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 1czm_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASPDWGYDDK NGPEQWSKLY PIANGNNQSP VDIKTSETKH DTSLKPISVS DATA SEQUENCE YNPATAKEII NVGHSFHVNF EDNDNRSVLK GGPFSDSYRL FQFHFHWGST DATA SEQUENCE NEHGSEHTVD GVKYSAELHV AHWNSAKYSS LAEAASKADG LAVIGVLMKV DATA SEQUENCE GEANPKLQKV LDALQAIKTK GKRAPFTNFD PSTLLPSSLD FWTYPGSLTH DATA SEQUENCE PPLYESVTWI ICKESISVSS EQLAQFRSLL SNVEGDNAVP MQHNNRPTQP DATA SEQUENCE LKGRTVRASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.622 177.584 0.064 0.000 1.274 1 A CA 0.000 52.084 52.037 0.079 0.000 0.836 1 A CB 0.000 19.032 19.000 0.054 0.000 0.831 2 S N -1.498 114.229 115.700 0.044 0.000 3.614 2 S HA -0.098 4.370 4.470 -0.003 0.000 0.360 2 S C -2.153 172.477 174.600 0.049 0.000 1.023 2 S CA 0.845 59.062 58.200 0.028 0.000 1.114 2 S CB -2.353 60.857 63.200 0.016 0.000 0.907 2 S HN 1.187 nan 8.310 nan 0.000 0.470 3 P HA 0.577 nan 4.420 nan 0.000 0.282 3 P C -0.522 176.780 177.300 0.003 0.000 1.274 3 P CA 0.128 63.307 63.100 0.131 0.000 0.770 3 P CB 0.948 32.770 31.700 0.204 0.000 0.867 4 D N 4.210 124.651 120.400 0.068 0.000 2.513 4 D HA 0.218 4.857 4.640 -0.003 0.000 0.295 4 D C -1.246 175.129 176.300 0.125 0.000 1.202 4 D CA -0.594 53.409 54.000 0.005 0.000 0.849 4 D CB 0.356 41.165 40.800 0.015 0.000 1.116 4 D HN 0.302 nan 8.370 nan 0.000 0.502 5 W N 1.984 123.279 121.300 -0.007 0.000 2.819 5 W HA 0.804 5.462 4.660 -0.003 0.000 0.337 5 W C -0.615 175.867 176.519 -0.063 0.000 1.077 5 W CA -1.127 56.196 57.345 -0.036 0.000 1.226 5 W CB 1.070 30.334 29.460 -0.327 0.000 1.419 5 W HN 0.225 nan 8.180 nan 0.000 0.502 6 G N 1.274 110.175 108.800 0.170 0.000 2.664 6 G HA2 0.416 4.374 3.960 -0.003 0.000 0.303 6 G HA3 0.416 4.374 3.960 -0.003 0.000 0.303 6 G C -2.015 172.941 174.900 0.093 0.000 1.243 6 G CA -0.632 44.417 45.100 -0.085 0.000 0.826 6 G HN 0.440 nan 8.290 nan 0.000 0.498 7 Y N 0.734 121.178 120.300 0.240 0.000 2.612 7 Y HA 0.345 4.893 4.550 -0.003 0.000 0.250 7 Y C 0.635 176.686 175.900 0.250 0.000 1.175 7 Y CA -0.788 57.480 58.100 0.279 0.000 1.205 7 Y CB 0.676 39.299 38.460 0.270 0.000 1.201 7 Y HN 0.197 nan 8.280 nan 0.000 0.532 8 D N 0.441 120.996 120.400 0.257 0.000 2.398 8 D HA -0.021 4.617 4.640 -0.003 0.000 0.247 8 D C 0.413 176.800 176.300 0.144 0.000 1.227 8 D CA 0.297 54.414 54.000 0.196 0.000 0.980 8 D CB 0.964 41.838 40.800 0.124 0.000 1.106 8 D HN 0.213 nan 8.370 nan 0.000 0.493 9 D N -0.230 120.236 120.400 0.111 0.000 2.263 9 D HA -0.123 4.515 4.640 -0.003 0.000 0.208 9 D C 1.480 177.813 176.300 0.055 0.000 0.971 9 D CA 1.162 55.202 54.000 0.067 0.000 0.867 9 D CB 0.292 41.124 40.800 0.053 0.000 0.929 9 D HN 0.114 nan 8.370 nan 0.000 0.492 10 K N -0.131 120.310 120.400 0.068 0.000 2.335 10 K HA 0.059 4.377 4.320 -0.003 0.000 0.195 10 K C 0.599 177.253 176.600 0.089 0.000 1.058 10 K CA 0.388 56.713 56.287 0.064 0.000 0.988 10 K CB 0.468 33.001 32.500 0.056 0.000 0.880 10 K HN 0.102 nan 8.250 nan 0.000 0.513 11 N N -1.211 117.562 118.700 0.122 0.000 2.170 11 N HA 0.135 4.873 4.740 -0.003 0.000 0.222 11 N C 0.396 176.088 175.510 0.303 0.000 1.218 11 N CA -0.247 52.925 53.050 0.203 0.000 0.889 11 N CB 0.276 38.867 38.487 0.173 0.000 1.083 11 N HN 0.033 nan 8.380 nan 0.000 0.520 12 G N 1.226 110.107 108.800 0.136 0.000 2.684 12 G HA2 0.218 4.176 3.960 -0.003 0.000 0.255 12 G HA3 0.218 4.176 3.960 -0.003 0.000 0.255 12 G C -1.391 173.134 174.900 -0.624 0.000 1.219 12 G CA -0.982 44.087 45.100 -0.052 0.000 0.901 12 G HN -0.034 nan 8.290 nan 0.000 0.548 13 P HA -0.138 nan 4.420 nan 0.000 0.218 13 P C 1.392 178.208 177.300 -0.806 0.000 1.152 13 P CA 1.210 63.392 63.100 -1.530 0.000 0.857 13 P CB 0.234 31.408 31.700 -0.877 0.000 0.787 14 E N -1.054 118.900 120.200 -0.410 0.000 2.502 14 E HA -0.037 4.311 4.350 -0.003 0.000 0.194 14 E C 1.476 178.012 176.600 -0.107 0.000 1.062 14 E CA 0.608 56.887 56.400 -0.202 0.000 0.867 14 E CB -0.110 29.516 29.700 -0.124 0.000 0.888 14 E HN 0.503 nan 8.360 nan 0.000 0.510 15 Q N -1.291 118.456 119.800 -0.089 0.000 2.316 15 Q HA 0.020 4.359 4.340 -0.003 0.000 0.235 15 Q C 1.530 177.664 176.000 0.224 0.000 0.863 15 Q CA -0.156 55.685 55.803 0.063 0.000 0.939 15 Q CB 0.113 28.910 28.738 0.100 0.000 1.108 15 Q HN 0.293 nan 8.270 nan 0.000 0.522 16 W N 2.394 123.730 121.300 0.060 0.000 2.321 16 W HA -0.193 4.465 4.660 -0.003 0.000 0.306 16 W C 2.481 179.074 176.519 0.122 0.000 1.217 16 W CA 1.703 59.114 57.345 0.111 0.000 1.257 16 W CB -1.372 28.102 29.460 0.023 0.000 1.145 16 W HN 0.223 nan 8.180 nan 0.000 0.509 17 S N 0.057 115.928 115.700 0.285 0.000 2.419 17 S HA -0.213 4.255 4.470 -0.003 0.000 0.235 17 S C 1.710 176.372 174.600 0.103 0.000 1.019 17 S CA 1.437 59.738 58.200 0.168 0.000 0.982 17 S CB -0.583 62.678 63.200 0.103 0.000 0.789 17 S HN 0.323 nan 8.310 nan 0.000 0.490 18 K N 0.715 121.175 120.400 0.099 0.000 2.152 18 K HA 0.014 4.332 4.320 -0.003 0.000 0.206 18 K C 1.686 178.279 176.600 -0.012 0.000 1.048 18 K CA 1.676 57.990 56.287 0.045 0.000 0.933 18 K CB -0.295 32.238 32.500 0.054 0.000 0.721 18 K HN 0.460 nan 8.250 nan 0.000 0.447 19 L N -1.855 119.344 121.223 -0.040 0.000 2.642 19 L HA 0.114 4.453 4.340 -0.003 0.000 0.233 19 L C -0.073 176.456 176.870 -0.567 0.000 1.077 19 L CA -0.115 54.545 54.840 -0.300 0.000 0.879 19 L CB 0.498 42.368 42.059 -0.314 0.000 1.151 19 L HN 0.004 nan 8.230 nan 0.000 0.495 20 Y N -0.486 119.809 120.300 -0.009 0.000 2.787 20 Y HA 0.335 4.883 4.550 -0.003 0.000 0.352 20 Y C -1.880 174.020 175.900 -0.001 0.000 1.027 20 Y CA -2.165 55.906 58.100 -0.048 0.000 1.219 20 Y CB 0.379 38.750 38.460 -0.148 0.000 1.110 20 Y HN -0.125 nan 8.280 nan 0.000 0.614 21 P HA -0.211 nan 4.420 nan 0.000 0.220 21 P C 1.640 178.989 177.300 0.082 0.000 1.144 21 P CA 1.175 64.317 63.100 0.069 0.000 0.800 21 P CB 0.388 32.109 31.700 0.035 0.000 0.772 22 I N -0.338 120.289 120.570 0.095 0.000 2.756 22 I HA -0.100 4.068 4.170 -0.003 0.000 0.262 22 I C 1.956 178.122 176.117 0.081 0.000 1.225 22 I CA 0.368 61.717 61.300 0.082 0.000 1.472 22 I CB -1.046 37.003 38.000 0.082 0.000 1.094 22 I HN -0.152 nan 8.210 nan 0.000 0.454 23 A N 0.104 122.989 122.820 0.109 0.000 2.032 23 A HA -0.235 4.083 4.320 -0.003 0.000 0.221 23 A C 1.801 179.438 177.584 0.087 0.000 1.165 23 A CA 2.122 54.235 52.037 0.125 0.000 0.645 23 A CB -1.045 18.080 19.000 0.208 0.000 0.807 23 A HN 0.650 nan 8.150 nan 0.000 0.453 24 N N -0.585 118.158 118.700 0.071 0.000 2.251 24 N HA 0.311 5.049 4.740 -0.003 0.000 0.217 24 N C 0.809 176.346 175.510 0.045 0.000 1.124 24 N CA 0.125 53.204 53.050 0.048 0.000 0.843 24 N CB 0.519 39.029 38.487 0.039 0.000 1.024 24 N HN 0.441 nan 8.380 nan 0.000 0.501 25 G N 0.322 109.155 108.800 0.055 0.000 2.712 25 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.258 25 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.258 25 G C 0.744 175.675 174.900 0.053 0.000 1.241 25 G CA -0.338 44.796 45.100 0.056 0.000 0.923 25 G HN 0.241 nan 8.290 nan 0.000 0.548 26 N N -0.465 118.269 118.700 0.056 0.000 2.353 26 N HA -0.020 4.718 4.740 -0.003 0.000 0.185 26 N C 0.177 175.733 175.510 0.076 0.000 1.098 26 N CA 0.343 53.427 53.050 0.055 0.000 0.872 26 N CB 0.351 38.868 38.487 0.050 0.000 0.970 26 N HN 0.444 nan 8.380 nan 0.000 0.467 27 N N 0.394 119.151 118.700 0.094 0.000 2.571 27 N HA 0.106 4.844 4.740 -0.003 0.000 0.298 27 N C -0.896 174.709 175.510 0.158 0.000 1.671 27 N CA -0.234 52.897 53.050 0.135 0.000 0.900 27 N CB 0.742 39.310 38.487 0.135 0.000 1.365 27 N HN -0.085 nan 8.380 nan 0.000 0.493 28 Q N 0.348 120.222 119.800 0.124 0.000 2.293 28 Q HA 0.428 4.766 4.340 -0.003 0.000 0.251 28 Q C -0.224 175.846 176.000 0.118 0.000 0.930 28 Q CA 0.196 56.065 55.803 0.111 0.000 0.893 28 Q CB 1.590 30.368 28.738 0.067 0.000 1.215 28 Q HN 0.186 nan 8.270 nan 0.000 0.425 29 S N 2.824 118.589 115.700 0.108 0.000 2.607 29 S HA 0.650 5.118 4.470 -0.003 0.000 0.303 29 S C -2.261 172.276 174.600 -0.105 0.000 1.086 29 S CA -1.136 57.072 58.200 0.013 0.000 0.995 29 S CB 1.930 65.157 63.200 0.045 0.000 1.084 29 S HN 0.456 nan 8.310 nan 0.000 0.507 30 P HA 0.484 nan 4.420 nan 0.000 0.293 30 P C -0.914 176.146 177.300 -0.399 0.000 1.304 30 P CA -0.397 62.308 63.100 -0.658 0.000 0.767 30 P CB 0.618 31.739 31.700 -0.965 0.000 1.247 31 V N -4.261 115.395 119.914 -0.430 0.000 3.181 31 V HA 0.597 4.715 4.120 -0.003 0.000 0.308 31 V C -1.126 174.825 176.094 -0.238 0.000 1.214 31 V CA -1.023 61.092 62.300 -0.309 0.000 1.053 31 V CB 1.569 33.125 31.823 -0.445 0.000 1.069 31 V HN 0.445 nan 8.190 nan 0.000 0.441 32 D N 0.757 121.032 120.400 -0.209 0.000 2.198 32 D HA 0.481 5.119 4.640 -0.003 0.000 0.245 32 D C -0.441 175.722 176.300 -0.227 0.000 1.079 32 D CA -0.345 53.553 54.000 -0.170 0.000 0.854 32 D CB 1.234 41.957 40.800 -0.127 0.000 1.148 32 D HN 0.688 nan 8.370 nan 0.000 0.456 33 I N 4.104 124.516 120.570 -0.264 0.000 2.287 33 I HA 0.146 4.314 4.170 -0.003 0.000 0.290 33 I C 0.158 176.077 176.117 -0.331 0.000 1.069 33 I CA -0.520 60.546 61.300 -0.391 0.000 1.237 33 I CB 0.552 38.165 38.000 -0.645 0.000 1.418 33 I HN 0.180 nan 8.210 nan 0.000 0.481 34 K N 4.292 124.543 120.400 -0.247 0.000 2.250 34 K HA 0.125 4.443 4.320 -0.003 0.000 0.280 34 K C 1.377 177.888 176.600 -0.148 0.000 1.098 34 K CA -0.173 56.019 56.287 -0.159 0.000 0.916 34 K CB 0.749 33.181 32.500 -0.113 0.000 1.209 34 K HN 0.615 nan 8.250 nan 0.000 0.461 35 T N -1.954 112.532 114.554 -0.113 0.000 3.051 35 T HA -0.164 4.184 4.350 -0.003 0.000 0.269 35 T C 1.813 176.519 174.700 0.009 0.000 1.127 35 T CA 1.397 63.488 62.100 -0.016 0.000 1.107 35 T CB -0.052 68.877 68.868 0.102 0.000 0.898 35 T HN 0.408 nan 8.240 nan 0.000 0.517 36 S N 1.066 116.757 115.700 -0.015 0.000 2.478 36 S HA 0.091 4.559 4.470 -0.003 0.000 0.222 36 S C 1.609 176.198 174.600 -0.019 0.000 1.008 36 S CA 0.068 58.264 58.200 -0.008 0.000 0.928 36 S CB -0.214 62.981 63.200 -0.008 0.000 0.781 36 S HN 0.691 nan 8.310 nan 0.000 0.518 37 E N 1.905 122.084 120.200 -0.036 0.000 2.501 37 E HA 0.115 4.463 4.350 -0.003 0.000 0.201 37 E C 0.193 176.772 176.600 -0.035 0.000 1.016 37 E CA 0.126 56.504 56.400 -0.037 0.000 0.920 37 E CB 0.758 30.430 29.700 -0.047 0.000 1.023 37 E HN 0.730 nan 8.360 nan 0.000 0.474 38 T N 0.664 115.199 114.554 -0.032 0.000 2.813 38 T HA 0.260 4.608 4.350 -0.003 0.000 0.297 38 T C 0.069 174.767 174.700 -0.004 0.000 1.036 38 T CA -0.725 61.371 62.100 -0.007 0.000 1.044 38 T CB 1.049 69.949 68.868 0.053 0.000 0.993 38 T HN 0.021 nan 8.240 nan 0.000 0.535 39 K N 0.010 120.416 120.400 0.011 0.000 2.426 39 K HA 0.415 4.733 4.320 -0.003 0.000 0.254 39 K C -0.929 175.682 176.600 0.018 0.000 0.936 39 K CA -0.972 55.320 56.287 0.008 0.000 0.801 39 K CB 1.049 33.553 32.500 0.007 0.000 1.139 39 K HN 0.701 nan 8.250 nan 0.000 0.424 40 H N 2.165 121.167 119.070 -0.113 0.000 2.955 40 H HA 0.140 4.695 4.556 -0.002 0.000 0.290 40 H C -1.167 174.100 175.328 -0.101 0.000 1.047 40 H CA -0.087 55.872 56.048 -0.149 0.000 1.484 40 H CB 0.580 30.253 29.762 -0.148 0.000 1.501 40 H HN 0.746 nan 8.280 nan 0.000 0.521 41 D N 3.480 123.836 120.400 -0.072 0.000 2.349 41 D HA 0.034 4.672 4.640 -0.003 0.000 0.232 41 D C 0.692 176.844 176.300 -0.246 0.000 1.071 41 D CA -0.284 53.620 54.000 -0.159 0.000 0.832 41 D CB 1.076 41.835 40.800 -0.068 0.000 1.086 41 D HN 0.727 nan 8.370 nan 0.000 0.504 42 T N -0.211 114.134 114.554 -0.347 0.000 3.148 42 T HA -0.050 4.298 4.350 -0.003 0.000 0.253 42 T C 1.400 176.033 174.700 -0.111 0.000 1.134 42 T CA 0.499 62.440 62.100 -0.266 0.000 1.051 42 T CB -0.106 68.594 68.868 -0.280 0.000 0.959 42 T HN 0.230 nan 8.240 nan 0.000 0.525 43 S N 0.720 116.369 115.700 -0.085 0.000 2.524 43 S HA 0.306 4.774 4.470 -0.003 0.000 0.216 43 S C 0.753 175.344 174.600 -0.014 0.000 0.987 43 S CA -0.543 57.632 58.200 -0.041 0.000 0.909 43 S CB -0.568 62.611 63.200 -0.035 0.000 0.781 43 S HN 0.485 nan 8.310 nan 0.000 0.521 44 L N 2.636 123.851 121.223 -0.012 0.000 2.559 44 L HA 0.133 4.471 4.340 -0.003 0.000 0.274 44 L C 0.406 177.314 176.870 0.064 0.000 1.205 44 L CA 0.254 55.117 54.840 0.038 0.000 0.907 44 L CB 0.296 42.357 42.059 0.002 0.000 1.153 44 L HN 0.231 nan 8.230 nan 0.000 0.490 45 K N 4.649 125.108 120.400 0.099 0.000 2.109 45 K HA 0.447 4.766 4.320 -0.003 0.000 0.243 45 K C -2.375 174.323 176.600 0.164 0.000 1.006 45 K CA -1.739 54.604 56.287 0.092 0.000 0.917 45 K CB 0.436 32.974 32.500 0.062 0.000 1.081 45 K HN 0.286 nan 8.250 nan 0.000 0.468 46 P HA 0.115 nan 4.420 nan 0.000 0.281 46 P C -0.454 176.895 177.300 0.083 0.000 1.252 46 P CA -0.265 62.916 63.100 0.135 0.000 0.778 46 P CB 0.418 32.157 31.700 0.066 0.000 0.895 47 I N 2.091 122.700 120.570 0.066 0.000 2.692 47 I HA 0.072 4.240 4.170 -0.003 0.000 0.284 47 I C 0.838 176.910 176.117 -0.074 0.000 1.159 47 I CA 0.865 62.118 61.300 -0.078 0.000 1.423 47 I CB 0.484 38.323 38.000 -0.269 0.000 1.380 47 I HN 0.363 nan 8.210 nan 0.000 0.580 48 S N 6.834 122.474 115.700 -0.100 0.000 2.647 48 S HA 0.628 5.096 4.470 -0.003 0.000 0.300 48 S C -0.839 173.639 174.600 -0.204 0.000 1.129 48 S CA -0.639 57.485 58.200 -0.127 0.000 1.029 48 S CB 1.204 64.350 63.200 -0.089 0.000 1.007 48 S HN 0.385 nan 8.310 nan 0.000 0.484 49 V N 2.137 121.874 119.914 -0.296 0.000 2.513 49 V HA 0.920 5.038 4.120 -0.003 0.000 0.299 49 V C 0.026 175.779 176.094 -0.568 0.000 1.035 49 V CA -0.604 61.370 62.300 -0.544 0.000 0.889 49 V CB 1.427 32.811 31.823 -0.732 0.000 0.988 49 V HN 0.833 nan 8.190 nan 0.000 0.440 50 S N 3.258 118.606 115.700 -0.587 0.000 2.461 50 S HA 0.609 5.077 4.470 -0.003 0.000 0.216 50 S C -1.465 173.049 174.600 -0.142 0.000 1.201 50 S CA -0.391 57.619 58.200 -0.317 0.000 1.171 50 S CB 0.075 63.181 63.200 -0.158 0.000 1.169 50 S HN 0.651 nan 8.310 nan 0.000 0.456 51 Y N 2.538 122.812 120.300 -0.042 0.000 2.342 51 Y HA 0.514 5.062 4.550 -0.002 0.000 0.334 51 Y C 0.595 176.505 175.900 0.017 0.000 1.067 51 Y CA -1.809 56.274 58.100 -0.029 0.000 1.128 51 Y CB 0.763 39.178 38.460 -0.073 0.000 1.200 51 Y HN 0.510 nan 8.280 nan 0.000 0.464 52 N N 4.444 123.288 118.700 0.240 0.000 2.425 52 N HA 0.256 4.994 4.740 -0.003 0.000 0.268 52 N C -2.268 173.382 175.510 0.233 0.000 0.991 52 N CA -2.243 50.914 53.050 0.179 0.000 0.931 52 N CB 1.965 40.535 38.487 0.140 0.000 1.130 52 N HN 0.221 nan 8.380 nan 0.000 0.493 53 P HA -0.034 nan 4.420 nan 0.000 0.220 53 P C 0.690 178.101 177.300 0.185 0.000 1.148 53 P CA 0.875 64.099 63.100 0.207 0.000 0.803 53 P CB 0.211 31.983 31.700 0.121 0.000 0.782 54 A N -0.435 122.470 122.820 0.141 0.000 2.216 54 A HA -0.091 4.227 4.320 -0.003 0.000 0.214 54 A C 1.972 179.627 177.584 0.119 0.000 1.160 54 A CA 1.798 53.897 52.037 0.104 0.000 0.725 54 A CB -1.563 17.485 19.000 0.081 0.000 0.784 54 A HN 0.345 nan 8.150 nan 0.000 0.472 55 T N -3.099 111.570 114.554 0.191 0.000 3.081 55 T HA 0.512 4.860 4.350 -0.003 0.000 0.250 55 T C 0.787 175.560 174.700 0.121 0.000 1.100 55 T CA 0.444 62.680 62.100 0.227 0.000 1.038 55 T CB -0.375 68.692 68.868 0.331 0.000 0.962 55 T HN 0.550 nan 8.240 nan 0.000 0.516 56 A N 1.875 124.669 122.820 -0.043 0.000 2.462 56 A HA 0.545 4.864 4.320 -0.003 0.000 0.243 56 A C 1.351 178.792 177.584 -0.237 0.000 1.076 56 A CA -0.277 51.415 52.037 -0.575 0.000 0.773 56 A CB 0.429 19.263 19.000 -0.277 0.000 1.010 56 A HN 0.494 nan 8.150 nan 0.000 0.493 57 K N 1.034 121.296 120.400 -0.229 0.000 2.585 57 K HA 0.152 4.470 4.320 -0.003 0.000 0.198 57 K C -0.010 176.600 176.600 0.016 0.000 1.403 57 K CA 1.127 57.386 56.287 -0.047 0.000 1.021 57 K CB 0.353 32.848 32.500 -0.008 0.000 1.558 57 K HN 0.865 nan 8.250 nan 0.000 0.524 58 E N 0.321 120.526 120.200 0.007 0.000 2.430 58 E HA 0.505 4.853 4.350 -0.003 0.000 0.279 58 E C -1.441 175.146 176.600 -0.021 0.000 1.003 58 E CA -1.009 55.417 56.400 0.044 0.000 0.801 58 E CB 1.990 31.709 29.700 0.031 0.000 1.313 58 E HN 0.137 nan 8.360 nan 0.000 0.459 59 I N 1.952 122.505 120.570 -0.029 0.000 2.465 59 I HA 0.608 4.776 4.170 -0.003 0.000 0.291 59 I C -1.329 174.769 176.117 -0.032 0.000 1.014 59 I CA -1.079 60.159 61.300 -0.104 0.000 1.093 59 I CB 1.202 39.073 38.000 -0.215 0.000 1.267 59 I HN 0.686 nan 8.210 nan 0.000 0.431 60 I N 7.031 127.592 120.570 -0.014 0.000 2.802 60 I HA 0.368 4.536 4.170 -0.003 0.000 0.298 60 I C -1.525 174.559 176.117 -0.055 0.000 1.176 60 I CA -0.745 60.537 61.300 -0.030 0.000 1.025 60 I CB 2.130 40.116 38.000 -0.023 0.000 1.243 60 I HN 0.542 nan 8.210 nan 0.000 0.424 61 N N 5.878 124.537 118.700 -0.068 0.000 2.414 61 N HA 0.177 4.915 4.740 -0.003 0.000 0.256 61 N C 0.266 175.671 175.510 -0.176 0.000 1.029 61 N CA -0.229 52.767 53.050 -0.090 0.000 0.948 61 N CB 1.646 40.098 38.487 -0.059 0.000 1.102 61 N HN 0.530 nan 8.380 nan 0.000 0.496 62 V N 1.675 121.395 119.914 -0.322 0.000 3.596 62 V HA 0.437 4.555 4.120 -0.003 0.000 0.289 62 V C 1.293 177.159 176.094 -0.380 0.000 1.336 62 V CA 0.674 62.733 62.300 -0.401 0.000 1.137 62 V CB -0.420 31.015 31.823 -0.646 0.000 0.966 62 V HN 0.769 nan 8.190 nan 0.000 0.428 63 G N 2.276 110.908 108.800 -0.279 0.000 3.079 63 G HA2 -0.398 3.560 3.960 -0.003 0.000 0.214 63 G HA3 -0.398 3.560 3.960 -0.003 0.000 0.214 63 G C 0.777 175.563 174.900 -0.189 0.000 1.335 63 G CA 1.116 46.098 45.100 -0.196 0.000 0.822 63 G HN 1.066 nan 8.290 nan 0.000 0.545 64 H N 0.361 119.322 119.070 -0.182 0.000 2.553 64 H HA 0.697 5.251 4.556 -0.003 0.000 0.265 64 H C 1.026 176.263 175.328 -0.152 0.000 0.964 64 H CA 1.443 57.405 56.048 -0.144 0.000 1.156 64 H CB 0.274 29.950 29.762 -0.142 0.000 1.411 64 H HN 1.048 nan 8.280 nan 0.000 0.558 65 S N -0.562 114.848 115.700 -0.483 0.000 2.654 65 S HA 0.418 4.886 4.470 -0.003 0.000 0.267 65 S C -2.017 172.447 174.600 -0.227 0.000 1.151 65 S CA -0.584 57.445 58.200 -0.285 0.000 0.873 65 S CB -0.126 62.849 63.200 -0.376 0.000 1.181 65 S HN 0.424 nan 8.310 nan 0.000 0.489 66 F N 0.464 120.301 119.950 -0.188 0.000 2.565 66 F HA 0.848 5.373 4.527 -0.003 0.000 0.313 66 F C -0.771 174.975 175.800 -0.091 0.000 1.091 66 F CA -0.674 57.201 58.000 -0.208 0.000 0.915 66 F CB 0.994 39.924 39.000 -0.116 0.000 1.208 66 F HN 0.692 nan 8.300 nan 0.000 0.453 67 H N 1.237 120.234 119.070 -0.122 0.000 2.572 67 H HA 0.702 5.256 4.556 -0.003 0.000 0.359 67 H C -1.288 173.896 175.328 -0.241 0.000 1.134 67 H CA -1.494 54.422 56.048 -0.220 0.000 1.187 67 H CB 2.624 32.324 29.762 -0.104 0.000 1.597 67 H HN 0.599 nan 8.280 nan 0.000 0.524 68 V N 3.679 123.389 119.914 -0.340 0.000 2.328 68 V HA 0.127 4.245 4.120 -0.003 0.000 0.278 68 V C -0.275 175.714 176.094 -0.175 0.000 1.021 68 V CA -0.815 61.185 62.300 -0.501 0.000 0.838 68 V CB 0.673 31.807 31.823 -1.147 0.000 0.999 68 V HN 0.711 nan 8.190 nan 0.000 0.447 69 N N 3.867 122.530 118.700 -0.062 0.000 2.473 69 N HA 0.603 5.341 4.740 -0.003 0.000 0.291 69 N C -0.878 174.635 175.510 0.005 0.000 1.083 69 N CA -0.220 52.885 53.050 0.092 0.000 0.951 69 N CB 1.661 40.218 38.487 0.117 0.000 1.164 69 N HN 0.386 nan 8.380 nan 0.000 0.480 70 F N 0.113 120.133 119.950 0.115 0.000 2.538 70 F HA 0.289 4.814 4.527 -0.002 0.000 0.325 70 F C 0.936 176.830 175.800 0.157 0.000 1.066 70 F CA -0.845 57.236 58.000 0.134 0.000 0.946 70 F CB 1.282 40.337 39.000 0.092 0.000 1.199 70 F HN 0.261 nan 8.300 nan 0.000 0.473 71 E N 1.485 121.855 120.200 0.285 0.000 2.217 71 E HA 0.082 4.430 4.350 -0.003 0.000 0.279 71 E C -0.782 175.971 176.600 0.256 0.000 1.068 71 E CA -0.063 56.469 56.400 0.219 0.000 0.882 71 E CB 0.318 30.112 29.700 0.158 0.000 1.039 71 E HN 0.406 nan 8.360 nan 0.000 0.418 72 D N 3.507 124.067 120.400 0.267 0.000 3.068 72 D HA -0.022 4.616 4.640 -0.003 0.000 0.327 72 D C 0.077 176.529 176.300 0.254 0.000 1.361 72 D CA -0.315 53.860 54.000 0.292 0.000 0.877 72 D CB -0.210 40.887 40.800 0.495 0.000 1.088 72 D HN 0.424 nan 8.370 nan 0.000 0.489 73 N N -0.461 118.343 118.700 0.172 0.000 2.322 73 N HA 0.000 4.738 4.740 -0.003 0.000 0.181 73 N C -0.487 175.084 175.510 0.101 0.000 1.088 73 N CA -0.033 53.102 53.050 0.143 0.000 0.885 73 N CB 0.601 39.154 38.487 0.111 0.000 1.013 73 N HN 0.011 nan 8.380 nan 0.000 0.472 74 D N 0.184 120.632 120.400 0.081 0.000 2.553 74 D HA 0.305 4.943 4.640 -0.003 0.000 0.249 74 D C -0.155 176.146 176.300 0.002 0.000 1.062 74 D CA -0.579 53.445 54.000 0.041 0.000 1.085 74 D CB 0.704 41.534 40.800 0.049 0.000 1.350 74 D HN -0.140 nan 8.370 nan 0.000 0.575 75 N N -0.009 118.681 118.700 -0.017 0.000 2.279 75 N HA 0.103 4.841 4.740 -0.003 0.000 0.226 75 N C 1.047 176.555 175.510 -0.004 0.000 1.126 75 N CA -0.023 53.000 53.050 -0.046 0.000 0.846 75 N CB 0.454 38.899 38.487 -0.070 0.000 1.050 75 N HN 0.184 nan 8.380 nan 0.000 0.502 76 R N -0.095 120.424 120.500 0.031 0.000 2.152 76 R HA 0.098 4.436 4.340 -0.003 0.000 0.232 76 R C -0.194 176.157 176.300 0.085 0.000 1.117 76 R CA 0.827 56.962 56.100 0.058 0.000 0.981 76 R CB 0.237 30.585 30.300 0.079 0.000 0.870 76 R HN -0.055 nan 8.270 nan 0.000 0.451 77 S N 0.228 115.991 115.700 0.105 0.000 2.756 77 S HA 0.397 4.865 4.470 -0.003 0.000 0.303 77 S C -0.813 173.888 174.600 0.169 0.000 1.135 77 S CA -0.800 57.514 58.200 0.191 0.000 1.066 77 S CB 1.819 65.134 63.200 0.192 0.000 1.008 77 S HN 0.138 nan 8.310 nan 0.000 0.482 78 V N 1.274 121.285 119.914 0.161 0.000 3.188 78 V HA 0.873 4.991 4.120 -0.003 0.000 0.305 78 V C -1.500 174.585 176.094 -0.016 0.000 1.232 78 V CA -1.192 61.154 62.300 0.075 0.000 1.043 78 V CB 1.894 33.697 31.823 -0.034 0.000 1.068 78 V HN 0.653 nan 8.190 nan 0.000 0.439 79 L N 2.195 123.360 121.223 -0.096 0.000 2.362 79 L HA 0.912 5.251 4.340 -0.003 0.000 0.275 79 L C -0.442 176.321 176.870 -0.178 0.000 0.998 79 L CA -0.026 54.671 54.840 -0.239 0.000 0.820 79 L CB 1.626 43.350 42.059 -0.558 0.000 1.270 79 L HN 1.039 nan 8.230 nan 0.000 0.415 80 K N 3.012 123.340 120.400 -0.120 0.000 2.469 80 K HA 0.941 5.260 4.320 -0.003 0.000 0.268 80 K C -0.022 176.601 176.600 0.040 0.000 1.027 80 K CA -0.714 55.564 56.287 -0.015 0.000 0.893 80 K CB 1.249 33.737 32.500 -0.020 0.000 1.460 80 K HN 0.964 nan 8.250 nan 0.000 0.449 81 G N -0.297 108.569 108.800 0.111 0.000 2.525 81 G HA2 0.076 4.035 3.960 -0.003 0.000 0.248 81 G HA3 0.076 4.035 3.960 -0.003 0.000 0.248 81 G C 0.583 175.545 174.900 0.103 0.000 1.238 81 G CA 0.381 45.536 45.100 0.092 0.000 0.926 81 G HN 1.606 nan 8.290 nan 0.000 0.574 82 G N -0.355 108.475 108.800 0.050 0.000 2.611 82 G HA2 -0.068 3.891 3.960 -0.003 0.000 0.301 82 G HA3 -0.068 3.891 3.960 -0.003 0.000 0.301 82 G C -0.464 174.398 174.900 -0.064 0.000 1.233 82 G CA 1.828 46.931 45.100 0.005 0.000 0.993 82 G HN 1.581 nan 8.290 nan 0.000 0.553 83 P HA 0.321 nan 4.420 nan 0.000 0.261 83 P C -0.239 176.801 177.300 -0.433 0.000 1.352 83 P CA 0.115 62.969 63.100 -0.410 0.000 0.891 83 P CB -0.075 31.287 31.700 -0.564 0.000 1.383 84 F N -0.339 119.617 119.950 0.009 0.000 2.425 84 F HA 0.352 4.876 4.527 -0.005 0.000 0.331 84 F C 1.764 177.590 175.800 0.043 0.000 1.085 84 F CA -0.575 57.451 58.000 0.045 0.000 1.028 84 F CB 0.933 39.974 39.000 0.067 0.000 1.177 84 F HN -0.324 nan 8.300 nan 0.000 0.487 85 S N -0.550 115.304 115.700 0.257 0.000 2.492 85 S HA 0.049 4.517 4.470 -0.003 0.000 0.218 85 S C -0.149 174.513 174.600 0.103 0.000 1.016 85 S CA -0.000 58.280 58.200 0.134 0.000 0.916 85 S CB -0.472 62.780 63.200 0.086 0.000 0.791 85 S HN 0.798 nan 8.310 nan 0.000 0.513 86 D N 0.525 121.005 120.400 0.133 0.000 2.621 86 D HA 0.562 5.200 4.640 -0.003 0.000 0.255 86 D C -0.352 175.944 176.300 -0.007 0.000 1.122 86 D CA -0.841 53.161 54.000 0.004 0.000 1.096 86 D CB 0.772 41.513 40.800 -0.099 0.000 1.282 86 D HN 0.043 nan 8.370 nan 0.000 0.619 87 S N -1.108 114.512 115.700 -0.133 0.000 2.509 87 S HA 0.525 4.993 4.470 -0.003 0.000 0.297 87 S C -1.376 173.040 174.600 -0.307 0.000 1.118 87 S CA -0.842 57.277 58.200 -0.136 0.000 1.074 87 S CB 0.402 63.532 63.200 -0.116 0.000 1.038 87 S HN 0.435 nan 8.310 nan 0.000 0.498 88 Y N 1.258 121.358 120.300 -0.334 0.000 2.341 88 Y HA 0.494 5.041 4.550 -0.004 0.000 0.337 88 Y C 0.733 176.470 175.900 -0.271 0.000 1.014 88 Y CA -0.801 57.091 58.100 -0.347 0.000 1.111 88 Y CB 1.422 39.616 38.460 -0.443 0.000 1.194 88 Y HN 0.696 nan 8.280 nan 0.000 0.462 89 R N 3.728 124.032 120.500 -0.327 0.000 2.265 89 R HA 0.336 4.674 4.340 -0.003 0.000 0.314 89 R C -0.853 175.389 176.300 -0.097 0.000 1.053 89 R CA -0.905 55.002 56.100 -0.323 0.000 0.931 89 R CB 0.490 30.350 30.300 -0.732 0.000 1.024 89 R HN 0.749 nan 8.270 nan 0.000 0.457 90 L N 6.124 127.367 121.223 0.033 0.000 2.490 90 L HA 0.061 4.400 4.340 -0.003 0.000 0.274 90 L C -0.055 176.821 176.870 0.010 0.000 1.201 90 L CA 0.904 55.639 54.840 -0.175 0.000 0.869 90 L CB 0.377 42.169 42.059 -0.446 0.000 1.123 90 L HN 0.824 nan 8.230 nan 0.000 0.484 91 F N 1.592 121.473 119.950 -0.115 0.000 2.883 91 F HA 0.435 4.960 4.527 -0.004 0.000 0.351 91 F C 0.035 175.911 175.800 0.125 0.000 0.970 91 F CA -0.087 57.990 58.000 0.129 0.000 1.130 91 F CB -0.129 39.052 39.000 0.302 0.000 1.015 91 F HN 0.553 nan 8.300 nan 0.000 0.585 92 Q N 0.892 120.362 119.800 -0.549 0.000 2.776 92 Q HA 0.389 4.727 4.340 -0.003 0.000 0.289 92 Q C -2.142 173.662 176.000 -0.327 0.000 0.912 92 Q CA -0.803 54.822 55.803 -0.296 0.000 0.789 92 Q CB 2.521 31.015 28.738 -0.407 0.000 1.498 92 Q HN 0.288 nan 8.270 nan 0.000 0.408 93 F N 0.588 120.400 119.950 -0.230 0.000 2.599 93 F HA 0.851 5.376 4.527 -0.003 0.000 0.311 93 F C -0.968 174.648 175.800 -0.307 0.000 1.076 93 F CA -0.511 57.281 58.000 -0.346 0.000 0.937 93 F CB 1.672 40.507 39.000 -0.274 0.000 1.282 93 F HN 0.715 nan 8.300 nan 0.000 0.460 94 H N -0.358 118.546 119.070 -0.275 0.000 2.932 94 H HA 0.571 5.125 4.556 -0.003 0.000 0.307 94 H C -2.372 172.628 175.328 -0.547 0.000 1.391 94 H CA -1.098 54.673 56.048 -0.462 0.000 1.130 94 H CB 1.600 31.191 29.762 -0.284 0.000 1.836 94 H HN 0.690 nan 8.280 nan 0.000 0.522 95 F N 0.046 119.900 119.950 -0.159 0.000 2.593 95 F HA 0.492 5.018 4.527 -0.002 0.000 0.320 95 F C 0.160 175.825 175.800 -0.226 0.000 1.060 95 F CA -0.612 57.350 58.000 -0.064 0.000 0.940 95 F CB 2.094 41.056 39.000 -0.063 0.000 1.268 95 F HN 0.407 nan 8.300 nan 0.000 0.475 96 H N 0.117 119.353 119.070 0.277 0.000 2.637 96 H HA 0.395 4.949 4.556 -0.003 0.000 0.363 96 H C -1.433 174.066 175.328 0.286 0.000 1.131 96 H CA -0.821 55.248 56.048 0.034 0.000 1.183 96 H CB 2.374 32.135 29.762 -0.002 0.000 1.637 96 H HN 0.797 nan 8.280 nan 0.000 0.531 97 W N 1.099 122.551 121.300 0.253 0.000 2.988 97 W HA 0.674 5.332 4.660 -0.003 0.000 0.355 97 W C -0.978 175.663 176.519 0.204 0.000 1.233 97 W CA -1.262 56.232 57.345 0.248 0.000 1.176 97 W CB 0.489 30.127 29.460 0.296 0.000 1.477 97 W HN 0.719 nan 8.180 nan 0.000 0.582 98 G N -0.363 108.718 108.800 0.469 0.000 2.788 98 G HA2 0.436 4.394 3.960 -0.003 0.000 0.293 98 G HA3 0.436 4.394 3.960 -0.003 0.000 0.293 98 G C 0.221 175.356 174.900 0.392 0.000 1.305 98 G CA -0.420 44.876 45.100 0.327 0.000 1.005 98 G HN 0.986 nan 8.290 nan 0.000 0.496 99 S N -1.524 114.342 115.700 0.277 0.000 2.489 99 S HA 0.051 4.519 4.470 -0.003 0.000 0.228 99 S C 1.224 175.921 174.600 0.162 0.000 0.995 99 S CA 1.147 59.496 58.200 0.247 0.000 0.934 99 S CB -0.467 62.862 63.200 0.214 0.000 0.771 99 S HN 1.054 nan 8.310 nan 0.000 0.522 100 T N -0.559 114.074 114.554 0.132 0.000 2.918 100 T HA 0.484 4.832 4.350 -0.003 0.000 0.286 100 T C 0.350 175.088 174.700 0.063 0.000 1.026 100 T CA -0.979 61.161 62.100 0.066 0.000 1.031 100 T CB 1.225 70.105 68.868 0.019 0.000 1.046 100 T HN -0.040 nan 8.240 nan 0.000 0.479 101 N N 0.579 119.287 118.700 0.013 0.000 2.494 101 N HA 0.007 4.745 4.740 -0.003 0.000 0.182 101 N C 0.990 176.484 175.510 -0.026 0.000 1.076 101 N CA 0.550 53.608 53.050 0.014 0.000 0.908 101 N CB 0.108 38.587 38.487 -0.014 0.000 0.967 101 N HN 0.687 nan 8.380 nan 0.000 0.449 102 E N -0.515 119.597 120.200 -0.146 0.000 2.307 102 E HA 0.078 4.426 4.350 -0.003 0.000 0.195 102 E C -0.248 176.177 176.600 -0.293 0.000 0.975 102 E CA 0.593 56.820 56.400 -0.289 0.000 0.878 102 E CB 0.123 29.523 29.700 -0.500 0.000 0.845 102 E HN 0.495 nan 8.360 nan 0.000 0.488 103 H N -1.238 117.879 119.070 0.079 0.000 2.866 103 H HA 0.610 5.164 4.556 -0.003 0.000 0.287 103 H C 0.305 175.705 175.328 0.119 0.000 1.106 103 H CA -0.503 55.596 56.048 0.085 0.000 1.396 103 H CB 1.473 31.263 29.762 0.048 0.000 1.469 103 H HN 0.155 nan 8.280 nan 0.000 0.500 104 G N 1.527 110.483 108.800 0.259 0.000 4.250 104 G HA2 -0.017 3.941 3.960 -0.003 0.000 0.242 104 G HA3 -0.017 3.941 3.960 -0.003 0.000 0.242 104 G C 0.275 175.330 174.900 0.258 0.000 1.075 104 G CA 0.029 45.283 45.100 0.258 0.000 0.846 104 G HN 0.561 nan 8.290 nan 0.000 0.445 105 S N -0.543 115.310 115.700 0.255 0.000 2.655 105 S HA 0.480 4.948 4.470 -0.003 0.000 0.265 105 S C 0.696 175.375 174.600 0.132 0.000 1.240 105 S CA -0.128 58.211 58.200 0.233 0.000 0.986 105 S CB 2.044 65.409 63.200 0.276 0.000 0.985 105 S HN 0.137 nan 8.310 nan 0.000 0.562 106 E N 0.005 120.249 120.200 0.074 0.000 2.134 106 E HA 0.088 4.437 4.350 -0.003 0.000 0.194 106 E C -0.084 176.417 176.600 -0.165 0.000 0.937 106 E CA 0.273 56.627 56.400 -0.077 0.000 0.874 106 E CB -0.243 29.352 29.700 -0.175 0.000 0.853 106 E HN 0.741 nan 8.360 nan 0.000 0.471 107 H N 0.832 119.875 119.070 -0.046 0.000 2.690 107 H HA 0.117 4.672 4.556 -0.003 0.000 0.365 107 H C 0.128 175.434 175.328 -0.037 0.000 1.142 107 H CA 0.527 56.518 56.048 -0.095 0.000 1.417 107 H CB 0.917 30.614 29.762 -0.108 0.000 1.446 107 H HN 0.050 nan 8.280 nan 0.000 0.599 108 T N -0.780 113.802 114.554 0.046 0.000 2.924 108 T HA 0.675 5.023 4.350 -0.003 0.000 0.291 108 T C -0.840 173.867 174.700 0.011 0.000 1.045 108 T CA -0.982 61.161 62.100 0.071 0.000 1.015 108 T CB 1.241 70.126 68.868 0.029 0.000 1.103 108 T HN 0.278 nan 8.240 nan 0.000 0.496 109 V N 1.745 121.711 119.914 0.087 0.000 2.531 109 V HA 0.399 4.518 4.120 -0.003 0.000 0.301 109 V C -0.288 175.815 176.094 0.015 0.000 1.034 109 V CA -0.800 61.486 62.300 -0.023 0.000 0.865 109 V CB 1.261 33.087 31.823 0.005 0.000 0.995 109 V HN 1.110 nan 8.190 nan 0.000 0.424 110 D N 3.784 124.150 120.400 -0.058 0.000 2.737 110 D HA -0.212 4.426 4.640 -0.003 0.000 0.233 110 D C 1.400 177.691 176.300 -0.015 0.000 1.155 110 D CA 1.841 55.824 54.000 -0.029 0.000 0.667 110 D CB -0.908 39.897 40.800 0.007 0.000 1.060 110 D HN 1.529 nan 8.370 nan 0.000 0.427 111 G N -2.033 106.752 108.800 -0.025 0.000 2.168 111 G HA2 -0.325 3.634 3.960 -0.003 0.000 0.263 111 G HA3 -0.325 3.634 3.960 -0.003 0.000 0.263 111 G C 0.384 175.279 174.900 -0.008 0.000 0.977 111 G CA 0.358 45.443 45.100 -0.026 0.000 0.659 111 G HN 0.567 nan 8.290 nan 0.000 0.533 112 V N 0.486 120.421 119.914 0.035 0.000 2.394 112 V HA 0.552 4.670 4.120 -0.003 0.000 0.282 112 V C 0.504 176.681 176.094 0.139 0.000 1.031 112 V CA -0.621 61.704 62.300 0.043 0.000 0.881 112 V CB 1.689 33.523 31.823 0.017 0.000 0.982 112 V HN 0.363 nan 8.190 nan 0.000 0.451 113 K N 4.166 124.626 120.400 0.100 0.000 2.201 113 K HA 0.450 4.768 4.320 -0.003 0.000 0.278 113 K C -0.927 175.822 176.600 0.247 0.000 1.027 113 K CA -0.260 56.148 56.287 0.202 0.000 0.909 113 K CB 0.628 33.199 32.500 0.119 0.000 1.062 113 K HN 0.490 nan 8.250 nan 0.000 0.465 114 Y N 0.768 121.161 120.300 0.155 0.000 2.378 114 Y HA 0.116 4.665 4.550 -0.002 0.000 0.351 114 Y C 1.678 177.683 175.900 0.175 0.000 1.351 114 Y CA -0.204 57.993 58.100 0.162 0.000 1.616 114 Y CB 0.981 39.539 38.460 0.162 0.000 1.622 114 Y HN 0.699 nan 8.280 nan 0.000 0.568 115 S N -0.451 115.432 115.700 0.305 0.000 2.446 115 S HA 0.402 4.870 4.470 -0.003 0.000 0.225 115 S C 0.303 175.086 174.600 0.304 0.000 1.016 115 S CA 0.640 58.980 58.200 0.233 0.000 0.943 115 S CB -0.020 63.277 63.200 0.161 0.000 0.786 115 S HN 0.664 nan 8.310 nan 0.000 0.508 116 A N 0.463 123.496 122.820 0.356 0.000 2.511 116 A HA 0.757 5.075 4.320 -0.003 0.000 0.293 116 A C -1.688 176.132 177.584 0.393 0.000 1.098 116 A CA -0.699 51.591 52.037 0.421 0.000 0.643 116 A CB 1.072 20.372 19.000 0.500 0.000 1.302 116 A HN 0.110 nan 8.150 nan 0.000 0.446 117 E N -0.535 119.919 120.200 0.422 0.000 2.321 117 E HA 0.505 4.853 4.350 -0.003 0.000 0.278 117 E C -2.063 174.702 176.600 0.276 0.000 0.902 117 E CA -0.631 55.953 56.400 0.306 0.000 0.758 117 E CB 1.968 31.778 29.700 0.183 0.000 1.213 117 E HN 0.818 nan 8.360 nan 0.000 0.426 118 L N 4.061 125.392 121.223 0.180 0.000 2.309 118 L HA 0.475 4.814 4.340 -0.003 0.000 0.282 118 L C -1.506 175.339 176.870 -0.042 0.000 1.036 118 L CA -0.032 54.735 54.840 -0.123 0.000 0.806 118 L CB 1.046 43.068 42.059 -0.061 0.000 1.220 118 L HN 0.630 nan 8.230 nan 0.000 0.429 119 H N 3.754 122.675 119.070 -0.248 0.000 2.547 119 H HA 0.626 5.180 4.556 -0.003 0.000 0.342 119 H C -1.190 173.905 175.328 -0.389 0.000 1.048 119 H CA -1.111 54.798 56.048 -0.231 0.000 1.204 119 H CB 1.947 31.550 29.762 -0.265 0.000 1.493 119 H HN 0.437 nan 8.280 nan 0.000 0.511 120 V N 2.983 122.807 119.914 -0.150 0.000 2.325 120 V HA 0.439 4.557 4.120 -0.003 0.000 0.280 120 V C 0.010 175.849 176.094 -0.426 0.000 1.016 120 V CA -0.716 61.417 62.300 -0.278 0.000 0.818 120 V CB 0.960 32.678 31.823 -0.175 0.000 1.019 120 V HN 0.859 nan 8.190 nan 0.000 0.434 121 A N 4.169 126.596 122.820 -0.654 0.000 2.310 121 A HA 0.878 5.196 4.320 -0.003 0.000 0.299 121 A C -0.586 176.453 177.584 -0.909 0.000 1.147 121 A CA -0.202 51.432 52.037 -0.671 0.000 0.818 121 A CB 0.398 18.932 19.000 -0.777 0.000 1.096 121 A HN 0.962 nan 8.150 nan 0.000 0.495 122 H N 0.332 119.372 119.070 -0.049 0.000 2.961 122 H HA 0.662 5.216 4.556 -0.002 0.000 0.371 122 H C -0.819 174.841 175.328 0.553 0.000 1.190 122 H CA -0.608 55.583 56.048 0.239 0.000 1.138 122 H CB 1.130 30.907 29.762 0.025 0.000 1.816 122 H HN 0.897 nan 8.280 nan 0.000 0.551 123 W N 0.516 122.119 121.300 0.505 0.000 2.799 123 W HA 0.444 5.103 4.660 -0.002 0.000 0.349 123 W C -0.784 175.758 176.519 0.039 0.000 1.100 123 W CA -0.890 56.616 57.345 0.269 0.000 1.174 123 W CB 1.111 30.564 29.460 -0.011 0.000 1.427 123 W HN 0.455 nan 8.180 nan 0.000 0.547 124 N N 1.982 120.718 118.700 0.060 0.000 2.498 124 N HA -0.021 4.717 4.740 -0.003 0.000 0.277 124 N C 1.156 176.615 175.510 -0.086 0.000 1.208 124 N CA 0.508 53.270 53.050 -0.480 0.000 1.029 124 N CB 0.573 38.908 38.487 -0.253 0.000 1.403 124 N HN 0.462 nan 8.380 nan 0.000 0.500 125 S N 1.546 116.977 115.700 -0.448 0.000 2.461 125 S HA -0.021 4.447 4.470 -0.003 0.000 0.228 125 S C 1.782 176.270 174.600 -0.186 0.000 1.005 125 S CA 0.475 58.460 58.200 -0.358 0.000 0.942 125 S CB 0.067 62.893 63.200 -0.624 0.000 0.776 125 S HN 0.449 nan 8.310 nan 0.000 0.514 126 A N 1.520 124.166 122.820 -0.290 0.000 2.016 126 A HA 0.156 4.474 4.320 -0.003 0.000 0.217 126 A C 2.143 179.580 177.584 -0.245 0.000 1.162 126 A CA 0.782 52.680 52.037 -0.231 0.000 0.662 126 A CB -0.105 18.752 19.000 -0.239 0.000 0.812 126 A HN 0.290 nan 8.150 nan 0.000 0.450 127 K N -1.774 118.410 120.400 -0.361 0.000 2.365 127 K HA 0.260 4.578 4.320 -0.003 0.000 0.195 127 K C -0.595 175.540 176.600 -0.775 0.000 1.079 127 K CA 0.394 56.306 56.287 -0.625 0.000 0.979 127 K CB 0.070 31.965 32.500 -1.009 0.000 0.929 127 K HN 0.486 nan 8.250 nan 0.000 0.523 128 Y N -0.116 120.215 120.300 0.051 0.000 2.587 128 Y HA 0.142 4.691 4.550 -0.001 0.000 0.337 128 Y C 1.693 177.658 175.900 0.108 0.000 1.065 128 Y CA -0.948 57.183 58.100 0.052 0.000 1.126 128 Y CB 1.408 39.879 38.460 0.018 0.000 1.279 128 Y HN -0.107 nan 8.280 nan 0.000 0.489 129 S N -0.706 115.102 115.700 0.179 0.000 2.425 129 S HA 0.113 4.581 4.470 -0.003 0.000 0.225 129 S C 0.415 175.018 174.600 0.005 0.000 1.024 129 S CA 0.728 58.985 58.200 0.096 0.000 0.951 129 S CB -0.331 62.889 63.200 0.033 0.000 0.796 129 S HN 0.648 nan 8.310 nan 0.000 0.498 130 S N -0.335 115.213 115.700 -0.253 0.000 2.656 130 S HA 0.586 5.054 4.470 -0.003 0.000 0.273 130 S C 0.195 174.055 174.600 -1.234 0.000 1.168 130 S CA -0.458 57.312 58.200 -0.716 0.000 0.817 130 S CB 0.975 63.930 63.200 -0.408 0.000 1.146 130 S HN 0.211 nan 8.310 nan 0.000 0.475 131 L N 1.597 121.859 121.223 -1.602 0.000 2.046 131 L HA 0.197 4.535 4.340 -0.003 0.000 0.208 131 L C 2.647 179.062 176.870 -0.759 0.000 1.077 131 L CA 2.676 56.603 54.840 -1.521 0.000 0.747 131 L CB -1.416 39.772 42.059 -1.451 0.000 0.896 131 L HN 0.972 nan 8.230 nan 0.000 0.432 132 A N -0.727 121.757 122.820 -0.559 0.000 1.927 132 A HA -0.314 4.004 4.320 -0.003 0.000 0.220 132 A C 2.380 179.765 177.584 -0.331 0.000 1.185 132 A CA 2.219 54.048 52.037 -0.347 0.000 0.639 132 A CB -0.812 18.029 19.000 -0.264 0.000 0.820 132 A HN 0.673 nan 8.150 nan 0.000 0.451 133 E N -0.566 119.419 120.200 -0.358 0.000 2.046 133 E HA -0.037 4.311 4.350 -0.003 0.000 0.190 133 E C 2.240 178.528 176.600 -0.521 0.000 0.982 133 E CA 0.829 57.022 56.400 -0.346 0.000 0.800 133 E CB -0.200 29.360 29.700 -0.233 0.000 0.756 133 E HN 0.521 nan 8.360 nan 0.000 0.449 134 A N 1.386 123.869 122.820 -0.562 0.000 1.930 134 A HA -0.060 4.258 4.320 -0.003 0.000 0.217 134 A C 2.395 179.715 177.584 -0.440 0.000 1.175 134 A CA 1.599 53.237 52.037 -0.665 0.000 0.627 134 A CB -0.674 18.212 19.000 -0.190 0.000 0.815 134 A HN 0.381 nan 8.150 nan 0.000 0.443 135 A N 0.353 122.959 122.820 -0.356 0.000 2.009 135 A HA -0.198 4.120 4.320 -0.003 0.000 0.222 135 A C 2.327 179.697 177.584 -0.357 0.000 1.175 135 A CA 2.564 54.459 52.037 -0.237 0.000 0.651 135 A CB -0.798 18.105 19.000 -0.162 0.000 0.815 135 A HN 1.166 nan 8.150 nan 0.000 0.459 136 S N -2.157 113.173 115.700 -0.618 0.000 2.540 136 S HA 0.233 4.701 4.470 -0.003 0.000 0.218 136 S C 0.511 174.850 174.600 -0.435 0.000 0.977 136 S CA -0.444 57.256 58.200 -0.833 0.000 0.918 136 S CB 0.243 62.835 63.200 -1.013 0.000 0.806 136 S HN 0.270 nan 8.310 nan 0.000 0.496 137 K N 1.350 121.525 120.400 -0.374 0.000 2.087 137 K HA 0.652 4.971 4.320 -0.003 0.000 0.255 137 K C 1.289 177.843 176.600 -0.076 0.000 0.988 137 K CA -0.011 56.128 56.287 -0.246 0.000 0.915 137 K CB 0.775 33.024 32.500 -0.419 0.000 1.043 137 K HN 0.114 nan 8.250 nan 0.000 0.457 138 A N 1.257 124.087 122.820 0.016 0.000 1.933 138 A HA -0.159 4.159 4.320 -0.003 0.000 0.218 138 A C 0.901 178.559 177.584 0.124 0.000 1.175 138 A CA 2.003 54.081 52.037 0.069 0.000 0.628 138 A CB -0.342 18.705 19.000 0.078 0.000 0.814 138 A HN 0.757 nan 8.150 nan 0.000 0.444 139 D N -1.177 119.339 120.400 0.194 0.000 2.388 139 D HA 0.193 4.831 4.640 -0.003 0.000 0.221 139 D C 1.346 177.881 176.300 0.391 0.000 1.133 139 D CA 0.575 54.752 54.000 0.294 0.000 0.831 139 D CB -0.781 40.198 40.800 0.298 0.000 0.962 139 D HN 0.234 nan 8.370 nan 0.000 0.502 140 G N 0.556 109.513 108.800 0.262 0.000 2.421 140 G HA2 -0.012 3.947 3.960 -0.003 0.000 0.216 140 G HA3 -0.012 3.947 3.960 -0.003 0.000 0.216 140 G C 0.690 175.802 174.900 0.352 0.000 1.171 140 G CA 0.485 45.720 45.100 0.225 0.000 0.775 140 G HN 0.312 nan 8.290 nan 0.000 0.543 141 L N -0.604 120.780 121.223 0.269 0.000 2.354 141 L HA 0.754 5.092 4.340 -0.003 0.000 0.264 141 L C -0.543 176.327 176.870 -0.000 0.000 1.008 141 L CA -1.125 53.860 54.840 0.243 0.000 0.819 141 L CB 2.515 44.649 42.059 0.125 0.000 1.339 141 L HN 0.085 nan 8.230 nan 0.000 0.420 142 A N 1.788 124.518 122.820 -0.150 0.000 2.381 142 A HA 0.800 5.118 4.320 -0.003 0.000 0.299 142 A C -1.190 176.248 177.584 -0.244 0.000 1.049 142 A CA -0.470 51.313 52.037 -0.423 0.000 0.715 142 A CB 1.652 20.023 19.000 -1.049 0.000 1.222 142 A HN 0.348 nan 8.150 nan 0.000 0.428 143 V N 3.699 123.340 119.914 -0.455 0.000 2.540 143 V HA 0.424 4.542 4.120 -0.003 0.000 0.302 143 V C -0.270 175.662 176.094 -0.270 0.000 1.035 143 V CA -0.324 61.686 62.300 -0.483 0.000 0.873 143 V CB 1.611 32.805 31.823 -1.048 0.000 0.992 143 V HN 0.790 nan 8.190 nan 0.000 0.428 144 I N 3.585 124.122 120.570 -0.056 0.000 2.365 144 I HA 0.606 4.774 4.170 -0.003 0.000 0.291 144 I C 0.862 177.087 176.117 0.180 0.000 1.004 144 I CA 0.197 61.530 61.300 0.056 0.000 1.311 144 I CB 1.424 39.462 38.000 0.063 0.000 1.401 144 I HN 0.752 nan 8.210 nan 0.000 0.491 145 G N 5.471 114.449 108.800 0.296 0.000 2.470 145 G HA2 0.639 4.597 3.960 -0.003 0.000 0.320 145 G HA3 0.639 4.597 3.960 -0.003 0.000 0.320 145 G C -1.213 173.843 174.900 0.260 0.000 1.245 145 G CA -0.336 45.020 45.100 0.427 0.000 0.935 145 G HN 0.352 nan 8.290 nan 0.000 0.476 146 V N 3.446 123.501 119.914 0.235 0.000 2.525 146 V HA 0.349 4.467 4.120 -0.003 0.000 0.299 146 V C 0.120 176.316 176.094 0.170 0.000 1.034 146 V CA -0.665 61.735 62.300 0.166 0.000 0.863 146 V CB 1.521 33.429 31.823 0.142 0.000 0.999 146 V HN 0.676 nan 8.190 nan 0.000 0.423 147 L N 5.232 126.510 121.223 0.091 0.000 2.426 147 L HA 0.449 4.787 4.340 -0.003 0.000 0.271 147 L C -0.001 176.966 176.870 0.161 0.000 1.169 147 L CA 0.334 55.191 54.840 0.029 0.000 0.836 147 L CB 0.680 42.495 42.059 -0.407 0.000 1.112 147 L HN 0.528 nan 8.230 nan 0.000 0.465 148 M N 3.906 123.669 119.600 0.272 0.000 2.311 148 M HA 0.390 4.868 4.480 -0.003 0.000 0.325 148 M C -0.581 175.929 176.300 0.350 0.000 1.061 148 M CA -0.357 55.125 55.300 0.303 0.000 0.957 148 M CB 1.962 34.761 32.600 0.330 0.000 1.646 148 M HN 0.384 nan 8.290 nan 0.000 0.434 149 K N 2.318 122.896 120.400 0.295 0.000 2.274 149 K HA 0.458 4.776 4.320 -0.003 0.000 0.262 149 K C -1.128 175.552 176.600 0.133 0.000 0.961 149 K CA -0.582 55.847 56.287 0.237 0.000 0.833 149 K CB 2.273 34.910 32.500 0.229 0.000 1.102 149 K HN 0.552 nan 8.250 nan 0.000 0.436 150 V N 3.739 123.705 119.914 0.086 0.000 2.585 150 V HA 0.366 4.485 4.120 -0.003 0.000 0.296 150 V C 0.500 176.611 176.094 0.028 0.000 1.035 150 V CA 1.532 63.857 62.300 0.042 0.000 1.084 150 V CB 0.473 32.304 31.823 0.014 0.000 0.953 150 V HN 1.073 nan 8.190 nan 0.000 0.483 151 G N 5.597 114.409 108.800 0.020 0.000 2.725 151 G HA2 0.183 4.141 3.960 -0.003 0.000 0.098 151 G HA3 0.183 4.141 3.960 -0.003 0.000 0.098 151 G C -0.614 174.290 174.900 0.006 0.000 1.188 151 G CA -0.581 44.528 45.100 0.015 0.000 1.237 151 G HN 0.539 nan 8.290 nan 0.000 0.596 152 E N 1.131 121.339 120.200 0.013 0.000 2.392 152 E HA 0.473 4.821 4.350 -0.003 0.000 0.264 152 E C 0.761 177.365 176.600 0.006 0.000 1.024 152 E CA 0.272 56.678 56.400 0.008 0.000 0.903 152 E CB 1.283 30.993 29.700 0.016 0.000 0.963 152 E HN 0.752 nan 8.360 nan 0.000 0.432 153 A N 3.730 126.547 122.820 -0.006 0.000 2.531 153 A HA -0.044 4.274 4.320 -0.003 0.000 0.236 153 A C 0.517 178.104 177.584 0.006 0.000 1.062 153 A CA -0.081 51.947 52.037 -0.015 0.000 0.760 153 A CB 0.001 18.986 19.000 -0.024 0.000 0.995 153 A HN 0.467 nan 8.150 nan 0.000 0.501 154 N N 3.096 121.800 118.700 0.007 0.000 2.527 154 N HA 0.281 5.019 4.740 -0.003 0.000 0.236 154 N C -1.729 173.810 175.510 0.048 0.000 0.999 154 N CA -2.285 50.790 53.050 0.042 0.000 0.935 154 N CB 1.323 39.850 38.487 0.067 0.000 1.132 154 N HN 0.273 nan 8.380 nan 0.000 0.511 155 P HA -0.163 nan 4.420 nan 0.000 0.218 155 P C 0.788 178.145 177.300 0.094 0.000 1.148 155 P CA 1.146 64.280 63.100 0.058 0.000 0.822 155 P CB 0.462 32.191 31.700 0.049 0.000 0.784 156 K N -0.160 120.311 120.400 0.118 0.000 2.211 156 K HA -0.058 4.260 4.320 -0.003 0.000 0.204 156 K C 2.150 178.894 176.600 0.241 0.000 1.047 156 K CA 0.862 57.254 56.287 0.174 0.000 0.935 156 K CB -0.904 31.701 32.500 0.175 0.000 0.728 156 K HN 0.333 nan 8.250 nan 0.000 0.452 157 L N 0.694 122.034 121.223 0.195 0.000 2.478 157 L HA -0.085 4.253 4.340 -0.003 0.000 0.223 157 L C 2.443 179.411 176.870 0.163 0.000 1.140 157 L CA 0.233 55.201 54.840 0.213 0.000 0.842 157 L CB -0.218 41.913 42.059 0.120 0.000 0.953 157 L HN 0.092 nan 8.230 nan 0.000 0.452 158 Q N 1.150 121.022 119.800 0.121 0.000 2.082 158 Q HA -0.304 4.034 4.340 -0.003 0.000 0.211 158 Q C 2.110 178.171 176.000 0.101 0.000 1.002 158 Q CA 2.020 57.873 55.803 0.082 0.000 0.868 158 Q CB -0.125 28.653 28.738 0.066 0.000 0.931 158 Q HN 0.246 nan 8.270 nan 0.000 0.414 159 K N -1.178 119.308 120.400 0.144 0.000 2.063 159 K HA -0.137 4.181 4.320 -0.003 0.000 0.208 159 K C 1.868 178.604 176.600 0.226 0.000 1.048 159 K CA 1.453 57.823 56.287 0.138 0.000 0.928 159 K CB -0.065 32.503 32.500 0.113 0.000 0.713 159 K HN 0.127 nan 8.250 nan 0.000 0.442 160 V N 1.350 121.401 119.914 0.228 0.000 2.307 160 V HA -0.248 3.870 4.120 -0.003 0.000 0.245 160 V C 2.164 178.307 176.094 0.081 0.000 1.045 160 V CA 1.635 64.056 62.300 0.201 0.000 1.024 160 V CB -0.406 31.626 31.823 0.348 0.000 0.651 160 V HN 0.274 nan 8.190 nan 0.000 0.449 161 L N -0.193 121.068 121.223 0.063 0.000 2.056 161 L HA -0.145 4.194 4.340 -0.003 0.000 0.207 161 L C 2.317 179.161 176.870 -0.042 0.000 1.078 161 L CA 1.475 56.294 54.840 -0.035 0.000 0.749 161 L CB -0.899 41.114 42.059 -0.078 0.000 0.901 161 L HN 0.292 nan 8.230 nan 0.000 0.433 162 D N 0.606 121.008 120.400 0.003 0.000 2.178 162 D HA -0.164 4.474 4.640 -0.003 0.000 0.201 162 D C 2.245 178.546 176.300 0.001 0.000 0.980 162 D CA 1.524 55.524 54.000 -0.001 0.000 0.842 162 D CB 0.021 40.833 40.800 0.019 0.000 0.948 162 D HN 0.372 nan 8.370 nan 0.000 0.472 163 A N 0.933 123.775 122.820 0.037 0.000 1.969 163 A HA -0.073 4.246 4.320 -0.003 0.000 0.218 163 A C 2.361 179.911 177.584 -0.057 0.000 1.169 163 A CA 0.472 52.538 52.037 0.049 0.000 0.635 163 A CB -0.608 18.518 19.000 0.209 0.000 0.810 163 A HN 0.183 nan 8.150 nan 0.000 0.445 164 L N -0.041 121.095 121.223 -0.145 0.000 2.129 164 L HA -0.265 4.073 4.340 -0.003 0.000 0.212 164 L C 2.587 179.373 176.870 -0.139 0.000 1.087 164 L CA 1.355 56.061 54.840 -0.223 0.000 0.757 164 L CB -0.794 41.088 42.059 -0.295 0.000 0.896 164 L HN 0.497 nan 8.230 nan 0.000 0.434 165 Q N -0.019 119.726 119.800 -0.093 0.000 2.297 165 Q HA -0.145 4.193 4.340 -0.003 0.000 0.208 165 Q C 2.076 178.043 176.000 -0.055 0.000 0.981 165 Q CA 1.590 57.352 55.803 -0.067 0.000 0.876 165 Q CB -0.530 28.178 28.738 -0.050 0.000 0.921 165 Q HN 0.541 nan 8.270 nan 0.000 0.446 166 A N 0.847 123.636 122.820 -0.050 0.000 2.238 166 A HA 0.209 4.528 4.320 -0.003 0.000 0.210 166 A C 1.477 179.035 177.584 -0.044 0.000 1.179 166 A CA 0.002 52.018 52.037 -0.036 0.000 0.827 166 A CB -0.102 18.888 19.000 -0.017 0.000 0.856 166 A HN 0.414 nan 8.150 nan 0.000 0.488 167 I N -4.439 116.090 120.570 -0.067 0.000 3.326 167 I HA 0.437 4.605 4.170 -0.003 0.000 0.336 167 I C 1.021 177.093 176.117 -0.074 0.000 1.543 167 I CA -0.433 60.826 61.300 -0.069 0.000 1.013 167 I CB 0.556 38.509 38.000 -0.079 0.000 1.468 167 I HN -0.093 nan 8.210 nan 0.000 0.515 168 K N 2.306 122.667 120.400 -0.065 0.000 2.074 168 K HA -0.070 4.248 4.320 -0.003 0.000 0.209 168 K C 0.860 177.433 176.600 -0.043 0.000 1.048 168 K CA 2.338 58.591 56.287 -0.057 0.000 0.926 168 K CB -0.401 32.071 32.500 -0.047 0.000 0.713 168 K HN 0.716 nan 8.250 nan 0.000 0.444 169 T N -1.961 112.569 114.554 -0.040 0.000 2.940 169 T HA 0.312 4.660 4.350 -0.003 0.000 0.288 169 T C -0.545 174.129 174.700 -0.043 0.000 1.033 169 T CA -1.105 60.973 62.100 -0.036 0.000 1.033 169 T CB 1.458 70.308 68.868 -0.030 0.000 1.079 169 T HN 0.162 nan 8.240 nan 0.000 0.496 170 K N 0.449 120.820 120.400 -0.047 0.000 2.491 170 K HA 0.304 4.622 4.320 -0.003 0.000 0.279 170 K C 1.414 177.981 176.600 -0.054 0.000 1.026 170 K CA 1.265 57.515 56.287 -0.062 0.000 1.070 170 K CB -0.777 31.683 32.500 -0.068 0.000 0.887 170 K HN 1.148 nan 8.250 nan 0.000 0.481 171 G N 2.838 111.601 108.800 -0.062 0.000 2.176 171 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.253 171 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.253 171 G C -0.326 174.552 174.900 -0.037 0.000 0.979 171 G CA 0.079 45.151 45.100 -0.048 0.000 0.641 171 G HN 0.547 nan 8.290 nan 0.000 0.530 172 K N 0.492 120.868 120.400 -0.039 0.000 2.202 172 K HA 0.616 4.934 4.320 -0.003 0.000 0.264 172 K C 0.708 177.291 176.600 -0.028 0.000 1.010 172 K CA -0.183 56.086 56.287 -0.030 0.000 0.940 172 K CB 1.252 33.733 32.500 -0.032 0.000 0.983 172 K HN 0.838 nan 8.250 nan 0.000 0.475 173 R N -1.015 119.475 120.500 -0.017 0.000 2.808 173 R HA 0.798 5.136 4.340 -0.003 0.000 0.272 173 R C -1.646 174.655 176.300 0.001 0.000 0.995 173 R CA -0.834 55.261 56.100 -0.008 0.000 0.917 173 R CB 1.961 32.261 30.300 -0.000 0.000 1.217 173 R HN 0.569 nan 8.270 nan 0.000 0.471 174 A N 2.517 125.346 122.820 0.014 0.000 2.574 174 A HA 0.605 4.923 4.320 -0.003 0.000 0.297 174 A C -2.889 174.732 177.584 0.061 0.000 1.062 174 A CA -1.799 50.257 52.037 0.031 0.000 0.686 174 A CB 1.886 20.906 19.000 0.034 0.000 1.285 174 A HN 0.591 nan 8.150 nan 0.000 0.403 175 P HA 0.371 nan 4.420 nan 0.000 0.268 175 P C -1.082 176.289 177.300 0.118 0.000 1.204 175 P CA 0.535 63.672 63.100 0.061 0.000 0.768 175 P CB 0.079 31.795 31.700 0.027 0.000 0.842 176 F N 3.315 123.233 119.950 -0.053 0.000 2.745 176 F HA 0.435 4.960 4.527 -0.003 0.000 0.343 176 F C -0.419 175.344 175.800 -0.062 0.000 1.196 176 F CA 0.002 57.963 58.000 -0.065 0.000 1.021 176 F CB 1.067 40.010 39.000 -0.094 0.000 1.297 176 F HN 0.312 nan 8.300 nan 0.000 0.486 177 T N 0.965 115.331 114.554 -0.313 0.000 2.864 177 T HA 0.405 4.753 4.350 -0.003 0.000 0.289 177 T C -0.482 174.138 174.700 -0.134 0.000 1.082 177 T CA -0.978 61.030 62.100 -0.152 0.000 1.009 177 T CB 1.519 70.343 68.868 -0.074 0.000 1.234 177 T HN 0.485 nan 8.240 nan 0.000 0.526 178 N N 0.250 118.947 118.700 -0.005 0.000 2.650 178 N HA -0.161 4.577 4.740 -0.003 0.000 0.272 178 N C -1.263 174.342 175.510 0.158 0.000 1.058 178 N CA 0.793 53.879 53.050 0.060 0.000 0.765 178 N CB -1.317 37.185 38.487 0.025 0.000 0.902 178 N HN 0.712 nan 8.380 nan 0.000 0.551 179 F N 0.772 120.759 119.950 0.062 0.000 2.588 179 F HA 0.299 4.825 4.527 -0.002 0.000 0.314 179 F C -1.102 174.887 175.800 0.316 0.000 1.134 179 F CA -1.189 56.909 58.000 0.163 0.000 0.961 179 F CB 1.496 40.611 39.000 0.190 0.000 1.239 179 F HN -0.053 nan 8.300 nan 0.000 0.448 180 D N 7.926 128.043 120.400 -0.472 0.000 2.392 180 D HA 0.400 5.039 4.640 -0.003 0.000 0.228 180 D C -1.975 173.957 176.300 -0.613 0.000 1.074 180 D CA -2.644 51.187 54.000 -0.282 0.000 0.838 180 D CB 2.070 42.813 40.800 -0.096 0.000 1.067 180 D HN 0.253 nan 8.370 nan 0.000 0.511 181 P HA -0.109 nan 4.420 nan 0.000 0.234 181 P C 1.000 178.227 177.300 -0.121 0.000 1.167 181 P CA 0.525 63.451 63.100 -0.290 0.000 0.763 181 P CB 0.071 31.557 31.700 -0.357 0.000 0.835 182 S N -0.473 115.268 115.700 0.067 0.000 2.481 182 S HA -0.105 4.364 4.470 -0.003 0.000 0.231 182 S C 1.799 176.380 174.600 -0.032 0.000 0.996 182 S CA 1.511 59.749 58.200 0.063 0.000 0.942 182 S CB -1.925 61.276 63.200 0.002 0.000 0.768 182 S HN 0.317 nan 8.310 nan 0.000 0.520 183 T N 0.230 114.726 114.554 -0.096 0.000 3.051 183 T HA 0.181 4.530 4.350 -0.003 0.000 0.269 183 T C 1.510 176.213 174.700 0.006 0.000 1.127 183 T CA 0.627 62.688 62.100 -0.066 0.000 1.107 183 T CB -0.568 68.237 68.868 -0.106 0.000 0.898 183 T HN 0.435 nan 8.240 nan 0.000 0.517 184 L N -0.668 120.558 121.223 0.005 0.000 2.477 184 L HA 0.326 4.664 4.340 -0.003 0.000 0.220 184 L C 0.279 177.186 176.870 0.063 0.000 1.106 184 L CA -0.264 54.616 54.840 0.066 0.000 0.851 184 L CB -0.110 41.967 42.059 0.030 0.000 0.994 184 L HN 0.226 nan 8.230 nan 0.000 0.462 185 L N 0.798 122.039 121.223 0.031 0.000 2.417 185 L HA 0.252 4.590 4.340 -0.003 0.000 0.268 185 L C -1.718 175.172 176.870 0.033 0.000 1.158 185 L CA -1.553 53.307 54.840 0.034 0.000 0.819 185 L CB -0.436 41.633 42.059 0.017 0.000 1.112 185 L HN -0.172 nan 8.230 nan 0.000 0.458 186 P HA 0.128 nan 4.420 nan 0.000 0.271 186 P C 0.515 177.818 177.300 0.006 0.000 1.244 186 P CA -0.300 62.818 63.100 0.029 0.000 0.793 186 P CB 0.341 32.058 31.700 0.028 0.000 0.984 187 S N -0.036 115.664 115.700 -0.000 0.000 2.354 187 S HA -0.098 4.370 4.470 -0.003 0.000 0.219 187 S C 1.021 175.605 174.600 -0.026 0.000 1.035 187 S CA 0.825 59.017 58.200 -0.014 0.000 1.037 187 S CB -1.403 61.789 63.200 -0.015 0.000 0.956 187 S HN 0.493 nan 8.310 nan 0.000 0.428 188 S N 2.126 117.802 115.700 -0.040 0.000 2.631 188 S HA 0.003 4.471 4.470 -0.003 0.000 0.311 188 S C 0.651 175.223 174.600 -0.046 0.000 1.254 188 S CA 0.338 58.498 58.200 -0.065 0.000 1.039 188 S CB 0.155 63.292 63.200 -0.104 0.000 0.753 188 S HN 0.543 nan 8.310 nan 0.000 0.494 189 L N 2.634 123.832 121.223 -0.042 0.000 2.667 189 L HA 0.286 4.624 4.340 -0.003 0.000 0.232 189 L C -0.256 176.653 176.870 0.065 0.000 1.138 189 L CA 0.401 55.254 54.840 0.021 0.000 0.921 189 L CB -0.388 41.690 42.059 0.031 0.000 1.180 189 L HN 0.464 nan 8.230 nan 0.000 0.487 190 D N 1.334 121.678 120.400 -0.094 0.000 2.313 190 D HA 0.454 5.092 4.640 -0.003 0.000 0.247 190 D C -0.373 175.864 176.300 -0.104 0.000 1.094 190 D CA 0.302 54.163 54.000 -0.230 0.000 0.925 190 D CB 1.309 41.710 40.800 -0.665 0.000 1.188 190 D HN 0.221 nan 8.370 nan 0.000 0.430 191 F N -1.994 117.838 119.950 -0.196 0.000 2.773 191 F HA 0.561 5.085 4.527 -0.005 0.000 0.314 191 F C -1.851 173.867 175.800 -0.136 0.000 1.160 191 F CA -1.322 56.564 58.000 -0.189 0.000 0.920 191 F CB 1.120 40.096 39.000 -0.041 0.000 1.323 191 F HN 0.164 nan 8.300 nan 0.000 0.457 192 W N 0.593 122.140 121.300 0.412 0.000 2.706 192 W HA 0.656 5.315 4.660 -0.002 0.000 0.346 192 W C -0.737 176.030 176.519 0.413 0.000 1.071 192 W CA -0.828 56.679 57.345 0.270 0.000 1.206 192 W CB 2.098 31.668 29.460 0.182 0.000 1.413 192 W HN 0.749 nan 8.180 nan 0.000 0.542 193 T N 2.021 116.909 114.554 0.556 0.000 2.916 193 T HA 0.646 4.995 4.350 -0.003 0.000 0.305 193 T C -1.803 173.141 174.700 0.407 0.000 1.119 193 T CA -0.247 62.111 62.100 0.431 0.000 1.008 193 T CB 1.457 70.519 68.868 0.324 0.000 1.129 193 T HN 0.345 nan 8.240 nan 0.000 0.480 194 Y N 2.093 122.520 120.300 0.211 0.000 2.604 194 Y HA 0.746 5.294 4.550 -0.003 0.000 0.331 194 Y C -3.291 172.741 175.900 0.219 0.000 1.158 194 Y CA -2.395 55.808 58.100 0.172 0.000 1.056 194 Y CB 0.832 39.373 38.460 0.134 0.000 1.330 194 Y HN 0.422 nan 8.280 nan 0.000 0.457 195 P HA 0.532 nan 4.420 nan 0.000 0.286 195 P C -0.424 176.939 177.300 0.106 0.000 1.269 195 P CA 0.435 63.566 63.100 0.052 0.000 0.787 195 P CB 1.879 33.650 31.700 0.118 0.000 0.920 196 G N 1.548 110.411 108.800 0.106 0.000 2.896 196 G HA2 0.629 4.587 3.960 -0.003 0.000 0.247 196 G HA3 0.629 4.587 3.960 -0.003 0.000 0.247 196 G C -0.918 174.151 174.900 0.282 0.000 1.187 196 G CA -0.268 45.006 45.100 0.290 0.000 0.837 196 G HN 0.658 nan 8.290 nan 0.000 0.559 197 S N -1.560 114.369 115.700 0.381 0.000 2.806 197 S HA 0.737 5.205 4.470 -0.003 0.000 0.306 197 S C -0.523 174.292 174.600 0.359 0.000 1.167 197 S CA -0.762 57.604 58.200 0.277 0.000 0.847 197 S CB 0.894 64.195 63.200 0.167 0.000 1.216 197 S HN 0.616 nan 8.310 nan 0.000 0.532 198 L N 1.613 122.920 121.223 0.140 0.000 2.426 198 L HA 0.273 4.611 4.340 -0.003 0.000 0.271 198 L C 1.703 178.592 176.870 0.031 0.000 1.169 198 L CA 0.051 54.907 54.840 0.025 0.000 0.836 198 L CB 0.886 42.835 42.059 -0.183 0.000 1.112 198 L HN 1.091 nan 8.230 nan 0.000 0.465 199 T N -2.419 112.171 114.554 0.060 0.000 3.129 199 T HA 0.095 4.443 4.350 -0.003 0.000 0.251 199 T C 0.074 174.854 174.700 0.134 0.000 1.117 199 T CA 0.034 62.205 62.100 0.119 0.000 1.034 199 T CB -0.443 68.517 68.868 0.153 0.000 0.968 199 T HN 0.790 nan 8.240 nan 0.000 0.526 200 H N -2.643 116.335 119.070 -0.153 0.000 3.037 200 H HA 0.669 5.223 4.556 -0.003 0.000 0.355 200 H C -3.503 171.135 175.328 -1.149 0.000 1.263 200 H CA -2.718 52.880 56.048 -0.750 0.000 1.129 200 H CB -0.013 29.294 29.762 -0.758 0.000 1.861 200 H HN -0.239 nan 8.280 nan 0.000 0.546 201 P HA -0.066 nan 4.420 nan 0.000 0.265 201 P C -1.782 174.876 177.300 -1.069 0.000 1.167 201 P CA -0.597 61.424 63.100 -1.798 0.000 0.760 201 P CB 0.212 30.229 31.700 -2.804 0.000 0.783 202 P HA 0.021 nan 4.420 nan 0.000 0.247 202 P C 0.402 177.130 177.300 -0.954 0.000 1.225 202 P CA 0.267 62.729 63.100 -1.064 0.000 0.768 202 P CB -0.155 30.953 31.700 -0.986 0.000 1.020 203 L N -3.816 116.952 121.223 -0.759 0.000 4.001 203 L HA -0.249 4.089 4.340 -0.003 0.000 0.413 203 L C -0.070 176.671 176.870 -0.215 0.000 1.185 203 L CA 0.126 54.717 54.840 -0.416 0.000 0.963 203 L CB -2.804 39.068 42.059 -0.311 0.000 1.976 203 L HN 0.045 nan 8.230 nan 0.000 0.939 204 Y N 0.860 121.094 120.300 -0.110 0.000 2.805 204 Y HA -0.007 4.541 4.550 -0.003 0.000 0.337 204 Y C 1.555 177.446 175.900 -0.016 0.000 1.252 204 Y CA -0.069 57.997 58.100 -0.057 0.000 1.515 204 Y CB 0.126 38.542 38.460 -0.073 0.000 1.305 204 Y HN 0.135 nan 8.280 nan 0.000 0.600 205 E N 1.083 121.399 120.200 0.195 0.000 2.122 205 E HA 0.126 4.474 4.350 -0.003 0.000 0.288 205 E C 0.041 176.703 176.600 0.102 0.000 1.260 205 E CA 0.028 56.508 56.400 0.134 0.000 1.344 205 E CB -0.134 29.636 29.700 0.118 0.000 1.337 205 E HN 0.585 nan 8.360 nan 0.000 0.484 206 S N -0.957 114.801 115.700 0.096 0.000 2.749 206 S HA 0.189 4.657 4.470 -0.003 0.000 0.246 206 S C 0.194 174.812 174.600 0.030 0.000 1.023 206 S CA -0.505 57.724 58.200 0.049 0.000 1.012 206 S CB 0.424 63.627 63.200 0.005 0.000 0.942 206 S HN 0.034 nan 8.310 nan 0.000 0.531 207 V N 1.908 121.817 119.914 -0.007 0.000 2.495 207 V HA 0.514 4.633 4.120 -0.003 0.000 0.298 207 V C -0.259 175.739 176.094 -0.160 0.000 1.031 207 V CA -0.458 61.742 62.300 -0.166 0.000 0.871 207 V CB 1.564 33.163 31.823 -0.373 0.000 0.988 207 V HN 0.342 nan 8.190 nan 0.000 0.432 208 T N 4.364 118.811 114.554 -0.178 0.000 2.781 208 T HA 0.324 4.673 4.350 -0.003 0.000 0.305 208 T C -0.521 174.051 174.700 -0.214 0.000 1.001 208 T CA -0.114 61.928 62.100 -0.097 0.000 0.950 208 T CB 0.061 68.983 68.868 0.089 0.000 0.955 208 T HN 0.568 nan 8.240 nan 0.000 0.471 209 W N 3.634 124.769 121.300 -0.274 0.000 2.272 209 W HA 0.467 5.125 4.660 -0.003 0.000 0.318 209 W C -0.033 176.419 176.519 -0.111 0.000 1.255 209 W CA -0.928 56.267 57.345 -0.250 0.000 1.200 209 W CB 0.585 29.749 29.460 -0.493 0.000 1.170 209 W HN 0.320 nan 8.180 nan 0.000 0.549 210 I N 6.248 126.932 120.570 0.191 0.000 2.420 210 I HA 0.211 4.379 4.170 -0.003 0.000 0.282 210 I C -0.613 175.644 176.117 0.234 0.000 1.019 210 I CA -1.244 60.124 61.300 0.114 0.000 1.130 210 I CB 0.314 38.229 38.000 -0.141 0.000 1.262 210 I HN 0.149 nan 8.210 nan 0.000 0.454 211 I N 5.053 125.830 120.570 0.345 0.000 2.321 211 I HA 0.215 4.384 4.170 -0.003 0.000 0.291 211 I C 0.561 176.894 176.117 0.361 0.000 0.998 211 I CA -0.643 60.859 61.300 0.337 0.000 1.227 211 I CB 1.364 39.558 38.000 0.323 0.000 1.368 211 I HN 0.510 nan 8.210 nan 0.000 0.466 212 C N 6.616 126.051 119.300 0.225 0.000 2.644 212 C HA 0.080 4.538 4.460 -0.003 0.000 0.417 212 C C 2.096 177.120 174.990 0.057 0.000 1.304 212 C CA -0.224 58.865 59.018 0.118 0.000 2.035 212 C CB -0.075 27.714 27.740 0.082 0.000 2.673 212 C HN 0.951 nan 8.230 nan 0.000 0.602 213 K N 1.858 122.145 120.400 -0.187 0.000 2.288 213 K HA -0.020 4.299 4.320 -0.003 0.000 0.201 213 K C 0.750 177.291 176.600 -0.099 0.000 1.048 213 K CA 0.986 57.034 56.287 -0.398 0.000 0.956 213 K CB 0.075 32.137 32.500 -0.730 0.000 0.746 213 K HN 0.834 nan 8.250 nan 0.000 0.461 214 E N 0.843 121.009 120.200 -0.056 0.000 2.204 214 E HA 0.103 4.451 4.350 -0.003 0.000 0.276 214 E C -0.942 175.692 176.600 0.057 0.000 0.974 214 E CA -0.677 55.727 56.400 0.006 0.000 0.815 214 E CB 1.326 31.011 29.700 -0.025 0.000 1.119 214 E HN 0.195 nan 8.360 nan 0.000 0.393 215 S N 3.864 119.623 115.700 0.098 0.000 2.730 215 S HA 0.645 5.114 4.470 -0.003 0.000 0.284 215 S C 0.268 174.947 174.600 0.131 0.000 1.153 215 S CA -0.832 57.441 58.200 0.123 0.000 0.995 215 S CB 0.688 64.007 63.200 0.197 0.000 1.058 215 S HN 0.552 nan 8.310 nan 0.000 0.552 216 I N -1.388 119.275 120.570 0.155 0.000 3.067 216 I HA 0.754 4.922 4.170 -0.003 0.000 0.312 216 I C -0.197 176.013 176.117 0.155 0.000 1.073 216 I CA -1.121 60.265 61.300 0.143 0.000 1.016 216 I CB 2.126 40.214 38.000 0.147 0.000 1.227 216 I HN 0.761 nan 8.210 nan 0.000 0.456 217 S N 1.823 117.599 115.700 0.126 0.000 2.713 217 S HA 0.851 5.320 4.470 -0.003 0.000 0.283 217 S C -0.470 174.190 174.600 0.100 0.000 1.161 217 S CA -0.644 57.621 58.200 0.109 0.000 0.999 217 S CB 2.000 65.245 63.200 0.075 0.000 1.039 217 S HN 0.930 nan 8.310 nan 0.000 0.548 218 V N 0.461 120.415 119.914 0.067 0.000 3.167 218 V HA 0.688 4.806 4.120 -0.003 0.000 0.293 218 V C -0.785 175.297 176.094 -0.019 0.000 1.379 218 V CA -0.157 62.152 62.300 0.015 0.000 1.019 218 V CB 2.101 33.939 31.823 0.024 0.000 1.115 218 V HN 1.437 nan 8.190 nan 0.000 0.442 219 S N 2.228 117.886 115.700 -0.071 0.000 2.739 219 S HA 0.507 4.975 4.470 -0.003 0.000 0.306 219 S C 1.300 175.838 174.600 -0.102 0.000 1.115 219 S CA 0.116 58.276 58.200 -0.066 0.000 0.985 219 S CB 1.508 64.670 63.200 -0.063 0.000 1.133 219 S HN 1.846 nan 8.310 nan 0.000 0.541 220 S N 0.169 115.821 115.700 -0.080 0.000 2.399 220 S HA -0.122 4.346 4.470 -0.003 0.000 0.231 220 S C 1.260 175.784 174.600 -0.127 0.000 1.022 220 S CA 0.987 59.134 58.200 -0.089 0.000 0.983 220 S CB -0.675 62.490 63.200 -0.059 0.000 0.803 220 S HN 0.691 nan 8.310 nan 0.000 0.480 221 E N 1.419 121.544 120.200 -0.125 0.000 2.216 221 E HA 0.023 4.371 4.350 -0.003 0.000 0.192 221 E C 2.238 178.705 176.600 -0.221 0.000 0.988 221 E CA 0.668 56.981 56.400 -0.144 0.000 0.834 221 E CB -0.381 29.253 29.700 -0.110 0.000 0.772 221 E HN 0.739 nan 8.360 nan 0.000 0.479 222 Q N 0.027 119.672 119.800 -0.259 0.000 2.079 222 Q HA -0.014 4.324 4.340 -0.003 0.000 0.200 222 Q C 2.296 177.887 176.000 -0.681 0.000 0.974 222 Q CA 0.813 56.365 55.803 -0.418 0.000 0.840 222 Q CB -0.006 28.514 28.738 -0.363 0.000 0.898 222 Q HN 0.249 nan 8.270 nan 0.000 0.430 223 L N -0.075 120.825 121.223 -0.539 0.000 2.201 223 L HA -0.099 4.239 4.340 -0.003 0.000 0.212 223 L C 2.310 178.927 176.870 -0.422 0.000 1.105 223 L CA 0.648 55.164 54.840 -0.541 0.000 0.775 223 L CB -0.384 41.540 42.059 -0.225 0.000 0.913 223 L HN 0.190 nan 8.230 nan 0.000 0.440 224 A N -0.773 121.866 122.820 -0.301 0.000 2.066 224 A HA -0.166 4.152 4.320 -0.003 0.000 0.218 224 A C 2.196 179.644 177.584 -0.227 0.000 1.157 224 A CA 0.951 52.866 52.037 -0.204 0.000 0.670 224 A CB -0.219 18.699 19.000 -0.137 0.000 0.804 224 A HN 0.445 nan 8.150 nan 0.000 0.453 225 Q N -1.402 118.208 119.800 -0.315 0.000 2.123 225 Q HA -0.083 4.255 4.340 -0.003 0.000 0.199 225 Q C 1.600 177.463 176.000 -0.228 0.000 0.966 225 Q CA 1.043 56.685 55.803 -0.270 0.000 0.845 225 Q CB -0.202 28.355 28.738 -0.301 0.000 0.907 225 Q HN 0.674 nan 8.270 nan 0.000 0.439 226 F N 0.816 120.462 119.950 -0.505 0.000 2.075 226 F HA -0.109 4.416 4.527 -0.003 0.000 0.297 226 F C 2.235 177.640 175.800 -0.658 0.000 1.113 226 F CA 1.126 58.639 58.000 -0.812 0.000 1.218 226 F CB -0.614 37.463 39.000 -1.538 0.000 0.984 226 F HN -0.025 nan 8.300 nan 0.000 0.472 227 R N -0.258 120.033 120.500 -0.348 0.000 2.293 227 R HA -0.073 4.265 4.340 -0.003 0.000 0.219 227 R C 2.010 178.313 176.300 0.004 0.000 1.091 227 R CA 1.037 57.099 56.100 -0.064 0.000 1.004 227 R CB -0.254 30.039 30.300 -0.013 0.000 0.865 227 R HN 0.161 nan 8.270 nan 0.000 0.469 228 S N 0.359 116.028 115.700 -0.052 0.000 2.470 228 S HA 0.090 4.559 4.470 -0.003 0.000 0.225 228 S C 0.806 175.395 174.600 -0.018 0.000 1.006 228 S CA 0.095 58.274 58.200 -0.035 0.000 0.934 228 S CB 0.111 63.272 63.200 -0.066 0.000 0.778 228 S HN 0.157 nan 8.310 nan 0.000 0.517 229 L N 1.679 122.895 121.223 -0.012 0.000 2.479 229 L HA 0.194 4.532 4.340 -0.003 0.000 0.270 229 L C -0.060 176.829 176.870 0.031 0.000 1.236 229 L CA 0.141 54.980 54.840 -0.002 0.000 0.823 229 L CB 0.063 42.133 42.059 0.018 0.000 1.098 229 L HN 0.151 nan 8.230 nan 0.000 0.500 230 L N 0.111 121.341 121.223 0.012 0.000 2.341 230 L HA 0.330 4.668 4.340 -0.003 0.000 0.267 230 L C 0.663 177.532 176.870 -0.002 0.000 1.009 230 L CA -0.425 54.421 54.840 0.010 0.000 0.819 230 L CB 2.011 44.066 42.059 -0.006 0.000 1.323 230 L HN 0.681 nan 8.230 nan 0.000 0.425 231 S N -1.190 114.506 115.700 -0.007 0.000 2.535 231 S HA 0.038 4.506 4.470 -0.003 0.000 0.214 231 S C 0.539 175.114 174.600 -0.041 0.000 0.980 231 S CA -0.565 57.615 58.200 -0.032 0.000 0.907 231 S CB -0.506 62.673 63.200 -0.035 0.000 0.790 231 S HN 0.774 nan 8.310 nan 0.000 0.510 232 N N 2.498 121.180 118.700 -0.029 0.000 2.381 232 N HA 0.271 5.009 4.740 -0.003 0.000 0.254 232 N C 0.295 175.786 175.510 -0.031 0.000 1.264 232 N CA -0.415 52.617 53.050 -0.029 0.000 0.942 232 N CB 0.870 39.346 38.487 -0.019 0.000 1.190 232 N HN 0.160 nan 8.380 nan 0.000 0.495 233 V N -2.479 117.418 119.914 -0.029 0.000 3.036 233 V HA 0.274 4.392 4.120 -0.003 0.000 0.308 233 V C 0.545 176.626 176.094 -0.023 0.000 1.070 233 V CA -0.934 61.349 62.300 -0.028 0.000 1.056 233 V CB 0.446 32.253 31.823 -0.027 0.000 1.084 233 V HN 0.864 nan 8.190 nan 0.000 0.471 234 E N 1.343 121.530 120.200 -0.022 0.000 2.414 234 E HA 0.397 4.745 4.350 -0.003 0.000 0.263 234 E C 1.130 177.721 176.600 -0.016 0.000 1.000 234 E CA 0.926 57.315 56.400 -0.019 0.000 0.914 234 E CB 0.210 29.899 29.700 -0.018 0.000 0.948 234 E HN 1.546 nan 8.360 nan 0.000 0.444 235 G N 3.956 112.748 108.800 -0.014 0.000 2.254 235 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.225 235 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.225 235 G C 0.023 174.917 174.900 -0.010 0.000 1.003 235 G CA 0.147 45.240 45.100 -0.011 0.000 0.622 235 G HN 0.630 nan 8.290 nan 0.000 0.507 236 D N 1.401 121.794 120.400 -0.012 0.000 2.451 236 D HA 0.425 5.063 4.640 -0.003 0.000 0.259 236 D C 0.851 177.145 176.300 -0.009 0.000 1.201 236 D CA -0.179 53.815 54.000 -0.010 0.000 1.028 236 D CB 0.273 41.066 40.800 -0.012 0.000 1.095 236 D HN 0.492 nan 8.370 nan 0.000 0.539 237 N N -0.436 118.260 118.700 -0.006 0.000 2.492 237 N HA 0.143 4.881 4.740 -0.003 0.000 0.260 237 N C -0.717 174.791 175.510 -0.004 0.000 1.215 237 N CA -0.441 52.607 53.050 -0.004 0.000 0.923 237 N CB 0.532 39.018 38.487 -0.001 0.000 1.092 237 N HN 0.280 nan 8.380 nan 0.000 0.448 238 A N 1.921 124.739 122.820 -0.002 0.000 2.484 238 A HA 0.339 4.657 4.320 -0.003 0.000 0.268 238 A C -0.184 177.402 177.584 0.004 0.000 1.114 238 A CA -0.492 51.544 52.037 -0.001 0.000 0.780 238 A CB -0.201 18.799 19.000 -0.001 0.000 1.061 238 A HN 0.534 nan 8.150 nan 0.000 0.505 239 V N 6.884 126.800 119.914 0.004 0.000 2.349 239 V HA 0.308 4.426 4.120 -0.003 0.000 0.284 239 V C -2.409 173.695 176.094 0.017 0.000 1.014 239 V CA -1.515 60.791 62.300 0.010 0.000 0.826 239 V CB 1.670 33.495 31.823 0.003 0.000 1.009 239 V HN 0.768 nan 8.190 nan 0.000 0.431 240 P HA 0.307 nan 4.420 nan 0.000 0.275 240 P C -0.234 177.109 177.300 0.071 0.000 1.227 240 P CA -0.347 62.784 63.100 0.051 0.000 0.781 240 P CB 0.509 32.243 31.700 0.056 0.000 0.906 241 M N 2.475 122.148 119.600 0.122 0.000 3.011 241 M HA 0.095 4.573 4.480 -0.003 0.000 0.292 241 M C 1.488 177.971 176.300 0.306 0.000 1.440 241 M CA 0.291 55.694 55.300 0.171 0.000 1.552 241 M CB -0.163 32.603 32.600 0.277 0.000 1.187 241 M HN 0.480 nan 8.290 nan 0.000 0.520 242 Q N 2.221 122.109 119.800 0.147 0.000 2.119 242 Q HA -0.111 4.227 4.340 -0.003 0.000 0.201 242 Q C -0.399 175.791 176.000 0.317 0.000 0.972 242 Q CA 1.444 57.381 55.803 0.223 0.000 0.847 242 Q CB 0.339 29.175 28.738 0.163 0.000 0.903 242 Q HN 0.832 nan 8.270 nan 0.000 0.433 243 H N -2.520 116.599 119.070 0.081 0.000 3.060 243 H HA 0.362 4.916 4.556 -0.003 0.000 0.330 243 H C -1.548 173.450 175.328 -0.550 0.000 1.305 243 H CA -0.845 55.097 56.048 -0.177 0.000 1.209 243 H CB 0.169 29.912 29.762 -0.031 0.000 1.913 243 H HN 0.108 nan 8.280 nan 0.000 0.534 244 N N 1.057 119.305 118.700 -0.754 0.000 2.620 244 N HA 0.130 4.869 4.740 -0.003 0.000 0.277 244 N C -1.684 173.478 175.510 -0.580 0.000 1.726 244 N CA -0.695 51.520 53.050 -1.390 0.000 0.840 244 N CB -0.577 37.227 38.487 -1.138 0.000 1.379 244 N HN 0.842 nan 8.380 nan 0.000 0.506 245 N N -0.709 117.875 118.700 -0.193 0.000 2.354 245 N HA 0.351 5.089 4.740 -0.003 0.000 0.287 245 N C -0.772 174.852 175.510 0.191 0.000 1.016 245 N CA -0.830 52.273 53.050 0.088 0.000 0.871 245 N CB 2.218 40.752 38.487 0.077 0.000 1.299 245 N HN 0.202 nan 8.380 nan 0.000 0.482 246 R N 1.836 122.459 120.500 0.204 0.000 2.500 246 R HA 0.471 4.809 4.340 -0.003 0.000 0.277 246 R C -2.425 173.866 176.300 -0.015 0.000 1.026 246 R CA -1.771 54.396 56.100 0.111 0.000 1.058 246 R CB 0.601 30.985 30.300 0.140 0.000 1.078 246 R HN 0.460 nan 8.270 nan 0.000 0.509 247 P HA 0.014 nan 4.420 nan 0.000 0.269 247 P C -0.714 176.522 177.300 -0.105 0.000 1.209 247 P CA -0.088 62.959 63.100 -0.088 0.000 0.776 247 P CB 0.628 32.264 31.700 -0.106 0.000 0.876 248 T N 0.572 115.057 114.554 -0.115 0.000 2.926 248 T HA 0.177 4.525 4.350 -0.003 0.000 0.307 248 T C -0.003 174.629 174.700 -0.113 0.000 1.059 248 T CA -0.556 61.458 62.100 -0.143 0.000 1.122 248 T CB 0.212 68.990 68.868 -0.151 0.000 0.972 248 T HN 0.271 nan 8.240 nan 0.000 0.545 249 Q N 1.249 120.980 119.800 -0.117 0.000 2.359 249 Q HA 0.451 4.789 4.340 -0.003 0.000 0.275 249 Q C -2.692 173.262 176.000 -0.077 0.000 1.082 249 Q CA -2.415 53.342 55.803 -0.077 0.000 0.849 249 Q CB 0.946 29.656 28.738 -0.046 0.000 1.377 249 Q HN 0.505 nan 8.270 nan 0.000 0.452 250 P HA -0.010 nan 4.420 nan 0.000 0.265 250 P C 0.545 177.821 177.300 -0.041 0.000 1.193 250 P CA -0.155 62.917 63.100 -0.047 0.000 0.765 250 P CB 0.523 32.206 31.700 -0.028 0.000 0.823 251 L N 3.356 124.547 121.223 -0.055 0.000 2.141 251 L HA -0.078 4.260 4.340 -0.003 0.000 0.209 251 L C 0.948 177.814 176.870 -0.006 0.000 1.094 251 L CA 1.406 56.218 54.840 -0.047 0.000 0.763 251 L CB -0.975 41.040 42.059 -0.073 0.000 0.908 251 L HN 0.435 nan 8.230 nan 0.000 0.437 252 K N 0.046 120.442 120.400 -0.007 0.000 3.077 252 K HA -0.240 4.078 4.320 -0.003 0.000 0.264 252 K C 0.982 177.591 176.600 0.015 0.000 1.008 252 K CA 0.639 56.931 56.287 0.007 0.000 0.740 252 K CB -2.493 30.020 32.500 0.021 0.000 1.273 252 K HN 0.625 nan 8.250 nan 0.000 0.477 253 G N 0.046 108.849 108.800 0.006 0.000 2.143 253 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.248 253 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.248 253 G C 0.211 175.125 174.900 0.024 0.000 0.991 253 G CA 0.706 45.812 45.100 0.011 0.000 0.689 253 G HN 0.451 nan 8.290 nan 0.000 0.522 254 R N -0.226 120.294 120.500 0.034 0.000 2.707 254 R HA 0.529 4.867 4.340 -0.003 0.000 0.270 254 R C 0.050 176.377 176.300 0.044 0.000 1.083 254 R CA 0.423 56.562 56.100 0.064 0.000 1.182 254 R CB 0.472 30.836 30.300 0.107 0.000 1.084 254 R HN 0.150 nan 8.270 nan 0.000 0.528 255 T N 1.300 115.897 114.554 0.070 0.000 2.792 255 T HA 0.273 4.621 4.350 -0.003 0.000 0.280 255 T C -0.670 174.083 174.700 0.088 0.000 0.990 255 T CA -0.611 61.522 62.100 0.053 0.000 0.960 255 T CB 1.526 70.423 68.868 0.049 0.000 0.939 255 T HN 0.134 nan 8.240 nan 0.000 0.439 256 V N 5.316 125.260 119.914 0.050 0.000 2.385 256 V HA 0.372 4.491 4.120 -0.003 0.000 0.269 256 V C 0.611 176.776 176.094 0.120 0.000 1.043 256 V CA -0.623 61.735 62.300 0.097 0.000 0.906 256 V CB 0.561 32.372 31.823 -0.020 0.000 0.995 256 V HN 0.698 nan 8.190 nan 0.000 0.467 257 R N 2.943 123.545 120.500 0.170 0.000 2.532 257 R HA 0.837 5.175 4.340 -0.003 0.000 0.272 257 R C -0.275 176.108 176.300 0.137 0.000 1.032 257 R CA -0.410 55.759 56.100 0.115 0.000 1.089 257 R CB 1.653 32.001 30.300 0.081 0.000 1.098 257 R HN 0.778 nan 8.270 nan 0.000 0.526 258 A N 0.223 123.032 122.820 -0.018 0.000 2.435 258 A HA 0.315 4.633 4.320 -0.003 0.000 0.304 258 A C 0.415 177.795 177.584 -0.339 0.000 1.064 258 A CA -0.722 51.160 52.037 -0.259 0.000 0.727 258 A CB 1.657 20.334 19.000 -0.538 0.000 1.284 258 A HN 0.784 nan 8.150 nan 0.000 0.415 259 S N 0.152 115.565 115.700 -0.478 0.000 2.593 259 S HA 0.363 4.831 4.470 -0.003 0.000 0.217 259 S C 0.214 174.767 174.600 -0.077 0.000 0.966 259 S CA 0.558 58.528 58.200 -0.384 0.000 0.914 259 S CB -0.859 61.847 63.200 -0.824 0.000 0.776 259 S HN 1.319 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.718 119.950 -0.387 0.000 2.286 260 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 260 F CA 0.000 57.711 58.000 -0.481 0.000 1.383 260 F CB 0.000 38.793 39.000 -0.345 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574