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 1ffu_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIPPRFEYHA PKSVGEAVAL LGQLGSDAKL LAGGHSLLPM MKLRFAQPEH DATA SEQUENCE LIDINRIPEL RGIREEGSTV VIGAMTVEND LISSPIVQAR LPLLAEAAKL DATA SEQUENCE IADPQVRNRG TIGGDIAHGD PGNDHPALSI AVEAHFVLEG PNGRRTVPAD DATA SEQUENCE GFFLGTYMTL LEENEVMVEI RVPAFAAGTG WAYEKLKRKT GDWATAGCAV DATA SEQUENCE VMRKSGGTVS HIRIALTNVA PTALRAEAAE AALLGKAFTK EAVQAAADAA DATA SEQUENCE IAICEPAEDL RGDADYKTAM AGQMVKRALN AAWARCA 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 0.000 176.279 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 I N 4.765 125.319 120.570 -0.026 0.000 2.322 2 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 2 I C -2.157 173.960 176.117 0.000 0.000 1.060 2 I CA -1.912 59.380 61.300 -0.012 0.000 1.309 2 I CB -0.150 37.843 38.000 -0.012 0.000 1.415 2 I HN 0.204 nan 8.210 nan 0.000 0.492 3 P HA 0.302 nan 4.420 nan 0.000 0.274 3 P C -2.578 174.776 177.300 0.090 0.000 1.231 3 P CA -1.258 61.881 63.100 0.066 0.000 0.790 3 P CB 0.172 31.949 31.700 0.128 0.000 0.951 4 P HA 0.233 nan 4.420 nan 0.000 0.274 4 P C -0.117 177.269 177.300 0.143 0.000 1.256 4 P CA -0.293 62.865 63.100 0.098 0.000 0.795 4 P CB 0.801 32.556 31.700 0.092 0.000 1.038 5 R N 0.483 121.006 120.500 0.038 0.000 2.590 5 R HA 0.431 4.771 4.340 -0.000 0.000 0.274 5 R C -0.016 176.303 176.300 0.032 0.000 1.061 5 R CA 0.363 56.417 56.100 -0.076 0.000 1.081 5 R CB -0.103 30.137 30.300 -0.099 0.000 0.984 5 R HN 0.520 nan 8.270 nan 0.000 0.448 6 F N -2.141 117.776 119.950 -0.056 0.000 2.693 6 F HA 0.426 4.953 4.527 -0.000 0.000 0.309 6 F C -0.841 174.898 175.800 -0.101 0.000 1.129 6 F CA -1.315 56.634 58.000 -0.086 0.000 0.948 6 F CB 1.212 40.194 39.000 -0.030 0.000 1.315 6 F HN 0.243 nan 8.300 nan 0.000 0.447 7 E N 1.034 121.252 120.200 0.029 0.000 2.266 7 E HA 0.213 4.563 4.350 -0.000 0.000 0.277 7 E C -1.922 174.792 176.600 0.191 0.000 1.018 7 E CA -0.744 55.634 56.400 -0.036 0.000 0.840 7 E CB 2.163 31.764 29.700 -0.165 0.000 1.082 7 E HN 0.720 nan 8.360 nan 0.000 0.395 8 Y N 2.855 123.084 120.300 -0.118 0.000 2.409 8 Y HA 0.264 4.814 4.550 -0.000 0.000 0.339 8 Y C -0.685 174.993 175.900 -0.369 0.000 1.033 8 Y CA -0.455 57.618 58.100 -0.044 0.000 1.094 8 Y CB 1.051 39.557 38.460 0.077 0.000 1.210 8 Y HN 0.469 nan 8.280 nan 0.000 0.456 9 H N 3.600 122.405 119.070 -0.441 0.000 2.806 9 H HA 0.705 5.261 4.556 -0.000 0.000 0.367 9 H C -1.328 173.635 175.328 -0.610 0.000 1.136 9 H CA -0.803 55.042 56.048 -0.338 0.000 1.178 9 H CB 2.065 31.748 29.762 -0.132 0.000 1.718 9 H HN 0.725 nan 8.280 nan 0.000 0.540 10 A N 3.935 126.628 122.820 -0.211 0.000 3.216 10 A HA 0.312 4.632 4.320 -0.000 0.000 0.321 10 A C -2.486 175.079 177.584 -0.032 0.000 1.042 10 A CA -1.255 50.691 52.037 -0.152 0.000 0.838 10 A CB 0.115 19.097 19.000 -0.031 0.000 1.136 10 A HN 0.344 nan 8.150 nan 0.000 0.483 11 P HA 0.188 nan 4.420 nan 0.000 0.269 11 P C -0.135 177.161 177.300 -0.006 0.000 1.215 11 P CA 0.068 63.159 63.100 -0.014 0.000 0.780 11 P CB 1.103 32.786 31.700 -0.028 0.000 0.898 12 K N -0.142 120.258 120.400 -0.000 0.000 2.358 12 K HA 0.172 4.492 4.320 -0.000 0.000 0.200 12 K C 0.584 177.183 176.600 -0.001 0.000 1.030 12 K CA -0.016 56.273 56.287 0.003 0.000 1.097 12 K CB 0.411 32.916 32.500 0.009 0.000 0.862 12 K HN 0.579 nan 8.250 nan 0.000 0.534 13 S N -1.700 113.997 115.700 -0.006 0.000 2.564 13 S HA 0.239 4.709 4.470 -0.000 0.000 0.274 13 S C 0.941 175.533 174.600 -0.012 0.000 1.124 13 S CA -0.948 57.247 58.200 -0.008 0.000 0.869 13 S CB 1.789 64.985 63.200 -0.007 0.000 1.105 13 S HN -0.186 nan 8.310 nan 0.000 0.472 14 V N 2.285 122.192 119.914 -0.011 0.000 2.343 14 V HA -0.033 4.087 4.120 -0.000 0.000 0.247 14 V C 2.762 178.846 176.094 -0.016 0.000 1.051 14 V CA 2.554 64.846 62.300 -0.013 0.000 1.036 14 V CB -1.575 30.242 31.823 -0.009 0.000 0.654 14 V HN 1.056 nan 8.190 nan 0.000 0.451 15 G N -0.516 108.276 108.800 -0.014 0.000 2.440 15 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 15 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 15 G C 1.479 176.365 174.900 -0.023 0.000 1.154 15 G CA 0.950 46.040 45.100 -0.016 0.000 0.767 15 G HN 0.572 nan 8.290 nan 0.000 0.552 16 E N 0.430 120.616 120.200 -0.024 0.000 2.077 16 E HA -0.019 4.331 4.350 -0.000 0.000 0.193 16 E C 2.937 179.509 176.600 -0.047 0.000 0.989 16 E CA 0.702 57.083 56.400 -0.032 0.000 0.800 16 E CB -0.168 29.517 29.700 -0.024 0.000 0.746 16 E HN 0.416 nan 8.360 nan 0.000 0.452 17 A N 0.858 123.653 122.820 -0.041 0.000 1.902 17 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 17 A C 2.482 180.034 177.584 -0.054 0.000 1.181 17 A CA 1.141 53.148 52.037 -0.050 0.000 0.623 17 A CB -0.636 18.343 19.000 -0.036 0.000 0.818 17 A HN 0.120 nan 8.150 nan 0.000 0.443 18 V N -0.180 119.710 119.914 -0.039 0.000 2.343 18 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 18 V C 3.046 179.112 176.094 -0.047 0.000 1.051 18 V CA 1.858 64.137 62.300 -0.035 0.000 1.036 18 V CB -1.147 30.662 31.823 -0.022 0.000 0.654 18 V HN 0.624 nan 8.190 nan 0.000 0.451 19 A N -0.250 122.540 122.820 -0.050 0.000 1.877 19 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 19 A C 2.215 179.747 177.584 -0.087 0.000 1.186 19 A CA 1.844 53.847 52.037 -0.058 0.000 0.620 19 A CB -0.576 18.394 19.000 -0.051 0.000 0.822 19 A HN 0.487 nan 8.150 nan 0.000 0.443 20 L N -0.727 120.427 121.223 -0.115 0.000 2.042 20 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 20 L C 2.596 179.362 176.870 -0.174 0.000 1.076 20 L CA 1.103 55.830 54.840 -0.188 0.000 0.749 20 L CB -0.488 41.427 42.059 -0.241 0.000 0.893 20 L HN 0.390 nan 8.230 nan 0.000 0.432 21 L N -0.714 120.439 121.223 -0.116 0.000 2.083 21 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 21 L C 2.582 179.406 176.870 -0.076 0.000 1.083 21 L CA 1.412 56.200 54.840 -0.086 0.000 0.752 21 L CB -0.928 41.100 42.059 -0.053 0.000 0.899 21 L HN 0.330 nan 8.230 nan 0.000 0.433 22 G N -1.322 107.436 108.800 -0.069 0.000 2.394 22 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.215 22 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.215 22 G C 1.467 176.327 174.900 -0.067 0.000 1.165 22 G CA 0.492 45.559 45.100 -0.055 0.000 0.784 22 G HN 0.366 nan 8.290 nan 0.000 0.535 23 Q N -0.230 119.516 119.800 -0.091 0.000 2.084 23 Q HA 0.025 4.365 4.340 -0.000 0.000 0.202 23 Q C 2.409 178.334 176.000 -0.126 0.000 0.978 23 Q CA 1.010 56.752 55.803 -0.102 0.000 0.844 23 Q CB -0.169 28.497 28.738 -0.120 0.000 0.898 23 Q HN 0.496 nan 8.270 nan 0.000 0.426 24 L N -0.414 120.702 121.223 -0.179 0.000 2.375 24 L HA 0.209 4.548 4.340 -0.000 0.000 0.215 24 L C 1.337 178.144 176.870 -0.104 0.000 1.108 24 L CA 0.310 55.020 54.840 -0.217 0.000 0.830 24 L CB -0.263 41.562 42.059 -0.391 0.000 0.959 24 L HN 0.496 nan 8.230 nan 0.000 0.457 25 G N 0.660 109.415 108.800 -0.073 0.000 2.598 25 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.244 25 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.244 25 G C 0.761 175.653 174.900 -0.013 0.000 1.302 25 G CA 0.217 45.297 45.100 -0.033 0.000 0.903 25 G HN 0.324 nan 8.290 nan 0.000 0.575 26 S N -0.514 115.189 115.700 0.005 0.000 2.507 26 S HA -0.002 4.468 4.470 -0.000 0.000 0.235 26 S C 1.337 175.959 174.600 0.037 0.000 0.988 26 S CA 1.859 60.069 58.200 0.016 0.000 0.944 26 S CB 0.074 63.284 63.200 0.016 0.000 0.762 26 S HN 0.558 nan 8.310 nan 0.000 0.526 27 D N 1.992 122.426 120.400 0.058 0.000 2.363 27 D HA 0.342 4.982 4.640 -0.000 0.000 0.226 27 D C 0.618 177.008 176.300 0.150 0.000 1.020 27 D CA 0.504 54.570 54.000 0.110 0.000 0.892 27 D CB 0.215 41.112 40.800 0.161 0.000 0.900 27 D HN 0.599 nan 8.370 nan 0.000 0.531 28 A N 0.284 123.160 122.820 0.094 0.000 2.337 28 A HA 0.598 4.918 4.320 -0.000 0.000 0.331 28 A C 0.052 177.662 177.584 0.044 0.000 1.137 28 A CA -0.459 51.637 52.037 0.099 0.000 0.807 28 A CB 1.984 20.994 19.000 0.018 0.000 1.250 28 A HN -0.222 nan 8.150 nan 0.000 0.468 29 K N 1.424 121.845 120.400 0.034 0.000 2.468 29 K HA 0.420 4.740 4.320 -0.000 0.000 0.252 29 K C -1.347 175.249 176.600 -0.008 0.000 0.932 29 K CA -0.413 55.875 56.287 0.003 0.000 0.794 29 K CB 1.778 34.267 32.500 -0.018 0.000 1.241 29 K HN 0.704 nan 8.250 nan 0.000 0.428 30 L N 3.506 124.725 121.223 -0.007 0.000 2.410 30 L HA 0.280 4.620 4.340 -0.000 0.000 0.273 30 L C 0.445 177.308 176.870 -0.012 0.000 1.144 30 L CA -0.255 54.579 54.840 -0.010 0.000 0.863 30 L CB 0.336 42.393 42.059 -0.003 0.000 1.140 30 L HN 0.301 nan 8.230 nan 0.000 0.463 31 L N 3.810 125.025 121.223 -0.013 0.000 2.272 31 L HA 0.536 4.876 4.340 -0.000 0.000 0.289 31 L C 0.262 177.141 176.870 0.015 0.000 1.032 31 L CA -0.050 54.788 54.840 -0.004 0.000 0.810 31 L CB 1.431 43.496 42.059 0.010 0.000 1.205 31 L HN 0.877 nan 8.230 nan 0.000 0.422 32 A N 3.622 126.454 122.820 0.019 0.000 3.078 32 A HA 0.443 4.763 4.320 -0.000 0.000 0.206 32 A C 1.426 179.036 177.584 0.045 0.000 1.967 32 A CA 0.545 52.597 52.037 0.024 0.000 1.845 32 A CB -0.987 18.021 19.000 0.013 0.000 1.345 32 A HN 0.735 nan 8.150 nan 0.000 0.393 33 G N -1.368 107.460 108.800 0.046 0.000 2.471 33 G HA2 0.303 4.263 3.960 -0.000 0.000 0.219 33 G HA3 0.303 4.263 3.960 -0.000 0.000 0.219 33 G C 1.355 176.371 174.900 0.194 0.000 1.125 33 G CA 1.196 46.343 45.100 0.078 0.000 0.775 33 G HN 2.110 nan 8.290 nan 0.000 0.548 34 G N -0.635 108.237 108.800 0.121 0.000 2.189 34 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.267 34 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.267 34 G C 0.729 175.657 174.900 0.048 0.000 0.975 34 G CA 0.890 46.036 45.100 0.076 0.000 0.644 34 G HN 0.620 nan 8.290 nan 0.000 0.537 35 H N -0.051 119.005 119.070 -0.023 0.000 2.566 35 H HA 0.532 5.088 4.556 -0.000 0.000 0.280 35 H C 2.050 177.373 175.328 -0.008 0.000 1.042 35 H CA 1.152 57.196 56.048 -0.007 0.000 1.168 35 H CB 0.486 30.252 29.762 0.007 0.000 1.340 35 H HN 0.361 nan 8.280 nan 0.000 0.597 36 S N -1.300 114.384 115.700 -0.028 0.000 3.084 36 S HA 0.036 4.506 4.470 -0.000 0.000 0.262 36 S C 1.555 176.064 174.600 -0.152 0.000 1.081 36 S CA -0.209 57.893 58.200 -0.162 0.000 0.855 36 S CB 0.097 62.946 63.200 -0.585 0.000 0.857 36 S HN 0.203 nan 8.310 nan 0.000 0.449 37 L N 2.813 123.958 121.223 -0.130 0.000 2.005 37 L HA 0.192 4.532 4.340 -0.000 0.000 0.207 37 L C 1.825 178.642 176.870 -0.089 0.000 1.072 37 L CA 1.799 56.585 54.840 -0.090 0.000 0.744 37 L CB -0.771 41.242 42.059 -0.076 0.000 0.895 37 L HN 0.297 nan 8.230 nan 0.000 0.433 38 L N -0.519 120.645 121.223 -0.099 0.000 2.056 38 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 38 L C -0.078 176.730 176.870 -0.104 0.000 1.078 38 L CA 1.164 55.941 54.840 -0.104 0.000 0.749 38 L CB -1.914 40.077 42.059 -0.113 0.000 0.901 38 L HN 0.229 nan 8.230 nan 0.000 0.433 39 P HA -0.183 nan 4.420 nan 0.000 0.215 39 P C 1.883 179.095 177.300 -0.146 0.000 1.153 39 P CA 1.585 64.623 63.100 -0.104 0.000 0.853 39 P CB 0.029 31.701 31.700 -0.046 0.000 0.788 40 M N -2.445 117.097 119.600 -0.096 0.000 2.175 40 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 40 M C 2.142 178.377 176.300 -0.107 0.000 1.063 40 M CA 1.840 57.093 55.300 -0.079 0.000 1.119 40 M CB -0.633 32.012 32.600 0.075 0.000 1.377 40 M HN -0.042 nan 8.290 nan 0.000 0.415 41 M N -0.342 119.213 119.600 -0.076 0.000 2.175 41 M HA -0.167 4.313 4.480 -0.000 0.000 0.264 41 M C 1.862 178.123 176.300 -0.065 0.000 1.063 41 M CA 1.555 56.824 55.300 -0.051 0.000 1.119 41 M CB -0.334 32.232 32.600 -0.057 0.000 1.377 41 M HN 0.122 nan 8.290 nan 0.000 0.415 42 K N 0.387 120.728 120.400 -0.099 0.000 2.283 42 K HA -0.021 4.299 4.320 -0.000 0.000 0.202 42 K C 1.352 177.861 176.600 -0.153 0.000 1.048 42 K CA 0.785 57.014 56.287 -0.097 0.000 0.948 42 K CB 0.000 32.444 32.500 -0.095 0.000 0.742 42 K HN 0.355 nan 8.250 nan 0.000 0.458 43 L N 0.357 121.412 121.223 -0.279 0.000 2.667 43 L HA 0.183 4.523 4.340 -0.000 0.000 0.232 43 L C -0.177 176.519 176.870 -0.290 0.000 1.138 43 L CA -0.263 54.325 54.840 -0.421 0.000 0.921 43 L CB 0.252 41.747 42.059 -0.941 0.000 1.180 43 L HN 0.106 nan 8.230 nan 0.000 0.487 44 R N -1.311 119.117 120.500 -0.119 0.000 3.651 44 R HA -0.222 4.117 4.340 -0.000 0.000 0.292 44 R C 0.607 177.026 176.300 0.197 0.000 1.161 44 R CA 0.537 56.656 56.100 0.032 0.000 0.787 44 R CB -2.548 27.780 30.300 0.046 0.000 1.249 44 R HN 0.251 nan 8.270 nan 0.000 0.476 45 F N -0.348 119.599 119.950 -0.005 0.000 2.219 45 F HA 0.242 4.769 4.527 -0.000 0.000 0.294 45 F C 1.694 177.483 175.800 -0.017 0.000 1.086 45 F CA 0.667 58.661 58.000 -0.011 0.000 1.330 45 F CB -0.056 38.931 39.000 -0.022 0.000 1.047 45 F HN 0.173 nan 8.300 nan 0.000 0.495 46 A N -0.082 122.848 122.820 0.184 0.000 2.355 46 A HA 0.644 4.964 4.320 -0.000 0.000 0.317 46 A C -0.414 177.203 177.584 0.055 0.000 1.094 46 A CA -0.404 51.683 52.037 0.083 0.000 0.764 46 A CB 1.023 20.050 19.000 0.045 0.000 1.230 46 A HN 0.281 nan 8.150 nan 0.000 0.448 47 Q N 2.305 122.134 119.800 0.048 0.000 2.719 47 Q HA 0.228 4.568 4.340 -0.000 0.000 0.376 47 Q C -2.522 173.508 176.000 0.050 0.000 0.856 47 Q CA -1.517 54.316 55.803 0.051 0.000 1.038 47 Q CB 1.248 30.022 28.738 0.061 0.000 1.418 47 Q HN 0.656 nan 8.270 nan 0.000 0.395 48 P HA 0.019 nan 4.420 nan 0.000 0.271 48 P C -0.104 177.243 177.300 0.079 0.000 1.216 48 P CA 0.192 63.318 63.100 0.043 0.000 0.771 48 P CB 1.209 32.912 31.700 0.005 0.000 0.864 49 E N 0.379 120.639 120.200 0.101 0.000 2.427 49 E HA -0.036 4.314 4.350 -0.000 0.000 0.196 49 E C 0.196 176.742 176.600 -0.090 0.000 1.028 49 E CA 0.602 57.027 56.400 0.041 0.000 0.864 49 E CB 0.016 29.735 29.700 0.031 0.000 0.813 49 E HN 0.541 nan 8.360 nan 0.000 0.514 50 H N -0.279 118.896 119.070 0.175 0.000 2.759 50 H HA 0.334 4.890 4.556 -0.000 0.000 0.354 50 H C -0.859 174.552 175.328 0.138 0.000 1.074 50 H CA -0.547 55.642 56.048 0.235 0.000 1.226 50 H CB 1.464 31.369 29.762 0.238 0.000 1.648 50 H HN -0.061 nan 8.280 nan 0.000 0.529 51 L N 4.837 126.224 121.223 0.272 0.000 2.319 51 L HA 0.417 4.757 4.340 -0.000 0.000 0.281 51 L C -0.014 176.922 176.870 0.109 0.000 1.005 51 L CA -0.593 54.290 54.840 0.072 0.000 0.828 51 L CB 1.579 43.545 42.059 -0.155 0.000 1.227 51 L HN 0.452 nan 8.230 nan 0.000 0.415 52 I N 2.902 123.497 120.570 0.041 0.000 2.282 52 I HA 0.114 4.284 4.170 -0.000 0.000 0.290 52 I C 0.061 176.136 176.117 -0.070 0.000 1.090 52 I CA -0.336 60.952 61.300 -0.020 0.000 1.231 52 I CB 0.816 38.793 38.000 -0.038 0.000 1.434 52 I HN 0.491 nan 8.210 nan 0.000 0.487 53 D N 7.193 127.494 120.400 -0.165 0.000 2.383 53 D HA 0.122 4.762 4.640 -0.000 0.000 0.252 53 D C 0.681 176.952 176.300 -0.049 0.000 1.166 53 D CA 0.005 53.955 54.000 -0.084 0.000 0.879 53 D CB 1.036 41.783 40.800 -0.088 0.000 1.164 53 D HN 0.562 nan 8.370 nan 0.000 0.462 54 I N 0.345 120.909 120.570 -0.010 0.000 3.877 54 I HA 0.301 4.471 4.170 -0.000 0.000 0.332 54 I C 0.312 176.434 176.117 0.008 0.000 1.525 54 I CA -0.546 60.750 61.300 -0.007 0.000 1.146 54 I CB -0.124 37.870 38.000 -0.010 0.000 1.137 54 I HN 0.027 nan 8.210 nan 0.000 0.424 55 N N 1.493 120.208 118.700 0.026 0.000 2.463 55 N HA 0.079 4.819 4.740 -0.000 0.000 0.181 55 N C 1.113 176.640 175.510 0.030 0.000 1.078 55 N CA 0.315 53.385 53.050 0.033 0.000 0.902 55 N CB 0.213 38.733 38.487 0.055 0.000 0.970 55 N HN 0.237 nan 8.380 nan 0.000 0.451 56 R N 0.463 120.981 120.500 0.029 0.000 2.552 56 R HA 0.285 4.625 4.340 -0.000 0.000 0.314 56 R C -0.504 175.805 176.300 0.014 0.000 1.041 56 R CA -0.069 56.047 56.100 0.027 0.000 1.076 56 R CB 0.057 30.381 30.300 0.039 0.000 1.290 56 R HN 0.237 nan 8.270 nan 0.000 0.563 57 I N 3.374 123.949 120.570 0.007 0.000 2.371 57 I HA 0.185 4.355 4.170 -0.000 0.000 0.282 57 I C -1.268 174.849 176.117 -0.001 0.000 1.031 57 I CA -2.015 59.286 61.300 0.001 0.000 1.180 57 I CB 2.017 40.015 38.000 -0.004 0.000 1.336 57 I HN -0.248 nan 8.210 nan 0.000 0.467 58 P HA -0.179 nan 4.420 nan 0.000 0.220 58 P C 0.733 178.030 177.300 -0.006 0.000 1.148 58 P CA 1.320 64.419 63.100 -0.003 0.000 0.803 58 P CB 0.193 31.892 31.700 -0.001 0.000 0.782 59 E N 0.006 120.202 120.200 -0.006 0.000 2.516 59 E HA -0.014 4.336 4.350 -0.000 0.000 0.199 59 E C 1.666 178.260 176.600 -0.010 0.000 1.069 59 E CA 0.413 56.809 56.400 -0.008 0.000 0.876 59 E CB -0.638 29.058 29.700 -0.007 0.000 0.843 59 E HN 0.408 nan 8.360 nan 0.000 0.530 60 L N 0.420 121.637 121.223 -0.011 0.000 2.667 60 L HA 0.230 4.570 4.340 -0.000 0.000 0.232 60 L C 0.799 177.658 176.870 -0.019 0.000 1.138 60 L CA -0.046 54.785 54.840 -0.015 0.000 0.921 60 L CB 0.182 42.233 42.059 -0.014 0.000 1.180 60 L HN -0.107 nan 8.230 nan 0.000 0.487 61 R N -0.233 120.258 120.500 -0.016 0.000 2.873 61 R HA 0.762 5.102 4.340 -0.000 0.000 0.264 61 R C -0.288 176.000 176.300 -0.019 0.000 1.026 61 R CA -0.428 55.661 56.100 -0.019 0.000 1.002 61 R CB 1.804 32.096 30.300 -0.014 0.000 1.174 61 R HN 0.021 nan 8.270 nan 0.000 0.488 62 G N 0.854 109.640 108.800 -0.023 0.000 2.650 62 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.686 62 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.686 62 G C -1.001 173.882 174.900 -0.028 0.000 1.205 62 G CA -1.032 44.054 45.100 -0.023 0.000 0.781 62 G HN 0.442 nan 8.290 nan 0.000 0.648 63 I N 2.167 122.719 120.570 -0.030 0.000 2.447 63 I HA 0.616 4.786 4.170 -0.000 0.000 0.287 63 I C 0.561 176.659 176.117 -0.032 0.000 1.023 63 I CA -0.875 60.404 61.300 -0.034 0.000 1.083 63 I CB 1.832 39.807 38.000 -0.042 0.000 1.245 63 I HN 0.867 nan 8.210 nan 0.000 0.434 64 R N 4.052 124.534 120.500 -0.030 0.000 2.885 64 R HA 0.716 5.056 4.340 -0.000 0.000 0.260 64 R C -1.271 175.011 176.300 -0.029 0.000 1.107 64 R CA -1.054 55.030 56.100 -0.028 0.000 0.978 64 R CB 1.996 32.283 30.300 -0.022 0.000 1.227 64 R HN 0.370 nan 8.270 nan 0.000 0.473 65 E N 0.607 120.792 120.200 -0.026 0.000 2.191 65 E HA 0.222 4.572 4.350 -0.000 0.000 0.263 65 E C -1.284 175.303 176.600 -0.022 0.000 0.881 65 E CA -0.572 55.812 56.400 -0.026 0.000 0.757 65 E CB 2.411 32.095 29.700 -0.026 0.000 1.147 65 E HN 0.429 nan 8.360 nan 0.000 0.414 66 E N 2.291 122.478 120.200 -0.021 0.000 2.255 66 E HA 0.366 4.716 4.350 -0.000 0.000 0.245 66 E C 0.330 176.918 176.600 -0.021 0.000 0.909 66 E CA -0.427 55.961 56.400 -0.021 0.000 0.747 66 E CB 1.430 31.117 29.700 -0.021 0.000 1.215 66 E HN 0.818 nan 8.360 nan 0.000 0.424 67 G N 2.575 111.364 108.800 -0.019 0.000 2.531 67 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.274 67 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.274 67 G C 0.731 175.622 174.900 -0.016 0.000 1.159 67 G CA 0.207 45.296 45.100 -0.018 0.000 0.969 67 G HN 0.658 nan 8.290 nan 0.000 0.554 68 S N -0.398 115.292 115.700 -0.016 0.000 2.660 68 S HA 0.498 4.968 4.470 -0.000 0.000 0.227 68 S C 0.501 175.096 174.600 -0.009 0.000 0.948 68 S CA 1.056 59.250 58.200 -0.010 0.000 0.948 68 S CB 0.316 63.513 63.200 -0.007 0.000 0.779 68 S HN 0.943 nan 8.310 nan 0.000 0.487 69 T N 2.249 116.793 114.554 -0.016 0.000 2.779 69 T HA 0.484 4.834 4.350 -0.000 0.000 0.280 69 T C -0.393 174.295 174.700 -0.020 0.000 0.987 69 T CA -0.471 61.619 62.100 -0.016 0.000 0.966 69 T CB 1.688 70.540 68.868 -0.026 0.000 0.933 69 T HN 0.094 nan 8.240 nan 0.000 0.442 70 V N 4.460 124.362 119.914 -0.021 0.000 2.385 70 V HA 0.279 4.399 4.120 -0.000 0.000 0.269 70 V C 0.137 176.217 176.094 -0.023 0.000 1.043 70 V CA -0.626 61.654 62.300 -0.033 0.000 0.906 70 V CB 1.145 32.934 31.823 -0.057 0.000 0.995 70 V HN 0.688 nan 8.190 nan 0.000 0.467 71 V N 7.212 127.112 119.914 -0.024 0.000 2.383 71 V HA 0.472 4.592 4.120 -0.000 0.000 0.275 71 V C -0.031 176.050 176.094 -0.022 0.000 1.036 71 V CA -0.288 62.002 62.300 -0.016 0.000 0.889 71 V CB 1.309 33.123 31.823 -0.016 0.000 0.985 71 V HN 0.657 nan 8.190 nan 0.000 0.459 72 I N 3.904 124.463 120.570 -0.017 0.000 2.389 72 I HA 0.485 4.655 4.170 -0.000 0.000 0.288 72 I C 1.000 177.099 176.117 -0.030 0.000 0.999 72 I CA -0.474 60.807 61.300 -0.031 0.000 1.129 72 I CB 1.765 39.740 38.000 -0.041 0.000 1.288 72 I HN 0.704 nan 8.210 nan 0.000 0.444 73 G N 3.678 112.458 108.800 -0.034 0.000 2.380 73 G HA2 0.269 4.229 3.960 -0.000 0.000 0.242 73 G HA3 0.269 4.229 3.960 -0.000 0.000 0.242 73 G C 1.025 175.895 174.900 -0.048 0.000 1.298 73 G CA 0.154 45.234 45.100 -0.034 0.000 0.878 73 G HN 0.889 nan 8.290 nan 0.000 0.542 74 A N 3.453 126.244 122.820 -0.049 0.000 1.986 74 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 74 A C 2.097 179.643 177.584 -0.063 0.000 1.171 74 A CA 1.250 53.245 52.037 -0.070 0.000 0.640 74 A CB -0.156 18.806 19.000 -0.063 0.000 0.811 74 A HN 0.535 nan 8.150 nan 0.000 0.451 75 M N 0.833 120.407 119.600 -0.044 0.000 2.581 75 M HA 0.076 4.556 4.480 -0.000 0.000 0.224 75 M C -0.004 176.273 176.300 -0.038 0.000 1.171 75 M CA 0.306 55.586 55.300 -0.035 0.000 0.993 75 M CB -1.264 31.323 32.600 -0.020 0.000 1.685 75 M HN 0.131 nan 8.290 nan 0.000 0.479 76 T N 0.971 115.494 114.554 -0.051 0.000 2.799 76 T HA 0.212 4.562 4.350 -0.000 0.000 0.296 76 T C 0.416 175.084 174.700 -0.054 0.000 0.947 76 T CA -0.043 62.026 62.100 -0.051 0.000 1.141 76 T CB 1.351 70.182 68.868 -0.061 0.000 0.891 76 T HN -0.048 nan 8.240 nan 0.000 0.533 77 V N 4.712 124.600 119.914 -0.043 0.000 2.686 77 V HA 0.038 4.157 4.120 -0.000 0.000 0.295 77 V C 1.740 177.813 176.094 -0.035 0.000 1.055 77 V CA -0.147 62.127 62.300 -0.043 0.000 1.050 77 V CB 1.068 32.865 31.823 -0.043 0.000 0.984 77 V HN 0.892 nan 8.190 nan 0.000 0.482 78 E N 3.328 123.513 120.200 -0.024 0.000 2.136 78 E HA -0.273 4.077 4.350 -0.000 0.000 0.202 78 E C 1.722 178.316 176.600 -0.010 0.000 1.019 78 E CA 2.141 58.545 56.400 0.006 0.000 0.819 78 E CB -0.195 29.512 29.700 0.012 0.000 0.739 78 E HN 0.789 nan 8.360 nan 0.000 0.458 79 N N 0.378 119.062 118.700 -0.028 0.000 2.244 79 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 79 N C 1.232 176.726 175.510 -0.027 0.000 1.016 79 N CA 0.785 53.818 53.050 -0.028 0.000 0.866 79 N CB 0.032 38.500 38.487 -0.032 0.000 0.980 79 N HN 0.064 nan 8.380 nan 0.000 0.430 80 D N 0.325 120.707 120.400 -0.029 0.000 2.264 80 D HA -0.063 4.577 4.640 -0.000 0.000 0.208 80 D C 1.673 177.952 176.300 -0.035 0.000 0.966 80 D CA 0.333 54.315 54.000 -0.031 0.000 0.864 80 D CB -0.008 40.773 40.800 -0.032 0.000 0.933 80 D HN 0.119 nan 8.370 nan 0.000 0.499 81 L N 0.313 121.517 121.223 -0.033 0.000 2.072 81 L HA -0.000 4.340 4.340 -0.000 0.000 0.205 81 L C 2.018 178.861 176.870 -0.045 0.000 1.079 81 L CA 1.138 55.956 54.840 -0.037 0.000 0.752 81 L CB -0.234 41.818 42.059 -0.011 0.000 0.906 81 L HN 0.033 nan 8.230 nan 0.000 0.436 82 I N -1.263 119.287 120.570 -0.035 0.000 2.315 82 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 82 I C 2.185 178.280 176.117 -0.037 0.000 1.117 82 I CA 1.414 62.692 61.300 -0.036 0.000 1.404 82 I CB -0.403 37.582 38.000 -0.024 0.000 1.071 82 I HN 0.357 nan 8.210 nan 0.000 0.419 83 S N -0.838 114.842 115.700 -0.033 0.000 2.548 83 S HA 0.046 4.516 4.470 -0.000 0.000 0.215 83 S C 1.129 175.708 174.600 -0.035 0.000 0.976 83 S CA -0.336 57.847 58.200 -0.030 0.000 0.908 83 S CB -0.220 62.966 63.200 -0.024 0.000 0.781 83 S HN 0.274 nan 8.310 nan 0.000 0.519 84 S N 3.961 119.634 115.700 -0.044 0.000 2.481 84 S HA 0.220 4.690 4.470 -0.000 0.000 0.282 84 S C -0.979 173.588 174.600 -0.056 0.000 1.243 84 S CA -1.321 56.849 58.200 -0.049 0.000 1.078 84 S CB 0.812 63.977 63.200 -0.058 0.000 0.916 84 S HN 0.267 nan 8.310 nan 0.000 0.495 85 P HA -0.092 nan 4.420 nan 0.000 0.220 85 P C 1.439 178.704 177.300 -0.058 0.000 1.148 85 P CA 1.025 64.097 63.100 -0.045 0.000 0.803 85 P CB 0.068 31.748 31.700 -0.033 0.000 0.782 86 I N -0.445 120.088 120.570 -0.062 0.000 2.163 86 I HA -0.162 4.008 4.170 -0.000 0.000 0.240 86 I C 2.489 178.540 176.117 -0.109 0.000 1.081 86 I CA 1.173 62.429 61.300 -0.074 0.000 1.353 86 I CB -0.748 37.213 38.000 -0.064 0.000 1.054 86 I HN -0.202 nan 8.210 nan 0.000 0.407 87 V N 0.573 120.416 119.914 -0.119 0.000 2.490 87 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 87 V C 2.365 178.332 176.094 -0.211 0.000 1.061 87 V CA 1.711 63.909 62.300 -0.171 0.000 1.064 87 V CB -0.838 30.898 31.823 -0.145 0.000 0.670 87 V HN 0.485 nan 8.190 nan 0.000 0.461 88 Q N -0.253 119.457 119.800 -0.151 0.000 2.119 88 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 88 Q C 2.368 178.288 176.000 -0.134 0.000 0.972 88 Q CA 1.714 57.433 55.803 -0.139 0.000 0.847 88 Q CB -0.281 28.410 28.738 -0.079 0.000 0.903 88 Q HN 0.700 nan 8.270 nan 0.000 0.433 89 A N 0.601 123.353 122.820 -0.114 0.000 1.887 89 A HA -0.018 4.302 4.320 -0.000 0.000 0.212 89 A C 1.959 179.474 177.584 -0.115 0.000 1.198 89 A CA 0.545 52.532 52.037 -0.083 0.000 0.628 89 A CB 0.092 19.060 19.000 -0.053 0.000 0.847 89 A HN 0.065 nan 8.150 nan 0.000 0.449 90 R N -0.821 119.579 120.500 -0.166 0.000 2.173 90 R HA 0.266 4.606 4.340 -0.000 0.000 0.208 90 R C -0.129 175.889 176.300 -0.469 0.000 1.035 90 R CA 0.582 56.562 56.100 -0.200 0.000 1.004 90 R CB -0.166 30.050 30.300 -0.140 0.000 0.917 90 R HN 0.453 nan 8.270 nan 0.000 0.462 91 L N 1.946 122.798 121.223 -0.619 0.000 2.669 91 L HA 0.268 4.608 4.340 -0.000 0.000 0.273 91 L C -1.778 174.540 176.870 -0.920 0.000 1.441 91 L CA -1.177 53.001 54.840 -1.103 0.000 0.745 91 L CB 1.736 43.395 42.059 -0.667 0.000 1.044 91 L HN -0.169 nan 8.230 nan 0.000 0.523 92 P HA -0.267 nan 4.420 nan 0.000 0.217 92 P C 1.644 178.260 177.300 -1.141 0.000 1.148 92 P CA 1.365 63.992 63.100 -0.789 0.000 0.834 92 P CB 0.762 32.112 31.700 -0.583 0.000 0.783 93 L N -0.732 119.736 121.223 -1.259 0.000 2.012 93 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 93 L C 2.645 179.283 176.870 -0.388 0.000 1.073 93 L CA 1.683 56.044 54.840 -0.799 0.000 0.748 93 L CB -0.715 41.282 42.059 -0.103 0.000 0.891 93 L HN -0.066 nan 8.230 nan 0.000 0.431 94 L N -0.466 120.561 121.223 -0.327 0.000 2.093 94 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 94 L C 2.848 179.625 176.870 -0.155 0.000 1.085 94 L CA 1.039 55.774 54.840 -0.175 0.000 0.755 94 L CB -0.816 41.171 42.059 -0.119 0.000 0.904 94 L HN 0.317 nan 8.230 nan 0.000 0.435 95 A N -0.280 122.409 122.820 -0.218 0.000 1.902 95 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 95 A C 2.245 179.771 177.584 -0.097 0.000 1.181 95 A CA 1.386 53.335 52.037 -0.147 0.000 0.623 95 A CB -0.268 18.632 19.000 -0.166 0.000 0.818 95 A HN 0.323 nan 8.150 nan 0.000 0.443 96 E N -0.232 119.897 120.200 -0.118 0.000 2.072 96 E HA -0.027 4.323 4.350 -0.000 0.000 0.190 96 E C 2.318 178.948 176.600 0.050 0.000 0.982 96 E CA 1.126 57.533 56.400 0.011 0.000 0.803 96 E CB -0.530 29.246 29.700 0.127 0.000 0.755 96 E HN 0.548 nan 8.360 nan 0.000 0.453 97 A N 1.397 124.226 122.820 0.015 0.000 2.015 97 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 97 A C 2.344 179.897 177.584 -0.052 0.000 1.163 97 A CA 1.540 53.591 52.037 0.024 0.000 0.646 97 A CB -0.371 18.545 19.000 -0.140 0.000 0.806 97 A HN 0.229 nan 8.150 nan 0.000 0.448 98 A N -0.012 122.764 122.820 -0.074 0.000 2.070 98 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 98 A C 1.992 179.557 177.584 -0.032 0.000 1.159 98 A CA 1.602 53.602 52.037 -0.063 0.000 0.656 98 A CB -0.362 18.633 19.000 -0.008 0.000 0.800 98 A HN 0.560 nan 8.150 nan 0.000 0.453 99 K N -0.376 120.019 120.400 -0.007 0.000 2.211 99 K HA 0.068 4.388 4.320 -0.000 0.000 0.203 99 K C 1.122 177.725 176.600 0.005 0.000 1.050 99 K CA 0.838 57.127 56.287 0.003 0.000 0.945 99 K CB -0.215 32.299 32.500 0.023 0.000 0.732 99 K HN 0.483 nan 8.250 nan 0.000 0.451 100 L N 1.109 122.347 121.223 0.024 0.000 2.591 100 L HA 0.145 4.485 4.340 -0.000 0.000 0.228 100 L C 0.474 177.336 176.870 -0.014 0.000 1.133 100 L CA -0.021 54.840 54.840 0.034 0.000 0.880 100 L CB -0.068 42.064 42.059 0.121 0.000 1.033 100 L HN 0.070 nan 8.230 nan 0.000 0.450 101 I N 0.304 120.842 120.570 -0.053 0.000 2.315 101 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 101 I C 1.213 177.252 176.117 -0.131 0.000 1.006 101 I CA -0.304 60.933 61.300 -0.105 0.000 1.265 101 I CB 1.103 39.042 38.000 -0.102 0.000 1.387 101 I HN 0.178 nan 8.210 nan 0.000 0.475 102 A N 5.872 128.561 122.820 -0.218 0.000 5.476 102 A HA -0.320 4.000 4.320 -0.000 0.000 0.327 102 A C -0.018 177.488 177.584 -0.130 0.000 1.778 102 A CA 1.870 53.772 52.037 -0.225 0.000 0.721 102 A CB -1.327 17.551 19.000 -0.204 0.000 1.388 102 A HN 0.966 nan 8.150 nan 0.000 0.397 103 D N -2.622 117.719 120.400 -0.098 0.000 2.592 103 D HA 0.647 5.286 4.640 -0.000 0.000 0.263 103 D C -2.165 174.101 176.300 -0.055 0.000 1.132 103 D CA -0.884 53.079 54.000 -0.062 0.000 0.996 103 D CB 0.469 41.242 40.800 -0.045 0.000 1.442 103 D HN 0.129 nan 8.370 nan 0.000 0.486 104 P HA -0.206 nan 4.420 nan 0.000 0.215 104 P C 1.161 178.432 177.300 -0.047 0.000 1.163 104 P CA 1.879 64.956 63.100 -0.038 0.000 0.894 104 P CB 0.101 31.787 31.700 -0.024 0.000 0.791 105 Q N -0.869 118.910 119.800 -0.035 0.000 2.061 105 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 105 Q C 2.118 178.060 176.000 -0.095 0.000 0.984 105 Q CA 1.505 57.288 55.803 -0.033 0.000 0.846 105 Q CB -1.302 27.442 28.738 0.010 0.000 0.902 105 Q HN 0.091 nan 8.270 nan 0.000 0.421 106 V N 0.619 120.469 119.914 -0.106 0.000 2.427 106 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 106 V C 1.951 177.885 176.094 -0.267 0.000 1.051 106 V CA 1.772 63.926 62.300 -0.242 0.000 1.048 106 V CB -0.469 31.297 31.823 -0.095 0.000 0.666 106 V HN 0.306 nan 8.190 nan 0.000 0.456 107 R N 0.220 120.632 120.500 -0.146 0.000 2.285 107 R HA -0.054 4.286 4.340 -0.000 0.000 0.213 107 R C 1.652 177.889 176.300 -0.105 0.000 1.068 107 R CA 1.043 57.078 56.100 -0.108 0.000 1.004 107 R CB -0.413 29.847 30.300 -0.066 0.000 0.873 107 R HN 0.657 nan 8.270 nan 0.000 0.467 108 N N -0.251 118.375 118.700 -0.124 0.000 2.422 108 N HA 0.012 4.752 4.740 -0.000 0.000 0.181 108 N C 1.320 176.762 175.510 -0.113 0.000 1.080 108 N CA 0.104 53.098 53.050 -0.093 0.000 0.893 108 N CB 0.385 38.832 38.487 -0.066 0.000 0.973 108 N HN 0.025 nan 8.380 nan 0.000 0.456 109 R N -0.138 120.236 120.500 -0.209 0.000 2.302 109 R HA 0.166 4.506 4.340 -0.000 0.000 0.187 109 R C 0.828 177.030 176.300 -0.163 0.000 0.904 109 R CA 0.082 56.064 56.100 -0.197 0.000 1.105 109 R CB -0.790 29.331 30.300 -0.297 0.000 1.239 109 R HN -0.041 nan 8.270 nan 0.000 0.620 110 G N 2.413 111.071 108.800 -0.237 0.000 2.305 110 G HA2 0.171 4.131 3.960 -0.000 0.000 0.243 110 G HA3 0.171 4.131 3.960 -0.000 0.000 0.243 110 G C 0.138 175.009 174.900 -0.049 0.000 1.288 110 G CA 0.299 45.341 45.100 -0.096 0.000 0.901 110 G HN 0.255 nan 8.290 nan 0.000 0.516 111 T N 0.548 115.087 114.554 -0.024 0.000 2.945 111 T HA 0.391 4.741 4.350 -0.000 0.000 0.286 111 T C 1.581 176.243 174.700 -0.063 0.000 1.025 111 T CA -0.777 61.298 62.100 -0.042 0.000 1.039 111 T CB 1.641 70.483 68.868 -0.043 0.000 1.068 111 T HN 0.397 nan 8.240 nan 0.000 0.497 112 I N 1.161 121.640 120.570 -0.151 0.000 2.226 112 I HA 0.043 4.213 4.170 -0.000 0.000 0.245 112 I C 2.308 178.269 176.117 -0.261 0.000 1.100 112 I CA 1.959 63.038 61.300 -0.369 0.000 1.374 112 I CB -0.801 36.909 38.000 -0.484 0.000 1.057 112 I HN 0.902 nan 8.210 nan 0.000 0.413 113 G N -0.020 108.674 108.800 -0.176 0.000 2.418 113 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 113 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 113 G C 1.585 176.440 174.900 -0.075 0.000 1.158 113 G CA 0.669 45.675 45.100 -0.156 0.000 0.771 113 G HN 0.542 nan 8.290 nan 0.000 0.545 114 G N 0.073 108.858 108.800 -0.024 0.000 2.421 114 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 114 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 114 G C 1.455 176.417 174.900 0.104 0.000 1.143 114 G CA 1.111 46.233 45.100 0.036 0.000 0.784 114 G HN 0.416 nan 8.290 nan 0.000 0.541 115 D N 0.466 120.926 120.400 0.099 0.000 2.144 115 D HA -0.068 4.572 4.640 -0.000 0.000 0.199 115 D C 2.435 178.882 176.300 0.245 0.000 0.984 115 D CA 0.632 54.755 54.000 0.205 0.000 0.834 115 D CB 0.051 41.014 40.800 0.273 0.000 0.955 115 D HN 0.375 nan 8.370 nan 0.000 0.465 116 I N 0.821 121.480 120.570 0.149 0.000 2.277 116 I HA -0.149 4.021 4.170 -0.000 0.000 0.243 116 I C 2.695 179.007 176.117 0.326 0.000 1.094 116 I CA 0.747 62.176 61.300 0.214 0.000 1.393 116 I CB -0.235 37.683 38.000 -0.138 0.000 1.078 116 I HN -0.078 nan 8.210 nan 0.000 0.417 117 A N 0.035 122.972 122.820 0.195 0.000 1.978 117 A HA -0.305 4.014 4.320 -0.000 0.000 0.220 117 A C 2.148 179.890 177.584 0.264 0.000 1.170 117 A CA 1.914 54.090 52.037 0.232 0.000 0.636 117 A CB -0.948 18.132 19.000 0.132 0.000 0.810 117 A HN 0.489 nan 8.150 nan 0.000 0.448 118 H N -0.377 118.794 119.070 0.168 0.000 2.387 118 H HA 0.068 4.624 4.556 -0.000 0.000 0.299 118 H C 1.611 177.092 175.328 0.256 0.000 1.090 118 H CA 1.388 57.537 56.048 0.168 0.000 1.332 118 H CB -0.533 29.331 29.762 0.170 0.000 1.386 118 H HN 0.618 nan 8.280 nan 0.000 0.516 119 G N 0.739 109.703 108.800 0.274 0.000 2.198 119 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 119 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 119 G C -0.193 174.759 174.900 0.087 0.000 1.025 119 G CA 0.532 45.773 45.100 0.235 0.000 0.769 119 G HN 0.661 nan 8.290 nan 0.000 0.507 120 D N -0.006 120.447 120.400 0.088 0.000 2.348 120 D HA 0.361 5.001 4.640 -0.000 0.000 0.253 120 D C -0.439 175.850 176.300 -0.019 0.000 1.161 120 D CA -2.096 51.919 54.000 0.025 0.000 0.876 120 D CB 1.188 42.124 40.800 0.227 0.000 1.160 120 D HN 0.110 nan 8.370 nan 0.000 0.459 121 P HA -0.013 nan 4.420 nan 0.000 0.221 121 P C 1.144 178.435 177.300 -0.016 0.000 1.145 121 P CA 0.814 63.858 63.100 -0.094 0.000 0.795 121 P CB 0.273 31.895 31.700 -0.130 0.000 0.775 122 G N -1.473 107.326 108.800 -0.001 0.000 2.572 122 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.216 122 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.216 122 G C 0.666 175.801 174.900 0.391 0.000 1.133 122 G CA -0.045 45.120 45.100 0.109 0.000 0.791 122 G HN 0.329 nan 8.290 nan 0.000 0.538 123 N N 0.376 119.274 118.700 0.330 0.000 2.482 123 N HA 0.075 4.815 4.740 -0.000 0.000 0.260 123 N C 0.201 175.827 175.510 0.194 0.000 1.236 123 N CA -0.335 52.931 53.050 0.360 0.000 0.938 123 N CB 0.821 39.507 38.487 0.332 0.000 1.128 123 N HN -0.007 nan 8.380 nan 0.000 0.448 124 D N 0.143 120.608 120.400 0.109 0.000 2.216 124 D HA -0.079 4.561 4.640 -0.000 0.000 0.208 124 D C 1.317 177.517 176.300 -0.166 0.000 0.960 124 D CA 1.016 54.995 54.000 -0.035 0.000 0.861 124 D CB -0.045 40.669 40.800 -0.144 0.000 0.985 124 D HN 0.541 nan 8.370 nan 0.000 0.493 125 H N 0.783 119.841 119.070 -0.019 0.000 2.390 125 H HA -0.056 4.500 4.556 -0.000 0.000 0.298 125 H C -0.617 174.730 175.328 0.032 0.000 1.106 125 H CA 1.131 57.175 56.048 -0.007 0.000 1.297 125 H CB -1.275 28.507 29.762 0.034 0.000 1.375 125 H HN 0.208 nan 8.280 nan 0.000 0.509 126 P HA -0.135 nan 4.420 nan 0.000 0.214 126 P C 1.641 178.883 177.300 -0.097 0.000 1.163 126 P CA 2.065 65.021 63.100 -0.239 0.000 0.889 126 P CB -0.141 31.089 31.700 -0.782 0.000 0.790 127 A N -0.812 121.960 122.820 -0.079 0.000 1.902 127 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 127 A C 2.255 179.874 177.584 0.058 0.000 1.181 127 A CA 1.535 53.584 52.037 0.020 0.000 0.623 127 A CB -1.734 17.317 19.000 0.086 0.000 0.818 127 A HN 0.087 nan 8.150 nan 0.000 0.443 128 L N 0.485 121.696 121.223 -0.021 0.000 2.042 128 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 128 L C 3.047 179.990 176.870 0.122 0.000 1.076 128 L CA 1.768 56.596 54.840 -0.020 0.000 0.749 128 L CB -0.575 41.397 42.059 -0.145 0.000 0.893 128 L HN 0.637 nan 8.230 nan 0.000 0.432 129 S N -0.248 115.579 115.700 0.212 0.000 2.419 129 S HA -0.135 4.335 4.470 -0.000 0.000 0.233 129 S C 1.863 176.580 174.600 0.195 0.000 1.016 129 S CA 0.942 59.306 58.200 0.275 0.000 0.974 129 S CB -0.563 62.954 63.200 0.527 0.000 0.786 129 S HN 0.392 nan 8.310 nan 0.000 0.492 130 I N 1.876 122.569 120.570 0.207 0.000 2.333 130 I HA -0.010 4.160 4.170 -0.000 0.000 0.246 130 I C 3.072 179.257 176.117 0.115 0.000 1.106 130 I CA 0.921 62.313 61.300 0.153 0.000 1.411 130 I CB -0.640 37.467 38.000 0.177 0.000 1.082 130 I HN 0.412 nan 8.210 nan 0.000 0.420 131 A N 0.758 123.654 122.820 0.126 0.000 1.933 131 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 131 A C 2.228 179.903 177.584 0.151 0.000 1.175 131 A CA 1.990 54.104 52.037 0.127 0.000 0.628 131 A CB -0.908 18.181 19.000 0.148 0.000 0.814 131 A HN 0.393 nan 8.150 nan 0.000 0.444 132 V N -3.298 116.721 119.914 0.176 0.000 3.623 132 V HA 0.169 4.289 4.120 -0.000 0.000 0.271 132 V C 0.334 176.529 176.094 0.168 0.000 1.248 132 V CA 0.899 63.337 62.300 0.230 0.000 1.156 132 V CB -1.218 30.761 31.823 0.260 0.000 0.870 132 V HN 0.620 nan 8.190 nan 0.000 0.453 133 E N -0.390 119.872 120.200 0.104 0.000 2.513 133 E HA -0.210 4.140 4.350 -0.000 0.000 0.257 133 E C 0.707 177.299 176.600 -0.014 0.000 1.098 133 E CA 0.281 56.707 56.400 0.044 0.000 0.752 133 E CB -1.826 27.944 29.700 0.116 0.000 1.324 133 E HN 1.049 nan 8.360 nan 0.000 0.403 134 A N 0.312 123.087 122.820 -0.075 0.000 2.366 134 A HA 0.446 4.766 4.320 -0.000 0.000 0.250 134 A C -0.072 177.176 177.584 -0.560 0.000 1.099 134 A CA 0.334 52.287 52.037 -0.140 0.000 0.794 134 A CB 0.321 19.290 19.000 -0.052 0.000 1.056 134 A HN 0.364 nan 8.150 nan 0.000 0.499 135 H N -1.696 117.091 119.070 -0.472 0.000 2.851 135 H HA 0.605 5.160 4.556 -0.000 0.000 0.372 135 H C -1.560 173.458 175.328 -0.517 0.000 1.158 135 H CA -0.293 55.401 56.048 -0.590 0.000 1.159 135 H CB 1.363 30.964 29.762 -0.268 0.000 1.757 135 H HN 0.451 nan 8.280 nan 0.000 0.546 136 F N 1.070 120.944 119.950 -0.127 0.000 2.458 136 F HA 0.420 4.947 4.527 -0.000 0.000 0.336 136 F C -0.218 175.516 175.800 -0.109 0.000 1.114 136 F CA -1.108 56.771 58.000 -0.202 0.000 0.987 136 F CB 1.119 39.825 39.000 -0.490 0.000 1.130 136 F HN 0.158 nan 8.300 nan 0.000 0.458 137 V N 5.187 125.169 119.914 0.113 0.000 2.364 137 V HA 0.377 4.497 4.120 -0.000 0.000 0.272 137 V C -0.038 176.087 176.094 0.052 0.000 1.036 137 V CA -0.564 61.772 62.300 0.060 0.000 0.880 137 V CB 0.958 32.803 31.823 0.036 0.000 0.991 137 V HN 0.520 nan 8.190 nan 0.000 0.460 138 L N 4.673 125.930 121.223 0.056 0.000 2.322 138 L HA 0.652 4.992 4.340 -0.000 0.000 0.281 138 L C -0.070 176.822 176.870 0.037 0.000 1.014 138 L CA -0.406 54.467 54.840 0.055 0.000 0.815 138 L CB 1.924 44.037 42.059 0.089 0.000 1.247 138 L HN 0.594 nan 8.230 nan 0.000 0.421 139 E N 1.482 121.698 120.200 0.026 0.000 2.171 139 E HA 0.651 5.001 4.350 -0.000 0.000 0.271 139 E C -0.624 175.984 176.600 0.013 0.000 0.916 139 E CA -0.412 55.997 56.400 0.016 0.000 0.774 139 E CB 2.052 31.757 29.700 0.007 0.000 1.128 139 E HN 0.770 nan 8.360 nan 0.000 0.403 140 G N 2.789 111.595 108.800 0.011 0.000 3.211 140 G HA2 0.343 4.303 3.960 -0.000 0.000 0.262 140 G HA3 0.343 4.303 3.960 -0.000 0.000 0.262 140 G C -2.015 172.885 174.900 -0.001 0.000 1.352 140 G CA -0.878 44.226 45.100 0.006 0.000 1.004 140 G HN 0.451 nan 8.290 nan 0.000 0.559 141 P HA -0.053 nan 4.420 nan 0.000 0.223 141 P C 0.665 177.962 177.300 -0.004 0.000 1.151 141 P CA 0.972 64.067 63.100 -0.007 0.000 0.787 141 P CB 0.263 31.956 31.700 -0.010 0.000 0.788 142 N N -0.801 117.899 118.700 -0.001 0.000 2.392 142 N HA 0.206 4.946 4.740 -0.000 0.000 0.177 142 N C 1.107 176.618 175.510 0.002 0.000 1.066 142 N CA 0.508 53.558 53.050 0.001 0.000 0.895 142 N CB 0.394 38.883 38.487 0.003 0.000 0.988 142 N HN 0.186 nan 8.380 nan 0.000 0.457 143 G N 0.204 109.005 108.800 0.003 0.000 2.240 143 G HA2 0.009 3.969 3.960 -0.000 0.000 0.199 143 G HA3 0.009 3.969 3.960 -0.000 0.000 0.199 143 G C -1.565 173.339 174.900 0.008 0.000 1.342 143 G CA -0.939 44.163 45.100 0.004 0.000 1.145 143 G HN 0.009 nan 8.290 nan 0.000 0.477 144 R N 0.318 120.823 120.500 0.009 0.000 2.740 144 R HA 0.733 5.073 4.340 -0.000 0.000 0.282 144 R C 0.010 176.320 176.300 0.017 0.000 0.969 144 R CA -0.854 55.254 56.100 0.013 0.000 0.918 144 R CB 2.193 32.499 30.300 0.010 0.000 1.175 144 R HN 0.858 nan 8.270 nan 0.000 0.464 145 R N -0.133 120.383 120.500 0.026 0.000 2.808 145 R HA 0.567 4.907 4.340 -0.000 0.000 0.272 145 R C -1.350 174.973 176.300 0.039 0.000 0.995 145 R CA -0.859 55.259 56.100 0.031 0.000 0.917 145 R CB 2.037 32.360 30.300 0.039 0.000 1.217 145 R HN 0.374 nan 8.270 nan 0.000 0.471 146 T N 1.657 116.233 114.554 0.037 0.000 2.841 146 T HA 0.427 4.777 4.350 -0.000 0.000 0.285 146 T C -0.395 174.340 174.700 0.059 0.000 0.991 146 T CA -0.686 61.440 62.100 0.043 0.000 0.966 146 T CB 1.527 70.406 68.868 0.019 0.000 0.962 146 T HN 0.523 nan 8.240 nan 0.000 0.438 147 V N 1.731 121.672 119.914 0.045 0.000 2.815 147 V HA 0.858 4.978 4.120 -0.000 0.000 0.314 147 V C -2.746 173.245 176.094 -0.171 0.000 1.064 147 V CA -3.080 59.233 62.300 0.023 0.000 0.952 147 V CB 1.771 33.665 31.823 0.119 0.000 1.020 147 V HN 0.576 nan 8.190 nan 0.000 0.439 148 P HA 0.316 nan 4.420 nan 0.000 0.277 148 P C 0.531 177.475 177.300 -0.594 0.000 1.240 148 P CA -0.008 62.716 63.100 -0.626 0.000 0.798 148 P CB 1.908 33.382 31.700 -0.378 0.000 0.979 149 A N 2.187 124.520 122.820 -0.812 0.000 1.902 149 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 149 A C 1.152 178.720 177.584 -0.027 0.000 1.181 149 A CA 1.553 53.321 52.037 -0.448 0.000 0.623 149 A CB -1.308 17.545 19.000 -0.245 0.000 0.818 149 A HN 0.590 nan 8.150 nan 0.000 0.443 150 D N -0.954 119.400 120.400 -0.076 0.000 2.455 150 D HA 0.403 5.043 4.640 -0.000 0.000 0.234 150 D C 0.776 177.094 176.300 0.029 0.000 1.224 150 D CA 1.063 55.088 54.000 0.041 0.000 0.999 150 D CB -0.490 40.316 40.800 0.010 0.000 1.072 150 D HN 0.465 nan 8.370 nan 0.000 0.514 151 G N 2.732 111.582 108.800 0.084 0.000 2.370 151 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.174 151 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.174 151 G C 0.592 175.519 174.900 0.045 0.000 1.002 151 G CA -0.034 45.100 45.100 0.058 0.000 0.730 151 G HN 0.448 nan 8.290 nan 0.000 0.497 152 F N 1.441 121.259 119.950 -0.220 0.000 2.335 152 F HA 0.492 5.019 4.527 -0.000 0.000 0.296 152 F C 0.690 176.236 175.800 -0.424 0.000 1.091 152 F CA -0.337 57.440 58.000 -0.372 0.000 1.399 152 F CB 0.086 38.769 39.000 -0.529 0.000 1.067 152 F HN -0.015 nan 8.300 nan 0.000 0.520 153 F N 1.738 121.745 119.950 0.095 0.000 2.413 153 F HA 0.260 4.787 4.527 -0.000 0.000 0.359 153 F C 0.822 176.592 175.800 -0.051 0.000 1.122 153 F CA -0.376 57.610 58.000 -0.023 0.000 1.160 153 F CB 0.344 39.396 39.000 0.086 0.000 1.146 153 F HN -0.157 nan 8.300 nan 0.000 0.514 154 L N 2.089 123.317 121.223 0.009 0.000 2.316 154 L HA 0.447 4.787 4.340 -0.000 0.000 0.207 154 L C 1.216 178.086 176.870 0.000 0.000 1.070 154 L CA 0.319 55.152 54.840 -0.011 0.000 0.820 154 L CB -0.039 41.980 42.059 -0.066 0.000 0.992 154 L HN 0.768 nan 8.230 nan 0.000 0.466 155 G N -1.108 107.689 108.800 -0.004 0.000 2.548 155 G HA2 0.249 4.209 3.960 -0.000 0.000 0.301 155 G HA3 0.249 4.209 3.960 -0.000 0.000 0.301 155 G C -1.138 173.719 174.900 -0.072 0.000 1.349 155 G CA -0.509 44.569 45.100 -0.036 0.000 0.792 155 G HN -0.255 nan 8.290 nan 0.000 0.481 156 T N 1.490 115.949 114.554 -0.158 0.000 2.765 156 T HA 0.262 4.612 4.350 -0.000 0.000 0.284 156 T C -0.029 174.489 174.700 -0.303 0.000 0.946 156 T CA 1.156 63.045 62.100 -0.352 0.000 1.185 156 T CB -0.410 68.168 68.868 -0.484 0.000 0.887 156 T HN 0.768 nan 8.240 nan 0.000 0.532 157 Y N -0.648 119.579 120.300 -0.121 0.000 4.841 157 Y HA -0.218 4.332 4.550 -0.000 0.000 0.242 157 Y C 0.428 176.271 175.900 -0.095 0.000 1.002 157 Y CA -0.087 57.917 58.100 -0.160 0.000 2.011 157 Y CB -2.714 35.641 38.460 -0.175 0.000 1.554 157 Y HN 0.633 nan 8.280 nan 0.000 0.618 158 M N 0.394 120.018 119.600 0.040 0.000 2.253 158 M HA 0.611 5.091 4.480 -0.000 0.000 0.314 158 M C 0.349 176.585 176.300 -0.107 0.000 1.019 158 M CA -0.061 55.224 55.300 -0.024 0.000 0.932 158 M CB 2.512 35.093 32.600 -0.031 0.000 1.606 158 M HN 0.217 nan 8.290 nan 0.000 0.430 159 T N -1.056 113.350 114.554 -0.246 0.000 2.804 159 T HA 0.478 4.828 4.350 -0.000 0.000 0.290 159 T C 0.329 174.693 174.700 -0.559 0.000 1.099 159 T CA -0.906 60.810 62.100 -0.640 0.000 1.011 159 T CB 1.108 69.264 68.868 -1.187 0.000 1.291 159 T HN 0.410 nan 8.240 nan 0.000 0.523 160 L N -0.007 120.758 121.223 -0.764 0.000 2.353 160 L HA 0.271 4.611 4.340 -0.000 0.000 0.220 160 L C 0.956 177.776 176.870 -0.084 0.000 1.133 160 L CA 0.756 55.436 54.840 -0.266 0.000 0.798 160 L CB -1.375 40.658 42.059 -0.043 0.000 0.922 160 L HN 0.628 nan 8.230 nan 0.000 0.445 161 L N 0.375 121.540 121.223 -0.097 0.000 2.540 161 L HA -0.020 4.320 4.340 -0.000 0.000 0.276 161 L C 0.587 177.465 176.870 0.013 0.000 1.212 161 L CA 0.490 55.371 54.840 0.068 0.000 0.893 161 L CB 0.028 42.157 42.059 0.117 0.000 1.138 161 L HN 0.122 nan 8.230 nan 0.000 0.491 162 E N 2.207 122.427 120.200 0.033 0.000 2.283 162 E HA 0.174 4.524 4.350 -0.000 0.000 0.271 162 E C 0.674 177.282 176.600 0.014 0.000 1.031 162 E CA -0.072 56.337 56.400 0.015 0.000 0.868 162 E CB 0.981 30.691 29.700 0.017 0.000 1.094 162 E HN 0.642 nan 8.360 nan 0.000 0.401 163 E N 0.997 121.200 120.200 0.005 0.000 2.331 163 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 163 E C 0.217 176.817 176.600 -0.002 0.000 1.008 163 E CA 0.920 57.321 56.400 0.003 0.000 0.843 163 E CB -0.058 29.641 29.700 -0.001 0.000 0.761 163 E HN 0.364 nan 8.360 nan 0.000 0.507 164 N N 0.301 119.001 118.700 -0.001 0.000 2.234 164 N HA 0.062 4.802 4.740 -0.000 0.000 0.227 164 N C -0.403 175.107 175.510 0.001 0.000 1.151 164 N CA -0.015 53.031 53.050 -0.007 0.000 0.865 164 N CB 0.338 38.818 38.487 -0.010 0.000 1.066 164 N HN 0.009 nan 8.380 nan 0.000 0.515 165 E N -0.332 119.876 120.200 0.012 0.000 2.235 165 E HA 0.595 4.945 4.350 -0.000 0.000 0.265 165 E C -1.022 175.592 176.600 0.022 0.000 0.940 165 E CA -1.145 55.268 56.400 0.022 0.000 0.819 165 E CB 2.653 32.379 29.700 0.043 0.000 1.206 165 E HN -0.151 nan 8.360 nan 0.000 0.409 166 V N 2.376 122.302 119.914 0.020 0.000 2.525 166 V HA 0.226 4.345 4.120 -0.000 0.000 0.299 166 V C -0.309 175.794 176.094 0.015 0.000 1.034 166 V CA -0.700 61.608 62.300 0.013 0.000 0.863 166 V CB 1.660 33.483 31.823 0.000 0.000 0.999 166 V HN 0.721 nan 8.190 nan 0.000 0.423 167 M N 4.483 124.089 119.600 0.009 0.000 2.227 167 M HA 0.227 4.707 4.480 -0.000 0.000 0.349 167 M C 0.322 176.610 176.300 -0.019 0.000 1.443 167 M CA 0.310 55.603 55.300 -0.012 0.000 1.110 167 M CB 1.209 33.765 32.600 -0.072 0.000 1.773 167 M HN 0.569 nan 8.290 nan 0.000 0.463 168 V N 4.323 124.233 119.914 -0.007 0.000 2.426 168 V HA 0.034 4.154 4.120 -0.000 0.000 0.242 168 V C 0.480 176.567 176.094 -0.012 0.000 1.036 168 V CA 1.416 63.711 62.300 -0.007 0.000 1.044 168 V CB -0.272 31.552 31.823 0.001 0.000 0.688 168 V HN 0.955 nan 8.190 nan 0.000 0.462 169 E N -0.899 119.301 120.200 0.001 0.000 2.407 169 E HA 0.495 4.845 4.350 -0.000 0.000 0.279 169 E C -1.905 174.726 176.600 0.053 0.000 1.012 169 E CA -0.894 55.510 56.400 0.006 0.000 0.800 169 E CB 1.893 31.596 29.700 0.005 0.000 1.276 169 E HN 0.035 nan 8.360 nan 0.000 0.452 170 I N 1.495 122.099 120.570 0.058 0.000 2.330 170 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 170 I C -0.185 175.983 176.117 0.085 0.000 1.001 170 I CA -0.373 61.018 61.300 0.153 0.000 1.193 170 I CB 1.291 39.376 38.000 0.142 0.000 1.345 170 I HN 0.343 nan 8.210 nan 0.000 0.461 171 R N 5.284 125.833 120.500 0.082 0.000 2.255 171 R HA 0.734 5.074 4.340 -0.000 0.000 0.326 171 R C -1.015 175.318 176.300 0.054 0.000 0.986 171 R CA -0.729 55.396 56.100 0.041 0.000 0.847 171 R CB 2.124 32.434 30.300 0.018 0.000 1.111 171 R HN 0.451 nan 8.270 nan 0.000 0.452 172 V N 4.131 124.069 119.914 0.040 0.000 2.686 172 V HA 0.504 4.624 4.120 -0.000 0.000 0.306 172 V C -2.527 173.597 176.094 0.049 0.000 1.065 172 V CA -2.644 59.692 62.300 0.061 0.000 0.894 172 V CB 2.415 34.275 31.823 0.061 0.000 1.004 172 V HN 0.612 nan 8.190 nan 0.000 0.424 173 P HA 0.224 nan 4.420 nan 0.000 0.267 173 P C -0.030 177.332 177.300 0.103 0.000 1.205 173 P CA 0.284 63.424 63.100 0.066 0.000 0.765 173 P CB 1.021 32.761 31.700 0.067 0.000 0.828 174 A N 4.860 127.716 122.820 0.061 0.000 2.520 174 A HA 0.165 4.484 4.320 -0.000 0.000 0.235 174 A C 0.195 177.908 177.584 0.215 0.000 1.065 174 A CA -0.062 52.013 52.037 0.064 0.000 0.764 174 A CB -0.552 18.457 19.000 0.015 0.000 1.002 174 A HN 0.377 nan 8.150 nan 0.000 0.502 175 F N 0.854 120.788 119.950 -0.028 0.000 2.538 175 F HA 0.351 4.878 4.527 -0.000 0.000 0.371 175 F C 1.182 176.972 175.800 -0.017 0.000 1.087 175 F CA -0.214 57.777 58.000 -0.015 0.000 1.250 175 F CB -0.000 39.000 39.000 -0.000 0.000 1.110 175 F HN 0.693 nan 8.300 nan 0.000 0.570 176 A N 3.181 126.067 122.820 0.110 0.000 2.407 176 A HA 0.569 4.889 4.320 -0.000 0.000 0.248 176 A C 0.197 177.815 177.584 0.056 0.000 1.082 176 A CA -0.296 51.765 52.037 0.040 0.000 0.785 176 A CB -0.109 18.871 19.000 -0.034 0.000 1.020 176 A HN 1.003 nan 8.150 nan 0.000 0.489 177 A N 1.120 123.965 122.820 0.042 0.000 2.583 177 A HA 0.430 4.750 4.320 -0.000 0.000 0.249 177 A C 1.615 179.211 177.584 0.021 0.000 1.035 177 A CA 1.063 53.124 52.037 0.039 0.000 0.777 177 A CB -1.089 17.923 19.000 0.019 0.000 0.942 177 A HN 2.779 nan 8.150 nan 0.000 0.516 178 G N 2.357 111.179 108.800 0.038 0.000 2.157 178 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.239 178 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.239 178 G C 0.391 175.286 174.900 -0.008 0.000 0.982 178 G CA 0.315 45.415 45.100 -0.000 0.000 0.650 178 G HN 1.212 nan 8.290 nan 0.000 0.527 179 T N 1.559 116.135 114.554 0.037 0.000 2.853 179 T HA 0.490 4.840 4.350 -0.000 0.000 0.298 179 T C 1.055 175.799 174.700 0.074 0.000 0.978 179 T CA 0.675 62.765 62.100 -0.016 0.000 1.152 179 T CB 1.315 70.078 68.868 -0.175 0.000 0.914 179 T HN 1.013 nan 8.240 nan 0.000 0.539 180 G N 3.362 112.152 108.800 -0.016 0.000 2.448 180 G HA2 0.622 4.582 3.960 -0.000 0.000 0.285 180 G HA3 0.622 4.582 3.960 -0.000 0.000 0.285 180 G C -0.713 174.231 174.900 0.073 0.000 1.176 180 G CA -0.844 44.220 45.100 -0.061 0.000 0.852 180 G HN 0.809 nan 8.290 nan 0.000 0.530 181 W N -1.016 120.293 121.300 0.015 0.000 3.005 181 W HA 0.744 5.404 4.660 -0.000 0.000 0.343 181 W C -0.781 175.802 176.519 0.107 0.000 1.243 181 W CA -1.083 56.305 57.345 0.071 0.000 1.186 181 W CB 1.170 30.745 29.460 0.192 0.000 1.453 181 W HN 1.344 nan 8.180 nan 0.000 0.575 182 A N 0.950 124.062 122.820 0.486 0.000 2.569 182 A HA 0.619 4.938 4.320 -0.000 0.000 0.292 182 A C -2.919 174.935 177.584 0.450 0.000 1.032 182 A CA -0.635 51.617 52.037 0.359 0.000 0.669 182 A CB 1.662 20.726 19.000 0.106 0.000 1.290 182 A HN 1.077 nan 8.150 nan 0.000 0.422 183 Y N 1.275 121.708 120.300 0.222 0.000 2.359 183 Y HA 0.463 5.013 4.550 -0.000 0.000 0.336 183 Y C -0.898 175.063 175.900 0.101 0.000 1.098 183 Y CA -0.678 57.513 58.100 0.151 0.000 1.272 183 Y CB 1.301 39.849 38.460 0.147 0.000 1.112 183 Y HN 0.638 nan 8.280 nan 0.000 0.481 184 E N 5.032 125.071 120.200 -0.269 0.000 2.167 184 E HA 0.246 4.595 4.350 -0.000 0.000 0.284 184 E C -0.902 175.420 176.600 -0.462 0.000 1.016 184 E CA -0.488 55.758 56.400 -0.257 0.000 0.817 184 E CB 1.733 31.358 29.700 -0.125 0.000 1.080 184 E HN 0.553 nan 8.360 nan 0.000 0.397 185 K N 4.449 124.635 120.400 -0.358 0.000 2.535 185 K HA 0.282 4.602 4.320 -0.000 0.000 0.253 185 K C -0.829 175.696 176.600 -0.125 0.000 0.953 185 K CA -0.556 55.551 56.287 -0.300 0.000 0.863 185 K CB 0.986 33.318 32.500 -0.280 0.000 1.111 185 K HN 0.395 nan 8.250 nan 0.000 0.431 186 L N 6.418 127.584 121.223 -0.095 0.000 2.278 186 L HA 0.303 4.643 4.340 -0.000 0.000 0.287 186 L C -0.755 176.119 176.870 0.006 0.000 1.072 186 L CA 0.059 54.875 54.840 -0.040 0.000 0.819 186 L CB 0.259 42.283 42.059 -0.059 0.000 1.176 186 L HN 0.740 nan 8.230 nan 0.000 0.435 187 K N 3.175 123.592 120.400 0.027 0.000 2.477 187 K HA 0.485 4.804 4.320 -0.000 0.000 0.255 187 K C 0.042 176.680 176.600 0.063 0.000 0.952 187 K CA -0.985 55.335 56.287 0.055 0.000 0.826 187 K CB 2.024 34.546 32.500 0.038 0.000 1.331 187 K HN 0.318 nan 8.250 nan 0.000 0.437 188 R N 0.509 121.057 120.500 0.080 0.000 2.092 188 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 188 R C 0.050 176.381 176.300 0.052 0.000 1.119 188 R CA 1.607 57.751 56.100 0.072 0.000 0.970 188 R CB -0.149 30.200 30.300 0.081 0.000 0.864 188 R HN 0.753 nan 8.270 nan 0.000 0.440 189 K N -2.147 118.280 120.400 0.045 0.000 2.578 189 K HA 0.230 4.550 4.320 -0.000 0.000 0.287 189 K C -1.032 175.576 176.600 0.014 0.000 1.010 189 K CA -0.869 55.435 56.287 0.029 0.000 0.889 189 K CB 1.203 33.721 32.500 0.030 0.000 1.514 189 K HN -0.213 nan 8.250 nan 0.000 0.424 190 T N -0.488 114.068 114.554 0.003 0.000 2.940 190 T HA 0.340 4.690 4.350 -0.000 0.000 0.309 190 T C 1.157 175.836 174.700 -0.035 0.000 1.056 190 T CA 1.805 63.898 62.100 -0.013 0.000 1.137 190 T CB -0.390 68.472 68.868 -0.010 0.000 0.976 190 T HN 1.145 nan 8.240 nan 0.000 0.547 191 G N 3.483 112.240 108.800 -0.072 0.000 2.179 191 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.260 191 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.260 191 G C -0.109 174.670 174.900 -0.202 0.000 0.977 191 G CA 0.318 45.340 45.100 -0.131 0.000 0.641 191 G HN 0.959 nan 8.290 nan 0.000 0.533 192 D N -0.768 119.558 120.400 -0.124 0.000 2.228 192 D HA 0.504 5.144 4.640 -0.000 0.000 0.247 192 D C 0.656 176.927 176.300 -0.048 0.000 0.995 192 D CA -0.846 53.120 54.000 -0.055 0.000 0.903 192 D CB 0.510 41.361 40.800 0.085 0.000 1.205 192 D HN 0.141 nan 8.370 nan 0.000 0.459 193 W N 1.524 122.864 121.300 0.066 0.000 2.158 193 W HA 0.389 5.049 4.660 -0.000 0.000 0.339 193 W C 0.567 177.120 176.519 0.057 0.000 1.294 193 W CA -0.825 56.561 57.345 0.070 0.000 1.231 193 W CB 0.403 29.911 29.460 0.080 0.000 1.143 193 W HN 0.389 nan 8.180 nan 0.000 0.571 194 A N 1.981 124.960 122.820 0.266 0.000 2.483 194 A HA 0.158 4.478 4.320 -0.000 0.000 0.238 194 A C 1.090 178.754 177.584 0.133 0.000 1.070 194 A CA 0.417 52.543 52.037 0.148 0.000 0.770 194 A CB 0.318 19.380 19.000 0.103 0.000 1.008 194 A HN 0.679 nan 8.150 nan 0.000 0.497 195 T N 0.799 115.403 114.554 0.083 0.000 2.937 195 T HA 0.389 4.739 4.350 -0.000 0.000 0.260 195 T C 0.697 175.400 174.700 0.006 0.000 1.051 195 T CA 1.503 63.644 62.100 0.068 0.000 1.141 195 T CB -0.084 68.835 68.868 0.085 0.000 0.879 195 T HN 1.372 nan 8.240 nan 0.000 0.459 196 A N -0.197 122.607 122.820 -0.026 0.000 2.594 196 A HA 0.709 5.029 4.320 -0.000 0.000 0.296 196 A C -0.558 176.981 177.584 -0.074 0.000 1.061 196 A CA -0.314 51.689 52.037 -0.057 0.000 0.689 196 A CB 1.300 20.229 19.000 -0.118 0.000 1.280 196 A HN 0.372 nan 8.150 nan 0.000 0.406 197 G N -0.995 107.766 108.800 -0.065 0.000 2.718 197 G HA2 0.633 4.593 3.960 -0.000 0.000 0.295 197 G HA3 0.633 4.593 3.960 -0.000 0.000 0.295 197 G C -1.424 173.434 174.900 -0.068 0.000 1.421 197 G CA 0.028 45.038 45.100 -0.149 0.000 0.902 197 G HN 1.915 nan 8.290 nan 0.000 0.501 198 C N 1.183 120.402 119.300 -0.135 0.000 2.551 198 C HA 0.853 5.313 4.460 -0.000 0.000 0.332 198 C C 0.211 175.325 174.990 0.207 0.000 1.139 198 C CA 0.059 59.105 59.018 0.046 0.000 1.328 198 C CB 0.093 27.839 27.740 0.011 0.000 1.903 198 C HN 1.295 nan 8.230 nan 0.000 0.459 199 A N 4.986 128.018 122.820 0.353 0.000 2.305 199 A HA 0.857 5.177 4.320 -0.000 0.000 0.322 199 A C -0.955 176.773 177.584 0.240 0.000 1.187 199 A CA -0.358 51.928 52.037 0.415 0.000 0.825 199 A CB 1.094 20.272 19.000 0.296 0.000 1.164 199 A HN 1.091 nan 8.150 nan 0.000 0.498 200 V N 2.598 122.659 119.914 0.245 0.000 2.760 200 V HA 0.546 4.666 4.120 -0.000 0.000 0.309 200 V C -0.846 175.362 176.094 0.190 0.000 1.077 200 V CA -0.442 61.963 62.300 0.176 0.000 0.910 200 V CB 2.072 33.982 31.823 0.145 0.000 1.008 200 V HN 0.721 nan 8.190 nan 0.000 0.424 201 V N 6.001 125.982 119.914 0.112 0.000 2.577 201 V HA 0.718 4.838 4.120 -0.000 0.000 0.303 201 V C -0.371 175.743 176.094 0.032 0.000 1.042 201 V CA -0.390 61.947 62.300 0.061 0.000 0.872 201 V CB 1.689 33.521 31.823 0.015 0.000 0.998 201 V HN 0.976 nan 8.190 nan 0.000 0.423 202 M N 3.899 123.531 119.600 0.054 0.000 2.569 202 M HA 0.789 5.269 4.480 -0.000 0.000 0.279 202 M C -1.480 174.880 176.300 0.100 0.000 1.253 202 M CA -0.850 54.504 55.300 0.089 0.000 0.867 202 M CB 2.875 35.516 32.600 0.069 0.000 1.727 202 M HN 0.389 nan 8.290 nan 0.000 0.467 203 R N 1.105 121.694 120.500 0.149 0.000 2.807 203 R HA 0.656 4.996 4.340 -0.000 0.000 0.276 203 R C -1.400 174.939 176.300 0.064 0.000 0.979 203 R CA -1.039 55.101 56.100 0.067 0.000 0.928 203 R CB 2.989 33.329 30.300 0.068 0.000 1.191 203 R HN 0.751 nan 8.270 nan 0.000 0.471 204 K N 0.347 120.729 120.400 -0.031 0.000 2.267 204 K HA 0.444 4.764 4.320 -0.000 0.000 0.246 204 K C -1.232 175.365 176.600 -0.006 0.000 0.954 204 K CA -0.441 55.825 56.287 -0.037 0.000 0.824 204 K CB 2.011 34.284 32.500 -0.379 0.000 1.167 204 K HN 0.454 nan 8.250 nan 0.000 0.431 205 S N 2.157 117.895 115.700 0.063 0.000 2.511 205 S HA 0.490 4.960 4.470 -0.000 0.000 0.233 205 S C -0.053 174.600 174.600 0.088 0.000 1.104 205 S CA 0.387 58.620 58.200 0.054 0.000 1.129 205 S CB 0.155 63.392 63.200 0.061 0.000 1.159 205 S HN 1.171 nan 8.310 nan 0.000 0.451 206 G N 3.912 112.749 108.800 0.062 0.000 2.531 206 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.274 206 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.274 206 G C 0.779 175.787 174.900 0.181 0.000 1.159 206 G CA 0.180 45.333 45.100 0.089 0.000 0.969 206 G HN 1.641 nan 8.290 nan 0.000 0.554 207 G N 0.483 109.410 108.800 0.211 0.000 3.284 207 G HA2 0.536 4.496 3.960 -0.000 0.000 0.236 207 G HA3 0.536 4.496 3.960 -0.000 0.000 0.236 207 G C 0.733 175.831 174.900 0.330 0.000 1.158 207 G CA 1.846 47.137 45.100 0.317 0.000 0.774 207 G HN 1.730 nan 8.290 nan 0.000 0.545 208 T N -2.769 111.969 114.554 0.306 0.000 2.950 208 T HA 0.581 4.931 4.350 -0.000 0.000 0.288 208 T C -0.528 174.368 174.700 0.327 0.000 1.035 208 T CA -0.723 61.520 62.100 0.238 0.000 1.028 208 T CB 2.349 71.300 68.868 0.137 0.000 1.109 208 T HN -0.123 nan 8.240 nan 0.000 0.514 209 V N 3.279 123.343 119.914 0.250 0.000 2.389 209 V HA 0.254 4.374 4.120 -0.000 0.000 0.264 209 V C 1.514 177.708 176.094 0.167 0.000 1.049 209 V CA 0.124 62.580 62.300 0.259 0.000 0.932 209 V CB 0.437 32.387 31.823 0.211 0.000 1.011 209 V HN 1.153 nan 8.190 nan 0.000 0.475 210 S N 3.106 118.903 115.700 0.160 0.000 2.478 210 S HA 0.066 4.536 4.470 -0.000 0.000 0.222 210 S C 0.469 175.169 174.600 0.167 0.000 1.008 210 S CA 0.244 58.522 58.200 0.130 0.000 0.928 210 S CB -0.103 63.157 63.200 0.101 0.000 0.781 210 S HN 0.872 nan 8.310 nan 0.000 0.518 211 H N -0.847 118.252 119.070 0.049 0.000 2.954 211 H HA 0.720 5.276 4.556 -0.000 0.000 0.361 211 H C -1.814 173.538 175.328 0.041 0.000 1.122 211 H CA -0.889 55.178 56.048 0.031 0.000 1.217 211 H CB 1.531 31.296 29.762 0.004 0.000 1.776 211 H HN 0.184 nan 8.280 nan 0.000 0.533 212 I N 3.876 124.138 120.570 -0.513 0.000 2.644 212 I HA 0.558 4.728 4.170 -0.000 0.000 0.291 212 I C -1.850 174.059 176.117 -0.348 0.000 1.180 212 I CA -0.335 60.769 61.300 -0.327 0.000 1.040 212 I CB 1.608 39.558 38.000 -0.083 0.000 1.255 212 I HN 0.622 nan 8.210 nan 0.000 0.422 213 R N 6.858 127.230 120.500 -0.212 0.000 2.502 213 R HA 0.714 5.054 4.340 -0.000 0.000 0.298 213 R C -1.816 174.485 176.300 0.002 0.000 1.018 213 R CA -0.530 55.514 56.100 -0.094 0.000 0.899 213 R CB 1.278 31.542 30.300 -0.060 0.000 1.181 213 R HN 0.605 nan 8.270 nan 0.000 0.444 214 I N 2.307 122.890 120.570 0.022 0.000 2.465 214 I HA 0.759 4.929 4.170 -0.000 0.000 0.291 214 I C -0.413 175.743 176.117 0.065 0.000 1.014 214 I CA -0.933 60.399 61.300 0.053 0.000 1.093 214 I CB 2.234 40.259 38.000 0.040 0.000 1.267 214 I HN 0.628 nan 8.210 nan 0.000 0.431 215 A N 7.180 130.054 122.820 0.091 0.000 2.475 215 A HA 0.901 5.221 4.320 -0.000 0.000 0.301 215 A C -1.203 176.441 177.584 0.100 0.000 1.059 215 A CA -0.531 51.562 52.037 0.093 0.000 0.710 215 A CB 1.510 20.574 19.000 0.106 0.000 1.288 215 A HN 0.656 nan 8.150 nan 0.000 0.408 216 L N 1.294 122.559 121.223 0.071 0.000 2.329 216 L HA 0.598 4.938 4.340 -0.000 0.000 0.279 216 L C -0.239 176.664 176.870 0.055 0.000 1.014 216 L CA -0.539 54.336 54.840 0.058 0.000 0.814 216 L CB 2.230 44.306 42.059 0.027 0.000 1.257 216 L HN 0.681 nan 8.230 nan 0.000 0.424 217 T N 1.501 116.099 114.554 0.075 0.000 2.794 217 T HA 0.214 4.564 4.350 -0.000 0.000 0.280 217 T C 0.457 175.184 174.700 0.044 0.000 0.987 217 T CA -0.257 61.890 62.100 0.079 0.000 0.993 217 T CB 0.871 69.847 68.868 0.180 0.000 0.939 217 T HN 0.658 nan 8.240 nan 0.000 0.449 218 N N 1.408 120.124 118.700 0.026 0.000 2.725 218 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 218 N C 0.323 175.829 175.510 -0.007 0.000 1.103 218 N CA 1.116 54.173 53.050 0.012 0.000 0.707 218 N CB -1.178 37.338 38.487 0.050 0.000 1.043 218 N HN 0.612 nan 8.380 nan 0.000 0.553 219 V N -3.842 116.063 119.914 -0.015 0.000 3.078 219 V HA 0.906 5.026 4.120 -0.000 0.000 0.344 219 V C 0.402 176.482 176.094 -0.024 0.000 1.409 219 V CA 0.388 62.676 62.300 -0.021 0.000 1.146 219 V CB 0.374 32.183 31.823 -0.023 0.000 1.126 219 V HN 0.563 nan 8.190 nan 0.000 0.513 220 A N -0.060 122.741 122.820 -0.032 0.000 2.515 220 A HA 0.765 5.085 4.320 -0.000 0.000 0.292 220 A C -2.854 174.695 177.584 -0.058 0.000 1.065 220 A CA -0.451 51.564 52.037 -0.037 0.000 0.641 220 A CB 0.235 19.221 19.000 -0.024 0.000 1.306 220 A HN 0.011 nan 8.150 nan 0.000 0.441 221 P HA 0.018 nan 4.420 nan 0.000 0.228 221 P C 0.468 177.709 177.300 -0.099 0.000 1.151 221 P CA 2.218 65.260 63.100 -0.098 0.000 0.770 221 P CB 0.028 31.678 31.700 -0.083 0.000 0.786 222 T N -5.635 108.882 114.554 -0.062 0.000 2.816 222 T HA 0.719 5.069 4.350 -0.000 0.000 0.299 222 T C -0.658 174.002 174.700 -0.066 0.000 1.230 222 T CA -1.082 60.988 62.100 -0.050 0.000 1.007 222 T CB 1.471 70.361 68.868 0.036 0.000 1.289 222 T HN -0.081 nan 8.240 nan 0.000 0.508 223 A N 1.105 123.838 122.820 -0.146 0.000 2.445 223 A HA 0.698 5.018 4.320 -0.000 0.000 0.242 223 A C -0.229 177.337 177.584 -0.030 0.000 1.075 223 A CA -0.543 51.412 52.037 -0.137 0.000 0.777 223 A CB -0.309 18.502 19.000 -0.316 0.000 1.013 223 A HN 0.828 nan 8.150 nan 0.000 0.493 224 L N 1.292 122.520 121.223 0.008 0.000 2.381 224 L HA 0.563 4.903 4.340 -0.000 0.000 0.268 224 L C 0.345 177.249 176.870 0.057 0.000 0.997 224 L CA -0.683 54.183 54.840 0.043 0.000 0.818 224 L CB 1.934 44.009 42.059 0.028 0.000 1.310 224 L HN 0.890 nan 8.230 nan 0.000 0.416 225 R N 1.684 122.226 120.500 0.070 0.000 2.404 225 R HA 0.681 5.021 4.340 -0.000 0.000 0.291 225 R C -0.520 175.806 176.300 0.044 0.000 1.025 225 R CA -0.344 55.794 56.100 0.064 0.000 0.991 225 R CB 1.507 31.848 30.300 0.069 0.000 1.053 225 R HN 0.764 nan 8.270 nan 0.000 0.479 226 A N 4.417 127.258 122.820 0.035 0.000 2.937 226 A HA 0.198 4.518 4.320 -0.000 0.000 0.338 226 A C 0.465 178.059 177.584 0.016 0.000 1.273 226 A CA -0.586 51.465 52.037 0.023 0.000 0.937 226 A CB 0.293 19.305 19.000 0.020 0.000 1.133 226 A HN 1.028 nan 8.150 nan 0.000 0.491 227 E N 1.140 121.350 120.200 0.017 0.000 2.085 227 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 227 E C 2.207 178.810 176.600 0.005 0.000 0.994 227 E CA 1.330 57.737 56.400 0.011 0.000 0.801 227 E CB -0.001 29.707 29.700 0.014 0.000 0.743 227 E HN 0.806 nan 8.360 nan 0.000 0.453 228 A N 1.531 124.354 122.820 0.005 0.000 1.933 228 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 228 A C 2.390 179.971 177.584 -0.004 0.000 1.175 228 A CA 1.692 53.729 52.037 -0.000 0.000 0.628 228 A CB -0.522 18.477 19.000 -0.002 0.000 0.814 228 A HN 0.294 nan 8.150 nan 0.000 0.444 229 A N -0.263 122.556 122.820 -0.002 0.000 1.898 229 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 229 A C 1.911 179.494 177.584 -0.002 0.000 1.181 229 A CA 1.583 53.618 52.037 -0.004 0.000 0.620 229 A CB -0.503 18.498 19.000 0.002 0.000 0.819 229 A HN 0.627 nan 8.150 nan 0.000 0.442 230 E N -0.238 119.962 120.200 -0.000 0.000 2.077 230 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 230 E C 2.203 178.801 176.600 -0.004 0.000 0.989 230 E CA 0.977 57.374 56.400 -0.005 0.000 0.800 230 E CB -0.287 29.404 29.700 -0.015 0.000 0.746 230 E HN 0.614 nan 8.360 nan 0.000 0.452 231 A N 1.087 123.905 122.820 -0.003 0.000 2.125 231 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 231 A C 2.221 179.801 177.584 -0.007 0.000 1.156 231 A CA 1.341 53.377 52.037 -0.003 0.000 0.671 231 A CB -0.351 18.648 19.000 -0.002 0.000 0.794 231 A HN 0.273 nan 8.150 nan 0.000 0.459 232 A N -1.176 121.636 122.820 -0.013 0.000 2.206 232 A HA 0.351 4.671 4.320 -0.000 0.000 0.211 232 A C 1.796 179.362 177.584 -0.029 0.000 1.158 232 A CA 1.013 53.035 52.037 -0.026 0.000 0.761 232 A CB -0.232 18.747 19.000 -0.036 0.000 0.801 232 A HN 0.471 nan 8.150 nan 0.000 0.473 233 L N -1.679 119.540 121.223 -0.007 0.000 2.600 233 L HA 0.297 4.637 4.340 -0.000 0.000 0.213 233 L C 0.661 177.551 176.870 0.033 0.000 1.045 233 L CA -0.272 54.575 54.840 0.013 0.000 0.863 233 L CB -0.248 41.843 42.059 0.054 0.000 1.189 233 L HN 0.140 nan 8.230 nan 0.000 0.484 234 L N 2.502 123.743 121.223 0.029 0.000 2.706 234 L HA -0.106 4.234 4.340 -0.000 0.000 0.282 234 L C 1.206 178.100 176.870 0.040 0.000 1.219 234 L CA 1.362 56.225 54.840 0.037 0.000 0.935 234 L CB 0.031 42.104 42.059 0.023 0.000 1.204 234 L HN 0.622 nan 8.230 nan 0.000 0.491 235 G N 3.288 112.123 108.800 0.058 0.000 2.166 235 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 235 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 235 G C 0.281 175.207 174.900 0.043 0.000 0.986 235 G CA 0.469 45.601 45.100 0.053 0.000 0.683 235 G HN 0.610 nan 8.290 nan 0.000 0.527 236 K N -0.080 120.344 120.400 0.040 0.000 2.221 236 K HA 0.764 5.083 4.320 -0.000 0.000 0.243 236 K C 0.487 177.099 176.600 0.020 0.000 0.968 236 K CA -0.341 55.956 56.287 0.016 0.000 0.846 236 K CB 1.815 34.308 32.500 -0.013 0.000 1.141 236 K HN 0.458 nan 8.250 nan 0.000 0.434 237 A N 1.427 124.244 122.820 -0.005 0.000 2.462 237 A HA 0.121 4.441 4.320 -0.000 0.000 0.243 237 A C -0.617 176.907 177.584 -0.101 0.000 1.076 237 A CA -0.083 51.945 52.037 -0.014 0.000 0.773 237 A CB -0.245 18.744 19.000 -0.018 0.000 1.010 237 A HN 0.657 nan 8.150 nan 0.000 0.493 238 F N 3.756 123.463 119.950 -0.404 0.000 2.468 238 F HA 0.375 4.902 4.527 -0.000 0.000 0.356 238 F C 1.001 176.511 175.800 -0.483 0.000 1.167 238 F CA 0.743 58.345 58.000 -0.664 0.000 1.135 238 F CB 0.112 38.118 39.000 -1.657 0.000 1.197 238 F HN 0.660 nan 8.300 nan 0.000 0.569 239 T N 1.740 115.911 114.554 -0.638 0.000 2.926 239 T HA 0.272 4.622 4.350 -0.000 0.000 0.289 239 T C 1.022 175.397 174.700 -0.543 0.000 1.054 239 T CA -0.949 60.872 62.100 -0.464 0.000 1.015 239 T CB 1.857 70.572 68.868 -0.256 0.000 1.167 239 T HN 0.567 nan 8.240 nan 0.000 0.526 240 K N 0.254 120.444 120.400 -0.350 0.000 2.063 240 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 240 K C 1.633 178.086 176.600 -0.244 0.000 1.048 240 K CA 1.940 58.059 56.287 -0.280 0.000 0.928 240 K CB -0.240 32.159 32.500 -0.168 0.000 0.713 240 K HN 0.655 nan 8.250 nan 0.000 0.442 241 E N 0.467 120.545 120.200 -0.203 0.000 2.110 241 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 241 E C 1.826 178.321 176.600 -0.174 0.000 0.988 241 E CA 1.425 57.731 56.400 -0.157 0.000 0.804 241 E CB -0.271 29.356 29.700 -0.122 0.000 0.745 241 E HN 0.462 nan 8.360 nan 0.000 0.458 242 A N 0.402 123.082 122.820 -0.233 0.000 1.930 242 A HA -0.113 4.206 4.320 -0.000 0.000 0.217 242 A C 2.444 179.887 177.584 -0.236 0.000 1.175 242 A CA 1.199 53.103 52.037 -0.222 0.000 0.627 242 A CB -0.585 18.260 19.000 -0.258 0.000 0.815 242 A HN 0.152 nan 8.150 nan 0.000 0.443 243 V N -0.121 119.587 119.914 -0.343 0.000 2.358 243 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 243 V C 2.728 178.727 176.094 -0.158 0.000 1.047 243 V CA 2.291 64.424 62.300 -0.279 0.000 1.035 243 V CB -0.702 30.899 31.823 -0.371 0.000 0.658 243 V HN 0.684 nan 8.190 nan 0.000 0.452 244 Q N 0.642 120.352 119.800 -0.151 0.000 2.124 244 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 244 Q C 2.105 178.057 176.000 -0.080 0.000 0.977 244 Q CA 2.075 57.818 55.803 -0.101 0.000 0.850 244 Q CB -0.573 28.109 28.738 -0.094 0.000 0.901 244 Q HN 0.594 nan 8.270 nan 0.000 0.429 245 A N 0.068 122.835 122.820 -0.088 0.000 1.930 245 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 245 A C 2.261 179.812 177.584 -0.054 0.000 1.175 245 A CA 1.666 53.663 52.037 -0.067 0.000 0.627 245 A CB -1.042 17.916 19.000 -0.070 0.000 0.815 245 A HN 0.492 nan 8.150 nan 0.000 0.443 246 A N -0.024 122.760 122.820 -0.060 0.000 1.902 246 A HA 0.170 4.490 4.320 -0.000 0.000 0.217 246 A C 2.507 180.073 177.584 -0.029 0.000 1.181 246 A CA 2.035 54.049 52.037 -0.038 0.000 0.623 246 A CB -1.019 17.962 19.000 -0.031 0.000 0.818 246 A HN 1.020 nan 8.150 nan 0.000 0.443 247 A N 0.251 123.049 122.820 -0.038 0.000 1.877 247 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 247 A C 1.760 179.326 177.584 -0.030 0.000 1.186 247 A CA 1.949 53.967 52.037 -0.033 0.000 0.620 247 A CB -0.652 18.324 19.000 -0.040 0.000 0.822 247 A HN 0.469 nan 8.150 nan 0.000 0.443 248 D N 0.151 120.531 120.400 -0.034 0.000 2.117 248 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 248 D C 2.174 178.461 176.300 -0.023 0.000 0.987 248 D CA 1.577 55.560 54.000 -0.029 0.000 0.829 248 D CB -0.491 40.291 40.800 -0.031 0.000 0.961 248 D HN 0.443 nan 8.370 nan 0.000 0.460 249 A N 0.832 123.639 122.820 -0.022 0.000 1.969 249 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 249 A C 2.274 179.851 177.584 -0.011 0.000 1.169 249 A CA 1.944 53.972 52.037 -0.015 0.000 0.635 249 A CB -0.494 18.497 19.000 -0.015 0.000 0.810 249 A HN 0.238 nan 8.150 nan 0.000 0.445 250 A N -0.087 122.726 122.820 -0.012 0.000 1.872 250 A HA 0.019 4.339 4.320 -0.000 0.000 0.214 250 A C 2.090 179.667 177.584 -0.012 0.000 1.187 250 A CA 1.250 53.282 52.037 -0.007 0.000 0.614 250 A CB -0.548 18.448 19.000 -0.006 0.000 0.826 250 A HN 0.443 nan 8.150 nan 0.000 0.442 251 I N 0.038 120.597 120.570 -0.018 0.000 2.194 251 I HA -0.345 3.825 4.170 -0.000 0.000 0.246 251 I C 2.923 179.031 176.117 -0.016 0.000 1.093 251 I CA 1.167 62.455 61.300 -0.021 0.000 1.355 251 I CB -0.275 37.711 38.000 -0.024 0.000 1.046 251 I HN 0.379 nan 8.210 nan 0.000 0.413 252 A N 1.021 123.833 122.820 -0.013 0.000 2.024 252 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 252 A C 2.115 179.694 177.584 -0.008 0.000 1.164 252 A CA 1.796 53.827 52.037 -0.011 0.000 0.643 252 A CB -0.879 18.115 19.000 -0.010 0.000 0.806 252 A HN 0.692 nan 8.150 nan 0.000 0.451 253 I N -3.901 116.665 120.570 -0.006 0.000 3.883 253 I HA 0.212 4.382 4.170 -0.000 0.000 0.326 253 I C 0.143 176.257 176.117 -0.006 0.000 1.283 253 I CA -0.740 60.557 61.300 -0.003 0.000 1.161 253 I CB -0.637 37.364 38.000 0.002 0.000 1.012 253 I HN 0.044 nan 8.210 nan 0.000 0.421 254 C N 2.659 121.953 119.300 -0.010 0.000 2.652 254 C HA 0.237 4.697 4.460 -0.000 0.000 0.412 254 C C 0.730 175.712 174.990 -0.013 0.000 1.294 254 C CA 0.030 59.040 59.018 -0.013 0.000 2.127 254 C CB -0.327 27.401 27.740 -0.019 0.000 2.691 254 C HN 0.537 nan 8.230 nan 0.000 0.615 255 E N 1.424 121.615 120.200 -0.016 0.000 3.832 255 E HA 0.179 4.529 4.350 -0.000 0.000 0.250 255 E C -2.738 173.849 176.600 -0.021 0.000 1.215 255 E CA -1.102 55.288 56.400 -0.017 0.000 1.179 255 E CB 0.354 30.043 29.700 -0.019 0.000 1.270 255 E HN 0.503 nan 8.360 nan 0.000 0.405 256 P HA 0.059 nan 4.420 nan 0.000 0.269 256 P C -0.593 176.697 177.300 -0.016 0.000 1.209 256 P CA -0.047 63.043 63.100 -0.017 0.000 0.776 256 P CB 0.784 32.479 31.700 -0.008 0.000 0.876 257 A N 1.674 124.481 122.820 -0.022 0.000 2.306 257 A HA 0.331 4.651 4.320 -0.000 0.000 0.314 257 A C 0.009 177.589 177.584 -0.006 0.000 1.164 257 A CA -0.545 51.477 52.037 -0.024 0.000 0.822 257 A CB 0.105 19.078 19.000 -0.046 0.000 1.130 257 A HN 0.585 nan 8.150 nan 0.000 0.496 258 E N 1.631 121.829 120.200 -0.003 0.000 2.194 258 E HA 0.419 4.769 4.350 -0.000 0.000 0.284 258 E C -0.791 175.813 176.600 0.007 0.000 1.035 258 E CA -0.414 55.992 56.400 0.010 0.000 0.836 258 E CB 0.526 30.232 29.700 0.009 0.000 1.070 258 E HN 0.753 nan 8.360 nan 0.000 0.401 259 D N 2.659 123.070 120.400 0.019 0.000 3.057 259 D HA 0.059 4.699 4.640 -0.000 0.000 0.328 259 D C 0.718 177.036 176.300 0.030 0.000 1.317 259 D CA -0.695 53.316 54.000 0.018 0.000 0.973 259 D CB 0.004 40.811 40.800 0.011 0.000 1.424 259 D HN 0.396 nan 8.370 nan 0.000 0.569 260 L N -0.857 120.386 121.223 0.034 0.000 2.456 260 L HA 0.134 4.474 4.340 -0.000 0.000 0.224 260 L C 2.242 179.143 176.870 0.052 0.000 1.148 260 L CA 0.559 55.421 54.840 0.037 0.000 0.825 260 L CB -0.340 41.743 42.059 0.040 0.000 0.937 260 L HN 0.234 nan 8.230 nan 0.000 0.450 261 R N -0.032 120.512 120.500 0.073 0.000 2.275 261 R HA 0.159 4.499 4.340 -0.000 0.000 0.199 261 R C 0.567 176.958 176.300 0.152 0.000 0.989 261 R CA 0.491 56.657 56.100 0.111 0.000 1.016 261 R CB 0.334 30.704 30.300 0.117 0.000 0.918 261 R HN 0.411 nan 8.270 nan 0.000 0.473 262 G N 0.647 109.513 108.800 0.110 0.000 2.361 262 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.331 262 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.331 262 G C -1.721 173.245 174.900 0.111 0.000 1.324 262 G CA -0.515 44.664 45.100 0.131 0.000 0.984 262 G HN 0.191 nan 8.290 nan 0.000 0.586 263 D N -0.466 120.001 120.400 0.112 0.000 2.506 263 D HA 0.681 5.321 4.640 -0.000 0.000 0.272 263 D C 1.649 178.002 176.300 0.088 0.000 1.214 263 D CA 0.382 54.428 54.000 0.077 0.000 1.067 263 D CB 0.720 41.551 40.800 0.051 0.000 1.117 263 D HN 1.128 nan 8.370 nan 0.000 0.578 264 A N -0.393 122.458 122.820 0.051 0.000 1.933 264 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 264 A C 1.761 179.371 177.584 0.042 0.000 1.175 264 A CA 2.062 54.120 52.037 0.034 0.000 0.628 264 A CB -1.022 17.987 19.000 0.016 0.000 0.814 264 A HN 0.705 nan 8.150 nan 0.000 0.444 265 D N -1.693 118.742 120.400 0.059 0.000 2.092 265 D HA -0.225 4.415 4.640 -0.000 0.000 0.193 265 D C 1.748 178.110 176.300 0.103 0.000 0.994 265 D CA 1.793 55.832 54.000 0.066 0.000 0.828 265 D CB -0.309 40.530 40.800 0.065 0.000 0.963 265 D HN 0.469 nan 8.370 nan 0.000 0.450 266 Y N 1.199 121.498 120.300 -0.003 0.000 2.133 266 Y HA -0.045 4.505 4.550 -0.000 0.000 0.287 266 Y C 2.095 177.994 175.900 -0.002 0.000 1.134 266 Y CA 1.668 59.767 58.100 -0.002 0.000 1.133 266 Y CB -0.205 38.256 38.460 0.001 0.000 0.987 266 Y HN -0.103 nan 8.280 nan 0.000 0.502 267 K N -0.893 119.479 120.400 -0.046 0.000 2.063 267 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 267 K C 2.010 178.530 176.600 -0.134 0.000 1.048 267 K CA 1.949 58.152 56.287 -0.140 0.000 0.928 267 K CB -0.416 32.068 32.500 -0.027 0.000 0.713 267 K HN 0.286 nan 8.250 nan 0.000 0.442 268 T N 1.022 115.534 114.554 -0.071 0.000 2.708 268 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 268 T C 1.995 176.648 174.700 -0.077 0.000 1.037 268 T CA 1.436 63.502 62.100 -0.057 0.000 1.146 268 T CB -0.231 68.622 68.868 -0.026 0.000 0.865 268 T HN 0.343 nan 8.240 nan 0.000 0.435 269 A N 1.422 124.191 122.820 -0.085 0.000 1.969 269 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 269 A C 2.238 179.737 177.584 -0.143 0.000 1.169 269 A CA 1.201 53.187 52.037 -0.085 0.000 0.635 269 A CB -0.476 18.498 19.000 -0.043 0.000 0.810 269 A HN 0.301 nan 8.150 nan 0.000 0.445 270 M N -0.562 118.884 119.600 -0.256 0.000 2.254 270 M HA 0.024 4.504 4.480 -0.000 0.000 0.265 270 M C 2.433 178.633 176.300 -0.167 0.000 1.066 270 M CA 1.215 56.347 55.300 -0.281 0.000 1.123 270 M CB -1.484 30.822 32.600 -0.491 0.000 1.388 270 M HN 0.475 nan 8.290 nan 0.000 0.425 271 A N 0.399 123.139 122.820 -0.134 0.000 1.902 271 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 271 A C 2.429 179.974 177.584 -0.065 0.000 1.181 271 A CA 1.948 53.934 52.037 -0.084 0.000 0.623 271 A CB -1.415 17.548 19.000 -0.062 0.000 0.818 271 A HN 0.481 nan 8.150 nan 0.000 0.443 272 G N -0.941 107.821 108.800 -0.064 0.000 2.418 272 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 272 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 272 G C 1.627 176.498 174.900 -0.049 0.000 1.158 272 G CA 1.364 46.435 45.100 -0.049 0.000 0.771 272 G HN 0.535 nan 8.290 nan 0.000 0.545 273 Q N -0.185 119.578 119.800 -0.062 0.000 2.084 273 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 273 Q C 2.514 178.485 176.000 -0.049 0.000 0.978 273 Q CA 1.301 57.072 55.803 -0.054 0.000 0.844 273 Q CB -0.319 28.381 28.738 -0.064 0.000 0.898 273 Q HN 0.344 nan 8.270 nan 0.000 0.426 274 M N -0.782 118.779 119.600 -0.064 0.000 2.229 274 M HA -0.086 4.394 4.480 -0.000 0.000 0.264 274 M C 2.052 178.333 176.300 -0.033 0.000 1.063 274 M CA 0.795 56.057 55.300 -0.063 0.000 1.114 274 M CB -0.789 31.754 32.600 -0.095 0.000 1.387 274 M HN 0.114 nan 8.290 nan 0.000 0.420 275 V N 0.315 120.215 119.914 -0.023 0.000 2.307 275 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 275 V C 2.354 178.456 176.094 0.014 0.000 1.045 275 V CA 1.602 63.904 62.300 0.002 0.000 1.024 275 V CB -0.608 31.213 31.823 -0.003 0.000 0.651 275 V HN 0.434 nan 8.190 nan 0.000 0.449 276 K N -0.176 120.221 120.400 -0.005 0.000 2.032 276 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 276 K C 2.379 178.995 176.600 0.026 0.000 1.048 276 K CA 1.595 57.881 56.287 -0.001 0.000 0.927 276 K CB -0.240 32.246 32.500 -0.024 0.000 0.712 276 K HN 0.367 nan 8.250 nan 0.000 0.441 277 R N 0.105 120.612 120.500 0.012 0.000 2.092 277 R HA -0.046 4.294 4.340 -0.000 0.000 0.231 277 R C 2.347 178.668 176.300 0.036 0.000 1.119 277 R CA 1.096 57.207 56.100 0.019 0.000 0.970 277 R CB -0.238 30.059 30.300 -0.005 0.000 0.864 277 R HN 0.185 nan 8.270 nan 0.000 0.440 278 A N 1.239 124.082 122.820 0.038 0.000 1.873 278 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 278 A C 2.151 179.791 177.584 0.093 0.000 1.186 278 A CA 1.026 53.099 52.037 0.061 0.000 0.616 278 A CB -0.512 18.529 19.000 0.068 0.000 0.823 278 A HN 0.151 nan 8.150 nan 0.000 0.442 279 L N -0.514 120.786 121.223 0.127 0.000 2.042 279 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 279 L C 2.355 179.392 176.870 0.279 0.000 1.076 279 L CA 1.855 56.826 54.840 0.217 0.000 0.749 279 L CB -0.697 41.524 42.059 0.270 0.000 0.893 279 L HN 0.468 nan 8.230 nan 0.000 0.432 280 N N -0.236 118.627 118.700 0.271 0.000 2.120 280 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 280 N C 1.869 177.457 175.510 0.130 0.000 1.024 280 N CA 1.206 54.418 53.050 0.271 0.000 0.852 280 N CB -0.184 38.415 38.487 0.187 0.000 1.003 280 N HN 0.310 nan 8.380 nan 0.000 0.424 281 A N 0.573 123.425 122.820 0.053 0.000 1.968 281 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 281 A C 2.210 179.721 177.584 -0.122 0.000 1.169 281 A CA 1.441 53.453 52.037 -0.042 0.000 0.638 281 A CB -0.641 18.325 19.000 -0.057 0.000 0.812 281 A HN 0.335 nan 8.150 nan 0.000 0.446 282 A N -1.157 121.626 122.820 -0.062 0.000 1.897 282 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 282 A C 2.103 179.608 177.584 -0.131 0.000 1.181 282 A CA 1.187 53.161 52.037 -0.105 0.000 0.620 282 A CB -0.876 18.129 19.000 0.008 0.000 0.821 282 A HN 0.837 nan 8.150 nan 0.000 0.443 283 W N 0.913 122.000 121.300 -0.355 0.000 2.358 283 W HA -0.186 4.474 4.660 -0.000 0.000 0.303 283 W C 2.186 178.512 176.519 -0.321 0.000 1.208 283 W CA 1.863 58.897 57.345 -0.519 0.000 1.274 283 W CB -0.198 28.614 29.460 -1.080 0.000 1.138 283 W HN 0.419 nan 8.180 nan 0.000 0.515 284 A N 1.039 123.777 122.820 -0.137 0.000 2.019 284 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 284 A C 1.974 179.399 177.584 -0.264 0.000 1.164 284 A CA 1.528 53.459 52.037 -0.176 0.000 0.644 284 A CB -0.724 18.230 19.000 -0.078 0.000 0.805 284 A HN 0.397 nan 8.150 nan 0.000 0.449 285 R N -1.585 118.732 120.500 -0.307 0.000 2.297 285 R HA 0.117 4.457 4.340 -0.000 0.000 0.197 285 R C -0.038 176.101 176.300 -0.267 0.000 0.943 285 R CA -0.203 55.706 56.100 -0.319 0.000 1.038 285 R CB -0.321 29.663 30.300 -0.527 0.000 0.957 285 R HN 0.468 nan 8.270 nan 0.000 0.484 286 C N 1.066 120.154 119.300 -0.353 0.000 2.604 286 C HA 0.646 5.106 4.460 -0.000 0.000 0.396 286 C C 0.875 175.664 174.990 -0.334 0.000 1.282 286 C CA -0.333 58.473 59.018 -0.355 0.000 2.292 286 C CB 0.885 28.300 27.740 -0.542 0.000 2.633 286 C HN 0.524 nan 8.230 nan 0.000 0.620 287 A N 0.000 122.678 122.820 -0.237 0.000 2.254 287 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 287 A CA 0.000 51.928 52.037 -0.182 0.000 0.836 287 A CB 0.000 18.931 19.000 -0.116 0.000 0.831 287 A HN 0.000 nan 8.150 nan 0.000 0.486