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 3li9_1_A DATA FIRST_RESID 41 DATA SEQUENCE KLAYEKSIEX AGNYANQFDA QXEANQAIAR TLACTXAEYG SQDREEAXSI DATA SEQUENCE IKRILNENPQ LIGVYLGYEP DAFDGRDKNY INAPGHDSTG RFVPYCNKIN DATA SEQUENCE GPVIIEPLVH YDSSDYYQLP KTTGKDTLTE PYFYEGIFXV SYDSPIFKNG DATA SEQUENCE EFAGIAGVDV PLEYVDDVAS SIRTFDTGYA FXVSNTGIFL SHPTQKNWIG DATA SEQUENCE EKSLSDFDVE EIKNAASDIR EGIGGHVEIK DPITGKTVIX FYEPVKTGDF DATA SEQUENCE SFVLVVPKEE XL 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 41 K HA 0.000 nan 4.320 nan 0.000 0.191 41 K C 0.000 176.703 176.600 0.171 0.000 0.988 41 K CA 0.000 56.393 56.287 0.177 0.000 0.838 41 K CB 0.000 32.543 32.500 0.071 0.000 1.064 42 L N 1.787 123.082 121.223 0.121 0.000 2.313 42 L HA 0.150 4.491 4.340 0.001 0.000 0.214 42 L C 2.509 179.435 176.870 0.093 0.000 1.119 42 L CA 1.154 56.045 54.840 0.085 0.000 0.809 42 L CB -0.173 41.922 42.059 0.059 0.000 0.933 42 L HN 0.482 nan 8.230 nan 0.000 0.449 43 A N -0.529 122.363 122.820 0.120 0.000 1.872 43 A HA -0.216 4.104 4.320 0.001 0.000 0.214 43 A C 1.957 179.572 177.584 0.052 0.000 1.187 43 A CA 1.216 53.306 52.037 0.089 0.000 0.614 43 A CB -0.735 18.290 19.000 0.042 0.000 0.826 43 A HN 0.302 nan 8.150 nan 0.000 0.442 44 Y N 0.172 120.489 120.300 0.028 0.000 2.145 44 Y HA -0.193 4.358 4.550 0.001 0.000 0.286 44 Y C 2.539 178.406 175.900 -0.056 0.000 1.145 44 Y CA 1.997 60.121 58.100 0.040 0.000 1.148 44 Y CB -0.266 38.221 38.460 0.046 0.000 0.981 44 Y HN 0.413 nan 8.280 nan 0.000 0.507 45 E N -0.035 120.252 120.200 0.145 0.000 2.106 45 E HA -0.217 4.133 4.350 0.001 0.000 0.192 45 E C 2.159 178.746 176.600 -0.021 0.000 0.984 45 E CA 1.021 57.458 56.400 0.062 0.000 0.806 45 E CB -0.088 29.649 29.700 0.061 0.000 0.750 45 E HN 0.343 nan 8.360 nan 0.000 0.458 46 K N 0.499 120.881 120.400 -0.031 0.000 2.148 46 K HA -0.097 4.224 4.320 0.001 0.000 0.204 46 K C 2.023 178.529 176.600 -0.156 0.000 1.050 46 K CA 1.369 57.614 56.287 -0.069 0.000 0.942 46 K CB 0.068 32.546 32.500 -0.037 0.000 0.724 46 K HN -0.068 nan 8.250 nan 0.000 0.446 47 S N 1.051 116.577 115.700 -0.290 0.000 2.387 47 S HA 0.004 4.475 4.470 0.001 0.000 0.226 47 S C 1.861 176.112 174.600 -0.582 0.000 1.026 47 S CA 0.849 58.700 58.200 -0.582 0.000 0.972 47 S CB -0.125 62.338 63.200 -1.228 0.000 0.814 47 S HN 0.273 nan 8.310 nan 0.000 0.477 48 I N 1.273 121.591 120.570 -0.420 0.000 2.179 48 I HA -0.119 4.051 4.170 0.001 0.000 0.242 48 I C 1.397 177.474 176.117 -0.067 0.000 1.088 48 I CA 0.866 62.098 61.300 -0.114 0.000 1.357 48 I CB -0.212 37.820 38.000 0.054 0.000 1.051 48 I HN 0.241 nan 8.210 nan 0.000 0.409 52 G N 0.952 109.781 108.800 0.049 0.000 2.402 52 G HA2 -0.172 3.789 3.960 0.001 0.000 0.216 52 G HA3 -0.172 3.789 3.960 0.001 0.000 0.216 52 G C 1.336 176.211 174.900 -0.043 0.000 1.162 52 G CA 1.635 46.751 45.100 0.027 0.000 0.777 52 G HN 0.488 nan 8.290 nan 0.000 0.539 53 N N 0.210 118.835 118.700 -0.125 0.000 2.043 53 N HA -0.151 4.589 4.740 0.001 0.000 0.193 53 N C 1.928 177.274 175.510 -0.274 0.000 1.037 53 N CA 1.295 54.210 53.050 -0.225 0.000 0.851 53 N CB -0.468 37.821 38.487 -0.329 0.000 1.027 53 N HN 0.362 nan 8.380 nan 0.000 0.422 54 Y N 0.839 120.931 120.300 -0.347 0.000 2.242 54 Y HA 0.065 4.616 4.550 0.001 0.000 0.291 54 Y C 2.446 178.166 175.900 -0.301 0.000 1.137 54 Y CA 1.052 58.828 58.100 -0.541 0.000 1.181 54 Y CB -0.852 36.757 38.460 -1.418 0.000 0.989 54 Y HN 0.137 nan 8.280 nan 0.000 0.527 55 A N 0.470 123.252 122.820 -0.063 0.000 1.883 55 A HA -0.272 4.049 4.320 0.001 0.000 0.217 55 A C 1.960 179.651 177.584 0.178 0.000 1.186 55 A CA 2.259 54.407 52.037 0.185 0.000 0.624 55 A CB -1.023 18.098 19.000 0.201 0.000 0.822 55 A HN 0.600 nan 8.150 nan 0.000 0.444 56 N N -0.587 118.156 118.700 0.071 0.000 2.309 56 N HA -0.120 4.621 4.740 0.001 0.000 0.182 56 N C 1.924 177.451 175.510 0.029 0.000 1.018 56 N CA 1.156 54.234 53.050 0.048 0.000 0.876 56 N CB -0.185 38.304 38.487 0.003 0.000 0.972 56 N HN 0.627 nan 8.380 nan 0.000 0.434 57 Q N -0.215 119.575 119.800 -0.016 0.000 2.096 57 Q HA -0.129 4.212 4.340 0.001 0.000 0.204 57 Q C 1.201 177.166 176.000 -0.059 0.000 0.982 57 Q CA 1.278 57.032 55.803 -0.082 0.000 0.850 57 Q CB -0.136 28.502 28.738 -0.167 0.000 0.901 57 Q HN 0.421 nan 8.270 nan 0.000 0.422 58 F N 0.522 120.528 119.950 0.094 0.000 2.259 58 F HA -0.130 4.398 4.527 0.001 0.000 0.298 58 F C 1.949 177.828 175.800 0.132 0.000 1.088 58 F CA 1.180 59.279 58.000 0.165 0.000 1.358 58 F CB -0.108 39.021 39.000 0.215 0.000 1.040 58 F HN 0.088 nan 8.300 nan 0.000 0.505 59 D N 0.028 120.580 120.400 0.253 0.000 2.178 59 D HA -0.141 4.499 4.640 0.001 0.000 0.202 59 D C 2.220 178.575 176.300 0.092 0.000 0.974 59 D CA 1.146 55.239 54.000 0.154 0.000 0.841 59 D CB -0.097 40.768 40.800 0.108 0.000 0.953 59 D HN 0.148 nan 8.370 nan 0.000 0.478 60 A N -0.343 122.512 122.820 0.058 0.000 1.883 60 A HA -0.149 4.172 4.320 0.001 0.000 0.217 60 A C 1.618 179.201 177.584 -0.001 0.000 1.186 60 A CA 1.294 53.337 52.037 0.010 0.000 0.624 60 A CB -0.629 18.360 19.000 -0.019 0.000 0.822 60 A HN 0.363 nan 8.150 nan 0.000 0.444 64 A N 1.803 124.563 122.820 -0.101 0.000 1.898 64 A HA -0.157 4.164 4.320 0.001 0.000 0.216 64 A C 1.831 179.292 177.584 -0.206 0.000 1.181 64 A CA 1.679 53.641 52.037 -0.125 0.000 0.620 64 A CB -0.473 18.462 19.000 -0.108 0.000 0.819 64 A HN 0.092 nan 8.150 nan 0.000 0.442 65 N N -0.395 118.110 118.700 -0.326 0.000 2.188 65 N HA -0.173 4.568 4.740 0.001 0.000 0.184 65 N C 1.877 177.000 175.510 -0.644 0.000 1.018 65 N CA 1.498 54.225 53.050 -0.538 0.000 0.858 65 N CB -0.463 37.534 38.487 -0.817 0.000 0.989 65 N HN 0.780 nan 8.380 nan 0.000 0.426 66 Q N 0.534 119.982 119.800 -0.588 0.000 2.084 66 Q HA -0.040 4.300 4.340 0.001 0.000 0.202 66 Q C 1.759 177.683 176.000 -0.126 0.000 0.978 66 Q CA 1.603 57.269 55.803 -0.228 0.000 0.844 66 Q CB -0.074 28.674 28.738 0.016 0.000 0.898 66 Q HN 0.338 nan 8.270 nan 0.000 0.426 67 A N 0.448 123.194 122.820 -0.124 0.000 2.015 67 A HA -0.100 4.221 4.320 0.001 0.000 0.219 67 A C 1.919 179.447 177.584 -0.092 0.000 1.163 67 A CA 0.917 52.906 52.037 -0.080 0.000 0.646 67 A CB -0.468 18.490 19.000 -0.069 0.000 0.806 67 A HN 0.485 nan 8.150 nan 0.000 0.448 68 I N -0.406 120.085 120.570 -0.133 0.000 2.163 68 I HA -0.246 3.925 4.170 0.001 0.000 0.240 68 I C 2.999 179.049 176.117 -0.112 0.000 1.081 68 I CA 1.054 62.281 61.300 -0.121 0.000 1.353 68 I CB -0.393 37.519 38.000 -0.146 0.000 1.054 68 I HN 0.340 nan 8.210 nan 0.000 0.407 69 A N 0.679 123.423 122.820 -0.127 0.000 1.908 69 A HA -0.262 4.058 4.320 0.001 0.000 0.218 69 A C 2.412 179.951 177.584 -0.074 0.000 1.181 69 A CA 1.909 53.880 52.037 -0.109 0.000 0.627 69 A CB -0.678 18.275 19.000 -0.078 0.000 0.818 69 A HN 0.331 nan 8.150 nan 0.000 0.445 70 R N -1.067 119.405 120.500 -0.047 0.000 2.096 70 R HA -0.097 4.243 4.340 0.001 0.000 0.235 70 R C 2.129 178.415 176.300 -0.024 0.000 1.127 70 R CA 1.934 58.021 56.100 -0.021 0.000 0.968 70 R CB -0.458 29.840 30.300 -0.003 0.000 0.861 70 R HN 0.500 nan 8.270 nan 0.000 0.440 71 T N 1.255 115.787 114.554 -0.037 0.000 2.821 71 T HA -0.111 4.239 4.350 0.001 0.000 0.267 71 T C 1.546 176.226 174.700 -0.035 0.000 1.046 71 T CA 1.000 63.082 62.100 -0.030 0.000 1.139 71 T CB -0.154 68.692 68.868 -0.038 0.000 0.871 71 T HN 0.125 nan 8.240 nan 0.000 0.454 72 L N 1.612 122.801 121.223 -0.056 0.000 2.046 72 L HA 0.072 4.412 4.340 0.001 0.000 0.208 72 L C 2.558 179.397 176.870 -0.051 0.000 1.077 72 L CA 1.806 56.608 54.840 -0.064 0.000 0.747 72 L CB -1.007 40.996 42.059 -0.094 0.000 0.896 72 L HN 0.213 nan 8.230 nan 0.000 0.432 73 A N -1.440 121.347 122.820 -0.056 0.000 1.933 73 A HA -0.224 4.096 4.320 0.001 0.000 0.218 73 A C 2.398 179.980 177.584 -0.003 0.000 1.175 73 A CA 1.749 53.755 52.037 -0.052 0.000 0.628 73 A CB -1.447 17.516 19.000 -0.062 0.000 0.814 73 A HN 0.623 nan 8.150 nan 0.000 0.444 74 C N -0.837 118.470 119.300 0.012 0.000 2.432 74 C HA -0.011 4.450 4.460 0.001 0.000 0.277 74 C C 1.898 176.915 174.990 0.044 0.000 1.249 74 C CA 0.955 59.995 59.018 0.036 0.000 1.725 74 C CB -1.425 26.331 27.740 0.027 0.000 2.028 74 C HN 0.568 nan 8.230 nan 0.000 0.477 78 E N -0.748 119.531 120.200 0.131 0.000 2.481 78 E HA 0.150 4.501 4.350 0.001 0.000 0.198 78 E C -0.679 176.010 176.600 0.147 0.000 1.027 78 E CA -0.093 56.374 56.400 0.111 0.000 0.900 78 E CB 0.213 29.967 29.700 0.090 0.000 0.993 78 E HN 0.532 nan 8.360 nan 0.000 0.482 79 Y N 1.632 121.943 120.300 0.017 0.000 2.594 79 Y HA 0.300 4.851 4.550 0.001 0.000 0.344 79 Y C 1.400 177.231 175.900 -0.115 0.000 1.185 79 Y CA -0.518 57.574 58.100 -0.013 0.000 1.565 79 Y CB 0.200 38.694 38.460 0.057 0.000 1.415 79 Y HN -0.053 nan 8.280 nan 0.000 0.488 80 G N 1.220 109.868 108.800 -0.254 0.000 2.880 80 G HA2 -0.107 3.853 3.960 0.001 0.000 0.209 80 G HA3 -0.107 3.853 3.960 0.001 0.000 0.209 80 G C 1.470 176.081 174.900 -0.482 0.000 1.157 80 G CA 0.482 45.388 45.100 -0.323 0.000 0.779 80 G HN 0.582 nan 8.290 nan 0.000 0.539 81 S N 0.256 115.518 115.700 -0.730 0.000 2.419 81 S HA -0.073 4.398 4.470 0.001 0.000 0.233 81 S C 1.272 175.491 174.600 -0.635 0.000 1.016 81 S CA 0.764 58.575 58.200 -0.650 0.000 0.974 81 S CB -0.173 62.646 63.200 -0.635 0.000 0.786 81 S HN 0.595 nan 8.310 nan 0.000 0.492 82 Q N 0.573 119.816 119.800 -0.927 0.000 2.468 82 Q HA -0.181 4.160 4.340 0.001 0.000 0.289 82 Q C -0.872 174.960 176.000 -0.279 0.000 1.299 82 Q CA 0.457 55.767 55.803 -0.821 0.000 0.838 82 Q CB -1.261 27.105 28.738 -0.620 0.000 1.195 82 Q HN 0.378 nan 8.270 nan 0.000 0.456 83 D N -0.347 120.054 120.400 0.003 0.000 2.441 83 D HA 0.189 4.830 4.640 0.001 0.000 0.231 83 D C 0.797 177.236 176.300 0.232 0.000 1.073 83 D CA -0.398 53.679 54.000 0.128 0.000 0.850 83 D CB 0.672 41.538 40.800 0.109 0.000 1.062 83 D HN 0.162 nan 8.370 nan 0.000 0.524 84 R N 2.010 122.497 120.500 -0.021 0.000 2.092 84 R HA -0.064 4.276 4.340 0.001 0.000 0.231 84 R C 1.408 177.695 176.300 -0.022 0.000 1.119 84 R CA 0.774 56.624 56.100 -0.416 0.000 0.970 84 R CB 0.338 30.154 30.300 -0.806 0.000 0.864 84 R HN 0.477 nan 8.270 nan 0.000 0.440 85 E N 0.661 120.895 120.200 0.056 0.000 2.106 85 E HA -0.209 4.142 4.350 0.001 0.000 0.192 85 E C 1.771 178.444 176.600 0.120 0.000 0.984 85 E CA 0.973 57.437 56.400 0.106 0.000 0.806 85 E CB 0.032 29.789 29.700 0.096 0.000 0.750 85 E HN 0.456 nan 8.360 nan 0.000 0.458 86 E N 0.934 121.223 120.200 0.148 0.000 2.072 86 E HA -0.037 4.314 4.350 0.001 0.000 0.191 86 E C 0.905 177.591 176.600 0.143 0.000 0.985 86 E CA 0.575 57.071 56.400 0.160 0.000 0.801 86 E CB 0.079 29.919 29.700 0.234 0.000 0.750 86 E HN 0.120 nan 8.360 nan 0.000 0.452 90 I N 3.499 124.070 120.570 0.002 0.000 2.179 90 I HA -0.167 4.003 4.170 0.001 0.000 0.242 90 I C 2.316 178.411 176.117 -0.037 0.000 1.088 90 I CA 1.868 63.151 61.300 -0.027 0.000 1.357 90 I CB -0.299 37.662 38.000 -0.064 0.000 1.051 90 I HN 0.434 nan 8.210 nan 0.000 0.409 91 I N -1.144 119.403 120.570 -0.039 0.000 2.546 91 I HA -0.205 3.966 4.170 0.001 0.000 0.255 91 I C 2.466 178.555 176.117 -0.046 0.000 1.163 91 I CA 1.375 62.643 61.300 -0.053 0.000 1.457 91 I CB -0.562 37.400 38.000 -0.064 0.000 1.092 91 I HN 0.129 nan 8.210 nan 0.000 0.434 92 K N 1.488 121.868 120.400 -0.033 0.000 2.097 92 K HA -0.210 4.111 4.320 0.001 0.000 0.205 92 K C 2.434 179.017 176.600 -0.027 0.000 1.050 92 K CA 1.281 57.550 56.287 -0.030 0.000 0.938 92 K CB -0.052 32.438 32.500 -0.017 0.000 0.718 92 K HN 0.156 nan 8.250 nan 0.000 0.442 93 R N 1.218 121.704 120.500 -0.023 0.000 2.081 93 R HA -0.013 4.328 4.340 0.001 0.000 0.235 93 R C 1.963 178.244 176.300 -0.031 0.000 1.131 93 R CA 1.508 57.595 56.100 -0.022 0.000 0.960 93 R CB -0.506 29.784 30.300 -0.017 0.000 0.856 93 R HN 0.279 nan 8.270 nan 0.000 0.436 94 I N 0.250 120.796 120.570 -0.040 0.000 2.286 94 I HA -0.242 3.929 4.170 0.001 0.000 0.248 94 I C 2.038 178.127 176.117 -0.048 0.000 1.115 94 I CA 0.830 62.101 61.300 -0.049 0.000 1.392 94 I CB -0.306 37.657 38.000 -0.062 0.000 1.065 94 I HN 0.214 nan 8.210 nan 0.000 0.418 95 L N 1.105 122.301 121.223 -0.046 0.000 2.017 95 L HA -0.207 4.133 4.340 0.001 0.000 0.208 95 L C 2.119 178.968 176.870 -0.034 0.000 1.073 95 L CA 1.965 56.781 54.840 -0.041 0.000 0.745 95 L CB -0.846 41.185 42.059 -0.047 0.000 0.894 95 L HN 0.196 nan 8.230 nan 0.000 0.432 96 N N -0.155 118.527 118.700 -0.030 0.000 2.244 96 N HA -0.137 4.604 4.740 0.001 0.000 0.183 96 N C 1.458 176.954 175.510 -0.025 0.000 1.016 96 N CA 1.074 54.110 53.050 -0.024 0.000 0.866 96 N CB -0.157 38.319 38.487 -0.019 0.000 0.980 96 N HN 0.473 nan 8.380 nan 0.000 0.430 97 E N 0.329 120.512 120.200 -0.030 0.000 2.489 97 E HA 0.107 4.458 4.350 0.001 0.000 0.193 97 E C -0.273 176.304 176.600 -0.039 0.000 1.057 97 E CA 0.147 56.528 56.400 -0.031 0.000 0.866 97 E CB 0.083 29.763 29.700 -0.032 0.000 0.916 97 E HN 0.251 nan 8.360 nan 0.000 0.500 98 N N 1.094 119.769 118.700 -0.041 0.000 2.716 98 N HA 0.141 4.882 4.740 0.001 0.000 0.253 98 N C -2.295 173.189 175.510 -0.042 0.000 1.170 98 N CA -1.181 51.839 53.050 -0.050 0.000 0.807 98 N CB 1.892 40.342 38.487 -0.061 0.000 1.183 98 N HN -0.132 nan 8.380 nan 0.000 0.524 99 P HA -0.134 nan 4.420 nan 0.000 0.228 99 P C 1.439 178.723 177.300 -0.028 0.000 1.151 99 P CA 0.977 64.061 63.100 -0.026 0.000 0.770 99 P CB 0.378 32.064 31.700 -0.024 0.000 0.786 100 Q N -0.273 119.496 119.800 -0.052 0.000 2.435 100 Q HA -0.014 4.327 4.340 0.001 0.000 0.207 100 Q C 0.376 176.364 176.000 -0.021 0.000 0.956 100 Q CA 0.677 56.440 55.803 -0.066 0.000 0.917 100 Q CB -0.638 28.017 28.738 -0.137 0.000 0.997 100 Q HN 0.290 nan 8.270 nan 0.000 0.497 101 L N 0.702 121.916 121.223 -0.015 0.000 2.334 101 L HA 0.426 4.766 4.340 0.001 0.000 0.275 101 L C 1.044 177.931 176.870 0.030 0.000 1.036 101 L CA -0.441 54.407 54.840 0.014 0.000 0.807 101 L CB 1.364 43.418 42.059 -0.008 0.000 1.231 101 L HN -0.019 nan 8.230 nan 0.000 0.438 102 I N -0.105 120.501 120.570 0.061 0.000 4.181 102 I HA 0.333 4.503 4.170 0.001 0.000 0.331 102 I C 0.493 176.628 176.117 0.030 0.000 1.312 102 I CA 0.174 61.508 61.300 0.056 0.000 1.146 102 I CB 0.802 38.858 38.000 0.094 0.000 1.074 102 I HN 0.626 nan 8.210 nan 0.000 0.402 103 G N 0.325 109.168 108.800 0.072 0.000 2.733 103 G HA2 0.586 4.546 3.960 0.001 0.000 0.297 103 G HA3 0.586 4.546 3.960 0.001 0.000 0.297 103 G C -1.925 173.059 174.900 0.141 0.000 1.422 103 G CA -0.272 44.858 45.100 0.049 0.000 0.942 103 G HN -0.166 nan 8.290 nan 0.000 0.510 104 V N 1.341 121.311 119.914 0.093 0.000 2.808 104 V HA 0.791 4.912 4.120 0.001 0.000 0.308 104 V C -1.034 175.134 176.094 0.124 0.000 1.099 104 V CA -0.787 61.527 62.300 0.024 0.000 0.920 104 V CB 1.324 33.111 31.823 -0.059 0.000 1.014 104 V HN 1.023 nan 8.190 nan 0.000 0.425 105 Y N 2.583 122.905 120.300 0.037 0.000 2.638 105 Y HA 0.898 5.449 4.550 0.001 0.000 0.335 105 Y C -1.594 174.279 175.900 -0.046 0.000 1.155 105 Y CA -1.574 56.541 58.100 0.026 0.000 1.046 105 Y CB 1.663 40.229 38.460 0.176 0.000 1.303 105 Y HN 0.434 nan 8.280 nan 0.000 0.460 106 L N 1.471 122.723 121.223 0.048 0.000 2.401 106 L HA 0.915 5.256 4.340 0.001 0.000 0.266 106 L C -0.361 176.499 176.870 -0.016 0.000 0.991 106 L CA -1.097 53.709 54.840 -0.057 0.000 0.818 106 L CB 2.697 44.685 42.059 -0.119 0.000 1.321 106 L HN 1.054 nan 8.230 nan 0.000 0.413 107 G N 1.097 109.887 108.800 -0.017 0.000 2.739 107 G HA2 0.618 4.578 3.960 0.001 0.000 0.291 107 G HA3 0.618 4.578 3.960 0.001 0.000 0.291 107 G C -1.990 172.925 174.900 0.025 0.000 1.478 107 G CA -0.191 44.957 45.100 0.080 0.000 1.062 107 G HN 0.252 nan 8.290 nan 0.000 0.532 108 Y N 0.908 121.234 120.300 0.044 0.000 2.487 108 Y HA 0.424 4.975 4.550 0.001 0.000 0.337 108 Y C 0.856 176.830 175.900 0.123 0.000 1.076 108 Y CA -0.869 57.281 58.100 0.084 0.000 1.115 108 Y CB 1.560 40.111 38.460 0.153 0.000 1.235 108 Y HN 0.388 nan 8.280 nan 0.000 0.468 109 E N 2.566 122.948 120.200 0.302 0.000 2.425 109 E HA 0.066 4.417 4.350 0.001 0.000 0.258 109 E C -2.442 174.297 176.600 0.230 0.000 1.151 109 E CA -1.565 55.000 56.400 0.275 0.000 0.958 109 E CB -0.069 29.781 29.700 0.251 0.000 0.968 109 E HN 0.301 nan 8.360 nan 0.000 0.451 110 P HA -0.066 nan 4.420 nan 0.000 0.261 110 P C -0.375 177.015 177.300 0.151 0.000 1.183 110 P CA 0.699 63.893 63.100 0.157 0.000 0.761 110 P CB 0.239 32.019 31.700 0.135 0.000 0.785 111 D N 1.826 122.314 120.400 0.147 0.000 3.077 111 D HA -0.235 4.406 4.640 0.001 0.000 0.217 111 D C 1.041 177.411 176.300 0.116 0.000 1.162 111 D CA 1.572 55.645 54.000 0.122 0.000 0.943 111 D CB -1.252 39.604 40.800 0.093 0.000 1.122 111 D HN 0.461 nan 8.370 nan 0.000 0.413 112 A N -0.864 122.060 122.820 0.173 0.000 2.123 112 A HA 0.087 4.407 4.320 0.001 0.000 0.214 112 A C 1.834 179.514 177.584 0.161 0.000 1.152 112 A CA 0.889 53.044 52.037 0.197 0.000 0.728 112 A CB -0.293 18.864 19.000 0.262 0.000 0.814 112 A HN 0.279 nan 8.150 nan 0.000 0.464 113 F N 1.314 121.157 119.950 -0.179 0.000 2.179 113 F HA 0.030 4.558 4.527 0.001 0.000 0.292 113 F C 1.084 176.724 175.800 -0.267 0.000 1.089 113 F CA 1.798 59.494 58.000 -0.507 0.000 1.295 113 F CB 0.419 38.916 39.000 -0.840 0.000 1.041 113 F HN 0.400 nan 8.300 nan 0.000 0.487 114 D N -2.400 117.899 120.400 -0.169 0.000 2.530 114 D HA 0.154 4.794 4.640 0.001 0.000 0.290 114 D C 1.299 177.560 176.300 -0.067 0.000 1.398 114 D CA 0.613 54.481 54.000 -0.221 0.000 0.848 114 D CB -0.448 40.226 40.800 -0.211 0.000 1.279 114 D HN 0.354 nan 8.370 nan 0.000 0.483 115 G N 1.285 110.082 108.800 -0.005 0.000 2.166 115 G HA2 -0.363 3.597 3.960 0.001 0.000 0.260 115 G HA3 -0.363 3.597 3.960 0.001 0.000 0.260 115 G C 0.654 175.585 174.900 0.052 0.000 0.986 115 G CA 0.365 45.479 45.100 0.024 0.000 0.683 115 G HN 0.445 nan 8.290 nan 0.000 0.527 116 R N -0.448 120.108 120.500 0.093 0.000 2.698 116 R HA 0.186 4.527 4.340 0.001 0.000 0.422 116 R C 0.517 176.946 176.300 0.215 0.000 1.073 116 R CA -0.184 55.996 56.100 0.133 0.000 1.054 116 R CB 0.295 30.691 30.300 0.160 0.000 1.373 116 R HN 0.129 nan 8.270 nan 0.000 0.593 117 D N 2.084 122.593 120.400 0.182 0.000 2.182 117 D HA -0.205 4.435 4.640 0.001 0.000 0.201 117 D C 1.761 178.156 176.300 0.159 0.000 0.986 117 D CA 1.361 55.487 54.000 0.210 0.000 0.847 117 D CB 0.239 41.140 40.800 0.169 0.000 0.942 117 D HN 0.382 nan 8.370 nan 0.000 0.467 118 K N 0.195 120.649 120.400 0.090 0.000 2.360 118 K HA -0.071 4.249 4.320 0.001 0.000 0.201 118 K C 1.029 177.608 176.600 -0.036 0.000 1.046 118 K CA 0.911 57.218 56.287 0.034 0.000 0.945 118 K CB -0.017 32.494 32.500 0.018 0.000 0.750 118 K HN -0.027 nan 8.250 nan 0.000 0.464 119 N N -0.173 118.466 118.700 -0.102 0.000 2.353 119 N HA 0.003 4.744 4.740 0.001 0.000 0.185 119 N C -0.167 174.963 175.510 -0.633 0.000 1.098 119 N CA 0.554 53.394 53.050 -0.349 0.000 0.872 119 N CB 0.269 38.483 38.487 -0.454 0.000 0.970 119 N HN 0.326 nan 8.380 nan 0.000 0.467 120 Y N -0.037 120.203 120.300 -0.100 0.000 2.682 120 Y HA 0.419 4.969 4.550 0.001 0.000 0.251 120 Y C 0.339 176.143 175.900 -0.160 0.000 1.172 120 Y CA -0.615 57.340 58.100 -0.243 0.000 1.186 120 Y CB 0.416 38.603 38.460 -0.454 0.000 1.216 120 Y HN -0.147 nan 8.280 nan 0.000 0.540 121 I N 1.482 122.063 120.570 0.018 0.000 2.587 121 I HA -0.123 4.048 4.170 0.001 0.000 0.284 121 I C 0.334 176.485 176.117 0.057 0.000 1.134 121 I CA 0.720 62.059 61.300 0.065 0.000 1.410 121 I CB 0.082 38.106 38.000 0.041 0.000 1.392 121 I HN 0.473 nan 8.210 nan 0.000 0.545 122 N N 3.258 122.024 118.700 0.110 0.000 2.708 122 N HA -0.202 4.538 4.740 0.001 0.000 0.249 122 N C -0.049 175.520 175.510 0.099 0.000 1.097 122 N CA 0.421 53.536 53.050 0.110 0.000 0.710 122 N CB -0.595 37.936 38.487 0.073 0.000 1.032 122 N HN 0.754 nan 8.380 nan 0.000 0.551 123 A N 0.308 123.185 122.820 0.095 0.000 2.327 123 A HA 0.512 4.833 4.320 0.001 0.000 0.255 123 A C -1.902 175.810 177.584 0.214 0.000 1.099 123 A CA -0.840 51.248 52.037 0.085 0.000 0.801 123 A CB 0.186 19.163 19.000 -0.038 0.000 1.062 123 A HN -0.007 nan 8.150 nan 0.000 0.496 124 P HA 0.237 nan 4.420 nan 0.000 0.264 124 P C 0.908 178.406 177.300 0.330 0.000 1.183 124 P CA 1.852 65.078 63.100 0.208 0.000 0.763 124 P CB 0.441 32.233 31.700 0.154 0.000 0.807 125 G N 0.593 109.513 108.800 0.200 0.000 2.189 125 G HA2 -0.238 3.723 3.960 0.001 0.000 0.267 125 G HA3 -0.238 3.723 3.960 0.001 0.000 0.267 125 G C 0.043 174.924 174.900 -0.033 0.000 0.975 125 G CA 0.243 45.393 45.100 0.083 0.000 0.644 125 G HN 0.672 nan 8.290 nan 0.000 0.537 126 H N 0.109 119.240 119.070 0.102 0.000 2.797 126 H HA 0.627 5.183 4.556 0.001 0.000 0.362 126 H C 0.144 175.536 175.328 0.107 0.000 1.183 126 H CA -0.073 56.044 56.048 0.115 0.000 1.197 126 H CB 1.685 31.543 29.762 0.160 0.000 1.835 126 H HN 0.362 nan 8.280 nan 0.000 0.567 127 D N -1.589 118.958 120.400 0.244 0.000 2.666 127 D HA 0.136 4.777 4.640 0.001 0.000 0.252 127 D C 0.825 177.228 176.300 0.172 0.000 1.143 127 D CA -0.402 53.704 54.000 0.177 0.000 1.096 127 D CB 0.021 40.918 40.800 0.160 0.000 1.260 127 D HN 0.429 nan 8.370 nan 0.000 0.633 128 S N -1.973 113.804 115.700 0.129 0.000 2.555 128 S HA -0.104 4.366 4.470 0.001 0.000 0.230 128 S C 1.630 176.300 174.600 0.117 0.000 0.978 128 S CA 1.151 59.415 58.200 0.106 0.000 0.934 128 S CB -1.270 61.975 63.200 0.076 0.000 0.766 128 S HN 0.683 nan 8.310 nan 0.000 0.533 129 T N -2.450 112.195 114.554 0.151 0.000 3.014 129 T HA 0.368 4.719 4.350 0.001 0.000 0.263 129 T C 1.882 176.682 174.700 0.167 0.000 1.078 129 T CA 1.029 63.221 62.100 0.154 0.000 1.135 129 T CB -0.838 68.142 68.868 0.188 0.000 0.895 129 T HN 1.173 nan 8.240 nan 0.000 0.480 130 G N 1.737 110.664 108.800 0.211 0.000 2.179 130 G HA2 -0.288 3.673 3.960 0.001 0.000 0.260 130 G HA3 -0.288 3.673 3.960 0.001 0.000 0.260 130 G C 0.271 175.361 174.900 0.317 0.000 0.977 130 G CA 0.085 45.341 45.100 0.260 0.000 0.641 130 G HN 0.723 nan 8.290 nan 0.000 0.533 131 R N -0.608 120.034 120.500 0.238 0.000 2.679 131 R HA 0.311 4.651 4.340 0.001 0.000 0.268 131 R C -0.003 176.430 176.300 0.223 0.000 1.044 131 R CA -0.425 55.784 56.100 0.182 0.000 1.105 131 R CB 0.247 30.572 30.300 0.042 0.000 0.989 131 R HN 0.112 nan 8.270 nan 0.000 0.447 132 F N 4.135 124.078 119.950 -0.013 0.000 2.439 132 F HA 0.120 4.648 4.527 0.001 0.000 0.356 132 F C 0.396 176.132 175.800 -0.107 0.000 1.161 132 F CA -0.794 57.102 58.000 -0.175 0.000 1.151 132 F CB 0.398 39.117 39.000 -0.467 0.000 1.222 132 F HN 0.242 nan 8.300 nan 0.000 0.558 133 V N 4.639 124.323 119.914 -0.384 0.000 2.711 133 V HA 0.391 4.512 4.120 0.001 0.000 0.335 133 V C -2.805 173.085 176.094 -0.340 0.000 1.235 133 V CA -1.374 60.722 62.300 -0.340 0.000 1.250 133 V CB 0.021 31.630 31.823 -0.357 0.000 1.469 133 V HN 0.450 nan 8.190 nan 0.000 0.646 134 P HA 0.175 nan 4.420 nan 0.000 0.276 134 P C -1.306 175.960 177.300 -0.056 0.000 1.235 134 P CA 0.307 63.193 63.100 -0.357 0.000 0.772 134 P CB 0.969 32.350 31.700 -0.533 0.000 0.871 135 Y N 4.613 124.843 120.300 -0.117 0.000 2.464 135 Y HA 0.328 4.879 4.550 0.001 0.000 0.326 135 Y C -0.779 175.113 175.900 -0.012 0.000 0.969 135 Y CA -1.630 56.446 58.100 -0.040 0.000 1.270 135 Y CB 0.324 38.717 38.460 -0.113 0.000 1.103 135 Y HN 0.438 nan 8.280 nan 0.000 0.491 136 C N 9.737 128.929 119.300 -0.181 0.000 2.303 136 C HA 0.604 5.064 4.460 0.001 0.000 0.341 136 C C -0.646 174.115 174.990 -0.381 0.000 1.244 136 C CA -0.246 58.639 59.018 -0.222 0.000 1.765 136 C CB -1.707 25.970 27.740 -0.106 0.000 2.379 136 C HN 0.967 nan 8.230 nan 0.000 0.530 137 N N 3.760 122.223 118.700 -0.395 0.000 2.610 137 N HA 0.355 5.096 4.740 0.001 0.000 0.264 137 N C -1.253 174.160 175.510 -0.162 0.000 1.348 137 N CA -0.778 52.047 53.050 -0.376 0.000 0.819 137 N CB 1.401 39.450 38.487 -0.730 0.000 1.521 137 N HN 0.747 nan 8.380 nan 0.000 0.497 138 K N 0.505 120.856 120.400 -0.082 0.000 2.896 138 K HA 0.296 4.617 4.320 0.001 0.000 0.210 138 K C 0.544 177.160 176.600 0.028 0.000 1.116 138 K CA -0.556 55.720 56.287 -0.019 0.000 1.050 138 K CB 0.213 32.708 32.500 -0.009 0.000 0.812 138 K HN 0.284 nan 8.250 nan 0.000 0.462 139 I N 1.672 122.275 120.570 0.056 0.000 2.208 139 I HA -0.244 3.927 4.170 0.001 0.000 0.245 139 I C 0.586 176.757 176.117 0.089 0.000 1.097 139 I CA 1.444 62.820 61.300 0.126 0.000 1.363 139 I CB -0.844 37.301 38.000 0.242 0.000 1.051 139 I HN 0.418 nan 8.210 nan 0.000 0.413 140 N N -0.058 118.681 118.700 0.064 0.000 2.270 140 N HA 0.219 4.960 4.740 0.001 0.000 0.198 140 N C 1.155 176.687 175.510 0.036 0.000 1.117 140 N CA 0.801 53.879 53.050 0.046 0.000 0.845 140 N CB 1.056 39.567 38.487 0.039 0.000 0.980 140 N HN 0.463 nan 8.380 nan 0.000 0.486 141 G N 0.123 108.944 108.800 0.034 0.000 2.882 141 G HA2 -0.187 3.773 3.960 0.001 0.000 0.198 141 G HA3 -0.187 3.773 3.960 0.001 0.000 0.198 141 G C -2.168 172.742 174.900 0.017 0.000 1.977 141 G CA -0.420 44.696 45.100 0.027 0.000 1.541 141 G HN 0.282 nan 8.290 nan 0.000 0.567 142 P HA 0.599 nan 4.420 nan 0.000 0.276 142 P C -0.138 177.160 177.300 -0.003 0.000 1.244 142 P CA -0.303 62.801 63.100 0.007 0.000 0.801 142 P CB 1.648 33.353 31.700 0.009 0.000 1.006 143 V N 3.163 123.071 119.914 -0.010 0.000 2.470 143 V HA 0.159 4.280 4.120 0.001 0.000 0.276 143 V C 0.823 176.902 176.094 -0.024 0.000 1.040 143 V CA 0.212 62.496 62.300 -0.027 0.000 1.008 143 V CB -0.484 31.324 31.823 -0.026 0.000 0.990 143 V HN 0.433 nan 8.190 nan 0.000 0.477 144 I N 3.037 123.583 120.570 -0.041 0.000 3.042 144 I HA 0.725 4.895 4.170 0.001 0.000 0.310 144 I C -0.957 175.130 176.117 -0.051 0.000 1.117 144 I CA -1.105 60.179 61.300 -0.026 0.000 1.003 144 I CB 2.630 40.628 38.000 -0.003 0.000 1.228 144 I HN 0.318 nan 8.210 nan 0.000 0.443 145 I N 2.757 123.315 120.570 -0.019 0.000 2.418 145 I HA 0.432 4.603 4.170 0.001 0.000 0.287 145 I C -0.645 175.479 176.117 0.013 0.000 1.008 145 I CA -0.324 60.960 61.300 -0.026 0.000 1.104 145 I CB 1.810 39.798 38.000 -0.019 0.000 1.264 145 I HN 0.761 nan 8.210 nan 0.000 0.438 146 E N 7.362 127.584 120.200 0.036 0.000 2.392 146 E HA 0.603 4.954 4.350 0.001 0.000 0.269 146 E C -2.965 173.680 176.600 0.074 0.000 0.924 146 E CA -2.382 54.062 56.400 0.074 0.000 0.784 146 E CB 2.267 32.034 29.700 0.112 0.000 1.292 146 E HN 0.101 nan 8.360 nan 0.000 0.447 147 P HA 0.094 nan 4.420 nan 0.000 0.271 147 P C 0.001 177.332 177.300 0.051 0.000 1.218 147 P CA -0.216 62.901 63.100 0.029 0.000 0.780 147 P CB 0.648 32.387 31.700 0.064 0.000 0.901 148 L N 1.667 122.904 121.223 0.023 0.000 2.482 148 L HA 0.150 4.490 4.340 0.001 0.000 0.273 148 L C 0.578 177.503 176.870 0.093 0.000 1.228 148 L CA 0.098 54.916 54.840 -0.037 0.000 0.827 148 L CB 0.117 42.212 42.059 0.061 0.000 1.099 148 L HN 0.146 nan 8.230 nan 0.000 0.494 149 V N 0.528 120.395 119.914 -0.078 0.000 2.914 149 V HA 0.371 4.491 4.120 0.001 0.000 0.314 149 V C -0.092 175.836 176.094 -0.277 0.000 1.084 149 V CA -0.541 61.580 62.300 -0.300 0.000 0.963 149 V CB 1.576 33.101 31.823 -0.496 0.000 1.025 149 V HN 0.872 nan 8.190 nan 0.000 0.432 150 H N 1.436 120.339 119.070 -0.279 0.000 3.080 150 H HA -0.209 4.347 4.556 0.001 0.000 0.254 150 H C 0.945 176.126 175.328 -0.245 0.000 1.179 150 H CA 1.405 57.313 56.048 -0.235 0.000 1.144 150 H CB -2.052 27.670 29.762 -0.066 0.000 1.261 150 H HN 0.954 nan 8.280 nan 0.000 0.333 151 Y N -0.473 119.769 120.300 -0.096 0.000 2.421 151 Y HA 0.021 4.571 4.550 0.001 0.000 0.292 151 Y C 1.772 177.349 175.900 -0.538 0.000 1.136 151 Y CA 0.935 58.769 58.100 -0.443 0.000 1.255 151 Y CB -0.159 37.968 38.460 -0.555 0.000 0.991 151 Y HN -0.018 nan 8.280 nan 0.000 0.552 152 D N 0.121 120.289 120.400 -0.386 0.000 2.312 152 D HA -0.078 4.562 4.640 0.001 0.000 0.211 152 D C 1.872 178.091 176.300 -0.134 0.000 0.964 152 D CA 1.502 55.378 54.000 -0.208 0.000 0.877 152 D CB 0.025 40.712 40.800 -0.187 0.000 0.924 152 D HN 0.573 nan 8.370 nan 0.000 0.515 153 S N -1.946 113.674 115.700 -0.133 0.000 2.631 153 S HA 0.171 4.641 4.470 0.001 0.000 0.246 153 S C 0.917 175.467 174.600 -0.083 0.000 1.068 153 S CA -0.449 57.696 58.200 -0.093 0.000 0.995 153 S CB 0.570 63.712 63.200 -0.097 0.000 0.944 153 S HN -0.140 nan 8.310 nan 0.000 0.529 154 S N 2.800 118.454 115.700 -0.077 0.000 2.584 154 S HA 0.290 4.760 4.470 0.001 0.000 0.273 154 S C 0.300 174.858 174.600 -0.069 0.000 1.311 154 S CA -0.448 57.734 58.200 -0.031 0.000 1.034 154 S CB 0.927 64.224 63.200 0.161 0.000 0.939 154 S HN 0.266 nan 8.310 nan 0.000 0.513 155 D N 1.168 121.564 120.400 -0.006 0.000 2.182 155 D HA -0.143 4.498 4.640 0.001 0.000 0.201 155 D C 1.693 178.015 176.300 0.037 0.000 0.986 155 D CA 1.310 55.313 54.000 0.004 0.000 0.847 155 D CB -0.296 40.518 40.800 0.023 0.000 0.942 155 D HN 0.850 nan 8.370 nan 0.000 0.467 156 Y N -1.406 118.910 120.300 0.027 0.000 2.315 156 Y HA -0.230 4.320 4.550 0.001 0.000 0.288 156 Y C 2.094 178.086 175.900 0.153 0.000 1.154 156 Y CA 1.017 59.163 58.100 0.078 0.000 1.229 156 Y CB -0.792 37.699 38.460 0.052 0.000 0.980 156 Y HN 0.066 nan 8.280 nan 0.000 0.540 157 Y N 0.205 120.116 120.300 -0.649 0.000 2.464 157 Y HA 0.054 4.605 4.550 0.001 0.000 0.288 157 Y C 2.296 178.070 175.900 -0.209 0.000 1.133 157 Y CA 0.491 58.339 58.100 -0.421 0.000 1.223 157 Y CB 0.037 38.146 38.460 -0.586 0.000 1.187 157 Y HN -0.047 nan 8.280 nan 0.000 0.539 158 Q N 0.587 120.401 119.800 0.022 0.000 2.172 158 Q HA -0.094 4.246 4.340 0.001 0.000 0.200 158 Q C 2.235 178.183 176.000 -0.087 0.000 0.964 158 Q CA 1.226 57.025 55.803 -0.007 0.000 0.855 158 Q CB -0.146 28.580 28.738 -0.020 0.000 0.918 158 Q HN 0.557 nan 8.270 nan 0.000 0.444 159 L N 0.459 121.645 121.223 -0.062 0.000 2.027 159 L HA -0.130 4.211 4.340 0.001 0.000 0.206 159 L C -0.533 176.285 176.870 -0.086 0.000 1.074 159 L CA 1.138 55.945 54.840 -0.055 0.000 0.745 159 L CB -1.627 40.426 42.059 -0.011 0.000 0.898 159 L HN 0.114 nan 8.230 nan 0.000 0.433 160 P HA -0.198 nan 4.420 nan 0.000 0.216 160 P C 1.405 178.524 177.300 -0.301 0.000 1.150 160 P CA 1.349 64.393 63.100 -0.095 0.000 0.837 160 P CB 0.010 31.690 31.700 -0.035 0.000 0.786 161 K N -0.308 119.729 120.400 -0.605 0.000 2.057 161 K HA -0.134 4.186 4.320 0.001 0.000 0.207 161 K C 1.811 178.036 176.600 -0.625 0.000 1.049 161 K CA 2.218 57.743 56.287 -1.271 0.000 0.931 161 K CB -0.418 31.480 32.500 -1.003 0.000 0.714 161 K HN 0.215 nan 8.250 nan 0.000 0.440 162 T N -2.867 111.500 114.554 -0.312 0.000 3.035 162 T HA -0.039 4.311 4.350 0.001 0.000 0.259 162 T C 1.893 176.539 174.700 -0.090 0.000 1.078 162 T CA 1.107 63.109 62.100 -0.164 0.000 1.132 162 T CB -0.112 68.693 68.868 -0.106 0.000 0.900 162 T HN 0.347 nan 8.240 nan 0.000 0.480 163 T N -1.947 112.564 114.554 -0.072 0.000 3.037 163 T HA 0.404 4.754 4.350 0.001 0.000 0.252 163 T C 2.039 176.769 174.700 0.050 0.000 1.073 163 T CA 0.764 62.859 62.100 -0.009 0.000 1.091 163 T CB -0.629 68.239 68.868 0.001 0.000 0.935 163 T HN 0.886 nan 8.240 nan 0.000 0.488 164 G N 1.853 110.705 108.800 0.087 0.000 2.187 164 G HA2 -0.241 3.720 3.960 0.001 0.000 0.261 164 G HA3 -0.241 3.720 3.960 0.001 0.000 0.261 164 G C -0.024 175.043 174.900 0.279 0.000 1.000 164 G CA 0.484 45.782 45.100 0.329 0.000 0.718 164 G HN 0.656 nan 8.290 nan 0.000 0.519 165 K N 0.539 121.024 120.400 0.141 0.000 2.267 165 K HA 0.341 4.662 4.320 0.001 0.000 0.246 165 K C -0.356 176.302 176.600 0.096 0.000 0.954 165 K CA -0.985 55.372 56.287 0.117 0.000 0.824 165 K CB 1.282 33.824 32.500 0.071 0.000 1.167 165 K HN 0.108 nan 8.250 nan 0.000 0.431 166 D N 2.348 122.804 120.400 0.093 0.000 2.525 166 D HA -0.014 4.627 4.640 0.001 0.000 0.235 166 D C 0.357 176.697 176.300 0.067 0.000 1.137 166 D CA 0.881 54.929 54.000 0.080 0.000 0.868 166 D CB 0.648 41.496 40.800 0.080 0.000 1.180 166 D HN 0.531 nan 8.370 nan 0.000 0.465 167 T N -1.029 113.565 114.554 0.067 0.000 2.916 167 T HA 0.606 4.957 4.350 0.001 0.000 0.292 167 T C -0.784 173.927 174.700 0.019 0.000 1.055 167 T CA -1.071 61.057 62.100 0.046 0.000 1.009 167 T CB 1.738 70.635 68.868 0.048 0.000 1.118 167 T HN 0.169 nan 8.240 nan 0.000 0.497 168 L N 2.517 123.718 121.223 -0.035 0.000 2.406 168 L HA 0.634 4.975 4.340 0.001 0.000 0.272 168 L C 0.432 177.290 176.870 -0.019 0.000 0.980 168 L CA -0.098 54.647 54.840 -0.157 0.000 0.831 168 L CB 1.880 43.744 42.059 -0.325 0.000 1.253 168 L HN 1.143 nan 8.230 nan 0.000 0.406 169 T N 0.754 115.323 114.554 0.026 0.000 2.766 169 T HA 0.308 4.659 4.350 0.001 0.000 0.295 169 T C 0.336 175.135 174.700 0.164 0.000 1.024 169 T CA -0.596 61.573 62.100 0.115 0.000 1.018 169 T CB 0.487 69.467 68.868 0.186 0.000 1.002 169 T HN 0.601 nan 8.240 nan 0.000 0.532 170 E N 2.438 122.730 120.200 0.154 0.000 2.383 170 E HA 0.226 4.577 4.350 0.001 0.000 0.264 170 E C -1.920 174.780 176.600 0.167 0.000 1.050 170 E CA -1.887 54.589 56.400 0.127 0.000 0.896 170 E CB 0.475 30.220 29.700 0.074 0.000 0.982 170 E HN 0.565 nan 8.360 nan 0.000 0.424 171 P HA 0.004 nan 4.420 nan 0.000 0.269 171 P C -0.901 176.415 177.300 0.027 0.000 1.215 171 P CA 0.400 63.389 63.100 -0.185 0.000 0.780 171 P CB 0.216 31.667 31.700 -0.415 0.000 0.898 172 Y N -1.472 118.707 120.300 -0.203 0.000 2.656 172 Y HA 0.650 5.200 4.550 0.001 0.000 0.334 172 Y C -1.518 174.378 175.900 -0.006 0.000 1.179 172 Y CA -1.580 56.534 58.100 0.023 0.000 1.050 172 Y CB 0.441 38.944 38.460 0.072 0.000 1.308 172 Y HN 0.055 nan 8.280 nan 0.000 0.456 173 F N 2.047 122.271 119.950 0.456 0.000 2.399 173 F HA 0.547 5.075 4.527 0.001 0.000 0.334 173 F C -0.728 175.360 175.800 0.479 0.000 1.097 173 F CA -0.579 57.642 58.000 0.369 0.000 1.076 173 F CB 1.422 40.587 39.000 0.274 0.000 1.162 173 F HN 0.573 nan 8.300 nan 0.000 0.495 174 Y N 1.859 122.407 120.300 0.413 0.000 2.361 174 Y HA 0.280 4.831 4.550 0.001 0.000 0.328 174 Y C -0.220 175.828 175.900 0.247 0.000 1.044 174 Y CA -1.434 56.867 58.100 0.336 0.000 1.085 174 Y CB 1.006 39.693 38.460 0.378 0.000 1.194 174 Y HN 0.812 nan 8.280 nan 0.000 0.438 175 E N 4.292 124.292 120.200 -0.334 0.000 2.328 175 E HA -0.280 4.070 4.350 0.001 0.000 0.233 175 E C 1.092 177.694 176.600 0.003 0.000 1.219 175 E CA 1.085 57.341 56.400 -0.241 0.000 0.717 175 E CB -1.336 28.111 29.700 -0.421 0.000 1.210 175 E HN 1.327 nan 8.360 nan 0.000 0.381 176 G N -0.601 108.262 108.800 0.106 0.000 2.179 176 G HA2 -0.325 3.635 3.960 0.001 0.000 0.260 176 G HA3 -0.325 3.635 3.960 0.001 0.000 0.260 176 G C 0.280 175.362 174.900 0.302 0.000 0.977 176 G CA 0.341 45.533 45.100 0.152 0.000 0.641 176 G HN 0.395 nan 8.290 nan 0.000 0.533 177 I N 0.988 121.760 120.570 0.336 0.000 2.378 177 I HA 0.547 4.717 4.170 0.001 0.000 0.291 177 I C 0.528 176.820 176.117 0.291 0.000 0.992 177 I CA -1.197 60.291 61.300 0.314 0.000 1.154 177 I CB 1.101 39.235 38.000 0.223 0.000 1.315 177 I HN 0.012 nan 8.210 nan 0.000 0.448 181 S N 2.749 118.525 115.700 0.127 0.000 2.482 181 S HA 0.831 5.302 4.470 0.001 0.000 0.303 181 S C -1.605 173.034 174.600 0.066 0.000 1.091 181 S CA -0.288 58.042 58.200 0.216 0.000 1.057 181 S CB 1.122 64.512 63.200 0.317 0.000 1.031 181 S HN 0.566 nan 8.310 nan 0.000 0.485 182 Y N 2.315 122.688 120.300 0.121 0.000 2.341 182 Y HA 0.492 5.043 4.550 0.001 0.000 0.337 182 Y C 0.315 176.247 175.900 0.052 0.000 1.014 182 Y CA -0.669 57.468 58.100 0.062 0.000 1.111 182 Y CB 1.424 39.887 38.460 0.006 0.000 1.194 182 Y HN 0.542 nan 8.280 nan 0.000 0.462 183 D N 1.749 122.258 120.400 0.183 0.000 2.879 183 D HA 0.396 5.037 4.640 0.001 0.000 0.236 183 D C -1.238 175.102 176.300 0.068 0.000 1.171 183 D CA -0.540 53.534 54.000 0.122 0.000 0.868 183 D CB 2.408 43.325 40.800 0.196 0.000 1.598 183 D HN 0.344 nan 8.370 nan 0.000 0.497 184 S N 1.736 117.440 115.700 0.006 0.000 2.521 184 S HA 0.554 5.024 4.470 0.001 0.000 0.295 184 S C -2.603 171.959 174.600 -0.064 0.000 1.098 184 S CA -1.159 57.042 58.200 0.001 0.000 0.999 184 S CB 2.520 65.718 63.200 -0.003 0.000 1.034 184 S HN 0.297 nan 8.310 nan 0.000 0.483 185 P HA 0.315 nan 4.420 nan 0.000 0.275 185 P C -1.011 176.085 177.300 -0.340 0.000 1.228 185 P CA -0.289 62.686 63.100 -0.208 0.000 0.786 185 P CB 0.529 32.136 31.700 -0.154 0.000 0.927 186 I N 3.159 123.370 120.570 -0.599 0.000 2.312 186 I HA 0.275 4.446 4.170 0.001 0.000 0.290 186 I C -0.118 175.683 176.117 -0.527 0.000 1.008 186 I CA -0.558 60.486 61.300 -0.427 0.000 1.226 186 I CB 0.217 37.939 38.000 -0.463 0.000 1.371 186 I HN 0.146 nan 8.210 nan 0.000 0.468 187 F N 5.886 125.792 119.950 -0.072 0.000 2.426 187 F HA 0.478 5.006 4.527 0.001 0.000 0.348 187 F C 0.173 175.974 175.800 0.001 0.000 1.124 187 F CA -0.599 57.390 58.000 -0.018 0.000 1.008 187 F CB 1.361 40.378 39.000 0.027 0.000 1.139 187 F HN 0.242 nan 8.300 nan 0.000 0.452 188 K N 3.162 123.669 120.400 0.178 0.000 2.397 188 K HA 0.339 4.660 4.320 0.001 0.000 0.253 188 K C -0.334 176.342 176.600 0.126 0.000 0.932 188 K CA -0.858 55.505 56.287 0.126 0.000 0.795 188 K CB 1.432 33.988 32.500 0.092 0.000 1.159 188 K HN 0.607 nan 8.250 nan 0.000 0.424 189 N N 1.470 120.228 118.700 0.097 0.000 2.725 189 N HA -0.226 4.514 4.740 0.001 0.000 0.249 189 N C 0.581 176.148 175.510 0.096 0.000 1.103 189 N CA 1.223 54.320 53.050 0.078 0.000 0.707 189 N CB -1.333 37.194 38.487 0.066 0.000 1.043 189 N HN 1.133 nan 8.380 nan 0.000 0.553 190 G N -0.842 108.030 108.800 0.119 0.000 2.184 190 G HA2 -0.334 3.627 3.960 0.001 0.000 0.264 190 G HA3 -0.334 3.627 3.960 0.001 0.000 0.264 190 G C -0.187 174.846 174.900 0.222 0.000 0.975 190 G CA 0.927 46.090 45.100 0.103 0.000 0.642 190 G HN 0.599 nan 8.290 nan 0.000 0.536 191 E N -0.868 119.515 120.200 0.304 0.000 2.227 191 E HA 0.538 4.889 4.350 0.001 0.000 0.268 191 E C -0.530 176.313 176.600 0.405 0.000 0.907 191 E CA -1.234 55.382 56.400 0.361 0.000 0.786 191 E CB 1.489 31.317 29.700 0.214 0.000 1.191 191 E HN 0.159 nan 8.360 nan 0.000 0.411 192 F N 1.886 121.947 119.950 0.185 0.000 2.590 192 F HA 0.083 4.610 4.527 0.001 0.000 0.389 192 F C 0.633 176.359 175.800 -0.122 0.000 1.049 192 F CA 0.346 58.212 58.000 -0.224 0.000 1.199 192 F CB 0.565 39.438 39.000 -0.213 0.000 1.058 192 F HN 0.541 nan 8.300 nan 0.000 0.556 193 A N 4.211 126.546 122.820 -0.809 0.000 2.259 193 A HA 0.681 5.002 4.320 0.001 0.000 0.213 193 A C 0.885 178.005 177.584 -0.772 0.000 1.209 193 A CA 0.603 52.357 52.037 -0.472 0.000 0.910 193 A CB -0.388 18.535 19.000 -0.127 0.000 0.946 193 A HN 1.287 nan 8.150 nan 0.000 0.497 194 G N -0.891 106.929 108.800 -1.634 0.000 2.345 194 G HA2 0.421 4.382 3.960 0.001 0.000 0.285 194 G HA3 0.421 4.382 3.960 0.001 0.000 0.285 194 G C -1.205 173.001 174.900 -1.157 0.000 1.297 194 G CA -0.176 44.179 45.100 -1.241 0.000 0.875 194 G HN 0.985 nan 8.290 nan 0.000 0.506 195 I N -2.764 117.370 120.570 -0.727 0.000 2.934 195 I HA 0.938 5.109 4.170 0.001 0.000 0.306 195 I C -0.155 175.782 176.117 -0.301 0.000 1.110 195 I CA -1.422 59.627 61.300 -0.418 0.000 1.019 195 I CB 2.235 40.101 38.000 -0.224 0.000 1.227 195 I HN 1.302 nan 8.210 nan 0.000 0.434 196 A N 2.521 125.205 122.820 -0.225 0.000 2.365 196 A HA 0.974 5.294 4.320 0.001 0.000 0.318 196 A C -0.321 177.084 177.584 -0.298 0.000 1.091 196 A CA -0.329 51.566 52.037 -0.236 0.000 0.763 196 A CB 1.429 20.317 19.000 -0.187 0.000 1.248 196 A HN 1.238 nan 8.150 nan 0.000 0.442 197 G N -0.435 107.963 108.800 -0.669 0.000 2.690 197 G HA2 0.742 4.703 3.960 0.001 0.000 0.293 197 G HA3 0.742 4.703 3.960 0.001 0.000 0.293 197 G C -1.010 173.336 174.900 -0.924 0.000 1.399 197 G CA 0.053 44.635 45.100 -0.863 0.000 0.890 197 G HN 1.941 nan 8.290 nan 0.000 0.485 198 V N -1.725 118.006 119.914 -0.305 0.000 2.876 198 V HA 0.767 4.888 4.120 0.001 0.000 0.312 198 V C -1.493 174.755 176.094 0.257 0.000 1.085 198 V CA -1.210 61.065 62.300 -0.041 0.000 0.945 198 V CB 2.257 34.050 31.823 -0.050 0.000 1.017 198 V HN 0.502 nan 8.190 nan 0.000 0.428 199 D N 2.523 123.111 120.400 0.314 0.000 2.193 199 D HA 0.640 5.280 4.640 0.001 0.000 0.244 199 D C -0.639 175.775 176.300 0.190 0.000 1.064 199 D CA -0.040 54.132 54.000 0.287 0.000 0.845 199 D CB 2.052 43.039 40.800 0.312 0.000 1.148 199 D HN 0.554 nan 8.370 nan 0.000 0.464 200 V N 4.620 124.639 119.914 0.175 0.000 2.376 200 V HA 0.305 4.426 4.120 0.001 0.000 0.287 200 V C -2.231 173.926 176.094 0.105 0.000 1.015 200 V CA -1.700 60.700 62.300 0.166 0.000 0.834 200 V CB 1.758 33.756 31.823 0.292 0.000 1.001 200 V HN 0.341 nan 8.190 nan 0.000 0.428 201 P HA 0.294 nan 4.420 nan 0.000 0.271 201 P C 0.277 177.694 177.300 0.196 0.000 1.218 201 P CA -0.005 63.156 63.100 0.102 0.000 0.780 201 P CB 0.802 32.590 31.700 0.148 0.000 0.901 202 L N 1.481 122.750 121.223 0.077 0.000 2.857 202 L HA 0.190 4.531 4.340 0.001 0.000 0.249 202 L C 1.913 178.842 176.870 0.099 0.000 1.172 202 L CA 0.170 55.038 54.840 0.046 0.000 0.980 202 L CB -0.255 41.689 42.059 -0.192 0.000 1.299 202 L HN 0.421 nan 8.230 nan 0.000 0.535 203 E N 1.149 121.478 120.200 0.215 0.000 2.171 203 E HA -0.280 4.071 4.350 0.001 0.000 0.197 203 E C 2.033 178.736 176.600 0.173 0.000 0.997 203 E CA 2.102 58.625 56.400 0.206 0.000 0.810 203 E CB -0.046 29.779 29.700 0.209 0.000 0.738 203 E HN 0.678 nan 8.360 nan 0.000 0.467 204 Y N -1.226 119.180 120.300 0.177 0.000 2.333 204 Y HA -0.130 4.421 4.550 0.001 0.000 0.290 204 Y C 1.905 177.958 175.900 0.255 0.000 1.144 204 Y CA 0.810 59.019 58.100 0.181 0.000 1.228 204 Y CB -0.659 37.893 38.460 0.153 0.000 0.985 204 Y HN -0.152 nan 8.280 nan 0.000 0.542 205 V N 1.236 120.756 119.914 -0.656 0.000 2.295 205 V HA -0.299 3.821 4.120 0.001 0.000 0.246 205 V C 2.200 178.320 176.094 0.044 0.000 1.049 205 V CA 2.358 64.481 62.300 -0.295 0.000 1.024 205 V CB -0.824 30.789 31.823 -0.351 0.000 0.648 205 V HN 0.462 nan 8.190 nan 0.000 0.447 206 D N 0.004 120.441 120.400 0.062 0.000 2.097 206 D HA -0.181 4.459 4.640 0.001 0.000 0.195 206 D C 1.798 178.176 176.300 0.129 0.000 0.989 206 D CA 1.329 55.395 54.000 0.112 0.000 0.827 206 D CB -0.181 40.684 40.800 0.107 0.000 0.966 206 D HN 0.413 nan 8.370 nan 0.000 0.456 207 D N -0.362 120.123 120.400 0.141 0.000 2.116 207 D HA -0.143 4.497 4.640 0.001 0.000 0.193 207 D C 2.216 178.615 176.300 0.165 0.000 0.998 207 D CA 0.894 54.983 54.000 0.148 0.000 0.836 207 D CB -0.354 40.546 40.800 0.166 0.000 0.951 207 D HN 0.196 nan 8.370 nan 0.000 0.449 208 V N 1.002 121.052 119.914 0.226 0.000 2.331 208 V HA -0.079 4.041 4.120 0.001 0.000 0.242 208 V C 2.472 178.723 176.094 0.261 0.000 1.034 208 V CA 1.569 64.017 62.300 0.248 0.000 1.027 208 V CB -0.726 31.288 31.823 0.320 0.000 0.667 208 V HN 0.183 nan 8.190 nan 0.000 0.457 209 A N -0.524 122.497 122.820 0.335 0.000 1.930 209 A HA -0.164 4.157 4.320 0.001 0.000 0.217 209 A C 2.347 180.026 177.584 0.158 0.000 1.175 209 A CA 2.010 54.214 52.037 0.279 0.000 0.627 209 A CB -0.575 18.547 19.000 0.204 0.000 0.815 209 A HN 0.478 nan 8.150 nan 0.000 0.443 210 S N 0.142 115.923 115.700 0.134 0.000 2.555 210 S HA -0.048 4.423 4.470 0.001 0.000 0.230 210 S C 1.878 176.521 174.600 0.072 0.000 0.978 210 S CA 1.078 59.330 58.200 0.086 0.000 0.934 210 S CB -0.221 63.013 63.200 0.057 0.000 0.766 210 S HN 0.853 nan 8.310 nan 0.000 0.533 211 S N 0.383 116.136 115.700 0.088 0.000 2.535 211 S HA 0.283 4.753 4.470 0.001 0.000 0.214 211 S C 0.403 175.049 174.600 0.076 0.000 0.980 211 S CA -0.383 57.862 58.200 0.075 0.000 0.907 211 S CB -0.344 62.903 63.200 0.079 0.000 0.790 211 S HN 0.342 nan 8.310 nan 0.000 0.510 212 I N 3.280 123.896 120.570 0.076 0.000 2.471 212 I HA 0.306 4.476 4.170 0.001 0.000 0.286 212 I C 0.239 176.413 176.117 0.095 0.000 1.079 212 I CA -0.182 61.154 61.300 0.060 0.000 1.398 212 I CB 0.431 38.409 38.000 -0.036 0.000 1.403 212 I HN 0.058 nan 8.210 nan 0.000 0.530 213 R N 3.774 124.330 120.500 0.094 0.000 2.621 213 R HA 0.596 4.936 4.340 0.001 0.000 0.292 213 R C -0.681 175.663 176.300 0.074 0.000 0.969 213 R CA -0.750 55.410 56.100 0.100 0.000 0.887 213 R CB 2.036 32.385 30.300 0.080 0.000 1.180 213 R HN 0.529 nan 8.270 nan 0.000 0.450 214 T N 1.598 116.205 114.554 0.088 0.000 2.909 214 T HA 0.622 4.972 4.350 0.001 0.000 0.299 214 T C -0.190 174.561 174.700 0.085 0.000 1.073 214 T CA -0.131 61.962 62.100 -0.011 0.000 0.999 214 T CB 0.346 69.228 68.868 0.024 0.000 1.098 214 T HN 0.410 nan 8.240 nan 0.000 0.477 215 F N 1.703 121.671 119.950 0.031 0.000 2.169 215 F HA -0.299 4.228 4.527 0.001 0.000 0.314 215 F C 1.629 177.451 175.800 0.037 0.000 0.318 215 F CA 1.603 59.618 58.000 0.026 0.000 0.904 215 F CB -1.187 37.824 39.000 0.018 0.000 4.078 215 F HN 0.608 nan 8.300 nan 0.000 0.173 216 D N -1.048 119.512 120.400 0.267 0.000 2.269 216 D HA 0.091 4.732 4.640 0.001 0.000 0.220 216 D C 1.742 178.125 176.300 0.140 0.000 0.962 216 D CA 2.142 56.235 54.000 0.155 0.000 0.884 216 D CB -0.348 40.524 40.800 0.121 0.000 1.023 216 D HN 0.622 nan 8.370 nan 0.000 0.484 217 T N -2.243 112.411 114.554 0.167 0.000 3.209 217 T HA 0.379 4.730 4.350 0.001 0.000 0.295 217 T C 0.879 175.733 174.700 0.257 0.000 0.977 217 T CA -0.466 61.735 62.100 0.169 0.000 0.922 217 T CB 0.543 69.495 68.868 0.140 0.000 1.152 217 T HN 0.018 nan 8.240 nan 0.000 0.527 218 G N 1.358 110.309 108.800 0.252 0.000 2.544 218 G HA2 0.523 4.484 3.960 0.001 0.000 0.242 218 G HA3 0.523 4.484 3.960 0.001 0.000 0.242 218 G C -0.669 174.393 174.900 0.270 0.000 1.247 218 G CA -0.548 44.694 45.100 0.238 0.000 0.840 218 G HN 0.678 nan 8.290 nan 0.000 0.578 219 Y N -1.674 118.679 120.300 0.088 0.000 2.900 219 Y HA 0.819 5.369 4.550 0.001 0.000 0.318 219 Y C -0.253 175.647 175.900 0.000 0.000 1.457 219 Y CA -1.268 56.857 58.100 0.042 0.000 1.082 219 Y CB 0.976 39.447 38.460 0.019 0.000 1.419 219 Y HN 0.961 nan 8.280 nan 0.000 0.459 220 A N 0.663 123.549 122.820 0.110 0.000 2.587 220 A HA 0.875 5.196 4.320 0.001 0.000 0.293 220 A C -1.715 175.833 177.584 -0.060 0.000 1.087 220 A CA -0.515 51.370 52.037 -0.252 0.000 0.692 220 A CB 1.434 20.291 19.000 -0.238 0.000 1.291 220 A HN 1.301 nan 8.150 nan 0.000 0.407 224 S N 0.865 116.244 115.700 -0.535 0.000 2.652 224 S HA 0.333 4.804 4.470 0.001 0.000 0.267 224 S C 0.901 175.195 174.600 -0.510 0.000 1.201 224 S CA 0.670 58.217 58.200 -1.088 0.000 0.996 224 S CB 0.691 63.357 63.200 -0.891 0.000 1.054 224 S HN 1.431 nan 8.310 nan 0.000 0.561 225 N N 0.525 119.012 118.700 -0.354 0.000 2.223 225 N HA -0.117 4.624 4.740 0.001 0.000 0.185 225 N C 1.455 176.920 175.510 -0.075 0.000 1.016 225 N CA 1.817 54.852 53.050 -0.026 0.000 0.863 225 N CB -0.510 38.054 38.487 0.129 0.000 0.983 225 N HN 0.829 nan 8.380 nan 0.000 0.429 226 T N -4.064 110.421 114.554 -0.116 0.000 3.188 226 T HA 0.371 4.721 4.350 0.001 0.000 0.250 226 T C 1.170 175.795 174.700 -0.125 0.000 1.077 226 T CA 0.132 62.178 62.100 -0.090 0.000 0.967 226 T CB -0.113 68.721 68.868 -0.057 0.000 1.006 226 T HN 0.263 nan 8.240 nan 0.000 0.552 227 G N 1.509 110.200 108.800 -0.182 0.000 2.157 227 G HA2 -0.187 3.774 3.960 0.001 0.000 0.248 227 G HA3 -0.187 3.774 3.960 0.001 0.000 0.248 227 G C -0.002 174.735 174.900 -0.271 0.000 0.979 227 G CA -0.189 44.776 45.100 -0.226 0.000 0.650 227 G HN 0.557 nan 8.290 nan 0.000 0.529 228 I N 1.208 121.657 120.570 -0.201 0.000 2.496 228 I HA 0.316 4.487 4.170 0.001 0.000 0.285 228 I C 1.062 177.114 176.117 -0.108 0.000 1.080 228 I CA -0.828 60.408 61.300 -0.106 0.000 1.404 228 I CB -0.181 37.813 38.000 -0.010 0.000 1.403 228 I HN 0.002 nan 8.210 nan 0.000 0.539 229 F N 5.845 125.806 119.950 0.018 0.000 2.578 229 F HA 0.006 4.534 4.527 0.001 0.000 0.376 229 F C 1.400 177.261 175.800 0.101 0.000 1.085 229 F CA 0.218 58.255 58.000 0.061 0.000 1.260 229 F CB 0.277 39.319 39.000 0.070 0.000 1.095 229 F HN 0.345 nan 8.300 nan 0.000 0.573 230 L N 1.992 123.384 121.223 0.282 0.000 2.590 230 L HA 0.175 4.516 4.340 0.001 0.000 0.227 230 L C 0.338 177.375 176.870 0.278 0.000 1.099 230 L CA 0.115 55.154 54.840 0.331 0.000 0.872 230 L CB -0.291 41.873 42.059 0.177 0.000 1.088 230 L HN 0.690 nan 8.230 nan 0.000 0.479 231 S N -1.931 113.952 115.700 0.305 0.000 2.588 231 S HA 0.548 5.019 4.470 0.001 0.000 0.269 231 S C -1.248 173.561 174.600 0.349 0.000 1.157 231 S CA -0.744 57.607 58.200 0.250 0.000 0.824 231 S CB 2.724 66.041 63.200 0.195 0.000 1.126 231 S HN 0.150 nan 8.310 nan 0.000 0.464 232 H N 0.238 119.362 119.070 0.091 0.000 3.140 232 H HA 0.308 4.865 4.556 0.001 0.000 0.336 232 H C -3.023 172.262 175.328 -0.071 0.000 1.142 232 H CA -1.133 54.915 56.048 -0.001 0.000 1.308 232 H CB 2.303 31.914 29.762 -0.251 0.000 1.970 232 H HN 0.402 nan 8.280 nan 0.000 0.521 233 P HA -0.059 nan 4.420 nan 0.000 0.219 233 P C 1.065 178.283 177.300 -0.137 0.000 1.150 233 P CA 1.982 64.967 63.100 -0.193 0.000 0.814 233 P CB 0.418 31.939 31.700 -0.299 0.000 0.787 234 T N -6.560 107.946 114.554 -0.080 0.000 2.989 234 T HA 0.127 4.478 4.350 0.001 0.000 0.250 234 T C 0.925 175.482 174.700 -0.239 0.000 0.981 234 T CA -0.074 61.949 62.100 -0.129 0.000 0.980 234 T CB -0.346 68.411 68.868 -0.186 0.000 1.133 234 T HN -0.132 nan 8.240 nan 0.000 0.489 235 Q N 1.919 121.494 119.800 -0.375 0.000 2.810 235 Q HA 0.320 4.661 4.340 0.001 0.000 0.236 235 Q C 0.528 176.194 176.000 -0.558 0.000 1.278 235 Q CA -0.250 55.000 55.803 -0.922 0.000 1.065 235 Q CB 1.065 28.387 28.738 -2.360 0.000 1.364 235 Q HN 0.333 nan 8.270 nan 0.000 0.570 236 K N 1.089 121.312 120.400 -0.296 0.000 2.209 236 K HA -0.125 4.196 4.320 0.001 0.000 0.204 236 K C 1.287 177.808 176.600 -0.131 0.000 1.048 236 K CA 0.791 56.985 56.287 -0.155 0.000 0.940 236 K CB -0.000 32.442 32.500 -0.096 0.000 0.729 236 K HN 0.495 nan 8.250 nan 0.000 0.451 237 N N -0.095 118.503 118.700 -0.170 0.000 2.519 237 N HA -0.176 4.565 4.740 0.001 0.000 0.186 237 N C 1.175 176.733 175.510 0.080 0.000 1.062 237 N CA 0.802 53.810 53.050 -0.071 0.000 0.910 237 N CB -0.406 38.035 38.487 -0.076 0.000 0.958 237 N HN 0.213 nan 8.380 nan 0.000 0.445 238 W N 1.344 122.486 121.300 -0.262 0.000 2.518 238 W HA 0.368 5.028 4.660 0.001 0.000 0.273 238 W C 0.639 177.077 176.519 -0.135 0.000 1.247 238 W CA -0.971 56.198 57.345 -0.293 0.000 1.288 238 W CB -0.506 28.538 29.460 -0.693 0.000 1.107 238 W HN -0.075 nan 8.180 nan 0.000 0.586 239 I N 1.541 122.160 120.570 0.082 0.000 2.742 239 I HA 0.054 4.224 4.170 0.001 0.000 0.287 239 I C 1.661 177.676 176.117 -0.169 0.000 1.186 239 I CA 1.434 62.710 61.300 -0.040 0.000 1.417 239 I CB -0.389 37.526 38.000 -0.142 0.000 1.377 239 I HN 0.309 nan 8.210 nan 0.000 0.556 240 G N 4.415 113.100 108.800 -0.192 0.000 2.168 240 G HA2 -0.248 3.713 3.960 0.001 0.000 0.263 240 G HA3 -0.248 3.713 3.960 0.001 0.000 0.263 240 G C 0.747 175.788 174.900 0.235 0.000 0.977 240 G CA 0.367 45.456 45.100 -0.018 0.000 0.659 240 G HN 0.672 nan 8.290 nan 0.000 0.533 241 E N -0.908 119.395 120.200 0.172 0.000 2.406 241 E HA 0.159 4.510 4.350 0.001 0.000 0.204 241 E C 1.027 177.666 176.600 0.064 0.000 0.820 241 E CA 0.522 56.997 56.400 0.124 0.000 1.136 241 E CB 0.476 30.227 29.700 0.084 0.000 1.129 241 E HN 0.528 nan 8.360 nan 0.000 0.530 242 K N 0.800 121.243 120.400 0.073 0.000 2.203 242 K HA 0.419 4.740 4.320 0.001 0.000 0.251 242 K C -0.620 176.067 176.600 0.144 0.000 0.944 242 K CA -0.338 55.937 56.287 -0.019 0.000 0.829 242 K CB 2.004 34.290 32.500 -0.357 0.000 1.125 242 K HN -0.063 nan 8.250 nan 0.000 0.430 243 S N 2.901 118.631 115.700 0.049 0.000 2.568 243 S HA 0.312 4.783 4.470 0.001 0.000 0.302 243 S C 1.173 175.815 174.600 0.069 0.000 1.082 243 S CA -0.831 57.366 58.200 -0.005 0.000 1.009 243 S CB 0.897 64.074 63.200 -0.038 0.000 1.069 243 S HN 0.727 nan 8.310 nan 0.000 0.500 244 L N 2.812 123.963 121.223 -0.119 0.000 2.081 244 L HA -0.129 4.211 4.340 0.001 0.000 0.212 244 L C 2.617 179.529 176.870 0.070 0.000 1.080 244 L CA 1.770 56.555 54.840 -0.091 0.000 0.754 244 L CB -0.702 41.195 42.059 -0.269 0.000 0.893 244 L HN 0.875 nan 8.230 nan 0.000 0.433 245 S N -1.861 113.840 115.700 0.003 0.000 2.547 245 S HA -0.125 4.346 4.470 0.001 0.000 0.235 245 S C 1.257 175.881 174.600 0.041 0.000 0.980 245 S CA 0.803 59.006 58.200 0.006 0.000 0.941 245 S CB -0.299 62.883 63.200 -0.030 0.000 0.763 245 S HN 0.394 nan 8.310 nan 0.000 0.532 246 D N 0.520 120.961 120.400 0.068 0.000 2.355 246 D HA 0.209 4.849 4.640 0.001 0.000 0.218 246 D C -0.339 175.909 176.300 -0.087 0.000 1.004 246 D CA 0.138 54.112 54.000 -0.043 0.000 0.880 246 D CB -0.114 40.586 40.800 -0.166 0.000 0.911 246 D HN 0.441 nan 8.370 nan 0.000 0.528 247 F N 1.441 121.328 119.950 -0.106 0.000 2.396 247 F HA 0.105 4.633 4.527 0.001 0.000 0.343 247 F C 1.113 176.881 175.800 -0.053 0.000 1.104 247 F CA -0.611 57.339 58.000 -0.084 0.000 1.161 247 F CB 0.962 39.927 39.000 -0.059 0.000 1.146 247 F HN -0.317 nan 8.300 nan 0.000 0.522 248 D N 3.959 124.406 120.400 0.077 0.000 2.845 248 D HA 0.204 4.845 4.640 0.001 0.000 0.235 248 D C -0.765 175.582 176.300 0.078 0.000 1.158 248 D CA 0.419 54.448 54.000 0.048 0.000 0.990 248 D CB 0.393 41.198 40.800 0.008 0.000 1.094 248 D HN 0.039 nan 8.370 nan 0.000 0.486 249 V N 1.357 121.331 119.914 0.100 0.000 2.610 249 V HA 0.001 4.122 4.120 0.001 0.000 0.298 249 V C 1.141 177.263 176.094 0.047 0.000 1.067 249 V CA -0.761 61.588 62.300 0.081 0.000 0.894 249 V CB 2.307 34.197 31.823 0.112 0.000 1.015 249 V HN 0.019 nan 8.190 nan 0.000 0.432 250 E N 3.562 123.779 120.200 0.029 0.000 2.070 250 E HA -0.239 4.112 4.350 0.001 0.000 0.197 250 E C 1.619 178.220 176.600 0.002 0.000 1.004 250 E CA 2.409 58.817 56.400 0.013 0.000 0.805 250 E CB 0.212 29.918 29.700 0.011 0.000 0.744 250 E HN 0.789 nan 8.360 nan 0.000 0.451 251 E N -0.094 120.109 120.200 0.005 0.000 2.110 251 E HA -0.113 4.237 4.350 0.001 0.000 0.193 251 E C 2.112 178.691 176.600 -0.034 0.000 0.988 251 E CA 1.312 57.709 56.400 -0.005 0.000 0.804 251 E CB -0.180 29.524 29.700 0.007 0.000 0.745 251 E HN 0.427 nan 8.360 nan 0.000 0.458 252 I N 0.544 121.090 120.570 -0.040 0.000 2.353 252 I HA -0.229 3.942 4.170 0.001 0.000 0.248 252 I C 1.983 178.038 176.117 -0.104 0.000 1.119 252 I CA 0.924 62.164 61.300 -0.101 0.000 1.417 252 I CB -0.184 37.728 38.000 -0.146 0.000 1.078 252 I HN 0.034 nan 8.210 nan 0.000 0.421 253 K N 0.800 121.172 120.400 -0.047 0.000 2.063 253 K HA -0.179 4.142 4.320 0.001 0.000 0.208 253 K C 1.858 178.414 176.600 -0.074 0.000 1.048 253 K CA 1.461 57.719 56.287 -0.048 0.000 0.928 253 K CB -0.236 32.254 32.500 -0.016 0.000 0.713 253 K HN 0.301 nan 8.250 nan 0.000 0.442 254 N N 0.870 119.530 118.700 -0.066 0.000 2.166 254 N HA -0.134 4.607 4.740 0.001 0.000 0.186 254 N C 1.705 177.137 175.510 -0.130 0.000 1.019 254 N CA 1.348 54.359 53.050 -0.065 0.000 0.856 254 N CB -0.353 38.116 38.487 -0.029 0.000 0.993 254 N HN 0.189 nan 8.380 nan 0.000 0.426 255 A N 0.991 123.680 122.820 -0.217 0.000 1.877 255 A HA 0.036 4.357 4.320 0.001 0.000 0.216 255 A C 2.351 179.628 177.584 -0.512 0.000 1.186 255 A CA 1.936 53.634 52.037 -0.565 0.000 0.620 255 A CB -0.856 17.781 19.000 -0.606 0.000 0.822 255 A HN 0.311 nan 8.150 nan 0.000 0.443 256 A N -0.700 121.937 122.820 -0.305 0.000 1.930 256 A HA -0.034 4.286 4.320 0.001 0.000 0.217 256 A C 2.416 179.900 177.584 -0.166 0.000 1.175 256 A CA 1.966 53.863 52.037 -0.233 0.000 0.627 256 A CB -0.746 18.156 19.000 -0.164 0.000 0.815 256 A HN 0.442 nan 8.150 nan 0.000 0.443 257 S N 0.148 115.771 115.700 -0.129 0.000 2.368 257 S HA -0.138 4.333 4.470 0.001 0.000 0.224 257 S C 1.619 176.183 174.600 -0.059 0.000 1.029 257 S CA 1.385 59.540 58.200 -0.074 0.000 0.988 257 S CB -0.394 62.777 63.200 -0.049 0.000 0.838 257 S HN 0.604 nan 8.310 nan 0.000 0.462 258 D N 1.512 121.866 120.400 -0.076 0.000 2.097 258 D HA -0.037 4.604 4.640 0.001 0.000 0.195 258 D C 1.829 178.136 176.300 0.012 0.000 0.989 258 D CA 0.843 54.847 54.000 0.007 0.000 0.827 258 D CB -0.431 40.437 40.800 0.114 0.000 0.966 258 D HN 0.321 nan 8.370 nan 0.000 0.456 259 I N 0.450 120.955 120.570 -0.109 0.000 2.194 259 I HA -0.299 3.871 4.170 0.001 0.000 0.246 259 I C 2.413 178.530 176.117 -0.001 0.000 1.093 259 I CA 0.891 62.164 61.300 -0.044 0.000 1.355 259 I CB -0.108 37.799 38.000 -0.155 0.000 1.046 259 I HN -0.072 nan 8.210 nan 0.000 0.413 260 R N 1.553 122.036 120.500 -0.028 0.000 2.105 260 R HA -0.179 4.162 4.340 0.001 0.000 0.239 260 R C 1.699 178.014 176.300 0.025 0.000 1.135 260 R CA 1.646 57.743 56.100 -0.005 0.000 0.967 260 R CB -0.336 29.950 30.300 -0.022 0.000 0.861 260 R HN 0.417 nan 8.270 nan 0.000 0.442 261 E N -1.203 119.013 120.200 0.028 0.000 2.489 261 E HA 0.154 4.504 4.350 0.001 0.000 0.193 261 E C 0.371 177.007 176.600 0.061 0.000 1.057 261 E CA 0.372 56.796 56.400 0.041 0.000 0.866 261 E CB 0.370 30.091 29.700 0.035 0.000 0.916 261 E HN 0.548 nan 8.360 nan 0.000 0.500 262 G N 2.004 110.852 108.800 0.079 0.000 2.221 262 G HA2 -0.288 3.673 3.960 0.001 0.000 0.265 262 G HA3 -0.288 3.673 3.960 0.001 0.000 0.265 262 G C 0.051 175.018 174.900 0.111 0.000 1.041 262 G CA 0.089 45.249 45.100 0.100 0.000 0.807 262 G HN 0.237 nan 8.290 nan 0.000 0.502 263 I N 0.680 121.329 120.570 0.133 0.000 2.412 263 I HA 0.573 4.743 4.170 0.001 0.000 0.296 263 I C 1.136 177.393 176.117 0.233 0.000 0.987 263 I CA -0.524 60.863 61.300 0.146 0.000 1.180 263 I CB 1.780 39.857 38.000 0.128 0.000 1.340 263 I HN 0.152 nan 8.210 nan 0.000 0.455 264 G N 3.143 112.023 108.800 0.133 0.000 2.476 264 G HA2 0.720 4.680 3.960 0.001 0.000 0.286 264 G HA3 0.720 4.680 3.960 0.001 0.000 0.286 264 G C -0.245 174.532 174.900 -0.205 0.000 1.177 264 G CA -0.196 44.915 45.100 0.017 0.000 0.870 264 G HN 0.942 nan 8.290 nan 0.000 0.528 265 G N -0.367 108.013 108.800 -0.700 0.000 2.321 265 G HA2 0.609 4.569 3.960 0.001 0.000 0.296 265 G HA3 0.609 4.569 3.960 0.001 0.000 0.296 265 G C -1.511 172.851 174.900 -0.897 0.000 1.287 265 G CA -0.339 44.355 45.100 -0.676 0.000 0.846 265 G HN 1.518 nan 8.290 nan 0.000 0.508 266 H N -2.515 116.294 119.070 -0.436 0.000 2.996 266 H HA 0.792 5.349 4.556 0.001 0.000 0.368 266 H C -0.585 174.700 175.328 -0.073 0.000 1.185 266 H CA -0.858 54.991 56.048 -0.331 0.000 1.160 266 H CB 1.813 31.269 29.762 -0.510 0.000 1.820 266 H HN 1.189 nan 8.280 nan 0.000 0.547 267 V N -0.766 119.202 119.914 0.091 0.000 2.864 267 V HA 0.616 4.737 4.120 0.001 0.000 0.314 267 V C -0.489 175.621 176.094 0.026 0.000 1.073 267 V CA -0.952 61.384 62.300 0.060 0.000 0.956 267 V CB 2.060 33.930 31.823 0.077 0.000 1.023 267 V HN 0.932 nan 8.190 nan 0.000 0.435 268 E N 3.320 123.542 120.200 0.037 0.000 2.171 268 E HA 0.655 5.006 4.350 0.001 0.000 0.271 268 E C -1.292 175.321 176.600 0.022 0.000 0.916 268 E CA -0.560 55.856 56.400 0.026 0.000 0.774 268 E CB 2.715 32.451 29.700 0.061 0.000 1.128 268 E HN 0.689 nan 8.360 nan 0.000 0.403 269 I N 2.711 123.292 120.570 0.018 0.000 2.439 269 I HA 0.269 4.439 4.170 0.001 0.000 0.285 269 I C -0.246 175.892 176.117 0.035 0.000 1.021 269 I CA -0.744 60.574 61.300 0.029 0.000 1.091 269 I CB 1.669 39.691 38.000 0.036 0.000 1.242 269 I HN 0.217 nan 8.210 nan 0.000 0.439 270 K N 5.739 126.161 120.400 0.036 0.000 2.213 270 K HA 0.210 4.530 4.320 0.001 0.000 0.270 270 K C -0.692 175.933 176.600 0.043 0.000 1.002 270 K CA -0.530 55.779 56.287 0.035 0.000 0.868 270 K CB 1.335 33.853 32.500 0.030 0.000 1.093 270 K HN 0.538 nan 8.250 nan 0.000 0.454 271 D N 6.197 126.625 120.400 0.047 0.000 2.316 271 D HA 0.096 4.737 4.640 0.001 0.000 0.245 271 D C -1.604 174.722 176.300 0.043 0.000 1.171 271 D CA -1.975 52.058 54.000 0.055 0.000 0.856 271 D CB 1.628 42.466 40.800 0.063 0.000 1.090 271 D HN 0.394 nan 8.370 nan 0.000 0.476 272 P HA 0.031 nan 4.420 nan 0.000 0.241 272 P C 1.506 178.824 177.300 0.029 0.000 1.191 272 P CA 0.299 63.418 63.100 0.032 0.000 0.771 272 P CB 0.508 32.225 31.700 0.029 0.000 0.929 273 I N 0.423 121.013 120.570 0.034 0.000 2.400 273 I HA -0.102 4.068 4.170 0.001 0.000 0.248 273 I C 2.294 178.428 176.117 0.028 0.000 1.109 273 I CA 1.957 63.275 61.300 0.030 0.000 1.425 273 I CB -0.870 37.149 38.000 0.032 0.000 1.094 273 I HN 0.034 nan 8.210 nan 0.000 0.425 274 T N -2.899 111.675 114.554 0.033 0.000 3.022 274 T HA 0.321 4.671 4.350 0.001 0.000 0.250 274 T C 1.696 176.412 174.700 0.027 0.000 1.060 274 T CA 0.470 62.589 62.100 0.031 0.000 1.013 274 T CB 0.603 69.494 68.868 0.037 0.000 0.982 274 T HN 0.457 nan 8.240 nan 0.000 0.508 275 G N 1.768 110.585 108.800 0.028 0.000 2.212 275 G HA2 -0.285 3.675 3.960 0.001 0.000 0.266 275 G HA3 -0.285 3.675 3.960 0.001 0.000 0.266 275 G C 0.051 174.966 174.900 0.025 0.000 0.978 275 G CA 0.473 45.588 45.100 0.025 0.000 0.632 275 G HN 0.688 nan 8.290 nan 0.000 0.537 276 K N 0.778 121.195 120.400 0.029 0.000 2.154 276 K HA 0.543 4.863 4.320 0.001 0.000 0.264 276 K C -0.084 176.533 176.600 0.028 0.000 1.008 276 K CA 0.003 56.305 56.287 0.026 0.000 0.937 276 K CB 0.950 33.468 32.500 0.030 0.000 1.002 276 K HN 0.088 nan 8.250 nan 0.000 0.469 277 T N 1.517 116.081 114.554 0.017 0.000 2.824 277 T HA 0.382 4.733 4.350 0.001 0.000 0.280 277 T C -0.509 174.192 174.700 0.002 0.000 0.995 277 T CA -0.851 61.258 62.100 0.014 0.000 1.009 277 T CB 1.103 69.978 68.868 0.012 0.000 0.955 277 T HN 0.410 nan 8.240 nan 0.000 0.452 278 V N 1.563 121.481 119.914 0.007 0.000 2.715 278 V HA 0.786 4.907 4.120 0.001 0.000 0.310 278 V C -0.463 175.601 176.094 -0.049 0.000 1.054 278 V CA -1.029 61.266 62.300 -0.009 0.000 0.928 278 V CB 1.267 33.112 31.823 0.036 0.000 1.007 278 V HN 0.825 nan 8.190 nan 0.000 0.437 282 Y N 0.099 120.511 120.300 0.186 0.000 2.425 282 Y HA 0.918 5.468 4.550 0.001 0.000 0.344 282 Y C -0.914 175.076 175.900 0.150 0.000 0.969 282 Y CA -1.003 57.149 58.100 0.086 0.000 1.052 282 Y CB 1.906 40.364 38.460 -0.004 0.000 1.215 282 Y HN 0.378 nan 8.280 nan 0.000 0.451 283 E N 3.819 124.182 120.200 0.272 0.000 2.292 283 E HA 0.345 4.696 4.350 0.001 0.000 0.272 283 E C -3.036 173.707 176.600 0.239 0.000 0.881 283 E CA -2.245 54.282 56.400 0.212 0.000 0.754 283 E CB 2.810 32.623 29.700 0.189 0.000 1.201 283 E HN 0.440 nan 8.360 nan 0.000 0.425 284 P HA 0.119 nan 4.420 nan 0.000 0.275 284 P C -0.115 177.293 177.300 0.180 0.000 1.228 284 P CA -0.384 62.830 63.100 0.189 0.000 0.786 284 P CB 0.840 32.631 31.700 0.152 0.000 0.927 285 V N 4.798 124.831 119.914 0.198 0.000 2.348 285 V HA 0.094 4.215 4.120 0.001 0.000 0.270 285 V C 2.029 178.189 176.094 0.110 0.000 1.037 285 V CA -0.083 62.321 62.300 0.173 0.000 0.872 285 V CB 0.574 32.530 31.823 0.222 0.000 1.002 285 V HN 0.648 nan 8.190 nan 0.000 0.464 286 K N 3.107 123.558 120.400 0.084 0.000 2.074 286 K HA -0.127 4.194 4.320 0.001 0.000 0.209 286 K C 0.819 177.436 176.600 0.028 0.000 1.048 286 K CA 1.312 57.634 56.287 0.058 0.000 0.926 286 K CB 0.021 32.550 32.500 0.050 0.000 0.713 286 K HN 0.681 nan 8.250 nan 0.000 0.444 287 T N 0.436 114.991 114.554 0.001 0.000 2.743 287 T HA 0.262 4.612 4.350 0.001 0.000 0.290 287 T C 0.562 175.149 174.700 -0.189 0.000 0.908 287 T CA 0.418 62.491 62.100 -0.044 0.000 1.092 287 T CB 0.891 69.759 68.868 -0.000 0.000 0.882 287 T HN 0.564 nan 8.240 nan 0.000 0.531 288 G N 3.897 112.623 108.800 -0.123 0.000 2.199 288 G HA2 -0.266 3.695 3.960 0.001 0.000 0.254 288 G HA3 -0.266 3.695 3.960 0.001 0.000 0.254 288 G C 0.150 175.117 174.900 0.113 0.000 0.982 288 G CA -0.060 44.965 45.100 -0.125 0.000 0.632 288 G HN 0.759 nan 8.290 nan 0.000 0.529 289 D N -0.737 119.729 120.400 0.110 0.000 2.686 289 D HA -0.139 4.502 4.640 0.001 0.000 0.235 289 D C 0.700 177.217 176.300 0.361 0.000 1.160 289 D CA 1.220 55.336 54.000 0.192 0.000 0.645 289 D CB -1.178 39.708 40.800 0.143 0.000 1.039 289 D HN 0.367 nan 8.370 nan 0.000 0.423 290 F N 0.230 120.209 119.950 0.048 0.000 2.331 290 F HA 0.446 4.974 4.527 0.001 0.000 0.293 290 F C 1.421 177.256 175.800 0.058 0.000 1.277 290 F CA -0.916 57.106 58.000 0.037 0.000 1.204 290 F CB 0.525 39.546 39.000 0.036 0.000 1.374 290 F HN -0.131 nan 8.300 nan 0.000 0.520 291 S N -0.191 115.644 115.700 0.223 0.000 2.540 291 S HA 0.514 4.984 4.470 0.001 0.000 0.275 291 S C -1.571 173.113 174.600 0.140 0.000 1.123 291 S CA -0.543 57.763 58.200 0.177 0.000 0.907 291 S CB 0.614 63.879 63.200 0.107 0.000 1.081 291 S HN 0.344 nan 8.310 nan 0.000 0.476 292 F N 4.950 124.926 119.950 0.044 0.000 2.420 292 F HA 0.739 5.267 4.527 0.001 0.000 0.342 292 F C -0.862 174.898 175.800 -0.066 0.000 1.113 292 F CA -0.354 57.627 58.000 -0.033 0.000 1.059 292 F CB 1.141 40.185 39.000 0.074 0.000 1.128 292 F HN 0.331 nan 8.300 nan 0.000 0.475 293 V N 7.555 126.904 119.914 -0.941 0.000 2.487 293 V HA 0.402 4.523 4.120 0.001 0.000 0.298 293 V C -0.381 175.155 176.094 -0.930 0.000 1.028 293 V CA -0.860 60.970 62.300 -0.783 0.000 0.860 293 V CB 1.622 32.773 31.823 -1.120 0.000 0.991 293 V HN 0.674 nan 8.190 nan 0.000 0.427 294 L N 4.808 125.820 121.223 -0.352 0.000 2.307 294 L HA 0.651 4.991 4.340 0.001 0.000 0.284 294 L C -0.792 175.997 176.870 -0.134 0.000 1.023 294 L CA -0.748 53.968 54.840 -0.206 0.000 0.810 294 L CB 2.133 44.254 42.059 0.103 0.000 1.231 294 L HN 0.390 nan 8.230 nan 0.000 0.423 295 V N 4.661 124.372 119.914 -0.340 0.000 2.378 295 V HA 0.441 4.561 4.120 0.001 0.000 0.288 295 V C -0.287 175.701 176.094 -0.176 0.000 1.016 295 V CA -0.544 61.556 62.300 -0.333 0.000 0.840 295 V CB 1.971 33.359 31.823 -0.725 0.000 0.994 295 V HN 0.409 nan 8.190 nan 0.000 0.431 296 V N 7.165 127.082 119.914 0.005 0.000 2.531 296 V HA 0.423 4.544 4.120 0.001 0.000 0.301 296 V C -2.597 173.485 176.094 -0.020 0.000 1.034 296 V CA -2.189 60.146 62.300 0.058 0.000 0.865 296 V CB 2.399 34.319 31.823 0.161 0.000 0.995 296 V HN 0.677 nan 8.190 nan 0.000 0.424 297 P HA 0.176 nan 4.420 nan 0.000 0.271 297 P C 0.592 177.811 177.300 -0.135 0.000 1.233 297 P CA -0.100 62.975 63.100 -0.041 0.000 0.764 297 P CB 0.748 32.448 31.700 -0.000 0.000 0.825 298 K N 4.259 124.588 120.400 -0.118 0.000 2.063 298 K HA -0.239 4.082 4.320 0.001 0.000 0.208 298 K C 1.688 178.190 176.600 -0.164 0.000 1.048 298 K CA 1.592 57.781 56.287 -0.163 0.000 0.928 298 K CB -0.068 32.375 32.500 -0.095 0.000 0.713 298 K HN 0.454 nan 8.250 nan 0.000 0.442 299 E N 0.779 120.917 120.200 -0.102 0.000 2.153 299 E HA -0.161 4.189 4.350 0.001 0.000 0.194 299 E C -0.135 176.393 176.600 -0.119 0.000 0.988 299 E CA 0.739 57.090 56.400 -0.082 0.000 0.811 299 E CB 0.104 29.782 29.700 -0.038 0.000 0.746 299 E HN 0.410 nan 8.360 nan 0.000 0.466 302 L N 0.000 121.082 121.223 -0.235 0.000 2.949 302 L HA 0.000 4.341 4.340 0.001 0.000 0.249 302 L CA 0.000 54.785 54.840 -0.093 0.000 0.813 302 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502