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 2nts_1_A DATA FIRST_RESID 1 DATA SEQUENCE QGDIGIDNLR NFYTKKDFVD LKDVKDNDTP IANQLQFSNE SYDLISESKD DATA SEQUENCE FNKFSNFKGK KLDVFGISYN GQSNTKYIYG GVTATNEYLD KSRNIPINIW DATA SEQUENCE INGNHKTIST NKVSTNKKFV TAQEIDVKLR KYLQEEYNIY GHNGTKKGEE DATA SEQUENCE YGHKSKFYSG FNIGKVTFHL NNNDTFSYDL FYTGDDGLPK SFLKIYEDNK DATA SEQUENCE TVESEKFHLD VDISYKA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 1 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 1 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 2 G N 0.807 109.601 108.800 -0.010 0.000 2.588 2 G HA2 0.364 4.325 3.960 0.001 0.000 0.281 2 G HA3 0.364 4.325 3.960 0.001 0.000 0.281 2 G C -0.703 174.185 174.900 -0.021 0.000 1.236 2 G CA -0.335 44.755 45.100 -0.016 0.000 0.969 2 G HN 0.483 nan 8.290 nan 0.000 0.504 3 D N 0.157 120.536 120.400 -0.036 0.000 2.352 3 D HA 0.057 4.698 4.640 0.001 0.000 0.245 3 D C 1.847 178.124 176.300 -0.037 0.000 1.224 3 D CA -0.535 53.437 54.000 -0.046 0.000 0.879 3 D CB 0.563 41.315 40.800 -0.081 0.000 1.057 3 D HN 0.305 nan 8.370 nan 0.000 0.491 4 I N 1.094 121.658 120.570 -0.011 0.000 2.830 4 I HA 0.117 4.288 4.170 0.001 0.000 0.263 4 I C 1.795 177.937 176.117 0.041 0.000 1.230 4 I CA 0.247 61.558 61.300 0.018 0.000 1.480 4 I CB -0.188 37.828 38.000 0.027 0.000 1.095 4 I HN 0.315 nan 8.210 nan 0.000 0.455 5 G N 2.268 111.078 108.800 0.016 0.000 2.450 5 G HA2 -0.149 3.812 3.960 0.001 0.000 0.220 5 G HA3 -0.149 3.812 3.960 0.001 0.000 0.220 5 G C 1.604 176.504 174.900 0.001 0.000 1.130 5 G CA 0.892 46.010 45.100 0.030 0.000 0.760 5 G HN 0.457 nan 8.290 nan 0.000 0.557 6 I N 0.845 121.372 120.570 -0.072 0.000 2.113 6 I HA -0.156 4.014 4.170 0.001 0.000 0.238 6 I C 2.374 178.571 176.117 0.132 0.000 1.070 6 I CA 1.542 62.782 61.300 -0.101 0.000 1.332 6 I CB -0.241 37.595 38.000 -0.272 0.000 1.044 6 I HN 0.024 nan 8.210 nan 0.000 0.402 7 D N 0.595 121.059 120.400 0.106 0.000 2.144 7 D HA -0.138 4.502 4.640 0.001 0.000 0.200 7 D C 1.977 178.413 176.300 0.226 0.000 0.978 7 D CA 0.911 55.002 54.000 0.153 0.000 0.833 7 D CB -0.321 40.542 40.800 0.104 0.000 0.961 7 D HN 0.222 nan 8.370 nan 0.000 0.470 8 N N 0.259 119.110 118.700 0.251 0.000 2.084 8 N HA -0.124 4.617 4.740 0.001 0.000 0.190 8 N C 1.808 177.600 175.510 0.470 0.000 1.030 8 N CA 0.403 53.710 53.050 0.429 0.000 0.849 8 N CB -0.462 38.257 38.487 0.387 0.000 1.012 8 N HN 0.159 nan 8.380 nan 0.000 0.423 9 L N 1.842 123.125 121.223 0.101 0.000 1.994 9 L HA -0.109 4.232 4.340 0.001 0.000 0.208 9 L C 2.524 179.383 176.870 -0.019 0.000 1.071 9 L CA 1.611 56.330 54.840 -0.202 0.000 0.745 9 L CB -0.561 41.203 42.059 -0.492 0.000 0.892 9 L HN 0.093 nan 8.230 nan 0.000 0.431 10 R N -0.704 119.790 120.500 -0.009 0.000 2.080 10 R HA -0.199 4.142 4.340 0.001 0.000 0.236 10 R C 2.067 178.520 176.300 0.255 0.000 1.137 10 R CA 1.971 58.151 56.100 0.133 0.000 0.943 10 R CB -0.340 30.120 30.300 0.267 0.000 0.846 10 R HN 0.465 nan 8.270 nan 0.000 0.431 11 N N 0.008 118.865 118.700 0.262 0.000 2.084 11 N HA -0.150 4.591 4.740 0.001 0.000 0.190 11 N C 1.671 177.260 175.510 0.132 0.000 1.030 11 N CA 1.419 54.582 53.050 0.188 0.000 0.849 11 N CB -0.462 38.127 38.487 0.172 0.000 1.012 11 N HN 0.210 nan 8.380 nan 0.000 0.423 12 F N -0.591 119.506 119.950 0.244 0.000 2.325 12 F HA -0.049 4.479 4.527 0.001 0.000 0.299 12 F C 1.759 177.699 175.800 0.234 0.000 1.090 12 F CA 0.719 58.864 58.000 0.242 0.000 1.392 12 F CB -0.116 39.082 39.000 0.331 0.000 1.053 12 F HN 0.046 nan 8.300 nan 0.000 0.521 13 Y N -1.036 119.514 120.300 0.417 0.000 2.448 13 Y HA -0.057 4.494 4.550 0.001 0.000 0.289 13 Y C 2.396 178.520 175.900 0.373 0.000 1.114 13 Y CA 1.400 59.781 58.100 0.467 0.000 1.235 13 Y CB -0.082 38.615 38.460 0.395 0.000 1.045 13 Y HN 0.030 nan 8.280 nan 0.000 0.554 14 T N -4.207 110.568 114.554 0.367 0.000 3.016 14 T HA 0.222 4.572 4.350 0.001 0.000 0.271 14 T C 0.688 175.420 174.700 0.054 0.000 0.968 14 T CA -0.251 61.972 62.100 0.206 0.000 0.891 14 T CB 0.117 69.148 68.868 0.272 0.000 1.149 14 T HN 0.037 nan 8.240 nan 0.000 0.524 15 K N 0.610 121.022 120.400 0.021 0.000 2.706 15 K HA 0.367 4.687 4.320 0.001 0.000 0.203 15 K C -0.505 176.019 176.600 -0.126 0.000 1.102 15 K CA -0.234 56.030 56.287 -0.038 0.000 1.058 15 K CB 0.983 33.491 32.500 0.013 0.000 0.779 15 K HN 0.180 nan 8.250 nan 0.000 0.483 16 K N 1.611 121.893 120.400 -0.197 0.000 2.513 16 K HA 0.158 4.478 4.320 0.001 0.000 0.251 16 K C -1.455 174.964 176.600 -0.301 0.000 0.939 16 K CA -0.598 55.540 56.287 -0.248 0.000 0.793 16 K CB 1.438 33.730 32.500 -0.347 0.000 1.241 16 K HN -0.066 nan 8.250 nan 0.000 0.431 17 D N 4.150 124.403 120.400 -0.244 0.000 2.450 17 D HA 0.018 4.658 4.640 0.001 0.000 0.247 17 D C 0.183 176.375 176.300 -0.180 0.000 1.162 17 D CA 0.587 54.432 54.000 -0.259 0.000 0.879 17 D CB 0.266 40.967 40.800 -0.166 0.000 1.163 17 D HN 0.303 nan 8.370 nan 0.000 0.472 18 F N 0.510 120.376 119.950 -0.140 0.000 2.490 18 F HA 0.034 4.562 4.527 0.002 0.000 0.336 18 F C 1.176 176.736 175.800 -0.400 0.000 1.178 18 F CA -0.787 57.060 58.000 -0.255 0.000 1.301 18 F CB 0.575 39.383 39.000 -0.319 0.000 1.175 18 F HN -0.030 nan 8.300 nan 0.000 0.593 19 V N 1.424 121.182 119.914 -0.260 0.000 2.461 19 V HA 0.096 4.217 4.120 0.001 0.000 0.275 19 V C -0.482 175.218 176.094 -0.656 0.000 1.047 19 V CA 0.071 62.148 62.300 -0.372 0.000 0.955 19 V CB 1.224 32.873 31.823 -0.291 0.000 0.988 19 V HN 0.629 nan 8.190 nan 0.000 0.471 20 D N 4.699 124.811 120.400 -0.480 0.000 2.586 20 D HA 0.320 4.960 4.640 0.001 0.000 0.254 20 D C -0.739 175.443 176.300 -0.196 0.000 1.248 20 D CA -0.253 53.510 54.000 -0.394 0.000 0.843 20 D CB 0.362 40.984 40.800 -0.295 0.000 1.332 20 D HN 0.357 nan 8.370 nan 0.000 0.523 21 L N 1.752 122.848 121.223 -0.211 0.000 2.325 21 L HA 0.536 4.877 4.340 0.001 0.000 0.279 21 L C 0.144 176.953 176.870 -0.102 0.000 1.054 21 L CA -0.933 53.798 54.840 -0.182 0.000 0.804 21 L CB 1.441 43.322 42.059 -0.296 0.000 1.200 21 L HN 0.112 nan 8.230 nan 0.000 0.436 22 K N 1.725 122.095 120.400 -0.050 0.000 2.507 22 K HA 0.313 4.633 4.320 0.001 0.000 0.252 22 K C -0.778 175.834 176.600 0.020 0.000 0.943 22 K CA -0.425 55.867 56.287 0.010 0.000 0.808 22 K CB 1.348 33.868 32.500 0.033 0.000 1.142 22 K HN 0.461 nan 8.250 nan 0.000 0.426 23 D N 2.105 122.522 120.400 0.027 0.000 2.956 23 D HA -0.143 4.498 4.640 0.001 0.000 0.240 23 D C -1.040 175.276 176.300 0.026 0.000 1.141 23 D CA 1.320 55.337 54.000 0.029 0.000 0.820 23 D CB -0.698 40.134 40.800 0.053 0.000 0.988 23 D HN 0.484 nan 8.370 nan 0.000 0.417 24 V N -1.017 118.906 119.914 0.015 0.000 2.769 24 V HA 0.628 4.749 4.120 0.001 0.000 0.312 24 V C 0.364 176.582 176.094 0.207 0.000 1.061 24 V CA -1.084 61.272 62.300 0.094 0.000 0.931 24 V CB 2.133 33.991 31.823 0.059 0.000 1.010 24 V HN 0.244 nan 8.190 nan 0.000 0.433 25 K N 1.836 122.360 120.400 0.208 0.000 2.201 25 K HA 0.335 4.655 4.320 0.001 0.000 0.278 25 K C -0.474 176.172 176.600 0.076 0.000 1.027 25 K CA -0.414 55.956 56.287 0.137 0.000 0.909 25 K CB 1.185 33.714 32.500 0.047 0.000 1.062 25 K HN 1.051 nan 8.250 nan 0.000 0.465 26 D N 2.088 122.427 120.400 -0.101 0.000 2.362 26 D HA -0.018 4.622 4.640 0.001 0.000 0.242 26 D C 0.189 176.310 176.300 -0.298 0.000 1.132 26 D CA 0.256 53.949 54.000 -0.512 0.000 0.907 26 D CB 0.696 41.246 40.800 -0.418 0.000 1.195 26 D HN 0.533 nan 8.370 nan 0.000 0.429 27 N N 1.432 119.932 118.700 -0.333 0.000 2.434 27 N HA -0.014 4.726 4.740 0.001 0.000 0.196 27 N C -0.604 174.827 175.510 -0.131 0.000 1.183 27 N CA -0.055 52.883 53.050 -0.185 0.000 0.849 27 N CB -0.015 38.370 38.487 -0.170 0.000 0.992 27 N HN 0.516 nan 8.380 nan 0.000 0.460 28 D N 1.115 121.434 120.400 -0.135 0.000 2.890 28 D HA -0.155 4.485 4.640 0.001 0.000 0.226 28 D C -1.005 175.260 176.300 -0.059 0.000 1.207 28 D CA 0.865 54.818 54.000 -0.078 0.000 0.764 28 D CB -0.911 39.859 40.800 -0.050 0.000 0.948 28 D HN 0.045 nan 8.370 nan 0.000 0.404 29 T N 2.651 117.168 114.554 -0.063 0.000 2.907 29 T HA 0.421 4.771 4.350 0.001 0.000 0.284 29 T C -1.136 173.561 174.700 -0.006 0.000 1.004 29 T CA -1.014 61.063 62.100 -0.038 0.000 1.063 29 T CB 1.783 70.621 68.868 -0.051 0.000 0.992 29 T HN 0.117 nan 8.240 nan 0.000 0.483 30 P HA 0.069 nan 4.420 nan 0.000 0.239 30 P C -0.088 177.229 177.300 0.029 0.000 1.184 30 P CA 0.465 63.572 63.100 0.013 0.000 0.760 30 P CB -0.033 31.670 31.700 0.005 0.000 0.884 31 I N 0.080 120.676 120.570 0.043 0.000 2.352 31 I HA 0.168 4.338 4.170 0.001 0.000 0.290 31 I C 1.829 178.017 176.117 0.118 0.000 1.036 31 I CA -0.681 60.662 61.300 0.072 0.000 1.336 31 I CB 1.313 39.361 38.000 0.079 0.000 1.407 31 I HN -0.161 nan 8.210 nan 0.000 0.497 32 A N 6.014 128.906 122.820 0.120 0.000 1.883 32 A HA -0.233 4.088 4.320 0.001 0.000 0.217 32 A C 1.617 179.414 177.584 0.355 0.000 1.186 32 A CA 2.139 54.285 52.037 0.181 0.000 0.624 32 A CB -0.873 18.165 19.000 0.063 0.000 0.822 32 A HN 0.933 nan 8.150 nan 0.000 0.444 33 N N -0.928 117.995 118.700 0.371 0.000 2.322 33 N HA 0.169 4.909 4.740 0.001 0.000 0.216 33 N C -0.141 175.604 175.510 0.392 0.000 1.144 33 N CA -0.155 53.133 53.050 0.397 0.000 0.830 33 N CB 0.126 38.853 38.487 0.399 0.000 1.034 33 N HN 0.626 nan 8.380 nan 0.000 0.484 34 Q N 0.252 120.317 119.800 0.442 0.000 2.501 34 Q HA 0.529 4.870 4.340 0.001 0.000 0.288 34 Q C -1.410 174.715 176.000 0.209 0.000 1.051 34 Q CA -0.847 55.203 55.803 0.411 0.000 0.788 34 Q CB 2.572 31.443 28.738 0.221 0.000 1.469 34 Q HN 0.119 nan 8.270 nan 0.000 0.416 35 L N 0.808 122.026 121.223 -0.007 0.000 2.371 35 L HA 0.576 4.916 4.340 0.001 0.000 0.262 35 L C -1.078 175.567 176.870 -0.375 0.000 1.006 35 L CA -0.626 54.007 54.840 -0.345 0.000 0.818 35 L CB 2.620 44.325 42.059 -0.590 0.000 1.354 35 L HN 0.557 nan 8.230 nan 0.000 0.415 36 Q N 1.693 121.086 119.800 -0.680 0.000 2.289 36 Q HA 0.559 4.900 4.340 0.001 0.000 0.270 36 Q C -2.047 173.448 176.000 -0.842 0.000 1.038 36 Q CA -0.545 54.927 55.803 -0.552 0.000 0.812 36 Q CB 2.357 30.933 28.738 -0.270 0.000 1.300 36 Q HN 0.432 nan 8.270 nan 0.000 0.427 37 F N 1.212 121.147 119.950 -0.025 0.000 2.529 37 F HA 0.527 5.055 4.527 0.001 0.000 0.320 37 F C 0.181 176.002 175.800 0.036 0.000 1.118 37 F CA -0.608 57.408 58.000 0.026 0.000 0.915 37 F CB 2.198 41.253 39.000 0.091 0.000 1.161 37 F HN 0.460 nan 8.300 nan 0.000 0.445 38 S N 2.590 118.322 115.700 0.053 0.000 2.638 38 S HA 0.721 5.191 4.470 0.001 0.000 0.302 38 S C -1.122 173.245 174.600 -0.388 0.000 1.096 38 S CA -0.731 57.389 58.200 -0.134 0.000 0.953 38 S CB 2.575 65.706 63.200 -0.116 0.000 1.107 38 S HN 0.775 nan 8.310 nan 0.000 0.503 39 N N -0.842 117.532 118.700 -0.542 0.000 3.106 39 N HA 0.142 4.882 4.740 0.001 0.000 0.253 39 N C 0.402 175.705 175.510 -0.344 0.000 1.506 39 N CA -0.376 52.304 53.050 -0.616 0.000 0.876 39 N CB 1.655 39.282 38.487 -1.433 0.000 1.452 39 N HN 0.867 nan 8.380 nan 0.000 0.542 40 E N 0.236 120.286 120.200 -0.249 0.000 2.058 40 E HA -0.162 4.188 4.350 0.001 0.000 0.194 40 E C 1.037 177.568 176.600 -0.116 0.000 0.997 40 E CA 1.842 58.161 56.400 -0.135 0.000 0.801 40 E CB 0.031 29.679 29.700 -0.087 0.000 0.746 40 E HN 0.418 nan 8.360 nan 0.000 0.450 41 S N -1.256 114.369 115.700 -0.125 0.000 2.433 41 S HA 0.034 4.505 4.470 0.001 0.000 0.216 41 S C 0.451 175.041 174.600 -0.017 0.000 1.031 41 S CA 0.121 58.299 58.200 -0.036 0.000 0.931 41 S CB -0.212 63.018 63.200 0.049 0.000 0.875 41 S HN 0.392 nan 8.310 nan 0.000 0.553 42 Y N 0.971 121.255 120.300 -0.026 0.000 2.392 42 Y HA 0.737 5.288 4.550 0.001 0.000 0.323 42 Y C -0.466 175.413 175.900 -0.034 0.000 1.291 42 Y CA -1.191 56.889 58.100 -0.034 0.000 1.345 42 Y CB 0.478 38.916 38.460 -0.038 0.000 1.320 42 Y HN 0.046 nan 8.280 nan 0.000 0.518 43 D N 2.192 122.712 120.400 0.201 0.000 2.470 43 D HA 0.235 4.876 4.640 0.001 0.000 0.233 43 D C -2.300 174.047 176.300 0.079 0.000 1.372 43 D CA -0.289 53.762 54.000 0.085 0.000 0.994 43 D CB 1.624 42.408 40.800 -0.026 0.000 1.377 43 D HN 0.676 nan 8.370 nan 0.000 0.586 44 L N 4.772 126.090 121.223 0.158 0.000 2.341 44 L HA 0.632 4.972 4.340 0.001 0.000 0.278 44 L C -1.425 175.440 176.870 -0.008 0.000 1.005 44 L CA -0.431 54.427 54.840 0.030 0.000 0.818 44 L CB 1.516 43.621 42.059 0.076 0.000 1.259 44 L HN 0.326 nan 8.230 nan 0.000 0.418 45 I N 3.532 123.967 120.570 -0.224 0.000 2.433 45 I HA 0.389 4.560 4.170 0.001 0.000 0.292 45 I C -0.284 175.832 176.117 -0.001 0.000 1.001 45 I CA -0.470 60.726 61.300 -0.174 0.000 1.119 45 I CB 2.018 39.770 38.000 -0.413 0.000 1.289 45 I HN 0.647 nan 8.210 nan 0.000 0.438 46 S N 6.196 121.999 115.700 0.170 0.000 2.433 46 S HA 0.389 4.859 4.470 0.001 0.000 0.310 46 S C -0.529 174.347 174.600 0.460 0.000 1.097 46 S CA -0.632 57.752 58.200 0.308 0.000 1.103 46 S CB 0.549 63.985 63.200 0.393 0.000 0.992 46 S HN 0.533 nan 8.310 nan 0.000 0.469 47 E N 2.396 122.805 120.200 0.348 0.000 2.204 47 E HA 0.564 4.914 4.350 0.001 0.000 0.276 47 E C -0.803 175.902 176.600 0.175 0.000 0.974 47 E CA -0.658 55.923 56.400 0.302 0.000 0.815 47 E CB 1.904 31.726 29.700 0.203 0.000 1.119 47 E HN 0.458 nan 8.360 nan 0.000 0.393 48 S N 0.664 116.270 115.700 -0.157 0.000 2.579 48 S HA 0.222 4.692 4.470 0.001 0.000 0.272 48 S C -0.146 174.116 174.600 -0.563 0.000 1.141 48 S CA -0.759 57.136 58.200 -0.508 0.000 0.843 48 S CB 1.127 63.477 63.200 -1.416 0.000 1.122 48 S HN 0.643 nan 8.310 nan 0.000 0.468 49 K N 0.679 120.729 120.400 -0.583 0.000 2.354 49 K HA 0.230 4.550 4.320 0.001 0.000 0.194 49 K C -0.122 175.779 176.600 -1.165 0.000 1.038 49 K CA -0.097 55.688 56.287 -0.835 0.000 1.052 49 K CB 0.009 32.259 32.500 -0.416 0.000 0.861 49 K HN 0.388 nan 8.250 nan 0.000 0.535 50 D N 1.082 121.008 120.400 -0.789 0.000 2.470 50 D HA 0.039 4.680 4.640 0.001 0.000 0.226 50 D C 0.125 176.132 176.300 -0.488 0.000 1.196 50 D CA -0.580 53.096 54.000 -0.540 0.000 0.979 50 D CB -0.038 40.558 40.800 -0.340 0.000 1.059 50 D HN 0.053 nan 8.370 nan 0.000 0.515 51 F N 2.111 122.001 119.950 -0.099 0.000 2.171 51 F HA -0.099 4.429 4.527 0.001 0.000 0.300 51 F C 2.214 178.019 175.800 0.008 0.000 1.090 51 F CA 0.743 58.725 58.000 -0.030 0.000 1.293 51 F CB -0.638 38.351 39.000 -0.019 0.000 1.013 51 F HN 0.316 nan 8.300 nan 0.000 0.486 52 N N 0.028 118.803 118.700 0.124 0.000 2.300 52 N HA -0.112 4.629 4.740 0.001 0.000 0.179 52 N C 1.870 177.366 175.510 -0.023 0.000 1.016 52 N CA 0.639 53.721 53.050 0.054 0.000 0.876 52 N CB -0.094 38.401 38.487 0.014 0.000 0.979 52 N HN 0.139 nan 8.380 nan 0.000 0.432 53 K N -0.219 120.134 120.400 -0.078 0.000 2.009 53 K HA -0.125 4.196 4.320 0.001 0.000 0.210 53 K C 1.583 178.095 176.600 -0.147 0.000 1.049 53 K CA 1.220 57.369 56.287 -0.230 0.000 0.929 53 K CB -0.323 32.067 32.500 -0.183 0.000 0.714 53 K HN 0.226 nan 8.250 nan 0.000 0.440 54 F N 0.518 120.398 119.950 -0.117 0.000 2.365 54 F HA -0.180 4.348 4.527 0.001 0.000 0.300 54 F C 2.814 178.659 175.800 0.074 0.000 1.090 54 F CA 0.629 58.671 58.000 0.069 0.000 1.408 54 F CB 0.047 39.117 39.000 0.117 0.000 1.060 54 F HN 0.241 nan 8.300 nan 0.000 0.534 55 S N 0.461 116.276 115.700 0.193 0.000 2.371 55 S HA -0.144 4.327 4.470 0.001 0.000 0.224 55 S C 1.650 176.288 174.600 0.063 0.000 1.029 55 S CA 1.171 59.442 58.200 0.118 0.000 0.978 55 S CB -0.266 62.989 63.200 0.091 0.000 0.833 55 S HN 0.307 nan 8.310 nan 0.000 0.466 56 N N 0.326 119.018 118.700 -0.013 0.000 2.521 56 N HA 0.072 4.812 4.740 0.001 0.000 0.188 56 N C 0.174 175.737 175.510 0.089 0.000 1.146 56 N CA 0.453 53.483 53.050 -0.033 0.000 0.893 56 N CB -0.171 38.230 38.487 -0.143 0.000 0.975 56 N HN 0.415 nan 8.380 nan 0.000 0.451 57 F N 0.962 120.925 119.950 0.021 0.000 2.720 57 F HA 0.233 4.761 4.527 0.001 0.000 0.301 57 F C 0.877 176.641 175.800 -0.060 0.000 1.103 57 F CA -0.465 57.521 58.000 -0.024 0.000 1.291 57 F CB 0.098 39.057 39.000 -0.069 0.000 1.086 57 F HN -0.301 nan 8.300 nan 0.000 0.592 58 K N 0.780 121.260 120.400 0.133 0.000 2.491 58 K HA 0.162 4.483 4.320 0.001 0.000 0.279 58 K C 1.368 177.976 176.600 0.014 0.000 1.026 58 K CA 0.931 57.237 56.287 0.032 0.000 1.070 58 K CB -0.289 32.230 32.500 0.032 0.000 0.887 58 K HN 0.411 nan 8.250 nan 0.000 0.481 59 G N 2.545 111.323 108.800 -0.037 0.000 2.196 59 G HA2 -0.283 3.678 3.960 0.001 0.000 0.268 59 G HA3 -0.283 3.678 3.960 0.001 0.000 0.268 59 G C 0.203 175.098 174.900 -0.008 0.000 0.975 59 G CA 0.495 45.576 45.100 -0.032 0.000 0.648 59 G HN 0.484 nan 8.290 nan 0.000 0.538 60 K N 0.050 120.456 120.400 0.009 0.000 2.098 60 K HA 0.440 4.761 4.320 0.001 0.000 0.244 60 K C 0.408 177.011 176.600 0.006 0.000 1.014 60 K CA -0.543 55.756 56.287 0.019 0.000 0.917 60 K CB 0.584 33.117 32.500 0.055 0.000 1.072 60 K HN 0.007 nan 8.250 nan 0.000 0.477 61 K N 2.204 122.604 120.400 0.001 0.000 2.276 61 K HA 0.363 4.684 4.320 0.001 0.000 0.285 61 K C 0.176 176.749 176.600 -0.044 0.000 1.062 61 K CA -0.191 56.101 56.287 0.008 0.000 0.918 61 K CB 0.258 32.762 32.500 0.007 0.000 1.055 61 K HN 0.420 nan 8.250 nan 0.000 0.477 62 L N 1.029 122.230 121.223 -0.037 0.000 2.230 62 L HA 0.500 4.840 4.340 0.001 0.000 0.255 62 L C -0.420 176.358 176.870 -0.153 0.000 1.039 62 L CA -1.141 53.606 54.840 -0.154 0.000 0.846 62 L CB 1.551 43.464 42.059 -0.243 0.000 1.419 62 L HN 0.338 nan 8.230 nan 0.000 0.435 63 D N 0.359 120.660 120.400 -0.165 0.000 2.498 63 D HA 0.621 5.262 4.640 0.001 0.000 0.247 63 D C -1.155 175.049 176.300 -0.160 0.000 1.070 63 D CA -0.123 53.815 54.000 -0.105 0.000 0.842 63 D CB 2.687 43.515 40.800 0.047 0.000 1.361 63 D HN 0.078 nan 8.370 nan 0.000 0.484 64 V N 2.304 122.101 119.914 -0.195 0.000 2.577 64 V HA 0.551 4.671 4.120 0.001 0.000 0.303 64 V C -0.950 175.104 176.094 -0.067 0.000 1.042 64 V CA -0.908 61.283 62.300 -0.182 0.000 0.872 64 V CB 1.819 33.397 31.823 -0.408 0.000 0.998 64 V HN 0.456 nan 8.190 nan 0.000 0.423 65 F N 2.739 122.626 119.950 -0.105 0.000 2.574 65 F HA 0.893 5.421 4.527 0.001 0.000 0.313 65 F C 0.322 176.046 175.800 -0.127 0.000 1.130 65 F CA 0.583 58.523 58.000 -0.100 0.000 0.936 65 F CB 2.168 41.118 39.000 -0.082 0.000 1.219 65 F HN 0.850 nan 8.300 nan 0.000 0.445 66 G N 4.625 113.346 108.800 -0.131 0.000 2.344 66 G HA2 0.258 4.219 3.960 0.001 0.000 0.282 66 G HA3 0.258 4.219 3.960 0.001 0.000 0.282 66 G C -2.069 172.781 174.900 -0.082 0.000 1.281 66 G CA -0.944 44.114 45.100 -0.069 0.000 0.877 66 G HN 0.619 nan 8.290 nan 0.000 0.494 67 I N 1.866 122.454 120.570 0.030 0.000 2.354 67 I HA 0.501 4.672 4.170 0.001 0.000 0.292 67 I C 0.522 176.785 176.117 0.243 0.000 0.989 67 I CA -0.668 60.741 61.300 0.182 0.000 1.188 67 I CB 1.835 39.956 38.000 0.201 0.000 1.342 67 I HN 0.623 nan 8.210 nan 0.000 0.457 68 S N 6.246 122.082 115.700 0.226 0.000 2.578 68 S HA 0.750 5.221 4.470 0.001 0.000 0.301 68 S C -0.846 173.975 174.600 0.368 0.000 1.091 68 S CA -0.552 57.766 58.200 0.197 0.000 1.032 68 S CB 1.664 64.881 63.200 0.027 0.000 1.064 68 S HN 0.573 nan 8.310 nan 0.000 0.508 69 Y N -0.343 120.082 120.300 0.209 0.000 2.609 69 Y HA 0.597 5.147 4.550 0.001 0.000 0.342 69 Y C -0.567 175.448 175.900 0.191 0.000 1.058 69 Y CA -1.269 56.991 58.100 0.266 0.000 1.055 69 Y CB 0.945 39.436 38.460 0.051 0.000 1.292 69 Y HN 0.755 nan 8.280 nan 0.000 0.476 70 N N 0.014 118.810 118.700 0.160 0.000 2.509 70 N HA 0.603 5.343 4.740 0.001 0.000 0.287 70 N C -0.377 175.183 175.510 0.085 0.000 1.121 70 N CA -0.086 53.008 53.050 0.073 0.000 0.977 70 N CB 1.370 39.928 38.487 0.119 0.000 1.167 70 N HN 1.031 nan 8.380 nan 0.000 0.476 71 G N 0.478 109.353 108.800 0.125 0.000 3.247 71 G HA2 0.177 4.138 3.960 0.001 0.000 0.199 71 G HA3 0.177 4.138 3.960 0.001 0.000 0.199 71 G C -1.264 173.718 174.900 0.136 0.000 1.172 71 G CA -0.500 44.653 45.100 0.088 0.000 0.844 71 G HN 0.689 nan 8.290 nan 0.000 0.619 72 Q N 0.009 119.891 119.800 0.137 0.000 2.300 72 Q HA 0.499 4.840 4.340 0.001 0.000 0.280 72 Q C 0.304 176.370 176.000 0.111 0.000 1.033 72 Q CA 0.645 56.513 55.803 0.108 0.000 0.903 72 Q CB 0.942 29.732 28.738 0.086 0.000 1.195 72 Q HN 0.543 nan 8.270 nan 0.000 0.386 73 S N 1.935 117.675 115.700 0.066 0.000 4.086 73 S HA -0.270 4.200 4.470 0.001 0.000 0.627 73 S C 0.035 174.662 174.600 0.044 0.000 1.963 73 S CA 0.614 58.841 58.200 0.044 0.000 4.120 73 S CB -1.194 62.027 63.200 0.035 0.000 0.214 73 S HN 0.978 nan 8.310 nan 0.000 0.593 74 N N 1.100 119.818 118.700 0.031 0.000 2.595 74 N HA 0.280 5.021 4.740 0.001 0.000 0.291 74 N C -1.447 174.066 175.510 0.006 0.000 1.706 74 N CA 0.150 53.217 53.050 0.028 0.000 0.867 74 N CB 0.526 39.026 38.487 0.022 0.000 1.414 74 N HN 0.465 nan 8.380 nan 0.000 0.492 75 T N 1.059 115.610 114.554 -0.005 0.000 2.806 75 T HA 0.274 4.625 4.350 0.001 0.000 0.290 75 T C -0.080 174.522 174.700 -0.163 0.000 0.966 75 T CA -0.252 61.785 62.100 -0.106 0.000 1.060 75 T CB 1.288 70.059 68.868 -0.163 0.000 0.927 75 T HN 0.004 nan 8.240 nan 0.000 0.485 76 K N 2.554 122.822 120.400 -0.220 0.000 2.118 76 K HA 0.436 4.757 4.320 0.001 0.000 0.267 76 K C -0.943 175.383 176.600 -0.457 0.000 0.991 76 K CA -0.386 55.770 56.287 -0.218 0.000 0.916 76 K CB 0.937 33.363 32.500 -0.123 0.000 1.041 76 K HN 0.583 nan 8.250 nan 0.000 0.455 77 Y N 0.473 120.522 120.300 -0.418 0.000 2.499 77 Y HA 0.565 5.116 4.550 0.001 0.000 0.347 77 Y C -0.057 175.621 175.900 -0.369 0.000 0.987 77 Y CA -0.916 56.900 58.100 -0.473 0.000 1.044 77 Y CB 2.188 40.182 38.460 -0.776 0.000 1.245 77 Y HN 0.446 nan 8.280 nan 0.000 0.461 78 I N 1.880 122.439 120.570 -0.018 0.000 2.722 78 I HA 0.420 4.590 4.170 0.001 0.000 0.295 78 I C -1.843 174.343 176.117 0.116 0.000 1.161 78 I CA -0.919 60.437 61.300 0.093 0.000 1.032 78 I CB 1.651 39.706 38.000 0.091 0.000 1.244 78 I HN 0.531 nan 8.210 nan 0.000 0.421 79 Y N 6.157 126.639 120.300 0.302 0.000 2.350 79 Y HA 0.565 5.115 4.550 0.001 0.000 0.340 79 Y C 1.139 177.181 175.900 0.236 0.000 1.006 79 Y CA 1.059 59.314 58.100 0.258 0.000 1.166 79 Y CB 1.112 39.714 38.460 0.237 0.000 1.168 79 Y HN 0.896 nan 8.280 nan 0.000 0.502 80 G N 2.423 111.450 108.800 0.379 0.000 2.611 80 G HA2 -0.070 3.891 3.960 0.001 0.000 0.301 80 G HA3 -0.070 3.891 3.960 0.001 0.000 0.301 80 G C 1.043 176.130 174.900 0.312 0.000 1.233 80 G CA 0.334 45.642 45.100 0.348 0.000 0.993 80 G HN 1.839 nan 8.290 nan 0.000 0.553 81 G N -2.843 106.087 108.800 0.217 0.000 2.162 81 G HA2 0.083 4.043 3.960 0.001 0.000 0.260 81 G HA3 0.083 4.043 3.960 0.001 0.000 0.260 81 G C 0.384 175.367 174.900 0.139 0.000 0.976 81 G CA 1.161 46.348 45.100 0.146 0.000 0.655 81 G HN 1.885 nan 8.290 nan 0.000 0.533 82 V N 1.322 121.363 119.914 0.211 0.000 2.483 82 V HA 0.853 4.973 4.120 0.001 0.000 0.295 82 V C 0.564 176.736 176.094 0.130 0.000 1.035 82 V CA 0.250 62.621 62.300 0.118 0.000 0.896 82 V CB 1.641 33.537 31.823 0.122 0.000 0.986 82 V HN 0.859 nan 8.190 nan 0.000 0.447 83 T N 1.099 115.626 114.554 -0.045 0.000 2.864 83 T HA 0.827 5.177 4.350 0.001 0.000 0.299 83 T C -0.299 174.266 174.700 -0.225 0.000 1.166 83 T CA -0.518 61.583 62.100 0.002 0.000 1.007 83 T CB 1.870 70.810 68.868 0.120 0.000 1.219 83 T HN 1.005 nan 8.240 nan 0.000 0.506 84 A N 1.523 124.276 122.820 -0.112 0.000 2.388 84 A HA 0.608 4.929 4.320 0.001 0.000 0.257 84 A C 0.762 178.290 177.584 -0.092 0.000 1.095 84 A CA -0.438 51.511 52.037 -0.146 0.000 0.791 84 A CB -0.394 18.627 19.000 0.035 0.000 1.029 84 A HN 0.904 nan 8.150 nan 0.000 0.489 85 T N 0.922 115.411 114.554 -0.108 0.000 2.754 85 T HA 0.226 4.576 4.350 0.001 0.000 0.286 85 T C 0.875 175.395 174.700 -0.300 0.000 0.997 85 T CA 0.410 62.444 62.100 -0.111 0.000 0.982 85 T CB 0.142 68.993 68.868 -0.029 0.000 1.027 85 T HN 0.857 nan 8.240 nan 0.000 0.529 86 N N 0.537 118.865 118.700 -0.620 0.000 2.727 86 N HA -0.173 4.568 4.740 0.001 0.000 0.249 86 N C -0.803 174.307 175.510 -0.666 0.000 1.048 86 N CA 0.419 53.021 53.050 -0.747 0.000 0.714 86 N CB -0.533 37.806 38.487 -0.245 0.000 0.959 86 N HN 0.570 nan 8.380 nan 0.000 0.544 87 E N 0.854 120.526 120.200 -0.881 0.000 3.374 87 E HA 0.142 4.493 4.350 0.001 0.000 0.223 87 E C -1.131 175.360 176.600 -0.183 0.000 1.210 87 E CA -0.204 56.008 56.400 -0.313 0.000 0.987 87 E CB 0.485 30.146 29.700 -0.064 0.000 1.322 87 E HN 0.334 nan 8.360 nan 0.000 0.404 88 Y N 0.316 120.655 120.300 0.066 0.000 2.509 88 Y HA 0.463 5.014 4.550 0.001 0.000 0.341 88 Y C 0.533 176.455 175.900 0.036 0.000 1.038 88 Y CA -1.388 56.741 58.100 0.047 0.000 1.089 88 Y CB 1.598 40.080 38.460 0.037 0.000 1.241 88 Y HN 0.074 nan 8.280 nan 0.000 0.468 89 L N 1.640 122.986 121.223 0.205 0.000 2.439 89 L HA 0.132 4.472 4.340 0.001 0.000 0.261 89 L C 0.724 177.651 176.870 0.096 0.000 1.153 89 L CA -0.410 54.493 54.840 0.106 0.000 0.808 89 L CB 0.530 42.627 42.059 0.063 0.000 1.126 89 L HN 0.747 nan 8.230 nan 0.000 0.460 90 D N 0.469 120.906 120.400 0.063 0.000 2.149 90 D HA -0.088 4.553 4.640 0.001 0.000 0.198 90 D C 0.317 176.637 176.300 0.034 0.000 0.990 90 D CA 1.789 55.819 54.000 0.050 0.000 0.839 90 D CB 0.186 41.007 40.800 0.035 0.000 0.948 90 D HN 0.290 nan 8.370 nan 0.000 0.460 91 K N -0.882 119.531 120.400 0.022 0.000 2.512 91 K HA 0.290 4.610 4.320 0.001 0.000 0.263 91 K C -0.855 175.743 176.600 -0.003 0.000 0.966 91 K CA -0.554 55.736 56.287 0.004 0.000 0.851 91 K CB 2.737 35.236 32.500 -0.002 0.000 1.395 91 K HN -0.219 nan 8.250 nan 0.000 0.440 92 S N 0.928 116.618 115.700 -0.017 0.000 2.560 92 S HA 0.132 4.603 4.470 0.001 0.000 0.284 92 S C -0.402 174.182 174.600 -0.025 0.000 1.327 92 S CA -0.190 57.995 58.200 -0.024 0.000 1.055 92 S CB 0.320 63.499 63.200 -0.036 0.000 0.868 92 S HN 0.450 nan 8.310 nan 0.000 0.506 93 R N 3.516 124.002 120.500 -0.023 0.000 2.295 93 R HA 0.266 4.606 4.340 0.001 0.000 0.324 93 R C -1.011 175.254 176.300 -0.058 0.000 0.968 93 R CA -0.677 55.402 56.100 -0.035 0.000 0.837 93 R CB 0.354 30.643 30.300 -0.019 0.000 1.133 93 R HN 0.638 nan 8.270 nan 0.000 0.450 94 N N 4.741 123.393 118.700 -0.080 0.000 2.470 94 N HA 0.109 4.849 4.740 0.001 0.000 0.268 94 N C -0.007 175.413 175.510 -0.149 0.000 1.136 94 N CA -0.077 52.906 53.050 -0.111 0.000 0.961 94 N CB 0.745 39.164 38.487 -0.114 0.000 1.067 94 N HN 0.433 nan 8.380 nan 0.000 0.468 95 I N 3.277 123.738 120.570 -0.181 0.000 2.496 95 I HA 0.179 4.350 4.170 0.001 0.000 0.285 95 I C -1.924 174.030 176.117 -0.272 0.000 1.080 95 I CA -2.301 58.829 61.300 -0.283 0.000 1.404 95 I CB -0.082 37.730 38.000 -0.313 0.000 1.403 95 I HN 0.151 nan 8.210 nan 0.000 0.539 96 P HA 0.292 nan 4.420 nan 0.000 0.271 96 P C -0.448 176.738 177.300 -0.190 0.000 1.226 96 P CA 0.075 63.045 63.100 -0.218 0.000 0.765 96 P CB 0.469 32.040 31.700 -0.214 0.000 0.835 97 I N 3.331 123.798 120.570 -0.171 0.000 2.355 97 I HA 0.235 4.406 4.170 0.001 0.000 0.288 97 I C 0.520 176.557 176.117 -0.133 0.000 0.999 97 I CA -0.240 60.977 61.300 -0.138 0.000 1.163 97 I CB 1.020 38.932 38.000 -0.148 0.000 1.316 97 I HN 0.251 nan 8.210 nan 0.000 0.454 98 N N 8.043 126.710 118.700 -0.054 0.000 2.527 98 N HA 0.456 5.196 4.740 0.001 0.000 0.236 98 N C -1.220 174.242 175.510 -0.080 0.000 0.999 98 N CA -0.290 52.716 53.050 -0.073 0.000 0.935 98 N CB 1.117 39.693 38.487 0.148 0.000 1.132 98 N HN 0.526 nan 8.380 nan 0.000 0.511 99 I N 2.494 122.853 120.570 -0.352 0.000 2.569 99 I HA 0.459 4.629 4.170 0.001 0.000 0.296 99 I C -1.118 174.812 176.117 -0.312 0.000 1.028 99 I CA -0.898 60.291 61.300 -0.186 0.000 1.082 99 I CB 1.767 39.660 38.000 -0.178 0.000 1.264 99 I HN 0.476 nan 8.210 nan 0.000 0.429 100 W N 8.242 129.490 121.300 -0.087 0.000 2.411 100 W HA 0.470 5.130 4.660 0.001 0.000 0.317 100 W C -1.105 175.354 176.519 -0.100 0.000 1.030 100 W CA -0.591 56.729 57.345 -0.041 0.000 1.239 100 W CB 1.744 31.220 29.460 0.028 0.000 1.304 100 W HN 0.240 nan 8.180 nan 0.000 0.437 101 I N 3.572 124.177 120.570 0.059 0.000 2.359 101 I HA 0.115 4.286 4.170 0.001 0.000 0.284 101 I C 0.388 176.604 176.117 0.166 0.000 1.018 101 I CA -0.320 60.978 61.300 -0.003 0.000 1.173 101 I CB 0.549 38.428 38.000 -0.202 0.000 1.326 101 I HN 0.509 nan 8.210 nan 0.000 0.462 102 N N 4.874 123.709 118.700 0.225 0.000 2.735 102 N HA -0.231 4.509 4.740 0.001 0.000 0.248 102 N C 1.020 176.636 175.510 0.176 0.000 1.083 102 N CA 0.508 53.677 53.050 0.198 0.000 0.703 102 N CB -0.614 37.991 38.487 0.196 0.000 1.005 102 N HN 1.158 nan 8.380 nan 0.000 0.550 103 G N -1.102 107.827 108.800 0.214 0.000 2.225 103 G HA2 -0.337 3.624 3.960 0.001 0.000 0.254 103 G HA3 -0.337 3.624 3.960 0.001 0.000 0.254 103 G C -0.123 174.974 174.900 0.329 0.000 0.988 103 G CA 0.420 45.675 45.100 0.258 0.000 0.625 103 G HN 0.565 nan 8.290 nan 0.000 0.527 104 N N 0.363 119.195 118.700 0.220 0.000 2.434 104 N HA 0.520 5.260 4.740 0.001 0.000 0.272 104 N C -0.297 175.206 175.510 -0.011 0.000 1.040 104 N CA -0.494 52.633 53.050 0.127 0.000 0.956 104 N CB 0.842 39.384 38.487 0.092 0.000 1.108 104 N HN 0.521 nan 8.380 nan 0.000 0.481 105 H N 1.816 120.732 119.070 -0.257 0.000 2.482 105 H HA 0.451 5.008 4.556 0.001 0.000 0.344 105 H C -0.576 174.531 175.328 -0.368 0.000 1.151 105 H CA -0.265 55.415 56.048 -0.613 0.000 1.300 105 H CB 0.714 29.940 29.762 -0.892 0.000 1.494 105 H HN 0.634 nan 8.280 nan 0.000 0.542 106 K N 0.991 120.658 120.400 -1.220 0.000 2.625 106 K HA 0.359 4.680 4.320 0.001 0.000 0.284 106 K C -1.681 174.421 176.600 -0.831 0.000 0.984 106 K CA -0.843 55.009 56.287 -0.726 0.000 0.865 106 K CB 1.136 33.451 32.500 -0.308 0.000 1.468 106 K HN 0.618 nan 8.250 nan 0.000 0.407 107 T N -0.143 114.151 114.554 -0.433 0.000 2.895 107 T HA 0.734 5.084 4.350 0.001 0.000 0.283 107 T C -0.006 174.582 174.700 -0.186 0.000 1.014 107 T CA -0.803 61.118 62.100 -0.299 0.000 1.037 107 T CB 0.639 69.397 68.868 -0.183 0.000 1.006 107 T HN 0.524 nan 8.240 nan 0.000 0.468 108 I N 1.143 121.618 120.570 -0.159 0.000 2.730 108 I HA 0.599 4.770 4.170 0.001 0.000 0.298 108 I C -0.401 175.625 176.117 -0.152 0.000 1.089 108 I CA -0.899 60.332 61.300 -0.115 0.000 1.041 108 I CB 2.512 40.475 38.000 -0.062 0.000 1.235 108 I HN 0.700 nan 8.210 nan 0.000 0.423 109 S N 2.782 118.394 115.700 -0.147 0.000 2.736 109 S HA 0.618 5.089 4.470 0.001 0.000 0.285 109 S C -0.977 173.523 174.600 -0.166 0.000 1.163 109 S CA -0.334 57.769 58.200 -0.162 0.000 1.025 109 S CB 1.345 64.469 63.200 -0.127 0.000 1.030 109 S HN 0.736 nan 8.310 nan 0.000 0.486 110 T N 2.377 116.797 114.554 -0.223 0.000 2.916 110 T HA 0.389 4.739 4.350 0.001 0.000 0.305 110 T C 0.720 175.316 174.700 -0.174 0.000 1.119 110 T CA -0.645 61.329 62.100 -0.210 0.000 1.008 110 T CB 0.916 69.568 68.868 -0.360 0.000 1.129 110 T HN 0.748 nan 8.240 nan 0.000 0.480 111 N N 2.293 120.931 118.700 -0.104 0.000 2.521 111 N HA 0.024 4.764 4.740 0.001 0.000 0.188 111 N C 1.052 176.528 175.510 -0.056 0.000 1.146 111 N CA -0.202 52.805 53.050 -0.071 0.000 0.893 111 N CB 0.188 38.651 38.487 -0.040 0.000 0.975 111 N HN 0.446 nan 8.380 nan 0.000 0.451 112 K N 0.554 120.906 120.400 -0.080 0.000 2.459 112 K HA 0.104 4.425 4.320 0.001 0.000 0.193 112 K C -0.131 176.444 176.600 -0.042 0.000 1.030 112 K CA 0.332 56.610 56.287 -0.014 0.000 1.026 112 K CB 0.824 33.365 32.500 0.068 0.000 0.809 112 K HN 0.094 nan 8.250 nan 0.000 0.504 113 V N 2.005 121.836 119.914 -0.138 0.000 2.467 113 V HA 0.101 4.221 4.120 0.001 0.000 0.260 113 V C -0.676 175.351 176.094 -0.112 0.000 0.963 113 V CA -0.586 61.642 62.300 -0.121 0.000 0.856 113 V CB 0.718 32.420 31.823 -0.203 0.000 1.087 113 V HN 0.200 nan 8.190 nan 0.000 0.467 114 S N 0.917 116.570 115.700 -0.079 0.000 2.685 114 S HA 0.910 5.380 4.470 0.001 0.000 0.282 114 S C -0.649 173.915 174.600 -0.060 0.000 1.159 114 S CA -0.781 57.379 58.200 -0.067 0.000 0.833 114 S CB 2.839 65.999 63.200 -0.065 0.000 1.151 114 S HN 0.422 nan 8.310 nan 0.000 0.485 115 T N 0.494 115.026 114.554 -0.037 0.000 2.942 115 T HA 0.483 4.834 4.350 0.001 0.000 0.327 115 T C -1.184 173.506 174.700 -0.017 0.000 1.360 115 T CA -0.510 61.569 62.100 -0.035 0.000 1.055 115 T CB 1.229 70.097 68.868 0.001 0.000 1.261 115 T HN 0.865 nan 8.240 nan 0.000 0.485 116 N N 2.123 120.804 118.700 -0.032 0.000 2.235 116 N HA 0.172 4.913 4.740 0.001 0.000 0.231 116 N C -0.408 175.147 175.510 0.076 0.000 1.177 116 N CA -0.465 52.573 53.050 -0.020 0.000 0.874 116 N CB 0.347 38.766 38.487 -0.112 0.000 1.097 116 N HN 0.453 nan 8.380 nan 0.000 0.518 117 K N 0.907 121.374 120.400 0.111 0.000 2.156 117 K HA 0.284 4.604 4.320 0.001 0.000 0.271 117 K C 0.652 177.337 176.600 0.142 0.000 0.995 117 K CA -0.519 55.907 56.287 0.231 0.000 0.890 117 K CB 2.087 34.704 32.500 0.195 0.000 1.073 117 K HN -0.050 nan 8.250 nan 0.000 0.454 118 K N 1.170 121.662 120.400 0.154 0.000 2.097 118 K HA -0.031 4.289 4.320 0.001 0.000 0.205 118 K C -0.148 176.272 176.600 -0.301 0.000 1.050 118 K CA 1.222 57.497 56.287 -0.020 0.000 0.938 118 K CB 0.090 32.647 32.500 0.095 0.000 0.718 118 K HN 0.355 nan 8.250 nan 0.000 0.442 119 F N 0.074 120.080 119.950 0.092 0.000 2.553 119 F HA 0.260 4.788 4.527 0.001 0.000 0.335 119 F C -0.376 175.467 175.800 0.072 0.000 1.148 119 F CA -0.876 57.167 58.000 0.071 0.000 0.963 119 F CB 1.639 40.680 39.000 0.070 0.000 1.217 119 F HN -0.349 nan 8.300 nan 0.000 0.441 120 V N 2.845 122.846 119.914 0.145 0.000 2.850 120 V HA 0.636 4.756 4.120 0.001 0.000 0.315 120 V C -0.116 176.028 176.094 0.083 0.000 1.064 120 V CA -0.445 61.916 62.300 0.102 0.000 0.979 120 V CB 2.319 34.177 31.823 0.059 0.000 1.039 120 V HN 0.798 nan 8.190 nan 0.000 0.452 121 T N 2.801 117.394 114.554 0.065 0.000 2.910 121 T HA 0.505 4.856 4.350 0.001 0.000 0.293 121 T C 1.113 175.833 174.700 0.033 0.000 1.015 121 T CA 0.093 62.224 62.100 0.052 0.000 1.094 121 T CB 1.452 70.353 68.868 0.055 0.000 0.968 121 T HN 1.094 nan 8.240 nan 0.000 0.521 122 A N 1.166 123.992 122.820 0.010 0.000 1.972 122 A HA -0.109 4.212 4.320 0.001 0.000 0.219 122 A C 2.399 180.082 177.584 0.165 0.000 1.169 122 A CA 1.767 53.797 52.037 -0.011 0.000 0.635 122 A CB -1.023 17.883 19.000 -0.157 0.000 0.810 122 A HN 1.021 nan 8.150 nan 0.000 0.446 123 Q N -0.005 119.766 119.800 -0.048 0.000 2.030 123 Q HA -0.284 4.057 4.340 0.001 0.000 0.204 123 Q C 2.057 177.908 176.000 -0.248 0.000 0.986 123 Q CA 2.212 57.705 55.803 -0.516 0.000 0.843 123 Q CB -0.333 27.927 28.738 -0.798 0.000 0.904 123 Q HN 0.766 nan 8.270 nan 0.000 0.420 124 E N -0.348 119.762 120.200 -0.149 0.000 2.097 124 E HA -0.219 4.131 4.350 0.001 0.000 0.196 124 E C 1.920 178.380 176.600 -0.234 0.000 1.000 124 E CA 1.493 57.715 56.400 -0.297 0.000 0.804 124 E CB -0.050 29.357 29.700 -0.488 0.000 0.740 124 E HN 0.469 nan 8.360 nan 0.000 0.454 125 I N 1.601 122.179 120.570 0.012 0.000 2.233 125 I HA -0.195 3.975 4.170 0.001 0.000 0.243 125 I C 2.307 178.556 176.117 0.221 0.000 1.093 125 I CA 1.389 62.780 61.300 0.151 0.000 1.380 125 I CB -1.382 36.852 38.000 0.390 0.000 1.067 125 I HN 0.235 nan 8.210 nan 0.000 0.413 126 D N 0.863 121.507 120.400 0.407 0.000 2.144 126 D HA -0.144 4.496 4.640 0.001 0.000 0.199 126 D C 2.271 178.779 176.300 0.348 0.000 0.984 126 D CA 0.977 55.253 54.000 0.459 0.000 0.834 126 D CB 0.125 41.358 40.800 0.723 0.000 0.955 126 D HN 0.051 nan 8.370 nan 0.000 0.465 127 V N 0.081 120.129 119.914 0.223 0.000 2.358 127 V HA -0.174 3.947 4.120 0.001 0.000 0.246 127 V C 2.379 178.592 176.094 0.197 0.000 1.047 127 V CA 1.722 64.124 62.300 0.170 0.000 1.035 127 V CB -0.256 31.376 31.823 -0.319 0.000 0.658 127 V HN 0.199 nan 8.190 nan 0.000 0.452 128 K N -0.546 119.912 120.400 0.097 0.000 2.057 128 K HA -0.117 4.204 4.320 0.001 0.000 0.206 128 K C 2.137 178.896 176.600 0.265 0.000 1.050 128 K CA 1.243 57.675 56.287 0.241 0.000 0.935 128 K CB -0.278 32.276 32.500 0.089 0.000 0.715 128 K HN 0.312 nan 8.250 nan 0.000 0.439 129 L N 1.491 122.829 121.223 0.192 0.000 1.971 129 L HA -0.271 4.070 4.340 0.001 0.000 0.215 129 L C 2.313 179.310 176.870 0.212 0.000 1.072 129 L CA 1.801 56.745 54.840 0.174 0.000 0.758 129 L CB -0.315 41.810 42.059 0.110 0.000 0.889 129 L HN 0.262 nan 8.230 nan 0.000 0.433 130 R N -0.260 120.360 120.500 0.202 0.000 2.105 130 R HA -0.236 4.105 4.340 0.001 0.000 0.239 130 R C 2.265 178.669 176.300 0.174 0.000 1.135 130 R CA 1.581 57.746 56.100 0.109 0.000 0.967 130 R CB -0.354 30.012 30.300 0.109 0.000 0.861 130 R HN 0.414 nan 8.270 nan 0.000 0.442 131 K N 0.328 120.939 120.400 0.353 0.000 2.057 131 K HA -0.216 4.104 4.320 0.001 0.000 0.207 131 K C 2.073 178.794 176.600 0.201 0.000 1.049 131 K CA 1.385 57.868 56.287 0.326 0.000 0.931 131 K CB -0.213 32.557 32.500 0.451 0.000 0.714 131 K HN 0.113 nan 8.250 nan 0.000 0.440 132 Y N 1.501 121.865 120.300 0.107 0.000 2.145 132 Y HA -0.173 4.378 4.550 0.001 0.000 0.286 132 Y C 1.716 177.615 175.900 -0.002 0.000 1.145 132 Y CA 1.536 59.662 58.100 0.043 0.000 1.148 132 Y CB -0.254 38.230 38.460 0.040 0.000 0.981 132 Y HN -0.003 nan 8.280 nan 0.000 0.507 133 L N 0.207 121.415 121.223 -0.025 0.000 2.127 133 L HA -0.237 4.103 4.340 0.001 0.000 0.211 133 L C 2.485 179.231 176.870 -0.208 0.000 1.089 133 L CA 1.782 56.556 54.840 -0.110 0.000 0.757 133 L CB -0.605 41.377 42.059 -0.127 0.000 0.899 133 L HN 0.315 nan 8.230 nan 0.000 0.434 134 Q N 0.619 120.299 119.800 -0.201 0.000 2.123 134 Q HA -0.188 4.152 4.340 0.001 0.000 0.199 134 Q C 1.917 177.844 176.000 -0.122 0.000 0.966 134 Q CA 1.533 57.239 55.803 -0.161 0.000 0.845 134 Q CB 0.027 28.743 28.738 -0.037 0.000 0.907 134 Q HN 0.433 nan 8.270 nan 0.000 0.439 135 E N -0.401 119.704 120.200 -0.158 0.000 2.106 135 E HA -0.153 4.198 4.350 0.001 0.000 0.192 135 E C 1.777 178.200 176.600 -0.295 0.000 0.984 135 E CA 1.169 57.465 56.400 -0.173 0.000 0.806 135 E CB 0.151 29.762 29.700 -0.149 0.000 0.750 135 E HN 0.370 nan 8.360 nan 0.000 0.458 136 E N -0.495 119.387 120.200 -0.530 0.000 2.166 136 E HA -0.044 4.307 4.350 0.001 0.000 0.192 136 E C 1.167 177.282 176.600 -0.808 0.000 0.967 136 E CA 0.908 56.840 56.400 -0.780 0.000 0.840 136 E CB 0.140 29.084 29.700 -1.259 0.000 0.795 136 E HN 0.424 nan 8.360 nan 0.000 0.470 137 Y N -0.089 120.081 120.300 -0.216 0.000 2.481 137 Y HA 0.200 4.751 4.550 0.001 0.000 0.247 137 Y C 0.502 176.375 175.900 -0.044 0.000 1.151 137 Y CA -0.257 57.748 58.100 -0.159 0.000 1.238 137 Y CB 0.314 38.486 38.460 -0.481 0.000 1.179 137 Y HN -0.058 nan 8.280 nan 0.000 0.524 138 N N 1.562 120.276 118.700 0.024 0.000 2.721 138 N HA -0.242 4.498 4.740 0.001 0.000 0.249 138 N C 0.707 176.283 175.510 0.109 0.000 1.072 138 N CA 0.842 53.938 53.050 0.076 0.000 0.710 138 N CB -1.331 37.231 38.487 0.125 0.000 0.993 138 N HN 0.682 nan 8.380 nan 0.000 0.547 139 I N -4.001 116.535 120.570 -0.056 0.000 2.423 139 I HA -0.228 3.943 4.170 0.001 0.000 0.254 139 I C 0.840 176.954 176.117 -0.005 0.000 1.151 139 I CA 1.360 62.617 61.300 -0.072 0.000 1.421 139 I CB -0.446 37.255 38.000 -0.500 0.000 1.079 139 I HN 0.073 nan 8.210 nan 0.000 0.431 140 Y N 2.192 122.501 120.300 0.015 0.000 2.467 140 Y HA 0.540 5.091 4.550 0.001 0.000 0.250 140 Y C 1.448 177.519 175.900 0.285 0.000 1.155 140 Y CA -0.517 57.563 58.100 -0.033 0.000 1.249 140 Y CB -0.391 38.035 38.460 -0.056 0.000 1.146 140 Y HN 0.368 nan 8.280 nan 0.000 0.524 141 G N 0.140 109.179 108.800 0.397 0.000 2.846 141 G HA2 -0.257 3.704 3.960 0.001 0.000 0.660 141 G HA3 -0.257 3.704 3.960 0.001 0.000 0.660 141 G C -0.289 174.854 174.900 0.406 0.000 1.464 141 G CA -0.265 45.071 45.100 0.394 0.000 0.891 141 G HN 0.580 nan 8.290 nan 0.000 0.552 142 H N -0.327 118.937 119.070 0.323 0.000 2.655 142 H HA -0.219 4.337 4.556 0.001 0.000 0.313 142 H C 1.737 177.172 175.328 0.179 0.000 1.141 142 H CA 1.446 57.636 56.048 0.237 0.000 1.138 142 H CB -1.259 28.629 29.762 0.211 0.000 1.446 142 H HN 0.926 nan 8.280 nan 0.000 0.415 143 N N 0.039 118.864 118.700 0.209 0.000 2.571 143 N HA 0.012 4.752 4.740 0.001 0.000 0.189 143 N C 1.711 177.287 175.510 0.111 0.000 1.154 143 N CA 1.117 54.256 53.050 0.148 0.000 0.907 143 N CB 0.097 38.640 38.487 0.093 0.000 0.977 143 N HN 0.611 nan 8.380 nan 0.000 0.449 144 G N -1.154 107.719 108.800 0.122 0.000 2.176 144 G HA2 -0.282 3.679 3.960 0.001 0.000 0.253 144 G HA3 -0.282 3.679 3.960 0.001 0.000 0.253 144 G C 0.203 175.140 174.900 0.062 0.000 0.979 144 G CA 0.928 46.083 45.100 0.091 0.000 0.641 144 G HN 0.910 nan 8.290 nan 0.000 0.530 145 T N -3.997 110.590 114.554 0.055 0.000 2.626 145 T HA 0.706 5.057 4.350 0.001 0.000 0.279 145 T C 0.790 175.514 174.700 0.040 0.000 0.983 145 T CA 0.058 62.179 62.100 0.034 0.000 1.059 145 T CB 1.373 70.248 68.868 0.011 0.000 1.396 145 T HN -0.000 nan 8.240 nan 0.000 0.519 146 K N -0.156 120.257 120.400 0.023 0.000 2.367 146 K HA 0.219 4.540 4.320 0.001 0.000 0.194 146 K C 0.243 176.849 176.600 0.011 0.000 1.027 146 K CA -0.119 56.183 56.287 0.024 0.000 1.075 146 K CB 0.191 32.698 32.500 0.012 0.000 0.845 146 K HN 0.363 nan 8.250 nan 0.000 0.529 147 K N 0.814 121.209 120.400 -0.007 0.000 2.472 147 K HA -0.013 4.307 4.320 0.001 0.000 0.280 147 K C 0.854 177.459 176.600 0.009 0.000 1.028 147 K CA 0.834 57.101 56.287 -0.034 0.000 1.045 147 K CB 0.403 32.849 32.500 -0.090 0.000 0.902 147 K HN 0.367 nan 8.250 nan 0.000 0.478 148 G N 2.506 111.343 108.800 0.062 0.000 2.159 148 G HA2 -0.360 3.601 3.960 0.001 0.000 0.256 148 G HA3 -0.360 3.601 3.960 0.001 0.000 0.256 148 G C 0.742 175.759 174.900 0.196 0.000 0.977 148 G CA 0.762 46.021 45.100 0.264 0.000 0.652 148 G HN 0.844 nan 8.290 nan 0.000 0.531 149 E N 0.688 120.915 120.200 0.045 0.000 2.268 149 E HA -0.112 4.239 4.350 0.001 0.000 0.195 149 E C 1.965 178.487 176.600 -0.130 0.000 0.995 149 E CA 1.190 57.574 56.400 -0.026 0.000 0.836 149 E CB -0.298 29.420 29.700 0.029 0.000 0.763 149 E HN 0.589 nan 8.360 nan 0.000 0.491 150 E N 0.801 120.894 120.200 -0.178 0.000 2.409 150 E HA -0.203 4.147 4.350 0.001 0.000 0.198 150 E C 0.918 177.273 176.600 -0.408 0.000 1.024 150 E CA 0.792 57.009 56.400 -0.305 0.000 0.861 150 E CB -0.519 28.956 29.700 -0.376 0.000 0.788 150 E HN 0.540 nan 8.360 nan 0.000 0.521 151 Y N 1.299 121.494 120.300 -0.174 0.000 2.546 151 Y HA 0.268 4.818 4.550 0.001 0.000 0.287 151 Y C 1.641 177.275 175.900 -0.443 0.000 1.158 151 Y CA 0.651 58.578 58.100 -0.289 0.000 1.307 151 Y CB 0.221 38.514 38.460 -0.278 0.000 1.036 151 Y HN 0.256 nan 8.280 nan 0.000 0.532 152 G N -0.014 108.550 108.800 -0.393 0.000 2.660 152 G HA2 -0.242 3.719 3.960 0.001 0.000 0.247 152 G HA3 -0.242 3.719 3.960 0.001 0.000 0.247 152 G C -0.729 173.627 174.900 -0.906 0.000 1.328 152 G CA -0.359 44.406 45.100 -0.559 0.000 0.884 152 G HN 0.501 nan 8.290 nan 0.000 0.531 153 H N 0.226 119.059 119.070 -0.396 0.000 2.750 153 H HA 0.255 4.812 4.556 0.001 0.000 0.239 153 H C 1.757 176.866 175.328 -0.364 0.000 1.210 153 H CA 0.136 55.833 56.048 -0.584 0.000 0.936 153 H CB 0.750 29.657 29.762 -1.425 0.000 2.074 153 H HN 0.506 nan 8.280 nan 0.000 0.622 154 K N 0.312 120.566 120.400 -0.243 0.000 2.283 154 K HA -0.010 4.311 4.320 0.001 0.000 0.202 154 K C 0.846 177.501 176.600 0.092 0.000 1.048 154 K CA 0.545 56.748 56.287 -0.140 0.000 0.948 154 K CB 0.051 32.317 32.500 -0.391 0.000 0.742 154 K HN 0.285 nan 8.250 nan 0.000 0.458 155 S N 1.485 117.276 115.700 0.152 0.000 2.624 155 S HA 0.121 4.592 4.470 0.001 0.000 0.263 155 S C 1.083 175.866 174.600 0.305 0.000 1.287 155 S CA -0.532 57.879 58.200 0.351 0.000 0.990 155 S CB 1.441 64.891 63.200 0.417 0.000 0.950 155 S HN 0.374 nan 8.310 nan 0.000 0.561 156 K N -0.268 120.274 120.400 0.237 0.000 2.360 156 K HA -0.049 4.272 4.320 0.001 0.000 0.201 156 K C 0.761 177.426 176.600 0.108 0.000 1.046 156 K CA 1.251 57.600 56.287 0.103 0.000 0.945 156 K CB -0.573 31.889 32.500 -0.063 0.000 0.750 156 K HN 0.595 nan 8.250 nan 0.000 0.464 157 F N -0.173 119.947 119.950 0.283 0.000 2.797 157 F HA 0.124 4.652 4.527 0.001 0.000 0.302 157 F C -0.255 175.816 175.800 0.452 0.000 1.130 157 F CA -0.270 57.942 58.000 0.353 0.000 1.387 157 F CB -0.226 39.020 39.000 0.410 0.000 1.107 157 F HN 0.005 nan 8.300 nan 0.000 0.577 158 Y N 1.164 121.694 120.300 0.383 0.000 3.178 158 Y HA -0.274 4.277 4.550 0.001 0.000 0.200 158 Y C 0.249 176.347 175.900 0.331 0.000 1.427 158 Y CA -0.318 57.968 58.100 0.309 0.000 1.250 158 Y CB -1.524 37.096 38.460 0.266 0.000 1.421 158 Y HN 0.171 nan 8.280 nan 0.000 0.506 159 S N -1.534 114.277 115.700 0.185 0.000 2.794 159 S HA 0.841 5.312 4.470 0.001 0.000 0.299 159 S C 0.645 175.179 174.600 -0.110 0.000 1.179 159 S CA -0.521 57.719 58.200 0.067 0.000 0.838 159 S CB 1.457 64.819 63.200 0.271 0.000 1.206 159 S HN 0.793 nan 8.310 nan 0.000 0.523 160 G N -0.346 108.319 108.800 -0.224 0.000 3.371 160 G HA2 0.506 4.467 3.960 0.001 0.000 0.248 160 G HA3 0.506 4.467 3.960 0.001 0.000 0.248 160 G C -0.733 173.636 174.900 -0.885 0.000 1.161 160 G CA -0.238 44.495 45.100 -0.611 0.000 0.796 160 G HN 0.393 nan 8.290 nan 0.000 0.539 161 F N -0.174 119.789 119.950 0.022 0.000 2.601 161 F HA 0.392 4.920 4.527 0.001 0.000 0.309 161 F C 0.220 175.894 175.800 -0.211 0.000 1.089 161 F CA -1.321 56.682 58.000 0.006 0.000 0.940 161 F CB 2.189 41.204 39.000 0.025 0.000 1.273 161 F HN 0.034 nan 8.300 nan 0.000 0.450 162 N N 0.250 118.723 118.700 -0.378 0.000 1.997 162 N HA 0.257 4.997 4.740 0.001 0.000 0.225 162 N C -1.017 173.901 175.510 -0.988 0.000 1.383 162 N CA 0.143 52.656 53.050 -0.896 0.000 0.770 162 N CB 0.197 38.555 38.487 -0.215 0.000 1.178 162 N HN 0.461 nan 8.380 nan 0.000 0.515 163 I N 0.063 120.252 120.570 -0.634 0.000 2.647 163 I HA 0.806 4.977 4.170 0.001 0.000 0.295 163 I C -0.286 175.967 176.117 0.227 0.000 1.078 163 I CA -0.863 60.364 61.300 -0.121 0.000 1.048 163 I CB 2.374 40.347 38.000 -0.045 0.000 1.239 163 I HN 0.178 nan 8.210 nan 0.000 0.421 164 G N 3.813 112.848 108.800 0.392 0.000 0.000 164 G HA2 0.475 4.435 3.960 0.001 0.000 0.000 164 G HA3 0.475 4.435 3.960 0.001 0.000 0.000 164 G C -2.156 172.862 174.900 0.196 0.000 0.000 164 G CA -0.649 44.651 45.100 0.334 0.000 0.000 164 G HN 0.516 nan 8.290 nan 0.000 0.000 165 K N 0.155 120.616 120.400 0.100 0.000 2.501 165 K HA 0.656 4.976 4.320 0.001 0.000 0.252 165 K C -1.613 175.011 176.600 0.040 0.000 0.934 165 K CA -0.833 55.497 56.287 0.071 0.000 0.797 165 K CB 3.021 35.545 32.500 0.039 0.000 1.270 165 K HN 0.650 nan 8.250 nan 0.000 0.431 166 V N 3.357 123.305 119.914 0.056 0.000 2.409 166 V HA 0.503 4.624 4.120 0.001 0.000 0.291 166 V C -1.226 174.849 176.094 -0.031 0.000 1.020 166 V CA 0.026 62.335 62.300 0.016 0.000 0.848 166 V CB 1.616 33.490 31.823 0.084 0.000 0.990 166 V HN 0.803 nan 8.190 nan 0.000 0.430 167 T N 7.920 122.406 114.554 -0.113 0.000 2.779 167 T HA 0.519 4.870 4.350 0.001 0.000 0.280 167 T C -0.606 173.918 174.700 -0.292 0.000 0.987 167 T CA 0.070 62.071 62.100 -0.164 0.000 0.966 167 T CB 0.767 69.565 68.868 -0.117 0.000 0.933 167 T HN 0.476 nan 8.240 nan 0.000 0.442 168 F N 2.799 122.398 119.950 -0.585 0.000 2.413 168 F HA 0.216 4.743 4.527 0.001 0.000 0.359 168 F C 1.071 176.638 175.800 -0.388 0.000 1.122 168 F CA -0.480 57.176 58.000 -0.573 0.000 1.160 168 F CB 0.346 38.514 39.000 -1.387 0.000 1.146 168 F HN 0.627 nan 8.300 nan 0.000 0.514 169 H N 5.291 124.222 119.070 -0.231 0.000 2.724 169 H HA 0.417 4.973 4.556 0.001 0.000 0.278 169 H C -0.377 174.914 175.328 -0.062 0.000 1.159 169 H CA -0.738 55.151 56.048 -0.265 0.000 1.254 169 H CB 0.403 29.748 29.762 -0.694 0.000 1.412 169 H HN 0.514 nan 8.280 nan 0.000 0.488 170 L N 3.349 124.722 121.223 0.251 0.000 2.436 170 L HA 0.079 4.419 4.340 0.001 0.000 0.265 170 L C 1.542 178.589 176.870 0.295 0.000 1.168 170 L CA -0.155 54.853 54.840 0.281 0.000 0.815 170 L CB 0.610 42.797 42.059 0.214 0.000 1.109 170 L HN 0.779 nan 8.230 nan 0.000 0.462 171 N N 1.297 120.136 118.700 0.232 0.000 2.137 171 N HA -0.214 4.526 4.740 0.001 0.000 0.190 171 N C 0.935 176.539 175.510 0.158 0.000 1.017 171 N CA 1.577 54.735 53.050 0.181 0.000 0.859 171 N CB -0.149 38.418 38.487 0.133 0.000 1.002 171 N HN 0.719 nan 8.380 nan 0.000 0.428 172 N N 0.030 118.814 118.700 0.140 0.000 2.501 172 N HA 0.023 4.763 4.740 0.001 0.000 0.195 172 N C 0.480 176.051 175.510 0.103 0.000 1.213 172 N CA 0.945 54.059 53.050 0.107 0.000 0.864 172 N CB -0.764 37.776 38.487 0.088 0.000 0.999 172 N HN 0.287 nan 8.380 nan 0.000 0.454 173 N N -1.604 117.182 118.700 0.142 0.000 2.965 173 N HA -0.212 4.529 4.740 0.001 0.000 0.232 173 N C -0.368 175.134 175.510 -0.014 0.000 0.913 173 N CA 1.286 54.398 53.050 0.102 0.000 0.981 173 N CB -2.483 36.057 38.487 0.088 0.000 1.077 173 N HN 0.473 nan 8.380 nan 0.000 0.589 174 D N 0.249 120.663 120.400 0.024 0.000 2.344 174 D HA 0.636 5.276 4.640 0.001 0.000 0.244 174 D C 1.007 177.285 176.300 -0.037 0.000 1.134 174 D CA 1.414 55.422 54.000 0.014 0.000 0.930 174 D CB 1.385 42.230 40.800 0.076 0.000 1.175 174 D HN 1.003 nan 8.370 nan 0.000 0.437 175 T N -1.638 112.908 114.554 -0.014 0.000 2.932 175 T HA 0.711 5.061 4.350 0.001 0.000 0.318 175 T C -1.006 173.746 174.700 0.085 0.000 1.265 175 T CA -1.041 61.020 62.100 -0.065 0.000 1.036 175 T CB 0.682 69.425 68.868 -0.209 0.000 1.209 175 T HN 0.325 nan 8.240 nan 0.000 0.484 176 F N -0.803 119.098 119.950 -0.081 0.000 2.619 176 F HA 0.889 5.417 4.527 0.001 0.000 0.308 176 F C -0.849 174.846 175.800 -0.175 0.000 1.097 176 F CA -0.936 56.977 58.000 -0.145 0.000 0.953 176 F CB 1.548 40.429 39.000 -0.197 0.000 1.287 176 F HN 0.715 nan 8.300 nan 0.000 0.446 177 S N 0.680 116.320 115.700 -0.100 0.000 2.632 177 S HA 0.755 5.226 4.470 0.001 0.000 0.289 177 S C -2.007 172.476 174.600 -0.194 0.000 1.115 177 S CA -0.776 57.313 58.200 -0.184 0.000 0.889 177 S CB 1.792 64.953 63.200 -0.065 0.000 1.116 177 S HN 0.562 nan 8.310 nan 0.000 0.486 178 Y N 0.613 121.000 120.300 0.145 0.000 2.512 178 Y HA 0.451 5.002 4.550 0.001 0.000 0.348 178 Y C -0.333 175.606 175.900 0.065 0.000 0.990 178 Y CA -1.626 56.532 58.100 0.098 0.000 1.033 178 Y CB 0.950 39.511 38.460 0.168 0.000 1.259 178 Y HN 0.572 nan 8.280 nan 0.000 0.461 179 D N 2.092 122.617 120.400 0.209 0.000 2.295 179 D HA 0.174 4.815 4.640 0.001 0.000 0.248 179 D C 0.586 176.973 176.300 0.145 0.000 1.154 179 D CA 0.096 54.197 54.000 0.168 0.000 0.857 179 D CB 1.119 42.014 40.800 0.158 0.000 1.117 179 D HN 0.646 nan 8.370 nan 0.000 0.468 180 L N 2.903 124.168 121.223 0.070 0.000 2.465 180 L HA -0.026 4.314 4.340 0.001 0.000 0.224 180 L C 0.864 177.453 176.870 -0.467 0.000 1.145 180 L CA 0.561 55.269 54.840 -0.220 0.000 0.834 180 L CB -0.209 41.613 42.059 -0.394 0.000 0.944 180 L HN 0.404 nan 8.230 nan 0.000 0.451 181 F N -2.514 117.516 119.950 0.134 0.000 2.735 181 F HA 0.170 4.698 4.527 0.001 0.000 0.304 181 F C 0.414 176.318 175.800 0.174 0.000 1.119 181 F CA -0.936 57.160 58.000 0.161 0.000 1.280 181 F CB -0.001 39.130 39.000 0.219 0.000 0.994 181 F HN -0.127 nan 8.300 nan 0.000 0.520 182 Y N 2.023 122.380 120.300 0.095 0.000 2.377 182 Y HA 0.290 4.841 4.550 0.001 0.000 0.330 182 Y C 1.190 177.069 175.900 -0.034 0.000 1.108 182 Y CA -0.394 57.742 58.100 0.059 0.000 1.308 182 Y CB 0.909 39.394 38.460 0.041 0.000 1.216 182 Y HN 0.174 nan 8.280 nan 0.000 0.518 183 T N 2.663 116.881 114.554 -0.560 0.000 3.288 183 T HA 0.548 4.899 4.350 0.001 0.000 0.293 183 T C 0.675 175.113 174.700 -0.436 0.000 1.008 183 T CA -0.026 61.794 62.100 -0.466 0.000 0.929 183 T CB -0.719 68.030 68.868 -0.198 0.000 1.152 183 T HN 1.323 nan 8.240 nan 0.000 0.517 184 G N 2.163 110.245 108.800 -1.197 0.000 2.645 184 G HA2 -0.250 3.711 3.960 0.001 0.000 0.239 184 G HA3 -0.250 3.711 3.960 0.001 0.000 0.239 184 G C -0.027 174.742 174.900 -0.218 0.000 1.331 184 G CA 0.247 44.981 45.100 -0.609 0.000 0.890 184 G HN 0.399 nan 8.290 nan 0.000 0.572 185 D N 0.268 120.628 120.400 -0.067 0.000 2.216 185 D HA 0.177 4.817 4.640 0.001 0.000 0.208 185 D C 1.683 177.964 176.300 -0.033 0.000 0.960 185 D CA 1.490 55.477 54.000 -0.020 0.000 0.861 185 D CB 0.006 40.809 40.800 0.004 0.000 0.985 185 D HN 0.605 nan 8.370 nan 0.000 0.493 186 D N -1.119 119.253 120.400 -0.046 0.000 2.431 186 D HA 0.197 4.837 4.640 0.001 0.000 0.213 186 D C 1.434 177.715 176.300 -0.032 0.000 1.130 186 D CA 0.058 54.034 54.000 -0.040 0.000 0.834 186 D CB -0.004 40.768 40.800 -0.047 0.000 0.985 186 D HN 0.171 nan 8.370 nan 0.000 0.504 187 G N 0.508 109.300 108.800 -0.013 0.000 2.153 187 G HA2 -0.274 3.686 3.960 0.001 0.000 0.252 187 G HA3 -0.274 3.686 3.960 0.001 0.000 0.252 187 G C -0.115 174.845 174.900 0.100 0.000 0.994 187 G CA 0.472 45.613 45.100 0.069 0.000 0.698 187 G HN 0.418 nan 8.290 nan 0.000 0.521 188 L N -0.789 120.377 121.223 -0.096 0.000 2.331 188 L HA 0.394 4.734 4.340 0.001 0.000 0.275 188 L C -0.896 175.384 176.870 -0.984 0.000 1.022 188 L CA -2.518 52.107 54.840 -0.358 0.000 0.812 188 L CB 1.882 43.769 42.059 -0.287 0.000 1.257 188 L HN -0.176 nan 8.230 nan 0.000 0.435 189 P HA -0.206 nan 4.420 nan 0.000 0.216 189 P C 1.304 177.759 177.300 -1.408 0.000 1.153 189 P CA 1.250 63.156 63.100 -1.991 0.000 0.858 189 P CB 0.195 30.969 31.700 -1.542 0.000 0.789 190 K N -0.574 119.104 120.400 -1.204 0.000 2.152 190 K HA -0.124 4.197 4.320 0.001 0.000 0.206 190 K C 1.807 178.169 176.600 -0.396 0.000 1.048 190 K CA 1.728 57.492 56.287 -0.872 0.000 0.933 190 K CB -0.148 32.083 32.500 -0.450 0.000 0.721 190 K HN 0.093 nan 8.250 nan 0.000 0.447 191 S N 0.203 115.638 115.700 -0.440 0.000 2.355 191 S HA -0.031 4.439 4.470 0.001 0.000 0.216 191 S C 1.641 176.136 174.600 -0.175 0.000 1.037 191 S CA 0.869 58.922 58.200 -0.245 0.000 0.955 191 S CB -0.377 62.721 63.200 -0.170 0.000 0.877 191 S HN 0.513 nan 8.310 nan 0.000 0.488 192 F N 1.801 121.634 119.950 -0.195 0.000 2.293 192 F HA 0.189 4.716 4.527 0.001 0.000 0.300 192 F C 1.588 177.350 175.800 -0.063 0.000 1.086 192 F CA 0.616 58.543 58.000 -0.122 0.000 1.375 192 F CB -0.755 38.126 39.000 -0.199 0.000 1.045 192 F HN 0.005 nan 8.300 nan 0.000 0.516 193 L N 0.659 121.877 121.223 -0.007 0.000 2.610 193 L HA 0.031 4.372 4.340 0.001 0.000 0.232 193 L C 2.276 179.020 176.870 -0.210 0.000 1.149 193 L CA 0.567 55.464 54.840 0.095 0.000 0.872 193 L CB -0.617 41.595 42.059 0.255 0.000 0.992 193 L HN 0.183 nan 8.230 nan 0.000 0.447 194 K N 1.513 121.582 120.400 -0.551 0.000 2.362 194 K HA -0.118 4.203 4.320 0.001 0.000 0.200 194 K C 1.954 178.224 176.600 -0.551 0.000 1.046 194 K CA 0.715 56.408 56.287 -0.990 0.000 0.952 194 K CB -0.069 32.020 32.500 -0.685 0.000 0.753 194 K HN 0.493 nan 8.250 nan 0.000 0.466 195 I N -2.105 118.184 120.570 -0.468 0.000 2.850 195 I HA -0.172 3.998 4.170 0.001 0.000 0.266 195 I C 0.501 176.346 176.117 -0.454 0.000 1.257 195 I CA 1.027 62.033 61.300 -0.489 0.000 1.465 195 I CB -0.275 37.319 38.000 -0.677 0.000 1.091 195 I HN 0.012 nan 8.210 nan 0.000 0.467 196 Y N 1.851 122.058 120.300 -0.155 0.000 2.458 196 Y HA 0.139 4.689 4.550 0.001 0.000 0.256 196 Y C 2.267 178.167 175.900 0.001 0.000 1.159 196 Y CA -0.304 57.764 58.100 -0.052 0.000 1.261 196 Y CB -0.528 37.962 38.460 0.049 0.000 1.119 196 Y HN 0.400 nan 8.280 nan 0.000 0.524 197 E N 0.550 120.771 120.200 0.035 0.000 2.409 197 E HA -0.174 4.176 4.350 0.001 0.000 0.198 197 E C 0.676 177.235 176.600 -0.069 0.000 1.024 197 E CA 1.335 57.762 56.400 0.045 0.000 0.861 197 E CB -0.241 29.435 29.700 -0.040 0.000 0.788 197 E HN 0.450 nan 8.360 nan 0.000 0.521 198 D N 1.008 121.363 120.400 -0.074 0.000 2.347 198 D HA -0.203 4.437 4.640 0.001 0.000 0.215 198 D C 0.564 176.804 176.300 -0.101 0.000 0.976 198 D CA 0.295 54.216 54.000 -0.132 0.000 0.884 198 D CB -0.554 40.171 40.800 -0.126 0.000 0.915 198 D HN 0.177 nan 8.370 nan 0.000 0.526 199 N N 0.478 119.175 118.700 -0.005 0.000 2.727 199 N HA -0.241 4.499 4.740 0.001 0.000 0.249 199 N C -0.632 174.895 175.510 0.027 0.000 1.048 199 N CA 0.520 53.609 53.050 0.064 0.000 0.714 199 N CB -1.209 37.336 38.487 0.097 0.000 0.959 199 N HN 0.467 nan 8.380 nan 0.000 0.544 200 K N 0.761 121.149 120.400 -0.019 0.000 2.451 200 K HA 0.099 4.419 4.320 0.001 0.000 0.280 200 K C 0.367 176.937 176.600 -0.050 0.000 1.020 200 K CA 0.590 56.811 56.287 -0.109 0.000 1.008 200 K CB 0.444 32.789 32.500 -0.259 0.000 0.917 200 K HN 0.348 nan 8.250 nan 0.000 0.478 201 T N 0.164 114.698 114.554 -0.033 0.000 2.916 201 T HA 0.649 5.000 4.350 0.001 0.000 0.292 201 T C -0.472 174.259 174.700 0.052 0.000 1.055 201 T CA -0.834 61.298 62.100 0.052 0.000 1.009 201 T CB 1.456 70.414 68.868 0.150 0.000 1.118 201 T HN 0.383 nan 8.240 nan 0.000 0.497 202 V N -1.057 118.882 119.914 0.043 0.000 2.962 202 V HA 0.674 4.795 4.120 0.001 0.000 0.313 202 V C -0.364 175.700 176.094 -0.051 0.000 1.099 202 V CA -1.234 61.050 62.300 -0.027 0.000 0.971 202 V CB 1.725 33.366 31.823 -0.304 0.000 1.028 202 V HN 1.134 nan 8.190 nan 0.000 0.430 203 E N 1.632 121.774 120.200 -0.097 0.000 2.166 203 E HA 0.238 4.589 4.350 0.001 0.000 0.279 203 E C 0.940 177.454 176.600 -0.144 0.000 1.095 203 E CA 0.177 56.338 56.400 -0.398 0.000 0.888 203 E CB 1.115 30.644 29.700 -0.284 0.000 1.041 203 E HN 0.831 nan 8.360 nan 0.000 0.414 204 S N 3.930 119.557 115.700 -0.122 0.000 2.407 204 S HA -0.218 4.253 4.470 0.001 0.000 0.235 204 S C 1.073 175.820 174.600 0.245 0.000 1.036 204 S CA 1.455 59.754 58.200 0.164 0.000 1.013 204 S CB -0.061 63.194 63.200 0.092 0.000 0.820 204 S HN 0.608 nan 8.310 nan 0.000 0.476 205 E N 0.390 120.641 120.200 0.085 0.000 2.442 205 E HA 0.040 4.391 4.350 0.001 0.000 0.195 205 E C 0.528 177.190 176.600 0.104 0.000 1.030 205 E CA 0.428 56.868 56.400 0.068 0.000 0.869 205 E CB 0.172 29.878 29.700 0.011 0.000 0.857 205 E HN 0.397 nan 8.360 nan 0.000 0.505 206 K N 0.937 121.442 120.400 0.175 0.000 2.981 206 K HA 0.211 4.531 4.320 0.001 0.000 0.213 206 K C -0.635 176.162 176.600 0.328 0.000 1.154 206 K CA -0.211 56.187 56.287 0.186 0.000 1.111 206 K CB 0.109 32.684 32.500 0.124 0.000 0.975 206 K HN 0.001 nan 8.250 nan 0.000 0.462 207 F N -0.916 119.070 119.950 0.059 0.000 2.773 207 F HA 0.446 4.974 4.527 0.001 0.000 0.314 207 F C -1.420 174.422 175.800 0.070 0.000 1.160 207 F CA -1.228 56.813 58.000 0.067 0.000 0.920 207 F CB 1.018 40.065 39.000 0.078 0.000 1.323 207 F HN 0.089 nan 8.300 nan 0.000 0.457 208 H N 0.927 119.787 119.070 -0.349 0.000 2.960 208 H HA 0.719 5.276 4.556 0.001 0.000 0.338 208 H C -2.197 172.932 175.328 -0.330 0.000 1.261 208 H CA -1.198 54.530 56.048 -0.534 0.000 1.136 208 H CB 1.729 31.298 29.762 -0.321 0.000 1.875 208 H HN 0.691 nan 8.280 nan 0.000 0.550 209 L N 2.178 123.258 121.223 -0.239 0.000 2.313 209 L HA 0.305 4.646 4.340 0.001 0.000 0.283 209 L C -0.499 176.366 176.870 -0.008 0.000 1.013 209 L CA -0.359 54.336 54.840 -0.241 0.000 0.816 209 L CB 1.150 43.038 42.059 -0.286 0.000 1.236 209 L HN 0.606 nan 8.230 nan 0.000 0.419 210 D N 2.909 123.302 120.400 -0.011 0.000 2.256 210 D HA 0.592 5.232 4.640 0.001 0.000 0.240 210 D C -0.562 175.800 176.300 0.104 0.000 1.062 210 D CA -0.027 54.083 54.000 0.183 0.000 0.832 210 D CB 2.413 43.347 40.800 0.224 0.000 1.135 210 D HN 0.099 nan 8.370 nan 0.000 0.484 211 V N 1.741 121.767 119.914 0.187 0.000 2.876 211 V HA 0.518 4.639 4.120 0.001 0.000 0.312 211 V C -0.822 175.385 176.094 0.188 0.000 1.085 211 V CA -0.946 61.417 62.300 0.104 0.000 0.945 211 V CB 2.564 34.394 31.823 0.012 0.000 1.017 211 V HN 0.646 nan 8.190 nan 0.000 0.428 212 D N 2.342 122.798 120.400 0.093 0.000 2.990 212 D HA 0.643 5.284 4.640 0.001 0.000 0.227 212 D C -0.959 175.368 176.300 0.045 0.000 1.249 212 D CA -0.527 53.536 54.000 0.105 0.000 0.891 212 D CB 1.870 42.709 40.800 0.065 0.000 1.647 212 D HN 0.682 nan 8.370 nan 0.000 0.530 213 I N -0.008 120.565 120.570 0.006 0.000 2.534 213 I HA 0.843 5.014 4.170 0.001 0.000 0.288 213 I C -0.737 175.498 176.117 0.197 0.000 1.077 213 I CA -0.573 60.735 61.300 0.013 0.000 1.051 213 I CB 1.904 39.671 38.000 -0.388 0.000 1.234 213 I HN 0.609 nan 8.210 nan 0.000 0.425 214 S N 4.312 120.202 115.700 0.317 0.000 2.843 214 S HA 0.704 5.175 4.470 0.001 0.000 0.301 214 S C -1.503 173.246 174.600 0.248 0.000 1.206 214 S CA -0.725 57.669 58.200 0.323 0.000 0.875 214 S CB 1.779 65.079 63.200 0.165 0.000 1.248 214 S HN 0.875 nan 8.310 nan 0.000 0.555 215 Y N 0.357 120.647 120.300 -0.016 0.000 2.562 215 Y HA 0.753 5.304 4.550 0.001 0.000 0.345 215 Y C -1.632 174.232 175.900 -0.060 0.000 1.045 215 Y CA -0.577 57.471 58.100 -0.086 0.000 1.028 215 Y CB 1.694 40.052 38.460 -0.171 0.000 1.297 215 Y HN 0.900 nan 8.280 nan 0.000 0.463 216 K N 3.824 123.660 120.400 -0.940 0.000 2.550 216 K HA 0.702 5.023 4.320 0.001 0.000 0.252 216 K C -0.912 175.127 176.600 -0.935 0.000 0.943 216 K CA -0.778 55.120 56.287 -0.648 0.000 0.806 216 K CB 2.086 34.401 32.500 -0.308 0.000 1.289 216 K HN 0.838 nan 8.250 nan 0.000 0.435 217 A N 0.000 122.511 122.820 -0.516 0.000 2.254 217 A HA 0.000 4.321 4.320 0.001 0.000 0.244 217 A CA 0.000 51.892 52.037 -0.242 0.000 0.836 217 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486