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 2p8j_1_B DATA FIRST_RESID 2 DATA SEQUENCE KTIIRQPQLY RFLKYCNESN LDKTVLDCGA GGDLPPLSIF VEDGYKTYGI DATA SEQUENCE EISDLQLKKA ENFSRENNFK LNISKGDIRK LPFKDESXSF VYSYGTIFHX DATA SEQUENCE RKNDVKEAID EIKRVLKPGG LACINFLTTK DERYNKGEKI GEGEFLQLER DATA SEQUENCE GEKVIHSYVS LEEADKYFKD XKVLFKEDRV VERINDGLKI KQGYVDYIAE DATA SEQUENCE KFSKSI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.652 176.600 0.087 0.000 0.988 2 K CA 0.000 56.330 56.287 0.072 0.000 0.838 2 K CB 0.000 nan 32.500 nan 0.000 1.064 3 T N -0.130 114.505 114.554 0.136 0.000 2.925 3 T HA 0.770 5.120 4.350 -0.000 0.000 0.285 3 T C 0.074 174.873 174.700 0.166 0.000 1.021 3 T CA -0.527 61.661 62.100 0.145 0.000 1.042 3 T CB 1.126 70.103 68.868 0.181 0.000 1.037 3 T HN 0.406 nan 8.240 nan 0.000 0.481 4 I N 2.767 123.423 120.570 0.143 0.000 2.385 4 I HA 0.381 4.551 4.170 -0.000 0.000 0.294 4 I C 0.732 176.946 176.117 0.162 0.000 0.988 4 I CA -1.254 60.157 61.300 0.186 0.000 1.265 4 I CB 1.258 39.324 38.000 0.109 0.000 1.388 4 I HN 0.708 nan 8.210 nan 0.000 0.480 5 I N 2.476 123.144 120.570 0.164 0.000 3.079 5 I HA 0.328 4.497 4.170 -0.000 0.000 0.295 5 I C 1.117 177.263 176.117 0.049 0.000 1.094 5 I CA -0.399 60.917 61.300 0.027 0.000 1.295 5 I CB 0.528 38.443 38.000 -0.143 0.000 1.443 5 I HN 0.586 nan 8.210 nan 0.000 0.607 6 R N 0.769 121.273 120.500 0.007 0.000 2.153 6 R HA -0.010 4.329 4.340 -0.000 0.000 0.218 6 R C -0.001 176.309 176.300 0.017 0.000 1.072 6 R CA 0.919 57.035 56.100 0.027 0.000 0.990 6 R CB -0.184 30.134 30.300 0.030 0.000 0.889 6 R HN 0.686 nan 8.270 nan 0.000 0.452 7 Q N 0.605 120.377 119.800 -0.047 0.000 2.509 7 Q HA 0.160 4.500 4.340 -0.000 0.000 0.236 7 Q C -1.958 173.939 176.000 -0.172 0.000 1.073 7 Q CA -1.636 54.106 55.803 -0.102 0.000 0.867 7 Q CB 1.404 30.038 28.738 -0.175 0.000 1.181 7 Q HN -0.016 nan 8.270 nan 0.000 0.526 8 P HA -0.226 nan 4.420 nan 0.000 0.222 8 P C 0.966 178.252 177.300 -0.023 0.000 1.147 8 P CA 0.918 64.072 63.100 0.089 0.000 0.790 8 P CB 0.596 32.347 31.700 0.084 0.000 0.780 9 Q N 0.207 119.901 119.800 -0.176 0.000 2.234 9 Q HA -0.096 4.244 4.340 -0.000 0.000 0.206 9 Q C 2.124 177.915 176.000 -0.348 0.000 0.980 9 Q CA 1.168 56.830 55.803 -0.236 0.000 0.869 9 Q CB -1.106 27.488 28.738 -0.239 0.000 0.912 9 Q HN 0.239 nan 8.270 nan 0.000 0.436 10 L N -0.987 119.920 121.223 -0.527 0.000 2.291 10 L HA -0.132 4.208 4.340 -0.000 0.000 0.214 10 L C 1.420 178.046 176.870 -0.406 0.000 1.120 10 L CA 0.570 55.106 54.840 -0.506 0.000 0.799 10 L CB -0.316 41.347 42.059 -0.660 0.000 0.925 10 L HN 0.299 nan 8.230 nan 0.000 0.446 11 Y N -0.387 119.749 120.300 -0.274 0.000 2.242 11 Y HA -0.199 4.351 4.550 -0.000 0.000 0.291 11 Y C 2.815 178.587 175.900 -0.213 0.000 1.137 11 Y CA 1.108 59.051 58.100 -0.262 0.000 1.181 11 Y CB -0.357 37.978 38.460 -0.208 0.000 0.989 11 Y HN 0.061 nan 8.280 nan 0.000 0.527 12 R N -0.469 120.018 120.500 -0.022 0.000 2.073 12 R HA -0.210 4.130 4.340 -0.000 0.000 0.234 12 R C 2.149 178.492 176.300 0.071 0.000 1.134 12 R CA 1.701 57.780 56.100 -0.035 0.000 0.952 12 R CB -0.654 29.558 30.300 -0.148 0.000 0.850 12 R HN 0.317 nan 8.270 nan 0.000 0.433 13 F N 1.361 121.215 119.950 -0.160 0.000 2.134 13 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 13 F C 1.936 177.677 175.800 -0.098 0.000 1.097 13 F CA 1.277 59.207 58.000 -0.117 0.000 1.264 13 F CB -0.629 38.268 39.000 -0.172 0.000 1.001 13 F HN 0.088 nan 8.300 nan 0.000 0.479 14 L N 0.982 122.019 121.223 -0.310 0.000 2.042 14 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 14 L C 2.424 179.067 176.870 -0.378 0.000 1.076 14 L CA 2.205 56.688 54.840 -0.595 0.000 0.749 14 L CB -1.097 40.446 42.059 -0.859 0.000 0.893 14 L HN 0.218 nan 8.230 nan 0.000 0.432 15 K N -1.853 118.407 120.400 -0.234 0.000 2.057 15 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 15 K C 2.163 178.635 176.600 -0.213 0.000 1.049 15 K CA 1.861 58.031 56.287 -0.197 0.000 0.931 15 K CB -0.399 31.994 32.500 -0.178 0.000 0.714 15 K HN 0.375 nan 8.250 nan 0.000 0.440 16 Y N 0.533 120.675 120.300 -0.263 0.000 2.145 16 Y HA -0.309 4.241 4.550 -0.000 0.000 0.286 16 Y C 2.630 178.316 175.900 -0.357 0.000 1.145 16 Y CA 1.339 59.296 58.100 -0.237 0.000 1.148 16 Y CB -0.427 37.936 38.460 -0.161 0.000 0.981 16 Y HN 0.194 nan 8.280 nan 0.000 0.507 17 C N 0.028 119.020 119.300 -0.513 0.000 2.425 17 C HA -0.177 4.283 4.460 -0.000 0.000 0.277 17 C C 2.429 177.177 174.990 -0.403 0.000 1.280 17 C CA 1.017 59.454 59.018 -0.969 0.000 1.744 17 C CB -1.108 25.800 27.740 -1.388 0.000 1.989 17 C HN 0.576 nan 8.230 nan 0.000 0.491 18 N N 0.900 119.491 118.700 -0.183 0.000 2.188 18 N HA -0.102 4.637 4.740 -0.000 0.000 0.184 18 N C 1.618 177.093 175.510 -0.057 0.000 1.018 18 N CA 1.165 54.182 53.050 -0.056 0.000 0.858 18 N CB -0.413 38.039 38.487 -0.057 0.000 0.989 18 N HN 0.636 nan 8.380 nan 0.000 0.426 19 E N 0.185 120.333 120.200 -0.087 0.000 2.216 19 E HA 0.012 4.362 4.350 -0.000 0.000 0.192 19 E C 0.458 177.065 176.600 0.012 0.000 0.988 19 E CA 0.020 56.386 56.400 -0.057 0.000 0.834 19 E CB 0.082 29.712 29.700 -0.116 0.000 0.772 19 E HN 0.078 nan 8.360 nan 0.000 0.479 20 S N 0.573 116.309 115.700 0.060 0.000 2.558 20 S HA -0.025 4.445 4.470 -0.000 0.000 0.288 20 S C 0.581 175.275 174.600 0.157 0.000 1.318 20 S CA -0.137 58.166 58.200 0.172 0.000 1.056 20 S CB 0.396 63.833 63.200 0.395 0.000 0.853 20 S HN 0.169 nan 8.310 nan 0.000 0.505 21 N N 2.516 121.290 118.700 0.123 0.000 2.550 21 N HA 0.119 4.859 4.740 -0.000 0.000 0.186 21 N C -0.051 175.509 175.510 0.083 0.000 1.110 21 N CA 0.116 53.215 53.050 0.082 0.000 0.912 21 N CB -0.169 38.351 38.487 0.055 0.000 0.968 21 N HN 0.495 nan 8.380 nan 0.000 0.448 22 L N 1.228 122.525 121.223 0.123 0.000 2.464 22 L HA 0.086 4.426 4.340 -0.000 0.000 0.264 22 L C 0.471 177.378 176.870 0.062 0.000 1.199 22 L CA -0.776 54.084 54.840 0.032 0.000 0.818 22 L CB 0.189 42.170 42.059 -0.129 0.000 1.102 22 L HN 0.221 nan 8.230 nan 0.000 0.473 23 D N 0.877 121.262 120.400 -0.024 0.000 2.360 23 D HA 0.037 4.677 4.640 -0.000 0.000 0.242 23 D C -0.520 175.788 176.300 0.013 0.000 1.184 23 D CA -0.450 53.539 54.000 -0.019 0.000 0.930 23 D CB 0.564 41.341 40.800 -0.038 0.000 1.161 23 D HN 0.117 nan 8.370 nan 0.000 0.447 24 K N 0.969 121.332 120.400 -0.062 0.000 2.187 24 K HA 0.231 4.551 4.320 -0.000 0.000 0.242 24 K C -0.222 176.404 176.600 0.042 0.000 1.179 24 K CA -0.332 55.828 56.287 -0.212 0.000 1.097 24 K CB -0.664 31.270 32.500 -0.944 0.000 1.634 24 K HN 0.611 nan 8.250 nan 0.000 0.335 25 T N -2.203 112.494 114.554 0.237 0.000 2.812 25 T HA 0.550 4.900 4.350 -0.000 0.000 0.282 25 T C -0.497 174.398 174.700 0.324 0.000 0.990 25 T CA -0.887 61.365 62.100 0.253 0.000 0.960 25 T CB 1.670 70.606 68.868 0.113 0.000 0.948 25 T HN 0.043 nan 8.240 nan 0.000 0.438 26 V N 4.351 124.450 119.914 0.307 0.000 2.789 26 V HA 0.805 4.925 4.120 -0.000 0.000 0.311 26 V C -1.545 174.548 176.094 -0.001 0.000 1.073 26 V CA -1.139 61.250 62.300 0.148 0.000 0.921 26 V CB 1.905 33.674 31.823 -0.091 0.000 1.009 26 V HN 1.044 nan 8.190 nan 0.000 0.426 27 L N 5.187 126.339 121.223 -0.118 0.000 2.322 27 L HA 0.706 5.046 4.340 -0.000 0.000 0.281 27 L C -0.804 175.794 176.870 -0.454 0.000 1.014 27 L CA 0.140 54.843 54.840 -0.230 0.000 0.815 27 L CB 1.713 43.595 42.059 -0.294 0.000 1.247 27 L HN 0.750 nan 8.230 nan 0.000 0.421 28 D N 4.423 124.508 120.400 -0.526 0.000 2.373 28 D HA 0.216 4.856 4.640 -0.000 0.000 0.227 28 D C -1.093 174.966 176.300 -0.401 0.000 1.091 28 D CA -0.226 53.266 54.000 -0.846 0.000 0.840 28 D CB 0.828 41.222 40.800 -0.677 0.000 1.060 28 D HN 0.642 nan 8.370 nan 0.000 0.502 29 C N 3.474 122.560 119.300 -0.357 0.000 2.289 29 C HA 0.692 5.152 4.460 -0.000 0.000 0.340 29 C C 1.135 176.036 174.990 -0.149 0.000 1.152 29 C CA -0.030 58.882 59.018 -0.178 0.000 1.650 29 C CB -0.648 27.005 27.740 -0.144 0.000 2.203 29 C HN 0.814 nan 8.230 nan 0.000 0.511 30 G N 2.916 111.654 108.800 -0.102 0.000 2.919 30 G HA2 0.121 4.081 3.960 -0.000 0.000 0.225 30 G HA3 0.121 4.081 3.960 -0.000 0.000 0.225 30 G C 0.335 175.205 174.900 -0.050 0.000 1.117 30 G CA 0.033 45.092 45.100 -0.068 0.000 1.033 30 G HN 1.061 nan 8.290 nan 0.000 0.532 31 A N -0.506 122.285 122.820 -0.048 0.000 2.267 31 A HA 0.703 5.023 4.320 -0.000 0.000 0.213 31 A C 1.782 179.356 177.584 -0.017 0.000 1.192 31 A CA 1.565 53.579 52.037 -0.039 0.000 0.851 31 A CB 0.104 19.071 19.000 -0.055 0.000 0.881 31 A HN 1.868 nan 8.150 nan 0.000 0.494 32 G N -1.305 107.488 108.800 -0.011 0.000 2.553 32 G HA2 0.563 4.523 3.960 -0.000 0.000 0.278 32 G HA3 0.563 4.523 3.960 -0.000 0.000 0.278 32 G C 0.481 175.371 174.900 -0.017 0.000 1.349 32 G CA 0.181 45.277 45.100 -0.007 0.000 1.037 32 G HN 1.546 nan 8.290 nan 0.000 0.508 33 G N -1.700 107.092 108.800 -0.013 0.000 2.408 33 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.682 33 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.682 33 G C 0.070 174.949 174.900 -0.035 0.000 1.303 33 G CA 0.251 45.341 45.100 -0.018 0.000 0.966 33 G HN 0.452 nan 8.290 nan 0.000 0.560 34 D N -0.761 119.626 120.400 -0.022 0.000 2.347 34 D HA 0.053 4.693 4.640 -0.000 0.000 0.215 34 D C 1.073 177.305 176.300 -0.113 0.000 0.976 34 D CA 0.995 54.998 54.000 0.006 0.000 0.884 34 D CB 0.548 41.377 40.800 0.049 0.000 0.915 34 D HN 0.167 nan 8.370 nan 0.000 0.526 35 L N 1.488 122.562 121.223 -0.248 0.000 2.574 35 L HA 0.264 4.604 4.340 -0.000 0.000 0.258 35 L C -2.597 174.012 176.870 -0.434 0.000 1.520 35 L CA -1.763 52.815 54.840 -0.436 0.000 0.775 35 L CB 1.216 43.186 42.059 -0.148 0.000 1.028 35 L HN -0.302 nan 8.230 nan 0.000 0.516 36 P HA 0.234 nan 4.420 nan 0.000 0.266 36 P C -2.192 174.993 177.300 -0.191 0.000 1.215 36 P CA -1.077 61.862 63.100 -0.268 0.000 0.763 36 P CB 0.496 32.071 31.700 -0.209 0.000 0.806 37 P HA -0.049 nan 4.420 nan 0.000 0.228 37 P C 1.626 178.986 177.300 0.101 0.000 1.151 37 P CA 0.792 63.869 63.100 -0.038 0.000 0.770 37 P CB 0.013 31.692 31.700 -0.037 0.000 0.786 38 L N 0.217 121.518 121.223 0.129 0.000 2.261 38 L HA -0.201 4.138 4.340 -0.000 0.000 0.216 38 L C 2.628 179.526 176.870 0.047 0.000 1.114 38 L CA 1.776 56.700 54.840 0.140 0.000 0.777 38 L CB -1.087 40.986 42.059 0.024 0.000 0.910 38 L HN 0.141 nan 8.230 nan 0.000 0.440 39 S N 0.992 116.666 115.700 -0.044 0.000 2.380 39 S HA -0.272 4.198 4.470 -0.000 0.000 0.229 39 S C 1.871 176.379 174.600 -0.153 0.000 1.043 39 S CA 1.737 59.843 58.200 -0.157 0.000 1.038 39 S CB -0.962 62.336 63.200 0.165 0.000 0.872 39 S HN 0.660 nan 8.310 nan 0.000 0.456 40 I N -2.478 118.023 120.570 -0.115 0.000 2.546 40 I HA 0.092 4.262 4.170 -0.000 0.000 0.255 40 I C 2.026 177.945 176.117 -0.329 0.000 1.163 40 I CA 0.957 62.120 61.300 -0.228 0.000 1.457 40 I CB -0.581 37.166 38.000 -0.422 0.000 1.092 40 I HN 0.098 nan 8.210 nan 0.000 0.434 41 F N 2.154 121.949 119.950 -0.257 0.000 2.128 41 F HA -0.085 4.442 4.527 -0.000 0.000 0.295 41 F C 2.694 178.449 175.800 -0.074 0.000 1.100 41 F CA 1.960 59.773 58.000 -0.312 0.000 1.260 41 F CB -0.923 37.823 39.000 -0.423 0.000 1.009 41 F HN 0.027 nan 8.300 nan 0.000 0.476 42 V N -1.581 118.347 119.914 0.024 0.000 2.407 42 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 42 V C 1.749 177.819 176.094 -0.040 0.000 1.055 42 V CA 1.915 64.184 62.300 -0.052 0.000 1.049 42 V CB -1.032 30.623 31.823 -0.280 0.000 0.662 42 V HN 0.335 nan 8.190 nan 0.000 0.455 43 E N 0.214 120.364 120.200 -0.083 0.000 2.204 43 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 43 E C 1.278 177.906 176.600 0.046 0.000 0.989 43 E CA 1.302 57.711 56.400 0.016 0.000 0.824 43 E CB -0.099 29.625 29.700 0.040 0.000 0.756 43 E HN 0.601 nan 8.360 nan 0.000 0.477 44 D N -1.285 119.151 120.400 0.060 0.000 2.427 44 D HA 0.122 4.762 4.640 -0.000 0.000 0.224 44 D C 0.446 176.862 176.300 0.194 0.000 1.157 44 D CA 0.421 54.486 54.000 0.109 0.000 0.828 44 D CB 0.459 41.303 40.800 0.073 0.000 0.974 44 D HN 0.212 nan 8.370 nan 0.000 0.498 45 G N 0.172 109.067 108.800 0.158 0.000 2.132 45 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.234 45 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.234 45 G C -0.058 174.881 174.900 0.065 0.000 0.989 45 G CA -0.247 44.901 45.100 0.081 0.000 0.676 45 G HN 0.278 nan 8.290 nan 0.000 0.522 46 Y N -0.014 120.319 120.300 0.055 0.000 2.301 46 Y HA 0.570 5.120 4.550 -0.000 0.000 0.328 46 Y C 0.826 176.744 175.900 0.029 0.000 1.242 46 Y CA -0.644 57.510 58.100 0.090 0.000 1.323 46 Y CB 0.979 39.554 38.460 0.191 0.000 1.266 46 Y HN 0.099 nan 8.280 nan 0.000 0.527 47 K N 1.922 122.400 120.400 0.129 0.000 2.312 47 K HA 0.258 4.578 4.320 -0.000 0.000 0.287 47 K C -0.588 176.008 176.600 -0.007 0.000 1.062 47 K CA -0.205 56.091 56.287 0.015 0.000 0.934 47 K CB 0.112 32.618 32.500 0.010 0.000 1.027 47 K HN 0.729 nan 8.250 nan 0.000 0.478 48 T N 1.260 115.698 114.554 -0.193 0.000 2.918 48 T HA 0.583 4.933 4.350 -0.000 0.000 0.286 48 T C -0.879 173.508 174.700 -0.521 0.000 1.026 48 T CA -0.678 61.306 62.100 -0.193 0.000 1.031 48 T CB 0.633 69.444 68.868 -0.094 0.000 1.046 48 T HN 0.382 nan 8.240 nan 0.000 0.479 49 Y N -0.549 119.687 120.300 -0.107 0.000 2.492 49 Y HA 0.695 5.245 4.550 -0.000 0.000 0.346 49 Y C 0.448 176.284 175.900 -0.107 0.000 0.997 49 Y CA -0.888 57.152 58.100 -0.099 0.000 1.025 49 Y CB 2.845 41.146 38.460 -0.265 0.000 1.263 49 Y HN 1.212 nan 8.280 nan 0.000 0.454 50 G N 2.701 111.577 108.800 0.126 0.000 2.620 50 G HA2 0.732 4.692 3.960 -0.000 0.000 0.301 50 G HA3 0.732 4.692 3.960 -0.000 0.000 0.301 50 G C -1.910 173.054 174.900 0.107 0.000 1.347 50 G CA -0.669 44.458 45.100 0.046 0.000 0.971 50 G HN 0.360 nan 8.290 nan 0.000 0.488 51 I N 0.898 121.501 120.570 0.054 0.000 2.465 51 I HA 0.532 4.702 4.170 -0.000 0.000 0.291 51 I C -0.852 175.266 176.117 0.001 0.000 1.014 51 I CA -0.852 60.477 61.300 0.049 0.000 1.093 51 I CB 1.909 39.945 38.000 0.060 0.000 1.267 51 I HN 0.585 nan 8.210 nan 0.000 0.431 52 E N 4.905 125.106 120.200 0.002 0.000 2.290 52 E HA 0.372 4.722 4.350 -0.000 0.000 0.274 52 E C -0.524 176.069 176.600 -0.011 0.000 0.889 52 E CA -0.396 55.999 56.400 -0.009 0.000 0.760 52 E CB 1.945 31.644 29.700 -0.002 0.000 1.206 52 E HN 0.557 nan 8.360 nan 0.000 0.419 53 I N 2.355 122.914 120.570 -0.018 0.000 2.852 53 I HA 0.148 4.318 4.170 -0.000 0.000 0.264 53 I C 0.499 176.606 176.117 -0.017 0.000 1.179 53 I CA 0.336 61.625 61.300 -0.019 0.000 1.480 53 I CB 0.334 38.319 38.000 -0.024 0.000 1.111 53 I HN 0.429 nan 8.210 nan 0.000 0.441 54 S N 0.657 116.347 115.700 -0.017 0.000 2.499 54 S HA 0.042 4.511 4.470 -0.000 0.000 0.275 54 S C 0.852 175.448 174.600 -0.006 0.000 1.257 54 S CA -0.556 57.635 58.200 -0.015 0.000 1.050 54 S CB 0.527 63.715 63.200 -0.021 0.000 0.937 54 S HN 0.232 nan 8.310 nan 0.000 0.490 55 D N 3.707 124.104 120.400 -0.004 0.000 2.117 55 D HA -0.113 4.526 4.640 -0.000 0.000 0.197 55 D C 1.781 178.085 176.300 0.007 0.000 0.987 55 D CA 0.999 55.000 54.000 0.002 0.000 0.829 55 D CB -0.166 40.634 40.800 0.001 0.000 0.961 55 D HN 0.539 nan 8.370 nan 0.000 0.460 56 L N 1.006 122.231 121.223 0.004 0.000 2.017 56 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 56 L C 2.007 178.885 176.870 0.013 0.000 1.073 56 L CA 1.663 56.508 54.840 0.009 0.000 0.745 56 L CB -0.557 41.504 42.059 0.005 0.000 0.894 56 L HN -0.108 nan 8.230 nan 0.000 0.432 57 Q N -0.769 119.035 119.800 0.006 0.000 2.119 57 Q HA -0.156 4.184 4.340 -0.000 0.000 0.201 57 Q C 2.256 178.266 176.000 0.016 0.000 0.972 57 Q CA 1.518 57.326 55.803 0.008 0.000 0.847 57 Q CB -0.721 28.015 28.738 -0.003 0.000 0.903 57 Q HN 0.476 nan 8.270 nan 0.000 0.433 58 L N 0.969 122.202 121.223 0.016 0.000 2.056 58 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 58 L C 2.440 179.333 176.870 0.038 0.000 1.078 58 L CA 1.899 56.754 54.840 0.026 0.000 0.749 58 L CB -0.604 41.467 42.059 0.020 0.000 0.901 58 L HN -0.008 nan 8.230 nan 0.000 0.433 59 K N -0.302 120.118 120.400 0.034 0.000 2.057 59 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 59 K C 2.254 178.887 176.600 0.056 0.000 1.049 59 K CA 1.844 58.155 56.287 0.040 0.000 0.931 59 K CB -0.322 32.196 32.500 0.031 0.000 0.714 59 K HN 0.548 nan 8.250 nan 0.000 0.440 60 K N -0.337 120.094 120.400 0.052 0.000 2.057 60 K HA -0.011 4.309 4.320 -0.000 0.000 0.207 60 K C 2.382 179.044 176.600 0.104 0.000 1.049 60 K CA 1.374 57.703 56.287 0.069 0.000 0.931 60 K CB -0.356 32.173 32.500 0.049 0.000 0.714 60 K HN 0.376 nan 8.250 nan 0.000 0.440 61 A N 1.318 124.189 122.820 0.084 0.000 1.930 61 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 61 A C 2.093 179.791 177.584 0.190 0.000 1.175 61 A CA 1.480 53.585 52.037 0.113 0.000 0.627 61 A CB -0.371 18.663 19.000 0.057 0.000 0.815 61 A HN 0.155 nan 8.150 nan 0.000 0.443 62 E N 0.441 120.721 120.200 0.133 0.000 2.077 62 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 62 E C 2.003 178.678 176.600 0.125 0.000 0.989 62 E CA 1.269 57.743 56.400 0.123 0.000 0.800 62 E CB -0.647 29.101 29.700 0.079 0.000 0.746 62 E HN 0.768 nan 8.360 nan 0.000 0.452 63 N N -0.002 118.770 118.700 0.120 0.000 2.120 63 N HA -0.084 4.656 4.740 -0.000 0.000 0.188 63 N C 1.547 177.128 175.510 0.118 0.000 1.024 63 N CA 1.307 54.414 53.050 0.096 0.000 0.852 63 N CB -0.634 37.904 38.487 0.086 0.000 1.003 63 N HN 0.365 nan 8.380 nan 0.000 0.424 64 F N 1.821 121.795 119.950 0.041 0.000 2.126 64 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 64 F C 2.315 178.148 175.800 0.055 0.000 1.096 64 F CA 1.173 59.204 58.000 0.051 0.000 1.255 64 F CB -0.338 38.713 39.000 0.085 0.000 0.997 64 F HN -0.088 nan 8.300 nan 0.000 0.479 65 S N 0.693 116.568 115.700 0.290 0.000 2.353 65 S HA -0.220 4.250 4.470 -0.000 0.000 0.222 65 S C 2.043 176.623 174.600 -0.034 0.000 1.035 65 S CA 1.567 59.888 58.200 0.201 0.000 1.025 65 S CB -0.383 62.965 63.200 0.245 0.000 0.902 65 S HN 0.401 nan 8.310 nan 0.000 0.440 66 R N 1.028 121.516 120.500 -0.020 0.000 2.070 66 R HA -0.079 4.261 4.340 -0.000 0.000 0.233 66 R C 2.574 178.786 176.300 -0.147 0.000 1.137 66 R CA 1.537 57.600 56.100 -0.062 0.000 0.945 66 R CB -0.589 29.697 30.300 -0.023 0.000 0.845 66 R HN 0.336 nan 8.270 nan 0.000 0.430 67 E N 0.611 120.706 120.200 -0.176 0.000 2.130 67 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 67 E C 1.353 177.739 176.600 -0.356 0.000 0.998 67 E CA 1.180 57.444 56.400 -0.227 0.000 0.806 67 E CB -0.370 29.205 29.700 -0.208 0.000 0.738 67 E HN 0.478 nan 8.360 nan 0.000 0.459 68 N N 0.039 118.401 118.700 -0.564 0.000 2.236 68 N HA 0.048 4.788 4.740 -0.000 0.000 0.196 68 N C -0.271 174.750 175.510 -0.815 0.000 1.114 68 N CA 0.080 52.643 53.050 -0.812 0.000 0.859 68 N CB 0.366 38.048 38.487 -1.341 0.000 0.982 68 N HN 0.234 nan 8.380 nan 0.000 0.493 69 N N 0.541 118.967 118.700 -0.457 0.000 2.740 69 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 69 N C -1.008 174.414 175.510 -0.146 0.000 1.062 69 N CA 0.899 53.800 53.050 -0.250 0.000 0.704 69 N CB -1.673 36.702 38.487 -0.187 0.000 0.968 69 N HN 0.327 nan 8.380 nan 0.000 0.547 70 F N 0.331 120.269 119.950 -0.021 0.000 2.470 70 F HA 0.553 5.080 4.527 -0.000 0.000 0.329 70 F C 1.151 176.970 175.800 0.032 0.000 1.072 70 F CA -1.044 56.970 58.000 0.023 0.000 0.989 70 F CB 1.131 40.176 39.000 0.075 0.000 1.193 70 F HN -0.070 nan 8.300 nan 0.000 0.481 71 K N 2.922 123.473 120.400 0.251 0.000 2.293 71 K HA 0.545 4.865 4.320 -0.000 0.000 0.267 71 K C -0.358 176.297 176.600 0.092 0.000 1.010 71 K CA -0.459 55.911 56.287 0.139 0.000 0.875 71 K CB 0.552 33.096 32.500 0.073 0.000 1.106 71 K HN 0.824 nan 8.250 nan 0.000 0.450 72 L N 0.534 121.812 121.223 0.093 0.000 2.529 72 L HA 0.093 4.433 4.340 -0.000 0.000 0.223 72 L C 0.591 177.447 176.870 -0.024 0.000 1.113 72 L CA -0.072 54.782 54.840 0.024 0.000 0.861 72 L CB 0.056 42.155 42.059 0.068 0.000 1.012 72 L HN 0.975 nan 8.230 nan 0.000 0.461 73 N N 1.173 119.869 118.700 -0.007 0.000 2.758 73 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 73 N C -0.464 175.070 175.510 0.040 0.000 1.076 73 N CA 0.405 53.443 53.050 -0.019 0.000 0.696 73 N CB -1.317 37.073 38.487 -0.162 0.000 0.979 73 N HN 0.299 nan 8.380 nan 0.000 0.550 74 I N 0.307 120.908 120.570 0.053 0.000 2.365 74 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 74 I C 0.522 176.682 176.117 0.071 0.000 1.004 74 I CA -0.312 61.027 61.300 0.065 0.000 1.311 74 I CB 1.398 39.426 38.000 0.047 0.000 1.401 74 I HN 0.086 nan 8.210 nan 0.000 0.491 75 S N 4.943 120.692 115.700 0.082 0.000 2.566 75 S HA 0.360 4.829 4.470 -0.000 0.000 0.298 75 S C -0.403 174.216 174.600 0.032 0.000 1.083 75 S CA -0.873 57.362 58.200 0.058 0.000 0.978 75 S CB 1.935 65.175 63.200 0.067 0.000 1.073 75 S HN 0.491 nan 8.310 nan 0.000 0.491 76 K N 0.976 121.384 120.400 0.014 0.000 2.448 76 K HA 0.467 4.787 4.320 -0.000 0.000 0.278 76 K C 0.285 176.875 176.600 -0.016 0.000 1.009 76 K CA 0.376 56.663 56.287 -0.001 0.000 0.995 76 K CB -0.053 32.444 32.500 -0.004 0.000 0.917 76 K HN 0.815 nan 8.250 nan 0.000 0.481 77 G N 2.110 110.898 108.800 -0.021 0.000 2.349 77 G HA2 0.125 4.084 3.960 -0.000 0.000 0.294 77 G HA3 0.125 4.084 3.960 -0.000 0.000 0.294 77 G C -2.042 172.837 174.900 -0.035 0.000 1.380 77 G CA -0.705 44.372 45.100 -0.039 0.000 0.811 77 G HN 0.570 nan 8.290 nan 0.000 0.519 78 D N 0.094 120.468 120.400 -0.044 0.000 2.408 78 D HA 0.339 4.979 4.640 -0.000 0.000 0.243 78 D C 1.763 178.039 176.300 -0.040 0.000 1.075 78 D CA -0.741 53.236 54.000 -0.039 0.000 0.832 78 D CB 1.519 42.296 40.800 -0.038 0.000 1.162 78 D HN 0.540 nan 8.370 nan 0.000 0.515 79 I N 1.156 121.703 120.570 -0.038 0.000 3.176 79 I HA -0.015 4.154 4.170 -0.000 0.000 0.275 79 I C 1.349 177.442 176.117 -0.040 0.000 1.298 79 I CA 0.321 61.597 61.300 -0.038 0.000 1.445 79 I CB 0.064 38.031 38.000 -0.055 0.000 1.075 79 I HN 0.088 nan 8.210 nan 0.000 0.482 80 R N 1.920 122.397 120.500 -0.039 0.000 2.276 80 R HA 0.128 4.468 4.340 -0.000 0.000 0.203 80 R C 0.618 176.898 176.300 -0.034 0.000 1.017 80 R CA 0.977 57.056 56.100 -0.035 0.000 1.010 80 R CB -0.114 30.169 30.300 -0.029 0.000 0.900 80 R HN 0.468 nan 8.270 nan 0.000 0.469 81 K N 1.284 121.659 120.400 -0.041 0.000 2.814 81 K HA 0.275 4.595 4.320 -0.000 0.000 0.205 81 K C -0.706 175.850 176.600 -0.074 0.000 1.093 81 K CA -0.369 55.888 56.287 -0.050 0.000 1.035 81 K CB 0.223 32.691 32.500 -0.052 0.000 1.220 81 K HN 0.010 nan 8.250 nan 0.000 0.576 82 L N 2.746 123.934 121.223 -0.058 0.000 2.410 82 L HA 0.274 4.614 4.340 -0.000 0.000 0.273 82 L C -1.134 175.602 176.870 -0.223 0.000 1.152 82 L CA -1.660 53.131 54.840 -0.081 0.000 0.855 82 L CB 1.535 43.641 42.059 0.078 0.000 1.129 82 L HN 0.484 nan 8.230 nan 0.000 0.463 83 P HA 0.127 nan 4.420 nan 0.000 0.243 83 P C -0.784 176.060 177.300 -0.760 0.000 1.668 83 P CA 0.145 62.895 63.100 -0.584 0.000 0.898 83 P CB -0.198 31.138 31.700 -0.607 0.000 1.637 84 F N -0.129 119.766 119.950 -0.091 0.000 2.561 84 F HA 0.437 4.964 4.527 -0.000 0.000 0.321 84 F C 1.167 176.909 175.800 -0.095 0.000 1.065 84 F CA -1.305 56.621 58.000 -0.124 0.000 0.934 84 F CB 1.441 40.330 39.000 -0.185 0.000 1.215 84 F HN -0.373 nan 8.300 nan 0.000 0.471 85 K N 0.567 121.028 120.400 0.103 0.000 2.219 85 K HA 0.142 4.462 4.320 -0.000 0.000 0.258 85 K C -0.882 175.733 176.600 0.025 0.000 1.008 85 K CA -0.692 55.616 56.287 0.035 0.000 0.928 85 K CB 0.326 32.836 32.500 0.016 0.000 0.983 85 K HN 0.477 nan 8.250 nan 0.000 0.484 86 D N 2.680 123.085 120.400 0.009 0.000 2.525 86 D HA -0.072 4.568 4.640 -0.000 0.000 0.235 86 D C -0.023 176.270 176.300 -0.011 0.000 1.137 86 D CA 0.842 54.843 54.000 0.001 0.000 0.868 86 D CB 0.199 40.999 40.800 0.001 0.000 1.180 86 D HN 0.472 nan 8.370 nan 0.000 0.465 87 E N -0.628 119.561 120.200 -0.019 0.000 2.360 87 E HA -0.203 4.147 4.350 -0.000 0.000 0.238 87 E C -0.276 176.289 176.600 -0.058 0.000 1.186 87 E CA 0.384 56.763 56.400 -0.034 0.000 0.719 87 E CB -1.434 28.254 29.700 -0.021 0.000 1.236 87 E HN 0.532 nan 8.360 nan 0.000 0.386 91 F N 1.715 121.718 119.950 0.088 0.000 2.578 91 F HA 0.814 5.341 4.527 -0.000 0.000 0.311 91 F C -0.578 175.304 175.800 0.137 0.000 1.094 91 F CA -1.008 57.093 58.000 0.167 0.000 0.923 91 F CB 1.766 40.851 39.000 0.141 0.000 1.230 91 F HN -0.120 nan 8.300 nan 0.000 0.450 92 V N 2.490 122.640 119.914 0.394 0.000 2.808 92 V HA 0.559 4.679 4.120 -0.000 0.000 0.308 92 V C -1.451 174.738 176.094 0.159 0.000 1.099 92 V CA -1.047 61.338 62.300 0.142 0.000 0.920 92 V CB 2.096 33.936 31.823 0.027 0.000 1.014 92 V HN 0.705 nan 8.190 nan 0.000 0.425 93 Y N 1.173 121.442 120.300 -0.050 0.000 2.524 93 Y HA 0.869 5.418 4.550 -0.000 0.000 0.347 93 Y C -0.429 175.402 175.900 -0.116 0.000 1.005 93 Y CA -1.188 56.807 58.100 -0.175 0.000 1.025 93 Y CB 2.307 40.594 38.460 -0.287 0.000 1.275 93 Y HN 0.468 nan 8.280 nan 0.000 0.460 94 S N 3.313 119.027 115.700 0.024 0.000 2.746 94 S HA 0.433 4.903 4.470 -0.000 0.000 0.273 94 S C -2.307 172.288 174.600 -0.009 0.000 1.172 94 S CA -0.378 57.791 58.200 -0.051 0.000 1.116 94 S CB 0.001 63.105 63.200 -0.159 0.000 1.057 94 S HN 0.684 nan 8.310 nan 0.000 0.483 95 Y N 2.764 123.055 120.300 -0.015 0.000 2.361 95 Y HA 0.519 5.069 4.550 -0.000 0.000 0.337 95 Y C 0.790 176.642 175.900 -0.081 0.000 0.965 95 Y CA 0.382 58.455 58.100 -0.045 0.000 1.091 95 Y CB 1.610 40.057 38.460 -0.021 0.000 1.182 95 Y HN 0.887 nan 8.280 nan 0.000 0.450 96 G N 3.113 111.677 108.800 -0.393 0.000 2.198 96 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 96 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 96 G C 0.434 174.985 174.900 -0.581 0.000 1.025 96 G CA 0.975 45.939 45.100 -0.226 0.000 0.769 96 G HN 0.747 nan 8.290 nan 0.000 0.507 97 T N -1.076 112.960 114.554 -0.864 0.000 3.313 97 T HA 0.262 4.612 4.350 -0.000 0.000 0.266 97 T C 2.208 176.429 174.700 -0.798 0.000 0.987 97 T CA 0.545 62.263 62.100 -0.637 0.000 1.086 97 T CB 0.035 68.740 68.868 -0.273 0.000 1.159 97 T HN 0.158 nan 8.240 nan 0.000 0.450 98 I N 2.364 122.501 120.570 -0.723 0.000 2.394 98 I HA -0.094 4.076 4.170 -0.000 0.000 0.251 98 I C 1.494 177.399 176.117 -0.353 0.000 1.136 98 I CA 1.406 62.435 61.300 -0.451 0.000 1.425 98 I CB 0.004 37.753 38.000 -0.418 0.000 1.079 98 I HN 0.329 nan 8.210 nan 0.000 0.425 99 F N -1.051 118.733 119.950 -0.278 0.000 2.816 99 F HA 0.182 4.709 4.527 0.000 0.000 0.302 99 F C 0.951 176.681 175.800 -0.117 0.000 1.178 99 F CA -0.443 57.443 58.000 -0.190 0.000 1.421 99 F CB -1.871 36.986 39.000 -0.238 0.000 1.114 99 F HN 0.052 nan 8.300 nan 0.000 0.573 103 K N 1.014 121.477 120.400 0.104 0.000 2.103 103 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 103 K C 1.540 178.210 176.600 0.117 0.000 1.048 103 K CA 1.929 58.298 56.287 0.138 0.000 0.930 103 K CB -0.073 32.512 32.500 0.142 0.000 0.716 103 K HN 0.515 nan 8.250 nan 0.000 0.444 104 N N 1.387 120.132 118.700 0.075 0.000 2.166 104 N HA -0.206 4.534 4.740 -0.000 0.000 0.186 104 N C 1.012 176.549 175.510 0.046 0.000 1.019 104 N CA 1.676 54.760 53.050 0.057 0.000 0.856 104 N CB -0.446 38.061 38.487 0.034 0.000 0.993 104 N HN 0.114 nan 8.380 nan 0.000 0.426 105 D N 0.636 121.058 120.400 0.037 0.000 2.149 105 D HA -0.010 4.630 4.640 -0.000 0.000 0.201 105 D C 2.162 178.462 176.300 0.001 0.000 0.972 105 D CA 0.475 54.484 54.000 0.015 0.000 0.835 105 D CB -0.160 40.647 40.800 0.012 0.000 0.966 105 D HN 0.099 nan 8.370 nan 0.000 0.476 106 V N 1.343 121.267 119.914 0.017 0.000 2.287 106 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 106 V C 2.489 178.540 176.094 -0.073 0.000 1.053 106 V CA 1.729 64.008 62.300 -0.034 0.000 1.027 106 V CB -0.435 31.406 31.823 0.029 0.000 0.646 106 V HN 0.197 nan 8.190 nan 0.000 0.447 107 K N -0.098 120.331 120.400 0.047 0.000 2.057 107 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 107 K C 2.149 178.756 176.600 0.012 0.000 1.049 107 K CA 1.915 58.256 56.287 0.089 0.000 0.931 107 K CB -0.158 32.437 32.500 0.159 0.000 0.714 107 K HN 0.568 nan 8.250 nan 0.000 0.440 108 E N -0.094 120.108 120.200 0.004 0.000 2.058 108 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 108 E C 1.946 178.526 176.600 -0.034 0.000 0.997 108 E CA 1.350 57.743 56.400 -0.012 0.000 0.801 108 E CB -0.140 29.554 29.700 -0.010 0.000 0.746 108 E HN 0.458 nan 8.360 nan 0.000 0.450 109 A N 0.911 123.698 122.820 -0.055 0.000 1.898 109 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 109 A C 2.146 179.674 177.584 -0.092 0.000 1.181 109 A CA 0.983 52.975 52.037 -0.075 0.000 0.620 109 A CB -0.490 18.452 19.000 -0.096 0.000 0.819 109 A HN 0.148 nan 8.150 nan 0.000 0.442 110 I N -0.175 120.317 120.570 -0.131 0.000 2.315 110 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 110 I C 1.723 177.792 176.117 -0.080 0.000 1.117 110 I CA 1.321 62.531 61.300 -0.149 0.000 1.404 110 I CB -0.495 37.337 38.000 -0.281 0.000 1.071 110 I HN 0.224 nan 8.210 nan 0.000 0.419 111 D N 0.775 121.146 120.400 -0.048 0.000 2.149 111 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 111 D C 2.163 178.452 176.300 -0.017 0.000 0.990 111 D CA 1.048 55.036 54.000 -0.021 0.000 0.839 111 D CB -0.150 40.646 40.800 -0.007 0.000 0.948 111 D HN 0.279 nan 8.370 nan 0.000 0.460 112 E N 0.288 120.474 120.200 -0.023 0.000 2.072 112 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 112 E C 2.497 179.093 176.600 -0.007 0.000 0.985 112 E CA 0.195 56.588 56.400 -0.012 0.000 0.801 112 E CB -0.164 29.527 29.700 -0.015 0.000 0.750 112 E HN 0.389 nan 8.360 nan 0.000 0.452 113 I N 1.163 121.719 120.570 -0.022 0.000 2.151 113 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 113 I C 2.359 178.476 176.117 0.001 0.000 1.080 113 I CA 1.429 62.720 61.300 -0.016 0.000 1.339 113 I CB -0.205 37.778 38.000 -0.029 0.000 1.039 113 I HN 0.038 nan 8.210 nan 0.000 0.409 114 K N 0.171 120.573 120.400 0.002 0.000 2.057 114 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 114 K C 2.263 178.873 176.600 0.017 0.000 1.049 114 K CA 1.259 57.557 56.287 0.019 0.000 0.931 114 K CB -0.250 32.261 32.500 0.017 0.000 0.714 114 K HN 0.221 nan 8.250 nan 0.000 0.440 115 R N 1.167 121.673 120.500 0.009 0.000 2.083 115 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 115 R C 2.155 178.459 176.300 0.005 0.000 1.137 115 R CA 1.913 58.019 56.100 0.009 0.000 0.951 115 R CB -0.178 30.127 30.300 0.007 0.000 0.851 115 R HN 0.227 nan 8.270 nan 0.000 0.434 116 V N -0.702 119.214 119.914 0.003 0.000 3.306 116 V HA 0.108 4.228 4.120 -0.000 0.000 0.264 116 V C 0.835 176.903 176.094 -0.043 0.000 1.149 116 V CA 0.087 62.380 62.300 -0.011 0.000 1.143 116 V CB -0.388 31.436 31.823 0.002 0.000 0.767 116 V HN 0.036 nan 8.190 nan 0.000 0.476 117 L N 2.153 123.361 121.223 -0.025 0.000 2.416 117 L HA 0.332 4.671 4.340 -0.000 0.000 0.272 117 L C 0.638 177.489 176.870 -0.032 0.000 1.161 117 L CA -0.075 54.747 54.840 -0.029 0.000 0.845 117 L CB 0.425 42.493 42.059 0.015 0.000 1.119 117 L HN 0.297 nan 8.230 nan 0.000 0.464 118 K N 5.401 125.763 120.400 -0.064 0.000 2.319 118 K HA 0.183 4.503 4.320 -0.000 0.000 0.265 118 K C -2.217 174.372 176.600 -0.018 0.000 1.000 118 K CA -1.385 54.870 56.287 -0.053 0.000 0.943 118 K CB -0.114 32.328 32.500 -0.095 0.000 0.950 118 K HN 0.447 nan 8.250 nan 0.000 0.485 119 P HA -0.073 nan 4.420 nan 0.000 0.262 119 P C 0.502 177.814 177.300 0.020 0.000 1.182 119 P CA 0.839 63.956 63.100 0.029 0.000 0.761 119 P CB 0.453 32.175 31.700 0.038 0.000 0.795 120 G N 1.873 110.693 108.800 0.034 0.000 2.179 120 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.260 120 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.260 120 G C 0.619 175.548 174.900 0.048 0.000 0.977 120 G CA -0.119 45.003 45.100 0.037 0.000 0.641 120 G HN 0.893 nan 8.290 nan 0.000 0.533 121 G N -0.501 108.313 108.800 0.023 0.000 2.539 121 G HA2 0.595 4.555 3.960 -0.000 0.000 0.258 121 G HA3 0.595 4.555 3.960 -0.000 0.000 0.258 121 G C 0.043 175.045 174.900 0.170 0.000 1.202 121 G CA -0.497 44.616 45.100 0.022 0.000 0.851 121 G HN 0.741 nan 8.290 nan 0.000 0.556 122 L N 0.552 121.992 121.223 0.360 0.000 2.329 122 L HA 0.676 5.016 4.340 -0.000 0.000 0.279 122 L C 0.358 177.538 176.870 0.517 0.000 1.014 122 L CA -0.943 54.176 54.840 0.464 0.000 0.814 122 L CB 2.009 44.424 42.059 0.592 0.000 1.257 122 L HN 0.597 nan 8.230 nan 0.000 0.424 123 A N 1.849 124.870 122.820 0.335 0.000 2.342 123 A HA 0.629 4.949 4.320 -0.000 0.000 0.323 123 A C -0.994 176.557 177.584 -0.054 0.000 1.125 123 A CA -0.461 51.688 52.037 0.186 0.000 0.785 123 A CB 1.610 20.722 19.000 0.186 0.000 1.221 123 A HN 0.800 nan 8.150 nan 0.000 0.463 124 C N 3.909 122.952 119.300 -0.429 0.000 2.340 124 C HA 0.830 5.289 4.460 -0.000 0.000 0.323 124 C C -0.855 174.052 174.990 -0.139 0.000 1.260 124 C CA -0.452 58.258 59.018 -0.513 0.000 1.464 124 C CB -1.414 25.529 27.740 -1.328 0.000 2.156 124 C HN 0.673 nan 8.230 nan 0.000 0.476 125 I N 7.209 127.794 120.570 0.025 0.000 2.656 125 I HA 0.472 4.642 4.170 -0.000 0.000 0.292 125 I C -0.995 175.097 176.117 -0.041 0.000 1.144 125 I CA -0.358 60.923 61.300 -0.031 0.000 1.038 125 I CB 2.176 40.176 38.000 0.001 0.000 1.244 125 I HN 0.800 nan 8.210 nan 0.000 0.420 126 N N 4.642 123.143 118.700 -0.332 0.000 2.380 126 N HA 0.627 5.366 4.740 -0.000 0.000 0.290 126 N C -1.723 173.565 175.510 -0.371 0.000 1.236 126 N CA -0.520 52.386 53.050 -0.241 0.000 0.780 126 N CB 2.106 40.370 38.487 -0.372 0.000 1.438 126 N HN 0.328 nan 8.380 nan 0.000 0.491 127 F N -0.648 119.408 119.950 0.178 0.000 2.588 127 F HA 0.474 5.001 4.527 -0.000 0.000 0.310 127 F C 0.080 175.797 175.800 -0.138 0.000 1.082 127 F CA -0.914 57.167 58.000 0.136 0.000 0.929 127 F CB 1.715 40.821 39.000 0.175 0.000 1.254 127 F HN 0.194 nan 8.300 nan 0.000 0.455 128 L N 2.118 123.107 121.223 -0.391 0.000 2.416 128 L HA 0.399 4.738 4.340 -0.000 0.000 0.272 128 L C 0.605 177.389 176.870 -0.143 0.000 1.161 128 L CA -0.153 54.357 54.840 -0.549 0.000 0.845 128 L CB 0.990 42.475 42.059 -0.958 0.000 1.119 128 L HN 0.834 nan 8.230 nan 0.000 0.464 129 T N -2.728 111.755 114.554 -0.119 0.000 2.948 129 T HA 0.218 4.568 4.350 -0.000 0.000 0.285 129 T C 1.100 175.751 174.700 -0.082 0.000 1.019 129 T CA -0.125 61.942 62.100 -0.055 0.000 1.013 129 T CB 1.464 70.284 68.868 -0.079 0.000 1.117 129 T HN 0.692 nan 8.240 nan 0.000 0.533 130 T N -1.592 112.792 114.554 -0.284 0.000 3.098 130 T HA 0.033 4.383 4.350 -0.000 0.000 0.266 130 T C 1.298 175.792 174.700 -0.343 0.000 1.145 130 T CA 0.508 62.195 62.100 -0.689 0.000 1.092 130 T CB -0.437 67.959 68.868 -0.787 0.000 0.908 130 T HN 0.702 nan 8.240 nan 0.000 0.526 131 K N 1.129 121.416 120.400 -0.187 0.000 2.418 131 K HA 0.078 4.397 4.320 -0.000 0.000 0.195 131 K C 0.834 177.371 176.600 -0.104 0.000 1.035 131 K CA 0.019 56.236 56.287 -0.116 0.000 1.003 131 K CB 0.059 32.503 32.500 -0.094 0.000 0.793 131 K HN 0.484 nan 8.250 nan 0.000 0.494 132 D N 1.914 122.243 120.400 -0.118 0.000 2.455 132 D HA -0.093 4.547 4.640 -0.000 0.000 0.241 132 D C 0.644 176.901 176.300 -0.071 0.000 1.138 132 D CA 0.398 54.332 54.000 -0.109 0.000 0.877 132 D CB 1.073 41.830 40.800 -0.072 0.000 1.187 132 D HN 0.130 nan 8.370 nan 0.000 0.451 133 E N 2.701 122.862 120.200 -0.065 0.000 2.219 133 E HA -0.211 4.139 4.350 -0.000 0.000 0.198 133 E C 1.362 177.911 176.600 -0.085 0.000 0.998 133 E CA 1.163 57.529 56.400 -0.057 0.000 0.818 133 E CB 0.294 29.973 29.700 -0.035 0.000 0.741 133 E HN 0.404 nan 8.360 nan 0.000 0.477 134 R N -0.871 119.582 120.500 -0.078 0.000 2.334 134 R HA 0.028 4.367 4.340 -0.000 0.000 0.216 134 R C -0.103 175.951 176.300 -0.409 0.000 0.905 134 R CA -0.337 55.696 56.100 -0.112 0.000 1.064 134 R CB 0.134 30.482 30.300 0.080 0.000 1.046 134 R HN 0.140 nan 8.270 nan 0.000 0.508 135 Y N 2.675 122.524 120.300 -0.752 0.000 2.810 135 Y HA -0.191 4.359 4.550 -0.000 0.000 0.332 135 Y C 0.735 176.100 175.900 -0.891 0.000 1.243 135 Y CA 0.028 57.389 58.100 -1.233 0.000 1.537 135 Y CB 0.062 38.054 38.460 -0.780 0.000 1.265 135 Y HN 0.193 nan 8.280 nan 0.000 0.572 136 N N 2.108 119.635 118.700 -1.955 0.000 2.741 136 N HA -0.232 4.508 4.740 -0.000 0.000 0.251 136 N C -0.956 174.023 175.510 -0.885 0.000 1.112 136 N CA 1.118 53.269 53.050 -1.498 0.000 0.750 136 N CB -0.424 37.482 38.487 -0.968 0.000 1.119 136 N HN 0.532 nan 8.380 nan 0.000 0.561 137 K N 0.458 120.366 120.400 -0.819 0.000 2.185 137 K HA 0.691 5.011 4.320 -0.000 0.000 0.240 137 K C 1.201 177.673 176.600 -0.214 0.000 0.983 137 K CA 0.289 56.358 56.287 -0.364 0.000 0.873 137 K CB 1.149 33.520 32.500 -0.215 0.000 1.118 137 K HN 0.234 nan 8.250 nan 0.000 0.441 138 G N 1.114 109.891 108.800 -0.038 0.000 2.553 138 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.242 138 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.242 138 G C -0.804 174.197 174.900 0.169 0.000 1.277 138 G CA -0.133 45.013 45.100 0.077 0.000 0.910 138 G HN 0.636 nan 8.290 nan 0.000 0.576 139 E N 0.501 120.824 120.200 0.205 0.000 2.081 139 E HA 0.433 4.783 4.350 -0.000 0.000 0.281 139 E C 0.384 177.096 176.600 0.187 0.000 0.986 139 E CA -0.591 55.906 56.400 0.162 0.000 0.796 139 E CB 0.409 30.164 29.700 0.092 0.000 1.085 139 E HN 0.544 nan 8.360 nan 0.000 0.398 140 K N 5.246 125.731 120.400 0.142 0.000 2.379 140 K HA 0.085 4.405 4.320 -0.000 0.000 0.284 140 K C 0.795 177.311 176.600 -0.140 0.000 1.044 140 K CA 0.062 56.261 56.287 -0.147 0.000 0.974 140 K CB 0.363 32.786 32.500 -0.129 0.000 0.962 140 K HN 0.678 nan 8.250 nan 0.000 0.474 141 I N 0.388 120.835 120.570 -0.205 0.000 4.154 141 I HA 0.431 4.600 4.170 -0.000 0.000 0.334 141 I C 0.407 176.455 176.117 -0.115 0.000 1.371 141 I CA -0.567 60.669 61.300 -0.107 0.000 1.110 141 I CB 0.951 38.921 38.000 -0.049 0.000 1.085 141 I HN 0.621 nan 8.210 nan 0.000 0.398 142 G N 0.537 109.226 108.800 -0.186 0.000 2.328 142 G HA2 0.169 4.129 3.960 -0.000 0.000 0.295 142 G HA3 0.169 4.129 3.960 -0.000 0.000 0.295 142 G C -1.727 173.074 174.900 -0.165 0.000 1.413 142 G CA -0.517 44.508 45.100 -0.125 0.000 0.817 142 G HN -0.056 nan 8.290 nan 0.000 0.546 143 E N -0.434 119.723 120.200 -0.071 0.000 2.351 143 E HA 0.428 4.778 4.350 -0.000 0.000 0.266 143 E C 1.519 178.135 176.600 0.027 0.000 1.031 143 E CA 1.168 57.553 56.400 -0.025 0.000 0.911 143 E CB 0.364 30.074 29.700 0.017 0.000 0.986 143 E HN 2.554 nan 8.360 nan 0.000 0.446 144 G N 3.975 112.832 108.800 0.095 0.000 2.203 144 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.263 144 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.263 144 G C -0.034 175.046 174.900 0.300 0.000 1.012 144 G CA 0.814 46.122 45.100 0.348 0.000 0.749 144 G HN 0.615 nan 8.290 nan 0.000 0.512 145 E N -1.090 119.008 120.200 -0.171 0.000 2.224 145 E HA 0.663 5.013 4.350 -0.000 0.000 0.265 145 E C -0.867 175.442 176.600 -0.486 0.000 0.878 145 E CA -0.695 55.656 56.400 -0.082 0.000 0.759 145 E CB 1.342 31.017 29.700 -0.041 0.000 1.164 145 E HN 0.182 nan 8.360 nan 0.000 0.414 146 F N 1.735 121.835 119.950 0.250 0.000 2.565 146 F HA 0.391 4.918 4.527 -0.000 0.000 0.313 146 F C -0.678 175.204 175.800 0.137 0.000 1.091 146 F CA -1.146 56.963 58.000 0.182 0.000 0.915 146 F CB 1.286 40.413 39.000 0.212 0.000 1.208 146 F HN 0.269 nan 8.300 nan 0.000 0.453 147 L N 3.406 124.766 121.223 0.228 0.000 2.265 147 L HA 0.490 4.830 4.340 -0.000 0.000 0.289 147 L C -0.859 176.087 176.870 0.126 0.000 1.033 147 L CA -0.024 54.892 54.840 0.127 0.000 0.814 147 L CB 0.820 42.921 42.059 0.070 0.000 1.203 147 L HN 0.626 nan 8.230 nan 0.000 0.423 148 Q N 4.644 124.488 119.800 0.074 0.000 2.377 148 Q HA 0.505 4.844 4.340 -0.000 0.000 0.271 148 Q C -1.190 174.821 176.000 0.018 0.000 1.077 148 Q CA -0.879 54.963 55.803 0.064 0.000 0.820 148 Q CB 2.673 31.474 28.738 0.104 0.000 1.347 148 Q HN 0.565 nan 8.270 nan 0.000 0.444 149 L N 2.115 123.356 121.223 0.030 0.000 2.315 149 L HA 0.276 4.616 4.340 -0.000 0.000 0.283 149 L C -0.104 176.786 176.870 0.034 0.000 1.089 149 L CA 0.275 55.128 54.840 0.022 0.000 0.833 149 L CB 0.453 42.526 42.059 0.023 0.000 1.170 149 L HN 0.621 nan 8.230 nan 0.000 0.442 150 E N 4.611 124.826 120.200 0.026 0.000 2.241 150 E HA 0.309 4.659 4.350 -0.000 0.000 0.263 150 E C -0.522 176.101 176.600 0.039 0.000 0.882 150 E CA -0.719 55.713 56.400 0.053 0.000 0.769 150 E CB 0.934 30.683 29.700 0.080 0.000 1.185 150 E HN 0.438 nan 8.360 nan 0.000 0.415 151 R N 2.763 123.290 120.500 0.045 0.000 3.405 151 R HA -0.268 4.072 4.340 -0.000 0.000 0.258 151 R C 0.693 177.006 176.300 0.022 0.000 1.030 151 R CA 0.757 56.879 56.100 0.036 0.000 0.691 151 R CB -1.912 28.412 30.300 0.040 0.000 1.093 151 R HN 1.025 nan 8.270 nan 0.000 0.448 152 G N -0.993 107.819 108.800 0.020 0.000 2.176 152 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.253 152 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.253 152 G C -0.095 174.809 174.900 0.006 0.000 0.979 152 G CA 0.652 45.760 45.100 0.013 0.000 0.641 152 G HN 0.500 nan 8.290 nan 0.000 0.530 153 E N -0.285 119.916 120.200 0.001 0.000 2.367 153 E HA 0.450 4.800 4.350 -0.000 0.000 0.273 153 E C -0.537 176.053 176.600 -0.018 0.000 0.903 153 E CA -1.047 55.347 56.400 -0.010 0.000 0.764 153 E CB 1.613 31.302 29.700 -0.019 0.000 1.252 153 E HN 0.208 nan 8.360 nan 0.000 0.446 154 K N 1.389 121.777 120.400 -0.021 0.000 2.339 154 K HA 0.304 4.624 4.320 -0.000 0.000 0.286 154 K C -0.299 176.268 176.600 -0.055 0.000 1.050 154 K CA -0.338 55.934 56.287 -0.025 0.000 0.956 154 K CB 0.773 33.266 32.500 -0.012 0.000 0.990 154 K HN 0.289 nan 8.250 nan 0.000 0.475 155 V N 0.781 120.643 119.914 -0.086 0.000 2.789 155 V HA 0.513 4.633 4.120 -0.000 0.000 0.311 155 V C -0.344 175.666 176.094 -0.140 0.000 1.073 155 V CA -1.156 61.055 62.300 -0.148 0.000 0.921 155 V CB 1.420 33.091 31.823 -0.254 0.000 1.009 155 V HN 0.595 nan 8.190 nan 0.000 0.426 156 I N 3.654 124.193 120.570 -0.050 0.000 2.395 156 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 156 I C -0.072 176.124 176.117 0.132 0.000 1.023 156 I CA 0.043 61.375 61.300 0.053 0.000 1.350 156 I CB 0.562 38.615 38.000 0.088 0.000 1.409 156 I HN 0.731 nan 8.210 nan 0.000 0.507 157 H N 3.471 122.706 119.070 0.276 0.000 2.547 157 H HA 0.372 4.927 4.556 -0.000 0.000 0.342 157 H C -0.550 174.879 175.328 0.169 0.000 1.048 157 H CA -0.832 55.339 56.048 0.204 0.000 1.204 157 H CB 1.664 31.524 29.762 0.164 0.000 1.493 157 H HN 0.613 nan 8.280 nan 0.000 0.511 158 S N 2.786 118.590 115.700 0.173 0.000 2.509 158 S HA 0.507 4.977 4.470 -0.000 0.000 0.297 158 S C -1.115 173.432 174.600 -0.089 0.000 1.118 158 S CA -0.808 57.498 58.200 0.176 0.000 1.074 158 S CB 1.173 64.496 63.200 0.206 0.000 1.038 158 S HN 0.435 nan 8.310 nan 0.000 0.498 159 Y N 0.353 120.830 120.300 0.295 0.000 2.462 159 Y HA 0.636 5.186 4.550 0.000 0.000 0.346 159 Y C 0.067 176.031 175.900 0.107 0.000 0.976 159 Y CA -1.086 57.118 58.100 0.173 0.000 1.044 159 Y CB 2.152 40.749 38.460 0.228 0.000 1.230 159 Y HN 0.773 nan 8.280 nan 0.000 0.455 160 V N -0.681 119.324 119.914 0.151 0.000 2.914 160 V HA 0.835 4.955 4.120 -0.000 0.000 0.314 160 V C -0.134 175.942 176.094 -0.029 0.000 1.084 160 V CA -1.040 61.294 62.300 0.057 0.000 0.963 160 V CB 1.496 33.330 31.823 0.018 0.000 1.025 160 V HN 0.820 nan 8.190 nan 0.000 0.432 161 S N 3.030 118.700 115.700 -0.051 0.000 2.632 161 S HA 0.456 4.926 4.470 -0.000 0.000 0.267 161 S C 0.959 175.534 174.600 -0.041 0.000 1.276 161 S CA -0.551 57.609 58.200 -0.065 0.000 0.998 161 S CB 0.931 64.097 63.200 -0.058 0.000 0.953 161 S HN 0.814 nan 8.310 nan 0.000 0.547 162 L N 0.513 121.721 121.223 -0.026 0.000 2.083 162 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 162 L C 2.923 179.803 176.870 0.017 0.000 1.083 162 L CA 1.866 56.713 54.840 0.012 0.000 0.752 162 L CB -0.712 41.348 42.059 0.002 0.000 0.899 162 L HN 0.920 nan 8.230 nan 0.000 0.433 163 E N 0.558 120.751 120.200 -0.012 0.000 2.085 163 E HA -0.303 4.047 4.350 -0.000 0.000 0.194 163 E C 2.099 178.664 176.600 -0.059 0.000 0.994 163 E CA 1.618 58.005 56.400 -0.021 0.000 0.801 163 E CB 0.045 29.728 29.700 -0.028 0.000 0.743 163 E HN 0.463 nan 8.360 nan 0.000 0.453 164 E N -0.244 119.906 120.200 -0.084 0.000 2.051 164 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 164 E C 1.960 178.412 176.600 -0.247 0.000 0.991 164 E CA 1.018 57.325 56.400 -0.156 0.000 0.799 164 E CB -0.167 29.464 29.700 -0.114 0.000 0.748 164 E HN 0.335 nan 8.360 nan 0.000 0.449 165 A N 1.312 124.023 122.820 -0.182 0.000 1.933 165 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 165 A C 1.788 179.289 177.584 -0.139 0.000 1.175 165 A CA 1.779 53.652 52.037 -0.273 0.000 0.628 165 A CB -0.535 18.319 19.000 -0.243 0.000 0.814 165 A HN 0.283 nan 8.150 nan 0.000 0.444 166 D N -0.020 120.398 120.400 0.030 0.000 2.190 166 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 166 D C 1.792 178.111 176.300 0.031 0.000 0.992 166 D CA 1.339 55.416 54.000 0.128 0.000 0.854 166 D CB -0.260 40.617 40.800 0.128 0.000 0.936 166 D HN 0.523 nan 8.370 nan 0.000 0.462 167 K N -0.330 119.991 120.400 -0.133 0.000 2.209 167 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 167 K C 1.863 178.306 176.600 -0.263 0.000 1.048 167 K CA 0.669 56.833 56.287 -0.204 0.000 0.940 167 K CB -0.159 32.162 32.500 -0.298 0.000 0.729 167 K HN 0.239 nan 8.250 nan 0.000 0.451 168 Y N -0.779 119.331 120.300 -0.317 0.000 2.497 168 Y HA -0.118 4.432 4.550 -0.000 0.000 0.292 168 Y C 1.036 176.454 175.900 -0.803 0.000 1.137 168 Y CA 0.893 58.641 58.100 -0.587 0.000 1.285 168 Y CB 0.000 37.968 38.460 -0.819 0.000 0.991 168 Y HN -0.007 nan 8.280 nan 0.000 0.556 169 F N -0.853 119.097 119.950 0.000 0.000 2.724 169 F HA 0.205 4.731 4.527 -0.000 0.000 0.310 169 F C 1.685 177.522 175.800 0.062 0.000 1.107 169 F CA -0.629 57.381 58.000 0.017 0.000 1.218 169 F CB -0.108 38.865 39.000 -0.045 0.000 1.042 169 F HN -0.083 nan 8.300 nan 0.000 0.540 170 K N -0.470 120.016 120.400 0.143 0.000 2.283 170 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 170 K C -0.201 176.500 176.600 0.168 0.000 1.048 170 K CA 1.132 57.498 56.287 0.133 0.000 0.948 170 K CB -0.009 32.523 32.500 0.054 0.000 0.742 170 K HN 0.083 nan 8.250 nan 0.000 0.458 174 V N 7.040 126.991 119.914 0.062 0.000 2.415 174 V HA 0.103 4.223 4.120 -0.000 0.000 0.267 174 V C 1.471 177.595 176.094 0.049 0.000 1.042 174 V CA -0.002 62.331 62.300 0.055 0.000 1.000 174 V CB 0.396 32.273 31.823 0.089 0.000 1.015 174 V HN 0.746 nan 8.190 nan 0.000 0.478 175 L N 4.580 125.831 121.223 0.046 0.000 2.209 175 L HA 0.265 4.605 4.340 -0.000 0.000 0.207 175 L C 0.472 177.434 176.870 0.153 0.000 1.094 175 L CA 1.178 56.075 54.840 0.095 0.000 0.790 175 L CB 0.005 42.110 42.059 0.077 0.000 0.932 175 L HN 0.569 nan 8.230 nan 0.000 0.447 176 F N 0.620 120.509 119.950 -0.101 0.000 2.605 176 F HA 0.445 4.972 4.527 -0.000 0.000 0.320 176 F C -0.710 174.981 175.800 -0.182 0.000 1.159 176 F CA -0.911 57.024 58.000 -0.109 0.000 0.999 176 F CB 1.296 40.207 39.000 -0.149 0.000 1.258 176 F HN -0.309 nan 8.300 nan 0.000 0.464 177 K N 5.415 125.396 120.400 -0.698 0.000 2.507 177 K HA 0.399 4.718 4.320 -0.000 0.000 0.251 177 K C -1.854 174.246 176.600 -0.834 0.000 0.943 177 K CA -0.483 55.355 56.287 -0.748 0.000 0.794 177 K CB 1.972 34.092 32.500 -0.635 0.000 1.188 177 K HN 0.833 nan 8.250 nan 0.000 0.428 178 E N 3.671 123.502 120.200 -0.616 0.000 2.244 178 E HA 0.130 4.480 4.350 -0.000 0.000 0.260 178 E C -1.738 174.750 176.600 -0.186 0.000 0.884 178 E CA -0.707 55.471 56.400 -0.369 0.000 0.777 178 E CB 1.406 31.006 29.700 -0.167 0.000 1.197 178 E HN 0.569 nan 8.360 nan 0.000 0.416 179 D N 3.788 124.096 120.400 -0.153 0.000 2.249 179 D HA 0.210 4.850 4.640 -0.000 0.000 0.246 179 D C -0.848 175.438 176.300 -0.024 0.000 1.114 179 D CA -0.286 53.669 54.000 -0.074 0.000 0.854 179 D CB 0.521 41.273 40.800 -0.081 0.000 1.132 179 D HN 0.427 nan 8.370 nan 0.000 0.461 180 R N 1.482 121.998 120.500 0.027 0.000 2.725 180 R HA 0.716 5.055 4.340 -0.000 0.000 0.277 180 R C -1.759 174.567 176.300 0.043 0.000 0.987 180 R CA -1.051 55.078 56.100 0.049 0.000 0.901 180 R CB 1.246 31.603 30.300 0.095 0.000 1.207 180 R HN 0.148 nan 8.270 nan 0.000 0.463 181 V N 2.313 122.245 119.914 0.029 0.000 2.443 181 V HA 0.340 4.460 4.120 -0.000 0.000 0.293 181 V C -0.440 175.675 176.094 0.036 0.000 1.021 181 V CA -0.798 61.508 62.300 0.011 0.000 0.848 181 V CB 1.772 33.589 31.823 -0.010 0.000 0.998 181 V HN 0.564 nan 8.190 nan 0.000 0.424 182 V N 4.464 124.409 119.914 0.053 0.000 2.483 182 V HA 0.505 4.625 4.120 -0.000 0.000 0.295 182 V C -0.182 175.939 176.094 0.046 0.000 1.035 182 V CA -0.596 61.746 62.300 0.069 0.000 0.896 182 V CB 1.947 33.845 31.823 0.125 0.000 0.986 182 V HN 0.928 nan 8.190 nan 0.000 0.447 183 E N 4.786 125.010 120.200 0.040 0.000 2.185 183 E HA 0.591 4.941 4.350 -0.000 0.000 0.261 183 E C -0.587 176.036 176.600 0.037 0.000 0.879 183 E CA -0.641 55.778 56.400 0.031 0.000 0.756 183 E CB 1.697 31.409 29.700 0.020 0.000 1.152 183 E HN 0.722 nan 8.360 nan 0.000 0.416 184 R N 2.677 123.203 120.500 0.042 0.000 2.771 184 R HA 0.516 4.856 4.340 -0.000 0.000 0.274 184 R C -0.960 175.364 176.300 0.040 0.000 0.987 184 R CA -0.865 55.261 56.100 0.045 0.000 0.908 184 R CB 1.015 31.350 30.300 0.058 0.000 1.213 184 R HN 0.359 nan 8.270 nan 0.000 0.468 185 I N 2.588 123.179 120.570 0.036 0.000 2.308 185 I HA 0.109 4.279 4.170 -0.000 0.000 0.293 185 I C -0.382 175.758 176.117 0.038 0.000 1.078 185 I CA -0.373 60.947 61.300 0.033 0.000 1.292 185 I CB 0.582 38.598 38.000 0.027 0.000 1.423 185 I HN 0.541 nan 8.210 nan 0.000 0.493 186 N N 6.087 124.812 118.700 0.041 0.000 2.444 186 N HA 0.158 4.898 4.740 -0.000 0.000 0.262 186 N C -0.874 174.660 175.510 0.040 0.000 0.974 186 N CA -0.218 52.859 53.050 0.046 0.000 0.933 186 N CB 0.612 39.133 38.487 0.057 0.000 1.137 186 N HN 0.345 nan 8.380 nan 0.000 0.498 187 D N 3.537 123.960 120.400 0.037 0.000 2.812 187 D HA -0.158 4.482 4.640 -0.000 0.000 0.237 187 D C 1.038 177.355 176.300 0.028 0.000 1.162 187 D CA 1.600 55.620 54.000 0.033 0.000 0.740 187 D CB -1.233 39.588 40.800 0.035 0.000 1.000 187 D HN 0.971 nan 8.370 nan 0.000 0.416 188 G N -1.259 107.556 108.800 0.025 0.000 2.304 188 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.252 188 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.252 188 G C 0.301 175.214 174.900 0.021 0.000 1.014 188 G CA 0.525 45.638 45.100 0.021 0.000 0.619 188 G HN 0.517 nan 8.290 nan 0.000 0.525 189 L N -0.247 120.990 121.223 0.023 0.000 2.370 189 L HA 0.609 4.949 4.340 -0.000 0.000 0.266 189 L C 0.023 176.908 176.870 0.024 0.000 1.002 189 L CA -1.226 53.627 54.840 0.022 0.000 0.818 189 L CB 2.062 44.133 42.059 0.020 0.000 1.325 189 L HN -0.025 nan 8.230 nan 0.000 0.418 190 K N 2.934 123.347 120.400 0.021 0.000 2.379 190 K HA 0.435 4.755 4.320 -0.000 0.000 0.284 190 K C -0.669 175.943 176.600 0.021 0.000 1.044 190 K CA 0.205 56.505 56.287 0.021 0.000 0.974 190 K CB 0.428 32.938 32.500 0.016 0.000 0.962 190 K HN 0.445 nan 8.250 nan 0.000 0.474 191 I N -0.891 119.695 120.570 0.027 0.000 2.689 191 I HA 0.497 4.667 4.170 -0.000 0.000 0.299 191 I C -0.957 175.173 176.117 0.021 0.000 1.059 191 I CA -1.064 60.251 61.300 0.025 0.000 1.055 191 I CB 2.166 40.189 38.000 0.038 0.000 1.243 191 I HN 0.326 nan 8.210 nan 0.000 0.425 192 K N 4.736 125.139 120.400 0.005 0.000 2.307 192 K HA 0.499 4.819 4.320 -0.000 0.000 0.263 192 K C -1.100 175.480 176.600 -0.034 0.000 0.973 192 K CA -0.379 55.904 56.287 -0.008 0.000 0.846 192 K CB 1.373 33.863 32.500 -0.017 0.000 1.100 192 K HN 0.776 nan 8.250 nan 0.000 0.438 193 Q N 1.720 121.495 119.800 -0.042 0.000 2.345 193 Q HA 0.523 4.863 4.340 -0.000 0.000 0.268 193 Q C -0.637 175.226 176.000 -0.229 0.000 1.054 193 Q CA -1.341 54.372 55.803 -0.150 0.000 0.835 193 Q CB 2.306 31.011 28.738 -0.054 0.000 1.339 193 Q HN 0.770 nan 8.270 nan 0.000 0.447 194 G N 1.555 110.082 108.800 -0.455 0.000 2.626 194 G HA2 0.605 4.565 3.960 -0.000 0.000 0.304 194 G HA3 0.605 4.565 3.960 -0.000 0.000 0.304 194 G C -1.632 172.904 174.900 -0.607 0.000 1.385 194 G CA -0.103 44.778 45.100 -0.365 0.000 0.957 194 G HN 0.366 nan 8.290 nan 0.000 0.504 195 Y N 0.651 120.909 120.300 -0.070 0.000 2.545 195 Y HA 0.654 5.204 4.550 0.000 0.000 0.348 195 Y C -0.287 175.605 175.900 -0.013 0.000 1.002 195 Y CA -1.101 56.952 58.100 -0.078 0.000 1.039 195 Y CB 2.821 41.231 38.460 -0.084 0.000 1.271 195 Y HN 0.458 nan 8.280 nan 0.000 0.467 196 V N 3.151 123.201 119.914 0.225 0.000 2.487 196 V HA 0.559 4.679 4.120 -0.000 0.000 0.298 196 V C -1.532 174.712 176.094 0.250 0.000 1.028 196 V CA -0.445 61.949 62.300 0.157 0.000 0.860 196 V CB 1.451 33.341 31.823 0.112 0.000 0.991 196 V HN 0.774 nan 8.190 nan 0.000 0.427 197 D N 5.400 125.850 120.400 0.084 0.000 2.256 197 D HA 0.537 5.177 4.640 -0.000 0.000 0.246 197 D C -1.318 174.963 176.300 -0.032 0.000 1.042 197 D CA 0.337 54.433 54.000 0.160 0.000 0.841 197 D CB 1.603 42.560 40.800 0.262 0.000 1.223 197 D HN 0.511 nan 8.370 nan 0.000 0.470 198 Y N 0.518 120.853 120.300 0.058 0.000 2.425 198 Y HA 0.536 5.085 4.550 -0.000 0.000 0.344 198 Y C -0.058 175.769 175.900 -0.122 0.000 0.969 198 Y CA -0.855 57.153 58.100 -0.153 0.000 1.052 198 Y CB 1.678 39.739 38.460 -0.666 0.000 1.215 198 Y HN 0.155 nan 8.280 nan 0.000 0.451 199 I N 3.130 123.726 120.570 0.043 0.000 2.418 199 I HA 0.749 4.919 4.170 -0.000 0.000 0.287 199 I C -0.545 175.555 176.117 -0.028 0.000 1.008 199 I CA -0.608 60.663 61.300 -0.047 0.000 1.104 199 I CB 1.370 39.239 38.000 -0.218 0.000 1.264 199 I HN 0.693 nan 8.210 nan 0.000 0.438 200 A N 5.370 128.209 122.820 0.031 0.000 2.454 200 A HA 0.721 5.041 4.320 -0.000 0.000 0.302 200 A C -1.097 176.549 177.584 0.104 0.000 1.079 200 A CA -0.580 51.496 52.037 0.064 0.000 0.731 200 A CB 1.998 21.075 19.000 0.129 0.000 1.299 200 A HN 0.710 nan 8.150 nan 0.000 0.413 201 E N 1.048 121.267 120.200 0.031 0.000 2.183 201 E HA 0.405 4.754 4.350 -0.000 0.000 0.271 201 E C -0.661 175.881 176.600 -0.097 0.000 0.919 201 E CA -0.650 55.753 56.400 0.005 0.000 0.781 201 E CB 1.162 30.849 29.700 -0.022 0.000 1.140 201 E HN 0.553 nan 8.360 nan 0.000 0.402 202 K N 4.209 124.597 120.400 -0.020 0.000 2.339 202 K HA 0.133 4.453 4.320 -0.000 0.000 0.286 202 K C -0.841 175.745 176.600 -0.025 0.000 1.050 202 K CA -0.424 55.861 56.287 -0.003 0.000 0.956 202 K CB 0.353 32.886 32.500 0.055 0.000 0.990 202 K HN 0.306 nan 8.250 nan 0.000 0.475 203 F N 1.617 121.613 119.950 0.077 0.000 2.545 203 F HA 0.018 4.544 4.527 -0.000 0.000 0.348 203 F C 0.992 176.820 175.800 0.048 0.000 1.163 203 F CA 0.409 58.446 58.000 0.063 0.000 1.331 203 F CB 0.889 39.923 39.000 0.057 0.000 1.138 203 F HN 0.405 nan 8.300 nan 0.000 0.602 204 S N 1.662 117.535 115.700 0.288 0.000 2.541 204 S HA 0.485 4.955 4.470 -0.000 0.000 0.283 204 S C -0.472 174.208 174.600 0.133 0.000 1.196 204 S CA -0.946 57.350 58.200 0.159 0.000 1.062 204 S CB 1.092 64.364 63.200 0.120 0.000 1.009 204 S HN 0.365 nan 8.310 nan 0.000 0.502 205 K N 1.714 122.163 120.400 0.083 0.000 2.270 205 K HA 0.659 4.979 4.320 -0.000 0.000 0.255 205 K C -0.688 175.931 176.600 0.031 0.000 0.936 205 K CA -0.541 55.773 56.287 0.046 0.000 0.809 205 K CB 1.714 34.237 32.500 0.038 0.000 1.131 205 K HN 0.739 nan 8.250 nan 0.000 0.427 206 S N 1.744 117.454 115.700 0.016 0.000 2.638 206 S HA 0.653 5.123 4.470 -0.000 0.000 0.274 206 S C 0.026 174.629 174.600 0.004 0.000 1.157 206 S CA -1.050 57.157 58.200 0.013 0.000 0.826 206 S CB 0.555 63.766 63.200 0.017 0.000 1.139 206 S HN 0.855 nan 8.310 nan 0.000 0.474 207 I N 0.000 120.573 120.570 0.005 0.000 2.984 207 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 207 I CA 0.000 61.301 61.300 0.002 0.000 1.566 207 I CB 0.000 38.001 38.000 0.001 0.000 1.214 207 I HN 0.000 nan 8.210 nan 0.000 0.494