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 2frv_1_A DATA FIRST_RESID 4 DATA SEQUENCE KKRPSVVYLH NAECTGCSES VLRTVDPYVD ELILDVISMD YHETLMAGAG DATA SEQUENCE HAVEEALHEA IKGDFVCVIE GGIPMGDGGY WGKVGGRNMY DICAEVAPKA DATA SEQUENCE KAVIAIGTCA TYGGVQAAKP NPTGTVGVNE ALGKLGVKAI NIAGCPPNPM DATA SEQUENCE NFVGTVVHLL TKGMPELDKQ GRPVMFFGET VHDNCPRLKH FEAGEFATSF DATA SEQUENCE GSPEAKKGYC LYELGCKGPD TYNNCPKQLF NQVNWPVQAG HPCIACSEPN DATA SEQUENCE FWDLYSPFYS A 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.619 176.600 0.031 0.000 0.988 4 K CA 0.000 56.306 56.287 0.031 0.000 0.838 4 K CB 0.000 32.518 32.500 0.031 0.000 1.064 5 K N 1.591 122.008 120.400 0.028 0.000 1.972 5 K HA -0.074 4.255 4.320 0.015 0.000 0.227 5 K C 0.157 176.776 176.600 0.031 0.000 1.046 5 K CA 1.710 58.013 56.287 0.027 0.000 1.013 5 K CB -0.418 32.097 32.500 0.025 0.000 0.741 5 K HN 0.345 nan 8.250 nan 0.000 0.446 6 R N 1.756 122.278 120.500 0.036 0.000 2.543 6 R HA 0.120 4.469 4.340 0.015 0.000 0.277 6 R C -2.040 174.292 176.300 0.053 0.000 1.074 6 R CA -1.329 54.796 56.100 0.042 0.000 1.076 6 R CB -0.030 30.297 30.300 0.046 0.000 0.993 6 R HN 0.281 nan 8.270 nan 0.000 0.459 7 P HA -0.054 nan 4.420 nan 0.000 0.268 7 P C -0.650 176.707 177.300 0.094 0.000 1.204 7 P CA 0.034 63.173 63.100 0.066 0.000 0.768 7 P CB 1.195 32.924 31.700 0.049 0.000 0.842 8 S N 2.034 117.808 115.700 0.123 0.000 2.499 8 S HA 0.389 4.868 4.470 0.015 0.000 0.279 8 S C -0.415 174.319 174.600 0.225 0.000 1.219 8 S CA -0.546 57.752 58.200 0.163 0.000 1.062 8 S CB 0.015 63.318 63.200 0.172 0.000 0.978 8 S HN 0.230 nan 8.310 nan 0.000 0.489 9 V N 5.502 125.549 119.914 0.221 0.000 2.588 9 V HA 0.543 4.672 4.120 0.015 0.000 0.304 9 V C -0.609 175.652 176.094 0.278 0.000 1.042 9 V CA -0.750 61.712 62.300 0.270 0.000 0.877 9 V CB 1.882 33.863 31.823 0.262 0.000 0.996 9 V HN 0.694 nan 8.190 nan 0.000 0.425 10 V N 4.847 124.947 119.914 0.309 0.000 2.378 10 V HA 0.402 4.531 4.120 0.015 0.000 0.288 10 V C -1.279 175.010 176.094 0.325 0.000 1.016 10 V CA -0.647 61.810 62.300 0.262 0.000 0.840 10 V CB 1.635 33.456 31.823 -0.002 0.000 0.994 10 V HN 0.771 nan 8.190 nan 0.000 0.431 11 Y N 6.144 126.576 120.300 0.220 0.000 2.369 11 Y HA 0.607 5.168 4.550 0.018 0.000 0.337 11 Y C -0.311 175.678 175.900 0.148 0.000 0.961 11 Y CA -0.818 57.341 58.100 0.098 0.000 1.186 11 Y CB 1.114 39.546 38.460 -0.047 0.000 1.139 11 Y HN 0.487 nan 8.280 nan 0.000 0.494 12 L N 6.013 127.401 121.223 0.275 0.000 2.307 12 L HA 0.407 4.756 4.340 0.015 0.000 0.282 12 L C -0.318 176.710 176.870 0.263 0.000 1.051 12 L CA -0.596 54.428 54.840 0.307 0.000 0.804 12 L CB 1.010 43.164 42.059 0.159 0.000 1.197 12 L HN 0.550 nan 8.230 nan 0.000 0.431 13 H N 3.205 122.360 119.070 0.142 0.000 2.551 13 H HA 0.347 4.904 4.556 0.002 0.000 0.321 13 H C -0.536 174.842 175.328 0.083 0.000 1.028 13 H CA -0.651 55.459 56.048 0.103 0.000 1.215 13 H CB 1.589 31.393 29.762 0.069 0.000 1.414 13 H HN 0.656 nan 8.280 nan 0.000 0.480 14 N N 1.238 120.023 118.700 0.143 0.000 2.929 14 N HA 0.213 4.962 4.740 0.015 0.000 0.301 14 N C 0.125 175.691 175.510 0.093 0.000 1.344 14 N CA -0.524 52.590 53.050 0.106 0.000 0.726 14 N CB 0.209 38.738 38.487 0.071 0.000 1.192 14 N HN 0.511 nan 8.380 nan 0.000 0.444 15 A N 1.221 124.081 122.820 0.066 0.000 2.807 15 A HA 0.337 4.666 4.320 0.015 0.000 0.307 15 A C -0.445 177.158 177.584 0.032 0.000 1.532 15 A CA -0.008 52.056 52.037 0.046 0.000 1.215 15 A CB -0.887 18.127 19.000 0.023 0.000 1.127 15 A HN 0.558 nan 8.150 nan 0.000 0.543 16 E N 0.020 120.249 120.200 0.048 0.000 2.445 16 E HA 0.513 4.872 4.350 0.015 0.000 0.273 16 E C 0.256 176.888 176.600 0.053 0.000 0.961 16 E CA -0.297 56.132 56.400 0.048 0.000 0.807 16 E CB 0.723 30.456 29.700 0.056 0.000 1.362 16 E HN 0.518 nan 8.360 nan 0.000 0.453 17 C N -1.554 117.779 119.300 0.054 0.000 3.230 17 C HA 0.414 4.883 4.460 0.015 0.000 0.300 17 C C 0.719 175.749 174.990 0.067 0.000 1.292 17 C CA 0.564 59.613 59.018 0.051 0.000 1.707 17 C CB -0.960 26.807 27.740 0.044 0.000 2.181 17 C HN 0.829 nan 8.230 nan 0.000 0.655 18 T N 0.142 114.747 114.554 0.085 0.000 5.658 18 T HA -0.147 4.212 4.350 0.015 0.000 0.271 18 T C 1.048 175.792 174.700 0.073 0.000 2.170 18 T CA 1.247 63.411 62.100 0.107 0.000 3.657 18 T CB -2.036 66.906 68.868 0.123 0.000 0.929 18 T HN 0.906 nan 8.240 nan 0.000 1.134 19 G N -0.729 108.106 108.800 0.059 0.000 2.572 19 G HA2 -0.000 3.968 3.960 0.015 0.000 0.216 19 G HA3 -0.000 3.968 3.960 0.015 0.000 0.216 19 G C 1.629 176.555 174.900 0.043 0.000 1.133 19 G CA 1.140 46.270 45.100 0.049 0.000 0.791 19 G HN 0.684 nan 8.290 nan 0.000 0.538 20 C N 0.621 119.941 119.300 0.034 0.000 2.486 20 C HA 0.039 4.508 4.460 0.015 0.000 0.279 20 C C 3.301 178.292 174.990 0.002 0.000 1.302 20 C CA 1.249 60.269 59.018 0.003 0.000 1.720 20 C CB -0.554 27.169 27.740 -0.028 0.000 2.030 20 C HN 0.441 nan 8.230 nan 0.000 0.490 21 S N 0.796 116.514 115.700 0.030 0.000 2.355 21 S HA -0.144 4.335 4.470 0.015 0.000 0.222 21 S C 1.721 176.339 174.600 0.031 0.000 1.031 21 S CA 1.044 59.268 58.200 0.040 0.000 0.993 21 S CB -0.382 62.889 63.200 0.118 0.000 0.859 21 S HN 0.613 nan 8.310 nan 0.000 0.453 22 E N 1.714 121.936 120.200 0.036 0.000 2.160 22 E HA -0.130 4.229 4.350 0.015 0.000 0.195 22 E C 2.452 179.074 176.600 0.036 0.000 0.991 22 E CA 1.277 57.694 56.400 0.028 0.000 0.810 22 E CB -0.446 29.271 29.700 0.029 0.000 0.742 22 E HN 0.647 nan 8.360 nan 0.000 0.466 23 S N 0.529 116.253 115.700 0.041 0.000 2.399 23 S HA -0.117 4.362 4.470 0.015 0.000 0.231 23 S C 2.225 176.862 174.600 0.062 0.000 1.022 23 S CA 1.241 59.478 58.200 0.061 0.000 0.983 23 S CB -0.448 62.797 63.200 0.074 0.000 0.803 23 S HN 0.053 nan 8.310 nan 0.000 0.480 24 V N 1.605 121.548 119.914 0.049 0.000 2.295 24 V HA -0.085 4.044 4.120 0.015 0.000 0.246 24 V C 2.485 178.629 176.094 0.083 0.000 1.049 24 V CA 1.449 63.803 62.300 0.089 0.000 1.024 24 V CB -0.906 30.983 31.823 0.110 0.000 0.648 24 V HN 0.400 nan 8.190 nan 0.000 0.447 25 L N 0.149 121.401 121.223 0.048 0.000 2.349 25 L HA -0.090 4.258 4.340 0.015 0.000 0.220 25 L C 2.336 179.238 176.870 0.053 0.000 1.130 25 L CA 1.598 56.462 54.840 0.039 0.000 0.791 25 L CB -0.958 41.110 42.059 0.015 0.000 0.918 25 L HN 0.291 nan 8.230 nan 0.000 0.444 26 R N -1.563 118.968 120.500 0.050 0.000 2.276 26 R HA 0.109 4.458 4.340 0.015 0.000 0.196 26 R C 0.903 177.203 176.300 -0.000 0.000 0.961 26 R CA 0.032 56.158 56.100 0.043 0.000 1.024 26 R CB -0.980 29.354 30.300 0.057 0.000 0.940 26 R HN 0.243 nan 8.270 nan 0.000 0.480 27 T N 0.976 115.526 114.554 -0.008 0.000 2.939 27 T HA 0.078 4.436 4.350 0.015 0.000 0.312 27 T C -0.224 174.323 174.700 -0.256 0.000 1.064 27 T CA 0.331 62.384 62.100 -0.078 0.000 1.136 27 T CB 0.378 69.243 68.868 -0.004 0.000 1.035 27 T HN -0.151 nan 8.240 nan 0.000 0.538 28 V N 5.068 124.744 119.914 -0.396 0.000 2.760 28 V HA 0.314 4.442 4.120 0.015 0.000 0.309 28 V C -0.915 174.837 176.094 -0.569 0.000 1.077 28 V CA -0.839 60.955 62.300 -0.843 0.000 0.910 28 V CB 2.056 33.579 31.823 -0.500 0.000 1.008 28 V HN 1.078 nan 8.190 nan 0.000 0.424 29 D N 3.402 123.435 120.400 -0.613 0.000 3.003 29 D HA -0.116 4.532 4.640 0.015 0.000 0.223 29 D C -2.061 174.172 176.300 -0.112 0.000 1.204 29 D CA 0.498 54.397 54.000 -0.169 0.000 0.828 29 D CB -0.636 40.106 40.800 -0.096 0.000 0.918 29 D HN 0.457 nan 8.370 nan 0.000 0.401 30 P HA 0.301 nan 4.420 nan 0.000 0.284 30 P C -0.178 177.067 177.300 -0.092 0.000 1.258 30 P CA -0.523 62.565 63.100 -0.021 0.000 0.824 30 P CB 0.758 32.480 31.700 0.037 0.000 1.038 31 Y N -0.225 120.088 120.300 0.021 0.000 2.299 31 Y HA 0.004 4.561 4.550 0.012 0.000 0.335 31 Y C 2.140 178.057 175.900 0.029 0.000 1.287 31 Y CA -0.004 58.109 58.100 0.022 0.000 1.424 31 Y CB 0.324 38.793 38.460 0.015 0.000 1.326 31 Y HN 0.069 nan 8.280 nan 0.000 0.567 32 V N 1.816 121.834 119.914 0.173 0.000 2.594 32 V HA -0.255 3.874 4.120 0.015 0.000 0.253 32 V C 1.552 177.703 176.094 0.095 0.000 1.069 32 V CA 2.484 64.851 62.300 0.110 0.000 1.082 32 V CB -0.569 31.302 31.823 0.081 0.000 0.680 32 V HN 0.987 nan 8.190 nan 0.000 0.469 33 D N -0.520 119.943 120.400 0.105 0.000 2.097 33 D HA -0.258 4.391 4.640 0.015 0.000 0.197 33 D C 1.728 178.070 176.300 0.071 0.000 0.984 33 D CA 1.654 55.695 54.000 0.068 0.000 0.826 33 D CB -0.420 40.408 40.800 0.047 0.000 0.973 33 D HN 0.650 nan 8.370 nan 0.000 0.460 34 E N 0.575 120.833 120.200 0.098 0.000 2.077 34 E HA -0.126 4.233 4.350 0.015 0.000 0.193 34 E C 2.296 178.939 176.600 0.072 0.000 0.989 34 E CA 0.364 56.815 56.400 0.085 0.000 0.800 34 E CB -0.163 29.602 29.700 0.109 0.000 0.746 34 E HN 0.140 nan 8.360 nan 0.000 0.452 35 L N 1.013 122.284 121.223 0.080 0.000 1.955 35 L HA -0.188 4.161 4.340 0.015 0.000 0.213 35 L C 2.153 179.068 176.870 0.074 0.000 1.072 35 L CA 1.647 56.532 54.840 0.075 0.000 0.755 35 L CB -0.395 41.717 42.059 0.088 0.000 0.888 35 L HN 0.038 nan 8.230 nan 0.000 0.432 36 I N -0.835 119.780 120.570 0.074 0.000 2.361 36 I HA -0.243 3.935 4.170 0.015 0.000 0.251 36 I C 2.061 178.210 176.117 0.054 0.000 1.133 36 I CA 1.452 62.791 61.300 0.065 0.000 1.413 36 I CB -0.362 37.667 38.000 0.049 0.000 1.073 36 I HN 0.250 nan 8.210 nan 0.000 0.424 37 L N -1.137 120.115 121.223 0.048 0.000 2.638 37 L HA 0.163 4.511 4.340 0.015 0.000 0.232 37 L C 0.913 177.806 176.870 0.039 0.000 1.099 37 L CA 0.220 55.084 54.840 0.039 0.000 0.883 37 L CB 0.108 42.185 42.059 0.032 0.000 1.136 37 L HN 0.122 nan 8.230 nan 0.000 0.492 38 D N -1.573 118.853 120.400 0.043 0.000 2.348 38 D HA 0.076 4.724 4.640 0.015 0.000 0.283 38 D C 1.847 178.170 176.300 0.039 0.000 1.096 38 D CA 0.541 54.564 54.000 0.038 0.000 0.863 38 D CB 0.836 41.658 40.800 0.037 0.000 1.465 38 D HN -0.025 nan 8.370 nan 0.000 0.515 39 V N 1.605 121.546 119.914 0.045 0.000 2.672 39 V HA 0.230 4.359 4.120 0.015 0.000 0.242 39 V C 1.276 177.397 176.094 0.046 0.000 1.059 39 V CA 0.534 62.858 62.300 0.040 0.000 1.081 39 V CB 0.221 32.066 31.823 0.037 0.000 0.752 39 V HN 0.146 nan 8.190 nan 0.000 0.472 40 I N -3.357 117.249 120.570 0.061 0.000 3.343 40 I HA 0.718 4.897 4.170 0.015 0.000 0.315 40 I C -0.595 175.571 176.117 0.082 0.000 1.153 40 I CA -0.702 60.642 61.300 0.074 0.000 0.952 40 I CB 2.205 40.263 38.000 0.096 0.000 1.287 40 I HN -0.135 nan 8.210 nan 0.000 0.472 41 S N 2.306 118.063 115.700 0.095 0.000 2.566 41 S HA 0.477 4.956 4.470 0.015 0.000 0.324 41 S C -0.439 174.236 174.600 0.126 0.000 1.081 41 S CA -0.556 57.701 58.200 0.095 0.000 1.105 41 S CB 0.624 63.873 63.200 0.082 0.000 0.981 41 S HN 0.570 nan 8.310 nan 0.000 0.464 42 M N 5.185 124.861 119.600 0.127 0.000 2.775 42 M HA 0.305 4.794 4.480 0.015 0.000 0.313 42 M C 0.180 176.570 176.300 0.149 0.000 1.429 42 M CA -0.067 55.333 55.300 0.166 0.000 1.494 42 M CB -0.276 32.413 32.600 0.149 0.000 1.274 42 M HN 0.496 nan 8.290 nan 0.000 0.491 43 D N 2.637 123.136 120.400 0.164 0.000 2.194 43 D HA -0.070 4.579 4.640 0.015 0.000 0.204 43 D C -0.623 175.806 176.300 0.215 0.000 0.964 43 D CA 1.289 55.377 54.000 0.148 0.000 0.846 43 D CB 0.082 40.943 40.800 0.102 0.000 0.962 43 D HN 0.566 nan 8.370 nan 0.000 0.490 44 Y N 0.232 120.593 120.300 0.102 0.000 2.361 44 Y HA 0.361 4.923 4.550 0.020 0.000 0.328 44 Y C -1.443 174.572 175.900 0.191 0.000 1.044 44 Y CA -0.853 57.310 58.100 0.104 0.000 1.085 44 Y CB 1.106 39.597 38.460 0.053 0.000 1.194 44 Y HN -0.124 nan 8.280 nan 0.000 0.438 45 H N 5.497 124.293 119.070 -0.458 0.000 3.243 45 H HA 0.211 4.771 4.556 0.007 0.000 0.330 45 H C 0.195 175.214 175.328 -0.514 0.000 1.269 45 H CA -0.244 55.592 56.048 -0.354 0.000 1.632 45 H CB 0.988 30.633 29.762 -0.195 0.000 1.982 45 H HN 0.969 nan 8.280 nan 0.000 0.536 46 E N 1.489 121.391 120.200 -0.496 0.000 2.187 46 E HA -0.151 4.207 4.350 0.015 0.000 0.199 46 E C 1.080 177.527 176.600 -0.254 0.000 1.004 46 E CA 2.268 58.408 56.400 -0.433 0.000 0.813 46 E CB 0.505 29.913 29.700 -0.486 0.000 0.736 46 E HN 0.564 nan 8.360 nan 0.000 0.468 47 T N 0.066 114.533 114.554 -0.145 0.000 2.985 47 T HA -0.040 4.319 4.350 0.015 0.000 0.266 47 T C 1.110 175.711 174.700 -0.164 0.000 1.076 47 T CA 0.557 62.579 62.100 -0.130 0.000 1.135 47 T CB 0.201 69.045 68.868 -0.040 0.000 0.890 47 T HN 0.001 nan 8.240 nan 0.000 0.480 48 L N -0.256 120.839 121.223 -0.213 0.000 2.858 48 L HA 0.481 4.829 4.340 0.015 0.000 0.251 48 L C 0.464 177.254 176.870 -0.134 0.000 1.149 48 L CA 0.108 54.825 54.840 -0.205 0.000 0.955 48 L CB -0.548 41.315 42.059 -0.327 0.000 1.289 48 L HN 0.296 nan 8.230 nan 0.000 0.542 49 M N -0.727 118.798 119.600 -0.124 0.000 2.245 49 M HA 0.080 4.569 4.480 0.015 0.000 0.344 49 M C 1.585 177.850 176.300 -0.060 0.000 1.170 49 M CA 0.196 55.444 55.300 -0.087 0.000 1.135 49 M CB 1.268 33.805 32.600 -0.106 0.000 1.574 49 M HN 0.173 nan 8.290 nan 0.000 0.452 50 A N 3.655 126.453 122.820 -0.036 0.000 1.854 50 A HA 0.139 4.468 4.320 0.015 0.000 0.214 50 A C 1.177 178.752 177.584 -0.016 0.000 1.192 50 A CA 1.392 53.415 52.037 -0.024 0.000 0.611 50 A CB -0.898 18.093 19.000 -0.014 0.000 0.832 50 A HN 0.895 nan 8.150 nan 0.000 0.442 51 G N -1.872 106.925 108.800 -0.005 0.000 2.616 51 G HA2 0.561 4.530 3.960 0.015 0.000 0.268 51 G HA3 0.561 4.530 3.960 0.015 0.000 0.268 51 G C -0.233 174.665 174.900 -0.003 0.000 1.213 51 G CA 0.272 45.375 45.100 0.005 0.000 0.926 51 G HN 1.096 nan 8.290 nan 0.000 0.523 52 A N -1.731 121.088 122.820 -0.001 0.000 2.552 52 A HA 0.953 5.282 4.320 0.015 0.000 0.288 52 A C 0.786 178.358 177.584 -0.020 0.000 1.193 52 A CA 0.548 52.576 52.037 -0.016 0.000 0.713 52 A CB 0.722 19.706 19.000 -0.027 0.000 1.305 52 A HN 2.606 nan 8.150 nan 0.000 0.424 53 G N -0.084 108.680 108.800 -0.060 0.000 2.614 53 G HA2 -0.316 3.653 3.960 0.015 0.000 0.303 53 G HA3 -0.316 3.653 3.960 0.015 0.000 0.303 53 G C 0.783 175.599 174.900 -0.141 0.000 1.270 53 G CA 0.822 45.821 45.100 -0.167 0.000 0.988 53 G HN 1.274 nan 8.290 nan 0.000 0.551 54 H N 0.704 119.788 119.070 0.023 0.000 2.489 54 H HA 0.036 4.603 4.556 0.017 0.000 0.293 54 H C 2.976 178.319 175.328 0.024 0.000 1.066 54 H CA 2.044 58.102 56.048 0.016 0.000 1.305 54 H CB -0.771 28.990 29.762 -0.000 0.000 1.386 54 H HN 0.719 nan 8.280 nan 0.000 0.551 55 A N 1.210 124.099 122.820 0.116 0.000 1.933 55 A HA -0.136 4.192 4.320 0.015 0.000 0.218 55 A C 2.780 180.422 177.584 0.097 0.000 1.175 55 A CA 1.991 54.081 52.037 0.088 0.000 0.628 55 A CB -0.857 18.180 19.000 0.061 0.000 0.814 55 A HN 0.347 nan 8.150 nan 0.000 0.444 56 V N -2.841 117.141 119.914 0.113 0.000 2.488 56 V HA -0.081 4.048 4.120 0.015 0.000 0.246 56 V C 1.893 178.120 176.094 0.222 0.000 1.046 56 V CA 1.966 64.384 62.300 0.195 0.000 1.053 56 V CB -0.762 31.180 31.823 0.198 0.000 0.679 56 V HN 0.365 nan 8.190 nan 0.000 0.458 57 E N 0.825 121.108 120.200 0.139 0.000 2.204 57 E HA -0.138 4.221 4.350 0.015 0.000 0.194 57 E C 2.161 178.787 176.600 0.043 0.000 0.989 57 E CA 1.457 57.895 56.400 0.063 0.000 0.824 57 E CB -0.137 29.608 29.700 0.074 0.000 0.756 57 E HN 0.812 nan 8.360 nan 0.000 0.477 58 E N 0.497 120.735 120.200 0.063 0.000 2.107 58 E HA -0.045 4.314 4.350 0.015 0.000 0.191 58 E C 1.967 178.610 176.600 0.073 0.000 0.982 58 E CA 0.849 57.278 56.400 0.048 0.000 0.809 58 E CB 0.004 29.726 29.700 0.036 0.000 0.756 58 E HN 0.200 nan 8.360 nan 0.000 0.459 59 A N 1.012 123.878 122.820 0.076 0.000 1.873 59 A HA -0.160 4.168 4.320 0.015 0.000 0.215 59 A C 2.148 179.740 177.584 0.014 0.000 1.186 59 A CA 1.051 53.135 52.037 0.077 0.000 0.616 59 A CB -0.583 18.507 19.000 0.151 0.000 0.823 59 A HN 0.260 nan 8.150 nan 0.000 0.442 60 L N -0.738 120.437 121.223 -0.079 0.000 2.017 60 L HA -0.186 4.163 4.340 0.015 0.000 0.208 60 L C 2.353 179.102 176.870 -0.202 0.000 1.073 60 L CA 2.946 57.581 54.840 -0.342 0.000 0.745 60 L CB -0.928 40.608 42.059 -0.871 0.000 0.894 60 L HN 0.621 nan 8.230 nan 0.000 0.432 61 H N -0.743 118.217 119.070 -0.183 0.000 2.353 61 H HA -0.162 4.402 4.556 0.014 0.000 0.298 61 H C 1.957 177.222 175.328 -0.105 0.000 1.103 61 H CA 2.208 58.181 56.048 -0.126 0.000 1.293 61 H CB 0.230 29.947 29.762 -0.075 0.000 1.372 61 H HN 0.433 nan 8.280 nan 0.000 0.501 62 E N -0.147 120.051 120.200 -0.004 0.000 2.170 62 E HA 0.009 4.368 4.350 0.015 0.000 0.191 62 E C 2.423 178.956 176.600 -0.110 0.000 0.981 62 E CA 0.743 57.118 56.400 -0.041 0.000 0.830 62 E CB -0.360 29.357 29.700 0.027 0.000 0.775 62 E HN 0.603 nan 8.360 nan 0.000 0.470 63 A N 2.196 124.929 122.820 -0.144 0.000 1.933 63 A HA -0.131 4.197 4.320 0.015 0.000 0.218 63 A C 2.257 179.602 177.584 -0.399 0.000 1.175 63 A CA 1.262 53.173 52.037 -0.210 0.000 0.628 63 A CB -0.872 18.010 19.000 -0.197 0.000 0.814 63 A HN 0.392 nan 8.150 nan 0.000 0.444 64 I N -3.290 116.980 120.570 -0.500 0.000 3.176 64 I HA -0.059 4.120 4.170 0.015 0.000 0.275 64 I C 1.469 177.508 176.117 -0.130 0.000 1.298 64 I CA 1.335 62.297 61.300 -0.563 0.000 1.445 64 I CB -0.208 37.508 38.000 -0.473 0.000 1.075 64 I HN 0.108 nan 8.210 nan 0.000 0.482 65 K N 1.787 122.108 120.400 -0.132 0.000 2.366 65 K HA 0.167 4.495 4.320 0.015 0.000 0.198 65 K C 1.343 177.968 176.600 0.042 0.000 1.044 65 K CA 0.669 56.926 56.287 -0.049 0.000 0.973 65 K CB 0.082 32.534 32.500 -0.079 0.000 0.767 65 K HN 0.588 nan 8.250 nan 0.000 0.475 66 G N 0.554 109.408 108.800 0.089 0.000 2.736 66 G HA2 0.074 4.043 3.960 0.015 0.000 0.229 66 G HA3 0.074 4.043 3.960 0.015 0.000 0.229 66 G C -1.249 173.824 174.900 0.289 0.000 1.380 66 G CA -0.491 44.698 45.100 0.148 0.000 1.040 66 G HN -0.033 nan 8.290 nan 0.000 0.568 67 D N 0.082 120.611 120.400 0.214 0.000 2.380 67 D HA 0.518 5.167 4.640 0.015 0.000 0.230 67 D C -0.621 175.824 176.300 0.240 0.000 1.154 67 D CA 0.009 54.098 54.000 0.148 0.000 0.859 67 D CB 0.382 41.222 40.800 0.067 0.000 1.045 67 D HN 0.280 nan 8.370 nan 0.000 0.495 68 F N 0.943 120.898 119.950 0.008 0.000 2.685 68 F HA 0.700 5.235 4.527 0.014 0.000 0.315 68 F C -1.627 174.183 175.800 0.017 0.000 1.126 68 F CA -1.282 56.730 58.000 0.020 0.000 0.950 68 F CB 0.615 39.632 39.000 0.029 0.000 1.360 68 F HN -0.052 nan 8.300 nan 0.000 0.469 69 V N 1.671 121.633 119.914 0.081 0.000 2.472 69 V HA 0.415 4.544 4.120 0.015 0.000 0.290 69 V C -0.542 175.673 176.094 0.202 0.000 1.037 69 V CA -0.750 61.551 62.300 0.002 0.000 0.908 69 V CB 1.364 33.210 31.823 0.040 0.000 0.985 69 V HN 1.087 nan 8.190 nan 0.000 0.454 70 C N 6.131 125.483 119.300 0.086 0.000 2.303 70 C HA 0.749 5.218 4.460 0.015 0.000 0.326 70 C C -0.172 174.853 174.990 0.057 0.000 1.285 70 C CA -0.286 58.841 59.018 0.182 0.000 1.675 70 C CB 0.254 28.095 27.740 0.168 0.000 2.289 70 C HN 0.697 nan 8.230 nan 0.000 0.512 71 V N 8.327 128.240 119.914 -0.002 0.000 2.357 71 V HA 0.448 4.577 4.120 0.015 0.000 0.284 71 V C -0.008 175.876 176.094 -0.350 0.000 1.018 71 V CA -0.199 61.972 62.300 -0.215 0.000 0.841 71 V CB 1.217 32.788 31.823 -0.420 0.000 0.991 71 V HN 0.745 nan 8.190 nan 0.000 0.437 72 I N 4.388 124.797 120.570 -0.269 0.000 2.355 72 I HA 0.448 4.627 4.170 0.015 0.000 0.288 72 I C 0.071 176.032 176.117 -0.261 0.000 0.999 72 I CA -0.286 60.888 61.300 -0.209 0.000 1.163 72 I CB 1.692 39.636 38.000 -0.092 0.000 1.316 72 I HN 0.674 nan 8.210 nan 0.000 0.454 73 E N 5.764 125.805 120.200 -0.265 0.000 2.179 73 E HA 0.648 5.006 4.350 0.015 0.000 0.275 73 E C -0.139 176.408 176.600 -0.089 0.000 0.945 73 E CA -0.352 55.929 56.400 -0.198 0.000 0.792 73 E CB 1.679 31.249 29.700 -0.216 0.000 1.125 73 E HN 0.828 nan 8.360 nan 0.000 0.397 74 G N 1.816 110.588 108.800 -0.047 0.000 2.662 74 G HA2 0.055 4.024 3.960 0.015 0.000 0.686 74 G HA3 0.055 4.024 3.960 0.015 0.000 0.686 74 G C -0.018 174.883 174.900 0.002 0.000 1.271 74 G CA -0.630 44.468 45.100 -0.002 0.000 0.816 74 G HN 0.791 nan 8.290 nan 0.000 0.608 75 G N -1.148 107.661 108.800 0.014 0.000 2.528 75 G HA2 0.682 4.650 3.960 0.015 0.000 0.289 75 G HA3 0.682 4.650 3.960 0.015 0.000 0.289 75 G C 0.070 174.991 174.900 0.034 0.000 1.192 75 G CA -0.844 44.267 45.100 0.018 0.000 0.921 75 G HN 0.990 nan 8.290 nan 0.000 0.512 76 I N 1.524 122.125 120.570 0.051 0.000 2.330 76 I HA 0.239 4.418 4.170 0.015 0.000 0.289 76 I C -2.275 173.889 176.117 0.078 0.000 1.001 76 I CA -2.019 59.335 61.300 0.091 0.000 1.193 76 I CB 2.372 40.461 38.000 0.148 0.000 1.345 76 I HN 0.168 nan 8.210 nan 0.000 0.461 77 P HA 0.239 nan 4.420 nan 0.000 0.276 77 P C -0.021 177.326 177.300 0.079 0.000 1.235 77 P CA -0.039 63.096 63.100 0.057 0.000 0.772 77 P CB 0.750 32.518 31.700 0.113 0.000 0.871 78 M N 1.223 120.835 119.600 0.020 0.000 2.268 78 M HA 0.203 4.692 4.480 0.015 0.000 0.355 78 M C 0.886 177.176 176.300 -0.018 0.000 0.938 78 M CA 0.096 55.379 55.300 -0.029 0.000 1.025 78 M CB 1.015 33.570 32.600 -0.074 0.000 1.773 78 M HN 0.392 nan 8.290 nan 0.000 0.613 79 G N 0.054 108.879 108.800 0.042 0.000 2.476 79 G HA2 0.215 4.184 3.960 0.015 0.000 0.269 79 G HA3 0.215 4.184 3.960 0.015 0.000 0.269 79 G C 0.217 175.196 174.900 0.132 0.000 1.195 79 G CA -0.008 45.146 45.100 0.090 0.000 0.843 79 G HN 0.423 nan 8.290 nan 0.000 0.545 80 D N -0.470 119.975 120.400 0.074 0.000 2.955 80 D HA -0.181 4.467 4.640 0.015 0.000 0.226 80 D C 1.532 177.803 176.300 -0.047 0.000 1.178 80 D CA 2.634 56.659 54.000 0.040 0.000 0.808 80 D CB -1.183 39.690 40.800 0.122 0.000 1.099 80 D HN 1.738 nan 8.370 nan 0.000 0.421 81 G N -1.990 106.771 108.800 -0.065 0.000 2.201 81 G HA2 0.044 4.013 3.960 0.015 0.000 0.212 81 G HA3 0.044 4.013 3.960 0.015 0.000 0.212 81 G C 1.263 176.118 174.900 -0.075 0.000 0.994 81 G CA 0.739 45.814 45.100 -0.041 0.000 0.644 81 G HN 1.516 nan 8.290 nan 0.000 0.508 82 G N -0.658 108.043 108.800 -0.165 0.000 2.137 82 G HA2 -0.137 3.832 3.960 0.015 0.000 0.237 82 G HA3 -0.137 3.832 3.960 0.015 0.000 0.237 82 G C 0.777 175.633 174.900 -0.074 0.000 1.002 82 G CA 1.256 46.333 45.100 -0.038 0.000 0.702 82 G HN 2.140 nan 8.290 nan 0.000 0.515 83 Y N -2.765 117.473 120.300 -0.103 0.000 2.583 83 Y HA 0.364 4.922 4.550 0.014 0.000 0.293 83 Y C 2.043 177.863 175.900 -0.133 0.000 1.157 83 Y CA -0.541 57.470 58.100 -0.149 0.000 1.315 83 Y CB -0.649 37.660 38.460 -0.252 0.000 1.021 83 Y HN 0.326 nan 8.280 nan 0.000 0.536 84 W N 1.883 123.183 121.300 -0.001 0.000 2.392 84 W HA 0.167 4.834 4.660 0.013 0.000 0.279 84 W C 1.179 177.736 176.519 0.064 0.000 1.225 84 W CA 0.866 58.243 57.345 0.053 0.000 1.233 84 W CB -0.068 29.334 29.460 -0.096 0.000 1.122 84 W HN 0.223 nan 8.180 nan 0.000 0.561 85 G N 0.661 109.627 108.800 0.277 0.000 2.730 85 G HA2 0.590 4.559 3.960 0.015 0.000 0.291 85 G HA3 0.590 4.559 3.960 0.015 0.000 0.291 85 G C -1.076 173.914 174.900 0.149 0.000 1.456 85 G CA -0.717 44.496 45.100 0.188 0.000 0.996 85 G HN -0.164 nan 8.290 nan 0.000 0.528 86 K N 1.236 121.711 120.400 0.125 0.000 2.422 86 K HA 0.658 4.987 4.320 0.015 0.000 0.251 86 K C -1.281 175.370 176.600 0.085 0.000 0.933 86 K CA -0.878 55.469 56.287 0.101 0.000 0.798 86 K CB 3.391 35.943 32.500 0.086 0.000 1.238 86 K HN 0.251 nan 8.250 nan 0.000 0.428 87 V N 1.529 121.489 119.914 0.078 0.000 2.482 87 V HA 0.387 4.516 4.120 0.015 0.000 0.295 87 V C 0.775 176.902 176.094 0.054 0.000 1.026 87 V CA -0.027 62.316 62.300 0.070 0.000 0.856 87 V CB 1.087 32.965 31.823 0.092 0.000 1.001 87 V HN 1.120 nan 8.190 nan 0.000 0.424 88 G N 3.540 112.361 108.800 0.035 0.000 2.184 88 G HA2 -0.027 3.942 3.960 0.015 0.000 0.264 88 G HA3 -0.027 3.942 3.960 0.015 0.000 0.264 88 G C 1.197 176.118 174.900 0.035 0.000 0.975 88 G CA 0.790 45.905 45.100 0.025 0.000 0.642 88 G HN 2.292 nan 8.290 nan 0.000 0.536 89 G N -1.442 107.382 108.800 0.040 0.000 2.213 89 G HA2 -0.200 3.768 3.960 0.015 0.000 0.226 89 G HA3 -0.200 3.768 3.960 0.015 0.000 0.226 89 G C 0.311 175.241 174.900 0.050 0.000 0.992 89 G CA 0.710 45.834 45.100 0.040 0.000 0.632 89 G HN 0.968 nan 8.290 nan 0.000 0.511 90 R N 0.948 121.481 120.500 0.056 0.000 2.297 90 R HA 0.381 4.730 4.340 0.015 0.000 0.308 90 R C -0.272 176.076 176.300 0.081 0.000 1.029 90 R CA -0.822 55.316 56.100 0.063 0.000 0.929 90 R CB 0.451 30.782 30.300 0.053 0.000 1.046 90 R HN 0.180 nan 8.270 nan 0.000 0.461 91 N N 2.809 121.568 118.700 0.099 0.000 2.454 91 N HA -0.050 4.699 4.740 0.015 0.000 0.254 91 N C 1.187 176.770 175.510 0.122 0.000 1.228 91 N CA 0.351 53.476 53.050 0.125 0.000 0.900 91 N CB 0.543 39.120 38.487 0.150 0.000 1.089 91 N HN 0.525 nan 8.380 nan 0.000 0.449 92 M N 0.840 120.518 119.600 0.130 0.000 2.106 92 M HA -0.253 4.236 4.480 0.015 0.000 0.259 92 M C 1.644 178.008 176.300 0.106 0.000 1.068 92 M CA 1.719 57.087 55.300 0.113 0.000 1.100 92 M CB -0.366 32.307 32.600 0.121 0.000 1.351 92 M HN 0.637 nan 8.290 nan 0.000 0.404 93 Y N 1.321 121.652 120.300 0.051 0.000 2.224 93 Y HA -0.271 4.287 4.550 0.014 0.000 0.289 93 Y C 1.941 177.865 175.900 0.039 0.000 1.146 93 Y CA 1.714 59.839 58.100 0.041 0.000 1.182 93 Y CB -0.288 38.194 38.460 0.037 0.000 0.983 93 Y HN 0.243 nan 8.280 nan 0.000 0.524 94 D N 0.322 120.751 120.400 0.048 0.000 2.097 94 D HA -0.187 4.462 4.640 0.015 0.000 0.195 94 D C 2.243 178.491 176.300 -0.087 0.000 0.989 94 D CA 2.036 56.025 54.000 -0.019 0.000 0.827 94 D CB -0.366 40.485 40.800 0.085 0.000 0.966 94 D HN 0.466 nan 8.370 nan 0.000 0.456 95 I N 0.785 121.332 120.570 -0.038 0.000 2.163 95 I HA -0.308 3.871 4.170 0.015 0.000 0.243 95 I C 2.707 178.777 176.117 -0.079 0.000 1.085 95 I CA 0.889 62.165 61.300 -0.040 0.000 1.347 95 I CB -0.473 37.527 38.000 -0.000 0.000 1.044 95 I HN 0.046 nan 8.210 nan 0.000 0.408 96 C N 0.814 120.044 119.300 -0.116 0.000 2.429 96 C HA -0.097 4.372 4.460 0.015 0.000 0.277 96 C C 3.222 178.092 174.990 -0.200 0.000 1.262 96 C CA 0.818 59.757 59.018 -0.133 0.000 1.733 96 C CB -1.318 26.339 27.740 -0.137 0.000 2.010 96 C HN 0.615 nan 8.230 nan 0.000 0.483 97 A N 0.359 122.956 122.820 -0.372 0.000 1.972 97 A HA -0.228 4.101 4.320 0.015 0.000 0.219 97 A C 2.123 179.618 177.584 -0.149 0.000 1.169 97 A CA 1.985 53.810 52.037 -0.353 0.000 0.635 97 A CB -0.575 18.093 19.000 -0.553 0.000 0.810 97 A HN 0.784 nan 8.150 nan 0.000 0.446 98 E N -0.377 119.757 120.200 -0.110 0.000 2.051 98 E HA -0.079 4.280 4.350 0.015 0.000 0.189 98 E C 1.767 178.358 176.600 -0.015 0.000 0.979 98 E CA 1.322 57.693 56.400 -0.048 0.000 0.803 98 E CB -0.123 29.555 29.700 -0.035 0.000 0.761 98 E HN 0.262 nan 8.360 nan 0.000 0.451 99 V N 1.617 121.526 119.914 -0.009 0.000 2.302 99 V HA -0.144 3.985 4.120 0.015 0.000 0.243 99 V C 2.607 178.783 176.094 0.136 0.000 1.036 99 V CA 1.643 63.984 62.300 0.069 0.000 1.020 99 V CB -0.840 31.006 31.823 0.037 0.000 0.657 99 V HN 0.478 nan 8.190 nan 0.000 0.453 100 A N 1.078 123.930 122.820 0.054 0.000 1.884 100 A HA -0.189 4.140 4.320 0.015 0.000 0.219 100 A C 0.566 178.144 177.584 -0.009 0.000 1.197 100 A CA 2.534 54.586 52.037 0.025 0.000 0.637 100 A CB -2.151 16.838 19.000 -0.018 0.000 0.827 100 A HN 0.571 nan 8.150 nan 0.000 0.450 101 P HA -0.095 nan 4.420 nan 0.000 0.222 101 P C 0.761 178.041 177.300 -0.033 0.000 1.147 101 P CA 1.326 64.410 63.100 -0.027 0.000 0.790 101 P CB -0.065 31.623 31.700 -0.019 0.000 0.780 102 K N -0.891 119.516 120.400 0.012 0.000 2.426 102 K HA 0.242 4.571 4.320 0.015 0.000 0.193 102 K C 0.993 177.461 176.600 -0.220 0.000 1.028 102 K CA -0.151 56.145 56.287 0.015 0.000 1.047 102 K CB 0.003 32.616 32.500 0.190 0.000 0.821 102 K HN 0.079 nan 8.250 nan 0.000 0.513 103 A N 1.359 123.902 122.820 -0.462 0.000 2.332 103 A HA 0.116 4.445 4.320 0.015 0.000 0.258 103 A C 0.794 178.052 177.584 -0.544 0.000 1.087 103 A CA -0.275 51.153 52.037 -1.014 0.000 0.802 103 A CB 0.479 19.087 19.000 -0.653 0.000 1.042 103 A HN -0.020 nan 8.150 nan 0.000 0.489 104 K N -0.054 120.046 120.400 -0.500 0.000 2.296 104 K HA 0.196 4.525 4.320 0.015 0.000 0.200 104 K C 0.494 176.990 176.600 -0.174 0.000 1.048 104 K CA 1.327 57.463 56.287 -0.253 0.000 0.966 104 K CB -0.235 32.154 32.500 -0.185 0.000 0.754 104 K HN 0.842 nan 8.250 nan 0.000 0.466 105 A N 0.195 122.906 122.820 -0.181 0.000 2.589 105 A HA 0.547 4.875 4.320 0.015 0.000 0.296 105 A C -1.312 176.211 177.584 -0.101 0.000 1.062 105 A CA -0.690 51.282 52.037 -0.107 0.000 0.686 105 A CB 1.647 20.606 19.000 -0.067 0.000 1.282 105 A HN -0.133 nan 8.150 nan 0.000 0.404 106 V N 2.074 121.952 119.914 -0.061 0.000 2.540 106 V HA 0.552 4.681 4.120 0.015 0.000 0.302 106 V C -0.535 175.550 176.094 -0.014 0.000 1.035 106 V CA -0.284 61.993 62.300 -0.038 0.000 0.873 106 V CB 1.652 33.452 31.823 -0.039 0.000 0.992 106 V HN 0.718 nan 8.190 nan 0.000 0.428 107 I N 3.600 124.171 120.570 0.002 0.000 2.382 107 I HA 0.608 4.786 4.170 0.015 0.000 0.286 107 I C 0.344 176.458 176.117 -0.006 0.000 1.002 107 I CA -0.602 60.719 61.300 0.035 0.000 1.135 107 I CB 1.831 39.902 38.000 0.119 0.000 1.288 107 I HN 0.708 nan 8.210 nan 0.000 0.448 108 A N 8.093 130.894 122.820 -0.031 0.000 2.310 108 A HA 0.495 4.824 4.320 0.015 0.000 0.300 108 A C -0.410 177.126 177.584 -0.080 0.000 1.269 108 A CA -0.256 51.730 52.037 -0.085 0.000 0.909 108 A CB 0.266 19.197 19.000 -0.116 0.000 1.144 108 A HN 0.740 nan 8.150 nan 0.000 0.540 109 I N 3.249 123.746 120.570 -0.122 0.000 2.321 109 I HA 0.579 4.758 4.170 0.015 0.000 0.291 109 I C 0.515 176.573 176.117 -0.098 0.000 0.998 109 I CA 0.587 61.812 61.300 -0.126 0.000 1.227 109 I CB 0.779 38.583 38.000 -0.327 0.000 1.368 109 I HN 1.095 nan 8.210 nan 0.000 0.466 110 G N 3.976 112.752 108.800 -0.040 0.000 2.719 110 G HA2 -0.209 3.760 3.960 0.015 0.000 0.686 110 G HA3 -0.209 3.760 3.960 0.015 0.000 0.686 110 G C 0.224 175.128 174.900 0.008 0.000 1.201 110 G CA -0.229 44.880 45.100 0.014 0.000 0.768 110 G HN 0.644 nan 8.290 nan 0.000 0.629 111 T N 0.623 115.244 114.554 0.111 0.000 2.897 111 T HA -0.193 4.165 4.350 0.015 0.000 0.271 111 T C 2.541 177.334 174.700 0.155 0.000 1.084 111 T CA 2.228 64.436 62.100 0.181 0.000 1.123 111 T CB -0.286 68.847 68.868 0.442 0.000 0.865 111 T HN 0.728 nan 8.240 nan 0.000 0.496 112 C N 1.312 120.694 119.300 0.138 0.000 2.476 112 C HA 0.170 4.639 4.460 0.015 0.000 0.278 112 C C 3.190 178.186 174.990 0.009 0.000 1.274 112 C CA 0.270 59.344 59.018 0.093 0.000 1.713 112 C CB -1.336 26.449 27.740 0.076 0.000 2.039 112 C HN 0.651 nan 8.230 nan 0.000 0.484 113 A N 1.201 123.996 122.820 -0.041 0.000 1.930 113 A HA -0.151 4.178 4.320 0.015 0.000 0.217 113 A C 2.283 179.778 177.584 -0.149 0.000 1.175 113 A CA 2.496 54.485 52.037 -0.080 0.000 0.627 113 A CB -1.123 17.816 19.000 -0.102 0.000 0.815 113 A HN 0.684 nan 8.150 nan 0.000 0.443 114 T N -3.320 111.065 114.554 -0.282 0.000 2.701 114 T HA -0.122 4.237 4.350 0.015 0.000 0.263 114 T C 1.503 175.775 174.700 -0.714 0.000 1.040 114 T CA 1.662 63.391 62.100 -0.618 0.000 1.147 114 T CB -0.456 67.866 68.868 -0.909 0.000 0.865 114 T HN 0.480 nan 8.240 nan 0.000 0.426 115 Y N 0.339 120.681 120.300 0.069 0.000 2.432 115 Y HA 0.630 5.189 4.550 0.015 0.000 0.252 115 Y C 2.026 177.973 175.900 0.079 0.000 1.097 115 Y CA -0.621 57.526 58.100 0.078 0.000 1.250 115 Y CB 0.662 39.185 38.460 0.104 0.000 1.245 115 Y HN 0.517 nan 8.280 nan 0.000 0.522 116 G N -0.948 107.943 108.800 0.153 0.000 3.288 116 G HA2 0.178 4.147 3.960 0.015 0.000 0.195 116 G HA3 0.178 4.147 3.960 0.015 0.000 0.195 116 G C 0.874 175.826 174.900 0.087 0.000 1.093 116 G CA -0.054 45.107 45.100 0.103 0.000 0.852 116 G HN 0.909 nan 8.290 nan 0.000 0.453 117 G N -0.825 108.088 108.800 0.188 0.000 2.601 117 G HA2 0.002 3.971 3.960 0.015 0.000 0.252 117 G HA3 0.002 3.971 3.960 0.015 0.000 0.252 117 G C 1.293 176.135 174.900 -0.097 0.000 1.294 117 G CA 1.550 46.792 45.100 0.237 0.000 0.912 117 G HN 1.617 nan 8.290 nan 0.000 0.574 118 V N 1.561 121.240 119.914 -0.391 0.000 2.250 118 V HA -0.254 3.875 4.120 0.015 0.000 0.250 118 V C 3.064 178.802 176.094 -0.593 0.000 1.060 118 V CA 3.533 65.195 62.300 -1.064 0.000 1.030 118 V CB -0.570 30.680 31.823 -0.954 0.000 0.643 118 V HN 0.941 nan 8.190 nan 0.000 0.445 119 Q N 0.170 119.775 119.800 -0.326 0.000 2.437 119 Q HA -0.019 4.330 4.340 0.015 0.000 0.210 119 Q C 1.790 177.660 176.000 -0.217 0.000 0.972 119 Q CA 1.664 57.318 55.803 -0.249 0.000 0.903 119 Q CB -0.565 28.065 28.738 -0.181 0.000 0.967 119 Q HN 0.671 nan 8.270 nan 0.000 0.486 120 A N 0.671 123.382 122.820 -0.182 0.000 2.238 120 A HA 0.520 4.848 4.320 0.015 0.000 0.210 120 A C 1.201 178.718 177.584 -0.111 0.000 1.179 120 A CA 0.292 52.261 52.037 -0.114 0.000 0.827 120 A CB -0.118 18.861 19.000 -0.034 0.000 0.856 120 A HN 0.437 nan 8.150 nan 0.000 0.488 121 A N 0.603 123.317 122.820 -0.175 0.000 2.448 121 A HA 0.376 4.704 4.320 0.015 0.000 0.239 121 A C 0.317 177.836 177.584 -0.110 0.000 1.080 121 A CA -0.210 51.754 52.037 -0.120 0.000 0.779 121 A CB -0.002 18.895 19.000 -0.172 0.000 1.026 121 A HN 0.478 nan 8.150 nan 0.000 0.499 122 K N 1.394 121.751 120.400 -0.071 0.000 2.489 122 K HA 0.155 4.484 4.320 0.015 0.000 0.278 122 K C -1.648 174.903 176.600 -0.082 0.000 1.000 122 K CA -0.447 55.799 56.287 -0.069 0.000 1.012 122 K CB 0.341 32.811 32.500 -0.050 0.000 0.903 122 K HN 0.551 nan 8.250 nan 0.000 0.485 123 P HA 0.003 nan 4.420 nan 0.000 0.254 123 P C -0.950 176.285 177.300 -0.109 0.000 1.494 123 P CA -0.052 62.999 63.100 -0.081 0.000 0.961 123 P CB -0.137 31.522 31.700 -0.068 0.000 1.493 124 N N 1.410 120.027 118.700 -0.138 0.000 2.642 124 N HA -0.126 4.622 4.740 0.015 0.000 0.269 124 N C -1.485 173.880 175.510 -0.240 0.000 1.073 124 N CA -0.388 52.555 53.050 -0.179 0.000 0.748 124 N CB -0.073 38.333 38.487 -0.135 0.000 0.894 124 N HN 0.108 nan 8.380 nan 0.000 0.548 125 P HA -0.215 nan 4.420 nan 0.000 0.216 125 P C 1.350 178.219 177.300 -0.718 0.000 1.154 125 P CA 2.053 64.915 63.100 -0.396 0.000 0.865 125 P CB -0.129 31.343 31.700 -0.380 0.000 0.789 126 T N -5.685 108.341 114.554 -0.880 0.000 3.107 126 T HA 0.355 4.713 4.350 0.015 0.000 0.249 126 T C 1.367 175.704 174.700 -0.605 0.000 1.096 126 T CA 0.376 61.699 62.100 -1.295 0.000 1.012 126 T CB -0.981 67.279 68.868 -1.013 0.000 0.977 126 T HN 0.280 nan 8.240 nan 0.000 0.527 127 G N 1.528 110.123 108.800 -0.341 0.000 2.221 127 G HA2 -0.251 3.718 3.960 0.015 0.000 0.265 127 G HA3 -0.251 3.718 3.960 0.015 0.000 0.265 127 G C 0.099 174.927 174.900 -0.119 0.000 1.041 127 G CA 0.252 45.254 45.100 -0.165 0.000 0.807 127 G HN 0.680 nan 8.290 nan 0.000 0.502 128 T N -0.165 114.308 114.554 -0.136 0.000 2.926 128 T HA 0.515 4.874 4.350 0.015 0.000 0.307 128 T C 0.734 175.416 174.700 -0.029 0.000 1.059 128 T CA 0.595 62.653 62.100 -0.070 0.000 1.122 128 T CB 1.894 70.712 68.868 -0.083 0.000 0.972 128 T HN 1.575 nan 8.240 nan 0.000 0.545 129 V N 0.030 119.949 119.914 0.008 0.000 3.181 129 V HA 0.992 5.121 4.120 0.015 0.000 0.308 129 V C 0.205 176.326 176.094 0.045 0.000 1.214 129 V CA -0.991 61.329 62.300 0.033 0.000 1.053 129 V CB 1.581 33.424 31.823 0.034 0.000 1.069 129 V HN 0.926 nan 8.190 nan 0.000 0.441 130 G N 0.036 108.870 108.800 0.057 0.000 2.580 130 G HA2 0.460 4.429 3.960 0.015 0.000 0.278 130 G HA3 0.460 4.429 3.960 0.015 0.000 0.278 130 G C 0.740 175.658 174.900 0.029 0.000 1.212 130 G CA 0.072 45.188 45.100 0.026 0.000 0.939 130 G HN 1.089 nan 8.290 nan 0.000 0.513 131 V N 0.872 120.785 119.914 -0.001 0.000 2.214 131 V HA -0.231 3.898 4.120 0.015 0.000 0.245 131 V C 2.752 178.860 176.094 0.022 0.000 1.047 131 V CA 2.099 64.402 62.300 0.005 0.000 0.998 131 V CB -0.586 31.218 31.823 -0.031 0.000 0.633 131 V HN 0.648 nan 8.190 nan 0.000 0.446 132 N N -0.128 118.579 118.700 0.011 0.000 2.272 132 N HA -0.208 4.541 4.740 0.015 0.000 0.185 132 N C 1.863 177.403 175.510 0.050 0.000 1.014 132 N CA 1.666 54.734 53.050 0.029 0.000 0.870 132 N CB -0.303 38.202 38.487 0.030 0.000 0.975 132 N HN 0.759 nan 8.380 nan 0.000 0.433 133 E N 0.374 120.610 120.200 0.060 0.000 2.112 133 E HA 0.023 4.381 4.350 0.015 0.000 0.190 133 E C 1.765 178.408 176.600 0.072 0.000 0.979 133 E CA 0.868 57.306 56.400 0.063 0.000 0.814 133 E CB 0.034 29.773 29.700 0.065 0.000 0.762 133 E HN 0.292 nan 8.360 nan 0.000 0.460 134 A N 0.647 123.524 122.820 0.095 0.000 1.874 134 A HA 0.041 4.370 4.320 0.015 0.000 0.214 134 A C 1.935 179.651 177.584 0.221 0.000 1.189 134 A CA 0.811 52.946 52.037 0.164 0.000 0.615 134 A CB -0.193 18.934 19.000 0.213 0.000 0.830 134 A HN 0.314 nan 8.150 nan 0.000 0.443 135 L N -0.870 120.439 121.223 0.143 0.000 2.693 135 L HA 0.208 4.557 4.340 0.015 0.000 0.235 135 L C 2.302 179.209 176.870 0.062 0.000 1.127 135 L CA 0.328 55.228 54.840 0.100 0.000 0.914 135 L CB -0.258 41.821 42.059 0.033 0.000 1.193 135 L HN 0.414 nan 8.230 nan 0.000 0.502 136 G N 1.852 110.686 108.800 0.057 0.000 2.469 136 G HA2 -0.297 3.672 3.960 0.015 0.000 0.219 136 G HA3 -0.297 3.672 3.960 0.015 0.000 0.219 136 G C 1.594 176.517 174.900 0.038 0.000 1.150 136 G CA 0.912 46.035 45.100 0.039 0.000 0.763 136 G HN 0.514 nan 8.290 nan 0.000 0.561 137 K N 0.546 120.976 120.400 0.051 0.000 2.504 137 K HA 0.139 4.468 4.320 0.015 0.000 0.195 137 K C 1.541 178.169 176.600 0.046 0.000 1.036 137 K CA 0.569 56.884 56.287 0.047 0.000 0.984 137 K CB -0.178 32.355 32.500 0.055 0.000 0.788 137 K HN 0.406 nan 8.250 nan 0.000 0.488 138 L N 0.207 121.456 121.223 0.044 0.000 2.667 138 L HA 0.263 4.612 4.340 0.015 0.000 0.232 138 L C 0.834 177.711 176.870 0.012 0.000 1.138 138 L CA 0.286 55.143 54.840 0.029 0.000 0.921 138 L CB 0.333 42.404 42.059 0.020 0.000 1.180 138 L HN 0.522 nan 8.230 nan 0.000 0.487 139 G N 0.471 109.279 108.800 0.013 0.000 2.157 139 G HA2 -0.244 3.725 3.960 0.015 0.000 0.248 139 G HA3 -0.244 3.725 3.960 0.015 0.000 0.248 139 G C 0.223 175.120 174.900 -0.004 0.000 0.979 139 G CA -0.004 45.098 45.100 0.003 0.000 0.650 139 G HN 0.099 nan 8.290 nan 0.000 0.529 140 V N 0.630 120.542 119.914 -0.002 0.000 2.508 140 V HA 0.429 4.558 4.120 0.015 0.000 0.281 140 V C 0.635 176.727 176.094 -0.003 0.000 1.041 140 V CA 0.341 62.635 62.300 -0.010 0.000 1.016 140 V CB 1.360 33.175 31.823 -0.012 0.000 0.984 140 V HN 0.299 nan 8.190 nan 0.000 0.478 141 K N 4.132 124.526 120.400 -0.010 0.000 2.624 141 K HA 0.599 4.927 4.320 0.015 0.000 0.200 141 K C -0.137 176.455 176.600 -0.013 0.000 1.036 141 K CA -0.215 56.069 56.287 -0.006 0.000 1.029 141 K CB 1.613 34.109 32.500 -0.006 0.000 1.317 141 K HN 0.804 nan 8.250 nan 0.000 0.555 142 A N 2.600 125.411 122.820 -0.015 0.000 2.351 142 A HA 0.378 4.707 4.320 0.015 0.000 0.257 142 A C 0.127 177.701 177.584 -0.017 0.000 1.087 142 A CA -0.442 51.582 52.037 -0.021 0.000 0.798 142 A CB 0.156 19.136 19.000 -0.034 0.000 1.033 142 A HN 0.667 nan 8.150 nan 0.000 0.488 143 I N 2.211 122.777 120.570 -0.007 0.000 2.416 143 I HA 0.057 4.236 4.170 0.015 0.000 0.288 143 I C -0.192 175.916 176.117 -0.015 0.000 1.051 143 I CA -0.198 61.107 61.300 0.008 0.000 1.375 143 I CB 0.526 38.550 38.000 0.040 0.000 1.407 143 I HN 0.500 nan 8.210 nan 0.000 0.516 144 N N 7.752 126.422 118.700 -0.050 0.000 2.439 144 N HA 0.310 5.059 4.740 0.015 0.000 0.249 144 N C -0.570 174.850 175.510 -0.150 0.000 1.003 144 N CA -0.334 52.634 53.050 -0.137 0.000 0.942 144 N CB 1.295 39.666 38.487 -0.193 0.000 1.115 144 N HN 0.347 nan 8.380 nan 0.000 0.505 145 I N 1.912 122.440 120.570 -0.069 0.000 2.282 145 I HA 0.296 4.475 4.170 0.015 0.000 0.290 145 I C 0.801 176.887 176.117 -0.052 0.000 1.090 145 I CA -0.861 60.455 61.300 0.027 0.000 1.231 145 I CB -0.300 37.846 38.000 0.244 0.000 1.434 145 I HN 0.252 nan 8.210 nan 0.000 0.487 146 A N 4.573 127.230 122.820 -0.272 0.000 2.304 146 A HA 0.868 5.197 4.320 0.015 0.000 0.271 146 A C 0.641 178.332 177.584 0.179 0.000 1.091 146 A CA 0.343 52.329 52.037 -0.085 0.000 0.812 146 A CB 0.771 19.727 19.000 -0.074 0.000 1.056 146 A HN 1.069 nan 8.150 nan 0.000 0.489 147 G N -2.077 106.821 108.800 0.163 0.000 2.334 147 G HA2 0.293 4.262 3.960 0.015 0.000 0.566 147 G HA3 0.293 4.262 3.960 0.015 0.000 0.566 147 G C -0.815 174.167 174.900 0.137 0.000 1.413 147 G CA -0.105 45.091 45.100 0.160 0.000 0.993 147 G HN 1.865 nan 8.290 nan 0.000 0.642 148 C N 3.328 122.683 119.300 0.092 0.000 3.495 148 C HA 0.681 5.149 4.460 0.015 0.000 0.201 148 C C -1.398 173.635 174.990 0.073 0.000 1.408 148 C CA -0.745 58.356 59.018 0.139 0.000 1.367 148 C CB -1.019 26.865 27.740 0.239 0.000 1.845 148 C HN 0.823 nan 8.230 nan 0.000 0.500 149 P HA 0.630 nan 4.420 nan 0.000 0.284 149 P C -2.979 174.416 177.300 0.158 0.000 1.287 149 P CA -1.437 61.722 63.100 0.099 0.000 0.824 149 P CB 0.472 32.217 31.700 0.075 0.000 1.180 150 P HA 0.120 nan 4.420 nan 0.000 0.274 150 P C 0.007 177.444 177.300 0.228 0.000 1.256 150 P CA -0.353 62.881 63.100 0.223 0.000 0.795 150 P CB 0.248 32.074 31.700 0.210 0.000 1.038 151 N N 1.484 120.252 118.700 0.113 0.000 2.483 151 N HA 0.020 4.769 4.740 0.015 0.000 0.264 151 N C -1.569 173.905 175.510 -0.060 0.000 1.197 151 N CA -1.323 51.665 53.050 -0.104 0.000 0.927 151 N CB 0.147 38.371 38.487 -0.438 0.000 1.065 151 N HN 0.152 nan 8.380 nan 0.000 0.461 152 P HA -0.189 nan 4.420 nan 0.000 0.217 152 P C 1.701 178.980 177.300 -0.036 0.000 1.151 152 P CA 1.294 64.411 63.100 0.028 0.000 0.849 152 P CB 0.119 31.826 31.700 0.013 0.000 0.787 153 M N -0.736 118.758 119.600 -0.176 0.000 2.144 153 M HA -0.240 4.249 4.480 0.015 0.000 0.260 153 M C 1.406 177.404 176.300 -0.504 0.000 1.067 153 M CA 2.034 57.160 55.300 -0.289 0.000 1.095 153 M CB -0.572 31.812 32.600 -0.359 0.000 1.365 153 M HN -0.015 nan 8.290 nan 0.000 0.406 154 N N -1.018 117.328 118.700 -0.590 0.000 2.396 154 N HA -0.114 4.635 4.740 0.015 0.000 0.180 154 N C 1.487 176.872 175.510 -0.208 0.000 1.028 154 N CA 0.955 53.475 53.050 -0.883 0.000 0.893 154 N CB -0.036 38.119 38.487 -0.552 0.000 0.967 154 N HN 0.348 nan 8.380 nan 0.000 0.440 155 F N 1.335 121.198 119.950 -0.144 0.000 2.188 155 F HA 0.065 4.608 4.527 0.025 0.000 0.289 155 F C 1.958 177.773 175.800 0.025 0.000 1.082 155 F CA 0.536 58.537 58.000 0.003 0.000 1.282 155 F CB -0.445 38.576 39.000 0.036 0.000 1.060 155 F HN -0.283 nan 8.300 nan 0.000 0.493 156 V N 0.872 120.700 119.914 -0.143 0.000 2.407 156 V HA -0.188 3.941 4.120 0.015 0.000 0.248 156 V C 2.684 178.696 176.094 -0.136 0.000 1.055 156 V CA 1.919 64.095 62.300 -0.207 0.000 1.049 156 V CB -1.670 30.141 31.823 -0.021 0.000 0.662 156 V HN 0.581 nan 8.190 nan 0.000 0.455 157 G N -1.064 107.696 108.800 -0.066 0.000 2.484 157 G HA2 -0.157 3.812 3.960 0.015 0.000 0.218 157 G HA3 -0.157 3.812 3.960 0.015 0.000 0.218 157 G C 1.655 176.693 174.900 0.231 0.000 1.130 157 G CA 1.272 46.440 45.100 0.114 0.000 0.784 157 G HN 0.467 nan 8.290 nan 0.000 0.543 158 T N 0.177 114.827 114.554 0.160 0.000 2.937 158 T HA 0.022 4.381 4.350 0.015 0.000 0.260 158 T C 2.540 177.254 174.700 0.025 0.000 1.051 158 T CA 0.615 62.817 62.100 0.170 0.000 1.141 158 T CB 0.012 68.992 68.868 0.187 0.000 0.879 158 T HN 0.030 nan 8.240 nan 0.000 0.459 159 V N 1.483 121.295 119.914 -0.170 0.000 2.237 159 V HA -0.157 3.972 4.120 0.015 0.000 0.245 159 V C 2.633 178.693 176.094 -0.057 0.000 1.046 159 V CA 1.563 63.753 62.300 -0.183 0.000 1.007 159 V CB -0.569 31.050 31.823 -0.340 0.000 0.638 159 V HN 0.288 nan 8.190 nan 0.000 0.445 160 V N -0.029 119.864 119.914 -0.036 0.000 2.469 160 V HA -0.320 3.809 4.120 0.015 0.000 0.251 160 V C 2.349 178.470 176.094 0.045 0.000 1.064 160 V CA 2.417 64.722 62.300 0.008 0.000 1.066 160 V CB -1.025 30.808 31.823 0.016 0.000 0.667 160 V HN 0.720 nan 8.190 nan 0.000 0.461 161 H N -0.510 118.553 119.070 -0.012 0.000 2.299 161 H HA -0.155 4.410 4.556 0.014 0.000 0.302 161 H C 2.306 177.620 175.328 -0.023 0.000 1.078 161 H CA 1.976 58.016 56.048 -0.013 0.000 1.323 161 H CB 0.075 29.832 29.762 -0.009 0.000 1.381 161 H HN 0.329 nan 8.280 nan 0.000 0.498 162 L N 0.781 122.009 121.223 0.008 0.000 2.081 162 L HA -0.181 4.168 4.340 0.015 0.000 0.212 162 L C 2.268 179.078 176.870 -0.100 0.000 1.080 162 L CA 1.152 55.957 54.840 -0.059 0.000 0.754 162 L CB -0.646 41.415 42.059 0.003 0.000 0.893 162 L HN 0.242 nan 8.230 nan 0.000 0.433 163 L N -1.728 119.453 121.223 -0.070 0.000 2.341 163 L HA -0.008 4.341 4.340 0.015 0.000 0.214 163 L C 2.306 179.133 176.870 -0.072 0.000 1.115 163 L CA 1.666 56.473 54.840 -0.055 0.000 0.820 163 L CB -0.771 41.272 42.059 -0.027 0.000 0.944 163 L HN 0.565 nan 8.230 nan 0.000 0.452 164 T N -4.617 109.876 114.554 -0.103 0.000 3.111 164 T HA 0.026 4.385 4.350 0.015 0.000 0.236 164 T C 1.717 176.324 174.700 -0.155 0.000 0.984 164 T CA 0.137 62.178 62.100 -0.097 0.000 1.195 164 T CB -0.029 68.806 68.868 -0.054 0.000 0.929 164 T HN 0.092 nan 8.240 nan 0.000 0.431 165 K N 1.013 121.236 120.400 -0.295 0.000 2.352 165 K HA 0.570 4.898 4.320 0.015 0.000 0.194 165 K C 1.135 177.494 176.600 -0.403 0.000 1.038 165 K CA 0.258 56.331 56.287 -0.356 0.000 1.023 165 K CB 0.603 32.876 32.500 -0.378 0.000 0.840 165 K HN 0.655 nan 8.250 nan 0.000 0.519 166 G N 1.573 110.109 108.800 -0.440 0.000 2.362 166 G HA2 -0.170 3.799 3.960 0.015 0.000 0.517 166 G HA3 -0.170 3.799 3.960 0.015 0.000 0.517 166 G C -1.343 173.452 174.900 -0.176 0.000 1.256 166 G CA -0.652 44.309 45.100 -0.233 0.000 1.027 166 G HN 0.076 nan 8.290 nan 0.000 0.491 167 M N 2.918 122.500 119.600 -0.031 0.000 2.227 167 M HA 0.468 4.957 4.480 0.015 0.000 0.349 167 M C -1.357 175.039 176.300 0.161 0.000 1.443 167 M CA -1.149 54.188 55.300 0.062 0.000 1.110 167 M CB 0.509 33.121 32.600 0.022 0.000 1.773 167 M HN 0.516 nan 8.290 nan 0.000 0.463 168 P HA 0.062 nan 4.420 nan 0.000 0.274 168 P C -1.110 176.200 177.300 0.018 0.000 1.237 168 P CA -0.275 62.875 63.100 0.082 0.000 0.793 168 P CB 0.512 32.148 31.700 -0.107 0.000 0.977 169 E N 1.581 121.764 120.200 -0.027 0.000 2.360 169 E HA 0.184 4.543 4.350 0.015 0.000 0.269 169 E C -0.663 175.922 176.600 -0.025 0.000 1.022 169 E CA -0.276 56.110 56.400 -0.024 0.000 0.887 169 E CB 0.306 29.983 29.700 -0.038 0.000 0.990 169 E HN 0.348 nan 8.360 nan 0.000 0.426 170 L N 2.861 124.078 121.223 -0.010 0.000 2.313 170 L HA 0.351 4.699 4.340 0.015 0.000 0.268 170 L C 0.202 177.064 176.870 -0.013 0.000 1.010 170 L CA -1.166 53.672 54.840 -0.003 0.000 0.814 170 L CB 1.338 43.400 42.059 0.003 0.000 1.304 170 L HN 0.673 nan 8.230 nan 0.000 0.441 171 D N -0.570 119.820 120.400 -0.017 0.000 2.478 171 D HA 0.154 4.803 4.640 0.015 0.000 0.263 171 D C 0.286 176.564 176.300 -0.038 0.000 1.153 171 D CA -0.586 53.386 54.000 -0.047 0.000 1.038 171 D CB 0.840 41.588 40.800 -0.086 0.000 1.120 171 D HN 0.302 nan 8.370 nan 0.000 0.564 172 K N -1.352 119.018 120.400 -0.050 0.000 2.504 172 K HA -0.052 4.276 4.320 0.015 0.000 0.195 172 K C 1.068 177.661 176.600 -0.011 0.000 1.036 172 K CA 0.818 57.089 56.287 -0.028 0.000 0.984 172 K CB 0.031 32.511 32.500 -0.033 0.000 0.788 172 K HN 0.282 nan 8.250 nan 0.000 0.488 173 Q N -0.961 118.828 119.800 -0.017 0.000 2.280 173 Q HA 0.162 4.511 4.340 0.015 0.000 0.201 173 Q C 0.700 176.770 176.000 0.117 0.000 0.890 173 Q CA 0.445 56.270 55.803 0.037 0.000 0.947 173 Q CB 1.229 29.952 28.738 -0.026 0.000 1.081 173 Q HN 0.376 nan 8.270 nan 0.000 0.502 174 G N 0.668 109.495 108.800 0.044 0.000 2.159 174 G HA2 -0.319 3.649 3.960 0.015 0.000 0.256 174 G HA3 -0.319 3.649 3.960 0.015 0.000 0.256 174 G C -0.103 174.788 174.900 -0.015 0.000 0.977 174 G CA -0.106 45.008 45.100 0.023 0.000 0.652 174 G HN 0.266 nan 8.290 nan 0.000 0.531 175 R N 0.584 121.056 120.500 -0.046 0.000 2.428 175 R HA 0.480 4.829 4.340 0.015 0.000 0.294 175 R C -2.684 173.662 176.300 0.077 0.000 1.000 175 R CA -2.102 53.938 56.100 -0.100 0.000 0.960 175 R CB 1.005 31.062 30.300 -0.405 0.000 1.076 175 R HN 0.015 nan 8.270 nan 0.000 0.475 176 P HA -0.071 nan 4.420 nan 0.000 0.260 176 P C 0.829 178.211 177.300 0.137 0.000 1.207 176 P CA 0.224 63.402 63.100 0.130 0.000 0.780 176 P CB 0.418 32.195 31.700 0.128 0.000 0.789 177 V N 4.821 124.750 119.914 0.025 0.000 2.660 177 V HA -0.296 3.832 4.120 0.015 0.000 0.257 177 V C 2.175 178.220 176.094 -0.082 0.000 1.088 177 V CA 2.274 64.578 62.300 0.006 0.000 1.106 177 V CB -1.300 30.503 31.823 -0.033 0.000 0.686 177 V HN 0.604 nan 8.190 nan 0.000 0.481 178 M N -2.475 116.963 119.600 -0.269 0.000 2.374 178 M HA -0.065 4.424 4.480 0.015 0.000 0.264 178 M C 1.749 177.787 176.300 -0.437 0.000 1.067 178 M CA 2.110 57.136 55.300 -0.457 0.000 1.103 178 M CB -0.418 31.721 32.600 -0.768 0.000 1.402 178 M HN 0.281 nan 8.290 nan 0.000 0.444 179 F N -0.743 119.132 119.950 -0.124 0.000 2.592 179 F HA 0.325 4.864 4.527 0.019 0.000 0.280 179 F C 0.934 176.408 175.800 -0.543 0.000 1.083 179 F CA -0.251 57.527 58.000 -0.370 0.000 1.365 179 F CB -0.096 38.602 39.000 -0.502 0.000 1.100 179 F HN -0.066 nan 8.300 nan 0.000 0.633 180 F N -0.197 119.859 119.950 0.177 0.000 2.684 180 F HA 0.400 4.934 4.527 0.012 0.000 0.298 180 F C 1.910 177.803 175.800 0.156 0.000 1.120 180 F CA -0.190 57.911 58.000 0.168 0.000 1.332 180 F CB -0.329 38.761 39.000 0.149 0.000 0.986 180 F HN -0.021 nan 8.300 nan 0.000 0.524 181 G N -0.083 108.831 108.800 0.191 0.000 2.623 181 G HA2 -0.002 3.967 3.960 0.015 0.000 0.214 181 G HA3 -0.002 3.967 3.960 0.015 0.000 0.214 181 G C 0.458 175.511 174.900 0.255 0.000 1.138 181 G CA 0.030 45.224 45.100 0.157 0.000 0.794 181 G HN 0.397 nan 8.290 nan 0.000 0.535 182 E N 0.395 120.736 120.200 0.236 0.000 2.336 182 E HA 0.439 4.798 4.350 0.015 0.000 0.267 182 E C -0.763 175.832 176.600 -0.008 0.000 0.906 182 E CA -0.786 55.697 56.400 0.139 0.000 0.781 182 E CB 1.018 30.729 29.700 0.017 0.000 1.261 182 E HN 0.017 nan 8.360 nan 0.000 0.436 183 T N -1.674 112.742 114.554 -0.231 0.000 2.882 183 T HA 0.130 4.489 4.350 0.015 0.000 0.287 183 T C 1.344 175.923 174.700 -0.202 0.000 1.014 183 T CA -0.637 61.214 62.100 -0.416 0.000 1.049 183 T CB 1.164 69.761 68.868 -0.451 0.000 1.001 183 T HN 0.293 nan 8.240 nan 0.000 0.525 184 V N 1.221 121.036 119.914 -0.166 0.000 2.392 184 V HA -0.159 3.970 4.120 0.015 0.000 0.249 184 V C 2.499 178.556 176.094 -0.061 0.000 1.059 184 V CA 2.389 64.614 62.300 -0.125 0.000 1.051 184 V CB -1.374 30.431 31.823 -0.030 0.000 0.658 184 V HN 1.089 nan 8.190 nan 0.000 0.455 185 H N 0.574 119.569 119.070 -0.125 0.000 2.353 185 H HA -0.155 4.410 4.556 0.014 0.000 0.300 185 H C 2.000 177.237 175.328 -0.151 0.000 1.090 185 H CA 1.965 57.934 56.048 -0.132 0.000 1.327 185 H CB -0.191 29.453 29.762 -0.197 0.000 1.383 185 H HN 0.366 nan 8.280 nan 0.000 0.508 186 D N -0.510 119.778 120.400 -0.187 0.000 2.263 186 D HA -0.110 4.539 4.640 0.015 0.000 0.208 186 D C 0.877 177.055 176.300 -0.202 0.000 0.971 186 D CA 1.152 55.028 54.000 -0.207 0.000 0.867 186 D CB -0.199 40.535 40.800 -0.111 0.000 0.929 186 D HN 0.591 nan 8.370 nan 0.000 0.492 187 N N -1.096 117.487 118.700 -0.194 0.000 2.184 187 N HA 0.063 4.812 4.740 0.015 0.000 0.206 187 N C -0.114 175.298 175.510 -0.164 0.000 1.151 187 N CA -0.272 52.667 53.050 -0.185 0.000 0.878 187 N CB 0.950 39.308 38.487 -0.214 0.000 1.014 187 N HN -0.034 nan 8.380 nan 0.000 0.512 188 C N 2.484 121.708 119.300 -0.127 0.000 2.648 188 C HA 0.134 4.602 4.460 0.015 0.000 0.419 188 C C -0.877 174.144 174.990 0.051 0.000 1.352 188 C CA -1.400 57.658 59.018 0.066 0.000 1.816 188 C CB 0.499 28.312 27.740 0.123 0.000 2.598 188 C HN 0.362 nan 8.230 nan 0.000 0.598 189 P HA -0.036 nan 4.420 nan 0.000 0.226 189 P C 0.940 178.272 177.300 0.054 0.000 1.153 189 P CA 1.180 64.329 63.100 0.081 0.000 0.777 189 P CB -0.120 31.662 31.700 0.137 0.000 0.794 190 R N -0.659 119.914 120.500 0.123 0.000 2.313 190 R HA 0.176 4.525 4.340 0.015 0.000 0.199 190 R C 1.944 178.297 176.300 0.089 0.000 0.958 190 R CA -0.118 56.076 56.100 0.157 0.000 1.047 190 R CB -0.563 29.890 30.300 0.255 0.000 0.955 190 R HN 0.241 nan 8.270 nan 0.000 0.481 191 L N 1.886 123.103 121.223 -0.010 0.000 2.191 191 L HA -0.222 4.127 4.340 0.015 0.000 0.212 191 L C 2.391 179.261 176.870 -0.001 0.000 1.103 191 L CA 1.685 56.483 54.840 -0.069 0.000 0.769 191 L CB -0.290 41.640 42.059 -0.216 0.000 0.908 191 L HN 0.269 nan 8.230 nan 0.000 0.438 192 K N -1.370 118.968 120.400 -0.103 0.000 2.026 192 K HA -0.235 4.094 4.320 0.015 0.000 0.208 192 K C 1.931 178.427 176.600 -0.173 0.000 1.048 192 K CA 1.352 57.540 56.287 -0.166 0.000 0.929 192 K CB -0.557 31.788 32.500 -0.258 0.000 0.713 192 K HN 0.288 nan 8.250 nan 0.000 0.439 193 H N -0.137 118.886 119.070 -0.078 0.000 2.352 193 H HA -0.122 4.443 4.556 0.014 0.000 0.299 193 H C 2.003 177.137 175.328 -0.323 0.000 1.097 193 H CA 1.611 57.514 56.048 -0.241 0.000 1.311 193 H CB -0.511 29.123 29.762 -0.213 0.000 1.377 193 H HN 0.327 nan 8.280 nan 0.000 0.504 194 F N 1.744 121.563 119.950 -0.218 0.000 2.102 194 F HA -0.168 4.368 4.527 0.015 0.000 0.298 194 F C 2.442 178.160 175.800 -0.137 0.000 1.105 194 F CA 1.573 59.416 58.000 -0.262 0.000 1.239 194 F CB 0.017 39.029 39.000 0.020 0.000 0.991 194 F HN 0.017 nan 8.300 nan 0.000 0.474 195 E N 0.081 120.378 120.200 0.163 0.000 2.110 195 E HA -0.114 4.245 4.350 0.015 0.000 0.193 195 E C 2.025 178.582 176.600 -0.073 0.000 0.988 195 E CA 1.115 57.557 56.400 0.069 0.000 0.804 195 E CB -0.339 29.416 29.700 0.092 0.000 0.745 195 E HN 0.435 nan 8.360 nan 0.000 0.458 196 A N -0.342 122.409 122.820 -0.116 0.000 2.235 196 A HA 0.234 4.563 4.320 0.015 0.000 0.208 196 A C 1.548 179.025 177.584 -0.180 0.000 1.172 196 A CA 0.802 52.759 52.037 -0.132 0.000 0.786 196 A CB -0.582 18.336 19.000 -0.136 0.000 0.804 196 A HN 0.313 nan 8.150 nan 0.000 0.479 197 G N -0.403 108.241 108.800 -0.261 0.000 2.256 197 G HA2 -0.218 3.750 3.960 0.015 0.000 0.272 197 G HA3 -0.218 3.750 3.960 0.015 0.000 0.272 197 G C -0.333 174.420 174.900 -0.244 0.000 1.076 197 G CA 0.359 45.369 45.100 -0.149 0.000 0.882 197 G HN 0.626 nan 8.290 nan 0.000 0.497 198 E N -0.620 119.191 120.200 -0.649 0.000 2.141 198 E HA 0.593 4.952 4.350 0.015 0.000 0.259 198 E C -0.586 175.520 176.600 -0.824 0.000 0.883 198 E CA -0.562 55.398 56.400 -0.732 0.000 0.744 198 E CB 0.863 29.880 29.700 -1.138 0.000 1.150 198 E HN 0.241 nan 8.360 nan 0.000 0.420 199 F N 1.171 121.122 119.950 0.003 0.000 2.532 199 F HA 0.603 5.139 4.527 0.014 0.000 0.321 199 F C 0.277 176.191 175.800 0.189 0.000 1.089 199 F CA -1.099 56.977 58.000 0.127 0.000 0.926 199 F CB 1.638 40.688 39.000 0.082 0.000 1.168 199 F HN 0.339 nan 8.300 nan 0.000 0.459 200 A N 0.593 123.593 122.820 0.299 0.000 2.301 200 A HA 0.565 4.894 4.320 0.015 0.000 0.312 200 A C 0.540 178.149 177.584 0.041 0.000 1.182 200 A CA -0.071 52.033 52.037 0.112 0.000 0.826 200 A CB 0.336 19.351 19.000 0.024 0.000 1.134 200 A HN 0.917 nan 8.150 nan 0.000 0.501 201 T N -1.669 112.872 114.554 -0.020 0.000 3.044 201 T HA 0.407 4.765 4.350 0.015 0.000 0.260 201 T C 0.391 175.000 174.700 -0.151 0.000 1.019 201 T CA 0.502 62.562 62.100 -0.066 0.000 0.921 201 T CB -0.496 68.361 68.868 -0.019 0.000 1.053 201 T HN 1.575 nan 8.240 nan 0.000 0.533 202 S N -0.647 114.936 115.700 -0.194 0.000 2.547 202 S HA 0.580 5.058 4.470 0.015 0.000 0.270 202 S C -0.376 174.085 174.600 -0.231 0.000 1.150 202 S CA -0.792 57.269 58.200 -0.232 0.000 0.850 202 S CB 0.461 63.600 63.200 -0.101 0.000 1.118 202 S HN -0.108 nan 8.310 nan 0.000 0.461 203 F N 2.052 121.975 119.950 -0.045 0.000 2.234 203 F HA 0.227 4.765 4.527 0.018 0.000 0.299 203 F C 2.436 178.206 175.800 -0.051 0.000 1.087 203 F CA 1.553 59.521 58.000 -0.053 0.000 1.340 203 F CB -0.448 38.507 39.000 -0.075 0.000 1.031 203 F HN 0.845 nan 8.300 nan 0.000 0.500 204 G N -0.994 107.869 108.800 0.105 0.000 3.189 204 G HA2 0.100 4.069 3.960 0.015 0.000 0.225 204 G HA3 0.100 4.069 3.960 0.015 0.000 0.225 204 G C 0.433 175.333 174.900 0.001 0.000 1.159 204 G CA 0.322 45.450 45.100 0.046 0.000 0.763 204 G HN 0.314 nan 8.290 nan 0.000 0.549 205 S N 0.249 115.936 115.700 -0.022 0.000 2.632 205 S HA 0.377 4.856 4.470 0.015 0.000 0.267 205 S C -1.349 173.197 174.600 -0.089 0.000 1.276 205 S CA -1.053 57.116 58.200 -0.052 0.000 0.998 205 S CB 2.103 65.266 63.200 -0.061 0.000 0.953 205 S HN -0.097 nan 8.310 nan 0.000 0.547 206 P HA -0.057 nan 4.420 nan 0.000 0.219 206 P C 0.794 177.914 177.300 -0.299 0.000 1.146 206 P CA 1.158 64.165 63.100 -0.155 0.000 0.808 206 P CB -0.034 31.593 31.700 -0.121 0.000 0.779 207 E N -0.197 119.799 120.200 -0.341 0.000 2.107 207 E HA -0.058 4.301 4.350 0.015 0.000 0.191 207 E C 2.176 178.467 176.600 -0.515 0.000 0.982 207 E CA 1.264 57.244 56.400 -0.700 0.000 0.809 207 E CB -1.093 28.408 29.700 -0.332 0.000 0.756 207 E HN 0.147 nan 8.360 nan 0.000 0.459 208 A N 1.580 124.266 122.820 -0.224 0.000 1.877 208 A HA -0.222 4.107 4.320 0.015 0.000 0.216 208 A C 1.876 179.403 177.584 -0.095 0.000 1.186 208 A CA 1.519 53.501 52.037 -0.091 0.000 0.620 208 A CB -0.318 18.673 19.000 -0.014 0.000 0.822 208 A HN 0.054 nan 8.150 nan 0.000 0.443 209 K N -0.406 119.920 120.400 -0.124 0.000 2.209 209 K HA -0.102 4.227 4.320 0.015 0.000 0.204 209 K C 1.545 178.065 176.600 -0.134 0.000 1.048 209 K CA 1.421 57.648 56.287 -0.100 0.000 0.940 209 K CB -0.113 32.331 32.500 -0.093 0.000 0.729 209 K HN 0.352 nan 8.250 nan 0.000 0.451 210 K N -0.316 119.926 120.400 -0.264 0.000 2.444 210 K HA 0.035 4.364 4.320 0.015 0.000 0.193 210 K C 0.545 177.052 176.600 -0.154 0.000 1.024 210 K CA 0.405 56.531 56.287 -0.269 0.000 1.077 210 K CB 0.650 32.835 32.500 -0.525 0.000 0.833 210 K HN 0.307 nan 8.250 nan 0.000 0.517 211 G N 0.974 109.703 108.800 -0.119 0.000 2.212 211 G HA2 -0.257 3.712 3.960 0.015 0.000 0.255 211 G HA3 -0.257 3.712 3.960 0.015 0.000 0.255 211 G C -0.339 174.572 174.900 0.018 0.000 1.062 211 G CA -0.310 44.799 45.100 0.014 0.000 0.815 211 G HN 0.076 nan 8.290 nan 0.000 0.497 212 Y N -0.879 119.240 120.300 -0.301 0.000 2.260 212 Y HA 0.501 5.060 4.550 0.014 0.000 0.339 212 Y C 1.783 177.631 175.900 -0.087 0.000 1.317 212 Y CA -1.463 56.390 58.100 -0.412 0.000 1.514 212 Y CB -0.053 38.231 38.460 -0.294 0.000 1.382 212 Y HN 0.487 nan 8.280 nan 0.000 0.581 213 C N 2.876 122.241 119.300 0.109 0.000 2.657 213 C HA 0.164 4.633 4.460 0.015 0.000 0.420 213 C C 1.337 176.514 174.990 0.311 0.000 1.323 213 C CA -0.428 58.723 59.018 0.221 0.000 1.894 213 C CB -1.539 26.310 27.740 0.181 0.000 2.681 213 C HN 0.710 nan 8.230 nan 0.000 0.613 214 L N 5.388 126.792 121.223 0.301 0.000 2.628 214 L HA 0.098 4.447 4.340 0.015 0.000 0.229 214 L C 1.559 178.572 176.870 0.238 0.000 1.137 214 L CA -0.012 54.955 54.840 0.212 0.000 0.909 214 L CB -0.867 41.278 42.059 0.143 0.000 1.137 214 L HN 0.875 nan 8.230 nan 0.000 0.470 215 Y N 2.038 122.538 120.300 0.333 0.000 2.102 215 Y HA -0.306 4.253 4.550 0.015 0.000 0.280 215 Y C 2.510 178.492 175.900 0.136 0.000 1.178 215 Y CA 1.877 60.145 58.100 0.280 0.000 1.146 215 Y CB 0.205 38.962 38.460 0.496 0.000 0.968 215 Y HN 0.204 nan 8.280 nan 0.000 0.504 216 E N -0.040 120.212 120.200 0.086 0.000 2.268 216 E HA -0.103 4.256 4.350 0.015 0.000 0.195 216 E C 1.734 178.271 176.600 -0.107 0.000 0.995 216 E CA 0.870 57.232 56.400 -0.065 0.000 0.836 216 E CB -0.274 29.422 29.700 -0.005 0.000 0.763 216 E HN 0.524 nan 8.360 nan 0.000 0.491 217 L N 0.078 121.248 121.223 -0.088 0.000 2.653 217 L HA 0.159 4.508 4.340 0.015 0.000 0.232 217 L C 0.945 177.809 176.870 -0.011 0.000 1.169 217 L CA 0.229 55.007 54.840 -0.104 0.000 0.951 217 L CB -0.176 41.710 42.059 -0.287 0.000 1.181 217 L HN 0.182 nan 8.230 nan 0.000 0.460 218 G N -0.505 108.229 108.800 -0.109 0.000 2.136 218 G HA2 -0.309 3.659 3.960 0.015 0.000 0.242 218 G HA3 -0.309 3.659 3.960 0.015 0.000 0.242 218 G C 0.370 175.209 174.900 -0.103 0.000 0.989 218 G CA 0.040 45.067 45.100 -0.121 0.000 0.682 218 G HN 0.394 nan 8.290 nan 0.000 0.522 219 C N 1.088 120.339 119.300 -0.081 0.000 2.590 219 C HA 0.466 4.935 4.460 0.015 0.000 0.411 219 C C 1.579 176.571 174.990 0.004 0.000 1.420 219 C CA 0.184 59.210 59.018 0.015 0.000 1.643 219 C CB 0.032 27.848 27.740 0.128 0.000 2.528 219 C HN 0.385 nan 8.230 nan 0.000 0.606 220 K N 4.323 124.715 120.400 -0.013 0.000 2.397 220 K HA 0.136 4.465 4.320 0.015 0.000 0.202 220 K C 1.872 178.424 176.600 -0.080 0.000 1.022 220 K CA 0.665 56.909 56.287 -0.071 0.000 1.141 220 K CB -0.264 32.093 32.500 -0.238 0.000 0.857 220 K HN 0.994 nan 8.250 nan 0.000 0.514 221 G N 3.090 111.900 108.800 0.015 0.000 2.574 221 G HA2 -0.242 3.727 3.960 0.015 0.000 0.220 221 G HA3 -0.242 3.727 3.960 0.015 0.000 0.220 221 G C -1.049 173.835 174.900 -0.027 0.000 1.173 221 G CA 0.693 45.820 45.100 0.045 0.000 0.772 221 G HN 0.275 nan 8.290 nan 0.000 0.585 222 P HA 0.032 nan 4.420 nan 0.000 0.225 222 P C 0.895 178.121 177.300 -0.124 0.000 1.148 222 P CA 1.157 64.140 63.100 -0.196 0.000 0.779 222 P CB 0.174 31.701 31.700 -0.287 0.000 0.780 223 D N -2.502 117.838 120.400 -0.099 0.000 2.398 223 D HA 0.070 4.719 4.640 0.015 0.000 0.210 223 D C 0.135 176.334 176.300 -0.168 0.000 1.094 223 D CA 0.630 54.587 54.000 -0.071 0.000 0.839 223 D CB 0.309 41.122 40.800 0.021 0.000 0.963 223 D HN 0.106 nan 8.370 nan 0.000 0.506 224 T N 0.567 114.972 114.554 -0.248 0.000 2.794 224 T HA 0.301 4.660 4.350 0.015 0.000 0.280 224 T C -0.408 174.129 174.700 -0.272 0.000 0.987 224 T CA -0.401 61.584 62.100 -0.192 0.000 0.993 224 T CB 1.042 69.808 68.868 -0.169 0.000 0.939 224 T HN -0.122 nan 8.240 nan 0.000 0.449 225 Y N 3.548 123.891 120.300 0.072 0.000 2.404 225 Y HA 0.554 5.112 4.550 0.014 0.000 0.344 225 Y C 0.807 176.843 175.900 0.228 0.000 0.970 225 Y CA -0.276 57.907 58.100 0.139 0.000 1.180 225 Y CB 0.660 39.236 38.460 0.194 0.000 1.138 225 Y HN 0.564 nan 8.280 nan 0.000 0.510 226 N N 1.332 120.121 118.700 0.148 0.000 3.355 226 N HA 0.086 4.835 4.740 0.015 0.000 0.238 226 N C -1.136 174.273 175.510 -0.169 0.000 1.466 226 N CA -0.792 52.263 53.050 0.008 0.000 0.882 226 N CB 0.935 39.483 38.487 0.102 0.000 1.406 226 N HN 0.685 nan 8.380 nan 0.000 0.500 227 N N -0.844 117.683 118.700 -0.289 0.000 2.338 227 N HA 0.198 4.947 4.740 0.015 0.000 0.251 227 N C 0.543 175.810 175.510 -0.405 0.000 1.199 227 N CA -0.444 52.416 53.050 -0.317 0.000 0.879 227 N CB -0.166 38.140 38.487 -0.302 0.000 1.159 227 N HN 0.287 nan 8.380 nan 0.000 0.514 228 C N 1.261 120.317 119.300 -0.407 0.000 2.376 228 C HA -0.090 4.378 4.460 0.015 0.000 0.275 228 C C 0.040 174.519 174.990 -0.851 0.000 1.200 228 C CA 0.980 59.714 59.018 -0.472 0.000 1.756 228 C CB -1.333 26.333 27.740 -0.124 0.000 2.050 228 C HN 0.485 nan 8.230 nan 0.000 0.460 229 P HA -0.124 nan 4.420 nan 0.000 0.215 229 P C 0.988 177.910 177.300 -0.630 0.000 1.153 229 P CA 1.840 64.128 63.100 -1.353 0.000 0.853 229 P CB -0.192 30.878 31.700 -1.049 0.000 0.788 230 K N -0.792 119.338 120.400 -0.451 0.000 2.137 230 K HA 0.006 4.335 4.320 0.015 0.000 0.202 230 K C 2.273 178.716 176.600 -0.262 0.000 1.052 230 K CA 0.835 56.953 56.287 -0.283 0.000 0.961 230 K CB -0.463 31.908 32.500 -0.215 0.000 0.741 230 K HN 0.012 nan 8.250 nan 0.000 0.452 231 Q N 0.558 120.162 119.800 -0.326 0.000 2.302 231 Q HA 0.232 4.581 4.340 0.015 0.000 0.202 231 Q C 0.413 176.235 176.000 -0.297 0.000 0.936 231 Q CA 0.302 55.923 55.803 -0.303 0.000 0.886 231 Q CB 0.003 28.517 28.738 -0.374 0.000 0.986 231 Q HN 0.255 nan 8.270 nan 0.000 0.487 232 L N -1.178 119.841 121.223 -0.340 0.000 0.595 232 L HA -0.256 4.093 4.340 0.015 0.000 0.356 232 L C -0.779 175.888 176.870 -0.338 0.000 0.981 232 L CA 0.177 54.917 54.840 -0.166 0.000 1.223 232 L CB -0.816 41.230 42.059 -0.023 0.000 0.042 232 L HN 0.062 nan 8.230 nan 0.000 0.093 233 F N -0.037 119.926 119.950 0.022 0.000 2.520 233 F HA 0.372 4.909 4.527 0.018 0.000 0.322 233 F C 0.800 176.610 175.800 0.017 0.000 1.103 233 F CA -0.098 57.911 58.000 0.015 0.000 0.926 233 F CB 1.601 40.624 39.000 0.039 0.000 1.154 233 F HN 0.588 nan 8.300 nan 0.000 0.453 234 N N 1.039 119.838 118.700 0.166 0.000 2.708 234 N HA -0.281 4.468 4.740 0.015 0.000 0.251 234 N C -0.213 175.335 175.510 0.064 0.000 1.123 234 N CA 0.792 53.904 53.050 0.103 0.000 0.739 234 N CB -1.043 37.513 38.487 0.116 0.000 1.113 234 N HN 0.611 nan 8.380 nan 0.000 0.561 235 Q N -3.295 116.524 119.800 0.032 0.000 2.481 235 Q HA -0.172 4.177 4.340 0.015 0.000 0.258 235 Q C 0.511 176.537 176.000 0.042 0.000 0.961 235 Q CA 1.364 57.172 55.803 0.009 0.000 1.121 235 Q CB -1.859 26.882 28.738 0.006 0.000 1.503 235 Q HN 0.573 nan 8.270 nan 0.000 0.544 236 V N -2.378 117.584 119.914 0.081 0.000 3.294 236 V HA 0.322 4.450 4.120 0.015 0.000 0.255 236 V C -0.021 176.155 176.094 0.136 0.000 1.528 236 V CA 0.772 63.128 62.300 0.094 0.000 1.086 236 V CB 0.934 32.804 31.823 0.078 0.000 0.906 236 V HN 0.400 nan 8.190 nan 0.000 0.433 237 N N -0.351 118.471 118.700 0.203 0.000 3.020 237 N HA 0.363 5.112 4.740 0.015 0.000 0.248 237 N C -2.288 173.493 175.510 0.451 0.000 1.480 237 N CA -0.221 52.983 53.050 0.257 0.000 0.874 237 N CB 2.147 40.717 38.487 0.139 0.000 1.433 237 N HN 0.227 nan 8.380 nan 0.000 0.530 238 W N 0.015 121.399 121.300 0.141 0.000 3.137 238 W HA 0.462 5.129 4.660 0.011 0.000 0.324 238 W C -2.552 174.010 176.519 0.072 0.000 1.253 238 W CA -1.184 56.275 57.345 0.188 0.000 1.183 238 W CB -0.500 29.105 29.460 0.241 0.000 1.424 238 W HN 0.331 nan 8.180 nan 0.000 0.566 239 P HA -0.271 nan 4.420 nan 0.000 0.217 239 P C 1.795 178.824 177.300 -0.451 0.000 1.162 239 P CA 2.717 65.693 63.100 -0.207 0.000 0.901 239 P CB 0.133 31.774 31.700 -0.098 0.000 0.793 240 V N -0.676 118.644 119.914 -0.991 0.000 2.515 240 V HA -0.240 3.889 4.120 0.015 0.000 0.250 240 V C 2.662 178.325 176.094 -0.718 0.000 1.058 240 V CA 1.795 63.542 62.300 -0.921 0.000 1.064 240 V CB -1.204 29.970 31.823 -1.082 0.000 0.675 240 V HN 0.205 nan 8.190 nan 0.000 0.461 241 Q N 0.071 119.284 119.800 -0.979 0.000 2.167 241 Q HA -0.090 4.259 4.340 0.015 0.000 0.202 241 Q C 1.881 177.755 176.000 -0.211 0.000 0.970 241 Q CA 1.498 57.054 55.803 -0.413 0.000 0.855 241 Q CB -0.157 28.425 28.738 -0.259 0.000 0.911 241 Q HN 0.637 nan 8.270 nan 0.000 0.438 242 A N -0.396 122.295 122.820 -0.216 0.000 2.327 242 A HA 0.329 4.658 4.320 0.015 0.000 0.228 242 A C 1.170 178.718 177.584 -0.059 0.000 1.275 242 A CA 0.575 52.551 52.037 -0.101 0.000 0.875 242 A CB -0.559 18.388 19.000 -0.088 0.000 0.925 242 A HN 0.532 nan 8.150 nan 0.000 0.493 243 G N -0.610 108.147 108.800 -0.072 0.000 2.203 243 G HA2 -0.284 3.685 3.960 0.015 0.000 0.263 243 G HA3 -0.284 3.685 3.960 0.015 0.000 0.263 243 G C 0.076 175.035 174.900 0.098 0.000 1.012 243 G CA 0.619 45.727 45.100 0.013 0.000 0.749 243 G HN 0.840 nan 8.290 nan 0.000 0.512 244 H N 0.849 119.885 119.070 -0.057 0.000 2.469 244 H HA 0.491 5.059 4.556 0.020 0.000 0.342 244 H C -2.299 173.023 175.328 -0.010 0.000 1.115 244 H CA -1.532 54.519 56.048 0.005 0.000 1.204 244 H CB 2.576 32.295 29.762 -0.072 0.000 1.492 244 H HN 0.160 nan 8.280 nan 0.000 0.499 245 P HA -0.044 nan 4.420 nan 0.000 0.272 245 P C 0.068 177.435 177.300 0.112 0.000 1.230 245 P CA -0.304 62.846 63.100 0.085 0.000 0.788 245 P CB 0.935 32.657 31.700 0.037 0.000 0.949 246 C N 3.986 123.314 119.300 0.046 0.000 2.632 246 C HA 0.228 4.697 4.460 0.015 0.000 0.415 246 C C 1.961 176.894 174.990 -0.095 0.000 1.332 246 C CA -0.404 58.616 59.018 0.003 0.000 1.874 246 C CB -2.103 25.677 27.740 0.066 0.000 2.596 246 C HN 0.597 nan 8.230 nan 0.000 0.590 247 I N 4.337 124.771 120.570 -0.227 0.000 3.861 247 I HA 0.389 4.567 4.170 0.015 0.000 0.329 247 I C 1.162 177.059 176.117 -0.367 0.000 1.321 247 I CA 0.488 61.599 61.300 -0.314 0.000 1.126 247 I CB -0.574 36.987 38.000 -0.732 0.000 1.018 247 I HN 0.951 nan 8.210 nan 0.000 0.407 248 A N 1.454 124.014 122.820 -0.434 0.000 2.791 248 A HA -0.271 4.058 4.320 0.015 0.000 0.292 248 A C 1.524 178.596 177.584 -0.854 0.000 1.487 248 A CA 0.876 52.576 52.037 -0.562 0.000 0.760 248 A CB -2.609 15.868 19.000 -0.873 0.000 1.031 248 A HN 1.093 nan 8.150 nan 0.000 0.503 249 C N -0.649 118.036 119.300 -1.025 0.000 2.491 249 C HA 0.330 4.799 4.460 0.015 0.000 0.277 249 C C 2.193 176.811 174.990 -0.619 0.000 1.455 249 C CA 1.099 59.208 59.018 -1.514 0.000 1.758 249 C CB -1.539 25.608 27.740 -0.989 0.000 1.745 249 C HN 1.789 nan 8.230 nan 0.000 0.558 250 S N -1.001 114.555 115.700 -0.240 0.000 2.568 250 S HA 0.298 4.776 4.470 0.015 0.000 0.232 250 S C -0.121 174.566 174.600 0.146 0.000 0.975 250 S CA -0.178 58.061 58.200 0.065 0.000 0.949 250 S CB -0.266 63.063 63.200 0.215 0.000 0.829 250 S HN 0.647 nan 8.310 nan 0.000 0.479 251 E N 2.397 122.663 120.200 0.110 0.000 2.195 251 E HA 0.480 4.839 4.350 0.015 0.000 0.271 251 E C -3.009 173.707 176.600 0.193 0.000 0.923 251 E CA -2.776 53.716 56.400 0.153 0.000 0.790 251 E CB 1.145 30.961 29.700 0.194 0.000 1.155 251 E HN 0.097 nan 8.360 nan 0.000 0.402 252 P HA -0.003 nan 4.420 nan 0.000 0.262 252 P C -0.483 176.858 177.300 0.068 0.000 1.182 252 P CA 0.505 63.421 63.100 -0.308 0.000 0.761 252 P CB 0.053 31.386 31.700 -0.612 0.000 0.795 253 N N 0.643 119.433 118.700 0.150 0.000 2.708 253 N HA -0.286 4.463 4.740 0.015 0.000 0.251 253 N C 0.599 176.209 175.510 0.165 0.000 1.123 253 N CA 0.567 53.699 53.050 0.137 0.000 0.739 253 N CB -1.973 36.542 38.487 0.047 0.000 1.113 253 N HN 0.524 nan 8.380 nan 0.000 0.561 254 F N -1.249 118.798 119.950 0.162 0.000 2.147 254 F HA -0.184 4.348 4.527 0.009 0.000 0.301 254 F C 1.907 177.788 175.800 0.135 0.000 1.084 254 F CA 1.107 59.246 58.000 0.231 0.000 1.268 254 F CB -0.803 38.237 39.000 0.067 0.000 1.009 254 F HN 0.157 nan 8.300 nan 0.000 0.486 255 W N 1.139 122.166 121.300 -0.454 0.000 2.350 255 W HA -0.163 4.502 4.660 0.008 0.000 0.289 255 W C 2.017 178.419 176.519 -0.196 0.000 1.215 255 W CA 1.395 58.518 57.345 -0.371 0.000 1.236 255 W CB -0.334 28.877 29.460 -0.415 0.000 1.130 255 W HN 0.110 nan 8.180 nan 0.000 0.541 256 D N -1.600 118.829 120.400 0.048 0.000 2.525 256 D HA -0.023 4.625 4.640 0.015 0.000 0.248 256 D C 1.997 178.236 176.300 -0.103 0.000 1.000 256 D CA 0.402 54.383 54.000 -0.031 0.000 0.923 256 D CB -0.716 40.074 40.800 -0.016 0.000 1.101 256 D HN -0.007 nan 8.370 nan 0.000 0.493 257 L N 0.064 121.218 121.223 -0.116 0.000 2.141 257 L HA -0.113 4.236 4.340 0.015 0.000 0.209 257 L C 1.058 177.651 176.870 -0.461 0.000 1.094 257 L CA 1.754 56.404 54.840 -0.317 0.000 0.763 257 L CB -0.303 41.509 42.059 -0.411 0.000 0.908 257 L HN 0.008 nan 8.230 nan 0.000 0.437 258 Y N -1.554 118.741 120.300 -0.009 0.000 2.531 258 Y HA 0.356 4.914 4.550 0.014 0.000 0.249 258 Y C 1.012 176.763 175.900 -0.249 0.000 1.168 258 Y CA -0.223 57.876 58.100 -0.001 0.000 1.226 258 Y CB -0.148 38.427 38.460 0.193 0.000 1.177 258 Y HN 0.139 nan 8.280 nan 0.000 0.527 259 S N -0.075 115.375 115.700 -0.417 0.000 2.593 259 S HA 0.615 5.093 4.470 0.015 0.000 0.297 259 S C -2.885 171.508 174.600 -0.344 0.000 1.112 259 S CA -1.790 55.882 58.200 -0.880 0.000 1.043 259 S CB 1.479 64.008 63.200 -1.118 0.000 1.054 259 S HN -0.111 nan 8.310 nan 0.000 0.516 260 P HA 0.210 nan 4.420 nan 0.000 0.271 260 P C 0.012 177.247 177.300 -0.107 0.000 1.233 260 P CA -0.354 62.644 63.100 -0.171 0.000 0.764 260 P CB -0.042 31.651 31.700 -0.013 0.000 0.825 261 F N 0.833 120.792 119.950 0.015 0.000 2.202 261 F HA -0.118 4.419 4.527 0.017 0.000 0.301 261 F C 1.399 177.029 175.800 -0.284 0.000 1.082 261 F CA 1.381 59.286 58.000 -0.158 0.000 1.313 261 F CB -1.023 37.816 39.000 -0.267 0.000 1.024 261 F HN 0.380 nan 8.300 nan 0.000 0.495 262 Y N -0.477 119.960 120.300 0.228 0.000 2.645 262 Y HA 0.277 4.834 4.550 0.013 0.000 0.307 262 Y C 0.596 176.516 175.900 0.034 0.000 1.151 262 Y CA -0.428 57.750 58.100 0.130 0.000 1.291 262 Y CB -0.231 38.324 38.460 0.159 0.000 1.135 262 Y HN -0.113 nan 8.280 nan 0.000 0.523 263 S N -0.405 115.353 115.700 0.098 0.000 2.548 263 S HA 0.854 5.333 4.470 0.015 0.000 0.276 263 S C -0.217 174.353 174.600 -0.050 0.000 1.129 263 S CA -0.770 57.440 58.200 0.016 0.000 0.931 263 S CB 1.553 64.773 63.200 0.034 0.000 1.068 263 S HN 0.224 nan 8.310 nan 0.000 0.480 264 A N 0.000 122.741 122.820 -0.132 0.000 2.254 264 A HA 0.000 4.329 4.320 0.015 0.000 0.244 264 A CA 0.000 51.909 52.037 -0.213 0.000 0.836 264 A CB 0.000 18.777 19.000 -0.371 0.000 0.831 264 A HN 0.000 nan 8.150 nan 0.000 0.486