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 3efr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFKNLIWLKE VDSTQERLKE WNVSYGTALV ADRQTKGRGG LGRKWLSQEG DATA SEQUENCE GLYFSFLLNP KEFENLLQLP LVLGLSVSEA LEEITEIPFS LKWPNDVYFQ DATA SEQUENCE EKKVSGVLRE LSKDKLIVGI GINVNQREIP EEIKDRATTL YEITGKDWDR DATA SEQUENCE KEVLLKVLKR ISENLKKFKE KSFKEFKGKI ESKMLYLGEE VKLLGEGKIT DATA SEQUENCE GKLVGLSEKG GALILTEEGI KEILSGEFSL RRS 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 0.000 176.358 176.300 0.097 0.000 1.140 1 M CA 0.000 55.385 55.300 0.141 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 F N 2.406 122.318 119.950 -0.063 0.000 2.619 2 F HA 0.251 4.501 4.527 -0.461 0.000 0.350 2 F C 1.203 176.949 175.800 -0.090 0.000 1.259 2 F CA 0.062 57.995 58.000 -0.111 0.000 1.204 2 F CB -0.076 38.795 39.000 -0.216 0.000 1.556 2 F HN 0.328 nan 8.300 nan 0.000 0.650 3 K N -0.822 119.605 120.400 0.045 0.000 2.585 3 K HA 0.140 4.184 4.320 -0.460 0.000 0.210 3 K C -0.625 175.984 176.600 0.016 0.000 1.294 3 K CA -0.411 55.893 56.287 0.030 0.000 1.025 3 K CB -0.409 32.112 32.500 0.034 0.000 1.076 3 K HN 0.363 nan 8.250 nan 0.000 0.613 4 N N 0.859 119.559 118.700 0.000 0.000 2.372 4 N HA 0.568 5.032 4.740 -0.460 0.000 0.291 4 N C -1.079 174.445 175.510 0.023 0.000 1.024 4 N CA -0.912 52.145 53.050 0.012 0.000 0.873 4 N CB 1.373 39.861 38.487 0.001 0.000 1.206 4 N HN -0.144 nan 8.380 nan 0.000 0.486 5 L N 1.635 122.892 121.223 0.058 0.000 2.319 5 L HA 0.567 4.631 4.340 -0.460 0.000 0.267 5 L C -0.373 176.566 176.870 0.115 0.000 1.011 5 L CA -0.856 54.035 54.840 0.085 0.000 0.818 5 L CB 1.649 43.794 42.059 0.144 0.000 1.316 5 L HN 0.691 nan 8.230 nan 0.000 0.432 6 I N 1.037 121.682 120.570 0.126 0.000 2.537 6 I HA 0.178 4.071 4.170 -0.460 0.000 0.276 6 I C -1.286 174.950 176.117 0.198 0.000 1.063 6 I CA -0.238 61.159 61.300 0.162 0.000 1.144 6 I CB 0.932 39.035 38.000 0.171 0.000 1.252 6 I HN 0.475 nan 8.210 nan 0.000 0.480 7 W N 7.692 129.036 121.300 0.074 0.000 2.308 7 W HA 0.493 4.878 4.660 -0.458 0.000 0.311 7 W C -1.434 175.132 176.519 0.079 0.000 1.088 7 W CA -0.546 56.842 57.345 0.072 0.000 1.309 7 W CB 1.170 30.654 29.460 0.040 0.000 1.229 7 W HN 0.246 nan 8.180 nan 0.000 0.427 8 L N 4.567 126.008 121.223 0.362 0.000 2.332 8 L HA 0.328 4.392 4.340 -0.460 0.000 0.269 8 L C 1.485 178.558 176.870 0.340 0.000 1.016 8 L CA -0.256 54.767 54.840 0.305 0.000 0.809 8 L CB 1.408 43.603 42.059 0.226 0.000 1.280 8 L HN 0.344 nan 8.230 nan 0.000 0.447 9 K N -0.071 120.471 120.400 0.236 0.000 2.356 9 K HA 0.181 4.225 4.320 -0.460 0.000 0.195 9 K C -0.232 176.457 176.600 0.147 0.000 1.037 9 K CA 0.451 56.859 56.287 0.202 0.000 1.014 9 K CB 0.567 33.147 32.500 0.134 0.000 0.815 9 K HN 0.649 nan 8.250 nan 0.000 0.507 10 E N 0.116 120.387 120.200 0.119 0.000 2.451 10 E HA 0.195 4.269 4.350 -0.460 0.000 0.295 10 E C -1.703 174.931 176.600 0.057 0.000 0.966 10 E CA -0.766 55.678 56.400 0.073 0.000 0.808 10 E CB 1.642 31.375 29.700 0.055 0.000 1.242 10 E HN -0.022 nan 8.360 nan 0.000 0.412 11 V N 0.966 120.888 119.914 0.012 0.000 3.159 11 V HA 0.481 4.325 4.120 -0.460 0.000 0.308 11 V C 0.620 176.678 176.094 -0.061 0.000 1.190 11 V CA -0.112 62.178 62.300 -0.017 0.000 1.037 11 V CB 1.629 33.422 31.823 -0.051 0.000 1.060 11 V HN 0.824 nan 8.190 nan 0.000 0.437 12 D N 1.275 121.632 120.400 -0.072 0.000 2.097 12 D HA 0.011 4.375 4.640 -0.460 0.000 0.195 12 D C 0.901 177.125 176.300 -0.127 0.000 0.989 12 D CA 1.969 55.916 54.000 -0.088 0.000 0.827 12 D CB -0.011 40.742 40.800 -0.079 0.000 0.966 12 D HN 1.070 nan 8.370 nan 0.000 0.456 13 S N -1.829 113.779 115.700 -0.153 0.000 2.582 13 S HA 0.286 4.480 4.470 -0.460 0.000 0.287 13 S C 0.615 175.089 174.600 -0.210 0.000 1.146 13 S CA -0.002 58.091 58.200 -0.178 0.000 0.941 13 S CB 0.958 64.059 63.200 -0.165 0.000 1.115 13 S HN 0.226 nan 8.310 nan 0.000 0.458 14 T N 2.105 116.542 114.554 -0.194 0.000 2.849 14 T HA -0.150 3.924 4.350 -0.460 0.000 0.270 14 T C 1.546 176.105 174.700 -0.234 0.000 1.066 14 T CA 1.242 63.218 62.100 -0.206 0.000 1.130 14 T CB -0.314 68.477 68.868 -0.129 0.000 0.864 14 T HN 0.596 nan 8.240 nan 0.000 0.481 15 Q N 0.740 120.413 119.800 -0.212 0.000 2.079 15 Q HA -0.051 4.013 4.340 -0.460 0.000 0.200 15 Q C 2.376 178.248 176.000 -0.212 0.000 0.974 15 Q CA 1.738 57.420 55.803 -0.200 0.000 0.840 15 Q CB -0.359 28.274 28.738 -0.175 0.000 0.898 15 Q HN 0.616 nan 8.270 nan 0.000 0.430 16 E N 0.498 120.564 120.200 -0.224 0.000 2.072 16 E HA -0.117 3.957 4.350 -0.460 0.000 0.191 16 E C 1.942 178.335 176.600 -0.345 0.000 0.985 16 E CA 0.882 57.146 56.400 -0.226 0.000 0.801 16 E CB 0.155 29.743 29.700 -0.186 0.000 0.750 16 E HN 0.084 nan 8.360 nan 0.000 0.452 17 R N 0.100 120.286 120.500 -0.523 0.000 2.073 17 R HA -0.071 3.993 4.340 -0.460 0.000 0.234 17 R C 2.463 178.218 176.300 -0.908 0.000 1.134 17 R CA 1.114 56.580 56.100 -1.057 0.000 0.952 17 R CB -1.009 28.422 30.300 -1.448 0.000 0.850 17 R HN 0.321 nan 8.270 nan 0.000 0.433 18 L N 0.830 121.761 121.223 -0.486 0.000 2.275 18 L HA -0.067 3.997 4.340 -0.460 0.000 0.215 18 L C 2.568 179.359 176.870 -0.132 0.000 1.119 18 L CA 0.977 55.693 54.840 -0.207 0.000 0.790 18 L CB -0.360 41.629 42.059 -0.117 0.000 0.919 18 L HN 0.199 nan 8.230 nan 0.000 0.443 19 K N -0.077 120.218 120.400 -0.175 0.000 2.217 19 K HA -0.123 3.920 4.320 -0.460 0.000 0.202 19 K C 1.814 178.370 176.600 -0.073 0.000 1.051 19 K CA 0.854 57.078 56.287 -0.104 0.000 0.952 19 K CB 0.337 32.770 32.500 -0.112 0.000 0.736 19 K HN 0.252 nan 8.250 nan 0.000 0.453 20 E N -0.260 119.863 120.200 -0.128 0.000 2.079 20 E HA -0.042 4.031 4.350 -0.460 0.000 0.191 20 E C 0.293 176.997 176.600 0.174 0.000 0.961 20 E CA 0.404 56.797 56.400 -0.010 0.000 0.823 20 E CB -0.054 29.617 29.700 -0.048 0.000 0.789 20 E HN 0.194 nan 8.360 nan 0.000 0.459 21 W N 2.367 123.658 121.300 -0.016 0.000 2.184 21 W HA 0.213 4.598 4.660 -0.458 0.000 0.338 21 W C 0.438 176.941 176.519 -0.028 0.000 1.257 21 W CA -0.844 56.490 57.345 -0.019 0.000 1.243 21 W CB -0.215 29.236 29.460 -0.015 0.000 1.122 21 W HN -0.108 nan 8.180 nan 0.000 0.585 22 N N 1.942 120.757 118.700 0.192 0.000 3.083 22 N HA 0.140 4.604 4.740 -0.460 0.000 0.260 22 N C -0.352 175.179 175.510 0.034 0.000 1.163 22 N CA -0.111 52.981 53.050 0.070 0.000 1.060 22 N CB 1.069 39.572 38.487 0.026 0.000 1.345 22 N HN 0.084 nan 8.380 nan 0.000 0.515 23 V N 1.141 121.083 119.914 0.047 0.000 3.036 23 V HA 0.333 4.177 4.120 -0.460 0.000 0.308 23 V C 0.482 176.506 176.094 -0.116 0.000 1.070 23 V CA -0.515 61.795 62.300 0.016 0.000 1.056 23 V CB 1.599 33.480 31.823 0.095 0.000 1.084 23 V HN 0.629 nan 8.190 nan 0.000 0.471 24 S N 4.088 119.720 115.700 -0.114 0.000 2.562 24 S HA 0.495 4.688 4.470 -0.460 0.000 0.275 24 S C -0.758 173.752 174.600 -0.149 0.000 1.281 24 S CA -0.507 57.572 58.200 -0.201 0.000 1.045 24 S CB 0.532 63.669 63.200 -0.106 0.000 0.962 24 S HN 0.480 nan 8.310 nan 0.000 0.503 25 Y N 1.396 121.702 120.300 0.010 0.000 2.702 25 Y HA 0.364 4.638 4.550 -0.460 0.000 0.336 25 Y C 1.907 177.711 175.900 -0.159 0.000 1.235 25 Y CA 1.087 59.184 58.100 -0.005 0.000 1.492 25 Y CB -0.384 38.105 38.460 0.048 0.000 1.308 25 Y HN 1.195 nan 8.280 nan 0.000 0.589 26 G N 0.795 109.486 108.800 -0.182 0.000 2.175 26 G HA2 -0.257 3.426 3.960 -0.460 0.000 0.244 26 G HA3 -0.257 3.426 3.960 -0.460 0.000 0.244 26 G C 0.092 174.625 174.900 -0.613 0.000 0.982 26 G CA 0.036 44.596 45.100 -0.900 0.000 0.641 26 G HN 1.029 nan 8.290 nan 0.000 0.527 27 T N -1.313 113.123 114.554 -0.197 0.000 2.771 27 T HA 0.813 4.887 4.350 -0.460 0.000 0.281 27 T C 0.025 174.775 174.700 0.082 0.000 0.982 27 T CA 0.468 62.531 62.100 -0.061 0.000 0.978 27 T CB 2.104 70.967 68.868 -0.009 0.000 0.930 27 T HN 1.676 nan 8.240 nan 0.000 0.447 28 A N 3.962 126.840 122.820 0.098 0.000 2.274 28 A HA 0.647 4.691 4.320 -0.460 0.000 0.309 28 A C -0.233 177.438 177.584 0.145 0.000 1.226 28 A CA -0.878 51.288 52.037 0.216 0.000 0.853 28 A CB 0.415 19.517 19.000 0.171 0.000 1.146 28 A HN 0.953 nan 8.150 nan 0.000 0.518 29 L N 4.797 126.125 121.223 0.176 0.000 2.261 29 L HA 0.534 4.598 4.340 -0.460 0.000 0.289 29 L C -0.563 176.326 176.870 0.032 0.000 1.059 29 L CA 0.140 55.044 54.840 0.108 0.000 0.816 29 L CB 0.738 42.858 42.059 0.103 0.000 1.191 29 L HN 0.405 nan 8.230 nan 0.000 0.431 30 V N 4.364 124.196 119.914 -0.137 0.000 2.612 30 V HA 0.900 4.744 4.120 -0.460 0.000 0.301 30 V C 0.241 176.130 176.094 -0.342 0.000 1.046 30 V CA -0.294 61.762 62.300 -0.407 0.000 0.946 30 V CB 1.270 32.376 31.823 -1.194 0.000 1.003 30 V HN 0.956 nan 8.190 nan 0.000 0.459 31 A N 1.713 124.410 122.820 -0.205 0.000 2.402 31 A HA 0.574 4.618 4.320 -0.460 0.000 0.291 31 A C 0.169 177.844 177.584 0.150 0.000 1.051 31 A CA -0.488 51.552 52.037 0.005 0.000 0.716 31 A CB 1.185 20.201 19.000 0.027 0.000 1.223 31 A HN 0.737 nan 8.150 nan 0.000 0.425 32 D N 0.496 121.053 120.400 0.261 0.000 2.178 32 D HA -0.025 4.338 4.640 -0.460 0.000 0.201 32 D C 0.612 177.072 176.300 0.268 0.000 0.980 32 D CA 1.563 55.746 54.000 0.305 0.000 0.842 32 D CB 0.227 41.209 40.800 0.304 0.000 0.948 32 D HN 0.477 nan 8.370 nan 0.000 0.472 33 R N -0.240 120.361 120.500 0.167 0.000 2.621 33 R HA 0.331 4.395 4.340 -0.460 0.000 0.284 33 R C -1.419 174.850 176.300 -0.051 0.000 0.998 33 R CA -0.408 55.729 56.100 0.061 0.000 0.895 33 R CB 1.645 31.977 30.300 0.053 0.000 1.195 33 R HN -0.199 nan 8.270 nan 0.000 0.450 34 Q N 1.385 121.068 119.800 -0.195 0.000 2.320 34 Q HA 0.207 4.271 4.340 -0.460 0.000 0.268 34 Q C 0.161 176.054 176.000 -0.178 0.000 1.023 34 Q CA -0.344 55.324 55.803 -0.226 0.000 0.744 34 Q CB 2.140 30.642 28.738 -0.392 0.000 1.246 34 Q HN 0.890 nan 8.270 nan 0.000 0.462 35 T N -0.990 113.499 114.554 -0.109 0.000 2.985 35 T HA 0.014 4.088 4.350 -0.460 0.000 0.266 35 T C 0.836 175.487 174.700 -0.081 0.000 1.076 35 T CA 0.689 62.742 62.100 -0.077 0.000 1.135 35 T CB 0.135 68.975 68.868 -0.045 0.000 0.890 35 T HN 0.195 nan 8.240 nan 0.000 0.480 36 K N 1.367 121.708 120.400 -0.099 0.000 2.972 36 K HA 0.476 4.520 4.320 -0.460 0.000 0.209 36 K C 0.594 177.124 176.600 -0.116 0.000 1.128 36 K CA -0.314 55.919 56.287 -0.090 0.000 1.024 36 K CB 0.714 33.169 32.500 -0.074 0.000 0.754 36 K HN 0.397 nan 8.250 nan 0.000 0.454 37 G N 1.522 110.227 108.800 -0.159 0.000 2.562 37 G HA2 0.144 3.828 3.960 -0.460 0.000 0.233 37 G HA3 0.144 3.828 3.960 -0.460 0.000 0.233 37 G C -0.263 174.565 174.900 -0.120 0.000 1.266 37 G CA -0.280 44.705 45.100 -0.191 0.000 0.852 37 G HN 0.419 nan 8.290 nan 0.000 0.581 38 R N 0.309 120.743 120.500 -0.110 0.000 2.698 38 R HA 0.775 4.839 4.340 -0.460 0.000 0.275 38 R C -0.021 176.251 176.300 -0.046 0.000 1.001 38 R CA -0.351 55.711 56.100 -0.063 0.000 0.896 38 R CB 1.535 31.794 30.300 -0.069 0.000 1.218 38 R HN 1.971 nan 8.270 nan 0.000 0.462 39 G N 0.131 108.927 108.800 -0.008 0.000 2.612 39 G HA2 0.334 4.017 3.960 -0.460 0.000 0.686 39 G HA3 0.334 4.017 3.960 -0.460 0.000 0.686 39 G C 0.419 175.366 174.900 0.078 0.000 1.274 39 G CA -0.230 44.875 45.100 0.008 0.000 0.849 39 G HN 1.613 nan 8.290 nan 0.000 0.595 40 G N -0.778 108.068 108.800 0.077 0.000 2.634 40 G HA2 -0.155 3.528 3.960 -0.460 0.000 0.309 40 G HA3 -0.155 3.528 3.960 -0.460 0.000 0.309 40 G C 1.163 176.137 174.900 0.123 0.000 1.265 40 G CA 1.016 46.192 45.100 0.128 0.000 0.998 40 G HN 1.734 nan 8.290 nan 0.000 0.551 41 L N 2.847 124.176 121.223 0.177 0.000 2.660 41 L HA 0.488 4.551 4.340 -0.460 0.000 0.238 41 L C 1.457 178.295 176.870 -0.053 0.000 1.161 41 L CA 0.639 55.385 54.840 -0.158 0.000 0.937 41 L CB -1.232 40.301 42.059 -0.876 0.000 1.122 41 L HN 1.766 nan 8.230 nan 0.000 0.435 42 G N 0.313 109.244 108.800 0.217 0.000 2.555 42 G HA2 -0.203 3.481 3.960 -0.460 0.000 0.686 42 G HA3 -0.203 3.481 3.960 -0.460 0.000 0.686 42 G C 0.112 175.183 174.900 0.284 0.000 1.275 42 G CA -0.089 45.129 45.100 0.197 0.000 0.871 42 G HN 0.191 nan 8.290 nan 0.000 0.603 43 R N 0.215 120.794 120.500 0.131 0.000 2.093 43 R HA 0.128 4.192 4.340 -0.460 0.000 0.224 43 R C 2.445 178.777 176.300 0.052 0.000 1.101 43 R CA 1.493 57.620 56.100 0.045 0.000 0.979 43 R CB -0.332 29.969 30.300 0.001 0.000 0.877 43 R HN 0.531 nan 8.270 nan 0.000 0.441 44 K N 0.325 120.794 120.400 0.115 0.000 2.032 44 K HA -0.172 3.872 4.320 -0.460 0.000 0.209 44 K C 1.875 178.570 176.600 0.160 0.000 1.048 44 K CA 1.784 58.137 56.287 0.109 0.000 0.927 44 K CB -0.308 32.258 32.500 0.110 0.000 0.712 44 K HN 0.485 nan 8.250 nan 0.000 0.441 45 W N 0.975 122.262 121.300 -0.023 0.000 2.905 45 W HA 0.032 4.415 4.660 -0.461 0.000 0.251 45 W C 0.784 177.298 176.519 -0.010 0.000 1.305 45 W CA 0.160 57.508 57.345 0.006 0.000 1.465 45 W CB -0.623 28.855 29.460 0.028 0.000 1.122 45 W HN -0.075 nan 8.180 nan 0.000 0.659 46 L N 2.484 123.399 121.223 -0.514 0.000 2.610 46 L HA -0.051 4.013 4.340 -0.460 0.000 0.232 46 L C 2.009 178.427 176.870 -0.754 0.000 1.149 46 L CA 1.270 55.596 54.840 -0.858 0.000 0.872 46 L CB -0.423 41.258 42.059 -0.629 0.000 0.992 46 L HN 0.030 nan 8.230 nan 0.000 0.447 47 S N -2.942 112.552 115.700 -0.343 0.000 2.554 47 S HA 0.142 4.335 4.470 -0.460 0.000 0.226 47 S C 0.670 175.231 174.600 -0.064 0.000 0.980 47 S CA -0.518 57.559 58.200 -0.206 0.000 0.939 47 S CB 0.163 63.298 63.200 -0.108 0.000 0.832 47 S HN 0.281 nan 8.310 nan 0.000 0.486 48 Q N 1.508 121.297 119.800 -0.019 0.000 2.340 48 Q HA 0.249 4.313 4.340 -0.460 0.000 0.249 48 Q C -0.727 175.360 176.000 0.146 0.000 0.957 48 Q CA 0.047 55.901 55.803 0.084 0.000 0.882 48 Q CB 0.705 29.518 28.738 0.125 0.000 1.235 48 Q HN 0.435 nan 8.270 nan 0.000 0.439 49 E N -0.317 119.946 120.200 0.105 0.000 2.331 49 E HA 0.399 4.473 4.350 -0.460 0.000 0.272 49 E C 0.693 177.331 176.600 0.064 0.000 1.036 49 E CA 0.516 56.974 56.400 0.096 0.000 0.864 49 E CB 0.849 30.587 29.700 0.063 0.000 1.035 49 E HN 0.842 nan 8.360 nan 0.000 0.408 50 G N 1.379 110.202 108.800 0.037 0.000 2.259 50 G HA2 -0.184 3.500 3.960 -0.460 0.000 0.217 50 G HA3 -0.184 3.500 3.960 -0.460 0.000 0.217 50 G C 0.626 175.479 174.900 -0.077 0.000 1.001 50 G CA -0.356 44.744 45.100 0.000 0.000 0.627 50 G HN 0.847 nan 8.290 nan 0.000 0.501 51 G N -0.289 108.391 108.800 -0.200 0.000 2.507 51 G HA2 0.608 4.292 3.960 -0.460 0.000 0.271 51 G HA3 0.608 4.292 3.960 -0.460 0.000 0.271 51 G C -0.482 173.879 174.900 -0.899 0.000 1.189 51 G CA -0.229 44.511 45.100 -0.600 0.000 0.859 51 G HN 0.930 nan 8.290 nan 0.000 0.542 52 L N 1.721 122.473 121.223 -0.785 0.000 2.283 52 L HA 0.494 4.558 4.340 -0.460 0.000 0.281 52 L C -1.272 175.327 176.870 -0.452 0.000 1.033 52 L CA -1.252 53.300 54.840 -0.480 0.000 0.848 52 L CB -0.103 41.863 42.059 -0.154 0.000 1.226 52 L HN 0.454 nan 8.230 nan 0.000 0.429 53 Y N 6.305 126.593 120.300 -0.019 0.000 2.328 53 Y HA 0.644 4.917 4.550 -0.461 0.000 0.337 53 Y C -0.204 175.700 175.900 0.007 0.000 0.966 53 Y CA -0.905 57.149 58.100 -0.077 0.000 1.136 53 Y CB 0.921 39.289 38.460 -0.153 0.000 1.170 53 Y HN 0.542 nan 8.280 nan 0.000 0.470 54 F N -0.901 119.018 119.950 -0.052 0.000 2.686 54 F HA 0.904 5.156 4.527 -0.458 0.000 0.311 54 F C -1.086 174.695 175.800 -0.032 0.000 1.128 54 F CA -1.072 56.880 58.000 -0.079 0.000 0.946 54 F CB 1.647 40.580 39.000 -0.113 0.000 1.336 54 F HN 0.246 nan 8.300 nan 0.000 0.457 55 S N 0.689 116.435 115.700 0.076 0.000 2.618 55 S HA 0.865 5.059 4.470 -0.460 0.000 0.277 55 S C -1.582 173.136 174.600 0.197 0.000 1.138 55 S CA -0.752 57.402 58.200 -0.077 0.000 0.844 55 S CB 2.227 65.322 63.200 -0.174 0.000 1.127 55 S HN 0.960 nan 8.310 nan 0.000 0.474 56 F N -0.493 119.503 119.950 0.076 0.000 2.678 56 F HA 0.670 4.921 4.527 -0.459 0.000 0.308 56 F C -1.821 174.050 175.800 0.118 0.000 1.118 56 F CA -1.352 56.724 58.000 0.127 0.000 0.959 56 F CB 0.665 39.805 39.000 0.234 0.000 1.305 56 F HN 0.287 nan 8.300 nan 0.000 0.443 57 L N 3.702 125.138 121.223 0.355 0.000 2.312 57 L HA 0.550 4.614 4.340 -0.460 0.000 0.281 57 L C -0.350 176.848 176.870 0.545 0.000 1.070 57 L CA -0.446 54.610 54.840 0.360 0.000 0.805 57 L CB 1.362 43.621 42.059 0.334 0.000 1.174 57 L HN 0.718 nan 8.230 nan 0.000 0.434 58 L N 2.664 124.093 121.223 0.343 0.000 2.323 58 L HA 0.417 4.481 4.340 -0.460 0.000 0.265 58 L C 0.182 176.945 176.870 -0.178 0.000 1.012 58 L CA -0.741 54.189 54.840 0.150 0.000 0.820 58 L CB 2.278 44.414 42.059 0.129 0.000 1.334 58 L HN 0.565 nan 8.230 nan 0.000 0.427 59 N N 1.381 119.808 118.700 -0.456 0.000 2.411 59 N HA 0.139 4.603 4.740 -0.460 0.000 0.259 59 N C -1.887 173.597 175.510 -0.044 0.000 1.103 59 N CA -1.265 51.488 53.050 -0.494 0.000 0.954 59 N CB 1.341 39.513 38.487 -0.525 0.000 1.085 59 N HN 0.290 nan 8.380 nan 0.000 0.485 60 P HA -0.173 nan 4.420 nan 0.000 0.216 60 P C 0.208 177.526 177.300 0.029 0.000 1.150 60 P CA 1.395 64.528 63.100 0.056 0.000 0.837 60 P CB 0.216 31.951 31.700 0.059 0.000 0.786 61 K N -0.676 119.721 120.400 -0.004 0.000 2.574 61 K HA -0.105 3.939 4.320 -0.460 0.000 0.193 61 K C 1.620 178.172 176.600 -0.081 0.000 1.035 61 K CA 0.760 57.030 56.287 -0.027 0.000 0.982 61 K CB -0.053 32.435 32.500 -0.020 0.000 0.795 61 K HN 0.262 nan 8.250 nan 0.000 0.491 62 E N -0.714 119.416 120.200 -0.117 0.000 2.571 62 E HA 0.132 4.206 4.350 -0.460 0.000 0.222 62 E C -0.811 175.486 176.600 -0.504 0.000 0.904 62 E CA -0.174 56.042 56.400 -0.307 0.000 1.157 62 E CB 0.647 30.123 29.700 -0.374 0.000 1.158 62 E HN 0.017 nan 8.360 nan 0.000 0.540 63 F N 1.166 121.101 119.950 -0.025 0.000 2.496 63 F HA 0.345 4.595 4.527 -0.461 0.000 0.341 63 F C 0.114 175.939 175.800 0.041 0.000 1.134 63 F CA -0.722 57.292 58.000 0.023 0.000 0.968 63 F CB 1.599 40.649 39.000 0.083 0.000 1.205 63 F HN -0.130 nan 8.300 nan 0.000 0.436 64 E N 0.786 121.113 120.200 0.211 0.000 2.168 64 E HA 0.156 4.230 4.350 -0.460 0.000 0.254 64 E C 0.549 177.266 176.600 0.195 0.000 1.228 64 E CA 0.485 56.981 56.400 0.161 0.000 0.956 64 E CB -0.631 29.147 29.700 0.129 0.000 1.031 64 E HN 0.852 nan 8.360 nan 0.000 0.441 65 N N 1.329 120.106 118.700 0.129 0.000 2.535 65 N HA 0.351 4.815 4.740 -0.460 0.000 0.203 65 N C 1.625 177.153 175.510 0.030 0.000 1.301 65 N CA 0.902 53.997 53.050 0.076 0.000 0.859 65 N CB -0.889 37.625 38.487 0.045 0.000 1.055 65 N HN 0.977 nan 8.380 nan 0.000 0.457 66 L N -1.471 119.777 121.223 0.042 0.000 2.008 66 L HA 0.595 4.658 4.340 -0.460 0.000 0.236 66 L C 2.884 179.729 176.870 -0.042 0.000 1.082 66 L CA 2.166 57.010 54.840 0.007 0.000 1.932 66 L CB -1.235 40.832 42.059 0.015 0.000 1.627 66 L HN 0.850 nan 8.230 nan 0.000 0.843 67 L N -2.439 118.739 121.223 -0.074 0.000 2.672 67 L HA 0.213 4.277 4.340 -0.460 0.000 0.236 67 L C 2.148 178.891 176.870 -0.211 0.000 1.092 67 L CA 1.224 55.979 54.840 -0.141 0.000 0.887 67 L CB -1.031 40.993 42.059 -0.058 0.000 1.168 67 L HN 0.770 nan 8.230 nan 0.000 0.502 68 Q N -0.347 119.304 119.800 -0.248 0.000 2.046 68 Q HA -0.142 3.921 4.340 -0.460 0.000 0.200 68 Q C 2.234 178.065 176.000 -0.282 0.000 0.975 68 Q CA 1.521 57.087 55.803 -0.396 0.000 0.836 68 Q CB -0.135 28.385 28.738 -0.364 0.000 0.896 68 Q HN 0.610 nan 8.270 nan 0.000 0.428 69 L N 1.517 122.649 121.223 -0.151 0.000 1.990 69 L HA -0.136 3.928 4.340 -0.460 0.000 0.213 69 L C -0.940 175.801 176.870 -0.216 0.000 1.072 69 L CA 2.161 56.904 54.840 -0.162 0.000 0.755 69 L CB -1.269 40.794 42.059 0.007 0.000 0.889 69 L HN 0.065 nan 8.230 nan 0.000 0.432 70 P HA -0.149 nan 4.420 nan 0.000 0.216 70 P C 2.176 179.367 177.300 -0.182 0.000 1.150 70 P CA 1.465 64.453 63.100 -0.187 0.000 0.837 70 P CB -0.034 31.541 31.700 -0.207 0.000 0.786 71 L N -1.311 119.810 121.223 -0.170 0.000 2.056 71 L HA -0.134 3.930 4.340 -0.460 0.000 0.207 71 L C 2.362 179.155 176.870 -0.128 0.000 1.078 71 L CA 1.280 56.069 54.840 -0.086 0.000 0.749 71 L CB -1.031 41.070 42.059 0.069 0.000 0.901 71 L HN -0.143 nan 8.230 nan 0.000 0.433 72 V N 0.057 119.810 119.914 -0.267 0.000 2.343 72 V HA -0.281 3.563 4.120 -0.460 0.000 0.247 72 V C 2.376 178.257 176.094 -0.355 0.000 1.051 72 V CA 1.563 63.564 62.300 -0.498 0.000 1.036 72 V CB -0.389 30.899 31.823 -0.892 0.000 0.654 72 V HN 0.339 nan 8.190 nan 0.000 0.451 73 L N 0.381 121.442 121.223 -0.268 0.000 2.046 73 L HA -0.081 3.983 4.340 -0.460 0.000 0.208 73 L C 2.679 179.471 176.870 -0.130 0.000 1.077 73 L CA 1.808 56.541 54.840 -0.177 0.000 0.747 73 L CB -1.205 40.778 42.059 -0.128 0.000 0.896 73 L HN 0.470 nan 8.230 nan 0.000 0.432 74 G N -0.009 108.719 108.800 -0.119 0.000 2.418 74 G HA2 -0.235 3.449 3.960 -0.460 0.000 0.217 74 G HA3 -0.235 3.449 3.960 -0.460 0.000 0.217 74 G C 1.584 176.445 174.900 -0.066 0.000 1.158 74 G CA 0.311 45.365 45.100 -0.077 0.000 0.771 74 G HN 0.217 nan 8.290 nan 0.000 0.545 75 L N 1.095 122.269 121.223 -0.081 0.000 2.083 75 L HA -0.063 4.001 4.340 -0.460 0.000 0.209 75 L C 2.642 179.473 176.870 -0.065 0.000 1.083 75 L CA 2.220 57.027 54.840 -0.055 0.000 0.752 75 L CB -0.769 41.252 42.059 -0.064 0.000 0.899 75 L HN 0.225 nan 8.230 nan 0.000 0.433 76 S N -0.459 115.175 115.700 -0.109 0.000 2.368 76 S HA -0.130 4.064 4.470 -0.460 0.000 0.224 76 S C 2.027 176.571 174.600 -0.094 0.000 1.029 76 S CA 1.244 59.381 58.200 -0.104 0.000 0.988 76 S CB -0.273 62.838 63.200 -0.148 0.000 0.838 76 S HN 0.353 nan 8.310 nan 0.000 0.462 77 V N 2.563 122.422 119.914 -0.092 0.000 2.343 77 V HA -0.183 3.661 4.120 -0.460 0.000 0.247 77 V C 2.753 178.744 176.094 -0.171 0.000 1.051 77 V CA 2.003 64.241 62.300 -0.104 0.000 1.036 77 V CB -1.081 30.692 31.823 -0.082 0.000 0.654 77 V HN 0.702 nan 8.190 nan 0.000 0.451 78 S N -0.191 115.423 115.700 -0.144 0.000 2.368 78 S HA -0.232 3.961 4.470 -0.460 0.000 0.224 78 S C 1.829 176.359 174.600 -0.115 0.000 1.029 78 S CA 1.570 59.666 58.200 -0.173 0.000 0.988 78 S CB -0.517 62.674 63.200 -0.014 0.000 0.838 78 S HN 0.689 nan 8.310 nan 0.000 0.462 79 E N 1.746 121.912 120.200 -0.057 0.000 2.085 79 E HA -0.098 3.976 4.350 -0.460 0.000 0.194 79 E C 2.440 179.008 176.600 -0.053 0.000 0.994 79 E CA 1.145 57.531 56.400 -0.024 0.000 0.801 79 E CB -0.445 29.248 29.700 -0.011 0.000 0.743 79 E HN 0.729 nan 8.360 nan 0.000 0.453 80 A N 1.092 123.855 122.820 -0.096 0.000 1.873 80 A HA -0.148 3.896 4.320 -0.460 0.000 0.215 80 A C 2.193 179.685 177.584 -0.152 0.000 1.186 80 A CA 1.020 52.992 52.037 -0.109 0.000 0.616 80 A CB -0.623 18.307 19.000 -0.117 0.000 0.823 80 A HN 0.126 nan 8.150 nan 0.000 0.442 81 L N -0.711 120.359 121.223 -0.257 0.000 2.083 81 L HA -0.205 3.859 4.340 -0.460 0.000 0.209 81 L C 2.574 179.357 176.870 -0.146 0.000 1.083 81 L CA 1.618 56.234 54.840 -0.374 0.000 0.752 81 L CB -0.692 40.865 42.059 -0.837 0.000 0.899 81 L HN 0.480 nan 8.230 nan 0.000 0.433 82 E N 0.040 120.237 120.200 -0.005 0.000 2.077 82 E HA -0.271 3.803 4.350 -0.460 0.000 0.193 82 E C 2.078 178.716 176.600 0.063 0.000 0.989 82 E CA 1.204 57.703 56.400 0.165 0.000 0.800 82 E CB -0.057 29.754 29.700 0.185 0.000 0.746 82 E HN 0.460 nan 8.360 nan 0.000 0.452 83 E N 0.825 121.032 120.200 0.013 0.000 2.118 83 E HA -0.208 3.865 4.350 -0.460 0.000 0.195 83 E C 2.001 178.604 176.600 0.006 0.000 0.992 83 E CA 0.959 57.366 56.400 0.010 0.000 0.804 83 E CB 0.032 29.730 29.700 -0.004 0.000 0.741 83 E HN 0.235 nan 8.360 nan 0.000 0.458 84 I N 0.463 121.005 120.570 -0.047 0.000 2.188 84 I HA -0.193 3.701 4.170 -0.460 0.000 0.237 84 I C 2.793 178.866 176.117 -0.073 0.000 1.073 84 I CA 1.613 62.872 61.300 -0.068 0.000 1.359 84 I CB -0.443 37.437 38.000 -0.199 0.000 1.083 84 I HN 0.255 nan 8.210 nan 0.000 0.412 85 T N -2.434 111.990 114.554 -0.217 0.000 3.043 85 T HA -0.007 4.066 4.350 -0.460 0.000 0.263 85 T C 0.753 175.499 174.700 0.076 0.000 1.094 85 T CA 0.405 62.413 62.100 -0.153 0.000 1.127 85 T CB -0.184 68.528 68.868 -0.260 0.000 0.905 85 T HN 0.465 nan 8.240 nan 0.000 0.490 86 E N 0.830 121.072 120.200 0.070 0.000 2.868 86 E HA -0.125 3.949 4.350 -0.460 0.000 0.278 86 E C -0.619 176.020 176.600 0.065 0.000 1.009 86 E CA 0.244 56.691 56.400 0.079 0.000 0.856 86 E CB -1.626 28.125 29.700 0.085 0.000 1.428 86 E HN 0.535 nan 8.360 nan 0.000 0.423 87 I N 0.405 121.012 120.570 0.063 0.000 2.493 87 I HA 0.350 4.244 4.170 -0.460 0.000 0.298 87 I C -2.208 173.867 176.117 -0.069 0.000 0.998 87 I CA -2.538 58.731 61.300 -0.051 0.000 1.137 87 I CB 1.003 38.846 38.000 -0.261 0.000 1.310 87 I HN -0.257 nan 8.210 nan 0.000 0.445 88 P HA 0.332 nan 4.420 nan 0.000 0.276 88 P C -1.089 176.118 177.300 -0.155 0.000 1.235 88 P CA 0.158 63.248 63.100 -0.017 0.000 0.772 88 P CB 0.318 32.015 31.700 -0.005 0.000 0.871 89 F N 0.368 120.396 119.950 0.130 0.000 2.546 89 F HA 0.477 4.727 4.527 -0.461 0.000 0.320 89 F C 0.718 176.565 175.800 0.078 0.000 1.076 89 F CA -0.330 57.757 58.000 0.146 0.000 0.928 89 F CB 1.790 40.859 39.000 0.114 0.000 1.189 89 F HN 0.110 nan 8.300 nan 0.000 0.465 90 S N 1.971 117.823 115.700 0.254 0.000 2.621 90 S HA 0.706 4.900 4.470 -0.460 0.000 0.302 90 S C -0.833 173.854 174.600 0.145 0.000 1.093 90 S CA -0.766 57.509 58.200 0.125 0.000 1.017 90 S CB 1.350 64.556 63.200 0.010 0.000 1.077 90 S HN 0.369 nan 8.310 nan 0.000 0.517 91 L N 2.093 123.360 121.223 0.073 0.000 2.282 91 L HA 0.513 4.577 4.340 -0.460 0.000 0.288 91 L C 0.114 176.985 176.870 0.003 0.000 1.033 91 L CA -0.466 54.417 54.840 0.072 0.000 0.807 91 L CB 1.126 43.227 42.059 0.070 0.000 1.209 91 L HN 0.432 nan 8.230 nan 0.000 0.423 92 K N 3.210 123.610 120.400 0.000 0.000 2.281 92 K HA 0.138 4.181 4.320 -0.460 0.000 0.272 92 K C -0.758 175.889 176.600 0.078 0.000 1.048 92 K CA -0.727 55.502 56.287 -0.096 0.000 0.898 92 K CB 0.859 33.127 32.500 -0.387 0.000 1.128 92 K HN 0.463 nan 8.250 nan 0.000 0.460 93 W N 7.339 128.616 121.300 -0.039 0.000 2.391 93 W HA -0.032 4.333 4.660 -0.491 0.000 0.339 93 W C -1.905 174.631 176.519 0.028 0.000 1.252 93 W CA -0.769 56.579 57.345 0.006 0.000 1.304 93 W CB 0.814 30.280 29.460 0.011 0.000 1.179 93 W HN 0.528 nan 8.180 nan 0.000 0.567 94 P HA 0.086 nan 4.420 nan 0.000 0.282 94 P C -0.186 176.844 177.300 -0.451 0.000 1.373 94 P CA 0.513 62.963 63.100 -1.084 0.000 1.001 94 P CB 0.600 31.272 31.700 -1.714 0.000 1.489 95 N N -2.458 116.109 118.700 -0.221 0.000 2.182 95 N HA 0.021 4.485 4.740 -0.460 0.000 0.262 95 N C -0.152 175.345 175.510 -0.022 0.000 1.063 95 N CA 0.245 53.218 53.050 -0.129 0.000 0.787 95 N CB -0.597 37.803 38.487 -0.145 0.000 1.699 95 N HN -0.216 nan 8.380 nan 0.000 0.616 96 D N 1.687 122.122 120.400 0.057 0.000 2.449 96 D HA 0.163 4.527 4.640 -0.460 0.000 0.236 96 D C -0.194 176.238 176.300 0.221 0.000 1.149 96 D CA 0.146 54.249 54.000 0.172 0.000 0.878 96 D CB 1.794 42.820 40.800 0.377 0.000 1.198 96 D HN -0.057 nan 8.370 nan 0.000 0.446 97 V N 2.852 122.873 119.914 0.178 0.000 2.398 97 V HA 0.213 4.057 4.120 -0.460 0.000 0.286 97 V C -0.637 175.613 176.094 0.259 0.000 1.026 97 V CA -0.518 61.894 62.300 0.188 0.000 0.868 97 V CB 0.483 32.328 31.823 0.036 0.000 0.982 97 V HN 0.363 nan 8.190 nan 0.000 0.443 98 Y N 3.765 124.155 120.300 0.151 0.000 2.509 98 Y HA 0.558 4.832 4.550 -0.460 0.000 0.341 98 Y C -0.442 175.648 175.900 0.317 0.000 1.038 98 Y CA -1.238 56.969 58.100 0.179 0.000 1.089 98 Y CB 2.036 40.520 38.460 0.040 0.000 1.241 98 Y HN 0.601 nan 8.280 nan 0.000 0.468 99 F N 4.431 124.522 119.950 0.236 0.000 2.311 99 F HA 0.379 4.629 4.527 -0.461 0.000 0.371 99 F C 0.182 176.024 175.800 0.070 0.000 1.083 99 F CA -0.533 57.513 58.000 0.076 0.000 1.113 99 F CB -0.258 38.727 39.000 -0.025 0.000 1.349 99 F HN 0.837 nan 8.300 nan 0.000 0.470 100 Q N 1.988 121.560 119.800 -0.381 0.000 1.622 100 Q HA -0.305 3.759 4.340 -0.460 0.000 0.329 100 Q C 1.181 177.185 176.000 0.006 0.000 0.810 100 Q CA 1.717 57.344 55.803 -0.293 0.000 0.907 100 Q CB -0.940 27.521 28.738 -0.461 0.000 3.016 100 Q HN 0.748 nan 8.270 nan 0.000 0.630 101 E N 1.826 122.067 120.200 0.069 0.000 2.447 101 E HA 0.106 4.179 4.350 -0.460 0.000 0.195 101 E C -0.127 176.680 176.600 0.345 0.000 1.028 101 E CA 0.748 57.272 56.400 0.206 0.000 0.876 101 E CB 0.332 30.117 29.700 0.141 0.000 0.885 101 E HN 0.303 nan 8.360 nan 0.000 0.500 102 K N 1.341 121.892 120.400 0.252 0.000 2.203 102 K HA 0.356 4.400 4.320 -0.460 0.000 0.251 102 K C -0.359 176.078 176.600 -0.271 0.000 0.944 102 K CA -0.794 55.542 56.287 0.083 0.000 0.829 102 K CB 2.441 34.987 32.500 0.077 0.000 1.125 102 K HN -0.138 nan 8.250 nan 0.000 0.430 103 K N 1.183 121.159 120.400 -0.707 0.000 2.218 103 K HA 0.151 4.195 4.320 -0.460 0.000 0.276 103 K C 0.181 176.620 176.600 -0.268 0.000 1.022 103 K CA -0.241 55.450 56.287 -0.994 0.000 0.946 103 K CB 0.937 32.898 32.500 -0.898 0.000 1.000 103 K HN 0.364 nan 8.250 nan 0.000 0.468 104 V N 1.053 120.897 119.914 -0.117 0.000 3.359 104 V HA 0.119 3.963 4.120 -0.460 0.000 0.245 104 V C 0.218 176.343 176.094 0.051 0.000 1.247 104 V CA 0.133 62.465 62.300 0.053 0.000 1.145 104 V CB 0.981 32.889 31.823 0.141 0.000 0.906 104 V HN 0.783 nan 8.190 nan 0.000 0.464 105 S N -0.944 114.764 115.700 0.014 0.000 2.579 105 S HA 0.783 4.977 4.470 -0.460 0.000 0.272 105 S C -0.785 173.836 174.600 0.036 0.000 1.141 105 S CA 0.126 58.339 58.200 0.022 0.000 0.843 105 S CB 1.961 65.137 63.200 -0.040 0.000 1.122 105 S HN 0.525 nan 8.310 nan 0.000 0.468 106 G N 0.978 109.796 108.800 0.030 0.000 2.682 106 G HA2 0.602 4.286 3.960 -0.460 0.000 0.300 106 G HA3 0.602 4.286 3.960 -0.460 0.000 0.300 106 G C -1.788 173.083 174.900 -0.049 0.000 1.391 106 G CA -0.409 44.703 45.100 0.021 0.000 0.990 106 G HN 0.791 nan 8.290 nan 0.000 0.501 107 V N 2.238 122.110 119.914 -0.071 0.000 2.370 107 V HA 0.578 4.422 4.120 -0.460 0.000 0.283 107 V C -0.434 175.579 176.094 -0.136 0.000 1.023 107 V CA -0.723 61.500 62.300 -0.127 0.000 0.857 107 V CB 1.243 32.988 31.823 -0.130 0.000 0.985 107 V HN 0.700 nan 8.190 nan 0.000 0.443 108 L N 6.776 127.895 121.223 -0.172 0.000 2.346 108 L HA 0.832 4.895 4.340 -0.460 0.000 0.276 108 L C -0.296 176.457 176.870 -0.195 0.000 1.006 108 L CA -0.321 54.423 54.840 -0.160 0.000 0.817 108 L CB 1.762 43.733 42.059 -0.146 0.000 1.272 108 L HN 0.799 nan 8.230 nan 0.000 0.421 109 R N 2.911 123.315 120.500 -0.161 0.000 2.514 109 R HA 0.734 4.798 4.340 -0.460 0.000 0.296 109 R C -1.262 174.968 176.300 -0.117 0.000 1.012 109 R CA -0.740 55.264 56.100 -0.159 0.000 0.897 109 R CB 1.631 31.843 30.300 -0.147 0.000 1.184 109 R HN 0.584 nan 8.270 nan 0.000 0.440 110 E N 2.773 122.906 120.200 -0.112 0.000 2.320 110 E HA 0.546 4.619 4.350 -0.460 0.000 0.264 110 E C -0.980 175.586 176.600 -0.056 0.000 0.923 110 E CA -1.234 55.118 56.400 -0.080 0.000 0.796 110 E CB 2.129 31.778 29.700 -0.085 0.000 1.262 110 E HN 0.282 nan 8.360 nan 0.000 0.428 111 L N 0.903 122.105 121.223 -0.036 0.000 2.381 111 L HA 0.564 4.628 4.340 -0.460 0.000 0.268 111 L C -0.856 176.007 176.870 -0.012 0.000 0.997 111 L CA -0.506 54.325 54.840 -0.015 0.000 0.818 111 L CB 2.058 44.115 42.059 -0.004 0.000 1.310 111 L HN 0.610 nan 8.230 nan 0.000 0.416 112 S N 1.043 116.744 115.700 0.000 0.000 2.592 112 S HA 0.664 4.858 4.470 -0.460 0.000 0.275 112 S C -0.316 174.294 174.600 0.017 0.000 1.169 112 S CA -0.978 57.223 58.200 0.001 0.000 0.958 112 S CB 2.134 65.328 63.200 -0.011 0.000 1.095 112 S HN 0.573 nan 8.310 nan 0.000 0.471 113 K N 1.723 122.133 120.400 0.017 0.000 1.692 113 K HA -0.238 3.806 4.320 -0.460 0.000 0.132 113 K C -0.198 176.425 176.600 0.038 0.000 1.028 113 K CA 2.436 58.739 56.287 0.026 0.000 0.304 113 K CB -1.766 30.751 32.500 0.028 0.000 0.686 113 K HN 1.029 nan 8.250 nan 0.000 0.815 114 D N 1.886 122.319 120.400 0.055 0.000 3.035 114 D HA 0.327 4.691 4.640 -0.460 0.000 0.290 114 D C -0.451 175.921 176.300 0.120 0.000 1.360 114 D CA -0.225 53.823 54.000 0.080 0.000 0.862 114 D CB 0.174 41.026 40.800 0.087 0.000 1.078 114 D HN 0.178 nan 8.370 nan 0.000 0.487 115 K N 0.308 120.765 120.400 0.095 0.000 2.371 115 K HA 0.521 4.565 4.320 -0.460 0.000 0.251 115 K C -1.420 175.228 176.600 0.080 0.000 0.934 115 K CA -1.221 55.136 56.287 0.117 0.000 0.798 115 K CB 2.464 35.008 32.500 0.073 0.000 1.204 115 K HN -0.006 nan 8.250 nan 0.000 0.427 116 L N 4.814 126.095 121.223 0.097 0.000 2.384 116 L HA 0.355 4.419 4.340 -0.460 0.000 0.261 116 L C -1.200 175.656 176.870 -0.024 0.000 1.024 116 L CA -0.552 54.307 54.840 0.032 0.000 0.899 116 L CB 0.686 42.774 42.059 0.048 0.000 1.243 116 L HN 0.509 nan 8.230 nan 0.000 0.449 117 I N 5.196 125.722 120.570 -0.073 0.000 2.363 117 I HA 0.199 4.092 4.170 -0.460 0.000 0.292 117 I C 0.070 176.028 176.117 -0.265 0.000 1.075 117 I CA -0.277 60.933 61.300 -0.150 0.000 1.333 117 I CB 0.815 38.737 38.000 -0.131 0.000 1.415 117 I HN 0.123 nan 8.210 nan 0.000 0.502 118 V N 6.248 125.879 119.914 -0.471 0.000 2.350 118 V HA 0.594 4.438 4.120 -0.460 0.000 0.276 118 V C 0.778 176.472 176.094 -0.666 0.000 1.028 118 V CA -0.458 61.457 62.300 -0.642 0.000 0.860 118 V CB 1.365 32.578 31.823 -1.016 0.000 0.990 118 V HN 0.919 nan 8.190 nan 0.000 0.453 119 G N 5.308 113.836 108.800 -0.453 0.000 2.416 119 G HA2 0.760 4.444 3.960 -0.460 0.000 0.324 119 G HA3 0.760 4.444 3.960 -0.460 0.000 0.324 119 G C -0.955 173.684 174.900 -0.436 0.000 1.194 119 G CA -0.456 44.390 45.100 -0.424 0.000 0.922 119 G HN 0.601 nan 8.290 nan 0.000 0.467 120 I N 1.606 121.796 120.570 -0.635 0.000 2.499 120 I HA 0.496 4.390 4.170 -0.460 0.000 0.288 120 I C 0.348 176.194 176.117 -0.452 0.000 1.048 120 I CA -0.848 60.109 61.300 -0.571 0.000 1.062 120 I CB 2.568 40.143 38.000 -0.709 0.000 1.238 120 I HN 0.576 nan 8.210 nan 0.000 0.426 121 G N 7.131 115.819 108.800 -0.185 0.000 2.470 121 G HA2 0.782 4.466 3.960 -0.460 0.000 0.320 121 G HA3 0.782 4.466 3.960 -0.460 0.000 0.320 121 G C -0.931 173.929 174.900 -0.066 0.000 1.245 121 G CA -0.382 44.674 45.100 -0.072 0.000 0.935 121 G HN 0.459 nan 8.290 nan 0.000 0.476 122 I N 1.817 122.318 120.570 -0.115 0.000 2.465 122 I HA 0.220 4.114 4.170 -0.460 0.000 0.291 122 I C -0.858 175.189 176.117 -0.116 0.000 1.014 122 I CA -1.192 60.058 61.300 -0.083 0.000 1.093 122 I CB 2.286 40.250 38.000 -0.060 0.000 1.267 122 I HN 0.260 nan 8.210 nan 0.000 0.431 123 N N 5.454 124.148 118.700 -0.009 0.000 2.448 123 N HA 0.171 4.635 4.740 -0.460 0.000 0.250 123 N C 0.547 176.082 175.510 0.041 0.000 1.136 123 N CA -0.082 53.000 53.050 0.053 0.000 0.953 123 N CB 1.597 40.208 38.487 0.206 0.000 1.251 123 N HN 0.378 nan 8.380 nan 0.000 0.502 124 V N 1.724 121.650 119.914 0.020 0.000 2.735 124 V HA 0.120 3.964 4.120 -0.460 0.000 0.234 124 V C 0.958 177.160 176.094 0.181 0.000 1.121 124 V CA 0.677 63.022 62.300 0.076 0.000 1.160 124 V CB 0.094 31.942 31.823 0.042 0.000 0.908 124 V HN 0.506 nan 8.190 nan 0.000 0.495 125 N N -0.623 118.143 118.700 0.110 0.000 2.160 125 N HA 0.166 4.630 4.740 -0.460 0.000 0.226 125 N C 0.060 175.574 175.510 0.008 0.000 1.256 125 N CA -0.133 52.962 53.050 0.075 0.000 0.890 125 N CB 0.447 38.951 38.487 0.029 0.000 1.116 125 N HN 0.430 nan 8.380 nan 0.000 0.517 126 Q N 0.908 120.751 119.800 0.072 0.000 2.239 126 Q HA 0.073 4.137 4.340 -0.460 0.000 0.286 126 Q C 1.197 177.250 176.000 0.088 0.000 1.102 126 Q CA 0.491 56.346 55.803 0.087 0.000 0.936 126 Q CB 0.833 29.668 28.738 0.162 0.000 1.127 126 Q HN 0.018 nan 8.270 nan 0.000 0.380 127 R N 2.082 122.591 120.500 0.015 0.000 2.128 127 R HA 0.014 4.078 4.340 -0.460 0.000 0.211 127 R C 0.074 176.432 176.300 0.097 0.000 1.067 127 R CA 0.445 56.549 56.100 0.007 0.000 1.010 127 R CB 0.308 30.539 30.300 -0.115 0.000 0.922 127 R HN 0.502 nan 8.270 nan 0.000 0.457 128 E N 1.647 121.897 120.200 0.085 0.000 2.206 128 E HA 0.235 4.309 4.350 -0.460 0.000 0.244 128 E C -0.611 176.058 176.600 0.116 0.000 1.055 128 E CA -0.164 56.291 56.400 0.092 0.000 0.970 128 E CB -0.107 29.635 29.700 0.069 0.000 1.256 128 E HN 0.075 nan 8.360 nan 0.000 0.456 129 I N 4.458 125.105 120.570 0.129 0.000 2.618 129 I HA 0.108 4.002 4.170 -0.460 0.000 0.284 129 I C -1.766 174.410 176.117 0.098 0.000 1.146 129 I CA -1.816 59.565 61.300 0.135 0.000 1.425 129 I CB 0.361 38.434 38.000 0.123 0.000 1.383 129 I HN 0.311 nan 8.210 nan 0.000 0.562 130 P HA -0.017 nan 4.420 nan 0.000 0.266 130 P C 0.393 177.710 177.300 0.028 0.000 1.195 130 P CA 0.017 63.155 63.100 0.063 0.000 0.768 130 P CB 0.703 32.444 31.700 0.068 0.000 0.838 131 E N 2.896 123.111 120.200 0.025 0.000 2.153 131 E HA -0.229 3.845 4.350 -0.460 0.000 0.194 131 E C 1.445 178.043 176.600 -0.004 0.000 0.988 131 E CA 1.393 57.801 56.400 0.014 0.000 0.811 131 E CB -0.209 29.502 29.700 0.017 0.000 0.746 131 E HN 0.445 nan 8.360 nan 0.000 0.466 132 E N 0.358 120.550 120.200 -0.013 0.000 2.347 132 E HA -0.134 3.940 4.350 -0.460 0.000 0.196 132 E C 1.684 178.247 176.600 -0.062 0.000 1.008 132 E CA 1.074 57.457 56.400 -0.030 0.000 0.852 132 E CB -0.244 29.440 29.700 -0.027 0.000 0.783 132 E HN 0.644 nan 8.360 nan 0.000 0.505 133 I N -2.911 117.607 120.570 -0.088 0.000 4.050 133 I HA 0.286 4.180 4.170 -0.460 0.000 0.327 133 I C 1.343 177.397 176.117 -0.105 0.000 1.473 133 I CA -0.617 60.593 61.300 -0.149 0.000 1.124 133 I CB 0.422 38.230 38.000 -0.320 0.000 1.129 133 I HN -0.282 nan 8.210 nan 0.000 0.428 134 K N 1.853 122.226 120.400 -0.044 0.000 2.211 134 K HA -0.139 3.904 4.320 -0.460 0.000 0.204 134 K C 1.079 177.677 176.600 -0.003 0.000 1.047 134 K CA 1.462 57.744 56.287 -0.008 0.000 0.935 134 K CB -0.070 32.438 32.500 0.013 0.000 0.728 134 K HN 0.498 nan 8.250 nan 0.000 0.452 135 D N -0.116 120.277 120.400 -0.011 0.000 2.183 135 D HA -0.042 4.322 4.640 -0.460 0.000 0.205 135 D C 1.738 178.048 176.300 0.016 0.000 0.962 135 D CA 0.757 54.763 54.000 0.009 0.000 0.849 135 D CB 0.197 41.002 40.800 0.008 0.000 0.978 135 D HN 0.206 nan 8.370 nan 0.000 0.488 136 R N -0.023 120.463 120.500 -0.023 0.000 2.290 136 R HA 0.366 4.430 4.340 -0.460 0.000 0.197 136 R C 0.459 176.705 176.300 -0.090 0.000 0.913 136 R CA 0.021 56.112 56.100 -0.015 0.000 1.040 136 R CB 1.096 31.374 30.300 -0.038 0.000 0.992 136 R HN -0.056 nan 8.270 nan 0.000 0.500 137 A N 0.297 123.047 122.820 -0.118 0.000 2.454 137 A HA 0.637 4.681 4.320 -0.460 0.000 0.302 137 A C -0.698 176.874 177.584 -0.020 0.000 1.079 137 A CA -0.443 51.507 52.037 -0.145 0.000 0.731 137 A CB 2.156 20.959 19.000 -0.329 0.000 1.299 137 A HN -0.023 nan 8.150 nan 0.000 0.413 138 T N -0.467 114.110 114.554 0.039 0.000 2.778 138 T HA 0.828 4.902 4.350 -0.460 0.000 0.293 138 T C -0.480 174.307 174.700 0.145 0.000 1.144 138 T CA 0.361 62.524 62.100 0.105 0.000 1.010 138 T CB 1.680 70.628 68.868 0.134 0.000 1.325 138 T HN 1.627 nan 8.240 nan 0.000 0.515 139 T N 0.289 114.931 114.554 0.148 0.000 2.906 139 T HA 0.538 4.611 4.350 -0.460 0.000 0.295 139 T C 1.486 176.265 174.700 0.131 0.000 1.075 139 T CA -0.919 61.281 62.100 0.168 0.000 1.005 139 T CB 1.072 70.076 68.868 0.227 0.000 1.136 139 T HN 0.468 nan 8.240 nan 0.000 0.498 140 L N 0.091 121.392 121.223 0.130 0.000 2.043 140 L HA -0.082 3.982 4.340 -0.460 0.000 0.212 140 L C 2.385 179.420 176.870 0.275 0.000 1.075 140 L CA 1.796 56.700 54.840 0.107 0.000 0.752 140 L CB -0.609 41.426 42.059 -0.040 0.000 0.891 140 L HN 0.816 nan 8.230 nan 0.000 0.432 141 Y N 0.759 121.192 120.300 0.222 0.000 2.145 141 Y HA -0.314 3.959 4.550 -0.461 0.000 0.286 141 Y C 2.691 178.663 175.900 0.119 0.000 1.145 141 Y CA 2.073 60.293 58.100 0.201 0.000 1.148 141 Y CB -0.103 38.443 38.460 0.144 0.000 0.981 141 Y HN 0.185 nan 8.280 nan 0.000 0.507 142 E N 0.366 120.550 120.200 -0.025 0.000 2.085 142 E HA -0.230 3.844 4.350 -0.460 0.000 0.194 142 E C 2.070 178.583 176.600 -0.145 0.000 0.994 142 E CA 1.875 58.193 56.400 -0.135 0.000 0.801 142 E CB -0.301 29.424 29.700 0.041 0.000 0.743 142 E HN 0.671 nan 8.360 nan 0.000 0.453 143 I N 0.697 121.196 120.570 -0.118 0.000 2.133 143 I HA -0.243 3.651 4.170 -0.460 0.000 0.238 143 I C 2.815 178.833 176.117 -0.165 0.000 1.074 143 I CA 1.799 62.954 61.300 -0.242 0.000 1.342 143 I CB -0.493 37.192 38.000 -0.526 0.000 1.053 143 I HN 0.283 nan 8.210 nan 0.000 0.404 144 T N -2.162 112.366 114.554 -0.044 0.000 3.035 144 T HA 0.208 4.282 4.350 -0.460 0.000 0.259 144 T C 1.577 176.266 174.700 -0.019 0.000 1.078 144 T CA 0.604 62.743 62.100 0.066 0.000 1.132 144 T CB 0.329 69.439 68.868 0.403 0.000 0.900 144 T HN 0.572 nan 8.240 nan 0.000 0.480 145 G N 1.908 110.614 108.800 -0.157 0.000 2.132 145 G HA2 -0.192 3.492 3.960 -0.460 0.000 0.228 145 G HA3 -0.192 3.492 3.960 -0.460 0.000 0.228 145 G C -0.158 174.630 174.900 -0.187 0.000 1.000 145 G CA 0.304 45.241 45.100 -0.272 0.000 0.693 145 G HN 1.044 nan 8.290 nan 0.000 0.515 146 K N -0.907 119.445 120.400 -0.081 0.000 2.597 146 K HA 0.617 4.661 4.320 -0.460 0.000 0.282 146 K C -1.478 175.147 176.600 0.042 0.000 0.975 146 K CA -1.101 55.182 56.287 -0.007 0.000 0.867 146 K CB 1.120 33.475 32.500 -0.242 0.000 1.465 146 K HN -0.098 nan 8.250 nan 0.000 0.417 147 D N 0.350 120.746 120.400 -0.006 0.000 2.377 147 D HA 0.413 4.777 4.640 -0.460 0.000 0.245 147 D C -1.091 175.005 176.300 -0.339 0.000 1.196 147 D CA 0.401 54.389 54.000 -0.021 0.000 0.962 147 D CB 0.416 41.191 40.800 -0.042 0.000 1.127 147 D HN 0.355 nan 8.370 nan 0.000 0.471 148 W N -0.371 120.962 121.300 0.055 0.000 3.022 148 W HA 0.203 4.588 4.660 -0.459 0.000 0.335 148 W C -0.650 175.881 176.519 0.020 0.000 1.133 148 W CA -0.924 56.443 57.345 0.036 0.000 1.219 148 W CB 0.923 30.407 29.460 0.038 0.000 1.409 148 W HN 0.145 nan 8.180 nan 0.000 0.507 149 D N 1.983 122.525 120.400 0.238 0.000 2.349 149 D HA 0.059 4.423 4.640 -0.460 0.000 0.266 149 D C 1.339 177.734 176.300 0.159 0.000 1.293 149 D CA 0.544 54.629 54.000 0.142 0.000 0.926 149 D CB 0.805 41.663 40.800 0.097 0.000 1.090 149 D HN 0.329 nan 8.370 nan 0.000 0.502 150 R N 2.994 123.584 120.500 0.150 0.000 2.159 150 R HA -0.160 3.904 4.340 -0.460 0.000 0.237 150 R C 1.860 178.294 176.300 0.223 0.000 1.131 150 R CA 1.139 57.343 56.100 0.173 0.000 0.982 150 R CB 0.062 30.487 30.300 0.209 0.000 0.868 150 R HN 0.415 nan 8.270 nan 0.000 0.453 151 K N 1.027 121.561 120.400 0.224 0.000 2.062 151 K HA -0.187 3.857 4.320 -0.460 0.000 0.205 151 K C 1.991 178.662 176.600 0.118 0.000 1.051 151 K CA 1.487 57.919 56.287 0.241 0.000 0.941 151 K CB 0.067 32.624 32.500 0.094 0.000 0.719 151 K HN 0.120 nan 8.250 nan 0.000 0.440 152 E N 0.265 120.518 120.200 0.087 0.000 2.085 152 E HA -0.176 3.898 4.350 -0.460 0.000 0.194 152 E C 1.811 178.432 176.600 0.035 0.000 0.994 152 E CA 1.450 57.889 56.400 0.064 0.000 0.801 152 E CB 0.068 29.821 29.700 0.088 0.000 0.743 152 E HN 0.140 nan 8.360 nan 0.000 0.453 153 V N 1.312 121.248 119.914 0.037 0.000 2.261 153 V HA -0.262 3.582 4.120 -0.460 0.000 0.246 153 V C 2.523 178.569 176.094 -0.080 0.000 1.047 153 V CA 1.718 63.999 62.300 -0.030 0.000 1.015 153 V CB -0.648 31.152 31.823 -0.039 0.000 0.642 153 V HN 0.383 nan 8.190 nan 0.000 0.446 154 L N -0.344 120.821 121.223 -0.096 0.000 2.081 154 L HA -0.186 3.878 4.340 -0.460 0.000 0.212 154 L C 2.153 178.898 176.870 -0.208 0.000 1.080 154 L CA 1.924 56.615 54.840 -0.248 0.000 0.754 154 L CB -0.518 41.361 42.059 -0.300 0.000 0.893 154 L HN 0.223 nan 8.230 nan 0.000 0.433 155 L N -0.861 120.306 121.223 -0.093 0.000 2.072 155 L HA -0.167 3.897 4.340 -0.460 0.000 0.205 155 L C 2.534 179.365 176.870 -0.064 0.000 1.079 155 L CA 1.309 56.112 54.840 -0.061 0.000 0.752 155 L CB -0.564 41.489 42.059 -0.010 0.000 0.906 155 L HN 0.220 nan 8.230 nan 0.000 0.436 156 K N -0.499 119.866 120.400 -0.059 0.000 2.288 156 K HA -0.047 3.997 4.320 -0.460 0.000 0.201 156 K C 2.004 178.553 176.600 -0.085 0.000 1.048 156 K CA 0.725 56.978 56.287 -0.057 0.000 0.956 156 K CB 0.052 32.525 32.500 -0.044 0.000 0.746 156 K HN 0.145 nan 8.250 nan 0.000 0.461 157 V N 1.399 121.248 119.914 -0.109 0.000 2.283 157 V HA -0.203 3.641 4.120 -0.460 0.000 0.243 157 V C 2.117 178.127 176.094 -0.141 0.000 1.039 157 V CA 1.241 63.475 62.300 -0.111 0.000 1.016 157 V CB -0.312 31.458 31.823 -0.088 0.000 0.650 157 V HN 0.148 nan 8.190 nan 0.000 0.449 158 L N 0.294 121.414 121.223 -0.173 0.000 2.127 158 L HA -0.199 3.865 4.340 -0.460 0.000 0.211 158 L C 2.374 179.127 176.870 -0.195 0.000 1.089 158 L CA 1.968 56.691 54.840 -0.195 0.000 0.757 158 L CB -1.012 40.980 42.059 -0.112 0.000 0.899 158 L HN 0.369 nan 8.230 nan 0.000 0.434 159 K N -1.185 119.146 120.400 -0.115 0.000 2.025 159 K HA -0.154 3.890 4.320 -0.460 0.000 0.207 159 K C 2.301 178.833 176.600 -0.114 0.000 1.049 159 K CA 0.891 57.130 56.287 -0.080 0.000 0.933 159 K CB 0.053 32.530 32.500 -0.040 0.000 0.714 159 K HN 0.024 nan 8.250 nan 0.000 0.438 160 R N 0.909 121.339 120.500 -0.117 0.000 2.081 160 R HA -0.063 4.001 4.340 -0.460 0.000 0.235 160 R C 2.305 178.501 176.300 -0.173 0.000 1.131 160 R CA 1.337 57.373 56.100 -0.106 0.000 0.960 160 R CB -0.806 29.442 30.300 -0.087 0.000 0.856 160 R HN 0.382 nan 8.270 nan 0.000 0.436 161 I N 0.311 120.713 120.570 -0.279 0.000 2.163 161 I HA -0.322 3.572 4.170 -0.460 0.000 0.243 161 I C 2.582 178.361 176.117 -0.564 0.000 1.085 161 I CA 1.607 62.647 61.300 -0.433 0.000 1.347 161 I CB -0.462 37.187 38.000 -0.586 0.000 1.044 161 I HN 0.180 nan 8.210 nan 0.000 0.408 162 S N 0.673 115.977 115.700 -0.660 0.000 2.353 162 S HA -0.256 3.938 4.470 -0.460 0.000 0.222 162 S C 1.923 176.462 174.600 -0.102 0.000 1.035 162 S CA 1.910 59.860 58.200 -0.418 0.000 1.025 162 S CB -0.286 62.863 63.200 -0.086 0.000 0.902 162 S HN 0.441 nan 8.310 nan 0.000 0.440 163 E N 0.617 120.780 120.200 -0.061 0.000 2.077 163 E HA -0.142 3.932 4.350 -0.460 0.000 0.193 163 E C 2.123 178.772 176.600 0.080 0.000 0.989 163 E CA 1.524 57.939 56.400 0.025 0.000 0.800 163 E CB -0.324 29.388 29.700 0.021 0.000 0.746 163 E HN 0.672 nan 8.360 nan 0.000 0.452 164 N N 0.325 119.052 118.700 0.045 0.000 2.216 164 N HA -0.070 4.394 4.740 -0.460 0.000 0.183 164 N C 1.850 177.456 175.510 0.160 0.000 1.017 164 N CA 0.426 53.555 53.050 0.132 0.000 0.861 164 N CB 0.060 38.517 38.487 -0.049 0.000 0.986 164 N HN 0.050 nan 8.380 nan 0.000 0.428 165 L N 1.062 122.326 121.223 0.067 0.000 2.201 165 L HA -0.128 3.936 4.340 -0.460 0.000 0.212 165 L C 2.419 179.529 176.870 0.399 0.000 1.105 165 L CA 0.967 55.951 54.840 0.240 0.000 0.775 165 L CB -0.248 41.855 42.059 0.074 0.000 0.913 165 L HN 0.198 nan 8.230 nan 0.000 0.440 166 K N 0.530 121.091 120.400 0.267 0.000 2.062 166 K HA -0.159 3.885 4.320 -0.460 0.000 0.205 166 K C 2.117 178.854 176.600 0.228 0.000 1.051 166 K CA 1.130 57.553 56.287 0.226 0.000 0.941 166 K CB 0.178 32.775 32.500 0.161 0.000 0.719 166 K HN 0.190 nan 8.250 nan 0.000 0.440 167 K N -0.162 120.412 120.400 0.290 0.000 2.025 167 K HA -0.135 3.909 4.320 -0.460 0.000 0.207 167 K C 1.963 178.821 176.600 0.429 0.000 1.049 167 K CA 1.260 57.730 56.287 0.305 0.000 0.933 167 K CB -0.286 32.407 32.500 0.321 0.000 0.714 167 K HN 0.092 nan 8.250 nan 0.000 0.438 168 F N 2.616 122.839 119.950 0.455 0.000 2.250 168 F HA -0.200 4.051 4.527 -0.461 0.000 0.301 168 F C 1.725 177.692 175.800 0.278 0.000 1.077 168 F CA 1.477 59.751 58.000 0.457 0.000 1.348 168 F CB 0.028 39.209 39.000 0.302 0.000 1.040 168 F HN -0.087 nan 8.300 nan 0.000 0.509 169 K N 0.060 120.533 120.400 0.121 0.000 2.020 169 K HA -0.086 3.958 4.320 -0.460 0.000 0.206 169 K C 2.009 178.568 176.600 -0.069 0.000 1.038 169 K CA 1.353 57.568 56.287 -0.119 0.000 0.947 169 K CB -0.275 32.163 32.500 -0.103 0.000 0.744 169 K HN 0.190 nan 8.250 nan 0.000 0.442 170 E N 0.984 121.192 120.200 0.014 0.000 2.097 170 E HA -0.205 3.869 4.350 -0.460 0.000 0.196 170 E C 1.225 177.832 176.600 0.011 0.000 1.000 170 E CA 1.482 57.888 56.400 0.011 0.000 0.804 170 E CB 0.108 29.830 29.700 0.038 0.000 0.740 170 E HN 0.242 nan 8.360 nan 0.000 0.454 171 K N -0.539 119.889 120.400 0.047 0.000 4.324 171 K HA 0.402 4.446 4.320 -0.460 0.000 0.228 171 K C 0.509 177.148 176.600 0.065 0.000 1.063 171 K CA -0.462 55.853 56.287 0.048 0.000 1.901 171 K CB 0.523 33.051 32.500 0.047 0.000 2.896 171 K HN -0.134 nan 8.250 nan 0.000 0.708 172 S N -1.471 114.322 115.700 0.154 0.000 2.727 172 S HA 0.230 4.424 4.470 -0.460 0.000 0.278 172 S C -0.436 174.488 174.600 0.540 0.000 1.186 172 S CA -0.746 57.601 58.200 0.244 0.000 0.836 172 S CB 0.386 63.687 63.200 0.168 0.000 1.186 172 S HN 0.445 nan 8.310 nan 0.000 0.499 173 F N 1.866 122.129 119.950 0.522 0.000 2.365 173 F HA 0.144 4.397 4.527 -0.456 0.000 0.300 173 F C 1.775 177.776 175.800 0.335 0.000 1.090 173 F CA 1.381 59.733 58.000 0.585 0.000 1.408 173 F CB 0.045 39.326 39.000 0.468 0.000 1.060 173 F HN 0.528 nan 8.300 nan 0.000 0.534 174 K N 0.677 121.205 120.400 0.214 0.000 2.218 174 K HA -0.192 3.852 4.320 -0.460 0.000 0.205 174 K C 1.830 178.346 176.600 -0.140 0.000 1.046 174 K CA 1.212 57.520 56.287 0.035 0.000 0.933 174 K CB -0.298 32.236 32.500 0.057 0.000 0.728 174 K HN 0.226 nan 8.250 nan 0.000 0.454 175 E N -1.065 118.996 120.200 -0.233 0.000 2.274 175 E HA -0.084 3.990 4.350 -0.460 0.000 0.194 175 E C 0.994 177.107 176.600 -0.812 0.000 0.996 175 E CA 0.977 57.031 56.400 -0.577 0.000 0.840 175 E CB 0.098 29.290 29.700 -0.848 0.000 0.772 175 E HN 0.388 nan 8.360 nan 0.000 0.491 176 F N -0.367 119.378 119.950 -0.342 0.000 2.752 176 F HA 0.228 4.479 4.527 -0.460 0.000 0.310 176 F C 2.036 177.531 175.800 -0.508 0.000 1.097 176 F CA -0.420 57.333 58.000 -0.412 0.000 1.238 176 F CB 0.110 38.836 39.000 -0.458 0.000 1.061 176 F HN -0.179 nan 8.300 nan 0.000 0.591 177 K N 1.435 121.523 120.400 -0.519 0.000 2.015 177 K HA -0.188 3.856 4.320 -0.460 0.000 0.216 177 K C 2.297 178.850 176.600 -0.079 0.000 1.052 177 K CA 2.053 58.164 56.287 -0.292 0.000 0.937 177 K CB -0.830 31.620 32.500 -0.083 0.000 0.719 177 K HN 0.362 nan 8.250 nan 0.000 0.446 178 G N 1.192 109.947 108.800 -0.076 0.000 2.446 178 G HA2 -0.269 3.415 3.960 -0.460 0.000 0.217 178 G HA3 -0.269 3.415 3.960 -0.460 0.000 0.217 178 G C 1.340 176.229 174.900 -0.020 0.000 1.168 178 G CA 1.180 46.259 45.100 -0.035 0.000 0.771 178 G HN 0.371 nan 8.290 nan 0.000 0.551 179 K N 0.070 120.453 120.400 -0.029 0.000 2.009 179 K HA -0.049 3.995 4.320 -0.460 0.000 0.210 179 K C 2.456 179.073 176.600 0.027 0.000 1.049 179 K CA 1.325 57.615 56.287 0.005 0.000 0.929 179 K CB -0.326 32.189 32.500 0.026 0.000 0.714 179 K HN 0.346 nan 8.250 nan 0.000 0.440 180 I N 1.110 121.699 120.570 0.032 0.000 2.113 180 I HA -0.264 3.630 4.170 -0.460 0.000 0.238 180 I C 2.709 178.871 176.117 0.075 0.000 1.070 180 I CA 1.330 62.669 61.300 0.066 0.000 1.332 180 I CB -0.341 37.722 38.000 0.105 0.000 1.044 180 I HN 0.278 nan 8.210 nan 0.000 0.402 181 E N 1.090 121.334 120.200 0.074 0.000 2.171 181 E HA -0.257 3.817 4.350 -0.460 0.000 0.197 181 E C 2.117 178.740 176.600 0.037 0.000 0.997 181 E CA 1.820 58.260 56.400 0.067 0.000 0.810 181 E CB 0.039 29.774 29.700 0.058 0.000 0.738 181 E HN 0.560 nan 8.360 nan 0.000 0.467 182 S N -0.354 115.362 115.700 0.027 0.000 2.522 182 S HA -0.010 4.184 4.470 -0.460 0.000 0.227 182 S C 1.420 176.030 174.600 0.017 0.000 0.986 182 S CA 0.446 58.656 58.200 0.016 0.000 0.929 182 S CB 0.080 63.287 63.200 0.011 0.000 0.769 182 S HN 0.184 nan 8.310 nan 0.000 0.529 183 K N 0.214 120.631 120.400 0.027 0.000 2.358 183 K HA 0.348 4.392 4.320 -0.460 0.000 0.200 183 K C 0.053 176.659 176.600 0.011 0.000 1.030 183 K CA -0.207 56.096 56.287 0.027 0.000 1.097 183 K CB 0.108 32.638 32.500 0.049 0.000 0.862 183 K HN 0.382 nan 8.250 nan 0.000 0.534 184 M N 1.850 121.459 119.600 0.015 0.000 2.251 184 M HA -0.039 4.165 4.480 -0.460 0.000 0.343 184 M C -0.027 176.229 176.300 -0.074 0.000 1.245 184 M CA 0.018 55.318 55.300 0.000 0.000 1.061 184 M CB 0.223 32.842 32.600 0.031 0.000 1.723 184 M HN -0.000 nan 8.290 nan 0.000 0.449 185 L N 4.555 125.671 121.223 -0.179 0.000 2.399 185 L HA 0.186 4.250 4.340 -0.460 0.000 0.266 185 L C -0.376 176.305 176.870 -0.315 0.000 1.114 185 L CA 0.445 55.039 54.840 -0.409 0.000 0.804 185 L CB 0.294 41.861 42.059 -0.820 0.000 1.146 185 L HN 0.686 nan 8.230 nan 0.000 0.451 186 Y N 0.766 121.028 120.300 -0.063 0.000 4.798 186 Y HA -0.253 4.019 4.550 -0.463 0.000 0.237 186 Y C 0.102 175.974 175.900 -0.047 0.000 1.017 186 Y CA 0.050 58.116 58.100 -0.056 0.000 2.010 186 Y CB -2.554 35.868 38.460 -0.063 0.000 1.582 186 Y HN 0.390 nan 8.280 nan 0.000 0.621 187 L N 1.024 122.284 121.223 0.062 0.000 2.490 187 L HA 0.484 4.548 4.340 -0.460 0.000 0.274 187 L C 1.457 178.341 176.870 0.023 0.000 1.201 187 L CA 1.562 56.417 54.840 0.025 0.000 0.869 187 L CB 0.777 42.837 42.059 0.001 0.000 1.123 187 L HN 0.612 nan 8.230 nan 0.000 0.484 188 G N 2.518 111.323 108.800 0.007 0.000 2.212 188 G HA2 -0.248 3.436 3.960 -0.460 0.000 0.266 188 G HA3 -0.248 3.436 3.960 -0.460 0.000 0.266 188 G C 0.365 175.266 174.900 0.003 0.000 0.978 188 G CA 0.497 45.598 45.100 0.000 0.000 0.632 188 G HN 0.642 nan 8.290 nan 0.000 0.537 189 E N 0.087 120.298 120.200 0.017 0.000 2.254 189 E HA 0.511 4.585 4.350 -0.460 0.000 0.261 189 E C -0.168 176.420 176.600 -0.019 0.000 1.051 189 E CA -0.827 55.576 56.400 0.005 0.000 0.902 189 E CB 0.982 30.699 29.700 0.028 0.000 1.168 189 E HN 0.212 nan 8.360 nan 0.000 0.423 190 E N 1.345 121.521 120.200 -0.040 0.000 2.257 190 E HA 0.182 4.255 4.350 -0.460 0.000 0.278 190 E C -0.941 175.611 176.600 -0.082 0.000 1.049 190 E CA -0.323 56.045 56.400 -0.053 0.000 0.876 190 E CB 0.619 30.289 29.700 -0.051 0.000 1.035 190 E HN 0.347 nan 8.360 nan 0.000 0.419 191 V N 1.267 121.139 119.914 -0.069 0.000 3.158 191 V HA 0.704 4.548 4.120 -0.460 0.000 0.311 191 V C -0.971 175.093 176.094 -0.051 0.000 1.181 191 V CA -1.153 61.098 62.300 -0.082 0.000 1.054 191 V CB 1.961 33.756 31.823 -0.048 0.000 1.085 191 V HN 0.639 nan 8.190 nan 0.000 0.446 192 K N 1.225 121.606 120.400 -0.032 0.000 2.541 192 K HA 0.701 4.745 4.320 -0.460 0.000 0.250 192 K C -2.155 174.483 176.600 0.064 0.000 0.950 192 K CA -0.630 55.661 56.287 0.007 0.000 0.805 192 K CB 1.801 34.299 32.500 -0.002 0.000 1.166 192 K HN 0.701 nan 8.250 nan 0.000 0.430 193 L N 5.065 126.353 121.223 0.109 0.000 2.295 193 L HA 0.549 4.613 4.340 -0.460 0.000 0.285 193 L C -1.086 175.986 176.870 0.336 0.000 1.035 193 L CA -0.386 54.605 54.840 0.251 0.000 0.806 193 L CB 1.368 43.566 42.059 0.232 0.000 1.214 193 L HN 0.553 nan 8.230 nan 0.000 0.426 194 L N 1.802 123.188 121.223 0.273 0.000 2.350 194 L HA 1.004 5.067 4.340 -0.460 0.000 0.260 194 L C 0.627 177.336 176.870 -0.269 0.000 1.015 194 L CA -0.133 54.730 54.840 0.040 0.000 0.821 194 L CB 1.951 44.017 42.059 0.011 0.000 1.370 194 L HN 0.613 nan 8.230 nan 0.000 0.416 195 G N -0.445 108.056 108.800 -0.499 0.000 3.400 195 G HA2 -0.078 3.606 3.960 -0.460 0.000 0.111 195 G HA3 -0.078 3.606 3.960 -0.460 0.000 0.111 195 G C 0.245 174.788 174.900 -0.594 0.000 2.370 195 G CA -0.336 44.389 45.100 -0.625 0.000 1.153 195 G HN 0.403 nan 8.290 nan 0.000 0.329 196 E N 1.830 121.461 120.200 -0.949 0.000 2.569 196 E HA 0.493 4.567 4.350 -0.460 0.000 0.205 196 E C 0.665 177.205 176.600 -0.099 0.000 1.006 196 E CA 0.699 56.890 56.400 -0.349 0.000 0.985 196 E CB 1.130 30.759 29.700 -0.119 0.000 1.060 196 E HN 0.973 nan 8.360 nan 0.000 0.460 197 G N 1.319 110.040 108.800 -0.132 0.000 2.317 197 G HA2 0.241 3.925 3.960 -0.460 0.000 0.293 197 G HA3 0.241 3.925 3.960 -0.460 0.000 0.293 197 G C -1.564 173.420 174.900 0.140 0.000 1.287 197 G CA -0.822 44.341 45.100 0.106 0.000 0.850 197 G HN 0.034 nan 8.290 nan 0.000 0.515 198 K N -0.071 120.423 120.400 0.157 0.000 2.723 198 K HA 0.618 4.662 4.320 -0.460 0.000 0.229 198 K C -1.280 175.386 176.600 0.111 0.000 1.022 198 K CA -0.717 55.654 56.287 0.139 0.000 1.045 198 K CB 1.059 33.598 32.500 0.065 0.000 1.227 198 K HN 0.307 nan 8.250 nan 0.000 0.516 199 I N 1.930 122.576 120.570 0.127 0.000 2.365 199 I HA 0.236 4.130 4.170 -0.460 0.000 0.291 199 I C 0.193 176.320 176.117 0.016 0.000 1.004 199 I CA -0.239 61.085 61.300 0.040 0.000 1.311 199 I CB 1.864 39.851 38.000 -0.021 0.000 1.401 199 I HN 0.609 nan 8.210 nan 0.000 0.491 200 T N 4.285 118.837 114.554 -0.003 0.000 2.812 200 T HA 0.879 4.953 4.350 -0.460 0.000 0.282 200 T C -0.328 174.354 174.700 -0.030 0.000 0.990 200 T CA -0.249 61.842 62.100 -0.016 0.000 0.960 200 T CB 0.724 69.585 68.868 -0.012 0.000 0.948 200 T HN 0.981 nan 8.240 nan 0.000 0.438 201 G N 2.873 111.649 108.800 -0.040 0.000 2.342 201 G HA2 0.360 4.043 3.960 -0.460 0.000 0.297 201 G HA3 0.360 4.043 3.960 -0.460 0.000 0.297 201 G C -1.618 173.253 174.900 -0.049 0.000 1.313 201 G CA -0.931 44.143 45.100 -0.044 0.000 0.830 201 G HN 0.761 nan 8.290 nan 0.000 0.506 202 K N 0.515 120.888 120.400 -0.045 0.000 2.349 202 K HA 0.339 4.382 4.320 -0.460 0.000 0.289 202 K C 0.044 176.613 176.600 -0.051 0.000 1.064 202 K CA -0.615 55.648 56.287 -0.041 0.000 0.947 202 K CB 0.593 33.073 32.500 -0.033 0.000 1.007 202 K HN 0.405 nan 8.250 nan 0.000 0.478 203 L N 6.996 128.190 121.223 -0.048 0.000 2.638 203 L HA -0.042 4.022 4.340 -0.460 0.000 0.273 203 L C 0.677 177.516 176.870 -0.053 0.000 1.147 203 L CA 0.475 55.276 54.840 -0.065 0.000 0.941 203 L CB 0.650 42.685 42.059 -0.040 0.000 1.251 203 L HN 0.586 nan 8.230 nan 0.000 0.479 204 V N 2.658 122.532 119.914 -0.067 0.000 3.590 204 V HA 0.745 4.589 4.120 -0.460 0.000 0.265 204 V C 0.945 177.012 176.094 -0.045 0.000 1.239 204 V CA 0.727 62.997 62.300 -0.049 0.000 1.117 204 V CB -0.788 31.006 31.823 -0.047 0.000 0.818 204 V HN 1.011 nan 8.190 nan 0.000 0.451 205 G N -0.093 108.669 108.800 -0.063 0.000 2.368 205 G HA2 0.389 4.073 3.960 -0.460 0.000 0.269 205 G HA3 0.389 4.073 3.960 -0.460 0.000 0.269 205 G C -2.158 172.702 174.900 -0.066 0.000 1.291 205 G CA -0.178 44.895 45.100 -0.045 0.000 0.903 205 G HN 0.455 nan 8.290 nan 0.000 0.483 206 L N 1.132 122.348 121.223 -0.011 0.000 2.385 206 L HA 0.768 4.832 4.340 -0.460 0.000 0.273 206 L C 0.777 177.685 176.870 0.063 0.000 0.990 206 L CA -0.031 54.823 54.840 0.024 0.000 0.821 206 L CB 1.999 44.132 42.059 0.123 0.000 1.279 206 L HN 1.213 nan 8.230 nan 0.000 0.412 207 S N 1.965 117.699 115.700 0.057 0.000 2.624 207 S HA 0.259 4.453 4.470 -0.460 0.000 0.263 207 S C 0.677 175.381 174.600 0.174 0.000 1.287 207 S CA -0.251 57.995 58.200 0.077 0.000 0.990 207 S CB 0.755 63.974 63.200 0.032 0.000 0.950 207 S HN 0.754 nan 8.310 nan 0.000 0.561 208 E N 0.271 120.571 120.200 0.166 0.000 2.409 208 E HA -0.050 4.024 4.350 -0.460 0.000 0.198 208 E C 1.336 178.103 176.600 0.279 0.000 1.024 208 E CA 0.652 57.208 56.400 0.260 0.000 0.861 208 E CB -0.091 29.715 29.700 0.177 0.000 0.788 208 E HN 0.596 nan 8.360 nan 0.000 0.521 209 K N -0.818 119.653 120.400 0.118 0.000 2.393 209 K HA 0.073 4.116 4.320 -0.460 0.000 0.193 209 K C 1.018 177.500 176.600 -0.196 0.000 1.026 209 K CA 0.482 56.766 56.287 -0.004 0.000 1.064 209 K CB 0.805 33.311 32.500 0.010 0.000 0.833 209 K HN 0.203 nan 8.250 nan 0.000 0.521 210 G N 0.866 109.595 108.800 -0.118 0.000 2.176 210 G HA2 -0.206 3.478 3.960 -0.460 0.000 0.232 210 G HA3 -0.206 3.478 3.960 -0.460 0.000 0.232 210 G C 0.309 175.315 174.900 0.176 0.000 0.986 210 G CA -0.306 44.704 45.100 -0.150 0.000 0.643 210 G HN 0.451 nan 8.290 nan 0.000 0.522 211 G N 0.077 108.937 108.800 0.100 0.000 2.467 211 G HA2 0.696 4.380 3.960 -0.460 0.000 0.257 211 G HA3 0.696 4.380 3.960 -0.460 0.000 0.257 211 G C 0.420 175.219 174.900 -0.168 0.000 1.227 211 G CA 0.624 45.759 45.100 0.060 0.000 0.835 211 G HN 1.534 nan 8.290 nan 0.000 0.556 212 A N 1.630 124.096 122.820 -0.591 0.000 2.362 212 A HA 0.546 4.589 4.320 -0.460 0.000 0.276 212 A C 0.196 177.500 177.584 -0.468 0.000 1.153 212 A CA -0.391 51.131 52.037 -0.858 0.000 0.813 212 A CB 0.177 18.186 19.000 -1.651 0.000 1.081 212 A HN 0.633 nan 8.150 nan 0.000 0.507 213 L N 3.843 124.881 121.223 -0.309 0.000 2.259 213 L HA 0.334 4.398 4.340 -0.460 0.000 0.288 213 L C -0.901 175.858 176.870 -0.184 0.000 1.051 213 L CA -0.316 54.404 54.840 -0.200 0.000 0.824 213 L CB 0.537 42.522 42.059 -0.123 0.000 1.206 213 L HN 0.532 nan 8.230 nan 0.000 0.429 214 I N 4.215 124.676 120.570 -0.182 0.000 2.354 214 I HA 0.233 4.127 4.170 -0.460 0.000 0.292 214 I C -0.049 176.008 176.117 -0.100 0.000 0.989 214 I CA -0.174 61.040 61.300 -0.143 0.000 1.188 214 I CB 1.743 39.648 38.000 -0.158 0.000 1.342 214 I HN 0.442 nan 8.210 nan 0.000 0.457 215 L N 7.485 128.662 121.223 -0.077 0.000 2.312 215 L HA 0.303 4.367 4.340 -0.460 0.000 0.287 215 L C 0.510 177.351 176.870 -0.050 0.000 1.091 215 L CA -0.064 54.741 54.840 -0.057 0.000 0.846 215 L CB 0.114 42.145 42.059 -0.046 0.000 1.219 215 L HN 0.829 nan 8.230 nan 0.000 0.439 216 T N -0.249 114.277 114.554 -0.047 0.000 2.849 216 T HA 0.144 4.218 4.350 -0.460 0.000 0.276 216 T C 0.947 175.629 174.700 -0.030 0.000 0.971 216 T CA -0.440 61.637 62.100 -0.038 0.000 0.949 216 T CB 1.506 70.352 68.868 -0.037 0.000 1.093 216 T HN 0.553 nan 8.240 nan 0.000 0.545 217 E N 0.661 120.846 120.200 -0.024 0.000 2.110 217 E HA -0.117 3.957 4.350 -0.460 0.000 0.193 217 E C 0.707 177.296 176.600 -0.019 0.000 0.988 217 E CA 1.462 57.850 56.400 -0.019 0.000 0.804 217 E CB -0.202 29.489 29.700 -0.016 0.000 0.745 217 E HN 0.856 nan 8.360 nan 0.000 0.458 218 E N -0.439 119.749 120.200 -0.020 0.000 2.989 218 E HA 0.519 4.593 4.350 -0.460 0.000 0.224 218 E C -0.001 176.585 176.600 -0.023 0.000 1.175 218 E CA -0.052 56.337 56.400 -0.019 0.000 1.300 218 E CB 0.571 30.262 29.700 -0.015 0.000 1.422 218 E HN 0.251 nan 8.360 nan 0.000 0.439 219 G N 0.839 109.624 108.800 -0.026 0.000 2.619 219 G HA2 -0.159 3.525 3.960 -0.460 0.000 0.686 219 G HA3 -0.159 3.525 3.960 -0.460 0.000 0.686 219 G C -0.630 174.246 174.900 -0.040 0.000 1.256 219 G CA -1.009 44.073 45.100 -0.030 0.000 0.826 219 G HN 0.309 nan 8.290 nan 0.000 0.619 220 I N 1.459 122.004 120.570 -0.043 0.000 2.379 220 I HA 0.241 4.135 4.170 -0.460 0.000 0.290 220 I C 0.839 176.916 176.117 -0.067 0.000 1.063 220 I CA -0.156 61.110 61.300 -0.057 0.000 1.351 220 I CB 0.835 38.803 38.000 -0.053 0.000 1.410 220 I HN 0.280 nan 8.210 nan 0.000 0.505 221 K N 6.324 126.671 120.400 -0.088 0.000 2.138 221 K HA 0.376 4.420 4.320 -0.460 0.000 0.263 221 K C -0.450 176.066 176.600 -0.141 0.000 0.965 221 K CA -0.720 55.505 56.287 -0.103 0.000 0.868 221 K CB 2.019 34.454 32.500 -0.109 0.000 1.083 221 K HN 0.510 nan 8.250 nan 0.000 0.443 222 E N 3.984 124.106 120.200 -0.129 0.000 2.081 222 E HA 0.143 4.216 4.350 -0.460 0.000 0.276 222 E C -0.664 175.827 176.600 -0.181 0.000 0.950 222 E CA -0.697 55.614 56.400 -0.147 0.000 0.776 222 E CB 0.628 30.275 29.700 -0.089 0.000 1.094 222 E HN 0.361 nan 8.360 nan 0.000 0.402 223 I N 6.806 127.209 120.570 -0.279 0.000 2.312 223 I HA 0.084 3.978 4.170 -0.460 0.000 0.291 223 I C 0.835 176.895 176.117 -0.094 0.000 1.031 223 I CA -0.015 61.091 61.300 -0.323 0.000 1.293 223 I CB 0.811 38.465 38.000 -0.577 0.000 1.403 223 I HN 0.781 nan 8.210 nan 0.000 0.484 224 L N 3.277 124.499 121.223 -0.000 0.000 2.575 224 L HA 0.134 4.198 4.340 -0.460 0.000 0.228 224 L C 1.316 178.296 176.870 0.183 0.000 1.075 224 L CA 0.285 55.193 54.840 0.113 0.000 0.867 224 L CB 0.106 42.195 42.059 0.051 0.000 1.097 224 L HN 0.575 nan 8.230 nan 0.000 0.485 225 S N 0.449 116.268 115.700 0.199 0.000 2.537 225 S HA 0.137 4.331 4.470 -0.460 0.000 0.286 225 S C 1.374 176.155 174.600 0.303 0.000 1.299 225 S CA 0.175 58.538 58.200 0.272 0.000 1.067 225 S CB 1.413 64.871 63.200 0.430 0.000 0.864 225 S HN 0.341 nan 8.310 nan 0.000 0.494 226 G N 3.591 112.472 108.800 0.135 0.000 2.484 226 G HA2 -0.090 3.594 3.960 -0.460 0.000 0.218 226 G HA3 -0.090 3.594 3.960 -0.460 0.000 0.218 226 G C 1.154 176.083 174.900 0.049 0.000 1.130 226 G CA 0.415 45.522 45.100 0.011 0.000 0.784 226 G HN 0.750 nan 8.290 nan 0.000 0.543 227 E N 0.085 120.350 120.200 0.109 0.000 2.086 227 E HA -0.094 3.980 4.350 -0.460 0.000 0.200 227 E C 0.343 176.958 176.600 0.025 0.000 1.012 227 E CA 0.368 56.781 56.400 0.023 0.000 0.812 227 E CB -0.288 29.384 29.700 -0.048 0.000 0.743 227 E HN 0.424 nan 8.360 nan 0.000 0.453 228 F N 0.723 120.732 119.950 0.099 0.000 2.572 228 F HA 0.021 4.563 4.527 0.025 0.000 0.370 228 F C 0.915 176.820 175.800 0.175 0.000 1.103 228 F CA 0.008 58.111 58.000 0.171 0.000 1.286 228 F CB 0.448 39.625 39.000 0.294 0.000 1.105 228 F HN -0.191 nan 8.300 nan 0.000 0.583 229 S N 4.834 120.704 115.700 0.283 0.000 2.501 229 S HA 0.662 4.856 4.470 -0.460 0.000 0.301 229 S C -0.972 173.808 174.600 0.300 0.000 1.096 229 S CA -1.001 57.339 58.200 0.233 0.000 1.063 229 S CB 1.634 64.904 63.200 0.117 0.000 1.042 229 S HN 0.688 nan 8.310 nan 0.000 0.494 230 L N 3.530 124.942 121.223 0.315 0.000 2.262 230 L HA 0.620 4.684 4.340 -0.460 0.000 0.288 230 L C -0.556 176.434 176.870 0.201 0.000 1.035 230 L CA -0.519 54.492 54.840 0.284 0.000 0.820 230 L CB 0.499 42.781 42.059 0.372 0.000 1.204 230 L HN 0.715 nan 8.230 nan 0.000 0.424 231 R N 4.321 124.887 120.500 0.110 0.000 2.854 231 R HA 0.534 4.598 4.340 -0.460 0.000 0.271 231 R C -0.489 175.731 176.300 -0.134 0.000 0.996 231 R CA -0.997 55.116 56.100 0.022 0.000 0.961 231 R CB 1.384 31.699 30.300 0.025 0.000 1.182 231 R HN 0.664 nan 8.270 nan 0.000 0.479 232 R N 0.312 120.622 120.500 -0.316 0.000 2.861 232 R HA 0.200 4.264 4.340 -0.460 0.000 0.268 232 R C 0.309 176.486 176.300 -0.206 0.000 1.027 232 R CA 0.523 56.366 56.100 -0.429 0.000 1.163 232 R CB 0.435 30.448 30.300 -0.478 0.000 1.060 232 R HN 0.629 nan 8.270 nan 0.000 0.483 233 S N 0.000 115.592 115.700 -0.180 0.000 2.498 233 S HA 0.000 4.194 4.470 -0.460 0.000 0.327 233 S CA 0.000 58.138 58.200 -0.103 0.000 1.107 233 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517