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 1jku_1_E DATA FIRST_RESID 1 DATA SEQUENCE MFKHTRKLQY NAKPDRSDPI MARRLQESLG GQWGETTGMM SYLSQGWAST DATA SEQUENCE GAEKYKDLLL DTGTEEMAHV EMISTMIGYL LEDAPFGPED LKRDPSLATT DATA SEQUENCE MAGMDPEHSL VHGLNASLNN PNGAAWNAGY VTSSGNLVAD MRFNVVRESE DATA SEQUENCE ARLQVSRLYS MTEDEGVRDM LKFLLARETQ HQLQFMKAQE ELEEKYGIIV DATA SEQUENCE PGDMKEIEHS EFSHVLMNFS DGDGSKAFEG QVAKDGEKFT YQENPEAMGG DATA SEQUENCE IPHIKPGDPR LHNHQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.165 176.300 -0.224 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.073 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 F N 1.432 121.436 119.950 0.091 0.000 2.579 2 F HA 0.721 5.253 4.527 0.008 0.000 0.324 2 F C -0.385 175.465 175.800 0.084 0.000 1.058 2 F CA -0.586 57.472 58.000 0.096 0.000 0.944 2 F CB 2.086 41.150 39.000 0.107 0.000 1.245 2 F HN 0.313 nan 8.300 nan 0.000 0.477 3 K N 0.170 120.738 120.400 0.280 0.000 2.435 3 K HA 0.410 4.734 4.320 0.008 0.000 0.251 3 K C -1.811 174.933 176.600 0.241 0.000 0.954 3 K CA -1.025 55.384 56.287 0.204 0.000 0.820 3 K CB 2.676 35.249 32.500 0.122 0.000 1.292 3 K HN 0.706 nan 8.250 nan 0.000 0.436 4 H N -0.306 118.820 119.070 0.093 0.000 2.622 4 H HA 0.375 4.935 4.556 0.008 0.000 0.363 4 H C -1.394 173.967 175.328 0.054 0.000 1.151 4 H CA -0.195 55.897 56.048 0.073 0.000 1.184 4 H CB 2.070 31.864 29.762 0.053 0.000 1.643 4 H HN 0.462 nan 8.280 nan 0.000 0.531 5 T N 3.356 117.549 114.554 -0.600 0.000 2.841 5 T HA 0.275 4.630 4.350 0.008 0.000 0.283 5 T C 0.918 175.205 174.700 -0.688 0.000 1.000 5 T CA -0.790 61.043 62.100 -0.446 0.000 0.977 5 T CB 0.823 69.575 68.868 -0.193 0.000 0.979 5 T HN 0.683 nan 8.240 nan 0.000 0.446 6 R N 1.832 122.145 120.500 -0.312 0.000 2.193 6 R HA 0.022 4.367 4.340 0.008 0.000 0.229 6 R C 0.166 176.416 176.300 -0.083 0.000 1.110 6 R CA 0.666 56.695 56.100 -0.117 0.000 0.988 6 R CB -0.306 29.993 30.300 -0.002 0.000 0.871 6 R HN 0.401 nan 8.270 nan 0.000 0.458 7 K N 1.186 121.524 120.400 -0.103 0.000 2.350 7 K HA 0.176 4.501 4.320 0.008 0.000 0.279 7 K C 0.176 176.752 176.600 -0.041 0.000 1.027 7 K CA 0.012 56.265 56.287 -0.056 0.000 0.969 7 K CB 0.341 32.810 32.500 -0.051 0.000 0.954 7 K HN -0.040 nan 8.250 nan 0.000 0.474 8 L N 2.591 123.806 121.223 -0.013 0.000 2.436 8 L HA 0.110 4.454 4.340 0.008 0.000 0.265 8 L C 1.985 178.859 176.870 0.006 0.000 1.168 8 L CA -0.144 54.705 54.840 0.015 0.000 0.815 8 L CB 0.604 42.673 42.059 0.016 0.000 1.109 8 L HN 0.708 nan 8.230 nan 0.000 0.462 9 Q N 1.521 121.357 119.800 0.060 0.000 2.096 9 Q HA -0.171 4.173 4.340 0.008 0.000 0.204 9 Q C -0.585 175.389 176.000 -0.043 0.000 0.982 9 Q CA 1.717 57.563 55.803 0.073 0.000 0.850 9 Q CB 0.288 29.157 28.738 0.220 0.000 0.901 9 Q HN 0.586 nan 8.270 nan 0.000 0.422 10 Y N -0.628 119.489 120.300 -0.305 0.000 2.625 10 Y HA 0.280 4.835 4.550 0.007 0.000 0.338 10 Y C -1.086 174.650 175.900 -0.273 0.000 1.123 10 Y CA -1.469 56.322 58.100 -0.517 0.000 1.046 10 Y CB 1.060 38.679 38.460 -1.402 0.000 1.299 10 Y HN -0.036 nan 8.280 nan 0.000 0.464 11 N N 2.055 120.234 118.700 -0.869 0.000 2.292 11 N HA 0.251 4.996 4.740 0.008 0.000 0.258 11 N C -0.591 174.836 175.510 -0.139 0.000 1.261 11 N CA 1.179 53.943 53.050 -0.477 0.000 0.845 11 N CB 0.897 39.025 38.487 -0.600 0.000 1.064 11 N HN 0.677 nan 8.380 nan 0.000 0.471 12 A N 2.356 125.143 122.820 -0.055 0.000 3.045 12 A HA 0.163 4.488 4.320 0.008 0.000 0.244 12 A C 0.135 177.740 177.584 0.036 0.000 0.917 12 A CA -0.509 51.556 52.037 0.046 0.000 1.075 12 A CB 0.162 19.227 19.000 0.107 0.000 1.202 12 A HN 0.550 nan 8.150 nan 0.000 0.486 13 K N 1.834 122.151 120.400 -0.139 0.000 2.376 13 K HA 0.580 4.905 4.320 0.008 0.000 0.257 13 K C -3.049 173.377 176.600 -0.290 0.000 0.939 13 K CA -1.969 54.053 56.287 -0.441 0.000 0.809 13 K CB 2.551 34.668 32.500 -0.639 0.000 1.121 13 K HN 0.244 nan 8.250 nan 0.000 0.425 14 P HA 0.164 nan 4.420 nan 0.000 0.279 14 P C -0.541 176.670 177.300 -0.148 0.000 1.252 14 P CA -0.267 62.754 63.100 -0.131 0.000 0.811 14 P CB 1.098 32.762 31.700 -0.060 0.000 1.035 15 D N 0.319 120.663 120.400 -0.093 0.000 2.149 15 D HA -0.020 4.624 4.640 0.008 0.000 0.201 15 D C 0.701 176.963 176.300 -0.064 0.000 0.972 15 D CA 1.433 55.384 54.000 -0.081 0.000 0.835 15 D CB 0.309 41.075 40.800 -0.057 0.000 0.966 15 D HN 0.353 nan 8.370 nan 0.000 0.476 16 R N -0.106 120.366 120.500 -0.045 0.000 2.774 16 R HA 0.383 4.728 4.340 0.008 0.000 0.272 16 R C -0.247 176.049 176.300 -0.006 0.000 1.000 16 R CA -0.598 55.488 56.100 -0.023 0.000 0.906 16 R CB 1.518 31.809 30.300 -0.015 0.000 1.227 16 R HN -0.031 nan 8.270 nan 0.000 0.468 17 S N 0.059 115.766 115.700 0.012 0.000 2.585 17 S HA 0.294 4.769 4.470 0.008 0.000 0.273 17 S C -0.182 174.431 174.600 0.021 0.000 1.339 17 S CA -0.319 57.898 58.200 0.028 0.000 1.028 17 S CB 0.902 64.128 63.200 0.042 0.000 0.906 17 S HN 0.594 nan 8.310 nan 0.000 0.528 18 D N 1.089 121.504 120.400 0.024 0.000 2.296 18 D HA 0.284 4.928 4.640 0.008 0.000 0.224 18 D C -2.524 173.794 176.300 0.029 0.000 1.324 18 D CA -1.466 52.547 54.000 0.023 0.000 0.940 18 D CB 1.631 42.440 40.800 0.015 0.000 1.492 18 D HN 0.258 nan 8.370 nan 0.000 0.531 19 P HA 0.023 nan 4.420 nan 0.000 0.229 19 P C 1.680 179.023 177.300 0.073 0.000 1.160 19 P CA 0.061 63.189 63.100 0.046 0.000 0.777 19 P CB 0.639 32.378 31.700 0.065 0.000 0.814 20 I N -0.911 119.696 120.570 0.061 0.000 2.286 20 I HA -0.098 4.077 4.170 0.008 0.000 0.245 20 I C 2.268 178.423 176.117 0.063 0.000 1.104 20 I CA 1.298 62.637 61.300 0.065 0.000 1.397 20 I CB -1.333 36.695 38.000 0.047 0.000 1.072 20 I HN 0.007 nan 8.210 nan 0.000 0.417 21 M N 1.327 120.955 119.600 0.047 0.000 2.229 21 M HA -0.045 4.440 4.480 0.008 0.000 0.264 21 M C 2.266 178.600 176.300 0.057 0.000 1.063 21 M CA 1.729 57.055 55.300 0.043 0.000 1.114 21 M CB -0.564 32.052 32.600 0.026 0.000 1.387 21 M HN 0.178 nan 8.290 nan 0.000 0.420 22 A N 0.089 122.940 122.820 0.052 0.000 1.883 22 A HA -0.246 4.079 4.320 0.008 0.000 0.217 22 A C 2.349 180.016 177.584 0.138 0.000 1.186 22 A CA 2.194 54.258 52.037 0.044 0.000 0.624 22 A CB -0.838 18.131 19.000 -0.053 0.000 0.822 22 A HN 0.608 nan 8.150 nan 0.000 0.444 23 R N -0.572 120.043 120.500 0.190 0.000 2.075 23 R HA -0.099 4.246 4.340 0.008 0.000 0.232 23 R C 2.411 178.787 176.300 0.127 0.000 1.126 23 R CA 1.375 57.608 56.100 0.222 0.000 0.963 23 R CB -0.257 30.140 30.300 0.162 0.000 0.858 23 R HN 0.529 nan 8.270 nan 0.000 0.435 24 R N 0.276 120.833 120.500 0.095 0.000 2.091 24 R HA -0.122 4.223 4.340 0.008 0.000 0.238 24 R C 2.351 178.698 176.300 0.079 0.000 1.136 24 R CA 1.435 57.580 56.100 0.075 0.000 0.959 24 R CB -0.424 29.913 30.300 0.060 0.000 0.856 24 R HN 0.289 nan 8.270 nan 0.000 0.437 25 L N 1.034 122.306 121.223 0.082 0.000 2.362 25 L HA -0.157 4.188 4.340 0.008 0.000 0.219 25 L C 2.395 179.317 176.870 0.086 0.000 1.134 25 L CA 0.718 55.605 54.840 0.079 0.000 0.807 25 L CB -0.269 41.833 42.059 0.071 0.000 0.927 25 L HN 0.206 nan 8.230 nan 0.000 0.447 26 Q N -0.193 119.669 119.800 0.102 0.000 2.234 26 Q HA -0.276 4.068 4.340 0.008 0.000 0.206 26 Q C 1.932 177.985 176.000 0.089 0.000 0.980 26 Q CA 1.399 57.261 55.803 0.099 0.000 0.869 26 Q CB -0.079 28.721 28.738 0.103 0.000 0.912 26 Q HN 0.469 nan 8.270 nan 0.000 0.436 27 E N 0.376 120.626 120.200 0.084 0.000 2.110 27 E HA -0.096 4.258 4.350 0.008 0.000 0.193 27 E C 1.738 178.393 176.600 0.093 0.000 0.988 27 E CA 1.357 57.807 56.400 0.084 0.000 0.804 27 E CB -0.048 29.698 29.700 0.077 0.000 0.745 27 E HN 0.122 nan 8.360 nan 0.000 0.458 28 S N -0.499 115.254 115.700 0.090 0.000 2.489 28 S HA -0.009 4.466 4.470 0.008 0.000 0.228 28 S C 1.413 176.063 174.600 0.084 0.000 0.995 28 S CA 0.563 58.819 58.200 0.094 0.000 0.934 28 S CB -0.057 63.196 63.200 0.088 0.000 0.771 28 S HN 0.234 nan 8.310 nan 0.000 0.522 29 L N 0.915 122.182 121.223 0.072 0.000 2.265 29 L HA 0.414 4.759 4.340 0.008 0.000 0.195 29 L C 1.890 178.781 176.870 0.034 0.000 1.083 29 L CA 1.597 56.459 54.840 0.035 0.000 0.798 29 L CB -0.933 41.142 42.059 0.027 0.000 0.989 29 L HN 0.246 nan 8.230 nan 0.000 0.472 30 G N -0.849 108.016 108.800 0.108 0.000 3.277 30 G HA2 0.342 4.307 3.960 0.008 0.000 0.243 30 G HA3 0.342 4.307 3.960 0.008 0.000 0.243 30 G C 0.591 175.717 174.900 0.376 0.000 1.107 30 G CA 0.300 45.544 45.100 0.239 0.000 0.771 30 G HN 0.553 nan 8.290 nan 0.000 0.544 31 G N -0.851 108.077 108.800 0.214 0.000 2.580 31 G HA2 0.308 4.273 3.960 0.008 0.000 0.278 31 G HA3 0.308 4.273 3.960 0.008 0.000 0.278 31 G C 0.769 175.553 174.900 -0.193 0.000 1.212 31 G CA -0.095 45.044 45.100 0.067 0.000 0.939 31 G HN 0.200 nan 8.290 nan 0.000 0.513 32 Q N -0.777 118.591 119.800 -0.720 0.000 2.062 32 Q HA -0.172 4.173 4.340 0.008 0.000 0.209 32 Q C 1.188 176.640 176.000 -0.913 0.000 0.996 32 Q CA 2.036 56.921 55.803 -1.530 0.000 0.859 32 Q CB -0.119 27.941 28.738 -1.129 0.000 0.920 32 Q HN 0.704 nan 8.270 nan 0.000 0.415 33 W N -0.029 121.149 121.300 -0.203 0.000 2.966 33 W HA 0.391 5.054 4.660 0.006 0.000 0.406 33 W C 0.696 177.212 176.519 -0.005 0.000 1.027 33 W CA -0.497 56.800 57.345 -0.080 0.000 1.930 33 W CB 0.308 29.721 29.460 -0.077 0.000 1.144 33 W HN 0.162 nan 8.180 nan 0.000 0.626 34 G N 0.466 109.374 108.800 0.180 0.000 2.553 34 G HA2 0.006 3.971 3.960 0.008 0.000 0.278 34 G HA3 0.006 3.971 3.960 0.008 0.000 0.278 34 G C 0.881 175.864 174.900 0.140 0.000 1.349 34 G CA -0.238 44.957 45.100 0.159 0.000 1.037 34 G HN 0.036 nan 8.290 nan 0.000 0.508 35 E N -0.586 119.672 120.200 0.098 0.000 2.204 35 E HA -0.083 4.272 4.350 0.008 0.000 0.194 35 E C 2.642 179.218 176.600 -0.041 0.000 0.989 35 E CA 1.258 57.700 56.400 0.070 0.000 0.824 35 E CB -0.487 29.283 29.700 0.117 0.000 0.756 35 E HN 0.414 nan 8.360 nan 0.000 0.477 36 T N 0.956 115.430 114.554 -0.132 0.000 2.777 36 T HA -0.088 4.266 4.350 0.008 0.000 0.266 36 T C 1.973 176.560 174.700 -0.187 0.000 1.040 36 T CA 1.656 63.525 62.100 -0.386 0.000 1.141 36 T CB -0.331 67.996 68.868 -0.902 0.000 0.868 36 T HN 0.170 nan 8.240 nan 0.000 0.444 37 T N 1.270 115.942 114.554 0.197 0.000 2.684 37 T HA -0.084 4.271 4.350 0.008 0.000 0.267 37 T C 2.244 176.982 174.700 0.064 0.000 1.036 37 T CA 1.424 63.758 62.100 0.390 0.000 1.148 37 T CB -0.884 68.206 68.868 0.370 0.000 0.863 37 T HN 0.522 nan 8.240 nan 0.000 0.436 38 G N 1.206 109.943 108.800 -0.104 0.000 2.421 38 G HA2 -0.235 3.729 3.960 0.008 0.000 0.216 38 G HA3 -0.235 3.729 3.960 0.008 0.000 0.216 38 G C 1.560 176.000 174.900 -0.767 0.000 1.171 38 G CA 1.020 45.764 45.100 -0.593 0.000 0.775 38 G HN 0.463 nan 8.290 nan 0.000 0.543 39 M N -0.158 119.238 119.600 -0.339 0.000 2.065 39 M HA -0.084 4.401 4.480 0.008 0.000 0.259 39 M C 2.484 178.660 176.300 -0.207 0.000 1.069 39 M CA 1.759 56.917 55.300 -0.237 0.000 1.110 39 M CB -0.175 32.313 32.600 -0.186 0.000 1.328 39 M HN 0.140 nan 8.290 nan 0.000 0.405 40 M N -0.336 119.179 119.600 -0.143 0.000 2.254 40 M HA -0.087 4.398 4.480 0.008 0.000 0.265 40 M C 2.221 178.513 176.300 -0.013 0.000 1.066 40 M CA 1.303 56.582 55.300 -0.035 0.000 1.123 40 M CB -1.277 31.391 32.600 0.114 0.000 1.388 40 M HN 0.323 nan 8.290 nan 0.000 0.425 41 S N 0.085 115.767 115.700 -0.029 0.000 2.355 41 S HA -0.110 4.365 4.470 0.008 0.000 0.222 41 S C 1.842 176.497 174.600 0.090 0.000 1.031 41 S CA 1.084 59.305 58.200 0.036 0.000 0.993 41 S CB -0.362 62.940 63.200 0.171 0.000 0.859 41 S HN 0.360 nan 8.310 nan 0.000 0.453 42 Y N 1.800 122.101 120.300 0.003 0.000 2.242 42 Y HA 0.109 4.664 4.550 0.008 0.000 0.291 42 Y C 2.129 177.929 175.900 -0.166 0.000 1.137 42 Y CA -0.261 57.806 58.100 -0.055 0.000 1.181 42 Y CB -1.248 37.205 38.460 -0.011 0.000 0.989 42 Y HN 0.164 nan 8.280 nan 0.000 0.527 43 L N -1.043 120.096 121.223 -0.140 0.000 2.046 43 L HA -0.214 4.130 4.340 0.008 0.000 0.208 43 L C 2.463 178.955 176.870 -0.631 0.000 1.077 43 L CA 1.491 55.977 54.840 -0.590 0.000 0.747 43 L CB -0.759 40.822 42.059 -0.798 0.000 0.896 43 L HN 0.096 nan 8.230 nan 0.000 0.432 44 S N -0.512 115.063 115.700 -0.207 0.000 2.359 44 S HA -0.253 4.221 4.470 0.008 0.000 0.224 44 S C 1.957 176.604 174.600 0.078 0.000 1.035 44 S CA 1.417 59.659 58.200 0.070 0.000 1.018 44 S CB -0.217 63.041 63.200 0.097 0.000 0.876 44 S HN 0.450 nan 8.310 nan 0.000 0.448 45 Q N 0.105 119.923 119.800 0.030 0.000 2.119 45 Q HA -0.026 4.318 4.340 0.008 0.000 0.201 45 Q C 2.463 178.493 176.000 0.050 0.000 0.972 45 Q CA 1.257 57.087 55.803 0.045 0.000 0.847 45 Q CB -0.434 28.330 28.738 0.042 0.000 0.903 45 Q HN 0.617 nan 8.270 nan 0.000 0.433 46 G N -0.177 108.616 108.800 -0.011 0.000 2.403 46 G HA2 -0.191 3.774 3.960 0.008 0.000 0.216 46 G HA3 -0.191 3.774 3.960 0.008 0.000 0.216 46 G C 0.716 175.674 174.900 0.097 0.000 1.154 46 G CA 0.224 45.322 45.100 -0.004 0.000 0.784 46 G HN 0.290 nan 8.290 nan 0.000 0.538 47 W N 1.009 122.359 121.300 0.083 0.000 2.425 47 W HA 0.222 4.887 4.660 0.008 0.000 0.277 47 W C 2.699 179.248 176.519 0.049 0.000 1.231 47 W CA 0.549 57.932 57.345 0.065 0.000 1.248 47 W CB -0.735 28.767 29.460 0.071 0.000 1.117 47 W HN 0.313 nan 8.180 nan 0.000 0.568 48 A N -0.340 122.635 122.820 0.258 0.000 2.072 48 A HA -0.007 4.318 4.320 0.008 0.000 0.216 48 A C 1.438 179.091 177.584 0.115 0.000 1.156 48 A CA 0.544 52.675 52.037 0.157 0.000 0.701 48 A CB -0.620 18.447 19.000 0.111 0.000 0.816 48 A HN -0.022 nan 8.150 nan 0.000 0.458 49 S N 0.385 116.156 115.700 0.118 0.000 2.533 49 S HA 0.247 4.722 4.470 0.008 0.000 0.282 49 S C 1.265 175.921 174.600 0.093 0.000 1.304 49 S CA 0.507 58.766 58.200 0.099 0.000 1.063 49 S CB 0.439 63.705 63.200 0.110 0.000 0.881 49 S HN 0.623 nan 8.310 nan 0.000 0.493 50 T N 1.818 116.419 114.554 0.079 0.000 3.044 50 T HA 0.389 4.744 4.350 0.008 0.000 0.260 50 T C 0.917 175.662 174.700 0.075 0.000 1.019 50 T CA 0.045 62.187 62.100 0.070 0.000 0.921 50 T CB 0.200 69.101 68.868 0.055 0.000 1.053 50 T HN 0.567 nan 8.240 nan 0.000 0.533 51 G N 1.496 110.353 108.800 0.096 0.000 2.714 51 G HA2 0.604 4.569 3.960 0.008 0.000 0.197 51 G HA3 0.604 4.569 3.960 0.008 0.000 0.197 51 G C 0.212 175.174 174.900 0.102 0.000 1.449 51 G CA -0.539 44.631 45.100 0.117 0.000 1.065 51 G HN 0.638 nan 8.290 nan 0.000 0.575 52 A N -0.604 122.289 122.820 0.122 0.000 2.565 52 A HA 0.259 4.584 4.320 0.008 0.000 0.237 52 A C 1.375 178.940 177.584 -0.032 0.000 1.053 52 A CA 0.180 52.228 52.037 0.017 0.000 0.755 52 A CB 0.167 19.130 19.000 -0.063 0.000 0.980 52 A HN 0.562 nan 8.150 nan 0.000 0.506 53 E N 1.762 121.927 120.200 -0.058 0.000 2.204 53 E HA -0.166 4.189 4.350 0.008 0.000 0.194 53 E C 1.767 178.305 176.600 -0.105 0.000 0.989 53 E CA 1.165 57.536 56.400 -0.047 0.000 0.824 53 E CB -0.059 29.620 29.700 -0.035 0.000 0.756 53 E HN 0.833 nan 8.360 nan 0.000 0.477 54 K N 0.100 120.349 120.400 -0.251 0.000 2.063 54 K HA -0.193 4.131 4.320 0.008 0.000 0.208 54 K C 1.807 178.251 176.600 -0.261 0.000 1.048 54 K CA 1.442 57.525 56.287 -0.340 0.000 0.928 54 K CB -0.066 32.090 32.500 -0.573 0.000 0.713 54 K HN 0.075 nan 8.250 nan 0.000 0.442 55 Y N 0.557 120.885 120.300 0.047 0.000 2.314 55 Y HA 0.026 4.581 4.550 0.008 0.000 0.294 55 Y C 2.273 178.203 175.900 0.050 0.000 1.119 55 Y CA 0.760 58.894 58.100 0.057 0.000 1.179 55 Y CB -0.540 37.960 38.460 0.066 0.000 1.025 55 Y HN 0.031 nan 8.280 nan 0.000 0.541 56 K N 0.640 121.133 120.400 0.156 0.000 2.032 56 K HA -0.250 4.075 4.320 0.008 0.000 0.209 56 K C 1.727 178.373 176.600 0.076 0.000 1.048 56 K CA 2.138 58.491 56.287 0.110 0.000 0.927 56 K CB -0.311 32.243 32.500 0.089 0.000 0.712 56 K HN 0.257 nan 8.250 nan 0.000 0.441 57 D N 0.156 120.585 120.400 0.048 0.000 2.144 57 D HA -0.169 4.476 4.640 0.008 0.000 0.200 57 D C 1.953 178.275 176.300 0.036 0.000 0.978 57 D CA 0.698 54.717 54.000 0.030 0.000 0.833 57 D CB 0.003 40.808 40.800 0.007 0.000 0.961 57 D HN 0.197 nan 8.370 nan 0.000 0.470 58 L N 0.130 121.387 121.223 0.056 0.000 2.042 58 L HA -0.095 4.249 4.340 0.008 0.000 0.210 58 L C 2.102 179.014 176.870 0.070 0.000 1.076 58 L CA 1.518 56.394 54.840 0.059 0.000 0.749 58 L CB -0.471 41.658 42.059 0.117 0.000 0.893 58 L HN 0.176 nan 8.230 nan 0.000 0.432 59 L N -1.356 119.927 121.223 0.101 0.000 2.017 59 L HA -0.238 4.107 4.340 0.008 0.000 0.208 59 L C 2.481 179.380 176.870 0.047 0.000 1.073 59 L CA 1.352 56.240 54.840 0.079 0.000 0.745 59 L CB -0.577 41.520 42.059 0.062 0.000 0.894 59 L HN 0.288 nan 8.230 nan 0.000 0.432 60 L N -0.721 120.511 121.223 0.015 0.000 2.093 60 L HA -0.201 4.144 4.340 0.008 0.000 0.208 60 L C 2.250 179.139 176.870 0.031 0.000 1.085 60 L CA 0.875 55.710 54.840 -0.009 0.000 0.755 60 L CB -0.624 41.429 42.059 -0.010 0.000 0.904 60 L HN 0.280 nan 8.230 nan 0.000 0.435 61 D N -0.326 120.090 120.400 0.027 0.000 2.084 61 D HA -0.154 4.491 4.640 0.008 0.000 0.194 61 D C 2.176 178.491 176.300 0.026 0.000 0.990 61 D CA 1.925 55.942 54.000 0.027 0.000 0.826 61 D CB -0.231 40.574 40.800 0.008 0.000 0.971 61 D HN 0.249 nan 8.370 nan 0.000 0.453 62 T N -0.091 114.461 114.554 -0.004 0.000 2.812 62 T HA -0.035 4.320 4.350 0.008 0.000 0.264 62 T C 1.997 176.770 174.700 0.123 0.000 1.042 62 T CA 1.288 63.357 62.100 -0.052 0.000 1.140 62 T CB -0.602 68.141 68.868 -0.208 0.000 0.870 62 T HN 0.234 nan 8.240 nan 0.000 0.445 63 G N 1.346 110.267 108.800 0.202 0.000 2.440 63 G HA2 -0.233 3.732 3.960 0.008 0.000 0.218 63 G HA3 -0.233 3.732 3.960 0.008 0.000 0.218 63 G C 1.696 176.639 174.900 0.071 0.000 1.154 63 G CA 1.461 46.655 45.100 0.157 0.000 0.767 63 G HN 0.449 nan 8.290 nan 0.000 0.552 64 T N 0.141 114.761 114.554 0.110 0.000 2.821 64 T HA -0.054 4.301 4.350 0.008 0.000 0.267 64 T C 2.096 176.839 174.700 0.073 0.000 1.046 64 T CA 1.421 63.616 62.100 0.158 0.000 1.139 64 T CB -0.098 68.905 68.868 0.226 0.000 0.871 64 T HN 0.544 nan 8.240 nan 0.000 0.454 65 E N 0.802 121.020 120.200 0.031 0.000 2.077 65 E HA -0.186 4.169 4.350 0.008 0.000 0.193 65 E C 2.069 178.516 176.600 -0.254 0.000 0.989 65 E CA 0.990 57.359 56.400 -0.052 0.000 0.800 65 E CB 0.073 29.769 29.700 -0.007 0.000 0.746 65 E HN 0.351 nan 8.360 nan 0.000 0.452 66 E N 0.175 120.272 120.200 -0.171 0.000 2.209 66 E HA -0.204 4.151 4.350 0.008 0.000 0.196 66 E C 2.055 178.598 176.600 -0.096 0.000 0.993 66 E CA 1.070 57.362 56.400 -0.180 0.000 0.819 66 E CB -0.251 29.425 29.700 -0.040 0.000 0.745 66 E HN 0.520 nan 8.360 nan 0.000 0.477 67 M N 0.298 119.859 119.600 -0.065 0.000 2.213 67 M HA -0.086 4.399 4.480 0.008 0.000 0.263 67 M C 2.409 178.726 176.300 0.029 0.000 1.062 67 M CA 1.476 56.751 55.300 -0.042 0.000 1.105 67 M CB -0.362 32.202 32.600 -0.060 0.000 1.385 67 M HN 0.045 nan 8.290 nan 0.000 0.417 68 A N -0.197 122.654 122.820 0.052 0.000 1.972 68 A HA -0.171 4.153 4.320 0.008 0.000 0.219 68 A C 1.706 179.461 177.584 0.285 0.000 1.169 68 A CA 1.474 53.606 52.037 0.157 0.000 0.635 68 A CB -1.155 17.958 19.000 0.189 0.000 0.810 68 A HN 0.593 nan 8.150 nan 0.000 0.446 69 H N -1.445 117.708 119.070 0.138 0.000 2.363 69 H HA -0.043 4.518 4.556 0.008 0.000 0.301 69 H C 2.142 177.521 175.328 0.086 0.000 1.074 69 H CA 0.802 56.934 56.048 0.141 0.000 1.354 69 H CB 0.041 29.896 29.762 0.155 0.000 1.397 69 H HN 0.290 nan 8.280 nan 0.000 0.516 70 V N 1.301 121.312 119.914 0.161 0.000 2.282 70 V HA -0.298 3.827 4.120 0.008 0.000 0.249 70 V C 2.391 178.518 176.094 0.055 0.000 1.057 70 V CA 2.239 64.573 62.300 0.055 0.000 1.032 70 V CB -0.445 31.358 31.823 -0.034 0.000 0.645 70 V HN 0.504 nan 8.190 nan 0.000 0.447 71 E N -0.564 119.681 120.200 0.074 0.000 2.077 71 E HA -0.243 4.112 4.350 0.008 0.000 0.193 71 E C 2.252 178.905 176.600 0.088 0.000 0.989 71 E CA 1.542 57.985 56.400 0.072 0.000 0.800 71 E CB -0.143 29.621 29.700 0.108 0.000 0.746 71 E HN 0.568 nan 8.360 nan 0.000 0.452 72 M N 0.151 119.828 119.600 0.129 0.000 2.086 72 M HA -0.146 4.338 4.480 0.008 0.000 0.261 72 M C 2.286 178.649 176.300 0.105 0.000 1.067 72 M CA 1.380 56.755 55.300 0.126 0.000 1.116 72 M CB -0.173 32.522 32.600 0.158 0.000 1.348 72 M HN 0.179 nan 8.290 nan 0.000 0.407 73 I N -0.586 120.044 120.570 0.100 0.000 2.286 73 I HA -0.253 3.922 4.170 0.008 0.000 0.248 73 I C 2.387 178.534 176.117 0.050 0.000 1.115 73 I CA 1.070 62.417 61.300 0.078 0.000 1.392 73 I CB -0.332 37.715 38.000 0.078 0.000 1.065 73 I HN 0.203 nan 8.210 nan 0.000 0.418 74 S N -0.018 115.700 115.700 0.029 0.000 2.382 74 S HA -0.173 4.302 4.470 0.008 0.000 0.228 74 S C 2.061 176.650 174.600 -0.018 0.000 1.027 74 S CA 1.908 60.105 58.200 -0.006 0.000 0.991 74 S CB -0.394 62.791 63.200 -0.025 0.000 0.823 74 S HN 0.470 nan 8.310 nan 0.000 0.469 75 T N 2.122 116.678 114.554 0.004 0.000 2.737 75 T HA -0.048 4.306 4.350 0.008 0.000 0.265 75 T C 1.858 176.582 174.700 0.040 0.000 1.038 75 T CA 1.469 63.555 62.100 -0.024 0.000 1.144 75 T CB -0.345 68.544 68.868 0.035 0.000 0.866 75 T HN 0.275 nan 8.240 nan 0.000 0.434 76 M N 1.248 120.925 119.600 0.129 0.000 2.106 76 M HA -0.030 4.454 4.480 0.008 0.000 0.259 76 M C 1.866 178.233 176.300 0.111 0.000 1.068 76 M CA 1.524 56.930 55.300 0.176 0.000 1.100 76 M CB -0.785 31.888 32.600 0.121 0.000 1.351 76 M HN 0.245 nan 8.290 nan 0.000 0.404 77 I N -0.545 120.048 120.570 0.037 0.000 2.226 77 I HA -0.200 3.975 4.170 0.008 0.000 0.245 77 I C 2.433 178.512 176.117 -0.065 0.000 1.100 77 I CA 1.327 62.614 61.300 -0.021 0.000 1.374 77 I CB -1.272 36.703 38.000 -0.040 0.000 1.057 77 I HN 0.508 nan 8.210 nan 0.000 0.413 78 G N 0.157 108.905 108.800 -0.086 0.000 2.459 78 G HA2 -0.291 3.674 3.960 0.008 0.000 0.217 78 G HA3 -0.291 3.674 3.960 0.008 0.000 0.217 78 G C 1.489 176.333 174.900 -0.094 0.000 1.183 78 G CA 0.836 45.855 45.100 -0.136 0.000 0.776 78 G HN 0.253 nan 8.290 nan 0.000 0.552 79 Y N 0.646 120.925 120.300 -0.034 0.000 2.165 79 Y HA 0.004 4.558 4.550 0.007 0.000 0.286 79 Y C 2.809 178.693 175.900 -0.028 0.000 1.155 79 Y CA 0.875 58.960 58.100 -0.026 0.000 1.164 79 Y CB -0.461 37.987 38.460 -0.020 0.000 0.978 79 Y HN 0.074 nan 8.280 nan 0.000 0.513 80 L N -0.726 120.576 121.223 0.131 0.000 2.275 80 L HA -0.179 4.166 4.340 0.008 0.000 0.215 80 L C 1.532 178.413 176.870 0.018 0.000 1.119 80 L CA 0.856 55.731 54.840 0.058 0.000 0.790 80 L CB -0.421 41.658 42.059 0.035 0.000 0.919 80 L HN 0.242 nan 8.230 nan 0.000 0.443 81 L N -0.800 120.412 121.223 -0.018 0.000 2.611 81 L HA 0.087 4.432 4.340 0.008 0.000 0.229 81 L C 0.615 177.492 176.870 0.011 0.000 1.137 81 L CA -0.166 54.651 54.840 -0.038 0.000 0.901 81 L CB -0.171 41.808 42.059 -0.133 0.000 1.098 81 L HN 0.164 nan 8.230 nan 0.000 0.456 82 E N 1.037 121.260 120.200 0.039 0.000 2.384 82 E HA -0.061 4.293 4.350 0.008 0.000 0.266 82 E C -0.069 176.569 176.600 0.063 0.000 1.012 82 E CA -0.027 56.405 56.400 0.054 0.000 0.901 82 E CB 0.366 30.114 29.700 0.080 0.000 0.967 82 E HN 0.148 nan 8.360 nan 0.000 0.435 83 D N 0.023 120.470 120.400 0.078 0.000 2.983 83 D HA -0.219 4.426 4.640 0.008 0.000 0.225 83 D C -0.228 176.133 176.300 0.102 0.000 1.174 83 D CA 1.125 55.178 54.000 0.088 0.000 0.831 83 D CB -1.416 39.419 40.800 0.057 0.000 1.104 83 D HN 0.510 nan 8.370 nan 0.000 0.421 84 A N 0.725 123.622 122.820 0.128 0.000 2.445 84 A HA 0.441 4.766 4.320 0.008 0.000 0.242 84 A C -1.791 175.918 177.584 0.207 0.000 1.075 84 A CA -0.622 51.498 52.037 0.139 0.000 0.777 84 A CB 0.300 19.375 19.000 0.125 0.000 1.013 84 A HN -0.015 nan 8.150 nan 0.000 0.493 85 P HA 0.363 nan 4.420 nan 0.000 0.280 85 P C -0.520 176.866 177.300 0.143 0.000 1.244 85 P CA 0.076 63.197 63.100 0.034 0.000 0.784 85 P CB 0.509 32.209 31.700 0.000 0.000 0.913 86 F N -0.097 119.867 119.950 0.024 0.000 3.031 86 F HA 0.606 5.137 4.527 0.006 0.000 0.365 86 F C 0.130 175.942 175.800 0.020 0.000 1.128 86 F CA -0.419 57.597 58.000 0.027 0.000 1.068 86 F CB 0.189 39.208 39.000 0.032 0.000 1.280 86 F HN 0.432 nan 8.300 nan 0.000 0.529 87 G N 0.173 108.752 108.800 -0.368 0.000 2.682 87 G HA2 0.494 4.458 3.960 0.008 0.000 0.290 87 G HA3 0.494 4.458 3.960 0.008 0.000 0.290 87 G C -2.532 172.264 174.900 -0.172 0.000 1.425 87 G CA -1.472 43.505 45.100 -0.204 0.000 0.807 87 G HN -0.316 nan 8.290 nan 0.000 0.482 88 P HA -0.115 nan 4.420 nan 0.000 0.217 88 P C 1.504 178.749 177.300 -0.093 0.000 1.151 88 P CA 1.213 64.270 63.100 -0.072 0.000 0.849 88 P CB 0.299 31.974 31.700 -0.042 0.000 0.787 89 E N -0.220 119.906 120.200 -0.124 0.000 2.153 89 E HA -0.175 4.179 4.350 0.008 0.000 0.194 89 E C 1.513 178.036 176.600 -0.129 0.000 0.988 89 E CA 1.021 57.352 56.400 -0.115 0.000 0.811 89 E CB -0.760 28.868 29.700 -0.120 0.000 0.746 89 E HN 0.449 nan 8.360 nan 0.000 0.466 90 D N 0.883 121.171 120.400 -0.186 0.000 2.144 90 D HA -0.077 4.567 4.640 0.008 0.000 0.200 90 D C 2.210 178.455 176.300 -0.091 0.000 0.978 90 D CA 0.571 54.478 54.000 -0.155 0.000 0.833 90 D CB -0.073 40.601 40.800 -0.210 0.000 0.961 90 D HN 0.193 nan 8.370 nan 0.000 0.470 91 L N 0.829 122.003 121.223 -0.081 0.000 2.201 91 L HA -0.111 4.233 4.340 0.008 0.000 0.212 91 L C 2.530 179.376 176.870 -0.040 0.000 1.105 91 L CA 0.777 55.587 54.840 -0.049 0.000 0.775 91 L CB -0.259 41.776 42.059 -0.040 0.000 0.913 91 L HN -0.012 nan 8.230 nan 0.000 0.440 92 K N 0.695 121.067 120.400 -0.046 0.000 2.097 92 K HA -0.208 4.117 4.320 0.008 0.000 0.205 92 K C 2.314 178.896 176.600 -0.031 0.000 1.050 92 K CA 1.125 57.391 56.287 -0.035 0.000 0.938 92 K CB 0.013 32.491 32.500 -0.036 0.000 0.718 92 K HN 0.115 nan 8.250 nan 0.000 0.442 93 R N -0.028 120.449 120.500 -0.039 0.000 2.075 93 R HA -0.100 4.245 4.340 0.008 0.000 0.232 93 R C -0.317 175.968 176.300 -0.024 0.000 1.126 93 R CA 1.660 57.741 56.100 -0.031 0.000 0.963 93 R CB 0.214 30.492 30.300 -0.036 0.000 0.858 93 R HN 0.131 nan 8.270 nan 0.000 0.435 94 D N -1.622 118.762 120.400 -0.026 0.000 2.319 94 D HA 0.179 4.824 4.640 0.008 0.000 0.237 94 D C -2.281 174.008 176.300 -0.018 0.000 1.353 94 D CA -1.890 52.099 54.000 -0.018 0.000 0.992 94 D CB 1.845 42.636 40.800 -0.015 0.000 1.368 94 D HN -0.157 nan 8.370 nan 0.000 0.564 95 P HA -0.134 nan 4.420 nan 0.000 0.219 95 P C 1.328 178.623 177.300 -0.008 0.000 1.146 95 P CA 1.046 64.138 63.100 -0.012 0.000 0.808 95 P CB 0.213 31.907 31.700 -0.010 0.000 0.779 96 S N -1.178 114.518 115.700 -0.006 0.000 2.507 96 S HA -0.061 4.414 4.470 0.008 0.000 0.235 96 S C 1.621 176.221 174.600 0.000 0.000 0.988 96 S CA 0.683 58.882 58.200 -0.002 0.000 0.944 96 S CB -1.434 61.765 63.200 -0.001 0.000 0.762 96 S HN 0.131 nan 8.310 nan 0.000 0.526 97 L N 0.657 121.879 121.223 -0.003 0.000 2.552 97 L HA 0.196 4.541 4.340 0.008 0.000 0.227 97 L C 2.842 179.715 176.870 0.005 0.000 1.146 97 L CA 0.478 55.319 54.840 0.001 0.000 0.858 97 L CB -0.674 41.382 42.059 -0.006 0.000 0.969 97 L HN 0.439 nan 8.230 nan 0.000 0.451 98 A N 0.786 123.608 122.820 0.002 0.000 1.908 98 A HA -0.258 4.067 4.320 0.008 0.000 0.218 98 A C 2.519 180.112 177.584 0.014 0.000 1.181 98 A CA 2.486 54.527 52.037 0.006 0.000 0.627 98 A CB -0.911 18.091 19.000 0.003 0.000 0.818 98 A HN 0.505 nan 8.150 nan 0.000 0.445 99 T N -3.460 111.103 114.554 0.014 0.000 2.821 99 T HA -0.135 4.219 4.350 0.008 0.000 0.267 99 T C 1.821 176.536 174.700 0.024 0.000 1.046 99 T CA 2.094 64.204 62.100 0.017 0.000 1.139 99 T CB -1.057 67.819 68.868 0.014 0.000 0.871 99 T HN 0.317 nan 8.240 nan 0.000 0.454 100 T N 1.727 116.296 114.554 0.025 0.000 2.684 100 T HA 0.013 4.367 4.350 0.008 0.000 0.267 100 T C 1.958 176.685 174.700 0.046 0.000 1.036 100 T CA 1.617 63.737 62.100 0.034 0.000 1.148 100 T CB -0.463 68.424 68.868 0.032 0.000 0.863 100 T HN 0.309 nan 8.240 nan 0.000 0.436 101 M N 0.585 120.210 119.600 0.043 0.000 2.108 101 M HA -0.113 4.372 4.480 0.008 0.000 0.261 101 M C 2.601 178.933 176.300 0.053 0.000 1.066 101 M CA 1.575 56.908 55.300 0.055 0.000 1.107 101 M CB -0.335 32.293 32.600 0.045 0.000 1.356 101 M HN 0.333 nan 8.290 nan 0.000 0.406 102 A N -0.374 122.470 122.820 0.039 0.000 2.019 102 A HA -0.061 4.264 4.320 0.008 0.000 0.219 102 A C 2.101 179.708 177.584 0.038 0.000 1.164 102 A CA 1.774 53.832 52.037 0.035 0.000 0.644 102 A CB -1.136 17.879 19.000 0.026 0.000 0.805 102 A HN 0.601 nan 8.150 nan 0.000 0.449 103 G N -1.604 107.221 108.800 0.043 0.000 2.880 103 G HA2 0.309 4.274 3.960 0.008 0.000 0.209 103 G HA3 0.309 4.274 3.960 0.008 0.000 0.209 103 G C 0.668 175.603 174.900 0.059 0.000 1.157 103 G CA -0.220 44.907 45.100 0.045 0.000 0.779 103 G HN 0.439 nan 8.290 nan 0.000 0.539 104 M N 0.526 120.170 119.600 0.073 0.000 2.227 104 M HA 0.223 4.708 4.480 0.008 0.000 0.316 104 M C -0.344 176.004 176.300 0.079 0.000 1.144 104 M CA -0.621 54.741 55.300 0.103 0.000 1.121 104 M CB 0.939 33.616 32.600 0.129 0.000 1.440 104 M HN -0.099 nan 8.290 nan 0.000 0.473 105 D N 1.574 122.022 120.400 0.080 0.000 2.317 105 D HA 0.180 4.825 4.640 0.008 0.000 0.252 105 D C -1.933 174.375 176.300 0.014 0.000 1.174 105 D CA -1.941 52.040 54.000 -0.032 0.000 0.866 105 D CB 1.214 41.843 40.800 -0.285 0.000 1.127 105 D HN 0.159 nan 8.370 nan 0.000 0.467 106 P HA -0.074 nan 4.420 nan 0.000 0.222 106 P C 0.679 178.000 177.300 0.035 0.000 1.147 106 P CA 0.904 64.030 63.100 0.043 0.000 0.790 106 P CB 0.341 32.058 31.700 0.027 0.000 0.780 107 E N -1.776 118.427 120.200 0.005 0.000 2.358 107 E HA -0.131 4.224 4.350 0.008 0.000 0.195 107 E C 1.708 178.383 176.600 0.126 0.000 1.010 107 E CA 0.293 56.703 56.400 0.017 0.000 0.856 107 E CB -0.439 29.267 29.700 0.010 0.000 0.795 107 E HN 0.515 nan 8.360 nan 0.000 0.504 108 H N 0.163 119.304 119.070 0.117 0.000 2.352 108 H HA -0.129 4.432 4.556 0.008 0.000 0.299 108 H C 2.592 177.947 175.328 0.045 0.000 1.097 108 H CA 1.689 57.809 56.048 0.120 0.000 1.311 108 H CB 0.271 30.075 29.762 0.069 0.000 1.377 108 H HN 0.139 nan 8.280 nan 0.000 0.504 109 S N 0.075 115.845 115.700 0.117 0.000 2.387 109 S HA -0.083 4.391 4.470 0.008 0.000 0.221 109 S C 2.087 176.615 174.600 -0.120 0.000 1.041 109 S CA 0.575 58.726 58.200 -0.081 0.000 0.959 109 S CB -0.429 62.681 63.200 -0.150 0.000 0.843 109 S HN 0.228 nan 8.310 nan 0.000 0.488 110 L N 1.826 123.013 121.223 -0.061 0.000 2.027 110 L HA 0.150 4.495 4.340 0.008 0.000 0.206 110 L C 2.324 179.121 176.870 -0.121 0.000 1.074 110 L CA 1.557 56.350 54.840 -0.079 0.000 0.745 110 L CB -0.515 41.521 42.059 -0.038 0.000 0.898 110 L HN 0.264 nan 8.230 nan 0.000 0.433 111 V N -1.446 118.363 119.914 -0.175 0.000 2.575 111 V HA -0.118 4.006 4.120 0.008 0.000 0.242 111 V C 1.654 177.489 176.094 -0.431 0.000 1.045 111 V CA 1.437 63.526 62.300 -0.352 0.000 1.065 111 V CB -0.605 30.877 31.823 -0.568 0.000 0.717 111 V HN 0.539 nan 8.190 nan 0.000 0.467 112 H N -0.141 118.924 119.070 -0.009 0.000 2.652 112 H HA 0.436 4.997 4.556 0.007 0.000 0.274 112 H C 1.614 176.919 175.328 -0.038 0.000 1.021 112 H CA 0.493 56.538 56.048 -0.005 0.000 1.187 112 H CB 0.400 30.191 29.762 0.048 0.000 1.505 112 H HN 0.441 nan 8.280 nan 0.000 0.530 113 G N 1.511 110.304 108.800 -0.013 0.000 2.273 113 G HA2 -0.314 3.651 3.960 0.008 0.000 0.280 113 G HA3 -0.314 3.651 3.960 0.008 0.000 0.280 113 G C 0.300 175.157 174.900 -0.072 0.000 1.047 113 G CA 0.351 45.403 45.100 -0.080 0.000 0.869 113 G HN 0.522 nan 8.290 nan 0.000 0.502 114 L N -2.274 118.922 121.223 -0.045 0.000 3.533 114 L HA -0.192 4.153 4.340 0.008 0.000 0.477 114 L C 0.222 177.055 176.870 -0.062 0.000 1.306 114 L CA 0.855 55.664 54.840 -0.052 0.000 0.850 114 L CB -1.572 40.443 42.059 -0.073 0.000 1.654 114 L HN 0.619 nan 8.230 nan 0.000 0.863 115 N N -0.441 118.250 118.700 -0.015 0.000 2.629 115 N HA 0.748 5.492 4.740 0.008 0.000 0.279 115 N C -0.064 175.407 175.510 -0.066 0.000 1.344 115 N CA -0.007 53.012 53.050 -0.052 0.000 0.789 115 N CB 1.532 40.011 38.487 -0.013 0.000 1.508 115 N HN 0.198 nan 8.380 nan 0.000 0.516 116 A N 0.420 123.177 122.820 -0.105 0.000 2.425 116 A HA 0.422 4.747 4.320 0.008 0.000 0.242 116 A C 0.685 178.110 177.584 -0.264 0.000 1.077 116 A CA -0.060 51.921 52.037 -0.093 0.000 0.781 116 A CB -0.078 18.883 19.000 -0.066 0.000 1.020 116 A HN 0.657 nan 8.150 nan 0.000 0.494 117 S N 0.738 116.278 115.700 -0.267 0.000 2.758 117 S HA 0.628 5.103 4.470 0.008 0.000 0.292 117 S C 0.114 174.624 174.600 -0.151 0.000 1.131 117 S CA -0.726 57.193 58.200 -0.468 0.000 0.997 117 S CB 0.858 63.849 63.200 -0.348 0.000 1.111 117 S HN 0.566 nan 8.310 nan 0.000 0.552 118 L N 1.278 122.458 121.223 -0.072 0.000 2.984 118 L HA 0.374 4.719 4.340 0.008 0.000 0.246 118 L C -0.230 176.700 176.870 0.099 0.000 1.268 118 L CA -0.305 54.539 54.840 0.008 0.000 1.054 118 L CB -0.849 41.218 42.059 0.013 0.000 1.393 118 L HN 0.539 nan 8.230 nan 0.000 0.532 119 N N 0.489 119.233 118.700 0.072 0.000 2.518 119 N HA 0.244 4.989 4.740 0.008 0.000 0.284 119 N C -0.210 175.363 175.510 0.104 0.000 1.230 119 N CA -0.539 52.574 53.050 0.105 0.000 0.941 119 N CB 0.882 39.407 38.487 0.063 0.000 1.219 119 N HN 0.086 nan 8.380 nan 0.000 0.560 120 N N -0.333 118.434 118.700 0.111 0.000 2.366 120 N HA 0.299 5.044 4.740 0.008 0.000 0.277 120 N C -2.204 173.338 175.510 0.053 0.000 1.275 120 N CA -1.230 51.876 53.050 0.092 0.000 0.964 120 N CB -0.545 38.001 38.487 0.099 0.000 1.167 120 N HN 0.123 nan 8.380 nan 0.000 0.568 121 P HA -0.016 nan 4.420 nan 0.000 0.222 121 P C 0.122 177.429 177.300 0.012 0.000 1.147 121 P CA 1.169 64.289 63.100 0.033 0.000 0.790 121 P CB 0.094 31.822 31.700 0.047 0.000 0.780 122 N N -1.498 117.215 118.700 0.022 0.000 2.270 122 N HA 0.111 4.855 4.740 0.008 0.000 0.198 122 N C 1.252 176.769 175.510 0.010 0.000 1.117 122 N CA 0.857 53.917 53.050 0.015 0.000 0.845 122 N CB 0.033 38.535 38.487 0.025 0.000 0.980 122 N HN 0.095 nan 8.380 nan 0.000 0.486 123 G N 0.132 108.936 108.800 0.007 0.000 2.179 123 G HA2 -0.274 3.691 3.960 0.008 0.000 0.260 123 G HA3 -0.274 3.691 3.960 0.008 0.000 0.260 123 G C 0.252 175.172 174.900 0.033 0.000 0.977 123 G CA 0.214 45.321 45.100 0.011 0.000 0.641 123 G HN 0.574 nan 8.290 nan 0.000 0.533 124 A N 0.301 123.148 122.820 0.045 0.000 2.409 124 A HA 0.821 5.146 4.320 0.008 0.000 0.267 124 A C 0.955 178.588 177.584 0.081 0.000 1.127 124 A CA 0.929 52.996 52.037 0.051 0.000 0.795 124 A CB 0.443 19.477 19.000 0.056 0.000 1.061 124 A HN 2.083 nan 8.150 nan 0.000 0.502 125 A N 2.626 125.481 122.820 0.060 0.000 2.511 125 A HA 0.354 4.679 4.320 0.008 0.000 0.242 125 A C 0.059 177.719 177.584 0.125 0.000 1.069 125 A CA -0.269 51.826 52.037 0.095 0.000 0.763 125 A CB -0.139 18.893 19.000 0.053 0.000 1.001 125 A HN 1.103 nan 8.150 nan 0.000 0.498 126 W N 3.231 124.560 121.300 0.048 0.000 2.231 126 W HA 0.345 5.009 4.660 0.007 0.000 0.341 126 W C 0.281 176.745 176.519 -0.093 0.000 1.298 126 W CA 1.175 58.574 57.345 0.090 0.000 1.266 126 W CB 0.336 29.854 29.460 0.098 0.000 1.172 126 W HN 0.888 nan 8.180 nan 0.000 0.568 127 N N 2.938 120.930 118.700 -1.181 0.000 2.416 127 N HA 0.586 5.331 4.740 0.008 0.000 0.276 127 N C -0.178 174.371 175.510 -1.602 0.000 1.261 127 N CA -0.382 52.024 53.050 -1.073 0.000 0.790 127 N CB 1.364 39.431 38.487 -0.701 0.000 1.554 127 N HN 0.378 nan 8.380 nan 0.000 0.481 128 A N 0.041 122.324 122.820 -0.894 0.000 2.216 128 A HA 0.128 4.452 4.320 0.008 0.000 0.214 128 A C 1.823 179.123 177.584 -0.473 0.000 1.160 128 A CA 1.183 52.871 52.037 -0.582 0.000 0.725 128 A CB -1.403 17.490 19.000 -0.177 0.000 0.784 128 A HN 0.844 nan 8.150 nan 0.000 0.472 129 G N -1.805 106.654 108.800 -0.568 0.000 2.535 129 G HA2 -0.137 3.827 3.960 0.008 0.000 0.218 129 G HA3 -0.137 3.827 3.960 0.008 0.000 0.218 129 G C 1.064 175.757 174.900 -0.346 0.000 1.122 129 G CA 0.776 45.624 45.100 -0.420 0.000 0.769 129 G HN 0.564 nan 8.290 nan 0.000 0.549 130 Y N -0.168 119.853 120.300 -0.465 0.000 2.523 130 Y HA 0.291 4.845 4.550 0.007 0.000 0.279 130 Y C 1.244 177.012 175.900 -0.220 0.000 1.139 130 Y CA -1.233 56.622 58.100 -0.409 0.000 1.296 130 Y CB -0.151 37.997 38.460 -0.520 0.000 1.045 130 Y HN -0.086 nan 8.280 nan 0.000 0.538 131 V N 0.278 120.150 119.914 -0.071 0.000 2.539 131 V HA 0.389 4.514 4.120 0.008 0.000 0.292 131 V C 0.181 176.142 176.094 -0.222 0.000 1.045 131 V CA -0.417 61.863 62.300 -0.033 0.000 0.945 131 V CB 1.720 33.568 31.823 0.041 0.000 0.993 131 V HN 0.015 nan 8.190 nan 0.000 0.464 132 T N 2.970 117.257 114.554 -0.444 0.000 2.848 132 T HA 0.532 4.887 4.350 0.008 0.000 0.285 132 T C -0.700 173.780 174.700 -0.367 0.000 0.995 132 T CA -0.415 61.331 62.100 -0.591 0.000 0.970 132 T CB 1.399 69.491 68.868 -1.293 0.000 0.976 132 T HN 0.672 nan 8.240 nan 0.000 0.441 133 S N 1.412 116.986 115.700 -0.211 0.000 2.536 133 S HA 0.362 4.837 4.470 0.008 0.000 0.246 133 S C 0.738 175.287 174.600 -0.084 0.000 1.077 133 S CA -0.369 57.769 58.200 -0.104 0.000 1.091 133 S CB 0.410 63.592 63.200 -0.029 0.000 1.148 133 S HN 0.714 nan 8.310 nan 0.000 0.447 134 S N 2.779 118.428 115.700 -0.085 0.000 2.511 134 S HA 0.448 4.923 4.470 0.008 0.000 0.214 134 S C 1.585 176.156 174.600 -0.048 0.000 0.997 134 S CA 0.748 58.906 58.200 -0.070 0.000 0.908 134 S CB 0.212 63.364 63.200 -0.079 0.000 0.803 134 S HN 2.054 nan 8.310 nan 0.000 0.504 135 G N 1.685 110.463 108.800 -0.037 0.000 2.217 135 G HA2 -0.248 3.717 3.960 0.008 0.000 0.246 135 G HA3 -0.248 3.717 3.960 0.008 0.000 0.246 135 G C -0.076 174.793 174.900 -0.052 0.000 0.990 135 G CA 0.104 45.187 45.100 -0.029 0.000 0.627 135 G HN 0.678 nan 8.290 nan 0.000 0.522 136 N N 0.711 119.369 118.700 -0.070 0.000 2.469 136 N HA 0.481 5.226 4.740 0.008 0.000 0.253 136 N C 1.337 176.790 175.510 -0.095 0.000 0.970 136 N CA -0.539 52.447 53.050 -0.106 0.000 0.940 136 N CB 1.088 39.509 38.487 -0.109 0.000 1.128 136 N HN 0.176 nan 8.380 nan 0.000 0.503 137 L N 2.888 124.047 121.223 -0.107 0.000 2.478 137 L HA 0.005 4.349 4.340 0.008 0.000 0.223 137 L C 1.883 178.691 176.870 -0.103 0.000 1.140 137 L CA 0.255 55.039 54.840 -0.094 0.000 0.842 137 L CB 0.146 42.151 42.059 -0.090 0.000 0.953 137 L HN 0.368 nan 8.230 nan 0.000 0.452 138 V N 0.171 120.021 119.914 -0.106 0.000 2.307 138 V HA -0.245 3.879 4.120 0.008 0.000 0.245 138 V C 2.773 178.846 176.094 -0.035 0.000 1.045 138 V CA 1.813 64.078 62.300 -0.060 0.000 1.024 138 V CB -0.830 30.972 31.823 -0.035 0.000 0.651 138 V HN 0.475 nan 8.190 nan 0.000 0.449 139 A N 0.259 123.057 122.820 -0.037 0.000 1.877 139 A HA -0.239 4.086 4.320 0.008 0.000 0.216 139 A C 1.955 179.556 177.584 0.027 0.000 1.186 139 A CA 2.130 54.165 52.037 -0.003 0.000 0.620 139 A CB -0.674 18.315 19.000 -0.018 0.000 0.822 139 A HN 0.529 nan 8.150 nan 0.000 0.443 140 D N -0.815 119.585 120.400 -0.001 0.000 2.224 140 D HA -0.069 4.576 4.640 0.008 0.000 0.205 140 D C 1.904 178.222 176.300 0.030 0.000 0.965 140 D CA 0.747 54.770 54.000 0.038 0.000 0.852 140 D CB -0.244 40.546 40.800 -0.016 0.000 0.947 140 D HN 0.225 nan 8.370 nan 0.000 0.494 141 M N 0.163 119.730 119.600 -0.056 0.000 2.175 141 M HA -0.037 4.447 4.480 0.008 0.000 0.264 141 M C 2.024 178.291 176.300 -0.055 0.000 1.063 141 M CA 1.105 56.333 55.300 -0.120 0.000 1.119 141 M CB -0.617 31.924 32.600 -0.098 0.000 1.377 141 M HN 0.005 nan 8.290 nan 0.000 0.415 142 R N -0.970 119.535 120.500 0.008 0.000 2.081 142 R HA -0.177 4.168 4.340 0.008 0.000 0.235 142 R C 2.137 178.468 176.300 0.052 0.000 1.131 142 R CA 1.603 57.721 56.100 0.030 0.000 0.960 142 R CB -0.650 29.678 30.300 0.048 0.000 0.856 142 R HN 0.282 nan 8.270 nan 0.000 0.436 143 F N 2.373 122.310 119.950 -0.020 0.000 2.134 143 F HA -0.193 4.338 4.527 0.007 0.000 0.299 143 F C 1.714 177.534 175.800 0.033 0.000 1.097 143 F CA 1.467 59.489 58.000 0.037 0.000 1.264 143 F CB -0.169 38.868 39.000 0.061 0.000 1.001 143 F HN -0.048 nan 8.300 nan 0.000 0.479 144 N N 0.489 119.142 118.700 -0.078 0.000 2.166 144 N HA -0.147 4.598 4.740 0.008 0.000 0.186 144 N C 2.071 177.475 175.510 -0.177 0.000 1.019 144 N CA 1.622 54.492 53.050 -0.301 0.000 0.856 144 N CB -0.771 37.084 38.487 -1.053 0.000 0.993 144 N HN 0.271 nan 8.380 nan 0.000 0.426 145 V N 0.665 120.525 119.914 -0.090 0.000 2.343 145 V HA -0.157 3.968 4.120 0.008 0.000 0.247 145 V C 2.399 178.432 176.094 -0.102 0.000 1.051 145 V CA 1.103 63.415 62.300 0.019 0.000 1.036 145 V CB -0.476 31.361 31.823 0.024 0.000 0.654 145 V HN 0.066 nan 8.190 nan 0.000 0.451 146 V N -0.228 119.554 119.914 -0.222 0.000 2.295 146 V HA -0.226 3.899 4.120 0.008 0.000 0.246 146 V C 2.710 178.473 176.094 -0.552 0.000 1.049 146 V CA 1.941 64.011 62.300 -0.384 0.000 1.024 146 V CB -0.803 30.777 31.823 -0.405 0.000 0.648 146 V HN 0.420 nan 8.190 nan 0.000 0.447 147 R N 0.291 120.488 120.500 -0.505 0.000 2.096 147 R HA -0.166 4.179 4.340 0.008 0.000 0.240 147 R C 2.192 178.453 176.300 -0.065 0.000 1.139 147 R CA 1.772 57.725 56.100 -0.244 0.000 0.952 147 R CB -0.515 29.721 30.300 -0.105 0.000 0.854 147 R HN 0.557 nan 8.270 nan 0.000 0.436 148 E N -0.212 120.006 120.200 0.030 0.000 2.208 148 E HA -0.040 4.315 4.350 0.008 0.000 0.193 148 E C 1.982 178.566 176.600 -0.027 0.000 0.988 148 E CA 0.815 57.276 56.400 0.101 0.000 0.828 148 E CB 0.010 29.846 29.700 0.225 0.000 0.763 148 E HN 0.256 nan 8.360 nan 0.000 0.478 149 S N 1.276 116.901 115.700 -0.125 0.000 2.357 149 S HA -0.094 4.381 4.470 0.008 0.000 0.221 149 S C 1.762 176.232 174.600 -0.216 0.000 1.031 149 S CA 0.745 58.850 58.200 -0.158 0.000 0.982 149 S CB -0.029 63.062 63.200 -0.181 0.000 0.853 149 S HN 0.216 nan 8.310 nan 0.000 0.458 150 E N 1.797 121.763 120.200 -0.390 0.000 2.077 150 E HA -0.068 4.287 4.350 0.008 0.000 0.193 150 E C 2.360 178.854 176.600 -0.177 0.000 0.989 150 E CA 1.103 57.243 56.400 -0.433 0.000 0.800 150 E CB -0.511 28.541 29.700 -1.080 0.000 0.746 150 E HN 0.477 nan 8.360 nan 0.000 0.452 151 A N 1.521 124.292 122.820 -0.080 0.000 1.877 151 A HA -0.201 4.124 4.320 0.008 0.000 0.216 151 A C 2.241 179.831 177.584 0.009 0.000 1.186 151 A CA 1.754 53.814 52.037 0.038 0.000 0.620 151 A CB -0.533 18.530 19.000 0.106 0.000 0.822 151 A HN 0.120 nan 8.150 nan 0.000 0.443 152 R N -0.939 119.548 120.500 -0.022 0.000 2.120 152 R HA -0.107 4.237 4.340 0.008 0.000 0.234 152 R C 2.034 178.311 176.300 -0.038 0.000 1.123 152 R CA 1.395 57.475 56.100 -0.034 0.000 0.975 152 R CB -0.365 29.903 30.300 -0.053 0.000 0.866 152 R HN 0.471 nan 8.270 nan 0.000 0.446 153 L N 1.181 122.373 121.223 -0.052 0.000 2.017 153 L HA -0.202 4.143 4.340 0.008 0.000 0.208 153 L C 1.935 178.798 176.870 -0.012 0.000 1.073 153 L CA 1.820 56.634 54.840 -0.044 0.000 0.745 153 L CB -0.394 41.623 42.059 -0.070 0.000 0.894 153 L HN 0.216 nan 8.230 nan 0.000 0.432 154 Q N -1.219 118.582 119.800 0.001 0.000 2.079 154 Q HA -0.159 4.185 4.340 0.008 0.000 0.200 154 Q C 2.214 178.242 176.000 0.046 0.000 0.974 154 Q CA 1.760 57.583 55.803 0.034 0.000 0.840 154 Q CB -0.296 28.476 28.738 0.057 0.000 0.898 154 Q HN 0.464 nan 8.270 nan 0.000 0.430 155 V N 0.676 120.614 119.914 0.040 0.000 2.332 155 V HA -0.279 3.845 4.120 0.008 0.000 0.248 155 V C 2.180 178.315 176.094 0.068 0.000 1.055 155 V CA 1.992 64.322 62.300 0.051 0.000 1.038 155 V CB -0.520 31.319 31.823 0.027 0.000 0.651 155 V HN 0.310 nan 8.190 nan 0.000 0.450 156 S N -0.577 115.142 115.700 0.032 0.000 2.382 156 S HA -0.200 4.275 4.470 0.008 0.000 0.228 156 S C 2.085 176.739 174.600 0.090 0.000 1.027 156 S CA 1.490 59.709 58.200 0.031 0.000 0.991 156 S CB -0.304 62.884 63.200 -0.019 0.000 0.823 156 S HN 0.549 nan 8.310 nan 0.000 0.469 157 R N 0.662 121.202 120.500 0.067 0.000 2.092 157 R HA 0.073 4.418 4.340 0.008 0.000 0.231 157 R C 2.192 178.544 176.300 0.087 0.000 1.119 157 R CA 0.957 57.099 56.100 0.070 0.000 0.970 157 R CB -0.456 29.873 30.300 0.047 0.000 0.864 157 R HN 0.345 nan 8.270 nan 0.000 0.440 158 L N -0.646 120.631 121.223 0.091 0.000 2.131 158 L HA -0.205 4.140 4.340 0.008 0.000 0.210 158 L C 2.257 179.180 176.870 0.088 0.000 1.092 158 L CA 1.086 55.974 54.840 0.080 0.000 0.759 158 L CB -0.436 41.671 42.059 0.080 0.000 0.903 158 L HN 0.206 nan 8.230 nan 0.000 0.435 159 Y N 0.240 120.547 120.300 0.012 0.000 2.256 159 Y HA -0.266 4.289 4.550 0.007 0.000 0.288 159 Y C 2.423 178.329 175.900 0.010 0.000 1.155 159 Y CA 1.703 59.809 58.100 0.010 0.000 1.203 159 Y CB 0.049 38.511 38.460 0.003 0.000 0.980 159 Y HN 0.051 nan 8.280 nan 0.000 0.530 160 S N -0.285 115.480 115.700 0.108 0.000 2.575 160 S HA 0.103 4.578 4.470 0.008 0.000 0.215 160 S C 1.140 175.734 174.600 -0.010 0.000 0.966 160 S CA 0.254 58.479 58.200 0.041 0.000 0.911 160 S CB -0.143 63.109 63.200 0.086 0.000 0.780 160 S HN 0.456 nan 8.310 nan 0.000 0.514 161 M N 0.853 120.443 119.600 -0.017 0.000 2.419 161 M HA 0.194 4.679 4.480 0.008 0.000 0.252 161 M C 0.460 176.737 176.300 -0.037 0.000 1.143 161 M CA 0.208 55.501 55.300 -0.013 0.000 0.985 161 M CB 0.895 33.503 32.600 0.013 0.000 1.489 161 M HN 0.048 nan 8.290 nan 0.000 0.484 162 T N -0.489 114.013 114.554 -0.087 0.000 2.853 162 T HA 0.312 4.667 4.350 0.008 0.000 0.311 162 T C -0.598 174.014 174.700 -0.147 0.000 1.307 162 T CA -0.487 61.557 62.100 -0.094 0.000 1.019 162 T CB 1.684 70.503 68.868 -0.082 0.000 1.264 162 T HN 0.279 nan 8.240 nan 0.000 0.497 163 E N 0.989 121.124 120.200 -0.110 0.000 2.660 163 E HA 0.130 4.485 4.350 0.008 0.000 0.216 163 E C -0.600 175.944 176.600 -0.095 0.000 0.986 163 E CA -0.314 56.017 56.400 -0.115 0.000 1.037 163 E CB 0.567 30.224 29.700 -0.072 0.000 1.041 163 E HN 0.511 nan 8.360 nan 0.000 0.480 164 D N 2.302 122.649 120.400 -0.088 0.000 2.343 164 D HA -0.053 4.591 4.640 0.008 0.000 0.255 164 D C 1.121 177.381 176.300 -0.066 0.000 1.187 164 D CA 0.226 54.188 54.000 -0.063 0.000 0.875 164 D CB 1.039 41.810 40.800 -0.049 0.000 1.136 164 D HN 0.260 nan 8.370 nan 0.000 0.469 165 E N 2.595 122.767 120.200 -0.048 0.000 2.150 165 E HA -0.120 4.234 4.350 0.008 0.000 0.193 165 E C 1.549 178.143 176.600 -0.010 0.000 0.985 165 E CA 0.895 57.279 56.400 -0.027 0.000 0.814 165 E CB -0.186 29.506 29.700 -0.014 0.000 0.752 165 E HN 0.530 nan 8.360 nan 0.000 0.466 166 G N 1.381 110.164 108.800 -0.028 0.000 2.402 166 G HA2 -0.191 3.774 3.960 0.008 0.000 0.216 166 G HA3 -0.191 3.774 3.960 0.008 0.000 0.216 166 G C 1.702 176.599 174.900 -0.005 0.000 1.162 166 G CA 0.903 45.983 45.100 -0.033 0.000 0.777 166 G HN 0.209 nan 8.290 nan 0.000 0.539 167 V N 0.712 120.620 119.914 -0.011 0.000 2.358 167 V HA -0.148 3.976 4.120 0.008 0.000 0.246 167 V C 2.903 179.023 176.094 0.044 0.000 1.047 167 V CA 1.914 64.221 62.300 0.013 0.000 1.035 167 V CB -0.485 31.333 31.823 -0.007 0.000 0.658 167 V HN 0.297 nan 8.190 nan 0.000 0.452 168 R N 0.039 120.548 120.500 0.015 0.000 2.096 168 R HA -0.197 4.148 4.340 0.008 0.000 0.235 168 R C 2.132 178.542 176.300 0.183 0.000 1.127 168 R CA 1.745 57.893 56.100 0.080 0.000 0.968 168 R CB -0.496 29.788 30.300 -0.025 0.000 0.861 168 R HN 0.566 nan 8.270 nan 0.000 0.440 169 D N 0.779 121.268 120.400 0.147 0.000 2.104 169 D HA -0.214 4.431 4.640 0.008 0.000 0.194 169 D C 1.858 178.331 176.300 0.289 0.000 0.994 169 D CA 1.335 55.460 54.000 0.207 0.000 0.830 169 D CB -0.019 40.882 40.800 0.168 0.000 0.959 169 D HN 0.087 nan 8.370 nan 0.000 0.452 170 M N -0.391 119.354 119.600 0.243 0.000 2.108 170 M HA -0.151 4.333 4.480 0.008 0.000 0.261 170 M C 2.030 178.455 176.300 0.208 0.000 1.066 170 M CA 1.279 56.740 55.300 0.269 0.000 1.107 170 M CB -0.071 32.635 32.600 0.177 0.000 1.356 170 M HN 0.116 nan 8.290 nan 0.000 0.406 171 L N -0.169 121.155 121.223 0.168 0.000 2.093 171 L HA -0.218 4.127 4.340 0.008 0.000 0.208 171 L C 2.310 179.233 176.870 0.089 0.000 1.085 171 L CA 1.264 56.188 54.840 0.140 0.000 0.755 171 L CB -0.658 41.526 42.059 0.209 0.000 0.904 171 L HN 0.284 nan 8.230 nan 0.000 0.435 172 K N -0.434 120.035 120.400 0.115 0.000 2.097 172 K HA -0.199 4.125 4.320 0.008 0.000 0.206 172 K C 2.017 178.576 176.600 -0.068 0.000 1.049 172 K CA 1.474 57.772 56.287 0.018 0.000 0.933 172 K CB -0.243 32.293 32.500 0.060 0.000 0.717 172 K HN 0.090 nan 8.250 nan 0.000 0.442 173 F N 1.702 121.513 119.950 -0.231 0.000 2.084 173 F HA -0.145 4.386 4.527 0.007 0.000 0.296 173 F C 1.677 177.298 175.800 -0.298 0.000 1.111 173 F CA 1.320 59.065 58.000 -0.424 0.000 1.224 173 F CB -0.225 38.293 39.000 -0.803 0.000 0.991 173 F HN -0.127 nan 8.300 nan 0.000 0.471 174 L N -0.090 120.993 121.223 -0.232 0.000 2.042 174 L HA -0.269 4.076 4.340 0.008 0.000 0.210 174 L C 2.542 179.237 176.870 -0.293 0.000 1.076 174 L CA 1.303 55.950 54.840 -0.321 0.000 0.749 174 L CB -0.989 40.987 42.059 -0.137 0.000 0.893 174 L HN 0.241 nan 8.230 nan 0.000 0.432 175 L N -0.208 120.892 121.223 -0.206 0.000 2.043 175 L HA -0.262 4.083 4.340 0.008 0.000 0.212 175 L C 2.906 179.627 176.870 -0.248 0.000 1.075 175 L CA 1.411 56.138 54.840 -0.188 0.000 0.752 175 L CB -0.785 41.176 42.059 -0.163 0.000 0.891 175 L HN 0.287 nan 8.230 nan 0.000 0.432 176 A N -0.385 122.243 122.820 -0.320 0.000 1.898 176 A HA -0.159 4.166 4.320 0.008 0.000 0.216 176 A C 2.333 179.667 177.584 -0.418 0.000 1.181 176 A CA 1.164 52.998 52.037 -0.338 0.000 0.620 176 A CB -0.342 18.452 19.000 -0.344 0.000 0.819 176 A HN 0.242 nan 8.150 nan 0.000 0.442 177 R N 0.207 120.354 120.500 -0.588 0.000 2.120 177 R HA -0.090 4.255 4.340 0.008 0.000 0.234 177 R C 1.719 177.610 176.300 -0.681 0.000 1.123 177 R CA 1.560 57.264 56.100 -0.661 0.000 0.975 177 R CB -0.780 29.139 30.300 -0.635 0.000 0.866 177 R HN 0.753 nan 8.270 nan 0.000 0.446 178 E N -0.438 119.532 120.200 -0.384 0.000 2.208 178 E HA -0.060 4.294 4.350 0.008 0.000 0.193 178 E C 1.658 178.161 176.600 -0.161 0.000 0.988 178 E CA 1.112 57.394 56.400 -0.196 0.000 0.828 178 E CB 0.003 29.656 29.700 -0.077 0.000 0.763 178 E HN 0.223 nan 8.360 nan 0.000 0.478 179 T N 0.944 115.380 114.554 -0.198 0.000 2.674 179 T HA -0.219 4.136 4.350 0.008 0.000 0.265 179 T C 1.877 176.487 174.700 -0.151 0.000 1.039 179 T CA 1.636 63.646 62.100 -0.150 0.000 1.150 179 T CB -0.182 68.595 68.868 -0.151 0.000 0.864 179 T HN 0.087 nan 8.240 nan 0.000 0.427 180 Q N 0.739 120.408 119.800 -0.218 0.000 2.096 180 Q HA -0.146 4.199 4.340 0.008 0.000 0.204 180 Q C 1.815 177.736 176.000 -0.133 0.000 0.982 180 Q CA 1.927 57.621 55.803 -0.182 0.000 0.850 180 Q CB -0.539 28.069 28.738 -0.218 0.000 0.901 180 Q HN 0.785 nan 8.270 nan 0.000 0.422 181 H N -0.700 118.242 119.070 -0.213 0.000 2.357 181 H HA -0.061 4.500 4.556 0.008 0.000 0.301 181 H C 2.164 177.317 175.328 -0.291 0.000 1.082 181 H CA 1.041 56.872 56.048 -0.362 0.000 1.342 181 H CB 0.196 29.862 29.762 -0.159 0.000 1.389 181 H HN 0.401 nan 8.280 nan 0.000 0.511 182 Q N 0.581 120.400 119.800 0.031 0.000 2.061 182 Q HA -0.166 4.179 4.340 0.008 0.000 0.204 182 Q C 2.437 178.440 176.000 0.005 0.000 0.984 182 Q CA 1.294 57.128 55.803 0.051 0.000 0.846 182 Q CB -0.022 28.723 28.738 0.011 0.000 0.902 182 Q HN 0.481 nan 8.270 nan 0.000 0.421 183 L N 0.609 121.803 121.223 -0.049 0.000 2.027 183 L HA -0.250 4.095 4.340 0.008 0.000 0.206 183 L C 2.791 179.627 176.870 -0.057 0.000 1.074 183 L CA 1.586 56.398 54.840 -0.046 0.000 0.745 183 L CB -0.667 41.357 42.059 -0.058 0.000 0.898 183 L HN 0.365 nan 8.230 nan 0.000 0.433 184 Q N -0.586 119.128 119.800 -0.144 0.000 2.124 184 Q HA -0.210 4.134 4.340 0.008 0.000 0.202 184 Q C 2.080 178.024 176.000 -0.093 0.000 0.977 184 Q CA 1.657 57.358 55.803 -0.170 0.000 0.850 184 Q CB -0.478 28.084 28.738 -0.293 0.000 0.901 184 Q HN 0.305 nan 8.270 nan 0.000 0.429 185 F N 0.956 120.889 119.950 -0.030 0.000 2.259 185 F HA 0.089 4.621 4.527 0.007 0.000 0.298 185 F C 2.254 178.030 175.800 -0.040 0.000 1.088 185 F CA 0.666 58.632 58.000 -0.057 0.000 1.358 185 F CB -0.405 38.539 39.000 -0.092 0.000 1.040 185 F HN 0.037 nan 8.300 nan 0.000 0.505 186 M N -0.475 119.209 119.600 0.140 0.000 2.175 186 M HA -0.168 4.317 4.480 0.008 0.000 0.264 186 M C 2.238 178.572 176.300 0.057 0.000 1.063 186 M CA 1.348 56.694 55.300 0.076 0.000 1.119 186 M CB -0.306 32.321 32.600 0.044 0.000 1.377 186 M HN -0.102 nan 8.290 nan 0.000 0.415 187 K N 1.324 121.757 120.400 0.054 0.000 2.025 187 K HA -0.020 4.305 4.320 0.008 0.000 0.207 187 K C 1.820 178.468 176.600 0.080 0.000 1.049 187 K CA 2.002 58.323 56.287 0.056 0.000 0.933 187 K CB -0.719 31.809 32.500 0.047 0.000 0.714 187 K HN 0.202 nan 8.250 nan 0.000 0.438 188 A N 0.963 123.845 122.820 0.102 0.000 1.908 188 A HA -0.250 4.075 4.320 0.008 0.000 0.218 188 A C 2.269 179.795 177.584 -0.097 0.000 1.181 188 A CA 2.031 54.092 52.037 0.042 0.000 0.627 188 A CB -0.751 18.282 19.000 0.055 0.000 0.818 188 A HN 0.641 nan 8.150 nan 0.000 0.445 189 Q N -0.545 119.242 119.800 -0.022 0.000 2.061 189 Q HA -0.253 4.091 4.340 0.008 0.000 0.204 189 Q C 2.160 178.156 176.000 -0.006 0.000 0.984 189 Q CA 1.903 57.690 55.803 -0.027 0.000 0.846 189 Q CB -0.240 28.506 28.738 0.013 0.000 0.902 189 Q HN 0.784 nan 8.270 nan 0.000 0.421 190 E N 0.216 120.427 120.200 0.018 0.000 2.077 190 E HA -0.226 4.129 4.350 0.008 0.000 0.193 190 E C 1.679 178.299 176.600 0.032 0.000 0.989 190 E CA 1.348 57.765 56.400 0.028 0.000 0.800 190 E CB 0.022 29.742 29.700 0.033 0.000 0.746 190 E HN 0.491 nan 8.360 nan 0.000 0.452 191 E N 0.347 120.573 120.200 0.044 0.000 2.077 191 E HA -0.169 4.186 4.350 0.008 0.000 0.193 191 E C 2.352 178.984 176.600 0.053 0.000 0.989 191 E CA 1.004 57.448 56.400 0.074 0.000 0.800 191 E CB -0.070 29.735 29.700 0.175 0.000 0.746 191 E HN 0.305 nan 8.360 nan 0.000 0.452 192 L N 0.797 122.023 121.223 0.004 0.000 2.141 192 L HA -0.153 4.192 4.340 0.008 0.000 0.209 192 L C 2.248 179.200 176.870 0.138 0.000 1.094 192 L CA 1.024 55.912 54.840 0.079 0.000 0.763 192 L CB -0.224 41.835 42.059 -0.000 0.000 0.908 192 L HN 0.081 nan 8.230 nan 0.000 0.437 193 E N -0.046 120.199 120.200 0.075 0.000 2.110 193 E HA -0.273 4.081 4.350 0.008 0.000 0.193 193 E C 2.058 178.687 176.600 0.048 0.000 0.988 193 E CA 1.166 57.611 56.400 0.075 0.000 0.804 193 E CB 0.023 29.753 29.700 0.050 0.000 0.745 193 E HN 0.430 nan 8.360 nan 0.000 0.458 194 E N 1.059 121.273 120.200 0.023 0.000 2.077 194 E HA -0.251 4.104 4.350 0.008 0.000 0.193 194 E C 2.013 178.582 176.600 -0.052 0.000 0.989 194 E CA 1.218 57.616 56.400 -0.003 0.000 0.800 194 E CB 0.110 29.812 29.700 0.003 0.000 0.746 194 E HN 0.015 nan 8.360 nan 0.000 0.452 195 K N -0.934 119.397 120.400 -0.116 0.000 2.031 195 K HA -0.126 4.199 4.320 0.008 0.000 0.205 195 K C 1.453 177.793 176.600 -0.432 0.000 1.049 195 K CA 1.357 57.444 56.287 -0.334 0.000 0.939 195 K CB -0.007 32.179 32.500 -0.523 0.000 0.717 195 K HN 0.161 nan 8.250 nan 0.000 0.438 196 Y N -0.688 119.622 120.300 0.017 0.000 2.507 196 Y HA 0.330 4.885 4.550 0.008 0.000 0.263 196 Y C 0.737 176.645 175.900 0.012 0.000 1.093 196 Y CA 0.313 58.421 58.100 0.014 0.000 1.285 196 Y CB 1.306 39.771 38.460 0.008 0.000 1.115 196 Y HN 0.249 nan 8.280 nan 0.000 0.533 197 G N 0.581 109.460 108.800 0.131 0.000 2.428 197 G HA2 -0.084 3.881 3.960 0.008 0.000 0.681 197 G HA3 -0.084 3.881 3.960 0.008 0.000 0.681 197 G C 0.064 175.012 174.900 0.081 0.000 1.340 197 G CA -0.340 44.813 45.100 0.088 0.000 0.915 197 G HN 0.189 nan 8.290 nan 0.000 0.645 198 I N -0.922 119.684 120.570 0.060 0.000 3.059 198 I HA 0.312 4.487 4.170 0.008 0.000 0.270 198 I C 0.570 176.716 176.117 0.049 0.000 1.238 198 I CA 0.759 62.091 61.300 0.053 0.000 1.478 198 I CB -0.674 37.354 38.000 0.048 0.000 1.097 198 I HN 0.372 nan 8.210 nan 0.000 0.455 199 I N 2.700 123.299 120.570 0.048 0.000 2.353 199 I HA 0.295 4.470 4.170 0.008 0.000 0.293 199 I C -0.059 176.078 176.117 0.032 0.000 0.992 199 I CA -0.647 60.674 61.300 0.036 0.000 1.268 199 I CB 1.647 39.666 38.000 0.032 0.000 1.387 199 I HN -0.236 nan 8.210 nan 0.000 0.478 200 V N 8.165 128.090 119.914 0.019 0.000 2.407 200 V HA 0.358 4.482 4.120 0.008 0.000 0.278 200 V C -1.759 174.333 176.094 -0.004 0.000 1.037 200 V CA -1.133 61.169 62.300 0.005 0.000 0.900 200 V CB 1.176 32.997 31.823 -0.003 0.000 0.983 200 V HN 0.683 nan 8.190 nan 0.000 0.459 201 P HA 0.345 nan 4.420 nan 0.000 0.279 201 P C 0.847 178.156 177.300 0.015 0.000 1.252 201 P CA -0.416 62.674 63.100 -0.017 0.000 0.811 201 P CB 1.159 32.840 31.700 -0.033 0.000 1.035 202 G N 0.588 109.413 108.800 0.042 0.000 2.744 202 G HA2 -0.086 3.879 3.960 0.008 0.000 0.211 202 G HA3 -0.086 3.879 3.960 0.008 0.000 0.211 202 G C 0.173 175.113 174.900 0.066 0.000 1.143 202 G CA 0.064 45.208 45.100 0.073 0.000 0.788 202 G HN 0.638 nan 8.290 nan 0.000 0.534 203 D N -0.450 119.982 120.400 0.052 0.000 2.738 203 D HA 0.169 4.814 4.640 0.008 0.000 0.246 203 D C 1.159 177.476 176.300 0.029 0.000 1.270 203 D CA -0.352 53.675 54.000 0.046 0.000 0.833 203 D CB 0.281 41.113 40.800 0.053 0.000 1.040 203 D HN 0.135 nan 8.370 nan 0.000 0.487 204 M N -0.357 119.258 119.600 0.024 0.000 2.414 204 M HA 0.178 4.663 4.480 0.008 0.000 0.357 204 M C 1.398 177.709 176.300 0.018 0.000 1.059 204 M CA -0.090 55.218 55.300 0.014 0.000 0.959 204 M CB 0.957 33.559 32.600 0.004 0.000 1.522 204 M HN -0.012 nan 8.290 nan 0.000 0.551 205 K N 1.845 122.262 120.400 0.029 0.000 2.097 205 K HA -0.107 4.218 4.320 0.008 0.000 0.206 205 K C 1.420 178.041 176.600 0.035 0.000 1.049 205 K CA 1.777 58.087 56.287 0.038 0.000 0.933 205 K CB 0.193 32.720 32.500 0.044 0.000 0.717 205 K HN 0.326 nan 8.250 nan 0.000 0.442 206 E N -0.323 119.894 120.200 0.028 0.000 2.358 206 E HA -0.029 4.326 4.350 0.008 0.000 0.195 206 E C 1.618 178.231 176.600 0.022 0.000 1.010 206 E CA 0.713 57.130 56.400 0.027 0.000 0.856 206 E CB 0.087 29.801 29.700 0.023 0.000 0.795 206 E HN 0.387 nan 8.360 nan 0.000 0.504 207 I N 1.243 121.818 120.570 0.008 0.000 2.731 207 I HA -0.076 4.099 4.170 0.008 0.000 0.260 207 I C 1.391 177.477 176.117 -0.052 0.000 1.138 207 I CA 0.093 61.383 61.300 -0.016 0.000 1.461 207 I CB -0.080 37.907 38.000 -0.022 0.000 1.128 207 I HN 0.111 nan 8.210 nan 0.000 0.438 208 E N 1.884 122.065 120.200 -0.032 0.000 2.409 208 E HA -0.063 4.292 4.350 0.008 0.000 0.257 208 E C -0.627 175.983 176.600 0.016 0.000 1.150 208 E CA -0.152 56.218 56.400 -0.050 0.000 0.942 208 E CB 0.175 29.883 29.700 0.014 0.000 0.979 208 E HN 0.367 nan 8.360 nan 0.000 0.447 209 H N 1.549 120.695 119.070 0.128 0.000 3.109 209 H HA 0.062 4.623 4.556 0.008 0.000 0.266 209 H C 0.508 175.917 175.328 0.135 0.000 1.334 209 H CA -0.407 55.738 56.048 0.162 0.000 1.456 209 H CB 0.511 30.464 29.762 0.318 0.000 1.587 209 H HN 0.491 nan 8.280 nan 0.000 0.500 210 S N 2.669 118.473 115.700 0.174 0.000 2.423 210 S HA -0.257 4.217 4.470 0.008 0.000 0.238 210 S C 1.693 176.322 174.600 0.048 0.000 1.028 210 S CA 1.624 59.891 58.200 0.112 0.000 1.000 210 S CB -0.050 63.193 63.200 0.072 0.000 0.797 210 S HN 0.741 nan 8.310 nan 0.000 0.487 211 E N 0.262 120.396 120.200 -0.110 0.000 2.265 211 E HA -0.114 4.241 4.350 0.008 0.000 0.196 211 E C 0.755 177.113 176.600 -0.404 0.000 0.996 211 E CA 1.004 57.192 56.400 -0.354 0.000 0.832 211 E CB -0.250 29.032 29.700 -0.696 0.000 0.756 211 E HN 0.604 nan 8.360 nan 0.000 0.491 212 F N 0.127 120.138 119.950 0.101 0.000 2.653 212 F HA 0.175 4.707 4.527 0.008 0.000 0.304 212 F C 1.885 177.735 175.800 0.083 0.000 1.092 212 F CA 0.028 58.081 58.000 0.087 0.000 1.279 212 F CB 0.388 39.438 39.000 0.084 0.000 1.044 212 F HN -0.027 nan 8.300 nan 0.000 0.564 213 S N -1.484 114.349 115.700 0.221 0.000 2.527 213 S HA -0.079 4.396 4.470 0.008 0.000 0.222 213 S C 0.838 175.382 174.600 -0.092 0.000 0.985 213 S CA 0.905 59.167 58.200 0.103 0.000 0.921 213 S CB -0.513 62.758 63.200 0.117 0.000 0.772 213 S HN 0.469 nan 8.310 nan 0.000 0.529 214 H N -0.167 118.983 119.070 0.134 0.000 2.885 214 H HA 0.495 5.056 4.556 0.008 0.000 0.254 214 H C -0.959 174.512 175.328 0.237 0.000 1.185 214 H CA -0.298 55.852 56.048 0.170 0.000 1.029 214 H CB 0.985 30.785 29.762 0.064 0.000 1.743 214 H HN 0.188 nan 8.280 nan 0.000 0.632 215 V N 2.236 122.299 119.914 0.249 0.000 2.370 215 V HA 0.103 4.228 4.120 0.008 0.000 0.279 215 V C -0.189 175.983 176.094 0.129 0.000 1.029 215 V CA -0.828 61.589 62.300 0.196 0.000 0.870 215 V CB 1.691 33.613 31.823 0.165 0.000 0.984 215 V HN 0.217 nan 8.190 nan 0.000 0.451 216 L N 7.158 128.440 121.223 0.098 0.000 2.315 216 L HA 0.462 4.807 4.340 0.008 0.000 0.283 216 L C -0.132 176.666 176.870 -0.121 0.000 1.089 216 L CA 0.393 55.228 54.840 -0.009 0.000 0.833 216 L CB 0.684 42.772 42.059 0.048 0.000 1.170 216 L HN 0.644 nan 8.230 nan 0.000 0.442 217 M N 5.759 125.308 119.600 -0.086 0.000 2.129 217 M HA 0.245 4.730 4.480 0.008 0.000 0.348 217 M C 0.400 176.567 176.300 -0.222 0.000 1.116 217 M CA 0.029 55.208 55.300 -0.203 0.000 1.022 217 M CB 0.915 33.478 32.600 -0.062 0.000 1.599 217 M HN 0.523 nan 8.290 nan 0.000 0.449 218 N N 3.315 121.765 118.700 -0.417 0.000 2.719 218 N HA 0.129 4.874 4.740 0.008 0.000 0.243 218 N C -0.352 175.015 175.510 -0.237 0.000 1.104 218 N CA -0.031 52.880 53.050 -0.231 0.000 0.981 218 N CB 0.388 38.732 38.487 -0.238 0.000 1.290 218 N HN 0.573 nan 8.380 nan 0.000 0.513 219 F N 0.624 120.549 119.950 -0.042 0.000 2.615 219 F HA 0.109 4.641 4.527 0.008 0.000 0.297 219 F C 1.619 177.414 175.800 -0.009 0.000 1.124 219 F CA 0.123 58.106 58.000 -0.029 0.000 1.451 219 F CB 0.318 39.299 39.000 -0.033 0.000 1.103 219 F HN 0.246 nan 8.300 nan 0.000 0.569 220 S N -0.005 115.787 115.700 0.154 0.000 2.593 220 S HA 0.188 4.662 4.470 0.008 0.000 0.297 220 S C 0.517 175.161 174.600 0.074 0.000 1.112 220 S CA -0.752 57.509 58.200 0.102 0.000 1.043 220 S CB 0.884 64.138 63.200 0.090 0.000 1.054 220 S HN 0.295 nan 8.310 nan 0.000 0.516 221 D N 2.172 122.608 120.400 0.059 0.000 2.336 221 D HA 0.145 4.789 4.640 0.008 0.000 0.229 221 D C 0.902 177.235 176.300 0.055 0.000 1.061 221 D CA -0.139 53.891 54.000 0.051 0.000 0.875 221 D CB -0.722 40.101 40.800 0.039 0.000 0.904 221 D HN 0.479 nan 8.370 nan 0.000 0.525 222 G N -0.087 108.750 108.800 0.061 0.000 2.569 222 G HA2 0.156 4.121 3.960 0.008 0.000 0.249 222 G HA3 0.156 4.121 3.960 0.008 0.000 0.249 222 G C -0.091 174.853 174.900 0.074 0.000 1.216 222 G CA -0.501 44.634 45.100 0.058 0.000 0.845 222 G HN -0.044 nan 8.290 nan 0.000 0.568 223 D N -0.109 120.323 120.400 0.054 0.000 2.369 223 D HA 0.130 4.775 4.640 0.008 0.000 0.211 223 D C 2.350 178.665 176.300 0.025 0.000 1.077 223 D CA 0.681 54.706 54.000 0.042 0.000 0.842 223 D CB 0.381 41.188 40.800 0.011 0.000 0.947 223 D HN 0.447 nan 8.370 nan 0.000 0.509 224 G N 0.680 109.506 108.800 0.043 0.000 2.469 224 G HA2 -0.303 3.661 3.960 0.008 0.000 0.219 224 G HA3 -0.303 3.661 3.960 0.008 0.000 0.219 224 G C 1.682 176.622 174.900 0.067 0.000 1.150 224 G CA 1.334 46.455 45.100 0.035 0.000 0.763 224 G HN 0.399 nan 8.290 nan 0.000 0.561 225 S N -0.135 115.662 115.700 0.160 0.000 2.515 225 S HA 0.106 4.581 4.470 0.008 0.000 0.231 225 S C 1.894 176.638 174.600 0.240 0.000 0.987 225 S CA 1.090 59.481 58.200 0.318 0.000 0.936 225 S CB -0.017 63.370 63.200 0.312 0.000 0.766 225 S HN 0.391 nan 8.310 nan 0.000 0.528 226 K N 1.254 121.639 120.400 -0.027 0.000 2.280 226 K HA 0.052 4.377 4.320 0.008 0.000 0.202 226 K C 2.146 178.626 176.600 -0.200 0.000 1.047 226 K CA 0.874 56.914 56.287 -0.411 0.000 0.942 226 K CB -0.492 31.678 32.500 -0.550 0.000 0.739 226 K HN 0.535 nan 8.250 nan 0.000 0.457 227 A N 0.215 122.956 122.820 -0.132 0.000 2.076 227 A HA -0.140 4.185 4.320 0.008 0.000 0.220 227 A C 1.597 179.056 177.584 -0.209 0.000 1.160 227 A CA 1.101 53.022 52.037 -0.192 0.000 0.653 227 A CB -0.557 18.286 19.000 -0.260 0.000 0.801 227 A HN 0.268 nan 8.150 nan 0.000 0.455 228 F N 0.135 120.055 119.950 -0.049 0.000 2.407 228 F HA 0.059 4.590 4.527 0.007 0.000 0.299 228 F C 1.214 177.073 175.800 0.097 0.000 1.097 228 F CA 0.662 58.652 58.000 -0.016 0.000 1.422 228 F CB -0.102 38.785 39.000 -0.189 0.000 1.067 228 F HN 0.282 nan 8.300 nan 0.000 0.539 229 E N 0.146 120.463 120.200 0.195 0.000 2.480 229 E HA 0.210 4.565 4.350 0.008 0.000 0.258 229 E C 1.290 177.991 176.600 0.169 0.000 0.984 229 E CA 0.780 57.296 56.400 0.193 0.000 0.930 229 E CB 0.163 29.889 29.700 0.043 0.000 0.936 229 E HN 0.451 nan 8.360 nan 0.000 0.466 230 G N 3.459 112.384 108.800 0.208 0.000 2.234 230 G HA2 -0.329 3.636 3.960 0.008 0.000 0.260 230 G HA3 -0.329 3.636 3.960 0.008 0.000 0.260 230 G C 0.251 175.240 174.900 0.148 0.000 0.987 230 G CA 0.414 45.596 45.100 0.138 0.000 0.625 230 G HN 0.598 nan 8.290 nan 0.000 0.532 231 Q N -0.176 119.772 119.800 0.247 0.000 2.417 231 Q HA 0.503 4.848 4.340 0.008 0.000 0.241 231 Q C 0.151 176.261 176.000 0.183 0.000 1.008 231 Q CA -0.169 55.779 55.803 0.241 0.000 0.901 231 Q CB 1.729 30.665 28.738 0.330 0.000 1.259 231 Q HN 0.200 nan 8.270 nan 0.000 0.489 232 V N 1.651 121.618 119.914 0.088 0.000 2.407 232 V HA 0.372 4.497 4.120 0.008 0.000 0.278 232 V C 0.181 176.227 176.094 -0.079 0.000 1.037 232 V CA -0.466 61.810 62.300 -0.040 0.000 0.900 232 V CB 0.998 32.809 31.823 -0.020 0.000 0.983 232 V HN 0.880 nan 8.190 nan 0.000 0.459 233 A N 4.226 126.850 122.820 -0.327 0.000 2.310 233 A HA 0.331 4.656 4.320 0.008 0.000 0.260 233 A C 1.262 178.812 177.584 -0.056 0.000 1.112 233 A CA -0.205 51.658 52.037 -0.289 0.000 0.804 233 A CB 0.156 18.834 19.000 -0.538 0.000 1.081 233 A HN 0.879 nan 8.150 nan 0.000 0.499 234 K N -0.483 119.932 120.400 0.024 0.000 2.442 234 K HA -0.113 4.212 4.320 0.008 0.000 0.198 234 K C 0.353 176.968 176.600 0.025 0.000 1.042 234 K CA 1.376 57.687 56.287 0.039 0.000 0.958 234 K CB 0.016 32.554 32.500 0.063 0.000 0.766 234 K HN 0.814 nan 8.250 nan 0.000 0.474 235 D N -1.658 118.755 120.400 0.023 0.000 2.349 235 D HA 0.037 4.681 4.640 0.008 0.000 0.214 235 D C 1.036 177.332 176.300 -0.006 0.000 1.063 235 D CA 0.740 54.759 54.000 0.031 0.000 0.847 235 D CB 0.441 41.292 40.800 0.084 0.000 0.933 235 D HN 0.251 nan 8.370 nan 0.000 0.513 236 G N 0.502 109.280 108.800 -0.036 0.000 2.217 236 G HA2 -0.299 3.666 3.960 0.008 0.000 0.246 236 G HA3 -0.299 3.666 3.960 0.008 0.000 0.246 236 G C 0.070 174.905 174.900 -0.108 0.000 0.990 236 G CA 0.230 45.295 45.100 -0.058 0.000 0.627 236 G HN 0.593 nan 8.290 nan 0.000 0.522 237 E N 0.827 120.925 120.200 -0.170 0.000 2.283 237 E HA 0.598 4.953 4.350 0.008 0.000 0.271 237 E C 0.281 176.714 176.600 -0.279 0.000 1.031 237 E CA -0.775 55.454 56.400 -0.284 0.000 0.868 237 E CB 0.592 29.926 29.700 -0.611 0.000 1.094 237 E HN 0.292 nan 8.360 nan 0.000 0.401 238 K N 2.137 122.411 120.400 -0.210 0.000 2.118 238 K HA 0.232 4.557 4.320 0.008 0.000 0.264 238 K C -0.717 175.831 176.600 -0.087 0.000 1.000 238 K CA -0.564 55.636 56.287 -0.145 0.000 0.929 238 K CB 0.630 33.114 32.500 -0.027 0.000 1.021 238 K HN 0.308 nan 8.250 nan 0.000 0.463 239 F N 1.115 121.159 119.950 0.157 0.000 2.443 239 F HA 0.081 4.613 4.527 0.009 0.000 0.353 239 F C 1.360 177.257 175.800 0.161 0.000 1.101 239 F CA -0.231 57.880 58.000 0.186 0.000 1.226 239 F CB 0.721 39.843 39.000 0.202 0.000 1.140 239 F HN 0.503 nan 8.300 nan 0.000 0.557 240 T N 0.016 114.784 114.554 0.357 0.000 2.937 240 T HA 0.593 4.948 4.350 0.008 0.000 0.283 240 T C -1.509 173.380 174.700 0.314 0.000 1.012 240 T CA -0.748 61.512 62.100 0.267 0.000 0.997 240 T CB 1.756 70.728 68.868 0.172 0.000 1.136 240 T HN 0.516 nan 8.240 nan 0.000 0.551 241 Y N 0.100 120.465 120.300 0.109 0.000 2.433 241 Y HA 0.509 5.063 4.550 0.007 0.000 0.337 241 Y C -0.914 175.012 175.900 0.044 0.000 1.026 241 Y CA -0.824 57.323 58.100 0.078 0.000 1.037 241 Y CB 2.047 40.554 38.460 0.079 0.000 1.245 241 Y HN 0.930 nan 8.280 nan 0.000 0.443 242 Q N 5.479 124.960 119.800 -0.531 0.000 2.341 242 Q HA 0.240 4.585 4.340 0.008 0.000 0.268 242 Q C 0.174 175.780 176.000 -0.657 0.000 1.013 242 Q CA -0.333 55.233 55.803 -0.394 0.000 0.798 242 Q CB 1.584 30.194 28.738 -0.214 0.000 1.253 242 Q HN 0.959 nan 8.270 nan 0.000 0.457 243 E N 3.464 123.443 120.200 -0.367 0.000 2.285 243 E HA -0.054 4.301 4.350 0.008 0.000 0.194 243 E C -0.358 176.126 176.600 -0.193 0.000 0.997 243 E CA 0.539 56.818 56.400 -0.202 0.000 0.845 243 E CB 0.451 30.209 29.700 0.097 0.000 0.782 243 E HN 0.543 nan 8.360 nan 0.000 0.491 244 N N 1.779 120.363 118.700 -0.194 0.000 2.762 244 N HA 0.236 4.980 4.740 0.008 0.000 0.252 244 N C -2.761 172.617 175.510 -0.219 0.000 1.269 244 N CA -1.173 51.769 53.050 -0.180 0.000 0.799 244 N CB 1.812 40.243 38.487 -0.093 0.000 1.173 244 N HN 0.027 nan 8.380 nan 0.000 0.516 245 P HA 0.021 nan 4.420 nan 0.000 0.268 245 P C -0.396 176.793 177.300 -0.186 0.000 1.205 245 P CA 0.278 63.159 63.100 -0.364 0.000 0.771 245 P CB 0.714 31.886 31.700 -0.880 0.000 0.858 246 E N 1.052 121.205 120.200 -0.078 0.000 2.202 246 E HA 0.656 5.011 4.350 0.008 0.000 0.272 246 E C -0.802 175.805 176.600 0.012 0.000 0.951 246 E CA -1.434 54.953 56.400 -0.023 0.000 0.813 246 E CB 1.268 30.966 29.700 -0.003 0.000 1.151 246 E HN 0.281 nan 8.360 nan 0.000 0.398 247 A N 3.301 126.133 122.820 0.020 0.000 2.376 247 A HA 0.240 4.565 4.320 0.008 0.000 0.298 247 A C 0.278 177.867 177.584 0.009 0.000 1.271 247 A CA -0.399 51.651 52.037 0.023 0.000 0.926 247 A CB -0.371 18.643 19.000 0.024 0.000 1.141 247 A HN 0.791 nan 8.150 nan 0.000 0.539 248 M N 2.604 122.203 119.600 -0.002 0.000 2.371 248 M HA 0.153 4.638 4.480 0.008 0.000 0.246 248 M C 1.615 177.911 176.300 -0.007 0.000 1.103 248 M CA 0.716 56.016 55.300 -0.001 0.000 1.010 248 M CB 0.736 33.335 32.600 -0.001 0.000 1.457 248 M HN 0.730 nan 8.290 nan 0.000 0.486 249 G N 0.273 109.065 108.800 -0.014 0.000 3.088 249 G HA2 0.470 4.435 3.960 0.008 0.000 0.217 249 G HA3 0.470 4.435 3.960 0.008 0.000 0.217 249 G C 0.767 175.660 174.900 -0.011 0.000 1.159 249 G CA 0.325 45.415 45.100 -0.015 0.000 0.760 249 G HN 0.583 nan 8.290 nan 0.000 0.550 250 G N -0.160 108.636 108.800 -0.007 0.000 2.782 250 G HA2 -0.193 3.771 3.960 0.008 0.000 0.228 250 G HA3 -0.193 3.771 3.960 0.008 0.000 0.228 250 G C -0.393 174.490 174.900 -0.028 0.000 1.372 250 G CA -0.362 44.735 45.100 -0.005 0.000 0.862 250 G HN 0.531 nan 8.290 nan 0.000 0.547 251 I N 2.386 122.933 120.570 -0.038 0.000 2.321 251 I HA 0.331 4.506 4.170 0.008 0.000 0.291 251 I C -1.574 174.421 176.117 -0.204 0.000 0.998 251 I CA -1.785 59.446 61.300 -0.116 0.000 1.227 251 I CB 1.582 39.518 38.000 -0.106 0.000 1.368 251 I HN 0.347 nan 8.210 nan 0.000 0.466 252 P HA 0.199 nan 4.420 nan 0.000 0.272 252 P C -1.104 175.966 177.300 -0.383 0.000 1.223 252 P CA -0.073 62.912 63.100 -0.192 0.000 0.784 252 P CB 0.356 31.983 31.700 -0.122 0.000 0.923 253 H N 0.369 119.438 119.070 -0.001 0.000 2.974 253 H HA 0.361 4.922 4.556 0.008 0.000 0.285 253 H C -0.180 175.147 175.328 -0.001 0.000 1.227 253 H CA -0.712 55.336 56.048 -0.001 0.000 1.569 253 H CB 0.456 30.218 29.762 0.000 0.000 1.648 253 H HN 0.346 nan 8.280 nan 0.000 0.521 254 I N 0.437 121.058 120.570 0.084 0.000 2.612 254 I HA 0.256 4.431 4.170 0.008 0.000 0.295 254 I C 0.052 176.201 176.117 0.054 0.000 1.011 254 I CA -0.387 60.944 61.300 0.053 0.000 1.326 254 I CB 0.893 38.905 38.000 0.020 0.000 1.427 254 I HN 0.306 nan 8.210 nan 0.000 0.537 255 K N 6.115 126.536 120.400 0.035 0.000 2.350 255 K HA 0.345 4.669 4.320 0.008 0.000 0.279 255 K C -2.218 174.394 176.600 0.020 0.000 1.027 255 K CA -1.290 55.012 56.287 0.025 0.000 0.969 255 K CB 0.268 32.777 32.500 0.015 0.000 0.954 255 K HN 0.537 nan 8.250 nan 0.000 0.474 256 P HA 0.044 nan 4.420 nan 0.000 0.268 256 P C -0.403 176.901 177.300 0.007 0.000 1.204 256 P CA -0.255 62.855 63.100 0.017 0.000 0.768 256 P CB 0.966 32.677 31.700 0.018 0.000 0.842 257 G N 1.415 110.217 108.800 0.003 0.000 2.616 257 G HA2 0.094 4.058 3.960 0.008 0.000 0.268 257 G HA3 0.094 4.058 3.960 0.008 0.000 0.268 257 G C -0.389 174.500 174.900 -0.018 0.000 1.213 257 G CA -0.415 44.681 45.100 -0.008 0.000 0.926 257 G HN 0.523 nan 8.290 nan 0.000 0.523 258 D N 0.262 120.645 120.400 -0.028 0.000 2.488 258 D HA 0.028 4.673 4.640 0.008 0.000 0.238 258 D C -1.149 175.106 176.300 -0.075 0.000 1.138 258 D CA -1.113 52.861 54.000 -0.042 0.000 0.873 258 D CB 1.504 42.279 40.800 -0.041 0.000 1.183 258 D HN -0.076 nan 8.370 nan 0.000 0.458 259 P HA -0.094 nan 4.420 nan 0.000 0.220 259 P C 1.013 178.119 177.300 -0.323 0.000 1.144 259 P CA 0.975 63.993 63.100 -0.136 0.000 0.800 259 P CB 0.168 31.820 31.700 -0.080 0.000 0.772 260 R N -0.919 119.439 120.500 -0.237 0.000 2.237 260 R HA -0.010 4.335 4.340 0.008 0.000 0.219 260 R C 1.575 177.702 176.300 -0.288 0.000 1.080 260 R CA 0.649 56.591 56.100 -0.263 0.000 0.995 260 R CB -0.509 29.737 30.300 -0.090 0.000 0.875 260 R HN 0.220 nan 8.270 nan 0.000 0.462 261 L N -0.548 120.542 121.223 -0.222 0.000 2.418 261 L HA 0.026 4.371 4.340 0.008 0.000 0.218 261 L C -0.073 176.755 176.870 -0.070 0.000 1.125 261 L CA 1.031 55.819 54.840 -0.088 0.000 0.835 261 L CB -1.084 40.943 42.059 -0.054 0.000 0.953 261 L HN 0.356 nan 8.230 nan 0.000 0.454 262 H N -0.878 118.115 119.070 -0.128 0.000 2.770 262 H HA -0.179 4.381 4.556 0.008 0.000 0.309 262 H C 0.513 175.556 175.328 -0.474 0.000 1.206 262 H CA 0.440 56.261 56.048 -0.379 0.000 1.147 262 H CB -2.486 27.049 29.762 -0.379 0.000 1.422 262 H HN 0.427 nan 8.280 nan 0.000 0.420 263 N N 1.434 120.054 118.700 -0.135 0.000 3.050 263 N HA 0.009 4.753 4.740 0.008 0.000 0.289 263 N C -0.554 175.003 175.510 0.078 0.000 1.209 263 N CA -0.141 52.884 53.050 -0.041 0.000 1.154 263 N CB 0.179 38.665 38.487 -0.002 0.000 1.444 263 N HN 0.536 nan 8.380 nan 0.000 0.529 264 H N 1.221 120.316 119.070 0.041 0.000 3.004 264 H HA 0.061 4.622 4.556 0.008 0.000 0.267 264 H C 0.389 175.729 175.328 0.022 0.000 1.165 264 H CA -0.114 55.952 56.048 0.031 0.000 1.450 264 H CB 0.657 30.444 29.762 0.040 0.000 1.488 264 H HN 0.443 nan 8.280 nan 0.000 0.478 265 Q N 2.862 122.742 119.800 0.134 0.000 2.139 265 Q HA 0.199 4.544 4.340 0.008 0.000 0.219 265 Q C 0.913 176.945 176.000 0.053 0.000 0.805 265 Q CA -0.077 55.771 55.803 0.075 0.000 1.024 265 Q CB 1.692 30.463 28.738 0.056 0.000 1.163 265 Q HN 0.935 nan 8.270 nan 0.000 0.485 266 G N 0.000 108.830 108.800 0.049 0.000 5.446 266 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 266 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 266 G CA 0.000 45.114 45.100 0.024 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925