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 2ob2_1_C DATA FIRST_RESID 2 DATA SEQUENCE ERIIQQTDYD ALSCKLAAIS VGYLPSSGLQ RLSVDLSKKY TEWHRSYLIT DATA SEQUENCE LKKFSRRAFG KVDKAMRSSF PVMNYGTYLR TVGIDAAILE FLVANEKVQV DATA SEQUENCE VNLGCGSDLR MLPLLQMFPH LAYVDIDYNE SVELKNSILR ESEILRISLG DATA SEQUENCE LSKEDTAKSP FLIDQGRYKL AACDLNDITE TTRLLDVCTK REIPTIVISE DATA SEQUENCE XLLCYMHNNE SQLLINTIMS KFSHGLWISY DPIGGSQPND RFGAIMQSNL DATA SEQUENCE KESRNLEMPT LMTYNSKEKY ASRWSAAPNV IVNDMWEIFN AQIPESERKR DATA SEQUENCE LRSLQFLDEL EELKVMQTHY ILMKAQW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.377 176.600 -0.371 0.000 1.382 2 E CA 0.000 56.187 56.400 -0.354 0.000 0.976 2 E CB 0.000 29.580 29.700 -0.200 0.000 0.812 3 R N 4.674 125.029 120.500 -0.242 0.000 2.091 3 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 3 R C 1.176 177.375 176.300 -0.169 0.000 1.136 3 R CA 1.785 57.776 56.100 -0.182 0.000 0.959 3 R CB -0.185 30.046 30.300 -0.115 0.000 0.856 3 R HN 0.609 nan 8.270 nan 0.000 0.437 4 I N 1.743 122.229 120.570 -0.139 0.000 2.118 4 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 4 I C 2.481 178.494 176.117 -0.174 0.000 1.070 4 I CA 1.344 62.571 61.300 -0.120 0.000 1.327 4 I CB -1.034 36.921 38.000 -0.074 0.000 1.034 4 I HN 0.286 nan 8.210 nan 0.000 0.405 5 I N 0.187 120.633 120.570 -0.207 0.000 2.208 5 I HA -0.351 3.819 4.170 -0.000 0.000 0.245 5 I C 2.553 178.515 176.117 -0.257 0.000 1.097 5 I CA 1.324 62.432 61.300 -0.321 0.000 1.363 5 I CB -0.477 37.401 38.000 -0.204 0.000 1.051 5 I HN 0.353 nan 8.210 nan 0.000 0.413 6 Q N 0.334 120.031 119.800 -0.172 0.000 2.170 6 Q HA -0.213 4.127 4.340 -0.000 0.000 0.203 6 Q C 1.854 177.695 176.000 -0.265 0.000 0.976 6 Q CA 1.135 56.864 55.803 -0.124 0.000 0.858 6 Q CB -0.085 28.582 28.738 -0.119 0.000 0.907 6 Q HN 0.610 nan 8.270 nan 0.000 0.433 7 Q N -0.162 119.436 119.800 -0.336 0.000 2.444 7 Q HA -0.027 4.313 4.340 -0.000 0.000 0.206 7 Q C 1.692 177.545 176.000 -0.244 0.000 0.948 7 Q CA 1.081 56.589 55.803 -0.491 0.000 0.946 7 Q CB 0.212 28.736 28.738 -0.357 0.000 1.027 7 Q HN 0.452 nan 8.270 nan 0.000 0.513 8 T N -2.330 112.123 114.554 -0.168 0.000 2.951 8 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 8 T C 1.378 176.104 174.700 0.043 0.000 1.073 8 T CA 1.248 63.328 62.100 -0.033 0.000 1.134 8 T CB -0.068 68.753 68.868 -0.078 0.000 0.884 8 T HN 0.163 nan 8.240 nan 0.000 0.479 9 D N 0.130 120.521 120.400 -0.015 0.000 2.218 9 D HA -0.144 4.496 4.640 -0.000 0.000 0.204 9 D C 1.535 177.961 176.300 0.209 0.000 0.976 9 D CA 0.856 54.901 54.000 0.075 0.000 0.853 9 D CB -0.316 40.518 40.800 0.056 0.000 0.939 9 D HN 0.407 nan 8.370 nan 0.000 0.481 10 Y N 1.060 121.404 120.300 0.073 0.000 2.145 10 Y HA -0.121 4.429 4.550 -0.000 0.000 0.286 10 Y C 2.227 178.162 175.900 0.059 0.000 1.145 10 Y CA 0.959 59.100 58.100 0.067 0.000 1.148 10 Y CB -1.021 37.474 38.460 0.059 0.000 0.981 10 Y HN 0.071 nan 8.280 nan 0.000 0.507 11 D N -0.239 120.300 120.400 0.231 0.000 2.106 11 D HA -0.195 4.445 4.640 -0.000 0.000 0.191 11 D C 2.347 178.730 176.300 0.138 0.000 0.997 11 D CA 1.639 55.735 54.000 0.160 0.000 0.834 11 D CB -0.622 40.268 40.800 0.149 0.000 0.956 11 D HN 0.259 nan 8.370 nan 0.000 0.448 12 A N 0.748 123.657 122.820 0.147 0.000 1.903 12 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 12 A C 2.254 179.893 177.584 0.092 0.000 1.191 12 A CA 1.791 53.901 52.037 0.122 0.000 0.638 12 A CB -0.824 18.253 19.000 0.129 0.000 0.823 12 A HN 0.311 nan 8.150 nan 0.000 0.451 13 L N -0.734 120.554 121.223 0.108 0.000 2.131 13 L HA -0.001 4.339 4.340 -0.000 0.000 0.206 13 L C 2.457 179.367 176.870 0.066 0.000 1.087 13 L CA 2.260 57.147 54.840 0.079 0.000 0.767 13 L CB -0.463 41.655 42.059 0.098 0.000 0.917 13 L HN 0.260 nan 8.230 nan 0.000 0.441 14 S N -0.745 114.996 115.700 0.067 0.000 2.359 14 S HA -0.266 4.204 4.470 -0.000 0.000 0.223 14 S C 2.068 176.686 174.600 0.029 0.000 1.039 14 S CA 1.716 59.937 58.200 0.035 0.000 1.042 14 S CB -0.990 62.234 63.200 0.039 0.000 0.915 14 S HN 0.665 nan 8.310 nan 0.000 0.439 15 C N 1.296 120.620 119.300 0.039 0.000 2.413 15 C HA -0.075 4.385 4.460 -0.000 0.000 0.276 15 C C 2.757 177.748 174.990 0.001 0.000 1.236 15 C CA 1.103 60.131 59.018 0.017 0.000 1.735 15 C CB -0.955 26.800 27.740 0.025 0.000 2.031 15 C HN 0.524 nan 8.230 nan 0.000 0.474 16 K N 0.940 121.351 120.400 0.019 0.000 2.032 16 K HA -0.068 4.252 4.320 -0.000 0.000 0.209 16 K C 1.754 178.354 176.600 0.001 0.000 1.048 16 K CA 1.647 57.942 56.287 0.014 0.000 0.927 16 K CB -0.587 31.944 32.500 0.052 0.000 0.712 16 K HN 0.490 nan 8.250 nan 0.000 0.441 17 L N -0.435 120.804 121.223 0.027 0.000 2.156 17 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 17 L C 2.403 179.286 176.870 0.023 0.000 1.095 17 L CA 0.995 55.855 54.840 0.034 0.000 0.770 17 L CB -0.559 41.535 42.059 0.059 0.000 0.914 17 L HN 0.206 nan 8.230 nan 0.000 0.439 18 A N 0.336 123.162 122.820 0.010 0.000 1.898 18 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 18 A C 2.558 180.153 177.584 0.019 0.000 1.181 18 A CA 1.641 53.681 52.037 0.005 0.000 0.620 18 A CB -0.602 18.390 19.000 -0.014 0.000 0.819 18 A HN 0.368 nan 8.150 nan 0.000 0.442 19 A N 0.096 122.913 122.820 -0.006 0.000 1.873 19 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 19 A C 2.124 179.781 177.584 0.122 0.000 1.186 19 A CA 1.499 53.545 52.037 0.015 0.000 0.616 19 A CB -0.620 18.366 19.000 -0.023 0.000 0.823 19 A HN 0.492 nan 8.150 nan 0.000 0.442 20 I N -0.851 119.755 120.570 0.060 0.000 2.179 20 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 20 I C 2.807 178.963 176.117 0.065 0.000 1.088 20 I CA 1.459 62.794 61.300 0.058 0.000 1.357 20 I CB -0.501 37.482 38.000 -0.027 0.000 1.051 20 I HN 0.396 nan 8.210 nan 0.000 0.409 21 S N 0.658 116.392 115.700 0.056 0.000 2.378 21 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 21 S C 2.042 176.676 174.600 0.057 0.000 1.052 21 S CA 2.063 60.294 58.200 0.052 0.000 1.084 21 S CB -0.304 62.922 63.200 0.043 0.000 0.950 21 S HN 0.253 nan 8.310 nan 0.000 0.440 22 V N 0.001 119.975 119.914 0.100 0.000 2.453 22 V HA 0.195 4.315 4.120 -0.000 0.000 0.247 22 V C 1.935 178.048 176.094 0.033 0.000 1.048 22 V CA 1.274 63.640 62.300 0.109 0.000 1.049 22 V CB -0.686 31.289 31.823 0.252 0.000 0.672 22 V HN 0.799 nan 8.190 nan 0.000 0.457 23 G N -2.272 106.571 108.800 0.072 0.000 2.164 23 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.154 23 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.154 23 G C 0.387 175.260 174.900 -0.046 0.000 1.014 23 G CA 0.163 45.256 45.100 -0.011 0.000 0.683 23 G HN 0.356 nan 8.290 nan 0.000 0.500 24 Y N 0.182 120.438 120.300 -0.074 0.000 2.165 24 Y HA 0.187 4.737 4.550 -0.000 0.000 0.286 24 Y C 1.862 177.806 175.900 0.073 0.000 1.155 24 Y CA 1.590 59.639 58.100 -0.086 0.000 1.164 24 Y CB 0.010 38.419 38.460 -0.085 0.000 0.978 24 Y HN 0.297 nan 8.280 nan 0.000 0.513 25 L N 1.299 122.663 121.223 0.234 0.000 2.342 25 L HA 0.394 4.734 4.340 -0.000 0.000 0.271 25 L C -2.379 174.534 176.870 0.071 0.000 1.008 25 L CA -2.384 52.532 54.840 0.125 0.000 0.818 25 L CB 1.956 44.099 42.059 0.142 0.000 1.296 25 L HN -0.205 nan 8.230 nan 0.000 0.427 26 P HA 0.068 nan 4.420 nan 0.000 0.276 26 P C -0.767 176.458 177.300 -0.125 0.000 1.244 26 P CA -0.484 62.451 63.100 -0.275 0.000 0.801 26 P CB 1.406 32.788 31.700 -0.531 0.000 1.006 27 S N 0.678 116.302 115.700 -0.127 0.000 2.695 27 S HA 0.184 4.654 4.470 -0.000 0.000 0.275 27 S C 1.352 175.903 174.600 -0.081 0.000 1.203 27 S CA -0.344 57.841 58.200 -0.025 0.000 1.061 27 S CB -0.859 62.368 63.200 0.046 0.000 1.152 27 S HN 0.294 nan 8.310 nan 0.000 0.495 28 S N 3.204 118.856 115.700 -0.080 0.000 2.380 28 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 28 S C 2.076 176.647 174.600 -0.048 0.000 1.043 28 S CA 1.736 59.891 58.200 -0.075 0.000 1.038 28 S CB -0.591 62.573 63.200 -0.060 0.000 0.872 28 S HN 0.827 nan 8.310 nan 0.000 0.456 29 G N 1.437 110.219 108.800 -0.030 0.000 2.414 29 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.215 29 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.215 29 G C 1.327 176.219 174.900 -0.013 0.000 1.188 29 G CA 0.580 45.670 45.100 -0.017 0.000 0.783 29 G HN 0.445 nan 8.290 nan 0.000 0.537 30 L N -0.212 121.002 121.223 -0.015 0.000 2.156 30 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 30 L C 2.820 179.668 176.870 -0.037 0.000 1.095 30 L CA 0.894 55.719 54.840 -0.025 0.000 0.770 30 L CB -0.271 41.765 42.059 -0.038 0.000 0.914 30 L HN 0.280 nan 8.230 nan 0.000 0.439 31 Q N 0.117 119.881 119.800 -0.059 0.000 2.360 31 Q HA 0.079 4.419 4.340 -0.000 0.000 0.202 31 Q C -0.215 175.781 176.000 -0.007 0.000 0.915 31 Q CA -0.231 55.540 55.803 -0.054 0.000 0.943 31 Q CB 0.381 29.033 28.738 -0.143 0.000 1.064 31 Q HN 0.295 nan 8.270 nan 0.000 0.511 32 R N 0.612 121.109 120.500 -0.006 0.000 3.225 32 R HA -0.194 4.146 4.340 -0.000 0.000 0.245 32 R C -0.989 175.305 176.300 -0.010 0.000 0.928 32 R CA 0.348 56.451 56.100 0.005 0.000 0.632 32 R CB -2.452 27.873 30.300 0.042 0.000 1.038 32 R HN 0.238 nan 8.270 nan 0.000 0.461 33 L N 1.079 122.281 121.223 -0.036 0.000 2.275 33 L HA 0.269 4.609 4.340 -0.000 0.000 0.288 33 L C 1.264 178.108 176.870 -0.044 0.000 1.046 33 L CA -0.624 54.192 54.840 -0.040 0.000 0.805 33 L CB 1.663 43.679 42.059 -0.073 0.000 1.193 33 L HN 0.348 nan 8.230 nan 0.000 0.426 34 S N 1.977 117.653 115.700 -0.040 0.000 2.580 34 S HA 0.041 4.511 4.470 -0.000 0.000 0.261 34 S C 1.361 175.932 174.600 -0.048 0.000 1.366 34 S CA -0.734 57.441 58.200 -0.042 0.000 0.996 34 S CB 0.872 64.047 63.200 -0.042 0.000 0.902 34 S HN 0.340 nan 8.310 nan 0.000 0.566 35 V N 1.424 121.311 119.914 -0.045 0.000 2.231 35 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 35 V C 2.659 178.717 176.094 -0.060 0.000 1.054 35 V CA 2.532 64.802 62.300 -0.049 0.000 1.015 35 V CB -1.066 30.732 31.823 -0.042 0.000 0.638 35 V HN 1.107 nan 8.190 nan 0.000 0.444 36 D N -0.656 119.707 120.400 -0.062 0.000 2.178 36 D HA -0.156 4.484 4.640 -0.000 0.000 0.202 36 D C 2.101 178.330 176.300 -0.118 0.000 0.974 36 D CA 1.155 55.106 54.000 -0.082 0.000 0.841 36 D CB 0.129 40.889 40.800 -0.066 0.000 0.953 36 D HN 0.358 nan 8.370 nan 0.000 0.478 37 L N 0.838 122.007 121.223 -0.089 0.000 2.109 37 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 37 L C 2.495 179.320 176.870 -0.075 0.000 1.086 37 L CA 1.160 55.947 54.840 -0.089 0.000 0.760 37 L CB -0.688 41.368 42.059 -0.006 0.000 0.910 37 L HN -0.114 nan 8.230 nan 0.000 0.437 38 S N -0.271 115.392 115.700 -0.062 0.000 2.365 38 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 38 S C 1.917 176.495 174.600 -0.037 0.000 1.039 38 S CA 1.764 59.933 58.200 -0.052 0.000 1.033 38 S CB -0.202 62.959 63.200 -0.064 0.000 0.887 38 S HN 0.454 nan 8.310 nan 0.000 0.447 39 K N 0.993 121.339 120.400 -0.091 0.000 2.026 39 K HA -0.064 4.256 4.320 -0.000 0.000 0.208 39 K C 2.247 178.719 176.600 -0.213 0.000 1.048 39 K CA 1.119 57.337 56.287 -0.114 0.000 0.929 39 K CB -0.121 32.309 32.500 -0.117 0.000 0.713 39 K HN 0.245 nan 8.250 nan 0.000 0.439 40 K N 0.035 120.194 120.400 -0.401 0.000 2.032 40 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 40 K C 2.144 178.178 176.600 -0.942 0.000 1.048 40 K CA 1.578 57.297 56.287 -0.948 0.000 0.927 40 K CB -0.381 31.330 32.500 -1.315 0.000 0.712 40 K HN 0.161 nan 8.250 nan 0.000 0.441 41 Y N 2.395 122.409 120.300 -0.477 0.000 2.069 41 Y HA -0.343 4.207 4.550 -0.000 0.000 0.278 41 Y C 2.450 178.461 175.900 0.184 0.000 1.175 41 Y CA 2.327 60.473 58.100 0.077 0.000 1.134 41 Y CB -0.585 37.925 38.460 0.084 0.000 0.965 41 Y HN 0.045 nan 8.280 nan 0.000 0.498 42 T N 0.141 114.799 114.554 0.173 0.000 2.684 42 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 42 T C 1.562 176.309 174.700 0.077 0.000 1.036 42 T CA 1.886 64.050 62.100 0.106 0.000 1.148 42 T CB -0.308 68.598 68.868 0.063 0.000 0.863 42 T HN 0.489 nan 8.240 nan 0.000 0.436 43 E N -0.000 120.178 120.200 -0.035 0.000 2.047 43 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 43 E C 2.172 178.829 176.600 0.095 0.000 0.987 43 E CA 0.929 57.311 56.400 -0.029 0.000 0.799 43 E CB -0.126 29.486 29.700 -0.146 0.000 0.752 43 E HN 0.499 nan 8.360 nan 0.000 0.449 44 W N 0.863 122.180 121.300 0.028 0.000 2.321 44 W HA -0.168 4.492 4.660 -0.000 0.000 0.306 44 W C 2.103 178.587 176.519 -0.058 0.000 1.217 44 W CA 1.416 58.735 57.345 -0.043 0.000 1.257 44 W CB -1.238 28.141 29.460 -0.135 0.000 1.145 44 W HN 0.330 nan 8.180 nan 0.000 0.509 45 H N -1.117 118.038 119.070 0.143 0.000 2.389 45 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 45 H C 2.362 177.771 175.328 0.135 0.000 1.081 45 H CA 1.945 58.036 56.048 0.072 0.000 1.345 45 H CB -0.234 29.496 29.762 -0.055 0.000 1.393 45 H HN -0.014 nan 8.280 nan 0.000 0.520 46 R N -0.402 120.237 120.500 0.232 0.000 2.070 46 R HA -0.122 4.218 4.340 -0.000 0.000 0.233 46 R C 2.549 178.952 176.300 0.171 0.000 1.137 46 R CA 1.444 57.649 56.100 0.174 0.000 0.945 46 R CB -0.430 29.942 30.300 0.120 0.000 0.845 46 R HN 0.181 nan 8.270 nan 0.000 0.430 47 S N -0.023 115.774 115.700 0.163 0.000 2.399 47 S HA -0.195 4.275 4.470 -0.000 0.000 0.231 47 S C 1.749 176.434 174.600 0.142 0.000 1.022 47 S CA 1.041 59.322 58.200 0.134 0.000 0.983 47 S CB -0.239 63.044 63.200 0.139 0.000 0.803 47 S HN 0.414 nan 8.310 nan 0.000 0.480 48 Y N 1.084 121.427 120.300 0.072 0.000 2.200 48 Y HA -0.075 4.475 4.550 -0.000 0.000 0.290 48 Y C 2.060 178.020 175.900 0.099 0.000 1.137 48 Y CA 1.665 59.797 58.100 0.053 0.000 1.163 48 Y CB -0.365 38.086 38.460 -0.014 0.000 0.988 48 Y HN 0.333 nan 8.280 nan 0.000 0.518 49 L N 0.503 121.935 121.223 0.349 0.000 1.970 49 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 49 L C 2.150 179.193 176.870 0.288 0.000 1.071 49 L CA 1.969 57.006 54.840 0.328 0.000 0.751 49 L CB -0.896 41.339 42.059 0.293 0.000 0.889 49 L HN 0.336 nan 8.230 nan 0.000 0.432 50 I N -1.023 119.651 120.570 0.172 0.000 2.286 50 I HA -0.299 3.870 4.170 -0.000 0.000 0.248 50 I C 2.109 178.202 176.117 -0.040 0.000 1.115 50 I CA 1.721 63.037 61.300 0.027 0.000 1.392 50 I CB -0.535 37.475 38.000 0.017 0.000 1.065 50 I HN 0.332 nan 8.210 nan 0.000 0.418 51 T N 0.819 115.373 114.554 0.001 0.000 2.857 51 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 51 T C 1.847 176.593 174.700 0.076 0.000 1.048 51 T CA 0.753 62.855 62.100 0.003 0.000 1.139 51 T CB -0.260 68.604 68.868 -0.007 0.000 0.874 51 T HN 0.158 nan 8.240 nan 0.000 0.455 52 L N 1.900 123.145 121.223 0.037 0.000 2.043 52 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 52 L C 2.361 179.309 176.870 0.129 0.000 1.075 52 L CA 1.900 56.807 54.840 0.112 0.000 0.752 52 L CB -0.529 41.636 42.059 0.177 0.000 0.891 52 L HN 0.110 nan 8.230 nan 0.000 0.432 53 K N -0.390 120.040 120.400 0.050 0.000 2.063 53 K HA -0.288 4.032 4.320 -0.000 0.000 0.208 53 K C 2.337 178.825 176.600 -0.187 0.000 1.048 53 K CA 1.966 58.135 56.287 -0.196 0.000 0.928 53 K CB -0.215 31.810 32.500 -0.791 0.000 0.713 53 K HN 0.358 nan 8.250 nan 0.000 0.442 54 K N -0.331 119.950 120.400 -0.198 0.000 2.044 54 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 54 K C 1.776 178.155 176.600 -0.368 0.000 1.049 54 K CA 1.962 58.056 56.287 -0.321 0.000 0.927 54 K CB -0.160 32.093 32.500 -0.412 0.000 0.713 54 K HN 0.142 nan 8.250 nan 0.000 0.443 55 F N -0.577 119.338 119.950 -0.059 0.000 2.664 55 F HA 0.126 4.653 4.527 -0.000 0.000 0.296 55 F C 0.645 176.443 175.800 -0.004 0.000 1.125 55 F CA -0.033 57.950 58.000 -0.029 0.000 1.444 55 F CB 0.828 39.810 39.000 -0.029 0.000 1.114 55 F HN -0.132 nan 8.300 nan 0.000 0.576 56 S N -0.416 115.370 115.700 0.145 0.000 2.653 56 S HA 0.247 4.717 4.470 -0.000 0.000 0.268 56 S C 0.494 175.151 174.600 0.095 0.000 1.153 56 S CA -0.817 57.453 58.200 0.117 0.000 1.036 56 S CB 0.843 64.128 63.200 0.141 0.000 1.103 56 S HN 0.261 nan 8.310 nan 0.000 0.466 57 R N 3.723 124.265 120.500 0.071 0.000 2.092 57 R HA 0.089 4.429 4.340 -0.000 0.000 0.231 57 R C 2.127 178.498 176.300 0.119 0.000 1.119 57 R CA 1.211 57.363 56.100 0.087 0.000 0.970 57 R CB -0.140 30.189 30.300 0.049 0.000 0.864 57 R HN 0.664 nan 8.270 nan 0.000 0.440 58 R N -0.049 120.505 120.500 0.090 0.000 2.073 58 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 58 R C 2.112 178.435 176.300 0.038 0.000 1.120 58 R CA 1.401 57.550 56.100 0.080 0.000 0.967 58 R CB -0.223 30.135 30.300 0.097 0.000 0.862 58 R HN 0.305 nan 8.270 nan 0.000 0.436 59 A N 0.489 123.302 122.820 -0.012 0.000 1.873 59 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 59 A C 1.971 179.386 177.584 -0.282 0.000 1.186 59 A CA 1.198 53.024 52.037 -0.353 0.000 0.616 59 A CB -0.830 17.904 19.000 -0.443 0.000 0.823 59 A HN 0.491 nan 8.150 nan 0.000 0.442 60 F N 1.315 121.160 119.950 -0.176 0.000 2.091 60 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 60 F C 2.339 178.093 175.800 -0.077 0.000 1.103 60 F CA 1.755 59.692 58.000 -0.105 0.000 1.228 60 F CB -0.791 38.180 39.000 -0.049 0.000 0.984 60 F HN 0.220 nan 8.300 nan 0.000 0.477 61 G N 0.059 108.869 108.800 0.017 0.000 2.529 61 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.219 61 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.219 61 G C 1.732 176.552 174.900 -0.134 0.000 1.177 61 G CA 1.338 46.409 45.100 -0.048 0.000 0.773 61 G HN 0.360 nan 8.290 nan 0.000 0.573 62 K N -0.421 119.916 120.400 -0.106 0.000 2.032 62 K HA -0.040 4.280 4.320 -0.000 0.000 0.209 62 K C 2.686 179.219 176.600 -0.111 0.000 1.048 62 K CA 1.347 57.595 56.287 -0.065 0.000 0.927 62 K CB -0.396 32.116 32.500 0.021 0.000 0.712 62 K HN 0.223 nan 8.250 nan 0.000 0.441 63 V N 1.109 120.890 119.914 -0.222 0.000 2.307 63 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 63 V C 1.941 177.887 176.094 -0.247 0.000 1.045 63 V CA 2.175 64.358 62.300 -0.196 0.000 1.024 63 V CB -0.510 31.191 31.823 -0.203 0.000 0.651 63 V HN 0.410 nan 8.190 nan 0.000 0.449 64 D N 0.182 120.307 120.400 -0.458 0.000 2.084 64 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 64 D C 2.212 178.382 176.300 -0.217 0.000 0.990 64 D CA 1.576 55.306 54.000 -0.449 0.000 0.826 64 D CB -0.131 40.219 40.800 -0.751 0.000 0.971 64 D HN 0.318 nan 8.370 nan 0.000 0.453 65 K N -0.290 120.010 120.400 -0.167 0.000 2.097 65 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 65 K C 2.134 178.702 176.600 -0.054 0.000 1.049 65 K CA 1.010 57.248 56.287 -0.082 0.000 0.933 65 K CB -0.128 32.343 32.500 -0.049 0.000 0.717 65 K HN 0.164 nan 8.250 nan 0.000 0.442 66 A N 1.045 123.836 122.820 -0.048 0.000 1.969 66 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 66 A C 2.060 179.633 177.584 -0.020 0.000 1.169 66 A CA 1.234 53.265 52.037 -0.010 0.000 0.635 66 A CB -0.354 18.659 19.000 0.020 0.000 0.810 66 A HN 0.173 nan 8.150 nan 0.000 0.445 67 M N -1.166 118.404 119.600 -0.049 0.000 2.099 67 M HA -0.130 4.350 4.480 -0.000 0.000 0.262 67 M C 2.334 178.600 176.300 -0.057 0.000 1.067 67 M CA 1.499 56.771 55.300 -0.047 0.000 1.124 67 M CB -0.316 32.248 32.600 -0.060 0.000 1.353 67 M HN 0.317 nan 8.290 nan 0.000 0.410 68 R N 0.183 120.643 120.500 -0.066 0.000 2.127 68 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 68 R C 1.965 178.203 176.300 -0.103 0.000 1.134 68 R CA 1.758 57.817 56.100 -0.068 0.000 0.975 68 R CB -0.393 29.873 30.300 -0.057 0.000 0.865 68 R HN 0.427 nan 8.270 nan 0.000 0.447 69 S N -0.765 114.871 115.700 -0.106 0.000 2.582 69 S HA 0.181 4.651 4.470 -0.000 0.000 0.234 69 S C 0.258 174.703 174.600 -0.259 0.000 0.961 69 S CA -0.649 57.443 58.200 -0.179 0.000 0.953 69 S CB 0.570 63.733 63.200 -0.062 0.000 0.800 69 S HN -0.061 nan 8.310 nan 0.000 0.471 70 S N 1.688 117.289 115.700 -0.166 0.000 2.558 70 S HA 0.380 4.850 4.470 -0.000 0.000 0.288 70 S C -0.608 173.856 174.600 -0.227 0.000 1.318 70 S CA 0.113 58.254 58.200 -0.098 0.000 1.056 70 S CB -0.074 63.097 63.200 -0.047 0.000 0.853 70 S HN 0.491 nan 8.310 nan 0.000 0.505 71 F N 3.309 123.275 119.950 0.027 0.000 2.495 71 F HA 0.357 4.884 4.527 -0.000 0.000 0.327 71 F C -1.422 174.411 175.800 0.056 0.000 1.103 71 F CA -1.968 56.060 58.000 0.047 0.000 0.949 71 F CB 1.624 40.648 39.000 0.040 0.000 1.142 71 F HN 0.422 nan 8.300 nan 0.000 0.457 72 P HA -0.263 nan 4.420 nan 0.000 0.219 72 P C 1.787 179.266 177.300 0.298 0.000 1.161 72 P CA 1.659 64.948 63.100 0.315 0.000 0.909 72 P CB 0.055 31.954 31.700 0.332 0.000 0.793 73 V N -1.325 118.714 119.914 0.208 0.000 2.287 73 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 73 V C 2.470 178.627 176.094 0.106 0.000 1.053 73 V CA 2.048 64.414 62.300 0.109 0.000 1.027 73 V CB -1.168 30.672 31.823 0.030 0.000 0.646 73 V HN 0.126 nan 8.190 nan 0.000 0.447 74 M N 0.009 119.674 119.600 0.108 0.000 2.082 74 M HA -0.206 4.274 4.480 -0.000 0.000 0.258 74 M C 2.220 178.498 176.300 -0.037 0.000 1.069 74 M CA 1.919 57.252 55.300 0.054 0.000 1.102 74 M CB -0.758 31.900 32.600 0.097 0.000 1.336 74 M HN 0.426 nan 8.290 nan 0.000 0.404 75 N N -0.085 118.536 118.700 -0.131 0.000 2.084 75 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 75 N C 1.599 176.760 175.510 -0.581 0.000 1.030 75 N CA 1.489 54.235 53.050 -0.506 0.000 0.849 75 N CB -0.732 37.179 38.487 -0.960 0.000 1.012 75 N HN 0.366 nan 8.380 nan 0.000 0.423 76 Y N 1.470 121.530 120.300 -0.400 0.000 2.069 76 Y HA -0.233 4.317 4.550 -0.000 0.000 0.278 76 Y C 2.679 178.573 175.900 -0.010 0.000 1.175 76 Y CA 1.806 59.848 58.100 -0.097 0.000 1.134 76 Y CB -0.953 37.451 38.460 -0.093 0.000 0.965 76 Y HN 0.132 nan 8.280 nan 0.000 0.498 77 G N -1.361 107.497 108.800 0.097 0.000 2.476 77 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 77 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 77 G C 1.707 176.593 174.900 -0.022 0.000 1.164 77 G CA 1.827 46.935 45.100 0.013 0.000 0.768 77 G HN 0.388 nan 8.290 nan 0.000 0.560 78 T N -0.407 114.114 114.554 -0.054 0.000 2.812 78 T HA -0.107 4.243 4.350 -0.000 0.000 0.264 78 T C 1.957 176.632 174.700 -0.042 0.000 1.042 78 T CA 1.168 63.224 62.100 -0.074 0.000 1.140 78 T CB -0.331 68.488 68.868 -0.081 0.000 0.870 78 T HN 0.386 nan 8.240 nan 0.000 0.445 79 Y N 1.865 122.094 120.300 -0.119 0.000 2.165 79 Y HA -0.137 4.413 4.550 -0.000 0.000 0.286 79 Y C 1.891 177.787 175.900 -0.007 0.000 1.155 79 Y CA 1.247 59.322 58.100 -0.042 0.000 1.164 79 Y CB -0.496 37.963 38.460 -0.003 0.000 0.978 79 Y HN 0.123 nan 8.280 nan 0.000 0.513 80 L N -0.150 121.084 121.223 0.019 0.000 2.044 80 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 80 L C 2.748 179.554 176.870 -0.108 0.000 1.075 80 L CA 1.567 56.404 54.840 -0.006 0.000 0.747 80 L CB -0.685 41.499 42.059 0.210 0.000 0.903 80 L HN 0.127 nan 8.230 nan 0.000 0.435 81 R N 0.024 120.429 120.500 -0.159 0.000 2.136 81 R HA -0.234 4.106 4.340 -0.000 0.000 0.242 81 R C 2.135 178.226 176.300 -0.348 0.000 1.131 81 R CA 2.661 58.483 56.100 -0.463 0.000 0.937 81 R CB -0.654 29.235 30.300 -0.685 0.000 0.863 81 R HN 0.245 nan 8.270 nan 0.000 0.435 82 T N 0.896 115.295 114.554 -0.260 0.000 2.777 82 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 82 T C 1.860 176.453 174.700 -0.178 0.000 1.040 82 T CA 1.535 63.532 62.100 -0.171 0.000 1.141 82 T CB -0.313 68.490 68.868 -0.109 0.000 0.868 82 T HN 0.409 nan 8.240 nan 0.000 0.444 83 V N 0.809 120.547 119.914 -0.293 0.000 2.453 83 V HA 0.110 4.229 4.120 -0.000 0.000 0.247 83 V C 2.545 178.540 176.094 -0.165 0.000 1.048 83 V CA 1.886 64.010 62.300 -0.294 0.000 1.049 83 V CB -1.527 29.963 31.823 -0.555 0.000 0.672 83 V HN 0.433 nan 8.190 nan 0.000 0.457 84 G N 0.491 109.209 108.800 -0.137 0.000 2.418 84 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 84 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 84 G C 1.558 176.435 174.900 -0.039 0.000 1.158 84 G CA 1.281 46.347 45.100 -0.056 0.000 0.771 84 G HN 0.561 nan 8.290 nan 0.000 0.545 85 I N 0.926 121.462 120.570 -0.056 0.000 2.252 85 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 85 I C 2.233 178.338 176.117 -0.021 0.000 1.102 85 I CA 1.136 62.416 61.300 -0.032 0.000 1.385 85 I CB -0.115 37.861 38.000 -0.039 0.000 1.064 85 I HN 0.024 nan 8.210 nan 0.000 0.414 86 D N 1.019 121.403 120.400 -0.026 0.000 2.103 86 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 86 D C 2.319 178.620 176.300 0.002 0.000 0.978 86 D CA 1.503 55.504 54.000 0.001 0.000 0.829 86 D CB -0.366 40.432 40.800 -0.003 0.000 0.981 86 D HN 0.290 nan 8.370 nan 0.000 0.464 87 A N 1.285 124.094 122.820 -0.017 0.000 1.903 87 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 87 A C 2.321 179.908 177.584 0.004 0.000 1.191 87 A CA 2.814 54.848 52.037 -0.005 0.000 0.638 87 A CB -0.950 18.040 19.000 -0.017 0.000 0.823 87 A HN 0.256 nan 8.150 nan 0.000 0.451 88 A N -0.221 122.596 122.820 -0.005 0.000 1.877 88 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 88 A C 2.172 179.752 177.584 -0.006 0.000 1.186 88 A CA 1.583 53.617 52.037 -0.006 0.000 0.620 88 A CB -0.639 18.349 19.000 -0.019 0.000 0.822 88 A HN 0.520 nan 8.150 nan 0.000 0.443 89 I N -0.324 120.233 120.570 -0.021 0.000 2.099 89 I HA -0.298 3.872 4.170 -0.000 0.000 0.239 89 I C 2.418 178.515 176.117 -0.033 0.000 1.066 89 I CA 1.574 62.853 61.300 -0.036 0.000 1.324 89 I CB -0.488 37.496 38.000 -0.026 0.000 1.037 89 I HN 0.301 nan 8.210 nan 0.000 0.401 90 L N 0.138 121.353 121.223 -0.013 0.000 2.131 90 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 90 L C 2.513 179.388 176.870 0.007 0.000 1.092 90 L CA 1.287 56.124 54.840 -0.005 0.000 0.759 90 L CB -0.662 41.459 42.059 0.103 0.000 0.903 90 L HN 0.279 nan 8.230 nan 0.000 0.435 91 E N -0.067 120.151 120.200 0.032 0.000 2.038 91 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 91 E C 2.122 178.748 176.600 0.043 0.000 1.000 91 E CA 1.498 57.921 56.400 0.038 0.000 0.803 91 E CB -0.109 29.619 29.700 0.046 0.000 0.750 91 E HN 0.344 nan 8.360 nan 0.000 0.448 92 F N 1.032 120.919 119.950 -0.105 0.000 2.075 92 F HA -0.243 4.284 4.527 -0.000 0.000 0.297 92 F C 2.129 177.830 175.800 -0.165 0.000 1.113 92 F CA 1.034 58.955 58.000 -0.132 0.000 1.218 92 F CB -0.246 38.664 39.000 -0.151 0.000 0.984 92 F HN 0.061 nan 8.300 nan 0.000 0.472 93 L N -0.323 120.848 121.223 -0.087 0.000 2.051 93 L HA -0.265 4.074 4.340 -0.000 0.000 0.214 93 L C 2.540 179.306 176.870 -0.173 0.000 1.076 93 L CA 1.452 56.118 54.840 -0.290 0.000 0.758 93 L CB -1.534 40.053 42.059 -0.787 0.000 0.890 93 L HN 0.073 nan 8.230 nan 0.000 0.433 94 V N -0.188 119.672 119.914 -0.089 0.000 2.392 94 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 94 V C 2.657 178.691 176.094 -0.100 0.000 1.059 94 V CA 1.662 63.941 62.300 -0.034 0.000 1.051 94 V CB -0.575 31.247 31.823 -0.001 0.000 0.658 94 V HN 0.522 nan 8.190 nan 0.000 0.455 95 A N -0.613 122.093 122.820 -0.190 0.000 1.975 95 A HA 0.016 4.336 4.320 -0.000 0.000 0.215 95 A C 1.114 178.507 177.584 -0.318 0.000 1.170 95 A CA 0.709 52.591 52.037 -0.258 0.000 0.656 95 A CB -0.160 18.643 19.000 -0.329 0.000 0.821 95 A HN 0.633 nan 8.150 nan 0.000 0.449 96 N N 0.442 118.915 118.700 -0.378 0.000 2.776 96 N HA 0.168 4.908 4.740 -0.000 0.000 0.245 96 N C 0.129 175.529 175.510 -0.184 0.000 1.121 96 N CA -0.182 52.662 53.050 -0.344 0.000 0.852 96 N CB 1.576 39.735 38.487 -0.546 0.000 1.142 96 N HN 0.329 nan 8.380 nan 0.000 0.514 97 E N 2.614 122.734 120.200 -0.134 0.000 2.144 97 E HA -0.262 4.088 4.350 -0.000 0.000 0.243 97 E C 0.138 176.715 176.600 -0.039 0.000 1.043 97 E CA 1.828 58.170 56.400 -0.097 0.000 0.952 97 E CB 0.088 29.693 29.700 -0.159 0.000 0.849 97 E HN 0.390 nan 8.360 nan 0.000 0.522 98 K N 0.119 120.492 120.400 -0.045 0.000 2.248 98 K HA 0.407 4.727 4.320 -0.000 0.000 0.281 98 K C -1.378 175.234 176.600 0.020 0.000 1.054 98 K CA -0.338 55.972 56.287 0.039 0.000 0.903 98 K CB 1.038 33.563 32.500 0.042 0.000 1.077 98 K HN 0.113 nan 8.250 nan 0.000 0.474 99 V N 3.940 123.879 119.914 0.042 0.000 3.114 99 V HA 0.338 4.458 4.120 -0.000 0.000 0.308 99 V C -1.703 174.396 176.094 0.007 0.000 1.168 99 V CA -0.652 61.662 62.300 0.023 0.000 1.015 99 V CB 2.433 34.267 31.823 0.020 0.000 1.050 99 V HN 0.907 nan 8.190 nan 0.000 0.433 100 Q N 3.285 123.054 119.800 -0.050 0.000 2.337 100 Q HA 0.783 5.123 4.340 -0.000 0.000 0.270 100 Q C -2.028 173.841 176.000 -0.218 0.000 1.043 100 Q CA -0.715 55.024 55.803 -0.108 0.000 0.794 100 Q CB 2.306 30.976 28.738 -0.114 0.000 1.281 100 Q HN 0.437 nan 8.270 nan 0.000 0.446 101 V N 2.517 122.277 119.914 -0.257 0.000 2.435 101 V HA 0.436 4.556 4.120 -0.000 0.000 0.290 101 V C -0.423 175.329 176.094 -0.570 0.000 1.030 101 V CA -0.756 61.276 62.300 -0.447 0.000 0.881 101 V CB 1.743 33.240 31.823 -0.542 0.000 0.983 101 V HN 0.694 nan 8.190 nan 0.000 0.445 102 V N 4.237 123.838 119.914 -0.521 0.000 2.349 102 V HA 0.379 4.499 4.120 -0.000 0.000 0.284 102 V C -0.052 175.802 176.094 -0.401 0.000 1.014 102 V CA -0.641 61.409 62.300 -0.416 0.000 0.826 102 V CB 1.481 33.094 31.823 -0.349 0.000 1.009 102 V HN 0.855 nan 8.190 nan 0.000 0.431 103 N N 5.547 124.033 118.700 -0.357 0.000 2.437 103 N HA 0.386 5.126 4.740 -0.000 0.000 0.243 103 N C -0.774 174.692 175.510 -0.073 0.000 1.041 103 N CA -0.217 52.724 53.050 -0.181 0.000 0.940 103 N CB 0.987 39.460 38.487 -0.024 0.000 1.133 103 N HN 0.594 nan 8.380 nan 0.000 0.506 104 L N 1.866 123.049 121.223 -0.067 0.000 2.276 104 L HA 0.384 4.724 4.340 -0.000 0.000 0.286 104 L C 1.397 178.293 176.870 0.043 0.000 1.061 104 L CA -0.823 54.005 54.840 -0.019 0.000 0.807 104 L CB 1.186 43.239 42.059 -0.011 0.000 1.177 104 L HN 0.663 nan 8.230 nan 0.000 0.429 105 G N 1.980 110.797 108.800 0.028 0.000 2.350 105 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.298 105 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.298 105 G C 0.909 175.866 174.900 0.095 0.000 1.037 105 G CA 0.341 45.475 45.100 0.057 0.000 1.074 105 G HN 1.016 nan 8.290 nan 0.000 0.511 106 C N -1.260 118.090 119.300 0.085 0.000 2.450 106 C HA 0.483 4.943 4.460 -0.000 0.000 0.279 106 C C 2.621 177.674 174.990 0.105 0.000 1.335 106 C CA 0.754 59.837 59.018 0.109 0.000 1.749 106 C CB -1.163 26.661 27.740 0.141 0.000 1.963 106 C HN 2.476 nan 8.230 nan 0.000 0.501 107 G N 0.778 109.639 108.800 0.103 0.000 2.574 107 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.286 107 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.286 107 G C 0.710 175.656 174.900 0.077 0.000 1.212 107 G CA 0.514 45.674 45.100 0.100 0.000 0.979 107 G HN 0.830 nan 8.290 nan 0.000 0.557 108 S N 1.212 116.924 115.700 0.020 0.000 2.631 108 S HA 0.210 4.680 4.470 -0.000 0.000 0.217 108 S C 0.589 175.004 174.600 -0.309 0.000 0.958 108 S CA 0.643 58.731 58.200 -0.187 0.000 0.920 108 S CB -0.054 62.999 63.200 -0.245 0.000 0.776 108 S HN 0.710 nan 8.310 nan 0.000 0.517 109 D N 1.629 121.965 120.400 -0.107 0.000 2.493 109 D HA 0.009 4.649 4.640 -0.000 0.000 0.240 109 D C 0.402 176.606 176.300 -0.159 0.000 1.142 109 D CA 0.428 54.383 54.000 -0.073 0.000 0.872 109 D CB 0.415 41.242 40.800 0.046 0.000 1.173 109 D HN 0.174 nan 8.370 nan 0.000 0.467 110 L N 4.220 125.311 121.223 -0.220 0.000 3.014 110 L HA 0.181 4.520 4.340 -0.000 0.000 0.263 110 L C 2.104 178.829 176.870 -0.241 0.000 1.207 110 L CA -0.255 54.374 54.840 -0.351 0.000 1.017 110 L CB 0.034 41.726 42.059 -0.611 0.000 1.360 110 L HN 0.444 nan 8.230 nan 0.000 0.560 111 R N 1.233 121.686 120.500 -0.079 0.000 2.189 111 R HA -0.149 4.191 4.340 -0.000 0.000 0.223 111 R C 2.209 178.437 176.300 -0.119 0.000 1.092 111 R CA 1.161 57.287 56.100 0.043 0.000 0.989 111 R CB -0.199 30.197 30.300 0.161 0.000 0.876 111 R HN 0.352 nan 8.270 nan 0.000 0.457 112 M N 1.011 120.299 119.600 -0.519 0.000 2.202 112 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 112 M C 1.704 177.679 176.300 -0.541 0.000 1.063 112 M CA 1.645 56.388 55.300 -0.927 0.000 1.097 112 M CB -0.947 30.644 32.600 -1.682 0.000 1.382 112 M HN 0.257 nan 8.290 nan 0.000 0.413 113 L N 0.572 121.459 121.223 -0.561 0.000 1.989 113 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 113 L C -0.131 176.573 176.870 -0.277 0.000 1.071 113 L CA 1.536 55.965 54.840 -0.686 0.000 0.749 113 L CB -2.742 38.555 42.059 -1.271 0.000 0.890 113 L HN 0.236 nan 8.230 nan 0.000 0.431 114 P HA -0.163 nan 4.420 nan 0.000 0.215 114 P C 2.016 179.422 177.300 0.177 0.000 1.157 114 P CA 1.378 64.653 63.100 0.292 0.000 0.863 114 P CB 0.054 31.977 31.700 0.372 0.000 0.787 115 L N -1.378 119.957 121.223 0.187 0.000 1.994 115 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 115 L C 2.570 179.612 176.870 0.288 0.000 1.071 115 L CA 1.444 56.492 54.840 0.347 0.000 0.745 115 L CB -1.114 41.120 42.059 0.293 0.000 0.892 115 L HN -0.072 nan 8.230 nan 0.000 0.431 116 L N -0.700 120.584 121.223 0.102 0.000 2.079 116 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 116 L C 2.727 179.617 176.870 0.033 0.000 1.081 116 L CA 1.334 56.204 54.840 0.049 0.000 0.752 116 L CB -0.446 41.569 42.059 -0.073 0.000 0.896 116 L HN 0.413 nan 8.230 nan 0.000 0.433 117 Q N -0.257 119.558 119.800 0.024 0.000 2.049 117 Q HA -0.188 4.152 4.340 -0.000 0.000 0.198 117 Q C 2.332 178.307 176.000 -0.041 0.000 0.971 117 Q CA 1.379 57.197 55.803 0.024 0.000 0.833 117 Q CB 0.043 28.843 28.738 0.104 0.000 0.896 117 Q HN 0.460 nan 8.270 nan 0.000 0.434 118 M N -0.640 118.890 119.600 -0.117 0.000 2.229 118 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 118 M C -0.328 175.547 176.300 -0.709 0.000 1.063 118 M CA 1.044 56.061 55.300 -0.472 0.000 1.114 118 M CB 0.444 32.601 32.600 -0.738 0.000 1.387 118 M HN -0.003 nan 8.290 nan 0.000 0.420 119 F N -0.874 119.114 119.950 0.063 0.000 2.513 119 F HA 0.325 4.852 4.527 -0.000 0.000 0.358 119 F C -1.983 173.861 175.800 0.074 0.000 1.118 119 F CA -2.140 55.909 58.000 0.082 0.000 1.037 119 F CB 0.668 39.721 39.000 0.088 0.000 1.276 119 F HN -0.166 nan 8.300 nan 0.000 0.446 120 P HA -0.094 nan 4.420 nan 0.000 0.225 120 P C 0.472 177.697 177.300 -0.124 0.000 1.156 120 P CA 1.376 64.477 63.100 0.001 0.000 0.787 120 P CB 0.171 31.832 31.700 -0.065 0.000 0.802 121 H N -1.090 118.048 119.070 0.113 0.000 2.472 121 H HA 0.314 4.870 4.556 -0.000 0.000 0.287 121 H C 0.181 175.559 175.328 0.083 0.000 1.112 121 H CA -0.541 55.556 56.048 0.081 0.000 1.021 121 H CB 0.374 30.173 29.762 0.062 0.000 1.635 121 H HN 0.152 nan 8.280 nan 0.000 0.559 122 L N 1.198 122.537 121.223 0.193 0.000 2.317 122 L HA 0.689 5.029 4.340 -0.000 0.000 0.281 122 L C -0.579 176.369 176.870 0.129 0.000 1.024 122 L CA -0.641 54.293 54.840 0.156 0.000 0.810 122 L CB 1.080 43.262 42.059 0.204 0.000 1.240 122 L HN 0.053 nan 8.230 nan 0.000 0.427 123 A N 4.435 127.314 122.820 0.098 0.000 2.340 123 A HA 0.615 4.935 4.320 -0.000 0.000 0.331 123 A C -1.840 175.823 177.584 0.133 0.000 1.140 123 A CA -0.415 51.676 52.037 0.091 0.000 0.801 123 A CB 1.029 20.048 19.000 0.032 0.000 1.234 123 A HN 0.779 nan 8.150 nan 0.000 0.469 124 Y N 0.937 121.248 120.300 0.019 0.000 2.457 124 Y HA 0.553 5.103 4.550 -0.000 0.000 0.343 124 Y C -1.217 174.665 175.900 -0.030 0.000 0.994 124 Y CA -0.640 57.483 58.100 0.039 0.000 1.031 124 Y CB 2.202 40.751 38.460 0.149 0.000 1.246 124 Y HN 0.537 nan 8.280 nan 0.000 0.449 125 V N 4.788 124.664 119.914 -0.064 0.000 2.577 125 V HA 0.314 4.434 4.120 -0.000 0.000 0.303 125 V C -1.106 174.971 176.094 -0.029 0.000 1.042 125 V CA -0.924 61.330 62.300 -0.076 0.000 0.872 125 V CB 1.689 33.455 31.823 -0.096 0.000 0.998 125 V HN 0.680 nan 8.190 nan 0.000 0.423 126 D N 3.956 124.381 120.400 0.041 0.000 2.225 126 D HA 0.656 5.295 4.640 -0.000 0.000 0.248 126 D C -0.576 175.748 176.300 0.041 0.000 1.096 126 D CA 0.125 54.203 54.000 0.130 0.000 0.863 126 D CB 1.809 42.745 40.800 0.228 0.000 1.156 126 D HN 0.412 nan 8.370 nan 0.000 0.450 127 I N 2.075 122.664 120.570 0.032 0.000 2.498 127 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 127 I C -0.094 176.024 176.117 0.002 0.000 1.032 127 I CA -0.601 60.704 61.300 0.008 0.000 1.073 127 I CB 2.239 40.227 38.000 -0.019 0.000 1.251 127 I HN 0.113 nan 8.210 nan 0.000 0.426 128 D N 3.054 123.450 120.400 -0.007 0.000 2.665 128 D HA 0.288 4.928 4.640 -0.000 0.000 0.287 128 D C -1.180 175.098 176.300 -0.037 0.000 1.266 128 D CA -0.492 53.490 54.000 -0.029 0.000 0.830 128 D CB 1.811 42.643 40.800 0.054 0.000 1.356 128 D HN 0.244 nan 8.370 nan 0.000 0.437 129 Y N 1.563 121.880 120.300 0.028 0.000 2.652 129 Y HA -0.079 4.471 4.550 -0.000 0.000 0.344 129 Y C 2.127 178.034 175.900 0.012 0.000 1.254 129 Y CA 0.546 58.654 58.100 0.014 0.000 1.480 129 Y CB 0.364 38.825 38.460 0.001 0.000 1.345 129 Y HN 0.377 nan 8.280 nan 0.000 0.617 130 N N 1.096 119.919 118.700 0.205 0.000 2.104 130 N HA -0.244 4.496 4.740 -0.000 0.000 0.190 130 N C 1.202 176.762 175.510 0.082 0.000 1.024 130 N CA 1.721 54.833 53.050 0.105 0.000 0.853 130 N CB 0.152 38.682 38.487 0.071 0.000 1.008 130 N HN 0.721 nan 8.380 nan 0.000 0.424 131 E N 0.526 120.773 120.200 0.078 0.000 2.085 131 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 131 E C 2.196 178.835 176.600 0.066 0.000 0.994 131 E CA 1.144 57.573 56.400 0.049 0.000 0.801 131 E CB -0.400 29.311 29.700 0.017 0.000 0.743 131 E HN 0.291 nan 8.360 nan 0.000 0.453 132 S N 0.168 115.925 115.700 0.095 0.000 2.345 132 S HA -0.146 4.324 4.470 -0.000 0.000 0.220 132 S C 2.287 176.949 174.600 0.104 0.000 1.031 132 S CA 1.348 59.613 58.200 0.108 0.000 0.996 132 S CB -0.595 62.682 63.200 0.128 0.000 0.882 132 S HN 0.330 nan 8.310 nan 0.000 0.445 133 V N 0.869 120.840 119.914 0.094 0.000 2.407 133 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 133 V C 2.172 178.296 176.094 0.049 0.000 1.055 133 V CA 1.595 63.943 62.300 0.080 0.000 1.049 133 V CB -0.756 31.109 31.823 0.070 0.000 0.662 133 V HN 0.198 nan 8.190 nan 0.000 0.455 134 E N 0.496 120.716 120.200 0.033 0.000 2.038 134 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 134 E C 2.130 178.698 176.600 -0.053 0.000 1.000 134 E CA 1.800 58.197 56.400 -0.006 0.000 0.803 134 E CB -0.528 29.173 29.700 0.001 0.000 0.750 134 E HN 0.592 nan 8.360 nan 0.000 0.448 135 L N 1.604 122.816 121.223 -0.019 0.000 2.083 135 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 135 L C 2.304 179.119 176.870 -0.090 0.000 1.083 135 L CA 1.969 56.777 54.840 -0.053 0.000 0.752 135 L CB -0.469 41.633 42.059 0.071 0.000 0.899 135 L HN 0.011 nan 8.230 nan 0.000 0.433 136 K N -0.837 119.577 120.400 0.023 0.000 2.076 136 K HA -0.201 4.119 4.320 -0.000 0.000 0.204 136 K C 2.053 178.651 176.600 -0.004 0.000 1.051 136 K CA 1.290 57.626 56.287 0.082 0.000 0.949 136 K CB -0.257 32.370 32.500 0.211 0.000 0.726 136 K HN 0.368 nan 8.250 nan 0.000 0.443 137 N N 0.461 119.157 118.700 -0.006 0.000 2.049 137 N HA -0.218 4.522 4.740 -0.000 0.000 0.198 137 N C 1.514 176.933 175.510 -0.153 0.000 1.030 137 N CA 2.471 55.498 53.050 -0.038 0.000 0.870 137 N CB -0.355 38.120 38.487 -0.019 0.000 1.045 137 N HN 0.157 nan 8.380 nan 0.000 0.434 138 S N -0.176 115.340 115.700 -0.306 0.000 2.359 138 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 138 S C 2.000 176.235 174.600 -0.608 0.000 1.039 138 S CA 1.539 59.357 58.200 -0.638 0.000 1.042 138 S CB -0.490 61.981 63.200 -1.215 0.000 0.915 138 S HN 0.361 nan 8.310 nan 0.000 0.439 139 I N 1.255 121.510 120.570 -0.525 0.000 2.127 139 I HA -0.218 3.952 4.170 -0.000 0.000 0.241 139 I C 2.147 178.140 176.117 -0.208 0.000 1.075 139 I CA 1.202 62.285 61.300 -0.362 0.000 1.334 139 I CB -0.454 37.145 38.000 -0.669 0.000 1.040 139 I HN 0.223 nan 8.210 nan 0.000 0.405 140 L N 0.078 121.211 121.223 -0.150 0.000 2.046 140 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 140 L C 2.618 179.454 176.870 -0.056 0.000 1.077 140 L CA 1.511 56.302 54.840 -0.082 0.000 0.747 140 L CB -0.561 41.471 42.059 -0.045 0.000 0.896 140 L HN 0.173 nan 8.230 nan 0.000 0.432 141 R N -0.548 119.925 120.500 -0.044 0.000 2.240 141 R HA -0.113 4.227 4.340 -0.000 0.000 0.203 141 R C 2.020 178.335 176.300 0.025 0.000 1.011 141 R CA 0.612 56.706 56.100 -0.010 0.000 1.007 141 R CB 0.017 30.312 30.300 -0.007 0.000 0.911 141 R HN 0.269 nan 8.270 nan 0.000 0.468 142 E N 1.033 121.265 120.200 0.053 0.000 2.122 142 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 142 E C 0.311 176.955 176.600 0.074 0.000 0.977 142 E CA 0.459 56.940 56.400 0.134 0.000 0.820 142 E CB 0.171 30.098 29.700 0.379 0.000 0.770 142 E HN 0.008 nan 8.360 nan 0.000 0.462 143 S N 0.476 116.200 115.700 0.041 0.000 2.481 143 S HA 0.023 4.493 4.470 -0.000 0.000 0.276 143 S C 0.957 175.576 174.600 0.032 0.000 1.247 143 S CA -0.253 57.966 58.200 0.031 0.000 1.053 143 S CB 0.666 63.879 63.200 0.021 0.000 0.925 143 S HN 0.356 nan 8.310 nan 0.000 0.491 144 E N 4.030 124.252 120.200 0.037 0.000 2.023 144 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 144 E C 1.744 178.378 176.600 0.057 0.000 1.003 144 E CA 1.510 57.932 56.400 0.037 0.000 0.809 144 E CB -0.131 29.588 29.700 0.032 0.000 0.755 144 E HN 0.907 nan 8.360 nan 0.000 0.449 145 I N 0.803 121.426 120.570 0.090 0.000 2.194 145 I HA -0.320 3.850 4.170 -0.000 0.000 0.246 145 I C 2.196 178.426 176.117 0.189 0.000 1.093 145 I CA 1.195 62.595 61.300 0.167 0.000 1.355 145 I CB 0.040 38.164 38.000 0.207 0.000 1.046 145 I HN 0.208 nan 8.210 nan 0.000 0.413 146 L N -0.278 120.996 121.223 0.085 0.000 2.270 146 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 146 L C 2.611 179.412 176.870 -0.114 0.000 1.104 146 L CA 0.569 55.352 54.840 -0.094 0.000 0.804 146 L CB -0.510 41.495 42.059 -0.090 0.000 0.937 146 L HN 0.160 nan 8.230 nan 0.000 0.450 147 R N 0.612 121.088 120.500 -0.040 0.000 2.092 147 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 147 R C 2.230 178.511 176.300 -0.031 0.000 1.119 147 R CA 1.245 57.324 56.100 -0.035 0.000 0.970 147 R CB -0.082 30.215 30.300 -0.004 0.000 0.864 147 R HN 0.247 nan 8.270 nan 0.000 0.440 148 I N 0.386 120.955 120.570 -0.001 0.000 2.233 148 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 148 I C 2.479 178.593 176.117 -0.005 0.000 1.093 148 I CA 1.446 62.756 61.300 0.016 0.000 1.380 148 I CB -0.242 37.792 38.000 0.057 0.000 1.067 148 I HN 0.260 nan 8.210 nan 0.000 0.413 149 S N 1.060 116.746 115.700 -0.023 0.000 2.387 149 S HA -0.182 4.288 4.470 -0.000 0.000 0.230 149 S C 1.895 176.367 174.600 -0.213 0.000 1.035 149 S CA 1.315 59.441 58.200 -0.122 0.000 1.014 149 S CB -0.741 62.208 63.200 -0.419 0.000 0.836 149 S HN 0.456 nan 8.310 nan 0.000 0.466 150 L N 0.693 121.786 121.223 -0.217 0.000 2.529 150 L HA 0.304 4.644 4.340 -0.000 0.000 0.223 150 L C 1.704 178.526 176.870 -0.080 0.000 1.113 150 L CA 0.304 55.034 54.840 -0.183 0.000 0.861 150 L CB -0.667 41.264 42.059 -0.213 0.000 1.012 150 L HN 0.615 nan 8.230 nan 0.000 0.461 151 G N 1.400 110.167 108.800 -0.055 0.000 2.246 151 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.273 151 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.273 151 G C -0.097 174.794 174.900 -0.015 0.000 1.055 151 G CA -0.091 44.994 45.100 -0.025 0.000 0.851 151 G HN 0.203 nan 8.290 nan 0.000 0.500 152 L N 0.517 121.730 121.223 -0.017 0.000 2.357 152 L HA 0.561 4.901 4.340 -0.000 0.000 0.273 152 L C 1.012 177.883 176.870 0.002 0.000 1.080 152 L CA -0.678 54.160 54.840 -0.004 0.000 0.803 152 L CB 1.595 43.651 42.059 -0.006 0.000 1.174 152 L HN 0.194 nan 8.230 nan 0.000 0.443 153 S N 0.904 116.608 115.700 0.007 0.000 2.617 153 S HA 0.114 4.584 4.470 -0.000 0.000 0.269 153 S C 0.878 175.487 174.600 0.014 0.000 1.292 153 S CA -0.617 57.589 58.200 0.011 0.000 1.010 153 S CB 1.529 64.736 63.200 0.012 0.000 0.944 153 S HN 0.576 nan 8.310 nan 0.000 0.536 154 K N 0.922 121.333 120.400 0.017 0.000 2.228 154 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 154 K C 0.689 177.305 176.600 0.028 0.000 1.051 154 K CA 0.663 56.965 56.287 0.024 0.000 0.960 154 K CB 0.037 32.554 32.500 0.028 0.000 0.743 154 K HN 0.742 nan 8.250 nan 0.000 0.458 155 E N 0.981 121.195 120.200 0.024 0.000 2.392 155 E HA -0.031 4.318 4.350 -0.000 0.000 0.259 155 E C -0.844 175.769 176.600 0.022 0.000 1.108 155 E CA -0.397 56.017 56.400 0.025 0.000 0.916 155 E CB 0.648 30.361 29.700 0.022 0.000 0.989 155 E HN -0.056 nan 8.360 nan 0.000 0.432 156 D N 2.631 123.044 120.400 0.022 0.000 2.385 156 D HA 0.018 4.658 4.640 -0.000 0.000 0.260 156 D C 0.166 176.481 176.300 0.024 0.000 1.326 156 D CA 0.397 54.409 54.000 0.021 0.000 1.023 156 D CB 0.515 41.325 40.800 0.018 0.000 1.083 156 D HN 0.570 nan 8.370 nan 0.000 0.517 157 T N -1.175 113.395 114.554 0.027 0.000 3.014 157 T HA 0.308 4.658 4.350 -0.000 0.000 0.250 157 T C 0.849 175.571 174.700 0.037 0.000 1.060 157 T CA -0.407 61.709 62.100 0.028 0.000 1.040 157 T CB 0.593 69.475 68.868 0.023 0.000 0.971 157 T HN 0.269 nan 8.240 nan 0.000 0.497 158 A N 1.828 124.678 122.820 0.049 0.000 2.306 158 A HA 0.635 4.955 4.320 -0.000 0.000 0.314 158 A C 0.157 177.794 177.584 0.090 0.000 1.164 158 A CA -0.844 51.238 52.037 0.075 0.000 0.822 158 A CB 0.812 19.868 19.000 0.092 0.000 1.130 158 A HN 0.086 nan 8.150 nan 0.000 0.496 159 K N 1.025 121.490 120.400 0.108 0.000 2.107 159 K HA 0.286 4.606 4.320 -0.000 0.000 0.251 159 K C 0.509 177.152 176.600 0.072 0.000 1.012 159 K CA -0.202 56.133 56.287 0.081 0.000 0.920 159 K CB 0.872 33.417 32.500 0.076 0.000 1.033 159 K HN 0.654 nan 8.250 nan 0.000 0.478 160 S N 2.090 117.788 115.700 -0.003 0.000 2.558 160 S HA 0.016 4.485 4.470 -0.000 0.000 0.291 160 S C -1.605 172.861 174.600 -0.224 0.000 1.306 160 S CA -0.710 57.432 58.200 -0.098 0.000 1.056 160 S CB 0.149 63.301 63.200 -0.081 0.000 0.836 160 S HN 0.327 nan 8.310 nan 0.000 0.504 161 P HA 0.297 nan 4.420 nan 0.000 0.259 161 P C -0.805 176.224 177.300 -0.451 0.000 1.530 161 P CA -0.034 62.794 63.100 -0.453 0.000 1.022 161 P CB -0.124 31.308 31.700 -0.447 0.000 1.514 162 F N -0.471 119.465 119.950 -0.022 0.000 2.421 162 F HA 0.254 4.781 4.527 -0.000 0.000 0.337 162 F C 1.411 177.196 175.800 -0.026 0.000 1.105 162 F CA -1.050 56.929 58.000 -0.036 0.000 1.049 162 F CB 1.417 40.389 39.000 -0.047 0.000 1.139 162 F HN -0.323 nan 8.300 nan 0.000 0.479 163 L N 2.706 124.025 121.223 0.160 0.000 2.202 163 L HA 0.217 4.557 4.340 -0.000 0.000 0.205 163 L C 0.238 177.161 176.870 0.088 0.000 1.083 163 L CA 0.931 55.825 54.840 0.090 0.000 0.790 163 L CB -0.179 41.914 42.059 0.057 0.000 0.942 163 L HN 0.424 nan 8.230 nan 0.000 0.452 164 I N -0.894 119.727 120.570 0.085 0.000 2.545 164 I HA 0.322 4.492 4.170 -0.000 0.000 0.292 164 I C -1.037 175.035 176.117 -0.075 0.000 1.040 164 I CA -0.497 60.823 61.300 0.034 0.000 1.068 164 I CB 2.227 40.278 38.000 0.084 0.000 1.251 164 I HN -0.164 nan 8.210 nan 0.000 0.424 165 D N 5.713 126.051 120.400 -0.103 0.000 2.337 165 D HA 0.183 4.823 4.640 -0.000 0.000 0.238 165 D C -1.311 174.898 176.300 -0.151 0.000 1.331 165 D CA -0.225 53.604 54.000 -0.284 0.000 0.967 165 D CB 0.982 41.579 40.800 -0.338 0.000 1.382 165 D HN 0.250 nan 8.370 nan 0.000 0.549 166 Q N 2.028 121.764 119.800 -0.107 0.000 2.589 166 Q HA 0.487 4.827 4.340 -0.000 0.000 0.245 166 Q C 0.847 176.841 176.000 -0.009 0.000 0.931 166 Q CA 0.064 55.853 55.803 -0.023 0.000 0.730 166 Q CB 1.261 30.025 28.738 0.042 0.000 1.315 166 Q HN 0.714 nan 8.270 nan 0.000 0.469 167 G N 3.815 112.598 108.800 -0.028 0.000 3.024 167 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.339 167 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.339 167 G C 0.561 175.449 174.900 -0.020 0.000 1.200 167 G CA 0.802 45.889 45.100 -0.021 0.000 0.968 167 G HN 0.578 nan 8.290 nan 0.000 0.593 168 R N -0.525 119.984 120.500 0.015 0.000 2.509 168 R HA 0.396 4.736 4.340 -0.000 0.000 0.300 168 R C -0.376 175.996 176.300 0.120 0.000 0.985 168 R CA -0.013 56.113 56.100 0.043 0.000 1.092 168 R CB 0.750 31.080 30.300 0.050 0.000 1.237 168 R HN 0.457 nan 8.270 nan 0.000 0.546 169 Y N 0.763 121.033 120.300 -0.050 0.000 2.386 169 Y HA 0.403 4.953 4.550 -0.000 0.000 0.334 169 Y C -1.391 174.457 175.900 -0.087 0.000 1.002 169 Y CA -1.120 56.962 58.100 -0.030 0.000 1.068 169 Y CB 1.371 39.788 38.460 -0.073 0.000 1.203 169 Y HN -0.265 nan 8.280 nan 0.000 0.443 170 K N 5.669 125.659 120.400 -0.683 0.000 2.324 170 K HA 0.595 4.915 4.320 -0.000 0.000 0.253 170 K C -1.970 174.152 176.600 -0.795 0.000 0.932 170 K CA -0.973 54.902 56.287 -0.687 0.000 0.799 170 K CB 2.294 34.448 32.500 -0.576 0.000 1.154 170 K HN 0.569 nan 8.250 nan 0.000 0.425 171 L N 2.376 123.326 121.223 -0.456 0.000 2.319 171 L HA 0.715 5.055 4.340 -0.000 0.000 0.281 171 L C -1.420 175.503 176.870 0.087 0.000 1.005 171 L CA -0.152 54.584 54.840 -0.173 0.000 0.828 171 L CB 1.351 43.378 42.059 -0.052 0.000 1.227 171 L HN 0.764 nan 8.230 nan 0.000 0.415 172 A N 4.235 127.113 122.820 0.096 0.000 2.414 172 A HA 0.931 5.251 4.320 -0.000 0.000 0.306 172 A C -0.644 176.954 177.584 0.023 0.000 1.054 172 A CA -0.215 51.873 52.037 0.085 0.000 0.724 172 A CB 1.379 20.439 19.000 0.101 0.000 1.267 172 A HN 1.024 nan 8.150 nan 0.000 0.418 173 A N 0.273 123.091 122.820 -0.004 0.000 2.340 173 A HA 0.666 4.986 4.320 -0.000 0.000 0.268 173 A C -0.079 177.491 177.584 -0.023 0.000 1.100 173 A CA -0.156 51.884 52.037 0.004 0.000 0.803 173 A CB 0.240 19.253 19.000 0.021 0.000 1.043 173 A HN 2.065 nan 8.150 nan 0.000 0.488 174 C N 1.154 120.437 119.300 -0.029 0.000 3.241 174 C HA 0.491 4.951 4.460 -0.000 0.000 0.348 174 C C -1.519 173.426 174.990 -0.075 0.000 1.180 174 C CA -0.725 58.269 59.018 -0.041 0.000 1.273 174 C CB 1.548 29.259 27.740 -0.049 0.000 1.620 174 C HN 0.955 nan 8.230 nan 0.000 0.510 175 D N 3.106 123.491 120.400 -0.024 0.000 2.365 175 D HA 0.246 4.886 4.640 -0.000 0.000 0.237 175 D C 1.052 177.319 176.300 -0.056 0.000 1.190 175 D CA 0.039 54.023 54.000 -0.028 0.000 0.867 175 D CB 0.677 41.544 40.800 0.112 0.000 1.050 175 D HN 0.604 nan 8.370 nan 0.000 0.491 176 L N 3.182 124.323 121.223 -0.137 0.000 2.549 176 L HA -0.075 4.265 4.340 -0.000 0.000 0.229 176 L C 1.325 178.198 176.870 0.005 0.000 1.158 176 L CA 0.610 55.415 54.840 -0.058 0.000 0.842 176 L CB -0.184 41.835 42.059 -0.065 0.000 0.952 176 L HN 0.371 nan 8.230 nan 0.000 0.452 177 N N -1.220 117.495 118.700 0.025 0.000 2.373 177 N HA -0.065 4.675 4.740 -0.000 0.000 0.181 177 N C 0.299 175.830 175.510 0.036 0.000 1.082 177 N CA -0.039 53.044 53.050 0.055 0.000 0.885 177 N CB 0.341 38.885 38.487 0.095 0.000 0.977 177 N HN 0.088 nan 8.380 nan 0.000 0.462 178 D N 0.922 121.339 120.400 0.028 0.000 2.428 178 D HA 0.071 4.711 4.640 -0.000 0.000 0.221 178 D C 0.613 176.918 176.300 0.008 0.000 1.123 178 D CA -0.330 53.680 54.000 0.016 0.000 0.869 178 D CB 0.722 41.532 40.800 0.018 0.000 1.032 178 D HN -0.005 nan 8.370 nan 0.000 0.506 179 I N 3.069 123.642 120.570 0.005 0.000 2.546 179 I HA -0.171 3.999 4.170 -0.000 0.000 0.255 179 I C 1.857 177.971 176.117 -0.004 0.000 1.163 179 I CA 1.349 62.651 61.300 0.002 0.000 1.457 179 I CB 0.029 38.027 38.000 -0.003 0.000 1.092 179 I HN 0.320 nan 8.210 nan 0.000 0.434 180 T N -0.208 114.342 114.554 -0.007 0.000 2.777 180 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 180 T C 1.815 176.508 174.700 -0.013 0.000 1.040 180 T CA 1.512 63.605 62.100 -0.012 0.000 1.141 180 T CB -0.220 68.641 68.868 -0.012 0.000 0.868 180 T HN 0.462 nan 8.240 nan 0.000 0.444 181 E N 0.453 120.646 120.200 -0.011 0.000 2.150 181 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 181 E C 1.951 178.540 176.600 -0.018 0.000 0.985 181 E CA 1.143 57.533 56.400 -0.018 0.000 0.814 181 E CB 0.005 29.696 29.700 -0.015 0.000 0.752 181 E HN 0.392 nan 8.360 nan 0.000 0.466 182 T N -0.012 114.537 114.554 -0.008 0.000 2.777 182 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 182 T C 2.000 176.707 174.700 0.012 0.000 1.040 182 T CA 1.883 63.984 62.100 0.002 0.000 1.141 182 T CB -0.426 68.450 68.868 0.013 0.000 0.868 182 T HN 0.410 nan 8.240 nan 0.000 0.444 183 T N 0.807 115.363 114.554 0.003 0.000 2.896 183 T HA 0.060 4.410 4.350 -0.000 0.000 0.263 183 T C 2.020 176.719 174.700 -0.002 0.000 1.050 183 T CA 0.361 62.461 62.100 -0.001 0.000 1.140 183 T CB -0.181 68.674 68.868 -0.021 0.000 0.877 183 T HN 0.203 nan 8.240 nan 0.000 0.457 184 R N 0.420 120.913 120.500 -0.011 0.000 2.094 184 R HA -0.066 4.274 4.340 -0.000 0.000 0.239 184 R C 2.487 178.778 176.300 -0.015 0.000 1.137 184 R CA 1.728 57.818 56.100 -0.016 0.000 0.943 184 R CB -0.825 29.459 30.300 -0.027 0.000 0.850 184 R HN 0.369 nan 8.270 nan 0.000 0.433 185 L N 1.276 122.485 121.223 -0.024 0.000 2.012 185 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 185 L C 2.020 178.917 176.870 0.044 0.000 1.073 185 L CA 1.697 56.517 54.840 -0.033 0.000 0.748 185 L CB -0.560 41.470 42.059 -0.049 0.000 0.891 185 L HN 0.153 nan 8.230 nan 0.000 0.431 186 L N -0.554 120.711 121.223 0.069 0.000 2.083 186 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 186 L C 2.330 179.283 176.870 0.138 0.000 1.083 186 L CA 1.211 56.133 54.840 0.137 0.000 0.752 186 L CB -0.895 41.273 42.059 0.183 0.000 0.899 186 L HN 0.289 nan 8.230 nan 0.000 0.433 187 D N -0.043 120.402 120.400 0.075 0.000 2.149 187 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 187 D C 2.002 178.355 176.300 0.087 0.000 1.001 187 D CA 1.989 56.024 54.000 0.058 0.000 0.849 187 D CB -0.105 40.708 40.800 0.021 0.000 0.939 187 D HN 0.369 nan 8.370 nan 0.000 0.449 188 V N -1.116 118.858 119.914 0.101 0.000 3.649 188 V HA 0.085 4.205 4.120 -0.000 0.000 0.275 188 V C 1.769 178.009 176.094 0.243 0.000 1.281 188 V CA 0.723 63.110 62.300 0.145 0.000 1.143 188 V CB -0.495 31.401 31.823 0.121 0.000 0.892 188 V HN 0.399 nan 8.190 nan 0.000 0.441 189 C N -1.127 118.310 119.300 0.229 0.000 3.757 189 C HA 0.532 4.992 4.460 -0.000 0.000 0.358 189 C C 1.092 176.152 174.990 0.116 0.000 1.484 189 C CA 0.478 59.613 59.018 0.195 0.000 1.862 189 C CB -0.650 27.257 27.740 0.277 0.000 2.654 189 C HN 0.656 nan 8.230 nan 0.000 0.699 190 T N -0.834 113.820 114.554 0.166 0.000 2.942 190 T HA 0.687 5.036 4.350 -0.000 0.000 0.289 190 T C -1.159 173.684 174.700 0.238 0.000 1.044 190 T CA -0.291 61.931 62.100 0.202 0.000 1.023 190 T CB 1.850 70.907 68.868 0.316 0.000 1.123 190 T HN 0.217 nan 8.240 nan 0.000 0.512 191 K N 1.118 121.666 120.400 0.247 0.000 2.221 191 K HA 0.401 4.721 4.320 -0.000 0.000 0.258 191 K C 1.108 177.917 176.600 0.348 0.000 0.944 191 K CA -0.958 55.462 56.287 0.223 0.000 0.823 191 K CB 2.420 35.005 32.500 0.143 0.000 1.113 191 K HN 0.832 nan 8.250 nan 0.000 0.431 192 R N 2.042 122.678 120.500 0.227 0.000 2.113 192 R HA -0.199 4.141 4.340 -0.000 0.000 0.244 192 R C 0.922 177.381 176.300 0.265 0.000 1.142 192 R CA 2.055 58.266 56.100 0.186 0.000 0.953 192 R CB 0.206 30.528 30.300 0.037 0.000 0.860 192 R HN 0.631 nan 8.270 nan 0.000 0.438 193 E N -0.227 120.089 120.200 0.193 0.000 2.435 193 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 193 E C 0.067 176.767 176.600 0.167 0.000 1.029 193 E CA 0.064 56.566 56.400 0.170 0.000 0.865 193 E CB 0.165 29.935 29.700 0.118 0.000 0.833 193 E HN 0.380 nan 8.360 nan 0.000 0.510 194 I N 2.898 123.568 120.570 0.167 0.000 2.471 194 I HA 0.065 4.234 4.170 -0.000 0.000 0.286 194 I C -2.235 173.947 176.117 0.109 0.000 1.079 194 I CA -2.250 59.117 61.300 0.111 0.000 1.398 194 I CB 0.506 38.553 38.000 0.078 0.000 1.403 194 I HN -0.297 nan 8.210 nan 0.000 0.530 195 P HA -0.079 nan 4.420 nan 0.000 0.259 195 P C -0.799 176.537 177.300 0.060 0.000 1.163 195 P CA 0.532 63.705 63.100 0.122 0.000 0.760 195 P CB 0.192 31.945 31.700 0.088 0.000 0.762 196 T N 5.224 119.734 114.554 -0.073 0.000 2.791 196 T HA 0.479 4.829 4.350 -0.000 0.000 0.288 196 T C 0.339 174.792 174.700 -0.413 0.000 0.999 196 T CA -0.386 61.536 62.100 -0.297 0.000 0.952 196 T CB 0.261 68.798 68.868 -0.551 0.000 0.938 196 T HN 0.150 nan 8.240 nan 0.000 0.444 197 I N 3.518 123.849 120.570 -0.399 0.000 2.312 197 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 197 I C -0.084 175.768 176.117 -0.441 0.000 1.031 197 I CA -0.847 60.175 61.300 -0.464 0.000 1.293 197 I CB 0.984 38.743 38.000 -0.402 0.000 1.403 197 I HN 0.226 nan 8.210 nan 0.000 0.484 198 V N 7.713 127.350 119.914 -0.462 0.000 2.427 198 V HA 0.449 4.569 4.120 -0.000 0.000 0.286 198 V C 0.118 175.862 176.094 -0.583 0.000 1.034 198 V CA -0.449 61.468 62.300 -0.639 0.000 0.893 198 V CB 1.641 32.805 31.823 -1.097 0.000 0.982 198 V HN 0.491 nan 8.190 nan 0.000 0.452 199 I N 4.155 124.466 120.570 -0.431 0.000 2.436 199 I HA 0.475 4.645 4.170 -0.000 0.000 0.289 199 I C -0.186 175.885 176.117 -0.076 0.000 1.010 199 I CA -0.237 60.946 61.300 -0.195 0.000 1.098 199 I CB 2.185 40.118 38.000 -0.112 0.000 1.266 199 I HN 0.681 nan 8.210 nan 0.000 0.434 200 S N 4.197 119.984 115.700 0.144 0.000 2.653 200 S HA 0.496 4.966 4.470 -0.000 0.000 0.272 200 S C -0.668 174.113 174.600 0.301 0.000 1.221 200 S CA -0.809 57.558 58.200 0.278 0.000 1.149 200 S CB 1.365 64.873 63.200 0.513 0.000 1.029 200 S HN 0.692 nan 8.310 nan 0.000 0.481 204 L N 1.796 123.148 121.223 0.216 0.000 2.261 204 L HA -0.186 4.154 4.340 -0.000 0.000 0.216 204 L C 2.637 179.554 176.870 0.079 0.000 1.114 204 L CA 1.384 56.323 54.840 0.164 0.000 0.777 204 L CB -0.902 41.268 42.059 0.184 0.000 0.910 204 L HN 0.782 nan 8.230 nan 0.000 0.440 205 C N -2.197 117.090 119.300 -0.022 0.000 2.419 205 C HA -0.155 4.305 4.460 -0.000 0.000 0.283 205 C C 2.282 177.130 174.990 -0.236 0.000 1.373 205 C CA -0.053 58.865 59.018 -0.165 0.000 1.781 205 C CB -1.649 25.908 27.740 -0.306 0.000 1.886 205 C HN 0.481 nan 8.230 nan 0.000 0.520 206 Y N 0.354 120.723 120.300 0.114 0.000 2.511 206 Y HA 0.367 4.917 4.550 -0.000 0.000 0.279 206 Y C 1.588 177.542 175.900 0.091 0.000 1.157 206 Y CA -0.202 57.956 58.100 0.097 0.000 1.300 206 Y CB -0.272 38.267 38.460 0.132 0.000 1.052 206 Y HN 0.268 nan 8.280 nan 0.000 0.529 207 M N -0.190 119.515 119.600 0.174 0.000 2.264 207 M HA 0.237 4.717 4.480 -0.000 0.000 0.352 207 M C -0.539 175.812 176.300 0.085 0.000 1.173 207 M CA -0.660 54.745 55.300 0.176 0.000 1.075 207 M CB 0.847 33.541 32.600 0.156 0.000 1.621 207 M HN 0.105 nan 8.290 nan 0.000 0.457 208 H N 0.887 120.004 119.070 0.078 0.000 2.836 208 H HA 0.012 4.567 4.556 -0.000 0.000 0.368 208 H C 0.948 176.300 175.328 0.039 0.000 1.164 208 H CA 0.544 56.624 56.048 0.053 0.000 1.425 208 H CB 0.376 30.163 29.762 0.041 0.000 1.414 208 H HN 0.678 nan 8.280 nan 0.000 0.614 209 N N 1.429 120.198 118.700 0.115 0.000 2.025 209 N HA -0.274 4.466 4.740 -0.000 0.000 0.194 209 N C 1.573 177.105 175.510 0.036 0.000 1.044 209 N CA 1.559 54.658 53.050 0.081 0.000 0.851 209 N CB 0.038 38.554 38.487 0.047 0.000 1.036 209 N HN 0.564 nan 8.380 nan 0.000 0.422 210 N N 0.727 119.446 118.700 0.031 0.000 2.188 210 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 210 N C 1.497 176.999 175.510 -0.014 0.000 1.018 210 N CA 1.148 54.194 53.050 -0.007 0.000 0.858 210 N CB -0.010 38.473 38.487 -0.007 0.000 0.989 210 N HN 0.296 nan 8.380 nan 0.000 0.426 211 E N -0.483 119.733 120.200 0.026 0.000 2.068 211 E HA -0.255 4.094 4.350 -0.000 0.000 0.207 211 E C 1.928 178.532 176.600 0.006 0.000 1.032 211 E CA 2.060 58.480 56.400 0.033 0.000 0.839 211 E CB -0.150 29.605 29.700 0.092 0.000 0.758 211 E HN 0.578 nan 8.360 nan 0.000 0.457 212 S N 0.091 115.786 115.700 -0.008 0.000 2.406 212 S HA -0.178 4.292 4.470 -0.000 0.000 0.228 212 S C 1.993 176.473 174.600 -0.200 0.000 1.020 212 S CA 1.076 59.234 58.200 -0.070 0.000 0.965 212 S CB -0.067 63.079 63.200 -0.090 0.000 0.798 212 S HN 0.077 nan 8.310 nan 0.000 0.488 213 Q N 1.042 120.718 119.800 -0.206 0.000 2.172 213 Q HA 0.187 4.527 4.340 -0.000 0.000 0.200 213 Q C 1.947 177.811 176.000 -0.227 0.000 0.964 213 Q CA 0.976 56.601 55.803 -0.296 0.000 0.855 213 Q CB -0.626 27.977 28.738 -0.225 0.000 0.918 213 Q HN 0.555 nan 8.270 nan 0.000 0.444 214 L N -0.511 120.634 121.223 -0.130 0.000 2.056 214 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 214 L C 1.950 178.783 176.870 -0.061 0.000 1.078 214 L CA 1.216 56.003 54.840 -0.089 0.000 0.749 214 L CB -0.561 41.467 42.059 -0.050 0.000 0.901 214 L HN 0.369 nan 8.230 nan 0.000 0.433 215 L N -0.401 120.806 121.223 -0.026 0.000 2.017 215 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 215 L C 2.323 179.269 176.870 0.127 0.000 1.073 215 L CA 1.881 56.764 54.840 0.071 0.000 0.745 215 L CB -0.528 41.604 42.059 0.122 0.000 0.894 215 L HN 0.264 nan 8.230 nan 0.000 0.432 216 I N -0.157 120.361 120.570 -0.088 0.000 2.118 216 I HA -0.370 3.800 4.170 -0.000 0.000 0.241 216 I C 2.170 178.147 176.117 -0.234 0.000 1.070 216 I CA 1.644 62.698 61.300 -0.410 0.000 1.327 216 I CB -0.595 36.767 38.000 -1.064 0.000 1.034 216 I HN 0.388 nan 8.210 nan 0.000 0.405 217 N N 0.242 118.791 118.700 -0.252 0.000 2.142 217 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 217 N C 1.866 177.302 175.510 -0.123 0.000 1.023 217 N CA 1.984 54.911 53.050 -0.206 0.000 0.852 217 N CB -0.697 37.667 38.487 -0.205 0.000 0.998 217 N HN 0.388 nan 8.380 nan 0.000 0.424 218 T N 2.336 116.849 114.554 -0.067 0.000 2.684 218 T HA -0.021 4.329 4.350 -0.000 0.000 0.267 218 T C 2.147 176.838 174.700 -0.015 0.000 1.036 218 T CA 0.778 62.852 62.100 -0.044 0.000 1.148 218 T CB -0.174 68.681 68.868 -0.021 0.000 0.863 218 T HN 0.163 nan 8.240 nan 0.000 0.436 219 I N 0.639 121.270 120.570 0.102 0.000 2.202 219 I HA -0.137 4.033 4.170 -0.000 0.000 0.242 219 I C 2.685 178.928 176.117 0.210 0.000 1.091 219 I CA 1.340 62.772 61.300 0.221 0.000 1.368 219 I CB -0.446 37.748 38.000 0.324 0.000 1.058 219 I HN 0.245 nan 8.210 nan 0.000 0.410 220 M N 0.332 119.984 119.600 0.087 0.000 2.144 220 M HA -0.206 4.274 4.480 -0.000 0.000 0.260 220 M C 2.354 178.406 176.300 -0.412 0.000 1.067 220 M CA 1.782 56.843 55.300 -0.397 0.000 1.095 220 M CB -0.423 31.798 32.600 -0.632 0.000 1.365 220 M HN 0.190 nan 8.290 nan 0.000 0.406 221 S N -0.064 115.490 115.700 -0.244 0.000 2.474 221 S HA -0.073 4.397 4.470 -0.000 0.000 0.235 221 S C 1.581 176.076 174.600 -0.174 0.000 0.997 221 S CA 0.907 58.992 58.200 -0.191 0.000 0.949 221 S CB -0.179 62.931 63.200 -0.151 0.000 0.766 221 S HN 0.445 nan 8.310 nan 0.000 0.517 222 K N 0.017 120.259 120.400 -0.264 0.000 2.393 222 K HA 0.211 4.531 4.320 -0.000 0.000 0.193 222 K C -0.800 175.258 176.600 -0.904 0.000 1.026 222 K CA 0.268 56.196 56.287 -0.599 0.000 1.064 222 K CB 0.316 32.336 32.500 -0.800 0.000 0.833 222 K HN 0.296 nan 8.250 nan 0.000 0.521 223 F N -0.603 119.474 119.950 0.213 0.000 2.536 223 F HA 0.206 4.733 4.527 -0.000 0.000 0.322 223 F C 1.244 177.282 175.800 0.396 0.000 1.144 223 F CA -0.803 57.382 58.000 0.309 0.000 0.924 223 F CB 1.986 41.213 39.000 0.378 0.000 1.181 223 F HN -0.227 nan 8.300 nan 0.000 0.438 224 S N 0.938 116.830 115.700 0.320 0.000 2.369 224 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 224 S C 0.355 174.847 174.600 -0.180 0.000 1.043 224 S CA 1.350 59.612 58.200 0.104 0.000 1.074 224 S CB -0.332 62.957 63.200 0.147 0.000 0.962 224 S HN 0.528 nan 8.310 nan 0.000 0.433 225 H N -1.302 117.872 119.070 0.174 0.000 2.821 225 H HA 0.625 5.181 4.556 -0.000 0.000 0.373 225 H C 0.388 175.427 175.328 -0.482 0.000 1.165 225 H CA -0.040 55.889 56.048 -0.199 0.000 1.154 225 H CB 1.790 31.511 29.762 -0.069 0.000 1.765 225 H HN 0.470 nan 8.280 nan 0.000 0.549 226 G N 0.284 108.473 108.800 -1.017 0.000 2.356 226 G HA2 0.330 4.289 3.960 -0.000 0.000 0.281 226 G HA3 0.330 4.289 3.960 -0.000 0.000 0.281 226 G C -2.196 171.919 174.900 -1.308 0.000 1.246 226 G CA -0.636 43.906 45.100 -0.931 0.000 0.889 226 G HN 0.491 nan 8.290 nan 0.000 0.486 227 L N -0.344 120.171 121.223 -1.181 0.000 2.516 227 L HA 0.742 5.082 4.340 -0.000 0.000 0.267 227 L C -1.856 174.870 176.870 -0.240 0.000 0.957 227 L CA -0.633 53.755 54.840 -0.753 0.000 0.860 227 L CB 1.872 43.172 42.059 -1.264 0.000 1.265 227 L HN 0.753 nan 8.230 nan 0.000 0.403 228 W N 7.892 129.184 121.300 -0.013 0.000 2.314 228 W HA 0.553 5.213 4.660 -0.000 0.000 0.310 228 W C -1.273 175.163 176.519 -0.139 0.000 1.075 228 W CA -1.091 56.283 57.345 0.049 0.000 1.253 228 W CB 1.230 30.838 29.460 0.247 0.000 1.238 228 W HN 0.430 nan 8.180 nan 0.000 0.440 229 I N 5.336 126.000 120.570 0.156 0.000 2.354 229 I HA 0.223 4.393 4.170 -0.000 0.000 0.292 229 I C 0.259 176.533 176.117 0.262 0.000 0.989 229 I CA -0.399 60.971 61.300 0.117 0.000 1.188 229 I CB 1.621 39.626 38.000 0.007 0.000 1.342 229 I HN 0.168 nan 8.210 nan 0.000 0.457 230 S N 5.653 121.473 115.700 0.201 0.000 2.547 230 S HA 0.604 5.074 4.470 -0.000 0.000 0.281 230 S C -1.587 173.127 174.600 0.191 0.000 1.118 230 S CA -0.445 57.924 58.200 0.281 0.000 0.947 230 S CB 1.120 64.468 63.200 0.246 0.000 1.053 230 S HN 0.461 nan 8.310 nan 0.000 0.482 231 Y N 3.249 123.607 120.300 0.098 0.000 2.457 231 Y HA 0.697 5.247 4.550 -0.000 0.000 0.343 231 Y C -1.097 174.834 175.900 0.051 0.000 0.994 231 Y CA -0.493 57.618 58.100 0.019 0.000 1.031 231 Y CB 1.552 40.051 38.460 0.065 0.000 1.246 231 Y HN 0.653 nan 8.280 nan 0.000 0.449 232 D N 5.984 126.022 120.400 -0.604 0.000 2.648 232 D HA 0.223 4.863 4.640 -0.000 0.000 0.244 232 D C -3.056 172.920 176.300 -0.540 0.000 1.244 232 D CA -1.104 52.684 54.000 -0.352 0.000 0.772 232 D CB 2.962 43.691 40.800 -0.117 0.000 1.379 232 D HN 0.192 nan 8.370 nan 0.000 0.428 233 P HA 0.257 nan 4.420 nan 0.000 0.271 233 P C -0.370 176.715 177.300 -0.358 0.000 1.218 233 P CA -0.188 62.479 63.100 -0.721 0.000 0.780 233 P CB 0.604 32.050 31.700 -0.424 0.000 0.901 234 I N -1.979 118.397 120.570 -0.323 0.000 2.530 234 I HA 0.564 4.734 4.170 -0.000 0.000 0.297 234 I C 1.296 177.442 176.117 0.049 0.000 1.011 234 I CA -0.935 60.308 61.300 -0.095 0.000 1.107 234 I CB 1.914 39.848 38.000 -0.109 0.000 1.285 234 I HN 0.329 nan 8.210 nan 0.000 0.436 235 G N 3.703 112.579 108.800 0.125 0.000 2.422 235 G HA2 0.319 4.279 3.960 -0.000 0.000 0.218 235 G HA3 0.319 4.279 3.960 -0.000 0.000 0.218 235 G C 0.821 175.885 174.900 0.274 0.000 1.146 235 G CA 0.587 45.809 45.100 0.204 0.000 0.769 235 G HN 1.577 nan 8.290 nan 0.000 0.547 236 G N -1.413 107.499 108.800 0.185 0.000 3.055 236 G HA2 0.274 4.234 3.960 -0.000 0.000 0.685 236 G HA3 0.274 4.234 3.960 -0.000 0.000 0.685 236 G C 0.412 175.356 174.900 0.074 0.000 1.212 236 G CA 0.429 45.629 45.100 0.167 0.000 0.822 236 G HN 1.142 nan 8.290 nan 0.000 0.610 237 S N 0.454 116.165 115.700 0.018 0.000 2.520 237 S HA 0.229 4.699 4.470 -0.000 0.000 0.219 237 S C 0.692 175.298 174.600 0.010 0.000 1.028 237 S CA 0.273 58.479 58.200 0.010 0.000 0.921 237 S CB 0.279 63.475 63.200 -0.005 0.000 0.844 237 S HN 0.747 nan 8.310 nan 0.000 0.495 238 Q N 3.315 123.121 119.800 0.010 0.000 2.314 238 Q HA 0.346 4.686 4.340 -0.000 0.000 0.258 238 Q C -2.522 173.491 176.000 0.022 0.000 0.954 238 Q CA -1.876 53.933 55.803 0.010 0.000 0.890 238 Q CB 0.397 29.136 28.738 0.001 0.000 1.210 238 Q HN 0.335 nan 8.270 nan 0.000 0.410 239 P HA -0.023 nan 4.420 nan 0.000 0.268 239 P C -0.660 176.650 177.300 0.016 0.000 1.205 239 P CA 0.187 63.295 63.100 0.013 0.000 0.771 239 P CB 0.368 32.072 31.700 0.007 0.000 0.858 240 N N -1.406 117.304 118.700 0.016 0.000 2.878 240 N HA -0.178 4.562 4.740 -0.000 0.000 0.247 240 N C -0.222 175.305 175.510 0.028 0.000 1.021 240 N CA 0.819 53.879 53.050 0.016 0.000 0.873 240 N CB -2.034 36.459 38.487 0.010 0.000 1.128 240 N HN 0.509 nan 8.380 nan 0.000 0.571 241 D N 0.697 121.124 120.400 0.045 0.000 2.383 241 D HA 0.123 4.763 4.640 -0.000 0.000 0.245 241 D C 0.932 177.274 176.300 0.071 0.000 1.263 241 D CA 0.092 54.140 54.000 0.081 0.000 0.936 241 D CB 0.430 41.305 40.800 0.125 0.000 1.053 241 D HN 0.258 nan 8.370 nan 0.000 0.507 242 R N 2.704 123.232 120.500 0.046 0.000 2.275 242 R HA -0.062 4.278 4.340 -0.000 0.000 0.199 242 R C 1.703 177.997 176.300 -0.010 0.000 0.989 242 R CA -0.078 56.028 56.100 0.010 0.000 1.016 242 R CB -0.032 30.259 30.300 -0.015 0.000 0.918 242 R HN 0.467 nan 8.270 nan 0.000 0.473 243 F N 0.883 120.734 119.950 -0.166 0.000 2.045 243 F HA -0.276 4.251 4.527 -0.000 0.000 0.297 243 F C 2.137 177.822 175.800 -0.192 0.000 1.114 243 F CA 2.170 59.995 58.000 -0.290 0.000 1.207 243 F CB -0.531 38.006 39.000 -0.772 0.000 0.964 243 F HN 0.010 nan 8.300 nan 0.000 0.486 244 G N -0.981 107.874 108.800 0.092 0.000 2.394 244 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.215 244 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.215 244 G C 1.723 176.585 174.900 -0.064 0.000 1.165 244 G CA 0.635 45.764 45.100 0.049 0.000 0.784 244 G HN 0.656 nan 8.290 nan 0.000 0.535 245 A N 0.666 123.458 122.820 -0.046 0.000 1.930 245 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 245 A C 2.356 179.883 177.584 -0.095 0.000 1.175 245 A CA 0.987 52.990 52.037 -0.057 0.000 0.627 245 A CB -0.311 18.670 19.000 -0.032 0.000 0.815 245 A HN 0.358 nan 8.150 nan 0.000 0.443 246 I N -1.053 119.433 120.570 -0.140 0.000 2.315 246 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 246 I C 2.653 178.641 176.117 -0.216 0.000 1.117 246 I CA 1.744 62.943 61.300 -0.169 0.000 1.404 246 I CB -0.190 37.697 38.000 -0.189 0.000 1.071 246 I HN 0.546 nan 8.210 nan 0.000 0.419 247 M N 0.602 120.008 119.600 -0.324 0.000 2.062 247 M HA -0.270 4.210 4.480 -0.000 0.000 0.259 247 M C 2.313 178.527 176.300 -0.143 0.000 1.076 247 M CA 1.917 57.036 55.300 -0.301 0.000 1.122 247 M CB -0.290 32.037 32.600 -0.456 0.000 1.312 247 M HN 0.063 nan 8.290 nan 0.000 0.412 248 Q N -0.493 119.242 119.800 -0.108 0.000 2.242 248 Q HA -0.237 4.103 4.340 -0.000 0.000 0.211 248 Q C 2.201 178.178 176.000 -0.039 0.000 0.992 248 Q CA 2.074 57.847 55.803 -0.050 0.000 0.889 248 Q CB -0.351 28.363 28.738 -0.039 0.000 0.913 248 Q HN 0.694 nan 8.270 nan 0.000 0.422 249 S N 0.303 115.969 115.700 -0.056 0.000 2.348 249 S HA -0.111 4.359 4.470 -0.000 0.000 0.219 249 S C 1.503 176.081 174.600 -0.036 0.000 1.033 249 S CA 1.179 59.353 58.200 -0.042 0.000 0.974 249 S CB -0.191 62.980 63.200 -0.049 0.000 0.868 249 S HN 0.413 nan 8.310 nan 0.000 0.459 250 N N 0.916 119.584 118.700 -0.054 0.000 2.104 250 N HA -0.072 4.668 4.740 -0.000 0.000 0.190 250 N C 1.795 177.297 175.510 -0.012 0.000 1.024 250 N CA 1.624 54.651 53.050 -0.039 0.000 0.853 250 N CB -0.338 38.113 38.487 -0.060 0.000 1.008 250 N HN 0.403 nan 8.380 nan 0.000 0.424 251 L N 0.779 121.999 121.223 -0.005 0.000 2.156 251 L HA -0.103 4.236 4.340 -0.000 0.000 0.208 251 L C 2.441 179.327 176.870 0.027 0.000 1.095 251 L CA 0.823 55.680 54.840 0.028 0.000 0.770 251 L CB -0.367 41.727 42.059 0.058 0.000 0.914 251 L HN 0.128 nan 8.230 nan 0.000 0.439 252 K N 1.141 121.550 120.400 0.014 0.000 1.985 252 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 252 K C 1.856 178.461 176.600 0.010 0.000 1.047 252 K CA 1.701 57.996 56.287 0.013 0.000 0.932 252 K CB -0.061 32.442 32.500 0.005 0.000 0.716 252 K HN 0.240 nan 8.250 nan 0.000 0.439 253 E N 0.080 120.282 120.200 0.003 0.000 2.001 253 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 253 E C 2.139 178.744 176.600 0.008 0.000 1.002 253 E CA 1.814 58.215 56.400 0.003 0.000 0.819 253 E CB -0.288 29.411 29.700 -0.003 0.000 0.769 253 E HN 0.516 nan 8.360 nan 0.000 0.454 254 S N 0.803 116.509 115.700 0.010 0.000 2.344 254 S HA -0.221 4.249 4.470 -0.000 0.000 0.217 254 S C 2.087 176.699 174.600 0.021 0.000 1.033 254 S CA 1.469 59.679 58.200 0.017 0.000 1.017 254 S CB -0.233 62.980 63.200 0.021 0.000 0.941 254 S HN 0.106 nan 8.310 nan 0.000 0.430 255 R N 0.822 121.336 120.500 0.023 0.000 2.280 255 R HA 0.144 4.483 4.340 -0.000 0.000 0.195 255 R C 0.320 176.629 176.300 0.015 0.000 0.935 255 R CA 0.677 56.790 56.100 0.023 0.000 1.033 255 R CB -0.150 30.168 30.300 0.031 0.000 0.964 255 R HN 0.533 nan 8.270 nan 0.000 0.489 256 N N -0.098 118.613 118.700 0.017 0.000 2.754 256 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 256 N C -1.423 174.101 175.510 0.023 0.000 1.093 256 N CA 0.775 53.835 53.050 0.016 0.000 0.699 256 N CB -1.166 37.327 38.487 0.009 0.000 1.016 256 N HN 0.263 nan 8.380 nan 0.000 0.552 257 L N -0.001 121.244 121.223 0.036 0.000 2.322 257 L HA 0.698 5.038 4.340 -0.000 0.000 0.269 257 L C 0.004 176.928 176.870 0.089 0.000 1.012 257 L CA -0.445 54.431 54.840 0.061 0.000 0.815 257 L CB 1.613 43.716 42.059 0.074 0.000 1.295 257 L HN 0.153 nan 8.230 nan 0.000 0.438 258 E N 3.198 123.479 120.200 0.134 0.000 2.288 258 E HA 0.463 4.813 4.350 -0.000 0.000 0.268 258 E C -1.566 175.117 176.600 0.139 0.000 0.885 258 E CA -0.641 55.825 56.400 0.110 0.000 0.767 258 E CB 1.926 31.665 29.700 0.066 0.000 1.220 258 E HN 0.650 nan 8.360 nan 0.000 0.427 259 M N 4.791 124.417 119.600 0.042 0.000 2.066 259 M HA 0.236 4.716 4.480 -0.000 0.000 0.264 259 M C -2.124 174.147 176.300 -0.048 0.000 0.886 259 M CA -1.607 53.686 55.300 -0.012 0.000 0.810 259 M CB 1.554 34.138 32.600 -0.027 0.000 1.451 259 M HN 0.149 nan 8.290 nan 0.000 0.373 260 P HA -0.021 nan 4.420 nan 0.000 0.236 260 P C 1.024 178.274 177.300 -0.083 0.000 1.177 260 P CA 1.143 64.156 63.100 -0.145 0.000 0.773 260 P CB -0.109 31.372 31.700 -0.365 0.000 0.878 261 T N -4.215 110.325 114.554 -0.024 0.000 3.174 261 T HA 0.178 4.527 4.350 -0.000 0.000 0.269 261 T C 1.330 176.083 174.700 0.089 0.000 1.017 261 T CA -0.289 61.834 62.100 0.038 0.000 0.899 261 T CB -0.719 68.291 68.868 0.237 0.000 1.077 261 T HN -0.198 nan 8.240 nan 0.000 0.552 262 L N 1.099 122.349 121.223 0.045 0.000 2.017 262 L HA 0.145 4.485 4.340 -0.000 0.000 0.208 262 L C 2.234 179.137 176.870 0.056 0.000 1.073 262 L CA 1.829 56.706 54.840 0.062 0.000 0.745 262 L CB -0.481 41.595 42.059 0.029 0.000 0.894 262 L HN 0.275 nan 8.230 nan 0.000 0.432 263 M N -1.970 117.635 119.600 0.008 0.000 2.288 263 M HA -0.043 4.437 4.480 -0.000 0.000 0.266 263 M C 2.120 178.382 176.300 -0.064 0.000 1.072 263 M CA 1.255 56.549 55.300 -0.009 0.000 1.132 263 M CB -1.523 31.066 32.600 -0.018 0.000 1.386 263 M HN 0.209 nan 8.290 nan 0.000 0.432 264 T N 0.138 114.604 114.554 -0.146 0.000 2.652 264 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 264 T C 0.405 174.853 174.700 -0.421 0.000 1.039 264 T CA 1.333 63.220 62.100 -0.355 0.000 1.153 264 T CB -0.435 68.097 68.868 -0.560 0.000 0.863 264 T HN 0.329 nan 8.240 nan 0.000 0.428 265 Y N 3.030 123.343 120.300 0.021 0.000 2.821 265 Y HA 0.298 4.848 4.550 -0.000 0.000 0.331 265 Y C 1.104 177.057 175.900 0.087 0.000 1.251 265 Y CA -1.122 57.018 58.100 0.067 0.000 1.494 265 Y CB -0.277 38.243 38.460 0.101 0.000 1.493 265 Y HN 0.248 nan 8.280 nan 0.000 0.496 266 N N -0.305 118.473 118.700 0.132 0.000 2.203 266 N HA 0.025 4.765 4.740 -0.000 0.000 0.207 266 N C -0.381 175.158 175.510 0.050 0.000 1.130 266 N CA -0.029 53.071 53.050 0.083 0.000 0.861 266 N CB 0.338 38.857 38.487 0.053 0.000 1.005 266 N HN 0.323 nan 8.380 nan 0.000 0.507 267 S N -0.641 115.106 115.700 0.078 0.000 2.570 267 S HA 0.365 4.835 4.470 -0.000 0.000 0.286 267 S C 0.885 175.534 174.600 0.081 0.000 1.099 267 S CA -0.786 57.439 58.200 0.041 0.000 0.913 267 S CB 2.445 65.666 63.200 0.036 0.000 1.085 267 S HN 0.190 nan 8.310 nan 0.000 0.480 268 K N 0.999 121.415 120.400 0.027 0.000 2.113 268 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 268 K C 1.140 177.811 176.600 0.117 0.000 1.047 268 K CA 2.051 58.364 56.287 0.044 0.000 0.928 268 K CB -0.418 32.078 32.500 -0.006 0.000 0.716 268 K HN 0.566 nan 8.250 nan 0.000 0.446 269 E N 1.212 121.468 120.200 0.093 0.000 2.047 269 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 269 E C 1.893 178.574 176.600 0.136 0.000 0.987 269 E CA 1.409 57.867 56.400 0.097 0.000 0.799 269 E CB 0.002 29.742 29.700 0.065 0.000 0.752 269 E HN 0.333 nan 8.360 nan 0.000 0.449 270 K N -0.373 120.123 120.400 0.160 0.000 2.032 270 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 270 K C 2.161 178.951 176.600 0.317 0.000 1.048 270 K CA 1.428 57.856 56.287 0.235 0.000 0.927 270 K CB -0.384 32.251 32.500 0.225 0.000 0.712 270 K HN 0.130 nan 8.250 nan 0.000 0.441 271 Y N 1.406 121.804 120.300 0.163 0.000 2.014 271 Y HA -0.340 4.210 4.550 -0.000 0.000 0.270 271 Y C 2.299 178.266 175.900 0.112 0.000 1.145 271 Y CA 1.946 60.074 58.100 0.046 0.000 1.106 271 Y CB -0.585 37.897 38.460 0.036 0.000 0.968 271 Y HN 0.103 nan 8.280 nan 0.000 0.484 272 A N -0.731 122.290 122.820 0.336 0.000 2.139 272 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 272 A C 2.288 180.030 177.584 0.263 0.000 1.159 272 A CA 2.042 54.256 52.037 0.294 0.000 0.662 272 A CB -1.272 17.826 19.000 0.163 0.000 0.796 272 A HN 0.603 nan 8.150 nan 0.000 0.463 273 S N -0.770 115.004 115.700 0.123 0.000 2.562 273 S HA -0.021 4.449 4.470 -0.000 0.000 0.221 273 S C 1.668 176.218 174.600 -0.082 0.000 0.975 273 S CA 0.585 58.814 58.200 0.048 0.000 0.918 273 S CB -0.307 62.929 63.200 0.059 0.000 0.772 273 S HN 0.633 nan 8.310 nan 0.000 0.531 274 R N -0.038 120.303 120.500 -0.264 0.000 2.189 274 R HA 0.140 4.480 4.340 -0.000 0.000 0.218 274 R C 0.992 176.812 176.300 -0.800 0.000 1.074 274 R CA 1.022 56.695 56.100 -0.713 0.000 0.991 274 R CB -0.112 29.372 30.300 -1.361 0.000 0.883 274 R HN 0.568 nan 8.270 nan 0.000 0.457 275 W N 1.039 122.149 121.300 -0.317 0.000 3.325 275 W HA 0.136 4.796 4.660 -0.000 0.000 0.370 275 W C 1.256 177.687 176.519 -0.146 0.000 1.169 275 W CA 0.014 57.200 57.345 -0.264 0.000 1.874 275 W CB 0.085 29.399 29.460 -0.245 0.000 1.076 275 W HN 0.197 nan 8.180 nan 0.000 0.684 276 S N 0.685 116.389 115.700 0.007 0.000 2.420 276 S HA -0.230 4.240 4.470 -0.000 0.000 0.237 276 S C 2.020 176.619 174.600 -0.002 0.000 1.023 276 S CA 1.379 59.586 58.200 0.012 0.000 0.991 276 S CB -0.351 62.838 63.200 -0.019 0.000 0.792 276 S HN 0.144 nan 8.310 nan 0.000 0.488 277 A N 1.703 124.490 122.820 -0.055 0.000 2.024 277 A HA 0.440 4.760 4.320 -0.000 0.000 0.220 277 A C 1.344 178.930 177.584 0.003 0.000 1.164 277 A CA 1.067 53.066 52.037 -0.062 0.000 0.643 277 A CB -1.060 17.852 19.000 -0.147 0.000 0.806 277 A HN 0.987 nan 8.150 nan 0.000 0.451 278 A N -0.063 122.801 122.820 0.074 0.000 2.309 278 A HA 0.568 4.888 4.320 -0.000 0.000 0.298 278 A C -1.142 176.546 177.584 0.173 0.000 1.165 278 A CA -1.376 50.775 52.037 0.190 0.000 0.821 278 A CB 0.529 19.727 19.000 0.330 0.000 1.102 278 A HN 0.186 nan 8.150 nan 0.000 0.500 279 P HA -0.012 nan 4.420 nan 0.000 0.236 279 P C -0.150 177.227 177.300 0.129 0.000 1.177 279 P CA 0.763 63.947 63.100 0.140 0.000 0.773 279 P CB 0.193 31.981 31.700 0.145 0.000 0.878 280 N N 0.249 119.042 118.700 0.155 0.000 2.577 280 N HA 0.242 4.982 4.740 -0.000 0.000 0.275 280 N C -1.853 173.730 175.510 0.123 0.000 1.091 280 N CA -0.485 52.640 53.050 0.125 0.000 0.843 280 N CB 1.229 39.791 38.487 0.125 0.000 1.295 280 N HN -0.344 nan 8.380 nan 0.000 0.530 281 V N 4.536 124.506 119.914 0.093 0.000 2.531 281 V HA 0.589 4.709 4.120 -0.000 0.000 0.301 281 V C -0.259 175.860 176.094 0.041 0.000 1.034 281 V CA -0.687 61.654 62.300 0.069 0.000 0.865 281 V CB 1.861 33.740 31.823 0.094 0.000 0.995 281 V HN 0.449 nan 8.190 nan 0.000 0.424 282 I N 4.839 125.417 120.570 0.013 0.000 2.498 282 I HA 0.602 4.772 4.170 -0.000 0.000 0.290 282 I C -0.754 175.355 176.117 -0.013 0.000 1.032 282 I CA -0.696 60.609 61.300 0.009 0.000 1.073 282 I CB 2.061 40.067 38.000 0.011 0.000 1.251 282 I HN 0.384 nan 8.210 nan 0.000 0.426 283 V N 7.144 127.058 119.914 -0.000 0.000 2.841 283 V HA 0.593 4.713 4.120 -0.000 0.000 0.310 283 V C -1.094 174.998 176.094 -0.003 0.000 1.090 283 V CA -0.416 61.877 62.300 -0.011 0.000 0.930 283 V CB 2.564 34.390 31.823 0.005 0.000 1.014 283 V HN 0.800 nan 8.190 nan 0.000 0.425 284 N N 2.982 121.676 118.700 -0.011 0.000 2.235 284 N HA 0.404 5.144 4.740 -0.000 0.000 0.293 284 N C -1.560 173.951 175.510 0.001 0.000 1.083 284 N CA -0.471 52.583 53.050 0.007 0.000 0.801 284 N CB 2.412 40.911 38.487 0.020 0.000 1.559 284 N HN 0.938 nan 8.380 nan 0.000 0.472 285 D N 0.039 120.451 120.400 0.019 0.000 2.411 285 D HA 0.163 4.803 4.640 -0.000 0.000 0.251 285 D C 1.039 177.412 176.300 0.123 0.000 1.201 285 D CA -0.251 53.772 54.000 0.039 0.000 0.996 285 D CB 0.765 41.576 40.800 0.019 0.000 1.101 285 D HN 0.157 nan 8.370 nan 0.000 0.504 286 M N -0.747 118.965 119.600 0.187 0.000 2.476 286 M HA 0.069 4.549 4.480 -0.000 0.000 0.262 286 M C 1.632 178.117 176.300 0.309 0.000 1.111 286 M CA 0.433 55.879 55.300 0.243 0.000 1.127 286 M CB -1.268 31.500 32.600 0.280 0.000 1.376 286 M HN 0.655 nan 8.290 nan 0.000 0.465 287 W N 2.004 123.374 121.300 0.116 0.000 2.358 287 W HA -0.189 4.471 4.660 -0.000 0.000 0.303 287 W C 1.460 178.086 176.519 0.179 0.000 1.208 287 W CA 1.436 58.870 57.345 0.148 0.000 1.274 287 W CB -0.043 29.460 29.460 0.072 0.000 1.138 287 W HN 0.313 nan 8.180 nan 0.000 0.515 288 E N 0.526 120.790 120.200 0.107 0.000 2.085 288 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 288 E C 2.116 178.695 176.600 -0.034 0.000 0.994 288 E CA 1.900 58.286 56.400 -0.023 0.000 0.801 288 E CB -0.435 29.288 29.700 0.039 0.000 0.743 288 E HN 0.342 nan 8.360 nan 0.000 0.453 289 I N 0.430 121.034 120.570 0.056 0.000 2.142 289 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 289 I C 2.273 178.444 176.117 0.090 0.000 1.078 289 I CA 0.805 62.147 61.300 0.069 0.000 1.343 289 I CB -0.301 37.763 38.000 0.105 0.000 1.046 289 I HN 0.090 nan 8.210 nan 0.000 0.405 290 F N 2.476 122.419 119.950 -0.012 0.000 2.063 290 F HA -0.361 4.166 4.527 -0.000 0.000 0.298 290 F C 2.317 178.027 175.800 -0.150 0.000 1.105 290 F CA 2.071 60.057 58.000 -0.024 0.000 1.215 290 F CB -0.573 38.412 39.000 -0.025 0.000 0.972 290 F HN 0.136 nan 8.300 nan 0.000 0.483 291 N N -0.221 118.253 118.700 -0.377 0.000 2.300 291 N HA 0.029 4.769 4.740 -0.000 0.000 0.179 291 N C 1.691 177.026 175.510 -0.291 0.000 1.016 291 N CA 1.394 54.150 53.050 -0.489 0.000 0.876 291 N CB -0.431 37.721 38.487 -0.557 0.000 0.979 291 N HN 0.426 nan 8.380 nan 0.000 0.432 292 A N -0.160 122.550 122.820 -0.183 0.000 2.167 292 A HA 0.163 4.483 4.320 -0.000 0.000 0.208 292 A C 1.507 179.043 177.584 -0.080 0.000 1.198 292 A CA 0.182 52.149 52.037 -0.116 0.000 0.863 292 A CB 0.331 19.284 19.000 -0.080 0.000 0.904 292 A HN 0.167 nan 8.150 nan 0.000 0.484 293 Q N -0.711 119.051 119.800 -0.064 0.000 2.185 293 Q HA 0.290 4.630 4.340 -0.000 0.000 0.234 293 Q C -0.681 175.308 176.000 -0.018 0.000 0.819 293 Q CA -0.210 55.574 55.803 -0.031 0.000 0.961 293 Q CB 1.087 29.820 28.738 -0.009 0.000 1.140 293 Q HN 0.366 nan 8.270 nan 0.000 0.492 294 I N 3.500 124.050 120.570 -0.033 0.000 2.325 294 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 294 I C -2.246 173.838 176.117 -0.054 0.000 1.019 294 I CA -2.968 58.334 61.300 0.004 0.000 1.302 294 I CB 0.461 38.507 38.000 0.077 0.000 1.401 294 I HN -0.162 nan 8.210 nan 0.000 0.485 295 P HA 0.030 nan 4.420 nan 0.000 0.266 295 P C 0.831 178.094 177.300 -0.060 0.000 1.195 295 P CA -0.006 63.071 63.100 -0.038 0.000 0.768 295 P CB 0.857 32.548 31.700 -0.015 0.000 0.838 296 E N 3.179 123.333 120.200 -0.076 0.000 2.114 296 E HA -0.260 4.090 4.350 -0.000 0.000 0.199 296 E C 1.661 178.227 176.600 -0.057 0.000 1.008 296 E CA 2.456 58.808 56.400 -0.081 0.000 0.810 296 E CB -0.839 28.818 29.700 -0.072 0.000 0.739 296 E HN 0.445 nan 8.360 nan 0.000 0.456 297 S N -0.119 115.556 115.700 -0.042 0.000 2.387 297 S HA -0.208 4.262 4.470 -0.000 0.000 0.230 297 S C 1.863 176.439 174.600 -0.040 0.000 1.035 297 S CA 1.305 59.483 58.200 -0.037 0.000 1.014 297 S CB -0.396 62.786 63.200 -0.030 0.000 0.836 297 S HN 0.240 nan 8.310 nan 0.000 0.466 298 E N 1.464 121.648 120.200 -0.027 0.000 2.072 298 E HA 0.019 4.368 4.350 -0.000 0.000 0.190 298 E C 2.448 179.009 176.600 -0.064 0.000 0.982 298 E CA 0.595 56.982 56.400 -0.023 0.000 0.803 298 E CB -0.328 29.420 29.700 0.080 0.000 0.755 298 E HN 0.581 nan 8.360 nan 0.000 0.453 299 R N 0.847 121.324 120.500 -0.039 0.000 2.096 299 R HA -0.179 4.161 4.340 -0.000 0.000 0.240 299 R C 2.355 178.661 176.300 0.010 0.000 1.139 299 R CA 1.630 57.733 56.100 0.005 0.000 0.952 299 R CB -0.240 30.004 30.300 -0.093 0.000 0.854 299 R HN -0.066 nan 8.270 nan 0.000 0.436 300 K N 1.184 121.566 120.400 -0.029 0.000 2.009 300 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 300 K C 2.015 178.569 176.600 -0.076 0.000 1.049 300 K CA 1.696 57.961 56.287 -0.037 0.000 0.929 300 K CB -0.328 32.149 32.500 -0.040 0.000 0.714 300 K HN 0.005 nan 8.250 nan 0.000 0.440 301 R N 0.232 120.671 120.500 -0.103 0.000 2.091 301 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 301 R C 2.251 178.403 176.300 -0.247 0.000 1.136 301 R CA 1.686 57.695 56.100 -0.152 0.000 0.959 301 R CB -0.392 29.827 30.300 -0.136 0.000 0.856 301 R HN 0.261 nan 8.270 nan 0.000 0.437 302 L N 0.305 121.348 121.223 -0.299 0.000 2.042 302 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 302 L C 2.702 179.393 176.870 -0.299 0.000 1.076 302 L CA 1.555 56.106 54.840 -0.481 0.000 0.749 302 L CB -0.554 41.159 42.059 -0.577 0.000 0.893 302 L HN 0.301 nan 8.230 nan 0.000 0.432 303 R N -0.012 120.437 120.500 -0.085 0.000 2.159 303 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 303 R C 2.557 178.761 176.300 -0.160 0.000 1.131 303 R CA 1.606 57.685 56.100 -0.035 0.000 0.982 303 R CB -0.288 30.024 30.300 0.020 0.000 0.868 303 R HN 0.512 nan 8.270 nan 0.000 0.453 304 S N 0.416 116.001 115.700 -0.191 0.000 2.402 304 S HA -0.060 4.410 4.470 -0.000 0.000 0.229 304 S C 1.961 176.411 174.600 -0.250 0.000 1.021 304 S CA 0.714 58.789 58.200 -0.207 0.000 0.974 304 S CB -0.219 62.880 63.200 -0.168 0.000 0.800 304 S HN 0.220 nan 8.310 nan 0.000 0.484 305 L N 0.098 121.141 121.223 -0.300 0.000 2.102 305 L HA 0.213 4.553 4.340 -0.000 0.000 0.202 305 L C 1.258 177.996 176.870 -0.219 0.000 1.076 305 L CA 0.687 55.350 54.840 -0.296 0.000 0.761 305 L CB -0.346 41.414 42.059 -0.498 0.000 0.921 305 L HN 0.344 nan 8.230 nan 0.000 0.444 306 Q N -1.393 118.290 119.800 -0.195 0.000 2.501 306 Q HA 0.396 4.736 4.340 -0.000 0.000 0.288 306 Q C -1.513 174.423 176.000 -0.106 0.000 1.051 306 Q CA -0.780 54.980 55.803 -0.072 0.000 0.788 306 Q CB 2.228 31.054 28.738 0.146 0.000 1.469 306 Q HN -0.093 nan 8.270 nan 0.000 0.416 307 F N 1.579 121.596 119.950 0.112 0.000 2.471 307 F HA 0.196 4.723 4.527 -0.000 0.000 0.365 307 F C 0.095 175.980 175.800 0.142 0.000 1.095 307 F CA -0.425 57.641 58.000 0.110 0.000 1.174 307 F CB 0.461 39.508 39.000 0.079 0.000 1.105 307 F HN 0.249 nan 8.300 nan 0.000 0.535 308 L N 5.179 126.578 121.223 0.294 0.000 2.314 308 L HA 0.336 4.676 4.340 -0.000 0.000 0.275 308 L C 0.469 177.425 176.870 0.143 0.000 1.068 308 L CA 0.060 55.001 54.840 0.169 0.000 0.894 308 L CB 0.043 42.094 42.059 -0.014 0.000 1.275 308 L HN 0.486 nan 8.230 nan 0.000 0.432 309 D N 2.039 122.526 120.400 0.144 0.000 2.317 309 D HA -0.002 4.638 4.640 -0.000 0.000 0.211 309 D C -0.073 176.257 176.300 0.050 0.000 0.966 309 D CA 0.927 54.987 54.000 0.099 0.000 0.876 309 D CB 0.511 41.352 40.800 0.068 0.000 0.927 309 D HN 0.527 nan 8.370 nan 0.000 0.519 310 E N 0.974 121.190 120.200 0.027 0.000 3.037 310 E HA 0.076 4.426 4.350 -0.000 0.000 0.220 310 E C 0.939 177.512 176.600 -0.045 0.000 1.142 310 E CA -0.346 56.048 56.400 -0.009 0.000 0.888 310 E CB 1.334 31.025 29.700 -0.016 0.000 1.329 310 E HN 0.033 nan 8.360 nan 0.000 0.409 311 L N 1.732 122.939 121.223 -0.026 0.000 2.083 311 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 311 L C 2.108 178.901 176.870 -0.128 0.000 1.083 311 L CA 2.060 56.883 54.840 -0.029 0.000 0.752 311 L CB -0.021 42.091 42.059 0.090 0.000 0.899 311 L HN 0.284 nan 8.230 nan 0.000 0.433 312 E N -0.258 119.866 120.200 -0.126 0.000 2.204 312 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 312 E C 1.929 178.396 176.600 -0.221 0.000 0.989 312 E CA 1.475 57.750 56.400 -0.208 0.000 0.824 312 E CB -0.117 29.509 29.700 -0.124 0.000 0.756 312 E HN 0.653 nan 8.360 nan 0.000 0.477 313 E N -0.211 119.902 120.200 -0.145 0.000 2.072 313 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 313 E C 2.009 178.535 176.600 -0.124 0.000 0.982 313 E CA 0.811 57.144 56.400 -0.113 0.000 0.803 313 E CB -0.190 29.464 29.700 -0.076 0.000 0.755 313 E HN 0.221 nan 8.360 nan 0.000 0.453 314 L N 2.183 123.313 121.223 -0.155 0.000 1.990 314 L HA -0.272 4.067 4.340 -0.000 0.000 0.213 314 L C 2.309 179.069 176.870 -0.184 0.000 1.072 314 L CA 2.000 56.745 54.840 -0.158 0.000 0.755 314 L CB -0.386 41.528 42.059 -0.241 0.000 0.889 314 L HN -0.052 nan 8.230 nan 0.000 0.432 315 K N -1.126 118.977 120.400 -0.495 0.000 2.009 315 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 315 K C 1.953 178.271 176.600 -0.471 0.000 1.049 315 K CA 2.114 57.828 56.287 -0.955 0.000 0.929 315 K CB -0.285 31.142 32.500 -1.789 0.000 0.714 315 K HN 0.281 nan 8.250 nan 0.000 0.440 316 V N 1.520 121.257 119.914 -0.296 0.000 2.332 316 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 316 V C 2.454 178.583 176.094 0.060 0.000 1.055 316 V CA 2.149 64.386 62.300 -0.105 0.000 1.038 316 V CB -0.342 31.450 31.823 -0.052 0.000 0.651 316 V HN 0.482 nan 8.190 nan 0.000 0.450 317 M N -1.195 118.437 119.600 0.054 0.000 2.156 317 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 317 M C 2.303 178.714 176.300 0.185 0.000 1.067 317 M CA 1.499 56.893 55.300 0.158 0.000 1.131 317 M CB -0.111 32.610 32.600 0.202 0.000 1.368 317 M HN 0.254 nan 8.290 nan 0.000 0.416 318 Q N -0.285 119.592 119.800 0.128 0.000 2.224 318 Q HA -0.088 4.252 4.340 -0.000 0.000 0.203 318 Q C 1.916 178.021 176.000 0.175 0.000 0.970 318 Q CA 1.964 57.892 55.803 0.208 0.000 0.865 318 Q CB -0.829 28.059 28.738 0.249 0.000 0.922 318 Q HN 0.669 nan 8.270 nan 0.000 0.445 319 T N -3.105 111.461 114.554 0.021 0.000 3.051 319 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 319 T C 0.903 175.379 174.700 -0.373 0.000 1.127 319 T CA 1.076 63.093 62.100 -0.138 0.000 1.107 319 T CB -0.256 68.442 68.868 -0.283 0.000 0.898 319 T HN 0.328 nan 8.240 nan 0.000 0.517 320 H N -0.296 118.595 119.070 -0.299 0.000 2.505 320 H HA 0.395 4.951 4.556 -0.000 0.000 0.289 320 H C -0.907 174.022 175.328 -0.665 0.000 1.052 320 H CA -0.341 55.324 56.048 -0.640 0.000 1.156 320 H CB 0.039 28.845 29.762 -1.593 0.000 1.507 320 H HN 0.382 nan 8.280 nan 0.000 0.548 321 Y N 0.649 120.831 120.300 -0.197 0.000 2.425 321 Y HA 0.332 4.882 4.550 -0.000 0.000 0.344 321 Y C -0.436 175.268 175.900 -0.326 0.000 0.969 321 Y CA -1.793 56.128 58.100 -0.298 0.000 1.052 321 Y CB 1.232 39.554 38.460 -0.229 0.000 1.215 321 Y HN -0.044 nan 8.280 nan 0.000 0.451 322 I N 1.385 121.711 120.570 -0.407 0.000 2.603 322 I HA 0.675 4.845 4.170 -0.000 0.000 0.300 322 I C -1.580 174.352 176.117 -0.308 0.000 1.017 322 I CA -1.380 59.718 61.300 -0.336 0.000 1.098 322 I CB 1.585 39.316 38.000 -0.449 0.000 1.279 322 I HN 0.382 nan 8.210 nan 0.000 0.437 323 L N 6.056 127.231 121.223 -0.079 0.000 2.298 323 L HA 0.655 4.995 4.340 -0.000 0.000 0.284 323 L C -0.826 176.007 176.870 -0.060 0.000 1.013 323 L CA -0.491 54.367 54.840 0.029 0.000 0.824 323 L CB 1.284 43.427 42.059 0.140 0.000 1.221 323 L HN 0.792 nan 8.230 nan 0.000 0.418 324 M N 5.183 124.716 119.600 -0.112 0.000 2.205 324 M HA 0.435 4.915 4.480 -0.000 0.000 0.344 324 M C -1.415 174.767 176.300 -0.196 0.000 1.085 324 M CA -0.319 54.874 55.300 -0.179 0.000 1.001 324 M CB 1.141 33.574 32.600 -0.279 0.000 1.626 324 M HN 0.578 nan 8.290 nan 0.000 0.442 325 K N 3.841 124.154 120.400 -0.146 0.000 2.394 325 K HA 0.731 5.051 4.320 -0.000 0.000 0.260 325 K C -0.940 175.610 176.600 -0.084 0.000 0.967 325 K CA -0.494 55.733 56.287 -0.101 0.000 0.855 325 K CB 1.676 34.151 32.500 -0.041 0.000 1.101 325 K HN 0.708 nan 8.250 nan 0.000 0.433 326 A N 3.488 126.276 122.820 -0.053 0.000 2.303 326 A HA 0.336 4.655 4.320 -0.000 0.000 0.320 326 A C -0.797 176.949 177.584 0.270 0.000 1.192 326 A CA -0.643 51.464 52.037 0.115 0.000 0.821 326 A CB 0.768 19.848 19.000 0.134 0.000 1.188 326 A HN 0.680 nan 8.150 nan 0.000 0.492 327 Q N 1.802 121.757 119.800 0.258 0.000 2.327 327 Q HA 0.439 4.779 4.340 -0.000 0.000 0.270 327 Q C -1.206 175.017 176.000 0.372 0.000 1.022 327 Q CA -0.308 55.621 55.803 0.210 0.000 0.773 327 Q CB 2.018 30.833 28.738 0.129 0.000 1.251 327 Q HN 0.859 nan 8.270 nan 0.000 0.457 328 W N 0.000 121.409 121.300 0.181 0.000 2.388 328 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 328 W CA 0.000 57.453 57.345 0.180 0.000 1.226 328 W CB 0.000 29.533 29.460 0.122 0.000 1.126 328 W HN 0.000 nan 8.180 nan 0.000 0.535