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 1g3n_1_C DATA FIRST_RESID 16 DATA SEQUENCE LCEDRIFYNI LEIEPRFLTS DSVFGTFQQS LTSHMRKLLG TWMFSVCQEY DATA SEQUENCE NLEPNVVALA LNLLDRLLLI KQVSKEHFQK TGSACLLVAS KLRSLTPIST DATA SEQUENCE SSLCYAAADS FSRQELIDQE KELLEKLAWR TEAVLATDVT SFLLLKLVGG DATA SEQUENCE SQHLDFWHHE VNTLITKALV DPLTGSLPAS IISAAGCALL VPANVIPQXX DATA SEQUENCE XXXGVVPQLA SILGCDVSVL QAAVEQILTS VSDFDLRI 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 16 L HA 0.000 nan 4.340 nan 0.000 0.249 16 L C 0.000 176.907 176.870 0.061 0.000 1.165 16 L CA 0.000 54.873 54.840 0.055 0.000 0.813 16 L CB 0.000 42.085 42.059 0.043 0.000 0.961 17 C N 0.433 119.768 119.300 0.059 0.000 2.442 17 C HA -0.131 4.329 4.460 -0.000 0.000 0.279 17 C C 2.536 177.565 174.990 0.065 0.000 1.237 17 C CA 1.787 60.838 59.018 0.055 0.000 1.722 17 C CB 0.019 27.790 27.740 0.050 0.000 2.056 17 C HN 0.621 nan 8.230 nan 0.000 0.469 18 E N 1.240 121.497 120.200 0.096 0.000 2.026 18 E HA -0.221 4.129 4.350 -0.000 0.000 0.206 18 E C 1.511 178.130 176.600 0.031 0.000 1.028 18 E CA 2.232 58.700 56.400 0.112 0.000 0.845 18 E CB -1.191 28.689 29.700 0.300 0.000 0.772 18 E HN 0.684 nan 8.360 nan 0.000 0.462 19 D N -0.060 120.435 120.400 0.157 0.000 2.191 19 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 19 D C 1.951 178.332 176.300 0.135 0.000 1.003 19 D CA 1.230 55.328 54.000 0.164 0.000 0.867 19 D CB -0.019 40.898 40.800 0.195 0.000 0.926 19 D HN -0.030 nan 8.370 nan 0.000 0.450 20 R N -0.060 120.500 120.500 0.100 0.000 2.093 20 R HA 0.096 4.436 4.340 -0.000 0.000 0.224 20 R C 2.372 178.741 176.300 0.114 0.000 1.101 20 R CA 0.348 56.522 56.100 0.122 0.000 0.979 20 R CB -0.501 29.849 30.300 0.082 0.000 0.877 20 R HN 0.355 nan 8.270 nan 0.000 0.441 21 I N -0.087 120.506 120.570 0.040 0.000 2.142 21 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 21 I C 2.221 178.312 176.117 -0.043 0.000 1.078 21 I CA 1.137 62.435 61.300 -0.004 0.000 1.343 21 I CB -0.534 37.452 38.000 -0.025 0.000 1.046 21 I HN -0.038 nan 8.210 nan 0.000 0.405 22 F N 1.698 121.478 119.950 -0.283 0.000 2.027 22 F HA -0.390 4.137 4.527 -0.000 0.000 0.297 22 F C 2.669 178.383 175.800 -0.143 0.000 1.129 22 F CA 2.113 59.892 58.000 -0.368 0.000 1.195 22 F CB -1.022 37.502 39.000 -0.793 0.000 0.960 22 F HN 0.105 nan 8.300 nan 0.000 0.485 23 Y N 1.749 121.989 120.300 -0.099 0.000 2.096 23 Y HA -0.375 4.175 4.550 -0.000 0.000 0.278 23 Y C 2.303 178.099 175.900 -0.174 0.000 1.192 23 Y CA 2.483 60.506 58.100 -0.128 0.000 1.143 23 Y CB -1.021 37.441 38.460 0.003 0.000 0.963 23 Y HN 0.198 nan 8.280 nan 0.000 0.505 24 N N 0.267 118.767 118.700 -0.333 0.000 2.171 24 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 24 N C 1.854 177.177 175.510 -0.312 0.000 1.021 24 N CA 1.587 54.421 53.050 -0.360 0.000 0.854 24 N CB -0.318 38.101 38.487 -0.113 0.000 0.994 24 N HN 0.359 nan 8.380 nan 0.000 0.426 25 I N 1.840 122.250 120.570 -0.267 0.000 2.248 25 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 25 I C 2.235 178.186 176.117 -0.276 0.000 1.107 25 I CA 0.822 61.987 61.300 -0.225 0.000 1.373 25 I CB -1.231 36.638 38.000 -0.219 0.000 1.055 25 I HN 0.123 nan 8.210 nan 0.000 0.418 26 L N 0.279 121.239 121.223 -0.439 0.000 2.131 26 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 26 L C 2.458 179.163 176.870 -0.275 0.000 1.092 26 L CA 1.258 55.861 54.840 -0.395 0.000 0.759 26 L CB -0.466 41.294 42.059 -0.497 0.000 0.903 26 L HN 0.330 nan 8.230 nan 0.000 0.435 27 E N -0.162 119.853 120.200 -0.307 0.000 2.112 27 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 27 E C 2.210 178.735 176.600 -0.126 0.000 0.979 27 E CA 0.654 56.922 56.400 -0.221 0.000 0.814 27 E CB 0.147 29.692 29.700 -0.259 0.000 0.762 27 E HN 0.317 nan 8.360 nan 0.000 0.460 28 I N 1.670 122.187 120.570 -0.089 0.000 2.163 28 I HA -0.236 3.934 4.170 -0.000 0.000 0.240 28 I C 2.265 178.423 176.117 0.070 0.000 1.081 28 I CA 1.218 62.528 61.300 0.016 0.000 1.353 28 I CB -1.218 36.839 38.000 0.095 0.000 1.054 28 I HN 0.189 nan 8.210 nan 0.000 0.407 29 E N 0.806 121.055 120.200 0.082 0.000 2.464 29 E HA -0.285 4.065 4.350 -0.000 0.000 0.250 29 E C -0.632 176.030 176.600 0.104 0.000 1.063 29 E CA 3.228 59.700 56.400 0.121 0.000 1.155 29 E CB -1.171 28.523 29.700 -0.011 0.000 1.041 29 E HN 0.317 nan 8.360 nan 0.000 0.495 30 P HA -0.190 nan 4.420 nan 0.000 0.219 30 P C 0.895 178.103 177.300 -0.154 0.000 1.144 30 P CA 1.408 64.472 63.100 -0.059 0.000 0.806 30 P CB -0.118 31.540 31.700 -0.070 0.000 0.771 31 R N -0.916 119.402 120.500 -0.304 0.000 2.241 31 R HA -0.032 4.308 4.340 -0.000 0.000 0.224 31 R C 1.466 177.171 176.300 -0.992 0.000 1.101 31 R CA 1.101 56.801 56.100 -0.666 0.000 0.995 31 R CB -1.157 28.600 30.300 -0.905 0.000 0.870 31 R HN 0.294 nan 8.270 nan 0.000 0.463 32 F N -1.291 118.643 119.950 -0.027 0.000 2.661 32 F HA 0.247 4.774 4.527 -0.000 0.000 0.306 32 F C 0.113 175.906 175.800 -0.011 0.000 1.094 32 F CA -0.904 57.086 58.000 -0.017 0.000 1.254 32 F CB 0.121 39.111 39.000 -0.015 0.000 1.040 32 F HN -0.183 nan 8.300 nan 0.000 0.562 33 L N 1.662 122.902 121.223 0.029 0.000 2.490 33 L HA 0.171 4.511 4.340 -0.000 0.000 0.274 33 L C 0.801 177.679 176.870 0.014 0.000 1.201 33 L CA 0.233 55.088 54.840 0.026 0.000 0.869 33 L CB 0.233 42.285 42.059 -0.011 0.000 1.123 33 L HN 0.349 nan 8.230 nan 0.000 0.484 34 T N -0.159 114.415 114.554 0.033 0.000 2.773 34 T HA 0.776 5.126 4.350 -0.000 0.000 0.278 34 T C -0.408 174.305 174.700 0.021 0.000 1.011 34 T CA -0.734 61.383 62.100 0.027 0.000 1.014 34 T CB 1.653 70.557 68.868 0.060 0.000 1.293 34 T HN 0.515 nan 8.240 nan 0.000 0.554 35 S N -0.860 114.847 115.700 0.012 0.000 2.592 35 S HA 0.304 4.774 4.470 -0.000 0.000 0.275 35 S C 0.013 174.616 174.600 0.006 0.000 1.169 35 S CA -0.410 57.797 58.200 0.012 0.000 0.958 35 S CB 1.630 64.818 63.200 -0.020 0.000 1.095 35 S HN 0.915 nan 8.310 nan 0.000 0.471 36 D N 3.025 123.487 120.400 0.102 0.000 2.221 36 D HA -0.131 4.509 4.640 -0.000 0.000 0.204 36 D C 1.908 178.309 176.300 0.168 0.000 0.982 36 D CA 2.063 56.210 54.000 0.245 0.000 0.857 36 D CB 0.142 41.069 40.800 0.210 0.000 0.934 36 D HN 0.526 nan 8.370 nan 0.000 0.475 37 S N -1.144 114.584 115.700 0.048 0.000 2.474 37 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 37 S C 2.049 176.622 174.600 -0.045 0.000 0.997 37 S CA 0.699 58.914 58.200 0.025 0.000 0.949 37 S CB -0.397 62.806 63.200 0.005 0.000 0.766 37 S HN 0.144 nan 8.310 nan 0.000 0.517 38 V N 1.422 121.213 119.914 -0.206 0.000 2.295 38 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 38 V C 2.036 177.963 176.094 -0.279 0.000 1.049 38 V CA 2.005 64.144 62.300 -0.269 0.000 1.024 38 V CB -1.113 30.459 31.823 -0.418 0.000 0.648 38 V HN 0.495 nan 8.190 nan 0.000 0.447 39 F N 1.264 121.252 119.950 0.062 0.000 2.123 39 F HA -0.261 4.266 4.527 0.000 0.000 0.302 39 F C 2.428 178.234 175.800 0.009 0.000 1.251 39 F CA 1.899 59.911 58.000 0.020 0.000 1.236 39 F CB -1.591 37.422 39.000 0.022 0.000 0.927 39 F HN 0.212 nan 8.300 nan 0.000 0.554 40 G N -1.439 107.490 108.800 0.215 0.000 2.687 40 G HA2 0.022 3.982 3.960 -0.000 0.000 0.209 40 G HA3 0.022 3.982 3.960 -0.000 0.000 0.209 40 G C 0.949 175.888 174.900 0.066 0.000 1.146 40 G CA 1.315 46.481 45.100 0.112 0.000 0.787 40 G HN 0.566 nan 8.290 nan 0.000 0.532 41 T N -3.447 111.143 114.554 0.061 0.000 3.426 41 T HA 0.174 4.524 4.350 -0.000 0.000 0.195 41 T C 1.784 176.529 174.700 0.076 0.000 0.963 41 T CA 0.276 62.412 62.100 0.061 0.000 1.154 41 T CB -0.244 68.664 68.868 0.067 0.000 1.377 41 T HN -0.043 nan 8.240 nan 0.000 0.342 42 F N 2.267 122.176 119.950 -0.067 0.000 2.234 42 F HA 0.146 4.673 4.527 -0.000 0.000 0.299 42 F C 2.567 178.318 175.800 -0.082 0.000 1.087 42 F CA 1.193 59.147 58.000 -0.076 0.000 1.340 42 F CB -0.392 38.549 39.000 -0.098 0.000 1.031 42 F HN 0.098 nan 8.300 nan 0.000 0.500 43 Q N 0.056 119.771 119.800 -0.141 0.000 2.020 43 Q HA -0.144 4.196 4.340 -0.000 0.000 0.198 43 Q C 1.618 177.510 176.000 -0.180 0.000 0.974 43 Q CA 1.848 57.511 55.803 -0.232 0.000 0.829 43 Q CB -0.406 28.251 28.738 -0.135 0.000 0.894 43 Q HN 0.600 nan 8.270 nan 0.000 0.433 44 Q N -1.636 118.116 119.800 -0.080 0.000 3.147 44 Q HA -0.278 4.062 4.340 -0.000 0.000 0.202 44 Q C 1.542 177.509 176.000 -0.056 0.000 2.797 44 Q CA 1.774 57.539 55.803 -0.063 0.000 0.245 44 Q CB -1.814 26.867 28.738 -0.094 0.000 0.196 44 Q HN 0.344 nan 8.270 nan 0.000 0.449 45 S N -0.238 115.408 115.700 -0.090 0.000 2.436 45 S HA 0.161 4.631 4.470 -0.000 0.000 0.228 45 S C 0.649 175.194 174.600 -0.090 0.000 1.014 45 S CA 0.297 58.446 58.200 -0.085 0.000 0.950 45 S CB 0.158 63.295 63.200 -0.104 0.000 0.784 45 S HN 0.209 nan 8.310 nan 0.000 0.504 46 L N 1.519 122.679 121.223 -0.106 0.000 2.334 46 L HA 0.519 4.859 4.340 -0.000 0.000 0.272 46 L C 0.138 177.037 176.870 0.049 0.000 1.020 46 L CA -0.735 54.034 54.840 -0.119 0.000 0.812 46 L CB 1.945 43.801 42.059 -0.340 0.000 1.264 46 L HN 0.124 nan 8.230 nan 0.000 0.439 47 T N -2.884 111.656 114.554 -0.022 0.000 2.907 47 T HA 0.179 4.529 4.350 -0.000 0.000 0.292 47 T C 0.776 175.226 174.700 -0.417 0.000 1.043 47 T CA -0.356 61.706 62.100 -0.063 0.000 1.003 47 T CB 1.832 70.694 68.868 -0.010 0.000 1.084 47 T HN 0.503 nan 8.240 nan 0.000 0.483 48 S N -0.008 115.332 115.700 -0.599 0.000 2.380 48 S HA -0.296 4.174 4.470 -0.000 0.000 0.229 48 S C 1.675 176.048 174.600 -0.377 0.000 1.043 48 S CA 2.002 59.696 58.200 -0.845 0.000 1.038 48 S CB -0.955 62.055 63.200 -0.317 0.000 0.872 48 S HN 0.876 nan 8.310 nan 0.000 0.456 49 H N 0.108 119.050 119.070 -0.212 0.000 2.389 49 H HA 0.016 4.572 4.556 -0.000 0.000 0.299 49 H C 2.074 177.374 175.328 -0.047 0.000 1.081 49 H CA 1.704 57.692 56.048 -0.100 0.000 1.345 49 H CB -0.207 29.520 29.762 -0.058 0.000 1.393 49 H HN 0.483 nan 8.280 nan 0.000 0.520 50 M N 0.027 119.586 119.600 -0.069 0.000 2.213 50 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 50 M C 2.535 178.928 176.300 0.155 0.000 1.062 50 M CA 1.485 56.812 55.300 0.043 0.000 1.105 50 M CB -0.140 32.546 32.600 0.143 0.000 1.385 50 M HN 0.062 nan 8.290 nan 0.000 0.417 51 R N 1.201 121.774 120.500 0.121 0.000 2.075 51 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 51 R C 1.716 178.021 176.300 0.008 0.000 1.126 51 R CA 1.705 57.924 56.100 0.198 0.000 0.963 51 R CB -0.319 29.988 30.300 0.011 0.000 0.858 51 R HN 0.227 nan 8.270 nan 0.000 0.435 52 K N 0.003 120.339 120.400 -0.107 0.000 2.097 52 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 52 K C 2.021 178.556 176.600 -0.108 0.000 1.049 52 K CA 1.526 57.756 56.287 -0.095 0.000 0.933 52 K CB -0.179 32.240 32.500 -0.136 0.000 0.717 52 K HN 0.173 nan 8.250 nan 0.000 0.442 53 L N 0.356 121.454 121.223 -0.208 0.000 1.973 53 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 53 L C 2.331 179.203 176.870 0.002 0.000 1.073 53 L CA 0.659 55.420 54.840 -0.131 0.000 0.746 53 L CB -0.441 41.518 42.059 -0.166 0.000 0.891 53 L HN 0.158 nan 8.230 nan 0.000 0.433 54 L N 0.335 121.530 121.223 -0.046 0.000 2.051 54 L HA -0.193 4.147 4.340 -0.000 0.000 0.214 54 L C 2.282 179.228 176.870 0.128 0.000 1.076 54 L CA 2.293 57.101 54.840 -0.053 0.000 0.758 54 L CB -1.189 40.573 42.059 -0.495 0.000 0.890 54 L HN 0.245 nan 8.230 nan 0.000 0.433 55 G N -2.210 106.639 108.800 0.080 0.000 2.418 55 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 55 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 55 G C 1.450 176.497 174.900 0.244 0.000 1.158 55 G CA 1.266 46.454 45.100 0.146 0.000 0.771 55 G HN 0.530 nan 8.290 nan 0.000 0.545 56 T N -2.609 112.089 114.554 0.240 0.000 2.904 56 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 56 T C 2.004 176.900 174.700 0.327 0.000 1.059 56 T CA 1.135 63.420 62.100 0.309 0.000 1.137 56 T CB -0.349 68.560 68.868 0.068 0.000 0.879 56 T HN 0.442 nan 8.240 nan 0.000 0.467 57 W N 2.055 123.416 121.300 0.102 0.000 2.358 57 W HA 0.033 4.693 4.660 -0.000 0.000 0.303 57 W C 2.081 178.687 176.519 0.145 0.000 1.208 57 W CA 0.918 58.324 57.345 0.101 0.000 1.274 57 W CB -0.394 29.092 29.460 0.043 0.000 1.138 57 W HN 0.131 nan 8.180 nan 0.000 0.515 58 M N -0.631 118.998 119.600 0.049 0.000 2.080 58 M HA -0.193 4.287 4.480 -0.000 0.000 0.260 58 M C 2.265 178.488 176.300 -0.128 0.000 1.068 58 M CA 2.226 57.394 55.300 -0.219 0.000 1.109 58 M CB -1.241 31.370 32.600 0.017 0.000 1.342 58 M HN 0.109 nan 8.290 nan 0.000 0.405 59 F N 0.647 120.569 119.950 -0.046 0.000 2.120 59 F HA -0.306 4.221 4.527 0.000 0.000 0.300 59 F C 2.723 178.514 175.800 -0.014 0.000 1.095 59 F CA 1.979 59.982 58.000 0.005 0.000 1.249 59 F CB -0.270 38.831 39.000 0.169 0.000 0.995 59 F HN 0.153 nan 8.300 nan 0.000 0.480 60 S N -0.082 115.791 115.700 0.289 0.000 2.380 60 S HA -0.217 4.253 4.470 -0.000 0.000 0.217 60 S C 2.092 176.656 174.600 -0.060 0.000 1.036 60 S CA 2.109 60.400 58.200 0.152 0.000 1.050 60 S CB -1.010 62.237 63.200 0.079 0.000 1.016 60 S HN 0.217 nan 8.310 nan 0.000 0.419 61 V N 1.378 121.150 119.914 -0.237 0.000 2.311 61 V HA -0.356 3.764 4.120 -0.000 0.000 0.259 61 V C 2.629 178.711 176.094 -0.020 0.000 1.086 61 V CA 2.248 64.460 62.300 -0.147 0.000 1.078 61 V CB -1.379 30.162 31.823 -0.471 0.000 0.668 61 V HN 0.731 nan 8.190 nan 0.000 0.452 62 C N -0.828 118.377 119.300 -0.157 0.000 3.688 62 C HA -0.101 4.359 4.460 -0.000 0.000 0.294 62 C C 2.797 177.693 174.990 -0.157 0.000 1.278 62 C CA 0.731 59.649 59.018 -0.166 0.000 1.778 62 C CB -1.118 26.458 27.740 -0.273 0.000 2.148 62 C HN 0.568 nan 8.230 nan 0.000 0.473 63 Q N 1.014 120.634 119.800 -0.299 0.000 2.325 63 Q HA -0.199 4.141 4.340 -0.000 0.000 0.211 63 Q C 1.857 177.804 176.000 -0.087 0.000 0.988 63 Q CA 1.390 57.057 55.803 -0.228 0.000 0.887 63 Q CB -0.662 27.862 28.738 -0.357 0.000 0.915 63 Q HN 0.752 nan 8.270 nan 0.000 0.440 64 E N 0.287 120.444 120.200 -0.071 0.000 2.021 64 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 64 E C 0.823 177.374 176.600 -0.082 0.000 0.971 64 E CA 0.418 56.774 56.400 -0.073 0.000 0.825 64 E CB -0.257 29.387 29.700 -0.094 0.000 0.788 64 E HN 0.327 nan 8.360 nan 0.000 0.460 65 Y N 2.333 122.582 120.300 -0.086 0.000 2.766 65 Y HA -0.060 4.490 4.550 0.000 0.000 0.341 65 Y C -0.020 175.836 175.900 -0.074 0.000 1.217 65 Y CA 0.912 58.964 58.100 -0.079 0.000 1.289 65 Y CB -0.813 37.595 38.460 -0.087 0.000 1.060 65 Y HN 0.185 nan 8.280 nan 0.000 0.496 66 N N 0.093 118.819 118.700 0.042 0.000 2.708 66 N HA -0.216 4.524 4.740 -0.000 0.000 0.255 66 N C -1.097 174.414 175.510 0.000 0.000 1.046 66 N CA 0.646 53.703 53.050 0.011 0.000 0.715 66 N CB -1.553 36.942 38.487 0.013 0.000 0.895 66 N HN 0.378 nan 8.380 nan 0.000 0.545 67 L N 0.333 121.539 121.223 -0.029 0.000 2.334 67 L HA 0.365 4.705 4.340 -0.000 0.000 0.272 67 L C 0.849 177.680 176.870 -0.065 0.000 1.020 67 L CA -0.930 53.881 54.840 -0.049 0.000 0.812 67 L CB 1.173 43.188 42.059 -0.073 0.000 1.264 67 L HN 0.013 nan 8.230 nan 0.000 0.439 68 E N 2.918 123.089 120.200 -0.049 0.000 2.418 68 E HA 0.009 4.359 4.350 -0.000 0.000 0.261 68 E C -1.596 174.952 176.600 -0.087 0.000 1.070 68 E CA -1.012 55.364 56.400 -0.041 0.000 0.931 68 E CB 0.155 29.843 29.700 -0.019 0.000 0.954 68 E HN 0.334 nan 8.360 nan 0.000 0.439 69 P HA -0.234 nan 4.420 nan 0.000 0.215 69 P C 0.511 177.746 177.300 -0.108 0.000 1.153 69 P CA 1.230 64.240 63.100 -0.150 0.000 0.853 69 P CB 0.256 31.856 31.700 -0.166 0.000 0.788 70 N N 0.082 118.745 118.700 -0.062 0.000 2.069 70 N HA -0.136 4.604 4.740 -0.000 0.000 0.196 70 N C 1.931 177.404 175.510 -0.061 0.000 1.024 70 N CA 1.177 54.198 53.050 -0.048 0.000 0.869 70 N CB -1.204 37.268 38.487 -0.026 0.000 1.035 70 N HN 0.016 nan 8.380 nan 0.000 0.434 71 V N 0.807 120.678 119.914 -0.071 0.000 2.324 71 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 71 V C 2.387 178.431 176.094 -0.084 0.000 1.060 71 V CA 1.349 63.604 62.300 -0.075 0.000 1.042 71 V CB -0.418 31.354 31.823 -0.083 0.000 0.650 71 V HN 0.107 nan 8.190 nan 0.000 0.450 72 V N 0.095 119.942 119.914 -0.110 0.000 2.379 72 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 72 V C 2.682 178.745 176.094 -0.053 0.000 1.044 72 V CA 1.668 63.907 62.300 -0.103 0.000 1.036 72 V CB -1.228 30.493 31.823 -0.170 0.000 0.664 72 V HN 0.535 nan 8.190 nan 0.000 0.453 73 A N 0.051 122.837 122.820 -0.056 0.000 1.908 73 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 73 A C 2.180 179.752 177.584 -0.020 0.000 1.181 73 A CA 2.260 54.278 52.037 -0.032 0.000 0.627 73 A CB -0.524 18.451 19.000 -0.041 0.000 0.818 73 A HN 0.441 nan 8.150 nan 0.000 0.445 74 L N -0.653 120.550 121.223 -0.034 0.000 2.068 74 L HA 0.157 4.497 4.340 -0.000 0.000 0.204 74 L C 2.697 179.559 176.870 -0.014 0.000 1.076 74 L CA 1.973 56.795 54.840 -0.030 0.000 0.753 74 L CB -0.989 41.043 42.059 -0.046 0.000 0.910 74 L HN 0.318 nan 8.230 nan 0.000 0.439 75 A N -0.418 122.389 122.820 -0.021 0.000 1.948 75 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 75 A C 2.280 179.875 177.584 0.019 0.000 1.177 75 A CA 2.194 54.225 52.037 -0.011 0.000 0.636 75 A CB -0.931 18.053 19.000 -0.028 0.000 0.815 75 A HN 0.513 nan 8.150 nan 0.000 0.449 76 L N -0.352 120.888 121.223 0.028 0.000 2.156 76 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 76 L C 2.605 179.519 176.870 0.073 0.000 1.095 76 L CA 1.227 56.103 54.840 0.061 0.000 0.770 76 L CB -0.531 41.567 42.059 0.065 0.000 0.914 76 L HN 0.591 nan 8.230 nan 0.000 0.439 77 N N 0.939 119.672 118.700 0.055 0.000 2.142 77 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 77 N C 1.949 177.506 175.510 0.078 0.000 1.023 77 N CA 1.273 54.366 53.050 0.072 0.000 0.852 77 N CB 0.055 38.577 38.487 0.059 0.000 0.998 77 N HN 0.292 nan 8.380 nan 0.000 0.424 78 L N 0.557 121.813 121.223 0.056 0.000 2.017 78 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 78 L C 2.596 179.505 176.870 0.065 0.000 1.073 78 L CA 0.662 55.531 54.840 0.049 0.000 0.745 78 L CB -0.548 41.522 42.059 0.017 0.000 0.894 78 L HN 0.176 nan 8.230 nan 0.000 0.432 79 L N 0.142 121.412 121.223 0.078 0.000 2.012 79 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 79 L C 1.725 178.687 176.870 0.154 0.000 1.073 79 L CA 2.092 57.004 54.840 0.119 0.000 0.748 79 L CB -0.520 41.614 42.059 0.125 0.000 0.891 79 L HN 0.194 nan 8.230 nan 0.000 0.431 80 D N -1.475 119.012 120.400 0.144 0.000 2.277 80 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 80 D C 2.202 178.555 176.300 0.088 0.000 0.962 80 D CA 0.667 54.752 54.000 0.141 0.000 0.865 80 D CB 0.081 40.971 40.800 0.151 0.000 0.939 80 D HN 0.268 nan 8.370 nan 0.000 0.510 81 R N -0.226 120.322 120.500 0.080 0.000 2.119 81 R HA 0.027 4.367 4.340 -0.000 0.000 0.222 81 R C 1.867 178.198 176.300 0.051 0.000 1.088 81 R CA 0.273 56.406 56.100 0.055 0.000 0.984 81 R CB -0.097 30.243 30.300 0.068 0.000 0.884 81 R HN 0.139 nan 8.270 nan 0.000 0.447 82 L N 1.041 122.305 121.223 0.069 0.000 2.056 82 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 82 L C 1.624 178.553 176.870 0.098 0.000 1.078 82 L CA 1.696 56.579 54.840 0.072 0.000 0.749 82 L CB -0.303 41.800 42.059 0.073 0.000 0.901 82 L HN 0.133 nan 8.230 nan 0.000 0.433 83 L N -0.751 120.538 121.223 0.110 0.000 2.633 83 L HA -0.138 4.202 4.340 -0.000 0.000 0.235 83 L C 1.841 178.795 176.870 0.140 0.000 1.163 83 L CA 0.071 54.978 54.840 0.111 0.000 0.859 83 L CB -0.367 41.739 42.059 0.078 0.000 0.973 83 L HN 0.316 nan 8.230 nan 0.000 0.451 84 L N -0.257 121.013 121.223 0.079 0.000 2.477 84 L HA 0.062 4.402 4.340 -0.000 0.000 0.220 84 L C 1.651 178.465 176.870 -0.093 0.000 1.106 84 L CA 1.116 55.937 54.840 -0.031 0.000 0.851 84 L CB 0.264 42.287 42.059 -0.061 0.000 0.994 84 L HN 0.256 nan 8.230 nan 0.000 0.462 85 I N -5.483 115.146 120.570 0.099 0.000 4.557 85 I HA 0.275 4.445 4.170 -0.000 0.000 0.333 85 I C 0.319 176.628 176.117 0.320 0.000 1.332 85 I CA -0.347 61.016 61.300 0.106 0.000 1.240 85 I CB 0.352 38.371 38.000 0.032 0.000 1.312 85 I HN -0.124 nan 8.210 nan 0.000 0.457 86 K N 2.483 123.080 120.400 0.328 0.000 2.471 86 K HA 0.434 4.754 4.320 -0.000 0.000 0.252 86 K C -0.949 175.644 176.600 -0.011 0.000 0.938 86 K CA -0.476 55.906 56.287 0.158 0.000 0.796 86 K CB 1.898 34.445 32.500 0.077 0.000 1.161 86 K HN 0.149 nan 8.250 nan 0.000 0.425 87 Q N 2.545 122.213 119.800 -0.220 0.000 2.296 87 Q HA 0.206 4.546 4.340 -0.000 0.000 0.263 87 Q C -0.663 175.233 176.000 -0.173 0.000 1.026 87 Q CA -0.441 55.132 55.803 -0.383 0.000 0.912 87 Q CB 1.521 29.971 28.738 -0.479 0.000 1.198 87 Q HN 0.268 nan 8.270 nan 0.000 0.407 88 V N 2.673 122.500 119.914 -0.146 0.000 2.435 88 V HA 0.220 4.340 4.120 -0.000 0.000 0.290 88 V C 0.361 176.398 176.094 -0.095 0.000 1.030 88 V CA -0.581 61.681 62.300 -0.062 0.000 0.881 88 V CB 1.621 33.453 31.823 0.015 0.000 0.983 88 V HN 0.901 nan 8.190 nan 0.000 0.445 89 S N 4.036 119.727 115.700 -0.015 0.000 2.614 89 S HA 0.244 4.714 4.470 -0.000 0.000 0.265 89 S C 1.070 175.646 174.600 -0.039 0.000 1.303 89 S CA -0.138 58.040 58.200 -0.036 0.000 1.000 89 S CB 0.969 64.168 63.200 -0.001 0.000 0.935 89 S HN 0.756 nan 8.310 nan 0.000 0.551 90 K N 0.596 120.957 120.400 -0.065 0.000 2.057 90 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 90 K C 2.151 178.746 176.600 -0.008 0.000 1.050 90 K CA 1.610 57.880 56.287 -0.029 0.000 0.935 90 K CB -0.386 32.090 32.500 -0.041 0.000 0.715 90 K HN 0.874 nan 8.250 nan 0.000 0.439 91 E N -0.489 119.638 120.200 -0.122 0.000 2.209 91 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 91 E C 0.692 177.127 176.600 -0.274 0.000 0.993 91 E CA 1.433 57.681 56.400 -0.253 0.000 0.819 91 E CB 0.047 29.480 29.700 -0.446 0.000 0.745 91 E HN 0.569 nan 8.360 nan 0.000 0.477 92 H N -1.727 117.382 119.070 0.065 0.000 2.893 92 H HA 0.168 4.724 4.556 0.000 0.000 0.270 92 H C 0.976 176.381 175.328 0.129 0.000 1.095 92 H CA -0.244 55.840 56.048 0.060 0.000 1.186 92 H CB 0.233 30.008 29.762 0.021 0.000 1.562 92 H HN 0.157 nan 8.280 nan 0.000 0.536 93 F N 1.990 121.976 119.950 0.060 0.000 2.025 93 F HA -0.372 4.155 4.527 -0.000 0.000 0.297 93 F C 2.649 178.469 175.800 0.034 0.000 1.132 93 F CA 1.618 59.645 58.000 0.046 0.000 1.191 93 F CB 0.112 39.131 39.000 0.031 0.000 0.963 93 F HN 0.203 nan 8.300 nan 0.000 0.481 94 Q N 0.860 120.694 119.800 0.056 0.000 2.029 94 Q HA -0.362 3.978 4.340 -0.000 0.000 0.209 94 Q C 2.270 178.240 176.000 -0.050 0.000 0.999 94 Q CA 2.609 58.344 55.803 -0.113 0.000 0.857 94 Q CB -0.409 28.235 28.738 -0.156 0.000 0.926 94 Q HN 0.424 nan 8.270 nan 0.000 0.415 95 K N -0.907 119.439 120.400 -0.090 0.000 2.113 95 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 95 K C 1.927 178.346 176.600 -0.302 0.000 1.047 95 K CA 1.914 57.881 56.287 -0.534 0.000 0.928 95 K CB -0.172 31.974 32.500 -0.591 0.000 0.716 95 K HN 0.273 nan 8.250 nan 0.000 0.446 96 T N -0.172 114.326 114.554 -0.093 0.000 2.708 96 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 96 T C 1.774 176.471 174.700 -0.006 0.000 1.037 96 T CA 1.463 63.551 62.100 -0.020 0.000 1.146 96 T CB -0.590 68.348 68.868 0.117 0.000 0.865 96 T HN 0.555 nan 8.240 nan 0.000 0.435 97 G N 0.869 109.665 108.800 -0.006 0.000 2.462 97 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 97 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 97 G C 1.847 176.816 174.900 0.116 0.000 1.121 97 G CA 1.113 46.234 45.100 0.035 0.000 0.758 97 G HN 0.496 nan 8.290 nan 0.000 0.559 98 S N 1.050 116.833 115.700 0.138 0.000 2.355 98 S HA 0.045 4.515 4.470 -0.000 0.000 0.222 98 S C 2.825 177.444 174.600 0.032 0.000 1.031 98 S CA 1.043 59.345 58.200 0.171 0.000 0.993 98 S CB -0.410 62.921 63.200 0.219 0.000 0.859 98 S HN 0.569 nan 8.310 nan 0.000 0.453 99 A N 0.751 123.540 122.820 -0.050 0.000 1.940 99 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 99 A C 2.392 179.949 177.584 -0.046 0.000 1.176 99 A CA 1.676 53.672 52.037 -0.068 0.000 0.631 99 A CB -1.360 17.580 19.000 -0.100 0.000 0.814 99 A HN 0.621 nan 8.150 nan 0.000 0.446 100 C N -1.455 117.831 119.300 -0.023 0.000 2.429 100 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 100 C C 2.494 177.468 174.990 -0.027 0.000 1.262 100 C CA 1.006 60.012 59.018 -0.019 0.000 1.733 100 C CB -1.430 26.315 27.740 0.008 0.000 2.010 100 C HN 0.591 nan 8.230 nan 0.000 0.483 101 L N 0.197 121.407 121.223 -0.021 0.000 2.017 101 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 101 L C 2.310 179.147 176.870 -0.055 0.000 1.073 101 L CA 1.565 56.377 54.840 -0.047 0.000 0.745 101 L CB -1.183 40.842 42.059 -0.057 0.000 0.894 101 L HN 0.245 nan 8.230 nan 0.000 0.432 102 L N -1.203 119.995 121.223 -0.042 0.000 1.943 102 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 102 L C 2.474 179.313 176.870 -0.052 0.000 1.074 102 L CA 1.879 56.692 54.840 -0.046 0.000 0.759 102 L CB -0.923 41.116 42.059 -0.033 0.000 0.888 102 L HN 0.064 nan 8.230 nan 0.000 0.433 103 V N 0.442 120.320 119.914 -0.058 0.000 2.250 103 V HA -0.393 3.727 4.120 -0.000 0.000 0.250 103 V C 2.819 178.882 176.094 -0.052 0.000 1.060 103 V CA 2.052 64.313 62.300 -0.066 0.000 1.030 103 V CB -1.649 30.120 31.823 -0.089 0.000 0.643 103 V HN 0.681 nan 8.190 nan 0.000 0.445 104 A N 0.633 123.423 122.820 -0.049 0.000 1.917 104 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 104 A C 2.512 180.067 177.584 -0.048 0.000 1.182 104 A CA 2.734 54.743 52.037 -0.046 0.000 0.633 104 A CB -0.768 18.204 19.000 -0.047 0.000 0.819 104 A HN 0.747 nan 8.150 nan 0.000 0.448 105 S N -0.693 114.975 115.700 -0.053 0.000 2.436 105 S HA -0.036 4.434 4.470 -0.000 0.000 0.228 105 S C 1.735 176.311 174.600 -0.039 0.000 1.014 105 S CA 1.082 59.252 58.200 -0.052 0.000 0.950 105 S CB -0.262 62.899 63.200 -0.065 0.000 0.784 105 S HN 0.577 nan 8.310 nan 0.000 0.504 106 K N 0.771 121.149 120.400 -0.036 0.000 2.280 106 K HA 0.154 4.474 4.320 -0.000 0.000 0.202 106 K C 1.616 178.207 176.600 -0.016 0.000 1.047 106 K CA 1.019 57.292 56.287 -0.024 0.000 0.942 106 K CB -0.271 32.216 32.500 -0.022 0.000 0.739 106 K HN 0.407 nan 8.250 nan 0.000 0.457 107 L N -0.323 120.887 121.223 -0.021 0.000 2.513 107 L HA 0.061 4.401 4.340 -0.000 0.000 0.222 107 L C 1.692 178.550 176.870 -0.020 0.000 1.096 107 L CA 0.226 55.056 54.840 -0.016 0.000 0.857 107 L CB 0.286 42.333 42.059 -0.020 0.000 1.026 107 L HN 0.027 nan 8.230 nan 0.000 0.469 108 R N -1.206 119.279 120.500 -0.026 0.000 2.568 108 R HA 0.219 4.559 4.340 -0.000 0.000 0.254 108 R C 0.608 176.893 176.300 -0.025 0.000 0.925 108 R CA 0.230 56.314 56.100 -0.026 0.000 1.025 108 R CB 0.551 30.831 30.300 -0.033 0.000 1.428 108 R HN 0.191 nan 8.270 nan 0.000 0.573 109 S N 0.342 116.026 115.700 -0.028 0.000 2.565 109 S HA 0.341 4.811 4.470 -0.000 0.000 0.290 109 S C 1.055 175.643 174.600 -0.019 0.000 1.150 109 S CA -0.636 57.549 58.200 -0.026 0.000 1.058 109 S CB 1.783 64.964 63.200 -0.033 0.000 1.032 109 S HN -0.092 nan 8.310 nan 0.000 0.510 110 L N 1.704 122.918 121.223 -0.016 0.000 2.201 110 L HA 0.076 4.416 4.340 -0.000 0.000 0.212 110 L C 1.901 178.763 176.870 -0.013 0.000 1.105 110 L CA 1.225 56.058 54.840 -0.012 0.000 0.775 110 L CB -1.124 40.928 42.059 -0.010 0.000 0.913 110 L HN 0.975 nan 8.230 nan 0.000 0.440 111 T N -2.149 112.395 114.554 -0.016 0.000 3.315 111 T HA 0.331 4.681 4.350 -0.000 0.000 0.275 111 T C -2.468 172.214 174.700 -0.029 0.000 1.598 111 T CA -1.815 60.275 62.100 -0.018 0.000 1.368 111 T CB -0.482 68.379 68.868 -0.012 0.000 1.079 111 T HN -0.029 nan 8.240 nan 0.000 0.703 112 P HA 0.062 nan 4.420 nan 0.000 0.260 112 P C 0.504 177.768 177.300 -0.060 0.000 1.185 112 P CA -0.291 62.784 63.100 -0.042 0.000 0.763 112 P CB 0.669 32.350 31.700 -0.031 0.000 0.776 113 I N 2.906 123.421 120.570 -0.091 0.000 2.872 113 I HA -0.063 4.107 4.170 -0.000 0.000 0.291 113 I C 0.891 176.936 176.117 -0.120 0.000 1.216 113 I CA 0.273 61.483 61.300 -0.150 0.000 1.424 113 I CB 0.726 38.585 38.000 -0.235 0.000 1.351 113 I HN 0.443 nan 8.210 nan 0.000 0.592 114 S N 3.518 119.140 115.700 -0.129 0.000 2.646 114 S HA 0.223 4.693 4.470 -0.000 0.000 0.276 114 S C 1.139 175.712 174.600 -0.045 0.000 1.222 114 S CA -0.078 58.081 58.200 -0.069 0.000 1.014 114 S CB 1.569 64.741 63.200 -0.047 0.000 0.991 114 S HN 0.801 nan 8.310 nan 0.000 0.533 115 T N 0.497 115.052 114.554 0.001 0.000 2.622 115 T HA -0.220 4.130 4.350 -0.000 0.000 0.266 115 T C 2.103 176.843 174.700 0.067 0.000 1.047 115 T CA 1.915 64.044 62.100 0.049 0.000 1.159 115 T CB -1.728 67.174 68.868 0.058 0.000 0.863 115 T HN 0.934 nan 8.240 nan 0.000 0.422 116 S N 1.865 117.596 115.700 0.051 0.000 2.380 116 S HA -0.220 4.250 4.470 -0.000 0.000 0.229 116 S C 2.360 177.011 174.600 0.085 0.000 1.043 116 S CA 1.693 59.933 58.200 0.067 0.000 1.038 116 S CB -1.320 61.913 63.200 0.054 0.000 0.872 116 S HN 0.595 nan 8.310 nan 0.000 0.456 117 S N 1.556 117.265 115.700 0.015 0.000 2.370 117 S HA -0.032 4.438 4.470 -0.000 0.000 0.226 117 S C 1.823 176.423 174.600 0.001 0.000 1.033 117 S CA 1.396 59.568 58.200 -0.048 0.000 1.011 117 S CB -0.643 62.398 63.200 -0.265 0.000 0.852 117 S HN 0.560 nan 8.310 nan 0.000 0.457 118 L N 0.612 121.837 121.223 0.003 0.000 1.988 118 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 118 L C 2.852 179.848 176.870 0.211 0.000 1.071 118 L CA 1.318 56.237 54.840 0.131 0.000 0.744 118 L CB -0.851 41.316 42.059 0.179 0.000 0.893 118 L HN 0.410 nan 8.230 nan 0.000 0.433 119 C N -1.120 118.258 119.300 0.129 0.000 2.398 119 C HA -0.262 4.198 4.460 -0.000 0.000 0.279 119 C C 2.679 177.589 174.990 -0.133 0.000 1.250 119 C CA 0.773 59.691 59.018 -0.166 0.000 1.786 119 C CB -0.982 26.706 27.740 -0.085 0.000 2.018 119 C HN 0.511 nan 8.230 nan 0.000 0.494 120 Y N 2.052 122.333 120.300 -0.032 0.000 2.060 120 Y HA -0.100 4.450 4.550 -0.000 0.000 0.276 120 Y C 2.513 178.458 175.900 0.076 0.000 1.127 120 Y CA 1.713 59.824 58.100 0.019 0.000 1.104 120 Y CB -1.023 37.483 38.460 0.077 0.000 0.983 120 Y HN 0.184 nan 8.280 nan 0.000 0.483 121 A N 0.418 123.581 122.820 0.571 0.000 2.139 121 A HA -0.104 4.216 4.320 -0.000 0.000 0.221 121 A C 1.994 179.843 177.584 0.441 0.000 1.159 121 A CA 1.573 53.945 52.037 0.558 0.000 0.662 121 A CB -1.467 17.899 19.000 0.609 0.000 0.796 121 A HN 0.633 nan 8.150 nan 0.000 0.463 122 A N -1.822 121.128 122.820 0.216 0.000 2.359 122 A HA 0.528 4.848 4.320 -0.000 0.000 0.240 122 A C 1.397 178.851 177.584 -0.217 0.000 1.306 122 A CA 0.948 52.968 52.037 -0.030 0.000 0.898 122 A CB -1.139 17.699 19.000 -0.270 0.000 0.956 122 A HN 2.005 nan 8.150 nan 0.000 0.497 123 A N -0.626 122.091 122.820 -0.172 0.000 2.861 123 A HA -0.268 4.052 4.320 -0.000 0.000 0.261 123 A C 0.871 178.295 177.584 -0.266 0.000 1.351 123 A CA 1.839 53.745 52.037 -0.219 0.000 0.904 123 A CB -2.410 16.491 19.000 -0.164 0.000 1.076 123 A HN 1.683 nan 8.150 nan 0.000 0.729 124 D N -2.209 117.991 120.400 -0.333 0.000 2.983 124 D HA -0.231 4.409 4.640 -0.000 0.000 0.225 124 D C 1.058 177.173 176.300 -0.308 0.000 1.174 124 D CA 2.387 56.191 54.000 -0.326 0.000 0.831 124 D CB -1.426 39.232 40.800 -0.236 0.000 1.104 124 D HN 1.566 nan 8.370 nan 0.000 0.421 125 S N -1.147 114.345 115.700 -0.346 0.000 2.442 125 S HA 0.014 4.484 4.470 -0.000 0.000 0.236 125 S C 0.765 175.317 174.600 -0.081 0.000 1.007 125 S CA 0.857 58.948 58.200 -0.180 0.000 0.965 125 S CB -0.475 62.663 63.200 -0.103 0.000 0.773 125 S HN 0.529 nan 8.310 nan 0.000 0.504 126 F N 0.120 120.076 119.950 0.010 0.000 2.588 126 F HA 0.832 5.359 4.527 -0.000 0.000 0.314 126 F C -0.145 175.671 175.800 0.026 0.000 1.069 126 F CA -1.860 56.158 58.000 0.030 0.000 0.931 126 F CB 1.117 40.146 39.000 0.048 0.000 1.260 126 F HN -0.091 nan 8.300 nan 0.000 0.465 127 S N 1.277 117.123 115.700 0.243 0.000 2.585 127 S HA 0.207 4.677 4.470 -0.000 0.000 0.273 127 S C 1.451 176.183 174.600 0.219 0.000 1.339 127 S CA -0.242 58.051 58.200 0.156 0.000 1.028 127 S CB 0.792 64.058 63.200 0.110 0.000 0.906 127 S HN 0.965 nan 8.310 nan 0.000 0.528 128 R N 1.846 122.428 120.500 0.136 0.000 2.091 128 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 128 R C 1.854 178.220 176.300 0.109 0.000 1.136 128 R CA 1.601 57.781 56.100 0.134 0.000 0.959 128 R CB -0.333 30.017 30.300 0.084 0.000 0.856 128 R HN 0.666 nan 8.270 nan 0.000 0.437 129 Q N 0.934 120.783 119.800 0.082 0.000 2.020 129 Q HA -0.186 4.153 4.340 -0.000 0.000 0.202 129 Q C 1.909 177.936 176.000 0.045 0.000 0.982 129 Q CA 2.010 57.845 55.803 0.053 0.000 0.838 129 Q CB -0.208 28.555 28.738 0.041 0.000 0.899 129 Q HN 0.563 nan 8.270 nan 0.000 0.423 130 E N 0.275 120.515 120.200 0.066 0.000 2.160 130 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 130 E C 1.946 178.525 176.600 -0.036 0.000 0.991 130 E CA 0.892 57.309 56.400 0.028 0.000 0.810 130 E CB -0.133 29.618 29.700 0.086 0.000 0.742 130 E HN 0.109 nan 8.360 nan 0.000 0.466 131 L N 0.776 122.013 121.223 0.024 0.000 2.109 131 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 131 L C 1.945 178.778 176.870 -0.061 0.000 1.086 131 L CA 1.369 56.157 54.840 -0.088 0.000 0.760 131 L CB -0.112 42.005 42.059 0.097 0.000 0.910 131 L HN 0.092 nan 8.230 nan 0.000 0.437 132 I N -0.266 120.300 120.570 -0.008 0.000 2.315 132 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 132 I C 1.724 177.818 176.117 -0.038 0.000 1.117 132 I CA 1.257 62.548 61.300 -0.015 0.000 1.404 132 I CB -0.464 37.542 38.000 0.010 0.000 1.071 132 I HN 0.308 nan 8.210 nan 0.000 0.419 133 D N 0.267 120.642 120.400 -0.042 0.000 2.269 133 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 133 D C 2.122 178.373 176.300 -0.081 0.000 0.963 133 D CA 0.802 54.771 54.000 -0.051 0.000 0.864 133 D CB -0.034 40.738 40.800 -0.046 0.000 0.936 133 D HN 0.375 nan 8.370 nan 0.000 0.505 134 Q N 0.522 120.257 119.800 -0.109 0.000 2.269 134 Q HA -0.046 4.294 4.340 -0.000 0.000 0.201 134 Q C 1.909 177.839 176.000 -0.117 0.000 0.946 134 Q CA 0.392 56.118 55.803 -0.129 0.000 0.877 134 Q CB 0.160 28.790 28.738 -0.180 0.000 0.963 134 Q HN 0.479 nan 8.270 nan 0.000 0.472 135 E N 1.137 121.271 120.200 -0.111 0.000 2.072 135 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 135 E C 1.937 178.441 176.600 -0.160 0.000 0.985 135 E CA 0.923 57.248 56.400 -0.126 0.000 0.801 135 E CB 0.157 29.794 29.700 -0.105 0.000 0.750 135 E HN 0.121 nan 8.360 nan 0.000 0.452 136 K N 0.499 120.829 120.400 -0.118 0.000 2.057 136 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 136 K C 2.191 178.724 176.600 -0.112 0.000 1.049 136 K CA 1.364 57.587 56.287 -0.106 0.000 0.931 136 K CB 0.011 32.492 32.500 -0.032 0.000 0.714 136 K HN 0.021 nan 8.250 nan 0.000 0.440 137 E N 0.934 121.079 120.200 -0.091 0.000 2.031 137 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 137 E C 2.059 178.604 176.600 -0.091 0.000 0.994 137 E CA 1.050 57.406 56.400 -0.074 0.000 0.800 137 E CB -0.262 29.395 29.700 -0.072 0.000 0.752 137 E HN 0.274 nan 8.360 nan 0.000 0.447 138 L N 1.062 122.216 121.223 -0.115 0.000 2.042 138 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 138 L C 2.352 179.115 176.870 -0.179 0.000 1.076 138 L CA 1.552 56.322 54.840 -0.117 0.000 0.749 138 L CB -0.646 41.343 42.059 -0.116 0.000 0.893 138 L HN 0.117 nan 8.230 nan 0.000 0.432 139 L N -0.859 120.178 121.223 -0.310 0.000 2.083 139 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 139 L C 2.532 179.171 176.870 -0.385 0.000 1.083 139 L CA 1.397 55.893 54.840 -0.574 0.000 0.752 139 L CB -0.707 40.679 42.059 -1.122 0.000 0.899 139 L HN 0.374 nan 8.230 nan 0.000 0.433 140 E N 0.090 120.188 120.200 -0.170 0.000 2.072 140 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 140 E C 2.157 178.769 176.600 0.020 0.000 0.985 140 E CA 0.740 57.145 56.400 0.009 0.000 0.801 140 E CB 0.059 29.784 29.700 0.041 0.000 0.750 140 E HN 0.340 nan 8.360 nan 0.000 0.452 141 K N 0.637 121.030 120.400 -0.011 0.000 2.148 141 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 141 K C 2.002 178.611 176.600 0.015 0.000 1.050 141 K CA 0.744 57.037 56.287 0.010 0.000 0.942 141 K CB -0.059 32.445 32.500 0.008 0.000 0.724 141 K HN 0.218 nan 8.250 nan 0.000 0.446 142 L N 0.482 121.701 121.223 -0.007 0.000 2.592 142 L HA 0.174 4.514 4.340 -0.000 0.000 0.227 142 L C 0.428 177.329 176.870 0.053 0.000 1.127 142 L CA -0.054 54.793 54.840 0.012 0.000 0.884 142 L CB -0.300 41.753 42.059 -0.010 0.000 1.065 142 L HN 0.069 nan 8.230 nan 0.000 0.457 143 A N -0.501 122.371 122.820 0.087 0.000 2.560 143 A HA -0.241 4.079 4.320 -0.000 0.000 0.299 143 A C 0.394 178.192 177.584 0.357 0.000 1.484 143 A CA 0.794 52.970 52.037 0.231 0.000 0.749 143 A CB -2.405 16.691 19.000 0.158 0.000 1.072 143 A HN 0.687 nan 8.150 nan 0.000 0.426 144 W N -2.481 118.829 121.300 0.017 0.000 3.572 144 W HA -0.269 4.391 4.660 0.000 0.000 0.298 144 W C 0.839 177.373 176.519 0.026 0.000 1.113 144 W CA 1.372 58.727 57.345 0.018 0.000 0.657 144 W CB -1.592 27.875 29.460 0.012 0.000 2.150 144 W HN 0.841 nan 8.180 nan 0.000 1.471 145 R N 1.539 122.143 120.500 0.174 0.000 3.266 145 R HA 0.252 4.592 4.340 -0.000 0.000 0.224 145 R C 1.350 177.713 176.300 0.105 0.000 1.525 145 R CA 0.956 57.143 56.100 0.144 0.000 1.364 145 R CB 0.004 30.383 30.300 0.131 0.000 1.276 145 R HN 0.209 nan 8.270 nan 0.000 0.660 146 T N -1.907 112.695 114.554 0.079 0.000 3.022 146 T HA 0.186 4.536 4.350 -0.000 0.000 0.250 146 T C 0.538 175.247 174.700 0.015 0.000 1.060 146 T CA -0.214 61.904 62.100 0.030 0.000 1.013 146 T CB 0.441 69.301 68.868 -0.012 0.000 0.982 146 T HN 0.184 nan 8.240 nan 0.000 0.508 147 E N 1.390 121.600 120.200 0.017 0.000 2.283 147 E HA 0.753 5.103 4.350 -0.000 0.000 0.271 147 E C -0.712 175.772 176.600 -0.193 0.000 1.031 147 E CA -0.372 55.988 56.400 -0.066 0.000 0.868 147 E CB 1.898 31.563 29.700 -0.059 0.000 1.094 147 E HN 0.513 nan 8.360 nan 0.000 0.401 148 A N 1.428 124.002 122.820 -0.410 0.000 2.594 148 A HA 0.414 4.734 4.320 -0.000 0.000 0.295 148 A C -1.023 176.099 177.584 -0.770 0.000 1.071 148 A CA -0.668 50.746 52.037 -1.038 0.000 0.685 148 A CB 1.082 19.705 19.000 -0.627 0.000 1.285 148 A HN 0.279 nan 8.150 nan 0.000 0.405 149 V N 2.488 121.806 119.914 -0.995 0.000 2.479 149 V HA 0.202 4.322 4.120 -0.000 0.000 0.281 149 V C 0.143 176.092 176.094 -0.243 0.000 1.031 149 V CA 0.572 62.629 62.300 -0.405 0.000 1.038 149 V CB -0.003 31.686 31.823 -0.224 0.000 0.981 149 V HN 0.619 nan 8.190 nan 0.000 0.478 150 L N 4.048 125.186 121.223 -0.141 0.000 2.334 150 L HA 0.548 4.888 4.340 -0.000 0.000 0.270 150 L C 1.494 178.351 176.870 -0.023 0.000 1.018 150 L CA -0.522 54.275 54.840 -0.072 0.000 0.811 150 L CB 1.364 43.384 42.059 -0.066 0.000 1.271 150 L HN 0.644 nan 8.230 nan 0.000 0.443 151 A N 0.114 122.930 122.820 -0.007 0.000 1.969 151 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 151 A C 2.058 179.639 177.584 -0.004 0.000 1.169 151 A CA 1.903 53.946 52.037 0.009 0.000 0.635 151 A CB -0.828 18.176 19.000 0.007 0.000 0.810 151 A HN 0.913 nan 8.150 nan 0.000 0.445 152 T N -2.156 112.386 114.554 -0.022 0.000 2.915 152 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 152 T C 1.149 175.860 174.700 0.018 0.000 1.071 152 T CA 1.291 63.370 62.100 -0.034 0.000 1.132 152 T CB -0.373 68.475 68.868 -0.034 0.000 0.878 152 T HN 0.371 nan 8.240 nan 0.000 0.479 153 D N 1.003 121.419 120.400 0.027 0.000 2.310 153 D HA 0.018 4.658 4.640 -0.000 0.000 0.212 153 D C 1.982 178.350 176.300 0.113 0.000 0.965 153 D CA 0.499 54.535 54.000 0.060 0.000 0.879 153 D CB 0.074 40.880 40.800 0.009 0.000 0.921 153 D HN 0.372 nan 8.370 nan 0.000 0.510 154 V N 0.783 120.767 119.914 0.116 0.000 3.125 154 V HA -0.111 4.009 4.120 -0.000 0.000 0.249 154 V C 2.642 178.858 176.094 0.204 0.000 1.113 154 V CA 1.384 63.808 62.300 0.206 0.000 1.106 154 V CB -0.264 31.698 31.823 0.232 0.000 0.768 154 V HN 0.264 nan 8.190 nan 0.000 0.468 155 T N -1.801 112.797 114.554 0.074 0.000 2.721 155 T HA -0.305 4.045 4.350 -0.000 0.000 0.268 155 T C 2.026 176.754 174.700 0.046 0.000 1.038 155 T CA 2.213 64.293 62.100 -0.034 0.000 1.145 155 T CB -0.507 68.197 68.868 -0.274 0.000 0.858 155 T HN 0.392 nan 8.240 nan 0.000 0.459 156 S N 0.547 116.390 115.700 0.239 0.000 2.336 156 S HA -0.062 4.408 4.470 -0.000 0.000 0.214 156 S C 1.569 176.301 174.600 0.219 0.000 1.032 156 S CA 1.213 59.657 58.200 0.407 0.000 1.001 156 S CB -0.893 62.551 63.200 0.408 0.000 0.953 156 S HN 0.559 nan 8.310 nan 0.000 0.430 157 F N 2.213 122.211 119.950 0.081 0.000 2.085 157 F HA -0.184 4.343 4.527 0.000 0.000 0.299 157 F C 1.836 177.586 175.800 -0.084 0.000 1.096 157 F CA 1.896 59.891 58.000 -0.008 0.000 1.227 157 F CB -0.552 38.433 39.000 -0.025 0.000 0.983 157 F HN 0.247 nan 8.300 nan 0.000 0.482 158 L N -0.744 120.362 121.223 -0.195 0.000 2.005 158 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 158 L C 2.428 179.159 176.870 -0.232 0.000 1.072 158 L CA 0.816 55.463 54.840 -0.322 0.000 0.744 158 L CB -0.926 41.082 42.059 -0.084 0.000 0.895 158 L HN 0.205 nan 8.230 nan 0.000 0.433 159 L N -0.235 120.938 121.223 -0.084 0.000 2.263 159 L HA -0.232 4.107 4.340 -0.000 0.000 0.216 159 L C 2.205 179.050 176.870 -0.043 0.000 1.111 159 L CA 1.616 56.442 54.840 -0.024 0.000 0.773 159 L CB -0.480 41.636 42.059 0.094 0.000 0.906 159 L HN 0.183 nan 8.230 nan 0.000 0.439 160 L N -1.492 119.667 121.223 -0.106 0.000 2.162 160 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 160 L C 2.322 179.083 176.870 -0.181 0.000 1.086 160 L CA 0.847 55.621 54.840 -0.110 0.000 0.778 160 L CB -0.178 41.815 42.059 -0.111 0.000 0.928 160 L HN 0.186 nan 8.230 nan 0.000 0.446 161 K N -0.353 119.854 120.400 -0.322 0.000 2.362 161 K HA -0.093 4.227 4.320 -0.000 0.000 0.200 161 K C 1.778 178.265 176.600 -0.189 0.000 1.046 161 K CA 0.795 56.902 56.287 -0.299 0.000 0.952 161 K CB 0.189 32.420 32.500 -0.448 0.000 0.753 161 K HN 0.325 nan 8.250 nan 0.000 0.466 162 L N -0.088 121.037 121.223 -0.163 0.000 2.194 162 L HA -0.007 4.333 4.340 -0.000 0.000 0.197 162 L C 1.216 178.027 176.870 -0.099 0.000 1.106 162 L CA 0.242 55.006 54.840 -0.127 0.000 0.785 162 L CB -0.047 41.932 42.059 -0.133 0.000 0.960 162 L HN -0.197 nan 8.230 nan 0.000 0.465 163 V N 1.852 121.723 119.914 -0.073 0.000 2.085 163 V HA 0.020 4.140 4.120 -0.000 0.000 0.282 163 V C 1.763 177.842 176.094 -0.025 0.000 1.787 163 V CA 0.660 62.940 62.300 -0.034 0.000 1.715 163 V CB -1.214 30.646 31.823 0.061 0.000 1.501 163 V HN 0.602 nan 8.190 nan 0.000 0.506 164 G N 2.638 111.407 108.800 -0.052 0.000 3.376 164 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.310 164 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.310 164 G C 1.016 175.905 174.900 -0.019 0.000 1.137 164 G CA 1.091 46.164 45.100 -0.045 0.000 1.061 164 G HN 0.817 nan 8.290 nan 0.000 1.152 165 G N -1.617 107.181 108.800 -0.004 0.000 2.418 165 G HA2 0.312 4.272 3.960 -0.000 0.000 0.276 165 G HA3 0.312 4.272 3.960 -0.000 0.000 0.276 165 G C 1.304 176.230 174.900 0.044 0.000 1.442 165 G CA 0.977 46.088 45.100 0.019 0.000 1.066 165 G HN 0.562 nan 8.290 nan 0.000 0.553 166 S N -0.618 115.119 115.700 0.062 0.000 2.527 166 S HA 0.061 4.531 4.470 -0.000 0.000 0.227 166 S C 1.038 175.712 174.600 0.123 0.000 1.059 166 S CA 0.138 58.384 58.200 0.077 0.000 0.919 166 S CB 0.018 63.250 63.200 0.053 0.000 0.805 166 S HN 0.752 nan 8.310 nan 0.000 0.500 167 Q N 1.112 121.005 119.800 0.154 0.000 2.330 167 Q HA 0.174 4.514 4.340 -0.000 0.000 0.279 167 Q C -0.056 176.216 176.000 0.452 0.000 1.024 167 Q CA 0.502 56.452 55.803 0.244 0.000 0.900 167 Q CB 0.036 28.944 28.738 0.283 0.000 1.221 167 Q HN 0.445 nan 8.270 nan 0.000 0.396 168 H N -0.166 118.959 119.070 0.093 0.000 4.612 168 H HA -0.225 4.331 4.556 -0.000 0.000 0.096 168 H C 0.788 176.251 175.328 0.226 0.000 0.603 168 H CA 1.273 57.411 56.048 0.150 0.000 1.135 168 H CB -1.508 28.420 29.762 0.276 0.000 0.484 168 H HN 0.605 nan 8.280 nan 0.000 0.715 169 L N 1.640 123.062 121.223 0.332 0.000 2.283 169 L HA -0.192 4.148 4.340 -0.000 0.000 0.217 169 L C 1.470 178.486 176.870 0.245 0.000 1.104 169 L CA 2.422 57.428 54.840 0.276 0.000 0.772 169 L CB -0.195 41.967 42.059 0.171 0.000 0.899 169 L HN 0.432 nan 8.230 nan 0.000 0.439 170 D N -2.211 118.294 120.400 0.175 0.000 2.338 170 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 170 D C 1.792 178.165 176.300 0.122 0.000 0.997 170 D CA 0.644 54.717 54.000 0.121 0.000 0.880 170 D CB 0.056 40.882 40.800 0.044 0.000 0.980 170 D HN 0.394 nan 8.370 nan 0.000 0.509 171 F N 0.423 120.328 119.950 -0.075 0.000 2.098 171 F HA -0.097 4.430 4.527 -0.000 0.000 0.294 171 F C 1.905 177.606 175.800 -0.165 0.000 1.107 171 F CA 1.371 59.231 58.000 -0.234 0.000 1.234 171 F CB -0.490 38.193 39.000 -0.528 0.000 1.002 171 F HN -0.099 nan 8.300 nan 0.000 0.472 172 W N -0.356 121.014 121.300 0.117 0.000 2.388 172 W HA -0.191 4.469 4.660 -0.000 0.000 0.294 172 W C 2.874 179.383 176.519 -0.016 0.000 1.212 172 W CA 1.303 58.657 57.345 0.014 0.000 1.271 172 W CB -0.753 28.801 29.460 0.157 0.000 1.126 172 W HN 0.147 nan 8.180 nan 0.000 0.535 173 H N -0.400 118.784 119.070 0.190 0.000 2.267 173 H HA -0.254 4.302 4.556 -0.000 0.000 0.297 173 H C 2.236 177.591 175.328 0.045 0.000 1.080 173 H CA 2.302 58.417 56.048 0.112 0.000 1.278 173 H CB -0.831 28.993 29.762 0.102 0.000 1.365 173 H HN 0.155 nan 8.280 nan 0.000 0.489 174 H N 0.742 119.884 119.070 0.121 0.000 2.456 174 H HA -0.078 4.478 4.556 -0.000 0.000 0.296 174 H C 1.715 176.973 175.328 -0.116 0.000 1.079 174 H CA 1.303 57.355 56.048 0.006 0.000 1.322 174 H CB 0.431 30.162 29.762 -0.052 0.000 1.388 174 H HN 0.425 nan 8.280 nan 0.000 0.538 175 E N 0.414 120.538 120.200 -0.126 0.000 2.016 175 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 175 E C 2.698 179.252 176.600 -0.077 0.000 0.985 175 E CA 0.766 57.074 56.400 -0.153 0.000 0.802 175 E CB -0.640 28.928 29.700 -0.221 0.000 0.762 175 E HN 0.264 nan 8.360 nan 0.000 0.448 176 V N 2.758 122.662 119.914 -0.017 0.000 2.252 176 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 176 V C 2.011 178.035 176.094 -0.115 0.000 1.056 176 V CA 2.116 64.388 62.300 -0.045 0.000 1.022 176 V CB -0.711 31.081 31.823 -0.052 0.000 0.641 176 V HN 0.201 nan 8.190 nan 0.000 0.445 177 N N -0.092 118.495 118.700 -0.189 0.000 2.205 177 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 177 N C 1.824 177.224 175.510 -0.183 0.000 1.015 177 N CA 1.890 54.823 53.050 -0.195 0.000 0.862 177 N CB -0.574 37.784 38.487 -0.215 0.000 0.986 177 N HN 0.534 nan 8.380 nan 0.000 0.429 178 T N 1.110 115.529 114.554 -0.225 0.000 2.904 178 T HA 0.009 4.359 4.350 -0.000 0.000 0.267 178 T C 1.976 176.628 174.700 -0.080 0.000 1.059 178 T CA 0.277 62.277 62.100 -0.165 0.000 1.137 178 T CB -0.101 68.662 68.868 -0.175 0.000 0.879 178 T HN 0.205 nan 8.240 nan 0.000 0.467 179 L N 1.070 122.246 121.223 -0.078 0.000 2.005 179 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 179 L C 2.242 179.067 176.870 -0.076 0.000 1.072 179 L CA 1.333 56.136 54.840 -0.062 0.000 0.744 179 L CB -0.404 41.637 42.059 -0.030 0.000 0.895 179 L HN 0.134 nan 8.230 nan 0.000 0.433 180 I N 0.621 121.150 120.570 -0.068 0.000 2.145 180 I HA -0.352 3.818 4.170 -0.000 0.000 0.244 180 I C 2.698 178.782 176.117 -0.055 0.000 1.075 180 I CA 2.283 63.550 61.300 -0.056 0.000 1.332 180 I CB -1.882 36.081 38.000 -0.062 0.000 1.033 180 I HN 0.528 nan 8.210 nan 0.000 0.410 181 T N -1.013 113.506 114.554 -0.058 0.000 2.821 181 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 181 T C 1.844 176.506 174.700 -0.062 0.000 1.046 181 T CA 0.978 63.065 62.100 -0.023 0.000 1.139 181 T CB -0.344 68.522 68.868 -0.004 0.000 0.871 181 T HN 0.336 nan 8.240 nan 0.000 0.454 182 K N 1.601 121.873 120.400 -0.213 0.000 2.057 182 K HA 0.134 4.454 4.320 -0.000 0.000 0.207 182 K C 2.805 179.258 176.600 -0.246 0.000 1.049 182 K CA 1.201 57.130 56.287 -0.595 0.000 0.931 182 K CB -0.476 31.615 32.500 -0.682 0.000 0.714 182 K HN 0.454 nan 8.250 nan 0.000 0.440 183 A N 1.397 124.151 122.820 -0.109 0.000 1.972 183 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 183 A C 2.041 179.628 177.584 0.005 0.000 1.169 183 A CA 1.129 53.150 52.037 -0.027 0.000 0.635 183 A CB -0.529 18.464 19.000 -0.013 0.000 0.810 183 A HN 0.162 nan 8.150 nan 0.000 0.446 184 L N -0.641 120.581 121.223 -0.001 0.000 2.291 184 L HA -0.077 4.263 4.340 -0.000 0.000 0.214 184 L C 2.204 179.112 176.870 0.064 0.000 1.120 184 L CA 0.333 55.194 54.840 0.035 0.000 0.799 184 L CB -0.369 41.708 42.059 0.030 0.000 0.925 184 L HN 0.203 nan 8.230 nan 0.000 0.446 185 V N -0.688 119.261 119.914 0.059 0.000 2.720 185 V HA -0.194 3.926 4.120 -0.000 0.000 0.256 185 V C 0.821 176.980 176.094 0.109 0.000 1.082 185 V CA 1.154 63.524 62.300 0.117 0.000 1.101 185 V CB -0.528 31.415 31.823 0.200 0.000 0.693 185 V HN 0.384 nan 8.190 nan 0.000 0.479 186 D N -0.431 120.024 120.400 0.091 0.000 2.313 186 D HA 0.161 4.801 4.640 -0.000 0.000 0.239 186 D C -1.736 174.624 176.300 0.100 0.000 1.142 186 D CA -2.487 51.564 54.000 0.085 0.000 0.847 186 D CB 1.799 42.645 40.800 0.076 0.000 1.082 186 D HN 0.076 nan 8.370 nan 0.000 0.480 187 P HA -0.112 nan 4.420 nan 0.000 0.220 187 P C 1.619 179.021 177.300 0.170 0.000 1.144 187 P CA 0.500 63.718 63.100 0.196 0.000 0.800 187 P CB 0.299 32.188 31.700 0.315 0.000 0.772 188 L N -0.965 120.335 121.223 0.129 0.000 2.056 188 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 188 L C 1.821 178.741 176.870 0.082 0.000 1.078 188 L CA 1.879 56.781 54.840 0.103 0.000 0.749 188 L CB -1.010 41.098 42.059 0.081 0.000 0.901 188 L HN 0.038 nan 8.230 nan 0.000 0.433 189 T N -0.440 114.159 114.554 0.075 0.000 2.737 189 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 189 T C 1.590 176.328 174.700 0.063 0.000 1.040 189 T CA 1.238 63.374 62.100 0.060 0.000 1.142 189 T CB -0.747 68.152 68.868 0.052 0.000 0.861 189 T HN 0.614 nan 8.240 nan 0.000 0.456 190 G N 0.877 109.725 108.800 0.079 0.000 2.564 190 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 190 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 190 G C 1.525 176.465 174.900 0.066 0.000 1.124 190 G CA 0.809 45.957 45.100 0.079 0.000 0.764 190 G HN 0.540 nan 8.290 nan 0.000 0.550 191 S N -0.392 115.344 115.700 0.060 0.000 2.558 191 S HA 0.283 4.753 4.470 -0.000 0.000 0.217 191 S C 0.733 175.355 174.600 0.036 0.000 0.975 191 S CA -0.127 58.099 58.200 0.043 0.000 0.912 191 S CB 0.203 63.429 63.200 0.043 0.000 0.776 191 S HN 0.227 nan 8.310 nan 0.000 0.526 192 L N 1.833 123.081 121.223 0.041 0.000 2.344 192 L HA 0.448 4.788 4.340 -0.000 0.000 0.272 192 L C -2.643 174.251 176.870 0.039 0.000 1.035 192 L CA -2.697 52.164 54.840 0.036 0.000 0.807 192 L CB 0.749 42.830 42.059 0.036 0.000 1.237 192 L HN -0.177 nan 8.230 nan 0.000 0.442 193 P HA 0.017 nan 4.420 nan 0.000 0.269 193 P C 0.067 177.391 177.300 0.040 0.000 1.209 193 P CA 0.007 63.127 63.100 0.034 0.000 0.776 193 P CB 0.909 32.620 31.700 0.018 0.000 0.876 194 A N 2.973 125.818 122.820 0.043 0.000 1.892 194 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 194 A C 2.228 179.846 177.584 0.056 0.000 1.188 194 A CA 2.587 54.648 52.037 0.040 0.000 0.631 194 A CB -1.834 17.181 19.000 0.025 0.000 0.822 194 A HN 0.633 nan 8.150 nan 0.000 0.447 195 S N 0.047 115.782 115.700 0.060 0.000 2.359 195 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 195 S C 1.852 176.518 174.600 0.110 0.000 1.035 195 S CA 1.535 59.807 58.200 0.120 0.000 1.018 195 S CB -0.655 62.599 63.200 0.090 0.000 0.876 195 S HN 0.354 nan 8.310 nan 0.000 0.448 196 I N 2.601 123.214 120.570 0.072 0.000 2.090 196 I HA -0.123 4.047 4.170 -0.000 0.000 0.236 196 I C 2.609 178.755 176.117 0.048 0.000 1.064 196 I CA 1.247 62.582 61.300 0.058 0.000 1.324 196 I CB -1.407 36.619 38.000 0.043 0.000 1.044 196 I HN 0.322 nan 8.210 nan 0.000 0.399 197 I N 0.346 120.941 120.570 0.040 0.000 2.185 197 I HA -0.378 3.792 4.170 -0.000 0.000 0.246 197 I C 2.838 178.968 176.117 0.023 0.000 1.088 197 I CA 1.748 63.065 61.300 0.028 0.000 1.347 197 I CB -0.471 37.544 38.000 0.026 0.000 1.041 197 I HN 0.252 nan 8.210 nan 0.000 0.415 198 S N 0.278 116.000 115.700 0.036 0.000 2.348 198 S HA -0.167 4.303 4.470 -0.000 0.000 0.221 198 S C 2.213 176.829 174.600 0.027 0.000 1.033 198 S CA 1.443 59.663 58.200 0.032 0.000 1.010 198 S CB -0.242 63.001 63.200 0.072 0.000 0.891 198 S HN 0.480 nan 8.310 nan 0.000 0.442 199 A N 1.557 124.407 122.820 0.050 0.000 1.877 199 A HA 0.197 4.517 4.320 -0.000 0.000 0.216 199 A C 2.492 180.080 177.584 0.007 0.000 1.186 199 A CA 1.925 53.981 52.037 0.031 0.000 0.620 199 A CB -1.520 17.513 19.000 0.055 0.000 0.822 199 A HN 0.782 nan 8.150 nan 0.000 0.443 200 A N -0.438 122.390 122.820 0.015 0.000 1.927 200 A HA -0.014 4.306 4.320 -0.000 0.000 0.220 200 A C 2.417 179.996 177.584 -0.007 0.000 1.185 200 A CA 2.262 54.302 52.037 0.005 0.000 0.639 200 A CB -1.469 17.539 19.000 0.013 0.000 0.820 200 A HN 0.794 nan 8.150 nan 0.000 0.451 201 G N -1.227 107.567 108.800 -0.009 0.000 2.402 201 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 201 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 201 G C 1.603 176.485 174.900 -0.031 0.000 1.162 201 G CA 1.226 46.314 45.100 -0.019 0.000 0.777 201 G HN 0.529 nan 8.290 nan 0.000 0.539 202 C N 0.913 120.189 119.300 -0.040 0.000 2.418 202 C HA 0.062 4.522 4.460 -0.000 0.000 0.280 202 C C 3.550 178.486 174.990 -0.089 0.000 1.223 202 C CA 1.198 60.176 59.018 -0.067 0.000 1.736 202 C CB -1.076 26.622 27.740 -0.069 0.000 2.056 202 C HN 0.593 nan 8.230 nan 0.000 0.459 203 A N 0.186 122.966 122.820 -0.067 0.000 1.940 203 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 203 A C 2.035 179.581 177.584 -0.064 0.000 1.190 203 A CA 2.067 54.065 52.037 -0.066 0.000 0.647 203 A CB -0.775 18.201 19.000 -0.039 0.000 0.821 203 A HN 0.692 nan 8.150 nan 0.000 0.457 204 L N -1.502 119.695 121.223 -0.043 0.000 2.291 204 L HA -0.063 4.277 4.340 -0.000 0.000 0.214 204 L C 2.260 179.114 176.870 -0.027 0.000 1.120 204 L CA 0.684 55.509 54.840 -0.025 0.000 0.799 204 L CB -0.237 41.818 42.059 -0.006 0.000 0.925 204 L HN 0.393 nan 8.230 nan 0.000 0.446 205 L N -1.716 119.474 121.223 -0.055 0.000 2.515 205 L HA 0.135 4.475 4.340 -0.000 0.000 0.202 205 L C 0.706 177.394 176.870 -0.303 0.000 1.056 205 L CA -0.132 54.679 54.840 -0.048 0.000 0.847 205 L CB 0.262 42.375 42.059 0.090 0.000 1.131 205 L HN -0.177 nan 8.230 nan 0.000 0.484 206 V N 3.683 123.293 119.914 -0.506 0.000 2.458 206 V HA 0.046 4.166 4.120 -0.000 0.000 0.287 206 V C -1.749 174.032 176.094 -0.522 0.000 1.009 206 V CA -1.028 60.740 62.300 -0.886 0.000 1.091 206 V CB -0.524 30.892 31.823 -0.678 0.000 0.960 206 V HN 0.159 nan 8.190 nan 0.000 0.476 207 P HA 0.158 nan 4.420 nan 0.000 0.271 207 P C 0.532 177.734 177.300 -0.163 0.000 1.218 207 P CA -0.229 62.755 63.100 -0.192 0.000 0.780 207 P CB 1.329 32.997 31.700 -0.053 0.000 0.901 208 A N 3.259 126.019 122.820 -0.099 0.000 2.121 208 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 208 A C 1.677 179.220 177.584 -0.068 0.000 1.154 208 A CA 1.561 53.548 52.037 -0.084 0.000 0.679 208 A CB -1.307 17.659 19.000 -0.058 0.000 0.795 208 A HN 0.733 nan 8.150 nan 0.000 0.458 209 N N -0.478 118.193 118.700 -0.048 0.000 2.409 209 N HA -0.036 4.704 4.740 -0.000 0.000 0.179 209 N C 0.624 176.104 175.510 -0.049 0.000 1.032 209 N CA 1.417 54.448 53.050 -0.031 0.000 0.898 209 N CB -0.423 38.065 38.487 0.001 0.000 0.971 209 N HN 0.179 nan 8.380 nan 0.000 0.441 210 V N 0.235 120.106 119.914 -0.072 0.000 3.514 210 V HA 0.309 4.429 4.120 -0.000 0.000 0.301 210 V C 0.312 176.333 176.094 -0.122 0.000 1.346 210 V CA 0.047 62.282 62.300 -0.108 0.000 1.156 210 V CB -0.988 30.797 31.823 -0.063 0.000 1.029 210 V HN 0.235 nan 8.190 nan 0.000 0.428 211 I N 1.874 122.380 120.570 -0.106 0.000 2.545 211 I HA 0.433 4.603 4.170 -0.000 0.000 0.292 211 I C -1.920 174.152 176.117 -0.075 0.000 1.040 211 I CA -2.091 59.149 61.300 -0.100 0.000 1.068 211 I CB 2.419 40.351 38.000 -0.114 0.000 1.251 211 I HN 0.033 nan 8.210 nan 0.000 0.424 212 P HA -0.030 nan 4.420 nan 0.000 0.273 212 P C -0.645 176.627 177.300 -0.046 0.000 1.248 212 P CA 0.111 63.180 63.100 -0.052 0.000 0.817 212 P CB 0.398 32.066 31.700 -0.052 0.000 0.995 220 V N 0.222 120.108 119.914 -0.047 0.000 2.283 220 V HA -0.097 4.023 4.120 -0.000 0.000 0.243 220 V C 2.906 178.973 176.094 -0.045 0.000 1.039 220 V CA 1.988 64.252 62.300 -0.059 0.000 1.016 220 V CB -0.594 31.183 31.823 -0.076 0.000 0.650 220 V HN 0.539 nan 8.190 nan 0.000 0.449 221 V N 1.358 121.252 119.914 -0.033 0.000 2.295 221 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 221 V C 0.309 176.398 176.094 -0.009 0.000 1.049 221 V CA 2.625 64.914 62.300 -0.018 0.000 1.024 221 V CB -1.751 30.064 31.823 -0.012 0.000 0.648 221 V HN 0.543 nan 8.190 nan 0.000 0.447 222 P HA -0.197 nan 4.420 nan 0.000 0.223 222 P C 1.547 178.844 177.300 -0.005 0.000 1.151 222 P CA 1.458 64.556 63.100 -0.004 0.000 0.787 222 P CB 0.180 31.877 31.700 -0.006 0.000 0.788 223 Q N 0.059 119.848 119.800 -0.018 0.000 2.049 223 Q HA -0.063 4.277 4.340 -0.000 0.000 0.198 223 Q C 2.418 178.404 176.000 -0.024 0.000 0.971 223 Q CA 1.051 56.837 55.803 -0.028 0.000 0.833 223 Q CB -0.524 28.186 28.738 -0.047 0.000 0.896 223 Q HN 0.156 nan 8.270 nan 0.000 0.434 224 L N 0.303 121.512 121.223 -0.023 0.000 2.056 224 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 224 L C 2.592 179.483 176.870 0.034 0.000 1.078 224 L CA 0.986 55.822 54.840 -0.008 0.000 0.749 224 L CB -0.578 41.476 42.059 -0.008 0.000 0.901 224 L HN 0.315 nan 8.230 nan 0.000 0.433 225 A N -0.905 121.933 122.820 0.030 0.000 1.940 225 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 225 A C 2.544 180.163 177.584 0.059 0.000 1.176 225 A CA 2.160 54.225 52.037 0.046 0.000 0.631 225 A CB -0.731 18.288 19.000 0.031 0.000 0.814 225 A HN 0.397 nan 8.150 nan 0.000 0.446 226 S N -0.523 115.202 115.700 0.043 0.000 2.368 226 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 226 S C 1.896 176.544 174.600 0.079 0.000 1.029 226 S CA 1.364 59.593 58.200 0.048 0.000 0.988 226 S CB -0.510 62.705 63.200 0.025 0.000 0.838 226 S HN 0.505 nan 8.310 nan 0.000 0.462 227 I N 1.193 121.810 120.570 0.078 0.000 2.163 227 I HA -0.133 4.037 4.170 -0.000 0.000 0.240 227 I C 2.136 178.418 176.117 0.276 0.000 1.081 227 I CA 1.111 62.485 61.300 0.123 0.000 1.353 227 I CB -0.398 37.612 38.000 0.016 0.000 1.054 227 I HN 0.285 nan 8.210 nan 0.000 0.407 228 L N 0.687 122.065 121.223 0.258 0.000 2.275 228 L HA -0.053 4.287 4.340 -0.000 0.000 0.215 228 L C 1.595 178.586 176.870 0.203 0.000 1.119 228 L CA 0.936 55.956 54.840 0.300 0.000 0.790 228 L CB -0.914 41.269 42.059 0.206 0.000 0.919 228 L HN 0.611 nan 8.230 nan 0.000 0.443 229 G N -0.010 108.884 108.800 0.158 0.000 2.147 229 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 229 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 229 G C 0.279 175.229 174.900 0.084 0.000 1.005 229 G CA 0.184 45.355 45.100 0.118 0.000 0.713 229 G HN 0.502 nan 8.290 nan 0.000 0.515 230 C N -1.411 117.935 119.300 0.076 0.000 2.451 230 C HA 0.862 5.322 4.460 -0.000 0.000 0.391 230 C C 0.468 175.484 174.990 0.043 0.000 1.286 230 C CA -1.266 57.785 59.018 0.055 0.000 1.935 230 C CB 1.089 28.861 27.740 0.053 0.000 2.188 230 C HN 0.356 nan 8.230 nan 0.000 0.523 231 D N -0.019 120.401 120.400 0.033 0.000 2.313 231 D HA 0.369 5.009 4.640 -0.000 0.000 0.247 231 D C 1.106 177.420 176.300 0.024 0.000 1.094 231 D CA -0.449 53.567 54.000 0.026 0.000 0.925 231 D CB 1.241 42.054 40.800 0.021 0.000 1.188 231 D HN 0.350 nan 8.370 nan 0.000 0.430 232 V N 1.337 121.263 119.914 0.020 0.000 2.407 232 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 232 V C 2.245 178.348 176.094 0.014 0.000 1.055 232 V CA 2.166 64.475 62.300 0.016 0.000 1.049 232 V CB -0.702 31.127 31.823 0.010 0.000 0.662 232 V HN 0.699 nan 8.190 nan 0.000 0.455 233 S N -0.091 115.618 115.700 0.014 0.000 2.382 233 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 233 S C 1.951 176.560 174.600 0.015 0.000 1.027 233 S CA 1.547 59.755 58.200 0.013 0.000 0.991 233 S CB -0.627 62.580 63.200 0.012 0.000 0.823 233 S HN 0.330 nan 8.310 nan 0.000 0.469 234 V N 2.047 121.971 119.914 0.018 0.000 2.261 234 V HA -0.119 4.001 4.120 -0.000 0.000 0.246 234 V C 2.517 178.624 176.094 0.021 0.000 1.047 234 V CA 1.855 64.167 62.300 0.020 0.000 1.015 234 V CB -0.971 30.865 31.823 0.023 0.000 0.642 234 V HN 0.470 nan 8.190 nan 0.000 0.446 235 L N -0.237 121.000 121.223 0.023 0.000 2.083 235 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 235 L C 2.476 179.356 176.870 0.017 0.000 1.083 235 L CA 1.894 56.748 54.840 0.023 0.000 0.752 235 L CB -0.764 41.310 42.059 0.025 0.000 0.899 235 L HN 0.251 nan 8.230 nan 0.000 0.433 236 Q N -0.267 119.541 119.800 0.013 0.000 2.084 236 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 236 Q C 2.331 178.338 176.000 0.012 0.000 0.978 236 Q CA 1.775 57.584 55.803 0.010 0.000 0.844 236 Q CB -0.633 28.110 28.738 0.008 0.000 0.898 236 Q HN 0.667 nan 8.270 nan 0.000 0.426 237 A N 0.855 123.684 122.820 0.014 0.000 1.892 237 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 237 A C 2.304 179.898 177.584 0.018 0.000 1.188 237 A CA 2.319 54.365 52.037 0.016 0.000 0.631 237 A CB -0.812 18.198 19.000 0.017 0.000 0.822 237 A HN 0.398 nan 8.150 nan 0.000 0.447 238 A N -0.696 122.136 122.820 0.019 0.000 1.902 238 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 238 A C 2.250 179.845 177.584 0.018 0.000 1.181 238 A CA 1.795 53.844 52.037 0.021 0.000 0.623 238 A CB -0.959 18.055 19.000 0.024 0.000 0.818 238 A HN 0.395 nan 8.150 nan 0.000 0.443 239 V N -0.151 119.771 119.914 0.014 0.000 2.220 239 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 239 V C 2.544 178.645 176.094 0.012 0.000 1.049 239 V CA 2.469 64.774 62.300 0.010 0.000 1.003 239 V CB -0.933 30.892 31.823 0.005 0.000 0.634 239 V HN 0.567 nan 8.190 nan 0.000 0.444 240 E N -0.092 120.116 120.200 0.013 0.000 2.086 240 E HA -0.306 4.044 4.350 -0.000 0.000 0.205 240 E C 2.252 178.863 176.600 0.018 0.000 1.027 240 E CA 2.229 58.637 56.400 0.015 0.000 0.830 240 E CB -0.418 29.290 29.700 0.014 0.000 0.751 240 E HN 0.696 nan 8.360 nan 0.000 0.456 241 Q N -0.103 119.709 119.800 0.020 0.000 1.993 241 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 241 Q C 2.306 178.322 176.000 0.026 0.000 0.984 241 Q CA 1.832 57.650 55.803 0.025 0.000 0.837 241 Q CB -0.298 28.456 28.738 0.027 0.000 0.902 241 Q HN 0.356 nan 8.270 nan 0.000 0.423 242 I N 0.867 121.451 120.570 0.023 0.000 2.264 242 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 242 I C 2.359 178.488 176.117 0.020 0.000 1.111 242 I CA 0.510 61.823 61.300 0.021 0.000 1.382 242 I CB -0.305 37.704 38.000 0.015 0.000 1.060 242 I HN 0.371 nan 8.210 nan 0.000 0.418 243 L N 0.458 121.693 121.223 0.019 0.000 2.012 243 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 243 L C 2.435 179.321 176.870 0.026 0.000 1.073 243 L CA 2.231 57.083 54.840 0.021 0.000 0.748 243 L CB -1.279 40.791 42.059 0.018 0.000 0.891 243 L HN 0.167 nan 8.230 nan 0.000 0.431 244 T N -0.351 114.219 114.554 0.027 0.000 2.595 244 T HA -0.197 4.153 4.350 -0.000 0.000 0.264 244 T C 1.920 176.643 174.700 0.038 0.000 1.058 244 T CA 2.009 64.128 62.100 0.031 0.000 1.166 244 T CB -0.589 68.297 68.868 0.030 0.000 0.863 244 T HN 0.492 nan 8.240 nan 0.000 0.415 245 S N 1.044 116.768 115.700 0.040 0.000 2.368 245 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 245 S C 2.324 176.959 174.600 0.058 0.000 1.044 245 S CA 1.409 59.639 58.200 0.049 0.000 1.062 245 S CB -0.821 62.405 63.200 0.044 0.000 0.931 245 S HN 0.311 nan 8.310 nan 0.000 0.440 246 V N 1.689 121.628 119.914 0.042 0.000 2.407 246 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 246 V C 2.410 178.552 176.094 0.080 0.000 1.055 246 V CA 1.846 64.172 62.300 0.043 0.000 1.049 246 V CB -1.015 30.818 31.823 0.016 0.000 0.662 246 V HN 0.436 nan 8.190 nan 0.000 0.455 247 S N 0.530 116.267 115.700 0.062 0.000 2.370 247 S HA -0.247 4.223 4.470 -0.000 0.000 0.226 247 S C 1.607 176.244 174.600 0.063 0.000 1.033 247 S CA 1.910 60.144 58.200 0.058 0.000 1.011 247 S CB -0.484 62.741 63.200 0.040 0.000 0.852 247 S HN 0.725 nan 8.310 nan 0.000 0.457 248 D N 0.337 120.777 120.400 0.067 0.000 2.263 248 D HA 0.004 4.644 4.640 -0.000 0.000 0.208 248 D C 0.398 176.727 176.300 0.047 0.000 0.971 248 D CA 0.267 54.299 54.000 0.053 0.000 0.867 248 D CB -0.263 40.573 40.800 0.060 0.000 0.929 248 D HN 0.297 nan 8.370 nan 0.000 0.492 249 F N 1.559 121.472 119.950 -0.062 0.000 2.623 249 F HA 0.151 4.678 4.527 -0.000 0.000 0.383 249 F C -0.002 175.733 175.800 -0.108 0.000 1.077 249 F CA 0.043 57.973 58.000 -0.117 0.000 1.268 249 F CB 0.381 39.270 39.000 -0.184 0.000 1.053 249 F HN -0.226 nan 8.300 nan 0.000 0.571 250 D N 5.636 125.520 120.400 -0.859 0.000 2.419 250 D HA 0.132 4.772 4.640 -0.000 0.000 0.219 250 D C -0.167 175.752 176.300 -0.634 0.000 1.349 250 D CA -0.396 53.253 54.000 -0.586 0.000 0.964 250 D CB 0.399 41.046 40.800 -0.255 0.000 1.463 250 D HN 0.530 nan 8.370 nan 0.000 0.573 251 L N 2.476 123.319 121.223 -0.633 0.000 2.784 251 L HA 0.056 4.396 4.340 -0.000 0.000 0.247 251 L C 0.871 177.640 176.870 -0.169 0.000 1.162 251 L CA 0.633 55.249 54.840 -0.374 0.000 0.881 251 L CB -0.420 41.523 42.059 -0.193 0.000 1.032 251 L HN 0.174 nan 8.230 nan 0.000 0.446 252 R N 1.102 121.506 120.500 -0.159 0.000 2.429 252 R HA 0.284 4.624 4.340 -0.000 0.000 0.302 252 R C 0.514 176.784 176.300 -0.050 0.000 1.268 252 R CA -0.392 55.662 56.100 -0.076 0.000 1.090 252 R CB -0.045 30.216 30.300 -0.065 0.000 1.102 252 R HN 0.130 nan 8.270 nan 0.000 0.522 253 I N 0.000 120.560 120.570 -0.016 0.000 2.984 253 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 253 I CA 0.000 61.308 61.300 0.014 0.000 1.566 253 I CB 0.000 38.014 38.000 0.024 0.000 1.214 253 I HN 0.000 nan 8.210 nan 0.000 0.494