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 1cjp_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK 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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.043 52.037 0.011 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 D N 1.104 121.502 120.400 -0.003 0.000 2.339 2 D HA 0.508 5.290 4.640 0.236 0.000 0.245 2 D C -0.331 175.982 176.300 0.022 0.000 1.115 2 D CA 0.641 54.638 54.000 -0.006 0.000 0.917 2 D CB 0.965 41.732 40.800 -0.055 0.000 1.192 2 D HN 0.379 nan 8.370 nan 0.000 0.428 3 T N 2.037 116.615 114.554 0.040 0.000 2.758 3 T HA 0.427 4.919 4.350 0.236 0.000 0.285 3 T C 0.059 174.798 174.700 0.066 0.000 0.981 3 T CA -0.590 61.553 62.100 0.072 0.000 0.965 3 T CB 0.581 69.502 68.868 0.089 0.000 0.927 3 T HN 0.109 nan 8.240 nan 0.000 0.448 4 I N 3.490 124.111 120.570 0.085 0.000 2.569 4 I HA 0.558 4.869 4.170 0.236 0.000 0.296 4 I C -0.451 175.755 176.117 0.149 0.000 1.028 4 I CA -0.988 60.351 61.300 0.065 0.000 1.082 4 I CB 2.025 39.947 38.000 -0.131 0.000 1.264 4 I HN 0.298 nan 8.210 nan 0.000 0.429 5 V N 4.509 124.503 119.914 0.133 0.000 2.525 5 V HA 0.853 5.115 4.120 0.236 0.000 0.299 5 V C -0.195 175.994 176.094 0.159 0.000 1.034 5 V CA -0.399 61.996 62.300 0.157 0.000 0.863 5 V CB 1.805 33.710 31.823 0.137 0.000 0.999 5 V HN 0.952 nan 8.190 nan 0.000 0.423 6 A N 4.192 127.132 122.820 0.201 0.000 2.587 6 A HA 0.923 5.384 4.320 0.236 0.000 0.293 6 A C -1.540 176.187 177.584 0.238 0.000 1.087 6 A CA -0.598 51.564 52.037 0.208 0.000 0.692 6 A CB 2.267 21.370 19.000 0.171 0.000 1.291 6 A HN 0.635 nan 8.150 nan 0.000 0.407 7 V N 2.276 122.359 119.914 0.281 0.000 2.350 7 V HA 0.399 4.661 4.120 0.236 0.000 0.285 7 V C -0.119 176.076 176.094 0.169 0.000 1.014 7 V CA -0.347 62.096 62.300 0.238 0.000 0.831 7 V CB 1.073 33.078 31.823 0.305 0.000 1.000 7 V HN 0.982 nan 8.190 nan 0.000 0.433 8 E N 5.270 125.530 120.200 0.100 0.000 2.204 8 E HA 0.656 5.148 4.350 0.236 0.000 0.276 8 E C -1.371 175.182 176.600 -0.078 0.000 0.974 8 E CA -0.951 55.472 56.400 0.038 0.000 0.815 8 E CB 1.918 31.660 29.700 0.070 0.000 1.119 8 E HN 0.366 nan 8.360 nan 0.000 0.393 9 L N 3.097 124.233 121.223 -0.145 0.000 2.387 9 L HA 0.235 4.716 4.340 0.236 0.000 0.259 9 L C -0.700 176.148 176.870 -0.038 0.000 1.050 9 L CA -0.323 54.320 54.840 -0.329 0.000 0.922 9 L CB 0.839 42.552 42.059 -0.577 0.000 1.280 9 L HN 0.610 nan 8.230 nan 0.000 0.449 10 D N 0.710 121.063 120.400 -0.078 0.000 2.339 10 D HA 0.145 4.927 4.640 0.236 0.000 0.241 10 D C 1.174 177.518 176.300 0.073 0.000 1.183 10 D CA 0.099 54.044 54.000 -0.093 0.000 0.859 10 D CB 1.394 41.918 40.800 -0.459 0.000 1.067 10 D HN 0.575 nan 8.370 nan 0.000 0.484 11 T N 1.058 115.735 114.554 0.204 0.000 3.057 11 T HA 0.025 4.517 4.350 0.236 0.000 0.254 11 T C 0.605 175.435 174.700 0.217 0.000 1.094 11 T CA 0.115 62.341 62.100 0.210 0.000 1.088 11 T CB -0.034 68.958 68.868 0.206 0.000 0.934 11 T HN 0.345 nan 8.240 nan 0.000 0.497 12 Y N 3.623 123.989 120.300 0.110 0.000 2.328 12 Y HA 0.457 5.147 4.550 0.233 0.000 0.336 12 Y C -2.827 173.157 175.900 0.140 0.000 0.960 12 Y CA -3.002 55.170 58.100 0.120 0.000 1.134 12 Y CB 2.064 40.603 38.460 0.132 0.000 1.166 12 Y HN -0.073 nan 8.280 nan 0.000 0.464 13 P HA 0.127 nan 4.420 nan 0.000 0.279 13 P C -1.413 175.765 177.300 -0.203 0.000 1.318 13 P CA -0.010 62.982 63.100 -0.179 0.000 0.819 13 P CB 0.285 31.849 31.700 -0.226 0.000 0.927 14 N N 1.789 120.513 118.700 0.040 0.000 2.645 14 N HA 0.078 4.960 4.740 0.236 0.000 0.233 14 N C 1.600 177.117 175.510 0.013 0.000 1.058 14 N CA -0.256 52.855 53.050 0.101 0.000 0.942 14 N CB 0.458 39.046 38.487 0.168 0.000 1.210 14 N HN 0.346 nan 8.380 nan 0.000 0.512 15 T N -1.781 112.757 114.554 -0.027 0.000 2.849 15 T HA -0.228 4.264 4.350 0.236 0.000 0.270 15 T C 1.307 175.987 174.700 -0.032 0.000 1.066 15 T CA 1.284 63.353 62.100 -0.052 0.000 1.130 15 T CB -0.165 68.668 68.868 -0.058 0.000 0.864 15 T HN 0.434 nan 8.240 nan 0.000 0.481 16 D N 2.771 123.167 120.400 -0.006 0.000 2.219 16 D HA -0.094 4.688 4.640 0.236 0.000 0.205 16 D C 1.823 178.114 176.300 -0.015 0.000 0.970 16 D CA 0.854 54.850 54.000 -0.007 0.000 0.851 16 D CB -0.735 40.068 40.800 0.006 0.000 0.943 16 D HN 0.765 nan 8.370 nan 0.000 0.488 17 I N -4.529 116.034 120.570 -0.012 0.000 3.891 17 I HA 0.560 4.872 4.170 0.236 0.000 0.331 17 I C 1.203 177.293 176.117 -0.046 0.000 1.406 17 I CA 0.039 61.324 61.300 -0.026 0.000 1.139 17 I CB 0.158 38.149 38.000 -0.015 0.000 1.056 17 I HN 0.079 nan 8.210 nan 0.000 0.399 18 G N 0.811 109.577 108.800 -0.056 0.000 2.175 18 G HA2 -0.231 3.870 3.960 0.236 0.000 0.244 18 G HA3 -0.231 3.870 3.960 0.236 0.000 0.244 18 G C -0.248 174.575 174.900 -0.129 0.000 0.982 18 G CA -0.019 45.031 45.100 -0.083 0.000 0.641 18 G HN 0.473 nan 8.290 nan 0.000 0.527 19 D N 1.645 121.973 120.400 -0.121 0.000 2.414 19 D HA 0.445 5.227 4.640 0.236 0.000 0.242 19 D C -1.545 174.540 176.300 -0.358 0.000 1.129 19 D CA -0.755 53.110 54.000 -0.225 0.000 0.885 19 D CB 0.911 41.684 40.800 -0.045 0.000 1.198 19 D HN 0.153 nan 8.370 nan 0.000 0.437 20 P HA 0.066 nan 4.420 nan 0.000 0.273 20 P C 0.010 176.903 177.300 -0.679 0.000 1.250 20 P CA -0.257 62.412 63.100 -0.718 0.000 0.793 20 P CB 0.432 31.471 31.700 -1.102 0.000 1.011 21 S N -0.638 114.663 115.700 -0.665 0.000 2.767 21 S HA 0.256 4.868 4.470 0.236 0.000 0.253 21 S C -0.374 174.100 174.600 -0.210 0.000 1.082 21 S CA -0.200 57.796 58.200 -0.340 0.000 1.148 21 S CB -1.411 61.703 63.200 -0.144 0.000 0.808 21 S HN 0.450 nan 8.310 nan 0.000 0.466 22 Y N -4.529 115.790 120.300 0.031 0.000 2.702 22 Y HA 0.684 5.372 4.550 0.231 0.000 0.336 22 Y C -3.642 172.393 175.900 0.226 0.000 1.203 22 Y CA -3.323 54.820 58.100 0.071 0.000 1.072 22 Y CB -0.311 38.182 38.460 0.054 0.000 1.327 22 Y HN -0.177 nan 8.280 nan 0.000 0.456 23 P HA 0.173 nan 4.420 nan 0.000 0.266 23 P C -0.818 176.858 177.300 0.627 0.000 1.195 23 P CA 0.906 64.221 63.100 0.358 0.000 0.768 23 P CB 0.197 31.937 31.700 0.067 0.000 0.838 24 H N 1.402 120.788 119.070 0.527 0.000 3.014 24 H HA 0.533 5.225 4.556 0.227 0.000 0.337 24 H C -0.910 174.618 175.328 0.333 0.000 1.320 24 H CA -1.094 55.240 56.048 0.477 0.000 1.128 24 H CB 0.688 30.653 29.762 0.338 0.000 1.862 24 H HN 0.291 nan 8.280 nan 0.000 0.536 25 I N -0.673 120.033 120.570 0.228 0.000 2.562 25 I HA 0.900 5.212 4.170 0.236 0.000 0.301 25 I C -0.267 175.939 176.117 0.148 0.000 1.003 25 I CA -0.835 60.468 61.300 0.005 0.000 1.127 25 I CB 2.147 40.059 38.000 -0.147 0.000 1.304 25 I HN 0.793 nan 8.210 nan 0.000 0.446 26 G N 5.217 114.082 108.800 0.108 0.000 2.692 26 G HA2 0.581 4.683 3.960 0.236 0.000 0.291 26 G HA3 0.581 4.683 3.960 0.236 0.000 0.291 26 G C -1.350 173.604 174.900 0.089 0.000 1.423 26 G CA -0.682 44.494 45.100 0.128 0.000 0.843 26 G HN 0.481 nan 8.290 nan 0.000 0.486 27 I N 1.760 122.356 120.570 0.044 0.000 2.330 27 I HA 0.310 4.622 4.170 0.236 0.000 0.289 27 I C -1.063 175.038 176.117 -0.027 0.000 1.001 27 I CA -0.741 60.578 61.300 0.033 0.000 1.193 27 I CB 1.345 39.337 38.000 -0.013 0.000 1.345 27 I HN 0.270 nan 8.210 nan 0.000 0.461 28 D N 7.337 127.773 120.400 0.062 0.000 2.349 28 D HA 0.381 5.163 4.640 0.236 0.000 0.232 28 D C 0.002 176.362 176.300 0.100 0.000 1.071 28 D CA -0.222 53.812 54.000 0.057 0.000 0.832 28 D CB 2.224 43.140 40.800 0.193 0.000 1.086 28 D HN 0.163 nan 8.370 nan 0.000 0.504 29 I N 2.667 123.251 120.570 0.024 0.000 2.347 29 I HA 0.121 4.433 4.170 0.236 0.000 0.283 29 I C 0.885 177.051 176.117 0.083 0.000 1.058 29 I CA -0.389 60.961 61.300 0.084 0.000 1.202 29 I CB 0.422 38.471 38.000 0.082 0.000 1.386 29 I HN 0.428 nan 8.210 nan 0.000 0.475 30 K N 1.806 122.313 120.400 0.179 0.000 3.274 30 K HA -0.197 4.265 4.320 0.236 0.000 0.300 30 K C 0.220 176.854 176.600 0.056 0.000 1.230 30 K CA 0.957 57.362 56.287 0.197 0.000 0.884 30 K CB -0.906 31.665 32.500 0.118 0.000 1.242 30 K HN 0.646 nan 8.250 nan 0.000 0.467 31 S N -0.772 114.792 115.700 -0.227 0.000 2.535 31 S HA 0.302 4.913 4.470 0.236 0.000 0.272 31 S C 0.232 174.159 174.600 -1.122 0.000 1.149 31 S CA -0.329 57.476 58.200 -0.658 0.000 0.888 31 S CB 2.293 65.313 63.200 -0.301 0.000 1.110 31 S HN 0.080 nan 8.310 nan 0.000 0.463 32 V N 4.048 123.132 119.914 -1.385 0.000 2.913 32 V HA 0.181 4.442 4.120 0.236 0.000 0.260 32 V C 0.978 176.870 176.094 -0.337 0.000 1.098 32 V CA 1.321 63.110 62.300 -0.853 0.000 1.121 32 V CB -0.577 30.981 31.823 -0.441 0.000 0.714 32 V HN 0.735 nan 8.190 nan 0.000 0.487 33 R N 1.659 121.979 120.500 -0.301 0.000 2.325 33 R HA 0.251 4.732 4.340 0.236 0.000 0.323 33 R C 0.472 176.683 176.300 -0.150 0.000 1.177 33 R CA -0.064 55.936 56.100 -0.167 0.000 1.018 33 R CB 0.308 30.523 30.300 -0.140 0.000 1.070 33 R HN 0.388 nan 8.270 nan 0.000 0.495 34 S N 2.430 118.070 115.700 -0.100 0.000 2.561 34 S HA -0.064 4.548 4.470 0.236 0.000 0.294 34 S C 1.144 175.662 174.600 -0.138 0.000 1.294 34 S CA -0.088 58.058 58.200 -0.090 0.000 1.055 34 S CB 0.724 63.916 63.200 -0.012 0.000 0.819 34 S HN 0.441 nan 8.310 nan 0.000 0.503 35 K N 1.225 121.481 120.400 -0.239 0.000 2.228 35 K HA 0.163 4.625 4.320 0.236 0.000 0.202 35 K C 0.512 176.951 176.600 -0.268 0.000 1.051 35 K CA 1.040 57.108 56.287 -0.364 0.000 0.960 35 K CB 0.100 32.064 32.500 -0.894 0.000 0.743 35 K HN 0.601 nan 8.250 nan 0.000 0.458 36 K N -0.596 119.693 120.400 -0.185 0.000 2.572 36 K HA 0.209 4.671 4.320 0.236 0.000 0.263 36 K C -1.432 175.181 176.600 0.021 0.000 0.932 36 K CA -0.404 55.862 56.287 -0.035 0.000 0.838 36 K CB 1.387 33.913 32.500 0.045 0.000 1.366 36 K HN 0.026 nan 8.250 nan 0.000 0.425 37 T N -0.504 114.088 114.554 0.062 0.000 2.831 37 T HA 0.945 5.437 4.350 0.236 0.000 0.287 37 T C -1.042 173.753 174.700 0.159 0.000 1.070 37 T CA -0.814 61.361 62.100 0.125 0.000 1.010 37 T CB 1.856 70.778 68.868 0.089 0.000 1.264 37 T HN 0.711 nan 8.240 nan 0.000 0.532 38 A N 0.766 123.726 122.820 0.235 0.000 2.540 38 A HA 0.670 5.132 4.320 0.236 0.000 0.297 38 A C -0.598 177.192 177.584 0.343 0.000 1.056 38 A CA -0.985 51.191 52.037 0.232 0.000 0.700 38 A CB 1.343 20.442 19.000 0.166 0.000 1.280 38 A HN 1.072 nan 8.150 nan 0.000 0.398 39 K N 1.071 121.641 120.400 0.284 0.000 2.448 39 K HA 0.204 4.666 4.320 0.236 0.000 0.278 39 K C -0.982 175.807 176.600 0.315 0.000 1.009 39 K CA 0.278 56.696 56.287 0.219 0.000 0.995 39 K CB 0.412 32.752 32.500 -0.268 0.000 0.917 39 K HN 0.676 nan 8.250 nan 0.000 0.481 40 W N 5.447 126.842 121.300 0.158 0.000 2.619 40 W HA 0.311 5.129 4.660 0.264 0.000 0.327 40 W C -1.206 175.395 176.519 0.136 0.000 1.027 40 W CA -1.076 56.358 57.345 0.147 0.000 1.233 40 W CB 0.881 30.439 29.460 0.165 0.000 1.370 40 W HN 0.507 nan 8.180 nan 0.000 0.453 41 N N 7.275 125.973 118.700 -0.004 0.000 2.968 41 N HA 0.036 4.917 4.740 0.236 0.000 0.271 41 N C 0.310 175.560 175.510 -0.432 0.000 1.174 41 N CA -0.105 52.834 53.050 -0.186 0.000 1.096 41 N CB 0.406 38.862 38.487 -0.052 0.000 1.403 41 N HN 0.454 nan 8.380 nan 0.000 0.522 42 M N 1.378 120.433 119.600 -0.909 0.000 2.251 42 M HA -0.051 4.571 4.480 0.236 0.000 0.343 42 M C -0.368 175.636 176.300 -0.493 0.000 1.245 42 M CA 0.809 55.517 55.300 -0.987 0.000 1.061 42 M CB 0.282 32.151 32.600 -1.219 0.000 1.723 42 M HN 0.276 nan 8.290 nan 0.000 0.449 43 Q N 3.938 123.425 119.800 -0.521 0.000 2.381 43 Q HA 0.250 4.732 4.340 0.236 0.000 0.263 43 Q C -0.632 175.201 176.000 -0.277 0.000 1.030 43 Q CA -0.592 54.886 55.803 -0.541 0.000 0.772 43 Q CB 0.941 29.111 28.738 -0.947 0.000 1.232 43 Q HN 0.595 nan 8.270 nan 0.000 0.476 44 N N 1.185 119.787 118.700 -0.163 0.000 2.411 44 N HA -0.028 4.854 4.740 0.236 0.000 0.265 44 N C 0.875 176.359 175.510 -0.043 0.000 1.266 44 N CA 1.870 54.882 53.050 -0.063 0.000 0.889 44 N CB 0.688 39.136 38.487 -0.064 0.000 1.069 44 N HN 0.926 nan 8.380 nan 0.000 0.476 45 G N 2.479 111.291 108.800 0.019 0.000 2.199 45 G HA2 -0.255 3.847 3.960 0.236 0.000 0.254 45 G HA3 -0.255 3.847 3.960 0.236 0.000 0.254 45 G C 0.082 175.001 174.900 0.031 0.000 0.982 45 G CA 0.219 45.334 45.100 0.025 0.000 0.632 45 G HN 0.602 nan 8.290 nan 0.000 0.529 46 K N 0.078 120.494 120.400 0.027 0.000 2.118 46 K HA 0.618 5.080 4.320 0.236 0.000 0.254 46 K C 0.136 176.848 176.600 0.186 0.000 0.961 46 K CA -0.805 55.517 56.287 0.058 0.000 0.876 46 K CB 2.454 34.911 32.500 -0.071 0.000 1.077 46 K HN -0.001 nan 8.250 nan 0.000 0.440 47 V N 2.190 122.175 119.914 0.118 0.000 2.455 47 V HA 0.259 4.521 4.120 0.236 0.000 0.273 47 V C 0.653 176.651 176.094 -0.161 0.000 1.045 47 V CA -0.230 62.053 62.300 -0.028 0.000 0.976 47 V CB 0.917 32.724 31.823 -0.025 0.000 0.993 47 V HN 0.933 nan 8.190 nan 0.000 0.475 48 G N 3.388 111.709 108.800 -0.798 0.000 2.597 48 G HA2 0.721 4.823 3.960 0.236 0.000 0.317 48 G HA3 0.721 4.823 3.960 0.236 0.000 0.317 48 G C -0.748 173.527 174.900 -1.042 0.000 1.230 48 G CA -0.492 43.855 45.100 -1.256 0.000 0.996 48 G HN 0.575 nan 8.290 nan 0.000 0.490 49 T N -0.279 113.919 114.554 -0.593 0.000 2.886 49 T HA 0.672 5.164 4.350 0.236 0.000 0.292 49 T C -0.417 174.093 174.700 -0.317 0.000 1.012 49 T CA -0.147 61.733 62.100 -0.367 0.000 0.982 49 T CB 1.736 70.433 68.868 -0.283 0.000 1.018 49 T HN 0.969 nan 8.240 nan 0.000 0.451 50 A N 2.697 125.181 122.820 -0.561 0.000 2.342 50 A HA 0.748 5.210 4.320 0.236 0.000 0.323 50 A C -0.964 176.237 177.584 -0.639 0.000 1.125 50 A CA -0.724 50.927 52.037 -0.644 0.000 0.785 50 A CB 0.841 19.164 19.000 -1.129 0.000 1.221 50 A HN 0.904 nan 8.150 nan 0.000 0.463 51 H N 2.075 121.014 119.070 -0.218 0.000 2.658 51 H HA 0.471 5.165 4.556 0.230 0.000 0.337 51 H C -1.356 173.918 175.328 -0.090 0.000 1.009 51 H CA -0.199 55.774 56.048 -0.125 0.000 1.231 51 H CB 1.549 31.259 29.762 -0.086 0.000 1.508 51 H HN 0.508 nan 8.280 nan 0.000 0.517 52 I N 5.126 125.717 120.570 0.034 0.000 2.404 52 I HA 0.317 4.628 4.170 0.236 0.000 0.293 52 I C 0.289 176.433 176.117 0.044 0.000 0.992 52 I CA -0.512 60.818 61.300 0.051 0.000 1.149 52 I CB 1.637 39.653 38.000 0.025 0.000 1.315 52 I HN 0.433 nan 8.210 nan 0.000 0.446 53 I N 3.101 123.668 120.570 -0.006 0.000 2.865 53 I HA 0.697 5.009 4.170 0.236 0.000 0.302 53 I C -1.811 174.177 176.117 -0.216 0.000 1.140 53 I CA -0.986 60.234 61.300 -0.133 0.000 1.021 53 I CB 2.526 40.465 38.000 -0.103 0.000 1.233 53 I HN 0.630 nan 8.210 nan 0.000 0.427 54 Y N 3.791 123.736 120.300 -0.591 0.000 2.565 54 Y HA 0.552 5.247 4.550 0.242 0.000 0.330 54 Y C -2.001 173.663 175.900 -0.392 0.000 1.150 54 Y CA -0.653 57.117 58.100 -0.550 0.000 1.055 54 Y CB 1.903 39.823 38.460 -0.899 0.000 1.337 54 Y HN 0.966 nan 8.280 nan 0.000 0.457 55 N N 0.488 118.563 118.700 -1.041 0.000 2.367 55 N HA 0.278 5.160 4.740 0.236 0.000 0.278 55 N C -0.590 174.432 175.510 -0.815 0.000 1.117 55 N CA -0.179 52.483 53.050 -0.647 0.000 0.867 55 N CB 1.747 40.028 38.487 -0.344 0.000 1.649 55 N HN 0.491 nan 8.380 nan 0.000 0.479 56 S N 0.362 115.838 115.700 -0.373 0.000 2.474 56 S HA -0.085 4.527 4.470 0.236 0.000 0.235 56 S C 1.359 175.854 174.600 -0.175 0.000 0.997 56 S CA 0.860 58.941 58.200 -0.197 0.000 0.949 56 S CB -0.486 62.715 63.200 0.003 0.000 0.766 56 S HN 0.367 nan 8.310 nan 0.000 0.517 57 V N 3.539 123.345 119.914 -0.181 0.000 2.244 57 V HA -0.157 4.104 4.120 0.236 0.000 0.244 57 V C 1.979 177.987 176.094 -0.143 0.000 1.042 57 V CA 2.187 64.407 62.300 -0.132 0.000 1.006 57 V CB -0.901 30.854 31.823 -0.115 0.000 0.641 57 V HN 0.768 nan 8.190 nan 0.000 0.446 58 D N -1.371 118.918 120.400 -0.185 0.000 2.388 58 D HA 0.084 4.866 4.640 0.236 0.000 0.221 58 D C 0.495 176.685 176.300 -0.183 0.000 1.133 58 D CA -0.354 53.551 54.000 -0.159 0.000 0.831 58 D CB -0.645 40.075 40.800 -0.133 0.000 0.962 58 D HN 0.349 nan 8.370 nan 0.000 0.502 59 K N 0.534 120.785 120.400 -0.248 0.000 3.679 59 K HA -0.302 4.159 4.320 0.236 0.000 0.274 59 K C -0.194 176.354 176.600 -0.087 0.000 0.839 59 K CA 0.390 56.559 56.287 -0.197 0.000 0.663 59 K CB -1.182 31.293 32.500 -0.042 0.000 1.638 59 K HN 0.391 nan 8.250 nan 0.000 0.443 60 R N 1.468 121.864 120.500 -0.173 0.000 2.476 60 R HA 0.304 4.786 4.340 0.236 0.000 0.305 60 R C -1.322 175.036 176.300 0.097 0.000 0.965 60 R CA -0.947 55.145 56.100 -0.015 0.000 0.867 60 R CB 0.886 31.152 30.300 -0.058 0.000 1.176 60 R HN 0.148 nan 8.270 nan 0.000 0.447 61 L N 3.526 124.917 121.223 0.279 0.000 2.260 61 L HA 0.434 4.916 4.340 0.236 0.000 0.289 61 L C -1.180 175.806 176.870 0.194 0.000 1.057 61 L CA 0.511 55.541 54.840 0.317 0.000 0.811 61 L CB 1.479 43.756 42.059 0.363 0.000 1.184 61 L HN 0.588 nan 8.230 nan 0.000 0.429 62 S N 3.541 119.314 115.700 0.122 0.000 2.566 62 S HA 0.973 5.585 4.470 0.236 0.000 0.298 62 S C -0.756 173.894 174.600 0.083 0.000 1.083 62 S CA -0.397 57.856 58.200 0.088 0.000 0.978 62 S CB 1.854 65.075 63.200 0.035 0.000 1.073 62 S HN 0.926 nan 8.310 nan 0.000 0.491 63 A N 1.360 124.222 122.820 0.070 0.000 2.515 63 A HA 0.837 5.298 4.320 0.236 0.000 0.298 63 A C -1.507 176.090 177.584 0.021 0.000 1.059 63 A CA -0.675 51.391 52.037 0.048 0.000 0.698 63 A CB 1.314 20.345 19.000 0.052 0.000 1.289 63 A HN 0.648 nan 8.150 nan 0.000 0.404 64 V N 1.252 121.172 119.914 0.011 0.000 2.686 64 V HA 0.617 4.879 4.120 0.236 0.000 0.306 64 V C -0.736 175.341 176.094 -0.027 0.000 1.065 64 V CA -0.618 61.689 62.300 0.011 0.000 0.894 64 V CB 1.648 33.495 31.823 0.041 0.000 1.004 64 V HN 0.753 nan 8.190 nan 0.000 0.424 65 V N 3.573 123.449 119.914 -0.064 0.000 2.540 65 V HA 0.852 5.114 4.120 0.236 0.000 0.302 65 V C -0.039 176.053 176.094 -0.003 0.000 1.035 65 V CA -0.215 62.013 62.300 -0.119 0.000 0.873 65 V CB 2.032 33.646 31.823 -0.350 0.000 0.992 65 V HN 1.099 nan 8.190 nan 0.000 0.428 66 S N 3.714 119.382 115.700 -0.054 0.000 2.651 66 S HA 0.876 5.488 4.470 0.236 0.000 0.279 66 S C -1.607 172.888 174.600 -0.174 0.000 1.148 66 S CA -0.815 57.386 58.200 0.002 0.000 0.837 66 S CB 2.020 65.252 63.200 0.053 0.000 1.138 66 S HN 0.415 nan 8.310 nan 0.000 0.478 67 Y N -0.191 120.162 120.300 0.088 0.000 2.545 67 Y HA 0.609 5.303 4.550 0.240 0.000 0.348 67 Y C -2.702 173.215 175.900 0.028 0.000 1.002 67 Y CA -2.101 56.023 58.100 0.040 0.000 1.039 67 Y CB 1.683 40.176 38.460 0.056 0.000 1.271 67 Y HN 0.488 nan 8.280 nan 0.000 0.467 68 P HA 0.069 nan 4.420 nan 0.000 0.268 68 P C -0.727 176.630 177.300 0.096 0.000 1.205 68 P CA 0.255 63.416 63.100 0.102 0.000 0.771 68 P CB 0.340 32.085 31.700 0.074 0.000 0.858 69 N N -0.369 118.372 118.700 0.069 0.000 2.714 69 N HA -0.140 4.742 4.740 0.236 0.000 0.253 69 N C -0.477 175.070 175.510 0.061 0.000 1.024 69 N CA 1.510 54.591 53.050 0.052 0.000 0.726 69 N CB -1.485 37.022 38.487 0.033 0.000 0.908 69 N HN 0.617 nan 8.380 nan 0.000 0.542 70 A N -0.733 122.140 122.820 0.088 0.000 2.608 70 A HA 0.554 5.016 4.320 0.236 0.000 0.292 70 A C -1.082 176.572 177.584 0.116 0.000 1.066 70 A CA -0.812 51.287 52.037 0.104 0.000 0.676 70 A CB 1.324 20.415 19.000 0.153 0.000 1.277 70 A HN -0.002 nan 8.150 nan 0.000 0.413 71 D N 1.438 121.904 120.400 0.110 0.000 2.344 71 D HA 0.492 5.274 4.640 0.236 0.000 0.244 71 D C 0.529 176.921 176.300 0.153 0.000 1.134 71 D CA 0.616 54.680 54.000 0.106 0.000 0.930 71 D CB 1.246 42.095 40.800 0.083 0.000 1.175 71 D HN 0.609 nan 8.370 nan 0.000 0.437 72 S N -0.472 115.303 115.700 0.125 0.000 2.565 72 S HA 0.769 5.380 4.470 0.236 0.000 0.290 72 S C -0.315 174.367 174.600 0.137 0.000 1.150 72 S CA -1.047 57.234 58.200 0.136 0.000 1.058 72 S CB 1.880 65.132 63.200 0.086 0.000 1.032 72 S HN 0.482 nan 8.310 nan 0.000 0.510 73 A N 1.790 124.704 122.820 0.157 0.000 2.306 73 A HA 0.779 5.241 4.320 0.236 0.000 0.314 73 A C 0.015 177.642 177.584 0.071 0.000 1.164 73 A CA -0.616 51.508 52.037 0.143 0.000 0.822 73 A CB 0.677 19.807 19.000 0.217 0.000 1.130 73 A HN 0.794 nan 8.150 nan 0.000 0.496 74 T N 0.633 115.229 114.554 0.071 0.000 2.909 74 T HA 0.616 5.107 4.350 0.236 0.000 0.299 74 T C -1.308 173.432 174.700 0.067 0.000 1.073 74 T CA -0.420 61.711 62.100 0.052 0.000 0.999 74 T CB 1.601 70.496 68.868 0.045 0.000 1.098 74 T HN 1.199 nan 8.240 nan 0.000 0.477 75 V N 1.683 121.637 119.914 0.067 0.000 2.969 75 V HA 0.808 5.070 4.120 0.236 0.000 0.304 75 V C -1.433 174.723 176.094 0.104 0.000 1.192 75 V CA -0.231 62.123 62.300 0.091 0.000 0.962 75 V CB 2.412 34.293 31.823 0.097 0.000 1.045 75 V HN 0.971 nan 8.190 nan 0.000 0.428 76 S N 4.449 120.226 115.700 0.128 0.000 2.595 76 S HA 0.855 5.467 4.470 0.236 0.000 0.281 76 S C -1.979 172.769 174.600 0.247 0.000 1.117 76 S CA -0.500 57.791 58.200 0.151 0.000 0.873 76 S CB 2.005 65.260 63.200 0.093 0.000 1.108 76 S HN 0.941 nan 8.310 nan 0.000 0.477 77 Y N 1.060 121.405 120.300 0.076 0.000 2.390 77 Y HA 0.322 5.002 4.550 0.217 0.000 0.324 77 Y C -1.876 174.077 175.900 0.087 0.000 1.151 77 Y CA -0.922 57.224 58.100 0.077 0.000 1.053 77 Y CB 0.994 39.508 38.460 0.089 0.000 1.277 77 Y HN 0.628 nan 8.280 nan 0.000 0.432 78 D N 4.461 124.602 120.400 -0.432 0.000 2.343 78 D HA 0.469 5.251 4.640 0.236 0.000 0.255 78 D C -1.132 174.923 176.300 -0.409 0.000 1.187 78 D CA 0.579 54.394 54.000 -0.308 0.000 0.875 78 D CB 1.499 42.145 40.800 -0.257 0.000 1.136 78 D HN 0.351 nan 8.370 nan 0.000 0.469 79 V N 2.515 122.389 119.914 -0.066 0.000 2.852 79 V HA 0.211 4.473 4.120 0.236 0.000 0.300 79 V C -1.821 174.361 176.094 0.147 0.000 1.205 79 V CA -0.876 61.447 62.300 0.039 0.000 0.940 79 V CB 2.388 34.336 31.823 0.208 0.000 1.047 79 V HN 0.416 nan 8.190 nan 0.000 0.429 80 D N 5.407 125.851 120.400 0.074 0.000 2.411 80 D HA 0.321 5.103 4.640 0.236 0.000 0.225 80 D C 1.225 177.528 176.300 0.005 0.000 1.156 80 D CA -0.148 53.892 54.000 0.066 0.000 0.874 80 D CB 1.107 41.897 40.800 -0.018 0.000 1.034 80 D HN 0.580 nan 8.370 nan 0.000 0.502 81 L N 2.373 123.602 121.223 0.010 0.000 2.349 81 L HA -0.148 4.334 4.340 0.236 0.000 0.220 81 L C 1.216 177.939 176.870 -0.245 0.000 1.130 81 L CA 0.652 55.439 54.840 -0.088 0.000 0.791 81 L CB -0.138 41.822 42.059 -0.166 0.000 0.918 81 L HN 0.320 nan 8.230 nan 0.000 0.444 82 D N 0.145 120.253 120.400 -0.485 0.000 2.144 82 D HA -0.146 4.636 4.640 0.236 0.000 0.199 82 D C 1.693 177.645 176.300 -0.581 0.000 0.984 82 D CA 1.038 54.376 54.000 -1.103 0.000 0.834 82 D CB -0.234 39.994 40.800 -0.952 0.000 0.955 82 D HN 0.329 nan 8.370 nan 0.000 0.465 83 N N -0.210 118.334 118.700 -0.261 0.000 2.412 83 N HA 0.000 4.882 4.740 0.236 0.000 0.184 83 N C 1.404 176.911 175.510 -0.005 0.000 1.101 83 N CA 0.129 53.119 53.050 -0.100 0.000 0.881 83 N CB 0.992 39.442 38.487 -0.062 0.000 0.969 83 N HN 0.133 nan 8.380 nan 0.000 0.459 84 V N -0.030 119.892 119.914 0.014 0.000 2.911 84 V HA 0.237 4.499 4.120 0.236 0.000 0.237 84 V C 0.848 177.024 176.094 0.136 0.000 1.156 84 V CA 0.450 62.797 62.300 0.078 0.000 1.180 84 V CB 0.467 32.340 31.823 0.083 0.000 0.932 84 V HN 0.011 nan 8.190 nan 0.000 0.483 85 L N 2.048 123.386 121.223 0.191 0.000 2.334 85 L HA 0.481 4.963 4.340 0.236 0.000 0.272 85 L C -2.372 174.794 176.870 0.493 0.000 1.020 85 L CA -1.838 53.176 54.840 0.289 0.000 0.812 85 L CB 1.634 43.857 42.059 0.273 0.000 1.264 85 L HN 0.079 nan 8.230 nan 0.000 0.439 86 P HA 0.099 nan 4.420 nan 0.000 0.274 86 P C -0.024 177.310 177.300 0.057 0.000 1.246 86 P CA -0.352 62.907 63.100 0.266 0.000 0.795 86 P CB 0.982 32.774 31.700 0.153 0.000 1.006 87 E N 0.208 120.147 120.200 -0.435 0.000 2.097 87 E HA -0.169 4.323 4.350 0.236 0.000 0.196 87 E C -0.185 176.057 176.600 -0.597 0.000 1.000 87 E CA 1.516 57.257 56.400 -1.099 0.000 0.804 87 E CB -0.034 29.098 29.700 -0.947 0.000 0.740 87 E HN 0.486 nan 8.360 nan 0.000 0.454 88 W N 0.322 121.488 121.300 -0.223 0.000 2.478 88 W HA 0.347 5.150 4.660 0.239 0.000 0.318 88 W C -0.177 176.307 176.519 -0.060 0.000 1.062 88 W CA -0.710 56.557 57.345 -0.131 0.000 1.210 88 W CB 1.224 30.579 29.460 -0.175 0.000 1.325 88 W HN -0.228 nan 8.180 nan 0.000 0.496 89 V N 0.287 120.311 119.914 0.183 0.000 3.103 89 V HA 0.695 4.957 4.120 0.236 0.000 0.311 89 V C -0.870 175.268 176.094 0.074 0.000 1.322 89 V CA -1.817 60.543 62.300 0.099 0.000 1.063 89 V CB 2.178 34.028 31.823 0.045 0.000 1.090 89 V HN 0.522 nan 8.190 nan 0.000 0.462 90 R N -0.100 120.395 120.500 -0.007 0.000 2.744 90 R HA 0.821 5.302 4.340 0.236 0.000 0.279 90 R C -1.283 174.893 176.300 -0.207 0.000 0.977 90 R CA -0.539 55.530 56.100 -0.052 0.000 0.906 90 R CB 2.359 32.630 30.300 -0.048 0.000 1.197 90 R HN 1.019 nan 8.270 nan 0.000 0.463 91 V N -0.769 118.996 119.914 -0.249 0.000 2.667 91 V HA 1.022 5.284 4.120 0.236 0.000 0.308 91 V C 0.015 175.880 176.094 -0.382 0.000 1.048 91 V CA -0.369 61.651 62.300 -0.467 0.000 0.928 91 V CB 1.614 33.134 31.823 -0.505 0.000 1.004 91 V HN 0.909 nan 8.190 nan 0.000 0.444 92 G N 2.211 110.465 108.800 -0.910 0.000 2.606 92 G HA2 0.636 4.737 3.960 0.236 0.000 0.300 92 G HA3 0.636 4.737 3.960 0.236 0.000 0.300 92 G C -1.948 172.406 174.900 -0.911 0.000 1.360 92 G CA -1.017 43.640 45.100 -0.738 0.000 0.783 92 G HN 0.860 nan 8.290 nan 0.000 0.484 93 L N 0.417 121.294 121.223 -0.577 0.000 2.362 93 L HA 0.782 5.264 4.340 0.236 0.000 0.271 93 L C 0.004 176.834 176.870 -0.067 0.000 1.002 93 L CA -0.830 53.738 54.840 -0.454 0.000 0.818 93 L CB 2.223 43.797 42.059 -0.809 0.000 1.298 93 L HN 0.570 nan 8.230 nan 0.000 0.420 94 S N 1.265 116.943 115.700 -0.037 0.000 2.599 94 S HA 0.965 5.577 4.470 0.236 0.000 0.287 94 S C -1.314 173.215 174.600 -0.119 0.000 1.105 94 S CA -0.198 57.953 58.200 -0.082 0.000 0.899 94 S CB 2.052 65.128 63.200 -0.208 0.000 1.100 94 S HN 0.795 nan 8.310 nan 0.000 0.482 95 A N 1.523 124.277 122.820 -0.110 0.000 2.608 95 A HA 0.870 5.332 4.320 0.236 0.000 0.292 95 A C -0.867 176.680 177.584 -0.061 0.000 1.066 95 A CA -0.288 51.704 52.037 -0.075 0.000 0.676 95 A CB 1.123 20.084 19.000 -0.065 0.000 1.277 95 A HN 1.716 nan 8.150 nan 0.000 0.413 96 S N -0.680 115.001 115.700 -0.031 0.000 2.588 96 S HA 0.907 5.518 4.470 0.236 0.000 0.269 96 S C -0.527 174.069 174.600 -0.006 0.000 1.157 96 S CA 0.086 58.269 58.200 -0.028 0.000 0.824 96 S CB 1.376 64.554 63.200 -0.037 0.000 1.126 96 S HN 2.206 nan 8.310 nan 0.000 0.464 97 T N -1.793 112.751 114.554 -0.016 0.000 2.901 97 T HA 0.920 5.412 4.350 0.236 0.000 0.293 97 T C 0.421 175.093 174.700 -0.047 0.000 1.084 97 T CA -0.237 61.855 62.100 -0.013 0.000 1.008 97 T CB 1.324 70.191 68.868 -0.001 0.000 1.170 97 T HN 1.319 nan 8.240 nan 0.000 0.509 98 G N -0.155 108.596 108.800 -0.081 0.000 3.324 98 G HA2 0.442 4.544 3.960 0.236 0.000 0.188 98 G HA3 0.442 4.544 3.960 0.236 0.000 0.188 98 G C 0.423 175.214 174.900 -0.182 0.000 1.384 98 G CA -0.156 44.865 45.100 -0.131 0.000 0.841 98 G HN 0.711 nan 8.290 nan 0.000 0.758 99 L N -0.545 120.490 121.223 -0.314 0.000 2.072 99 L HA 0.358 4.840 4.340 0.236 0.000 0.205 99 L C 0.540 177.114 176.870 -0.493 0.000 1.079 99 L CA 0.959 55.527 54.840 -0.454 0.000 0.752 99 L CB -0.435 41.214 42.059 -0.683 0.000 0.906 99 L HN 0.309 nan 8.230 nan 0.000 0.436 100 Y N 0.498 120.705 120.300 -0.154 0.000 2.458 100 Y HA 0.524 5.215 4.550 0.235 0.000 0.322 100 Y C 0.397 176.275 175.900 -0.037 0.000 1.259 100 Y CA -1.207 56.853 58.100 -0.065 0.000 1.302 100 Y CB 0.665 39.087 38.460 -0.064 0.000 1.314 100 Y HN -0.014 nan 8.280 nan 0.000 0.509 101 K N 0.314 120.836 120.400 0.204 0.000 2.466 101 K HA 0.657 5.119 4.320 0.236 0.000 0.277 101 K C -1.593 175.076 176.600 0.115 0.000 1.039 101 K CA -0.838 55.517 56.287 0.114 0.000 0.904 101 K CB 2.807 35.349 32.500 0.070 0.000 1.506 101 K HN 0.845 nan 8.250 nan 0.000 0.441 102 E N -0.693 119.560 120.200 0.089 0.000 2.422 102 E HA 0.242 4.734 4.350 0.236 0.000 0.280 102 E C -1.319 175.328 176.600 0.079 0.000 1.091 102 E CA -0.910 55.544 56.400 0.090 0.000 0.849 102 E CB 1.025 30.793 29.700 0.113 0.000 1.353 102 E HN 0.666 nan 8.360 nan 0.000 0.449 103 T N -0.608 113.998 114.554 0.086 0.000 2.889 103 T HA 0.424 4.916 4.350 0.236 0.000 0.291 103 T C -0.213 174.549 174.700 0.102 0.000 0.995 103 T CA -0.713 61.434 62.100 0.078 0.000 1.092 103 T CB 0.220 69.136 68.868 0.079 0.000 0.954 103 T HN 0.496 nan 8.240 nan 0.000 0.506 104 N N 1.489 120.234 118.700 0.075 0.000 2.990 104 N HA 0.255 5.136 4.740 0.236 0.000 0.288 104 N C -0.947 174.600 175.510 0.063 0.000 1.624 104 N CA -0.529 52.569 53.050 0.079 0.000 0.961 104 N CB 0.870 39.373 38.487 0.028 0.000 1.259 104 N HN 0.586 nan 8.380 nan 0.000 0.489 105 T N 1.477 116.099 114.554 0.113 0.000 2.780 105 T HA 0.286 4.778 4.350 0.236 0.000 0.294 105 T C 0.228 175.017 174.700 0.149 0.000 0.949 105 T CA -0.170 61.988 62.100 0.096 0.000 1.074 105 T CB 0.920 69.853 68.868 0.108 0.000 0.910 105 T HN 0.119 nan 8.240 nan 0.000 0.501 106 I N 4.831 125.441 120.570 0.067 0.000 2.330 106 I HA 0.208 4.520 4.170 0.236 0.000 0.289 106 I C 0.502 176.755 176.117 0.226 0.000 1.001 106 I CA -0.616 60.768 61.300 0.140 0.000 1.193 106 I CB 1.264 39.243 38.000 -0.035 0.000 1.345 106 I HN 0.527 nan 8.210 nan 0.000 0.461 107 L N 4.555 125.972 121.223 0.323 0.000 2.307 107 L HA 0.087 4.569 4.340 0.236 0.000 0.211 107 L C 0.894 178.050 176.870 0.477 0.000 1.099 107 L CA 0.810 55.858 54.840 0.347 0.000 0.816 107 L CB -0.291 41.902 42.059 0.223 0.000 0.952 107 L HN 0.802 nan 8.230 nan 0.000 0.455 108 S N -3.030 112.989 115.700 0.531 0.000 2.567 108 S HA 0.543 5.155 4.470 0.236 0.000 0.270 108 S C -2.013 173.012 174.600 0.707 0.000 1.152 108 S CA -0.814 57.702 58.200 0.526 0.000 0.835 108 S CB 1.682 65.068 63.200 0.310 0.000 1.115 108 S HN 0.089 nan 8.310 nan 0.000 0.459 109 W N 2.221 123.804 121.300 0.471 0.000 3.624 109 W HA 0.693 5.493 4.660 0.232 0.000 0.312 109 W C -1.485 175.271 176.519 0.395 0.000 1.203 109 W CA -0.173 57.476 57.345 0.507 0.000 1.225 109 W CB 1.486 31.338 29.460 0.654 0.000 1.321 109 W HN 1.387 nan 8.180 nan 0.000 0.506 110 S N 4.667 120.522 115.700 0.259 0.000 2.569 110 S HA 0.887 5.499 4.470 0.236 0.000 0.280 110 S C -1.708 172.687 174.600 -0.341 0.000 1.111 110 S CA -0.636 57.424 58.200 -0.232 0.000 0.887 110 S CB 2.667 65.817 63.200 -0.082 0.000 1.095 110 S HN 0.728 nan 8.310 nan 0.000 0.476 111 F N 0.600 119.910 119.950 -1.067 0.000 2.608 111 F HA 0.716 5.375 4.527 0.220 0.000 0.309 111 F C -1.299 174.161 175.800 -0.566 0.000 1.103 111 F CA 0.017 57.528 58.000 -0.815 0.000 0.954 111 F CB 2.193 40.450 39.000 -1.237 0.000 1.267 111 F HN 0.776 nan 8.300 nan 0.000 0.444 112 T N 3.240 117.220 114.554 -0.956 0.000 2.971 112 T HA 0.558 5.049 4.350 0.236 0.000 0.304 112 T C -1.507 172.747 174.700 -0.743 0.000 1.038 112 T CA -0.790 60.979 62.100 -0.553 0.000 1.007 112 T CB 1.587 70.324 68.868 -0.218 0.000 1.055 112 T HN 0.633 nan 8.240 nan 0.000 0.451 113 S N 2.596 118.071 115.700 -0.375 0.000 2.547 113 S HA 0.738 5.350 4.470 0.236 0.000 0.281 113 S C -1.622 172.969 174.600 -0.016 0.000 1.118 113 S CA -0.803 57.317 58.200 -0.132 0.000 0.947 113 S CB 0.796 64.046 63.200 0.084 0.000 1.053 113 S HN 0.605 nan 8.310 nan 0.000 0.482 114 K N 3.259 123.668 120.400 0.015 0.000 2.501 114 K HA 0.508 4.970 4.320 0.236 0.000 0.252 114 K C -1.549 175.060 176.600 0.015 0.000 0.934 114 K CA -0.658 55.633 56.287 0.007 0.000 0.797 114 K CB 2.074 34.563 32.500 -0.018 0.000 1.270 114 K HN 0.539 nan 8.250 nan 0.000 0.431 115 L N 3.756 124.975 121.223 -0.006 0.000 2.353 115 L HA 0.321 4.803 4.340 0.236 0.000 0.270 115 L C -0.632 176.230 176.870 -0.014 0.000 1.003 115 L CA -0.919 53.904 54.840 -0.028 0.000 0.862 115 L CB 0.975 42.968 42.059 -0.110 0.000 1.221 115 L HN 0.301 nan 8.230 nan 0.000 0.430 116 K N 2.469 122.866 120.400 -0.004 0.000 2.284 116 K HA 0.351 4.813 4.320 0.236 0.000 0.287 116 K C -0.062 176.541 176.600 0.004 0.000 1.081 116 K CA -0.209 56.080 56.287 0.003 0.000 0.910 116 K CB 1.613 34.113 32.500 0.000 0.000 1.088 116 K HN 0.317 nan 8.250 nan 0.000 0.478 117 S N 1.718 117.424 115.700 0.009 0.000 2.632 117 S HA 0.051 4.662 4.470 0.236 0.000 0.267 117 S C 1.532 176.137 174.600 0.009 0.000 1.276 117 S CA -0.656 57.550 58.200 0.010 0.000 0.998 117 S CB 0.772 63.981 63.200 0.016 0.000 0.953 117 S HN 0.692 nan 8.310 nan 0.000 0.547 118 N N 1.075 119.781 118.700 0.009 0.000 2.149 118 N HA -0.111 4.771 4.740 0.236 0.000 0.188 118 N C -0.126 175.380 175.510 -0.006 0.000 1.019 118 N CA 0.782 53.834 53.050 0.003 0.000 0.857 118 N CB -0.055 38.438 38.487 0.009 0.000 0.997 118 N HN 0.418 nan 8.380 nan 0.000 0.426 119 S N 0.850 116.549 115.700 -0.002 0.000 2.481 119 S HA 0.010 4.622 4.470 0.236 0.000 0.276 119 S C 0.182 174.766 174.600 -0.026 0.000 1.247 119 S CA -0.291 57.902 58.200 -0.012 0.000 1.053 119 S CB 1.120 64.323 63.200 0.004 0.000 0.925 119 S HN 0.323 nan 8.310 nan 0.000 0.491 120 T N 2.979 117.486 114.554 -0.078 0.000 2.819 120 T HA -0.109 4.382 4.350 0.236 0.000 0.282 120 T C 0.643 175.271 174.700 -0.119 0.000 1.013 120 T CA 0.937 62.930 62.100 -0.178 0.000 1.159 120 T CB -0.623 68.046 68.868 -0.330 0.000 1.007 120 T HN 0.922 nan 8.240 nan 0.000 0.514 121 H N 0.343 119.412 119.070 -0.001 0.000 3.211 121 H HA -0.141 4.557 4.556 0.236 0.000 0.240 121 H C -0.056 175.274 175.328 0.004 0.000 1.148 121 H CA 0.613 56.661 56.048 -0.000 0.000 1.160 121 H CB -1.034 28.728 29.762 0.001 0.000 1.232 121 H HN 0.564 nan 8.280 nan 0.000 0.321 122 E N 1.796 122.057 120.200 0.103 0.000 1.932 122 E HA 0.211 4.702 4.350 0.236 0.000 0.259 122 E C -0.604 176.025 176.600 0.049 0.000 1.099 122 E CA -0.002 56.438 56.400 0.067 0.000 0.970 122 E CB 0.611 30.339 29.700 0.046 0.000 1.143 122 E HN 0.206 nan 8.360 nan 0.000 0.441 123 T N 2.778 117.360 114.554 0.048 0.000 2.829 123 T HA 0.505 4.997 4.350 0.236 0.000 0.280 123 T C -0.414 174.305 174.700 0.032 0.000 0.999 123 T CA -1.002 61.116 62.100 0.030 0.000 0.983 123 T CB 0.930 69.811 68.868 0.022 0.000 0.968 123 T HN 0.150 nan 8.240 nan 0.000 0.446 124 N N 1.228 119.943 118.700 0.026 0.000 2.314 124 N HA 0.801 5.683 4.740 0.236 0.000 0.304 124 N C -1.029 174.505 175.510 0.039 0.000 1.073 124 N CA -0.572 52.504 53.050 0.044 0.000 0.822 124 N CB 1.933 40.451 38.487 0.052 0.000 1.280 124 N HN 0.874 nan 8.380 nan 0.000 0.489 125 A N 0.902 123.756 122.820 0.058 0.000 2.572 125 A HA 0.778 5.240 4.320 0.236 0.000 0.295 125 A C -1.834 175.807 177.584 0.095 0.000 1.072 125 A CA -0.505 51.565 52.037 0.054 0.000 0.691 125 A CB 1.274 20.286 19.000 0.020 0.000 1.291 125 A HN 0.531 nan 8.150 nan 0.000 0.404 126 L N 1.087 122.372 121.223 0.104 0.000 2.455 126 L HA 0.856 5.338 4.340 0.236 0.000 0.264 126 L C -1.219 175.722 176.870 0.119 0.000 0.968 126 L CA -0.067 54.867 54.840 0.156 0.000 0.827 126 L CB 2.165 44.373 42.059 0.247 0.000 1.317 126 L HN 1.004 nan 8.230 nan 0.000 0.407 127 H N 3.956 123.012 119.070 -0.023 0.000 3.026 127 H HA 0.671 5.367 4.556 0.234 0.000 0.352 127 H C -1.891 173.351 175.328 -0.144 0.000 1.090 127 H CA -0.606 55.346 56.048 -0.160 0.000 1.268 127 H CB 1.238 30.908 29.762 -0.152 0.000 1.816 127 H HN 0.533 nan 8.280 nan 0.000 0.518 128 F N 3.099 122.465 119.950 -0.973 0.000 2.603 128 F HA 0.701 5.369 4.527 0.234 0.000 0.317 128 F C -1.544 173.589 175.800 -1.112 0.000 1.066 128 F CA -1.376 56.011 58.000 -1.023 0.000 0.941 128 F CB 1.949 40.273 39.000 -1.127 0.000 1.291 128 F HN 0.577 nan 8.300 nan 0.000 0.472 129 M N 3.490 122.673 119.600 -0.694 0.000 2.255 129 M HA 0.537 5.159 4.480 0.236 0.000 0.275 129 M C -2.587 173.411 176.300 -0.502 0.000 1.050 129 M CA -0.265 54.743 55.300 -0.487 0.000 0.978 129 M CB 1.563 33.999 32.600 -0.273 0.000 1.761 129 M HN 0.681 nan 8.290 nan 0.000 0.479 130 F N 3.963 123.870 119.950 -0.072 0.000 2.427 130 F HA 0.447 5.113 4.527 0.232 0.000 0.348 130 F C 0.847 176.508 175.800 -0.232 0.000 1.125 130 F CA -0.576 57.265 58.000 -0.264 0.000 0.989 130 F CB 1.069 39.728 39.000 -0.569 0.000 1.165 130 F HN 0.595 nan 8.300 nan 0.000 0.442 131 N N 2.179 120.860 118.700 -0.031 0.000 2.205 131 N HA 0.025 4.907 4.740 0.236 0.000 0.201 131 N C -0.645 174.866 175.510 0.002 0.000 1.128 131 N CA 0.273 53.335 53.050 0.020 0.000 0.867 131 N CB 0.611 39.118 38.487 0.034 0.000 0.996 131 N HN 0.797 nan 8.380 nan 0.000 0.503 132 Q N -0.795 118.931 119.800 -0.123 0.000 2.468 132 Q HA 0.299 4.781 4.340 0.236 0.000 0.263 132 Q C -1.801 174.089 176.000 -0.185 0.000 0.979 132 Q CA -0.697 55.081 55.803 -0.042 0.000 0.932 132 Q CB 0.367 29.132 28.738 0.046 0.000 1.462 132 Q HN -0.193 nan 8.270 nan 0.000 0.403 133 F N 0.923 120.941 119.950 0.113 0.000 2.425 133 F HA 0.630 5.298 4.527 0.234 0.000 0.331 133 F C 0.361 176.190 175.800 0.048 0.000 1.085 133 F CA -0.462 57.574 58.000 0.059 0.000 1.028 133 F CB 2.248 41.251 39.000 0.005 0.000 1.177 133 F HN 0.560 nan 8.300 nan 0.000 0.487 134 S N 1.171 116.989 115.700 0.197 0.000 2.687 134 S HA 0.251 4.863 4.470 0.236 0.000 0.283 134 S C 1.071 175.732 174.600 0.102 0.000 1.170 134 S CA -0.949 57.324 58.200 0.122 0.000 1.008 134 S CB 1.726 64.978 63.200 0.087 0.000 1.026 134 S HN 0.668 nan 8.310 nan 0.000 0.541 135 K N 0.407 120.849 120.400 0.069 0.000 2.147 135 K HA -0.075 4.387 4.320 0.236 0.000 0.205 135 K C -0.024 176.597 176.600 0.036 0.000 1.049 135 K CA 1.256 57.571 56.287 0.047 0.000 0.936 135 K CB 0.153 32.674 32.500 0.036 0.000 0.722 135 K HN 0.465 nan 8.250 nan 0.000 0.446 136 D N 0.524 120.945 120.400 0.036 0.000 2.432 136 D HA 0.062 4.844 4.640 0.236 0.000 0.265 136 D C -1.525 174.792 176.300 0.028 0.000 1.160 136 D CA -0.328 53.685 54.000 0.023 0.000 0.911 136 D CB 1.057 41.864 40.800 0.012 0.000 1.052 136 D HN -0.090 nan 8.370 nan 0.000 0.508 137 Q N 2.783 122.604 119.800 0.034 0.000 2.571 137 Q HA 0.207 4.689 4.340 0.236 0.000 0.222 137 Q C 0.681 176.687 176.000 0.009 0.000 1.167 137 Q CA -0.155 55.673 55.803 0.041 0.000 0.966 137 Q CB 0.627 29.399 28.738 0.058 0.000 1.274 137 Q HN 0.220 nan 8.270 nan 0.000 0.552 138 K N 1.237 121.626 120.400 -0.018 0.000 2.442 138 K HA -0.093 4.369 4.320 0.236 0.000 0.198 138 K C 0.095 176.598 176.600 -0.162 0.000 1.042 138 K CA 1.120 57.357 56.287 -0.084 0.000 0.958 138 K CB 0.393 32.819 32.500 -0.122 0.000 0.766 138 K HN 0.590 nan 8.250 nan 0.000 0.474 139 D N 0.002 120.350 120.400 -0.087 0.000 2.342 139 D HA 0.027 4.809 4.640 0.236 0.000 0.221 139 D C 0.171 176.427 176.300 -0.074 0.000 1.101 139 D CA 0.061 53.972 54.000 -0.148 0.000 0.837 139 D CB 0.065 40.837 40.800 -0.045 0.000 0.938 139 D HN 0.030 nan 8.370 nan 0.000 0.508 140 L N 0.424 121.658 121.223 0.018 0.000 2.362 140 L HA 0.485 4.967 4.340 0.236 0.000 0.271 140 L C -0.353 176.556 176.870 0.065 0.000 1.002 140 L CA -1.075 53.786 54.840 0.035 0.000 0.818 140 L CB 2.632 44.692 42.059 0.002 0.000 1.298 140 L HN -0.188 nan 8.230 nan 0.000 0.420 141 I N 4.131 124.718 120.570 0.029 0.000 2.330 141 I HA 0.295 4.607 4.170 0.236 0.000 0.286 141 I C -0.445 175.666 176.117 -0.010 0.000 1.025 141 I CA -0.340 60.956 61.300 -0.007 0.000 1.197 141 I CB 1.096 39.040 38.000 -0.094 0.000 1.358 141 I HN 0.313 nan 8.210 nan 0.000 0.467 142 L N 7.265 128.481 121.223 -0.013 0.000 2.276 142 L HA 0.433 4.914 4.340 0.236 0.000 0.286 142 L C -0.162 176.688 176.870 -0.034 0.000 1.061 142 L CA -0.379 54.444 54.840 -0.029 0.000 0.807 142 L CB 0.929 42.967 42.059 -0.035 0.000 1.177 142 L HN 0.581 nan 8.230 nan 0.000 0.429 143 Q N 1.529 121.305 119.800 -0.040 0.000 2.399 143 Q HA 0.670 5.152 4.340 0.236 0.000 0.276 143 Q C 0.453 176.420 176.000 -0.054 0.000 1.098 143 Q CA -0.267 55.508 55.803 -0.046 0.000 0.827 143 Q CB 2.478 31.187 28.738 -0.048 0.000 1.386 143 Q HN 0.795 nan 8.270 nan 0.000 0.443 144 G N 1.642 110.409 108.800 -0.055 0.000 2.550 144 G HA2 -0.289 3.813 3.960 0.236 0.000 0.277 144 G HA3 -0.289 3.813 3.960 0.236 0.000 0.277 144 G C -0.270 174.601 174.900 -0.049 0.000 1.190 144 G CA 0.231 45.297 45.100 -0.056 0.000 0.971 144 G HN 0.746 nan 8.290 nan 0.000 0.559 145 D N 1.984 122.354 120.400 -0.051 0.000 2.336 145 D HA 0.449 5.231 4.640 0.236 0.000 0.228 145 D C 1.245 177.515 176.300 -0.050 0.000 1.120 145 D CA 0.815 54.788 54.000 -0.044 0.000 0.839 145 D CB -0.114 40.662 40.800 -0.040 0.000 0.932 145 D HN 0.858 nan 8.370 nan 0.000 0.509 146 A N 1.178 123.963 122.820 -0.060 0.000 2.450 146 A HA 0.446 4.908 4.320 0.236 0.000 0.255 146 A C 0.778 178.322 177.584 -0.068 0.000 1.096 146 A CA 0.020 52.013 52.037 -0.075 0.000 0.778 146 A CB 0.106 19.054 19.000 -0.087 0.000 1.031 146 A HN 0.160 nan 8.150 nan 0.000 0.494 147 T N -0.540 113.968 114.554 -0.077 0.000 2.900 147 T HA 0.791 5.283 4.350 0.236 0.000 0.303 147 T C -0.304 174.346 174.700 -0.083 0.000 1.142 147 T CA -0.076 61.987 62.100 -0.061 0.000 1.007 147 T CB 1.574 70.420 68.868 -0.037 0.000 1.156 147 T HN 1.180 nan 8.240 nan 0.000 0.490 148 T N -2.091 112.431 114.554 -0.053 0.000 2.930 148 T HA 0.820 5.312 4.350 0.236 0.000 0.290 148 T C 1.000 175.714 174.700 0.023 0.000 1.052 148 T CA -0.030 62.050 62.100 -0.034 0.000 1.017 148 T CB 1.311 70.183 68.868 0.007 0.000 1.137 148 T HN 1.994 nan 8.240 nan 0.000 0.511 149 G N 0.746 109.586 108.800 0.066 0.000 2.561 149 G HA2 -0.186 3.916 3.960 0.236 0.000 0.203 149 G HA3 -0.186 3.916 3.960 0.236 0.000 0.203 149 G C 0.368 175.307 174.900 0.065 0.000 1.101 149 G CA -0.140 45.002 45.100 0.069 0.000 0.711 149 G HN 1.121 nan 8.290 nan 0.000 0.511 150 T N 2.925 117.507 114.554 0.046 0.000 2.758 150 T HA 0.396 4.887 4.350 0.236 0.000 0.249 150 T C 0.497 175.235 174.700 0.064 0.000 1.011 150 T CA 1.224 63.351 62.100 0.044 0.000 1.301 150 T CB -0.071 68.814 68.868 0.028 0.000 0.992 150 T HN 0.557 nan 8.240 nan 0.000 0.549 151 D N 1.792 122.233 120.400 0.068 0.000 3.076 151 D HA -0.163 4.619 4.640 0.236 0.000 0.218 151 D C 1.196 177.562 176.300 0.110 0.000 1.156 151 D CA 1.878 55.926 54.000 0.079 0.000 0.921 151 D CB -1.496 39.349 40.800 0.075 0.000 1.113 151 D HN 1.067 nan 8.370 nan 0.000 0.418 152 G N -0.938 107.939 108.800 0.128 0.000 2.160 152 G HA2 -0.332 3.770 3.960 0.236 0.000 0.244 152 G HA3 -0.332 3.770 3.960 0.236 0.000 0.244 152 G C 0.113 175.196 174.900 0.305 0.000 1.022 152 G CA 0.323 45.536 45.100 0.188 0.000 0.741 152 G HN 0.450 nan 8.290 nan 0.000 0.508 153 N N -0.928 117.906 118.700 0.224 0.000 2.471 153 N HA 0.735 5.617 4.740 0.236 0.000 0.288 153 N C -0.577 174.906 175.510 -0.046 0.000 1.220 153 N CA -0.772 52.393 53.050 0.192 0.000 0.893 153 N CB 1.594 40.147 38.487 0.110 0.000 1.256 153 N HN 0.300 nan 8.380 nan 0.000 0.534 154 L N 0.996 122.021 121.223 -0.330 0.000 2.298 154 L HA 0.392 4.874 4.340 0.236 0.000 0.284 154 L C -0.680 176.045 176.870 -0.242 0.000 1.013 154 L CA -0.267 54.264 54.840 -0.516 0.000 0.824 154 L CB 0.702 42.115 42.059 -1.078 0.000 1.221 154 L HN 0.305 nan 8.230 nan 0.000 0.418 155 E N 6.134 126.241 120.200 -0.156 0.000 2.055 155 E HA 0.190 4.681 4.350 0.236 0.000 0.274 155 E C 0.790 177.331 176.600 -0.100 0.000 0.949 155 E CA -0.181 56.167 56.400 -0.086 0.000 0.775 155 E CB 1.596 31.269 29.700 -0.045 0.000 1.097 155 E HN 0.767 nan 8.360 nan 0.000 0.404 156 L N 1.466 122.630 121.223 -0.100 0.000 2.093 156 L HA -0.100 4.382 4.340 0.236 0.000 0.208 156 L C 1.390 178.218 176.870 -0.070 0.000 1.085 156 L CA 1.197 55.975 54.840 -0.103 0.000 0.755 156 L CB -0.218 41.774 42.059 -0.113 0.000 0.904 156 L HN 0.412 nan 8.230 nan 0.000 0.435 157 T N -3.050 111.477 114.554 -0.046 0.000 2.942 157 T HA 0.387 4.879 4.350 0.236 0.000 0.289 157 T C -0.193 174.494 174.700 -0.023 0.000 1.044 157 T CA -0.925 61.155 62.100 -0.033 0.000 1.023 157 T CB 2.124 70.980 68.868 -0.020 0.000 1.123 157 T HN -0.012 nan 8.240 nan 0.000 0.512 158 R N 0.959 121.447 120.500 -0.020 0.000 2.449 158 R HA 0.449 4.931 4.340 0.236 0.000 0.296 158 R C -0.292 176.006 176.300 -0.002 0.000 1.047 158 R CA -0.316 55.776 56.100 -0.013 0.000 1.018 158 R CB -0.254 30.037 30.300 -0.016 0.000 0.962 158 R HN 0.694 nan 8.270 nan 0.000 0.428 159 V N 2.074 121.989 119.914 0.001 0.000 2.656 159 V HA 0.558 4.820 4.120 0.236 0.000 0.307 159 V C 0.059 176.157 176.094 0.008 0.000 1.051 159 V CA -0.761 61.544 62.300 0.010 0.000 0.893 159 V CB 1.699 33.532 31.823 0.016 0.000 0.999 159 V HN 0.938 nan 8.190 nan 0.000 0.426 160 S N 3.057 118.763 115.700 0.010 0.000 2.606 160 S HA 0.184 4.796 4.470 0.236 0.000 0.257 160 S C 1.480 176.087 174.600 0.011 0.000 1.327 160 S CA 0.198 58.403 58.200 0.009 0.000 0.984 160 S CB 0.900 64.106 63.200 0.009 0.000 0.941 160 S HN 1.799 nan 8.310 nan 0.000 0.576 161 S N 1.187 116.892 115.700 0.010 0.000 2.399 161 S HA -0.224 4.388 4.470 0.236 0.000 0.231 161 S C 1.287 175.895 174.600 0.014 0.000 1.022 161 S CA 1.215 59.422 58.200 0.011 0.000 0.983 161 S CB -1.192 62.013 63.200 0.009 0.000 0.803 161 S HN 0.960 nan 8.310 nan 0.000 0.480 162 N N 1.199 119.906 118.700 0.013 0.000 2.461 162 N HA 0.302 5.184 4.740 0.236 0.000 0.188 162 N C 1.153 176.673 175.510 0.017 0.000 1.134 162 N CA 0.634 53.693 53.050 0.015 0.000 0.878 162 N CB -0.381 38.114 38.487 0.013 0.000 0.972 162 N HN 0.563 nan 8.380 nan 0.000 0.456 163 G N -1.467 107.344 108.800 0.019 0.000 2.175 163 G HA2 -0.275 3.827 3.960 0.236 0.000 0.244 163 G HA3 -0.275 3.827 3.960 0.236 0.000 0.244 163 G C -0.244 174.670 174.900 0.024 0.000 0.982 163 G CA 0.173 45.287 45.100 0.023 0.000 0.641 163 G HN 0.397 nan 8.290 nan 0.000 0.527 164 S N 3.309 119.022 115.700 0.021 0.000 2.499 164 S HA 0.518 5.130 4.470 0.236 0.000 0.275 164 S C -1.600 173.015 174.600 0.024 0.000 1.257 164 S CA -0.618 57.596 58.200 0.024 0.000 1.050 164 S CB 1.769 64.981 63.200 0.021 0.000 0.937 164 S HN 0.413 nan 8.310 nan 0.000 0.490 165 P HA 0.101 nan 4.420 nan 0.000 0.271 165 P C -0.978 176.338 177.300 0.026 0.000 1.218 165 P CA -0.418 62.701 63.100 0.031 0.000 0.780 165 P CB 0.568 32.294 31.700 0.044 0.000 0.901 166 Q N 0.844 120.654 119.800 0.016 0.000 2.301 166 Q HA 0.547 5.029 4.340 0.236 0.000 0.267 166 Q C 0.595 176.596 176.000 0.002 0.000 1.035 166 Q CA -0.727 55.080 55.803 0.007 0.000 0.856 166 Q CB 1.885 30.621 28.738 -0.002 0.000 1.337 166 Q HN 0.525 nan 8.270 nan 0.000 0.450 167 G N -0.187 108.608 108.800 -0.009 0.000 2.557 167 G HA2 0.304 4.405 3.960 0.236 0.000 0.292 167 G HA3 0.304 4.405 3.960 0.236 0.000 0.292 167 G C -0.197 174.679 174.900 -0.039 0.000 1.237 167 G CA -0.450 44.633 45.100 -0.028 0.000 0.978 167 G HN 0.629 nan 8.290 nan 0.000 0.498 168 S N -1.771 113.895 115.700 -0.055 0.000 3.581 168 S HA -0.172 4.439 4.470 0.236 0.000 0.354 168 S C 0.399 174.973 174.600 -0.044 0.000 1.059 168 S CA 1.023 59.191 58.200 -0.054 0.000 1.060 168 S CB -1.490 61.678 63.200 -0.055 0.000 0.908 168 S HN 1.027 nan 8.310 nan 0.000 0.475 169 S N -0.370 115.307 115.700 -0.039 0.000 2.532 169 S HA 0.845 5.457 4.470 0.236 0.000 0.301 169 S C -0.637 173.937 174.600 -0.043 0.000 1.083 169 S CA -0.184 57.994 58.200 -0.037 0.000 1.025 169 S CB 2.093 65.277 63.200 -0.028 0.000 1.056 169 S HN 0.855 nan 8.310 nan 0.000 0.494 170 V N 2.799 122.682 119.914 -0.051 0.000 2.891 170 V HA 0.899 5.161 4.120 0.236 0.000 0.304 170 V C -0.344 175.708 176.094 -0.071 0.000 1.171 170 V CA 0.413 62.674 62.300 -0.065 0.000 0.943 170 V CB 1.531 33.309 31.823 -0.075 0.000 1.037 170 V HN 1.164 nan 8.190 nan 0.000 0.427 171 G N 5.244 113.996 108.800 -0.081 0.000 2.720 171 G HA2 0.799 4.901 3.960 0.236 0.000 0.295 171 G HA3 0.799 4.901 3.960 0.236 0.000 0.295 171 G C -1.710 173.136 174.900 -0.091 0.000 1.437 171 G CA -0.858 44.193 45.100 -0.081 0.000 0.886 171 G HN 0.824 nan 8.290 nan 0.000 0.509 172 R N -0.841 119.614 120.500 -0.075 0.000 2.799 172 R HA 0.827 5.309 4.340 0.236 0.000 0.270 172 R C -1.093 175.184 176.300 -0.039 0.000 1.010 172 R CA -0.858 55.217 56.100 -0.041 0.000 0.916 172 R CB 2.637 32.939 30.300 0.003 0.000 1.228 172 R HN 0.909 nan 8.270 nan 0.000 0.469 173 A N 1.956 124.758 122.820 -0.031 0.000 2.446 173 A HA 0.581 5.042 4.320 0.236 0.000 0.282 173 A C -1.546 176.061 177.584 0.039 0.000 1.102 173 A CA -0.553 51.471 52.037 -0.022 0.000 0.737 173 A CB 0.668 19.619 19.000 -0.082 0.000 1.212 173 A HN 0.368 nan 8.150 nan 0.000 0.434 174 L N 1.933 123.199 121.223 0.072 0.000 2.334 174 L HA 0.617 5.099 4.340 0.236 0.000 0.273 174 L C -0.097 176.863 176.870 0.149 0.000 1.013 174 L CA -0.482 54.408 54.840 0.083 0.000 0.816 174 L CB 1.198 43.252 42.059 -0.008 0.000 1.278 174 L HN 0.676 nan 8.230 nan 0.000 0.431 175 F N 0.757 120.714 119.950 0.011 0.000 2.471 175 F HA 0.069 4.737 4.527 0.236 0.000 0.353 175 F C 1.095 176.859 175.800 -0.059 0.000 1.113 175 F CA 0.017 57.929 58.000 -0.147 0.000 1.262 175 F CB 0.476 39.210 39.000 -0.444 0.000 1.146 175 F HN 0.470 nan 8.300 nan 0.000 0.578 176 Y N 4.154 123.932 120.300 -0.870 0.000 2.114 176 Y HA -0.053 4.639 4.550 0.237 0.000 0.282 176 Y C 1.282 176.921 175.900 -0.436 0.000 1.165 176 Y CA 1.653 59.395 58.100 -0.595 0.000 1.148 176 Y CB -0.511 37.592 38.460 -0.595 0.000 0.972 176 Y HN 0.585 nan 8.280 nan 0.000 0.504 177 A N 0.801 123.397 122.820 -0.373 0.000 2.363 177 A HA 0.383 4.844 4.320 0.236 0.000 0.270 177 A C -2.445 175.239 177.584 0.168 0.000 1.121 177 A CA -1.425 50.621 52.037 0.016 0.000 0.800 177 A CB -0.259 18.852 19.000 0.184 0.000 1.052 177 A HN 0.149 nan 8.150 nan 0.000 0.493 178 P HA 0.291 nan 4.420 nan 0.000 0.271 178 P C -0.821 176.743 177.300 0.440 0.000 1.218 178 P CA -0.067 63.181 63.100 0.245 0.000 0.780 178 P CB 0.841 32.645 31.700 0.174 0.000 0.901 179 V N 2.615 122.754 119.914 0.375 0.000 2.459 179 V HA 0.181 4.442 4.120 0.236 0.000 0.295 179 V C 0.205 176.343 176.094 0.074 0.000 1.029 179 V CA -0.460 62.015 62.300 0.292 0.000 0.874 179 V CB 1.078 33.037 31.823 0.226 0.000 0.985 179 V HN 0.576 nan 8.190 nan 0.000 0.438 180 H N 3.875 122.720 119.070 -0.376 0.000 3.014 180 H HA 0.216 4.913 4.556 0.234 0.000 0.266 180 H C 0.963 176.044 175.328 -0.411 0.000 1.455 180 H CA -0.565 54.888 56.048 -0.991 0.000 1.402 180 H CB 0.689 29.749 29.762 -1.169 0.000 1.626 180 H HN 0.647 nan 8.280 nan 0.000 0.520 181 I N 5.594 126.099 120.570 -0.109 0.000 2.614 181 I HA -0.103 4.209 4.170 0.236 0.000 0.258 181 I C 0.040 176.279 176.117 0.204 0.000 1.189 181 I CA 0.750 62.106 61.300 0.093 0.000 1.462 181 I CB -0.115 37.985 38.000 0.166 0.000 1.092 181 I HN 0.583 nan 8.210 nan 0.000 0.442 182 W N 0.464 121.705 121.300 -0.097 0.000 3.057 182 W HA 0.466 5.265 4.660 0.231 0.000 0.328 182 W C -1.541 174.858 176.519 -0.199 0.000 1.232 182 W CA -0.870 56.406 57.345 -0.114 0.000 1.187 182 W CB 0.097 29.568 29.460 0.018 0.000 1.417 182 W HN 0.088 nan 8.180 nan 0.000 0.569 183 E N -0.201 120.136 120.200 0.228 0.000 2.390 183 E HA 0.392 4.884 4.350 0.236 0.000 0.280 183 E C 0.110 176.907 176.600 0.328 0.000 0.992 183 E CA -0.316 56.168 56.400 0.139 0.000 0.790 183 E CB 1.855 31.465 29.700 -0.151 0.000 1.248 183 E HN 0.294 nan 8.360 nan 0.000 0.447 184 S N 1.710 117.605 115.700 0.325 0.000 2.370 184 S HA -0.241 4.371 4.470 0.236 0.000 0.226 184 S C 1.771 176.449 174.600 0.130 0.000 1.033 184 S CA 1.776 60.117 58.200 0.236 0.000 1.011 184 S CB -0.786 62.538 63.200 0.207 0.000 0.852 184 S HN 0.624 nan 8.310 nan 0.000 0.457 185 S N 2.272 118.032 115.700 0.099 0.000 2.507 185 S HA 0.368 4.980 4.470 0.236 0.000 0.235 185 S C 0.866 175.492 174.600 0.042 0.000 0.988 185 S CA 0.247 58.484 58.200 0.061 0.000 0.944 185 S CB -0.678 62.553 63.200 0.052 0.000 0.762 185 S HN 0.733 nan 8.310 nan 0.000 0.526 186 A N 1.343 124.191 122.820 0.046 0.000 2.488 186 A HA 0.495 4.957 4.320 0.236 0.000 0.249 186 A C 1.180 178.781 177.584 0.028 0.000 1.083 186 A CA -0.475 51.579 52.037 0.028 0.000 0.768 186 A CB 0.278 19.295 19.000 0.029 0.000 1.017 186 A HN 0.183 nan 8.150 nan 0.000 0.496 187 V N 2.857 122.779 119.914 0.013 0.000 2.535 187 V HA -0.015 4.247 4.120 0.236 0.000 0.246 187 V C 0.493 176.585 176.094 -0.004 0.000 1.045 187 V CA 1.348 63.650 62.300 0.003 0.000 1.058 187 V CB -0.062 31.759 31.823 -0.003 0.000 0.689 187 V HN 0.605 nan 8.190 nan 0.000 0.461 188 V N -0.323 119.590 119.914 -0.001 0.000 2.733 188 V HA 0.828 5.090 4.120 0.236 0.000 0.306 188 V C -0.585 175.516 176.094 0.012 0.000 1.084 188 V CA -0.387 61.907 62.300 -0.010 0.000 0.905 188 V CB 1.561 33.368 31.823 -0.027 0.000 1.010 188 V HN 0.223 nan 8.190 nan 0.000 0.424 189 A N 3.537 126.379 122.820 0.037 0.000 2.371 189 A HA 1.030 5.491 4.320 0.236 0.000 0.311 189 A C -0.291 177.361 177.584 0.113 0.000 1.068 189 A CA -0.145 51.952 52.037 0.100 0.000 0.744 189 A CB 1.903 21.013 19.000 0.184 0.000 1.239 189 A HN 1.456 nan 8.150 nan 0.000 0.435 190 S N 0.501 116.284 115.700 0.138 0.000 2.567 190 S HA 0.871 5.483 4.470 0.236 0.000 0.270 190 S C -0.871 173.843 174.600 0.189 0.000 1.152 190 S CA -0.619 57.645 58.200 0.107 0.000 0.835 190 S CB 1.077 64.250 63.200 -0.044 0.000 1.115 190 S HN 1.913 nan 8.310 nan 0.000 0.459 191 F N -0.888 119.107 119.950 0.074 0.000 2.645 191 F HA 0.908 5.542 4.527 0.179 0.000 0.310 191 F C -1.004 174.740 175.800 -0.093 0.000 1.102 191 F CA -0.744 57.199 58.000 -0.095 0.000 0.952 191 F CB 1.535 40.537 39.000 0.003 0.000 1.326 191 F HN 0.928 nan 8.300 nan 0.000 0.456 192 E N 1.650 121.854 120.200 0.006 0.000 2.304 192 E HA 0.732 5.224 4.350 0.236 0.000 0.277 192 E C -2.047 174.554 176.600 0.002 0.000 0.898 192 E CA -0.997 55.398 56.400 -0.009 0.000 0.764 192 E CB 2.181 31.830 29.700 -0.084 0.000 1.216 192 E HN 1.200 nan 8.360 nan 0.000 0.419 193 A N 2.671 125.546 122.820 0.092 0.000 2.435 193 A HA 0.835 5.297 4.320 0.236 0.000 0.304 193 A C -0.998 176.650 177.584 0.107 0.000 1.064 193 A CA -0.517 51.595 52.037 0.124 0.000 0.727 193 A CB 2.302 21.248 19.000 -0.091 0.000 1.284 193 A HN 0.472 nan 8.150 nan 0.000 0.415 194 T N 1.485 116.179 114.554 0.234 0.000 2.993 194 T HA 0.688 5.179 4.350 0.236 0.000 0.312 194 T C -1.225 173.703 174.700 0.381 0.000 1.115 194 T CA -0.190 61.970 62.100 0.100 0.000 1.027 194 T CB 0.880 69.758 68.868 0.018 0.000 1.116 194 T HN 1.163 nan 8.240 nan 0.000 0.464 195 F N -0.624 119.380 119.950 0.089 0.000 2.641 195 F HA 0.791 5.447 4.527 0.215 0.000 0.308 195 F C -0.406 175.494 175.800 0.166 0.000 1.105 195 F CA -1.129 56.992 58.000 0.202 0.000 0.964 195 F CB 1.063 40.165 39.000 0.170 0.000 1.294 195 F HN 0.527 nan 8.300 nan 0.000 0.442 196 T N 0.680 115.451 114.554 0.362 0.000 2.823 196 T HA 0.824 5.316 4.350 0.236 0.000 0.279 196 T C -0.968 173.934 174.700 0.337 0.000 0.998 196 T CA -0.539 61.651 62.100 0.150 0.000 0.994 196 T CB 1.538 70.436 68.868 0.049 0.000 0.960 196 T HN 0.884 nan 8.240 nan 0.000 0.448 197 F N 1.102 121.155 119.950 0.171 0.000 2.620 197 F HA 0.816 5.491 4.527 0.245 0.000 0.320 197 F C -1.429 174.480 175.800 0.182 0.000 1.069 197 F CA -2.043 56.081 58.000 0.206 0.000 0.953 197 F CB 1.617 40.774 39.000 0.263 0.000 1.322 197 F HN 0.582 nan 8.300 nan 0.000 0.479 198 L N 3.791 125.207 121.223 0.323 0.000 2.471 198 L HA 0.533 5.015 4.340 0.236 0.000 0.263 198 L C -1.679 175.369 176.870 0.297 0.000 0.985 198 L CA -0.336 54.641 54.840 0.229 0.000 0.868 198 L CB 1.113 43.259 42.059 0.144 0.000 1.203 198 L HN 0.772 nan 8.230 nan 0.000 0.429 199 I N 4.986 125.782 120.570 0.376 0.000 2.307 199 I HA 0.327 4.639 4.170 0.236 0.000 0.289 199 I C -0.062 176.168 176.117 0.189 0.000 1.021 199 I CA -0.203 61.279 61.300 0.303 0.000 1.224 199 I CB 1.400 39.632 38.000 0.387 0.000 1.376 199 I HN 0.471 nan 8.210 nan 0.000 0.470 200 K N 4.705 125.185 120.400 0.132 0.000 2.378 200 K HA 0.607 5.069 4.320 0.236 0.000 0.252 200 K C -1.083 175.557 176.600 0.066 0.000 0.931 200 K CA -0.419 55.917 56.287 0.081 0.000 0.794 200 K CB 1.989 34.530 32.500 0.068 0.000 1.181 200 K HN 0.510 nan 8.250 nan 0.000 0.425 201 S N 3.384 119.108 115.700 0.040 0.000 2.536 201 S HA 0.495 5.107 4.470 0.236 0.000 0.287 201 S C -1.982 172.622 174.600 0.005 0.000 1.101 201 S CA -1.677 56.543 58.200 0.033 0.000 0.950 201 S CB 1.412 64.632 63.200 0.033 0.000 1.056 201 S HN 0.632 nan 8.310 nan 0.000 0.481 202 P HA 0.063 nan 4.420 nan 0.000 0.220 202 P C -0.205 177.070 177.300 -0.041 0.000 1.152 202 P CA 0.735 63.833 63.100 -0.003 0.000 0.812 202 P CB -0.324 31.388 31.700 0.020 0.000 0.792 203 D N -0.331 120.030 120.400 -0.066 0.000 2.388 203 D HA 0.175 4.957 4.640 0.236 0.000 0.254 203 D C 0.941 177.050 176.300 -0.318 0.000 1.111 203 D CA -0.672 53.199 54.000 -0.215 0.000 0.993 203 D CB 0.219 40.881 40.800 -0.230 0.000 1.118 203 D HN -0.145 nan 8.370 nan 0.000 0.502 204 S N -1.576 113.800 115.700 -0.540 0.000 2.603 204 S HA -0.003 4.609 4.470 0.236 0.000 0.220 204 S C -0.151 174.235 174.600 -0.356 0.000 0.967 204 S CA -0.156 57.815 58.200 -0.383 0.000 0.920 204 S CB -0.913 62.109 63.200 -0.296 0.000 0.773 204 S HN 0.663 nan 8.310 nan 0.000 0.529 205 H N -1.033 117.959 119.070 -0.129 0.000 2.761 205 H HA 0.678 5.376 4.556 0.235 0.000 0.263 205 H C -3.492 171.791 175.328 -0.073 0.000 1.292 205 H CA -2.911 53.049 56.048 -0.147 0.000 1.540 205 H CB -0.081 29.486 29.762 -0.325 0.000 1.569 205 H HN 0.055 nan 8.280 nan 0.000 0.510 206 P HA 0.512 nan 4.420 nan 0.000 0.272 206 P C -0.568 176.890 177.300 0.263 0.000 1.240 206 P CA -0.301 62.899 63.100 0.167 0.000 0.791 206 P CB 1.053 32.821 31.700 0.112 0.000 0.978 207 A N 0.686 123.632 122.820 0.210 0.000 2.583 207 A HA 0.420 4.882 4.320 0.236 0.000 0.298 207 A C -0.728 176.923 177.584 0.111 0.000 1.055 207 A CA -0.299 51.846 52.037 0.180 0.000 0.714 207 A CB 0.470 19.494 19.000 0.040 0.000 1.277 207 A HN 0.430 nan 8.150 nan 0.000 0.406 208 D N -0.188 120.268 120.400 0.093 0.000 2.469 208 D HA 0.460 5.242 4.640 0.236 0.000 0.240 208 D C 0.715 177.097 176.300 0.136 0.000 1.087 208 D CA 1.372 55.445 54.000 0.123 0.000 0.876 208 D CB 1.087 41.929 40.800 0.070 0.000 1.160 208 D HN 1.373 nan 8.370 nan 0.000 0.497 209 G N -0.168 108.694 108.800 0.103 0.000 2.368 209 G HA2 0.234 4.336 3.960 0.236 0.000 0.302 209 G HA3 0.234 4.336 3.960 0.236 0.000 0.302 209 G C -1.782 173.136 174.900 0.030 0.000 1.329 209 G CA -0.963 44.194 45.100 0.094 0.000 0.935 209 G HN 0.010 nan 8.290 nan 0.000 0.590 210 I N 0.189 120.751 120.570 -0.013 0.000 2.785 210 I HA 0.784 5.096 4.170 0.236 0.000 0.302 210 I C 0.271 176.350 176.117 -0.063 0.000 1.069 210 I CA -1.025 60.233 61.300 -0.071 0.000 1.045 210 I CB 2.239 40.166 38.000 -0.121 0.000 1.236 210 I HN 1.114 nan 8.210 nan 0.000 0.429 211 A N 3.966 126.746 122.820 -0.066 0.000 2.488 211 A HA 0.646 5.108 4.320 0.236 0.000 0.298 211 A C -1.584 176.019 177.584 0.033 0.000 1.044 211 A CA -0.390 51.659 52.037 0.019 0.000 0.693 211 A CB 1.365 20.381 19.000 0.027 0.000 1.272 211 A HN 0.557 nan 8.150 nan 0.000 0.402 212 F N 3.608 123.552 119.950 -0.009 0.000 2.410 212 F HA 0.756 5.387 4.527 0.173 0.000 0.349 212 F C -0.805 175.058 175.800 0.106 0.000 1.117 212 F CA -1.231 56.733 58.000 -0.061 0.000 1.104 212 F CB 0.610 39.673 39.000 0.105 0.000 1.122 212 F HN 0.583 nan 8.300 nan 0.000 0.483 213 F N 5.373 124.800 119.950 -0.870 0.000 2.613 213 F HA 0.827 5.481 4.527 0.212 0.000 0.314 213 F C -1.898 173.465 175.800 -0.728 0.000 1.075 213 F CA -1.793 55.825 58.000 -0.638 0.000 0.945 213 F CB 1.148 39.925 39.000 -0.371 0.000 1.310 213 F HN 0.271 nan 8.300 nan 0.000 0.467 214 I N 2.417 122.785 120.570 -0.337 0.000 2.498 214 I HA 0.649 4.961 4.170 0.236 0.000 0.290 214 I C -0.665 175.453 176.117 0.000 0.000 1.032 214 I CA -0.479 60.646 61.300 -0.292 0.000 1.073 214 I CB 2.179 40.053 38.000 -0.210 0.000 1.251 214 I HN 0.937 nan 8.210 nan 0.000 0.426 215 S N 3.797 119.508 115.700 0.018 0.000 2.705 215 S HA 0.488 5.099 4.470 0.236 0.000 0.280 215 S C -1.110 173.526 174.600 0.060 0.000 1.174 215 S CA -1.155 57.101 58.200 0.094 0.000 0.823 215 S CB 1.410 64.723 63.200 0.189 0.000 1.162 215 S HN 0.633 nan 8.310 nan 0.000 0.487 216 N N 0.475 119.211 118.700 0.060 0.000 2.479 216 N HA 0.130 5.012 4.740 0.236 0.000 0.257 216 N C 1.254 176.783 175.510 0.031 0.000 1.232 216 N CA -0.404 52.677 53.050 0.052 0.000 0.920 216 N CB 0.223 38.735 38.487 0.042 0.000 1.105 216 N HN 0.709 nan 8.380 nan 0.000 0.444 217 I N 0.135 120.720 120.570 0.025 0.000 2.143 217 I HA -0.350 3.962 4.170 0.236 0.000 0.245 217 I C 1.242 177.336 176.117 -0.039 0.000 1.068 217 I CA 1.910 63.205 61.300 -0.009 0.000 1.326 217 I CB -0.428 37.557 38.000 -0.024 0.000 1.028 217 I HN 0.639 nan 8.210 nan 0.000 0.412 218 D N 0.385 120.764 120.400 -0.035 0.000 2.434 218 D HA 0.009 4.791 4.640 0.236 0.000 0.232 218 D C 0.601 176.879 176.300 -0.037 0.000 1.166 218 D CA -0.035 53.936 54.000 -0.048 0.000 0.830 218 D CB -0.168 40.603 40.800 -0.049 0.000 0.960 218 D HN 0.048 nan 8.370 nan 0.000 0.497 219 S N 0.281 115.970 115.700 -0.019 0.000 2.560 219 S HA 0.325 4.937 4.470 0.236 0.000 0.284 219 S C 0.072 174.646 174.600 -0.044 0.000 1.327 219 S CA -0.269 57.918 58.200 -0.023 0.000 1.055 219 S CB 0.276 63.490 63.200 0.024 0.000 0.868 219 S HN 0.468 nan 8.310 nan 0.000 0.506 220 S N 3.843 119.497 115.700 -0.077 0.000 2.579 220 S HA 0.532 5.144 4.470 0.236 0.000 0.272 220 S C -0.569 173.955 174.600 -0.125 0.000 1.141 220 S CA -1.053 57.096 58.200 -0.086 0.000 0.843 220 S CB 0.549 63.708 63.200 -0.069 0.000 1.122 220 S HN 0.689 nan 8.310 nan 0.000 0.468 221 I N 2.163 122.657 120.570 -0.125 0.000 2.664 221 I HA 0.151 4.463 4.170 0.236 0.000 0.284 221 I C -2.153 173.893 176.117 -0.118 0.000 1.154 221 I CA -1.169 60.042 61.300 -0.147 0.000 1.402 221 I CB -0.377 37.549 38.000 -0.123 0.000 1.395 221 I HN 0.417 nan 8.210 nan 0.000 0.545 222 P HA 0.012 nan 4.420 nan 0.000 0.269 222 P C -0.185 177.074 177.300 -0.068 0.000 1.215 222 P CA -0.165 62.882 63.100 -0.088 0.000 0.780 222 P CB 0.602 32.250 31.700 -0.087 0.000 0.898 223 S N 1.582 117.252 115.700 -0.049 0.000 2.549 223 S HA 0.347 4.959 4.470 0.236 0.000 0.283 223 S C 1.264 175.843 174.600 -0.035 0.000 1.320 223 S CA 0.702 58.878 58.200 -0.041 0.000 1.058 223 S CB -1.041 62.140 63.200 -0.032 0.000 0.882 223 S HN 0.877 nan 8.310 nan 0.000 0.498 224 G N 3.242 112.019 108.800 -0.037 0.000 2.283 224 G HA2 -0.260 3.841 3.960 0.236 0.000 0.280 224 G HA3 -0.260 3.841 3.960 0.236 0.000 0.280 224 G C 0.430 175.312 174.900 -0.030 0.000 1.029 224 G CA 0.617 45.697 45.100 -0.032 0.000 0.840 224 G HN 1.447 nan 8.290 nan 0.000 0.505 225 S N -0.719 114.956 115.700 -0.042 0.000 2.618 225 S HA 0.425 5.037 4.470 0.236 0.000 0.242 225 S C 1.121 175.694 174.600 -0.045 0.000 0.972 225 S CA 0.635 58.812 58.200 -0.040 0.000 1.004 225 S CB 0.089 63.244 63.200 -0.074 0.000 0.778 225 S HN 1.258 nan 8.310 nan 0.000 0.459 226 T N -1.691 112.838 114.554 -0.042 0.000 2.732 226 T HA 0.636 5.128 4.350 0.236 0.000 0.287 226 T C 1.395 176.075 174.700 -0.034 0.000 0.993 226 T CA -0.000 62.073 62.100 -0.045 0.000 0.966 226 T CB 0.009 68.847 68.868 -0.050 0.000 1.047 226 T HN 1.079 nan 8.240 nan 0.000 0.527 227 G N 1.825 110.601 108.800 -0.039 0.000 2.629 227 G HA2 -0.433 3.669 3.960 0.236 0.000 0.313 227 G HA3 -0.433 3.669 3.960 0.236 0.000 0.313 227 G C 0.957 175.861 174.900 0.006 0.000 1.217 227 G CA 1.126 46.204 45.100 -0.036 0.000 0.994 227 G HN 1.246 nan 8.290 nan 0.000 0.549 228 R N 1.000 121.515 120.500 0.025 0.000 2.293 228 R HA 0.162 4.644 4.340 0.236 0.000 0.219 228 R C 2.200 178.554 176.300 0.089 0.000 1.091 228 R CA 1.808 57.954 56.100 0.076 0.000 1.004 228 R CB -0.379 29.975 30.300 0.090 0.000 0.865 228 R HN 0.522 nan 8.270 nan 0.000 0.469 229 L N 1.199 122.466 121.223 0.073 0.000 2.592 229 L HA 0.190 4.672 4.340 0.236 0.000 0.227 229 L C 0.635 177.562 176.870 0.095 0.000 1.127 229 L CA -0.084 54.834 54.840 0.130 0.000 0.884 229 L CB -0.174 41.948 42.059 0.105 0.000 1.065 229 L HN 0.182 nan 8.230 nan 0.000 0.457 230 L N 0.581 121.825 121.223 0.036 0.000 4.111 230 L HA -0.332 4.149 4.340 0.236 0.000 0.428 230 L C 1.280 178.069 176.870 -0.135 0.000 1.149 230 L CA 0.489 55.313 54.840 -0.027 0.000 0.981 230 L CB -2.314 39.752 42.059 0.012 0.000 1.914 230 L HN 0.575 nan 8.230 nan 0.000 1.016 231 G N -1.335 107.379 108.800 -0.144 0.000 2.168 231 G HA2 -0.340 3.762 3.960 0.236 0.000 0.263 231 G HA3 -0.340 3.762 3.960 0.236 0.000 0.263 231 G C 0.665 175.335 174.900 -0.383 0.000 0.977 231 G CA 0.628 45.596 45.100 -0.221 0.000 0.659 231 G HN 0.432 nan 8.290 nan 0.000 0.533 232 L N -2.002 118.930 121.223 -0.485 0.000 2.388 232 L HA 0.462 4.944 4.340 0.236 0.000 0.209 232 L C 0.874 177.188 176.870 -0.925 0.000 1.061 232 L CA 0.207 54.510 54.840 -0.895 0.000 0.834 232 L CB 0.073 41.362 42.059 -1.284 0.000 1.029 232 L HN 0.134 nan 8.230 nan 0.000 0.473 233 F N 0.045 119.916 119.950 -0.133 0.000 2.492 233 F HA 0.388 5.037 4.527 0.203 0.000 0.327 233 F C -1.583 174.173 175.800 -0.074 0.000 1.079 233 F CA -2.237 55.709 58.000 -0.091 0.000 0.967 233 F CB 0.416 39.377 39.000 -0.064 0.000 1.169 233 F HN -0.285 nan 8.300 nan 0.000 0.472 234 P HA 0.020 nan 4.420 nan 0.000 0.235 234 P C -0.747 176.584 177.300 0.051 0.000 1.177 234 P CA 0.925 64.052 63.100 0.046 0.000 0.785 234 P CB 0.297 32.014 31.700 0.027 0.000 0.885 235 D N -1.754 118.691 120.400 0.076 0.000 2.626 235 D HA 0.438 5.220 4.640 0.236 0.000 0.278 235 D C -0.634 175.677 176.300 0.018 0.000 1.211 235 D CA -1.084 52.938 54.000 0.036 0.000 0.903 235 D CB 0.137 40.946 40.800 0.016 0.000 1.408 235 D HN -0.160 nan 8.370 nan 0.000 0.454 236 A N 0.047 122.859 122.820 -0.013 0.000 2.684 236 A HA 0.291 4.752 4.320 0.236 0.000 0.288 236 A C -0.111 177.429 177.584 -0.073 0.000 1.337 236 A CA -0.518 51.490 52.037 -0.048 0.000 0.946 236 A CB -1.396 17.588 19.000 -0.026 0.000 1.093 236 A HN 0.469 nan 8.150 nan 0.000 0.543 237 N N 0.000 118.656 118.700 -0.073 0.000 1.763 237 N HA 0.000 4.882 4.740 0.236 0.000 0.220 237 N CA 0.000 53.008 53.050 -0.070 0.000 0.885 237 N CB 0.000 38.463 38.487 -0.041 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667