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 2d7f_1_F DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP NYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 D N 0.856 121.240 120.400 -0.027 0.000 2.362 2 D HA 0.439 5.079 4.640 -0.000 0.000 0.238 2 D C -0.115 176.183 176.300 -0.003 0.000 1.212 2 D CA 0.972 54.949 54.000 -0.039 0.000 0.902 2 D CB 0.404 41.136 40.800 -0.115 0.000 1.180 2 D HN 0.380 nan 8.370 nan 0.000 0.445 3 T N 1.676 116.237 114.554 0.012 0.000 2.809 3 T HA 0.421 4.771 4.350 -0.000 0.000 0.296 3 T C -0.169 174.551 174.700 0.034 0.000 1.015 3 T CA -0.588 61.545 62.100 0.055 0.000 0.954 3 T CB 0.454 69.373 68.868 0.084 0.000 0.950 3 T HN 0.099 nan 8.240 nan 0.000 0.450 4 I N 3.790 124.384 120.570 0.041 0.000 2.433 4 I HA 0.536 4.706 4.170 -0.000 0.000 0.292 4 I C -0.341 175.860 176.117 0.139 0.000 1.001 4 I CA -0.927 60.372 61.300 -0.000 0.000 1.119 4 I CB 1.907 39.700 38.000 -0.344 0.000 1.289 4 I HN 0.281 nan 8.210 nan 0.000 0.438 5 V N 4.874 124.859 119.914 0.119 0.000 2.588 5 V HA 0.872 4.992 4.120 -0.000 0.000 0.304 5 V C -0.112 176.070 176.094 0.146 0.000 1.042 5 V CA -0.440 61.953 62.300 0.155 0.000 0.877 5 V CB 1.876 33.781 31.823 0.138 0.000 0.996 5 V HN 0.935 nan 8.190 nan 0.000 0.425 6 A N 4.086 127.025 122.820 0.199 0.000 2.572 6 A HA 0.880 5.200 4.320 -0.000 0.000 0.295 6 A C -1.474 176.256 177.584 0.245 0.000 1.072 6 A CA -0.543 51.617 52.037 0.206 0.000 0.691 6 A CB 2.114 21.221 19.000 0.179 0.000 1.291 6 A HN 0.615 nan 8.150 nan 0.000 0.404 7 V N 2.240 122.333 119.914 0.299 0.000 2.370 7 V HA 0.448 4.568 4.120 -0.000 0.000 0.283 7 V C -0.068 176.134 176.094 0.180 0.000 1.023 7 V CA -0.350 62.099 62.300 0.250 0.000 0.857 7 V CB 1.265 33.272 31.823 0.307 0.000 0.985 7 V HN 0.982 nan 8.190 nan 0.000 0.443 8 E N 5.143 125.403 120.200 0.101 0.000 2.191 8 E HA 0.619 4.969 4.350 -0.000 0.000 0.278 8 E C -1.436 175.112 176.600 -0.088 0.000 0.972 8 E CA -0.955 55.466 56.400 0.034 0.000 0.804 8 E CB 1.803 31.541 29.700 0.064 0.000 1.110 8 E HN 0.337 nan 8.360 nan 0.000 0.394 9 L N 3.389 124.510 121.223 -0.171 0.000 2.321 9 L HA 0.246 4.586 4.340 -0.000 0.000 0.272 9 L C -0.673 176.154 176.870 -0.073 0.000 1.050 9 L CA -0.252 54.331 54.840 -0.428 0.000 0.893 9 L CB 0.533 42.188 42.059 -0.672 0.000 1.272 9 L HN 0.625 nan 8.230 nan 0.000 0.435 10 D N 0.905 121.264 120.400 -0.069 0.000 2.412 10 D HA 0.165 4.805 4.640 -0.000 0.000 0.224 10 D C 1.142 177.453 176.300 0.018 0.000 1.093 10 D CA -0.085 53.851 54.000 -0.107 0.000 0.850 10 D CB 1.296 41.830 40.800 -0.443 0.000 1.046 10 D HN 0.546 nan 8.370 nan 0.000 0.507 11 T N 0.933 115.577 114.554 0.151 0.000 3.100 11 T HA 0.051 4.401 4.350 -0.000 0.000 0.253 11 T C 0.511 175.281 174.700 0.116 0.000 1.118 11 T CA 0.103 62.281 62.100 0.130 0.000 1.058 11 T CB -0.217 68.719 68.868 0.114 0.000 0.953 11 T HN 0.378 nan 8.240 nan 0.000 0.515 12 Y N 2.444 122.741 120.300 -0.006 0.000 2.327 12 Y HA 0.441 4.991 4.550 -0.000 0.000 0.325 12 Y C -2.980 172.958 175.900 0.064 0.000 0.999 12 Y CA -2.986 55.114 58.100 0.000 0.000 1.195 12 Y CB 1.985 40.452 38.460 0.012 0.000 1.132 12 Y HN -0.053 nan 8.280 nan 0.000 0.455 13 P HA 0.141 nan 4.420 nan 0.000 0.275 13 P C -1.354 175.754 177.300 -0.321 0.000 1.276 13 P CA 0.102 63.057 63.100 -0.241 0.000 0.782 13 P CB 0.245 31.800 31.700 -0.242 0.000 0.851 14 N N 1.448 120.119 118.700 -0.048 0.000 2.918 14 N HA 0.094 4.834 4.740 -0.000 0.000 0.247 14 N C 1.256 176.752 175.510 -0.023 0.000 1.117 14 N CA -0.269 52.801 53.050 0.033 0.000 1.005 14 N CB 0.217 38.786 38.487 0.137 0.000 1.297 14 N HN 0.347 nan 8.380 nan 0.000 0.513 15 T N -2.350 112.166 114.554 -0.063 0.000 2.951 15 T HA -0.138 4.211 4.350 -0.000 0.000 0.268 15 T C 1.485 176.154 174.700 -0.051 0.000 1.073 15 T CA 0.585 62.634 62.100 -0.084 0.000 1.134 15 T CB -0.094 68.717 68.868 -0.095 0.000 0.884 15 T HN 0.224 nan 8.240 nan 0.000 0.479 16 D N 2.762 123.148 120.400 -0.022 0.000 2.248 16 D HA -0.199 4.441 4.640 -0.000 0.000 0.191 16 D C 1.227 177.518 176.300 -0.015 0.000 1.013 16 D CA 1.779 55.776 54.000 -0.006 0.000 0.883 16 D CB -0.410 40.404 40.800 0.023 0.000 0.915 16 D HN 0.820 nan 8.370 nan 0.000 0.448 17 I N -5.593 114.966 120.570 -0.018 0.000 3.569 17 I HA 0.585 4.755 4.170 -0.000 0.000 0.334 17 I C 1.019 177.102 176.117 -0.055 0.000 1.570 17 I CA 0.044 61.325 61.300 -0.032 0.000 1.082 17 I CB 0.844 38.833 38.000 -0.018 0.000 1.323 17 I HN 0.058 nan 8.210 nan 0.000 0.489 18 G N 0.207 108.965 108.800 -0.071 0.000 2.176 18 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.232 18 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.232 18 G C -0.145 174.666 174.900 -0.148 0.000 0.986 18 G CA 0.004 45.045 45.100 -0.099 0.000 0.643 18 G HN 0.477 nan 8.290 nan 0.000 0.522 19 D N 2.413 122.726 120.400 -0.145 0.000 2.423 19 D HA 0.385 5.025 4.640 -0.000 0.000 0.238 19 D C -1.264 174.813 176.300 -0.372 0.000 1.142 19 D CA -0.601 53.247 54.000 -0.254 0.000 0.884 19 D CB 0.993 41.743 40.800 -0.082 0.000 1.199 19 D HN 0.257 nan 8.370 nan 0.000 0.438 20 P HA 0.000 nan 4.420 nan 0.000 0.272 20 P C -0.224 176.618 177.300 -0.763 0.000 1.240 20 P CA -0.264 62.383 63.100 -0.754 0.000 0.791 20 P CB 0.558 31.623 31.700 -1.060 0.000 0.978 21 N N 0.714 118.961 118.700 -0.756 0.000 3.052 21 N HA 0.106 4.846 4.740 -0.000 0.000 0.302 21 N C -1.078 174.310 175.510 -0.203 0.000 1.332 21 N CA -0.424 52.409 53.050 -0.362 0.000 1.129 21 N CB -0.492 37.904 38.487 -0.152 0.000 1.436 21 N HN 0.326 nan 8.380 nan 0.000 0.536 22 Y N -3.495 116.829 120.300 0.040 0.000 2.717 22 Y HA 0.414 4.964 4.550 -0.000 0.000 0.345 22 Y C -3.156 172.868 175.900 0.207 0.000 1.187 22 Y CA -2.489 55.653 58.100 0.070 0.000 1.128 22 Y CB -0.260 38.239 38.460 0.066 0.000 1.360 22 Y HN -0.007 nan 8.280 nan 0.000 0.467 23 P HA 0.166 nan 4.420 nan 0.000 0.265 23 P C -0.770 176.872 177.300 0.569 0.000 1.187 23 P CA 0.913 64.195 63.100 0.303 0.000 0.766 23 P CB 0.200 31.939 31.700 0.064 0.000 0.820 24 H N 0.542 119.935 119.070 0.538 0.000 3.003 24 H HA 0.420 4.976 4.556 -0.000 0.000 0.327 24 H C -1.332 174.172 175.328 0.293 0.000 1.353 24 H CA -0.897 55.426 56.048 0.458 0.000 1.142 24 H CB 0.472 30.433 29.762 0.333 0.000 1.864 24 H HN 0.045 nan 8.280 nan 0.000 0.529 25 I N 1.163 121.876 120.570 0.238 0.000 2.437 25 I HA 0.601 4.771 4.170 -0.000 0.000 0.298 25 I C 0.900 177.114 176.117 0.161 0.000 0.984 25 I CA -0.139 61.163 61.300 0.003 0.000 1.214 25 I CB 1.104 39.049 38.000 -0.091 0.000 1.365 25 I HN 0.840 nan 8.210 nan 0.000 0.469 26 G N 5.449 114.323 108.800 0.123 0.000 2.659 26 G HA2 0.740 4.700 3.960 -0.000 0.000 0.296 26 G HA3 0.740 4.700 3.960 -0.000 0.000 0.296 26 G C -1.298 173.659 174.900 0.095 0.000 1.369 26 G CA -0.515 44.668 45.100 0.138 0.000 0.937 26 G HN 0.406 nan 8.290 nan 0.000 0.485 27 I N 1.558 122.160 120.570 0.053 0.000 2.330 27 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 27 I C -1.022 175.078 176.117 -0.028 0.000 1.001 27 I CA -0.691 60.635 61.300 0.043 0.000 1.193 27 I CB 1.764 39.801 38.000 0.062 0.000 1.345 27 I HN 0.191 nan 8.210 nan 0.000 0.461 28 D N 7.928 128.362 120.400 0.057 0.000 2.381 28 D HA 0.403 5.043 4.640 -0.000 0.000 0.235 28 D C -0.358 176.007 176.300 0.109 0.000 1.068 28 D CA -0.182 53.849 54.000 0.052 0.000 0.832 28 D CB 2.153 43.048 40.800 0.158 0.000 1.101 28 D HN 0.160 nan 8.370 nan 0.000 0.515 29 I N 2.487 123.080 120.570 0.038 0.000 2.460 29 I HA 0.145 4.315 4.170 -0.000 0.000 0.277 29 I C 0.746 176.918 176.117 0.092 0.000 1.057 29 I CA -0.486 60.870 61.300 0.095 0.000 1.179 29 I CB 0.464 38.517 38.000 0.088 0.000 1.329 29 I HN 0.452 nan 8.210 nan 0.000 0.478 30 K N 1.433 121.960 120.400 0.211 0.000 3.407 30 K HA -0.182 4.137 4.320 -0.000 0.000 0.312 30 K C 0.225 176.869 176.600 0.073 0.000 1.302 30 K CA 1.034 57.472 56.287 0.252 0.000 0.931 30 K CB -0.881 31.706 32.500 0.144 0.000 1.257 30 K HN 0.622 nan 8.250 nan 0.000 0.454 31 S N -0.869 114.642 115.700 -0.315 0.000 2.537 31 S HA 0.329 4.799 4.470 -0.000 0.000 0.271 31 S C 0.183 174.067 174.600 -1.193 0.000 1.148 31 S CA -0.389 57.341 58.200 -0.784 0.000 0.868 31 S CB 2.265 65.255 63.200 -0.350 0.000 1.115 31 S HN 0.064 nan 8.310 nan 0.000 0.461 32 V N 3.713 122.803 119.914 -1.375 0.000 3.141 32 V HA 0.193 4.313 4.120 -0.000 0.000 0.265 32 V C 0.868 176.783 176.094 -0.297 0.000 1.126 32 V CA 1.211 63.089 62.300 -0.704 0.000 1.141 32 V CB -0.571 31.035 31.823 -0.362 0.000 0.743 32 V HN 0.696 nan 8.190 nan 0.000 0.492 33 R N 1.364 121.685 120.500 -0.298 0.000 2.308 33 R HA 0.278 4.618 4.340 -0.000 0.000 0.325 33 R C 0.449 176.647 176.300 -0.170 0.000 1.161 33 R CA -0.070 55.921 56.100 -0.183 0.000 1.022 33 R CB 0.457 30.662 30.300 -0.158 0.000 1.091 33 R HN 0.303 nan 8.270 nan 0.000 0.497 34 S N 2.934 118.560 115.700 -0.124 0.000 2.642 34 S HA -0.068 4.402 4.470 -0.000 0.000 0.308 34 S C 1.243 175.738 174.600 -0.175 0.000 1.255 34 S CA 0.075 58.205 58.200 -0.115 0.000 1.057 34 S CB 0.476 63.652 63.200 -0.041 0.000 0.785 34 S HN 0.445 nan 8.310 nan 0.000 0.500 35 K N 1.711 121.933 120.400 -0.297 0.000 2.288 35 K HA 0.099 4.419 4.320 -0.000 0.000 0.201 35 K C 0.443 176.847 176.600 -0.326 0.000 1.048 35 K CA 1.020 57.038 56.287 -0.449 0.000 0.956 35 K CB -0.042 31.809 32.500 -1.081 0.000 0.746 35 K HN 0.462 nan 8.250 nan 0.000 0.461 36 K N -0.011 120.258 120.400 -0.219 0.000 2.557 36 K HA 0.171 4.491 4.320 -0.000 0.000 0.257 36 K C -1.295 175.311 176.600 0.009 0.000 0.933 36 K CA -0.294 55.965 56.287 -0.047 0.000 0.820 36 K CB 1.792 34.326 32.500 0.057 0.000 1.330 36 K HN 0.026 nan 8.250 nan 0.000 0.432 37 T N -0.546 114.037 114.554 0.048 0.000 2.907 37 T HA 0.933 5.283 4.350 -0.000 0.000 0.290 37 T C -1.036 173.758 174.700 0.158 0.000 1.066 37 T CA -0.960 61.206 62.100 0.110 0.000 1.012 37 T CB 1.895 70.792 68.868 0.049 0.000 1.184 37 T HN 0.558 nan 8.240 nan 0.000 0.522 38 A N 1.013 123.970 122.820 0.228 0.000 2.486 38 A HA 0.718 5.038 4.320 -0.000 0.000 0.300 38 A C -0.364 177.414 177.584 0.322 0.000 1.048 38 A CA -1.031 51.138 52.037 0.220 0.000 0.696 38 A CB 1.424 20.515 19.000 0.151 0.000 1.278 38 A HN 1.041 nan 8.150 nan 0.000 0.405 39 K N 0.711 121.235 120.400 0.207 0.000 2.524 39 K HA 0.114 4.434 4.320 -0.000 0.000 0.279 39 K C -1.069 175.705 176.600 0.291 0.000 0.993 39 K CA 0.527 56.866 56.287 0.085 0.000 1.030 39 K CB 0.328 32.581 32.500 -0.413 0.000 0.891 39 K HN 0.648 nan 8.250 nan 0.000 0.488 40 W N 5.544 126.928 121.300 0.140 0.000 2.715 40 W HA 0.268 4.928 4.660 -0.000 0.000 0.331 40 W C -1.194 175.401 176.519 0.127 0.000 1.031 40 W CA -1.358 56.068 57.345 0.136 0.000 1.237 40 W CB 0.675 30.227 29.460 0.154 0.000 1.378 40 W HN 0.580 nan 8.180 nan 0.000 0.454 41 N N 6.435 125.095 118.700 -0.067 0.000 2.508 41 N HA 0.060 4.800 4.740 -0.000 0.000 0.253 41 N C 0.078 175.222 175.510 -0.609 0.000 1.145 41 N CA -0.070 52.822 53.050 -0.263 0.000 0.973 41 N CB 0.241 38.665 38.487 -0.105 0.000 1.305 41 N HN 0.467 nan 8.380 nan 0.000 0.506 42 M N 2.435 121.380 119.600 -1.092 0.000 2.327 42 M HA -0.038 4.442 4.480 -0.000 0.000 0.353 42 M C -0.558 175.418 176.300 -0.539 0.000 1.539 42 M CA 0.709 55.381 55.300 -1.047 0.000 1.039 42 M CB -0.208 31.748 32.600 -1.072 0.000 1.967 42 M HN 0.530 nan 8.290 nan 0.000 0.459 43 Q N 4.095 123.474 119.800 -0.702 0.000 2.390 43 Q HA 0.182 4.522 4.340 -0.000 0.000 0.249 43 Q C -0.486 175.299 176.000 -0.358 0.000 0.996 43 Q CA -0.359 55.037 55.803 -0.679 0.000 0.899 43 Q CB 0.461 28.500 28.738 -1.164 0.000 1.216 43 Q HN 0.582 nan 8.270 nan 0.000 0.465 44 N N 1.104 119.689 118.700 -0.193 0.000 2.411 44 N HA 0.013 4.753 4.740 -0.000 0.000 0.261 44 N C 0.982 176.473 175.510 -0.033 0.000 1.248 44 N CA 1.622 54.629 53.050 -0.073 0.000 0.885 44 N CB 0.387 38.840 38.487 -0.056 0.000 1.062 44 N HN 0.793 nan 8.380 nan 0.000 0.471 45 G N 1.802 110.623 108.800 0.035 0.000 2.205 45 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.269 45 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.269 45 G C -0.029 174.905 174.900 0.057 0.000 0.977 45 G CA 0.547 45.678 45.100 0.053 0.000 0.652 45 G HN 0.551 nan 8.290 nan 0.000 0.539 46 K N 0.033 120.462 120.400 0.048 0.000 2.098 46 K HA 0.568 4.888 4.320 -0.000 0.000 0.257 46 K C 0.509 177.247 176.600 0.230 0.000 0.999 46 K CA -0.763 55.581 56.287 0.095 0.000 0.924 46 K CB 1.690 34.174 32.500 -0.027 0.000 1.028 46 K HN 0.075 nan 8.250 nan 0.000 0.466 47 V N 2.000 122.003 119.914 0.147 0.000 2.427 47 V HA 0.251 4.370 4.120 -0.000 0.000 0.268 47 V C 0.923 176.908 176.094 -0.182 0.000 1.046 47 V CA -0.397 61.896 62.300 -0.012 0.000 0.970 47 V CB 0.611 32.425 31.823 -0.017 0.000 1.001 47 V HN 0.818 nan 8.190 nan 0.000 0.476 48 G N 3.514 111.803 108.800 -0.852 0.000 2.491 48 G HA2 0.660 4.620 3.960 -0.000 0.000 0.327 48 G HA3 0.660 4.620 3.960 -0.000 0.000 0.327 48 G C -0.549 173.633 174.900 -1.196 0.000 1.189 48 G CA -0.413 43.832 45.100 -1.424 0.000 0.956 48 G HN 0.576 nan 8.290 nan 0.000 0.491 49 T N -0.158 113.987 114.554 -0.682 0.000 2.886 49 T HA 0.660 5.010 4.350 -0.000 0.000 0.292 49 T C -0.357 174.094 174.700 -0.415 0.000 1.012 49 T CA -0.143 61.674 62.100 -0.472 0.000 0.982 49 T CB 1.738 70.395 68.868 -0.351 0.000 1.018 49 T HN 0.933 nan 8.240 nan 0.000 0.451 50 A N 3.087 125.534 122.820 -0.621 0.000 2.343 50 A HA 0.739 5.059 4.320 -0.000 0.000 0.316 50 A C -0.853 176.339 177.584 -0.652 0.000 1.104 50 A CA -0.763 50.898 52.037 -0.626 0.000 0.768 50 A CB 0.795 19.218 19.000 -0.962 0.000 1.213 50 A HN 0.903 nan 8.150 nan 0.000 0.456 51 H N 1.604 120.572 119.070 -0.171 0.000 2.495 51 H HA 0.598 5.154 4.556 -0.000 0.000 0.348 51 H C -1.336 173.966 175.328 -0.044 0.000 1.113 51 H CA -0.318 55.676 56.048 -0.089 0.000 1.195 51 H CB 1.835 31.557 29.762 -0.067 0.000 1.521 51 H HN 0.500 nan 8.280 nan 0.000 0.509 52 I N 3.780 124.403 120.570 0.089 0.000 2.498 52 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 52 I C -0.312 175.852 176.117 0.080 0.000 1.032 52 I CA -0.162 61.206 61.300 0.112 0.000 1.073 52 I CB 1.963 40.048 38.000 0.142 0.000 1.251 52 I HN 0.358 nan 8.210 nan 0.000 0.426 53 I N 5.908 126.504 120.570 0.042 0.000 2.582 53 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 53 I C -1.484 174.552 176.117 -0.135 0.000 1.066 53 I CA -0.950 60.306 61.300 -0.074 0.000 1.053 53 I CB 2.203 40.164 38.000 -0.064 0.000 1.241 53 I HN 0.485 nan 8.210 nan 0.000 0.421 54 Y N 5.779 125.729 120.300 -0.583 0.000 2.513 54 Y HA 0.522 5.072 4.550 -0.000 0.000 0.340 54 Y C -1.449 174.197 175.900 -0.425 0.000 1.055 54 Y CA -0.917 56.850 58.100 -0.556 0.000 1.020 54 Y CB 1.908 39.796 38.460 -0.954 0.000 1.301 54 Y HN 0.752 nan 8.280 nan 0.000 0.453 55 N N 0.154 118.272 118.700 -0.970 0.000 2.284 55 N HA 0.328 5.068 4.740 -0.000 0.000 0.289 55 N C -0.275 174.588 175.510 -1.077 0.000 1.179 55 N CA -0.278 52.266 53.050 -0.842 0.000 0.774 55 N CB 1.922 40.168 38.487 -0.402 0.000 1.548 55 N HN 0.452 nan 8.380 nan 0.000 0.473 56 S N -0.157 115.216 115.700 -0.545 0.000 2.537 56 S HA -0.101 4.369 4.470 -0.000 0.000 0.240 56 S C 1.132 175.613 174.600 -0.197 0.000 0.981 56 S CA 0.815 58.868 58.200 -0.245 0.000 0.948 56 S CB -0.558 62.633 63.200 -0.015 0.000 0.759 56 S HN 0.404 nan 8.310 nan 0.000 0.531 57 V N 1.592 121.371 119.914 -0.226 0.000 2.341 57 V HA 0.180 4.300 4.120 -0.000 0.000 0.240 57 V C 2.900 178.902 176.094 -0.155 0.000 1.035 57 V CA 1.461 63.669 62.300 -0.153 0.000 1.033 57 V CB -1.542 30.204 31.823 -0.127 0.000 0.678 57 V HN 0.578 nan 8.190 nan 0.000 0.464 58 G N -1.110 107.572 108.800 -0.198 0.000 2.422 58 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 58 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 58 G C 0.867 175.671 174.900 -0.159 0.000 1.140 58 G CA 0.652 45.652 45.100 -0.166 0.000 0.775 58 G HN 0.536 nan 8.290 nan 0.000 0.545 59 K N -0.960 119.298 120.400 -0.237 0.000 3.096 59 K HA -0.185 4.135 4.320 -0.000 0.000 0.266 59 K C 0.155 176.769 176.600 0.024 0.000 1.043 59 K CA 0.539 56.776 56.287 -0.082 0.000 0.758 59 K CB -0.833 31.651 32.500 -0.025 0.000 1.260 59 K HN 0.470 nan 8.250 nan 0.000 0.481 60 R N 1.390 121.876 120.500 -0.023 0.000 2.483 60 R HA 0.297 4.637 4.340 -0.000 0.000 0.303 60 R C -1.459 174.956 176.300 0.191 0.000 0.987 60 R CA -0.875 55.259 56.100 0.057 0.000 0.881 60 R CB 0.922 31.209 30.300 -0.022 0.000 1.177 60 R HN 0.071 nan 8.270 nan 0.000 0.451 61 L N 3.144 124.553 121.223 0.310 0.000 2.265 61 L HA 0.446 4.786 4.340 -0.000 0.000 0.288 61 L C -1.030 175.967 176.870 0.211 0.000 1.058 61 L CA 0.410 55.441 54.840 0.318 0.000 0.809 61 L CB 1.643 43.895 42.059 0.320 0.000 1.179 61 L HN 0.554 nan 8.230 nan 0.000 0.429 62 S N 3.450 119.240 115.700 0.150 0.000 2.536 62 S HA 0.965 5.435 4.470 -0.000 0.000 0.298 62 S C -0.871 173.796 174.600 0.113 0.000 1.083 62 S CA -0.449 57.816 58.200 0.109 0.000 0.995 62 S CB 1.844 65.075 63.200 0.052 0.000 1.058 62 S HN 0.901 nan 8.310 nan 0.000 0.488 63 A N 1.701 124.579 122.820 0.098 0.000 2.488 63 A HA 0.794 5.114 4.320 -0.000 0.000 0.298 63 A C -1.169 176.443 177.584 0.048 0.000 1.044 63 A CA -0.753 51.335 52.037 0.084 0.000 0.693 63 A CB 1.110 20.171 19.000 0.101 0.000 1.272 63 A HN 0.825 nan 8.150 nan 0.000 0.402 64 V N -0.005 119.935 119.914 0.043 0.000 2.735 64 V HA 0.858 4.978 4.120 -0.000 0.000 0.310 64 V C -0.505 175.577 176.094 -0.020 0.000 1.061 64 V CA -0.871 61.449 62.300 0.032 0.000 0.913 64 V CB 1.456 33.327 31.823 0.080 0.000 1.005 64 V HN 0.763 nan 8.190 nan 0.000 0.428 65 V N 2.733 122.610 119.914 -0.062 0.000 2.588 65 V HA 0.841 4.961 4.120 -0.000 0.000 0.304 65 V C -0.018 176.083 176.094 0.011 0.000 1.042 65 V CA -0.109 62.120 62.300 -0.119 0.000 0.877 65 V CB 1.890 33.486 31.823 -0.379 0.000 0.996 65 V HN 1.220 nan 8.190 nan 0.000 0.425 66 S N 3.630 119.306 115.700 -0.040 0.000 2.595 66 S HA 0.867 5.337 4.470 -0.000 0.000 0.281 66 S C -1.475 173.027 174.600 -0.164 0.000 1.117 66 S CA -0.739 57.473 58.200 0.020 0.000 0.873 66 S CB 1.930 65.168 63.200 0.062 0.000 1.108 66 S HN 0.424 nan 8.310 nan 0.000 0.477 67 Y N 0.330 120.696 120.300 0.109 0.000 2.621 67 Y HA 0.503 5.052 4.550 -0.000 0.000 0.334 67 Y C -1.823 174.098 175.900 0.035 0.000 1.074 67 Y CA -2.150 55.981 58.100 0.053 0.000 1.149 67 Y CB 1.294 39.796 38.460 0.070 0.000 1.302 67 Y HN 0.424 nan 8.280 nan 0.000 0.501 68 P HA -0.176 nan 4.420 nan 0.000 0.216 68 P C 0.870 178.227 177.300 0.094 0.000 1.150 68 P CA 1.809 64.971 63.100 0.104 0.000 0.837 68 P CB 0.131 31.880 31.700 0.082 0.000 0.786 69 N N -0.498 118.265 118.700 0.106 0.000 2.585 69 N HA -0.084 4.655 4.740 -0.000 0.000 0.188 69 N C 1.381 176.936 175.510 0.076 0.000 1.102 69 N CA 1.642 54.735 53.050 0.072 0.000 0.920 69 N CB -1.233 37.282 38.487 0.048 0.000 0.963 69 N HN 0.272 nan 8.380 nan 0.000 0.447 70 G N -0.232 108.629 108.800 0.102 0.000 2.234 70 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.235 70 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.235 70 G C -0.267 174.699 174.900 0.110 0.000 0.997 70 G CA 0.152 45.306 45.100 0.090 0.000 0.623 70 G HN 0.753 nan 8.290 nan 0.000 0.514 71 D N 1.349 121.829 120.400 0.134 0.000 2.586 71 D HA 0.431 5.071 4.640 -0.000 0.000 0.234 71 D C 0.550 176.982 176.300 0.220 0.000 1.132 71 D CA 1.454 55.552 54.000 0.163 0.000 0.860 71 D CB 0.352 41.251 40.800 0.165 0.000 1.159 71 D HN 1.001 nan 8.370 nan 0.000 0.490 72 S N 1.882 117.695 115.700 0.188 0.000 2.556 72 S HA 0.814 5.284 4.470 -0.000 0.000 0.271 72 S C -1.212 173.500 174.600 0.186 0.000 1.135 72 S CA -0.688 57.627 58.200 0.193 0.000 0.858 72 S CB 1.627 64.901 63.200 0.123 0.000 1.114 72 S HN 0.800 nan 8.310 nan 0.000 0.468 73 A N 1.391 124.322 122.820 0.185 0.000 2.414 73 A HA 0.894 5.214 4.320 -0.000 0.000 0.306 73 A C -0.350 177.279 177.584 0.075 0.000 1.054 73 A CA -0.728 51.401 52.037 0.154 0.000 0.724 73 A CB 1.734 20.881 19.000 0.245 0.000 1.267 73 A HN 0.882 nan 8.150 nan 0.000 0.418 74 T N 0.516 115.114 114.554 0.073 0.000 2.906 74 T HA 0.703 5.053 4.350 -0.000 0.000 0.295 74 T C -1.280 173.462 174.700 0.071 0.000 1.061 74 T CA -0.498 61.637 62.100 0.058 0.000 1.000 74 T CB 1.696 70.596 68.868 0.053 0.000 1.103 74 T HN 1.327 nan 8.240 nan 0.000 0.486 75 V N 1.266 121.225 119.914 0.075 0.000 2.969 75 V HA 0.777 4.897 4.120 -0.000 0.000 0.304 75 V C -1.453 174.710 176.094 0.115 0.000 1.192 75 V CA -0.258 62.100 62.300 0.098 0.000 0.962 75 V CB 2.466 34.350 31.823 0.102 0.000 1.045 75 V HN 0.942 nan 8.190 nan 0.000 0.428 76 S N 4.284 120.067 115.700 0.138 0.000 2.569 76 S HA 0.821 5.291 4.470 -0.000 0.000 0.280 76 S C -2.041 172.707 174.600 0.247 0.000 1.111 76 S CA -0.445 57.850 58.200 0.157 0.000 0.887 76 S CB 1.902 65.160 63.200 0.097 0.000 1.095 76 S HN 0.892 nan 8.310 nan 0.000 0.476 77 Y N 1.366 121.716 120.300 0.084 0.000 2.401 77 Y HA 0.340 4.890 4.550 -0.000 0.000 0.330 77 Y C -1.653 174.303 175.900 0.094 0.000 1.071 77 Y CA -0.972 57.176 58.100 0.081 0.000 1.049 77 Y CB 1.053 39.564 38.460 0.086 0.000 1.239 77 Y HN 0.526 nan 8.280 nan 0.000 0.437 78 D N 4.866 124.998 120.400 -0.446 0.000 2.358 78 D HA 0.391 5.030 4.640 -0.000 0.000 0.258 78 D C -0.973 175.032 176.300 -0.492 0.000 1.223 78 D CA 0.800 54.594 54.000 -0.345 0.000 0.886 78 D CB 1.409 42.051 40.800 -0.262 0.000 1.120 78 D HN 0.364 nan 8.370 nan 0.000 0.482 79 V N 2.610 122.447 119.914 -0.129 0.000 2.924 79 V HA 0.163 4.283 4.120 -0.000 0.000 0.300 79 V C -1.711 174.467 176.094 0.140 0.000 1.227 79 V CA -0.894 61.405 62.300 -0.002 0.000 0.954 79 V CB 2.597 34.506 31.823 0.144 0.000 1.055 79 V HN 0.319 nan 8.190 nan 0.000 0.429 80 D N 5.157 125.609 120.400 0.087 0.000 2.411 80 D HA 0.313 4.953 4.640 -0.000 0.000 0.225 80 D C 1.056 177.391 176.300 0.058 0.000 1.156 80 D CA -0.054 54.009 54.000 0.105 0.000 0.874 80 D CB 1.194 42.002 40.800 0.014 0.000 1.034 80 D HN 0.567 nan 8.370 nan 0.000 0.502 81 L N 2.514 123.783 121.223 0.078 0.000 2.362 81 L HA -0.102 4.238 4.340 -0.000 0.000 0.219 81 L C 1.338 178.183 176.870 -0.041 0.000 1.134 81 L CA 0.465 55.299 54.840 -0.010 0.000 0.807 81 L CB -0.022 41.931 42.059 -0.178 0.000 0.927 81 L HN 0.310 nan 8.230 nan 0.000 0.447 82 D N 0.361 120.617 120.400 -0.239 0.000 2.158 82 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 82 D C 1.556 177.501 176.300 -0.591 0.000 0.995 82 D CA 1.107 54.592 54.000 -0.859 0.000 0.846 82 D CB -0.161 40.231 40.800 -0.678 0.000 0.941 82 D HN 0.272 nan 8.370 nan 0.000 0.456 83 N N -0.491 118.063 118.700 -0.244 0.000 2.398 83 N HA 0.017 4.757 4.740 -0.000 0.000 0.188 83 N C 1.125 176.639 175.510 0.005 0.000 1.122 83 N CA 0.090 53.076 53.050 -0.106 0.000 0.866 83 N CB 1.088 39.538 38.487 -0.062 0.000 0.970 83 N HN 0.132 nan 8.380 nan 0.000 0.462 84 V N -0.336 119.609 119.914 0.051 0.000 2.948 84 V HA 0.246 4.366 4.120 -0.000 0.000 0.234 84 V C 0.843 177.043 176.094 0.176 0.000 1.205 84 V CA 0.259 62.624 62.300 0.109 0.000 1.234 84 V CB 0.549 32.434 31.823 0.105 0.000 1.020 84 V HN 0.032 nan 8.190 nan 0.000 0.491 85 L N 2.512 123.886 121.223 0.253 0.000 2.379 85 L HA 0.417 4.757 4.340 -0.000 0.000 0.269 85 L C -2.185 174.980 176.870 0.491 0.000 1.084 85 L CA -1.741 53.286 54.840 0.311 0.000 0.802 85 L CB 1.428 43.675 42.059 0.313 0.000 1.175 85 L HN 0.130 nan 8.230 nan 0.000 0.448 86 P HA -0.017 nan 4.420 nan 0.000 0.272 86 P C 0.067 177.357 177.300 -0.017 0.000 1.240 86 P CA -0.199 63.048 63.100 0.245 0.000 0.791 86 P CB 0.801 32.583 31.700 0.135 0.000 0.978 87 E N 0.595 120.486 120.200 -0.513 0.000 2.077 87 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 87 E C -0.310 175.905 176.600 -0.642 0.000 0.989 87 E CA 0.947 56.526 56.400 -1.368 0.000 0.800 87 E CB -0.027 28.962 29.700 -1.186 0.000 0.746 87 E HN 0.403 nan 8.360 nan 0.000 0.452 88 W N 0.512 121.654 121.300 -0.263 0.000 2.496 88 W HA 0.417 5.077 4.660 -0.000 0.000 0.327 88 W C -0.376 176.097 176.519 -0.078 0.000 1.086 88 W CA -0.730 56.531 57.345 -0.139 0.000 1.222 88 W CB 1.604 30.957 29.460 -0.179 0.000 1.304 88 W HN -0.102 nan 8.180 nan 0.000 0.547 89 V N 0.009 120.052 119.914 0.214 0.000 3.206 89 V HA 0.693 4.813 4.120 -0.000 0.000 0.305 89 V C -0.785 175.364 176.094 0.092 0.000 1.257 89 V CA -1.843 60.519 62.300 0.103 0.000 1.057 89 V CB 2.140 33.982 31.823 0.032 0.000 1.075 89 V HN 0.610 nan 8.190 nan 0.000 0.443 90 R N 0.270 120.777 120.500 0.013 0.000 2.832 90 R HA 0.879 5.219 4.340 -0.000 0.000 0.271 90 R C -1.050 175.130 176.300 -0.199 0.000 0.996 90 R CA -0.587 55.490 56.100 -0.038 0.000 0.977 90 R CB 2.284 32.565 30.300 -0.031 0.000 1.168 90 R HN 1.052 nan 8.270 nan 0.000 0.482 91 V N -1.436 118.329 119.914 -0.247 0.000 2.715 91 V HA 1.000 5.120 4.120 -0.000 0.000 0.310 91 V C -0.100 175.789 176.094 -0.343 0.000 1.054 91 V CA -0.421 61.597 62.300 -0.470 0.000 0.928 91 V CB 1.641 33.147 31.823 -0.529 0.000 1.007 91 V HN 0.916 nan 8.190 nan 0.000 0.437 92 G N 2.460 110.713 108.800 -0.911 0.000 2.600 92 G HA2 0.642 4.602 3.960 -0.000 0.000 0.293 92 G HA3 0.642 4.602 3.960 -0.000 0.000 0.293 92 G C -1.890 172.419 174.900 -0.986 0.000 1.408 92 G CA -1.046 43.583 45.100 -0.785 0.000 0.782 92 G HN 0.878 nan 8.290 nan 0.000 0.482 93 L N 0.712 121.460 121.223 -0.792 0.000 2.346 93 L HA 0.740 5.080 4.340 -0.000 0.000 0.276 93 L C 0.028 176.795 176.870 -0.172 0.000 1.006 93 L CA -0.824 53.636 54.840 -0.634 0.000 0.817 93 L CB 2.042 43.494 42.059 -1.012 0.000 1.272 93 L HN 0.530 nan 8.230 nan 0.000 0.421 94 S N 1.589 117.232 115.700 -0.095 0.000 2.568 94 S HA 0.946 5.416 4.470 -0.000 0.000 0.293 94 S C -1.040 173.464 174.600 -0.159 0.000 1.089 94 S CA -0.264 57.862 58.200 -0.124 0.000 0.945 94 S CB 1.980 65.038 63.200 -0.236 0.000 1.077 94 S HN 0.764 nan 8.310 nan 0.000 0.485 95 A N 1.776 124.512 122.820 -0.140 0.000 2.609 95 A HA 0.898 5.218 4.320 -0.000 0.000 0.291 95 A C -0.752 176.781 177.584 -0.085 0.000 1.096 95 A CA -0.448 51.528 52.037 -0.102 0.000 0.684 95 A CB 1.380 20.326 19.000 -0.090 0.000 1.282 95 A HN 1.537 nan 8.150 nan 0.000 0.412 96 S N -0.603 115.063 115.700 -0.057 0.000 2.607 96 S HA 0.918 5.388 4.470 -0.000 0.000 0.273 96 S C -0.428 174.151 174.600 -0.036 0.000 1.148 96 S CA 0.122 58.291 58.200 -0.052 0.000 0.833 96 S CB 1.504 64.672 63.200 -0.053 0.000 1.130 96 S HN 2.137 nan 8.310 nan 0.000 0.470 97 T N -1.970 112.557 114.554 -0.045 0.000 2.887 97 T HA 0.924 5.274 4.350 -0.000 0.000 0.292 97 T C 0.379 175.031 174.700 -0.080 0.000 1.087 97 T CA -0.226 61.843 62.100 -0.051 0.000 1.009 97 T CB 1.257 70.104 68.868 -0.036 0.000 1.203 97 T HN 1.317 nan 8.240 nan 0.000 0.518 98 G N -0.336 108.392 108.800 -0.120 0.000 3.382 98 G HA2 0.424 4.384 3.960 -0.000 0.000 0.183 98 G HA3 0.424 4.384 3.960 -0.000 0.000 0.183 98 G C 0.652 175.422 174.900 -0.217 0.000 1.246 98 G CA -0.328 44.676 45.100 -0.161 0.000 0.828 98 G HN 0.759 nan 8.290 nan 0.000 0.728 99 L N -0.530 120.488 121.223 -0.342 0.000 2.042 99 L HA 0.079 4.419 4.340 -0.000 0.000 0.210 99 L C 0.636 177.160 176.870 -0.576 0.000 1.076 99 L CA 1.353 55.884 54.840 -0.515 0.000 0.749 99 L CB -0.276 41.319 42.059 -0.773 0.000 0.893 99 L HN 0.335 nan 8.230 nan 0.000 0.432 100 Y N -0.113 120.077 120.300 -0.183 0.000 2.519 100 Y HA 0.451 5.001 4.550 -0.000 0.000 0.324 100 Y C 0.163 175.987 175.900 -0.126 0.000 1.214 100 Y CA -1.129 56.888 58.100 -0.138 0.000 1.260 100 Y CB 0.813 39.152 38.460 -0.202 0.000 1.311 100 Y HN -0.038 nan 8.280 nan 0.000 0.505 101 K N -0.125 120.347 120.400 0.119 0.000 2.548 101 K HA 0.728 5.048 4.320 -0.000 0.000 0.282 101 K C -1.913 174.721 176.600 0.057 0.000 1.006 101 K CA -1.003 55.316 56.287 0.054 0.000 0.892 101 K CB 3.309 35.833 32.500 0.041 0.000 1.499 101 K HN 0.814 nan 8.250 nan 0.000 0.433 102 E N -0.246 119.981 120.200 0.046 0.000 2.389 102 E HA 0.135 4.485 4.350 -0.000 0.000 0.281 102 E C -1.228 175.405 176.600 0.055 0.000 1.072 102 E CA -1.040 55.395 56.400 0.058 0.000 0.845 102 E CB 1.160 30.901 29.700 0.070 0.000 1.239 102 E HN 0.710 nan 8.360 nan 0.000 0.434 103 T N -0.065 114.530 114.554 0.068 0.000 2.930 103 T HA 0.218 4.568 4.350 -0.000 0.000 0.306 103 T C -0.016 174.737 174.700 0.089 0.000 1.045 103 T CA -0.301 61.841 62.100 0.069 0.000 1.134 103 T CB -0.013 68.904 68.868 0.082 0.000 0.961 103 T HN 0.549 nan 8.240 nan 0.000 0.545 104 N N 1.436 120.174 118.700 0.063 0.000 2.735 104 N HA 0.222 4.962 4.740 -0.000 0.000 0.312 104 N C -0.956 174.588 175.510 0.056 0.000 1.843 104 N CA -0.476 52.612 53.050 0.063 0.000 0.945 104 N CB 0.849 39.339 38.487 0.006 0.000 1.299 104 N HN 0.587 nan 8.380 nan 0.000 0.489 105 T N 1.445 116.066 114.554 0.111 0.000 2.780 105 T HA 0.272 4.622 4.350 -0.000 0.000 0.294 105 T C 0.264 175.053 174.700 0.148 0.000 0.949 105 T CA -0.111 62.043 62.100 0.090 0.000 1.074 105 T CB 0.880 69.812 68.868 0.107 0.000 0.910 105 T HN 0.097 nan 8.240 nan 0.000 0.501 106 I N 4.739 125.343 120.570 0.057 0.000 2.321 106 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 106 I C 0.623 176.867 176.117 0.211 0.000 0.998 106 I CA -0.472 60.907 61.300 0.133 0.000 1.227 106 I CB 1.317 39.293 38.000 -0.039 0.000 1.368 106 I HN 0.575 nan 8.210 nan 0.000 0.466 107 L N 4.619 126.043 121.223 0.336 0.000 2.354 107 L HA 0.091 4.431 4.340 -0.000 0.000 0.212 107 L C 0.799 177.974 176.870 0.508 0.000 1.091 107 L CA 0.693 55.753 54.840 0.367 0.000 0.828 107 L CB -0.034 42.163 42.059 0.230 0.000 0.973 107 L HN 0.823 nan 8.230 nan 0.000 0.461 108 S N -2.875 113.166 115.700 0.568 0.000 2.567 108 S HA 0.541 5.011 4.470 -0.000 0.000 0.270 108 S C -2.098 172.956 174.600 0.757 0.000 1.152 108 S CA -0.781 57.761 58.200 0.570 0.000 0.835 108 S CB 1.595 64.990 63.200 0.325 0.000 1.115 108 S HN 0.086 nan 8.310 nan 0.000 0.459 109 W N 2.174 123.788 121.300 0.524 0.000 3.775 109 W HA 0.641 5.301 4.660 -0.000 0.000 0.315 109 W C -1.351 175.423 176.519 0.425 0.000 1.169 109 W CA -0.084 57.604 57.345 0.570 0.000 1.266 109 W CB 1.272 31.177 29.460 0.742 0.000 1.269 109 W HN 1.311 nan 8.180 nan 0.000 0.471 110 S N 4.289 120.078 115.700 0.147 0.000 2.632 110 S HA 0.922 5.392 4.470 -0.000 0.000 0.289 110 S C -1.531 172.823 174.600 -0.409 0.000 1.115 110 S CA -0.702 57.316 58.200 -0.302 0.000 0.889 110 S CB 2.917 66.051 63.200 -0.110 0.000 1.116 110 S HN 0.823 nan 8.310 nan 0.000 0.486 111 F N 0.060 119.419 119.950 -0.985 0.000 2.654 111 F HA 0.608 5.135 4.527 -0.000 0.000 0.314 111 F C -1.556 173.887 175.800 -0.595 0.000 1.116 111 F CA 0.040 57.539 58.000 -0.834 0.000 1.017 111 F CB 1.754 40.004 39.000 -1.251 0.000 1.285 111 F HN 0.776 nan 8.300 nan 0.000 0.448 112 T N 3.570 117.462 114.554 -1.104 0.000 2.916 112 T HA 0.537 4.887 4.350 -0.000 0.000 0.298 112 T C -1.457 172.724 174.700 -0.864 0.000 1.031 112 T CA -0.751 60.930 62.100 -0.698 0.000 0.993 112 T CB 1.725 70.413 68.868 -0.300 0.000 1.045 112 T HN 0.556 nan 8.240 nan 0.000 0.454 113 S N 2.318 117.739 115.700 -0.465 0.000 2.605 113 S HA 0.631 5.101 4.470 -0.000 0.000 0.308 113 S C -1.048 173.528 174.600 -0.039 0.000 1.113 113 S CA -0.747 57.370 58.200 -0.138 0.000 1.049 113 S CB 0.428 63.713 63.200 0.142 0.000 1.001 113 S HN 0.550 nan 8.310 nan 0.000 0.480 114 K N 2.637 123.029 120.400 -0.015 0.000 2.371 114 K HA 0.616 4.936 4.320 -0.000 0.000 0.251 114 K C -1.703 174.896 176.600 -0.002 0.000 0.934 114 K CA -0.818 55.460 56.287 -0.015 0.000 0.798 114 K CB 1.792 34.269 32.500 -0.039 0.000 1.204 114 K HN 0.318 nan 8.250 nan 0.000 0.427 115 L N 3.013 124.225 121.223 -0.018 0.000 2.343 115 L HA 0.387 4.727 4.340 -0.000 0.000 0.278 115 L C -1.275 175.581 176.870 -0.023 0.000 0.996 115 L CA -0.313 54.503 54.840 -0.041 0.000 0.831 115 L CB 1.250 43.240 42.059 -0.114 0.000 1.232 115 L HN 0.466 nan 8.230 nan 0.000 0.413 116 K N 2.505 122.894 120.400 -0.018 0.000 2.358 116 K HA 0.598 4.918 4.320 -0.000 0.000 0.260 116 K C -0.215 176.380 176.600 -0.009 0.000 0.956 116 K CA -0.436 55.846 56.287 -0.009 0.000 0.834 116 K CB 1.764 34.255 32.500 -0.014 0.000 1.102 116 K HN 0.669 nan 8.250 nan 0.000 0.431 117 S N 0.965 116.664 115.700 -0.001 0.000 2.745 117 S HA 0.181 4.651 4.470 -0.000 0.000 0.292 117 S C 0.851 175.447 174.600 -0.006 0.000 1.127 117 S CA -0.769 57.432 58.200 0.002 0.000 1.007 117 S CB 0.671 63.880 63.200 0.014 0.000 1.165 117 S HN 0.726 nan 8.310 nan 0.000 0.544 118 N N 0.180 118.878 118.700 -0.004 0.000 2.412 118 N HA -0.003 4.737 4.740 -0.000 0.000 0.184 118 N C 1.009 176.504 175.510 -0.025 0.000 1.101 118 N CA 0.350 53.390 53.050 -0.016 0.000 0.881 118 N CB -0.172 38.310 38.487 -0.008 0.000 0.969 118 N HN 0.428 nan 8.380 nan 0.000 0.459 119 S N -0.187 115.504 115.700 -0.015 0.000 2.406 119 S HA 0.054 4.524 4.470 -0.000 0.000 0.224 119 S C 0.888 175.481 174.600 -0.013 0.000 1.030 119 S CA 0.533 58.730 58.200 -0.006 0.000 0.958 119 S CB 0.245 63.453 63.200 0.014 0.000 0.811 119 S HN 0.361 nan 8.310 nan 0.000 0.489 120 T N -0.208 114.330 114.554 -0.027 0.000 2.910 120 T HA 0.389 4.739 4.350 -0.000 0.000 0.287 120 T C -0.388 174.294 174.700 -0.030 0.000 1.050 120 T CA -0.593 61.452 62.100 -0.092 0.000 1.011 120 T CB 0.868 69.627 68.868 -0.182 0.000 1.195 120 T HN 0.215 nan 8.240 nan 0.000 0.540 121 H N 0.032 119.100 119.070 -0.002 0.000 3.100 121 H HA -0.111 4.445 4.556 -0.000 0.000 0.271 121 H C -0.212 175.116 175.328 0.001 0.000 1.116 121 H CA 0.914 56.960 56.048 -0.004 0.000 1.177 121 H CB -0.932 28.828 29.762 -0.003 0.000 1.294 121 H HN 0.530 nan 8.280 nan 0.000 0.334 122 E N 1.417 121.671 120.200 0.089 0.000 2.028 122 E HA 0.170 4.520 4.350 -0.000 0.000 0.275 122 E C 0.204 176.832 176.600 0.047 0.000 1.171 122 E CA -0.087 56.352 56.400 0.065 0.000 1.186 122 E CB 0.044 29.774 29.700 0.050 0.000 1.256 122 E HN 0.167 nan 8.360 nan 0.000 0.474 123 T N 2.330 116.913 114.554 0.048 0.000 2.851 123 T HA 0.182 4.532 4.350 -0.000 0.000 0.298 123 T C 0.311 175.033 174.700 0.036 0.000 0.977 123 T CA -0.404 61.714 62.100 0.030 0.000 1.126 123 T CB 0.340 69.222 68.868 0.023 0.000 0.916 123 T HN 0.134 nan 8.240 nan 0.000 0.529 124 N N 1.683 120.402 118.700 0.032 0.000 2.473 124 N HA 0.695 5.435 4.740 -0.000 0.000 0.291 124 N C -0.681 174.850 175.510 0.036 0.000 1.083 124 N CA -0.501 52.578 53.050 0.048 0.000 0.951 124 N CB 1.493 40.020 38.487 0.067 0.000 1.164 124 N HN 0.797 nan 8.380 nan 0.000 0.480 125 A N 0.978 123.830 122.820 0.054 0.000 2.539 125 A HA 0.750 5.070 4.320 -0.000 0.000 0.296 125 A C -1.736 175.900 177.584 0.087 0.000 1.073 125 A CA -0.525 51.539 52.037 0.045 0.000 0.700 125 A CB 1.187 20.194 19.000 0.012 0.000 1.296 125 A HN 0.524 nan 8.150 nan 0.000 0.405 126 L N 1.175 122.454 121.223 0.092 0.000 2.408 126 L HA 0.814 5.154 4.340 -0.000 0.000 0.268 126 L C -1.086 175.821 176.870 0.062 0.000 0.986 126 L CA -0.124 54.794 54.840 0.130 0.000 0.820 126 L CB 2.055 44.256 42.059 0.236 0.000 1.303 126 L HN 0.951 nan 8.230 nan 0.000 0.411 127 H N 3.963 122.979 119.070 -0.091 0.000 2.771 127 H HA 0.722 5.278 4.556 -0.000 0.000 0.361 127 H C -1.750 173.435 175.328 -0.239 0.000 1.108 127 H CA -0.653 55.248 56.048 -0.245 0.000 1.201 127 H CB 1.369 31.003 29.762 -0.212 0.000 1.681 127 H HN 0.490 nan 8.280 nan 0.000 0.534 128 F N 2.994 122.298 119.950 -1.077 0.000 2.599 128 F HA 0.617 5.144 4.527 -0.000 0.000 0.311 128 F C -1.570 173.447 175.800 -1.305 0.000 1.076 128 F CA -1.400 55.894 58.000 -1.177 0.000 0.937 128 F CB 1.778 40.022 39.000 -1.260 0.000 1.282 128 F HN 0.586 nan 8.300 nan 0.000 0.460 129 M N 3.648 122.729 119.600 -0.865 0.000 2.271 129 M HA 0.599 5.079 4.480 -0.000 0.000 0.285 129 M C -2.511 173.414 176.300 -0.625 0.000 1.059 129 M CA -0.376 54.567 55.300 -0.595 0.000 0.940 129 M CB 1.667 34.092 32.600 -0.291 0.000 1.636 129 M HN 0.661 nan 8.290 nan 0.000 0.460 130 F N 4.100 124.026 119.950 -0.040 0.000 2.375 130 F HA 0.450 4.977 4.527 -0.000 0.000 0.361 130 F C 0.784 176.473 175.800 -0.185 0.000 1.117 130 F CA -0.658 57.200 58.000 -0.238 0.000 1.037 130 F CB 0.894 39.568 39.000 -0.544 0.000 1.192 130 F HN 0.603 nan 8.300 nan 0.000 0.452 131 N N 1.664 120.354 118.700 -0.016 0.000 2.282 131 N HA 0.008 4.748 4.740 -0.000 0.000 0.185 131 N C -0.190 175.320 175.510 0.001 0.000 1.099 131 N CA 0.253 53.324 53.050 0.036 0.000 0.878 131 N CB 0.685 39.202 38.487 0.050 0.000 0.993 131 N HN 0.614 nan 8.380 nan 0.000 0.481 132 Q N -0.174 119.557 119.800 -0.115 0.000 2.305 132 Q HA 0.396 4.736 4.340 -0.000 0.000 0.271 132 Q C -1.733 174.106 176.000 -0.269 0.000 1.046 132 Q CA -0.448 55.313 55.803 -0.069 0.000 0.798 132 Q CB 1.345 30.089 28.738 0.011 0.000 1.286 132 Q HN -0.115 nan 8.270 nan 0.000 0.435 133 F N 1.442 121.465 119.950 0.122 0.000 2.443 133 F HA 0.515 5.042 4.527 -0.000 0.000 0.335 133 F C 0.366 176.195 175.800 0.049 0.000 1.104 133 F CA -0.526 57.512 58.000 0.064 0.000 1.013 133 F CB 1.931 40.946 39.000 0.024 0.000 1.136 133 F HN 0.498 nan 8.300 nan 0.000 0.470 134 S N 2.087 117.890 115.700 0.172 0.000 2.608 134 S HA 0.375 4.845 4.470 -0.000 0.000 0.291 134 S C 0.962 175.622 174.600 0.100 0.000 1.146 134 S CA -1.009 57.258 58.200 0.111 0.000 1.043 134 S CB 1.917 65.160 63.200 0.071 0.000 1.037 134 S HN 0.671 nan 8.310 nan 0.000 0.520 135 K N 0.390 120.832 120.400 0.070 0.000 2.059 135 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 135 K C 0.144 176.764 176.600 0.034 0.000 1.050 135 K CA 2.144 58.459 56.287 0.047 0.000 0.927 135 K CB -0.293 32.228 32.500 0.034 0.000 0.714 135 K HN 0.807 nan 8.250 nan 0.000 0.447 136 D N 0.799 121.216 120.400 0.029 0.000 2.551 136 D HA 0.009 4.649 4.640 -0.000 0.000 0.294 136 D C -0.777 175.529 176.300 0.011 0.000 1.201 136 D CA -0.198 53.810 54.000 0.014 0.000 0.941 136 D CB 0.349 41.152 40.800 0.005 0.000 0.995 136 D HN -0.180 nan 8.370 nan 0.000 0.502 137 Q N 2.264 122.076 119.800 0.019 0.000 2.513 137 Q HA 0.071 4.411 4.340 -0.000 0.000 0.227 137 Q C 0.787 176.774 176.000 -0.020 0.000 1.257 137 Q CA 0.183 55.994 55.803 0.014 0.000 0.915 137 Q CB 0.836 29.587 28.738 0.022 0.000 1.507 137 Q HN 0.513 nan 8.270 nan 0.000 0.543 138 K N 0.709 121.081 120.400 -0.047 0.000 2.362 138 K HA -0.126 4.194 4.320 -0.000 0.000 0.200 138 K C 0.575 177.042 176.600 -0.221 0.000 1.046 138 K CA 1.062 57.279 56.287 -0.115 0.000 0.952 138 K CB 0.387 32.803 32.500 -0.141 0.000 0.753 138 K HN 0.411 nan 8.250 nan 0.000 0.466 139 D N 0.169 120.476 120.400 -0.154 0.000 2.328 139 D HA -0.003 4.637 4.640 -0.000 0.000 0.226 139 D C 0.215 176.405 176.300 -0.184 0.000 1.066 139 D CA 0.168 54.030 54.000 -0.230 0.000 0.861 139 D CB -0.024 40.736 40.800 -0.067 0.000 0.912 139 D HN 0.045 nan 8.370 nan 0.000 0.521 140 L N 0.553 121.737 121.223 -0.064 0.000 2.365 140 L HA 0.455 4.795 4.340 -0.000 0.000 0.273 140 L C -0.245 176.645 176.870 0.035 0.000 1.000 140 L CA -1.043 53.781 54.840 -0.025 0.000 0.819 140 L CB 2.600 44.624 42.059 -0.057 0.000 1.284 140 L HN -0.187 nan 8.230 nan 0.000 0.418 141 I N 4.356 124.937 120.570 0.019 0.000 2.297 141 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 141 I C -0.352 175.757 176.117 -0.014 0.000 1.033 141 I CA -0.301 60.995 61.300 -0.007 0.000 1.253 141 I CB 0.914 38.869 38.000 -0.075 0.000 1.396 141 I HN 0.332 nan 8.210 nan 0.000 0.476 142 L N 7.290 128.500 121.223 -0.021 0.000 2.289 142 L HA 0.444 4.784 4.340 -0.000 0.000 0.285 142 L C -0.192 176.653 176.870 -0.042 0.000 1.049 142 L CA -0.394 54.423 54.840 -0.038 0.000 0.804 142 L CB 1.093 43.126 42.059 -0.043 0.000 1.195 142 L HN 0.579 nan 8.230 nan 0.000 0.428 143 Q N 1.482 121.252 119.800 -0.050 0.000 2.375 143 Q HA 0.585 4.925 4.340 -0.000 0.000 0.271 143 Q C 0.388 176.349 176.000 -0.066 0.000 1.074 143 Q CA -0.108 55.661 55.803 -0.056 0.000 0.808 143 Q CB 2.586 31.290 28.738 -0.056 0.000 1.327 143 Q HN 0.825 nan 8.270 nan 0.000 0.441 144 G N 2.325 111.087 108.800 -0.063 0.000 2.561 144 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.289 144 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.289 144 G C 0.015 174.880 174.900 -0.058 0.000 1.169 144 G CA 0.349 45.410 45.100 -0.064 0.000 0.980 144 G HN 0.722 nan 8.290 nan 0.000 0.550 145 D N 2.167 122.531 120.400 -0.061 0.000 2.340 145 D HA 0.440 5.080 4.640 -0.000 0.000 0.220 145 D C 1.396 177.660 176.300 -0.060 0.000 1.039 145 D CA 0.931 54.898 54.000 -0.055 0.000 0.866 145 D CB -0.166 40.603 40.800 -0.052 0.000 0.913 145 D HN 0.849 nan 8.370 nan 0.000 0.523 146 A N 1.007 123.784 122.820 -0.072 0.000 2.488 146 A HA 0.431 4.751 4.320 -0.000 0.000 0.249 146 A C 0.793 178.331 177.584 -0.077 0.000 1.083 146 A CA -0.002 51.982 52.037 -0.088 0.000 0.768 146 A CB 0.108 19.044 19.000 -0.107 0.000 1.017 146 A HN 0.151 nan 8.150 nan 0.000 0.496 147 T N -0.534 113.971 114.554 -0.082 0.000 2.906 147 T HA 0.824 5.174 4.350 -0.000 0.000 0.295 147 T C -0.238 174.413 174.700 -0.081 0.000 1.075 147 T CA -0.067 61.995 62.100 -0.063 0.000 1.005 147 T CB 1.638 70.482 68.868 -0.039 0.000 1.136 147 T HN 1.141 nan 8.240 nan 0.000 0.498 148 T N -2.367 112.162 114.554 -0.042 0.000 2.916 148 T HA 0.809 5.159 4.350 -0.000 0.000 0.292 148 T C 0.942 175.666 174.700 0.040 0.000 1.055 148 T CA -0.087 62.008 62.100 -0.007 0.000 1.009 148 T CB 1.328 70.227 68.868 0.052 0.000 1.118 148 T HN 1.908 nan 8.240 nan 0.000 0.497 149 G N 1.200 110.054 108.800 0.089 0.000 2.697 149 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.200 149 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.200 149 G C 0.350 175.296 174.900 0.076 0.000 1.106 149 G CA 0.041 45.192 45.100 0.085 0.000 0.748 149 G HN 1.580 nan 8.290 nan 0.000 0.503 150 T N 0.823 115.410 114.554 0.056 0.000 2.769 150 T HA 0.449 4.799 4.350 -0.000 0.000 0.293 150 T C 0.427 175.168 174.700 0.069 0.000 0.931 150 T CA 0.729 62.860 62.100 0.052 0.000 1.139 150 T CB 1.051 69.940 68.868 0.034 0.000 0.881 150 T HN 0.732 nan 8.240 nan 0.000 0.532 151 D N 2.152 122.595 120.400 0.071 0.000 3.059 151 D HA -0.209 4.431 4.640 -0.000 0.000 0.220 151 D C 1.190 177.559 176.300 0.114 0.000 1.169 151 D CA 1.519 55.569 54.000 0.083 0.000 0.902 151 D CB -1.619 39.229 40.800 0.079 0.000 1.116 151 D HN 1.462 nan 8.370 nan 0.000 0.417 152 G N -0.405 108.474 108.800 0.130 0.000 2.179 152 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.257 152 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.257 152 G C 0.134 175.223 174.900 0.315 0.000 1.010 152 G CA 0.575 45.787 45.100 0.187 0.000 0.736 152 G HN 0.465 nan 8.290 nan 0.000 0.513 153 N N -0.803 118.043 118.700 0.245 0.000 2.432 153 N HA 0.667 5.407 4.740 -0.000 0.000 0.292 153 N C -0.493 175.002 175.510 -0.026 0.000 1.193 153 N CA -0.821 52.359 53.050 0.217 0.000 0.878 153 N CB 1.684 40.246 38.487 0.125 0.000 1.252 153 N HN 0.314 nan 8.380 nan 0.000 0.520 154 L N 0.988 121.955 121.223 -0.426 0.000 2.262 154 L HA 0.363 4.703 4.340 -0.000 0.000 0.288 154 L C -0.396 176.309 176.870 -0.275 0.000 1.035 154 L CA -0.195 54.280 54.840 -0.609 0.000 0.820 154 L CB 0.380 41.641 42.059 -1.330 0.000 1.204 154 L HN 0.283 nan 8.230 nan 0.000 0.424 155 E N 5.947 126.049 120.200 -0.163 0.000 2.044 155 E HA 0.144 4.494 4.350 -0.000 0.000 0.282 155 E C 0.777 177.308 176.600 -0.114 0.000 1.031 155 E CA -0.047 56.297 56.400 -0.095 0.000 0.824 155 E CB 1.471 31.142 29.700 -0.047 0.000 1.076 155 E HN 0.793 nan 8.360 nan 0.000 0.395 156 L N 1.645 122.800 121.223 -0.114 0.000 2.109 156 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 156 L C 1.326 178.143 176.870 -0.089 0.000 1.086 156 L CA 1.089 55.854 54.840 -0.124 0.000 0.760 156 L CB -0.094 41.882 42.059 -0.139 0.000 0.910 156 L HN 0.414 nan 8.230 nan 0.000 0.437 157 T N -3.101 111.415 114.554 -0.063 0.000 2.942 157 T HA 0.412 4.761 4.350 -0.000 0.000 0.289 157 T C -0.185 174.494 174.700 -0.035 0.000 1.044 157 T CA -0.908 61.163 62.100 -0.049 0.000 1.023 157 T CB 2.053 70.898 68.868 -0.039 0.000 1.123 157 T HN -0.074 nan 8.240 nan 0.000 0.512 158 R N 0.465 120.946 120.500 -0.031 0.000 2.522 158 R HA 0.485 4.825 4.340 -0.000 0.000 0.284 158 R C -1.102 175.192 176.300 -0.011 0.000 1.032 158 R CA -0.035 56.052 56.100 -0.023 0.000 1.049 158 R CB -0.123 30.162 30.300 -0.024 0.000 0.956 158 R HN 0.563 nan 8.270 nan 0.000 0.422 159 V N 3.995 123.905 119.914 -0.007 0.000 2.789 159 V HA 0.298 4.418 4.120 -0.000 0.000 0.311 159 V C -0.138 175.958 176.094 0.003 0.000 1.073 159 V CA -0.827 61.475 62.300 0.004 0.000 0.921 159 V CB 2.001 33.830 31.823 0.010 0.000 1.009 159 V HN 1.036 nan 8.190 nan 0.000 0.426 160 S N 2.048 117.753 115.700 0.007 0.000 2.634 160 S HA 0.171 4.641 4.470 -0.000 0.000 0.261 160 S C 1.708 176.313 174.600 0.009 0.000 1.271 160 S CA 0.392 58.596 58.200 0.006 0.000 0.985 160 S CB 1.260 64.464 63.200 0.007 0.000 0.968 160 S HN 1.226 nan 8.310 nan 0.000 0.568 161 S N 1.535 117.240 115.700 0.008 0.000 2.392 161 S HA -0.270 4.200 4.470 -0.000 0.000 0.232 161 S C 1.180 175.788 174.600 0.014 0.000 1.041 161 S CA 1.880 60.087 58.200 0.010 0.000 1.026 161 S CB -1.347 61.858 63.200 0.009 0.000 0.845 161 S HN 0.972 nan 8.310 nan 0.000 0.465 162 N N 0.345 119.054 118.700 0.014 0.000 2.327 162 N HA 0.351 5.091 4.740 -0.000 0.000 0.231 162 N C 1.012 176.534 175.510 0.020 0.000 1.130 162 N CA 0.522 53.581 53.050 0.017 0.000 0.845 162 N CB -0.350 38.146 38.487 0.015 0.000 1.073 162 N HN 0.561 nan 8.380 nan 0.000 0.496 163 G N -1.365 107.448 108.800 0.022 0.000 2.184 163 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.264 163 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.264 163 G C -0.002 174.914 174.900 0.027 0.000 0.975 163 G CA 0.386 45.502 45.100 0.026 0.000 0.642 163 G HN 0.570 nan 8.290 nan 0.000 0.536 164 S N 2.624 118.338 115.700 0.022 0.000 2.474 164 S HA 0.546 5.016 4.470 -0.000 0.000 0.276 164 S C -1.577 173.036 174.600 0.021 0.000 1.227 164 S CA -0.905 57.309 58.200 0.023 0.000 1.050 164 S CB 1.298 64.510 63.200 0.020 0.000 0.939 164 S HN 0.341 nan 8.310 nan 0.000 0.490 165 P HA 0.144 nan 4.420 nan 0.000 0.275 165 P C -1.061 176.248 177.300 0.016 0.000 1.228 165 P CA -0.457 62.656 63.100 0.022 0.000 0.786 165 P CB 0.571 32.290 31.700 0.032 0.000 0.927 166 Q N 1.073 120.876 119.800 0.004 0.000 2.226 166 Q HA 0.499 4.839 4.340 -0.000 0.000 0.256 166 Q C 0.798 176.791 176.000 -0.012 0.000 0.962 166 Q CA -0.641 55.160 55.803 -0.004 0.000 0.887 166 Q CB 1.245 29.975 28.738 -0.013 0.000 1.282 166 Q HN 0.529 nan 8.270 nan 0.000 0.449 167 G N 0.100 108.887 108.800 -0.022 0.000 2.651 167 G HA2 0.250 4.210 3.960 -0.000 0.000 0.260 167 G HA3 0.250 4.210 3.960 -0.000 0.000 0.260 167 G C -0.249 174.618 174.900 -0.054 0.000 1.216 167 G CA -0.310 44.762 45.100 -0.046 0.000 0.913 167 G HN 0.665 nan 8.290 nan 0.000 0.535 168 S N -1.792 113.865 115.700 -0.072 0.000 3.631 168 S HA -0.159 4.311 4.470 -0.000 0.000 0.366 168 S C 0.259 174.826 174.600 -0.056 0.000 0.993 168 S CA 0.975 59.135 58.200 -0.068 0.000 1.167 168 S CB -1.573 61.588 63.200 -0.064 0.000 0.909 168 S HN 1.109 nan 8.310 nan 0.000 0.478 169 S N 0.060 115.728 115.700 -0.054 0.000 2.542 169 S HA 0.828 5.298 4.470 -0.000 0.000 0.293 169 S C -0.498 174.067 174.600 -0.058 0.000 1.089 169 S CA -0.296 57.873 58.200 -0.051 0.000 0.961 169 S CB 1.554 64.729 63.200 -0.042 0.000 1.062 169 S HN 0.782 nan 8.310 nan 0.000 0.483 170 V N 1.150 121.025 119.914 -0.065 0.000 2.932 170 V HA 0.992 5.112 4.120 -0.000 0.000 0.307 170 V C 0.170 176.214 176.094 -0.084 0.000 1.147 170 V CA -0.551 61.701 62.300 -0.079 0.000 0.951 170 V CB 1.275 33.043 31.823 -0.091 0.000 1.031 170 V HN 1.132 nan 8.190 nan 0.000 0.426 171 G N 2.430 111.172 108.800 -0.097 0.000 2.720 171 G HA2 0.795 4.755 3.960 -0.000 0.000 0.295 171 G HA3 0.795 4.755 3.960 -0.000 0.000 0.295 171 G C -1.565 173.268 174.900 -0.112 0.000 1.437 171 G CA -0.956 44.085 45.100 -0.098 0.000 0.886 171 G HN 0.734 nan 8.290 nan 0.000 0.509 172 R N -0.628 119.814 120.500 -0.096 0.000 2.774 172 R HA 0.815 5.155 4.340 -0.000 0.000 0.272 172 R C -0.959 175.300 176.300 -0.069 0.000 1.000 172 R CA -0.893 55.163 56.100 -0.074 0.000 0.906 172 R CB 2.601 32.892 30.300 -0.015 0.000 1.227 172 R HN 0.852 nan 8.270 nan 0.000 0.468 173 A N 1.998 124.768 122.820 -0.083 0.000 2.343 173 A HA 0.689 5.009 4.320 -0.000 0.000 0.308 173 A C -1.423 176.172 177.584 0.020 0.000 1.092 173 A CA -0.567 51.442 52.037 -0.047 0.000 0.751 173 A CB 0.839 19.787 19.000 -0.088 0.000 1.203 173 A HN 0.414 nan 8.150 nan 0.000 0.452 174 L N 2.210 123.485 121.223 0.086 0.000 2.341 174 L HA 0.528 4.868 4.340 -0.000 0.000 0.278 174 L C -0.273 176.694 176.870 0.161 0.000 1.005 174 L CA -0.330 54.570 54.840 0.100 0.000 0.818 174 L CB 1.592 43.659 42.059 0.012 0.000 1.259 174 L HN 0.727 nan 8.230 nan 0.000 0.418 175 F N 1.520 121.498 119.950 0.047 0.000 2.518 175 F HA 0.038 4.565 4.527 -0.000 0.000 0.359 175 F C 1.010 176.790 175.800 -0.032 0.000 1.118 175 F CA 0.166 58.076 58.000 -0.150 0.000 1.287 175 F CB 0.533 39.202 39.000 -0.553 0.000 1.132 175 F HN 0.524 nan 8.300 nan 0.000 0.587 176 Y N 4.248 123.943 120.300 -1.009 0.000 2.145 176 Y HA 0.059 4.609 4.550 -0.000 0.000 0.286 176 Y C 1.281 176.912 175.900 -0.448 0.000 1.145 176 Y CA 1.364 59.095 58.100 -0.614 0.000 1.148 176 Y CB -0.528 37.578 38.460 -0.589 0.000 0.981 176 Y HN 0.607 nan 8.280 nan 0.000 0.507 177 A N 1.398 123.992 122.820 -0.377 0.000 2.440 177 A HA 0.319 4.639 4.320 -0.000 0.000 0.251 177 A C -2.440 175.274 177.584 0.217 0.000 1.089 177 A CA -1.385 50.700 52.037 0.079 0.000 0.779 177 A CB -0.492 18.702 19.000 0.323 0.000 1.022 177 A HN 0.181 nan 8.150 nan 0.000 0.492 178 P HA 0.243 nan 4.420 nan 0.000 0.269 178 P C -0.739 176.862 177.300 0.500 0.000 1.209 178 P CA -0.003 63.263 63.100 0.277 0.000 0.776 178 P CB 0.651 32.456 31.700 0.175 0.000 0.876 179 V N 2.806 122.975 119.914 0.425 0.000 2.513 179 V HA 0.203 4.323 4.120 -0.000 0.000 0.299 179 V C 0.119 176.211 176.094 -0.004 0.000 1.035 179 V CA -0.494 61.983 62.300 0.294 0.000 0.889 179 V CB 1.153 33.118 31.823 0.237 0.000 0.988 179 V HN 0.575 nan 8.190 nan 0.000 0.440 180 H N 3.711 122.421 119.070 -0.599 0.000 2.872 180 H HA 0.300 4.856 4.556 -0.000 0.000 0.273 180 H C 0.519 175.532 175.328 -0.524 0.000 1.205 180 H CA -0.496 54.795 56.048 -1.261 0.000 1.342 180 H CB 1.018 29.865 29.762 -1.524 0.000 1.469 180 H HN 0.636 nan 8.280 nan 0.000 0.487 181 I N 6.330 126.754 120.570 -0.244 0.000 3.645 181 I HA 0.075 4.245 4.170 -0.000 0.000 0.300 181 I C -0.350 175.853 176.117 0.144 0.000 1.260 181 I CA 0.113 61.428 61.300 0.026 0.000 1.365 181 I CB 0.165 38.227 38.000 0.104 0.000 1.077 181 I HN 0.554 nan 8.210 nan 0.000 0.439 182 W N 0.018 121.256 121.300 -0.104 0.000 2.988 182 W HA 0.642 5.302 4.660 -0.000 0.000 0.355 182 W C -1.303 175.049 176.519 -0.279 0.000 1.233 182 W CA -0.856 56.417 57.345 -0.120 0.000 1.176 182 W CB 0.785 30.260 29.460 0.024 0.000 1.477 182 W HN -0.067 nan 8.180 nan 0.000 0.582 183 E N 0.276 120.648 120.200 0.286 0.000 2.388 183 E HA 0.245 4.595 4.350 -0.000 0.000 0.289 183 E C -0.059 176.750 176.600 0.349 0.000 0.944 183 E CA -0.260 56.224 56.400 0.141 0.000 0.792 183 E CB 2.405 31.965 29.700 -0.234 0.000 1.239 183 E HN 0.409 nan 8.360 nan 0.000 0.412 184 S N 2.156 118.107 115.700 0.418 0.000 2.380 184 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 184 S C 1.551 176.240 174.600 0.148 0.000 1.043 184 S CA 2.354 60.727 58.200 0.289 0.000 1.038 184 S CB -0.231 63.118 63.200 0.250 0.000 0.872 184 S HN 0.613 nan 8.310 nan 0.000 0.456 185 S N 0.113 115.885 115.700 0.119 0.000 2.556 185 S HA 0.587 5.057 4.470 -0.000 0.000 0.216 185 S C 0.480 175.108 174.600 0.046 0.000 0.970 185 S CA 0.179 58.421 58.200 0.070 0.000 0.912 185 S CB -0.007 63.232 63.200 0.066 0.000 0.790 185 S HN 0.597 nan 8.310 nan 0.000 0.504 186 A N 1.168 124.017 122.820 0.047 0.000 2.511 186 A HA 0.484 4.804 4.320 -0.000 0.000 0.242 186 A C 1.274 178.868 177.584 0.017 0.000 1.069 186 A CA -0.325 51.724 52.037 0.021 0.000 0.763 186 A CB 0.227 19.236 19.000 0.016 0.000 1.001 186 A HN 0.320 nan 8.150 nan 0.000 0.498 187 V N 2.444 122.358 119.914 -0.000 0.000 2.488 187 V HA -0.030 4.090 4.120 -0.000 0.000 0.246 187 V C 0.501 176.582 176.094 -0.022 0.000 1.046 187 V CA 1.374 63.667 62.300 -0.013 0.000 1.053 187 V CB -0.391 31.419 31.823 -0.022 0.000 0.679 187 V HN 0.602 nan 8.190 nan 0.000 0.458 188 V N -0.241 119.660 119.914 -0.020 0.000 2.623 188 V HA 0.838 4.958 4.120 -0.000 0.000 0.304 188 V C -0.475 175.615 176.094 -0.007 0.000 1.054 188 V CA -0.565 61.716 62.300 -0.032 0.000 0.882 188 V CB 1.441 33.233 31.823 -0.051 0.000 1.002 188 V HN 0.202 nan 8.190 nan 0.000 0.424 189 A N 3.381 126.213 122.820 0.019 0.000 2.330 189 A HA 0.941 5.261 4.320 -0.000 0.000 0.313 189 A C -0.107 177.521 177.584 0.075 0.000 1.124 189 A CA -0.334 51.757 52.037 0.089 0.000 0.774 189 A CB 1.474 20.591 19.000 0.194 0.000 1.198 189 A HN 1.242 nan 8.150 nan 0.000 0.465 190 S N 1.214 116.957 115.700 0.071 0.000 2.549 190 S HA 0.911 5.381 4.470 -0.000 0.000 0.280 190 S C -0.710 173.961 174.600 0.118 0.000 1.109 190 S CA -0.668 57.527 58.200 -0.008 0.000 0.905 190 S CB 1.323 64.459 63.200 -0.108 0.000 1.081 190 S HN 1.594 nan 8.310 nan 0.000 0.477 191 F N -0.762 119.234 119.950 0.076 0.000 2.613 191 F HA 0.871 5.398 4.527 -0.000 0.000 0.310 191 F C -1.332 174.418 175.800 -0.083 0.000 1.085 191 F CA -0.930 57.020 58.000 -0.082 0.000 0.945 191 F CB 1.483 40.533 39.000 0.083 0.000 1.298 191 F HN 0.726 nan 8.300 nan 0.000 0.455 192 D N 1.228 121.580 120.400 -0.080 0.000 2.581 192 D HA 0.684 5.324 4.640 -0.000 0.000 0.232 192 D C -1.657 174.590 176.300 -0.089 0.000 1.143 192 D CA -0.843 53.135 54.000 -0.036 0.000 0.881 192 D CB 2.271 43.016 40.800 -0.092 0.000 1.500 192 D HN 1.010 nan 8.370 nan 0.000 0.458 193 A N 0.447 123.261 122.820 -0.011 0.000 2.515 193 A HA 0.698 5.018 4.320 -0.000 0.000 0.298 193 A C -0.983 176.630 177.584 0.048 0.000 1.059 193 A CA -0.590 51.441 52.037 -0.010 0.000 0.698 193 A CB 2.181 20.939 19.000 -0.403 0.000 1.289 193 A HN 0.440 nan 8.150 nan 0.000 0.404 194 T N 1.689 116.340 114.554 0.162 0.000 2.893 194 T HA 0.741 5.091 4.350 -0.000 0.000 0.293 194 T C -0.998 173.941 174.700 0.399 0.000 1.027 194 T CA -0.143 62.012 62.100 0.092 0.000 0.988 194 T CB 0.825 69.717 68.868 0.041 0.000 1.043 194 T HN 1.006 nan 8.240 nan 0.000 0.461 195 F N -0.481 119.558 119.950 0.149 0.000 2.643 195 F HA 0.866 5.393 4.527 -0.000 0.000 0.314 195 F C -0.319 175.582 175.800 0.168 0.000 1.096 195 F CA -1.156 56.999 58.000 0.259 0.000 0.953 195 F CB 1.160 40.320 39.000 0.267 0.000 1.345 195 F HN 0.542 nan 8.300 nan 0.000 0.468 196 T N 0.150 114.914 114.554 0.350 0.000 2.887 196 T HA 0.839 5.188 4.350 -0.000 0.000 0.288 196 T C -1.170 173.708 174.700 0.298 0.000 1.021 196 T CA -0.615 61.538 62.100 0.089 0.000 1.000 196 T CB 1.753 70.630 68.868 0.016 0.000 1.034 196 T HN 1.064 nan 8.240 nan 0.000 0.467 197 F N 1.097 121.157 119.950 0.183 0.000 2.619 197 F HA 0.803 5.330 4.527 -0.000 0.000 0.308 197 F C -1.904 174.012 175.800 0.194 0.000 1.097 197 F CA -1.848 56.289 58.000 0.228 0.000 0.953 197 F CB 1.493 40.681 39.000 0.312 0.000 1.287 197 F HN 0.589 nan 8.300 nan 0.000 0.446 198 L N 4.629 126.056 121.223 0.341 0.000 2.353 198 L HA 0.588 4.928 4.340 -0.000 0.000 0.270 198 L C -1.335 175.736 176.870 0.336 0.000 1.003 198 L CA -1.351 53.654 54.840 0.274 0.000 0.862 198 L CB 0.694 42.849 42.059 0.161 0.000 1.221 198 L HN 0.713 nan 8.230 nan 0.000 0.430 199 I N 4.969 125.805 120.570 0.442 0.000 2.304 199 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 199 I C -0.002 176.232 176.117 0.195 0.000 1.018 199 I CA -0.317 61.173 61.300 0.318 0.000 1.260 199 I CB 0.968 39.191 38.000 0.371 0.000 1.390 199 I HN 0.544 nan 8.210 nan 0.000 0.475 200 K N 4.354 124.833 120.400 0.132 0.000 2.482 200 K HA 0.529 4.848 4.320 -0.000 0.000 0.251 200 K C -1.331 175.309 176.600 0.067 0.000 0.936 200 K CA -0.428 55.910 56.287 0.085 0.000 0.791 200 K CB 2.097 34.643 32.500 0.076 0.000 1.213 200 K HN 0.488 nan 8.250 nan 0.000 0.428 201 S N 4.065 119.795 115.700 0.050 0.000 2.605 201 S HA 0.384 4.854 4.470 -0.000 0.000 0.308 201 S C -1.965 172.660 174.600 0.042 0.000 1.113 201 S CA -1.848 56.381 58.200 0.048 0.000 1.049 201 S CB 1.347 64.573 63.200 0.043 0.000 1.001 201 S HN 0.528 nan 8.310 nan 0.000 0.480 202 P HA 0.000 nan 4.420 nan 0.000 0.222 202 P C -0.410 176.910 177.300 0.033 0.000 1.147 202 P CA 1.021 64.143 63.100 0.036 0.000 0.790 202 P CB -0.253 31.469 31.700 0.036 0.000 0.780 203 D N -2.174 118.253 120.400 0.044 0.000 2.552 203 D HA 0.119 4.758 4.640 -0.000 0.000 0.285 203 D C -0.668 175.663 176.300 0.052 0.000 1.206 203 D CA -0.717 53.306 54.000 0.038 0.000 0.826 203 D CB -0.480 40.343 40.800 0.037 0.000 1.179 203 D HN -0.280 nan 8.370 nan 0.000 0.508 204 S N 1.289 117.012 115.700 0.038 0.000 3.042 204 S HA -0.157 4.313 4.470 -0.000 0.000 0.274 204 S C -0.041 174.606 174.600 0.078 0.000 0.852 204 S CA -0.024 58.198 58.200 0.038 0.000 1.921 204 S CB -0.954 62.251 63.200 0.007 0.000 1.412 204 S HN 0.585 nan 8.310 nan 0.000 0.654 205 H N 2.638 121.677 119.070 -0.051 0.000 2.380 205 H HA 0.239 4.795 4.556 -0.000 0.000 0.231 205 H C -2.835 172.464 175.328 -0.048 0.000 1.415 205 H CA -1.848 54.136 56.048 -0.107 0.000 1.433 205 H CB 0.930 30.548 29.762 -0.239 0.000 1.544 205 H HN 0.351 nan 8.280 nan 0.000 0.503 206 P HA 0.398 nan 4.420 nan 0.000 0.277 206 P C -0.958 176.334 177.300 -0.013 0.000 1.240 206 P CA -0.267 62.817 63.100 -0.027 0.000 0.798 206 P CB 2.358 34.056 31.700 -0.004 0.000 0.979 207 A N 1.474 124.310 122.820 0.025 0.000 2.612 207 A HA 0.454 4.773 4.320 -0.000 0.000 0.293 207 A C -0.165 177.431 177.584 0.020 0.000 1.075 207 A CA -0.434 51.622 52.037 0.032 0.000 0.680 207 A CB 0.921 19.843 19.000 -0.130 0.000 1.279 207 A HN 0.480 nan 8.150 nan 0.000 0.411 208 D N -0.379 120.036 120.400 0.024 0.000 2.469 208 D HA 0.408 5.048 4.640 -0.000 0.000 0.240 208 D C 0.753 177.100 176.300 0.080 0.000 1.087 208 D CA 1.499 55.535 54.000 0.060 0.000 0.876 208 D CB 1.497 42.310 40.800 0.022 0.000 1.160 208 D HN 1.252 nan 8.370 nan 0.000 0.497 209 G N 0.524 109.354 108.800 0.051 0.000 2.369 209 G HA2 0.198 4.158 3.960 -0.000 0.000 0.293 209 G HA3 0.198 4.158 3.960 -0.000 0.000 0.293 209 G C -1.799 173.097 174.900 -0.007 0.000 1.301 209 G CA -0.868 44.262 45.100 0.050 0.000 0.913 209 G HN 0.016 nan 8.290 nan 0.000 0.540 210 I N 0.290 120.833 120.570 -0.044 0.000 2.689 210 I HA 0.740 4.910 4.170 -0.000 0.000 0.299 210 I C 0.299 176.371 176.117 -0.076 0.000 1.059 210 I CA -0.998 60.242 61.300 -0.100 0.000 1.055 210 I CB 2.149 40.068 38.000 -0.136 0.000 1.243 210 I HN 1.055 nan 8.210 nan 0.000 0.425 211 A N 4.302 127.066 122.820 -0.094 0.000 2.498 211 A HA 0.748 5.068 4.320 -0.000 0.000 0.298 211 A C -1.524 176.034 177.584 -0.043 0.000 1.075 211 A CA -0.432 51.607 52.037 0.003 0.000 0.714 211 A CB 1.572 20.591 19.000 0.032 0.000 1.299 211 A HN 0.576 nan 8.150 nan 0.000 0.407 212 F N 2.588 122.531 119.950 -0.012 0.000 2.408 212 F HA 0.733 5.260 4.527 -0.000 0.000 0.344 212 F C -0.770 175.105 175.800 0.124 0.000 1.112 212 F CA -1.232 56.746 58.000 -0.036 0.000 1.096 212 F CB 0.744 39.858 39.000 0.189 0.000 1.129 212 F HN 0.581 nan 8.300 nan 0.000 0.486 213 F N 5.363 124.680 119.950 -1.055 0.000 2.613 213 F HA 0.800 5.327 4.527 -0.000 0.000 0.314 213 F C -1.968 173.332 175.800 -0.833 0.000 1.075 213 F CA -1.651 55.912 58.000 -0.729 0.000 0.945 213 F CB 1.285 40.040 39.000 -0.409 0.000 1.310 213 F HN 0.265 nan 8.300 nan 0.000 0.467 214 I N 2.819 123.172 120.570 -0.361 0.000 2.447 214 I HA 0.520 4.690 4.170 -0.000 0.000 0.287 214 I C -0.768 175.351 176.117 0.003 0.000 1.023 214 I CA -0.651 60.485 61.300 -0.274 0.000 1.083 214 I CB 2.024 39.882 38.000 -0.238 0.000 1.245 214 I HN 0.860 nan 8.210 nan 0.000 0.434 215 S N 4.654 120.370 115.700 0.026 0.000 2.634 215 S HA 0.486 4.956 4.470 -0.000 0.000 0.296 215 S C -0.472 174.157 174.600 0.048 0.000 1.104 215 S CA -1.059 57.194 58.200 0.088 0.000 0.920 215 S CB 1.743 65.068 63.200 0.209 0.000 1.111 215 S HN 0.682 nan 8.310 nan 0.000 0.493 216 N N 1.012 119.739 118.700 0.045 0.000 2.292 216 N HA -0.072 4.668 4.740 -0.000 0.000 0.242 216 N C 1.021 176.547 175.510 0.026 0.000 1.243 216 N CA -0.094 52.981 53.050 0.040 0.000 0.851 216 N CB 0.215 38.719 38.487 0.028 0.000 1.093 216 N HN 0.728 nan 8.380 nan 0.000 0.450 217 I N 0.015 120.599 120.570 0.024 0.000 2.208 217 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 217 I C 1.149 177.243 176.117 -0.038 0.000 1.097 217 I CA 1.650 62.949 61.300 -0.001 0.000 1.363 217 I CB -0.289 37.709 38.000 -0.005 0.000 1.051 217 I HN 0.637 nan 8.210 nan 0.000 0.413 218 D N -0.260 120.117 120.400 -0.039 0.000 2.460 218 D HA 0.016 4.656 4.640 -0.000 0.000 0.229 218 D C 0.593 176.865 176.300 -0.047 0.000 1.170 218 D CA -0.068 53.899 54.000 -0.056 0.000 0.827 218 D CB -0.201 40.565 40.800 -0.056 0.000 0.973 218 D HN -0.056 nan 8.370 nan 0.000 0.496 219 S N -0.075 115.606 115.700 -0.030 0.000 2.563 219 S HA 0.189 4.659 4.470 -0.000 0.000 0.294 219 S C -0.005 174.562 174.600 -0.055 0.000 1.279 219 S CA 0.027 58.204 58.200 -0.039 0.000 1.069 219 S CB 0.225 63.426 63.200 0.002 0.000 0.828 219 S HN 0.262 nan 8.310 nan 0.000 0.497 220 S N 3.316 118.964 115.700 -0.086 0.000 2.634 220 S HA 0.512 4.982 4.470 -0.000 0.000 0.296 220 S C -0.314 174.200 174.600 -0.143 0.000 1.104 220 S CA -0.765 57.377 58.200 -0.096 0.000 0.920 220 S CB 0.967 64.119 63.200 -0.080 0.000 1.111 220 S HN 0.729 nan 8.310 nan 0.000 0.493 221 I N 3.264 123.748 120.570 -0.144 0.000 2.662 221 I HA 0.084 4.254 4.170 -0.000 0.000 0.285 221 I C -2.120 173.912 176.117 -0.141 0.000 1.161 221 I CA -1.230 59.967 61.300 -0.172 0.000 1.415 221 I CB 0.099 38.015 38.000 -0.140 0.000 1.385 221 I HN 0.318 nan 8.210 nan 0.000 0.552 222 P HA -0.017 nan 4.420 nan 0.000 0.269 222 P C -0.256 176.996 177.300 -0.080 0.000 1.209 222 P CA -0.206 62.829 63.100 -0.108 0.000 0.776 222 P CB 0.560 32.195 31.700 -0.110 0.000 0.876 223 S N 2.122 117.787 115.700 -0.058 0.000 2.575 223 S HA 0.253 4.723 4.470 -0.000 0.000 0.295 223 S C 1.505 176.080 174.600 -0.041 0.000 1.267 223 S CA 1.001 59.173 58.200 -0.046 0.000 1.074 223 S CB -1.340 61.838 63.200 -0.036 0.000 0.829 223 S HN 0.906 nan 8.310 nan 0.000 0.497 224 G N 3.130 111.904 108.800 -0.043 0.000 2.162 224 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 224 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 224 G C 0.563 175.441 174.900 -0.038 0.000 0.976 224 G CA 0.697 45.775 45.100 -0.037 0.000 0.655 224 G HN 1.715 nan 8.290 nan 0.000 0.533 225 S N 0.539 116.209 115.700 -0.050 0.000 2.840 225 S HA 0.410 4.880 4.470 -0.000 0.000 0.235 225 S C 1.211 175.777 174.600 -0.056 0.000 0.968 225 S CA 0.874 59.045 58.200 -0.048 0.000 1.026 225 S CB -0.408 62.745 63.200 -0.079 0.000 0.788 225 S HN 1.442 nan 8.310 nan 0.000 0.487 226 T N -1.505 113.017 114.554 -0.054 0.000 2.652 226 T HA 0.565 4.914 4.350 -0.000 0.000 0.319 226 T C 1.376 176.050 174.700 -0.043 0.000 1.029 226 T CA -0.000 62.067 62.100 -0.055 0.000 0.990 226 T CB -0.451 68.381 68.868 -0.059 0.000 1.098 226 T HN 1.272 nan 8.240 nan 0.000 0.520 227 G N 1.652 110.421 108.800 -0.051 0.000 2.596 227 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.295 227 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.295 227 G C 0.759 175.656 174.900 -0.005 0.000 1.240 227 G CA 0.936 46.007 45.100 -0.049 0.000 0.985 227 G HN 1.253 nan 8.290 nan 0.000 0.555 228 R N 0.373 120.888 120.500 0.026 0.000 2.293 228 R HA 0.231 4.571 4.340 -0.000 0.000 0.219 228 R C 2.297 178.640 176.300 0.073 0.000 1.091 228 R CA 1.705 57.851 56.100 0.077 0.000 1.004 228 R CB -0.332 30.029 30.300 0.101 0.000 0.865 228 R HN 0.445 nan 8.270 nan 0.000 0.469 229 L N 0.739 121.995 121.223 0.055 0.000 2.567 229 L HA 0.215 4.555 4.340 -0.000 0.000 0.225 229 L C 0.486 177.404 176.870 0.079 0.000 1.119 229 L CA 0.013 54.909 54.840 0.094 0.000 0.871 229 L CB -0.088 42.015 42.059 0.074 0.000 1.036 229 L HN 0.227 nan 8.230 nan 0.000 0.459 230 L N 0.514 121.747 121.223 0.017 0.000 4.040 230 L HA -0.278 4.062 4.340 -0.000 0.000 0.410 230 L C 1.136 177.933 176.870 -0.121 0.000 1.187 230 L CA 0.277 55.100 54.840 -0.027 0.000 0.956 230 L CB -2.389 39.680 42.059 0.016 0.000 2.022 230 L HN 0.531 nan 8.230 nan 0.000 0.897 231 G N -1.074 107.642 108.800 -0.141 0.000 2.175 231 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.265 231 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.265 231 G C 0.676 175.344 174.900 -0.386 0.000 0.979 231 G CA 0.690 45.651 45.100 -0.231 0.000 0.663 231 G HN 0.455 nan 8.290 nan 0.000 0.533 232 L N -2.490 118.492 121.223 -0.401 0.000 2.547 232 L HA 0.506 4.846 4.340 -0.000 0.000 0.218 232 L C 0.527 176.804 176.870 -0.987 0.000 1.048 232 L CA 0.222 54.592 54.840 -0.783 0.000 0.859 232 L CB 0.288 41.864 42.059 -0.804 0.000 1.128 232 L HN 0.115 nan 8.230 nan 0.000 0.483 233 F N -0.230 119.637 119.950 -0.139 0.000 2.565 233 F HA 0.393 4.919 4.527 -0.000 0.000 0.313 233 F C -1.708 174.046 175.800 -0.077 0.000 1.091 233 F CA -2.047 55.897 58.000 -0.094 0.000 0.915 233 F CB 1.056 40.014 39.000 -0.070 0.000 1.208 233 F HN -0.303 nan 8.300 nan 0.000 0.453 234 P HA -0.023 nan 4.420 nan 0.000 0.226 234 P C -0.711 176.623 177.300 0.056 0.000 1.153 234 P CA 1.264 64.395 63.100 0.052 0.000 0.777 234 P CB 0.177 31.900 31.700 0.038 0.000 0.794 235 D N -2.848 117.606 120.400 0.089 0.000 2.738 235 D HA 0.376 5.016 4.640 -0.000 0.000 0.308 235 D C -0.589 175.727 176.300 0.026 0.000 1.311 235 D CA -0.799 53.227 54.000 0.044 0.000 0.799 235 D CB -0.159 40.654 40.800 0.022 0.000 1.332 235 D HN -0.183 nan 8.370 nan 0.000 0.441 236 A N -0.197 122.612 122.820 -0.018 0.000 2.423 236 A HA 0.268 4.588 4.320 -0.000 0.000 0.246 236 A C 0.299 177.823 177.584 -0.100 0.000 1.278 236 A CA -0.349 51.650 52.037 -0.063 0.000 0.903 236 A CB -0.865 18.115 19.000 -0.033 0.000 0.997 236 A HN 0.394 nan 8.150 nan 0.000 0.510 237 N N 0.000 118.647 118.700 -0.089 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 52.999 53.050 -0.086 0.000 0.885 237 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667