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 1k77_1_A DATA FIRST_RESID 2 DATA SEQUENCE PRFAANLSXX FTEVPFIERF AAARKAGFDA VEFLFPYNYS TLQIQKQLEQ DATA SEQUENCE NHLTLALFNT APGDINAGEW GLSALPGREH EAHADIDLAL EYALALNCEQ DATA SEQUENCE VHVXAGVVPA GEDAERYRAV FIDNIRYAAD RFAPHGKRIL VEALSPGVKP DATA SEQUENCE HYLFSSQYQA LAIVEEVARD NVFIQLDTFH AQKVDGNLTH LIRDYAGKYA DATA SEQUENCE HVQIAGLPDR HEPDDGEINY PWLFRLFDEV GYQGWIGCEY KPRGLTEEGL DATA SEQUENCE GWFDAWRGS 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.879 177.300 -0.701 0.000 1.155 2 P CA 0.000 62.705 63.100 -0.658 0.000 0.800 2 P CB 0.000 31.192 31.700 -0.847 0.000 0.726 3 R N 0.439 120.618 120.500 -0.535 0.000 2.205 3 R HA 0.483 4.822 4.340 -0.001 0.000 0.342 3 R C -0.791 175.546 176.300 0.062 0.000 1.058 3 R CA -0.165 55.746 56.100 -0.315 0.000 0.904 3 R CB -0.027 29.803 30.300 -0.783 0.000 1.089 3 R HN 0.213 nan 8.270 nan 0.000 0.471 4 F N 1.258 121.536 119.950 0.546 0.000 2.385 4 F HA 0.445 4.972 4.527 0.001 0.000 0.336 4 F C 0.678 176.905 175.800 0.712 0.000 1.100 4 F CA -0.779 57.607 58.000 0.643 0.000 1.116 4 F CB 1.537 40.983 39.000 0.743 0.000 1.166 4 F HN 0.427 nan 8.300 nan 0.000 0.511 5 A N 1.994 125.217 122.820 0.672 0.000 2.330 5 A HA 0.811 5.131 4.320 -0.001 0.000 0.313 5 A C -0.716 176.874 177.584 0.011 0.000 1.124 5 A CA -0.747 51.426 52.037 0.227 0.000 0.774 5 A CB 0.662 19.676 19.000 0.023 0.000 1.198 5 A HN 0.907 nan 8.150 nan 0.000 0.465 6 A N 2.780 125.354 122.820 -0.411 0.000 2.366 6 A HA 0.466 4.785 4.320 -0.001 0.000 0.272 6 A C 0.253 177.636 177.584 -0.335 0.000 1.135 6 A CA -0.495 51.123 52.037 -0.697 0.000 0.804 6 A CB 0.013 18.274 19.000 -1.232 0.000 1.064 6 A HN 0.787 nan 8.150 nan 0.000 0.499 7 N N 3.173 121.720 118.700 -0.254 0.000 2.415 7 N HA 0.154 4.893 4.740 -0.001 0.000 0.246 7 N C 0.534 175.961 175.510 -0.138 0.000 1.078 7 N CA -0.181 52.779 53.050 -0.150 0.000 0.942 7 N CB 0.610 39.028 38.487 -0.115 0.000 1.140 7 N HN 0.655 nan 8.380 nan 0.000 0.501 8 L N 1.135 122.321 121.223 -0.060 0.000 2.622 8 L HA 0.022 4.361 4.340 -0.001 0.000 0.233 8 L C 1.019 177.923 176.870 0.057 0.000 1.156 8 L CA 0.270 55.085 54.840 -0.042 0.000 0.866 8 L CB -0.345 41.582 42.059 -0.220 0.000 0.980 8 L HN 0.318 nan 8.230 nan 0.000 0.448 13 T N -3.797 110.769 114.554 0.021 0.000 3.163 13 T HA -0.025 4.324 4.350 -0.001 0.000 0.260 13 T C 1.357 176.080 174.700 0.039 0.000 1.156 13 T CA 1.145 63.264 62.100 0.031 0.000 1.072 13 T CB -0.022 68.848 68.868 0.004 0.000 0.937 13 T HN 0.124 nan 8.240 nan 0.000 0.528 14 E N 1.188 121.416 120.200 0.045 0.000 2.204 14 E HA 0.061 4.411 4.350 -0.001 0.000 0.194 14 E C 1.066 177.695 176.600 0.048 0.000 0.989 14 E CA 0.631 57.057 56.400 0.043 0.000 0.824 14 E CB -0.136 29.593 29.700 0.048 0.000 0.756 14 E HN 0.757 nan 8.360 nan 0.000 0.477 15 V N -3.180 116.768 119.914 0.057 0.000 3.019 15 V HA 0.570 4.689 4.120 -0.001 0.000 0.317 15 V C -2.676 173.449 176.094 0.051 0.000 1.094 15 V CA -3.172 59.154 62.300 0.043 0.000 1.000 15 V CB 1.713 33.550 31.823 0.024 0.000 1.060 15 V HN -0.252 nan 8.190 nan 0.000 0.443 16 P HA 0.118 nan 4.420 nan 0.000 0.267 16 P C 0.387 177.742 177.300 0.093 0.000 1.200 16 P CA 0.065 63.225 63.100 0.100 0.000 0.772 16 P CB 0.208 31.968 31.700 0.100 0.000 0.855 17 F N 3.493 123.427 119.950 -0.027 0.000 2.063 17 F HA -0.272 4.254 4.527 -0.003 0.000 0.298 17 F C 1.850 177.574 175.800 -0.126 0.000 1.105 17 F CA 1.742 59.652 58.000 -0.149 0.000 1.215 17 F CB -0.790 38.050 39.000 -0.265 0.000 0.972 17 F HN 0.209 nan 8.300 nan 0.000 0.483 18 I N 0.676 121.184 120.570 -0.102 0.000 2.530 18 I HA -0.245 3.925 4.170 -0.001 0.000 0.257 18 I C 1.935 178.021 176.117 -0.052 0.000 1.179 18 I CA 1.585 62.814 61.300 -0.119 0.000 1.440 18 I CB -0.617 37.394 38.000 0.020 0.000 1.087 18 I HN 0.301 nan 8.210 nan 0.000 0.440 19 E N -0.685 119.473 120.200 -0.071 0.000 2.474 19 E HA 0.002 4.351 4.350 -0.001 0.000 0.194 19 E C 1.976 178.485 176.600 -0.151 0.000 1.041 19 E CA -0.030 56.328 56.400 -0.071 0.000 0.874 19 E CB 0.110 29.784 29.700 -0.043 0.000 0.914 19 E HN 0.456 nan 8.360 nan 0.000 0.498 20 R N -0.205 120.131 120.500 -0.275 0.000 2.189 20 R HA -0.024 4.316 4.340 -0.001 0.000 0.218 20 R C 1.438 177.388 176.300 -0.584 0.000 1.074 20 R CA 0.726 56.559 56.100 -0.446 0.000 0.991 20 R CB -0.062 29.957 30.300 -0.469 0.000 0.883 20 R HN 0.135 nan 8.270 nan 0.000 0.457 21 F N 0.767 120.465 119.950 -0.419 0.000 2.113 21 F HA -0.103 4.426 4.527 0.002 0.000 0.297 21 F C 2.609 178.231 175.800 -0.297 0.000 1.103 21 F CA 1.240 59.037 58.000 -0.339 0.000 1.248 21 F CB -0.590 38.231 39.000 -0.298 0.000 0.999 21 F HN 0.025 nan 8.300 nan 0.000 0.475 22 A N 0.027 122.802 122.820 -0.076 0.000 1.930 22 A HA -0.011 4.309 4.320 -0.001 0.000 0.217 22 A C 2.383 179.841 177.584 -0.211 0.000 1.175 22 A CA 1.556 53.527 52.037 -0.110 0.000 0.627 22 A CB -1.235 17.714 19.000 -0.085 0.000 0.815 22 A HN 0.302 nan 8.150 nan 0.000 0.443 23 A N -0.059 122.538 122.820 -0.371 0.000 1.902 23 A HA 0.175 4.494 4.320 -0.001 0.000 0.217 23 A C 2.490 179.560 177.584 -0.856 0.000 1.181 23 A CA 1.996 53.681 52.037 -0.586 0.000 0.623 23 A CB -0.954 17.587 19.000 -0.764 0.000 0.818 23 A HN 0.998 nan 8.150 nan 0.000 0.443 24 A N -0.076 122.172 122.820 -0.952 0.000 1.902 24 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 24 A C 2.184 179.754 177.584 -0.024 0.000 1.181 24 A CA 2.127 53.831 52.037 -0.554 0.000 0.623 24 A CB -0.435 18.302 19.000 -0.440 0.000 0.818 24 A HN 0.469 nan 8.150 nan 0.000 0.443 25 R N 0.586 121.054 120.500 -0.055 0.000 2.081 25 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 25 R C 2.032 178.367 176.300 0.058 0.000 1.131 25 R CA 2.232 58.365 56.100 0.056 0.000 0.960 25 R CB -0.637 29.685 30.300 0.037 0.000 0.856 25 R HN 0.532 nan 8.270 nan 0.000 0.436 26 K N -0.492 119.904 120.400 -0.007 0.000 2.152 26 K HA -0.078 4.241 4.320 -0.001 0.000 0.206 26 K C 1.596 178.238 176.600 0.070 0.000 1.048 26 K CA 1.492 57.788 56.287 0.015 0.000 0.933 26 K CB -0.213 32.275 32.500 -0.020 0.000 0.721 26 K HN 0.282 nan 8.250 nan 0.000 0.447 27 A N -0.279 122.618 122.820 0.128 0.000 2.119 27 A HA 0.155 4.475 4.320 -0.001 0.000 0.216 27 A C 1.451 179.169 177.584 0.223 0.000 1.152 27 A CA 1.123 53.293 52.037 0.221 0.000 0.708 27 A CB -0.161 19.102 19.000 0.439 0.000 0.805 27 A HN 0.572 nan 8.150 nan 0.000 0.460 28 G N -2.555 106.372 108.800 0.212 0.000 2.192 28 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.193 28 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.193 28 G C -0.035 175.029 174.900 0.272 0.000 0.999 28 G CA -0.222 45.001 45.100 0.205 0.000 0.659 28 G HN 0.253 nan 8.290 nan 0.000 0.503 29 F N 1.613 121.735 119.950 0.287 0.000 2.471 29 F HA 0.426 4.953 4.527 -0.000 0.000 0.353 29 F C 1.273 177.187 175.800 0.190 0.000 1.113 29 F CA 0.051 58.196 58.000 0.241 0.000 1.262 29 F CB 0.862 39.877 39.000 0.025 0.000 1.146 29 F HN -0.082 nan 8.300 nan 0.000 0.578 30 D N 1.435 122.089 120.400 0.424 0.000 2.367 30 D HA 0.256 4.895 4.640 -0.001 0.000 0.207 30 D C 0.272 176.645 176.300 0.121 0.000 1.034 30 D CA 0.471 54.652 54.000 0.301 0.000 0.861 30 D CB 0.571 41.612 40.800 0.402 0.000 0.943 30 D HN 0.443 nan 8.370 nan 0.000 0.515 31 A N 0.301 123.114 122.820 -0.012 0.000 2.566 31 A HA 0.683 5.003 4.320 -0.001 0.000 0.292 31 A C -0.746 176.691 177.584 -0.246 0.000 1.112 31 A CA -0.628 51.175 52.037 -0.389 0.000 0.707 31 A CB 1.771 19.919 19.000 -1.421 0.000 1.302 31 A HN -0.038 nan 8.150 nan 0.000 0.409 32 V N -1.591 118.151 119.914 -0.286 0.000 3.160 32 V HA 0.991 5.110 4.120 -0.001 0.000 0.310 32 V C -0.937 174.980 176.094 -0.295 0.000 1.181 32 V CA -0.514 61.634 62.300 -0.254 0.000 1.047 32 V CB 1.646 33.333 31.823 -0.228 0.000 1.068 32 V HN 1.343 nan 8.190 nan 0.000 0.441 33 E N 1.530 121.565 120.200 -0.276 0.000 2.449 33 E HA 0.857 5.206 4.350 -0.001 0.000 0.278 33 E C -1.526 174.922 176.600 -0.255 0.000 0.992 33 E CA -0.848 55.322 56.400 -0.383 0.000 0.807 33 E CB 2.799 32.384 29.700 -0.193 0.000 1.350 33 E HN 1.170 nan 8.360 nan 0.000 0.462 34 F N -2.002 117.947 119.950 -0.002 0.000 2.926 34 F HA 0.403 4.928 4.527 -0.004 0.000 0.321 34 F C -0.587 175.149 175.800 -0.107 0.000 1.168 34 F CA -1.204 56.771 58.000 -0.042 0.000 0.890 34 F CB 0.141 39.174 39.000 0.055 0.000 1.357 34 F HN 0.398 nan 8.300 nan 0.000 0.468 35 L N -0.384 120.853 121.223 0.024 0.000 2.115 35 L HA 0.290 4.630 4.340 -0.001 0.000 0.200 35 L C -0.337 176.251 176.870 -0.469 0.000 1.094 35 L CA 0.963 55.492 54.840 -0.519 0.000 0.769 35 L CB -0.121 41.186 42.059 -1.254 0.000 0.931 35 L HN 0.463 nan 8.230 nan 0.000 0.455 36 F N 0.134 120.113 119.950 0.049 0.000 2.499 36 F HA 0.346 4.870 4.527 -0.004 0.000 0.333 36 F C -1.819 173.688 175.800 -0.487 0.000 1.138 36 F CA -1.630 56.265 58.000 -0.175 0.000 0.945 36 F CB 1.109 40.085 39.000 -0.039 0.000 1.181 36 F HN -0.120 nan 8.300 nan 0.000 0.435 37 P HA 0.034 nan 4.420 nan 0.000 0.267 37 P C 0.810 177.919 177.300 -0.319 0.000 1.289 37 P CA 0.463 63.241 63.100 -0.536 0.000 0.866 37 P CB 0.056 31.509 31.700 -0.412 0.000 1.309 38 Y N 0.897 121.101 120.300 -0.160 0.000 2.365 38 Y HA -0.127 4.422 4.550 -0.002 0.000 0.287 38 Y C 2.010 177.885 175.900 -0.041 0.000 1.162 38 Y CA 0.667 58.650 58.100 -0.195 0.000 1.260 38 Y CB -1.172 37.156 38.460 -0.219 0.000 0.976 38 Y HN 0.010 nan 8.280 nan 0.000 0.548 39 N N -0.757 117.936 118.700 -0.011 0.000 2.461 39 N HA -0.018 4.722 4.740 -0.001 0.000 0.188 39 N C -0.959 174.217 175.510 -0.557 0.000 1.134 39 N CA 0.527 53.394 53.050 -0.304 0.000 0.878 39 N CB 0.004 38.201 38.487 -0.484 0.000 0.972 39 N HN 0.318 nan 8.380 nan 0.000 0.456 40 Y N -0.339 119.993 120.300 0.054 0.000 2.536 40 Y HA 0.325 4.874 4.550 -0.003 0.000 0.347 40 Y C 0.679 176.666 175.900 0.145 0.000 1.000 40 Y CA -1.667 56.483 58.100 0.083 0.000 1.051 40 Y CB 0.920 39.435 38.460 0.091 0.000 1.259 40 Y HN -0.190 nan 8.280 nan 0.000 0.468 41 S N -1.057 114.761 115.700 0.196 0.000 2.585 41 S HA 0.082 4.551 4.470 -0.001 0.000 0.273 41 S C 1.157 175.747 174.600 -0.018 0.000 1.339 41 S CA 0.020 58.268 58.200 0.080 0.000 1.028 41 S CB 1.070 64.283 63.200 0.020 0.000 0.906 41 S HN 0.875 nan 8.310 nan 0.000 0.528 42 T N 0.198 114.606 114.554 -0.245 0.000 2.833 42 T HA -0.151 4.198 4.350 -0.001 0.000 0.269 42 T C 1.601 176.196 174.700 -0.175 0.000 1.054 42 T CA 1.114 63.010 62.100 -0.339 0.000 1.135 42 T CB -0.578 67.995 68.868 -0.492 0.000 0.869 42 T HN 0.477 nan 8.240 nan 0.000 0.466 43 L N 1.127 122.273 121.223 -0.128 0.000 2.046 43 L HA -0.011 4.329 4.340 -0.001 0.000 0.208 43 L C 2.767 179.576 176.870 -0.101 0.000 1.077 43 L CA 1.698 56.477 54.840 -0.100 0.000 0.747 43 L CB -0.900 41.115 42.059 -0.072 0.000 0.896 43 L HN 0.286 nan 8.230 nan 0.000 0.432 44 Q N -0.595 119.164 119.800 -0.069 0.000 2.061 44 Q HA -0.222 4.117 4.340 -0.001 0.000 0.204 44 Q C 2.269 178.158 176.000 -0.185 0.000 0.984 44 Q CA 2.319 58.078 55.803 -0.073 0.000 0.846 44 Q CB -0.252 28.507 28.738 0.035 0.000 0.902 44 Q HN 0.585 nan 8.270 nan 0.000 0.421 45 I N 0.291 120.749 120.570 -0.188 0.000 2.286 45 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 45 I C 2.684 178.576 176.117 -0.374 0.000 1.104 45 I CA 1.057 62.139 61.300 -0.364 0.000 1.397 45 I CB -0.366 37.541 38.000 -0.154 0.000 1.072 45 I HN 0.309 nan 8.210 nan 0.000 0.417 46 Q N 1.515 121.183 119.800 -0.219 0.000 2.096 46 Q HA -0.273 4.067 4.340 -0.001 0.000 0.204 46 Q C 2.306 178.185 176.000 -0.202 0.000 0.982 46 Q CA 1.672 57.369 55.803 -0.177 0.000 0.850 46 Q CB -0.025 28.637 28.738 -0.127 0.000 0.901 46 Q HN 0.251 nan 8.270 nan 0.000 0.422 47 K N -0.208 120.067 120.400 -0.208 0.000 2.097 47 K HA -0.161 4.159 4.320 -0.001 0.000 0.206 47 K C 2.022 178.468 176.600 -0.256 0.000 1.049 47 K CA 1.302 57.473 56.287 -0.194 0.000 0.933 47 K CB 0.120 32.525 32.500 -0.158 0.000 0.717 47 K HN 0.317 nan 8.250 nan 0.000 0.442 48 Q N 0.480 120.046 119.800 -0.391 0.000 2.123 48 Q HA -0.031 4.308 4.340 -0.001 0.000 0.199 48 Q C 2.326 178.087 176.000 -0.398 0.000 0.966 48 Q CA 0.790 56.306 55.803 -0.479 0.000 0.845 48 Q CB -0.202 27.988 28.738 -0.913 0.000 0.907 48 Q HN 0.331 nan 8.270 nan 0.000 0.439 49 L N 0.757 121.743 121.223 -0.395 0.000 2.027 49 L HA -0.178 4.162 4.340 -0.001 0.000 0.206 49 L C 2.308 179.087 176.870 -0.151 0.000 1.074 49 L CA 1.065 55.793 54.840 -0.187 0.000 0.745 49 L CB -0.348 41.637 42.059 -0.125 0.000 0.898 49 L HN 0.131 nan 8.230 nan 0.000 0.433 50 E N -0.216 119.879 120.200 -0.174 0.000 2.072 50 E HA -0.245 4.105 4.350 -0.001 0.000 0.191 50 E C 2.084 178.484 176.600 -0.334 0.000 0.985 50 E CA 0.954 57.247 56.400 -0.179 0.000 0.801 50 E CB -0.201 29.423 29.700 -0.126 0.000 0.750 50 E HN 0.347 nan 8.360 nan 0.000 0.452 51 Q N 1.109 120.739 119.800 -0.284 0.000 2.135 51 Q HA -0.078 4.261 4.340 -0.001 0.000 0.204 51 Q C 1.163 176.933 176.000 -0.384 0.000 0.981 51 Q CA 1.329 56.953 55.803 -0.297 0.000 0.856 51 Q CB 0.009 28.630 28.738 -0.196 0.000 0.902 51 Q HN 0.137 nan 8.270 nan 0.000 0.425 52 N N -0.547 117.979 118.700 -0.290 0.000 2.235 52 N HA 0.001 4.741 4.740 -0.001 0.000 0.209 52 N C -0.849 174.618 175.510 -0.072 0.000 1.122 52 N CA 0.163 53.117 53.050 -0.160 0.000 0.845 52 N CB 0.396 38.855 38.487 -0.046 0.000 1.004 52 N HN 0.318 nan 8.380 nan 0.000 0.499 53 H N 0.041 119.117 119.070 0.010 0.000 2.604 53 H HA -0.150 4.406 4.556 -0.001 0.000 0.321 53 H C -0.301 175.053 175.328 0.044 0.000 1.132 53 H CA 0.627 56.690 56.048 0.026 0.000 1.129 53 H CB -1.932 27.849 29.762 0.032 0.000 1.526 53 H HN 0.291 nan 8.280 nan 0.000 0.415 54 L N 0.354 121.628 121.223 0.084 0.000 2.334 54 L HA 0.414 4.754 4.340 -0.001 0.000 0.273 54 L C 0.902 177.795 176.870 0.038 0.000 1.013 54 L CA -0.610 54.273 54.840 0.073 0.000 0.816 54 L CB 1.964 44.071 42.059 0.080 0.000 1.278 54 L HN 0.015 nan 8.230 nan 0.000 0.431 55 T N 2.691 117.232 114.554 -0.022 0.000 2.829 55 T HA 0.397 4.746 4.350 -0.001 0.000 0.282 55 T C -0.577 174.022 174.700 -0.169 0.000 0.990 55 T CA -0.330 61.728 62.100 -0.068 0.000 1.028 55 T CB 1.385 70.205 68.868 -0.081 0.000 0.951 55 T HN 0.194 nan 8.240 nan 0.000 0.460 56 L N 3.895 125.060 121.223 -0.097 0.000 2.259 56 L HA 0.607 4.946 4.340 -0.001 0.000 0.288 56 L C 0.977 177.740 176.870 -0.178 0.000 1.051 56 L CA -0.194 54.573 54.840 -0.122 0.000 0.824 56 L CB 0.068 42.126 42.059 -0.001 0.000 1.206 56 L HN 0.764 nan 8.230 nan 0.000 0.429 57 A N 5.078 127.697 122.820 -0.334 0.000 2.021 57 A HA 0.356 4.676 4.320 -0.001 0.000 0.216 57 A C 0.351 177.789 177.584 -0.243 0.000 1.163 57 A CA 0.976 52.817 52.037 -0.328 0.000 0.676 57 A CB -0.090 18.611 19.000 -0.498 0.000 0.818 57 A HN 0.699 nan 8.150 nan 0.000 0.453 58 L N -2.365 118.701 121.223 -0.261 0.000 2.866 58 L HA 0.589 4.929 4.340 -0.001 0.000 0.262 58 L C -1.703 175.066 176.870 -0.168 0.000 0.986 58 L CA -0.766 53.920 54.840 -0.257 0.000 0.925 58 L CB 1.397 43.187 42.059 -0.448 0.000 1.484 58 L HN 0.528 nan 8.230 nan 0.000 0.414 59 F N -0.001 119.829 119.950 -0.200 0.000 2.741 59 F HA 0.744 5.269 4.527 -0.003 0.000 0.313 59 F C -1.275 174.544 175.800 0.032 0.000 1.153 59 F CA -0.883 57.029 58.000 -0.147 0.000 0.931 59 F CB 1.115 40.027 39.000 -0.147 0.000 1.335 59 F HN 0.450 nan 8.300 nan 0.000 0.460 60 N N -0.079 118.776 118.700 0.257 0.000 2.459 60 N HA 0.563 5.302 4.740 -0.001 0.000 0.288 60 N C -0.752 175.001 175.510 0.406 0.000 1.186 60 N CA -0.383 52.769 53.050 0.171 0.000 0.917 60 N CB 1.580 40.133 38.487 0.109 0.000 1.219 60 N HN 0.855 nan 8.380 nan 0.000 0.525 61 T N -1.991 112.683 114.554 0.200 0.000 2.828 61 T HA 0.618 4.967 4.350 -0.001 0.000 0.290 61 T C 0.529 175.353 174.700 0.207 0.000 1.019 61 T CA -0.937 61.303 62.100 0.233 0.000 1.031 61 T CB 0.513 69.413 68.868 0.054 0.000 1.001 61 T HN 0.531 nan 8.240 nan 0.000 0.531 62 A N 2.647 125.455 122.820 -0.019 0.000 2.507 62 A HA 0.377 4.697 4.320 -0.001 0.000 0.235 62 A C -0.622 176.698 177.584 -0.441 0.000 1.070 62 A CA -1.105 50.745 52.037 -0.311 0.000 0.768 62 A CB -0.345 18.393 19.000 -0.436 0.000 1.011 62 A HN 0.811 nan 8.150 nan 0.000 0.502 63 P HA 0.174 nan 4.420 nan 0.000 0.239 63 P C 0.939 178.092 177.300 -0.245 0.000 1.188 63 P CA 1.233 64.000 63.100 -0.555 0.000 0.794 63 P CB 0.192 31.435 31.700 -0.762 0.000 0.937 64 G N 0.912 109.566 108.800 -0.243 0.000 2.503 64 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.235 64 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.235 64 G C -1.090 173.758 174.900 -0.086 0.000 1.179 64 G CA 0.007 45.029 45.100 -0.130 0.000 0.944 64 G HN 0.343 nan 8.290 nan 0.000 0.580 65 D N 1.920 122.306 120.400 -0.023 0.000 2.456 65 D HA 0.412 5.052 4.640 -0.001 0.000 0.219 65 D C 2.129 178.465 176.300 0.061 0.000 1.126 65 D CA 0.054 54.057 54.000 0.006 0.000 0.890 65 D CB 0.040 40.844 40.800 0.005 0.000 1.025 65 D HN 0.679 nan 8.370 nan 0.000 0.511 66 I N 1.051 121.677 120.570 0.093 0.000 2.335 66 I HA -0.243 3.926 4.170 -0.001 0.000 0.251 66 I C 0.969 177.150 176.117 0.107 0.000 1.129 66 I CA 1.125 62.530 61.300 0.174 0.000 1.402 66 I CB -0.306 37.837 38.000 0.238 0.000 1.069 66 I HN 0.086 nan 8.210 nan 0.000 0.424 67 N N 1.359 120.100 118.700 0.068 0.000 2.494 67 N HA 0.122 4.861 4.740 -0.001 0.000 0.182 67 N C 1.576 177.109 175.510 0.039 0.000 1.076 67 N CA 0.714 53.790 53.050 0.045 0.000 0.908 67 N CB 0.038 38.545 38.487 0.032 0.000 0.967 67 N HN 0.510 nan 8.380 nan 0.000 0.449 68 A N 0.035 122.882 122.820 0.045 0.000 2.275 68 A HA 0.454 4.773 4.320 -0.001 0.000 0.212 68 A C 1.512 179.127 177.584 0.052 0.000 1.201 68 A CA 0.458 52.518 52.037 0.039 0.000 0.843 68 A CB -0.126 18.893 19.000 0.033 0.000 0.873 68 A HN 0.246 nan 8.150 nan 0.000 0.492 69 G N -0.425 108.416 108.800 0.069 0.000 2.141 69 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.231 69 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.231 69 G C -0.216 174.765 174.900 0.136 0.000 0.984 69 G CA 0.176 45.325 45.100 0.082 0.000 0.660 69 G HN 0.602 nan 8.290 nan 0.000 0.525 70 E N -0.873 119.422 120.200 0.159 0.000 2.313 70 E HA 0.463 4.812 4.350 -0.001 0.000 0.272 70 E C -0.316 176.515 176.600 0.386 0.000 1.038 70 E CA -0.768 55.755 56.400 0.204 0.000 0.863 70 E CB 1.225 30.994 29.700 0.115 0.000 1.060 70 E HN 0.359 nan 8.360 nan 0.000 0.402 71 W N 1.961 123.318 121.300 0.095 0.000 1.067 71 W HA 0.341 5.017 4.660 0.027 0.000 0.313 71 W C -0.716 175.915 176.519 0.186 0.000 0.868 71 W CA -0.113 57.316 57.345 0.141 0.000 1.561 71 W CB 0.921 30.487 29.460 0.177 0.000 1.608 71 W HN 0.776 nan 8.180 nan 0.000 0.485 72 G N 1.200 110.017 108.800 0.028 0.000 2.627 72 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.680 72 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.680 72 G C -0.605 174.308 174.900 0.021 0.000 1.341 72 G CA -0.721 44.370 45.100 -0.014 0.000 0.835 72 G HN 0.201 nan 8.290 nan 0.000 0.643 73 L N 0.633 121.856 121.223 -0.000 0.000 2.701 73 L HA 0.166 4.506 4.340 -0.001 0.000 0.238 73 L C 2.461 179.353 176.870 0.036 0.000 1.106 73 L CA 0.605 55.444 54.840 -0.003 0.000 0.898 73 L CB 0.357 42.382 42.059 -0.056 0.000 1.188 73 L HN 0.527 nan 8.230 nan 0.000 0.508 74 S N 0.749 116.516 115.700 0.111 0.000 2.507 74 S HA -0.024 4.446 4.470 -0.001 0.000 0.235 74 S C 1.700 176.478 174.600 0.297 0.000 0.988 74 S CA 1.084 59.416 58.200 0.221 0.000 0.944 74 S CB 0.035 63.443 63.200 0.346 0.000 0.762 74 S HN 0.462 nan 8.310 nan 0.000 0.526 75 A N 0.092 123.022 122.820 0.184 0.000 2.390 75 A HA 0.446 4.766 4.320 -0.001 0.000 0.232 75 A C -0.025 177.557 177.584 -0.003 0.000 1.233 75 A CA -0.214 51.917 52.037 0.156 0.000 0.907 75 A CB 0.175 19.198 19.000 0.037 0.000 0.967 75 A HN 0.281 nan 8.150 nan 0.000 0.512 76 L N 1.379 122.562 121.223 -0.066 0.000 2.257 76 L HA 0.399 4.739 4.340 -0.001 0.000 0.290 76 L C -2.612 174.082 176.870 -0.292 0.000 1.044 76 L CA -1.960 52.736 54.840 -0.240 0.000 0.810 76 L CB 0.636 42.653 42.059 -0.070 0.000 1.193 76 L HN -0.057 nan 8.230 nan 0.000 0.425 77 P HA 0.207 nan 4.420 nan 0.000 0.265 77 P C 0.887 178.087 177.300 -0.166 0.000 1.193 77 P CA 0.517 63.442 63.100 -0.292 0.000 0.765 77 P CB 0.825 32.318 31.700 -0.344 0.000 0.823 78 G N 2.829 111.568 108.800 -0.100 0.000 2.179 78 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.260 78 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.260 78 G C 0.875 175.762 174.900 -0.021 0.000 0.977 78 G CA -0.244 44.831 45.100 -0.042 0.000 0.641 78 G HN 0.521 nan 8.290 nan 0.000 0.533 79 R N -0.076 120.369 120.500 -0.092 0.000 2.543 79 R HA 0.301 4.640 4.340 -0.001 0.000 0.323 79 R C 1.581 177.734 176.300 -0.246 0.000 1.002 79 R CA 0.481 56.468 56.100 -0.187 0.000 1.106 79 R CB 0.156 30.364 30.300 -0.153 0.000 1.280 79 R HN 0.465 nan 8.270 nan 0.000 0.549 80 E N 0.808 120.915 120.200 -0.155 0.000 2.097 80 E HA -0.219 4.131 4.350 -0.001 0.000 0.196 80 E C 1.766 178.140 176.600 -0.377 0.000 1.000 80 E CA 1.880 58.147 56.400 -0.222 0.000 0.804 80 E CB -0.229 29.335 29.700 -0.227 0.000 0.740 80 E HN 0.522 nan 8.360 nan 0.000 0.454 81 H N 0.235 119.108 119.070 -0.328 0.000 2.423 81 H HA 0.025 4.581 4.556 -0.000 0.000 0.297 81 H C 1.361 176.599 175.328 -0.149 0.000 1.075 81 H CA 1.398 57.267 56.048 -0.298 0.000 1.342 81 H CB -0.219 29.427 29.762 -0.194 0.000 1.395 81 H HN 0.293 nan 8.280 nan 0.000 0.530 82 E N 0.967 120.792 120.200 -0.625 0.000 2.158 82 E HA 0.046 4.395 4.350 -0.001 0.000 0.191 82 E C 2.503 179.003 176.600 -0.166 0.000 0.982 82 E CA 0.681 56.859 56.400 -0.370 0.000 0.823 82 E CB 0.056 29.502 29.700 -0.423 0.000 0.766 82 E HN 0.559 nan 8.360 nan 0.000 0.468 83 A N 1.206 123.947 122.820 -0.131 0.000 1.898 83 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 83 A C 1.767 179.426 177.584 0.125 0.000 1.181 83 A CA 1.289 53.330 52.037 0.006 0.000 0.620 83 A CB -0.807 18.224 19.000 0.052 0.000 0.819 83 A HN 0.302 nan 8.150 nan 0.000 0.442 84 H N -0.784 118.225 119.070 -0.101 0.000 2.387 84 H HA -0.072 4.483 4.556 -0.002 0.000 0.299 84 H C 2.523 177.894 175.328 0.072 0.000 1.090 84 H CA 0.723 56.723 56.048 -0.080 0.000 1.332 84 H CB 0.037 29.560 29.762 -0.398 0.000 1.386 84 H HN 0.576 nan 8.280 nan 0.000 0.516 85 A N 1.173 124.072 122.820 0.131 0.000 1.902 85 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 85 A C 1.880 179.490 177.584 0.044 0.000 1.181 85 A CA 1.846 53.931 52.037 0.080 0.000 0.623 85 A CB -0.213 18.795 19.000 0.013 0.000 0.818 85 A HN 0.310 nan 8.150 nan 0.000 0.443 86 D N -0.005 120.395 120.400 0.000 0.000 2.117 86 D HA -0.097 4.542 4.640 -0.001 0.000 0.197 86 D C 1.853 178.180 176.300 0.044 0.000 0.987 86 D CA 1.108 55.068 54.000 -0.068 0.000 0.829 86 D CB -0.310 40.436 40.800 -0.090 0.000 0.961 86 D HN 0.527 nan 8.370 nan 0.000 0.460 87 I N 1.135 121.792 120.570 0.146 0.000 2.252 87 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 87 I C 1.823 178.128 176.117 0.314 0.000 1.102 87 I CA 0.992 62.435 61.300 0.238 0.000 1.385 87 I CB -0.088 38.079 38.000 0.278 0.000 1.064 87 I HN -0.134 nan 8.210 nan 0.000 0.414 88 D N 0.644 121.209 120.400 0.276 0.000 2.144 88 D HA -0.167 4.472 4.640 -0.001 0.000 0.199 88 D C 2.030 178.451 176.300 0.202 0.000 0.984 88 D CA 1.130 55.267 54.000 0.229 0.000 0.834 88 D CB -0.249 40.679 40.800 0.212 0.000 0.955 88 D HN 0.174 nan 8.370 nan 0.000 0.465 89 L N 0.884 122.212 121.223 0.175 0.000 2.093 89 L HA -0.015 4.325 4.340 -0.001 0.000 0.208 89 L C 2.114 179.225 176.870 0.402 0.000 1.085 89 L CA 1.412 56.378 54.840 0.210 0.000 0.755 89 L CB -0.669 41.398 42.059 0.013 0.000 0.904 89 L HN -0.050 nan 8.230 nan 0.000 0.435 90 A N -0.739 122.327 122.820 0.410 0.000 1.933 90 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 90 A C 2.213 180.153 177.584 0.594 0.000 1.175 90 A CA 1.839 54.277 52.037 0.668 0.000 0.628 90 A CB -0.935 18.388 19.000 0.538 0.000 0.814 90 A HN 0.457 nan 8.150 nan 0.000 0.444 91 L N 0.204 121.633 121.223 0.343 0.000 2.046 91 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 91 L C 2.262 179.129 176.870 -0.004 0.000 1.077 91 L CA 2.667 57.433 54.840 -0.123 0.000 0.747 91 L CB -0.682 41.160 42.059 -0.362 0.000 0.896 91 L HN 0.620 nan 8.230 nan 0.000 0.432 92 E N -1.635 118.651 120.200 0.145 0.000 2.085 92 E HA -0.287 4.062 4.350 -0.001 0.000 0.194 92 E C 2.140 178.841 176.600 0.169 0.000 0.994 92 E CA 1.646 58.120 56.400 0.123 0.000 0.801 92 E CB -0.311 29.499 29.700 0.184 0.000 0.743 92 E HN 0.598 nan 8.360 nan 0.000 0.453 93 Y N 0.161 120.582 120.300 0.202 0.000 2.200 93 Y HA -0.067 4.483 4.550 0.000 0.000 0.290 93 Y C 2.352 178.389 175.900 0.229 0.000 1.137 93 Y CA 1.171 59.377 58.100 0.177 0.000 1.163 93 Y CB -0.628 37.913 38.460 0.135 0.000 0.988 93 Y HN 0.176 nan 8.280 nan 0.000 0.518 94 A N -0.177 122.990 122.820 0.578 0.000 1.933 94 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 94 A C 2.265 179.935 177.584 0.143 0.000 1.175 94 A CA 1.568 53.864 52.037 0.432 0.000 0.628 94 A CB -1.049 18.125 19.000 0.290 0.000 0.814 94 A HN 0.470 nan 8.150 nan 0.000 0.444 95 L N -1.000 120.228 121.223 0.008 0.000 2.027 95 L HA -0.154 4.185 4.340 -0.001 0.000 0.206 95 L C 3.096 179.946 176.870 -0.034 0.000 1.074 95 L CA 1.105 55.898 54.840 -0.078 0.000 0.745 95 L CB -0.481 41.462 42.059 -0.194 0.000 0.898 95 L HN 0.419 nan 8.230 nan 0.000 0.433 96 A N -0.314 122.483 122.820 -0.039 0.000 1.969 96 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 96 A C 2.000 179.560 177.584 -0.041 0.000 1.169 96 A CA 1.212 53.209 52.037 -0.066 0.000 0.635 96 A CB -0.475 18.442 19.000 -0.139 0.000 0.810 96 A HN 0.421 nan 8.150 nan 0.000 0.445 97 L N -1.312 119.916 121.223 0.008 0.000 2.628 97 L HA 0.146 4.485 4.340 -0.001 0.000 0.229 97 L C 0.618 177.525 176.870 0.061 0.000 1.137 97 L CA 0.147 55.005 54.840 0.031 0.000 0.909 97 L CB -0.460 41.637 42.059 0.065 0.000 1.137 97 L HN 0.496 nan 8.230 nan 0.000 0.470 98 N N 0.169 118.905 118.700 0.060 0.000 2.725 98 N HA -0.231 4.508 4.740 -0.001 0.000 0.251 98 N C -0.533 175.034 175.510 0.095 0.000 1.031 98 N CA 0.353 53.442 53.050 0.064 0.000 0.720 98 N CB -1.252 37.263 38.487 0.047 0.000 0.930 98 N HN 0.384 nan 8.380 nan 0.000 0.543 99 C N 0.721 120.107 119.300 0.144 0.000 2.295 99 C HA 0.350 4.809 4.460 -0.001 0.000 0.331 99 C C 1.665 176.738 174.990 0.138 0.000 1.280 99 C CA -0.561 58.555 59.018 0.163 0.000 1.746 99 C CB 0.509 28.441 27.740 0.321 0.000 2.328 99 C HN 0.572 nan 8.230 nan 0.000 0.521 100 E N 1.814 122.082 120.200 0.113 0.000 2.358 100 E HA -0.053 4.297 4.350 -0.001 0.000 0.195 100 E C 0.350 177.032 176.600 0.136 0.000 1.010 100 E CA 0.677 57.151 56.400 0.123 0.000 0.856 100 E CB 0.202 29.972 29.700 0.117 0.000 0.795 100 E HN 0.837 nan 8.360 nan 0.000 0.504 101 Q N -0.610 119.236 119.800 0.078 0.000 2.418 101 Q HA 0.613 4.952 4.340 -0.001 0.000 0.282 101 Q C -1.198 174.731 176.000 -0.118 0.000 1.044 101 Q CA -0.835 54.992 55.803 0.040 0.000 0.813 101 Q CB 2.370 31.122 28.738 0.025 0.000 1.428 101 Q HN -0.172 nan 8.270 nan 0.000 0.402 102 V N 1.117 120.947 119.914 -0.141 0.000 2.709 102 V HA 0.299 4.419 4.120 -0.001 0.000 0.308 102 V C -0.968 175.050 176.094 -0.127 0.000 1.062 102 V CA -0.721 61.398 62.300 -0.302 0.000 0.901 102 V CB 1.841 33.479 31.823 -0.308 0.000 1.003 102 V HN 0.882 nan 8.190 nan 0.000 0.425 103 H N 4.416 123.390 119.070 -0.160 0.000 2.705 103 H HA 0.616 5.169 4.556 -0.003 0.000 0.291 103 H C -0.798 174.548 175.328 0.028 0.000 1.085 103 H CA -0.485 55.553 56.048 -0.018 0.000 1.357 103 H CB 1.405 31.184 29.762 0.028 0.000 1.419 103 H HN 0.450 nan 8.280 nan 0.000 0.462 107 G N -1.738 106.832 108.800 -0.384 0.000 2.339 107 G HA2 0.560 4.519 3.960 -0.001 0.000 0.302 107 G HA3 0.560 4.519 3.960 -0.001 0.000 0.302 107 G C -1.427 173.397 174.900 -0.127 0.000 1.425 107 G CA 0.050 45.115 45.100 -0.058 0.000 0.899 107 G HN 1.286 nan 8.290 nan 0.000 0.619 108 V N 0.089 120.080 119.914 0.129 0.000 2.509 108 V HA 0.506 4.626 4.120 -0.001 0.000 0.284 108 V C 0.504 176.607 176.094 0.015 0.000 1.047 108 V CA -0.587 61.784 62.300 0.118 0.000 0.952 108 V CB 1.561 33.500 31.823 0.194 0.000 0.988 108 V HN 0.687 nan 8.190 nan 0.000 0.469 109 V N 7.485 127.335 119.914 -0.108 0.000 2.348 109 V HA 0.272 4.392 4.120 -0.001 0.000 0.270 109 V C -2.080 173.858 176.094 -0.260 0.000 1.037 109 V CA -1.685 60.389 62.300 -0.377 0.000 0.872 109 V CB 1.080 32.612 31.823 -0.485 0.000 1.002 109 V HN 0.793 nan 8.190 nan 0.000 0.464 110 P HA 0.124 nan 4.420 nan 0.000 0.267 110 P C -0.030 177.147 177.300 -0.206 0.000 1.200 110 P CA 0.093 63.103 63.100 -0.148 0.000 0.772 110 P CB 0.477 32.149 31.700 -0.046 0.000 0.855 111 A N 2.718 125.403 122.820 -0.227 0.000 2.540 111 A HA 0.397 4.716 4.320 -0.001 0.000 0.239 111 A C 1.642 179.151 177.584 -0.125 0.000 1.061 111 A CA 0.836 52.742 52.037 -0.218 0.000 0.758 111 A CB -1.275 17.598 19.000 -0.211 0.000 0.991 111 A HN 0.880 nan 8.150 nan 0.000 0.502 112 G N 0.900 109.639 108.800 -0.102 0.000 2.284 112 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.247 112 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.247 112 G C 0.236 175.107 174.900 -0.049 0.000 1.012 112 G CA 0.442 45.506 45.100 -0.059 0.000 0.618 112 G HN 0.842 nan 8.290 nan 0.000 0.521 113 E N 1.267 121.418 120.200 -0.081 0.000 2.390 113 E HA 0.352 4.701 4.350 -0.001 0.000 0.261 113 E C -0.211 176.340 176.600 -0.081 0.000 1.076 113 E CA -0.227 56.136 56.400 -0.062 0.000 0.905 113 E CB 0.808 30.422 29.700 -0.142 0.000 0.984 113 E HN 0.393 nan 8.360 nan 0.000 0.427 114 D N 0.455 120.867 120.400 0.020 0.000 2.336 114 D HA 0.212 4.852 4.640 -0.001 0.000 0.249 114 D C 0.660 176.985 176.300 0.043 0.000 1.213 114 D CA -0.070 53.952 54.000 0.037 0.000 0.870 114 D CB 0.840 41.691 40.800 0.085 0.000 1.076 114 D HN 0.389 nan 8.370 nan 0.000 0.483 115 A N 3.917 126.716 122.820 -0.034 0.000 1.972 115 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 115 A C 1.924 179.572 177.584 0.106 0.000 1.169 115 A CA 1.441 53.461 52.037 -0.028 0.000 0.635 115 A CB -0.479 18.502 19.000 -0.031 0.000 0.810 115 A HN 0.638 nan 8.150 nan 0.000 0.446 116 E N 0.518 120.778 120.200 0.099 0.000 2.077 116 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 116 E C 2.091 178.776 176.600 0.141 0.000 0.989 116 E CA 1.573 58.037 56.400 0.106 0.000 0.800 116 E CB -0.293 29.452 29.700 0.075 0.000 0.746 116 E HN 0.628 nan 8.360 nan 0.000 0.452 117 R N -1.120 119.487 120.500 0.178 0.000 2.096 117 R HA -0.128 4.211 4.340 -0.001 0.000 0.235 117 R C 2.197 178.599 176.300 0.170 0.000 1.127 117 R CA 1.440 57.636 56.100 0.159 0.000 0.968 117 R CB -0.416 29.979 30.300 0.158 0.000 0.861 117 R HN 0.284 nan 8.270 nan 0.000 0.440 118 Y N 0.445 120.769 120.300 0.040 0.000 2.263 118 Y HA -0.084 4.466 4.550 -0.000 0.000 0.292 118 Y C 2.518 178.472 175.900 0.091 0.000 1.130 118 Y CA 0.934 59.062 58.100 0.047 0.000 1.179 118 Y CB -0.311 38.157 38.460 0.013 0.000 0.998 118 Y HN -0.030 nan 8.280 nan 0.000 0.532 119 R N 0.265 120.916 120.500 0.252 0.000 2.081 119 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 119 R C 2.342 178.759 176.300 0.195 0.000 1.131 119 R CA 1.253 57.484 56.100 0.218 0.000 0.960 119 R CB -0.389 30.001 30.300 0.150 0.000 0.856 119 R HN 0.280 nan 8.270 nan 0.000 0.436 120 A N 0.234 123.134 122.820 0.134 0.000 1.902 120 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 120 A C 2.237 179.871 177.584 0.083 0.000 1.181 120 A CA 1.593 53.682 52.037 0.088 0.000 0.623 120 A CB -0.506 18.531 19.000 0.062 0.000 0.818 120 A HN 0.236 nan 8.150 nan 0.000 0.443 121 V N -1.266 118.700 119.914 0.087 0.000 2.427 121 V HA -0.206 3.913 4.120 -0.001 0.000 0.248 121 V C 2.253 178.429 176.094 0.137 0.000 1.051 121 V CA 1.975 64.315 62.300 0.066 0.000 1.048 121 V CB -0.909 30.911 31.823 -0.005 0.000 0.666 121 V HN 0.625 nan 8.190 nan 0.000 0.456 122 F N 0.645 120.615 119.950 0.033 0.000 2.102 122 F HA -0.150 4.378 4.527 0.002 0.000 0.298 122 F C 2.113 177.938 175.800 0.041 0.000 1.105 122 F CA 1.441 59.472 58.000 0.052 0.000 1.239 122 F CB -0.326 38.723 39.000 0.082 0.000 0.991 122 F HN 0.053 nan 8.300 nan 0.000 0.474 123 I N 0.184 120.731 120.570 -0.040 0.000 2.208 123 I HA -0.320 3.850 4.170 -0.001 0.000 0.245 123 I C 1.941 177.980 176.117 -0.129 0.000 1.097 123 I CA 1.620 62.827 61.300 -0.154 0.000 1.363 123 I CB -0.552 37.425 38.000 -0.039 0.000 1.051 123 I HN 0.104 nan 8.210 nan 0.000 0.413 124 D N 0.513 120.888 120.400 -0.040 0.000 2.178 124 D HA -0.130 4.509 4.640 -0.001 0.000 0.202 124 D C 1.816 178.128 176.300 0.020 0.000 0.974 124 D CA 1.188 55.189 54.000 0.002 0.000 0.841 124 D CB -0.428 40.394 40.800 0.038 0.000 0.953 124 D HN 0.447 nan 8.370 nan 0.000 0.478 125 N N 0.100 118.801 118.700 0.002 0.000 2.270 125 N HA -0.060 4.679 4.740 -0.001 0.000 0.181 125 N C 1.675 177.145 175.510 -0.066 0.000 1.016 125 N CA 0.192 53.266 53.050 0.040 0.000 0.870 125 N CB 0.299 38.838 38.487 0.087 0.000 0.979 125 N HN 0.031 nan 8.380 nan 0.000 0.431 126 I N 1.351 121.761 120.570 -0.266 0.000 2.315 126 I HA -0.158 4.012 4.170 -0.001 0.000 0.248 126 I C 2.076 178.083 176.117 -0.184 0.000 1.117 126 I CA 1.176 62.286 61.300 -0.317 0.000 1.404 126 I CB -0.753 36.931 38.000 -0.526 0.000 1.071 126 I HN 0.143 nan 8.210 nan 0.000 0.419 127 R N -0.478 119.946 120.500 -0.126 0.000 2.096 127 R HA -0.222 4.118 4.340 -0.001 0.000 0.235 127 R C 2.349 178.624 176.300 -0.042 0.000 1.127 127 R CA 1.396 57.451 56.100 -0.075 0.000 0.968 127 R CB -0.504 29.773 30.300 -0.040 0.000 0.861 127 R HN 0.312 nan 8.270 nan 0.000 0.440 128 Y N 1.138 121.355 120.300 -0.138 0.000 2.145 128 Y HA -0.202 4.347 4.550 -0.002 0.000 0.286 128 Y C 2.228 178.049 175.900 -0.131 0.000 1.145 128 Y CA 1.317 59.312 58.100 -0.174 0.000 1.148 128 Y CB -0.420 37.807 38.460 -0.388 0.000 0.981 128 Y HN 0.032 nan 8.280 nan 0.000 0.507 129 A N 0.721 123.436 122.820 -0.175 0.000 1.877 129 A HA -0.131 4.189 4.320 -0.001 0.000 0.216 129 A C 2.455 179.917 177.584 -0.203 0.000 1.186 129 A CA 2.082 53.978 52.037 -0.234 0.000 0.620 129 A CB -1.591 17.251 19.000 -0.264 0.000 0.822 129 A HN 0.637 nan 8.150 nan 0.000 0.443 130 A N 0.037 122.749 122.820 -0.180 0.000 1.908 130 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 130 A C 1.737 179.299 177.584 -0.037 0.000 1.181 130 A CA 1.989 53.963 52.037 -0.105 0.000 0.627 130 A CB -0.603 18.328 19.000 -0.114 0.000 0.818 130 A HN 0.473 nan 8.150 nan 0.000 0.445 131 D N -0.939 119.407 120.400 -0.090 0.000 2.224 131 D HA -0.061 4.578 4.640 -0.001 0.000 0.205 131 D C 2.110 178.363 176.300 -0.080 0.000 0.965 131 D CA 0.594 54.546 54.000 -0.080 0.000 0.852 131 D CB -0.233 40.511 40.800 -0.093 0.000 0.947 131 D HN 0.253 nan 8.370 nan 0.000 0.494 132 R N -0.312 120.117 120.500 -0.119 0.000 2.119 132 R HA 0.026 4.365 4.340 -0.001 0.000 0.222 132 R C 1.943 178.333 176.300 0.150 0.000 1.088 132 R CA 0.385 56.451 56.100 -0.055 0.000 0.984 132 R CB -0.454 29.734 30.300 -0.186 0.000 0.884 132 R HN 0.241 nan 8.270 nan 0.000 0.447 133 F N 0.615 120.545 119.950 -0.034 0.000 2.416 133 F HA 0.129 4.656 4.527 -0.001 0.000 0.296 133 F C 2.405 178.241 175.800 0.061 0.000 1.099 133 F CA 0.436 58.475 58.000 0.066 0.000 1.427 133 F CB -0.703 38.313 39.000 0.028 0.000 1.079 133 F HN -0.011 nan 8.300 nan 0.000 0.536 134 A N 0.884 123.804 122.820 0.167 0.000 1.892 134 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 134 A C -0.068 177.510 177.584 -0.010 0.000 1.188 134 A CA 1.802 53.882 52.037 0.072 0.000 0.631 134 A CB -2.050 16.965 19.000 0.025 0.000 0.822 134 A HN 0.233 nan 8.150 nan 0.000 0.447 135 P HA -0.128 nan 4.420 nan 0.000 0.221 135 P C 0.666 177.749 177.300 -0.361 0.000 1.145 135 P CA 1.135 64.072 63.100 -0.272 0.000 0.795 135 P CB -0.130 31.330 31.700 -0.400 0.000 0.775 136 H N -2.242 116.818 119.070 -0.016 0.000 2.529 136 H HA 0.305 4.860 4.556 -0.001 0.000 0.277 136 H C 1.422 176.759 175.328 0.014 0.000 1.004 136 H CA 0.773 56.807 56.048 -0.024 0.000 1.167 136 H CB -0.151 29.559 29.762 -0.087 0.000 1.445 136 H HN 0.105 nan 8.280 nan 0.000 0.554 137 G N 1.799 110.658 108.800 0.099 0.000 2.179 137 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.257 137 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.257 137 G C 0.167 175.156 174.900 0.149 0.000 1.010 137 G CA 0.347 45.511 45.100 0.105 0.000 0.736 137 G HN 0.340 nan 8.290 nan 0.000 0.513 138 K N -0.366 120.156 120.400 0.204 0.000 2.139 138 K HA 0.721 5.041 4.320 -0.001 0.000 0.243 138 K C 0.763 177.554 176.600 0.318 0.000 0.983 138 K CA -0.833 55.615 56.287 0.270 0.000 0.890 138 K CB 1.129 33.823 32.500 0.322 0.000 1.090 138 K HN 0.490 nan 8.250 nan 0.000 0.445 139 R N 0.253 120.929 120.500 0.293 0.000 2.888 139 R HA 0.552 4.891 4.340 -0.001 0.000 0.266 139 R C -0.808 175.540 176.300 0.080 0.000 1.020 139 R CA -0.958 55.283 56.100 0.235 0.000 0.963 139 R CB 0.776 31.286 30.300 0.350 0.000 1.197 139 R HN 0.289 nan 8.270 nan 0.000 0.481 140 I N 2.239 122.813 120.570 0.006 0.000 2.433 140 I HA 0.349 4.518 4.170 -0.001 0.000 0.292 140 I C -0.723 175.427 176.117 0.055 0.000 1.001 140 I CA -1.082 60.142 61.300 -0.126 0.000 1.119 140 I CB 1.541 39.383 38.000 -0.264 0.000 1.289 140 I HN 0.475 nan 8.210 nan 0.000 0.438 141 L N 6.423 127.700 121.223 0.090 0.000 2.334 141 L HA 0.625 4.964 4.340 -0.001 0.000 0.273 141 L C -0.097 176.931 176.870 0.264 0.000 1.013 141 L CA -0.844 54.108 54.840 0.187 0.000 0.816 141 L CB 1.853 44.010 42.059 0.164 0.000 1.278 141 L HN 0.385 nan 8.230 nan 0.000 0.431 142 V N -0.924 119.154 119.914 0.272 0.000 2.487 142 V HA 0.679 4.798 4.120 -0.001 0.000 0.298 142 V C -0.609 175.680 176.094 0.326 0.000 1.028 142 V CA -0.592 61.961 62.300 0.422 0.000 0.860 142 V CB 1.556 33.620 31.823 0.402 0.000 0.991 142 V HN 0.848 nan 8.190 nan 0.000 0.427 143 E N 3.899 124.257 120.200 0.263 0.000 2.155 143 E HA 0.717 5.067 4.350 -0.001 0.000 0.264 143 E C -0.049 176.635 176.600 0.141 0.000 0.886 143 E CA -0.748 55.698 56.400 0.076 0.000 0.752 143 E CB 1.810 31.273 29.700 -0.395 0.000 1.133 143 E HN 1.173 nan 8.360 nan 0.000 0.414 144 A N 5.172 128.114 122.820 0.203 0.000 2.425 144 A HA 0.416 4.735 4.320 -0.001 0.000 0.249 144 A C -0.532 176.884 177.584 -0.280 0.000 1.084 144 A CA -0.152 51.897 52.037 0.019 0.000 0.781 144 A CB 0.261 19.398 19.000 0.228 0.000 1.019 144 A HN 0.690 nan 8.150 nan 0.000 0.490 145 L N 2.439 123.395 121.223 -0.446 0.000 2.362 145 L HA 0.380 4.720 4.340 -0.001 0.000 0.275 145 L C 0.589 177.225 176.870 -0.391 0.000 0.998 145 L CA -0.656 53.718 54.840 -0.778 0.000 0.820 145 L CB 2.105 43.657 42.059 -0.845 0.000 1.270 145 L HN 0.865 nan 8.230 nan 0.000 0.415 146 S N 2.123 117.689 115.700 -0.222 0.000 2.579 146 S HA 0.207 4.676 4.470 -0.001 0.000 0.275 146 S C -1.577 172.999 174.600 -0.040 0.000 1.345 146 S CA -0.951 57.255 58.200 0.011 0.000 1.031 146 S CB 0.688 63.979 63.200 0.152 0.000 0.892 146 S HN 0.545 nan 8.310 nan 0.000 0.529 147 P HA -0.024 nan 4.420 nan 0.000 0.220 147 P C 1.509 178.763 177.300 -0.076 0.000 1.148 147 P CA 1.483 64.532 63.100 -0.086 0.000 0.803 147 P CB -0.525 31.117 31.700 -0.097 0.000 0.782 148 G N 0.001 108.783 108.800 -0.030 0.000 2.443 148 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.219 148 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.219 148 G C 1.569 176.470 174.900 0.002 0.000 1.131 148 G CA 0.413 45.508 45.100 -0.010 0.000 0.775 148 G HN 0.219 nan 8.290 nan 0.000 0.547 149 V N -0.738 119.191 119.914 0.026 0.000 2.575 149 V HA 0.246 4.365 4.120 -0.001 0.000 0.242 149 V C 0.756 176.751 176.094 -0.165 0.000 1.045 149 V CA 1.131 63.427 62.300 -0.006 0.000 1.065 149 V CB 0.306 32.226 31.823 0.162 0.000 0.717 149 V HN 0.208 nan 8.190 nan 0.000 0.467 150 K N 0.843 121.129 120.400 -0.191 0.000 2.756 150 K HA 0.410 4.729 4.320 -0.001 0.000 0.218 150 K C -3.095 173.421 176.600 -0.141 0.000 1.057 150 K CA -2.364 53.770 56.287 -0.256 0.000 1.056 150 K CB 1.319 33.565 32.500 -0.425 0.000 1.235 150 K HN 0.060 nan 8.250 nan 0.000 0.547 151 P HA 0.040 nan 4.420 nan 0.000 0.266 151 P C -0.652 176.583 177.300 -0.108 0.000 1.195 151 P CA 0.465 63.434 63.100 -0.217 0.000 0.768 151 P CB 0.346 31.919 31.700 -0.211 0.000 0.838 152 H N -1.711 117.366 119.070 0.011 0.000 2.958 152 H HA -0.238 4.320 4.556 0.003 0.000 0.274 152 H C 0.158 175.508 175.328 0.036 0.000 1.184 152 H CA 0.435 56.486 56.048 0.005 0.000 1.143 152 H CB -2.269 27.482 29.762 -0.019 0.000 1.297 152 H HN 0.483 nan 8.280 nan 0.000 0.356 153 Y N 0.843 121.123 120.300 -0.033 0.000 2.426 153 Y HA 0.087 4.640 4.550 0.006 0.000 0.344 153 Y C 1.695 177.545 175.900 -0.082 0.000 1.256 153 Y CA 0.309 58.368 58.100 -0.067 0.000 1.451 153 Y CB 0.329 38.703 38.460 -0.144 0.000 1.342 153 Y HN 0.086 nan 8.280 nan 0.000 0.600 154 L N 3.914 124.790 121.223 -0.578 0.000 2.021 154 L HA -0.111 4.229 4.340 -0.001 0.000 0.215 154 L C -0.262 176.629 176.870 0.034 0.000 1.074 154 L CA 1.953 56.624 54.840 -0.282 0.000 0.760 154 L CB -0.807 41.049 42.059 -0.339 0.000 0.889 154 L HN 0.553 nan 8.230 nan 0.000 0.433 155 F N -3.840 116.063 119.950 -0.079 0.000 2.619 155 F HA 0.542 5.072 4.527 0.006 0.000 0.308 155 F C 0.554 176.440 175.800 0.144 0.000 1.097 155 F CA -0.388 57.639 58.000 0.044 0.000 0.953 155 F CB 0.528 39.546 39.000 0.031 0.000 1.287 155 F HN -0.156 nan 8.300 nan 0.000 0.446 156 S N -0.404 115.397 115.700 0.170 0.000 2.589 156 S HA 0.255 4.725 4.470 -0.001 0.000 0.235 156 S C 0.336 175.002 174.600 0.110 0.000 1.051 156 S CA 0.322 58.562 58.200 0.068 0.000 0.978 156 S CB -0.031 63.189 63.200 0.034 0.000 0.929 156 S HN 0.789 nan 8.310 nan 0.000 0.523 157 S N 0.989 116.798 115.700 0.181 0.000 2.541 157 S HA 0.346 4.815 4.470 -0.001 0.000 0.283 157 S C 0.953 175.619 174.600 0.110 0.000 1.196 157 S CA -0.541 57.746 58.200 0.145 0.000 1.062 157 S CB 1.085 64.399 63.200 0.190 0.000 1.009 157 S HN 0.229 nan 8.310 nan 0.000 0.502 158 Q N 2.832 122.591 119.800 -0.068 0.000 2.181 158 Q HA -0.119 4.220 4.340 -0.001 0.000 0.205 158 Q C 1.136 176.934 176.000 -0.337 0.000 0.980 158 Q CA 1.830 57.495 55.803 -0.230 0.000 0.862 158 Q CB -0.501 27.963 28.738 -0.457 0.000 0.905 158 Q HN 0.903 nan 8.270 nan 0.000 0.429 159 Y N 0.988 121.272 120.300 -0.026 0.000 2.293 159 Y HA -0.120 4.429 4.550 -0.001 0.000 0.291 159 Y C 2.399 178.298 175.900 -0.002 0.000 1.137 159 Y CA 0.906 58.979 58.100 -0.044 0.000 1.202 159 Y CB -0.175 38.281 38.460 -0.007 0.000 0.990 159 Y HN 0.200 nan 8.280 nan 0.000 0.537 160 Q N -0.493 119.392 119.800 0.142 0.000 2.123 160 Q HA -0.101 4.238 4.340 -0.001 0.000 0.199 160 Q C 2.572 178.517 176.000 -0.091 0.000 0.966 160 Q CA 1.110 56.958 55.803 0.075 0.000 0.845 160 Q CB -0.274 28.565 28.738 0.169 0.000 0.907 160 Q HN 0.500 nan 8.270 nan 0.000 0.439 161 A N 0.866 123.660 122.820 -0.045 0.000 1.902 161 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 161 A C 2.055 179.596 177.584 -0.073 0.000 1.181 161 A CA 1.079 53.037 52.037 -0.131 0.000 0.623 161 A CB -0.657 18.438 19.000 0.158 0.000 0.818 161 A HN 0.274 nan 8.150 nan 0.000 0.443 162 L N -0.774 120.425 121.223 -0.039 0.000 2.046 162 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 162 L C 3.082 179.973 176.870 0.035 0.000 1.077 162 L CA 1.101 55.943 54.840 0.003 0.000 0.747 162 L CB -0.473 41.557 42.059 -0.048 0.000 0.896 162 L HN 0.432 nan 8.230 nan 0.000 0.432 163 A N 0.051 122.891 122.820 0.033 0.000 1.898 163 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 163 A C 2.233 179.812 177.584 -0.009 0.000 1.181 163 A CA 1.391 53.450 52.037 0.037 0.000 0.620 163 A CB -0.623 18.406 19.000 0.050 0.000 0.819 163 A HN 0.341 nan 8.150 nan 0.000 0.442 164 I N -0.445 120.086 120.570 -0.064 0.000 2.179 164 I HA -0.222 3.947 4.170 -0.001 0.000 0.242 164 I C 2.339 178.416 176.117 -0.067 0.000 1.088 164 I CA 1.195 62.445 61.300 -0.083 0.000 1.357 164 I CB -0.266 37.630 38.000 -0.173 0.000 1.051 164 I HN 0.157 nan 8.210 nan 0.000 0.409 165 V N 0.716 120.596 119.914 -0.057 0.000 2.407 165 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 165 V C 2.491 178.553 176.094 -0.054 0.000 1.055 165 V CA 2.124 64.388 62.300 -0.060 0.000 1.049 165 V CB -0.637 31.168 31.823 -0.030 0.000 0.662 165 V HN 0.446 nan 8.190 nan 0.000 0.455 166 E N 0.829 121.020 120.200 -0.015 0.000 2.077 166 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 166 E C 2.067 178.658 176.600 -0.017 0.000 0.989 166 E CA 1.842 58.241 56.400 -0.002 0.000 0.800 166 E CB -0.234 29.488 29.700 0.036 0.000 0.746 166 E HN 0.685 nan 8.360 nan 0.000 0.452 167 E N -0.665 119.524 120.200 -0.019 0.000 2.216 167 E HA -0.072 4.278 4.350 -0.001 0.000 0.192 167 E C 2.068 178.644 176.600 -0.040 0.000 0.988 167 E CA 0.810 57.198 56.400 -0.021 0.000 0.834 167 E CB 0.157 29.850 29.700 -0.012 0.000 0.772 167 E HN 0.122 nan 8.360 nan 0.000 0.479 168 V N 1.073 120.948 119.914 -0.065 0.000 2.407 168 V HA -0.200 3.920 4.120 -0.001 0.000 0.248 168 V C 0.972 177.020 176.094 -0.077 0.000 1.055 168 V CA 1.019 63.267 62.300 -0.088 0.000 1.049 168 V CB -0.760 30.985 31.823 -0.130 0.000 0.662 168 V HN 0.439 nan 8.190 nan 0.000 0.455 169 A N 0.493 123.270 122.820 -0.073 0.000 2.416 169 A HA -0.202 4.118 4.320 -0.001 0.000 0.293 169 A C 0.235 177.771 177.584 -0.080 0.000 1.452 169 A CA 0.734 52.731 52.037 -0.066 0.000 0.738 169 A CB -1.086 17.889 19.000 -0.041 0.000 1.123 169 A HN 0.424 nan 8.150 nan 0.000 0.389 170 R N -0.054 120.377 120.500 -0.116 0.000 2.673 170 R HA 0.364 4.704 4.340 -0.001 0.000 0.281 170 R C -0.170 176.023 176.300 -0.178 0.000 0.991 170 R CA -0.739 55.287 56.100 -0.124 0.000 0.896 170 R CB 1.235 31.458 30.300 -0.129 0.000 1.201 170 R HN 0.393 nan 8.270 nan 0.000 0.457 171 D N 0.771 121.094 120.400 -0.129 0.000 2.312 171 D HA -0.100 4.539 4.640 -0.001 0.000 0.211 171 D C 0.841 177.027 176.300 -0.189 0.000 0.964 171 D CA 1.004 54.925 54.000 -0.132 0.000 0.877 171 D CB 0.352 41.132 40.800 -0.034 0.000 0.924 171 D HN 0.468 nan 8.370 nan 0.000 0.515 172 N N 0.226 118.825 118.700 -0.168 0.000 2.275 172 N HA 0.013 4.752 4.740 -0.001 0.000 0.236 172 N C -0.602 174.802 175.510 -0.176 0.000 1.154 172 N CA -0.133 52.883 53.050 -0.056 0.000 0.866 172 N CB 0.567 39.107 38.487 0.088 0.000 1.093 172 N HN -0.167 nan 8.380 nan 0.000 0.515 173 V N 1.248 120.845 119.914 -0.529 0.000 2.495 173 V HA 0.605 4.725 4.120 -0.001 0.000 0.298 173 V C -0.914 174.762 176.094 -0.698 0.000 1.031 173 V CA -0.528 61.545 62.300 -0.379 0.000 0.871 173 V CB 0.895 32.571 31.823 -0.244 0.000 0.988 173 V HN 0.050 nan 8.190 nan 0.000 0.432 174 F N 3.366 123.346 119.950 0.049 0.000 2.692 174 F HA 0.673 5.199 4.527 -0.002 0.000 0.320 174 F C 0.079 175.948 175.800 0.114 0.000 1.123 174 F CA -1.045 57.006 58.000 0.086 0.000 0.961 174 F CB 1.596 40.660 39.000 0.105 0.000 1.383 174 F HN 0.483 nan 8.300 nan 0.000 0.483 175 I N -0.244 120.541 120.570 0.357 0.000 2.797 175 I HA 0.544 4.713 4.170 -0.001 0.000 0.310 175 I C -0.725 175.564 176.117 0.287 0.000 0.990 175 I CA -0.720 60.741 61.300 0.268 0.000 1.228 175 I CB 1.550 39.669 38.000 0.198 0.000 1.406 175 I HN 0.666 nan 8.210 nan 0.000 0.534 176 Q N 3.914 123.841 119.800 0.211 0.000 2.400 176 Q HA 0.345 4.684 4.340 -0.001 0.000 0.255 176 Q C -1.344 174.737 176.000 0.136 0.000 1.008 176 Q CA -0.896 55.022 55.803 0.191 0.000 0.841 176 Q CB 1.514 30.306 28.738 0.090 0.000 1.220 176 Q HN 0.749 nan 8.270 nan 0.000 0.474 177 L N 5.183 126.464 121.223 0.096 0.000 2.356 177 L HA 0.260 4.599 4.340 -0.001 0.000 0.282 177 L C -0.902 175.973 176.870 0.007 0.000 1.132 177 L CA 0.284 55.115 54.840 -0.016 0.000 0.923 177 L CB 0.552 42.469 42.059 -0.236 0.000 1.278 177 L HN 0.543 nan 8.230 nan 0.000 0.436 178 D N 2.286 122.740 120.400 0.090 0.000 2.380 178 D HA 0.055 4.695 4.640 -0.001 0.000 0.230 178 D C 1.273 177.640 176.300 0.111 0.000 1.154 178 D CA 0.270 54.347 54.000 0.128 0.000 0.859 178 D CB 1.468 42.427 40.800 0.265 0.000 1.045 178 D HN 0.693 nan 8.370 nan 0.000 0.495 179 T N 1.408 116.032 114.554 0.117 0.000 2.977 179 T HA -0.170 4.179 4.350 -0.001 0.000 0.271 179 T C 1.766 176.532 174.700 0.110 0.000 1.105 179 T CA 0.380 62.556 62.100 0.128 0.000 1.116 179 T CB -0.384 68.631 68.868 0.246 0.000 0.878 179 T HN 0.366 nan 8.240 nan 0.000 0.509 180 F N 2.297 122.210 119.950 -0.063 0.000 2.084 180 F HA -0.038 4.473 4.527 -0.026 0.000 0.296 180 F C 2.548 178.240 175.800 -0.181 0.000 1.111 180 F CA 1.375 59.281 58.000 -0.158 0.000 1.224 180 F CB -0.363 38.449 39.000 -0.314 0.000 0.991 180 F HN 0.186 nan 8.300 nan 0.000 0.471 181 H N -0.064 119.042 119.070 0.060 0.000 2.357 181 H HA 0.016 4.567 4.556 -0.008 0.000 0.301 181 H C 2.398 177.669 175.328 -0.094 0.000 1.082 181 H CA 1.253 57.270 56.048 -0.051 0.000 1.342 181 H CB -1.093 28.691 29.762 0.036 0.000 1.389 181 H HN 0.390 nan 8.280 nan 0.000 0.511 182 A N 1.058 123.905 122.820 0.046 0.000 1.908 182 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 182 A C 2.423 179.975 177.584 -0.054 0.000 1.181 182 A CA 2.068 54.098 52.037 -0.012 0.000 0.627 182 A CB -0.438 18.543 19.000 -0.032 0.000 0.818 182 A HN 0.323 nan 8.150 nan 0.000 0.445 183 Q N -0.256 119.484 119.800 -0.101 0.000 2.230 183 Q HA -0.068 4.271 4.340 -0.001 0.000 0.202 183 Q C 1.825 177.724 176.000 -0.168 0.000 0.963 183 Q CA 1.533 57.258 55.803 -0.131 0.000 0.866 183 Q CB -0.110 28.537 28.738 -0.152 0.000 0.931 183 Q HN 0.493 nan 8.270 nan 0.000 0.452 184 K N -0.872 119.381 120.400 -0.244 0.000 2.155 184 K HA 0.017 4.337 4.320 -0.001 0.000 0.203 184 K C 1.720 178.253 176.600 -0.113 0.000 1.052 184 K CA 1.099 57.244 56.287 -0.237 0.000 0.948 184 K CB 0.202 32.499 32.500 -0.339 0.000 0.728 184 K HN 0.162 nan 8.250 nan 0.000 0.448 185 V N 0.638 120.515 119.914 -0.061 0.000 2.908 185 V HA -0.036 4.083 4.120 -0.001 0.000 0.240 185 V C 1.341 177.451 176.094 0.027 0.000 1.117 185 V CA 1.103 63.399 62.300 -0.008 0.000 1.133 185 V CB 0.173 32.010 31.823 0.023 0.000 0.857 185 V HN 0.113 nan 8.190 nan 0.000 0.478 186 D N -0.324 120.099 120.400 0.038 0.000 2.525 186 D HA 0.312 4.952 4.640 -0.001 0.000 0.248 186 D C 1.290 177.638 176.300 0.080 0.000 1.000 186 D CA 1.393 55.455 54.000 0.104 0.000 0.923 186 D CB 0.888 41.779 40.800 0.151 0.000 1.101 186 D HN 0.415 nan 8.370 nan 0.000 0.493 187 G N 1.844 110.659 108.800 0.026 0.000 2.642 187 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.231 187 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.231 187 G C 0.044 174.974 174.900 0.048 0.000 1.338 187 G CA -0.026 45.078 45.100 0.006 0.000 0.883 187 G HN 0.305 nan 8.290 nan 0.000 0.570 188 N N -0.681 118.040 118.700 0.036 0.000 2.669 188 N HA -0.163 4.577 4.740 -0.001 0.000 0.266 188 N C 1.462 177.033 175.510 0.103 0.000 1.024 188 N CA 1.295 54.392 53.050 0.078 0.000 0.766 188 N CB -1.002 37.569 38.487 0.138 0.000 0.898 188 N HN 0.863 nan 8.380 nan 0.000 0.548 189 L N -0.584 120.657 121.223 0.029 0.000 2.141 189 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 189 L C 2.139 179.026 176.870 0.028 0.000 1.094 189 L CA 1.564 56.405 54.840 0.002 0.000 0.763 189 L CB -0.508 41.523 42.059 -0.048 0.000 0.908 189 L HN 0.292 nan 8.230 nan 0.000 0.437 190 T N -1.858 112.753 114.554 0.094 0.000 2.746 190 T HA -0.244 4.105 4.350 -0.001 0.000 0.267 190 T C 1.852 176.649 174.700 0.163 0.000 1.039 190 T CA 1.657 63.842 62.100 0.141 0.000 1.142 190 T CB -0.293 68.709 68.868 0.224 0.000 0.866 190 T HN 0.397 nan 8.240 nan 0.000 0.444 191 H N 1.044 120.180 119.070 0.109 0.000 2.353 191 H HA 0.068 4.623 4.556 -0.002 0.000 0.300 191 H C 1.998 177.486 175.328 0.267 0.000 1.090 191 H CA 1.357 57.510 56.048 0.176 0.000 1.327 191 H CB -0.607 29.276 29.762 0.202 0.000 1.383 191 H HN 0.268 nan 8.280 nan 0.000 0.508 192 L N -0.515 120.765 121.223 0.094 0.000 2.027 192 L HA -0.133 4.206 4.340 -0.001 0.000 0.206 192 L C 2.575 179.494 176.870 0.082 0.000 1.074 192 L CA 1.378 56.224 54.840 0.010 0.000 0.745 192 L CB -0.339 41.638 42.059 -0.137 0.000 0.898 192 L HN 0.298 nan 8.230 nan 0.000 0.433 193 I N -0.763 119.794 120.570 -0.023 0.000 2.252 193 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 193 I C 2.823 179.041 176.117 0.169 0.000 1.102 193 I CA 1.215 62.493 61.300 -0.036 0.000 1.385 193 I CB -0.239 37.547 38.000 -0.357 0.000 1.064 193 I HN 0.238 nan 8.210 nan 0.000 0.414 194 R N 0.815 121.372 120.500 0.095 0.000 2.064 194 R HA -0.095 4.245 4.340 -0.001 0.000 0.221 194 R C 1.608 177.964 176.300 0.093 0.000 1.136 194 R CA 1.380 57.535 56.100 0.093 0.000 0.980 194 R CB 0.005 30.348 30.300 0.071 0.000 0.876 194 R HN 0.207 nan 8.270 nan 0.000 0.437 195 D N -0.490 119.947 120.400 0.062 0.000 2.347 195 D HA -0.101 4.539 4.640 -0.001 0.000 0.215 195 D C 0.335 176.492 176.300 -0.238 0.000 0.976 195 D CA 0.957 54.910 54.000 -0.079 0.000 0.884 195 D CB 0.248 40.989 40.800 -0.098 0.000 0.915 195 D HN 0.357 nan 8.370 nan 0.000 0.526 196 Y N 0.385 120.712 120.300 0.045 0.000 2.660 196 Y HA 0.389 4.940 4.550 0.001 0.000 0.254 196 Y C 0.721 176.716 175.900 0.157 0.000 1.176 196 Y CA -0.683 57.482 58.100 0.109 0.000 1.195 196 Y CB 0.272 38.802 38.460 0.117 0.000 1.190 196 Y HN -0.203 nan 8.280 nan 0.000 0.535 197 A N 0.325 123.268 122.820 0.205 0.000 2.546 197 A HA 0.394 4.713 4.320 -0.001 0.000 0.243 197 A C 1.587 179.108 177.584 -0.105 0.000 1.063 197 A CA 1.272 53.302 52.037 -0.012 0.000 0.757 197 A CB -0.631 18.404 19.000 0.060 0.000 0.991 197 A HN 0.990 nan 8.150 nan 0.000 0.503 198 G N 1.868 110.496 108.800 -0.287 0.000 2.254 198 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.225 198 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.225 198 G C 0.946 175.882 174.900 0.060 0.000 1.003 198 G CA 0.487 45.531 45.100 -0.094 0.000 0.622 198 G HN 0.649 nan 8.290 nan 0.000 0.507 199 K N -0.049 120.395 120.400 0.073 0.000 2.356 199 K HA 0.234 4.553 4.320 -0.001 0.000 0.195 199 K C 0.591 177.418 176.600 0.378 0.000 1.037 199 K CA 0.592 57.057 56.287 0.297 0.000 1.014 199 K CB 0.211 32.917 32.500 0.344 0.000 0.815 199 K HN 0.735 nan 8.250 nan 0.000 0.507 200 Y N -2.250 118.206 120.300 0.259 0.000 2.352 200 Y HA 0.653 5.204 4.550 0.001 0.000 0.339 200 Y C 0.700 176.676 175.900 0.127 0.000 0.992 200 Y CA -1.118 57.101 58.100 0.198 0.000 1.100 200 Y CB 1.443 39.971 38.460 0.113 0.000 1.192 200 Y HN -0.153 nan 8.280 nan 0.000 0.458 201 A N 1.834 124.770 122.820 0.192 0.000 2.288 201 A HA 0.208 4.528 4.320 -0.001 0.000 0.216 201 A C -0.313 177.482 177.584 0.351 0.000 1.199 201 A CA 0.486 52.528 52.037 0.008 0.000 0.891 201 A CB -0.325 18.468 19.000 -0.345 0.000 0.923 201 A HN 0.874 nan 8.150 nan 0.000 0.500 202 H N -2.041 117.209 119.070 0.299 0.000 2.961 202 H HA 0.673 5.227 4.556 -0.003 0.000 0.371 202 H C -1.681 173.763 175.328 0.193 0.000 1.190 202 H CA -0.572 55.652 56.048 0.294 0.000 1.138 202 H CB 1.972 31.851 29.762 0.194 0.000 1.816 202 H HN -0.051 nan 8.280 nan 0.000 0.551 203 V N 3.535 123.196 119.914 -0.420 0.000 2.876 203 V HA 0.459 4.578 4.120 -0.001 0.000 0.312 203 V C -0.788 175.088 176.094 -0.363 0.000 1.085 203 V CA -0.707 61.375 62.300 -0.362 0.000 0.945 203 V CB 2.069 33.550 31.823 -0.570 0.000 1.017 203 V HN 0.772 nan 8.190 nan 0.000 0.428 204 Q N 3.140 122.875 119.800 -0.109 0.000 2.421 204 Q HA 0.785 5.124 4.340 -0.001 0.000 0.280 204 Q C -1.267 174.766 176.000 0.056 0.000 1.085 204 Q CA -0.685 55.115 55.803 -0.004 0.000 0.807 204 Q CB 3.329 32.104 28.738 0.062 0.000 1.405 204 Q HN 0.820 nan 8.270 nan 0.000 0.419 205 I N -2.146 118.447 120.570 0.039 0.000 2.969 205 I HA 1.028 5.197 4.170 -0.001 0.000 0.307 205 I C -1.435 174.618 176.117 -0.107 0.000 1.149 205 I CA -1.019 60.256 61.300 -0.043 0.000 1.008 205 I CB 2.420 40.248 38.000 -0.287 0.000 1.232 205 I HN 0.664 nan 8.210 nan 0.000 0.435 206 A N 1.967 124.715 122.820 -0.120 0.000 2.599 206 A HA 0.714 5.034 4.320 -0.001 0.000 0.294 206 A C -0.476 177.134 177.584 0.043 0.000 1.055 206 A CA -0.200 51.764 52.037 -0.122 0.000 0.683 206 A CB 0.782 19.671 19.000 -0.184 0.000 1.278 206 A HN 1.295 nan 8.150 nan 0.000 0.412 207 G N 0.625 109.393 108.800 -0.054 0.000 2.441 207 G HA2 0.500 4.460 3.960 -0.001 0.000 0.243 207 G HA3 0.500 4.460 3.960 -0.001 0.000 0.243 207 G C -0.244 174.786 174.900 0.215 0.000 1.281 207 G CA -0.198 44.967 45.100 0.109 0.000 0.854 207 G HN 0.553 nan 8.290 nan 0.000 0.560 208 L N 3.824 125.172 121.223 0.209 0.000 2.322 208 L HA 0.383 4.722 4.340 -0.001 0.000 0.279 208 L C -1.206 175.712 176.870 0.080 0.000 1.036 208 L CA -1.807 53.122 54.840 0.147 0.000 0.807 208 L CB 2.086 44.156 42.059 0.018 0.000 1.226 208 L HN 0.436 nan 8.230 nan 0.000 0.433 209 P HA 0.080 nan 4.420 nan 0.000 0.264 209 P C 0.106 177.503 177.300 0.161 0.000 1.259 209 P CA 0.194 63.335 63.100 0.068 0.000 0.841 209 P CB 0.843 32.544 31.700 0.002 0.000 1.232 210 D N 0.434 120.879 120.400 0.075 0.000 2.339 210 D HA 0.051 4.691 4.640 -0.001 0.000 0.217 210 D C 0.686 176.722 176.300 -0.439 0.000 1.050 210 D CA -0.078 53.857 54.000 -0.109 0.000 0.856 210 D CB -0.145 40.596 40.800 -0.098 0.000 0.922 210 D HN 0.069 nan 8.370 nan 0.000 0.518 211 R N 0.591 120.954 120.500 -0.229 0.000 3.531 211 R HA -0.169 4.170 4.340 -0.001 0.000 0.280 211 R C -0.210 175.836 176.300 -0.422 0.000 1.130 211 R CA 0.439 56.215 56.100 -0.539 0.000 0.757 211 R CB -1.381 28.321 30.300 -0.997 0.000 1.218 211 R HN 0.287 nan 8.270 nan 0.000 0.454 212 H N -0.026 118.994 119.070 -0.084 0.000 3.330 212 H HA 0.250 4.806 4.556 -0.001 0.000 0.229 212 H C 0.217 175.284 175.328 -0.435 0.000 1.635 212 H CA -0.634 55.360 56.048 -0.090 0.000 1.676 212 H CB -0.122 29.605 29.762 -0.057 0.000 1.440 212 H HN 0.108 nan 8.280 nan 0.000 0.967 213 E N 1.531 121.460 120.200 -0.450 0.000 2.534 213 E HA -0.017 4.332 4.350 -0.001 0.000 0.264 213 E C -1.854 174.309 176.600 -0.729 0.000 0.981 213 E CA -0.631 55.171 56.400 -0.997 0.000 0.948 213 E CB 0.097 29.516 29.700 -0.469 0.000 0.934 213 E HN 0.301 nan 8.360 nan 0.000 0.459 214 P HA 0.029 nan 4.420 nan 0.000 0.255 214 P C -0.711 176.618 177.300 0.048 0.000 1.357 214 P CA 0.281 63.098 63.100 -0.472 0.000 0.839 214 P CB 0.090 31.332 31.700 -0.763 0.000 1.356 215 D N -1.620 118.747 120.400 -0.054 0.000 2.525 215 D HA 0.202 4.842 4.640 -0.001 0.000 0.229 215 D C -0.170 176.230 176.300 0.167 0.000 1.202 215 D CA -0.201 53.916 54.000 0.195 0.000 0.828 215 D CB -0.061 40.778 40.800 0.065 0.000 1.008 215 D HN 0.005 nan 8.370 nan 0.000 0.493 216 D N -1.596 118.884 120.400 0.132 0.000 2.710 216 D HA 0.533 5.172 4.640 -0.001 0.000 0.276 216 D C -0.231 176.124 176.300 0.091 0.000 1.267 216 D CA 0.659 54.718 54.000 0.098 0.000 0.772 216 D CB 1.305 42.141 40.800 0.061 0.000 1.299 216 D HN 0.229 nan 8.370 nan 0.000 0.421 217 G N 0.468 109.304 108.800 0.061 0.000 2.434 217 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.671 217 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.671 217 G C 0.508 175.411 174.900 0.004 0.000 1.280 217 G CA 0.299 45.426 45.100 0.045 0.000 0.975 217 G HN 0.649 nan 8.290 nan 0.000 0.510 218 E N -0.986 119.200 120.200 -0.023 0.000 2.347 218 E HA 0.032 4.382 4.350 -0.001 0.000 0.196 218 E C 0.822 177.349 176.600 -0.122 0.000 1.008 218 E CA 0.584 56.945 56.400 -0.066 0.000 0.852 218 E CB 0.170 29.827 29.700 -0.072 0.000 0.783 218 E HN 0.361 nan 8.360 nan 0.000 0.505 219 I N 2.931 123.404 120.570 -0.162 0.000 2.331 219 I HA 0.113 4.282 4.170 -0.001 0.000 0.292 219 I C -0.165 175.745 176.117 -0.345 0.000 0.998 219 I CA -0.876 60.223 61.300 -0.335 0.000 1.267 219 I CB 0.976 38.626 38.000 -0.583 0.000 1.386 219 I HN 0.022 nan 8.210 nan 0.000 0.476 220 N N 5.955 124.477 118.700 -0.297 0.000 2.602 220 N HA 0.065 4.804 4.740 -0.001 0.000 0.238 220 N C 0.530 175.881 175.510 -0.266 0.000 1.084 220 N CA 0.030 52.978 53.050 -0.171 0.000 0.952 220 N CB 0.140 38.565 38.487 -0.102 0.000 1.244 220 N HN 0.289 nan 8.380 nan 0.000 0.512 221 Y N 3.212 123.375 120.300 -0.228 0.000 2.224 221 Y HA -0.019 4.528 4.550 -0.005 0.000 0.289 221 Y C -0.654 174.560 175.900 -1.144 0.000 1.146 221 Y CA 1.077 58.783 58.100 -0.657 0.000 1.182 221 Y CB -1.078 37.001 38.460 -0.635 0.000 0.983 221 Y HN 0.522 nan 8.280 nan 0.000 0.524 222 P HA -0.225 nan 4.420 nan 0.000 0.216 222 P C 1.191 178.367 177.300 -0.207 0.000 1.150 222 P CA 1.910 64.759 63.100 -0.418 0.000 0.843 222 P CB -0.255 31.386 31.700 -0.099 0.000 0.787 223 W N -0.172 120.964 121.300 -0.273 0.000 2.388 223 W HA -0.078 4.580 4.660 -0.003 0.000 0.294 223 W C 1.878 178.266 176.519 -0.218 0.000 1.212 223 W CA 1.125 58.358 57.345 -0.187 0.000 1.271 223 W CB -0.690 28.669 29.460 -0.169 0.000 1.126 223 W HN -0.211 nan 8.180 nan 0.000 0.535 224 L N -0.348 120.775 121.223 -0.167 0.000 2.083 224 L HA -0.235 4.104 4.340 -0.001 0.000 0.209 224 L C 2.348 179.086 176.870 -0.220 0.000 1.083 224 L CA 1.121 55.789 54.840 -0.286 0.000 0.752 224 L CB -0.990 40.958 42.059 -0.184 0.000 0.899 224 L HN -0.038 nan 8.230 nan 0.000 0.433 225 F N 0.436 120.387 119.950 0.002 0.000 2.171 225 F HA -0.173 4.353 4.527 -0.003 0.000 0.300 225 F C 2.658 178.422 175.800 -0.060 0.000 1.090 225 F CA 0.978 59.037 58.000 0.098 0.000 1.293 225 F CB -0.947 38.051 39.000 -0.003 0.000 1.013 225 F HN 0.009 nan 8.300 nan 0.000 0.486 226 R N -0.042 120.405 120.500 -0.088 0.000 2.096 226 R HA -0.122 4.218 4.340 -0.001 0.000 0.235 226 R C 2.306 178.425 176.300 -0.303 0.000 1.127 226 R CA 1.005 56.974 56.100 -0.218 0.000 0.968 226 R CB -0.715 29.353 30.300 -0.386 0.000 0.861 226 R HN 0.307 nan 8.270 nan 0.000 0.440 227 L N -0.179 120.726 121.223 -0.530 0.000 2.017 227 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 227 L C 1.990 178.699 176.870 -0.267 0.000 1.073 227 L CA 1.343 55.869 54.840 -0.522 0.000 0.745 227 L CB -0.199 41.412 42.059 -0.746 0.000 0.894 227 L HN 0.117 nan 8.230 nan 0.000 0.432 228 F N 0.346 120.269 119.950 -0.045 0.000 2.161 228 F HA -0.274 4.251 4.527 -0.003 0.000 0.300 228 F C 2.293 178.138 175.800 0.075 0.000 1.089 228 F CA 1.784 59.827 58.000 0.071 0.000 1.282 228 F CB -0.644 38.438 39.000 0.138 0.000 1.010 228 F HN 0.240 nan 8.300 nan 0.000 0.485 229 D N -0.107 120.400 120.400 0.178 0.000 2.117 229 D HA -0.197 4.442 4.640 -0.001 0.000 0.198 229 D C 2.184 178.507 176.300 0.038 0.000 0.982 229 D CA 1.356 55.405 54.000 0.082 0.000 0.828 229 D CB -0.210 40.605 40.800 0.025 0.000 0.967 229 D HN 0.383 nan 8.370 nan 0.000 0.464 230 E N -0.186 120.009 120.200 -0.009 0.000 2.070 230 E HA -0.202 4.148 4.350 -0.001 0.000 0.197 230 E C 2.014 178.620 176.600 0.011 0.000 1.004 230 E CA 1.976 58.361 56.400 -0.025 0.000 0.805 230 E CB -0.066 29.587 29.700 -0.079 0.000 0.744 230 E HN 0.320 nan 8.360 nan 0.000 0.451 231 V N -2.231 117.710 119.914 0.044 0.000 3.510 231 V HA 0.265 4.384 4.120 -0.001 0.000 0.270 231 V C 1.270 177.423 176.094 0.099 0.000 1.201 231 V CA 0.769 63.116 62.300 0.078 0.000 1.166 231 V CB -0.550 31.347 31.823 0.122 0.000 0.825 231 V HN 0.401 nan 8.190 nan 0.000 0.484 232 G N -0.386 108.472 108.800 0.097 0.000 2.198 232 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.257 232 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.257 232 G C -0.171 174.785 174.900 0.093 0.000 1.042 232 G CA 0.344 45.483 45.100 0.064 0.000 0.791 232 G HN 1.069 nan 8.290 nan 0.000 0.502 233 Y N 0.710 121.050 120.300 0.067 0.000 2.632 233 Y HA 0.324 4.874 4.550 -0.000 0.000 0.329 233 Y C 1.292 177.157 175.900 -0.057 0.000 1.174 233 Y CA 0.716 58.848 58.100 0.054 0.000 1.469 233 Y CB 0.608 39.197 38.460 0.215 0.000 1.242 233 Y HN 0.377 nan 8.280 nan 0.000 0.540 234 Q N 4.092 123.512 119.800 -0.633 0.000 2.247 234 Q HA 0.226 4.565 4.340 -0.001 0.000 0.211 234 Q C 0.903 176.395 176.000 -0.846 0.000 0.861 234 Q CA 0.132 55.569 55.803 -0.611 0.000 0.949 234 Q CB 0.818 29.348 28.738 -0.347 0.000 1.115 234 Q HN 0.955 nan 8.270 nan 0.000 0.507 235 G N 0.102 108.029 108.800 -1.455 0.000 2.509 235 G HA2 0.242 4.201 3.960 -0.001 0.000 0.269 235 G HA3 0.242 4.201 3.960 -0.001 0.000 0.269 235 G C -1.088 173.425 174.900 -0.646 0.000 1.416 235 G CA -0.537 44.049 45.100 -0.858 0.000 1.052 235 G HN 0.113 nan 8.290 nan 0.000 0.542 236 W N -1.306 119.991 121.300 -0.005 0.000 2.509 236 W HA 0.650 5.309 4.660 -0.002 0.000 0.351 236 W C -0.043 176.520 176.519 0.074 0.000 1.107 236 W CA -0.564 56.831 57.345 0.083 0.000 1.264 236 W CB 1.388 30.971 29.460 0.205 0.000 1.312 236 W HN 0.060 nan 8.180 nan 0.000 0.608 237 I N 2.817 123.577 120.570 0.318 0.000 2.390 237 I HA 0.309 4.479 4.170 -0.001 0.000 0.283 237 I C 0.671 176.977 176.117 0.316 0.000 1.016 237 I CA -0.652 60.740 61.300 0.154 0.000 1.151 237 I CB 0.485 38.560 38.000 0.125 0.000 1.293 237 I HN 0.515 nan 8.210 nan 0.000 0.458 238 G N 5.140 114.015 108.800 0.126 0.000 2.380 238 G HA2 0.232 4.191 3.960 -0.001 0.000 0.262 238 G HA3 0.232 4.191 3.960 -0.001 0.000 0.262 238 G C -0.296 174.709 174.900 0.176 0.000 1.243 238 G CA -0.178 45.052 45.100 0.217 0.000 0.865 238 G HN 0.699 nan 8.290 nan 0.000 0.513 239 C N 2.696 122.095 119.300 0.163 0.000 2.135 239 C HA 0.345 4.804 4.460 -0.001 0.000 0.345 239 C C 0.750 175.721 174.990 -0.032 0.000 1.067 239 C CA -0.662 58.430 59.018 0.123 0.000 1.517 239 C CB -1.030 26.856 27.740 0.244 0.000 1.923 239 C HN 0.792 nan 8.230 nan 0.000 0.466 240 E N 3.467 123.658 120.200 -0.015 0.000 2.267 240 E HA 0.415 4.764 4.350 -0.001 0.000 0.241 240 E C -1.015 175.517 176.600 -0.113 0.000 0.950 240 E CA -0.264 56.075 56.400 -0.103 0.000 0.776 240 E CB 0.354 30.030 29.700 -0.039 0.000 1.207 240 E HN 0.773 nan 8.360 nan 0.000 0.436 241 Y N 0.416 120.593 120.300 -0.205 0.000 2.615 241 Y HA 0.467 5.011 4.550 -0.011 0.000 0.341 241 Y C -1.311 174.489 175.900 -0.167 0.000 1.089 241 Y CA -1.579 56.374 58.100 -0.245 0.000 1.049 241 Y CB 0.908 39.215 38.460 -0.255 0.000 1.296 241 Y HN -0.007 nan 8.280 nan 0.000 0.470 242 K N 3.448 123.883 120.400 0.059 0.000 2.264 242 K HA 0.481 4.800 4.320 -0.001 0.000 0.277 242 K C -2.821 173.980 176.600 0.335 0.000 1.067 242 K CA -1.967 54.364 56.287 0.074 0.000 0.900 242 K CB 0.781 33.321 32.500 0.067 0.000 1.124 242 K HN 0.439 nan 8.250 nan 0.000 0.469 243 P HA -0.057 nan 4.420 nan 0.000 0.264 243 P C -0.025 177.310 177.300 0.058 0.000 1.183 243 P CA 0.090 63.327 63.100 0.228 0.000 0.763 243 P CB 0.689 32.424 31.700 0.058 0.000 0.807 244 R N 2.487 122.931 120.500 -0.093 0.000 2.091 244 R HA -0.093 4.247 4.340 -0.001 0.000 0.238 244 R C 1.222 177.410 176.300 -0.188 0.000 1.136 244 R CA 2.139 58.003 56.100 -0.393 0.000 0.959 244 R CB -0.436 29.658 30.300 -0.344 0.000 0.856 244 R HN 0.694 nan 8.270 nan 0.000 0.437 245 G N -0.511 108.238 108.800 -0.084 0.000 3.359 245 G HA2 0.291 4.250 3.960 -0.001 0.000 0.187 245 G HA3 0.291 4.250 3.960 -0.001 0.000 0.187 245 G C -0.915 173.969 174.900 -0.027 0.000 1.294 245 G CA -0.725 44.345 45.100 -0.051 0.000 0.769 245 G HN 0.059 nan 8.290 nan 0.000 0.733 246 L N 1.774 122.987 121.223 -0.016 0.000 2.380 246 L HA 0.199 4.539 4.340 -0.001 0.000 0.273 246 L C 1.984 178.842 176.870 -0.020 0.000 1.138 246 L CA -0.376 54.457 54.840 -0.012 0.000 0.832 246 L CB 1.314 43.374 42.059 0.002 0.000 1.124 246 L HN 0.510 nan 8.230 nan 0.000 0.454 247 T N 0.946 115.461 114.554 -0.064 0.000 2.635 247 T HA -0.221 4.128 4.350 -0.001 0.000 0.267 247 T C 1.575 176.229 174.700 -0.077 0.000 1.040 247 T CA 1.756 63.763 62.100 -0.155 0.000 1.156 247 T CB -0.062 68.542 68.868 -0.440 0.000 0.863 247 T HN 0.574 nan 8.240 nan 0.000 0.430 248 E N 1.014 121.209 120.200 -0.009 0.000 2.118 248 E HA -0.104 4.246 4.350 -0.001 0.000 0.195 248 E C 2.221 178.836 176.600 0.025 0.000 0.992 248 E CA 0.980 57.408 56.400 0.047 0.000 0.804 248 E CB -0.218 29.533 29.700 0.085 0.000 0.741 248 E HN 0.590 nan 8.360 nan 0.000 0.458 249 E N -0.791 119.420 120.200 0.018 0.000 2.338 249 E HA -0.063 4.286 4.350 -0.001 0.000 0.197 249 E C 1.239 177.852 176.600 0.021 0.000 1.007 249 E CA 0.845 57.253 56.400 0.013 0.000 0.849 249 E CB 0.033 29.738 29.700 0.008 0.000 0.774 249 E HN 0.267 nan 8.360 nan 0.000 0.506 250 G N 0.211 109.040 108.800 0.049 0.000 3.575 250 G HA2 0.146 4.106 3.960 -0.001 0.000 0.273 250 G HA3 0.146 4.106 3.960 -0.001 0.000 0.273 250 G C 0.883 175.872 174.900 0.148 0.000 1.053 250 G CA -0.343 44.820 45.100 0.104 0.000 0.803 250 G HN 0.059 nan 8.290 nan 0.000 0.528 251 L N 0.874 122.087 121.223 -0.017 0.000 2.627 251 L HA 0.181 4.520 4.340 -0.001 0.000 0.232 251 L C 2.567 179.159 176.870 -0.462 0.000 1.150 251 L CA 0.183 54.847 54.840 -0.293 0.000 0.917 251 L CB 0.305 42.266 42.059 -0.162 0.000 1.104 251 L HN 0.280 nan 8.230 nan 0.000 0.445 252 G N 1.027 109.684 108.800 -0.238 0.000 2.442 252 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.219 252 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.219 252 G C 1.329 176.019 174.900 -0.350 0.000 1.141 252 G CA 0.655 45.623 45.100 -0.220 0.000 0.763 252 G HN 0.677 nan 8.290 nan 0.000 0.554 253 W N 0.039 121.116 121.300 -0.372 0.000 2.363 253 W HA -0.012 4.651 4.660 0.004 0.000 0.296 253 W C 1.862 177.882 176.519 -0.830 0.000 1.212 253 W CA 0.632 57.480 57.345 -0.828 0.000 1.260 253 W CB -1.263 27.606 29.460 -0.985 0.000 1.131 253 W HN 0.140 nan 8.180 nan 0.000 0.530 254 F N 3.101 122.082 119.950 -1.616 0.000 2.084 254 F HA -0.142 4.386 4.527 0.001 0.000 0.296 254 F C 1.992 177.434 175.800 -0.596 0.000 1.111 254 F CA 2.035 59.235 58.000 -1.334 0.000 1.224 254 F CB -0.854 37.146 39.000 -1.666 0.000 0.991 254 F HN -0.288 nan 8.300 nan 0.000 0.471 255 D N 0.453 120.501 120.400 -0.586 0.000 2.149 255 D HA -0.179 4.460 4.640 -0.001 0.000 0.198 255 D C 2.346 178.467 176.300 -0.299 0.000 0.990 255 D CA 1.522 55.253 54.000 -0.448 0.000 0.839 255 D CB -0.722 39.911 40.800 -0.277 0.000 0.948 255 D HN 0.377 nan 8.370 nan 0.000 0.460 256 A N 0.635 123.300 122.820 -0.259 0.000 1.855 256 A HA -0.149 4.171 4.320 -0.001 0.000 0.215 256 A C 1.923 179.593 177.584 0.144 0.000 1.191 256 A CA 1.033 53.022 52.037 -0.079 0.000 0.613 256 A CB -0.999 17.936 19.000 -0.109 0.000 0.829 256 A HN 0.232 nan 8.150 nan 0.000 0.442 257 W N 0.598 121.950 121.300 0.087 0.000 2.519 257 W HA -0.016 4.641 4.660 -0.005 0.000 0.266 257 W C 2.439 178.998 176.519 0.065 0.000 1.253 257 W CA 0.988 58.443 57.345 0.183 0.000 1.274 257 W CB -0.591 29.131 29.460 0.437 0.000 1.114 257 W HN 0.660 nan 8.180 nan 0.000 0.596 258 R N -0.356 120.174 120.500 0.052 0.000 2.173 258 R HA 0.194 4.533 4.340 -0.001 0.000 0.208 258 R C 2.264 178.492 176.300 -0.120 0.000 1.035 258 R CA 1.438 57.457 56.100 -0.135 0.000 1.004 258 R CB -1.189 28.739 30.300 -0.620 0.000 0.917 258 R HN -0.025 nan 8.270 nan 0.000 0.462 259 G N 0.761 109.493 108.800 -0.113 0.000 2.511 259 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.217 259 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.217 259 G C 0.590 175.484 174.900 -0.009 0.000 1.133 259 G CA 0.245 45.300 45.100 -0.075 0.000 0.792 259 G HN 0.353 nan 8.290 nan 0.000 0.539 260 S N 0.000 115.728 115.700 0.047 0.000 2.498 260 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 260 S CA 0.000 58.243 58.200 0.072 0.000 1.107 260 S CB 0.000 63.287 63.200 0.145 0.000 0.593 260 S HN 0.000 nan 8.310 nan 0.000 0.517