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 2qty_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASISRFRGC LAGALLGDCV GAVYEAHDTV SLASVLSHVE SLEPXXXXXX DATA SEQUENCE XXXXETLYYT DDTAMTRALV QSLLAKEAFD EVDMAHRFAQ EYKKDPDRGY DATA SEQUENCE GAGVITVFKK LLNPKCRDVY EPARAQFNGK GSYGNGGAMR VAGISLAYSS DATA SEQUENCE VQDVQKFARL SAQLTHASSL GYNGAILQAL AVHLALQGVS SSEHFLEQLL DATA SEQUENCE GHMEELEGDA QSVLDAKELG MEERPYSSRL KKVGELLDQD VVSREEVVSE DATA SEQUENCE LGNGIAAFES VPTAIYCFLR CMEPHPEIPS TFNSLQRTLI YSISLGGDTD DATA SEQUENCE TIATMAGAIA GAYYGMEQVP ESWQQSCEGF EETDVLAQSL HRVFQES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 A N 1.151 123.966 122.820 -0.008 0.000 2.354 2 A HA 0.597 8.083 4.320 5.275 0.000 0.269 2 A C 1.021 178.606 177.584 0.000 0.000 1.109 2 A CA 0.002 52.032 52.037 -0.012 0.000 0.800 2 A CB 0.358 19.331 19.000 -0.044 0.000 1.045 2 A HN 1.207 nan 8.150 nan 0.000 0.489 3 S N 2.358 118.078 115.700 0.033 0.000 2.400 3 S HA -0.208 7.427 4.470 5.275 0.000 0.232 3 S C 1.669 176.230 174.600 -0.065 0.000 1.025 3 S CA 1.490 59.753 58.200 0.106 0.000 0.993 3 S CB -0.601 62.716 63.200 0.195 0.000 0.808 3 S HN 0.829 nan 8.310 nan 0.000 0.478 4 I N 2.149 122.462 120.570 -0.427 0.000 2.286 4 I HA -0.112 7.224 4.170 5.275 0.000 0.248 4 I C 2.566 178.590 176.117 -0.154 0.000 1.115 4 I CA 1.312 62.232 61.300 -0.633 0.000 1.392 4 I CB -0.783 36.800 38.000 -0.694 0.000 1.065 4 I HN 0.387 nan 8.210 nan 0.000 0.418 5 S N 0.297 115.954 115.700 -0.072 0.000 2.368 5 S HA -0.180 7.455 4.470 5.275 0.000 0.225 5 S C 2.267 176.916 174.600 0.081 0.000 1.030 5 S CA 1.225 59.430 58.200 0.007 0.000 0.999 5 S CB -0.301 62.898 63.200 -0.002 0.000 0.844 5 S HN 0.507 nan 8.310 nan 0.000 0.459 6 R N -0.777 119.801 120.500 0.129 0.000 2.096 6 R HA -0.033 7.472 4.340 5.275 0.000 0.235 6 R C 1.962 178.408 176.300 0.244 0.000 1.127 6 R CA 1.511 57.715 56.100 0.174 0.000 0.968 6 R CB -0.470 29.951 30.300 0.202 0.000 0.861 6 R HN 0.412 nan 8.270 nan 0.000 0.440 7 F N 1.029 121.003 119.950 0.040 0.000 2.084 7 F HA -0.099 7.595 4.527 5.278 0.000 0.296 7 F C 2.489 178.318 175.800 0.049 0.000 1.111 7 F CA 1.334 59.373 58.000 0.066 0.000 1.224 7 F CB -0.408 38.658 39.000 0.109 0.000 0.991 7 F HN -0.132 nan 8.300 nan 0.000 0.471 8 R N -0.339 120.299 120.500 0.231 0.000 2.091 8 R HA -0.122 7.383 4.340 5.275 0.000 0.238 8 R C 2.529 178.896 176.300 0.112 0.000 1.136 8 R CA 1.309 57.492 56.100 0.139 0.000 0.959 8 R CB -1.267 29.089 30.300 0.093 0.000 0.856 8 R HN 0.399 nan 8.270 nan 0.000 0.437 9 G N 0.429 109.293 108.800 0.105 0.000 2.402 9 G HA2 -0.309 6.816 3.960 5.275 0.000 0.216 9 G HA3 -0.309 6.816 3.960 5.275 0.000 0.216 9 G C 1.587 176.537 174.900 0.083 0.000 1.162 9 G CA 0.802 45.958 45.100 0.093 0.000 0.777 9 G HN 0.441 nan 8.290 nan 0.000 0.539 10 C N 0.386 119.723 119.300 0.062 0.000 2.413 10 C HA 0.020 7.645 4.460 5.275 0.000 0.278 10 C C 2.890 177.897 174.990 0.028 0.000 1.224 10 C CA 1.126 60.156 59.018 0.020 0.000 1.732 10 C CB -1.069 26.642 27.740 -0.048 0.000 2.050 10 C HN 0.396 nan 8.230 nan 0.000 0.463 11 L N 0.893 122.139 121.223 0.038 0.000 2.156 11 L HA 0.003 7.509 4.340 5.275 0.000 0.208 11 L C 2.999 179.909 176.870 0.067 0.000 1.095 11 L CA 1.292 56.157 54.840 0.042 0.000 0.770 11 L CB -0.915 41.171 42.059 0.045 0.000 0.914 11 L HN 0.478 nan 8.230 nan 0.000 0.439 12 A N 0.769 123.642 122.820 0.088 0.000 1.902 12 A HA -0.134 7.351 4.320 5.275 0.000 0.217 12 A C 2.411 180.060 177.584 0.109 0.000 1.181 12 A CA 1.809 53.911 52.037 0.110 0.000 0.623 12 A CB -1.164 17.905 19.000 0.113 0.000 0.818 12 A HN 0.421 nan 8.150 nan 0.000 0.443 13 G N -0.640 108.219 108.800 0.099 0.000 2.418 13 G HA2 0.020 7.145 3.960 5.275 0.000 0.217 13 G HA3 0.020 7.145 3.960 5.275 0.000 0.217 13 G C 1.735 176.697 174.900 0.103 0.000 1.158 13 G CA 1.453 46.619 45.100 0.111 0.000 0.771 13 G HN 0.790 nan 8.290 nan 0.000 0.545 14 A N 0.499 123.364 122.820 0.074 0.000 1.877 14 A HA 0.057 7.542 4.320 5.275 0.000 0.216 14 A C 2.361 179.987 177.584 0.070 0.000 1.186 14 A CA 1.689 53.762 52.037 0.060 0.000 0.620 14 A CB -0.520 18.500 19.000 0.034 0.000 0.822 14 A HN 0.441 nan 8.150 nan 0.000 0.443 15 L N -0.187 121.081 121.223 0.074 0.000 2.017 15 L HA -0.124 7.381 4.340 5.275 0.000 0.208 15 L C 2.323 179.264 176.870 0.118 0.000 1.073 15 L CA 1.699 56.590 54.840 0.086 0.000 0.745 15 L CB -0.484 41.634 42.059 0.098 0.000 0.894 15 L HN 0.413 nan 8.230 nan 0.000 0.432 16 L N -0.825 120.481 121.223 0.138 0.000 2.017 16 L HA -0.151 7.354 4.340 5.275 0.000 0.208 16 L C 2.533 179.493 176.870 0.149 0.000 1.073 16 L CA 1.393 56.334 54.840 0.169 0.000 0.745 16 L CB -1.414 40.790 42.059 0.242 0.000 0.894 16 L HN 0.472 nan 8.230 nan 0.000 0.432 17 G N -0.505 108.379 108.800 0.139 0.000 2.440 17 G HA2 -0.344 6.781 3.960 5.275 0.000 0.218 17 G HA3 -0.344 6.781 3.960 5.275 0.000 0.218 17 G C 1.221 176.179 174.900 0.097 0.000 1.154 17 G CA 1.093 46.265 45.100 0.120 0.000 0.767 17 G HN 0.351 nan 8.290 nan 0.000 0.552 18 D N -0.121 120.334 120.400 0.092 0.000 2.078 18 D HA -0.106 7.699 4.640 5.275 0.000 0.193 18 D C 2.549 178.908 176.300 0.097 0.000 0.990 18 D CA 1.279 55.331 54.000 0.088 0.000 0.827 18 D CB -0.691 40.164 40.800 0.092 0.000 0.975 18 D HN 0.251 nan 8.370 nan 0.000 0.451 19 C N -0.425 118.940 119.300 0.110 0.000 2.432 19 C HA -0.039 7.586 4.460 5.275 0.000 0.277 19 C C 2.953 177.982 174.990 0.065 0.000 1.249 19 C CA 0.565 59.639 59.018 0.093 0.000 1.725 19 C CB -0.866 26.927 27.740 0.087 0.000 2.028 19 C HN 0.247 nan 8.230 nan 0.000 0.477 20 V N 1.161 121.106 119.914 0.053 0.000 2.427 20 V HA -0.045 7.240 4.120 5.275 0.000 0.248 20 V C 2.585 178.783 176.094 0.173 0.000 1.051 20 V CA 2.315 64.646 62.300 0.051 0.000 1.048 20 V CB -1.382 30.395 31.823 -0.078 0.000 0.666 20 V HN 0.662 nan 8.190 nan 0.000 0.456 21 G N -0.571 108.300 108.800 0.118 0.000 2.511 21 G HA2 -0.039 7.086 3.960 5.275 0.000 0.217 21 G HA3 -0.039 7.086 3.960 5.275 0.000 0.217 21 G C 1.735 176.672 174.900 0.062 0.000 1.133 21 G CA 0.790 45.961 45.100 0.118 0.000 0.792 21 G HN 0.560 nan 8.290 nan 0.000 0.539 22 A N 0.420 123.259 122.820 0.031 0.000 1.917 22 A HA -0.063 7.423 4.320 5.275 0.000 0.219 22 A C 2.518 180.028 177.584 -0.125 0.000 1.182 22 A CA 1.826 53.853 52.037 -0.017 0.000 0.633 22 A CB -0.820 18.190 19.000 0.017 0.000 0.819 22 A HN 0.452 nan 8.150 nan 0.000 0.448 23 V N -1.539 118.215 119.914 -0.266 0.000 2.759 23 V HA -0.182 7.103 4.120 5.275 0.000 0.256 23 V C 1.703 177.357 176.094 -0.733 0.000 1.080 23 V CA 1.595 63.600 62.300 -0.493 0.000 1.101 23 V CB -0.647 30.756 31.823 -0.701 0.000 0.698 23 V HN 0.703 nan 8.190 nan 0.000 0.477 24 Y N -0.138 119.894 120.300 -0.447 0.000 2.458 24 Y HA 0.324 8.039 4.550 5.275 0.000 0.256 24 Y C 1.160 176.796 175.900 -0.441 0.000 1.159 24 Y CA -0.303 57.377 58.100 -0.700 0.000 1.261 24 Y CB 0.184 38.383 38.460 -0.433 0.000 1.119 24 Y HN 0.274 nan 8.280 nan 0.000 0.524 25 E N 1.111 121.246 120.200 -0.109 0.000 2.465 25 E HA 0.155 7.670 4.350 5.275 0.000 0.260 25 E C 1.000 177.676 176.600 0.127 0.000 0.980 25 E CA 0.937 57.347 56.400 0.018 0.000 0.927 25 E CB 0.350 30.060 29.700 0.017 0.000 0.934 25 E HN 0.456 nan 8.360 nan 0.000 0.459 26 A N 3.642 126.537 122.820 0.124 0.000 3.383 26 A HA -0.242 7.243 4.320 5.275 0.000 0.264 26 A C -0.150 177.553 177.584 0.198 0.000 1.154 26 A CA 1.201 53.320 52.037 0.137 0.000 1.179 26 A CB -2.256 16.812 19.000 0.113 0.000 1.133 26 A HN 0.879 nan 8.150 nan 0.000 0.933 27 H N 0.561 119.652 119.070 0.035 0.000 2.848 27 H HA 0.205 7.926 4.556 5.275 0.000 0.317 27 H C 1.207 176.539 175.328 0.007 0.000 1.046 27 H CA 0.169 56.237 56.048 0.034 0.000 1.470 27 H CB 0.666 30.478 29.762 0.083 0.000 1.483 27 H HN 0.693 nan 8.280 nan 0.000 0.548 28 D N 1.506 121.951 120.400 0.075 0.000 2.277 28 D HA -0.087 7.719 4.640 5.275 0.000 0.208 28 D C 0.578 176.889 176.300 0.018 0.000 0.962 28 D CA 0.310 54.330 54.000 0.032 0.000 0.865 28 D CB 0.228 41.032 40.800 0.008 0.000 0.939 28 D HN 0.476 nan 8.370 nan 0.000 0.510 29 T N -2.024 112.547 114.554 0.029 0.000 2.879 29 T HA 0.640 8.155 4.350 5.275 0.000 0.290 29 T C -0.815 173.890 174.700 0.008 0.000 0.993 29 T CA -0.930 61.170 62.100 0.001 0.000 0.975 29 T CB 2.029 70.894 68.868 -0.005 0.000 0.981 29 T HN -0.113 nan 8.240 nan 0.000 0.439 30 V N 3.297 123.167 119.914 -0.073 0.000 2.524 30 V HA 0.562 7.848 4.120 5.275 0.000 0.297 30 V C 0.463 176.446 176.094 -0.186 0.000 1.035 30 V CA -0.932 61.262 62.300 -0.177 0.000 0.867 30 V CB 1.759 33.343 31.823 -0.399 0.000 1.004 30 V HN 1.214 nan 8.190 nan 0.000 0.426 31 S N 4.778 120.399 115.700 -0.132 0.000 2.585 31 S HA 0.338 7.973 4.470 5.275 0.000 0.273 31 S C 0.908 175.423 174.600 -0.141 0.000 1.339 31 S CA -0.470 57.670 58.200 -0.099 0.000 1.028 31 S CB 1.256 64.431 63.200 -0.042 0.000 0.906 31 S HN 0.464 nan 8.310 nan 0.000 0.528 32 L N 2.410 123.571 121.223 -0.104 0.000 2.046 32 L HA 0.030 7.535 4.340 5.275 0.000 0.208 32 L C 2.774 179.606 176.870 -0.063 0.000 1.077 32 L CA 2.151 56.929 54.840 -0.103 0.000 0.747 32 L CB -2.023 40.003 42.059 -0.054 0.000 0.896 32 L HN 1.005 nan 8.230 nan 0.000 0.432 33 A N -1.758 121.048 122.820 -0.024 0.000 1.892 33 A HA -0.300 7.185 4.320 5.275 0.000 0.218 33 A C 2.603 180.194 177.584 0.012 0.000 1.188 33 A CA 2.293 54.335 52.037 0.008 0.000 0.631 33 A CB -1.085 17.928 19.000 0.021 0.000 0.822 33 A HN 0.480 nan 8.150 nan 0.000 0.447 34 S N -0.847 114.849 115.700 -0.007 0.000 2.356 34 S HA -0.127 7.508 4.470 5.275 0.000 0.223 34 S C 1.913 176.550 174.600 0.062 0.000 1.032 34 S CA 1.686 59.908 58.200 0.037 0.000 1.005 34 S CB -0.534 62.684 63.200 0.030 0.000 0.867 34 S HN 0.326 nan 8.310 nan 0.000 0.449 35 V N 2.245 122.108 119.914 -0.084 0.000 2.343 35 V HA -0.130 7.155 4.120 5.275 0.000 0.247 35 V C 2.419 178.516 176.094 0.005 0.000 1.051 35 V CA 1.721 63.982 62.300 -0.065 0.000 1.036 35 V CB -0.790 30.895 31.823 -0.230 0.000 0.654 35 V HN 0.453 nan 8.190 nan 0.000 0.451 36 L N -0.123 121.086 121.223 -0.023 0.000 2.012 36 L HA -0.188 7.318 4.340 5.275 0.000 0.210 36 L C 2.663 179.584 176.870 0.085 0.000 1.073 36 L CA 1.850 56.698 54.840 0.013 0.000 0.748 36 L CB -0.677 41.410 42.059 0.047 0.000 0.891 36 L HN 0.287 nan 8.230 nan 0.000 0.431 37 S N -1.595 114.160 115.700 0.092 0.000 2.382 37 S HA -0.242 7.393 4.470 5.275 0.000 0.228 37 S C 1.895 176.558 174.600 0.106 0.000 1.027 37 S CA 1.258 59.517 58.200 0.099 0.000 0.991 37 S CB -0.381 62.873 63.200 0.090 0.000 0.823 37 S HN 0.497 nan 8.310 nan 0.000 0.469 38 H N 1.844 120.919 119.070 0.009 0.000 2.293 38 H HA -0.073 7.648 4.556 5.275 0.000 0.300 38 H C 2.112 177.355 175.328 -0.142 0.000 1.082 38 H CA 2.102 58.129 56.048 -0.035 0.000 1.308 38 H CB -0.576 29.217 29.762 0.051 0.000 1.375 38 H HN 0.246 nan 8.280 nan 0.000 0.495 39 V N -1.078 118.687 119.914 -0.249 0.000 2.453 39 V HA -0.109 7.176 4.120 5.275 0.000 0.247 39 V C 1.858 177.846 176.094 -0.177 0.000 1.048 39 V CA 2.020 64.010 62.300 -0.517 0.000 1.049 39 V CB -0.574 30.870 31.823 -0.630 0.000 0.672 39 V HN 0.395 nan 8.190 nan 0.000 0.457 40 E N 1.918 122.147 120.200 0.048 0.000 2.204 40 E HA -0.136 7.379 4.350 5.275 0.000 0.194 40 E C 2.317 178.936 176.600 0.032 0.000 0.989 40 E CA 1.417 57.893 56.400 0.126 0.000 0.824 40 E CB -0.245 29.554 29.700 0.165 0.000 0.756 40 E HN 0.891 nan 8.360 nan 0.000 0.477 41 S N 0.449 116.126 115.700 -0.037 0.000 2.507 41 S HA -0.060 7.575 4.470 5.275 0.000 0.235 41 S C 1.746 176.291 174.600 -0.091 0.000 0.988 41 S CA 0.547 58.714 58.200 -0.055 0.000 0.944 41 S CB -0.212 62.952 63.200 -0.062 0.000 0.762 41 S HN 0.211 nan 8.310 nan 0.000 0.526 42 L N 0.461 121.601 121.223 -0.138 0.000 2.567 42 L HA 0.287 7.792 4.340 5.275 0.000 0.225 42 L C 0.711 177.586 176.870 0.008 0.000 1.119 42 L CA 0.322 55.089 54.840 -0.122 0.000 0.871 42 L CB -0.138 41.759 42.059 -0.271 0.000 1.036 42 L HN 0.263 nan 8.230 nan 0.000 0.459 43 E N 1.131 121.358 120.200 0.045 0.000 2.989 43 E HA 0.294 7.809 4.350 5.275 0.000 0.224 43 E C -1.946 174.673 176.600 0.031 0.000 1.175 43 E CA -1.275 55.165 56.400 0.066 0.000 1.300 43 E CB 0.302 30.061 29.700 0.099 0.000 1.422 43 E HN 0.218 nan 8.360 nan 0.000 0.439 56 T N 0.820 115.252 114.554 -0.204 0.000 2.900 56 T HA 0.353 7.868 4.350 5.275 0.000 0.307 56 T C 0.211 174.613 174.700 -0.498 0.000 1.065 56 T CA -0.121 61.758 62.100 -0.368 0.000 1.105 56 T CB 0.045 68.620 68.868 -0.489 0.000 0.979 56 T HN 0.213 nan 8.240 nan 0.000 0.544 57 L N 5.155 126.167 121.223 -0.352 0.000 2.261 57 L HA 0.330 7.835 4.340 5.275 0.000 0.289 57 L C -0.568 176.130 176.870 -0.287 0.000 1.059 57 L CA -0.815 53.880 54.840 -0.242 0.000 0.816 57 L CB 0.224 42.214 42.059 -0.114 0.000 1.191 57 L HN 0.671 nan 8.230 nan 0.000 0.431 58 Y N 2.462 122.755 120.300 -0.012 0.000 2.346 58 Y HA 0.183 7.898 4.550 5.275 0.000 0.330 58 Y C 0.442 176.332 175.900 -0.016 0.000 1.178 58 Y CA -0.437 57.623 58.100 -0.068 0.000 1.331 58 Y CB 0.310 38.691 38.460 -0.132 0.000 1.253 58 Y HN 0.414 nan 8.280 nan 0.000 0.529 59 Y N -0.086 120.310 120.300 0.159 0.000 2.295 59 Y HA 0.626 8.342 4.550 5.277 0.000 0.331 59 Y C 0.447 176.385 175.900 0.062 0.000 1.311 59 Y CA -1.032 57.122 58.100 0.090 0.000 1.430 59 Y CB 0.042 38.548 38.460 0.077 0.000 1.339 59 Y HN 0.644 nan 8.280 nan 0.000 0.552 60 T N -2.563 112.168 114.554 0.294 0.000 2.735 60 T HA 0.195 7.710 4.350 5.275 0.000 0.262 60 T C 0.711 175.450 174.700 0.065 0.000 0.955 60 T CA -0.016 62.149 62.100 0.108 0.000 1.022 60 T CB 0.521 69.406 68.868 0.029 0.000 1.455 60 T HN 0.764 nan 8.240 nan 0.000 0.583 61 D N 0.415 120.698 120.400 -0.195 0.000 2.190 61 D HA -0.189 7.617 4.640 5.275 0.000 0.200 61 D C 1.090 177.304 176.300 -0.143 0.000 0.992 61 D CA 1.728 55.464 54.000 -0.440 0.000 0.854 61 D CB -0.881 39.496 40.800 -0.704 0.000 0.936 61 D HN 0.622 nan 8.370 nan 0.000 0.462 62 D N 0.234 120.603 120.400 -0.051 0.000 2.104 62 D HA -0.125 7.680 4.640 5.275 0.000 0.194 62 D C 2.064 178.358 176.300 -0.011 0.000 0.994 62 D CA 2.255 56.247 54.000 -0.014 0.000 0.830 62 D CB -0.572 40.233 40.800 0.008 0.000 0.959 62 D HN 0.242 nan 8.370 nan 0.000 0.452 63 T N -0.014 114.531 114.554 -0.015 0.000 2.812 63 T HA -0.035 7.480 4.350 5.275 0.000 0.264 63 T C 2.037 176.638 174.700 -0.164 0.000 1.042 63 T CA 1.175 63.194 62.100 -0.136 0.000 1.140 63 T CB -0.405 68.287 68.868 -0.293 0.000 0.870 63 T HN 0.197 nan 8.240 nan 0.000 0.445 64 A N 1.753 124.555 122.820 -0.029 0.000 1.883 64 A HA -0.113 7.372 4.320 5.275 0.000 0.217 64 A C 2.345 179.999 177.584 0.117 0.000 1.186 64 A CA 1.648 53.745 52.037 0.100 0.000 0.624 64 A CB -0.663 18.476 19.000 0.233 0.000 0.822 64 A HN 0.437 nan 8.150 nan 0.000 0.444 65 M N -1.254 118.409 119.600 0.106 0.000 2.200 65 M HA -0.098 7.548 4.480 5.275 0.000 0.265 65 M C 2.248 178.634 176.300 0.144 0.000 1.066 65 M CA 1.726 57.097 55.300 0.118 0.000 1.127 65 M CB -0.869 31.732 32.600 0.002 0.000 1.379 65 M HN 0.438 nan 8.290 nan 0.000 0.420 66 T N 0.597 115.193 114.554 0.070 0.000 2.665 66 T HA -0.177 7.338 4.350 5.275 0.000 0.268 66 T C 1.863 176.612 174.700 0.081 0.000 1.035 66 T CA 1.502 63.642 62.100 0.066 0.000 1.151 66 T CB -0.279 68.595 68.868 0.009 0.000 0.862 66 T HN 0.387 nan 8.240 nan 0.000 0.438 67 R N 0.687 121.213 120.500 0.043 0.000 2.075 67 R HA 0.093 7.598 4.340 5.275 0.000 0.232 67 R C 2.808 179.170 176.300 0.104 0.000 1.126 67 R CA 1.197 57.322 56.100 0.042 0.000 0.963 67 R CB -0.405 29.885 30.300 -0.017 0.000 0.858 67 R HN 0.360 nan 8.270 nan 0.000 0.435 68 A N 1.177 124.103 122.820 0.176 0.000 1.930 68 A HA -0.125 7.361 4.320 5.275 0.000 0.217 68 A C 2.118 179.821 177.584 0.199 0.000 1.175 68 A CA 0.912 53.078 52.037 0.215 0.000 0.627 68 A CB -0.487 18.733 19.000 0.367 0.000 0.815 68 A HN 0.321 nan 8.150 nan 0.000 0.443 69 L N -0.201 121.212 121.223 0.317 0.000 2.017 69 L HA -0.147 7.358 4.340 5.275 0.000 0.208 69 L C 2.358 179.308 176.870 0.133 0.000 1.073 69 L CA 1.670 56.664 54.840 0.255 0.000 0.745 69 L CB -0.211 42.060 42.059 0.353 0.000 0.894 69 L HN 0.203 nan 8.230 nan 0.000 0.432 70 V N -0.282 119.704 119.914 0.119 0.000 2.358 70 V HA -0.256 7.029 4.120 5.275 0.000 0.246 70 V C 2.607 178.755 176.094 0.089 0.000 1.047 70 V CA 1.566 63.923 62.300 0.096 0.000 1.035 70 V CB -0.643 31.231 31.823 0.084 0.000 0.658 70 V HN 0.520 nan 8.190 nan 0.000 0.452 71 Q N -0.315 119.528 119.800 0.072 0.000 2.096 71 Q HA -0.221 7.284 4.340 5.275 0.000 0.204 71 Q C 2.585 178.603 176.000 0.030 0.000 0.982 71 Q CA 2.145 57.978 55.803 0.050 0.000 0.850 71 Q CB -0.637 28.126 28.738 0.042 0.000 0.901 71 Q HN 0.624 nan 8.270 nan 0.000 0.422 72 S N 0.213 115.917 115.700 0.006 0.000 2.368 72 S HA -0.059 7.576 4.470 5.275 0.000 0.224 72 S C 2.065 176.665 174.600 0.000 0.000 1.029 72 S CA 0.616 58.790 58.200 -0.043 0.000 0.988 72 S CB -0.104 63.017 63.200 -0.131 0.000 0.838 72 S HN 0.286 nan 8.310 nan 0.000 0.462 73 L N 0.994 122.253 121.223 0.060 0.000 2.046 73 L HA -0.094 7.411 4.340 5.275 0.000 0.208 73 L C 2.445 179.463 176.870 0.247 0.000 1.077 73 L CA 1.161 56.092 54.840 0.152 0.000 0.747 73 L CB -0.578 41.546 42.059 0.109 0.000 0.896 73 L HN 0.344 nan 8.230 nan 0.000 0.432 74 L N -0.483 120.850 121.223 0.182 0.000 2.046 74 L HA -0.179 7.326 4.340 5.275 0.000 0.208 74 L C 2.869 179.757 176.870 0.031 0.000 1.077 74 L CA 1.115 56.021 54.840 0.111 0.000 0.747 74 L CB -0.727 41.384 42.059 0.087 0.000 0.896 74 L HN 0.243 nan 8.230 nan 0.000 0.432 75 A N -0.380 122.454 122.820 0.023 0.000 1.898 75 A HA -0.135 7.351 4.320 5.275 0.000 0.216 75 A C 2.204 179.778 177.584 -0.016 0.000 1.181 75 A CA 1.363 53.396 52.037 -0.006 0.000 0.620 75 A CB -0.118 18.874 19.000 -0.014 0.000 0.819 75 A HN 0.193 nan 8.150 nan 0.000 0.442 76 K N -0.815 119.581 120.400 -0.006 0.000 2.354 76 K HA 0.112 7.598 4.320 5.275 0.000 0.194 76 K C -0.218 176.385 176.600 0.004 0.000 1.038 76 K CA 0.493 56.772 56.287 -0.015 0.000 1.052 76 K CB 0.187 32.662 32.500 -0.042 0.000 0.861 76 K HN 0.634 nan 8.250 nan 0.000 0.535 77 E N -0.001 120.216 120.200 0.028 0.000 2.586 77 E HA -0.224 7.291 4.350 5.275 0.000 0.259 77 E C -0.457 176.250 176.600 0.179 0.000 1.107 77 E CA 0.557 56.946 56.400 -0.018 0.000 0.754 77 E CB -1.446 28.148 29.700 -0.175 0.000 1.335 77 E HN 0.414 nan 8.360 nan 0.000 0.411 78 A N -0.161 122.809 122.820 0.249 0.000 2.550 78 A HA 0.480 7.965 4.320 5.275 0.000 0.295 78 A C -1.195 176.439 177.584 0.083 0.000 1.001 78 A CA -0.677 51.458 52.037 0.164 0.000 0.660 78 A CB 0.537 19.594 19.000 0.095 0.000 1.308 78 A HN 0.213 nan 8.150 nan 0.000 0.426 79 F N 2.157 122.045 119.950 -0.104 0.000 2.541 79 F HA 0.456 8.155 4.527 5.287 0.000 0.378 79 F C 0.044 175.806 175.800 -0.062 0.000 1.068 79 F CA 0.593 58.497 58.000 -0.161 0.000 1.199 79 F CB 0.465 39.176 39.000 -0.482 0.000 1.091 79 F HN 0.493 nan 8.300 nan 0.000 0.555 80 D N 6.444 126.312 120.400 -0.887 0.000 2.473 80 D HA 0.060 7.865 4.640 5.275 0.000 0.253 80 D C 0.820 176.585 176.300 -0.891 0.000 1.233 80 D CA -0.280 53.328 54.000 -0.653 0.000 0.908 80 D CB 0.996 41.606 40.800 -0.317 0.000 1.170 80 D HN 0.740 nan 8.370 nan 0.000 0.558 81 E N 2.678 122.405 120.200 -0.790 0.000 2.110 81 E HA -0.120 7.395 4.350 5.275 0.000 0.193 81 E C 1.242 177.576 176.600 -0.444 0.000 0.988 81 E CA 0.921 57.002 56.400 -0.532 0.000 0.804 81 E CB -0.210 29.453 29.700 -0.062 0.000 0.745 81 E HN 0.286 nan 8.360 nan 0.000 0.458 82 V N 2.019 121.715 119.914 -0.362 0.000 2.358 82 V HA -0.238 7.047 4.120 5.275 0.000 0.246 82 V C 2.302 178.140 176.094 -0.427 0.000 1.047 82 V CA 2.230 64.286 62.300 -0.407 0.000 1.035 82 V CB -0.772 30.909 31.823 -0.236 0.000 0.658 82 V HN 0.300 nan 8.190 nan 0.000 0.452 83 D N -0.722 119.506 120.400 -0.287 0.000 2.117 83 D HA -0.221 7.584 4.640 5.275 0.000 0.198 83 D C 2.202 178.341 176.300 -0.268 0.000 0.982 83 D CA 1.518 55.404 54.000 -0.190 0.000 0.828 83 D CB -0.084 40.619 40.800 -0.163 0.000 0.967 83 D HN 0.333 nan 8.370 nan 0.000 0.464 84 M N -0.141 119.212 119.600 -0.412 0.000 2.132 84 M HA -0.090 7.556 4.480 5.275 0.000 0.263 84 M C 2.107 177.977 176.300 -0.717 0.000 1.065 84 M CA 1.596 56.562 55.300 -0.557 0.000 1.122 84 M CB -0.064 32.198 32.600 -0.562 0.000 1.365 84 M HN 0.147 nan 8.290 nan 0.000 0.411 85 A N -0.365 122.145 122.820 -0.517 0.000 1.883 85 A HA -0.247 7.238 4.320 5.275 0.000 0.217 85 A C 1.680 179.186 177.584 -0.130 0.000 1.186 85 A CA 2.080 53.932 52.037 -0.308 0.000 0.624 85 A CB -1.469 17.337 19.000 -0.324 0.000 0.822 85 A HN 0.754 nan 8.150 nan 0.000 0.444 86 H N -1.302 117.685 119.070 -0.138 0.000 2.389 86 H HA -0.029 7.693 4.556 5.277 0.000 0.299 86 H C 2.463 177.745 175.328 -0.077 0.000 1.081 86 H CA 1.103 57.104 56.048 -0.078 0.000 1.345 86 H CB 0.034 29.749 29.762 -0.078 0.000 1.393 86 H HN 0.401 nan 8.280 nan 0.000 0.520 87 R N -0.034 120.454 120.500 -0.020 0.000 2.092 87 R HA -0.111 7.394 4.340 5.275 0.000 0.231 87 R C 1.709 178.047 176.300 0.064 0.000 1.119 87 R CA 1.029 57.116 56.100 -0.022 0.000 0.970 87 R CB -0.087 30.162 30.300 -0.086 0.000 0.864 87 R HN 0.222 nan 8.270 nan 0.000 0.440 88 F N 0.719 120.663 119.950 -0.011 0.000 2.075 88 F HA -0.117 7.574 4.527 5.272 0.000 0.297 88 F C 2.581 178.135 175.800 -0.410 0.000 1.113 88 F CA 0.903 58.843 58.000 -0.100 0.000 1.218 88 F CB -1.245 37.807 39.000 0.086 0.000 0.984 88 F HN 0.040 nan 8.300 nan 0.000 0.472 89 A N -0.314 122.486 122.820 -0.033 0.000 1.883 89 A HA -0.206 7.280 4.320 5.275 0.000 0.217 89 A C 2.192 179.723 177.584 -0.089 0.000 1.186 89 A CA 1.567 53.529 52.037 -0.125 0.000 0.624 89 A CB -0.686 18.379 19.000 0.110 0.000 0.822 89 A HN 0.338 nan 8.150 nan 0.000 0.444 90 Q N -0.862 118.926 119.800 -0.021 0.000 2.172 90 Q HA -0.153 7.352 4.340 5.275 0.000 0.200 90 Q C 1.958 177.944 176.000 -0.023 0.000 0.964 90 Q CA 1.641 57.436 55.803 -0.013 0.000 0.855 90 Q CB -0.299 28.438 28.738 -0.003 0.000 0.918 90 Q HN 0.834 nan 8.270 nan 0.000 0.444 91 E N 0.253 120.445 120.200 -0.014 0.000 2.072 91 E HA -0.198 7.317 4.350 5.275 0.000 0.191 91 E C 1.818 178.413 176.600 -0.008 0.000 0.985 91 E CA 1.051 57.469 56.400 0.030 0.000 0.801 91 E CB -0.452 29.314 29.700 0.110 0.000 0.750 91 E HN 0.388 nan 8.360 nan 0.000 0.452 92 Y N 1.223 121.331 120.300 -0.321 0.000 2.114 92 Y HA -0.183 7.533 4.550 5.276 0.000 0.284 92 Y C 2.250 178.038 175.900 -0.186 0.000 1.143 92 Y CA 2.497 60.338 58.100 -0.431 0.000 1.135 92 Y CB -0.323 37.558 38.460 -0.965 0.000 0.980 92 Y HN 0.021 nan 8.280 nan 0.000 0.499 93 K N 0.672 120.973 120.400 -0.165 0.000 2.044 93 K HA -0.285 7.200 4.320 5.275 0.000 0.210 93 K C 2.386 178.875 176.600 -0.184 0.000 1.049 93 K CA 2.030 58.216 56.287 -0.167 0.000 0.927 93 K CB -0.302 32.186 32.500 -0.020 0.000 0.713 93 K HN 0.321 nan 8.250 nan 0.000 0.443 94 K N -0.070 120.263 120.400 -0.113 0.000 2.063 94 K HA -0.175 7.310 4.320 5.275 0.000 0.208 94 K C -0.043 176.508 176.600 -0.082 0.000 1.048 94 K CA 1.750 57.995 56.287 -0.070 0.000 0.928 94 K CB 0.100 32.588 32.500 -0.021 0.000 0.713 94 K HN 0.078 nan 8.250 nan 0.000 0.442 95 D N -0.960 119.384 120.400 -0.094 0.000 2.586 95 D HA 0.150 7.955 4.640 5.275 0.000 0.254 95 D C -2.246 174.028 176.300 -0.043 0.000 1.248 95 D CA -1.629 52.343 54.000 -0.047 0.000 0.843 95 D CB 1.490 42.314 40.800 0.040 0.000 1.332 95 D HN -0.007 nan 8.370 nan 0.000 0.523 96 P HA 0.107 nan 4.420 nan 0.000 0.236 96 P C 0.255 177.615 177.300 0.100 0.000 1.177 96 P CA 0.293 63.173 63.100 -0.367 0.000 0.773 96 P CB 0.604 31.863 31.700 -0.737 0.000 0.878 97 D N -0.293 120.145 120.400 0.062 0.000 2.325 97 D HA 0.054 7.859 4.640 5.275 0.000 0.234 97 D C 1.492 177.838 176.300 0.077 0.000 1.122 97 D CA 0.091 54.133 54.000 0.070 0.000 0.850 97 D CB -0.152 40.643 40.800 -0.008 0.000 0.921 97 D HN -0.001 nan 8.370 nan 0.000 0.513 98 R N 0.002 120.583 120.500 0.136 0.000 2.323 98 R HA 0.108 7.613 4.340 5.275 0.000 0.198 98 R C 0.994 177.265 176.300 -0.049 0.000 0.988 98 R CA 0.300 56.400 56.100 0.001 0.000 1.041 98 R CB -0.007 30.262 30.300 -0.053 0.000 0.926 98 R HN 0.190 nan 8.270 nan 0.000 0.476 99 G N 0.866 109.696 108.800 0.051 0.000 2.207 99 G HA2 -0.266 6.859 3.960 5.275 0.000 0.216 99 G HA3 -0.266 6.859 3.960 5.275 0.000 0.216 99 G C -0.369 174.557 174.900 0.044 0.000 1.053 99 G CA -0.455 44.671 45.100 0.043 0.000 0.764 99 G HN 0.252 nan 8.290 nan 0.000 0.495 100 Y N 0.283 120.680 120.300 0.162 0.000 2.379 100 Y HA 0.419 8.134 4.550 5.274 0.000 0.337 100 Y C 1.677 177.636 175.900 0.097 0.000 1.238 100 Y CA 0.904 59.107 58.100 0.173 0.000 1.405 100 Y CB 0.678 39.314 38.460 0.294 0.000 1.310 100 Y HN 0.338 nan 8.280 nan 0.000 0.569 101 G N 0.281 109.210 108.800 0.216 0.000 2.606 101 G HA2 0.333 7.458 3.960 5.275 0.000 0.252 101 G HA3 0.333 7.458 3.960 5.275 0.000 0.252 101 G C 0.697 175.629 174.900 0.053 0.000 1.206 101 G CA -0.111 45.052 45.100 0.104 0.000 0.861 101 G HN 0.893 nan 8.290 nan 0.000 0.561 102 A N 0.708 123.536 122.820 0.013 0.000 1.969 102 A HA 0.104 7.590 4.320 5.275 0.000 0.218 102 A C 2.541 180.064 177.584 -0.102 0.000 1.169 102 A CA 2.128 54.147 52.037 -0.030 0.000 0.635 102 A CB -0.788 18.194 19.000 -0.031 0.000 0.810 102 A HN 0.955 nan 8.150 nan 0.000 0.445 103 G N -0.863 107.873 108.800 -0.106 0.000 2.404 103 G HA2 -0.118 7.007 3.960 5.275 0.000 0.215 103 G HA3 -0.118 7.007 3.960 5.275 0.000 0.215 103 G C 1.576 176.325 174.900 -0.251 0.000 1.174 103 G CA 1.074 46.076 45.100 -0.164 0.000 0.780 103 G HN 0.382 nan 8.290 nan 0.000 0.537 104 V N 0.971 120.713 119.914 -0.286 0.000 2.626 104 V HA -0.071 7.214 4.120 5.275 0.000 0.252 104 V C 2.765 178.327 176.094 -0.887 0.000 1.067 104 V CA 1.308 63.278 62.300 -0.550 0.000 1.081 104 V CB -0.277 31.280 31.823 -0.443 0.000 0.686 104 V HN 0.451 nan 8.190 nan 0.000 0.468 105 I N -0.245 119.966 120.570 -0.598 0.000 2.335 105 I HA -0.235 7.101 4.170 5.275 0.000 0.251 105 I C 2.401 178.257 176.117 -0.434 0.000 1.129 105 I CA 1.944 62.875 61.300 -0.615 0.000 1.402 105 I CB -0.600 37.211 38.000 -0.315 0.000 1.069 105 I HN 0.302 nan 8.210 nan 0.000 0.424 106 T N 0.321 114.686 114.554 -0.316 0.000 2.746 106 T HA -0.119 7.397 4.350 5.275 0.000 0.267 106 T C 2.032 176.618 174.700 -0.190 0.000 1.039 106 T CA 1.227 63.205 62.100 -0.204 0.000 1.142 106 T CB -0.229 68.535 68.868 -0.173 0.000 0.866 106 T HN 0.120 nan 8.240 nan 0.000 0.444 107 V N 1.164 120.909 119.914 -0.283 0.000 2.295 107 V HA -0.141 7.144 4.120 5.275 0.000 0.246 107 V C 2.210 178.262 176.094 -0.071 0.000 1.049 107 V CA 1.626 63.809 62.300 -0.194 0.000 1.024 107 V CB -0.821 30.852 31.823 -0.250 0.000 0.648 107 V HN 0.372 nan 8.190 nan 0.000 0.447 108 F N 0.821 120.669 119.950 -0.170 0.000 2.134 108 F HA -0.114 7.578 4.527 5.274 0.000 0.299 108 F C 2.337 178.080 175.800 -0.094 0.000 1.097 108 F CA 0.954 58.854 58.000 -0.168 0.000 1.264 108 F CB -1.026 37.715 39.000 -0.432 0.000 1.001 108 F HN 0.146 nan 8.300 nan 0.000 0.479 109 K N 0.413 120.845 120.400 0.053 0.000 2.097 109 K HA -0.148 7.337 4.320 5.275 0.000 0.205 109 K C 1.990 178.623 176.600 0.056 0.000 1.050 109 K CA 1.140 57.462 56.287 0.058 0.000 0.938 109 K CB -0.288 32.224 32.500 0.020 0.000 0.718 109 K HN 0.281 nan 8.250 nan 0.000 0.442 110 K N 0.923 121.345 120.400 0.037 0.000 2.097 110 K HA -0.020 7.465 4.320 5.275 0.000 0.205 110 K C 2.130 178.772 176.600 0.071 0.000 1.050 110 K CA 0.775 57.086 56.287 0.040 0.000 0.938 110 K CB -0.044 32.468 32.500 0.020 0.000 0.718 110 K HN 0.062 nan 8.250 nan 0.000 0.442 111 L N 0.735 122.021 121.223 0.105 0.000 2.201 111 L HA -0.129 7.377 4.340 5.275 0.000 0.212 111 L C 1.913 178.872 176.870 0.147 0.000 1.105 111 L CA 0.797 55.724 54.840 0.145 0.000 0.775 111 L CB -0.172 42.006 42.059 0.199 0.000 0.913 111 L HN 0.160 nan 8.230 nan 0.000 0.440 112 L N -0.840 120.451 121.223 0.114 0.000 2.554 112 L HA -0.015 7.490 4.340 5.275 0.000 0.226 112 L C 0.985 177.883 176.870 0.047 0.000 1.137 112 L CA -0.240 54.643 54.840 0.072 0.000 0.863 112 L CB -0.494 41.612 42.059 0.078 0.000 0.985 112 L HN 0.240 nan 8.230 nan 0.000 0.451 113 N N 1.815 120.546 118.700 0.052 0.000 2.411 113 N HA -0.043 7.863 4.740 5.275 0.000 0.265 113 N C -1.405 174.124 175.510 0.031 0.000 1.266 113 N CA -0.943 52.129 53.050 0.038 0.000 0.889 113 N CB 1.152 39.663 38.487 0.039 0.000 1.069 113 N HN -0.025 nan 8.380 nan 0.000 0.476 114 P HA -0.156 nan 4.420 nan 0.000 0.222 114 P C 0.576 177.887 177.300 0.018 0.000 1.147 114 P CA 1.296 64.400 63.100 0.007 0.000 0.790 114 P CB 0.109 31.809 31.700 0.000 0.000 0.780 115 K N -0.958 119.457 120.400 0.025 0.000 2.487 115 K HA 0.058 7.544 4.320 5.275 0.000 0.192 115 K C 0.432 177.056 176.600 0.040 0.000 1.027 115 K CA -0.232 56.072 56.287 0.028 0.000 1.054 115 K CB -0.704 31.810 32.500 0.024 0.000 0.824 115 K HN -0.013 nan 8.250 nan 0.000 0.510 116 C N 2.900 122.232 119.300 0.053 0.000 2.555 116 C HA 0.279 7.905 4.460 5.275 0.000 0.385 116 C C 1.218 176.251 174.990 0.072 0.000 1.296 116 C CA -0.599 58.458 59.018 0.065 0.000 1.757 116 C CB -0.351 27.439 27.740 0.083 0.000 2.445 116 C HN 0.555 nan 8.230 nan 0.000 0.571 117 R N 2.523 123.058 120.500 0.058 0.000 2.344 117 R HA 0.169 7.674 4.340 5.275 0.000 0.209 117 R C -0.359 175.970 176.300 0.048 0.000 0.886 117 R CA -0.104 56.029 56.100 0.054 0.000 1.040 117 R CB 0.148 30.476 30.300 0.047 0.000 1.114 117 R HN 0.691 nan 8.270 nan 0.000 0.547 118 D N 1.781 122.213 120.400 0.053 0.000 2.460 118 D HA 0.050 7.855 4.640 5.275 0.000 0.232 118 D C 1.213 177.540 176.300 0.044 0.000 1.079 118 D CA -0.445 53.598 54.000 0.071 0.000 0.864 118 D CB 1.941 42.802 40.800 0.100 0.000 1.048 118 D HN -0.070 nan 8.370 nan 0.000 0.523 119 V N 2.538 122.422 119.914 -0.050 0.000 3.305 119 V HA -0.062 7.223 4.120 5.275 0.000 0.269 119 V C 1.097 177.073 176.094 -0.197 0.000 1.157 119 V CA 1.004 63.205 62.300 -0.165 0.000 1.157 119 V CB -1.424 30.195 31.823 -0.340 0.000 0.772 119 V HN 0.467 nan 8.190 nan 0.000 0.498 120 Y N 0.264 120.593 120.300 0.049 0.000 2.523 120 Y HA 0.164 7.879 4.550 5.275 0.000 0.279 120 Y C 2.654 178.590 175.900 0.060 0.000 1.139 120 Y CA 0.908 59.048 58.100 0.067 0.000 1.296 120 Y CB 0.075 38.572 38.460 0.061 0.000 1.045 120 Y HN 0.255 nan 8.280 nan 0.000 0.538 121 E N 1.385 121.689 120.200 0.174 0.000 2.051 121 E HA -0.159 7.356 4.350 5.275 0.000 0.192 121 E C -0.884 175.771 176.600 0.091 0.000 0.991 121 E CA 1.209 57.682 56.400 0.122 0.000 0.799 121 E CB -1.045 28.709 29.700 0.090 0.000 0.748 121 E HN 0.276 nan 8.360 nan 0.000 0.449 122 P HA -0.128 nan 4.420 nan 0.000 0.215 122 P C 1.222 178.547 177.300 0.042 0.000 1.157 122 P CA 2.393 65.518 63.100 0.043 0.000 0.874 122 P CB -0.276 31.443 31.700 0.032 0.000 0.790 123 A N -0.288 122.574 122.820 0.070 0.000 1.930 123 A HA -0.195 7.290 4.320 5.275 0.000 0.217 123 A C 2.258 179.905 177.584 0.105 0.000 1.175 123 A CA 1.307 53.390 52.037 0.076 0.000 0.627 123 A CB -0.985 18.092 19.000 0.128 0.000 0.815 123 A HN 0.048 nan 8.150 nan 0.000 0.443 124 R N -0.585 119.991 120.500 0.126 0.000 2.096 124 R HA -0.103 7.402 4.340 5.275 0.000 0.235 124 R C 2.249 178.609 176.300 0.100 0.000 1.127 124 R CA 1.196 57.368 56.100 0.119 0.000 0.968 124 R CB -0.411 29.956 30.300 0.112 0.000 0.861 124 R HN 0.511 nan 8.270 nan 0.000 0.440 125 A N 0.998 123.866 122.820 0.079 0.000 2.168 125 A HA -0.039 7.446 4.320 5.275 0.000 0.215 125 A C 0.780 178.402 177.584 0.063 0.000 1.152 125 A CA 0.365 52.438 52.037 0.061 0.000 0.716 125 A CB 0.027 19.050 19.000 0.038 0.000 0.794 125 A HN 0.177 nan 8.150 nan 0.000 0.465 126 Q N -1.220 118.632 119.800 0.087 0.000 2.395 126 Q HA 0.212 7.717 4.340 5.275 0.000 0.271 126 Q C -0.551 175.618 176.000 0.282 0.000 1.026 126 Q CA -0.038 55.837 55.803 0.120 0.000 0.900 126 Q CB 0.017 28.865 28.738 0.183 0.000 1.266 126 Q HN 0.438 nan 8.270 nan 0.000 0.430 127 F N 0.892 120.832 119.950 -0.016 0.000 2.969 127 F HA -0.320 7.375 4.527 5.279 0.000 0.273 127 F C 0.574 176.389 175.800 0.025 0.000 0.986 127 F CA 0.884 58.893 58.000 0.015 0.000 0.926 127 F CB -2.207 36.822 39.000 0.049 0.000 0.887 127 F HN 0.819 nan 8.300 nan 0.000 0.816 128 N N -0.717 118.047 118.700 0.106 0.000 2.721 128 N HA -0.182 7.723 4.740 5.275 0.000 0.249 128 N C 1.124 176.691 175.510 0.095 0.000 1.072 128 N CA 0.612 53.710 53.050 0.080 0.000 0.710 128 N CB -0.994 37.538 38.487 0.075 0.000 0.993 128 N HN 1.235 nan 8.380 nan 0.000 0.547 129 G N -0.815 108.049 108.800 0.107 0.000 2.176 129 G HA2 -0.338 6.788 3.960 5.275 0.000 0.253 129 G HA3 -0.338 6.788 3.960 5.275 0.000 0.253 129 G C 0.710 175.674 174.900 0.108 0.000 0.979 129 G CA 0.771 45.928 45.100 0.094 0.000 0.641 129 G HN 0.495 nan 8.290 nan 0.000 0.530 130 K N 0.287 120.773 120.400 0.143 0.000 2.323 130 K HA 0.447 7.932 4.320 5.275 0.000 0.197 130 K C 1.383 178.046 176.600 0.105 0.000 1.043 130 K CA 0.573 56.930 56.287 0.117 0.000 0.997 130 K CB 0.384 32.958 32.500 0.123 0.000 0.807 130 K HN 1.530 nan 8.250 nan 0.000 0.497 131 G N 1.393 110.287 108.800 0.156 0.000 2.712 131 G HA2 -0.219 6.906 3.960 5.275 0.000 0.686 131 G HA3 -0.219 6.906 3.960 5.275 0.000 0.686 131 G C -0.576 174.290 174.900 -0.057 0.000 1.321 131 G CA -0.428 44.744 45.100 0.121 0.000 0.813 131 G HN 0.104 nan 8.290 nan 0.000 0.599 132 S N -0.435 115.217 115.700 -0.079 0.000 2.565 132 S HA 0.587 8.222 4.470 5.275 0.000 0.276 132 S C 0.918 175.424 174.600 -0.157 0.000 1.326 132 S CA 0.436 58.406 58.200 -0.383 0.000 1.045 132 S CB 0.363 63.404 63.200 -0.264 0.000 0.918 132 S HN 1.634 nan 8.310 nan 0.000 0.505 133 Y N 1.945 122.124 120.300 -0.202 0.000 2.636 133 Y HA 0.555 8.269 4.550 5.273 0.000 0.260 133 Y C 0.899 176.827 175.900 0.046 0.000 1.177 133 Y CA -0.860 57.240 58.100 -0.001 0.000 1.209 133 Y CB -0.701 37.776 38.460 0.028 0.000 1.166 133 Y HN 0.579 nan 8.280 nan 0.000 0.531 134 G N 1.561 110.335 108.800 -0.044 0.000 2.684 134 G HA2 0.034 7.160 3.960 5.275 0.000 0.255 134 G HA3 0.034 7.160 3.960 5.275 0.000 0.255 134 G C 0.403 175.268 174.900 -0.059 0.000 1.219 134 G CA -0.202 44.895 45.100 -0.006 0.000 0.901 134 G HN 0.535 nan 8.290 nan 0.000 0.548 135 N N -0.614 118.024 118.700 -0.104 0.000 2.383 135 N HA 0.056 7.962 4.740 5.275 0.000 0.192 135 N C 1.727 177.098 175.510 -0.230 0.000 1.141 135 N CA 0.681 53.649 53.050 -0.137 0.000 0.851 135 N CB 0.118 38.569 38.487 -0.061 0.000 0.976 135 N HN 0.487 nan 8.380 nan 0.000 0.465 136 G N 0.217 108.783 108.800 -0.390 0.000 2.432 136 G HA2 -0.136 6.989 3.960 5.275 0.000 0.219 136 G HA3 -0.136 6.989 3.960 5.275 0.000 0.219 136 G C 1.403 176.086 174.900 -0.362 0.000 1.135 136 G CA 0.620 45.534 45.100 -0.310 0.000 0.767 136 G HN 0.462 nan 8.290 nan 0.000 0.550 137 G N 0.945 109.369 108.800 -0.628 0.000 2.408 137 G HA2 0.088 7.213 3.960 5.275 0.000 0.217 137 G HA3 0.088 7.213 3.960 5.275 0.000 0.217 137 G C 1.973 176.817 174.900 -0.093 0.000 1.150 137 G CA 1.389 46.360 45.100 -0.215 0.000 0.776 137 G HN 0.591 nan 8.290 nan 0.000 0.542 138 A N 1.317 124.071 122.820 -0.111 0.000 1.929 138 A HA 0.080 7.565 4.320 5.275 0.000 0.216 138 A C 2.390 179.955 177.584 -0.032 0.000 1.176 138 A CA 1.715 53.721 52.037 -0.052 0.000 0.628 138 A CB -0.436 18.540 19.000 -0.039 0.000 0.816 138 A HN 0.555 nan 8.150 nan 0.000 0.444 139 M N 0.168 119.741 119.600 -0.045 0.000 2.279 139 M HA -0.143 7.502 4.480 5.275 0.000 0.264 139 M C 1.590 177.888 176.300 -0.005 0.000 1.062 139 M CA 2.229 57.517 55.300 -0.020 0.000 1.099 139 M CB -0.328 32.256 32.600 -0.026 0.000 1.394 139 M HN 0.444 nan 8.290 nan 0.000 0.426 140 R N -0.250 120.250 120.500 -0.000 0.000 2.472 140 R HA 0.296 7.801 4.340 5.275 0.000 0.279 140 R C 1.195 177.528 176.300 0.055 0.000 0.953 140 R CA 0.024 56.142 56.100 0.030 0.000 1.088 140 R CB -0.119 30.202 30.300 0.035 0.000 1.197 140 R HN 0.255 nan 8.270 nan 0.000 0.536 141 V N 0.827 120.762 119.914 0.034 0.000 3.406 141 V HA 0.145 7.430 4.120 5.275 0.000 0.263 141 V C 2.099 178.207 176.094 0.022 0.000 1.172 141 V CA 1.199 63.525 62.300 0.042 0.000 1.140 141 V CB 0.274 32.109 31.823 0.019 0.000 0.784 141 V HN 0.497 nan 8.190 nan 0.000 0.467 142 A N 0.442 123.265 122.820 0.004 0.000 1.948 142 A HA -0.156 7.329 4.320 5.275 0.000 0.220 142 A C 2.334 179.890 177.584 -0.046 0.000 1.177 142 A CA 2.014 54.035 52.037 -0.027 0.000 0.636 142 A CB -1.253 17.727 19.000 -0.033 0.000 0.815 142 A HN 0.633 nan 8.150 nan 0.000 0.449 143 G N -0.027 108.763 108.800 -0.015 0.000 2.442 143 G HA2 -0.205 6.920 3.960 5.275 0.000 0.219 143 G HA3 -0.205 6.920 3.960 5.275 0.000 0.219 143 G C 1.377 176.250 174.900 -0.044 0.000 1.141 143 G CA 1.113 46.197 45.100 -0.027 0.000 0.763 143 G HN 0.407 nan 8.290 nan 0.000 0.554 144 I N 1.536 122.118 120.570 0.020 0.000 2.226 144 I HA -0.117 7.218 4.170 5.275 0.000 0.245 144 I C 2.781 178.939 176.117 0.068 0.000 1.100 144 I CA 1.316 62.666 61.300 0.082 0.000 1.374 144 I CB -1.115 36.939 38.000 0.090 0.000 1.057 144 I HN 0.112 nan 8.210 nan 0.000 0.413 145 S N 0.765 116.467 115.700 0.003 0.000 2.453 145 S HA 0.014 7.649 4.470 5.275 0.000 0.231 145 S C 2.055 176.604 174.600 -0.086 0.000 1.005 145 S CA 0.709 58.912 58.200 0.006 0.000 0.949 145 S CB -0.119 63.081 63.200 -0.001 0.000 0.774 145 S HN 0.382 nan 8.310 nan 0.000 0.510 146 L N 0.627 121.714 121.223 -0.228 0.000 2.179 146 L HA 0.037 7.542 4.340 5.275 0.000 0.208 146 L C 2.627 179.397 176.870 -0.166 0.000 1.096 146 L CA 1.055 55.622 54.840 -0.455 0.000 0.779 146 L CB -0.538 41.182 42.059 -0.564 0.000 0.922 146 L HN 0.333 nan 8.230 nan 0.000 0.443 147 A N -1.288 121.338 122.820 -0.323 0.000 1.984 147 A HA 0.003 7.488 4.320 5.275 0.000 0.214 147 A C 0.280 177.413 177.584 -0.753 0.000 1.173 147 A CA 0.558 52.059 52.037 -0.893 0.000 0.673 147 A CB -0.055 18.040 19.000 -1.508 0.000 0.830 147 A HN 0.292 nan 8.150 nan 0.000 0.453 148 Y N -0.288 119.923 120.300 -0.148 0.000 2.331 148 Y HA 0.343 8.059 4.550 5.278 0.000 0.334 148 Y C 1.308 177.248 175.900 0.066 0.000 0.960 148 Y CA -0.126 57.964 58.100 -0.016 0.000 1.130 148 Y CB 2.015 40.487 38.460 0.020 0.000 1.164 148 Y HN 0.192 nan 8.280 nan 0.000 0.458 149 S N -0.233 115.604 115.700 0.229 0.000 2.503 149 S HA 0.027 7.662 4.470 5.275 0.000 0.215 149 S C 0.703 175.448 174.600 0.241 0.000 1.003 149 S CA 0.063 58.405 58.200 0.236 0.000 0.910 149 S CB -0.056 63.252 63.200 0.181 0.000 0.790 149 S HN 0.510 nan 8.310 nan 0.000 0.514 150 S N 1.035 116.837 115.700 0.170 0.000 2.562 150 S HA 0.439 8.074 4.470 5.275 0.000 0.275 150 S C 1.071 175.630 174.600 -0.068 0.000 1.281 150 S CA -0.291 57.959 58.200 0.083 0.000 1.045 150 S CB 1.499 64.745 63.200 0.076 0.000 0.962 150 S HN 0.341 nan 8.310 nan 0.000 0.503 151 V N 3.752 123.557 119.914 -0.182 0.000 2.392 151 V HA -0.203 7.082 4.120 5.275 0.000 0.249 151 V C 2.387 178.328 176.094 -0.254 0.000 1.059 151 V CA 2.356 64.424 62.300 -0.387 0.000 1.051 151 V CB -1.040 30.606 31.823 -0.294 0.000 0.658 151 V HN 1.035 nan 8.190 nan 0.000 0.455 152 Q N -0.586 119.129 119.800 -0.143 0.000 2.061 152 Q HA -0.235 7.270 4.340 5.275 0.000 0.204 152 Q C 2.076 177.947 176.000 -0.215 0.000 0.984 152 Q CA 2.176 57.892 55.803 -0.144 0.000 0.846 152 Q CB -0.253 28.432 28.738 -0.088 0.000 0.902 152 Q HN 0.666 nan 8.270 nan 0.000 0.421 153 D N -0.239 120.069 120.400 -0.154 0.000 2.117 153 D HA -0.107 7.698 4.640 5.275 0.000 0.198 153 D C 2.006 178.155 176.300 -0.252 0.000 0.982 153 D CA 0.751 54.631 54.000 -0.200 0.000 0.828 153 D CB -0.153 40.694 40.800 0.078 0.000 0.967 153 D HN 0.034 nan 8.370 nan 0.000 0.464 154 V N 1.082 120.896 119.914 -0.166 0.000 2.287 154 V HA -0.289 6.997 4.120 5.275 0.000 0.248 154 V C 2.482 178.432 176.094 -0.241 0.000 1.053 154 V CA 1.761 63.961 62.300 -0.167 0.000 1.027 154 V CB -0.514 31.162 31.823 -0.245 0.000 0.646 154 V HN 0.221 nan 8.190 nan 0.000 0.447 155 Q N -0.395 119.230 119.800 -0.291 0.000 2.079 155 Q HA -0.239 7.266 4.340 5.275 0.000 0.200 155 Q C 2.390 178.183 176.000 -0.345 0.000 0.974 155 Q CA 1.810 57.446 55.803 -0.278 0.000 0.840 155 Q CB -0.238 28.353 28.738 -0.246 0.000 0.898 155 Q HN 0.612 nan 8.270 nan 0.000 0.430 156 K N 0.370 120.478 120.400 -0.486 0.000 2.025 156 K HA -0.126 7.359 4.320 5.275 0.000 0.207 156 K C 1.554 177.663 176.600 -0.818 0.000 1.049 156 K CA 1.301 57.164 56.287 -0.706 0.000 0.933 156 K CB -0.025 31.891 32.500 -0.973 0.000 0.714 156 K HN 0.131 nan 8.250 nan 0.000 0.438 157 F N 0.392 120.032 119.950 -0.518 0.000 2.473 157 F HA 0.150 7.845 4.527 5.281 0.000 0.294 157 F C 2.347 177.863 175.800 -0.473 0.000 1.103 157 F CA 0.217 57.803 58.000 -0.689 0.000 1.442 157 F CB -0.060 38.445 39.000 -0.825 0.000 1.097 157 F HN 0.111 nan 8.300 nan 0.000 0.547 158 A N 0.824 123.538 122.820 -0.176 0.000 1.883 158 A HA -0.248 7.237 4.320 5.275 0.000 0.217 158 A C 2.271 179.786 177.584 -0.115 0.000 1.186 158 A CA 1.980 53.952 52.037 -0.109 0.000 0.624 158 A CB -0.785 18.149 19.000 -0.110 0.000 0.822 158 A HN 0.342 nan 8.150 nan 0.000 0.444 159 R N -0.535 119.842 120.500 -0.205 0.000 2.066 159 R HA -0.035 7.470 4.340 5.275 0.000 0.232 159 R C 2.092 178.264 176.300 -0.214 0.000 1.131 159 R CA 1.536 57.497 56.100 -0.233 0.000 0.955 159 R CB -0.385 29.684 30.300 -0.385 0.000 0.851 159 R HN 0.519 nan 8.270 nan 0.000 0.432 160 L N 0.629 121.685 121.223 -0.278 0.000 2.027 160 L HA -0.171 7.334 4.340 5.275 0.000 0.206 160 L C 2.730 179.664 176.870 0.107 0.000 1.074 160 L CA 1.655 56.409 54.840 -0.142 0.000 0.745 160 L CB -0.498 41.350 42.059 -0.350 0.000 0.898 160 L HN 0.383 nan 8.230 nan 0.000 0.433 161 S N 0.149 115.833 115.700 -0.028 0.000 2.370 161 S HA -0.207 7.428 4.470 5.275 0.000 0.226 161 S C 2.168 176.967 174.600 0.333 0.000 1.033 161 S CA 0.945 59.326 58.200 0.301 0.000 1.011 161 S CB -0.592 62.782 63.200 0.291 0.000 0.852 161 S HN 0.360 nan 8.310 nan 0.000 0.457 162 A N 1.543 124.489 122.820 0.210 0.000 1.933 162 A HA -0.103 7.382 4.320 5.275 0.000 0.218 162 A C 2.293 180.069 177.584 0.319 0.000 1.175 162 A CA 1.521 53.695 52.037 0.229 0.000 0.628 162 A CB -0.844 18.263 19.000 0.179 0.000 0.814 162 A HN 0.662 nan 8.150 nan 0.000 0.444 163 Q N -0.614 119.368 119.800 0.304 0.000 2.436 163 Q HA 0.067 7.573 4.340 5.275 0.000 0.209 163 Q C 1.678 177.945 176.000 0.445 0.000 0.965 163 Q CA 0.410 56.425 55.803 0.354 0.000 0.910 163 Q CB -0.247 28.620 28.738 0.215 0.000 0.980 163 Q HN 0.689 nan 8.270 nan 0.000 0.491 164 L N -0.168 121.299 121.223 0.406 0.000 2.275 164 L HA -0.141 7.364 4.340 5.275 0.000 0.215 164 L C 2.157 179.186 176.870 0.265 0.000 1.119 164 L CA 1.547 56.549 54.840 0.270 0.000 0.790 164 L CB -0.201 42.054 42.059 0.327 0.000 0.919 164 L HN 0.387 nan 8.230 nan 0.000 0.443 165 T N -6.863 107.867 114.554 0.293 0.000 2.980 165 T HA 0.091 7.606 4.350 5.275 0.000 0.252 165 T C 0.297 174.995 174.700 -0.002 0.000 0.962 165 T CA -0.251 61.946 62.100 0.161 0.000 0.932 165 T CB 0.124 69.114 68.868 0.204 0.000 1.188 165 T HN 0.107 nan 8.240 nan 0.000 0.500 166 H N 0.766 119.921 119.070 0.143 0.000 2.791 166 H HA 0.794 8.516 4.556 5.277 0.000 0.272 166 H C 0.779 176.238 175.328 0.219 0.000 1.188 166 H CA -0.114 56.016 56.048 0.136 0.000 1.436 166 H CB 1.319 31.146 29.762 0.108 0.000 1.467 166 H HN 0.324 nan 8.280 nan 0.000 0.500 167 A N 2.100 125.067 122.820 0.246 0.000 2.123 167 A HA 0.012 7.498 4.320 5.275 0.000 0.214 167 A C 1.373 179.122 177.584 0.274 0.000 1.152 167 A CA 0.333 52.543 52.037 0.287 0.000 0.728 167 A CB 0.189 19.309 19.000 0.200 0.000 0.814 167 A HN 0.498 nan 8.150 nan 0.000 0.464 168 S N 0.424 116.206 115.700 0.136 0.000 2.549 168 S HA 0.204 7.839 4.470 5.275 0.000 0.283 168 S C 1.641 176.059 174.600 -0.304 0.000 1.320 168 S CA 0.270 58.471 58.200 0.002 0.000 1.058 168 S CB 0.649 63.870 63.200 0.035 0.000 0.882 168 S HN 0.719 nan 8.310 nan 0.000 0.498 169 S N 5.308 120.669 115.700 -0.565 0.000 2.400 169 S HA -0.117 7.518 4.470 5.275 0.000 0.232 169 S C 1.790 176.066 174.600 -0.539 0.000 1.025 169 S CA 1.131 58.607 58.200 -1.207 0.000 0.993 169 S CB -0.698 62.134 63.200 -0.613 0.000 0.808 169 S HN 0.745 nan 8.310 nan 0.000 0.478 170 L N 1.216 122.342 121.223 -0.161 0.000 2.131 170 L HA 0.007 7.512 4.340 5.275 0.000 0.210 170 L C 2.877 179.916 176.870 0.282 0.000 1.092 170 L CA 1.174 56.099 54.840 0.141 0.000 0.759 170 L CB -0.984 41.152 42.059 0.129 0.000 0.903 170 L HN 0.551 nan 8.230 nan 0.000 0.435 171 G N -0.325 108.558 108.800 0.139 0.000 2.417 171 G HA2 -0.264 6.861 3.960 5.275 0.000 0.212 171 G HA3 -0.264 6.861 3.960 5.275 0.000 0.212 171 G C 1.388 176.354 174.900 0.109 0.000 1.187 171 G CA 0.723 45.926 45.100 0.172 0.000 0.804 171 G HN 0.463 nan 8.290 nan 0.000 0.534 172 Y N 1.099 121.468 120.300 0.115 0.000 2.314 172 Y HA 0.114 7.822 4.550 5.263 0.000 0.293 172 Y C 2.186 178.063 175.900 -0.039 0.000 1.129 172 Y CA 0.757 58.880 58.100 0.039 0.000 1.201 172 Y CB -0.797 37.688 38.460 0.041 0.000 0.999 172 Y HN 0.028 nan 8.280 nan 0.000 0.541 173 N N 1.042 119.710 118.700 -0.053 0.000 2.309 173 N HA -0.076 7.829 4.740 5.275 0.000 0.182 173 N C 2.056 177.293 175.510 -0.455 0.000 1.018 173 N CA 1.348 54.307 53.050 -0.152 0.000 0.876 173 N CB -0.753 37.638 38.487 -0.159 0.000 0.972 173 N HN 0.648 nan 8.380 nan 0.000 0.434 174 G N 0.374 108.955 108.800 -0.366 0.000 2.403 174 G HA2 -0.104 7.021 3.960 5.275 0.000 0.216 174 G HA3 -0.104 7.021 3.960 5.275 0.000 0.216 174 G C 1.653 176.456 174.900 -0.162 0.000 1.154 174 G CA 0.909 45.796 45.100 -0.355 0.000 0.784 174 G HN 0.400 nan 8.290 nan 0.000 0.538 175 A N 0.953 123.730 122.820 -0.072 0.000 1.908 175 A HA -0.029 7.456 4.320 5.275 0.000 0.218 175 A C 2.387 179.928 177.584 -0.071 0.000 1.181 175 A CA 1.415 53.426 52.037 -0.043 0.000 0.627 175 A CB -0.401 18.606 19.000 0.011 0.000 0.818 175 A HN 0.381 nan 8.150 nan 0.000 0.445 176 I N -0.971 119.544 120.570 -0.092 0.000 2.226 176 I HA -0.220 7.116 4.170 5.275 0.000 0.245 176 I C 2.415 178.440 176.117 -0.155 0.000 1.100 176 I CA 1.118 62.344 61.300 -0.123 0.000 1.374 176 I CB -0.266 37.665 38.000 -0.115 0.000 1.057 176 I HN 0.393 nan 8.210 nan 0.000 0.413 177 L N 0.762 121.869 121.223 -0.194 0.000 2.017 177 L HA -0.240 7.265 4.340 5.275 0.000 0.208 177 L C 2.491 179.307 176.870 -0.091 0.000 1.073 177 L CA 1.938 56.679 54.840 -0.165 0.000 0.745 177 L CB -0.889 41.032 42.059 -0.230 0.000 0.894 177 L HN 0.195 nan 8.230 nan 0.000 0.432 178 Q N -0.056 119.702 119.800 -0.071 0.000 2.050 178 Q HA -0.147 7.358 4.340 5.275 0.000 0.202 178 Q C 2.162 178.140 176.000 -0.037 0.000 0.980 178 Q CA 2.355 58.141 55.803 -0.029 0.000 0.840 178 Q CB -0.610 28.117 28.738 -0.019 0.000 0.898 178 Q HN 0.581 nan 8.270 nan 0.000 0.424 179 A N 0.028 122.814 122.820 -0.057 0.000 1.933 179 A HA -0.132 7.353 4.320 5.275 0.000 0.218 179 A C 2.148 179.697 177.584 -0.058 0.000 1.175 179 A CA 1.503 53.508 52.037 -0.053 0.000 0.628 179 A CB -0.753 18.207 19.000 -0.067 0.000 0.814 179 A HN 0.460 nan 8.150 nan 0.000 0.444 180 L N -0.995 120.160 121.223 -0.114 0.000 2.093 180 L HA -0.139 7.366 4.340 5.275 0.000 0.208 180 L C 3.071 179.889 176.870 -0.087 0.000 1.085 180 L CA 0.875 55.625 54.840 -0.149 0.000 0.755 180 L CB -0.484 41.415 42.059 -0.266 0.000 0.904 180 L HN 0.430 nan 8.230 nan 0.000 0.435 181 A N -0.271 122.505 122.820 -0.073 0.000 1.877 181 A HA -0.148 7.337 4.320 5.275 0.000 0.216 181 A C 2.335 179.945 177.584 0.045 0.000 1.186 181 A CA 1.786 53.815 52.037 -0.013 0.000 0.620 181 A CB -0.817 18.249 19.000 0.110 0.000 0.822 181 A HN 0.168 nan 8.150 nan 0.000 0.443 182 V N -0.281 119.635 119.914 0.003 0.000 2.295 182 V HA -0.295 6.990 4.120 5.275 0.000 0.246 182 V C 2.486 178.585 176.094 0.007 0.000 1.049 182 V CA 2.537 64.825 62.300 -0.021 0.000 1.024 182 V CB -1.080 30.719 31.823 -0.040 0.000 0.648 182 V HN 0.890 nan 8.190 nan 0.000 0.447 183 H N 0.074 119.102 119.070 -0.069 0.000 2.319 183 H HA -0.177 7.553 4.556 5.291 0.000 0.297 183 H C 2.036 177.352 175.328 -0.020 0.000 1.097 183 H CA 2.138 58.153 56.048 -0.054 0.000 1.285 183 H CB -0.220 29.492 29.762 -0.083 0.000 1.368 183 H HN 0.343 nan 8.280 nan 0.000 0.495 184 L N -0.289 120.891 121.223 -0.072 0.000 2.093 184 L HA -0.076 7.429 4.340 5.275 0.000 0.208 184 L C 2.895 179.837 176.870 0.120 0.000 1.085 184 L CA 0.792 55.580 54.840 -0.087 0.000 0.755 184 L CB -0.645 41.230 42.059 -0.307 0.000 0.904 184 L HN 0.481 nan 8.230 nan 0.000 0.435 185 A N 0.307 123.254 122.820 0.212 0.000 1.902 185 A HA -0.159 7.326 4.320 5.275 0.000 0.217 185 A C 2.228 179.898 177.584 0.143 0.000 1.181 185 A CA 1.312 53.492 52.037 0.238 0.000 0.623 185 A CB -0.676 18.333 19.000 0.015 0.000 0.818 185 A HN 0.357 nan 8.150 nan 0.000 0.443 186 L N -0.651 120.588 121.223 0.027 0.000 2.191 186 L HA -0.240 7.265 4.340 5.275 0.000 0.212 186 L C 2.717 179.598 176.870 0.018 0.000 1.103 186 L CA 1.291 56.142 54.840 0.018 0.000 0.769 186 L CB -0.456 41.590 42.059 -0.022 0.000 0.908 186 L HN 0.515 nan 8.230 nan 0.000 0.438 187 Q N -0.106 119.669 119.800 -0.041 0.000 2.311 187 Q HA 0.034 7.539 4.340 5.275 0.000 0.203 187 Q C 1.128 177.163 176.000 0.058 0.000 0.954 187 Q CA 0.632 56.422 55.803 -0.023 0.000 0.885 187 Q CB 0.160 28.849 28.738 -0.082 0.000 0.963 187 Q HN 0.576 nan 8.270 nan 0.000 0.471 188 G N 0.944 109.820 108.800 0.125 0.000 2.341 188 G HA2 -0.214 6.911 3.960 5.275 0.000 0.278 188 G HA3 -0.214 6.911 3.960 5.275 0.000 0.278 188 G C 0.348 175.389 174.900 0.235 0.000 1.111 188 G CA 0.169 45.369 45.100 0.167 0.000 0.982 188 G HN 0.187 nan 8.290 nan 0.000 0.502 189 V N 0.324 120.423 119.914 0.308 0.000 2.320 189 V HA 0.404 7.689 4.120 5.275 0.000 0.219 189 V C 1.984 178.236 176.094 0.263 0.000 1.055 189 V CA 1.667 64.114 62.300 0.246 0.000 1.054 189 V CB -0.609 31.368 31.823 0.257 0.000 0.671 189 V HN 1.485 nan 8.190 nan 0.000 0.474 190 S N 0.811 116.706 115.700 0.326 0.000 3.783 190 S HA -0.105 7.530 4.470 5.275 0.000 0.497 190 S C 0.097 174.808 174.600 0.185 0.000 0.804 190 S CA 0.225 58.593 58.200 0.280 0.000 1.361 190 S CB -0.953 62.432 63.200 0.308 0.000 0.873 190 S HN 1.008 nan 8.310 nan 0.000 0.671 191 S N 0.353 116.154 115.700 0.168 0.000 2.610 191 S HA 0.661 8.296 4.470 5.275 0.000 0.273 191 S C 1.350 175.967 174.600 0.027 0.000 1.274 191 S CA -0.028 58.196 58.200 0.041 0.000 1.023 191 S CB 1.862 65.021 63.200 -0.068 0.000 0.962 191 S HN 0.637 nan 8.310 nan 0.000 0.523 192 S N 0.470 116.123 115.700 -0.079 0.000 2.356 192 S HA -0.213 7.422 4.470 5.275 0.000 0.223 192 S C 1.721 176.330 174.600 0.015 0.000 1.032 192 S CA 1.715 59.850 58.200 -0.108 0.000 1.005 192 S CB -0.752 62.333 63.200 -0.192 0.000 0.867 192 S HN 0.870 nan 8.310 nan 0.000 0.449 193 E N -0.630 119.540 120.200 -0.051 0.000 2.058 193 E HA -0.228 7.287 4.350 5.275 0.000 0.194 193 E C 1.911 178.550 176.600 0.066 0.000 0.997 193 E CA 1.536 57.909 56.400 -0.044 0.000 0.801 193 E CB -0.185 29.410 29.700 -0.174 0.000 0.746 193 E HN 0.635 nan 8.360 nan 0.000 0.450 194 H N -0.950 118.186 119.070 0.109 0.000 2.428 194 H HA -0.069 7.651 4.556 5.274 0.000 0.296 194 H C 1.753 177.175 175.328 0.156 0.000 1.062 194 H CA 1.074 57.188 56.048 0.111 0.000 1.350 194 H CB -0.523 29.297 29.762 0.096 0.000 1.403 194 H HN 0.270 nan 8.280 nan 0.000 0.533 195 F N 1.039 121.083 119.950 0.156 0.000 2.069 195 F HA -0.194 7.527 4.527 5.323 0.000 0.298 195 F C 2.422 178.294 175.800 0.120 0.000 1.113 195 F CA 1.060 59.135 58.000 0.126 0.000 1.214 195 F CB -0.441 38.615 39.000 0.094 0.000 0.978 195 F HN 0.015 nan 8.300 nan 0.000 0.474 196 L N 0.170 121.634 121.223 0.402 0.000 2.012 196 L HA -0.263 7.243 4.340 5.275 0.000 0.210 196 L C 2.450 179.409 176.870 0.148 0.000 1.073 196 L CA 1.930 56.925 54.840 0.258 0.000 0.748 196 L CB -0.652 41.532 42.059 0.208 0.000 0.891 196 L HN 0.268 nan 8.230 nan 0.000 0.431 197 E N -0.615 119.673 120.200 0.147 0.000 2.049 197 E HA -0.315 7.200 4.350 5.275 0.000 0.198 197 E C 2.162 178.800 176.600 0.063 0.000 1.007 197 E CA 1.635 58.101 56.400 0.109 0.000 0.809 197 E CB -0.102 29.688 29.700 0.150 0.000 0.749 197 E HN 0.581 nan 8.360 nan 0.000 0.450 198 Q N 0.186 120.020 119.800 0.056 0.000 2.084 198 Q HA -0.148 7.357 4.340 5.275 0.000 0.202 198 Q C 2.426 178.475 176.000 0.081 0.000 0.978 198 Q CA 1.025 56.847 55.803 0.032 0.000 0.844 198 Q CB -0.076 28.681 28.738 0.032 0.000 0.898 198 Q HN 0.324 nan 8.270 nan 0.000 0.426 199 L N 0.069 121.313 121.223 0.036 0.000 2.027 199 L HA -0.198 7.308 4.340 5.275 0.000 0.206 199 L C 2.399 179.320 176.870 0.085 0.000 1.074 199 L CA 0.489 55.361 54.840 0.053 0.000 0.745 199 L CB -0.481 41.577 42.059 -0.002 0.000 0.898 199 L HN 0.265 nan 8.230 nan 0.000 0.433 200 L N 0.607 121.874 121.223 0.075 0.000 2.013 200 L HA -0.151 7.355 4.340 5.275 0.000 0.212 200 L C 2.383 179.274 176.870 0.035 0.000 1.073 200 L CA 2.267 57.147 54.840 0.067 0.000 0.753 200 L CB -1.217 40.882 42.059 0.067 0.000 0.890 200 L HN 0.179 nan 8.230 nan 0.000 0.432 201 G N -1.876 106.921 108.800 -0.006 0.000 2.442 201 G HA2 -0.286 6.839 3.960 5.275 0.000 0.219 201 G HA3 -0.286 6.839 3.960 5.275 0.000 0.219 201 G C 1.536 176.365 174.900 -0.118 0.000 1.141 201 G CA 0.965 46.015 45.100 -0.084 0.000 0.763 201 G HN 0.565 nan 8.290 nan 0.000 0.554 202 H N -0.380 118.672 119.070 -0.030 0.000 2.333 202 H HA 0.041 4.548 4.556 -0.082 0.000 0.302 202 H C 2.783 178.090 175.328 -0.035 0.000 1.075 202 H CA 1.299 57.320 56.048 -0.046 0.000 1.348 202 H CB -0.022 29.698 29.762 -0.071 0.000 1.393 202 H HN 0.207 nan 8.280 nan 0.000 0.509 203 M N 0.782 120.441 119.600 0.098 0.000 2.175 203 M HA -0.093 7.552 4.480 5.275 0.000 0.264 203 M C 2.015 178.347 176.300 0.052 0.000 1.063 203 M CA 1.039 56.378 55.300 0.065 0.000 1.119 203 M CB -0.969 31.683 32.600 0.086 0.000 1.377 203 M HN 0.287 nan 8.290 nan 0.000 0.415 204 E N 0.255 120.475 120.200 0.035 0.000 2.118 204 E HA -0.207 7.308 4.350 5.275 0.000 0.195 204 E C 1.971 178.574 176.600 0.005 0.000 0.992 204 E CA 1.301 57.711 56.400 0.017 0.000 0.804 204 E CB -0.054 29.647 29.700 0.002 0.000 0.741 204 E HN 0.617 nan 8.360 nan 0.000 0.458 205 E N 0.472 120.670 120.200 -0.003 0.000 2.046 205 E HA -0.125 7.390 4.350 5.275 0.000 0.190 205 E C 2.226 178.830 176.600 0.007 0.000 0.982 205 E CA 0.657 57.052 56.400 -0.008 0.000 0.800 205 E CB -0.016 29.671 29.700 -0.023 0.000 0.756 205 E HN 0.202 nan 8.360 nan 0.000 0.449 206 L N 1.031 122.266 121.223 0.021 0.000 2.093 206 L HA -0.153 7.352 4.340 5.275 0.000 0.208 206 L C 1.988 178.876 176.870 0.030 0.000 1.085 206 L CA 1.076 55.931 54.840 0.025 0.000 0.755 206 L CB -0.210 41.864 42.059 0.025 0.000 0.904 206 L HN 0.096 nan 8.230 nan 0.000 0.435 207 E N -0.235 119.984 120.200 0.032 0.000 2.502 207 E HA -0.035 7.480 4.350 5.275 0.000 0.194 207 E C 1.807 178.412 176.600 0.008 0.000 1.062 207 E CA 0.429 56.847 56.400 0.030 0.000 0.867 207 E CB 0.115 29.845 29.700 0.049 0.000 0.888 207 E HN 0.498 nan 8.360 nan 0.000 0.510 208 G N 0.836 109.639 108.800 0.005 0.000 3.088 208 G HA2 -0.053 7.072 3.960 5.275 0.000 0.217 208 G HA3 -0.053 7.072 3.960 5.275 0.000 0.217 208 G C 0.198 175.095 174.900 -0.005 0.000 1.159 208 G CA -0.301 44.796 45.100 -0.004 0.000 0.760 208 G HN 0.058 nan 8.290 nan 0.000 0.550 209 D N 0.564 120.965 120.400 0.002 0.000 2.382 209 D HA 0.372 8.177 4.640 5.275 0.000 0.245 209 D C 1.543 177.845 176.300 0.002 0.000 1.120 209 D CA 0.292 54.295 54.000 0.004 0.000 0.890 209 D CB 1.678 42.488 40.800 0.017 0.000 1.201 209 D HN 0.023 nan 8.370 nan 0.000 0.433 210 A N 2.565 125.385 122.820 -0.001 0.000 1.915 210 A HA -0.332 7.154 4.320 5.275 0.000 0.220 210 A C 1.978 179.561 177.584 -0.000 0.000 1.198 210 A CA 2.156 54.191 52.037 -0.004 0.000 0.647 210 A CB -0.600 18.398 19.000 -0.003 0.000 0.825 210 A HN 0.559 nan 8.150 nan 0.000 0.456 211 Q N -0.125 119.684 119.800 0.016 0.000 2.124 211 Q HA -0.098 7.407 4.340 5.275 0.000 0.202 211 Q C 2.246 178.246 176.000 -0.000 0.000 0.977 211 Q CA 2.121 57.940 55.803 0.026 0.000 0.850 211 Q CB -0.403 28.381 28.738 0.078 0.000 0.901 211 Q HN 0.595 nan 8.270 nan 0.000 0.429 212 S N -0.995 114.704 115.700 -0.001 0.000 2.356 212 S HA -0.113 7.522 4.470 5.275 0.000 0.223 212 S C 1.866 176.435 174.600 -0.052 0.000 1.032 212 S CA 1.278 59.459 58.200 -0.032 0.000 1.005 212 S CB -0.319 62.878 63.200 -0.005 0.000 0.867 212 S HN 0.273 nan 8.310 nan 0.000 0.449 213 V N 1.770 121.660 119.914 -0.039 0.000 2.307 213 V HA -0.100 7.185 4.120 5.275 0.000 0.245 213 V C 2.245 178.304 176.094 -0.058 0.000 1.045 213 V CA 1.346 63.616 62.300 -0.050 0.000 1.024 213 V CB -0.667 31.134 31.823 -0.036 0.000 0.651 213 V HN 0.336 nan 8.190 nan 0.000 0.449 214 L N 0.655 121.852 121.223 -0.043 0.000 2.012 214 L HA -0.198 7.307 4.340 5.275 0.000 0.210 214 L C 2.115 178.951 176.870 -0.056 0.000 1.073 214 L CA 2.161 56.977 54.840 -0.040 0.000 0.748 214 L CB -0.987 41.060 42.059 -0.021 0.000 0.891 214 L HN 0.312 nan 8.230 nan 0.000 0.431 215 D N -0.257 120.104 120.400 -0.065 0.000 2.117 215 D HA -0.153 7.652 4.640 5.275 0.000 0.197 215 D C 2.191 178.404 176.300 -0.144 0.000 0.987 215 D CA 1.538 55.483 54.000 -0.090 0.000 0.829 215 D CB -0.279 40.463 40.800 -0.097 0.000 0.961 215 D HN 0.501 nan 8.370 nan 0.000 0.460 216 A N 0.917 123.638 122.820 -0.165 0.000 1.877 216 A HA -0.221 7.264 4.320 5.275 0.000 0.216 216 A C 2.113 179.582 177.584 -0.191 0.000 1.186 216 A CA 2.114 54.012 52.037 -0.231 0.000 0.620 216 A CB -0.530 18.338 19.000 -0.221 0.000 0.822 216 A HN 0.169 nan 8.150 nan 0.000 0.443 217 K N 0.243 120.564 120.400 -0.132 0.000 2.044 217 K HA -0.181 7.304 4.320 5.275 0.000 0.210 217 K C 1.658 178.202 176.600 -0.092 0.000 1.049 217 K CA 2.016 58.243 56.287 -0.101 0.000 0.927 217 K CB -0.246 32.211 32.500 -0.072 0.000 0.713 217 K HN 0.611 nan 8.250 nan 0.000 0.443 218 E N -0.192 119.956 120.200 -0.085 0.000 2.511 218 E HA -0.054 7.461 4.350 5.275 0.000 0.196 218 E C 1.156 177.708 176.600 -0.080 0.000 1.066 218 E CA 0.078 56.441 56.400 -0.063 0.000 0.871 218 E CB 0.205 29.881 29.700 -0.039 0.000 0.863 218 E HN 0.284 nan 8.360 nan 0.000 0.520 219 L N -0.569 120.571 121.223 -0.138 0.000 2.616 219 L HA 0.133 7.638 4.340 5.275 0.000 0.229 219 L C 1.246 178.025 176.870 -0.151 0.000 1.110 219 L CA 0.871 55.605 54.840 -0.178 0.000 0.884 219 L CB 0.184 42.045 42.059 -0.330 0.000 1.115 219 L HN 0.323 nan 8.230 nan 0.000 0.481 220 G N 0.480 109.201 108.800 -0.132 0.000 2.176 220 G HA2 -0.294 6.831 3.960 5.275 0.000 0.253 220 G HA3 -0.294 6.831 3.960 5.275 0.000 0.253 220 G C 0.332 175.151 174.900 -0.136 0.000 0.979 220 G CA 0.308 45.343 45.100 -0.109 0.000 0.641 220 G HN 0.311 nan 8.290 nan 0.000 0.530 221 M N 0.707 120.187 119.600 -0.200 0.000 2.291 221 M HA 0.465 8.110 4.480 5.275 0.000 0.324 221 M C 0.714 176.902 176.300 -0.187 0.000 1.148 221 M CA -0.274 54.885 55.300 -0.234 0.000 1.104 221 M CB 0.639 33.002 32.600 -0.394 0.000 1.483 221 M HN 0.327 nan 8.290 nan 0.000 0.467 222 E N 0.853 120.953 120.200 -0.166 0.000 1.964 222 E HA 0.228 7.743 4.350 5.275 0.000 0.264 222 E C -0.535 175.991 176.600 -0.124 0.000 1.120 222 E CA -0.655 55.672 56.400 -0.122 0.000 1.061 222 E CB -0.366 29.279 29.700 -0.091 0.000 1.190 222 E HN 0.642 nan 8.360 nan 0.000 0.459 223 E N 3.094 123.218 120.200 -0.128 0.000 3.043 223 E HA -0.335 7.181 4.350 5.275 0.000 0.307 223 E C -0.378 176.152 176.600 -0.118 0.000 1.206 223 E CA 0.632 56.957 56.400 -0.126 0.000 1.170 223 E CB -0.022 29.626 29.700 -0.086 0.000 1.228 223 E HN 0.609 nan 8.360 nan 0.000 0.463 224 R N -1.479 118.966 120.500 -0.092 0.000 3.333 224 R HA -0.129 7.376 4.340 5.275 0.000 0.256 224 R C -1.725 174.518 176.300 -0.096 0.000 1.010 224 R CA 0.444 56.512 56.100 -0.054 0.000 0.680 224 R CB -1.476 28.808 30.300 -0.028 0.000 1.102 224 R HN 0.574 nan 8.270 nan 0.000 0.440 225 P HA -0.202 nan 4.420 nan 0.000 0.216 225 P C 0.955 178.094 177.300 -0.269 0.000 1.150 225 P CA 1.461 64.358 63.100 -0.339 0.000 0.837 225 P CB -0.030 31.258 31.700 -0.687 0.000 0.786 226 Y N 0.546 120.838 120.300 -0.013 0.000 2.220 226 Y HA -0.068 7.657 4.550 5.292 0.000 0.291 226 Y C 2.872 178.792 175.900 0.034 0.000 1.129 226 Y CA 1.472 59.596 58.100 0.040 0.000 1.161 226 Y CB -1.175 37.313 38.460 0.046 0.000 0.997 226 Y HN -0.065 nan 8.280 nan 0.000 0.522 227 S N -0.330 115.462 115.700 0.152 0.000 2.368 227 S HA -0.211 7.425 4.470 5.275 0.000 0.225 227 S C 2.245 176.879 174.600 0.057 0.000 1.030 227 S CA 1.497 59.754 58.200 0.094 0.000 0.999 227 S CB -0.696 62.540 63.200 0.059 0.000 0.844 227 S HN 0.623 nan 8.310 nan 0.000 0.459 228 S N 1.976 117.687 115.700 0.019 0.000 2.402 228 S HA -0.008 7.628 4.470 5.275 0.000 0.229 228 S C 1.778 176.388 174.600 0.017 0.000 1.021 228 S CA 0.564 58.765 58.200 0.002 0.000 0.974 228 S CB -0.301 62.879 63.200 -0.033 0.000 0.800 228 S HN 0.390 nan 8.310 nan 0.000 0.484 229 R N 0.596 121.113 120.500 0.028 0.000 2.115 229 R HA 0.254 7.760 4.340 5.275 0.000 0.226 229 R C 2.262 178.615 176.300 0.088 0.000 1.100 229 R CA 1.075 57.204 56.100 0.049 0.000 0.980 229 R CB -0.476 29.856 30.300 0.054 0.000 0.875 229 R HN 0.409 nan 8.270 nan 0.000 0.445 230 L N 0.672 121.964 121.223 0.115 0.000 2.141 230 L HA -0.145 7.361 4.340 5.275 0.000 0.209 230 L C 2.224 179.157 176.870 0.105 0.000 1.094 230 L CA 1.269 56.189 54.840 0.133 0.000 0.763 230 L CB -0.272 41.873 42.059 0.143 0.000 0.908 230 L HN 0.118 nan 8.230 nan 0.000 0.437 231 K N 0.392 120.838 120.400 0.076 0.000 2.057 231 K HA -0.203 7.282 4.320 5.275 0.000 0.207 231 K C 2.139 178.772 176.600 0.054 0.000 1.049 231 K CA 1.412 57.734 56.287 0.058 0.000 0.931 231 K CB -0.084 32.440 32.500 0.039 0.000 0.714 231 K HN 0.236 nan 8.250 nan 0.000 0.440 232 K N 0.622 121.049 120.400 0.045 0.000 2.097 232 K HA -0.097 7.388 4.320 5.275 0.000 0.206 232 K C 2.056 178.682 176.600 0.043 0.000 1.049 232 K CA 0.942 57.246 56.287 0.028 0.000 0.933 232 K CB -0.087 32.417 32.500 0.006 0.000 0.717 232 K HN -0.080 nan 8.250 nan 0.000 0.442 233 V N 0.767 120.732 119.914 0.085 0.000 2.332 233 V HA -0.246 7.039 4.120 5.275 0.000 0.248 233 V C 2.302 178.504 176.094 0.180 0.000 1.055 233 V CA 2.282 64.682 62.300 0.167 0.000 1.038 233 V CB -0.960 31.002 31.823 0.231 0.000 0.651 233 V HN 0.536 nan 8.190 nan 0.000 0.450 234 G N -0.929 107.946 108.800 0.126 0.000 2.421 234 G HA2 -0.232 6.893 3.960 5.275 0.000 0.216 234 G HA3 -0.232 6.893 3.960 5.275 0.000 0.216 234 G C 1.460 176.408 174.900 0.080 0.000 1.171 234 G CA 0.877 46.037 45.100 0.099 0.000 0.775 234 G HN 0.554 nan 8.290 nan 0.000 0.543 235 E N 0.015 120.253 120.200 0.064 0.000 2.038 235 E HA -0.093 7.422 4.350 5.275 0.000 0.195 235 E C 2.595 179.227 176.600 0.054 0.000 1.000 235 E CA 0.823 57.250 56.400 0.045 0.000 0.803 235 E CB -0.234 29.482 29.700 0.028 0.000 0.750 235 E HN 0.384 nan 8.360 nan 0.000 0.448 236 L N 0.534 121.795 121.223 0.063 0.000 2.042 236 L HA -0.225 7.281 4.340 5.275 0.000 0.210 236 L C 2.433 179.413 176.870 0.183 0.000 1.076 236 L CA 0.937 55.828 54.840 0.085 0.000 0.749 236 L CB -0.363 41.681 42.059 -0.024 0.000 0.893 236 L HN 0.191 nan 8.230 nan 0.000 0.432 237 L N -0.627 120.721 121.223 0.209 0.000 2.201 237 L HA -0.183 7.322 4.340 5.275 0.000 0.212 237 L C 1.708 178.611 176.870 0.055 0.000 1.105 237 L CA 0.743 55.663 54.840 0.133 0.000 0.775 237 L CB -0.444 41.658 42.059 0.072 0.000 0.913 237 L HN 0.277 nan 8.230 nan 0.000 0.440 238 D N -0.508 119.922 120.400 0.050 0.000 2.355 238 D HA -0.026 7.779 4.640 5.275 0.000 0.218 238 D C 0.727 177.040 176.300 0.022 0.000 1.004 238 D CA 0.489 54.503 54.000 0.024 0.000 0.880 238 D CB 0.129 40.942 40.800 0.022 0.000 0.911 238 D HN 0.397 nan 8.370 nan 0.000 0.528 239 Q N 0.746 120.567 119.800 0.035 0.000 2.261 239 Q HA 0.064 7.569 4.340 5.275 0.000 0.252 239 Q C 0.372 176.384 176.000 0.019 0.000 0.915 239 Q CA -0.357 55.463 55.803 0.027 0.000 0.915 239 Q CB 1.416 30.176 28.738 0.036 0.000 1.204 239 Q HN 0.014 nan 8.270 nan 0.000 0.421 240 D N 0.791 121.195 120.400 0.006 0.000 2.092 240 D HA -0.116 7.689 4.640 5.275 0.000 0.193 240 D C 0.166 176.461 176.300 -0.007 0.000 0.994 240 D CA 1.162 55.159 54.000 -0.006 0.000 0.828 240 D CB 0.126 40.920 40.800 -0.009 0.000 0.963 240 D HN 0.158 nan 8.370 nan 0.000 0.450 241 V N 0.449 120.365 119.914 0.005 0.000 2.638 241 V HA 0.462 7.747 4.120 5.275 0.000 0.306 241 V C -0.673 175.443 176.094 0.035 0.000 1.052 241 V CA -0.939 61.367 62.300 0.010 0.000 0.885 241 V CB 2.670 34.492 31.823 -0.001 0.000 0.999 241 V HN -0.087 nan 8.190 nan 0.000 0.424 242 V N 2.595 122.549 119.914 0.067 0.000 2.638 242 V HA 0.600 7.885 4.120 5.275 0.000 0.306 242 V C 0.274 176.435 176.094 0.111 0.000 1.052 242 V CA -0.648 61.699 62.300 0.078 0.000 0.885 242 V CB 1.960 33.839 31.823 0.092 0.000 0.999 242 V HN 0.978 nan 8.190 nan 0.000 0.424 243 S N 4.039 119.788 115.700 0.081 0.000 2.614 243 S HA 0.356 7.992 4.470 5.275 0.000 0.265 243 S C 0.983 175.650 174.600 0.111 0.000 1.303 243 S CA -0.345 57.913 58.200 0.096 0.000 1.000 243 S CB 1.090 64.324 63.200 0.055 0.000 0.935 243 S HN 0.654 nan 8.310 nan 0.000 0.551 244 R N 0.711 121.281 120.500 0.116 0.000 2.105 244 R HA -0.092 7.413 4.340 5.275 0.000 0.239 244 R C 2.098 178.403 176.300 0.008 0.000 1.135 244 R CA 1.947 58.084 56.100 0.063 0.000 0.967 244 R CB -0.437 29.855 30.300 -0.012 0.000 0.861 244 R HN 0.742 nan 8.270 nan 0.000 0.442 245 E N 0.284 120.488 120.200 0.007 0.000 2.077 245 E HA -0.214 7.301 4.350 5.275 0.000 0.193 245 E C 1.724 178.318 176.600 -0.010 0.000 0.989 245 E CA 1.250 57.647 56.400 -0.006 0.000 0.800 245 E CB -0.088 29.611 29.700 -0.000 0.000 0.746 245 E HN 0.368 nan 8.360 nan 0.000 0.452 246 E N 0.174 120.372 120.200 -0.003 0.000 2.077 246 E HA -0.169 7.346 4.350 5.275 0.000 0.193 246 E C 1.898 178.468 176.600 -0.050 0.000 0.989 246 E CA 1.171 57.561 56.400 -0.017 0.000 0.800 246 E CB 0.115 29.812 29.700 -0.004 0.000 0.746 246 E HN 0.073 nan 8.360 nan 0.000 0.452 247 V N 0.165 120.043 119.914 -0.060 0.000 2.295 247 V HA -0.250 7.035 4.120 5.275 0.000 0.246 247 V C 2.344 178.380 176.094 -0.098 0.000 1.049 247 V CA 1.505 63.718 62.300 -0.145 0.000 1.024 247 V CB -0.325 31.419 31.823 -0.133 0.000 0.648 247 V HN 0.212 nan 8.190 nan 0.000 0.447 248 V N -0.192 119.689 119.914 -0.055 0.000 2.343 248 V HA -0.261 7.025 4.120 5.275 0.000 0.247 248 V C 2.697 178.773 176.094 -0.029 0.000 1.051 248 V CA 2.357 64.635 62.300 -0.038 0.000 1.036 248 V CB -0.746 31.056 31.823 -0.034 0.000 0.654 248 V HN 0.646 nan 8.190 nan 0.000 0.451 249 S N -0.526 115.157 115.700 -0.028 0.000 2.368 249 S HA -0.217 7.418 4.470 5.275 0.000 0.225 249 S C 1.964 176.550 174.600 -0.023 0.000 1.030 249 S CA 1.695 59.883 58.200 -0.020 0.000 0.999 249 S CB -0.208 62.982 63.200 -0.018 0.000 0.844 249 S HN 0.652 nan 8.310 nan 0.000 0.459 250 E N 0.585 120.762 120.200 -0.039 0.000 2.122 250 E HA 0.124 7.639 4.350 5.275 0.000 0.190 250 E C 1.985 178.567 176.600 -0.029 0.000 0.977 250 E CA 0.795 57.171 56.400 -0.040 0.000 0.820 250 E CB -0.162 29.502 29.700 -0.061 0.000 0.770 250 E HN 0.544 nan 8.360 nan 0.000 0.462 251 L N -1.095 120.107 121.223 -0.035 0.000 2.609 251 L HA 0.303 7.808 4.340 5.275 0.000 0.230 251 L C 0.995 177.873 176.870 0.013 0.000 1.064 251 L CA 0.324 55.160 54.840 -0.008 0.000 0.873 251 L CB 0.366 42.410 42.059 -0.024 0.000 1.139 251 L HN 0.113 nan 8.230 nan 0.000 0.490 252 G N 2.092 110.891 108.800 -0.001 0.000 2.663 252 G HA2 -0.191 6.934 3.960 5.275 0.000 0.686 252 G HA3 -0.191 6.934 3.960 5.275 0.000 0.686 252 G C -0.555 174.342 174.900 -0.005 0.000 1.288 252 G CA -0.112 44.988 45.100 -0.000 0.000 0.836 252 G HN 0.405 nan 8.290 nan 0.000 0.584 253 N N -0.471 118.222 118.700 -0.012 0.000 2.527 253 N HA 0.484 8.389 4.740 5.275 0.000 0.279 253 N C 0.400 175.900 175.510 -0.016 0.000 1.571 253 N CA 0.798 53.841 53.050 -0.012 0.000 0.858 253 N CB 0.503 38.978 38.487 -0.019 0.000 1.422 253 N HN 1.377 nan 8.380 nan 0.000 0.491 254 G N -0.193 108.587 108.800 -0.033 0.000 2.820 254 G HA2 0.564 7.689 3.960 5.275 0.000 0.291 254 G HA3 0.564 7.689 3.960 5.275 0.000 0.291 254 G C 0.691 175.554 174.900 -0.062 0.000 1.323 254 G CA -0.900 44.175 45.100 -0.042 0.000 1.055 254 G HN 0.073 nan 8.290 nan 0.000 0.520 255 I N 0.897 121.433 120.570 -0.056 0.000 2.439 255 I HA 0.003 7.338 4.170 5.275 0.000 0.251 255 I C 2.096 178.142 176.117 -0.118 0.000 1.139 255 I CA 0.670 61.934 61.300 -0.060 0.000 1.438 255 I CB -0.232 37.748 38.000 -0.033 0.000 1.085 255 I HN 0.380 nan 8.210 nan 0.000 0.427 256 A N 1.067 123.770 122.820 -0.197 0.000 2.567 256 A HA 0.254 7.740 4.320 5.275 0.000 0.240 256 A C 1.605 178.933 177.584 -0.428 0.000 1.053 256 A CA 0.650 52.452 52.037 -0.392 0.000 0.755 256 A CB 0.233 18.705 19.000 -0.880 0.000 0.978 256 A HN 0.422 nan 8.150 nan 0.000 0.507 257 A N 2.742 125.421 122.820 -0.236 0.000 1.933 257 A HA -0.021 7.464 4.320 5.275 0.000 0.218 257 A C 1.552 179.191 177.584 0.091 0.000 1.175 257 A CA 1.856 53.897 52.037 0.008 0.000 0.628 257 A CB -0.827 18.290 19.000 0.195 0.000 0.814 257 A HN 1.440 nan 8.150 nan 0.000 0.444 258 F N -0.528 119.454 119.950 0.053 0.000 2.604 258 F HA 0.158 7.847 4.527 5.270 0.000 0.298 258 F C 1.380 177.121 175.800 -0.098 0.000 1.131 258 F CA 0.936 58.773 58.000 -0.272 0.000 1.457 258 F CB -0.384 38.202 39.000 -0.690 0.000 1.095 258 F HN 0.235 nan 8.300 nan 0.000 0.574 259 E N 0.239 120.262 120.200 -0.295 0.000 2.501 259 E HA 0.092 7.607 4.350 5.275 0.000 0.200 259 E C 1.156 177.727 176.600 -0.049 0.000 1.016 259 E CA 0.569 56.897 56.400 -0.121 0.000 0.921 259 E CB 0.193 29.785 29.700 -0.180 0.000 1.034 259 E HN 0.567 nan 8.360 nan 0.000 0.468 260 S N -1.652 114.041 115.700 -0.012 0.000 2.918 260 S HA 0.045 7.680 4.470 5.275 0.000 0.264 260 S C 1.827 176.484 174.600 0.094 0.000 1.078 260 S CA -0.189 58.031 58.200 0.034 0.000 0.918 260 S CB 0.076 63.278 63.200 0.004 0.000 0.882 260 S HN 0.023 nan 8.310 nan 0.000 0.466 261 V N 3.403 123.404 119.914 0.145 0.000 2.283 261 V HA 0.046 7.331 4.120 5.275 0.000 0.243 261 V C -0.854 175.359 176.094 0.197 0.000 1.039 261 V CA 1.713 64.112 62.300 0.166 0.000 1.016 261 V CB -1.570 30.358 31.823 0.175 0.000 0.650 261 V HN 0.304 nan 8.190 nan 0.000 0.449 262 P HA -0.125 nan 4.420 nan 0.000 0.216 262 P C 1.787 179.218 177.300 0.219 0.000 1.150 262 P CA 1.691 64.928 63.100 0.228 0.000 0.837 262 P CB -0.183 31.643 31.700 0.210 0.000 0.786 263 T N -0.550 114.111 114.554 0.179 0.000 2.708 263 T HA -0.151 7.364 4.350 5.275 0.000 0.266 263 T C 1.903 176.749 174.700 0.242 0.000 1.037 263 T CA 1.682 63.895 62.100 0.188 0.000 1.146 263 T CB -1.032 67.903 68.868 0.113 0.000 0.865 263 T HN 0.040 nan 8.240 nan 0.000 0.435 264 A N 1.259 124.194 122.820 0.191 0.000 1.892 264 A HA -0.127 7.359 4.320 5.275 0.000 0.218 264 A C 2.289 180.013 177.584 0.234 0.000 1.188 264 A CA 1.622 53.772 52.037 0.188 0.000 0.631 264 A CB -0.935 18.147 19.000 0.136 0.000 0.822 264 A HN 0.549 nan 8.150 nan 0.000 0.447 265 I N -2.225 118.495 120.570 0.249 0.000 2.226 265 I HA -0.263 7.072 4.170 5.275 0.000 0.245 265 I C 2.474 178.761 176.117 0.284 0.000 1.100 265 I CA 1.824 63.303 61.300 0.298 0.000 1.374 265 I CB -0.454 37.733 38.000 0.312 0.000 1.057 265 I HN 0.560 nan 8.210 nan 0.000 0.413 266 Y N 1.117 121.516 120.300 0.166 0.000 2.165 266 Y HA -0.331 7.382 4.550 5.271 0.000 0.286 266 Y C 2.706 178.669 175.900 0.105 0.000 1.155 266 Y CA 1.495 59.666 58.100 0.119 0.000 1.164 266 Y CB -0.566 37.969 38.460 0.126 0.000 0.978 266 Y HN 0.192 nan 8.280 nan 0.000 0.513 267 C N 0.113 119.552 119.300 0.231 0.000 2.413 267 C HA -0.218 7.407 4.460 5.275 0.000 0.277 267 C C 2.548 177.539 174.990 0.002 0.000 1.228 267 C CA 1.276 60.398 59.018 0.173 0.000 1.731 267 C CB -1.943 26.003 27.740 0.343 0.000 2.042 267 C HN 0.753 nan 8.230 nan 0.000 0.468 268 F N 1.614 121.531 119.950 -0.054 0.000 2.065 268 F HA -0.167 7.523 4.527 5.272 0.000 0.298 268 F C 2.065 177.714 175.800 -0.253 0.000 1.112 268 F CA 1.728 59.653 58.000 -0.125 0.000 1.212 268 F CB -0.738 38.172 39.000 -0.150 0.000 0.975 268 F HN 0.139 nan 8.300 nan 0.000 0.476 269 L N -0.097 120.781 121.223 -0.575 0.000 2.056 269 L HA -0.159 7.347 4.340 5.275 0.000 0.207 269 L C 2.794 179.307 176.870 -0.595 0.000 1.078 269 L CA 1.363 55.770 54.840 -0.722 0.000 0.749 269 L CB -0.801 41.017 42.059 -0.401 0.000 0.901 269 L HN 0.099 nan 8.230 nan 0.000 0.433 270 R N 0.204 120.323 120.500 -0.635 0.000 2.096 270 R HA -0.141 7.365 4.340 5.275 0.000 0.235 270 R C 1.848 177.874 176.300 -0.457 0.000 1.127 270 R CA 1.721 57.431 56.100 -0.651 0.000 0.968 270 R CB -0.502 29.157 30.300 -1.069 0.000 0.861 270 R HN 0.394 nan 8.270 nan 0.000 0.440 271 C N 0.604 119.663 119.300 -0.401 0.000 2.613 271 C HA 0.217 7.842 4.460 5.275 0.000 0.273 271 C C 2.277 177.161 174.990 -0.177 0.000 1.304 271 C CA -0.268 58.600 59.018 -0.249 0.000 1.702 271 C CB -1.124 26.527 27.740 -0.149 0.000 1.792 271 C HN 0.489 nan 8.230 nan 0.000 0.588 272 M N 0.495 119.934 119.600 -0.267 0.000 2.358 272 M HA -0.060 7.586 4.480 5.275 0.000 0.264 272 M C 0.612 176.843 176.300 -0.114 0.000 1.064 272 M CA 1.457 56.651 55.300 -0.177 0.000 1.093 272 M CB -0.100 32.306 32.600 -0.324 0.000 1.401 272 M HN 0.380 nan 8.290 nan 0.000 0.440 273 E N -0.671 119.444 120.200 -0.143 0.000 2.281 273 E HA 0.430 7.946 4.350 5.275 0.000 0.262 273 E C -2.417 174.134 176.600 -0.082 0.000 0.933 273 E CA -2.303 54.035 56.400 -0.102 0.000 0.809 273 E CB 0.488 30.119 29.700 -0.115 0.000 1.242 273 E HN -0.138 nan 8.360 nan 0.000 0.418 274 P HA 0.055 nan 4.420 nan 0.000 0.268 274 P C -0.708 176.588 177.300 -0.006 0.000 1.208 274 P CA 0.370 63.461 63.100 -0.015 0.000 0.777 274 P CB 0.332 32.024 31.700 -0.013 0.000 0.875 275 H N 2.680 121.721 119.070 -0.049 0.000 2.489 275 H HA 0.307 8.027 4.556 5.275 0.000 0.343 275 H C -1.518 173.814 175.328 0.007 0.000 1.086 275 H CA -2.102 53.923 56.048 -0.038 0.000 1.198 275 H CB 1.405 31.146 29.762 -0.036 0.000 1.490 275 H HN 0.258 nan 8.280 nan 0.000 0.504 276 P HA -0.107 nan 4.420 nan 0.000 0.225 276 P C 0.140 177.499 177.300 0.099 0.000 1.148 276 P CA 1.129 64.198 63.100 -0.050 0.000 0.779 276 P CB 0.453 32.078 31.700 -0.125 0.000 0.780 277 E N -0.848 119.537 120.200 0.309 0.000 2.498 277 E HA 0.208 7.723 4.350 5.275 0.000 0.203 277 E C 0.351 177.091 176.600 0.234 0.000 1.013 277 E CA -0.149 56.417 56.400 0.276 0.000 0.927 277 E CB 0.298 30.175 29.700 0.295 0.000 1.012 277 E HN 0.306 nan 8.360 nan 0.000 0.482 278 I N 2.589 123.312 120.570 0.256 0.000 2.354 278 I HA 0.261 7.596 4.170 5.275 0.000 0.286 278 I C -2.373 173.886 176.117 0.237 0.000 1.007 278 I CA -2.559 58.848 61.300 0.177 0.000 1.167 278 I CB 1.180 39.230 38.000 0.084 0.000 1.320 278 I HN -0.282 nan 8.210 nan 0.000 0.458 279 P HA -0.058 nan 4.420 nan 0.000 0.264 279 P C 0.797 178.242 177.300 0.243 0.000 1.179 279 P CA 0.199 63.458 63.100 0.265 0.000 0.763 279 P CB 0.538 32.410 31.700 0.287 0.000 0.806 280 S N 0.030 115.792 115.700 0.104 0.000 2.555 280 S HA -0.104 7.531 4.470 5.275 0.000 0.230 280 S C 1.447 176.044 174.600 -0.005 0.000 0.978 280 S CA 1.050 59.284 58.200 0.057 0.000 0.934 280 S CB -1.290 61.922 63.200 0.021 0.000 0.766 280 S HN 0.583 nan 8.310 nan 0.000 0.533 281 T N -1.201 113.304 114.554 -0.082 0.000 3.007 281 T HA 0.151 7.667 4.350 5.275 0.000 0.270 281 T C 0.248 174.748 174.700 -0.333 0.000 1.107 281 T CA 0.109 62.066 62.100 -0.238 0.000 1.118 281 T CB -0.753 67.902 68.868 -0.355 0.000 0.889 281 T HN 0.308 nan 8.240 nan 0.000 0.506 282 F N 3.759 123.691 119.950 -0.030 0.000 2.384 282 F HA 0.449 8.141 4.527 5.276 0.000 0.338 282 F C 0.960 176.692 175.800 -0.113 0.000 1.103 282 F CA -1.746 56.214 58.000 -0.066 0.000 1.157 282 F CB 0.508 39.508 39.000 -0.001 0.000 1.167 282 F HN 0.177 nan 8.300 nan 0.000 0.529 283 N N -0.092 118.607 118.700 -0.001 0.000 2.366 283 N HA 0.124 8.029 4.740 5.275 0.000 0.277 283 N C 0.588 176.006 175.510 -0.154 0.000 1.275 283 N CA -0.349 52.632 53.050 -0.116 0.000 0.964 283 N CB 0.035 38.409 38.487 -0.189 0.000 1.167 283 N HN 0.410 nan 8.380 nan 0.000 0.568 284 S N -0.896 114.614 115.700 -0.317 0.000 2.383 284 S HA -0.058 7.577 4.470 5.275 0.000 0.227 284 S C 1.593 175.988 174.600 -0.341 0.000 1.026 284 S CA 0.408 58.372 58.200 -0.393 0.000 0.981 284 S CB -0.572 62.216 63.200 -0.687 0.000 0.818 284 S HN 0.540 nan 8.310 nan 0.000 0.472 285 L N 1.311 122.288 121.223 -0.409 0.000 2.027 285 L HA -0.182 7.323 4.340 5.275 0.000 0.206 285 L C 2.445 179.295 176.870 -0.033 0.000 1.074 285 L CA 1.447 56.235 54.840 -0.086 0.000 0.745 285 L CB -0.363 41.667 42.059 -0.048 0.000 0.898 285 L HN 0.320 nan 8.230 nan 0.000 0.433 286 Q N -0.491 119.219 119.800 -0.149 0.000 2.050 286 Q HA -0.282 7.223 4.340 5.275 0.000 0.202 286 Q C 2.321 178.342 176.000 0.035 0.000 0.980 286 Q CA 1.961 57.681 55.803 -0.138 0.000 0.840 286 Q CB -0.261 28.331 28.738 -0.245 0.000 0.898 286 Q HN 0.448 nan 8.270 nan 0.000 0.424 287 R N 0.163 120.663 120.500 0.001 0.000 2.083 287 R HA -0.162 7.343 4.340 5.275 0.000 0.237 287 R C 2.049 178.380 176.300 0.051 0.000 1.137 287 R CA 1.928 58.029 56.100 0.002 0.000 0.951 287 R CB -0.275 30.026 30.300 0.001 0.000 0.851 287 R HN 0.230 nan 8.270 nan 0.000 0.434 288 T N 1.619 116.222 114.554 0.081 0.000 2.684 288 T HA -0.152 7.364 4.350 5.275 0.000 0.267 288 T C 1.826 176.636 174.700 0.183 0.000 1.036 288 T CA 1.607 63.798 62.100 0.152 0.000 1.148 288 T CB -0.146 68.858 68.868 0.226 0.000 0.863 288 T HN 0.206 nan 8.240 nan 0.000 0.436 289 L N -0.130 121.201 121.223 0.180 0.000 2.109 289 L HA 0.052 7.557 4.340 5.275 0.000 0.207 289 L C 2.451 179.389 176.870 0.114 0.000 1.086 289 L CA 0.938 55.889 54.840 0.185 0.000 0.760 289 L CB -0.517 41.712 42.059 0.284 0.000 0.910 289 L HN 0.242 nan 8.230 nan 0.000 0.437 290 I N -1.269 119.353 120.570 0.086 0.000 2.179 290 I HA -0.345 6.991 4.170 5.275 0.000 0.242 290 I C 2.570 178.650 176.117 -0.062 0.000 1.088 290 I CA 1.514 62.793 61.300 -0.036 0.000 1.357 290 I CB -0.345 37.566 38.000 -0.147 0.000 1.051 290 I HN 0.158 nan 8.210 nan 0.000 0.409 291 Y N 1.863 122.091 120.300 -0.119 0.000 2.114 291 Y HA -0.351 7.363 4.550 5.274 0.000 0.284 291 Y C 2.955 178.815 175.900 -0.066 0.000 1.143 291 Y CA 1.925 59.941 58.100 -0.140 0.000 1.135 291 Y CB -0.522 37.856 38.460 -0.135 0.000 0.980 291 Y HN 0.278 nan 8.280 nan 0.000 0.499 292 S N -0.017 115.690 115.700 0.012 0.000 2.370 292 S HA -0.252 7.383 4.470 5.275 0.000 0.226 292 S C 2.023 176.547 174.600 -0.127 0.000 1.033 292 S CA 1.819 60.002 58.200 -0.028 0.000 1.011 292 S CB -1.240 62.022 63.200 0.103 0.000 0.852 292 S HN 0.535 nan 8.310 nan 0.000 0.457 293 I N 2.872 123.376 120.570 -0.109 0.000 2.361 293 I HA -0.151 7.184 4.170 5.275 0.000 0.251 293 I C 2.895 178.841 176.117 -0.286 0.000 1.133 293 I CA 1.363 62.571 61.300 -0.154 0.000 1.413 293 I CB -0.559 37.373 38.000 -0.113 0.000 1.073 293 I HN 0.559 nan 8.210 nan 0.000 0.424 294 S N 0.972 116.474 115.700 -0.330 0.000 2.507 294 S HA -0.032 7.603 4.470 5.275 0.000 0.235 294 S C 1.816 176.218 174.600 -0.330 0.000 0.988 294 S CA 0.591 58.575 58.200 -0.360 0.000 0.944 294 S CB -0.594 62.392 63.200 -0.357 0.000 0.762 294 S HN 0.465 nan 8.310 nan 0.000 0.526 295 L N 1.065 122.089 121.223 -0.332 0.000 2.376 295 L HA 0.227 7.732 4.340 5.275 0.000 0.219 295 L C 1.734 178.517 176.870 -0.144 0.000 1.133 295 L CA 0.335 55.034 54.840 -0.236 0.000 0.816 295 L CB -1.587 40.350 42.059 -0.203 0.000 0.933 295 L HN 0.666 nan 8.230 nan 0.000 0.449 296 G N -0.608 108.105 108.800 -0.146 0.000 2.750 296 G HA2 0.068 7.194 3.960 5.275 0.000 0.228 296 G HA3 0.068 7.194 3.960 5.275 0.000 0.228 296 G C 0.419 175.301 174.900 -0.030 0.000 1.367 296 G CA -0.373 44.681 45.100 -0.077 0.000 0.871 296 G HN 0.765 nan 8.290 nan 0.000 0.560 297 G N -0.590 108.218 108.800 0.014 0.000 2.514 297 G HA2 0.010 7.136 3.960 5.275 0.000 0.265 297 G HA3 0.010 7.136 3.960 5.275 0.000 0.265 297 G C 0.295 175.211 174.900 0.026 0.000 1.150 297 G CA 1.248 46.359 45.100 0.020 0.000 0.959 297 G HN 2.066 nan 8.290 nan 0.000 0.556 298 D N 1.874 122.282 120.400 0.013 0.000 2.688 298 D HA 0.376 8.181 4.640 5.275 0.000 0.228 298 D C 2.191 178.500 176.300 0.016 0.000 1.116 298 D CA 1.080 55.089 54.000 0.016 0.000 1.023 298 D CB -0.436 40.368 40.800 0.005 0.000 1.100 298 D HN 0.615 nan 8.370 nan 0.000 0.487 299 T N -1.410 113.155 114.554 0.019 0.000 2.821 299 T HA -0.210 7.305 4.350 5.275 0.000 0.267 299 T C 1.479 176.199 174.700 0.034 0.000 1.046 299 T CA 1.105 63.216 62.100 0.017 0.000 1.139 299 T CB -0.082 68.800 68.868 0.024 0.000 0.871 299 T HN 0.303 nan 8.240 nan 0.000 0.454 300 D N 1.390 121.811 120.400 0.036 0.000 2.144 300 D HA -0.104 7.701 4.640 5.275 0.000 0.200 300 D C 1.844 178.168 176.300 0.041 0.000 0.978 300 D CA 1.473 55.499 54.000 0.043 0.000 0.833 300 D CB -1.066 39.757 40.800 0.037 0.000 0.961 300 D HN 0.426 nan 8.370 nan 0.000 0.470 301 T N 0.613 115.184 114.554 0.029 0.000 2.937 301 T HA 0.148 7.663 4.350 5.275 0.000 0.260 301 T C 2.222 176.942 174.700 0.033 0.000 1.051 301 T CA 0.241 62.355 62.100 0.024 0.000 1.141 301 T CB 0.001 68.875 68.868 0.010 0.000 0.879 301 T HN 0.143 nan 8.240 nan 0.000 0.459 302 I N 1.503 122.095 120.570 0.035 0.000 2.252 302 I HA -0.141 7.195 4.170 5.275 0.000 0.245 302 I C 2.908 179.065 176.117 0.067 0.000 1.102 302 I CA 1.063 62.392 61.300 0.050 0.000 1.385 302 I CB -0.395 37.630 38.000 0.042 0.000 1.064 302 I HN 0.190 nan 8.210 nan 0.000 0.414 303 A N -0.254 122.604 122.820 0.063 0.000 1.898 303 A HA -0.227 7.258 4.320 5.275 0.000 0.216 303 A C 2.421 180.058 177.584 0.087 0.000 1.181 303 A CA 2.376 54.462 52.037 0.082 0.000 0.620 303 A CB -1.041 18.007 19.000 0.080 0.000 0.819 303 A HN 0.371 nan 8.150 nan 0.000 0.442 304 T N -0.782 113.814 114.554 0.070 0.000 2.788 304 T HA -0.119 7.396 4.350 5.275 0.000 0.268 304 T C 1.890 176.621 174.700 0.052 0.000 1.044 304 T CA 1.847 63.985 62.100 0.062 0.000 1.139 304 T CB -0.371 68.525 68.868 0.048 0.000 0.867 304 T HN 0.457 nan 8.240 nan 0.000 0.454 305 M N 0.245 119.875 119.600 0.050 0.000 2.160 305 M HA 0.116 7.761 4.480 5.275 0.000 0.264 305 M C 2.806 179.135 176.300 0.049 0.000 1.073 305 M CA 1.407 56.732 55.300 0.042 0.000 1.142 305 M CB -0.399 32.228 32.600 0.045 0.000 1.358 305 M HN 0.307 nan 8.290 nan 0.000 0.422 306 A N 0.780 123.650 122.820 0.082 0.000 1.908 306 A HA -0.077 7.408 4.320 5.275 0.000 0.218 306 A C 2.334 179.974 177.584 0.093 0.000 1.181 306 A CA 1.994 54.096 52.037 0.109 0.000 0.627 306 A CB -1.554 17.542 19.000 0.161 0.000 0.818 306 A HN 0.559 nan 8.150 nan 0.000 0.445 307 G N -0.694 108.167 108.800 0.101 0.000 2.422 307 G HA2 0.038 7.164 3.960 5.275 0.000 0.218 307 G HA3 0.038 7.164 3.960 5.275 0.000 0.218 307 G C 1.704 176.645 174.900 0.067 0.000 1.146 307 G CA 1.373 46.540 45.100 0.112 0.000 0.769 307 G HN 0.776 nan 8.290 nan 0.000 0.547 308 A N 0.934 123.771 122.820 0.029 0.000 1.858 308 A HA 0.026 7.511 4.320 5.275 0.000 0.216 308 A C 2.395 179.941 177.584 -0.063 0.000 1.190 308 A CA 1.383 53.416 52.037 -0.007 0.000 0.617 308 A CB -0.376 18.616 19.000 -0.013 0.000 0.827 308 A HN 0.366 nan 8.150 nan 0.000 0.443 309 I N -0.328 120.163 120.570 -0.133 0.000 2.202 309 I HA -0.237 7.098 4.170 5.275 0.000 0.242 309 I C 2.946 178.788 176.117 -0.459 0.000 1.091 309 I CA 1.075 62.163 61.300 -0.353 0.000 1.368 309 I CB -0.349 37.321 38.000 -0.551 0.000 1.058 309 I HN 0.345 nan 8.210 nan 0.000 0.410 310 A N 0.932 123.613 122.820 -0.231 0.000 1.898 310 A HA -0.071 7.414 4.320 5.275 0.000 0.216 310 A C 2.442 180.138 177.584 0.186 0.000 1.181 310 A CA 1.720 53.807 52.037 0.084 0.000 0.620 310 A CB -1.399 17.855 19.000 0.424 0.000 0.819 310 A HN 0.450 nan 8.150 nan 0.000 0.442 311 G N -0.436 108.443 108.800 0.132 0.000 2.422 311 G HA2 0.006 7.131 3.960 5.275 0.000 0.218 311 G HA3 0.006 7.131 3.960 5.275 0.000 0.218 311 G C 1.707 176.658 174.900 0.086 0.000 1.146 311 G CA 1.396 46.576 45.100 0.133 0.000 0.769 311 G HN 0.771 nan 8.290 nan 0.000 0.547 312 A N -0.214 122.620 122.820 0.023 0.000 1.902 312 A HA -0.017 7.468 4.320 5.275 0.000 0.217 312 A C 2.226 179.829 177.584 0.031 0.000 1.181 312 A CA 1.693 53.737 52.037 0.012 0.000 0.623 312 A CB -0.570 18.408 19.000 -0.036 0.000 0.818 312 A HN 0.458 nan 8.150 nan 0.000 0.443 313 Y N -1.394 118.811 120.300 -0.158 0.000 2.243 313 Y HA -0.093 7.622 4.550 5.276 0.000 0.293 313 Y C 1.909 177.692 175.900 -0.194 0.000 1.124 313 Y CA 1.545 59.518 58.100 -0.213 0.000 1.159 313 Y CB -0.153 38.093 38.460 -0.356 0.000 1.008 313 Y HN 0.351 nan 8.280 nan 0.000 0.527 314 Y N -0.141 120.208 120.300 0.083 0.000 2.476 314 Y HA 0.359 8.077 4.550 5.281 0.000 0.283 314 Y C 1.609 177.490 175.900 -0.031 0.000 1.109 314 Y CA 0.243 58.334 58.100 -0.015 0.000 1.246 314 Y CB -0.426 38.090 38.460 0.093 0.000 1.068 314 Y HN 0.161 nan 8.280 nan 0.000 0.552 315 G N -0.035 108.846 108.800 0.136 0.000 2.782 315 G HA2 -0.258 6.867 3.960 5.275 0.000 0.228 315 G HA3 -0.258 6.867 3.960 5.275 0.000 0.228 315 G C 0.635 175.583 174.900 0.081 0.000 1.372 315 G CA -0.075 45.075 45.100 0.084 0.000 0.862 315 G HN -0.031 nan 8.290 nan 0.000 0.547 316 M N 0.333 119.966 119.600 0.054 0.000 2.374 316 M HA -0.013 7.632 4.480 5.275 0.000 0.264 316 M C 2.278 178.588 176.300 0.016 0.000 1.067 316 M CA 1.517 56.841 55.300 0.040 0.000 1.103 316 M CB -1.088 31.533 32.600 0.035 0.000 1.402 316 M HN 0.637 nan 8.290 nan 0.000 0.444 317 E N 0.252 120.459 120.200 0.012 0.000 2.265 317 E HA -0.145 7.370 4.350 5.275 0.000 0.196 317 E C 1.438 178.017 176.600 -0.035 0.000 0.996 317 E CA 0.854 57.247 56.400 -0.011 0.000 0.832 317 E CB -0.089 29.606 29.700 -0.009 0.000 0.756 317 E HN 0.641 nan 8.360 nan 0.000 0.491 318 Q N 0.054 119.840 119.800 -0.022 0.000 2.282 318 Q HA 0.114 7.620 4.340 5.275 0.000 0.206 318 Q C -0.121 175.816 176.000 -0.105 0.000 0.878 318 Q CA -0.113 55.641 55.803 -0.081 0.000 0.944 318 Q CB 1.252 29.932 28.738 -0.096 0.000 1.100 318 Q HN -0.033 nan 8.270 nan 0.000 0.509 319 V N 4.438 124.317 119.914 -0.058 0.000 2.415 319 V HA 0.109 7.394 4.120 5.275 0.000 0.267 319 V C -2.129 173.884 176.094 -0.135 0.000 1.042 319 V CA -1.267 60.990 62.300 -0.071 0.000 1.000 319 V CB 0.113 31.936 31.823 0.000 0.000 1.015 319 V HN 0.093 nan 8.190 nan 0.000 0.478 320 P HA 0.256 nan 4.420 nan 0.000 0.276 320 P C 0.372 177.580 177.300 -0.152 0.000 1.235 320 P CA -0.333 62.591 63.100 -0.294 0.000 0.772 320 P CB 1.080 32.368 31.700 -0.687 0.000 0.871 321 E N 1.371 121.503 120.200 -0.114 0.000 2.085 321 E HA -0.199 7.317 4.350 5.275 0.000 0.194 321 E C 1.938 178.491 176.600 -0.077 0.000 0.994 321 E CA 2.160 58.502 56.400 -0.097 0.000 0.801 321 E CB -0.604 29.053 29.700 -0.072 0.000 0.743 321 E HN 0.553 nan 8.360 nan 0.000 0.453 322 S N -0.262 115.438 115.700 0.001 0.000 2.382 322 S HA -0.169 7.466 4.470 5.275 0.000 0.228 322 S C 1.654 176.359 174.600 0.174 0.000 1.027 322 S CA 0.872 59.120 58.200 0.080 0.000 0.991 322 S CB -0.598 62.693 63.200 0.152 0.000 0.823 322 S HN 0.300 nan 8.310 nan 0.000 0.469 323 W N 2.062 123.301 121.300 -0.101 0.000 2.407 323 W HA 0.190 8.014 4.660 5.274 0.000 0.305 323 W C 2.900 179.325 176.519 -0.156 0.000 1.196 323 W CA 0.134 57.419 57.345 -0.100 0.000 1.311 323 W CB -1.367 28.062 29.460 -0.051 0.000 1.135 323 W HN 0.430 nan 8.180 nan 0.000 0.514 324 Q N 0.426 120.251 119.800 0.042 0.000 2.077 324 Q HA -0.263 7.242 4.340 5.275 0.000 0.206 324 Q C 1.906 177.574 176.000 -0.553 0.000 0.989 324 Q CA 2.158 57.852 55.803 -0.181 0.000 0.853 324 Q CB -0.343 28.249 28.738 -0.243 0.000 0.907 324 Q HN 0.388 nan 8.270 nan 0.000 0.418 325 Q N -0.657 118.768 119.800 -0.624 0.000 2.472 325 Q HA 0.009 7.514 4.340 5.275 0.000 0.208 325 Q C 1.680 177.522 176.000 -0.263 0.000 0.958 325 Q CA 0.696 56.031 55.803 -0.779 0.000 0.932 325 Q CB 0.411 28.884 28.738 -0.442 0.000 1.007 325 Q HN 0.236 nan 8.270 nan 0.000 0.508 326 S N -0.230 115.372 115.700 -0.163 0.000 2.527 326 S HA 0.010 7.645 4.470 5.275 0.000 0.222 326 S C 0.577 175.136 174.600 -0.069 0.000 0.985 326 S CA -0.053 58.090 58.200 -0.096 0.000 0.921 326 S CB 0.235 63.370 63.200 -0.110 0.000 0.772 326 S HN 0.339 nan 8.310 nan 0.000 0.529 327 C N 3.119 122.415 119.300 -0.008 0.000 2.369 327 C HA 0.334 7.959 4.460 5.275 0.000 0.358 327 C C 0.741 175.845 174.990 0.191 0.000 1.274 327 C CA -1.393 57.673 59.018 0.080 0.000 1.935 327 C CB -0.217 27.602 27.740 0.132 0.000 2.431 327 C HN 0.511 nan 8.230 nan 0.000 0.545 328 E N 1.536 121.807 120.200 0.117 0.000 2.558 328 E HA 0.261 7.776 4.350 5.275 0.000 0.255 328 E C 1.224 178.027 176.600 0.339 0.000 0.968 328 E CA 1.076 57.586 56.400 0.183 0.000 0.939 328 E CB 0.141 29.913 29.700 0.120 0.000 0.921 328 E HN 1.093 nan 8.360 nan 0.000 0.477 329 G N 4.437 113.388 108.800 0.253 0.000 2.153 329 G HA2 -0.350 6.775 3.960 5.275 0.000 0.252 329 G HA3 -0.350 6.775 3.960 5.275 0.000 0.252 329 G C 0.314 175.261 174.900 0.079 0.000 0.994 329 G CA 0.494 45.691 45.100 0.161 0.000 0.698 329 G HN 0.750 nan 8.290 nan 0.000 0.521 330 F N -0.090 119.906 119.950 0.076 0.000 2.216 330 F HA 0.106 7.797 4.527 5.274 0.000 0.300 330 F C 1.985 177.814 175.800 0.048 0.000 1.085 330 F CA 1.612 59.646 58.000 0.057 0.000 1.326 330 F CB -0.233 38.802 39.000 0.058 0.000 1.027 330 F HN 0.231 nan 8.300 nan 0.000 0.497 331 E N 0.952 120.613 120.200 -0.898 0.000 2.106 331 E HA -0.159 7.357 4.350 5.275 0.000 0.192 331 E C 1.961 178.432 176.600 -0.215 0.000 0.984 331 E CA 1.505 57.557 56.400 -0.580 0.000 0.806 331 E CB -0.242 29.080 29.700 -0.630 0.000 0.750 331 E HN 0.558 nan 8.360 nan 0.000 0.458 332 E N 0.122 120.230 120.200 -0.153 0.000 2.072 332 E HA -0.090 7.425 4.350 5.275 0.000 0.191 332 E C 2.141 178.725 176.600 -0.025 0.000 0.985 332 E CA 1.282 57.646 56.400 -0.060 0.000 0.801 332 E CB -0.496 29.188 29.700 -0.026 0.000 0.750 332 E HN 0.087 nan 8.360 nan 0.000 0.452 333 T N 0.655 115.200 114.554 -0.015 0.000 2.665 333 T HA -0.219 7.296 4.350 5.275 0.000 0.268 333 T C 1.583 176.309 174.700 0.043 0.000 1.035 333 T CA 1.816 63.925 62.100 0.016 0.000 1.151 333 T CB -0.466 68.426 68.868 0.040 0.000 0.862 333 T HN 0.227 nan 8.240 nan 0.000 0.438 334 D N 0.277 120.704 120.400 0.045 0.000 2.097 334 D HA -0.090 7.715 4.640 5.275 0.000 0.195 334 D C 2.063 178.393 176.300 0.050 0.000 0.989 334 D CA 0.796 54.833 54.000 0.063 0.000 0.827 334 D CB -0.160 40.681 40.800 0.067 0.000 0.966 334 D HN 0.157 nan 8.370 nan 0.000 0.456 335 V N 0.534 120.460 119.914 0.021 0.000 2.407 335 V HA -0.229 7.056 4.120 5.275 0.000 0.248 335 V C 2.540 178.665 176.094 0.051 0.000 1.055 335 V CA 1.218 63.532 62.300 0.025 0.000 1.049 335 V CB -0.518 31.307 31.823 0.003 0.000 0.662 335 V HN 0.344 nan 8.190 nan 0.000 0.455 336 L N 0.009 121.264 121.223 0.054 0.000 2.083 336 L HA -0.166 7.339 4.340 5.275 0.000 0.209 336 L C 2.732 179.676 176.870 0.123 0.000 1.083 336 L CA 1.553 56.438 54.840 0.076 0.000 0.752 336 L CB -0.786 41.308 42.059 0.058 0.000 0.899 336 L HN 0.374 nan 8.230 nan 0.000 0.433 337 A N -0.515 122.382 122.820 0.129 0.000 1.873 337 A HA -0.227 7.258 4.320 5.275 0.000 0.215 337 A C 2.226 179.965 177.584 0.259 0.000 1.186 337 A CA 1.379 53.538 52.037 0.203 0.000 0.616 337 A CB -0.445 18.660 19.000 0.176 0.000 0.823 337 A HN 0.449 nan 8.150 nan 0.000 0.442 338 Q N -0.160 119.732 119.800 0.152 0.000 2.084 338 Q HA -0.129 7.376 4.340 5.275 0.000 0.202 338 Q C 2.447 178.527 176.000 0.133 0.000 0.978 338 Q CA 1.782 57.650 55.803 0.107 0.000 0.844 338 Q CB -0.229 28.537 28.738 0.047 0.000 0.898 338 Q HN 0.671 nan 8.270 nan 0.000 0.426 339 S N 1.117 116.891 115.700 0.123 0.000 2.368 339 S HA -0.083 7.552 4.470 5.275 0.000 0.224 339 S C 2.017 176.711 174.600 0.157 0.000 1.029 339 S CA 0.755 59.016 58.200 0.101 0.000 0.988 339 S CB -0.231 63.014 63.200 0.076 0.000 0.838 339 S HN 0.257 nan 8.310 nan 0.000 0.462 340 L N 0.988 122.370 121.223 0.265 0.000 2.043 340 L HA -0.211 7.294 4.340 5.275 0.000 0.212 340 L C 2.696 179.834 176.870 0.447 0.000 1.075 340 L CA 1.649 56.750 54.840 0.435 0.000 0.752 340 L CB -0.660 41.662 42.059 0.438 0.000 0.891 340 L HN 0.471 nan 8.230 nan 0.000 0.432 341 H N 0.367 119.571 119.070 0.222 0.000 2.357 341 H HA -0.181 7.540 4.556 5.275 0.000 0.301 341 H C 2.449 177.715 175.328 -0.104 0.000 1.082 341 H CA 1.892 57.834 56.048 -0.176 0.000 1.342 341 H CB 0.195 29.671 29.762 -0.477 0.000 1.389 341 H HN 0.211 nan 8.280 nan 0.000 0.511 342 R N 0.164 120.705 120.500 0.069 0.000 2.073 342 R HA -0.095 7.411 4.340 5.275 0.000 0.234 342 R C 2.412 178.645 176.300 -0.113 0.000 1.134 342 R CA 1.648 57.740 56.100 -0.014 0.000 0.952 342 R CB -0.127 30.175 30.300 0.002 0.000 0.850 342 R HN 0.132 nan 8.270 nan 0.000 0.433 343 V N -0.160 119.663 119.914 -0.151 0.000 2.488 343 V HA -0.115 7.170 4.120 5.275 0.000 0.246 343 V C 1.477 177.238 176.094 -0.556 0.000 1.046 343 V CA 1.555 63.617 62.300 -0.397 0.000 1.053 343 V CB -0.292 31.187 31.823 -0.573 0.000 0.679 343 V HN 0.260 nan 8.190 nan 0.000 0.458 344 F N -1.204 118.696 119.950 -0.083 0.000 2.602 344 F HA 0.181 7.876 4.527 5.281 0.000 0.284 344 F C 2.236 177.954 175.800 -0.136 0.000 1.111 344 F CA 0.513 58.451 58.000 -0.103 0.000 1.405 344 F CB 0.048 38.998 39.000 -0.084 0.000 1.121 344 F HN 0.072 nan 8.300 nan 0.000 0.603 345 Q N 0.548 120.276 119.800 -0.119 0.000 2.442 345 Q HA 0.121 7.626 4.340 5.275 0.000 0.228 345 Q C 0.174 175.936 176.000 -0.397 0.000 0.902 345 Q CA 0.377 55.981 55.803 -0.332 0.000 0.933 345 Q CB 0.085 28.354 28.738 -0.781 0.000 1.071 345 Q HN 0.211 nan 8.270 nan 0.000 0.562 346 E N 1.289 121.231 120.200 -0.430 0.000 2.502 346 E HA 0.036 7.551 4.350 5.275 0.000 0.261 346 E C -0.123 176.403 176.600 -0.123 0.000 0.974 346 E CA 0.364 56.632 56.400 -0.220 0.000 0.936 346 E CB 0.575 30.197 29.700 -0.129 0.000 0.926 346 E HN 0.428 nan 8.360 nan 0.000 0.459 347 S N 0.000 115.654 115.700 -0.077 0.000 2.498 347 S HA 0.000 7.635 4.470 5.275 0.000 0.327 347 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 347 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 347 S HN 0.000 nan 8.310 nan 0.000 0.517