nan 0.000 0.485 173 E N -0.119 120.080 120.200 -0.002 0.000 2.115 173 E HA 0.160 4.510 4.350 -0.000 0.000 0.213 173 E C 1.486 178.086 176.600 -0.000 0.000 0.936 173 E CA 0.713 57.112 56.400 -0.001 0.000 0.947 173 E CB 0.300 30.000 29.700 -0.001 0.000 1.169 173 E HN 0.218 nan 8.360 nan 0.000 0.497 174 G N 0.109 108.910 108.800 0.002 0.000 2.659 174 G HA2 0.143 4.103 3.960 -0.000 0.000 0.197 174 G HA3 0.143 4.103 3.960 -0.000 0.000 0.197 174 G C -0.099 174.805 174.900 0.006 0.000 1.099 174 G CA -0.305 44.796 45.100 0.003 0.000 0.759 174 G HN -0.004 nan 8.290 nan 0.000 0.715 175 K N 1.246 121.651 120.400 0.008 0.000 2.349 175 K HA 0.560 4.880 4.320 -0.000 0.000 0.288 175 K C -0.270 176.343 176.600 0.022 0.000 1.058 175 K CA 0.125 56.420 56.287 0.014 0.000 0.953 175 K CB 1.366 33.873 32.500 0.010 0.000 0.997 175 K HN 0.034 nan 8.250 nan 0.000 0.477 176 R N 1.694 122.216 120.500 0.035 0.000 2.836 176 R HA 0.421 4.761 4.340 -0.000 0.000 0.269 176 R C -1.835 174.531 176.300 0.110 0.000 1.010 176 R CA -0.871 55.258 56.100 0.049 0.000 0.930 176 R CB 1.370 31.680 30.300 0.016 0.000 1.218 176 R HN 0.565 nan 8.270 nan 0.000 0.473 177 Y N 0.974 121.241 120.300 -0.055 0.000 2.433 177 Y HA 0.586 5.136 4.550 -0.000 0.000 0.337 177 Y C -1.976 173.859 175.900 -0.109 0.000 1.026 177 Y CA -0.720 57.339 58.100 -0.069 0.000 1.037 177 Y CB 1.799 40.219 38.460 -0.066 0.000 1.245 177 Y HN 0.311 nan 8.280 nan 0.000 0.443 178 V N 6.016 125.463 119.914 -0.779 0.000 2.623 178 V HA 0.934 5.054 4.120 -0.000 0.000 0.304 178 V C -1.335 174.164 176.094 -0.992 0.000 1.054 178 V CA -0.082 61.709 62.300 -0.849 0.000 0.882 178 V CB 1.267 32.789 31.823 -0.501 0.000 1.002 178 V HN 1.118 nan 8.190 nan 0.000 0.424 179 A N 6.223 128.449 122.820 -0.989 0.000 2.342 179 A HA 0.907 5.227 4.320 -0.000 0.000 0.323 179 A C -1.373 175.863 177.584 -0.579 0.000 1.125 179 A CA -0.405 51.279 52.037 -0.589 0.000 0.785 179 A CB 1.123 19.930 19.000 -0.322 0.000 1.221 179 A HN 0.736 nan 8.150 nan 0.000 0.463 180 F N 1.853 121.715 119.950 -0.148 0.000 2.375 180 F HA 0.488 5.015 4.527 -0.000 0.000 0.361 180 F C -0.179 175.559 175.800 -0.103 0.000 1.117 180 F CA -0.362 57.567 58.000 -0.118 0.000 1.037 180 F CB 1.628 40.570 39.000 -0.096 0.000 1.192 180 F HN 0.356 nan 8.300 nan 0.000 0.452 181 L N 5.886 127.133 121.223 0.040 0.000 2.282 181 L HA 0.661 5.001 4.340 -0.000 0.000 0.288 181 L C -0.046 176.807 176.870 -0.029 0.000 1.033 181 L CA -0.488 54.324 54.840 -0.045 0.000 0.807 181 L CB 1.202 43.134 42.059 -0.211 0.000 1.209 181 L HN 0.638 nan 8.230 nan 0.000 0.423 182 M N 0.837 120.428 119.600 -0.014 0.000 2.667 182 M HA 0.591 5.071 4.480 -0.000 0.000 0.286 182 M C -0.755 175.543 176.300 -0.003 0.000 1.270 182 M CA -1.226 54.068 55.300 -0.011 0.000 0.826 182 M CB 1.857 34.454 32.600 -0.005 0.000 1.743 182 M HN 0.190 nan 8.290 nan 0.000 0.460 183 K N 2.377 122.779 120.400 0.005 0.000 2.511 183 K HA -0.012 4.308 4.320 -0.000 0.000 0.280 183 K C -0.231 176.378 176.600 0.015 0.000 1.008 183 K CA 1.604 57.901 56.287 0.017 0.000 1.050 183 K CB -0.197 32.313 32.500 0.016 0.000 0.889 183 K HN 0.870 nan 8.250 nan 0.000 0.484 184 D N 1.428 121.842 120.400 0.023 0.000 2.978 184 D HA -0.297 4.343 4.640 -0.000 0.000 0.226 184 D C -0.591 175.719 176.300 0.018 0.000 1.189 184 D CA 1.719 55.732 54.000 0.021 0.000 0.810 184 D CB -1.210 39.603 40.800 0.021 0.000 1.096 184 D HN 0.655 nan 8.370 nan 0.000 0.414 185 K N -0.090 120.320 120.400 0.017 0.000 2.950 185 K HA 0.297 4.617 4.320 -0.000 0.000 0.199 185 K C -2.653 173.958 176.600 0.019 0.000 1.144 185 K CA -1.299 54.998 56.287 0.018 0.000 0.983 185 K CB 1.435 33.942 32.500 0.012 0.000 1.187 185 K HN -0.139 nan 8.250 nan 0.000 0.595 186 P HA 0.121 nan 4.420 nan 0.000 0.275 186 P C -0.064 177.263 177.300 0.045 0.000 1.310 186 P CA -0.221 62.900 63.100 0.034 0.000 0.904 186 P CB 0.280 32.005 31.700 0.042 0.000 1.381 187 L N 0.365 121.615 121.223 0.046 0.000 2.525 187 L HA 0.023 4.363 4.340 -0.000 0.000 0.278 187 L C 1.504 178.414 176.870 0.067 0.000 1.218 187 L CA 0.206 55.092 54.840 0.076 0.000 0.878 187 L CB 0.221 42.325 42.059 0.075 0.000 1.127 187 L HN -0.151 nan 8.230 nan 0.000 0.492 188 K N 0.968 121.414 120.400 0.076 0.000 2.314 188 K HA 0.118 4.438 4.320 -0.000 0.000 0.198 188 K C -0.060 176.575 176.600 0.059 0.000 1.045 188 K CA 0.653 56.974 56.287 0.056 0.000 0.988 188 K CB 0.274 32.802 32.500 0.047 0.000 0.783 188 K HN 0.426 nan 8.250 nan 0.000 0.484 189 E N 0.379 120.630 120.200 0.085 0.000 2.308 189 E HA 0.351 4.701 4.350 -0.000 0.000 0.275 189 E C -1.688 174.989 176.600 0.128 0.000 0.890 189 E CA -0.797 55.654 56.400 0.084 0.000 0.754 189 E CB 2.324 32.064 29.700 0.067 0.000 1.207 189 E HN -0.110 nan 8.360 nan 0.000 0.426 190 L N 0.799 122.082 121.223 0.100 0.000 2.493 190 L HA 0.542 4.882 4.340 -0.000 0.000 0.265 190 L C -1.537 175.379 176.870 0.077 0.000 0.954 190 L CA -0.086 54.826 54.840 0.119 0.000 0.844 190 L CB 2.261 44.372 42.059 0.087 0.000 1.302 190 L HN 0.362 nan 8.230 nan 0.000 0.405 191 S N 5.317 121.065 115.700 0.079 0.000 2.614 191 S HA 0.727 5.197 4.470 -0.000 0.000 0.288 191 S C -0.857 173.756 174.600 0.021 0.000 1.137 191 S CA -0.274 57.949 58.200 0.038 0.000 0.992 191 S CB 1.281 64.496 63.200 0.024 0.000 1.026 191 S HN 0.503 nan 8.310 nan 0.000 0.486 192 I N 3.055 123.628 120.570 0.005 0.000 2.464 192 I HA 0.274 4.443 4.170 -0.000 0.000 0.277 192 I C 0.209 176.314 176.117 -0.021 0.000 1.040 192 I CA -0.466 60.823 61.300 -0.018 0.000 1.153 192 I CB 1.336 39.332 38.000 -0.007 0.000 1.274 192 I HN 0.507 nan 8.210 nan 0.000 0.469 193 D N 2.389 122.769 120.400 -0.033 0.000 2.084 193 D HA -0.067 4.573 4.640 -0.000 0.000 0.194 193 D C 1.005 177.292 176.300 -0.023 0.000 0.990 193 D CA 1.564 55.550 54.000 -0.025 0.000 0.826 193 D CB 0.369 41.153 40.800 -0.027 0.000 0.971 193 D HN 0.482 nan 8.370 nan 0.000 0.453 194 T N -1.638 112.894 114.554 -0.037 0.000 2.792 194 T HA 0.314 4.664 4.350 -0.000 0.000 0.303 194 T C -1.241 173.439 174.700 -0.033 0.000 1.310 194 T CA -0.677 61.408 62.100 -0.025 0.000 1.007 194 T CB 1.483 70.343 68.868 -0.014 0.000 1.335 194 T HN 0.010 nan 8.240 nan 0.000 0.504 195 S N 1.308 117.003 115.700 -0.009 0.000 2.564 195 S HA 0.719 5.189 4.470 -0.000 0.000 0.278 195 S C -0.102 174.510 174.600 0.020 0.000 1.333 195 S CA -0.043 58.162 58.200 0.009 0.000 1.048 195 S CB 0.452 63.667 63.200 0.025 0.000 0.900 195 S HN 1.258 nan 8.310 nan 0.000 0.505 196 A N 2.404 125.258 122.820 0.056 0.000 2.574 196 A HA 0.766 5.086 4.320 -0.000 0.000 0.297 196 A C -0.432 177.316 177.584 0.272 0.000 1.062 196 A CA -0.512 51.597 52.037 0.120 0.000 0.686 196 A CB 1.518 20.537 19.000 0.032 0.000 1.285 196 A HN 1.861 nan 8.150 nan 0.000 0.403 197 S N 0.512 116.347 115.700 0.225 0.000 2.619 197 S HA 0.831 5.301 4.470 -0.000 0.000 0.280 197 S C -0.590 174.075 174.600 0.108 0.000 1.150 197 S CA -0.229 58.080 58.200 0.181 0.000 0.978 197 S CB 1.534 64.780 63.200 0.077 0.000 1.041 197 S HN 1.509 nan 8.310 nan 0.000 0.485 198 S N 1.591 117.309 115.700 0.031 0.000 2.667 198 S HA 0.906 5.376 4.470 -0.000 0.000 0.292 198 S C -1.032 173.312 174.600 -0.427 0.000 1.126 198 S CA -0.492 57.607 58.200 -0.168 0.000 0.881 198 S CB 1.822 64.981 63.200 -0.069 0.000 1.132 198 S HN 0.858 nan 8.310 nan 0.000 0.492 199 S N 0.784 116.061 115.700 -0.705 0.000 2.541 199 S HA 0.776 5.246 4.470 -0.000 0.000 0.280 199 S C -1.962 172.141 174.600 -0.828 0.000 1.112 199 S CA -0.427 57.411 58.200 -0.604 0.000 0.925 199 S CB 1.008 64.045 63.200 -0.272 0.000 1.067 199 S HN 0.601 nan 8.310 nan 0.000 0.479 200 Y N -0.134 120.141 120.300 -0.042 0.000 2.615 200 Y HA 0.520 5.070 4.550 -0.000 0.000 0.341 200 Y C 0.345 176.244 175.900 -0.002 0.000 1.089 200 Y CA -1.090 57.007 58.100 -0.006 0.000 1.049 200 Y CB 1.355 39.816 38.460 0.001 0.000 1.296 200 Y HN 0.539 nan 8.280 nan 0.000 0.470 201 S N 1.054 116.873 115.700 0.199 0.000 2.466 201 S HA 0.282 4.752 4.470 -0.000 0.000 0.286 201 S C 1.126 175.809 174.600 0.138 0.000 1.221 201 S CA 0.164 58.440 58.200 0.126 0.000 1.091 201 S CB 0.134 63.400 63.200 0.111 0.000 0.956 201 S HN 0.850 nan 8.310 nan 0.000 0.501 202 A N 4.436 127.313 122.820 0.095 0.000 2.032 202 A HA -0.122 4.198 4.320 -0.000 0.000 0.221 202 A C 2.052 179.717 177.584 0.135 0.000 1.165 202 A CA 1.659 53.757 52.037 0.101 0.000 0.645 202 A CB -0.400 18.625 19.000 0.042 0.000 0.807 202 A HN 0.891 nan 8.150 nan 0.000 0.453 203 E N -1.074 119.179 120.200 0.089 0.000 2.442 203 E HA 0.000 4.350 4.350 -0.000 0.000 0.195 203 E C 1.428 178.059 176.600 0.052 0.000 1.030 203 E CA 0.280 56.715 56.400 0.058 0.000 0.869 203 E CB -0.081 29.641 29.700 0.036 0.000 0.857 203 E HN 0.514 nan 8.360 nan 0.000 0.505 204 M N -0.234 119.417 119.600 0.085 0.000 2.435 204 M HA 0.016 4.496 4.480 -0.000 0.000 0.265 204 M C 1.856 178.187 176.300 0.051 0.000 1.104 204 M CA 0.409 55.751 55.300 0.070 0.000 1.140 204 M CB -0.720 31.944 32.600 0.107 0.000 1.372 204 M HN 0.079 nan 8.290 nan 0.000 0.456 205 F N 1.803 121.718 119.950 -0.059 0.000 2.113 205 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 205 F C 2.438 178.156 175.800 -0.137 0.000 1.103 205 F CA 1.834 59.767 58.000 -0.112 0.000 1.248 205 F CB -0.254 38.699 39.000 -0.079 0.000 0.999 205 F HN 0.037 nan 8.300 nan 0.000 0.475 206 K N 0.301 120.677 120.400 -0.041 0.000 2.020 206 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 206 K C 1.868 178.331 176.600 -0.229 0.000 1.050 206 K CA 2.226 58.429 56.287 -0.141 0.000 0.929 206 K CB -0.445 32.035 32.500 -0.033 0.000 0.714 206 K HN 0.166 nan 8.250 nan 0.000 0.443 207 D N -0.123 120.175 120.400 -0.170 0.000 2.182 207 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 207 D C 1.674 177.744 176.300 -0.383 0.000 0.986 207 D CA 1.338 55.227 54.000 -0.185 0.000 0.847 207 D CB -0.132 40.619 40.800 -0.082 0.000 0.942 207 D HN 0.417 nan 8.370 nan 0.000 0.467 208 A N 0.258 122.748 122.820 -0.551 0.000 1.874 208 A HA -0.073 4.247 4.320 -0.000 0.000 0.214 208 A C 2.507 179.473 177.584 -1.031 0.000 1.189 208 A CA 0.850 52.230 52.037 -1.095 0.000 0.615 208 A CB -0.680 17.857 19.000 -0.773 0.000 0.830 208 A HN 0.119 nan 8.150 nan 0.000 0.443 209 V N 0.481 119.937 119.914 -0.762 0.000 2.392 209 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 209 V C 2.535 178.404 176.094 -0.375 0.000 1.059 209 V CA 2.462 64.412 62.300 -0.584 0.000 1.051 209 V CB -0.698 30.742 31.823 -0.637 0.000 0.658 209 V HN 0.691 nan 8.190 nan 0.000 0.455 210 K N 0.723 120.919 120.400 -0.339 0.000 2.152 210 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 210 K C 1.805 178.324 176.600 -0.135 0.000 1.048 210 K CA 1.492 57.661 56.287 -0.197 0.000 0.933 210 K CB -0.552 31.852 32.500 -0.158 0.000 0.721 210 K HN 0.511 nan 8.250 nan 0.000 0.447 211 G N -0.012 108.652 108.800 -0.226 0.000 3.061 211 G HA2 0.013 3.973 3.960 -0.000 0.000 0.208 211 G HA3 0.013 3.973 3.960 -0.000 0.000 0.208 211 G C 0.759 175.801 174.900 0.237 0.000 1.175 211 G CA -0.017 45.123 45.100 0.067 0.000 0.812 211 G HN 0.232 nan 8.290 nan 0.000 0.523 212 L N -0.923 120.351 121.223 0.085 0.000 2.693 212 L HA 0.310 4.650 4.340 -0.000 0.000 0.235 212 L C 2.416 179.435 176.870 0.250 0.000 1.127 212 L CA -0.370 54.604 54.840 0.223 0.000 0.914 212 L CB 0.028 42.098 42.059 0.017 0.000 1.193 212 L HN 0.132 nan 8.230 nan 0.000 0.502 213 R N 1.437 121.993 120.500 0.094 0.000 2.136 213 R HA -0.188 4.152 4.340 -0.000 0.000 0.242 213 R C 1.895 178.144 176.300 -0.085 0.000 1.131 213 R CA 2.113 58.203 56.100 -0.017 0.000 0.937 213 R CB -0.436 29.834 30.300 -0.050 0.000 0.863 213 R HN 0.351 nan 8.270 nan 0.000 0.435 214 G N -1.302 107.330 108.800 -0.280 0.000 3.141 214 G HA2 0.108 4.068 3.960 -0.000 0.000 0.218 214 G HA3 0.108 4.068 3.960 -0.000 0.000 0.218 214 G C -0.372 174.212 174.900 -0.526 0.000 1.170 214 G CA -0.469 44.377 45.100 -0.423 0.000 0.769 214 G HN 0.104 nan 8.290 nan 0.000 0.546 215 F N 0.237 120.129 119.950 -0.097 0.000 2.420 215 F HA 0.393 4.920 4.527 -0.000 0.000 0.342 215 F C 1.517 177.279 175.800 -0.064 0.000 1.113 215 F CA -0.704 57.235 58.000 -0.102 0.000 1.059 215 F CB 2.165 41.083 39.000 -0.136 0.000 1.128 215 F HN -0.000 nan 8.300 nan 0.000 0.475 216 S N 2.609 118.375 115.700 0.110 0.000 2.446 216 S HA 0.190 4.660 4.470 -0.000 0.000 0.225 216 S C 1.040 175.676 174.600 0.060 0.000 1.016 216 S CA 0.300 58.537 58.200 0.062 0.000 0.943 216 S CB -0.205 63.020 63.200 0.042 0.000 0.786 216 S HN 0.690 nan 8.310 nan 0.000 0.508 217 A N 3.131 125.995 122.820 0.073 0.000 2.466 217 A HA 0.487 4.807 4.320 -0.000 0.000 0.238 217 A C -1.985 175.597 177.584 -0.003 0.000 1.074 217 A CA -1.132 50.920 52.037 0.026 0.000 0.774 217 A CB -0.405 18.598 19.000 0.005 0.000 1.015 217 A HN 0.499 nan 8.150 nan 0.000 0.498 218 P HA 0.176 nan 4.420 nan 0.000 0.270 218 P C -0.469 176.787 177.300 -0.073 0.000 1.227 218 P CA 0.227 63.311 63.100 -0.027 0.000 0.788 218 P CB 0.354 32.044 31.700 -0.016 0.000 0.926 219 T N 1.582 116.091 114.554 -0.075 0.000 2.881 219 T HA 0.433 4.783 4.350 -0.000 0.000 0.291 219 T C -0.097 174.506 174.700 -0.161 0.000 0.990 219 T CA -0.429 61.595 62.100 -0.127 0.000 0.976 219 T CB 0.807 69.611 68.868 -0.108 0.000 0.970 219 T HN 0.397 nan 8.240 nan 0.000 0.438 220 M N 4.599 124.073 119.600 -0.209 0.000 2.188 220 M HA 0.614 5.094 4.480 -0.000 0.000 0.357 220 M C -1.337 174.738 176.300 -0.375 0.000 1.204 220 M CA -0.302 54.840 55.300 -0.264 0.000 1.095 220 M CB 0.464 32.943 32.600 -0.202 0.000 1.604 220 M HN 0.342 nan 8.290 nan 0.000 0.464 221 V N 3.866 123.404 119.914 -0.627 0.000 2.628 221 V HA 0.707 4.827 4.120 -0.000 0.000 0.306 221 V C -0.613 175.186 176.094 -0.491 0.000 1.045 221 V CA -0.602 61.302 62.300 -0.660 0.000 0.905 221 V CB 1.980 33.210 31.823 -0.988 0.000 0.997 221 V HN 0.997 nan 8.190 nan 0.000 0.436 222 S N 3.801 119.373 115.700 -0.214 0.000 2.546 222 S HA 0.939 5.409 4.470 -0.000 0.000 0.274 222 S C -0.920 173.778 174.600 0.163 0.000 1.121 222 S CA -0.695 57.474 58.200 -0.052 0.000 0.887 222 S CB 2.071 65.196 63.200 -0.125 0.000 1.094 222 S HN 0.913 nan 8.310 nan 0.000 0.474 223 F N -1.404 118.570 119.950 0.040 0.000 2.773 223 F HA 0.934 5.461 4.527 -0.000 0.000 0.314 223 F C -0.412 175.469 175.800 0.136 0.000 1.160 223 F CA -0.793 57.281 58.000 0.123 0.000 0.920 223 F CB 0.888 40.009 39.000 0.201 0.000 1.323 223 F HN 0.870 nan 8.300 nan 0.000 0.457 224 G N 0.297 109.269 108.800 0.287 0.000 2.672 224 G HA2 0.477 4.437 3.960 -0.000 0.000 0.292 224 G HA3 0.477 4.437 3.960 -0.000 0.000 0.292 224 G C -1.927 173.112 174.900 0.233 0.000 1.375 224 G CA -1.002 44.178 45.100 0.133 0.000 0.890 224 G HN 0.872 nan 8.290 nan 0.000 0.476 225 E N 0.834 121.117 120.200 0.138 0.000 2.606 225 E HA 0.030 4.380 4.350 -0.000 0.000 0.248 225 E C 0.583 177.244 176.600 0.101 0.000 1.005 225 E CA 0.450 56.922 56.400 0.120 0.000 0.946 225 E CB -0.038 29.704 29.700 0.071 0.000 0.928 225 E HN 0.405 nan 8.360 nan 0.000 0.494 226 N N 2.367 121.112 118.700 0.075 0.000 2.696 226 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 226 N C -0.991 174.561 175.510 0.070 0.000 1.090 226 N CA 1.011 54.079 53.050 0.030 0.000 0.716 226 N CB -1.165 37.332 38.487 0.017 0.000 1.020 226 N HN 0.418 nan 8.380 nan 0.000 0.548 227 L N -0.845 120.464 121.223 0.144 0.000 2.286 227 L HA 0.617 4.957 4.340 -0.000 0.000 0.265 227 L C -1.938 175.132 176.870 0.333 0.000 1.012 227 L CA -2.144 52.818 54.840 0.203 0.000 0.818 227 L CB 1.512 43.692 42.059 0.201 0.000 1.337 227 L HN -0.234 nan 8.230 nan 0.000 0.438 228 P HA 0.080 nan 4.420 nan 0.000 0.270 228 P C -1.085 176.499 177.300 0.473 0.000 1.223 228 P CA -0.184 63.213 63.100 0.495 0.000 0.785 228 P CB 0.499 32.492 31.700 0.488 0.000 0.923 229 M N 2.080 121.840 119.600 0.268 0.000 2.167 229 M HA 0.278 4.758 4.480 -0.000 0.000 0.333 229 M C -0.383 175.792 176.300 -0.208 0.000 1.030 229 M CA -0.649 54.627 55.300 -0.041 0.000 0.963 229 M CB 0.858 33.145 32.600 -0.522 0.000 1.589 229 M HN 0.146 nan 8.290 nan 0.000 0.431 230 K N 5.965 126.080 120.400 -0.475 0.000 2.143 230 K HA 0.535 4.855 4.320 -0.000 0.000 0.272 230 K C -1.622 174.667 176.600 -0.518 0.000 1.001 230 K CA -0.382 55.332 56.287 -0.954 0.000 0.915 230 K CB 0.919 32.491 32.500 -1.547 0.000 1.047 230 K HN 0.838 nan 8.250 nan 0.000 0.458 231 I N 3.216 123.535 120.570 -0.418 0.000 2.439 231 I HA 0.153 4.323 4.170 -0.000 0.000 0.285 231 I C -1.008 174.980 176.117 -0.213 0.000 1.021 231 I CA -0.785 60.361 61.300 -0.257 0.000 1.091 231 I CB 1.850 39.750 38.000 -0.167 0.000 1.242 231 I HN 0.579 nan 8.210 nan 0.000 0.439 232 D N 5.622 125.876 120.400 -0.244 0.000 2.505 232 D HA 0.598 5.238 4.640 -0.000 0.000 0.249 232 D C -1.466 174.671 176.300 -0.272 0.000 1.082 232 D CA -0.272 53.584 54.000 -0.241 0.000 0.839 232 D CB 2.595 43.256 40.800 -0.232 0.000 1.317 232 D HN 0.207 nan 8.370 nan 0.000 0.497 233 V N 3.259 122.972 119.914 -0.336 0.000 2.760 233 V HA 0.419 4.539 4.120 -0.000 0.000 0.309 233 V C -1.221 174.575 176.094 -0.496 0.000 1.077 233 V CA -0.738 61.330 62.300 -0.386 0.000 0.910 233 V CB 1.965 33.551 31.823 -0.396 0.000 1.008 233 V HN 0.621 nan 8.190 nan 0.000 0.424 234 E N 5.452 125.381 120.200 -0.451 0.000 2.109 234 E HA 0.702 5.052 4.350 -0.000 0.000 0.278 234 E C 0.089 176.660 176.600 -0.050 0.000 0.954 234 E CA -0.409 55.802 56.400 -0.314 0.000 0.779 234 E CB 1.582 31.114 29.700 -0.279 0.000 1.093 234 E HN 1.046 nan 8.360 nan 0.000 0.401 235 A N 3.741 126.616 122.820 0.091 0.000 2.561 235 A HA -0.019 4.300 4.320 -0.000 0.000 0.234 235 A C 1.359 179.062 177.584 0.198 0.000 1.055 235 A CA -0.225 51.954 52.037 0.237 0.000 0.756 235 A CB 0.622 19.874 19.000 0.420 0.000 0.986 235 A HN 0.695 nan 8.150 nan 0.000 0.505 236 V N 2.386 122.402 119.914 0.170 0.000 2.324 236 V HA -0.242 3.877 4.120 -0.000 0.000 0.250 236 V C 2.548 178.724 176.094 0.136 0.000 1.060 236 V CA 2.869 65.244 62.300 0.125 0.000 1.042 236 V CB -0.517 31.365 31.823 0.098 0.000 0.650 236 V HN 1.172 nan 8.190 nan 0.000 0.450 237 S N -1.903 113.902 115.700 0.175 0.000 2.577 237 S HA 0.479 4.949 4.470 -0.000 0.000 0.219 237 S C 0.804 175.516 174.600 0.187 0.000 0.962 237 S CA 0.623 58.923 58.200 0.167 0.000 0.921 237 S CB 0.925 64.230 63.200 0.174 0.000 0.789 237 S HN 0.773 nan 8.310 nan 0.000 0.497 238 G N 0.650 109.585 108.800 0.224 0.000 2.033 238 G HA2 0.339 4.299 3.960 -0.000 0.000 0.088 238 G HA3 0.339 4.299 3.960 -0.000 0.000 0.088 238 G C 0.350 175.411 174.900 0.268 0.000 0.790 238 G CA -0.107 45.114 45.100 0.201 0.000 1.131 238 G HN 0.730 nan 8.290 nan 0.000 0.361 239 G N -0.241 108.744 108.800 0.309 0.000 2.631 239 G HA2 0.496 4.456 3.960 -0.000 0.000 0.271 239 G HA3 0.496 4.456 3.960 -0.000 0.000 0.271 239 G C -0.523 174.696 174.900 0.532 0.000 1.302 239 G CA -0.110 45.167 45.100 0.296 0.000 1.002 239 G HN 0.679 nan 8.290 nan 0.000 0.519 240 H N -1.043 118.128 119.070 0.168 0.000 2.472 240 H HA 0.405 4.961 4.556 -0.000 0.000 0.338 240 H C -0.550 174.862 175.328 0.140 0.000 1.133 240 H CA -0.810 55.292 56.048 0.090 0.000 1.216 240 H CB 2.090 31.860 29.762 0.012 0.000 1.497 240 H HN 0.297 nan 8.280 nan 0.000 0.500 241 M N 4.100 123.707 119.600 0.012 0.000 2.167 241 M HA 0.390 4.870 4.480 -0.000 0.000 0.333 241 M C -1.713 174.464 176.300 -0.205 0.000 1.030 241 M CA -0.308 54.921 55.300 -0.117 0.000 0.963 241 M CB 0.156 32.482 32.600 -0.456 0.000 1.589 241 M HN 0.439 nan 8.290 nan 0.000 0.431 242 I N 4.806 125.248 120.570 -0.213 0.000 2.569 242 I HA 0.534 4.704 4.170 -0.000 0.000 0.296 242 I C -1.288 174.600 176.117 -0.383 0.000 1.028 242 I CA -0.596 60.591 61.300 -0.188 0.000 1.082 242 I CB 1.836 39.828 38.000 -0.013 0.000 1.264 242 I HN 0.541 nan 8.210 nan 0.000 0.429 243 F N 2.700 122.583 119.950 -0.112 0.000 2.532 243 F HA 0.518 5.045 4.527 -0.000 0.000 0.321 243 F C -0.839 174.871 175.800 -0.149 0.000 1.089 243 F CA -0.499 57.478 58.000 -0.037 0.000 0.926 243 F CB 1.673 40.627 39.000 -0.077 0.000 1.168 243 F HN 0.298 nan 8.300 nan 0.000 0.459 244 W N 3.473 124.867 121.300 0.157 0.000 2.689 244 W HA 0.778 5.438 4.660 -0.000 0.000 0.340 244 W C -1.097 175.485 176.519 0.105 0.000 1.060 244 W CA -0.634 56.771 57.345 0.099 0.000 1.218 244 W CB 1.513 31.015 29.460 0.072 0.000 1.410 244 W HN 0.139 nan 8.180 nan 0.000 0.528 245 I N 3.287 124.028 120.570 0.285 0.000 2.439 245 I HA 0.436 4.606 4.170 -0.000 0.000 0.283 245 I C 0.223 176.551 176.117 0.351 0.000 1.023 245 I CA -1.197 60.245 61.300 0.235 0.000 1.100 245 I CB 1.091 39.132 38.000 0.068 0.000 1.238 245 I HN 0.479 nan 8.210 nan 0.000 0.445 246 A N 8.744 131.747 122.820 0.305 0.000 2.511 246 A HA 0.494 4.813 4.320 -0.000 0.000 0.242 246 A C -2.283 175.478 177.584 0.295 0.000 1.069 246 A CA -0.692 51.506 52.037 0.268 0.000 0.763 246 A CB -0.449 18.653 19.000 0.170 0.000 1.001 246 A HN 0.442 nan 8.150 nan 0.000 0.498 247 P HA 0.279 nan 4.420 nan 0.000 0.279 247 P C -0.709 176.586 177.300 -0.008 0.000 1.276 247 P CA -0.669 62.448 63.100 0.028 0.000 0.801 247 P CB 0.592 32.248 31.700 -0.073 0.000 1.127 248 R N 1.006 121.449 120.500 -0.095 0.000 4.164 248 R HA 0.271 4.611 4.340 -0.000 0.000 0.195 248 R C 0.420 176.694 176.300 -0.044 0.000 1.712 248 R CA -0.360 55.711 56.100 -0.049 0.000 1.457 248 R CB -1.203 29.061 30.300 -0.060 0.000 1.387 248 R HN 0.442 nan 8.270 nan 0.000 0.785 249 L N 0.000 121.213 121.223 -0.016 0.000 2.949 249 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 249 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 249 L CB 0.000 42.059 42.059 0.001 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502