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 2vgr_1_A DATA FIRST_RESID 21 DATA SEQUENCE KTIWQNYIDA LFETFPQLEI SEVWAKWDGG NVXXXGGDAK LTANIRTGEH DATA SEQUENCE FLKAREAHIV DPNSDIYNTI LYPKTGADLP CFGMDLMKFS DKKVIIVFDF DATA SEQUENCE QHPREKYLFS VDGLPEDDGK YRFFEMGNHF SKNIFVRYCK PDEVDQYLDT DATA SEQUENCE FKLYLTKYKE MIDNNKPVGE DTTVYSDFDT YMTELDPVRG YMKNKFGEGR DATA SEQUENCE SEAFVNDFLF SYK 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.631 176.600 0.051 0.000 0.988 21 K CA 0.000 56.316 56.287 0.048 0.000 0.838 21 K CB 0.000 32.519 32.500 0.032 0.000 1.064 22 T N 0.473 115.065 114.554 0.064 0.000 2.885 22 T HA 0.370 4.720 4.350 -0.000 0.000 0.285 22 T C 1.287 175.925 174.700 -0.104 0.000 1.019 22 T CA -0.740 61.388 62.100 0.047 0.000 1.010 22 T CB 1.091 70.080 68.868 0.201 0.000 1.022 22 T HN 0.718 nan 8.240 nan 0.000 0.466 23 I N -2.114 118.258 120.570 -0.330 0.000 2.756 23 I HA 0.059 4.229 4.170 -0.000 0.000 0.262 23 I C 1.228 177.078 176.117 -0.446 0.000 1.225 23 I CA 0.839 61.849 61.300 -0.483 0.000 1.472 23 I CB -0.295 37.261 38.000 -0.740 0.000 1.094 23 I HN 0.600 nan 8.210 nan 0.000 0.454 24 W N 0.913 122.160 121.300 -0.089 0.000 3.047 24 W HA 0.081 4.740 4.660 -0.001 0.000 0.250 24 W C 2.394 178.830 176.519 -0.139 0.000 1.314 24 W CA -0.357 56.881 57.345 -0.179 0.000 1.540 24 W CB -0.065 29.178 29.460 -0.362 0.000 1.127 24 W HN 0.157 nan 8.180 nan 0.000 0.679 25 Q N 1.232 121.085 119.800 0.088 0.000 2.248 25 Q HA -0.211 4.129 4.340 -0.000 0.000 0.208 25 Q C 1.632 177.668 176.000 0.060 0.000 0.984 25 Q CA 1.661 57.493 55.803 0.049 0.000 0.875 25 Q CB -0.431 28.331 28.738 0.040 0.000 0.910 25 Q HN 0.206 nan 8.270 nan 0.000 0.433 26 N N -1.392 117.362 118.700 0.090 0.000 2.300 26 N HA -0.094 4.646 4.740 -0.000 0.000 0.179 26 N C 1.349 176.857 175.510 -0.003 0.000 1.016 26 N CA 0.980 54.053 53.050 0.038 0.000 0.876 26 N CB -0.258 38.233 38.487 0.006 0.000 0.979 26 N HN 0.415 nan 8.380 nan 0.000 0.432 27 Y N 1.536 121.783 120.300 -0.088 0.000 2.145 27 Y HA -0.015 4.535 4.550 -0.000 0.000 0.286 27 Y C 2.345 178.144 175.900 -0.169 0.000 1.145 27 Y CA 0.743 58.692 58.100 -0.251 0.000 1.148 27 Y CB -0.299 37.832 38.460 -0.549 0.000 0.981 27 Y HN -0.041 nan 8.280 nan 0.000 0.507 28 I N -0.127 120.399 120.570 -0.074 0.000 2.226 28 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 28 I C 1.742 177.902 176.117 0.072 0.000 1.100 28 I CA 1.395 62.624 61.300 -0.119 0.000 1.374 28 I CB -0.405 37.480 38.000 -0.191 0.000 1.057 28 I HN 0.225 nan 8.210 nan 0.000 0.413 29 D N 1.212 121.667 120.400 0.091 0.000 2.117 29 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 29 D C 2.292 178.647 176.300 0.092 0.000 0.987 29 D CA 1.613 55.686 54.000 0.123 0.000 0.829 29 D CB -0.201 40.645 40.800 0.076 0.000 0.961 29 D HN 0.351 nan 8.370 nan 0.000 0.460 30 A N 0.701 123.557 122.820 0.059 0.000 1.933 30 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 30 A C 2.151 179.742 177.584 0.011 0.000 1.175 30 A CA 0.912 52.970 52.037 0.034 0.000 0.628 30 A CB -0.644 18.392 19.000 0.061 0.000 0.814 30 A HN 0.240 nan 8.150 nan 0.000 0.444 31 L N -1.313 119.935 121.223 0.041 0.000 1.970 31 L HA -0.088 4.251 4.340 -0.000 0.000 0.212 31 L C 1.943 178.716 176.870 -0.162 0.000 1.071 31 L CA 2.145 56.924 54.840 -0.102 0.000 0.751 31 L CB -0.695 41.224 42.059 -0.233 0.000 0.889 31 L HN 0.326 nan 8.230 nan 0.000 0.432 32 F N -0.276 119.753 119.950 0.132 0.000 2.748 32 F HA 0.051 4.578 4.527 0.000 0.000 0.299 32 F C 2.317 178.149 175.800 0.053 0.000 1.154 32 F CA 0.526 58.592 58.000 0.109 0.000 1.446 32 F CB -0.620 38.438 39.000 0.096 0.000 1.112 32 F HN 0.220 nan 8.300 nan 0.000 0.584 33 E N -0.120 120.160 120.200 0.133 0.000 2.072 33 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 33 E C 2.073 178.639 176.600 -0.057 0.000 0.982 33 E CA 1.657 58.081 56.400 0.039 0.000 0.803 33 E CB -0.069 29.633 29.700 0.003 0.000 0.755 33 E HN 0.205 nan 8.360 nan 0.000 0.453 34 T N -0.070 114.377 114.554 -0.178 0.000 2.857 34 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 34 T C 0.128 174.480 174.700 -0.579 0.000 1.048 34 T CA 0.829 62.654 62.100 -0.459 0.000 1.139 34 T CB -0.013 68.444 68.868 -0.684 0.000 0.874 34 T HN -0.002 nan 8.240 nan 0.000 0.455 35 F N 1.440 121.433 119.950 0.072 0.000 2.471 35 F HA 0.347 4.873 4.527 -0.000 0.000 0.318 35 F C -1.868 174.042 175.800 0.182 0.000 1.308 35 F CA -3.028 55.047 58.000 0.126 0.000 1.162 35 F CB 1.247 40.282 39.000 0.057 0.000 1.383 35 F HN -0.045 nan 8.300 nan 0.000 0.552 36 P HA -0.224 nan 4.420 nan 0.000 0.223 36 P C 1.306 178.714 177.300 0.180 0.000 1.144 36 P CA 1.213 64.432 63.100 0.198 0.000 0.783 36 P CB 0.191 31.963 31.700 0.120 0.000 0.771 37 Q N -0.058 119.876 119.800 0.222 0.000 2.436 37 Q HA -0.051 4.289 4.340 -0.000 0.000 0.209 37 Q C 0.771 176.859 176.000 0.147 0.000 0.965 37 Q CA 0.556 56.462 55.803 0.172 0.000 0.910 37 Q CB -0.836 28.019 28.738 0.196 0.000 0.980 37 Q HN 0.338 nan 8.270 nan 0.000 0.491 38 L N 4.049 125.377 121.223 0.175 0.000 2.404 38 L HA 0.148 4.488 4.340 -0.000 0.000 0.277 38 L C 0.185 177.067 176.870 0.021 0.000 1.184 38 L CA -0.235 54.675 54.840 0.117 0.000 1.013 38 L CB -0.011 42.162 42.059 0.189 0.000 1.318 38 L HN 0.229 nan 8.230 nan 0.000 0.435 39 E N 3.124 123.332 120.200 0.013 0.000 2.249 39 E HA 0.401 4.751 4.350 -0.000 0.000 0.280 39 E C -0.233 176.358 176.600 -0.016 0.000 1.016 39 E CA -0.871 55.514 56.400 -0.025 0.000 0.830 39 E CB 1.665 31.365 29.700 -0.001 0.000 1.081 39 E HN 0.341 nan 8.360 nan 0.000 0.395 40 I N 3.223 123.770 120.570 -0.038 0.000 2.741 40 I HA -0.163 4.007 4.170 -0.000 0.000 0.288 40 I C 1.153 177.281 176.117 0.018 0.000 1.192 40 I CA 0.626 61.925 61.300 -0.003 0.000 1.426 40 I CB 0.490 38.485 38.000 -0.008 0.000 1.367 40 I HN 0.787 nan 8.210 nan 0.000 0.563 41 S N 4.123 119.846 115.700 0.038 0.000 2.559 41 S HA 0.217 4.687 4.470 -0.000 0.000 0.226 41 S C 0.255 174.890 174.600 0.058 0.000 1.030 41 S CA -0.394 57.832 58.200 0.044 0.000 0.956 41 S CB 0.472 63.700 63.200 0.047 0.000 0.900 41 S HN 0.743 nan 8.310 nan 0.000 0.510 42 E N 0.719 120.966 120.200 0.078 0.000 2.307 42 E HA 0.365 4.715 4.350 -0.000 0.000 0.280 42 E C -1.860 174.810 176.600 0.118 0.000 0.900 42 E CA -0.513 55.949 56.400 0.102 0.000 0.790 42 E CB 2.397 32.186 29.700 0.147 0.000 1.261 42 E HN 0.098 nan 8.360 nan 0.000 0.405 43 V N 5.896 125.854 119.914 0.073 0.000 2.338 43 V HA 0.026 4.146 4.120 -0.000 0.000 0.255 43 V C 0.688 176.804 176.094 0.038 0.000 1.082 43 V CA -0.065 62.265 62.300 0.049 0.000 0.951 43 V CB 0.071 31.894 31.823 0.000 0.000 1.102 43 V HN 0.808 nan 8.190 nan 0.000 0.489 44 W N 4.905 126.143 121.300 -0.104 0.000 2.381 44 W HA 0.182 4.842 4.660 0.000 0.000 0.301 44 W C 0.884 177.228 176.519 -0.292 0.000 1.205 44 W CA 1.115 58.370 57.345 -0.150 0.000 1.285 44 W CB 0.359 29.741 29.460 -0.130 0.000 1.133 44 W HN 0.553 nan 8.180 nan 0.000 0.521 45 A N 0.596 123.180 122.820 -0.393 0.000 2.517 45 A HA 0.531 4.851 4.320 -0.000 0.000 0.297 45 A C -1.372 175.869 177.584 -0.571 0.000 1.050 45 A CA -0.876 50.690 52.037 -0.784 0.000 0.694 45 A CB 1.237 19.212 19.000 -1.708 0.000 1.277 45 A HN -0.069 nan 8.150 nan 0.000 0.400 46 K N 2.262 122.448 120.400 -0.357 0.000 2.507 46 K HA 0.374 4.694 4.320 -0.000 0.000 0.253 46 K C -1.813 174.838 176.600 0.086 0.000 0.969 46 K CA -0.090 56.102 56.287 -0.159 0.000 0.908 46 K CB 1.328 33.802 32.500 -0.044 0.000 1.127 46 K HN 0.650 nan 8.250 nan 0.000 0.437 47 W N 1.606 122.825 121.300 -0.135 0.000 2.736 47 W HA 0.380 5.040 4.660 -0.001 0.000 0.335 47 W C -0.086 176.500 176.519 0.112 0.000 1.059 47 W CA -0.770 56.522 57.345 -0.088 0.000 1.226 47 W CB 1.210 30.476 29.460 -0.324 0.000 1.416 47 W HN 0.350 nan 8.180 nan 0.000 0.505 48 D N 0.626 121.254 120.400 0.381 0.000 2.185 48 D HA 0.675 5.314 4.640 -0.000 0.000 0.247 48 D C 0.316 176.787 176.300 0.285 0.000 1.027 48 D CA -0.044 54.138 54.000 0.303 0.000 0.861 48 D CB 2.691 43.571 40.800 0.134 0.000 1.202 48 D HN 0.505 nan 8.370 nan 0.000 0.453 49 G N -0.594 108.239 108.800 0.055 0.000 2.677 49 G HA2 0.572 4.532 3.960 -0.000 0.000 0.283 49 G HA3 0.572 4.532 3.960 -0.000 0.000 0.283 49 G C 0.160 174.845 174.900 -0.358 0.000 1.221 49 G CA 0.316 45.228 45.100 -0.312 0.000 0.851 49 G HN 0.764 nan 8.290 nan 0.000 0.504 50 G N -0.023 108.489 108.800 -0.480 0.000 2.552 50 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.265 50 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.265 50 G C -0.099 174.686 174.900 -0.190 0.000 1.234 50 G CA 0.293 45.202 45.100 -0.318 0.000 0.944 50 G HN 1.195 nan 8.290 nan 0.000 0.568 51 N N -0.038 118.583 118.700 -0.133 0.000 2.508 51 N HA 0.457 5.197 4.740 -0.000 0.000 0.264 51 N C 0.787 176.254 175.510 -0.071 0.000 1.216 51 N CA 0.027 53.023 53.050 -0.090 0.000 0.943 51 N CB 1.267 39.713 38.487 -0.067 0.000 1.113 51 N HN 0.626 nan 8.380 nan 0.000 0.447 57 G N -0.578 108.217 108.800 -0.009 0.000 2.380 57 G HA2 0.432 4.392 3.960 -0.000 0.000 0.262 57 G HA3 0.432 4.392 3.960 -0.000 0.000 0.262 57 G C 0.539 175.430 174.900 -0.016 0.000 1.243 57 G CA 0.649 45.736 45.100 -0.022 0.000 0.865 57 G HN 0.734 nan 8.290 nan 0.000 0.513 58 D N 0.534 120.911 120.400 -0.039 0.000 2.339 58 D HA 0.195 4.835 4.640 -0.000 0.000 0.217 58 D C 0.991 177.281 176.300 -0.017 0.000 1.050 58 D CA 0.182 54.167 54.000 -0.024 0.000 0.856 58 D CB 0.349 41.132 40.800 -0.028 0.000 0.922 58 D HN 0.411 nan 8.370 nan 0.000 0.518 59 A N 0.415 123.209 122.820 -0.044 0.000 2.304 59 A HA 0.580 4.900 4.320 -0.000 0.000 0.323 59 A C -0.237 177.433 177.584 0.144 0.000 1.195 59 A CA -0.740 51.293 52.037 -0.008 0.000 0.826 59 A CB 1.040 19.897 19.000 -0.238 0.000 1.184 59 A HN 0.002 nan 8.150 nan 0.000 0.496 60 K N 2.232 122.756 120.400 0.208 0.000 2.413 60 K HA 0.423 4.743 4.320 -0.000 0.000 0.257 60 K C -1.668 175.041 176.600 0.181 0.000 0.946 60 K CA -0.642 55.771 56.287 0.210 0.000 0.823 60 K CB 2.238 34.783 32.500 0.074 0.000 1.109 60 K HN 0.582 nan 8.250 nan 0.000 0.427 61 L N 1.941 123.229 121.223 0.107 0.000 2.282 61 L HA 0.380 4.720 4.340 -0.000 0.000 0.288 61 L C -0.726 176.011 176.870 -0.221 0.000 1.033 61 L CA 0.290 55.016 54.840 -0.190 0.000 0.807 61 L CB 1.728 43.406 42.059 -0.635 0.000 1.209 61 L HN 0.461 nan 8.230 nan 0.000 0.423 62 T N 5.120 119.576 114.554 -0.163 0.000 2.770 62 T HA 0.772 5.122 4.350 -0.000 0.000 0.283 62 T C -0.487 174.112 174.700 -0.169 0.000 0.988 62 T CA -0.299 61.721 62.100 -0.133 0.000 0.957 62 T CB 1.204 70.078 68.868 0.009 0.000 0.930 62 T HN 0.787 nan 8.240 nan 0.000 0.443 63 A N 4.456 127.092 122.820 -0.307 0.000 2.311 63 A HA 0.758 5.078 4.320 -0.000 0.000 0.306 63 A C -0.396 177.093 177.584 -0.159 0.000 1.189 63 A CA -0.815 50.933 52.037 -0.483 0.000 0.791 63 A CB 0.571 18.924 19.000 -1.078 0.000 1.172 63 A HN 0.663 nan 8.150 nan 0.000 0.481 64 N N 1.205 119.999 118.700 0.156 0.000 2.269 64 N HA 0.547 5.287 4.740 -0.000 0.000 0.304 64 N C -1.272 174.440 175.510 0.337 0.000 1.072 64 N CA -0.304 52.880 53.050 0.224 0.000 0.802 64 N CB 2.299 40.876 38.487 0.149 0.000 1.348 64 N HN 0.766 nan 8.380 nan 0.000 0.484 65 I N 0.630 121.343 120.570 0.240 0.000 2.433 65 I HA 0.523 4.693 4.170 -0.000 0.000 0.292 65 I C -0.923 175.238 176.117 0.073 0.000 1.001 65 I CA -0.696 60.669 61.300 0.109 0.000 1.119 65 I CB 1.186 39.210 38.000 0.040 0.000 1.289 65 I HN 0.294 nan 8.210 nan 0.000 0.438 66 R N 4.713 125.240 120.500 0.045 0.000 2.670 66 R HA 0.616 4.956 4.340 -0.000 0.000 0.289 66 R C -0.731 175.594 176.300 0.043 0.000 0.965 66 R CA -0.672 55.454 56.100 0.044 0.000 0.899 66 R CB 2.345 32.682 30.300 0.063 0.000 1.173 66 R HN 0.775 nan 8.270 nan 0.000 0.456 67 T N -1.472 113.114 114.554 0.054 0.000 2.883 67 T HA 0.938 5.288 4.350 -0.000 0.000 0.284 67 T C 0.183 174.941 174.700 0.097 0.000 1.041 67 T CA -0.695 61.455 62.100 0.082 0.000 1.007 67 T CB 2.317 71.232 68.868 0.079 0.000 1.220 67 T HN 0.762 nan 8.240 nan 0.000 0.552 68 G N -0.490 108.394 108.800 0.140 0.000 2.336 68 G HA2 0.332 4.292 3.960 -0.000 0.000 0.300 68 G HA3 0.332 4.292 3.960 -0.000 0.000 0.300 68 G C -1.465 173.540 174.900 0.175 0.000 1.375 68 G CA -0.991 44.197 45.100 0.148 0.000 0.885 68 G HN 0.956 nan 8.290 nan 0.000 0.599 69 E N 0.239 120.480 120.200 0.068 0.000 2.480 69 E HA 0.262 4.612 4.350 -0.000 0.000 0.258 69 E C 0.525 177.008 176.600 -0.195 0.000 0.984 69 E CA 0.390 56.695 56.400 -0.160 0.000 0.930 69 E CB 0.024 29.526 29.700 -0.329 0.000 0.936 69 E HN 0.694 nan 8.360 nan 0.000 0.466 70 H N 1.175 120.205 119.070 -0.068 0.000 3.636 70 H HA -0.184 4.372 4.556 -0.000 0.000 0.179 70 H C -1.015 173.946 175.328 -0.611 0.000 0.968 70 H CA 1.188 57.031 56.048 -0.342 0.000 1.220 70 H CB -2.105 27.363 29.762 -0.489 0.000 1.023 70 H HN 0.358 nan 8.280 nan 0.000 0.366 71 F N -0.015 119.977 119.950 0.071 0.000 2.532 71 F HA 0.354 4.880 4.527 -0.000 0.000 0.321 71 F C 1.572 177.416 175.800 0.073 0.000 1.089 71 F CA -0.744 57.291 58.000 0.059 0.000 0.926 71 F CB 1.324 40.336 39.000 0.020 0.000 1.168 71 F HN -0.161 nan 8.300 nan 0.000 0.459 72 L N 1.520 122.914 121.223 0.285 0.000 2.023 72 L HA -0.016 4.324 4.340 -0.000 0.000 0.205 72 L C 0.499 177.491 176.870 0.204 0.000 1.073 72 L CA 1.381 56.352 54.840 0.218 0.000 0.745 72 L CB -0.056 42.141 42.059 0.230 0.000 0.900 72 L HN 0.677 nan 8.230 nan 0.000 0.435 73 K N -1.698 118.839 120.400 0.228 0.000 2.579 73 K HA 0.633 4.953 4.320 -0.000 0.000 0.284 73 K C -1.608 175.062 176.600 0.117 0.000 0.990 73 K CA -0.806 55.554 56.287 0.120 0.000 0.880 73 K CB 1.796 34.286 32.500 -0.017 0.000 1.488 73 K HN -0.168 nan 8.250 nan 0.000 0.425 74 A N 1.765 124.586 122.820 0.002 0.000 2.291 74 A HA 0.624 4.944 4.320 -0.000 0.000 0.311 74 A C -0.975 176.570 177.584 -0.065 0.000 1.224 74 A CA -0.892 51.116 52.037 -0.048 0.000 0.821 74 A CB 0.602 19.549 19.000 -0.088 0.000 1.172 74 A HN 0.753 nan 8.150 nan 0.000 0.494 75 R N 1.679 122.092 120.500 -0.145 0.000 2.343 75 R HA 0.632 4.972 4.340 -0.000 0.000 0.320 75 R C -0.669 175.496 176.300 -0.225 0.000 0.956 75 R CA -0.341 55.565 56.100 -0.323 0.000 0.836 75 R CB 1.170 30.996 30.300 -0.790 0.000 1.151 75 R HN 0.584 nan 8.270 nan 0.000 0.450 76 E N 3.113 123.317 120.200 0.007 0.000 2.186 76 E HA 0.501 4.851 4.350 -0.000 0.000 0.255 76 E C -1.294 175.390 176.600 0.141 0.000 0.881 76 E CA -0.879 55.512 56.400 -0.014 0.000 0.752 76 E CB 1.385 31.139 29.700 0.090 0.000 1.176 76 E HN 0.831 nan 8.360 nan 0.000 0.421 77 A N 4.741 127.580 122.820 0.033 0.000 2.305 77 A HA 0.392 4.712 4.320 -0.000 0.000 0.322 77 A C -1.215 176.393 177.584 0.040 0.000 1.187 77 A CA -0.507 51.616 52.037 0.143 0.000 0.825 77 A CB 0.670 19.886 19.000 0.360 0.000 1.164 77 A HN 0.823 nan 8.150 nan 0.000 0.498 78 H N 2.680 121.743 119.070 -0.011 0.000 3.172 78 H HA 0.497 5.052 4.556 -0.000 0.000 0.322 78 H C -1.595 173.770 175.328 0.061 0.000 1.003 78 H CA -0.561 55.529 56.048 0.070 0.000 1.466 78 H CB 0.693 30.577 29.762 0.203 0.000 1.673 78 H HN 0.591 nan 8.280 nan 0.000 0.512 79 I N 6.161 126.797 120.570 0.110 0.000 2.377 79 I HA 0.286 4.456 4.170 -0.000 0.000 0.293 79 I C -0.348 175.784 176.117 0.026 0.000 0.987 79 I CA -1.046 60.286 61.300 0.053 0.000 1.185 79 I CB 1.762 39.841 38.000 0.132 0.000 1.341 79 I HN 0.277 nan 8.210 nan 0.000 0.455 80 V N 2.739 122.653 119.914 -0.000 0.000 2.686 80 V HA 0.765 4.885 4.120 -0.000 0.000 0.306 80 V C -1.294 174.843 176.094 0.072 0.000 1.065 80 V CA -0.428 61.882 62.300 0.016 0.000 0.894 80 V CB 1.874 33.651 31.823 -0.075 0.000 1.004 80 V HN 0.817 nan 8.190 nan 0.000 0.424 81 D N 3.947 124.401 120.400 0.089 0.000 2.801 81 D HA 0.678 5.318 4.640 -0.000 0.000 0.277 81 D C -2.255 174.074 176.300 0.048 0.000 1.125 81 D CA -1.598 52.442 54.000 0.068 0.000 1.102 81 D CB 0.729 41.576 40.800 0.079 0.000 1.400 81 D HN 0.294 nan 8.370 nan 0.000 0.601 82 P HA -0.017 nan 4.420 nan 0.000 0.215 82 P C 0.363 177.683 177.300 0.033 0.000 1.153 82 P CA 1.555 64.670 63.100 0.025 0.000 0.853 82 P CB 0.034 31.743 31.700 0.015 0.000 0.788 83 N N -1.922 116.810 118.700 0.054 0.000 2.387 83 N HA 0.033 4.773 4.740 -0.000 0.000 0.176 83 N C 0.155 175.713 175.510 0.080 0.000 1.022 83 N CA 0.401 53.491 53.050 0.066 0.000 0.883 83 N CB -0.034 38.503 38.487 0.082 0.000 1.019 83 N HN -0.044 nan 8.380 nan 0.000 0.435 84 S N 0.233 115.997 115.700 0.107 0.000 2.541 84 S HA 0.315 4.785 4.470 -0.000 0.000 0.283 84 S C -1.028 173.616 174.600 0.073 0.000 1.196 84 S CA -0.576 57.682 58.200 0.097 0.000 1.062 84 S CB 1.418 64.718 63.200 0.167 0.000 1.009 84 S HN 0.111 nan 8.310 nan 0.000 0.502 85 D N 2.048 122.483 120.400 0.058 0.000 2.323 85 D HA 0.377 5.017 4.640 -0.000 0.000 0.242 85 D C -1.325 175.155 176.300 0.301 0.000 1.347 85 D CA -0.245 53.870 54.000 0.193 0.000 0.988 85 D CB 0.388 41.291 40.800 0.172 0.000 1.314 85 D HN 0.374 nan 8.370 nan 0.000 0.564 86 I N 3.551 124.262 120.570 0.235 0.000 2.389 86 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 86 I C -1.107 175.138 176.117 0.213 0.000 0.999 86 I CA -1.053 60.302 61.300 0.092 0.000 1.129 86 I CB 1.806 39.779 38.000 -0.046 0.000 1.288 86 I HN 0.267 nan 8.210 nan 0.000 0.444 87 Y N 7.361 127.505 120.300 -0.260 0.000 2.345 87 Y HA 0.441 4.991 4.550 -0.000 0.000 0.331 87 Y C -0.619 175.104 175.900 -0.294 0.000 0.959 87 Y CA -0.525 57.384 58.100 -0.318 0.000 1.204 87 Y CB 0.947 39.034 38.460 -0.622 0.000 1.135 87 Y HN 0.498 nan 8.280 nan 0.000 0.477 88 N N 4.548 122.988 118.700 -0.432 0.000 2.442 88 N HA 0.386 5.126 4.740 -0.000 0.000 0.274 88 N C -1.776 173.468 175.510 -0.443 0.000 1.002 88 N CA -0.097 52.759 53.050 -0.323 0.000 0.910 88 N CB 1.683 40.096 38.487 -0.125 0.000 1.244 88 N HN 0.678 nan 8.380 nan 0.000 0.492 89 T N 4.257 118.577 114.554 -0.390 0.000 2.991 89 T HA 0.486 4.836 4.350 -0.000 0.000 0.303 89 T C -0.131 174.420 174.700 -0.249 0.000 1.015 89 T CA -0.398 61.495 62.100 -0.344 0.000 1.007 89 T CB 0.875 69.510 68.868 -0.389 0.000 1.034 89 T HN 0.325 nan 8.240 nan 0.000 0.446 90 I N 3.576 123.995 120.570 -0.252 0.000 2.378 90 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 90 I C -0.946 175.009 176.117 -0.269 0.000 0.992 90 I CA -1.109 60.007 61.300 -0.307 0.000 1.154 90 I CB 1.623 39.375 38.000 -0.413 0.000 1.315 90 I HN 0.273 nan 8.210 nan 0.000 0.448 91 L N 7.438 128.508 121.223 -0.255 0.000 2.260 91 L HA 0.277 4.617 4.340 -0.000 0.000 0.289 91 L C -0.709 176.089 176.870 -0.120 0.000 1.057 91 L CA -0.171 54.582 54.840 -0.145 0.000 0.811 91 L CB -0.324 41.673 42.059 -0.103 0.000 1.184 91 L HN 0.320 nan 8.230 nan 0.000 0.429 92 Y N 5.487 125.788 120.300 0.002 0.000 2.385 92 Y HA 0.384 4.934 4.550 0.000 0.000 0.341 92 Y C -1.839 174.163 175.900 0.171 0.000 0.965 92 Y CA -2.143 55.892 58.100 -0.107 0.000 1.180 92 Y CB 0.778 39.078 38.460 -0.267 0.000 1.139 92 Y HN 0.478 nan 8.280 nan 0.000 0.502 93 P HA 0.124 nan 4.420 nan 0.000 0.276 93 P C -0.769 176.635 177.300 0.174 0.000 1.252 93 P CA -0.719 62.450 63.100 0.115 0.000 0.802 93 P CB 1.281 32.948 31.700 -0.056 0.000 1.035 94 K N 0.124 120.546 120.400 0.037 0.000 2.518 94 K HA 0.115 4.435 4.320 -0.000 0.000 0.276 94 K C 1.076 177.708 176.600 0.052 0.000 0.974 94 K CA 0.421 56.746 56.287 0.064 0.000 0.986 94 K CB -0.082 32.426 32.500 0.013 0.000 0.901 94 K HN 0.548 nan 8.250 nan 0.000 0.497 95 T N -1.583 112.989 114.554 0.029 0.000 2.810 95 T HA 0.477 4.827 4.350 -0.000 0.000 0.277 95 T C 1.109 175.778 174.700 -0.052 0.000 0.973 95 T CA -0.026 62.047 62.100 -0.045 0.000 0.949 95 T CB 1.373 70.163 68.868 -0.130 0.000 1.075 95 T HN 0.782 nan 8.240 nan 0.000 0.537 96 G N -0.457 108.303 108.800 -0.067 0.000 2.231 96 G HA2 0.036 3.996 3.960 -0.000 0.000 0.206 96 G HA3 0.036 3.996 3.960 -0.000 0.000 0.206 96 G C 0.544 175.414 174.900 -0.049 0.000 0.996 96 G CA 0.053 45.121 45.100 -0.054 0.000 0.645 96 G HN 1.592 nan 8.290 nan 0.000 0.498 97 A N 0.053 122.841 122.820 -0.052 0.000 2.609 97 A HA 0.592 4.912 4.320 -0.000 0.000 0.286 97 A C 0.871 178.444 177.584 -0.019 0.000 1.138 97 A CA 1.515 53.526 52.037 -0.042 0.000 0.960 97 A CB 0.067 19.027 19.000 -0.065 0.000 1.208 97 A HN 1.123 nan 8.150 nan 0.000 0.541 98 D N -0.841 119.545 120.400 -0.023 0.000 3.018 98 D HA -0.173 4.467 4.640 -0.000 0.000 0.224 98 D C -0.064 176.225 176.300 -0.019 0.000 1.185 98 D CA 0.851 54.861 54.000 0.017 0.000 0.858 98 D CB -1.567 39.285 40.800 0.085 0.000 1.112 98 D HN 0.537 nan 8.370 nan 0.000 0.415 99 L N 0.202 121.379 121.223 -0.078 0.000 2.456 99 L HA 0.284 4.624 4.340 -0.000 0.000 0.272 99 L C -1.364 175.327 176.870 -0.298 0.000 1.189 99 L CA -1.242 53.530 54.840 -0.114 0.000 0.846 99 L CB 0.188 42.211 42.059 -0.060 0.000 1.111 99 L HN 0.013 nan 8.230 nan 0.000 0.475 100 P HA 0.129 nan 4.420 nan 0.000 0.276 100 P C -0.754 176.490 177.300 -0.093 0.000 1.252 100 P CA -0.673 62.173 63.100 -0.423 0.000 0.802 100 P CB 0.863 32.260 31.700 -0.505 0.000 1.035 101 C N 0.707 119.839 119.300 -0.280 0.000 2.580 101 C HA 0.351 4.811 4.460 -0.000 0.000 0.371 101 C C 0.540 175.328 174.990 -0.338 0.000 1.308 101 C CA -0.015 58.806 59.018 -0.327 0.000 2.428 101 C CB -0.968 26.349 27.740 -0.705 0.000 2.529 101 C HN 0.490 nan 8.230 nan 0.000 0.657 102 F N 1.124 120.683 119.950 -0.651 0.000 2.402 102 F HA 0.592 5.120 4.527 0.000 0.000 0.355 102 F C 0.416 175.963 175.800 -0.421 0.000 1.123 102 F CA -0.391 57.175 58.000 -0.722 0.000 1.021 102 F CB 0.553 38.903 39.000 -1.082 0.000 1.160 102 F HN 0.638 nan 8.300 nan 0.000 0.451 103 G N 7.136 115.472 108.800 -0.774 0.000 2.420 103 G HA2 0.639 4.599 3.960 -0.000 0.000 0.331 103 G HA3 0.639 4.599 3.960 -0.000 0.000 0.331 103 G C -1.383 173.172 174.900 -0.575 0.000 1.168 103 G CA -0.950 43.844 45.100 -0.511 0.000 0.936 103 G HN 0.737 nan 8.290 nan 0.000 0.479 104 M N 0.969 120.374 119.600 -0.324 0.000 2.324 104 M HA 0.576 5.056 4.480 -0.000 0.000 0.288 104 M C -2.409 173.804 176.300 -0.143 0.000 1.097 104 M CA -0.870 54.320 55.300 -0.184 0.000 0.928 104 M CB 3.013 35.554 32.600 -0.098 0.000 1.648 104 M HN 0.313 nan 8.290 nan 0.000 0.460 105 D N 4.611 124.941 120.400 -0.115 0.000 2.420 105 D HA 0.503 5.143 4.640 -0.000 0.000 0.255 105 D C -1.483 174.657 176.300 -0.267 0.000 1.185 105 D CA -0.155 53.769 54.000 -0.127 0.000 0.904 105 D CB 1.228 42.046 40.800 0.030 0.000 1.102 105 D HN 0.763 nan 8.370 nan 0.000 0.534 106 L N 3.543 124.452 121.223 -0.524 0.000 2.259 106 L HA 0.507 4.847 4.340 -0.000 0.000 0.288 106 L C 0.102 176.548 176.870 -0.707 0.000 1.051 106 L CA -0.240 53.973 54.840 -1.045 0.000 0.824 106 L CB 0.767 41.531 42.059 -2.159 0.000 1.206 106 L HN 0.190 nan 8.230 nan 0.000 0.429 107 M N 4.673 124.069 119.600 -0.340 0.000 2.085 107 M HA 0.334 4.814 4.480 -0.000 0.000 0.309 107 M C -0.524 175.546 176.300 -0.384 0.000 0.947 107 M CA -0.296 54.752 55.300 -0.419 0.000 0.918 107 M CB 2.107 34.367 32.600 -0.567 0.000 1.504 107 M HN 0.371 nan 8.290 nan 0.000 0.420 108 K N 3.263 123.540 120.400 -0.204 0.000 2.316 108 K HA 0.386 4.706 4.320 -0.000 0.000 0.267 108 K C -0.685 175.696 176.600 -0.365 0.000 1.025 108 K CA -0.223 55.950 56.287 -0.191 0.000 0.896 108 K CB 0.737 33.208 32.500 -0.048 0.000 1.124 108 K HN 0.564 nan 8.250 nan 0.000 0.451 109 F N 1.030 120.998 119.950 0.029 0.000 2.274 109 F HA -0.013 4.515 4.527 0.001 0.000 0.288 109 F C 1.412 177.220 175.800 0.014 0.000 1.069 109 F CA 0.055 58.060 58.000 0.008 0.000 1.343 109 F CB 0.278 39.261 39.000 -0.029 0.000 1.089 109 F HN 0.523 nan 8.300 nan 0.000 0.517 110 S N -1.630 114.175 115.700 0.174 0.000 2.841 110 S HA 0.285 4.755 4.470 -0.000 0.000 0.318 110 S C 0.012 174.636 174.600 0.041 0.000 1.127 110 S CA -0.779 57.477 58.200 0.093 0.000 0.883 110 S CB 1.351 64.601 63.200 0.083 0.000 1.271 110 S HN 0.061 nan 8.310 nan 0.000 0.567 111 D N 0.494 120.907 120.400 0.022 0.000 2.325 111 D HA 0.122 4.762 4.640 -0.000 0.000 0.225 111 D C 0.667 176.966 176.300 -0.000 0.000 1.096 111 D CA 0.324 54.322 54.000 -0.003 0.000 0.844 111 D CB 0.241 41.035 40.800 -0.009 0.000 0.925 111 D HN 0.612 nan 8.370 nan 0.000 0.513 112 K N -0.004 120.406 120.400 0.016 0.000 2.553 112 K HA 0.118 4.438 4.320 -0.000 0.000 0.205 112 K C -0.069 176.551 176.600 0.033 0.000 1.168 112 K CA -0.313 55.986 56.287 0.020 0.000 1.043 112 K CB 0.711 33.224 32.500 0.021 0.000 0.967 112 K HN -0.180 nan 8.250 nan 0.000 0.585 113 K N 2.131 122.557 120.400 0.044 0.000 2.507 113 K HA 0.271 4.591 4.320 -0.000 0.000 0.253 113 K C -0.731 175.913 176.600 0.074 0.000 0.969 113 K CA -0.646 55.677 56.287 0.060 0.000 0.908 113 K CB 2.163 34.716 32.500 0.089 0.000 1.127 113 K HN 0.118 nan 8.250 nan 0.000 0.437 114 V N 1.002 120.943 119.914 0.045 0.000 2.769 114 V HA 0.691 4.811 4.120 -0.000 0.000 0.312 114 V C -0.628 175.486 176.094 0.034 0.000 1.061 114 V CA -0.935 61.395 62.300 0.050 0.000 0.931 114 V CB 1.676 33.558 31.823 0.097 0.000 1.010 114 V HN 0.568 nan 8.190 nan 0.000 0.433 115 I N 4.442 125.025 120.570 0.022 0.000 2.465 115 I HA 0.542 4.712 4.170 -0.000 0.000 0.291 115 I C -0.692 175.431 176.117 0.011 0.000 1.014 115 I CA -0.477 60.832 61.300 0.015 0.000 1.093 115 I CB 2.076 40.073 38.000 -0.005 0.000 1.267 115 I HN 0.528 nan 8.210 nan 0.000 0.431 116 I N 6.661 127.239 120.570 0.013 0.000 2.355 116 I HA 0.407 4.577 4.170 -0.000 0.000 0.288 116 I C -0.796 175.255 176.117 -0.111 0.000 0.999 116 I CA -0.680 60.592 61.300 -0.045 0.000 1.163 116 I CB 1.654 39.709 38.000 0.093 0.000 1.316 116 I HN 0.195 nan 8.210 nan 0.000 0.454 117 V N 7.736 127.593 119.914 -0.095 0.000 2.444 117 V HA 0.549 4.669 4.120 -0.000 0.000 0.294 117 V C -0.730 175.346 176.094 -0.030 0.000 1.022 117 V CA -0.617 61.621 62.300 -0.102 0.000 0.850 117 V CB 1.389 33.243 31.823 0.052 0.000 0.992 117 V HN 0.552 nan 8.190 nan 0.000 0.426 118 F N 1.778 121.692 119.950 -0.061 0.000 2.608 118 F HA 0.965 5.492 4.527 0.001 0.000 0.309 118 F C -1.060 174.629 175.800 -0.186 0.000 1.103 118 F CA -0.860 56.996 58.000 -0.241 0.000 0.954 118 F CB 1.958 40.825 39.000 -0.220 0.000 1.267 118 F HN 0.404 nan 8.300 nan 0.000 0.444 119 D N 1.179 121.479 120.400 -0.166 0.000 2.648 119 D HA 0.401 5.041 4.640 -0.000 0.000 0.244 119 D C -1.710 174.505 176.300 -0.143 0.000 1.244 119 D CA -0.699 53.346 54.000 0.075 0.000 0.772 119 D CB 1.943 42.888 40.800 0.241 0.000 1.379 119 D HN 0.400 nan 8.370 nan 0.000 0.428 120 F N 1.413 121.551 119.950 0.313 0.000 2.444 120 F HA 0.325 4.852 4.527 -0.001 0.000 0.360 120 F C 0.932 176.692 175.800 -0.067 0.000 1.106 120 F CA -0.158 57.919 58.000 0.129 0.000 1.170 120 F CB 0.691 39.841 39.000 0.251 0.000 1.113 120 F HN -0.096 nan 8.300 nan 0.000 0.521 121 Q N 3.230 122.933 119.800 -0.162 0.000 2.394 121 Q HA 0.180 4.520 4.340 -0.000 0.000 0.259 121 Q C -0.663 175.067 176.000 -0.449 0.000 1.021 121 Q CA -0.594 54.989 55.803 -0.367 0.000 0.805 121 Q CB 1.614 30.002 28.738 -0.583 0.000 1.226 121 Q HN 0.557 nan 8.270 nan 0.000 0.476 122 H N 4.546 123.440 119.070 -0.292 0.000 2.548 122 H HA 0.137 4.693 4.556 -0.000 0.000 0.331 122 H C -1.671 173.627 175.328 -0.049 0.000 1.093 122 H CA -1.968 53.970 56.048 -0.183 0.000 1.367 122 H CB 1.596 31.322 29.762 -0.061 0.000 1.455 122 H HN 0.430 nan 8.280 nan 0.000 0.519 123 P HA -0.078 nan 4.420 nan 0.000 0.223 123 P C 0.519 178.039 177.300 0.366 0.000 1.151 123 P CA 0.639 63.852 63.100 0.189 0.000 0.787 123 P CB 0.474 32.193 31.700 0.033 0.000 0.788 124 R N 2.083 122.849 120.500 0.444 0.000 2.296 124 R HA 0.066 4.406 4.340 -0.000 0.000 0.323 124 R C 0.627 177.003 176.300 0.126 0.000 1.067 124 R CA -0.063 56.184 56.100 0.245 0.000 0.946 124 R CB 0.226 30.597 30.300 0.119 0.000 0.991 124 R HN 0.295 nan 8.270 nan 0.000 0.448 125 E N 4.414 124.646 120.200 0.052 0.000 2.418 125 E HA -0.047 4.303 4.350 -0.000 0.000 0.261 125 E C -0.093 176.450 176.600 -0.095 0.000 1.070 125 E CA -0.558 55.739 56.400 -0.172 0.000 0.931 125 E CB 0.541 30.226 29.700 -0.025 0.000 0.954 125 E HN 0.383 nan 8.360 nan 0.000 0.439 126 K N -0.768 119.538 120.400 -0.156 0.000 3.584 126 K HA -0.245 4.075 4.320 -0.000 0.000 0.300 126 K C -0.543 176.065 176.600 0.013 0.000 1.285 126 K CA 1.544 57.798 56.287 -0.056 0.000 1.008 126 K CB -2.228 30.263 32.500 -0.015 0.000 1.271 126 K HN 0.780 nan 8.250 nan 0.000 0.447 127 Y N 1.558 121.778 120.300 -0.134 0.000 2.313 127 Y HA 0.502 5.052 4.550 0.000 0.000 0.332 127 Y C -0.221 175.636 175.900 -0.072 0.000 1.071 127 Y CA -1.703 56.330 58.100 -0.113 0.000 1.169 127 Y CB 0.797 39.154 38.460 -0.172 0.000 1.192 127 Y HN 0.034 nan 8.280 nan 0.000 0.487 128 L N 8.630 129.578 121.223 -0.458 0.000 2.257 128 L HA 0.378 4.718 4.340 -0.000 0.000 0.290 128 L C -1.368 175.028 176.870 -0.791 0.000 1.044 128 L CA -0.340 54.230 54.840 -0.450 0.000 0.810 128 L CB -0.171 41.774 42.059 -0.191 0.000 1.193 128 L HN 0.639 nan 8.230 nan 0.000 0.425 129 F N 4.802 124.301 119.950 -0.751 0.000 2.397 129 F HA 0.756 5.283 4.527 -0.001 0.000 0.331 129 F C 0.131 175.798 175.800 -0.222 0.000 1.090 129 F CA 0.130 57.815 58.000 -0.525 0.000 1.065 129 F CB 1.539 40.369 39.000 -0.283 0.000 1.184 129 F HN 0.637 nan 8.300 nan 0.000 0.499 130 S N 3.170 118.345 115.700 -0.875 0.000 2.625 130 S HA 0.822 5.292 4.470 -0.000 0.000 0.271 130 S C -1.914 172.185 174.600 -0.835 0.000 1.161 130 S CA -0.888 56.948 58.200 -0.607 0.000 0.820 130 S CB 1.631 64.652 63.200 -0.298 0.000 1.137 130 S HN 0.578 nan 8.310 nan 0.000 0.470 131 V N 1.756 121.363 119.914 -0.512 0.000 2.482 131 V HA 0.462 4.582 4.120 -0.000 0.000 0.295 131 V C -0.992 174.947 176.094 -0.259 0.000 1.026 131 V CA -0.535 61.502 62.300 -0.439 0.000 0.856 131 V CB 1.368 32.886 31.823 -0.508 0.000 1.001 131 V HN 0.998 nan 8.190 nan 0.000 0.424 132 D N 3.189 123.467 120.400 -0.203 0.000 2.350 132 D HA 0.552 5.192 4.640 -0.000 0.000 0.249 132 D C 1.062 177.305 176.300 -0.096 0.000 1.119 132 D CA 1.811 55.735 54.000 -0.127 0.000 0.886 132 D CB 1.533 42.270 40.800 -0.105 0.000 1.195 132 D HN 0.885 nan 8.370 nan 0.000 0.437 133 G N 2.503 111.267 108.800 -0.060 0.000 2.253 133 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.209 133 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.209 133 G C 0.161 175.052 174.900 -0.014 0.000 0.997 133 G CA -0.112 44.968 45.100 -0.034 0.000 0.640 133 G HN 0.476 nan 8.290 nan 0.000 0.496 134 L N 1.636 122.837 121.223 -0.037 0.000 2.375 134 L HA 0.504 4.844 4.340 -0.000 0.000 0.268 134 L C -1.883 175.045 176.870 0.097 0.000 1.058 134 L CA -2.183 52.649 54.840 -0.012 0.000 0.803 134 L CB 1.222 43.177 42.059 -0.173 0.000 1.212 134 L HN -0.114 nan 8.230 nan 0.000 0.451 135 P HA 0.029 nan 4.420 nan 0.000 0.266 135 P C -1.344 176.101 177.300 0.242 0.000 1.195 135 P CA 0.065 63.336 63.100 0.286 0.000 0.768 135 P CB 0.311 32.308 31.700 0.494 0.000 0.838 136 E N 1.270 121.563 120.200 0.156 0.000 2.308 136 E HA 0.396 4.746 4.350 -0.000 0.000 0.275 136 E C -1.412 175.232 176.600 0.074 0.000 0.890 136 E CA -1.039 55.430 56.400 0.115 0.000 0.754 136 E CB 1.191 30.937 29.700 0.076 0.000 1.207 136 E HN 0.267 nan 8.360 nan 0.000 0.426 137 D N 2.207 122.636 120.400 0.048 0.000 4.693 137 D HA -0.114 4.526 4.640 -0.000 0.000 0.242 137 D C -0.903 175.431 176.300 0.056 0.000 1.084 137 D CA 0.722 54.756 54.000 0.057 0.000 1.227 137 D CB -0.662 40.198 40.800 0.099 0.000 0.779 137 D HN 0.658 nan 8.370 nan 0.000 0.380 138 D N 1.130 121.555 120.400 0.041 0.000 5.247 138 D HA 0.106 4.746 4.640 -0.000 0.000 0.184 138 D C 1.628 177.941 176.300 0.022 0.000 1.197 138 D CA 2.461 56.481 54.000 0.033 0.000 0.747 138 D CB -0.176 40.637 40.800 0.021 0.000 1.304 138 D HN 0.883 nan 8.370 nan 0.000 0.732 139 G N 2.824 111.645 108.800 0.034 0.000 2.159 139 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.227 139 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.227 139 G C 1.223 176.160 174.900 0.062 0.000 0.986 139 G CA 0.281 45.421 45.100 0.066 0.000 0.651 139 G HN 0.428 nan 8.290 nan 0.000 0.523 140 K N -0.507 119.918 120.400 0.043 0.000 2.432 140 K HA 0.205 4.525 4.320 -0.000 0.000 0.196 140 K C 0.864 177.484 176.600 0.033 0.000 1.038 140 K CA -0.210 56.091 56.287 0.022 0.000 0.986 140 K CB -0.237 32.263 32.500 -0.000 0.000 0.782 140 K HN 0.530 nan 8.250 nan 0.000 0.485 141 Y N 1.418 121.681 120.300 -0.063 0.000 2.717 141 Y HA -0.126 4.425 4.550 0.000 0.000 0.330 141 Y C 1.571 177.442 175.900 -0.049 0.000 1.217 141 Y CA 0.026 58.081 58.100 -0.075 0.000 1.506 141 Y CB 0.580 38.997 38.460 -0.072 0.000 1.268 141 Y HN -0.066 nan 8.280 nan 0.000 0.561 142 R N 4.245 124.263 120.500 -0.802 0.000 2.093 142 R HA -0.129 4.211 4.340 -0.000 0.000 0.224 142 R C 1.417 177.416 176.300 -0.501 0.000 1.101 142 R CA 1.201 56.997 56.100 -0.507 0.000 0.979 142 R CB -0.401 29.684 30.300 -0.359 0.000 0.877 142 R HN 0.771 nan 8.270 nan 0.000 0.441 143 F N -0.198 119.122 119.950 -1.050 0.000 2.615 143 F HA 0.241 4.767 4.527 -0.002 0.000 0.297 143 F C -0.121 175.337 175.800 -0.570 0.000 1.124 143 F CA 0.483 58.019 58.000 -0.774 0.000 1.451 143 F CB 0.355 38.810 39.000 -0.909 0.000 1.103 143 F HN -0.176 nan 8.300 nan 0.000 0.569 144 F N 0.101 119.974 119.950 -0.127 0.000 2.546 144 F HA 0.300 4.828 4.527 0.002 0.000 0.320 144 F C -0.061 175.680 175.800 -0.100 0.000 1.076 144 F CA -1.212 56.663 58.000 -0.208 0.000 0.928 144 F CB 1.298 39.883 39.000 -0.693 0.000 1.189 144 F HN -0.350 nan 8.300 nan 0.000 0.465 145 E N 4.008 124.372 120.200 0.273 0.000 2.081 145 E HA 0.246 4.596 4.350 -0.000 0.000 0.276 145 E C -0.542 176.202 176.600 0.240 0.000 0.950 145 E CA -0.733 55.791 56.400 0.206 0.000 0.776 145 E CB 1.089 30.901 29.700 0.188 0.000 1.094 145 E HN 0.663 nan 8.360 nan 0.000 0.402 146 M N 4.554 124.257 119.600 0.172 0.000 2.260 146 M HA 0.113 4.593 4.480 -0.000 0.000 0.348 146 M C 0.919 177.285 176.300 0.110 0.000 1.342 146 M CA 1.950 57.352 55.300 0.169 0.000 1.040 146 M CB 0.146 32.817 32.600 0.118 0.000 1.810 146 M HN 0.890 nan 8.290 nan 0.000 0.453 147 G N 3.459 112.314 108.800 0.093 0.000 2.195 147 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.246 147 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.246 147 G C -0.177 174.689 174.900 -0.055 0.000 0.984 147 G CA 0.342 45.442 45.100 -0.001 0.000 0.633 147 G HN 0.770 nan 8.290 nan 0.000 0.525 148 N N 0.404 119.076 118.700 -0.046 0.000 2.776 148 N HA 0.492 5.232 4.740 -0.000 0.000 0.245 148 N C 0.872 176.176 175.510 -0.344 0.000 1.121 148 N CA -0.295 52.593 53.050 -0.270 0.000 0.852 148 N CB 0.017 38.349 38.487 -0.258 0.000 1.142 148 N HN 0.302 nan 8.380 nan 0.000 0.514 149 H N -0.108 118.868 119.070 -0.157 0.000 3.641 149 H HA -0.210 4.346 4.556 -0.000 0.000 0.193 149 H C -0.912 174.039 175.328 -0.629 0.000 1.013 149 H CA 1.053 56.916 56.048 -0.309 0.000 1.212 149 H CB -1.765 27.857 29.762 -0.232 0.000 1.089 149 H HN 0.350 nan 8.280 nan 0.000 0.339 150 F N 0.804 120.796 119.950 0.071 0.000 2.540 150 F HA 0.441 4.970 4.527 0.002 0.000 0.317 150 F C 0.796 176.656 175.800 0.100 0.000 1.104 150 F CA -0.278 57.772 58.000 0.083 0.000 0.913 150 F CB 1.736 40.786 39.000 0.082 0.000 1.170 150 F HN 0.043 nan 8.300 nan 0.000 0.450 151 S N 1.763 117.669 115.700 0.342 0.000 2.707 151 S HA 0.287 4.757 4.470 -0.000 0.000 0.276 151 S C 1.161 175.904 174.600 0.238 0.000 1.179 151 S CA -0.631 57.747 58.200 0.297 0.000 0.992 151 S CB 1.373 64.862 63.200 0.482 0.000 1.030 151 S HN 0.808 nan 8.310 nan 0.000 0.554 152 K N 0.559 121.043 120.400 0.139 0.000 2.211 152 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 152 K C 0.514 177.207 176.600 0.156 0.000 1.047 152 K CA 1.734 58.079 56.287 0.097 0.000 0.935 152 K CB -0.462 32.043 32.500 0.009 0.000 0.728 152 K HN 0.747 nan 8.250 nan 0.000 0.452 153 N N 0.560 119.407 118.700 0.246 0.000 2.273 153 N HA 0.141 4.881 4.740 -0.000 0.000 0.231 153 N C -0.479 175.351 175.510 0.534 0.000 1.134 153 N CA -0.227 53.034 53.050 0.352 0.000 0.856 153 N CB 0.477 39.152 38.487 0.314 0.000 1.068 153 N HN 0.172 nan 8.380 nan 0.000 0.510 154 I N 1.237 122.040 120.570 0.387 0.000 2.741 154 I HA -0.070 4.100 4.170 -0.000 0.000 0.288 154 I C -0.712 175.502 176.117 0.162 0.000 1.192 154 I CA 0.186 61.670 61.300 0.307 0.000 1.426 154 I CB 0.199 38.339 38.000 0.234 0.000 1.367 154 I HN 0.052 nan 8.210 nan 0.000 0.563 155 F N 8.107 127.945 119.950 -0.187 0.000 2.361 155 F HA 0.488 5.016 4.527 0.002 0.000 0.364 155 F C -0.854 174.571 175.800 -0.625 0.000 1.120 155 F CA -0.432 57.255 58.000 -0.521 0.000 1.102 155 F CB 0.946 39.263 39.000 -1.138 0.000 1.183 155 F HN 0.111 nan 8.300 nan 0.000 0.476 156 V N 6.832 126.255 119.914 -0.818 0.000 2.487 156 V HA 0.658 4.777 4.120 -0.000 0.000 0.298 156 V C -0.459 175.156 176.094 -0.798 0.000 1.028 156 V CA -0.807 61.062 62.300 -0.718 0.000 0.860 156 V CB 1.630 32.957 31.823 -0.825 0.000 0.991 156 V HN 0.578 nan 8.190 nan 0.000 0.427 157 R N 2.493 122.665 120.500 -0.547 0.000 2.795 157 R HA 0.595 4.934 4.340 -0.000 0.000 0.275 157 R C -1.795 174.571 176.300 0.110 0.000 0.981 157 R CA -0.828 55.058 56.100 -0.356 0.000 0.917 157 R CB 2.195 32.107 30.300 -0.647 0.000 1.202 157 R HN 0.560 nan 8.270 nan 0.000 0.469 158 Y N 0.485 120.741 120.300 -0.073 0.000 2.352 158 Y HA 0.475 5.025 4.550 -0.001 0.000 0.339 158 Y C 0.700 176.663 175.900 0.104 0.000 0.992 158 Y CA -1.178 56.939 58.100 0.027 0.000 1.100 158 Y CB 1.246 39.721 38.460 0.026 0.000 1.192 158 Y HN 0.772 nan 8.280 nan 0.000 0.458 159 C N 0.632 120.082 119.300 0.249 0.000 3.213 159 C HA 0.719 5.179 4.460 -0.000 0.000 0.378 159 C C -1.131 173.937 174.990 0.129 0.000 2.095 159 C CA -1.399 57.750 59.018 0.219 0.000 1.161 159 C CB 1.458 29.387 27.740 0.315 0.000 2.466 159 C HN 0.717 nan 8.230 nan 0.000 0.426 160 K N 0.920 121.377 120.400 0.095 0.000 2.123 160 K HA 0.473 4.793 4.320 -0.000 0.000 0.259 160 K C -2.038 174.560 176.600 -0.004 0.000 0.960 160 K CA -1.458 54.851 56.287 0.038 0.000 0.872 160 K CB 1.697 34.211 32.500 0.024 0.000 1.079 160 K HN 0.354 nan 8.250 nan 0.000 0.440 161 P HA -0.281 nan 4.420 nan 0.000 0.217 161 P C 0.431 177.651 177.300 -0.133 0.000 1.158 161 P CA 1.597 64.608 63.100 -0.148 0.000 0.887 161 P CB 0.044 31.660 31.700 -0.141 0.000 0.792 162 D N -0.397 119.956 120.400 -0.078 0.000 2.348 162 D HA -0.150 4.490 4.640 -0.000 0.000 0.216 162 D C 0.998 177.269 176.300 -0.047 0.000 0.970 162 D CA 0.763 54.725 54.000 -0.065 0.000 0.889 162 D CB -0.398 40.375 40.800 -0.044 0.000 0.912 162 D HN 0.461 nan 8.370 nan 0.000 0.524 163 E N 1.076 121.257 120.200 -0.031 0.000 2.548 163 E HA 0.072 4.422 4.350 -0.000 0.000 0.206 163 E C 2.026 178.626 176.600 -0.000 0.000 1.005 163 E CA -0.063 56.322 56.400 -0.025 0.000 0.951 163 E CB 0.299 29.989 29.700 -0.017 0.000 1.035 163 E HN 0.190 nan 8.360 nan 0.000 0.470 164 V N -0.733 119.202 119.914 0.035 0.000 2.407 164 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 164 V C 1.337 177.613 176.094 0.302 0.000 1.055 164 V CA 1.849 64.262 62.300 0.188 0.000 1.049 164 V CB -0.443 31.398 31.823 0.031 0.000 0.662 164 V HN 0.011 nan 8.190 nan 0.000 0.455 165 D N 0.715 121.205 120.400 0.151 0.000 2.378 165 D HA -0.083 4.557 4.640 -0.000 0.000 0.227 165 D C 2.318 178.620 176.300 0.003 0.000 1.012 165 D CA 1.209 55.270 54.000 0.102 0.000 0.905 165 D CB -0.144 40.673 40.800 0.028 0.000 0.895 165 D HN 0.900 nan 8.370 nan 0.000 0.532 166 Q N -0.431 119.310 119.800 -0.099 0.000 2.224 166 Q HA -0.183 4.157 4.340 -0.000 0.000 0.203 166 Q C 0.778 176.672 176.000 -0.177 0.000 0.970 166 Q CA 1.143 56.808 55.803 -0.229 0.000 0.865 166 Q CB -0.331 28.159 28.738 -0.413 0.000 0.922 166 Q HN 0.322 nan 8.270 nan 0.000 0.445 167 Y N -0.126 120.307 120.300 0.221 0.000 2.457 167 Y HA 0.150 4.699 4.550 -0.000 0.000 0.263 167 Y C 1.533 177.497 175.900 0.106 0.000 1.164 167 Y CA -0.590 57.657 58.100 0.246 0.000 1.274 167 Y CB 0.156 38.884 38.460 0.447 0.000 1.097 167 Y HN 0.098 nan 8.280 nan 0.000 0.523 168 L N 0.610 121.860 121.223 0.044 0.000 2.042 168 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 168 L C 1.733 178.540 176.870 -0.104 0.000 1.076 168 L CA 1.935 56.601 54.840 -0.290 0.000 0.749 168 L CB -0.518 41.342 42.059 -0.332 0.000 0.893 168 L HN 0.150 nan 8.230 nan 0.000 0.432 169 D N -1.383 119.007 120.400 -0.016 0.000 2.144 169 D HA -0.152 4.488 4.640 -0.000 0.000 0.200 169 D C 1.964 178.295 176.300 0.051 0.000 0.978 169 D CA 1.795 55.801 54.000 0.010 0.000 0.833 169 D CB -0.040 40.778 40.800 0.030 0.000 0.961 169 D HN 0.383 nan 8.370 nan 0.000 0.470 170 T N 0.896 115.513 114.554 0.105 0.000 2.720 170 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 170 T C 1.684 176.445 174.700 0.100 0.000 1.037 170 T CA 0.622 62.809 62.100 0.144 0.000 1.144 170 T CB -0.451 68.472 68.868 0.092 0.000 0.864 170 T HN 0.083 nan 8.240 nan 0.000 0.444 171 F N 2.151 121.943 119.950 -0.263 0.000 2.091 171 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 171 F C 2.134 177.752 175.800 -0.304 0.000 1.103 171 F CA 1.396 59.029 58.000 -0.612 0.000 1.228 171 F CB -0.239 38.338 39.000 -0.705 0.000 0.984 171 F HN 0.022 nan 8.300 nan 0.000 0.477 172 K N -0.379 119.907 120.400 -0.190 0.000 2.211 172 K HA -0.147 4.173 4.320 -0.000 0.000 0.203 172 K C 1.924 178.432 176.600 -0.153 0.000 1.050 172 K CA 1.171 57.323 56.287 -0.224 0.000 0.945 172 K CB -0.421 32.008 32.500 -0.118 0.000 0.732 172 K HN 0.280 nan 8.250 nan 0.000 0.451 173 L N 0.082 121.291 121.223 -0.024 0.000 2.027 173 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 173 L C 1.837 178.760 176.870 0.087 0.000 1.074 173 L CA 1.718 56.589 54.840 0.051 0.000 0.745 173 L CB -0.491 41.648 42.059 0.133 0.000 0.898 173 L HN 0.078 nan 8.230 nan 0.000 0.433 174 Y N -0.351 119.897 120.300 -0.085 0.000 2.224 174 Y HA -0.206 4.344 4.550 -0.000 0.000 0.289 174 Y C 2.412 178.105 175.900 -0.345 0.000 1.146 174 Y CA 1.621 59.694 58.100 -0.044 0.000 1.182 174 Y CB -0.658 37.773 38.460 -0.049 0.000 0.983 174 Y HN 0.146 nan 8.280 nan 0.000 0.524 175 L N -1.208 119.742 121.223 -0.455 0.000 2.046 175 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 175 L C 2.284 179.008 176.870 -0.244 0.000 1.077 175 L CA 1.756 56.285 54.840 -0.517 0.000 0.747 175 L CB -1.012 40.664 42.059 -0.639 0.000 0.896 175 L HN 0.181 nan 8.230 nan 0.000 0.432 176 T N -0.616 113.830 114.554 -0.180 0.000 2.684 176 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 176 T C 1.932 176.614 174.700 -0.031 0.000 1.036 176 T CA 1.029 63.059 62.100 -0.116 0.000 1.148 176 T CB -0.091 68.725 68.868 -0.086 0.000 0.863 176 T HN 0.134 nan 8.240 nan 0.000 0.436 177 K N 0.599 121.021 120.400 0.036 0.000 2.097 177 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 177 K C 1.999 178.728 176.600 0.214 0.000 1.049 177 K CA 1.220 57.565 56.287 0.096 0.000 0.933 177 K CB -0.756 31.809 32.500 0.108 0.000 0.717 177 K HN 0.451 nan 8.250 nan 0.000 0.442 178 Y N 2.019 122.424 120.300 0.175 0.000 2.184 178 Y HA -0.134 4.416 4.550 0.000 0.000 0.290 178 Y C 2.473 178.522 175.900 0.249 0.000 1.129 178 Y CA 1.520 59.776 58.100 0.260 0.000 1.144 178 Y CB -0.176 38.349 38.460 0.108 0.000 0.995 178 Y HN 0.008 nan 8.280 nan 0.000 0.513 179 K N 0.478 120.992 120.400 0.190 0.000 2.034 179 K HA -0.327 3.993 4.320 -0.000 0.000 0.214 179 K C 2.206 178.803 176.600 -0.005 0.000 1.051 179 K CA 2.196 58.524 56.287 0.068 0.000 0.931 179 K CB -0.410 31.957 32.500 -0.221 0.000 0.715 179 K HN 0.473 nan 8.250 nan 0.000 0.446 180 E N 0.315 120.503 120.200 -0.020 0.000 2.086 180 E HA -0.275 4.075 4.350 -0.000 0.000 0.200 180 E C 2.014 178.581 176.600 -0.055 0.000 1.012 180 E CA 2.373 58.753 56.400 -0.034 0.000 0.812 180 E CB -0.155 29.532 29.700 -0.022 0.000 0.743 180 E HN 0.571 nan 8.360 nan 0.000 0.453 181 M N -0.764 118.804 119.600 -0.054 0.000 2.349 181 M HA 0.006 4.486 4.480 -0.000 0.000 0.266 181 M C 1.881 178.072 176.300 -0.181 0.000 1.076 181 M CA 0.895 56.150 55.300 -0.075 0.000 1.126 181 M CB -0.064 32.543 32.600 0.012 0.000 1.392 181 M HN -0.010 nan 8.290 nan 0.000 0.440 182 I N 1.660 122.065 120.570 -0.275 0.000 2.133 182 I HA -0.208 3.962 4.170 -0.000 0.000 0.238 182 I C 1.708 177.601 176.117 -0.373 0.000 1.074 182 I CA 1.641 62.711 61.300 -0.382 0.000 1.342 182 I CB -1.298 36.465 38.000 -0.395 0.000 1.053 182 I HN 0.298 nan 8.210 nan 0.000 0.404 183 D N 1.193 121.456 120.400 -0.228 0.000 2.182 183 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 183 D C 1.747 177.946 176.300 -0.167 0.000 0.986 183 D CA 1.057 54.944 54.000 -0.189 0.000 0.847 183 D CB -0.332 40.430 40.800 -0.063 0.000 0.942 183 D HN 0.295 nan 8.370 nan 0.000 0.467 184 N N -0.045 118.573 118.700 -0.137 0.000 2.422 184 N HA 0.013 4.753 4.740 -0.000 0.000 0.181 184 N C 1.057 176.502 175.510 -0.108 0.000 1.080 184 N CA 0.296 53.287 53.050 -0.099 0.000 0.893 184 N CB 0.159 38.605 38.487 -0.068 0.000 0.973 184 N HN 0.223 nan 8.380 nan 0.000 0.456 185 N N 0.583 119.190 118.700 -0.156 0.000 2.397 185 N HA 0.074 4.814 4.740 -0.000 0.000 0.190 185 N C -0.518 174.881 175.510 -0.184 0.000 1.099 185 N CA 0.112 53.077 53.050 -0.143 0.000 0.876 185 N CB 0.816 39.227 38.487 -0.126 0.000 1.143 185 N HN 0.014 nan 8.380 nan 0.000 0.468 186 K N 1.645 121.847 120.400 -0.329 0.000 3.777 186 K HA -0.131 4.189 4.320 -0.000 0.000 0.276 186 K C -2.535 173.970 176.600 -0.158 0.000 0.877 186 K CA 0.046 56.084 56.287 -0.414 0.000 0.724 186 K CB -0.817 31.552 32.500 -0.219 0.000 1.589 186 K HN 0.336 nan 8.250 nan 0.000 0.444 187 P HA -0.005 nan 4.420 nan 0.000 0.272 187 P C 0.560 177.859 177.300 -0.002 0.000 1.223 187 P CA -0.063 62.994 63.100 -0.072 0.000 0.784 187 P CB 1.149 32.792 31.700 -0.095 0.000 0.923 188 V N -2.444 117.468 119.914 -0.003 0.000 3.411 188 V HA 0.385 4.505 4.120 -0.000 0.000 0.287 188 V C 0.832 176.926 176.094 0.000 0.000 1.543 188 V CA 0.413 62.720 62.300 0.012 0.000 1.028 188 V CB -0.170 31.661 31.823 0.014 0.000 0.840 188 V HN 0.576 nan 8.190 nan 0.000 0.435 189 G N 0.604 109.396 108.800 -0.012 0.000 2.636 189 G HA2 0.451 4.411 3.960 -0.000 0.000 0.246 189 G HA3 0.451 4.411 3.960 -0.000 0.000 0.246 189 G C -0.012 174.880 174.900 -0.014 0.000 1.216 189 G CA 0.001 45.088 45.100 -0.022 0.000 0.854 189 G HN 0.540 nan 8.290 nan 0.000 0.572 190 E N -0.506 119.678 120.200 -0.027 0.000 3.306 190 E HA 0.059 4.409 4.350 -0.000 0.000 0.197 190 E C -0.934 175.621 176.600 -0.075 0.000 0.980 190 E CA -0.299 56.084 56.400 -0.028 0.000 1.259 190 E CB 0.772 30.464 29.700 -0.013 0.000 1.112 190 E HN 0.403 nan 8.360 nan 0.000 0.458 191 D N 1.301 121.639 120.400 -0.103 0.000 2.468 191 D HA -0.019 4.621 4.640 -0.000 0.000 0.218 191 D C 1.322 177.481 176.300 -0.235 0.000 1.155 191 D CA 0.045 53.957 54.000 -0.146 0.000 0.924 191 D CB 0.794 41.514 40.800 -0.133 0.000 1.029 191 D HN 0.169 nan 8.370 nan 0.000 0.515 192 T N -0.419 113.962 114.554 -0.288 0.000 3.051 192 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 192 T C 1.693 176.182 174.700 -0.352 0.000 1.127 192 T CA 1.518 63.292 62.100 -0.544 0.000 1.107 192 T CB -0.418 67.904 68.868 -0.910 0.000 0.898 192 T HN 0.343 nan 8.240 nan 0.000 0.517 193 T N -0.412 114.017 114.554 -0.207 0.000 2.995 193 T HA 0.032 4.382 4.350 -0.000 0.000 0.269 193 T C 1.892 176.518 174.700 -0.124 0.000 1.091 193 T CA 0.693 62.729 62.100 -0.107 0.000 1.128 193 T CB -0.888 67.937 68.868 -0.071 0.000 0.891 193 T HN 0.244 nan 8.240 nan 0.000 0.492 194 V N 0.712 120.470 119.914 -0.258 0.000 2.370 194 V HA -0.190 3.930 4.120 -0.000 0.000 0.252 194 V C 1.911 177.815 176.094 -0.317 0.000 1.068 194 V CA 1.644 63.725 62.300 -0.366 0.000 1.061 194 V CB -0.903 30.534 31.823 -0.644 0.000 0.656 194 V HN 0.619 nan 8.190 nan 0.000 0.455 195 Y N -1.071 119.276 120.300 0.078 0.000 2.461 195 Y HA 0.200 4.750 4.550 -0.000 0.000 0.277 195 Y C 2.339 178.397 175.900 0.264 0.000 1.182 195 Y CA 0.118 58.379 58.100 0.269 0.000 1.276 195 Y CB -0.433 38.326 38.460 0.498 0.000 1.087 195 Y HN 0.069 nan 8.280 nan 0.000 0.519 196 S N 0.427 116.261 115.700 0.224 0.000 2.351 196 S HA -0.211 4.259 4.470 -0.000 0.000 0.220 196 S C 1.576 176.267 174.600 0.151 0.000 1.035 196 S CA 1.969 60.269 58.200 0.167 0.000 1.031 196 S CB -0.249 63.007 63.200 0.093 0.000 0.928 196 S HN 0.477 nan 8.310 nan 0.000 0.433 197 D N 0.259 120.755 120.400 0.159 0.000 2.149 197 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 197 D C 1.556 177.911 176.300 0.091 0.000 0.990 197 D CA 0.748 54.849 54.000 0.168 0.000 0.839 197 D CB -0.380 40.568 40.800 0.248 0.000 0.948 197 D HN 0.370 nan 8.370 nan 0.000 0.460 198 F N 1.806 121.683 119.950 -0.122 0.000 2.075 198 F HA -0.164 4.363 4.527 -0.001 0.000 0.297 198 F C 1.743 177.422 175.800 -0.200 0.000 1.113 198 F CA 1.389 59.122 58.000 -0.445 0.000 1.218 198 F CB -0.326 38.593 39.000 -0.135 0.000 0.984 198 F HN -0.203 nan 8.300 nan 0.000 0.472 199 D N -0.566 119.682 120.400 -0.253 0.000 2.183 199 D HA -0.093 4.547 4.640 -0.000 0.000 0.203 199 D C 2.299 178.409 176.300 -0.316 0.000 0.969 199 D CA 1.599 55.397 54.000 -0.338 0.000 0.842 199 D CB -0.413 40.423 40.800 0.059 0.000 0.957 199 D HN 0.290 nan 8.370 nan 0.000 0.484 200 T N -0.156 114.316 114.554 -0.136 0.000 2.746 200 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 200 T C 1.770 176.379 174.700 -0.151 0.000 1.039 200 T CA 1.011 63.055 62.100 -0.093 0.000 1.142 200 T CB -0.481 68.392 68.868 0.008 0.000 0.866 200 T HN 0.236 nan 8.240 nan 0.000 0.444 201 Y N 1.567 121.722 120.300 -0.243 0.000 2.145 201 Y HA -0.105 4.444 4.550 -0.001 0.000 0.286 201 Y C 2.222 177.923 175.900 -0.331 0.000 1.145 201 Y CA 1.259 59.244 58.100 -0.193 0.000 1.148 201 Y CB -0.319 38.090 38.460 -0.084 0.000 0.981 201 Y HN 0.027 nan 8.280 nan 0.000 0.507 202 M N -0.521 118.633 119.600 -0.743 0.000 2.319 202 M HA -0.130 4.350 4.480 -0.000 0.000 0.265 202 M C 1.796 177.443 176.300 -1.089 0.000 1.068 202 M CA 1.530 56.180 55.300 -1.083 0.000 1.118 202 M CB -1.344 30.226 32.600 -1.716 0.000 1.395 202 M HN 0.230 nan 8.290 nan 0.000 0.435 203 T N 0.133 114.173 114.554 -0.857 0.000 3.007 203 T HA -0.098 4.251 4.350 -0.000 0.000 0.270 203 T C 1.521 176.082 174.700 -0.232 0.000 1.107 203 T CA 0.977 62.850 62.100 -0.379 0.000 1.118 203 T CB -0.111 68.647 68.868 -0.182 0.000 0.889 203 T HN 0.311 nan 8.240 nan 0.000 0.506 204 E N 0.281 120.283 120.200 -0.329 0.000 2.435 204 E HA 0.182 4.532 4.350 -0.000 0.000 0.195 204 E C 0.194 176.669 176.600 -0.209 0.000 1.029 204 E CA 0.028 56.280 56.400 -0.247 0.000 0.865 204 E CB -0.123 29.400 29.700 -0.296 0.000 0.833 204 E HN 0.490 nan 8.360 nan 0.000 0.510 205 L N 1.613 122.712 121.223 -0.207 0.000 2.426 205 L HA 0.116 4.456 4.340 -0.000 0.000 0.271 205 L C 0.249 177.211 176.870 0.153 0.000 1.169 205 L CA -0.092 54.746 54.840 -0.003 0.000 0.836 205 L CB 0.502 42.660 42.059 0.165 0.000 1.112 205 L HN -0.021 nan 8.230 nan 0.000 0.465 206 D N 3.173 123.752 120.400 0.299 0.000 2.326 206 D HA 0.333 4.973 4.640 -0.000 0.000 0.251 206 D C -1.650 174.829 176.300 0.297 0.000 1.023 206 D CA -1.104 53.071 54.000 0.291 0.000 0.966 206 D CB 1.621 42.567 40.800 0.244 0.000 1.156 206 D HN 0.349 nan 8.370 nan 0.000 0.494 207 P HA 0.073 nan 4.420 nan 0.000 0.274 207 P C 1.349 178.790 177.300 0.234 0.000 1.352 207 P CA -0.119 63.088 63.100 0.178 0.000 0.947 207 P CB 0.601 32.382 31.700 0.135 0.000 1.437 208 V N 1.548 121.616 119.914 0.258 0.000 2.257 208 V HA -0.352 3.768 4.120 -0.000 0.000 0.257 208 V C 2.563 178.875 176.094 0.364 0.000 1.077 208 V CA 2.278 64.778 62.300 0.333 0.000 1.063 208 V CB -0.521 31.523 31.823 0.368 0.000 0.664 208 V HN 0.076 nan 8.190 nan 0.000 0.450 209 R N 0.062 120.737 120.500 0.293 0.000 2.113 209 R HA -0.152 4.188 4.340 -0.000 0.000 0.244 209 R C 2.276 178.715 176.300 0.233 0.000 1.142 209 R CA 2.066 58.321 56.100 0.258 0.000 0.953 209 R CB -1.521 28.891 30.300 0.187 0.000 0.860 209 R HN 0.690 nan 8.270 nan 0.000 0.438 210 G N -1.433 107.491 108.800 0.207 0.000 2.426 210 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.214 210 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.214 210 G C 1.496 176.499 174.900 0.172 0.000 1.156 210 G CA 0.349 45.545 45.100 0.160 0.000 0.802 210 G HN 0.416 nan 8.290 nan 0.000 0.534 211 Y N 1.027 121.402 120.300 0.125 0.000 2.128 211 Y HA -0.163 4.387 4.550 -0.000 0.000 0.284 211 Y C 2.742 178.732 175.900 0.151 0.000 1.154 211 Y CA 1.873 60.047 58.100 0.123 0.000 1.149 211 Y CB 0.071 38.620 38.460 0.149 0.000 0.976 211 Y HN 0.070 nan 8.280 nan 0.000 0.505 212 M N 0.147 119.969 119.600 0.370 0.000 2.254 212 M HA -0.153 4.327 4.480 -0.000 0.000 0.265 212 M C 2.073 178.514 176.300 0.235 0.000 1.066 212 M CA 1.256 56.786 55.300 0.383 0.000 1.123 212 M CB -0.961 31.889 32.600 0.417 0.000 1.388 212 M HN 0.183 nan 8.290 nan 0.000 0.425 213 K N 1.129 121.626 120.400 0.162 0.000 1.987 213 K HA -0.195 4.125 4.320 -0.000 0.000 0.216 213 K C 1.782 178.389 176.600 0.011 0.000 1.051 213 K CA 1.520 57.863 56.287 0.095 0.000 0.942 213 K CB -0.799 31.752 32.500 0.085 0.000 0.722 213 K HN 0.360 nan 8.250 nan 0.000 0.444 214 N N 1.076 119.747 118.700 -0.048 0.000 2.069 214 N HA -0.180 4.559 4.740 -0.000 0.000 0.191 214 N C 1.501 176.879 175.510 -0.219 0.000 1.031 214 N CA 1.500 54.474 53.050 -0.127 0.000 0.852 214 N CB 0.079 38.471 38.487 -0.157 0.000 1.018 214 N HN 0.128 nan 8.380 nan 0.000 0.423 215 K N -0.886 119.319 120.400 -0.325 0.000 2.137 215 K HA -0.003 4.317 4.320 -0.000 0.000 0.202 215 K C 1.098 177.277 176.600 -0.702 0.000 1.052 215 K CA 0.790 56.721 56.287 -0.594 0.000 0.961 215 K CB 0.005 32.003 32.500 -0.836 0.000 0.741 215 K HN 0.275 nan 8.250 nan 0.000 0.452 216 F N -0.712 119.184 119.950 -0.090 0.000 2.831 216 F HA 0.270 4.797 4.527 -0.000 0.000 0.334 216 F C 0.793 176.505 175.800 -0.147 0.000 1.071 216 F CA 0.160 58.095 58.000 -0.109 0.000 1.172 216 F CB 1.207 40.175 39.000 -0.053 0.000 1.054 216 F HN 0.052 nan 8.300 nan 0.000 0.572 217 G N 1.050 109.877 108.800 0.046 0.000 2.570 217 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.686 217 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.686 217 G C 0.079 175.005 174.900 0.044 0.000 1.257 217 G CA -0.157 44.947 45.100 0.005 0.000 0.846 217 G HN 0.105 nan 8.290 nan 0.000 0.627 218 E N 0.077 120.296 120.200 0.032 0.000 2.047 218 E HA 0.057 4.407 4.350 -0.000 0.000 0.191 218 E C 2.591 179.237 176.600 0.076 0.000 0.987 218 E CA 2.813 59.249 56.400 0.060 0.000 0.799 218 E CB -0.908 28.818 29.700 0.043 0.000 0.752 218 E HN 1.243 nan 8.360 nan 0.000 0.449 219 G N 0.526 109.350 108.800 0.039 0.000 2.476 219 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 219 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 219 G C 1.792 176.748 174.900 0.093 0.000 1.164 219 G CA 1.029 46.158 45.100 0.049 0.000 0.768 219 G HN 0.245 nan 8.290 nan 0.000 0.560 220 R N -0.183 120.329 120.500 0.019 0.000 2.092 220 R HA 0.037 4.377 4.340 -0.000 0.000 0.231 220 R C 2.925 179.453 176.300 0.381 0.000 1.119 220 R CA 1.148 57.271 56.100 0.038 0.000 0.970 220 R CB -0.322 29.678 30.300 -0.501 0.000 0.864 220 R HN 0.376 nan 8.270 nan 0.000 0.440 221 S N 0.445 116.322 115.700 0.295 0.000 2.368 221 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 221 S C 1.864 176.680 174.600 0.360 0.000 1.029 221 S CA 0.978 59.397 58.200 0.365 0.000 0.988 221 S CB -0.060 63.303 63.200 0.272 0.000 0.838 221 S HN 0.258 nan 8.310 nan 0.000 0.462 222 E N 1.148 121.506 120.200 0.264 0.000 2.058 222 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 222 E C 2.112 178.869 176.600 0.262 0.000 0.997 222 E CA 1.400 57.932 56.400 0.220 0.000 0.801 222 E CB -0.427 29.371 29.700 0.163 0.000 0.746 222 E HN 0.508 nan 8.360 nan 0.000 0.450 223 A N 0.447 123.481 122.820 0.357 0.000 1.898 223 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 223 A C 2.089 179.983 177.584 0.517 0.000 1.181 223 A CA 1.228 53.550 52.037 0.475 0.000 0.620 223 A CB -0.892 18.467 19.000 0.598 0.000 0.819 223 A HN 0.406 nan 8.150 nan 0.000 0.442 224 F N 0.719 120.931 119.950 0.436 0.000 2.126 224 F HA -0.155 4.372 4.527 -0.001 0.000 0.299 224 F C 2.163 177.941 175.800 -0.037 0.000 1.096 224 F CA 1.963 60.044 58.000 0.136 0.000 1.255 224 F CB -0.329 38.807 39.000 0.226 0.000 0.997 224 F HN 0.031 nan 8.300 nan 0.000 0.479 225 V N 0.542 120.465 119.914 0.015 0.000 2.346 225 V HA -0.227 3.893 4.120 -0.000 0.000 0.244 225 V C 2.099 178.132 176.094 -0.102 0.000 1.037 225 V CA 2.094 64.339 62.300 -0.092 0.000 1.029 225 V CB -0.610 31.298 31.823 0.142 0.000 0.663 225 V HN 0.344 nan 8.190 nan 0.000 0.454 226 N N -0.231 118.463 118.700 -0.011 0.000 2.368 226 N HA -0.051 4.689 4.740 -0.000 0.000 0.176 226 N C 1.243 176.709 175.510 -0.074 0.000 1.021 226 N CA 1.044 54.090 53.050 -0.006 0.000 0.888 226 N CB 0.010 38.532 38.487 0.057 0.000 0.995 226 N HN 0.452 nan 8.380 nan 0.000 0.437 227 D N -1.001 119.351 120.400 -0.080 0.000 2.392 227 D HA 0.058 4.698 4.640 -0.000 0.000 0.206 227 D C 1.090 177.120 176.300 -0.449 0.000 1.046 227 D CA 0.098 54.044 54.000 -0.091 0.000 0.865 227 D CB 0.323 41.268 40.800 0.242 0.000 0.969 227 D HN 0.144 nan 8.370 nan 0.000 0.509 228 F N 0.427 119.791 119.950 -0.976 0.000 2.536 228 F HA 0.241 4.767 4.527 -0.000 0.000 0.278 228 F C 1.839 177.028 175.800 -1.018 0.000 0.945 228 F CA 0.198 57.407 58.000 -1.319 0.000 1.244 228 F CB -0.124 37.706 39.000 -1.951 0.000 1.118 228 F HN -0.265 nan 8.300 nan 0.000 0.725 229 L N -0.737 119.840 121.223 -1.077 0.000 2.044 229 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 229 L C -0.056 175.959 176.870 -1.425 0.000 1.075 229 L CA 1.167 55.168 54.840 -1.398 0.000 0.747 229 L CB -0.184 40.976 42.059 -1.499 0.000 0.903 229 L HN 0.064 nan 8.230 nan 0.000 0.435 230 F N -1.483 118.183 119.950 -0.474 0.000 2.646 230 F HA 0.157 4.684 4.527 0.000 0.000 0.336 230 F C 0.992 176.596 175.800 -0.326 0.000 1.437 230 F CA -0.611 57.167 58.000 -0.369 0.000 1.142 230 F CB 0.371 39.197 39.000 -0.289 0.000 1.530 230 F HN -0.160 nan 8.300 nan 0.000 0.591 231 S N -1.383 114.099 115.700 -0.365 0.000 2.556 231 S HA 0.042 4.512 4.470 -0.000 0.000 0.216 231 S C 0.569 175.093 174.600 -0.127 0.000 0.970 231 S CA 0.230 58.255 58.200 -0.291 0.000 0.912 231 S CB -0.336 62.602 63.200 -0.438 0.000 0.790 231 S HN 0.323 nan 8.310 nan 0.000 0.504 232 Y N 2.703 122.948 120.300 -0.092 0.000 2.645 232 Y HA 0.481 5.031 4.550 -0.000 0.000 0.307 232 Y C 0.873 176.787 175.900 0.022 0.000 1.151 232 Y CA -1.535 56.546 58.100 -0.031 0.000 1.291 232 Y CB -0.666 37.794 38.460 0.000 0.000 1.135 232 Y HN 0.232 nan 8.280 nan 0.000 0.523 233 K N 0.000 120.482 120.400 0.136 0.000 2.780 233 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 233 K CA 0.000 56.343 56.287 0.093 0.000 0.838 233 K CB 0.000 32.530 32.500 0.050 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543