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 2afh_1_A DATA FIRST_RESID 5 DATA SEQUENCE SREEVESLIQ EVLEVYPEKA RKDRNKHLAV NDPAVTQSKK CIISNKKSQP DATA SEQUENCE GLMTIRGCAY AGSKGVVWGP IKDMIHISHG PVGCGQYSRA GRRNYYIGTT DATA SEQUENCE GVNAFVTMNF TSDFQEKDIV FGGDKKLAKL IDEVETLFPL NKGISVQSEC DATA SEQUENCE PIGLIGDDIE SVSKVKGAEL SKTIVPVRCE GFRGVSQSLG HHIANDAVRD DATA SEQUENCE WVLGKRDEDT TFASTPYDVA IIGDYNIGGD AWSSRILLEE MGLRCVAQWS DATA SEQUENCE GDGSISEIEL TPKVKLNLVH CYRSMNYISR HMEEKYGIPW MEYNFFGPTK DATA SEQUENCE TIESLRAIAA KFDESIQKKC EEVIAKYKPE WEAVVAKYRP RLEGKRVMLY DATA SEQUENCE IGGLRPRHVI GAYEDLGMEV VGTGYEFAHN DDYDRTMKEM GDSTLLYDDV DATA SEQUENCE TGYEFEEFVK RIKPDLIGSG IKEKFIFQKM GIPFREMHSW DYSGPYHGFD DATA SEQUENCE GFAIFARDMD MTLNNPCWKK LQAPWE 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.590 174.600 -0.017 0.000 1.055 5 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 5 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 6 R N 3.093 123.583 120.500 -0.018 0.000 2.165 6 R HA -0.206 4.133 4.340 -0.002 0.000 0.254 6 R C 1.458 177.749 176.300 -0.014 0.000 1.153 6 R CA 2.741 58.829 56.100 -0.019 0.000 0.971 6 R CB -0.271 30.019 30.300 -0.016 0.000 0.878 6 R HN 0.833 nan 8.270 nan 0.000 0.449 7 E N 0.019 120.213 120.200 -0.009 0.000 2.051 7 E HA -0.209 4.139 4.350 -0.002 0.000 0.192 7 E C 1.985 178.583 176.600 -0.003 0.000 0.991 7 E CA 1.628 58.025 56.400 -0.004 0.000 0.799 7 E CB -0.122 29.577 29.700 -0.002 0.000 0.748 7 E HN 0.578 nan 8.360 nan 0.000 0.449 8 E N 0.644 120.841 120.200 -0.005 0.000 2.110 8 E HA -0.159 4.189 4.350 -0.002 0.000 0.193 8 E C 2.246 178.842 176.600 -0.007 0.000 0.988 8 E CA 1.188 57.586 56.400 -0.003 0.000 0.804 8 E CB 0.007 29.703 29.700 -0.006 0.000 0.745 8 E HN 0.089 nan 8.360 nan 0.000 0.458 9 V N 1.506 121.408 119.914 -0.020 0.000 2.323 9 V HA -0.220 3.898 4.120 -0.002 0.000 0.244 9 V C 2.015 178.093 176.094 -0.026 0.000 1.041 9 V CA 1.816 64.092 62.300 -0.039 0.000 1.025 9 V CB -0.518 31.270 31.823 -0.059 0.000 0.656 9 V HN 0.200 nan 8.190 nan 0.000 0.451 10 E N 0.337 120.529 120.200 -0.013 0.000 2.118 10 E HA -0.236 4.112 4.350 -0.002 0.000 0.195 10 E C 2.387 179.001 176.600 0.022 0.000 0.992 10 E CA 1.640 58.042 56.400 0.003 0.000 0.804 10 E CB -0.284 29.419 29.700 0.004 0.000 0.741 10 E HN 0.534 nan 8.360 nan 0.000 0.458 11 S N 0.586 116.298 115.700 0.020 0.000 2.383 11 S HA -0.129 4.340 4.470 -0.002 0.000 0.227 11 S C 1.977 176.606 174.600 0.049 0.000 1.026 11 S CA 0.700 58.919 58.200 0.031 0.000 0.981 11 S CB -0.119 63.094 63.200 0.022 0.000 0.818 11 S HN 0.212 nan 8.310 nan 0.000 0.472 12 L N 1.876 123.128 121.223 0.048 0.000 2.017 12 L HA 0.029 4.367 4.340 -0.002 0.000 0.208 12 L C 2.074 179.037 176.870 0.155 0.000 1.073 12 L CA 1.794 56.687 54.840 0.087 0.000 0.745 12 L CB -0.798 41.301 42.059 0.067 0.000 0.894 12 L HN 0.423 nan 8.230 nan 0.000 0.432 13 I N -0.572 120.075 120.570 0.129 0.000 2.118 13 I HA -0.338 3.830 4.170 -0.002 0.000 0.241 13 I C 2.563 178.790 176.117 0.184 0.000 1.070 13 I CA 1.290 62.711 61.300 0.201 0.000 1.327 13 I CB -0.504 37.562 38.000 0.110 0.000 1.034 13 I HN 0.401 nan 8.210 nan 0.000 0.405 14 Q N 0.578 120.449 119.800 0.119 0.000 2.084 14 Q HA -0.217 4.121 4.340 -0.002 0.000 0.202 14 Q C 2.028 178.082 176.000 0.091 0.000 0.978 14 Q CA 1.535 57.398 55.803 0.101 0.000 0.844 14 Q CB -0.409 28.371 28.738 0.070 0.000 0.898 14 Q HN 0.598 nan 8.270 nan 0.000 0.426 15 E N -0.034 120.216 120.200 0.084 0.000 2.058 15 E HA -0.133 4.215 4.350 -0.002 0.000 0.194 15 E C 2.160 178.800 176.600 0.066 0.000 0.997 15 E CA 1.300 57.739 56.400 0.065 0.000 0.801 15 E CB 0.007 29.742 29.700 0.057 0.000 0.746 15 E HN 0.078 nan 8.360 nan 0.000 0.450 16 V N 1.556 121.523 119.914 0.089 0.000 2.332 16 V HA -0.258 3.860 4.120 -0.002 0.000 0.248 16 V C 2.309 178.429 176.094 0.044 0.000 1.055 16 V CA 1.488 63.818 62.300 0.051 0.000 1.038 16 V CB -0.424 31.401 31.823 0.003 0.000 0.651 16 V HN 0.285 nan 8.190 nan 0.000 0.450 17 L N -0.326 120.949 121.223 0.086 0.000 2.265 17 L HA -0.190 4.149 4.340 -0.002 0.000 0.215 17 L C 2.462 179.338 176.870 0.009 0.000 1.117 17 L CA 1.273 56.172 54.840 0.098 0.000 0.782 17 L CB -0.671 41.525 42.059 0.228 0.000 0.914 17 L HN 0.427 nan 8.230 nan 0.000 0.441 18 E N -0.499 119.704 120.200 0.005 0.000 2.219 18 E HA -0.248 4.101 4.350 -0.002 0.000 0.198 18 E C 2.190 178.750 176.600 -0.067 0.000 0.998 18 E CA 1.205 57.602 56.400 -0.005 0.000 0.818 18 E CB -0.139 29.564 29.700 0.006 0.000 0.741 18 E HN 0.286 nan 8.360 nan 0.000 0.477 19 V N 0.612 120.405 119.914 -0.201 0.000 2.970 19 V HA -0.135 3.984 4.120 -0.002 0.000 0.260 19 V C 0.052 176.019 176.094 -0.211 0.000 1.100 19 V CA 0.736 62.864 62.300 -0.287 0.000 1.122 19 V CB -0.277 31.205 31.823 -0.568 0.000 0.721 19 V HN 0.097 nan 8.190 nan 0.000 0.483 20 Y N 1.096 121.357 120.300 -0.065 0.000 2.336 20 Y HA 0.447 4.995 4.550 -0.003 0.000 0.331 20 Y C -1.448 174.434 175.900 -0.029 0.000 1.211 20 Y CA -3.303 54.766 58.100 -0.051 0.000 1.346 20 Y CB -0.656 37.797 38.460 -0.011 0.000 1.271 20 Y HN 0.147 nan 8.280 nan 0.000 0.538 21 P HA 0.051 nan 4.420 nan 0.000 0.272 21 P C 0.628 177.973 177.300 0.074 0.000 1.240 21 P CA -0.195 62.949 63.100 0.073 0.000 0.791 21 P CB 0.830 32.554 31.700 0.040 0.000 0.978 22 E N 2.264 122.494 120.200 0.050 0.000 2.068 22 E HA -0.309 4.039 4.350 -0.002 0.000 0.207 22 E C 1.732 178.351 176.600 0.032 0.000 1.032 22 E CA 2.169 58.595 56.400 0.044 0.000 0.839 22 E CB -0.390 29.328 29.700 0.030 0.000 0.758 22 E HN 0.361 nan 8.360 nan 0.000 0.457 23 K N -0.669 119.739 120.400 0.013 0.000 2.044 23 K HA -0.190 4.129 4.320 -0.002 0.000 0.210 23 K C 2.075 178.659 176.600 -0.027 0.000 1.049 23 K CA 1.619 57.904 56.287 -0.003 0.000 0.927 23 K CB -0.386 32.108 32.500 -0.010 0.000 0.713 23 K HN 0.228 nan 8.250 nan 0.000 0.443 24 A N 1.233 124.015 122.820 -0.063 0.000 1.930 24 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 24 A C 2.145 179.620 177.584 -0.182 0.000 1.175 24 A CA 1.320 53.245 52.037 -0.186 0.000 0.627 24 A CB -0.519 18.295 19.000 -0.310 0.000 0.815 24 A HN 0.368 nan 8.150 nan 0.000 0.443 25 R N 0.037 120.536 120.500 -0.002 0.000 2.073 25 R HA -0.147 4.192 4.340 -0.002 0.000 0.234 25 R C 2.045 178.406 176.300 0.102 0.000 1.134 25 R CA 1.902 58.089 56.100 0.145 0.000 0.952 25 R CB -0.237 30.178 30.300 0.192 0.000 0.850 25 R HN 0.520 nan 8.270 nan 0.000 0.433 26 K N -0.100 120.338 120.400 0.063 0.000 2.097 26 K HA -0.177 4.141 4.320 -0.002 0.000 0.206 26 K C 1.772 178.410 176.600 0.064 0.000 1.049 26 K CA 1.785 58.108 56.287 0.059 0.000 0.933 26 K CB -0.189 32.335 32.500 0.041 0.000 0.717 26 K HN 0.250 nan 8.250 nan 0.000 0.442 27 D N 0.461 120.889 120.400 0.046 0.000 2.084 27 D HA -0.122 4.516 4.640 -0.002 0.000 0.196 27 D C 1.970 178.368 176.300 0.164 0.000 0.985 27 D CA 0.988 55.037 54.000 0.082 0.000 0.826 27 D CB 0.279 41.092 40.800 0.020 0.000 0.978 27 D HN -0.079 nan 8.370 nan 0.000 0.456 28 R N 0.642 121.182 120.500 0.066 0.000 2.120 28 R HA -0.115 4.223 4.340 -0.002 0.000 0.234 28 R C 2.052 178.490 176.300 0.229 0.000 1.123 28 R CA 0.670 56.845 56.100 0.125 0.000 0.975 28 R CB -1.452 28.859 30.300 0.020 0.000 0.866 28 R HN 0.496 nan 8.270 nan 0.000 0.446 29 N N 1.507 120.317 118.700 0.183 0.000 2.272 29 N HA -0.159 4.580 4.740 -0.002 0.000 0.185 29 N C 0.777 176.353 175.510 0.111 0.000 1.014 29 N CA 0.985 54.129 53.050 0.157 0.000 0.870 29 N CB 0.143 38.702 38.487 0.120 0.000 0.975 29 N HN 0.265 nan 8.380 nan 0.000 0.433 30 K N -0.811 119.646 120.400 0.095 0.000 2.418 30 K HA -0.028 4.290 4.320 -0.002 0.000 0.195 30 K C 0.406 176.895 176.600 -0.185 0.000 1.035 30 K CA 0.573 56.830 56.287 -0.051 0.000 1.003 30 K CB 0.102 32.528 32.500 -0.122 0.000 0.793 30 K HN 0.347 nan 8.250 nan 0.000 0.494 31 H N -0.342 118.744 119.070 0.026 0.000 2.594 31 H HA 0.271 4.825 4.556 -0.002 0.000 0.279 31 H C -0.554 174.814 175.328 0.066 0.000 1.042 31 H CA -0.043 56.019 56.048 0.023 0.000 1.177 31 H CB 0.311 30.112 29.762 0.065 0.000 1.524 31 H HN -0.093 nan 8.280 nan 0.000 0.537 32 L N 0.578 121.894 121.223 0.154 0.000 2.386 32 L HA 0.809 5.147 4.340 -0.002 0.000 0.271 32 L C -0.511 176.383 176.870 0.040 0.000 0.993 32 L CA -0.984 53.944 54.840 0.148 0.000 0.819 32 L CB 2.057 44.256 42.059 0.233 0.000 1.294 32 L HN 0.094 nan 8.230 nan 0.000 0.414 33 A N 2.384 125.200 122.820 -0.008 0.000 2.612 33 A HA 0.772 5.091 4.320 -0.002 0.000 0.293 33 A C -1.508 176.042 177.584 -0.057 0.000 1.075 33 A CA -0.508 51.505 52.037 -0.039 0.000 0.680 33 A CB 1.859 20.822 19.000 -0.061 0.000 1.279 33 A HN 0.287 nan 8.150 nan 0.000 0.411 34 V N 2.573 122.457 119.914 -0.050 0.000 2.383 34 V HA 0.246 4.365 4.120 -0.002 0.000 0.275 34 V C 0.744 176.812 176.094 -0.043 0.000 1.036 34 V CA -0.751 61.518 62.300 -0.052 0.000 0.889 34 V CB 1.211 33.009 31.823 -0.042 0.000 0.985 34 V HN 0.880 nan 8.190 nan 0.000 0.459 35 N N 3.485 122.158 118.700 -0.046 0.000 2.407 35 N HA -0.014 4.725 4.740 -0.002 0.000 0.250 35 N C -0.943 174.551 175.510 -0.026 0.000 1.236 35 N CA 0.202 53.232 53.050 -0.033 0.000 0.879 35 N CB 0.632 39.098 38.487 -0.036 0.000 1.088 35 N HN 0.738 nan 8.380 nan 0.000 0.450 36 D N 3.876 124.264 120.400 -0.019 0.000 2.402 36 D HA 0.310 4.949 4.640 -0.002 0.000 0.252 36 D C -2.107 174.184 176.300 -0.014 0.000 1.294 36 D CA -1.955 52.034 54.000 -0.017 0.000 0.948 36 D CB 1.644 42.434 40.800 -0.016 0.000 1.202 36 D HN 0.269 nan 8.370 nan 0.000 0.561 37 P HA -0.099 nan 4.420 nan 0.000 0.220 37 P C 0.996 178.288 177.300 -0.014 0.000 1.144 37 P CA 1.040 64.131 63.100 -0.015 0.000 0.800 37 P CB 0.350 32.039 31.700 -0.018 0.000 0.772 38 A N -0.916 121.896 122.820 -0.013 0.000 2.014 38 A HA -0.011 4.308 4.320 -0.002 0.000 0.218 38 A C 1.093 178.671 177.584 -0.011 0.000 1.163 38 A CA 0.515 52.545 52.037 -0.013 0.000 0.652 38 A CB -1.082 17.911 19.000 -0.012 0.000 0.808 38 A HN 0.024 nan 8.150 nan 0.000 0.449 39 V N 1.117 121.025 119.914 -0.009 0.000 2.673 39 V HA 0.139 4.257 4.120 -0.002 0.000 0.303 39 V C 1.662 177.753 176.094 -0.005 0.000 1.046 39 V CA 1.245 63.541 62.300 -0.007 0.000 1.126 39 V CB 1.011 32.831 31.823 -0.006 0.000 0.934 39 V HN 0.679 nan 8.190 nan 0.000 0.487 40 T N 0.496 115.047 114.554 -0.005 0.000 2.954 40 T HA 0.183 4.532 4.350 -0.002 0.000 0.252 40 T C 0.541 175.241 174.700 -0.000 0.000 0.983 40 T CA -0.106 61.990 62.100 -0.006 0.000 0.941 40 T CB 0.206 69.067 68.868 -0.011 0.000 1.141 40 T HN 0.558 nan 8.240 nan 0.000 0.500 41 Q N 2.439 122.240 119.800 0.001 0.000 2.560 41 Q HA 0.372 4.710 4.340 -0.002 0.000 0.238 41 Q C 1.051 177.054 176.000 0.005 0.000 1.079 41 Q CA -0.310 55.496 55.803 0.005 0.000 0.866 41 Q CB 1.420 30.159 28.738 0.001 0.000 1.153 41 Q HN 0.557 nan 8.270 nan 0.000 0.530 42 S N 1.748 117.460 115.700 0.019 0.000 2.423 42 S HA -0.244 4.224 4.470 -0.002 0.000 0.238 42 S C 1.467 176.050 174.600 -0.027 0.000 1.028 42 S CA 1.098 59.307 58.200 0.016 0.000 1.000 42 S CB 0.006 63.257 63.200 0.084 0.000 0.797 42 S HN 0.483 nan 8.310 nan 0.000 0.487 43 K N 1.176 121.564 120.400 -0.021 0.000 2.281 43 K HA -0.032 4.287 4.320 -0.002 0.000 0.203 43 K C 1.994 178.564 176.600 -0.050 0.000 1.046 43 K CA 1.211 57.471 56.287 -0.045 0.000 0.938 43 K CB -0.144 32.341 32.500 -0.025 0.000 0.737 43 K HN 0.528 nan 8.250 nan 0.000 0.458 44 K N -0.512 119.867 120.400 -0.035 0.000 2.362 44 K HA -0.069 4.250 4.320 -0.002 0.000 0.200 44 K C 1.660 178.234 176.600 -0.042 0.000 1.046 44 K CA 0.808 57.075 56.287 -0.032 0.000 0.952 44 K CB 0.153 32.640 32.500 -0.021 0.000 0.753 44 K HN 0.179 nan 8.250 nan 0.000 0.466 45 C N -0.414 118.852 119.300 -0.057 0.000 3.123 45 C HA 0.417 4.876 4.460 -0.002 0.000 0.399 45 C C 0.622 175.546 174.990 -0.110 0.000 1.320 45 C CA -0.637 58.340 59.018 -0.068 0.000 1.949 45 C CB 0.486 28.194 27.740 -0.054 0.000 2.692 45 C HN 0.339 nan 8.230 nan 0.000 0.623 46 I N 0.351 120.823 120.570 -0.163 0.000 2.775 46 I HA 0.562 4.731 4.170 -0.002 0.000 0.295 46 I C -1.956 173.973 176.117 -0.314 0.000 1.287 46 I CA -0.632 60.512 61.300 -0.261 0.000 1.029 46 I CB 1.697 39.478 38.000 -0.364 0.000 1.282 46 I HN -0.036 nan 8.210 nan 0.000 0.426 47 I N 5.998 126.333 120.570 -0.392 0.000 2.607 47 I HA 0.711 4.880 4.170 -0.002 0.000 0.305 47 I C -0.341 175.544 176.117 -0.387 0.000 0.995 47 I CA 0.222 61.298 61.300 -0.373 0.000 1.148 47 I CB 1.844 39.615 38.000 -0.383 0.000 1.323 47 I HN 0.694 nan 8.210 nan 0.000 0.461 48 S N 4.081 119.704 115.700 -0.128 0.000 2.776 48 S HA 0.433 4.902 4.470 -0.002 0.000 0.292 48 S C -0.097 174.572 174.600 0.115 0.000 1.187 48 S CA -0.361 57.896 58.200 0.096 0.000 0.834 48 S CB 0.839 64.156 63.200 0.196 0.000 1.199 48 S HN 0.919 nan 8.310 nan 0.000 0.514 49 N N 0.420 119.211 118.700 0.152 0.000 2.727 49 N HA -0.150 4.589 4.740 -0.002 0.000 0.249 49 N C -0.964 174.567 175.510 0.034 0.000 1.048 49 N CA 0.565 53.631 53.050 0.026 0.000 0.714 49 N CB -0.622 37.680 38.487 -0.308 0.000 0.959 49 N HN 0.499 nan 8.380 nan 0.000 0.544 50 K N 1.015 121.490 120.400 0.125 0.000 2.306 50 K HA 0.337 4.655 4.320 -0.002 0.000 0.236 50 K C 0.068 176.712 176.600 0.074 0.000 1.013 50 K CA -0.629 55.723 56.287 0.109 0.000 0.857 50 K CB 0.998 33.620 32.500 0.203 0.000 1.214 50 K HN 0.286 nan 8.250 nan 0.000 0.449 51 K N -0.011 120.416 120.400 0.046 0.000 2.276 51 K HA 0.221 4.540 4.320 -0.002 0.000 0.259 51 K C -0.221 176.374 176.600 -0.008 0.000 1.001 51 K CA -0.183 56.119 56.287 0.025 0.000 0.927 51 K CB 0.312 32.825 32.500 0.021 0.000 0.969 51 K HN 0.251 nan 8.250 nan 0.000 0.490 52 S N 1.518 117.214 115.700 -0.007 0.000 2.586 52 S HA 0.093 4.562 4.470 -0.002 0.000 0.274 52 S C -0.345 174.227 174.600 -0.046 0.000 1.281 52 S CA -0.910 57.268 58.200 -0.036 0.000 1.035 52 S CB 1.149 64.351 63.200 0.003 0.000 0.962 52 S HN 0.454 nan 8.310 nan 0.000 0.512 53 Q N 1.900 121.651 119.800 -0.081 0.000 2.327 53 Q HA 0.293 4.632 4.340 -0.002 0.000 0.254 53 Q C -2.294 173.673 176.000 -0.055 0.000 0.952 53 Q CA -1.862 53.893 55.803 -0.081 0.000 0.884 53 Q CB -0.108 28.547 28.738 -0.138 0.000 1.224 53 Q HN 0.361 nan 8.270 nan 0.000 0.422 54 P HA 0.070 nan 4.420 nan 0.000 0.268 54 P C 0.525 177.811 177.300 -0.024 0.000 1.205 54 P CA 0.436 63.523 63.100 -0.023 0.000 0.771 54 P CB 0.448 32.137 31.700 -0.018 0.000 0.858 55 G N 1.783 110.577 108.800 -0.010 0.000 2.175 55 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.265 55 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.265 55 G C 0.561 175.464 174.900 0.006 0.000 0.979 55 G CA 0.241 45.339 45.100 -0.003 0.000 0.663 55 G HN 0.521 nan 8.290 nan 0.000 0.533 56 L N -0.755 120.470 121.223 0.003 0.000 2.592 56 L HA 0.461 4.800 4.340 -0.002 0.000 0.227 56 L C 1.588 178.492 176.870 0.057 0.000 1.127 56 L CA 0.453 55.310 54.840 0.029 0.000 0.884 56 L CB 0.101 42.150 42.059 -0.017 0.000 1.065 56 L HN 0.436 nan 8.230 nan 0.000 0.457 57 M N 1.098 120.724 119.600 0.044 0.000 2.505 57 M HA -0.176 4.303 4.480 -0.002 0.000 0.194 57 M C 0.460 176.802 176.300 0.070 0.000 0.771 57 M CA 0.239 55.572 55.300 0.055 0.000 0.553 57 M CB -0.762 31.875 32.600 0.062 0.000 1.354 57 M HN 0.331 nan 8.290 nan 0.000 0.874 58 T N -0.446 114.147 114.554 0.065 0.000 2.856 58 T HA 0.333 4.682 4.350 -0.002 0.000 0.306 58 T C 1.037 175.812 174.700 0.125 0.000 1.062 58 T CA 0.048 62.203 62.100 0.092 0.000 1.083 58 T CB 0.526 69.445 68.868 0.085 0.000 0.984 58 T HN 0.460 nan 8.240 nan 0.000 0.542 59 I N 1.678 122.361 120.570 0.188 0.000 3.860 59 I HA 0.167 4.336 4.170 -0.002 0.000 0.319 59 I C 1.597 177.844 176.117 0.218 0.000 1.279 59 I CA -0.114 61.321 61.300 0.226 0.000 1.220 59 I CB -0.040 38.176 38.000 0.360 0.000 1.027 59 I HN 0.474 nan 8.210 nan 0.000 0.428 60 R N 1.107 121.736 120.500 0.215 0.000 2.784 60 R HA 0.238 4.577 4.340 -0.002 0.000 0.266 60 R C 0.611 176.994 176.300 0.137 0.000 1.044 60 R CA 0.322 56.550 56.100 0.213 0.000 1.151 60 R CB 0.425 30.845 30.300 0.200 0.000 1.037 60 R HN 0.178 nan 8.270 nan 0.000 0.478 61 G N 0.067 108.936 108.800 0.115 0.000 2.857 61 G HA2 0.452 4.410 3.960 -0.002 0.000 0.217 61 G HA3 0.452 4.410 3.960 -0.002 0.000 0.217 61 G C -0.532 174.381 174.900 0.022 0.000 1.357 61 G CA -0.475 44.661 45.100 0.060 0.000 1.033 61 G HN 0.817 nan 8.290 nan 0.000 0.571 62 C N -3.247 116.059 119.300 0.010 0.000 2.871 62 C HA 0.837 5.295 4.460 -0.002 0.000 0.351 62 C C 2.055 177.009 174.990 -0.061 0.000 1.338 62 C CA 0.188 59.200 59.018 -0.012 0.000 1.686 62 C CB 1.246 28.999 27.740 0.022 0.000 2.135 62 C HN 1.059 nan 8.230 nan 0.000 0.476 63 A N -0.498 122.275 122.820 -0.077 0.000 1.972 63 A HA -0.088 4.231 4.320 -0.002 0.000 0.219 63 A C 1.893 179.433 177.584 -0.072 0.000 1.169 63 A CA 1.944 53.910 52.037 -0.119 0.000 0.635 63 A CB -1.124 17.794 19.000 -0.137 0.000 0.810 63 A HN 1.221 nan 8.150 nan 0.000 0.446 64 Y N 0.544 120.766 120.300 -0.130 0.000 2.181 64 Y HA -0.065 4.484 4.550 -0.002 0.000 0.288 64 Y C 2.512 178.367 175.900 -0.076 0.000 1.146 64 Y CA 1.337 59.376 58.100 -0.102 0.000 1.164 64 Y CB -0.421 37.984 38.460 -0.092 0.000 0.982 64 Y HN 0.292 nan 8.280 nan 0.000 0.515 65 A N 0.398 123.239 122.820 0.035 0.000 1.902 65 A HA -0.088 4.230 4.320 -0.002 0.000 0.217 65 A C 2.415 179.899 177.584 -0.166 0.000 1.181 65 A CA 1.660 53.661 52.037 -0.060 0.000 0.623 65 A CB -1.690 17.327 19.000 0.027 0.000 0.818 65 A HN 0.616 nan 8.150 nan 0.000 0.443 66 G N -1.337 107.351 108.800 -0.186 0.000 2.443 66 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.219 66 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.219 66 G C 1.826 176.698 174.900 -0.047 0.000 1.131 66 G CA 1.502 46.492 45.100 -0.184 0.000 0.775 66 G HN 0.587 nan 8.290 nan 0.000 0.547 67 S N -0.649 114.986 115.700 -0.109 0.000 2.384 67 S HA 0.067 4.536 4.470 -0.002 0.000 0.217 67 S C 2.217 176.776 174.600 -0.070 0.000 1.041 67 S CA 1.232 59.423 58.200 -0.015 0.000 0.948 67 S CB -0.186 63.002 63.200 -0.020 0.000 0.872 67 S HN 0.172 nan 8.310 nan 0.000 0.512 68 K N 0.910 121.100 120.400 -0.351 0.000 2.007 68 K HA 0.047 4.366 4.320 -0.002 0.000 0.206 68 K C 2.143 178.552 176.600 -0.320 0.000 1.047 68 K CA 1.665 57.693 56.287 -0.432 0.000 0.937 68 K CB -1.267 30.683 32.500 -0.916 0.000 0.718 68 K HN 0.428 nan 8.250 nan 0.000 0.438 69 G N 0.526 109.123 108.800 -0.338 0.000 2.422 69 G HA2 -0.106 3.852 3.960 -0.002 0.000 0.218 69 G HA3 -0.106 3.852 3.960 -0.002 0.000 0.218 69 G C 1.528 176.324 174.900 -0.173 0.000 1.140 69 G CA 0.817 45.806 45.100 -0.186 0.000 0.775 69 G HN 0.213 nan 8.290 nan 0.000 0.545 70 V N -0.307 119.483 119.914 -0.206 0.000 2.484 70 V HA 0.018 4.137 4.120 -0.002 0.000 0.236 70 V C 2.765 178.623 176.094 -0.395 0.000 1.062 70 V CA 0.885 62.983 62.300 -0.337 0.000 1.081 70 V CB 0.114 31.758 31.823 -0.298 0.000 0.751 70 V HN 0.174 nan 8.190 nan 0.000 0.484 71 V N -1.412 118.366 119.914 -0.226 0.000 2.302 71 V HA -0.153 3.965 4.120 -0.002 0.000 0.243 71 V C 2.016 177.971 176.094 -0.232 0.000 1.036 71 V CA 1.904 64.109 62.300 -0.159 0.000 1.020 71 V CB -0.589 31.145 31.823 -0.148 0.000 0.657 71 V HN 0.625 nan 8.190 nan 0.000 0.453 72 W N 0.574 121.734 121.300 -0.232 0.000 2.481 72 W HA 0.213 4.872 4.660 -0.002 0.000 0.293 72 W C 2.557 178.666 176.519 -0.684 0.000 1.201 72 W CA 0.989 58.093 57.345 -0.402 0.000 1.328 72 W CB -1.041 28.159 29.460 -0.433 0.000 1.112 72 W HN 0.267 nan 8.180 nan 0.000 0.546 73 G N 1.422 110.029 108.800 -0.321 0.000 2.556 73 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.220 73 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.220 73 G C -0.828 173.996 174.900 -0.127 0.000 1.156 73 G CA 1.414 46.346 45.100 -0.279 0.000 0.766 73 G HN 0.162 nan 8.290 nan 0.000 0.583 74 P HA 0.027 nan 4.420 nan 0.000 0.220 74 P C 0.711 178.005 177.300 -0.009 0.000 1.148 74 P CA 0.434 63.529 63.100 -0.008 0.000 0.803 74 P CB 0.026 31.766 31.700 0.068 0.000 0.782 75 I N 1.603 122.186 120.570 0.022 0.000 2.680 75 I HA -0.099 4.070 4.170 -0.002 0.000 0.286 75 I C 1.920 178.115 176.117 0.129 0.000 1.144 75 I CA 0.261 61.603 61.300 0.070 0.000 1.370 75 I CB 0.254 38.322 38.000 0.112 0.000 1.420 75 I HN 0.090 nan 8.210 nan 0.000 0.540 76 K N 4.947 125.342 120.400 -0.008 0.000 2.148 76 K HA -0.173 4.146 4.320 -0.002 0.000 0.204 76 K C 0.694 177.266 176.600 -0.046 0.000 1.050 76 K CA 1.542 57.760 56.287 -0.117 0.000 0.942 76 K CB -0.056 32.353 32.500 -0.151 0.000 0.724 76 K HN 0.662 nan 8.250 nan 0.000 0.446 77 D N 0.246 120.668 120.400 0.036 0.000 2.342 77 D HA 0.110 4.748 4.640 -0.002 0.000 0.221 77 D C 0.336 176.752 176.300 0.194 0.000 1.101 77 D CA 0.003 54.070 54.000 0.111 0.000 0.837 77 D CB 0.030 40.877 40.800 0.077 0.000 0.938 77 D HN 0.212 nan 8.370 nan 0.000 0.508 78 M N 0.182 119.831 119.600 0.081 0.000 2.644 78 M HA 0.447 4.925 4.480 -0.002 0.000 0.316 78 M C -0.570 175.428 176.300 -0.503 0.000 1.200 78 M CA -0.918 54.277 55.300 -0.176 0.000 0.944 78 M CB 2.841 35.343 32.600 -0.162 0.000 1.691 78 M HN -0.230 nan 8.290 nan 0.000 0.471 79 I N 2.156 122.258 120.570 -0.779 0.000 2.339 79 I HA 0.257 4.426 4.170 -0.002 0.000 0.290 79 I C -0.733 174.811 176.117 -0.956 0.000 0.994 79 I CA -0.656 60.001 61.300 -1.072 0.000 1.191 79 I CB 0.841 37.998 38.000 -1.404 0.000 1.343 79 I HN 0.521 nan 8.210 nan 0.000 0.458 80 H N 7.199 126.052 119.070 -0.362 0.000 2.541 80 H HA 0.394 4.949 4.556 -0.002 0.000 0.316 80 H C -0.397 174.834 175.328 -0.162 0.000 1.043 80 H CA -0.723 55.187 56.048 -0.230 0.000 1.232 80 H CB 1.640 31.340 29.762 -0.103 0.000 1.406 80 H HN 0.276 nan 8.280 nan 0.000 0.469 81 I N 2.428 122.940 120.570 -0.096 0.000 2.325 81 I HA 0.037 4.205 4.170 -0.002 0.000 0.291 81 I C 0.723 176.866 176.117 0.044 0.000 1.019 81 I CA -0.291 60.995 61.300 -0.023 0.000 1.302 81 I CB 0.887 38.821 38.000 -0.109 0.000 1.401 81 I HN 0.356 nan 8.210 nan 0.000 0.485 82 S N 5.719 121.489 115.700 0.117 0.000 2.494 82 S HA 0.082 4.551 4.470 -0.002 0.000 0.312 82 S C 0.055 174.704 174.600 0.082 0.000 1.121 82 S CA -0.196 58.102 58.200 0.163 0.000 1.068 82 S CB -0.675 62.633 63.200 0.179 0.000 1.141 82 S HN 0.393 nan 8.310 nan 0.000 0.527 83 H N 2.640 121.657 119.070 -0.088 0.000 2.934 83 H HA 0.561 5.116 4.556 -0.002 0.000 0.273 83 H C 0.664 175.715 175.328 -0.461 0.000 1.121 83 H CA 1.136 57.057 56.048 -0.211 0.000 1.451 83 H CB -0.294 29.373 29.762 -0.157 0.000 1.469 83 H HN 0.813 nan 8.280 nan 0.000 0.476 84 G N 4.249 112.531 108.800 -0.864 0.000 2.332 84 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.265 84 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.265 84 G C -2.916 171.601 174.900 -0.637 0.000 1.329 84 G CA -0.881 43.442 45.100 -1.295 0.000 0.949 84 G HN 0.461 nan 8.290 nan 0.000 0.476 85 P HA 0.327 nan 4.420 nan 0.000 0.273 85 P C 1.168 178.399 177.300 -0.115 0.000 1.250 85 P CA -0.155 62.892 63.100 -0.088 0.000 0.793 85 P CB 1.054 32.726 31.700 -0.047 0.000 1.011 86 V N 1.424 121.296 119.914 -0.069 0.000 2.720 86 V HA -0.146 3.973 4.120 -0.002 0.000 0.256 86 V C 2.057 178.029 176.094 -0.204 0.000 1.082 86 V CA 2.670 64.906 62.300 -0.106 0.000 1.101 86 V CB -1.501 30.279 31.823 -0.073 0.000 0.693 86 V HN 0.761 nan 8.190 nan 0.000 0.479 87 G N -0.381 108.300 108.800 -0.199 0.000 2.587 87 G HA2 -0.335 3.623 3.960 -0.002 0.000 0.217 87 G HA3 -0.335 3.623 3.960 -0.002 0.000 0.217 87 G C 1.760 176.392 174.900 -0.447 0.000 1.240 87 G CA 1.484 46.393 45.100 -0.319 0.000 0.794 87 G HN 0.586 nan 8.290 nan 0.000 0.580 88 C N 0.983 120.136 119.300 -0.246 0.000 2.363 88 C HA -0.066 4.392 4.460 -0.002 0.000 0.274 88 C C 3.222 178.132 174.990 -0.133 0.000 1.183 88 C CA 0.804 59.645 59.018 -0.295 0.000 1.771 88 C CB -1.553 25.670 27.740 -0.862 0.000 2.059 88 C HN 0.532 nan 8.230 nan 0.000 0.455 89 G N -0.600 108.132 108.800 -0.112 0.000 2.432 89 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.219 89 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.219 89 G C 1.573 176.442 174.900 -0.051 0.000 1.135 89 G CA 1.209 46.326 45.100 0.029 0.000 0.767 89 G HN 0.613 nan 8.290 nan 0.000 0.550 90 Q N -0.362 119.302 119.800 -0.227 0.000 2.049 90 Q HA -0.047 4.292 4.340 -0.002 0.000 0.198 90 Q C 2.219 178.100 176.000 -0.199 0.000 0.971 90 Q CA 1.248 56.894 55.803 -0.262 0.000 0.833 90 Q CB -0.394 28.101 28.738 -0.404 0.000 0.896 90 Q HN 0.567 nan 8.270 nan 0.000 0.434 91 Y N -0.070 120.250 120.300 0.034 0.000 2.293 91 Y HA -0.056 4.492 4.550 -0.002 0.000 0.291 91 Y C 2.326 178.268 175.900 0.069 0.000 1.137 91 Y CA 1.187 59.313 58.100 0.044 0.000 1.202 91 Y CB -0.671 37.808 38.460 0.031 0.000 0.990 91 Y HN 0.267 nan 8.280 nan 0.000 0.537 92 S N -0.090 115.726 115.700 0.192 0.000 2.605 92 S HA 0.079 4.547 4.470 -0.002 0.000 0.217 92 S C 0.796 175.468 174.600 0.120 0.000 0.958 92 S CA -0.634 57.669 58.200 0.172 0.000 0.919 92 S CB -0.321 63.015 63.200 0.227 0.000 0.780 92 S HN 0.291 nan 8.310 nan 0.000 0.507 93 R N 1.627 122.183 120.500 0.094 0.000 2.288 93 R HA 0.422 4.761 4.340 -0.002 0.000 0.330 93 R C 0.710 177.066 176.300 0.092 0.000 1.069 93 R CA 0.701 56.849 56.100 0.079 0.000 0.941 93 R CB -0.345 29.980 30.300 0.042 0.000 0.998 93 R HN 0.468 nan 8.270 nan 0.000 0.452 94 A N 3.139 126.023 122.820 0.106 0.000 2.826 94 A HA -0.206 4.113 4.320 -0.002 0.000 0.274 94 A C 1.143 178.807 177.584 0.132 0.000 1.443 94 A CA 1.188 53.301 52.037 0.127 0.000 0.833 94 A CB -2.043 17.030 19.000 0.121 0.000 1.023 94 A HN 0.982 nan 8.150 nan 0.000 0.600 95 G N -1.193 107.679 108.800 0.120 0.000 2.603 95 G HA2 0.244 4.203 3.960 -0.002 0.000 0.214 95 G HA3 0.244 4.203 3.960 -0.002 0.000 0.214 95 G C 0.662 175.631 174.900 0.115 0.000 1.140 95 G CA 0.782 45.957 45.100 0.126 0.000 0.800 95 G HN 0.824 nan 8.290 nan 0.000 0.533 96 R N 0.626 121.181 120.500 0.091 0.000 2.338 96 R HA 0.358 4.696 4.340 -0.002 0.000 0.317 96 R C 0.071 176.427 176.300 0.094 0.000 0.968 96 R CA -0.707 55.426 56.100 0.054 0.000 0.849 96 R CB 0.599 30.905 30.300 0.009 0.000 1.128 96 R HN -0.024 nan 8.270 nan 0.000 0.448 97 R N 3.857 124.393 120.500 0.060 0.000 4.902 97 R HA 0.032 4.370 4.340 -0.002 0.000 0.201 97 R C -0.436 175.895 176.300 0.051 0.000 2.020 97 R CA -0.011 56.152 56.100 0.106 0.000 1.674 97 R CB -0.588 29.693 30.300 -0.031 0.000 1.349 97 R HN 0.596 nan 8.270 nan 0.000 0.813 98 N N 1.183 119.975 118.700 0.152 0.000 2.663 98 N HA 0.005 4.744 4.740 -0.002 0.000 0.250 98 N C -0.612 175.099 175.510 0.334 0.000 1.129 98 N CA -0.271 52.861 53.050 0.136 0.000 0.995 98 N CB 0.370 38.925 38.487 0.113 0.000 1.324 98 N HN 0.022 nan 8.380 nan 0.000 0.512 99 Y N 2.185 122.470 120.300 -0.024 0.000 2.652 99 Y HA 0.018 4.567 4.550 -0.002 0.000 0.344 99 Y C 0.445 176.384 175.900 0.065 0.000 1.254 99 Y CA -0.549 57.529 58.100 -0.038 0.000 1.480 99 Y CB -0.038 38.254 38.460 -0.280 0.000 1.345 99 Y HN 0.508 nan 8.280 nan 0.000 0.617 100 Y N -0.430 119.991 120.300 0.203 0.000 2.677 100 Y HA 0.654 5.202 4.550 -0.002 0.000 0.334 100 Y C -1.963 174.159 175.900 0.370 0.000 1.196 100 Y CA -1.971 56.333 58.100 0.340 0.000 1.059 100 Y CB 0.694 39.256 38.460 0.171 0.000 1.315 100 Y HN 0.207 nan 8.280 nan 0.000 0.455 101 I N 2.189 122.967 120.570 0.346 0.000 2.378 101 I HA 0.849 5.017 4.170 -0.002 0.000 0.291 101 I C 0.380 176.589 176.117 0.153 0.000 0.992 101 I CA -0.219 61.130 61.300 0.083 0.000 1.154 101 I CB 0.788 38.802 38.000 0.024 0.000 1.315 101 I HN 1.015 nan 8.210 nan 0.000 0.448 102 G N 4.017 112.851 108.800 0.057 0.000 2.322 102 G HA2 0.340 4.298 3.960 -0.002 0.000 0.295 102 G HA3 0.340 4.298 3.960 -0.002 0.000 0.295 102 G C -1.488 173.439 174.900 0.045 0.000 1.369 102 G CA -0.511 44.654 45.100 0.109 0.000 0.821 102 G HN 0.326 nan 8.290 nan 0.000 0.536 103 T N 1.890 116.454 114.554 0.016 0.000 3.042 103 T HA 0.497 4.846 4.350 -0.002 0.000 0.356 103 T C 0.273 174.963 174.700 -0.016 0.000 1.233 103 T CA -0.165 61.939 62.100 0.006 0.000 1.038 103 T CB 0.604 69.477 68.868 0.008 0.000 1.089 103 T HN 0.595 nan 8.240 nan 0.000 0.531 104 T N 2.511 117.088 114.554 0.037 0.000 2.867 104 T HA 0.388 4.737 4.350 -0.002 0.000 0.297 104 T C 1.549 176.309 174.700 0.101 0.000 0.989 104 T CA 0.890 63.017 62.100 0.045 0.000 1.159 104 T CB 0.443 69.402 68.868 0.152 0.000 0.928 104 T HN 0.924 nan 8.240 nan 0.000 0.538 105 G N 1.859 110.764 108.800 0.175 0.000 2.195 105 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.246 105 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.246 105 G C 0.586 175.828 174.900 0.569 0.000 0.984 105 G CA 0.238 45.631 45.100 0.488 0.000 0.633 105 G HN 0.638 nan 8.290 nan 0.000 0.525 106 V N 0.852 120.929 119.914 0.272 0.000 3.240 106 V HA 0.212 4.331 4.120 -0.002 0.000 0.218 106 V C 1.966 178.179 176.094 0.198 0.000 1.190 106 V CA 1.475 63.930 62.300 0.259 0.000 1.280 106 V CB 0.016 31.913 31.823 0.123 0.000 1.244 106 V HN 0.528 nan 8.190 nan 0.000 0.512 107 N N 0.971 119.612 118.700 -0.098 0.000 2.227 107 N HA 0.274 5.013 4.740 -0.002 0.000 0.196 107 N C 0.070 175.236 175.510 -0.573 0.000 1.142 107 N CA 0.721 53.700 53.050 -0.120 0.000 0.887 107 N CB 1.438 39.918 38.487 -0.013 0.000 1.022 107 N HN 0.454 nan 8.380 nan 0.000 0.500 108 A N -0.006 122.216 122.820 -0.997 0.000 2.413 108 A HA 0.721 5.039 4.320 -0.002 0.000 0.307 108 A C -1.345 175.373 177.584 -1.443 0.000 1.087 108 A CA -0.588 50.881 52.037 -0.947 0.000 0.750 108 A CB 0.754 19.635 19.000 -0.198 0.000 1.296 108 A HN 0.113 nan 8.150 nan 0.000 0.423 109 F N 0.992 120.920 119.950 -0.037 0.000 2.901 109 F HA 0.163 4.689 4.527 -0.002 0.000 0.329 109 F C 1.351 177.165 175.800 0.023 0.000 1.185 109 F CA -0.219 57.805 58.000 0.040 0.000 1.114 109 F CB -0.234 38.784 39.000 0.030 0.000 1.199 109 F HN 0.291 nan 8.300 nan 0.000 0.513 110 V N 0.395 120.235 119.914 -0.124 0.000 2.250 110 V HA -0.348 3.771 4.120 -0.002 0.000 0.250 110 V C 2.529 178.674 176.094 0.086 0.000 1.060 110 V CA 2.939 65.167 62.300 -0.121 0.000 1.030 110 V CB -1.154 30.287 31.823 -0.636 0.000 0.643 110 V HN 0.607 nan 8.190 nan 0.000 0.445 111 T N -2.972 111.678 114.554 0.160 0.000 3.118 111 T HA 0.150 4.498 4.350 -0.002 0.000 0.260 111 T C 0.604 175.373 174.700 0.115 0.000 1.139 111 T CA 0.265 62.466 62.100 0.168 0.000 1.085 111 T CB -0.319 68.665 68.868 0.194 0.000 0.934 111 T HN 0.334 nan 8.240 nan 0.000 0.518 112 M N 2.150 121.821 119.600 0.120 0.000 2.291 112 M HA 0.383 4.861 4.480 -0.002 0.000 0.324 112 M C 0.076 176.364 176.300 -0.020 0.000 1.148 112 M CA -0.734 54.557 55.300 -0.014 0.000 1.104 112 M CB 0.519 33.039 32.600 -0.133 0.000 1.483 112 M HN -0.034 nan 8.290 nan 0.000 0.467 113 N N 1.534 120.132 118.700 -0.169 0.000 2.564 113 N HA 0.364 5.103 4.740 -0.002 0.000 0.248 113 N C -2.093 173.294 175.510 -0.204 0.000 0.986 113 N CA -0.241 52.760 53.050 -0.082 0.000 0.921 113 N CB 0.307 38.760 38.487 -0.055 0.000 1.136 113 N HN 0.378 nan 8.380 nan 0.000 0.509 114 F N 1.330 121.250 119.950 -0.050 0.000 2.408 114 F HA 0.519 5.044 4.527 -0.002 0.000 0.344 114 F C 1.199 176.978 175.800 -0.035 0.000 1.112 114 F CA -0.288 57.665 58.000 -0.079 0.000 1.096 114 F CB 1.960 40.864 39.000 -0.160 0.000 1.129 114 F HN 0.236 nan 8.300 nan 0.000 0.486 115 T N -0.112 114.519 114.554 0.129 0.000 2.853 115 T HA 0.313 4.662 4.350 -0.002 0.000 0.311 115 T C 0.315 175.088 174.700 0.121 0.000 1.307 115 T CA -0.352 61.807 62.100 0.098 0.000 1.019 115 T CB 1.242 70.132 68.868 0.037 0.000 1.264 115 T HN 0.540 nan 8.240 nan 0.000 0.497 116 S N 1.609 117.407 115.700 0.164 0.000 2.575 116 S HA 0.159 4.627 4.470 -0.002 0.000 0.215 116 S C 0.588 175.354 174.600 0.277 0.000 0.966 116 S CA 0.656 59.016 58.200 0.266 0.000 0.911 116 S CB -0.499 63.004 63.200 0.504 0.000 0.780 116 S HN 0.948 nan 8.310 nan 0.000 0.514 117 D N 1.305 121.803 120.400 0.163 0.000 2.829 117 D HA -0.212 4.427 4.640 -0.002 0.000 0.219 117 D C -0.991 175.455 176.300 0.244 0.000 1.239 117 D CA 0.273 54.354 54.000 0.135 0.000 0.685 117 D CB -1.851 38.996 40.800 0.079 0.000 0.950 117 D HN 0.276 nan 8.370 nan 0.000 0.398 118 F N 1.109 121.044 119.950 -0.025 0.000 2.623 118 F HA 0.104 4.629 4.527 -0.002 0.000 0.383 118 F C 1.518 177.304 175.800 -0.023 0.000 1.077 118 F CA 0.286 58.268 58.000 -0.031 0.000 1.268 118 F CB 0.380 39.340 39.000 -0.066 0.000 1.053 118 F HN 0.182 nan 8.300 nan 0.000 0.571 119 Q N 1.846 121.687 119.800 0.069 0.000 2.333 119 Q HA 0.171 4.510 4.340 -0.002 0.000 0.266 119 Q C 1.285 177.273 176.000 -0.020 0.000 1.053 119 Q CA -0.633 55.184 55.803 0.024 0.000 0.890 119 Q CB 0.921 29.661 28.738 0.004 0.000 1.337 119 Q HN 0.705 nan 8.270 nan 0.000 0.474 120 E N 1.046 121.232 120.200 -0.024 0.000 2.097 120 E HA -0.252 4.096 4.350 -0.002 0.000 0.196 120 E C 1.483 178.016 176.600 -0.110 0.000 1.000 120 E CA 1.993 58.360 56.400 -0.055 0.000 0.804 120 E CB 0.173 29.843 29.700 -0.050 0.000 0.740 120 E HN 0.527 nan 8.360 nan 0.000 0.454 121 K N 0.054 120.399 120.400 -0.092 0.000 2.280 121 K HA -0.172 4.147 4.320 -0.002 0.000 0.202 121 K C 1.140 177.680 176.600 -0.100 0.000 1.047 121 K CA 1.699 57.927 56.287 -0.099 0.000 0.942 121 K CB 0.067 32.610 32.500 0.071 0.000 0.739 121 K HN 0.082 nan 8.250 nan 0.000 0.457 122 D N 1.125 121.412 120.400 -0.188 0.000 2.224 122 D HA -0.060 4.579 4.640 -0.002 0.000 0.205 122 D C 1.955 178.039 176.300 -0.360 0.000 0.965 122 D CA 0.695 54.447 54.000 -0.413 0.000 0.852 122 D CB 0.125 40.362 40.800 -0.939 0.000 0.947 122 D HN 0.236 nan 8.370 nan 0.000 0.494 123 I N 0.770 121.218 120.570 -0.203 0.000 2.333 123 I HA -0.142 4.027 4.170 -0.002 0.000 0.246 123 I C 2.506 178.544 176.117 -0.132 0.000 1.106 123 I CA 0.561 61.808 61.300 -0.088 0.000 1.411 123 I CB -0.838 37.142 38.000 -0.033 0.000 1.082 123 I HN -0.118 nan 8.210 nan 0.000 0.420 124 V N 0.697 120.467 119.914 -0.240 0.000 2.261 124 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 124 V C 2.139 178.025 176.094 -0.346 0.000 1.047 124 V CA 1.919 63.993 62.300 -0.378 0.000 1.015 124 V CB -0.655 30.767 31.823 -0.668 0.000 0.642 124 V HN 0.183 nan 8.190 nan 0.000 0.446 125 F N 0.302 120.205 119.950 -0.078 0.000 2.776 125 F HA 0.536 5.062 4.527 -0.002 0.000 0.300 125 F C 1.312 177.067 175.800 -0.075 0.000 1.116 125 F CA 0.356 58.314 58.000 -0.070 0.000 1.375 125 F CB -0.587 38.368 39.000 -0.076 0.000 1.109 125 F HN 0.288 nan 8.300 nan 0.000 0.585 126 G N -0.086 108.739 108.800 0.041 0.000 2.690 126 G HA2 0.112 4.071 3.960 -0.002 0.000 0.686 126 G HA3 0.112 4.071 3.960 -0.002 0.000 0.686 126 G C 0.521 175.384 174.900 -0.061 0.000 1.277 126 G CA -0.606 44.503 45.100 0.014 0.000 0.799 126 G HN 0.557 nan 8.290 nan 0.000 0.613 127 G N -0.786 108.001 108.800 -0.022 0.000 3.575 127 G HA2 0.426 4.384 3.960 -0.002 0.000 0.273 127 G HA3 0.426 4.384 3.960 -0.002 0.000 0.273 127 G C 0.770 175.776 174.900 0.177 0.000 1.053 127 G CA 1.165 46.256 45.100 -0.016 0.000 0.803 127 G HN 0.595 nan 8.290 nan 0.000 0.528 128 D N 1.250 121.728 120.400 0.130 0.000 2.144 128 D HA -0.055 4.583 4.640 -0.002 0.000 0.200 128 D C 2.265 178.598 176.300 0.055 0.000 0.978 128 D CA 0.856 54.920 54.000 0.106 0.000 0.833 128 D CB 0.211 41.054 40.800 0.073 0.000 0.961 128 D HN 0.288 nan 8.370 nan 0.000 0.470 129 K N 0.513 120.930 120.400 0.028 0.000 2.103 129 K HA -0.072 4.246 4.320 -0.002 0.000 0.204 129 K C 2.065 178.671 176.600 0.011 0.000 1.052 129 K CA 0.584 56.873 56.287 0.003 0.000 0.945 129 K CB 0.086 32.571 32.500 -0.024 0.000 0.722 129 K HN -0.001 nan 8.250 nan 0.000 0.443 130 K N 1.448 121.864 120.400 0.027 0.000 2.057 130 K HA -0.095 4.223 4.320 -0.002 0.000 0.207 130 K C 2.123 178.766 176.600 0.072 0.000 1.049 130 K CA 0.849 57.163 56.287 0.046 0.000 0.931 130 K CB -0.045 32.484 32.500 0.048 0.000 0.714 130 K HN 0.089 nan 8.250 nan 0.000 0.440 131 L N 0.465 121.746 121.223 0.096 0.000 2.012 131 L HA -0.213 4.125 4.340 -0.002 0.000 0.210 131 L C 2.387 179.232 176.870 -0.042 0.000 1.073 131 L CA 1.698 56.537 54.840 -0.003 0.000 0.748 131 L CB -0.534 41.477 42.059 -0.081 0.000 0.891 131 L HN 0.321 nan 8.230 nan 0.000 0.431 132 A N -0.086 122.720 122.820 -0.023 0.000 1.877 132 A HA -0.289 4.029 4.320 -0.002 0.000 0.216 132 A C 2.229 179.799 177.584 -0.023 0.000 1.186 132 A CA 2.112 54.131 52.037 -0.031 0.000 0.620 132 A CB -0.482 18.506 19.000 -0.019 0.000 0.822 132 A HN 0.348 nan 8.150 nan 0.000 0.443 133 K N -0.030 120.365 120.400 -0.009 0.000 2.097 133 K HA -0.021 4.297 4.320 -0.002 0.000 0.205 133 K C 1.839 178.441 176.600 0.003 0.000 1.050 133 K CA 1.444 57.729 56.287 -0.003 0.000 0.938 133 K CB -0.608 31.893 32.500 0.002 0.000 0.718 133 K HN 0.451 nan 8.250 nan 0.000 0.442 134 L N 0.198 121.427 121.223 0.009 0.000 2.012 134 L HA -0.142 4.196 4.340 -0.002 0.000 0.210 134 L C 2.083 178.948 176.870 -0.008 0.000 1.073 134 L CA 1.550 56.401 54.840 0.018 0.000 0.748 134 L CB -0.247 41.827 42.059 0.024 0.000 0.891 134 L HN 0.223 nan 8.230 nan 0.000 0.431 135 I N 0.167 120.710 120.570 -0.046 0.000 2.208 135 I HA -0.333 3.836 4.170 -0.002 0.000 0.245 135 I C 2.018 178.110 176.117 -0.042 0.000 1.097 135 I CA 1.481 62.739 61.300 -0.071 0.000 1.363 135 I CB -0.498 37.447 38.000 -0.093 0.000 1.051 135 I HN 0.358 nan 8.210 nan 0.000 0.413 136 D N 0.592 120.977 120.400 -0.025 0.000 2.144 136 D HA -0.164 4.474 4.640 -0.002 0.000 0.200 136 D C 2.118 178.418 176.300 -0.000 0.000 0.978 136 D CA 1.129 55.120 54.000 -0.015 0.000 0.833 136 D CB -0.193 40.600 40.800 -0.012 0.000 0.961 136 D HN 0.426 nan 8.370 nan 0.000 0.470 137 E N 0.166 120.376 120.200 0.016 0.000 2.106 137 E HA -0.097 4.252 4.350 -0.002 0.000 0.192 137 E C 2.249 178.901 176.600 0.086 0.000 0.984 137 E CA 0.457 56.883 56.400 0.043 0.000 0.806 137 E CB 0.159 29.895 29.700 0.059 0.000 0.750 137 E HN 0.076 nan 8.360 nan 0.000 0.458 138 V N 1.271 121.240 119.914 0.092 0.000 2.295 138 V HA -0.232 3.887 4.120 -0.002 0.000 0.246 138 V C 2.261 178.421 176.094 0.109 0.000 1.049 138 V CA 1.864 64.258 62.300 0.156 0.000 1.024 138 V CB -0.340 31.452 31.823 -0.052 0.000 0.648 138 V HN 0.162 nan 8.190 nan 0.000 0.447 139 E N 0.191 120.399 120.200 0.013 0.000 2.110 139 E HA -0.170 4.178 4.350 -0.002 0.000 0.193 139 E C 2.270 178.865 176.600 -0.008 0.000 0.988 139 E CA 1.926 58.321 56.400 -0.008 0.000 0.804 139 E CB -0.453 29.232 29.700 -0.024 0.000 0.745 139 E HN 0.601 nan 8.360 nan 0.000 0.458 140 T N 0.115 114.661 114.554 -0.013 0.000 2.770 140 T HA -0.032 4.317 4.350 -0.002 0.000 0.263 140 T C 1.705 176.344 174.700 -0.103 0.000 1.039 140 T CA 1.146 63.222 62.100 -0.041 0.000 1.142 140 T CB -0.121 68.727 68.868 -0.033 0.000 0.868 140 T HN 0.120 nan 8.240 nan 0.000 0.435 141 L N -0.768 120.357 121.223 -0.165 0.000 2.446 141 L HA 0.252 4.591 4.340 -0.002 0.000 0.219 141 L C 0.029 176.341 176.870 -0.931 0.000 1.116 141 L CA 0.579 55.128 54.840 -0.484 0.000 0.844 141 L CB 0.103 41.849 42.059 -0.522 0.000 0.970 141 L HN 0.175 nan 8.230 nan 0.000 0.457 142 F N -0.504 119.443 119.950 -0.004 0.000 2.593 142 F HA 0.301 4.826 4.527 -0.002 0.000 0.336 142 F C -1.584 174.189 175.800 -0.045 0.000 1.491 142 F CA -1.809 56.177 58.000 -0.023 0.000 1.114 142 F CB 0.298 39.174 39.000 -0.206 0.000 1.468 142 F HN -0.174 nan 8.300 nan 0.000 0.579 143 P HA -0.147 nan 4.420 nan 0.000 0.221 143 P C 1.168 178.519 177.300 0.084 0.000 1.145 143 P CA 1.356 64.484 63.100 0.047 0.000 0.795 143 P CB 0.489 32.200 31.700 0.019 0.000 0.775 144 L N -0.531 120.789 121.223 0.161 0.000 2.591 144 L HA 0.059 4.398 4.340 -0.002 0.000 0.228 144 L C 0.934 177.950 176.870 0.243 0.000 1.133 144 L CA -0.284 54.670 54.840 0.190 0.000 0.880 144 L CB -1.123 41.065 42.059 0.215 0.000 1.033 144 L HN 0.076 nan 8.230 nan 0.000 0.450 145 N N 0.317 119.120 118.700 0.172 0.000 2.492 145 N HA -0.054 4.685 4.740 -0.002 0.000 0.260 145 N C 0.205 175.741 175.510 0.044 0.000 1.215 145 N CA 0.084 53.176 53.050 0.070 0.000 0.923 145 N CB 0.507 38.777 38.487 -0.361 0.000 1.092 145 N HN -0.013 nan 8.380 nan 0.000 0.448 146 K N 0.624 121.058 120.400 0.057 0.000 2.498 146 K HA 0.312 4.631 4.320 -0.002 0.000 0.207 146 K C -0.269 176.325 176.600 -0.011 0.000 1.033 146 K CA -0.380 55.924 56.287 0.028 0.000 1.138 146 K CB 0.380 32.911 32.500 0.053 0.000 0.860 146 K HN 0.805 nan 8.250 nan 0.000 0.490 147 G N 0.923 109.681 108.800 -0.070 0.000 2.368 147 G HA2 0.217 4.176 3.960 -0.002 0.000 0.303 147 G HA3 0.217 4.176 3.960 -0.002 0.000 0.303 147 G C -1.707 173.072 174.900 -0.202 0.000 1.590 147 G CA -0.980 44.065 45.100 -0.091 0.000 0.938 147 G HN 0.040 nan 8.290 nan 0.000 0.675 148 I N 1.066 121.503 120.570 -0.222 0.000 2.608 148 I HA 0.644 4.813 4.170 -0.002 0.000 0.295 148 I C 0.362 176.278 176.117 -0.336 0.000 1.049 148 I CA -0.964 60.139 61.300 -0.327 0.000 1.063 148 I CB 2.434 40.246 38.000 -0.312 0.000 1.248 148 I HN 0.718 nan 8.210 nan 0.000 0.424 149 S N 4.843 120.319 115.700 -0.374 0.000 2.536 149 S HA 0.756 5.224 4.470 -0.002 0.000 0.298 149 S C -0.911 173.447 174.600 -0.402 0.000 1.083 149 S CA -0.640 57.278 58.200 -0.470 0.000 0.995 149 S CB 2.081 64.944 63.200 -0.561 0.000 1.058 149 S HN 0.288 nan 8.310 nan 0.000 0.488 150 V N 3.615 123.257 119.914 -0.453 0.000 2.304 150 V HA 0.389 4.507 4.120 -0.002 0.000 0.278 150 V C -0.616 175.306 176.094 -0.287 0.000 1.018 150 V CA -0.597 61.497 62.300 -0.343 0.000 0.814 150 V CB 1.061 32.661 31.823 -0.372 0.000 1.021 150 V HN 0.879 nan 8.190 nan 0.000 0.440 151 Q N 2.729 122.423 119.800 -0.177 0.000 2.406 151 Q HA 0.355 4.693 4.340 -0.002 0.000 0.242 151 Q C 0.149 176.173 176.000 0.040 0.000 1.036 151 Q CA -0.109 55.629 55.803 -0.108 0.000 0.904 151 Q CB 1.380 30.060 28.738 -0.096 0.000 1.244 151 Q HN 0.664 nan 8.270 nan 0.000 0.478 152 S N 2.665 118.361 115.700 -0.006 0.000 2.533 152 S HA 0.089 4.558 4.470 -0.002 0.000 0.282 152 S C 0.346 174.936 174.600 -0.017 0.000 1.304 152 S CA -0.139 58.058 58.200 -0.004 0.000 1.063 152 S CB 0.805 63.981 63.200 -0.039 0.000 0.881 152 S HN 0.390 nan 8.310 nan 0.000 0.493 153 E N 0.884 121.006 120.200 -0.130 0.000 2.254 153 E HA 0.238 4.587 4.350 -0.002 0.000 0.261 153 E C 0.865 177.375 176.600 -0.151 0.000 1.051 153 E CA -0.896 55.380 56.400 -0.205 0.000 0.902 153 E CB 0.515 30.008 29.700 -0.345 0.000 1.168 153 E HN 0.611 nan 8.360 nan 0.000 0.423 154 C N 1.275 120.519 119.300 -0.094 0.000 2.347 154 C HA -0.188 4.271 4.460 -0.002 0.000 0.270 154 C C -0.445 174.648 174.990 0.171 0.000 1.145 154 C CA 1.211 60.290 59.018 0.102 0.000 1.802 154 C CB -1.744 26.077 27.740 0.135 0.000 2.084 154 C HN 0.723 nan 8.230 nan 0.000 0.446 155 P HA -0.060 nan 4.420 nan 0.000 0.220 155 P C 1.486 178.819 177.300 0.055 0.000 1.148 155 P CA 1.078 64.199 63.100 0.036 0.000 0.803 155 P CB -0.253 31.454 31.700 0.012 0.000 0.782 156 I N 0.026 120.582 120.570 -0.023 0.000 2.087 156 I HA -0.203 3.965 4.170 -0.002 0.000 0.240 156 I C 2.430 178.607 176.117 0.099 0.000 1.054 156 I CA 2.365 63.671 61.300 0.011 0.000 1.311 156 I CB -2.269 35.705 38.000 -0.044 0.000 1.024 156 I HN 0.042 nan 8.210 nan 0.000 0.402 157 G N 0.505 109.404 108.800 0.165 0.000 2.421 157 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.217 157 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.217 157 G C 1.844 176.836 174.900 0.153 0.000 1.143 157 G CA 0.196 45.424 45.100 0.213 0.000 0.784 157 G HN 0.347 nan 8.290 nan 0.000 0.541 158 L N 0.787 122.084 121.223 0.123 0.000 2.141 158 L HA 0.050 4.388 4.340 -0.002 0.000 0.209 158 L C 2.561 179.433 176.870 0.004 0.000 1.094 158 L CA 0.867 55.695 54.840 -0.019 0.000 0.763 158 L CB -0.310 41.707 42.059 -0.070 0.000 0.908 158 L HN 0.419 nan 8.230 nan 0.000 0.437 159 I N -3.533 117.064 120.570 0.045 0.000 3.883 159 I HA 0.356 4.524 4.170 -0.002 0.000 0.326 159 I C 1.185 177.330 176.117 0.046 0.000 1.283 159 I CA 0.483 61.807 61.300 0.040 0.000 1.161 159 I CB -0.177 37.858 38.000 0.058 0.000 1.012 159 I HN 0.217 nan 8.210 nan 0.000 0.421 160 G N 1.688 110.521 108.800 0.055 0.000 2.176 160 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.252 160 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.252 160 G C -0.312 174.628 174.900 0.067 0.000 1.024 160 G CA 0.269 45.402 45.100 0.055 0.000 0.755 160 G HN 0.521 nan 8.290 nan 0.000 0.507 161 D N 0.115 120.567 120.400 0.087 0.000 2.368 161 D HA 0.391 5.029 4.640 -0.002 0.000 0.240 161 D C 0.178 176.530 176.300 0.086 0.000 1.169 161 D CA 0.109 54.170 54.000 0.102 0.000 0.906 161 D CB 0.830 41.723 40.800 0.154 0.000 1.187 161 D HN 0.125 nan 8.370 nan 0.000 0.435 162 D N 1.163 121.610 120.400 0.078 0.000 2.483 162 D HA 0.112 4.751 4.640 -0.002 0.000 0.281 162 D C 1.249 177.578 176.300 0.047 0.000 1.174 162 D CA -0.440 53.596 54.000 0.060 0.000 0.938 162 D CB -0.168 40.662 40.800 0.051 0.000 1.002 162 D HN 0.397 nan 8.370 nan 0.000 0.501 163 I N -0.926 119.667 120.570 0.039 0.000 2.676 163 I HA -0.051 4.117 4.170 -0.002 0.000 0.259 163 I C 1.230 177.302 176.117 -0.075 0.000 1.194 163 I CA 0.630 61.918 61.300 -0.019 0.000 1.473 163 I CB 0.141 38.120 38.000 -0.035 0.000 1.096 163 I HN -0.055 nan 8.210 nan 0.000 0.443 164 E N 1.790 121.975 120.200 -0.024 0.000 2.072 164 E HA -0.119 4.230 4.350 -0.002 0.000 0.191 164 E C 2.389 179.030 176.600 0.069 0.000 0.985 164 E CA 1.657 58.071 56.400 0.022 0.000 0.801 164 E CB -0.278 29.514 29.700 0.152 0.000 0.750 164 E HN 0.479 nan 8.360 nan 0.000 0.452 165 S N -0.072 115.664 115.700 0.060 0.000 2.356 165 S HA -0.141 4.327 4.470 -0.002 0.000 0.223 165 S C 2.149 176.766 174.600 0.028 0.000 1.032 165 S CA 1.180 59.415 58.200 0.058 0.000 1.005 165 S CB -0.355 62.872 63.200 0.044 0.000 0.867 165 S HN 0.058 nan 8.310 nan 0.000 0.449 166 V N 1.900 121.812 119.914 -0.003 0.000 2.287 166 V HA -0.202 3.916 4.120 -0.002 0.000 0.248 166 V C 2.430 178.492 176.094 -0.054 0.000 1.053 166 V CA 2.076 64.359 62.300 -0.029 0.000 1.027 166 V CB -1.055 30.740 31.823 -0.048 0.000 0.646 166 V HN 0.433 nan 8.190 nan 0.000 0.447 167 S N -0.592 115.049 115.700 -0.099 0.000 2.368 167 S HA -0.208 4.261 4.470 -0.002 0.000 0.225 167 S C 1.964 176.557 174.600 -0.011 0.000 1.030 167 S CA 1.536 59.649 58.200 -0.146 0.000 0.999 167 S CB -0.266 62.710 63.200 -0.373 0.000 0.844 167 S HN 0.615 nan 8.310 nan 0.000 0.459 168 K N 0.697 121.149 120.400 0.087 0.000 2.025 168 K HA -0.016 4.303 4.320 -0.002 0.000 0.207 168 K C 2.124 178.770 176.600 0.077 0.000 1.049 168 K CA 1.195 57.577 56.287 0.158 0.000 0.933 168 K CB -0.452 32.157 32.500 0.182 0.000 0.714 168 K HN 0.151 nan 8.250 nan 0.000 0.438 169 V N 2.172 122.113 119.914 0.044 0.000 2.261 169 V HA -0.238 3.880 4.120 -0.002 0.000 0.246 169 V C 2.126 178.226 176.094 0.010 0.000 1.047 169 V CA 1.660 63.974 62.300 0.024 0.000 1.015 169 V CB -0.343 31.488 31.823 0.014 0.000 0.642 169 V HN 0.240 nan 8.190 nan 0.000 0.446 170 K N 0.597 120.993 120.400 -0.007 0.000 2.148 170 K HA -0.021 4.297 4.320 -0.002 0.000 0.204 170 K C 2.218 178.810 176.600 -0.014 0.000 1.050 170 K CA 1.324 57.598 56.287 -0.021 0.000 0.942 170 K CB -1.023 31.449 32.500 -0.047 0.000 0.724 170 K HN 0.530 nan 8.250 nan 0.000 0.446 171 G N 1.337 110.137 108.800 -0.000 0.000 2.421 171 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.216 171 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.216 171 G C 1.715 176.632 174.900 0.028 0.000 1.171 171 G CA 1.178 46.289 45.100 0.018 0.000 0.775 171 G HN 0.376 nan 8.290 nan 0.000 0.543 172 A N 0.526 123.367 122.820 0.034 0.000 1.897 172 A HA 0.034 4.353 4.320 -0.002 0.000 0.215 172 A C 2.152 179.746 177.584 0.016 0.000 1.181 172 A CA 1.901 53.956 52.037 0.029 0.000 0.620 172 A CB -0.474 18.545 19.000 0.031 0.000 0.821 172 A HN 0.455 nan 8.150 nan 0.000 0.443 173 E N -0.019 120.187 120.200 0.010 0.000 2.085 173 E HA -0.168 4.180 4.350 -0.002 0.000 0.194 173 E C 1.451 178.052 176.600 0.000 0.000 0.994 173 E CA 1.346 57.748 56.400 0.004 0.000 0.801 173 E CB -0.158 29.541 29.700 -0.002 0.000 0.743 173 E HN 0.628 nan 8.360 nan 0.000 0.453 174 L N 0.070 121.291 121.223 -0.003 0.000 2.607 174 L HA 0.162 4.500 4.340 -0.002 0.000 0.228 174 L C 0.576 177.446 176.870 -0.001 0.000 1.123 174 L CA -0.187 54.649 54.840 -0.006 0.000 0.890 174 L CB 0.372 42.420 42.059 -0.018 0.000 1.103 174 L HN -0.083 nan 8.230 nan 0.000 0.468 175 S N 0.981 116.686 115.700 0.008 0.000 3.628 175 S HA -0.206 4.262 4.470 -0.002 0.000 0.373 175 S C 0.109 174.716 174.600 0.012 0.000 0.968 175 S CA 0.932 59.140 58.200 0.014 0.000 1.215 175 S CB -0.997 62.211 63.200 0.014 0.000 0.912 175 S HN 0.587 nan 8.310 nan 0.000 0.495 176 K N 0.289 120.694 120.400 0.008 0.000 2.469 176 K HA 0.482 4.800 4.320 -0.002 0.000 0.254 176 K C -0.554 176.050 176.600 0.007 0.000 0.939 176 K CA -0.615 55.671 56.287 -0.002 0.000 0.812 176 K CB 1.403 33.886 32.500 -0.029 0.000 1.301 176 K HN 0.041 nan 8.250 nan 0.000 0.433 177 T N 4.271 118.832 114.554 0.012 0.000 2.752 177 T HA 0.308 4.657 4.350 -0.002 0.000 0.295 177 T C -0.156 174.525 174.700 -0.032 0.000 0.923 177 T CA 0.043 62.164 62.100 0.036 0.000 1.112 177 T CB -0.289 68.614 68.868 0.059 0.000 0.884 177 T HN 0.340 nan 8.240 nan 0.000 0.525 178 I N 4.055 124.592 120.570 -0.056 0.000 2.439 178 I HA 0.302 4.470 4.170 -0.002 0.000 0.283 178 I C -0.435 175.467 176.117 -0.358 0.000 1.023 178 I CA -1.013 60.170 61.300 -0.195 0.000 1.100 178 I CB 1.773 39.663 38.000 -0.183 0.000 1.238 178 I HN 0.264 nan 8.210 nan 0.000 0.445 179 V N 8.211 127.845 119.914 -0.467 0.000 2.348 179 V HA 0.316 4.435 4.120 -0.002 0.000 0.270 179 V C -2.098 173.488 176.094 -0.846 0.000 1.037 179 V CA -1.665 60.181 62.300 -0.755 0.000 0.872 179 V CB 1.057 32.500 31.823 -0.633 0.000 1.002 179 V HN 0.541 nan 8.190 nan 0.000 0.464 180 P HA 0.343 nan 4.420 nan 0.000 0.287 180 P C -0.937 176.049 177.300 -0.523 0.000 1.281 180 P CA -0.242 62.458 63.100 -0.668 0.000 0.781 180 P CB 1.796 33.127 31.700 -0.615 0.000 0.903 181 V N 5.733 125.409 119.914 -0.396 0.000 2.407 181 V HA 0.316 4.435 4.120 -0.002 0.000 0.291 181 V C 0.777 176.767 176.094 -0.174 0.000 1.018 181 V CA -0.671 61.458 62.300 -0.284 0.000 0.842 181 V CB 1.762 33.353 31.823 -0.386 0.000 0.996 181 V HN 0.383 nan 8.190 nan 0.000 0.426 182 R N 2.953 123.385 120.500 -0.114 0.000 4.138 182 R HA 0.166 4.505 4.340 -0.002 0.000 0.206 182 R C 0.605 176.828 176.300 -0.129 0.000 1.667 182 R CA -0.171 55.869 56.100 -0.099 0.000 1.481 182 R CB -0.246 30.015 30.300 -0.065 0.000 1.388 182 R HN 0.924 nan 8.270 nan 0.000 0.776 183 C N -1.408 117.816 119.300 -0.126 0.000 2.404 183 C HA 0.327 4.786 4.460 -0.002 0.000 0.325 183 C C 0.154 175.051 174.990 -0.155 0.000 1.363 183 C CA -1.143 57.800 59.018 -0.126 0.000 1.775 183 C CB -1.390 26.297 27.740 -0.089 0.000 2.254 183 C HN 0.371 nan 8.230 nan 0.000 0.568 184 E N 1.193 121.225 120.200 -0.280 0.000 2.568 184 E HA 0.304 4.652 4.350 -0.002 0.000 0.262 184 E C 1.582 177.902 176.600 -0.468 0.000 0.961 184 E CA 1.002 57.153 56.400 -0.416 0.000 0.945 184 E CB 0.422 29.659 29.700 -0.770 0.000 0.924 184 E HN 0.578 nan 8.360 nan 0.000 0.467 185 G N 2.450 111.101 108.800 -0.248 0.000 2.479 185 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.220 185 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.220 185 G C 1.006 175.844 174.900 -0.105 0.000 1.115 185 G CA 0.897 45.920 45.100 -0.129 0.000 0.757 185 G HN 0.644 nan 8.290 nan 0.000 0.560 186 F N 0.504 120.444 119.950 -0.016 0.000 2.780 186 F HA 0.434 4.960 4.527 -0.002 0.000 0.299 186 F C 1.154 176.945 175.800 -0.014 0.000 1.146 186 F CA -1.114 56.877 58.000 -0.015 0.000 1.428 186 F CB -0.156 38.833 39.000 -0.019 0.000 1.115 186 F HN -0.132 nan 8.300 nan 0.000 0.583 187 R N 1.394 121.688 120.500 -0.344 0.000 2.490 187 R HA 0.481 4.820 4.340 -0.002 0.000 0.278 187 R C 0.944 177.201 176.300 -0.072 0.000 1.069 187 R CA 0.203 56.206 56.100 -0.162 0.000 1.080 187 R CB 0.323 30.453 30.300 -0.284 0.000 1.030 187 R HN 0.474 nan 8.270 nan 0.000 0.491 188 G N 0.271 109.059 108.800 -0.019 0.000 2.598 188 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.244 188 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.244 188 G C 0.286 175.192 174.900 0.010 0.000 1.302 188 G CA -0.092 45.000 45.100 -0.013 0.000 0.903 188 G HN 0.847 nan 8.290 nan 0.000 0.575 189 V N -3.642 116.280 119.914 0.012 0.000 3.382 189 V HA 0.723 4.842 4.120 -0.002 0.000 0.296 189 V C 0.584 176.702 176.094 0.040 0.000 1.529 189 V CA 1.616 63.935 62.300 0.032 0.000 1.048 189 V CB -0.276 31.574 31.823 0.045 0.000 0.878 189 V HN 2.618 nan 8.190 nan 0.000 0.442 190 S N -0.711 114.989 115.700 0.001 0.000 2.715 190 S HA 0.323 4.792 4.470 -0.002 0.000 0.284 190 S C 0.217 174.706 174.600 -0.185 0.000 1.216 190 S CA 0.063 58.251 58.200 -0.020 0.000 0.970 190 S CB 1.366 64.625 63.200 0.099 0.000 1.273 190 S HN 0.043 nan 8.310 nan 0.000 0.509 191 Q N 1.078 120.641 119.800 -0.396 0.000 2.224 191 Q HA 0.075 4.414 4.340 -0.002 0.000 0.203 191 Q C 2.175 177.629 176.000 -0.909 0.000 0.970 191 Q CA 1.567 56.975 55.803 -0.659 0.000 0.865 191 Q CB -0.475 27.702 28.738 -0.934 0.000 0.922 191 Q HN 0.629 nan 8.270 nan 0.000 0.445 192 S N 0.293 115.501 115.700 -0.820 0.000 2.368 192 S HA -0.208 4.261 4.470 -0.002 0.000 0.226 192 S C 1.721 176.171 174.600 -0.251 0.000 1.044 192 S CA 1.333 59.222 58.200 -0.517 0.000 1.062 192 S CB -0.341 62.931 63.200 0.118 0.000 0.931 192 S HN 0.407 nan 8.310 nan 0.000 0.440 193 L N 1.655 122.806 121.223 -0.120 0.000 2.187 193 L HA 0.068 4.407 4.340 -0.002 0.000 0.213 193 L C 2.282 179.084 176.870 -0.114 0.000 1.100 193 L CA 1.887 56.688 54.840 -0.064 0.000 0.765 193 L CB -1.219 40.805 42.059 -0.059 0.000 0.904 193 L HN 0.427 nan 8.230 nan 0.000 0.437 194 G N -1.800 106.883 108.800 -0.195 0.000 2.418 194 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.217 194 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.217 194 G C 1.347 176.236 174.900 -0.018 0.000 1.158 194 G CA 1.102 46.118 45.100 -0.139 0.000 0.771 194 G HN 0.602 nan 8.290 nan 0.000 0.545 195 H N -1.289 117.736 119.070 -0.075 0.000 2.290 195 H HA -0.102 4.452 4.556 -0.002 0.000 0.298 195 H C 2.314 177.615 175.328 -0.044 0.000 1.087 195 H CA 1.289 57.325 56.048 -0.020 0.000 1.291 195 H CB -0.226 29.572 29.762 0.060 0.000 1.369 195 H HN 0.510 nan 8.280 nan 0.000 0.492 196 H N 0.481 119.404 119.070 -0.246 0.000 2.319 196 H HA -0.128 4.426 4.556 -0.002 0.000 0.299 196 H C 2.310 177.454 175.328 -0.306 0.000 1.092 196 H CA 1.311 56.913 56.048 -0.744 0.000 1.302 196 H CB 0.072 29.287 29.762 -0.912 0.000 1.373 196 H HN 0.216 nan 8.280 nan 0.000 0.497 197 I N 0.535 121.065 120.570 -0.066 0.000 2.208 197 I HA -0.293 3.875 4.170 -0.002 0.000 0.245 197 I C 2.829 178.992 176.117 0.077 0.000 1.097 197 I CA 0.988 62.258 61.300 -0.051 0.000 1.363 197 I CB -0.343 37.619 38.000 -0.063 0.000 1.051 197 I HN 0.386 nan 8.210 nan 0.000 0.413 198 A N 0.636 123.543 122.820 0.146 0.000 1.898 198 A HA -0.212 4.107 4.320 -0.002 0.000 0.216 198 A C 2.107 179.846 177.584 0.260 0.000 1.181 198 A CA 1.817 54.055 52.037 0.335 0.000 0.620 198 A CB -0.872 18.299 19.000 0.285 0.000 0.819 198 A HN 0.472 nan 8.150 nan 0.000 0.442 199 N N -0.114 118.678 118.700 0.153 0.000 2.120 199 N HA -0.164 4.574 4.740 -0.002 0.000 0.188 199 N C 0.968 176.572 175.510 0.157 0.000 1.024 199 N CA 1.530 54.673 53.050 0.155 0.000 0.852 199 N CB -0.256 38.339 38.487 0.179 0.000 1.003 199 N HN 0.401 nan 8.380 nan 0.000 0.424 200 D N 0.926 121.406 120.400 0.133 0.000 2.178 200 D HA -0.064 4.575 4.640 -0.002 0.000 0.201 200 D C 1.839 178.249 176.300 0.184 0.000 0.980 200 D CA 0.599 54.658 54.000 0.098 0.000 0.842 200 D CB -0.256 40.563 40.800 0.030 0.000 0.948 200 D HN 0.236 nan 8.370 nan 0.000 0.472 201 A N 0.429 123.419 122.820 0.284 0.000 1.930 201 A HA -0.105 4.213 4.320 -0.002 0.000 0.217 201 A C 2.484 180.401 177.584 0.555 0.000 1.175 201 A CA 0.979 53.281 52.037 0.441 0.000 0.627 201 A CB -0.620 18.603 19.000 0.371 0.000 0.815 201 A HN 0.135 nan 8.150 nan 0.000 0.443 202 V N 0.518 120.709 119.914 0.461 0.000 2.261 202 V HA -0.258 3.861 4.120 -0.002 0.000 0.246 202 V C 2.705 178.950 176.094 0.251 0.000 1.047 202 V CA 2.207 64.691 62.300 0.306 0.000 1.015 202 V CB -0.830 31.029 31.823 0.060 0.000 0.642 202 V HN 0.673 nan 8.190 nan 0.000 0.446 203 R N 0.514 121.114 120.500 0.167 0.000 2.097 203 R HA -0.231 4.107 4.340 -0.002 0.000 0.236 203 R C 1.958 178.279 176.300 0.036 0.000 1.135 203 R CA 2.559 58.671 56.100 0.021 0.000 0.934 203 R CB -0.768 29.390 30.300 -0.238 0.000 0.846 203 R HN 0.529 nan 8.270 nan 0.000 0.431 204 D N -1.276 119.151 120.400 0.046 0.000 2.219 204 D HA -0.148 4.491 4.640 -0.002 0.000 0.205 204 D C 1.317 177.461 176.300 -0.259 0.000 0.970 204 D CA 1.099 55.029 54.000 -0.118 0.000 0.851 204 D CB -0.147 40.543 40.800 -0.183 0.000 0.943 204 D HN 0.432 nan 8.370 nan 0.000 0.488 205 W N -0.493 120.856 121.300 0.083 0.000 2.868 205 W HA 0.213 4.871 4.660 -0.003 0.000 0.320 205 W C 1.682 178.257 176.519 0.093 0.000 1.076 205 W CA -0.138 57.253 57.345 0.076 0.000 1.576 205 W CB 0.351 29.846 29.460 0.058 0.000 1.030 205 W HN -0.247 nan 8.180 nan 0.000 0.558 206 V N -0.760 119.336 119.914 0.304 0.000 3.054 206 V HA -0.014 4.104 4.120 -0.002 0.000 0.227 206 V C 1.739 177.922 176.094 0.149 0.000 1.252 206 V CA 0.221 62.648 62.300 0.212 0.000 1.279 206 V CB -0.835 31.110 31.823 0.203 0.000 1.118 206 V HN -0.125 nan 8.190 nan 0.000 0.504 207 L N 2.006 123.333 121.223 0.173 0.000 2.089 207 L HA -0.138 4.201 4.340 -0.002 0.000 0.213 207 L C 1.963 178.960 176.870 0.211 0.000 1.079 207 L CA 2.494 57.459 54.840 0.208 0.000 0.758 207 L CB -0.856 41.397 42.059 0.323 0.000 0.891 207 L HN 0.402 nan 8.230 nan 0.000 0.433 208 G N -2.087 106.834 108.800 0.202 0.000 3.141 208 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.218 208 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.218 208 G C 1.490 176.464 174.900 0.124 0.000 1.170 208 G CA 0.151 45.372 45.100 0.201 0.000 0.769 208 G HN 0.338 nan 8.290 nan 0.000 0.546 209 K N 0.675 121.133 120.400 0.098 0.000 2.103 209 K HA -0.069 4.250 4.320 -0.002 0.000 0.207 209 K C 1.751 178.386 176.600 0.059 0.000 1.048 209 K CA 0.811 57.141 56.287 0.071 0.000 0.930 209 K CB -0.030 32.509 32.500 0.065 0.000 0.716 209 K HN 0.205 nan 8.250 nan 0.000 0.444 210 R N 0.263 120.794 120.500 0.051 0.000 2.552 210 R HA 0.054 4.393 4.340 -0.002 0.000 0.314 210 R C 0.412 176.744 176.300 0.054 0.000 1.041 210 R CA -0.223 55.900 56.100 0.039 0.000 1.076 210 R CB 0.428 30.732 30.300 0.007 0.000 1.290 210 R HN 0.149 nan 8.270 nan 0.000 0.563 211 D N 1.865 122.320 120.400 0.091 0.000 2.182 211 D HA -0.163 4.476 4.640 -0.002 0.000 0.201 211 D C 1.119 177.479 176.300 0.099 0.000 0.986 211 D CA 1.341 55.421 54.000 0.133 0.000 0.847 211 D CB 0.311 41.212 40.800 0.168 0.000 0.942 211 D HN 0.307 nan 8.370 nan 0.000 0.467 212 E N 0.145 120.389 120.200 0.074 0.000 2.481 212 E HA 0.012 4.360 4.350 -0.002 0.000 0.198 212 E C -0.057 176.577 176.600 0.056 0.000 1.027 212 E CA -0.104 56.332 56.400 0.061 0.000 0.900 212 E CB 0.549 30.279 29.700 0.050 0.000 0.993 212 E HN 0.158 nan 8.360 nan 0.000 0.482 213 D N 1.582 122.017 120.400 0.059 0.000 2.249 213 D HA 0.052 4.691 4.640 -0.002 0.000 0.246 213 D C 0.616 176.960 176.300 0.074 0.000 1.114 213 D CA -0.120 53.916 54.000 0.061 0.000 0.854 213 D CB 1.243 42.078 40.800 0.058 0.000 1.132 213 D HN -0.072 nan 8.370 nan 0.000 0.461 214 T N -0.827 113.771 114.554 0.072 0.000 3.174 214 T HA 0.024 4.373 4.350 -0.002 0.000 0.269 214 T C 1.435 176.186 174.700 0.084 0.000 1.017 214 T CA 0.225 62.372 62.100 0.079 0.000 0.899 214 T CB -0.251 68.651 68.868 0.057 0.000 1.077 214 T HN 0.363 nan 8.240 nan 0.000 0.552 215 T N -0.794 113.817 114.554 0.095 0.000 3.035 215 T HA 0.145 4.494 4.350 -0.002 0.000 0.268 215 T C 0.316 175.086 174.700 0.118 0.000 1.109 215 T CA -0.295 61.857 62.100 0.087 0.000 1.119 215 T CB -0.768 68.149 68.868 0.082 0.000 0.900 215 T HN 0.367 nan 8.240 nan 0.000 0.503 216 F N 3.128 123.086 119.950 0.014 0.000 2.472 216 F HA 0.572 5.097 4.527 -0.003 0.000 0.364 216 F C 0.407 176.214 175.800 0.012 0.000 1.090 216 F CA -1.936 56.072 58.000 0.014 0.000 1.188 216 F CB 0.112 39.120 39.000 0.012 0.000 1.105 216 F HN 0.229 nan 8.300 nan 0.000 0.536 217 A N 5.536 127.958 122.820 -0.663 0.000 2.350 217 A HA 0.490 4.808 4.320 -0.002 0.000 0.293 217 A C -0.052 177.069 177.584 -0.771 0.000 1.231 217 A CA -0.001 51.733 52.037 -0.505 0.000 0.883 217 A CB -0.455 18.344 19.000 -0.336 0.000 1.133 217 A HN 0.841 nan 8.150 nan 0.000 0.533 218 S N 2.095 117.585 115.700 -0.350 0.000 2.651 218 S HA 0.822 5.291 4.470 -0.002 0.000 0.291 218 S C 0.148 174.694 174.600 -0.090 0.000 1.141 218 S CA 0.134 58.249 58.200 -0.142 0.000 1.027 218 S CB 1.470 64.736 63.200 0.110 0.000 1.043 218 S HN 1.400 nan 8.310 nan 0.000 0.530 219 T N -2.345 112.192 114.554 -0.028 0.000 2.907 219 T HA 0.622 4.970 4.350 -0.002 0.000 0.290 219 T C -2.463 172.187 174.700 -0.083 0.000 1.066 219 T CA -1.959 60.102 62.100 -0.065 0.000 1.012 219 T CB 1.612 70.464 68.868 -0.027 0.000 1.184 219 T HN 0.425 nan 8.240 nan 0.000 0.522 220 P HA 0.067 nan 4.420 nan 0.000 0.242 220 P C -0.109 177.075 177.300 -0.192 0.000 1.197 220 P CA 0.456 63.387 63.100 -0.282 0.000 0.765 220 P CB -0.194 31.235 31.700 -0.451 0.000 0.936 221 Y N -0.403 119.970 120.300 0.121 0.000 2.636 221 Y HA 0.266 4.815 4.550 -0.002 0.000 0.260 221 Y C 0.330 176.241 175.900 0.019 0.000 1.177 221 Y CA -1.454 56.650 58.100 0.008 0.000 1.209 221 Y CB -0.561 37.814 38.460 -0.143 0.000 1.166 221 Y HN -0.141 nan 8.280 nan 0.000 0.531 222 D N 1.518 122.048 120.400 0.218 0.000 2.343 222 D HA 0.332 4.971 4.640 -0.002 0.000 0.255 222 D C 0.235 176.652 176.300 0.195 0.000 1.187 222 D CA 0.322 54.437 54.000 0.191 0.000 0.875 222 D CB 1.538 42.462 40.800 0.207 0.000 1.136 222 D HN 0.116 nan 8.370 nan 0.000 0.469 223 V N -1.042 118.957 119.914 0.140 0.000 3.141 223 V HA 0.978 5.096 4.120 -0.002 0.000 0.312 223 V C -0.876 175.257 176.094 0.064 0.000 1.157 223 V CA -1.192 61.178 62.300 0.116 0.000 1.041 223 V CB 1.858 33.739 31.823 0.097 0.000 1.071 223 V HN 0.526 nan 8.190 nan 0.000 0.441 224 A N 1.584 124.419 122.820 0.026 0.000 2.449 224 A HA 0.862 5.181 4.320 -0.002 0.000 0.302 224 A C -0.847 176.719 177.584 -0.030 0.000 1.048 224 A CA -0.695 51.349 52.037 0.011 0.000 0.708 224 A CB 1.399 20.383 19.000 -0.027 0.000 1.274 224 A HN 0.926 nan 8.150 nan 0.000 0.410 225 I N 3.628 124.199 120.570 0.002 0.000 2.301 225 I HA 0.197 4.366 4.170 -0.002 0.000 0.292 225 I C -0.652 175.442 176.117 -0.038 0.000 1.046 225 I CA -0.283 61.010 61.300 -0.012 0.000 1.282 225 I CB 0.579 38.580 38.000 0.002 0.000 1.409 225 I HN 0.381 nan 8.210 nan 0.000 0.484 226 I N 5.688 126.203 120.570 -0.091 0.000 2.321 226 I HA 0.309 4.478 4.170 -0.002 0.000 0.291 226 I C 0.994 177.018 176.117 -0.156 0.000 0.998 226 I CA -0.318 60.853 61.300 -0.215 0.000 1.227 226 I CB 0.618 38.403 38.000 -0.357 0.000 1.368 226 I HN 0.862 nan 8.210 nan 0.000 0.466 227 G N 4.667 113.330 108.800 -0.229 0.000 2.303 227 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.260 227 G HA3 -0.175 3.783 3.960 -0.002 0.000 0.260 227 G C -0.378 174.318 174.900 -0.339 0.000 1.106 227 G CA -0.265 44.655 45.100 -0.301 0.000 0.900 227 G HN 0.693 nan 8.290 nan 0.000 0.495 228 D N -0.733 119.323 120.400 -0.574 0.000 2.602 228 D HA 0.414 5.052 4.640 -0.002 0.000 0.245 228 D C 0.418 176.384 176.300 -0.556 0.000 1.325 228 D CA -0.775 53.033 54.000 -0.319 0.000 0.952 228 D CB 0.708 41.420 40.800 -0.147 0.000 1.317 228 D HN 0.114 nan 8.370 nan 0.000 0.577 229 Y N 2.492 122.766 120.300 -0.044 0.000 2.495 229 Y HA 0.134 4.682 4.550 -0.002 0.000 0.293 229 Y C 1.229 177.036 175.900 -0.155 0.000 1.186 229 Y CA -0.404 57.643 58.100 -0.089 0.000 1.266 229 Y CB -0.430 37.981 38.460 -0.082 0.000 1.101 229 Y HN 0.416 nan 8.280 nan 0.000 0.517 230 N N 0.858 119.455 118.700 -0.172 0.000 2.725 230 N HA -0.188 4.551 4.740 -0.002 0.000 0.251 230 N C -0.985 174.332 175.510 -0.322 0.000 1.031 230 N CA 0.161 53.018 53.050 -0.321 0.000 0.720 230 N CB -0.998 37.208 38.487 -0.468 0.000 0.930 230 N HN 0.129 nan 8.380 nan 0.000 0.543 231 I N 0.466 120.877 120.570 -0.265 0.000 2.581 231 I HA 0.167 4.335 4.170 -0.002 0.000 0.285 231 I C 1.959 177.856 176.117 -0.366 0.000 1.129 231 I CA 1.318 62.410 61.300 -0.347 0.000 1.397 231 I CB -0.547 37.186 38.000 -0.445 0.000 1.399 231 I HN 0.534 nan 8.210 nan 0.000 0.537 232 G N 5.234 113.557 108.800 -0.795 0.000 2.168 232 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.257 232 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.257 232 G C 0.993 175.665 174.900 -0.380 0.000 0.997 232 G CA 0.576 45.213 45.100 -0.772 0.000 0.708 232 G HN 1.664 nan 8.290 nan 0.000 0.520 233 G N -1.201 107.363 108.800 -0.394 0.000 2.159 233 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.227 233 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.227 233 G C 0.798 175.612 174.900 -0.143 0.000 0.986 233 G CA 0.855 45.859 45.100 -0.161 0.000 0.651 233 G HN 0.566 nan 8.290 nan 0.000 0.523 234 D N 0.765 121.024 120.400 -0.235 0.000 2.149 234 D HA -0.127 4.511 4.640 -0.002 0.000 0.194 234 D C 2.642 178.837 176.300 -0.174 0.000 1.001 234 D CA 2.060 55.868 54.000 -0.320 0.000 0.849 234 D CB -0.492 39.818 40.800 -0.817 0.000 0.939 234 D HN 0.797 nan 8.370 nan 0.000 0.449 235 A N 0.445 123.133 122.820 -0.220 0.000 1.930 235 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 235 A C 2.041 179.670 177.584 0.075 0.000 1.175 235 A CA 0.886 52.863 52.037 -0.101 0.000 0.627 235 A CB -0.869 18.016 19.000 -0.192 0.000 0.815 235 A HN 0.244 nan 8.150 nan 0.000 0.443 236 W N 0.920 122.259 121.300 0.064 0.000 2.388 236 W HA -0.090 4.569 4.660 -0.003 0.000 0.294 236 W C 2.588 179.154 176.519 0.079 0.000 1.212 236 W CA 1.335 58.726 57.345 0.076 0.000 1.271 236 W CB -1.312 28.201 29.460 0.089 0.000 1.126 236 W HN 0.544 nan 8.180 nan 0.000 0.535 237 S N -1.522 114.349 115.700 0.285 0.000 2.607 237 S HA 0.031 4.499 4.470 -0.002 0.000 0.224 237 S C 1.590 176.285 174.600 0.159 0.000 0.969 237 S CA 0.906 59.223 58.200 0.194 0.000 0.927 237 S CB -0.081 63.210 63.200 0.152 0.000 0.772 237 S HN -0.022 nan 8.310 nan 0.000 0.533 238 S N 1.543 117.374 115.700 0.218 0.000 2.517 238 S HA 0.224 4.692 4.470 -0.002 0.000 0.228 238 S C 1.808 176.567 174.600 0.264 0.000 1.060 238 S CA 0.021 58.424 58.200 0.339 0.000 0.937 238 S CB -0.269 63.074 63.200 0.239 0.000 0.840 238 S HN 0.575 nan 8.310 nan 0.000 0.546 239 R N 1.341 121.956 120.500 0.191 0.000 2.103 239 R HA -0.064 4.274 4.340 -0.002 0.000 0.242 239 R C 2.256 178.641 176.300 0.142 0.000 1.142 239 R CA 1.516 57.709 56.100 0.156 0.000 0.960 239 R CB -0.519 29.901 30.300 0.199 0.000 0.858 239 R HN 0.423 nan 8.270 nan 0.000 0.439 240 I N 0.854 121.518 120.570 0.157 0.000 2.208 240 I HA -0.317 3.851 4.170 -0.002 0.000 0.245 240 I C 1.872 178.063 176.117 0.123 0.000 1.097 240 I CA 1.377 62.757 61.300 0.133 0.000 1.363 240 I CB 0.025 38.114 38.000 0.148 0.000 1.051 240 I HN 0.299 nan 8.210 nan 0.000 0.413 241 L N 0.033 121.321 121.223 0.107 0.000 2.027 241 L HA -0.216 4.123 4.340 -0.002 0.000 0.206 241 L C 2.519 179.445 176.870 0.093 0.000 1.074 241 L CA 1.142 56.030 54.840 0.080 0.000 0.745 241 L CB -0.664 41.354 42.059 -0.068 0.000 0.898 241 L HN 0.280 nan 8.230 nan 0.000 0.433 242 L N -0.352 120.936 121.223 0.108 0.000 2.042 242 L HA -0.212 4.126 4.340 -0.002 0.000 0.210 242 L C 2.547 179.413 176.870 -0.007 0.000 1.076 242 L CA 1.398 56.262 54.840 0.039 0.000 0.749 242 L CB -0.502 41.558 42.059 0.003 0.000 0.893 242 L HN 0.334 nan 8.230 nan 0.000 0.432 243 E N -0.228 119.986 120.200 0.023 0.000 2.216 243 E HA -0.168 4.180 4.350 -0.002 0.000 0.192 243 E C 1.930 178.533 176.600 0.005 0.000 0.988 243 E CA 0.566 56.970 56.400 0.006 0.000 0.834 243 E CB 0.063 29.783 29.700 0.033 0.000 0.772 243 E HN 0.530 nan 8.360 nan 0.000 0.479 244 E N 0.504 120.731 120.200 0.044 0.000 2.268 244 E HA -0.100 4.249 4.350 -0.002 0.000 0.195 244 E C 1.806 178.414 176.600 0.014 0.000 0.995 244 E CA 0.476 56.908 56.400 0.054 0.000 0.836 244 E CB 0.018 29.798 29.700 0.133 0.000 0.763 244 E HN 0.148 nan 8.360 nan 0.000 0.491 245 M N -0.872 118.723 119.600 -0.009 0.000 2.659 245 M HA 0.031 4.509 4.480 -0.002 0.000 0.243 245 M C 0.901 177.105 176.300 -0.159 0.000 1.111 245 M CA 1.042 56.307 55.300 -0.058 0.000 1.070 245 M CB 0.526 33.097 32.600 -0.048 0.000 1.525 245 M HN 0.230 nan 8.290 nan 0.000 0.517 246 G N 0.564 109.265 108.800 -0.164 0.000 2.176 246 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.232 246 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.232 246 G C -0.016 174.684 174.900 -0.334 0.000 0.986 246 G CA 0.009 44.950 45.100 -0.265 0.000 0.643 246 G HN 0.422 nan 8.290 nan 0.000 0.522 247 L N -0.288 120.777 121.223 -0.263 0.000 2.439 247 L HA 0.675 5.013 4.340 -0.002 0.000 0.259 247 L C 0.989 177.821 176.870 -0.064 0.000 1.129 247 L CA -0.932 53.773 54.840 -0.226 0.000 0.803 247 L CB 1.134 43.022 42.059 -0.285 0.000 1.161 247 L HN 0.165 nan 8.230 nan 0.000 0.462 248 R N 0.510 121.019 120.500 0.014 0.000 2.337 248 R HA 0.361 4.700 4.340 -0.002 0.000 0.319 248 R C -1.418 174.928 176.300 0.077 0.000 0.954 248 R CA -0.552 55.586 56.100 0.063 0.000 0.840 248 R CB 1.016 31.380 30.300 0.107 0.000 1.164 248 R HN 0.646 nan 8.270 nan 0.000 0.472 249 C N 5.226 124.567 119.300 0.068 0.000 2.345 249 C HA 0.104 4.563 4.460 -0.002 0.000 0.349 249 C C 1.940 176.991 174.990 0.102 0.000 1.130 249 C CA -0.687 58.376 59.018 0.075 0.000 1.574 249 C CB -0.426 27.356 27.740 0.070 0.000 2.108 249 C HN 0.746 nan 8.230 nan 0.000 0.516 250 V N 2.714 122.694 119.914 0.111 0.000 2.453 250 V HA 0.008 4.126 4.120 -0.002 0.000 0.247 250 V C 1.298 177.441 176.094 0.081 0.000 1.048 250 V CA 1.960 64.324 62.300 0.107 0.000 1.049 250 V CB -0.476 31.396 31.823 0.082 0.000 0.672 250 V HN 0.960 nan 8.190 nan 0.000 0.457 251 A N -1.027 121.858 122.820 0.108 0.000 2.587 251 A HA 0.743 5.062 4.320 -0.002 0.000 0.293 251 A C -1.063 176.636 177.584 0.192 0.000 1.087 251 A CA -0.575 51.553 52.037 0.152 0.000 0.692 251 A CB 1.644 20.791 19.000 0.244 0.000 1.291 251 A HN 0.221 nan 8.150 nan 0.000 0.407 252 Q N 0.373 120.284 119.800 0.184 0.000 2.309 252 Q HA 0.374 4.712 4.340 -0.002 0.000 0.270 252 Q C -2.056 174.035 176.000 0.151 0.000 1.023 252 Q CA -0.080 55.810 55.803 0.144 0.000 0.758 252 Q CB 1.839 30.625 28.738 0.080 0.000 1.247 252 Q HN 0.651 nan 8.270 nan 0.000 0.455 253 W N 1.959 123.147 121.300 -0.187 0.000 2.282 253 W HA 0.275 4.934 4.660 -0.002 0.000 0.322 253 W C 0.519 176.744 176.519 -0.490 0.000 1.011 253 W CA -0.572 56.623 57.345 -0.250 0.000 1.392 253 W CB 1.277 30.608 29.460 -0.216 0.000 1.215 253 W HN 0.596 nan 8.180 nan 0.000 0.394 254 S N 0.866 116.374 115.700 -0.319 0.000 2.900 254 S HA 0.281 4.749 4.470 -0.002 0.000 0.253 254 S C 0.687 175.250 174.600 -0.061 0.000 1.029 254 S CA -0.433 57.696 58.200 -0.120 0.000 1.096 254 S CB 0.006 63.154 63.200 -0.087 0.000 1.067 254 S HN 0.422 nan 8.310 nan 0.000 0.610 255 G N 1.502 110.240 108.800 -0.105 0.000 2.299 255 G HA2 0.352 4.310 3.960 -0.002 0.000 0.256 255 G HA3 0.352 4.310 3.960 -0.002 0.000 0.256 255 G C 0.204 175.078 174.900 -0.044 0.000 1.259 255 G CA 0.412 45.474 45.100 -0.064 0.000 0.943 255 G HN 0.365 nan 8.290 nan 0.000 0.479 256 D N 0.245 120.676 120.400 0.052 0.000 3.012 256 D HA -0.134 4.505 4.640 -0.002 0.000 0.222 256 D C 1.029 177.417 176.300 0.147 0.000 1.167 256 D CA 1.653 55.772 54.000 0.198 0.000 0.854 256 D CB -1.129 39.868 40.800 0.329 0.000 1.107 256 D HN 0.820 nan 8.370 nan 0.000 0.421 257 G N -0.504 108.321 108.800 0.042 0.000 2.476 257 G HA2 0.528 4.487 3.960 -0.002 0.000 0.269 257 G HA3 0.528 4.487 3.960 -0.002 0.000 0.269 257 G C 0.019 174.903 174.900 -0.026 0.000 1.195 257 G CA 0.182 45.270 45.100 -0.021 0.000 0.843 257 G HN 0.575 nan 8.290 nan 0.000 0.545 258 S N 1.071 116.745 115.700 -0.044 0.000 2.607 258 S HA 0.385 4.854 4.470 -0.002 0.000 0.303 258 S C 1.283 175.831 174.600 -0.087 0.000 1.086 258 S CA -0.816 57.366 58.200 -0.029 0.000 0.995 258 S CB 1.864 65.070 63.200 0.009 0.000 1.084 258 S HN 0.597 nan 8.310 nan 0.000 0.507 259 I N 1.580 122.119 120.570 -0.052 0.000 2.286 259 I HA -0.202 3.967 4.170 -0.002 0.000 0.248 259 I C 2.374 178.443 176.117 -0.080 0.000 1.115 259 I CA 1.928 63.185 61.300 -0.071 0.000 1.392 259 I CB -0.343 37.655 38.000 -0.003 0.000 1.065 259 I HN 0.916 nan 8.210 nan 0.000 0.418 260 S N 0.190 115.864 115.700 -0.044 0.000 2.368 260 S HA -0.241 4.228 4.470 -0.002 0.000 0.225 260 S C 1.759 176.314 174.600 -0.074 0.000 1.030 260 S CA 1.408 59.583 58.200 -0.041 0.000 0.999 260 S CB -0.656 62.539 63.200 -0.008 0.000 0.844 260 S HN 0.585 nan 8.310 nan 0.000 0.459 261 E N 1.125 121.280 120.200 -0.075 0.000 2.110 261 E HA -0.047 4.302 4.350 -0.002 0.000 0.193 261 E C 2.025 178.571 176.600 -0.090 0.000 0.988 261 E CA 1.404 57.761 56.400 -0.072 0.000 0.804 261 E CB -0.387 29.289 29.700 -0.041 0.000 0.745 261 E HN 0.592 nan 8.360 nan 0.000 0.458 262 I N 1.115 121.556 120.570 -0.216 0.000 2.202 262 I HA -0.255 3.914 4.170 -0.002 0.000 0.242 262 I C 2.096 178.168 176.117 -0.075 0.000 1.091 262 I CA 1.258 62.362 61.300 -0.327 0.000 1.368 262 I CB -0.222 37.371 38.000 -0.678 0.000 1.058 262 I HN 0.094 nan 8.210 nan 0.000 0.410 263 E N 0.541 120.688 120.200 -0.088 0.000 2.265 263 E HA -0.155 4.194 4.350 -0.002 0.000 0.196 263 E C 2.102 178.649 176.600 -0.089 0.000 0.996 263 E CA 0.861 57.234 56.400 -0.045 0.000 0.832 263 E CB 0.043 29.724 29.700 -0.033 0.000 0.756 263 E HN 0.516 nan 8.360 nan 0.000 0.491 264 L N 0.118 121.254 121.223 -0.145 0.000 2.446 264 L HA -0.013 4.326 4.340 -0.002 0.000 0.219 264 L C 2.149 178.864 176.870 -0.260 0.000 1.116 264 L CA 0.403 55.059 54.840 -0.306 0.000 0.844 264 L CB -0.034 41.742 42.059 -0.471 0.000 0.970 264 L HN 0.093 nan 8.230 nan 0.000 0.457 265 T N 0.557 115.074 114.554 -0.062 0.000 2.737 265 T HA -0.125 4.224 4.350 -0.002 0.000 0.269 265 T C -0.672 173.951 174.700 -0.127 0.000 1.040 265 T CA 1.284 63.392 62.100 0.012 0.000 1.142 265 T CB -0.981 68.076 68.868 0.315 0.000 0.861 265 T HN 0.199 nan 8.240 nan 0.000 0.456 266 P HA -0.022 nan 4.420 nan 0.000 0.229 266 P C 1.079 178.169 177.300 -0.351 0.000 1.150 266 P CA 0.900 63.645 63.100 -0.592 0.000 0.765 266 P CB 0.005 31.016 31.700 -1.148 0.000 0.783 267 K N -0.984 119.294 120.400 -0.204 0.000 2.374 267 K HA 0.112 4.431 4.320 -0.002 0.000 0.196 267 K C 0.968 177.590 176.600 0.037 0.000 1.023 267 K CA 0.129 56.382 56.287 -0.055 0.000 1.103 267 K CB -0.447 32.051 32.500 -0.003 0.000 0.848 267 K HN 0.160 nan 8.250 nan 0.000 0.528 268 V N -0.513 119.402 119.914 0.003 0.000 3.264 268 V HA 0.208 4.327 4.120 -0.002 0.000 0.304 268 V C 0.988 177.125 176.094 0.071 0.000 1.086 268 V CA -0.387 61.952 62.300 0.066 0.000 1.090 268 V CB 0.937 32.790 31.823 0.050 0.000 1.112 268 V HN -0.099 nan 8.190 nan 0.000 0.472 269 K N 0.638 121.104 120.400 0.109 0.000 2.352 269 K HA 0.455 4.773 4.320 -0.002 0.000 0.194 269 K C -0.276 176.359 176.600 0.058 0.000 1.038 269 K CA 0.407 56.746 56.287 0.087 0.000 1.023 269 K CB 0.290 32.866 32.500 0.126 0.000 0.840 269 K HN 0.672 nan 8.250 nan 0.000 0.519 270 L N 0.237 121.518 121.223 0.097 0.000 2.592 270 L HA 0.308 4.646 4.340 -0.002 0.000 0.258 270 L C -1.933 174.983 176.870 0.077 0.000 0.926 270 L CA -0.357 54.527 54.840 0.074 0.000 0.885 270 L CB 1.952 44.059 42.059 0.080 0.000 1.380 270 L HN -0.062 nan 8.230 nan 0.000 0.415 271 N N 4.572 123.315 118.700 0.071 0.000 2.425 271 N HA 0.601 5.340 4.740 -0.002 0.000 0.268 271 N C -1.259 174.298 175.510 0.079 0.000 0.991 271 N CA -0.540 52.527 53.050 0.029 0.000 0.931 271 N CB 1.173 39.655 38.487 -0.008 0.000 1.130 271 N HN 0.491 nan 8.380 nan 0.000 0.493 272 L N 3.345 124.584 121.223 0.026 0.000 2.259 272 L HA 0.360 4.699 4.340 -0.002 0.000 0.288 272 L C -0.493 176.516 176.870 0.231 0.000 1.051 272 L CA -0.804 54.070 54.840 0.056 0.000 0.824 272 L CB 0.905 42.825 42.059 -0.233 0.000 1.206 272 L HN 0.224 nan 8.230 nan 0.000 0.429 273 V N 3.376 123.476 119.914 0.310 0.000 2.385 273 V HA 0.088 4.207 4.120 -0.002 0.000 0.269 273 V C 0.817 176.990 176.094 0.132 0.000 1.043 273 V CA -0.183 62.234 62.300 0.194 0.000 0.906 273 V CB 0.993 32.900 31.823 0.140 0.000 0.995 273 V HN 0.759 nan 8.190 nan 0.000 0.467 274 H N 3.240 122.197 119.070 -0.187 0.000 2.315 274 H HA 0.070 4.624 4.556 -0.003 0.000 0.318 274 H C 1.188 176.336 175.328 -0.300 0.000 1.068 274 H CA 0.772 56.509 56.048 -0.518 0.000 1.465 274 H CB 0.797 30.206 29.762 -0.589 0.000 1.475 274 H HN 0.618 nan 8.280 nan 0.000 0.597 275 C N 2.917 122.135 119.300 -0.137 0.000 2.311 275 C HA 0.041 4.500 4.460 -0.002 0.000 0.357 275 C C 1.734 176.630 174.990 -0.156 0.000 1.086 275 C CA -0.539 58.389 59.018 -0.149 0.000 1.486 275 C CB -2.461 25.291 27.740 0.019 0.000 1.974 275 C HN 0.611 nan 8.230 nan 0.000 0.508 276 Y N 4.405 124.535 120.300 -0.284 0.000 2.128 276 Y HA -0.182 4.367 4.550 -0.002 0.000 0.284 276 Y C 2.436 178.130 175.900 -0.344 0.000 1.154 276 Y CA 2.444 60.371 58.100 -0.288 0.000 1.149 276 Y CB -0.338 37.991 38.460 -0.218 0.000 0.976 276 Y HN 0.692 nan 8.280 nan 0.000 0.505 277 R N 0.861 121.195 120.500 -0.276 0.000 2.094 277 R HA -0.193 4.145 4.340 -0.002 0.000 0.239 277 R C 2.549 178.642 176.300 -0.345 0.000 1.137 277 R CA 2.476 58.376 56.100 -0.334 0.000 0.943 277 R CB -1.086 29.193 30.300 -0.034 0.000 0.850 277 R HN 0.520 nan 8.270 nan 0.000 0.433 278 S N -1.428 114.100 115.700 -0.287 0.000 2.436 278 S HA -0.013 4.455 4.470 -0.002 0.000 0.228 278 S C 1.609 176.082 174.600 -0.212 0.000 1.014 278 S CA 1.082 59.046 58.200 -0.392 0.000 0.950 278 S CB 0.090 62.890 63.200 -0.668 0.000 0.784 278 S HN 0.393 nan 8.310 nan 0.000 0.504 279 M N 1.724 121.126 119.600 -0.331 0.000 2.603 279 M HA 0.295 4.773 4.480 -0.002 0.000 0.380 279 M C 0.872 176.811 176.300 -0.601 0.000 1.158 279 M CA -0.106 54.996 55.300 -0.330 0.000 0.921 279 M CB 0.455 32.921 32.600 -0.223 0.000 1.417 279 M HN 0.535 nan 8.290 nan 0.000 0.523 280 N N -0.301 117.820 118.700 -0.966 0.000 2.331 280 N HA -0.170 4.568 4.740 -0.002 0.000 0.180 280 N C 1.093 176.070 175.510 -0.889 0.000 1.019 280 N CA 1.448 53.803 53.050 -1.157 0.000 0.881 280 N CB -0.329 37.219 38.487 -1.565 0.000 0.972 280 N HN 0.257 nan 8.380 nan 0.000 0.435 281 Y N 0.419 120.418 120.300 -0.501 0.000 2.070 281 Y HA -0.101 4.447 4.550 -0.002 0.000 0.280 281 Y C 2.206 177.975 175.900 -0.219 0.000 1.148 281 Y CA 0.805 58.698 58.100 -0.345 0.000 1.125 281 Y CB -0.823 37.440 38.460 -0.329 0.000 0.975 281 Y HN 0.122 nan 8.280 nan 0.000 0.492 282 I N -0.483 120.066 120.570 -0.034 0.000 2.614 282 I HA -0.209 3.960 4.170 -0.002 0.000 0.258 282 I C 2.119 178.133 176.117 -0.171 0.000 1.189 282 I CA 1.093 62.372 61.300 -0.035 0.000 1.462 282 I CB -0.494 37.478 38.000 -0.047 0.000 1.092 282 I HN 0.070 nan 8.210 nan 0.000 0.442 283 S N 0.368 115.809 115.700 -0.431 0.000 2.355 283 S HA -0.132 4.336 4.470 -0.002 0.000 0.222 283 S C 2.063 176.400 174.600 -0.439 0.000 1.031 283 S CA 1.146 58.978 58.200 -0.613 0.000 0.993 283 S CB -0.270 62.218 63.200 -1.186 0.000 0.859 283 S HN 0.443 nan 8.310 nan 0.000 0.453 284 R N 0.186 120.462 120.500 -0.374 0.000 2.081 284 R HA -0.113 4.225 4.340 -0.002 0.000 0.235 284 R C 2.339 178.686 176.300 0.079 0.000 1.131 284 R CA 1.604 57.711 56.100 0.010 0.000 0.960 284 R CB -0.467 29.855 30.300 0.036 0.000 0.856 284 R HN 0.550 nan 8.270 nan 0.000 0.436 285 H N 0.579 119.638 119.070 -0.019 0.000 2.353 285 H HA -0.028 4.527 4.556 -0.002 0.000 0.300 285 H C 1.945 177.294 175.328 0.036 0.000 1.090 285 H CA 1.860 57.919 56.048 0.018 0.000 1.327 285 H CB -0.022 29.763 29.762 0.037 0.000 1.383 285 H HN 0.048 nan 8.280 nan 0.000 0.508 286 M N -0.147 119.430 119.600 -0.039 0.000 2.229 286 M HA -0.122 4.356 4.480 -0.002 0.000 0.264 286 M C 2.332 178.657 176.300 0.042 0.000 1.063 286 M CA 1.818 57.140 55.300 0.037 0.000 1.114 286 M CB -0.088 32.585 32.600 0.121 0.000 1.387 286 M HN 0.498 nan 8.290 nan 0.000 0.420 287 E N 0.762 121.002 120.200 0.066 0.000 2.046 287 E HA -0.192 4.157 4.350 -0.002 0.000 0.190 287 E C 1.663 178.261 176.600 -0.002 0.000 0.982 287 E CA 1.253 57.711 56.400 0.096 0.000 0.800 287 E CB 0.160 29.985 29.700 0.207 0.000 0.756 287 E HN 0.480 nan 8.360 nan 0.000 0.449 288 E N 0.496 120.669 120.200 -0.044 0.000 2.051 288 E HA -0.209 4.140 4.350 -0.002 0.000 0.192 288 E C 2.039 178.522 176.600 -0.195 0.000 0.991 288 E CA 1.380 57.729 56.400 -0.086 0.000 0.799 288 E CB -0.002 29.666 29.700 -0.053 0.000 0.748 288 E HN 0.085 nan 8.360 nan 0.000 0.449 289 K N -0.515 119.641 120.400 -0.407 0.000 2.137 289 K HA -0.056 4.262 4.320 -0.002 0.000 0.202 289 K C 1.027 177.246 176.600 -0.634 0.000 1.052 289 K CA 0.877 56.792 56.287 -0.619 0.000 0.961 289 K CB 0.231 32.092 32.500 -1.065 0.000 0.741 289 K HN 0.132 nan 8.250 nan 0.000 0.452 290 Y N -0.958 119.273 120.300 -0.115 0.000 2.444 290 Y HA 0.299 4.848 4.550 -0.003 0.000 0.249 290 Y C 1.144 177.025 175.900 -0.032 0.000 1.134 290 Y CA 0.117 58.184 58.100 -0.055 0.000 1.261 290 Y CB 1.193 39.627 38.460 -0.042 0.000 1.143 290 Y HN 0.276 nan 8.280 nan 0.000 0.523 291 G N 1.125 109.963 108.800 0.063 0.000 2.148 291 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.254 291 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.254 291 G C 0.037 174.973 174.900 0.060 0.000 0.981 291 G CA 0.078 45.205 45.100 0.044 0.000 0.670 291 G HN 0.316 nan 8.290 nan 0.000 0.528 292 I N 3.132 123.761 120.570 0.099 0.000 2.379 292 I HA 0.261 4.429 4.170 -0.002 0.000 0.290 292 I C -1.208 174.969 176.117 0.099 0.000 1.063 292 I CA -1.989 59.362 61.300 0.085 0.000 1.351 292 I CB 0.941 38.995 38.000 0.090 0.000 1.410 292 I HN -0.018 nan 8.210 nan 0.000 0.505 293 P HA 0.153 nan 4.420 nan 0.000 0.276 293 P C -1.369 175.987 177.300 0.093 0.000 1.244 293 P CA -0.293 62.810 63.100 0.005 0.000 0.801 293 P CB 0.953 32.599 31.700 -0.089 0.000 1.006 294 W N 2.424 123.698 121.300 -0.044 0.000 3.033 294 W HA 0.674 5.333 4.660 -0.002 0.000 0.336 294 W C -1.369 175.139 176.519 -0.019 0.000 1.173 294 W CA -1.359 55.963 57.345 -0.039 0.000 1.185 294 W CB 1.093 30.522 29.460 -0.052 0.000 1.425 294 W HN 0.341 nan 8.180 nan 0.000 0.536 295 M N 0.535 120.276 119.600 0.234 0.000 2.484 295 M HA 0.571 5.050 4.480 -0.002 0.000 0.289 295 M C -1.360 175.118 176.300 0.297 0.000 1.206 295 M CA -0.695 54.669 55.300 0.107 0.000 0.892 295 M CB 3.252 35.859 32.600 0.011 0.000 1.712 295 M HN 0.446 nan 8.290 nan 0.000 0.462 296 E N 1.805 122.151 120.200 0.244 0.000 2.313 296 E HA 0.543 4.892 4.350 -0.002 0.000 0.272 296 E C -1.657 175.099 176.600 0.261 0.000 1.038 296 E CA -0.306 56.249 56.400 0.258 0.000 0.863 296 E CB 1.259 31.057 29.700 0.163 0.000 1.060 296 E HN 0.606 nan 8.360 nan 0.000 0.402 297 Y N 0.070 120.421 120.300 0.086 0.000 2.644 297 Y HA 0.615 5.163 4.550 -0.003 0.000 0.338 297 Y C -1.377 174.606 175.900 0.138 0.000 1.119 297 Y CA -1.523 56.612 58.100 0.058 0.000 1.060 297 Y CB 1.396 39.841 38.460 -0.026 0.000 1.294 297 Y HN 0.320 nan 8.280 nan 0.000 0.472 298 N N 1.212 119.922 118.700 0.017 0.000 2.500 298 N HA 0.280 5.019 4.740 -0.002 0.000 0.291 298 N C -1.945 173.684 175.510 0.198 0.000 1.092 298 N CA -0.679 52.283 53.050 -0.147 0.000 0.890 298 N CB 0.850 39.018 38.487 -0.532 0.000 1.466 298 N HN 0.663 nan 8.380 nan 0.000 0.507 299 F N 2.469 122.329 119.950 -0.150 0.000 2.750 299 F HA 0.435 4.961 4.527 -0.002 0.000 0.297 299 F C -0.365 175.122 175.800 -0.521 0.000 1.138 299 F CA -0.789 56.988 58.000 -0.372 0.000 1.346 299 F CB -0.429 38.301 39.000 -0.449 0.000 0.965 299 F HN 0.330 nan 8.300 nan 0.000 0.514 300 F N 0.810 120.663 119.950 -0.163 0.000 2.334 300 F HA 0.568 5.094 4.527 -0.003 0.000 0.367 300 F C 0.826 176.388 175.800 -0.397 0.000 1.115 300 F CA -0.742 57.094 58.000 -0.274 0.000 1.116 300 F CB 0.604 39.447 39.000 -0.261 0.000 1.230 300 F HN 0.189 nan 8.300 nan 0.000 0.484 301 G N 5.184 113.808 108.800 -0.292 0.000 2.705 301 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.686 301 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.686 301 G C -2.150 172.287 174.900 -0.772 0.000 1.285 301 G CA -0.860 43.883 45.100 -0.595 0.000 0.800 301 G HN 0.389 nan 8.290 nan 0.000 0.611 302 P HA -0.127 nan 4.420 nan 0.000 0.216 302 P C 1.815 178.674 177.300 -0.734 0.000 1.153 302 P CA 2.299 64.791 63.100 -1.014 0.000 0.848 302 P CB -0.066 30.547 31.700 -1.811 0.000 0.787 303 T N 0.836 115.014 114.554 -0.626 0.000 2.652 303 T HA -0.113 4.236 4.350 -0.002 0.000 0.267 303 T C 1.872 176.402 174.700 -0.284 0.000 1.039 303 T CA 1.418 63.289 62.100 -0.382 0.000 1.153 303 T CB -0.406 68.293 68.868 -0.282 0.000 0.863 303 T HN 0.142 nan 8.240 nan 0.000 0.428 304 K N 0.876 121.105 120.400 -0.284 0.000 2.097 304 K HA -0.006 4.312 4.320 -0.002 0.000 0.205 304 K C 2.524 179.017 176.600 -0.179 0.000 1.050 304 K CA 1.170 57.336 56.287 -0.202 0.000 0.938 304 K CB -0.876 31.504 32.500 -0.199 0.000 0.718 304 K HN 0.348 nan 8.250 nan 0.000 0.442 305 T N 2.080 116.422 114.554 -0.353 0.000 2.737 305 T HA -0.039 4.310 4.350 -0.002 0.000 0.265 305 T C 2.107 176.598 174.700 -0.349 0.000 1.038 305 T CA 0.948 62.728 62.100 -0.533 0.000 1.144 305 T CB -0.155 68.012 68.868 -1.168 0.000 0.866 305 T HN 0.108 nan 8.240 nan 0.000 0.434 306 I N 0.960 121.382 120.570 -0.246 0.000 2.179 306 I HA -0.178 3.991 4.170 -0.002 0.000 0.242 306 I C 2.774 178.874 176.117 -0.028 0.000 1.088 306 I CA 1.440 62.708 61.300 -0.054 0.000 1.357 306 I CB -0.329 37.656 38.000 -0.025 0.000 1.051 306 I HN 0.352 nan 8.210 nan 0.000 0.409 307 E N 0.726 120.894 120.200 -0.053 0.000 2.077 307 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 307 E C 2.199 178.821 176.600 0.036 0.000 0.989 307 E CA 1.689 58.080 56.400 -0.015 0.000 0.800 307 E CB 0.104 29.780 29.700 -0.041 0.000 0.746 307 E HN 0.372 nan 8.360 nan 0.000 0.452 308 S N 0.641 116.390 115.700 0.082 0.000 2.355 308 S HA -0.086 4.382 4.470 -0.002 0.000 0.222 308 S C 1.964 176.672 174.600 0.180 0.000 1.031 308 S CA 0.857 59.175 58.200 0.198 0.000 0.993 308 S CB -0.223 63.246 63.200 0.448 0.000 0.859 308 S HN 0.265 nan 8.310 nan 0.000 0.453 309 L N 0.672 121.990 121.223 0.158 0.000 2.042 309 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 309 L C 2.757 179.678 176.870 0.087 0.000 1.076 309 L CA 1.318 56.229 54.840 0.118 0.000 0.749 309 L CB -0.346 41.750 42.059 0.061 0.000 0.893 309 L HN 0.182 nan 8.230 nan 0.000 0.432 310 R N -0.221 120.321 120.500 0.070 0.000 2.073 310 R HA -0.125 4.214 4.340 -0.002 0.000 0.234 310 R C 2.353 178.690 176.300 0.063 0.000 1.134 310 R CA 1.567 57.703 56.100 0.060 0.000 0.952 310 R CB -0.513 29.813 30.300 0.044 0.000 0.850 310 R HN 0.375 nan 8.270 nan 0.000 0.433 311 A N 0.217 123.073 122.820 0.060 0.000 1.898 311 A HA -0.118 4.200 4.320 -0.002 0.000 0.216 311 A C 2.152 179.777 177.584 0.069 0.000 1.181 311 A CA 1.357 53.424 52.037 0.051 0.000 0.620 311 A CB -0.522 18.506 19.000 0.045 0.000 0.819 311 A HN 0.287 nan 8.150 nan 0.000 0.442 312 I N -0.325 120.299 120.570 0.090 0.000 2.202 312 I HA -0.243 3.925 4.170 -0.002 0.000 0.242 312 I C 2.975 179.246 176.117 0.258 0.000 1.091 312 I CA 0.991 62.372 61.300 0.136 0.000 1.368 312 I CB -0.357 37.688 38.000 0.076 0.000 1.058 312 I HN 0.342 nan 8.210 nan 0.000 0.410 313 A N 0.861 123.793 122.820 0.188 0.000 1.940 313 A HA -0.196 4.123 4.320 -0.002 0.000 0.219 313 A C 2.496 180.219 177.584 0.232 0.000 1.176 313 A CA 1.843 54.006 52.037 0.210 0.000 0.631 313 A CB -0.843 18.215 19.000 0.097 0.000 0.814 313 A HN 0.445 nan 8.150 nan 0.000 0.446 314 A N -0.942 121.959 122.820 0.134 0.000 2.131 314 A HA -0.114 4.205 4.320 -0.002 0.000 0.220 314 A C 1.925 179.538 177.584 0.048 0.000 1.158 314 A CA 2.046 54.131 52.037 0.080 0.000 0.665 314 A CB -0.306 18.717 19.000 0.038 0.000 0.795 314 A HN 0.376 nan 8.150 nan 0.000 0.460 315 K N -1.476 118.946 120.400 0.037 0.000 2.432 315 K HA 0.231 4.550 4.320 -0.002 0.000 0.196 315 K C -0.423 175.939 176.600 -0.396 0.000 1.038 315 K CA 0.344 56.505 56.287 -0.210 0.000 0.986 315 K CB -0.145 32.143 32.500 -0.353 0.000 0.782 315 K HN 0.498 nan 8.250 nan 0.000 0.485 316 F N -0.294 119.689 119.950 0.055 0.000 2.697 316 F HA 0.235 4.760 4.527 -0.003 0.000 0.386 316 F C 0.596 176.452 175.800 0.093 0.000 1.154 316 F CA -1.772 56.291 58.000 0.105 0.000 1.108 316 F CB 0.200 39.308 39.000 0.179 0.000 1.429 316 F HN -0.082 nan 8.300 nan 0.000 0.509 317 D N -0.490 120.128 120.400 0.363 0.000 2.372 317 D HA 0.043 4.681 4.640 -0.002 0.000 0.243 317 D C 0.573 176.966 176.300 0.156 0.000 1.297 317 D CA -0.158 53.971 54.000 0.216 0.000 0.958 317 D CB 0.196 41.129 40.800 0.222 0.000 1.114 317 D HN 0.648 nan 8.370 nan 0.000 0.496 318 E N -0.712 119.550 120.200 0.102 0.000 2.209 318 E HA -0.204 4.145 4.350 -0.002 0.000 0.196 318 E C 1.961 178.588 176.600 0.045 0.000 0.993 318 E CA 1.396 57.836 56.400 0.066 0.000 0.819 318 E CB -0.244 29.485 29.700 0.049 0.000 0.745 318 E HN 0.584 nan 8.360 nan 0.000 0.477 319 S N 0.900 116.628 115.700 0.047 0.000 2.383 319 S HA -0.112 4.356 4.470 -0.002 0.000 0.227 319 S C 2.013 176.575 174.600 -0.064 0.000 1.026 319 S CA 0.552 58.750 58.200 -0.004 0.000 0.981 319 S CB -0.128 63.074 63.200 0.002 0.000 0.818 319 S HN 0.071 nan 8.310 nan 0.000 0.472 320 I N 2.449 122.975 120.570 -0.074 0.000 2.286 320 I HA -0.078 4.090 4.170 -0.002 0.000 0.245 320 I C 2.799 178.891 176.117 -0.042 0.000 1.104 320 I CA 1.145 62.361 61.300 -0.139 0.000 1.397 320 I CB -1.704 36.205 38.000 -0.152 0.000 1.072 320 I HN 0.439 nan 8.210 nan 0.000 0.417 321 Q N 0.418 120.231 119.800 0.021 0.000 2.170 321 Q HA -0.237 4.102 4.340 -0.002 0.000 0.203 321 Q C 2.232 178.241 176.000 0.016 0.000 0.976 321 Q CA 1.403 57.225 55.803 0.033 0.000 0.858 321 Q CB -0.117 28.650 28.738 0.049 0.000 0.907 321 Q HN 0.462 nan 8.270 nan 0.000 0.433 322 K N 1.354 121.756 120.400 0.003 0.000 2.031 322 K HA -0.139 4.180 4.320 -0.002 0.000 0.205 322 K C 1.805 178.401 176.600 -0.008 0.000 1.049 322 K CA 1.093 57.379 56.287 -0.000 0.000 0.939 322 K CB 0.138 32.636 32.500 -0.005 0.000 0.717 322 K HN -0.003 nan 8.250 nan 0.000 0.438 323 K N 0.388 120.771 120.400 -0.028 0.000 2.147 323 K HA -0.163 4.156 4.320 -0.002 0.000 0.205 323 K C 2.338 178.937 176.600 -0.002 0.000 1.049 323 K CA 1.265 57.534 56.287 -0.031 0.000 0.936 323 K CB -0.338 32.118 32.500 -0.073 0.000 0.722 323 K HN 0.299 nan 8.250 nan 0.000 0.446 324 C N 1.898 121.199 119.300 0.002 0.000 2.413 324 C HA -0.116 4.343 4.460 -0.002 0.000 0.276 324 C C 2.380 177.402 174.990 0.053 0.000 1.236 324 C CA 1.120 60.158 59.018 0.033 0.000 1.735 324 C CB -0.561 27.200 27.740 0.036 0.000 2.031 324 C HN 0.398 nan 8.230 nan 0.000 0.474 325 E N 0.669 120.892 120.200 0.038 0.000 2.204 325 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 325 E C 2.062 178.682 176.600 0.034 0.000 0.989 325 E CA 1.192 57.616 56.400 0.040 0.000 0.824 325 E CB -0.501 29.216 29.700 0.027 0.000 0.756 325 E HN 0.761 nan 8.360 nan 0.000 0.477 326 E N 0.226 120.440 120.200 0.023 0.000 2.072 326 E HA -0.090 4.258 4.350 -0.002 0.000 0.190 326 E C 2.193 178.809 176.600 0.026 0.000 0.982 326 E CA 0.874 57.280 56.400 0.009 0.000 0.803 326 E CB 0.081 29.779 29.700 -0.003 0.000 0.755 326 E HN 0.020 nan 8.360 nan 0.000 0.453 327 V N 1.536 121.494 119.914 0.073 0.000 2.343 327 V HA -0.245 3.874 4.120 -0.002 0.000 0.247 327 V C 2.241 178.458 176.094 0.203 0.000 1.051 327 V CA 1.462 63.860 62.300 0.164 0.000 1.036 327 V CB -0.348 31.599 31.823 0.206 0.000 0.654 327 V HN 0.261 nan 8.190 nan 0.000 0.451 328 I N 0.410 121.071 120.570 0.152 0.000 2.286 328 I HA -0.237 3.932 4.170 -0.002 0.000 0.248 328 I C 2.567 178.718 176.117 0.057 0.000 1.115 328 I CA 1.481 62.863 61.300 0.137 0.000 1.392 328 I CB -0.452 37.633 38.000 0.142 0.000 1.065 328 I HN 0.297 nan 8.210 nan 0.000 0.418 329 A N 0.416 123.248 122.820 0.020 0.000 1.968 329 A HA -0.210 4.108 4.320 -0.002 0.000 0.217 329 A C 2.375 179.896 177.584 -0.104 0.000 1.169 329 A CA 1.439 53.454 52.037 -0.037 0.000 0.638 329 A CB -0.406 18.574 19.000 -0.034 0.000 0.812 329 A HN 0.355 nan 8.150 nan 0.000 0.446 330 K N -1.327 118.998 120.400 -0.125 0.000 2.026 330 K HA -0.174 4.144 4.320 -0.002 0.000 0.208 330 K C 1.544 177.901 176.600 -0.406 0.000 1.048 330 K CA 1.783 57.903 56.287 -0.278 0.000 0.929 330 K CB -0.328 31.951 32.500 -0.369 0.000 0.713 330 K HN 0.512 nan 8.250 nan 0.000 0.439 331 Y N 0.926 121.074 120.300 -0.255 0.000 2.519 331 Y HA 0.018 4.566 4.550 -0.003 0.000 0.287 331 Y C 2.206 177.863 175.900 -0.406 0.000 1.128 331 Y CA 0.734 58.604 58.100 -0.383 0.000 1.282 331 Y CB -0.013 37.918 38.460 -0.882 0.000 1.027 331 Y HN 0.096 nan 8.280 nan 0.000 0.551 332 K N 1.108 121.352 120.400 -0.260 0.000 2.034 332 K HA -0.202 4.116 4.320 -0.002 0.000 0.214 332 K C -0.828 175.294 176.600 -0.796 0.000 1.051 332 K CA 2.113 58.057 56.287 -0.572 0.000 0.931 332 K CB -1.045 31.278 32.500 -0.295 0.000 0.715 332 K HN 0.163 nan 8.250 nan 0.000 0.446 333 P HA -0.129 nan 4.420 nan 0.000 0.223 333 P C 0.305 177.443 177.300 -0.270 0.000 1.151 333 P CA 1.344 64.234 63.100 -0.351 0.000 0.787 333 P CB 0.112 31.678 31.700 -0.224 0.000 0.788 334 E N -0.024 120.056 120.200 -0.201 0.000 2.033 334 E HA -0.101 4.248 4.350 -0.002 0.000 0.189 334 E C 2.207 178.876 176.600 0.116 0.000 0.979 334 E CA 0.968 57.367 56.400 -0.002 0.000 0.802 334 E CB -0.573 29.201 29.700 0.123 0.000 0.763 334 E HN 0.486 nan 8.360 nan 0.000 0.449 335 W N 1.505 122.879 121.300 0.123 0.000 2.519 335 W HA 0.023 4.681 4.660 -0.004 0.000 0.266 335 W C 1.027 177.672 176.519 0.210 0.000 1.253 335 W CA 0.424 57.920 57.345 0.252 0.000 1.274 335 W CB -0.377 29.219 29.460 0.226 0.000 1.114 335 W HN 0.002 nan 8.180 nan 0.000 0.596 336 E N 1.212 121.161 120.200 -0.419 0.000 2.152 336 E HA -0.091 4.258 4.350 -0.002 0.000 0.192 336 E C 2.592 179.162 176.600 -0.051 0.000 0.983 336 E CA 1.229 57.418 56.400 -0.351 0.000 0.818 336 E CB -0.164 29.164 29.700 -0.619 0.000 0.758 336 E HN 0.295 nan 8.360 nan 0.000 0.467 337 A N 0.995 123.792 122.820 -0.037 0.000 1.929 337 A HA -0.088 4.231 4.320 -0.002 0.000 0.216 337 A C 2.461 180.099 177.584 0.090 0.000 1.176 337 A CA 0.750 52.791 52.037 0.008 0.000 0.628 337 A CB -0.416 18.581 19.000 -0.005 0.000 0.816 337 A HN 0.082 nan 8.150 nan 0.000 0.444 338 V N -0.393 119.649 119.914 0.213 0.000 2.307 338 V HA -0.214 3.904 4.120 -0.002 0.000 0.245 338 V C 2.584 178.872 176.094 0.323 0.000 1.045 338 V CA 1.993 64.475 62.300 0.302 0.000 1.024 338 V CB -0.629 31.408 31.823 0.356 0.000 0.651 338 V HN 0.371 nan 8.190 nan 0.000 0.449 339 V N 0.291 120.440 119.914 0.393 0.000 2.295 339 V HA -0.247 3.871 4.120 -0.002 0.000 0.246 339 V C 2.716 178.922 176.094 0.187 0.000 1.049 339 V CA 1.971 64.486 62.300 0.358 0.000 1.024 339 V CB -1.146 30.933 31.823 0.426 0.000 0.648 339 V HN 0.559 nan 8.190 nan 0.000 0.447 340 A N -0.281 122.606 122.820 0.112 0.000 1.940 340 A HA -0.297 4.022 4.320 -0.002 0.000 0.219 340 A C 2.350 179.918 177.584 -0.027 0.000 1.176 340 A CA 2.404 54.460 52.037 0.032 0.000 0.631 340 A CB -0.440 18.557 19.000 -0.006 0.000 0.814 340 A HN 0.557 nan 8.150 nan 0.000 0.446 341 K N -2.096 118.250 120.400 -0.090 0.000 2.044 341 K HA -0.078 4.241 4.320 -0.002 0.000 0.204 341 K C 1.683 178.059 176.600 -0.373 0.000 1.049 341 K CA 1.379 57.484 56.287 -0.302 0.000 0.945 341 K CB -0.210 31.968 32.500 -0.537 0.000 0.724 341 K HN 0.511 nan 8.250 nan 0.000 0.440 342 Y N 0.166 120.468 120.300 0.004 0.000 2.476 342 Y HA 0.157 4.706 4.550 -0.003 0.000 0.283 342 Y C 2.302 178.206 175.900 0.006 0.000 1.109 342 Y CA 0.333 58.422 58.100 -0.018 0.000 1.246 342 Y CB -0.092 38.319 38.460 -0.080 0.000 1.068 342 Y HN -0.002 nan 8.280 nan 0.000 0.552 343 R N 1.053 121.657 120.500 0.174 0.000 2.091 343 R HA -0.130 4.208 4.340 -0.002 0.000 0.238 343 R C -0.893 175.462 176.300 0.091 0.000 1.136 343 R CA 1.578 57.762 56.100 0.139 0.000 0.959 343 R CB -1.301 29.088 30.300 0.149 0.000 0.856 343 R HN 0.227 nan 8.270 nan 0.000 0.437 344 P HA -0.105 nan 4.420 nan 0.000 0.225 344 P C 0.393 177.717 177.300 0.041 0.000 1.148 344 P CA 1.256 64.380 63.100 0.041 0.000 0.779 344 P CB -0.090 31.621 31.700 0.018 0.000 0.780 345 R N -0.958 119.576 120.500 0.057 0.000 2.280 345 R HA 0.247 4.586 4.340 -0.002 0.000 0.195 345 R C 1.904 178.240 176.300 0.061 0.000 0.935 345 R CA 0.457 56.594 56.100 0.061 0.000 1.033 345 R CB -0.119 30.233 30.300 0.086 0.000 0.964 345 R HN 0.216 nan 8.270 nan 0.000 0.489 346 L N -0.490 120.773 121.223 0.066 0.000 2.966 346 L HA 0.221 4.560 4.340 -0.002 0.000 0.262 346 L C 0.049 176.950 176.870 0.051 0.000 1.165 346 L CA -0.357 54.514 54.840 0.051 0.000 0.978 346 L CB 0.433 42.522 42.059 0.050 0.000 1.337 346 L HN -0.030 nan 8.230 nan 0.000 0.563 347 E N 1.403 121.636 120.200 0.055 0.000 2.694 347 E HA 0.146 4.495 4.350 -0.002 0.000 0.250 347 E C 1.327 177.947 176.600 0.032 0.000 0.963 347 E CA 1.346 57.776 56.400 0.049 0.000 0.949 347 E CB 0.216 29.943 29.700 0.045 0.000 0.911 347 E HN 0.346 nan 8.360 nan 0.000 0.500 348 G N 4.082 112.899 108.800 0.029 0.000 2.234 348 G HA2 -0.289 3.669 3.960 -0.002 0.000 0.260 348 G HA3 -0.289 3.669 3.960 -0.002 0.000 0.260 348 G C 0.015 174.913 174.900 -0.002 0.000 0.987 348 G CA 0.352 45.459 45.100 0.013 0.000 0.625 348 G HN 0.500 nan 8.290 nan 0.000 0.532 349 K N 1.076 121.476 120.400 -0.001 0.000 2.436 349 K HA 0.351 4.670 4.320 -0.002 0.000 0.275 349 K C 0.792 177.363 176.600 -0.049 0.000 0.999 349 K CA 0.093 56.364 56.287 -0.026 0.000 0.980 349 K CB 0.517 33.002 32.500 -0.025 0.000 0.919 349 K HN 0.499 nan 8.250 nan 0.000 0.484 350 R N 0.824 121.278 120.500 -0.076 0.000 2.407 350 R HA 0.431 4.769 4.340 -0.002 0.000 0.303 350 R C -0.433 175.772 176.300 -0.158 0.000 0.981 350 R CA -0.720 55.318 56.100 -0.104 0.000 0.905 350 R CB 1.216 31.465 30.300 -0.084 0.000 1.099 350 R HN 0.198 nan 8.270 nan 0.000 0.459 351 V N 3.678 123.461 119.914 -0.218 0.000 2.680 351 V HA 0.478 4.596 4.120 -0.002 0.000 0.309 351 V C -0.139 175.815 176.094 -0.235 0.000 1.052 351 V CA -0.822 61.297 62.300 -0.302 0.000 0.908 351 V CB 1.963 33.425 31.823 -0.602 0.000 1.001 351 V HN 0.696 nan 8.190 nan 0.000 0.431 352 M N 4.710 124.203 119.600 -0.179 0.000 2.311 352 M HA 0.635 5.114 4.480 -0.002 0.000 0.325 352 M C -1.334 174.965 176.300 -0.003 0.000 1.061 352 M CA -0.323 54.958 55.300 -0.032 0.000 0.957 352 M CB 1.915 34.539 32.600 0.040 0.000 1.646 352 M HN 0.463 nan 8.290 nan 0.000 0.434 353 L N 2.641 123.894 121.223 0.051 0.000 2.341 353 L HA 0.646 4.984 4.340 -0.002 0.000 0.267 353 L C -1.476 175.503 176.870 0.183 0.000 1.009 353 L CA -1.017 53.845 54.840 0.036 0.000 0.819 353 L CB 2.011 44.006 42.059 -0.108 0.000 1.323 353 L HN 0.566 nan 8.230 nan 0.000 0.425 354 Y N 2.673 122.948 120.300 -0.040 0.000 2.274 354 Y HA 0.609 5.157 4.550 -0.002 0.000 0.323 354 Y C -1.200 174.643 175.900 -0.096 0.000 1.171 354 Y CA -0.721 57.325 58.100 -0.090 0.000 1.163 354 Y CB 0.695 38.959 38.460 -0.328 0.000 1.183 354 Y HN 0.419 nan 8.280 nan 0.000 0.424 355 I N 1.940 122.103 120.570 -0.678 0.000 4.020 355 I HA 0.655 4.823 4.170 -0.002 0.000 0.256 355 I C 1.058 176.769 176.117 -0.677 0.000 1.058 355 I CA -0.797 60.130 61.300 -0.622 0.000 1.397 355 I CB 0.664 38.330 38.000 -0.555 0.000 1.298 355 I HN 0.551 nan 8.210 nan 0.000 0.416 356 G N -0.313 108.171 108.800 -0.527 0.000 2.655 356 G HA2 0.307 4.266 3.960 -0.002 0.000 0.217 356 G HA3 0.307 4.266 3.960 -0.002 0.000 0.217 356 G C 0.942 175.210 174.900 -1.053 0.000 1.279 356 G CA 0.863 45.532 45.100 -0.717 0.000 0.870 356 G HN 0.794 nan 8.290 nan 0.000 0.560 357 G N -1.328 107.258 108.800 -0.357 0.000 3.873 357 G HA2 0.378 4.336 3.960 -0.002 0.000 0.232 357 G HA3 0.378 4.336 3.960 -0.002 0.000 0.232 357 G C 0.597 175.556 174.900 0.098 0.000 1.097 357 G CA 0.708 45.765 45.100 -0.072 0.000 0.889 357 G HN 0.429 nan 8.290 nan 0.000 0.532 358 L N -0.834 120.425 121.223 0.060 0.000 2.692 358 L HA 0.497 4.836 4.340 -0.002 0.000 0.175 358 L C 2.289 179.100 176.870 -0.098 0.000 1.112 358 L CA 0.518 55.330 54.840 -0.046 0.000 0.908 358 L CB -0.434 41.526 42.059 -0.165 0.000 1.672 358 L HN -0.066 nan 8.230 nan 0.000 0.500 359 R N 0.666 121.093 120.500 -0.121 0.000 2.133 359 R HA -0.164 4.174 4.340 -0.002 0.000 0.247 359 R C -0.843 175.287 176.300 -0.283 0.000 1.151 359 R CA 2.089 58.084 56.100 -0.174 0.000 0.971 359 R CB -1.714 28.506 30.300 -0.132 0.000 0.866 359 R HN 0.383 nan 8.270 nan 0.000 0.447 360 P HA -0.216 nan 4.420 nan 0.000 0.218 360 P C 0.749 177.781 177.300 -0.447 0.000 1.146 360 P CA 1.592 64.311 63.100 -0.633 0.000 0.813 360 P CB -0.002 30.887 31.700 -1.352 0.000 0.778 361 R N -3.297 117.031 120.500 -0.287 0.000 2.257 361 R HA 0.130 4.469 4.340 -0.002 0.000 0.195 361 R C 1.851 178.122 176.300 -0.049 0.000 0.921 361 R CA 0.186 56.214 56.100 -0.119 0.000 1.069 361 R CB -1.149 29.156 30.300 0.007 0.000 1.115 361 R HN 0.064 nan 8.270 nan 0.000 0.571 362 H N 1.339 120.291 119.070 -0.197 0.000 2.456 362 H HA -0.037 4.518 4.556 -0.002 0.000 0.296 362 H C 1.849 176.986 175.328 -0.317 0.000 1.079 362 H CA 1.868 57.800 56.048 -0.193 0.000 1.322 362 H CB 0.377 30.066 29.762 -0.122 0.000 1.388 362 H HN 0.228 nan 8.280 nan 0.000 0.538 363 V N -2.241 117.440 119.914 -0.387 0.000 3.608 363 V HA 0.034 4.152 4.120 -0.002 0.000 0.269 363 V C 2.058 178.059 176.094 -0.155 0.000 1.245 363 V CA 0.476 62.468 62.300 -0.514 0.000 1.138 363 V CB -0.545 30.943 31.823 -0.558 0.000 0.841 363 V HN 0.270 nan 8.190 nan 0.000 0.451 364 I N 2.473 123.004 120.570 -0.065 0.000 2.151 364 I HA -0.190 3.979 4.170 -0.002 0.000 0.243 364 I C 2.806 178.933 176.117 0.017 0.000 1.080 364 I CA 2.143 63.459 61.300 0.026 0.000 1.339 364 I CB -1.068 36.909 38.000 -0.039 0.000 1.039 364 I HN 0.451 nan 8.210 nan 0.000 0.409 365 G N 0.423 109.177 108.800 -0.077 0.000 2.440 365 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.218 365 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.218 365 G C 1.856 176.696 174.900 -0.101 0.000 1.154 365 G CA 0.932 45.974 45.100 -0.097 0.000 0.767 365 G HN 0.525 nan 8.290 nan 0.000 0.552 366 A N -0.075 122.641 122.820 -0.173 0.000 1.902 366 A HA 0.013 4.332 4.320 -0.002 0.000 0.217 366 A C 2.235 179.841 177.584 0.037 0.000 1.181 366 A CA 1.553 53.467 52.037 -0.205 0.000 0.623 366 A CB -0.607 17.987 19.000 -0.678 0.000 0.818 366 A HN 0.394 nan 8.150 nan 0.000 0.443 367 Y N 0.309 120.677 120.300 0.113 0.000 2.242 367 Y HA -0.146 4.402 4.550 -0.003 0.000 0.291 367 Y C 2.456 178.427 175.900 0.117 0.000 1.137 367 Y CA 1.721 59.936 58.100 0.192 0.000 1.181 367 Y CB -0.275 38.242 38.460 0.096 0.000 0.989 367 Y HN 0.447 nan 8.280 nan 0.000 0.527 368 E N -0.409 119.909 120.200 0.197 0.000 2.204 368 E HA -0.181 4.167 4.350 -0.002 0.000 0.194 368 E C 1.253 177.916 176.600 0.105 0.000 0.989 368 E CA 1.053 57.522 56.400 0.115 0.000 0.824 368 E CB -0.114 29.616 29.700 0.049 0.000 0.756 368 E HN 0.449 nan 8.360 nan 0.000 0.477 369 D N 0.285 120.746 120.400 0.102 0.000 2.350 369 D HA -0.062 4.577 4.640 -0.002 0.000 0.216 369 D C 1.174 177.631 176.300 0.260 0.000 0.968 369 D CA 0.763 54.827 54.000 0.106 0.000 0.894 369 D CB 0.240 41.002 40.800 -0.062 0.000 0.909 369 D HN 0.192 nan 8.370 nan 0.000 0.520 370 L N -0.996 120.387 121.223 0.267 0.000 2.910 370 L HA 0.265 4.603 4.340 -0.002 0.000 0.252 370 L C 1.206 178.175 176.870 0.165 0.000 1.195 370 L CA -0.090 54.893 54.840 0.238 0.000 1.003 370 L CB 0.508 42.685 42.059 0.198 0.000 1.328 370 L HN -0.009 nan 8.230 nan 0.000 0.540 371 G N 0.570 109.456 108.800 0.144 0.000 2.153 371 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.252 371 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.252 371 G C 0.234 175.188 174.900 0.091 0.000 0.994 371 G CA 0.303 45.465 45.100 0.102 0.000 0.698 371 G HN 0.301 nan 8.290 nan 0.000 0.521 372 M N -0.222 119.454 119.600 0.126 0.000 2.359 372 M HA 0.512 4.991 4.480 -0.002 0.000 0.322 372 M C 0.310 176.649 176.300 0.065 0.000 1.166 372 M CA -0.424 54.939 55.300 0.104 0.000 1.067 372 M CB 1.554 34.269 32.600 0.191 0.000 1.523 372 M HN 0.261 nan 8.290 nan 0.000 0.467 373 E N 1.404 121.602 120.200 -0.004 0.000 2.176 373 E HA 0.407 4.755 4.350 -0.002 0.000 0.267 373 E C -1.680 174.859 176.600 -0.102 0.000 0.893 373 E CA -0.656 55.723 56.400 -0.035 0.000 0.761 373 E CB 1.640 31.321 29.700 -0.032 0.000 1.133 373 E HN 0.469 nan 8.360 nan 0.000 0.409 374 V N 6.161 126.009 119.914 -0.111 0.000 2.372 374 V HA 0.034 4.153 4.120 -0.002 0.000 0.261 374 V C 1.169 177.196 176.094 -0.112 0.000 1.055 374 V CA -0.173 62.029 62.300 -0.164 0.000 0.930 374 V CB 0.677 32.403 31.823 -0.161 0.000 1.031 374 V HN 0.704 nan 8.190 nan 0.000 0.479 375 V N 2.031 121.884 119.914 -0.103 0.000 3.608 375 V HA 0.588 4.707 4.120 -0.002 0.000 0.269 375 V C 0.795 176.859 176.094 -0.050 0.000 1.245 375 V CA 0.805 63.063 62.300 -0.070 0.000 1.138 375 V CB -0.186 31.601 31.823 -0.060 0.000 0.841 375 V HN 0.802 nan 8.190 nan 0.000 0.451 376 G N -1.456 107.317 108.800 -0.045 0.000 2.755 376 G HA2 0.549 4.507 3.960 -0.002 0.000 0.297 376 G HA3 0.549 4.507 3.960 -0.002 0.000 0.297 376 G C -1.239 173.620 174.900 -0.067 0.000 1.441 376 G CA 0.196 45.296 45.100 0.000 0.000 0.964 376 G HN 0.258 nan 8.290 nan 0.000 0.540 377 T N -0.991 113.350 114.554 -0.355 0.000 2.840 377 T HA 0.851 5.200 4.350 -0.002 0.000 0.317 377 T C -0.324 173.893 174.700 -0.806 0.000 1.401 377 T CA 0.453 62.308 62.100 -0.408 0.000 1.028 377 T CB 1.717 70.401 68.868 -0.305 0.000 1.317 377 T HN 1.983 nan 8.240 nan 0.000 0.495 378 G N 1.101 109.612 108.800 -0.482 0.000 2.523 378 G HA2 0.607 4.566 3.960 -0.002 0.000 0.291 378 G HA3 0.607 4.566 3.960 -0.002 0.000 0.291 378 G C -2.554 172.231 174.900 -0.192 0.000 1.450 378 G CA -0.564 44.424 45.100 -0.187 0.000 0.790 378 G HN 0.581 nan 8.290 nan 0.000 0.496 379 Y N -0.354 119.947 120.300 0.000 0.000 2.485 379 Y HA 0.485 5.034 4.550 -0.003 0.000 0.345 379 Y C 1.372 177.145 175.900 -0.211 0.000 0.998 379 Y CA -0.859 57.046 58.100 -0.325 0.000 1.059 379 Y CB 2.438 40.679 38.460 -0.366 0.000 1.234 379 Y HN 0.651 nan 8.280 nan 0.000 0.461 380 E N 1.277 121.258 120.200 -0.365 0.000 2.072 380 E HA -0.096 4.253 4.350 -0.002 0.000 0.190 380 E C 0.020 176.700 176.600 0.133 0.000 0.982 380 E CA 1.482 57.851 56.400 -0.052 0.000 0.803 380 E CB 0.037 29.720 29.700 -0.028 0.000 0.755 380 E HN 0.661 nan 8.360 nan 0.000 0.453 381 F N -2.165 117.892 119.950 0.179 0.000 2.856 381 F HA 0.568 5.094 4.527 -0.002 0.000 0.333 381 F C -0.012 175.904 175.800 0.194 0.000 1.200 381 F CA -1.087 57.019 58.000 0.176 0.000 1.128 381 F CB -0.390 38.679 39.000 0.114 0.000 1.172 381 F HN -0.222 nan 8.300 nan 0.000 0.511 382 A N 0.991 123.807 122.820 -0.005 0.000 2.406 382 A HA 0.410 4.729 4.320 -0.002 0.000 0.243 382 A C -0.051 177.682 177.584 0.249 0.000 1.082 382 A CA 0.014 51.956 52.037 -0.158 0.000 0.786 382 A CB 0.042 18.305 19.000 -1.228 0.000 1.029 382 A HN 0.685 nan 8.150 nan 0.000 0.495 383 H N -0.327 118.734 119.070 -0.016 0.000 2.585 383 H HA 0.187 4.742 4.556 -0.002 0.000 0.338 383 H C 0.503 175.914 175.328 0.138 0.000 1.295 383 H CA -0.621 55.489 56.048 0.103 0.000 1.356 383 H CB 0.997 30.821 29.762 0.103 0.000 1.736 383 H HN 0.807 nan 8.280 nan 0.000 0.629 384 N N 0.322 119.190 118.700 0.281 0.000 2.309 384 N HA -0.158 4.581 4.740 -0.002 0.000 0.182 384 N C 0.981 176.585 175.510 0.158 0.000 1.018 384 N CA 1.146 54.334 53.050 0.231 0.000 0.876 384 N CB 0.006 38.566 38.487 0.122 0.000 0.972 384 N HN 0.559 nan 8.380 nan 0.000 0.434 385 D N 0.037 120.520 120.400 0.139 0.000 2.310 385 D HA -0.140 4.499 4.640 -0.002 0.000 0.212 385 D C 0.837 177.113 176.300 -0.039 0.000 0.965 385 D CA 0.949 54.989 54.000 0.067 0.000 0.879 385 D CB -0.233 40.645 40.800 0.129 0.000 0.921 385 D HN 0.211 nan 8.370 nan 0.000 0.510 386 D N -0.278 120.073 120.400 -0.081 0.000 2.137 386 D HA -0.101 4.537 4.640 -0.002 0.000 0.202 386 D C 1.726 177.823 176.300 -0.340 0.000 0.970 386 D CA 0.741 54.556 54.000 -0.309 0.000 0.837 386 D CB -0.295 40.122 40.800 -0.638 0.000 0.981 386 D HN 0.273 nan 8.370 nan 0.000 0.475 387 Y N 1.820 122.029 120.300 -0.152 0.000 2.293 387 Y HA -0.126 4.422 4.550 -0.002 0.000 0.291 387 Y C 2.082 177.959 175.900 -0.038 0.000 1.137 387 Y CA 0.804 58.868 58.100 -0.061 0.000 1.202 387 Y CB -0.144 38.290 38.460 -0.043 0.000 0.990 387 Y HN -0.101 nan 8.280 nan 0.000 0.537 388 D N -0.089 120.354 120.400 0.071 0.000 2.144 388 D HA -0.144 4.495 4.640 -0.002 0.000 0.199 388 D C 1.892 178.182 176.300 -0.018 0.000 0.984 388 D CA 1.263 55.277 54.000 0.023 0.000 0.834 388 D CB -0.256 40.543 40.800 -0.001 0.000 0.955 388 D HN 0.338 nan 8.370 nan 0.000 0.465 389 R N -0.240 120.223 120.500 -0.062 0.000 2.299 389 R HA 0.078 4.417 4.340 -0.002 0.000 0.197 389 R C 1.809 178.088 176.300 -0.035 0.000 0.971 389 R CA 0.652 56.706 56.100 -0.076 0.000 1.030 389 R CB 0.159 30.378 30.300 -0.136 0.000 0.932 389 R HN 0.101 nan 8.270 nan 0.000 0.477 390 T N 0.545 115.096 114.554 -0.005 0.000 2.953 390 T HA 0.044 4.392 4.350 -0.002 0.000 0.247 390 T C 1.779 176.493 174.700 0.024 0.000 1.029 390 T CA 0.555 62.671 62.100 0.026 0.000 1.144 390 T CB 0.017 68.937 68.868 0.085 0.000 0.870 390 T HN 0.067 nan 8.240 nan 0.000 0.446 391 M N 1.843 121.470 119.600 0.046 0.000 2.106 391 M HA -0.179 4.299 4.480 -0.002 0.000 0.259 391 M C 2.293 178.591 176.300 -0.002 0.000 1.068 391 M CA 1.675 56.990 55.300 0.025 0.000 1.100 391 M CB -0.480 32.139 32.600 0.031 0.000 1.351 391 M HN 0.285 nan 8.290 nan 0.000 0.404 392 K N -0.585 119.810 120.400 -0.009 0.000 2.365 392 K HA -0.086 4.232 4.320 -0.002 0.000 0.199 392 K C 1.197 177.781 176.600 -0.027 0.000 1.045 392 K CA 0.994 57.269 56.287 -0.020 0.000 0.962 392 K CB -0.132 32.353 32.500 -0.025 0.000 0.759 392 K HN 0.295 nan 8.250 nan 0.000 0.469 393 E N 0.232 120.415 120.200 -0.029 0.000 2.318 393 E HA 0.097 4.446 4.350 -0.002 0.000 0.193 393 E C 0.554 177.129 176.600 -0.041 0.000 0.998 393 E CA 0.403 56.779 56.400 -0.039 0.000 0.859 393 E CB 0.192 29.865 29.700 -0.045 0.000 0.812 393 E HN 0.312 nan 8.360 nan 0.000 0.492 394 M N 0.338 119.915 119.600 -0.038 0.000 2.409 394 M HA 0.340 4.819 4.480 -0.002 0.000 0.329 394 M C 0.800 177.078 176.300 -0.037 0.000 1.180 394 M CA -0.499 54.775 55.300 -0.045 0.000 1.053 394 M CB 1.053 33.623 32.600 -0.051 0.000 1.586 394 M HN -0.140 nan 8.290 nan 0.000 0.461 395 G N 0.648 109.424 108.800 -0.040 0.000 2.606 395 G HA2 0.087 4.045 3.960 -0.002 0.000 0.252 395 G HA3 0.087 4.045 3.960 -0.002 0.000 0.252 395 G C -0.294 174.587 174.900 -0.032 0.000 1.206 395 G CA -0.414 44.666 45.100 -0.033 0.000 0.861 395 G HN 0.773 nan 8.290 nan 0.000 0.561 396 D N -0.352 120.032 120.400 -0.027 0.000 2.443 396 D HA 0.027 4.666 4.640 -0.002 0.000 0.239 396 D C 0.644 176.926 176.300 -0.029 0.000 1.136 396 D CA 0.835 54.819 54.000 -0.025 0.000 0.879 396 D CB 0.476 41.264 40.800 -0.021 0.000 1.195 396 D HN 0.349 nan 8.370 nan 0.000 0.443 397 S N 0.777 116.458 115.700 -0.031 0.000 3.490 397 S HA -0.175 4.294 4.470 -0.002 0.000 0.301 397 S C 0.455 175.028 174.600 -0.044 0.000 1.233 397 S CA 1.087 59.266 58.200 -0.035 0.000 0.914 397 S CB -2.040 61.143 63.200 -0.029 0.000 1.047 397 S HN 0.847 nan 8.310 nan 0.000 0.602 398 T N -0.302 114.222 114.554 -0.050 0.000 2.874 398 T HA 0.713 5.062 4.350 -0.002 0.000 0.281 398 T C -0.013 174.641 174.700 -0.076 0.000 0.994 398 T CA -0.957 61.107 62.100 -0.060 0.000 1.015 398 T CB 1.393 70.223 68.868 -0.065 0.000 1.028 398 T HN 0.223 nan 8.240 nan 0.000 0.523 399 L N 1.361 122.533 121.223 -0.084 0.000 2.312 399 L HA 0.630 4.969 4.340 -0.002 0.000 0.281 399 L C -1.085 175.668 176.870 -0.195 0.000 1.070 399 L CA -0.663 54.111 54.840 -0.111 0.000 0.805 399 L CB 0.380 42.375 42.059 -0.106 0.000 1.174 399 L HN 0.670 nan 8.230 nan 0.000 0.434 400 L N 5.935 127.037 121.223 -0.201 0.000 2.362 400 L HA 0.563 4.901 4.340 -0.002 0.000 0.271 400 L C -1.481 175.279 176.870 -0.183 0.000 1.002 400 L CA -0.865 53.796 54.840 -0.298 0.000 0.818 400 L CB 1.724 43.728 42.059 -0.090 0.000 1.298 400 L HN 0.633 nan 8.230 nan 0.000 0.420 401 Y N -0.726 119.665 120.300 0.150 0.000 2.401 401 Y HA 0.560 5.109 4.550 -0.002 0.000 0.330 401 Y C -1.119 174.970 175.900 0.315 0.000 1.071 401 Y CA -1.360 56.855 58.100 0.192 0.000 1.049 401 Y CB 1.267 39.843 38.460 0.193 0.000 1.239 401 Y HN 0.472 nan 8.280 nan 0.000 0.437 402 D N 2.444 123.095 120.400 0.419 0.000 2.217 402 D HA 0.259 4.898 4.640 -0.002 0.000 0.243 402 D C -0.236 176.304 176.300 0.399 0.000 1.054 402 D CA -0.078 54.199 54.000 0.461 0.000 0.838 402 D CB 1.073 42.066 40.800 0.323 0.000 1.162 402 D HN 0.724 nan 8.370 nan 0.000 0.472 403 D N 2.615 123.271 120.400 0.427 0.000 2.704 403 D HA -0.204 4.434 4.640 -0.002 0.000 0.232 403 D C -0.628 175.788 176.300 0.193 0.000 1.183 403 D CA 0.308 54.493 54.000 0.310 0.000 0.647 403 D CB -0.888 39.998 40.800 0.143 0.000 1.013 403 D HN 0.176 nan 8.370 nan 0.000 0.415 404 V N 0.907 120.907 119.914 0.144 0.000 2.901 404 V HA 0.218 4.337 4.120 -0.002 0.000 0.307 404 V C 1.288 177.332 176.094 -0.084 0.000 1.084 404 V CA 0.914 63.167 62.300 -0.078 0.000 1.184 404 V CB 0.987 32.501 31.823 -0.515 0.000 0.941 404 V HN 0.550 nan 8.190 nan 0.000 0.493 405 T N 3.143 117.690 114.554 -0.011 0.000 2.918 405 T HA 0.484 4.833 4.350 -0.002 0.000 0.283 405 T C 1.305 176.034 174.700 0.048 0.000 1.001 405 T CA -0.101 62.033 62.100 0.056 0.000 1.041 405 T CB 1.450 70.419 68.868 0.169 0.000 1.028 405 T HN 0.916 nan 8.240 nan 0.000 0.511 406 G N 0.211 109.068 108.800 0.094 0.000 2.476 406 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.218 406 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.218 406 G C 1.130 176.080 174.900 0.083 0.000 1.164 406 G CA 1.113 46.278 45.100 0.108 0.000 0.768 406 G HN 0.873 nan 8.290 nan 0.000 0.560 407 Y N 1.521 121.808 120.300 -0.020 0.000 2.097 407 Y HA -0.161 4.388 4.550 -0.002 0.000 0.282 407 Y C 2.755 178.541 175.900 -0.190 0.000 1.152 407 Y CA 2.376 60.426 58.100 -0.082 0.000 1.136 407 Y CB -0.440 37.980 38.460 -0.067 0.000 0.975 407 Y HN 0.384 nan 8.280 nan 0.000 0.498 408 E N -0.629 119.353 120.200 -0.362 0.000 2.038 408 E HA -0.232 4.116 4.350 -0.002 0.000 0.195 408 E C 2.053 178.086 176.600 -0.946 0.000 1.000 408 E CA 1.483 57.381 56.400 -0.836 0.000 0.803 408 E CB -0.523 28.882 29.700 -0.492 0.000 0.750 408 E HN 0.447 nan 8.360 nan 0.000 0.448 409 F N 2.008 121.605 119.950 -0.588 0.000 2.095 409 F HA -0.221 4.305 4.527 -0.003 0.000 0.298 409 F C 2.250 177.935 175.800 -0.191 0.000 1.104 409 F CA 1.775 59.547 58.000 -0.379 0.000 1.232 409 F CB -0.457 38.420 39.000 -0.205 0.000 0.987 409 F HN 0.026 nan 8.300 nan 0.000 0.475 410 E N -0.316 119.821 120.200 -0.105 0.000 2.077 410 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 410 E C 2.066 178.542 176.600 -0.206 0.000 0.989 410 E CA 1.387 57.733 56.400 -0.089 0.000 0.800 410 E CB -0.019 29.611 29.700 -0.117 0.000 0.746 410 E HN 0.316 nan 8.360 nan 0.000 0.452 411 E N 0.013 119.957 120.200 -0.428 0.000 2.072 411 E HA -0.150 4.198 4.350 -0.002 0.000 0.191 411 E C 1.935 178.442 176.600 -0.154 0.000 0.985 411 E CA 0.725 56.892 56.400 -0.388 0.000 0.801 411 E CB -0.326 28.973 29.700 -0.669 0.000 0.750 411 E HN 0.322 nan 8.360 nan 0.000 0.452 412 F N 0.620 120.469 119.950 -0.168 0.000 2.134 412 F HA -0.130 4.395 4.527 -0.002 0.000 0.299 412 F C 2.522 178.241 175.800 -0.135 0.000 1.097 412 F CA 0.371 58.302 58.000 -0.114 0.000 1.264 412 F CB -1.286 37.661 39.000 -0.088 0.000 1.001 412 F HN -0.148 nan 8.300 nan 0.000 0.479 413 V N 0.160 120.053 119.914 -0.035 0.000 2.407 413 V HA -0.276 3.842 4.120 -0.002 0.000 0.248 413 V C 2.293 178.335 176.094 -0.087 0.000 1.055 413 V CA 1.718 63.916 62.300 -0.169 0.000 1.049 413 V CB -0.635 30.917 31.823 -0.451 0.000 0.662 413 V HN 0.284 nan 8.190 nan 0.000 0.455 414 K N -0.244 120.122 120.400 -0.055 0.000 2.097 414 K HA -0.213 4.105 4.320 -0.002 0.000 0.206 414 K C 2.356 178.944 176.600 -0.021 0.000 1.049 414 K CA 1.482 57.748 56.287 -0.035 0.000 0.933 414 K CB -0.161 32.315 32.500 -0.039 0.000 0.717 414 K HN 0.218 nan 8.250 nan 0.000 0.442 415 R N 1.496 121.996 120.500 -0.001 0.000 2.055 415 R HA 0.054 4.393 4.340 -0.002 0.000 0.226 415 R C 1.938 178.237 176.300 -0.002 0.000 1.135 415 R CA 1.182 57.288 56.100 0.010 0.000 0.959 415 R CB -0.445 29.880 30.300 0.042 0.000 0.854 415 R HN 0.080 nan 8.270 nan 0.000 0.431 416 I N 1.174 121.744 120.570 0.000 0.000 2.286 416 I HA -0.186 3.983 4.170 -0.002 0.000 0.248 416 I C 0.266 176.358 176.117 -0.042 0.000 1.115 416 I CA 1.015 62.303 61.300 -0.020 0.000 1.392 416 I CB -0.261 37.731 38.000 -0.013 0.000 1.065 416 I HN 0.225 nan 8.210 nan 0.000 0.418 417 K N 0.543 120.909 120.400 -0.057 0.000 3.653 417 K HA -0.141 4.177 4.320 -0.002 0.000 0.275 417 K C -2.175 174.371 176.600 -0.091 0.000 0.962 417 K CA -0.173 56.071 56.287 -0.072 0.000 0.773 417 K CB -1.585 30.885 32.500 -0.050 0.000 1.463 417 K HN 0.338 nan 8.250 nan 0.000 0.450 418 P HA 0.002 nan 4.420 nan 0.000 0.270 418 P C 0.019 177.229 177.300 -0.151 0.000 1.223 418 P CA 0.029 63.048 63.100 -0.135 0.000 0.785 418 P CB 0.608 32.208 31.700 -0.166 0.000 0.923 419 D N -0.184 120.128 120.400 -0.147 0.000 2.333 419 D HA 0.109 4.748 4.640 -0.002 0.000 0.208 419 D C 0.490 176.665 176.300 -0.209 0.000 0.984 419 D CA 0.872 54.779 54.000 -0.156 0.000 0.873 419 D CB 0.358 41.089 40.800 -0.115 0.000 0.935 419 D HN 0.178 nan 8.370 nan 0.000 0.521 420 L N 0.166 121.260 121.223 -0.215 0.000 2.556 420 L HA 0.413 4.751 4.340 -0.002 0.000 0.257 420 L C -2.005 174.709 176.870 -0.260 0.000 0.955 420 L CA -0.586 54.111 54.840 -0.239 0.000 0.850 420 L CB 2.537 44.479 42.059 -0.195 0.000 1.398 420 L HN -0.282 nan 8.230 nan 0.000 0.412 421 I N 2.424 122.818 120.570 -0.294 0.000 2.545 421 I HA 0.692 4.861 4.170 -0.002 0.000 0.292 421 I C 0.013 175.800 176.117 -0.550 0.000 1.040 421 I CA -0.586 60.509 61.300 -0.343 0.000 1.068 421 I CB 2.251 40.048 38.000 -0.337 0.000 1.251 421 I HN 0.752 nan 8.210 nan 0.000 0.424 422 G N 3.176 111.751 108.800 -0.375 0.000 2.744 422 G HA2 0.583 4.542 3.960 -0.002 0.000 0.309 422 G HA3 0.583 4.542 3.960 -0.002 0.000 0.309 422 G C -0.849 173.946 174.900 -0.174 0.000 1.328 422 G CA -0.126 44.767 45.100 -0.345 0.000 1.034 422 G HN 0.553 nan 8.290 nan 0.000 0.518 423 S N 0.880 116.451 115.700 -0.215 0.000 3.341 423 S HA 0.867 5.336 4.470 -0.002 0.000 0.326 423 S C 0.620 175.575 174.600 0.591 0.000 1.178 423 S CA 0.196 58.590 58.200 0.323 0.000 1.002 423 S CB 0.710 64.312 63.200 0.670 0.000 1.385 423 S HN 0.975 nan 8.310 nan 0.000 0.710 424 G N 0.638 109.846 108.800 0.680 0.000 2.557 424 G HA2 0.491 4.450 3.960 -0.002 0.000 0.302 424 G HA3 0.491 4.450 3.960 -0.002 0.000 0.302 424 G C 0.571 175.640 174.900 0.281 0.000 1.311 424 G CA -0.348 45.018 45.100 0.443 0.000 1.030 424 G HN 0.572 nan 8.290 nan 0.000 0.509 425 I N -0.580 120.048 120.570 0.096 0.000 2.361 425 I HA -0.052 4.116 4.170 -0.002 0.000 0.251 425 I C 2.447 178.583 176.117 0.032 0.000 1.133 425 I CA 1.470 62.797 61.300 0.046 0.000 1.413 425 I CB -0.065 38.001 38.000 0.111 0.000 1.073 425 I HN 0.481 nan 8.210 nan 0.000 0.424 426 K N -0.112 120.336 120.400 0.080 0.000 2.365 426 K HA -0.100 4.219 4.320 -0.002 0.000 0.199 426 K C 1.583 178.223 176.600 0.066 0.000 1.045 426 K CA 0.987 57.329 56.287 0.091 0.000 0.962 426 K CB 0.079 32.642 32.500 0.105 0.000 0.759 426 K HN 0.321 nan 8.250 nan 0.000 0.469 427 E N 0.662 120.916 120.200 0.090 0.000 2.201 427 E HA -0.022 4.327 4.350 -0.002 0.000 0.193 427 E C 1.516 177.897 176.600 -0.365 0.000 0.957 427 E CA 0.405 56.878 56.400 0.122 0.000 0.858 427 E CB 0.086 30.192 29.700 0.676 0.000 0.816 427 E HN 0.107 nan 8.360 nan 0.000 0.475 428 K N 0.533 120.356 120.400 -0.962 0.000 2.030 428 K HA -0.249 4.069 4.320 -0.002 0.000 0.222 428 K C 1.466 177.416 176.600 -1.083 0.000 1.056 428 K CA 2.134 57.274 56.287 -1.912 0.000 0.957 428 K CB -0.379 31.195 32.500 -1.544 0.000 0.727 428 K HN 0.080 nan 8.250 nan 0.000 0.452 429 F N 0.878 120.628 119.950 -0.333 0.000 2.365 429 F HA -0.044 4.482 4.527 -0.002 0.000 0.300 429 F C 2.080 177.753 175.800 -0.212 0.000 1.090 429 F CA 0.677 58.568 58.000 -0.182 0.000 1.408 429 F CB -0.355 38.582 39.000 -0.106 0.000 1.060 429 F HN 0.074 nan 8.300 nan 0.000 0.534 430 I N -0.943 119.466 120.570 -0.268 0.000 2.142 430 I HA -0.300 3.869 4.170 -0.002 0.000 0.240 430 I C 2.100 177.931 176.117 -0.476 0.000 1.078 430 I CA 1.457 62.486 61.300 -0.452 0.000 1.343 430 I CB -0.505 36.997 38.000 -0.830 0.000 1.046 430 I HN -0.017 nan 8.210 nan 0.000 0.405 431 F N 0.772 120.666 119.950 -0.092 0.000 2.325 431 F HA -0.120 4.406 4.527 -0.002 0.000 0.299 431 F C 2.618 178.429 175.800 0.018 0.000 1.090 431 F CA 0.852 58.821 58.000 -0.052 0.000 1.392 431 F CB -0.881 38.115 39.000 -0.007 0.000 1.053 431 F HN 0.094 nan 8.300 nan 0.000 0.521 432 Q N 0.446 120.357 119.800 0.184 0.000 2.119 432 Q HA -0.183 4.155 4.340 -0.002 0.000 0.201 432 Q C 2.035 178.233 176.000 0.329 0.000 0.972 432 Q CA 1.269 57.294 55.803 0.369 0.000 0.847 432 Q CB -0.251 28.727 28.738 0.400 0.000 0.903 432 Q HN 0.406 nan 8.270 nan 0.000 0.433 433 K N 0.151 120.653 120.400 0.170 0.000 2.280 433 K HA -0.067 4.251 4.320 -0.002 0.000 0.202 433 K C 1.650 178.316 176.600 0.110 0.000 1.047 433 K CA 0.940 57.298 56.287 0.119 0.000 0.942 433 K CB 0.041 32.569 32.500 0.046 0.000 0.739 433 K HN 0.223 nan 8.250 nan 0.000 0.457 434 M N -0.577 119.088 119.600 0.109 0.000 2.561 434 M HA 0.079 4.558 4.480 -0.002 0.000 0.238 434 M C 0.718 177.086 176.300 0.112 0.000 1.131 434 M CA 0.477 55.831 55.300 0.091 0.000 1.046 434 M CB 0.701 33.359 32.600 0.097 0.000 1.532 434 M HN 0.367 nan 8.290 nan 0.000 0.497 435 G N 1.855 110.777 108.800 0.204 0.000 2.147 435 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.244 435 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.244 435 G C -0.037 174.829 174.900 -0.057 0.000 1.005 435 G CA -0.255 45.006 45.100 0.268 0.000 0.713 435 G HN 0.489 nan 8.290 nan 0.000 0.515 436 I N 1.141 121.596 120.570 -0.191 0.000 2.330 436 I HA 0.284 4.453 4.170 -0.002 0.000 0.289 436 I C -2.052 173.623 176.117 -0.737 0.000 1.001 436 I CA -2.517 58.545 61.300 -0.396 0.000 1.193 436 I CB 1.775 39.680 38.000 -0.158 0.000 1.345 436 I HN -0.183 nan 8.210 nan 0.000 0.461 437 P HA -0.062 nan 4.420 nan 0.000 0.261 437 P C -1.039 176.113 177.300 -0.247 0.000 1.173 437 P CA 0.502 63.012 63.100 -0.983 0.000 0.760 437 P CB 0.213 31.477 31.700 -0.728 0.000 0.783 438 F N 4.172 124.062 119.950 -0.100 0.000 2.556 438 F HA 0.550 5.076 4.527 -0.002 0.000 0.314 438 F C -0.493 175.364 175.800 0.096 0.000 1.106 438 F CA -0.776 57.236 58.000 0.020 0.000 0.911 438 F CB 1.573 40.621 39.000 0.080 0.000 1.190 438 F HN 0.051 nan 8.300 nan 0.000 0.448 439 R N 4.000 124.327 120.500 -0.289 0.000 2.561 439 R HA 0.270 4.609 4.340 -0.002 0.000 0.297 439 R C -0.978 175.284 176.300 -0.062 0.000 0.969 439 R CA -0.841 55.265 56.100 0.009 0.000 0.879 439 R CB 1.905 32.231 30.300 0.043 0.000 1.178 439 R HN 0.773 nan 8.270 nan 0.000 0.445 440 E N 3.130 123.484 120.200 0.258 0.000 2.324 440 E HA 0.084 4.433 4.350 -0.002 0.000 0.271 440 E C 0.504 177.277 176.600 0.288 0.000 1.028 440 E CA 0.130 56.714 56.400 0.307 0.000 0.890 440 E CB 0.761 30.581 29.700 0.199 0.000 1.004 440 E HN 0.187 nan 8.360 nan 0.000 0.431 441 M N 2.870 122.622 119.600 0.253 0.000 2.560 441 M HA 0.104 4.582 4.480 -0.002 0.000 0.297 441 M C 0.527 176.762 176.300 -0.109 0.000 1.201 441 M CA 0.305 55.788 55.300 0.306 0.000 0.973 441 M CB -0.324 32.428 32.600 0.254 0.000 1.401 441 M HN 0.563 nan 8.290 nan 0.000 0.497 442 H N -0.851 118.093 119.070 -0.209 0.000 2.317 442 H HA 0.190 4.745 4.556 -0.002 0.000 0.291 442 H C 1.684 176.635 175.328 -0.629 0.000 0.999 442 H CA 1.363 57.186 56.048 -0.376 0.000 1.336 442 H CB 0.240 29.910 29.762 -0.154 0.000 1.485 442 H HN 0.349 nan 8.280 nan 0.000 0.597 443 S N -0.282 115.286 115.700 -0.220 0.000 2.603 443 S HA -0.085 4.384 4.470 -0.002 0.000 0.220 443 S C 0.287 174.728 174.600 -0.265 0.000 0.967 443 S CA -0.181 57.833 58.200 -0.310 0.000 0.920 443 S CB -0.787 62.273 63.200 -0.235 0.000 0.773 443 S HN 0.643 nan 8.310 nan 0.000 0.529 444 W N 1.161 122.337 121.300 -0.206 0.000 4.233 444 W HA -0.210 4.449 4.660 -0.002 0.000 0.328 444 W C -0.085 176.284 176.519 -0.251 0.000 1.212 444 W CA 0.034 57.188 57.345 -0.318 0.000 0.752 444 W CB -2.387 26.672 29.460 -0.668 0.000 2.277 444 W HN 0.320 nan 8.180 nan 0.000 1.465 445 D N -0.899 119.408 120.400 -0.154 0.000 2.708 445 D HA -0.253 4.385 4.640 -0.002 0.000 0.236 445 D C 0.197 176.259 176.300 -0.396 0.000 1.146 445 D CA 2.270 56.032 54.000 -0.397 0.000 0.662 445 D CB -1.314 39.506 40.800 0.035 0.000 1.059 445 D HN 0.591 nan 8.370 nan 0.000 0.428 446 Y N -3.306 117.096 120.300 0.170 0.000 4.668 446 Y HA -0.298 4.251 4.550 -0.002 0.000 0.234 446 Y C 1.189 177.179 175.900 0.150 0.000 1.056 446 Y CA 1.043 59.234 58.100 0.151 0.000 2.025 446 Y CB -2.181 36.370 38.460 0.152 0.000 1.613 446 Y HN 0.208 nan 8.280 nan 0.000 0.653 447 S N -1.028 114.765 115.700 0.155 0.000 2.702 447 S HA 0.863 5.332 4.470 -0.002 0.000 0.272 447 S C 0.722 175.346 174.600 0.039 0.000 1.068 447 S CA 0.488 58.768 58.200 0.133 0.000 0.964 447 S CB 1.428 64.716 63.200 0.146 0.000 1.307 447 S HN 1.715 nan 8.310 nan 0.000 0.567 448 G N 0.945 109.715 108.800 -0.049 0.000 2.712 448 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.683 448 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.683 448 G C -3.147 171.770 174.900 0.028 0.000 1.320 448 G CA -0.440 44.543 45.100 -0.196 0.000 0.847 448 G HN 0.640 nan 8.290 nan 0.000 0.553 449 P HA 0.313 nan 4.420 nan 0.000 0.272 449 P C -0.282 177.020 177.300 0.004 0.000 1.240 449 P CA 0.058 63.136 63.100 -0.036 0.000 0.791 449 P CB 0.642 32.363 31.700 0.034 0.000 0.978 450 Y N -1.801 118.295 120.300 -0.341 0.000 2.444 450 Y HA 0.163 4.712 4.550 -0.002 0.000 0.252 450 Y C 1.475 177.287 175.900 -0.147 0.000 1.091 450 Y CA -0.334 57.553 58.100 -0.357 0.000 1.276 450 Y CB -0.765 37.203 38.460 -0.821 0.000 1.170 450 Y HN 0.415 nan 8.280 nan 0.000 0.517 451 H N -0.292 118.687 119.070 -0.151 0.000 2.690 451 H HA 0.393 4.948 4.556 -0.002 0.000 0.365 451 H C 1.068 176.279 175.328 -0.195 0.000 1.142 451 H CA 0.343 56.214 56.048 -0.294 0.000 1.417 451 H CB 0.749 30.359 29.762 -0.253 0.000 1.446 451 H HN 0.354 nan 8.280 nan 0.000 0.599 452 G N 0.906 109.572 108.800 -0.222 0.000 2.698 452 G HA2 -0.333 3.625 3.960 -0.002 0.000 0.233 452 G HA3 -0.333 3.625 3.960 -0.002 0.000 0.233 452 G C 0.130 174.755 174.900 -0.459 0.000 1.352 452 G CA 0.204 44.978 45.100 -0.543 0.000 0.879 452 G HN 0.485 nan 8.290 nan 0.000 0.567 453 F N 0.225 119.992 119.950 -0.306 0.000 2.128 453 F HA 0.084 4.610 4.527 -0.002 0.000 0.295 453 F C 2.637 178.473 175.800 0.060 0.000 1.100 453 F CA 1.826 59.740 58.000 -0.142 0.000 1.260 453 F CB -0.437 38.374 39.000 -0.315 0.000 1.009 453 F HN 0.387 nan 8.300 nan 0.000 0.476 454 D N -0.217 120.298 120.400 0.192 0.000 2.178 454 D HA -0.091 4.548 4.640 -0.002 0.000 0.202 454 D C 2.513 178.919 176.300 0.178 0.000 0.974 454 D CA 1.362 55.489 54.000 0.212 0.000 0.841 454 D CB -0.784 40.129 40.800 0.189 0.000 0.953 454 D HN 0.339 nan 8.370 nan 0.000 0.478 455 G N -0.112 108.768 108.800 0.134 0.000 2.421 455 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.217 455 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.217 455 G C 1.406 176.392 174.900 0.143 0.000 1.143 455 G CA -0.012 45.167 45.100 0.133 0.000 0.784 455 G HN 0.200 nan 8.290 nan 0.000 0.541 456 F N 2.587 122.537 119.950 -0.001 0.000 2.134 456 F HA 0.049 4.574 4.527 -0.002 0.000 0.299 456 F C 2.710 178.553 175.800 0.072 0.000 1.097 456 F CA 0.991 58.994 58.000 0.004 0.000 1.264 456 F CB -0.386 38.629 39.000 0.025 0.000 1.001 456 F HN 0.221 nan 8.300 nan 0.000 0.479 457 A N 0.808 123.654 122.820 0.043 0.000 1.883 457 A HA -0.187 4.131 4.320 -0.002 0.000 0.217 457 A C 2.334 179.817 177.584 -0.169 0.000 1.186 457 A CA 2.153 54.158 52.037 -0.054 0.000 0.624 457 A CB -1.267 17.806 19.000 0.122 0.000 0.822 457 A HN 0.485 nan 8.150 nan 0.000 0.444 458 I N -1.858 118.679 120.570 -0.054 0.000 2.179 458 I HA -0.236 3.932 4.170 -0.002 0.000 0.242 458 I C 2.376 178.379 176.117 -0.190 0.000 1.088 458 I CA 1.726 63.008 61.300 -0.029 0.000 1.357 458 I CB -0.443 37.641 38.000 0.140 0.000 1.051 458 I HN 0.458 nan 8.210 nan 0.000 0.409 459 F N 2.013 121.623 119.950 -0.566 0.000 2.095 459 F HA -0.273 4.253 4.527 -0.003 0.000 0.298 459 F C 2.462 177.785 175.800 -0.794 0.000 1.104 459 F CA 1.538 58.881 58.000 -1.095 0.000 1.232 459 F CB -0.439 37.856 39.000 -1.175 0.000 0.987 459 F HN 0.008 nan 8.300 nan 0.000 0.475 460 A N 0.941 123.242 122.820 -0.864 0.000 1.858 460 A HA -0.213 4.105 4.320 -0.002 0.000 0.216 460 A C 2.456 179.349 177.584 -1.152 0.000 1.190 460 A CA 1.771 53.208 52.037 -1.000 0.000 0.617 460 A CB -1.027 17.419 19.000 -0.925 0.000 0.827 460 A HN 0.495 nan 8.150 nan 0.000 0.443 461 R N -0.373 119.462 120.500 -1.110 0.000 2.096 461 R HA -0.212 4.126 4.340 -0.002 0.000 0.240 461 R C 1.447 177.474 176.300 -0.455 0.000 1.139 461 R CA 2.154 57.733 56.100 -0.868 0.000 0.952 461 R CB -0.476 29.606 30.300 -0.364 0.000 0.854 461 R HN 0.470 nan 8.270 nan 0.000 0.436 462 D N 0.060 120.233 120.400 -0.378 0.000 2.117 462 D HA -0.157 4.482 4.640 -0.002 0.000 0.198 462 D C 1.960 178.104 176.300 -0.260 0.000 0.982 462 D CA 1.167 55.040 54.000 -0.213 0.000 0.828 462 D CB -0.117 40.635 40.800 -0.080 0.000 0.967 462 D HN 0.226 nan 8.370 nan 0.000 0.464 463 M N 0.408 119.709 119.600 -0.498 0.000 2.175 463 M HA -0.106 4.372 4.480 -0.002 0.000 0.264 463 M C 1.751 177.927 176.300 -0.207 0.000 1.063 463 M CA 1.120 56.186 55.300 -0.390 0.000 1.119 463 M CB -0.854 31.383 32.600 -0.605 0.000 1.377 463 M HN -0.007 nan 8.290 nan 0.000 0.415 464 D N 0.676 120.938 120.400 -0.231 0.000 2.103 464 D HA -0.154 4.484 4.640 -0.002 0.000 0.199 464 D C 2.148 178.463 176.300 0.025 0.000 0.978 464 D CA 1.548 55.514 54.000 -0.056 0.000 0.829 464 D CB -0.104 40.718 40.800 0.037 0.000 0.981 464 D HN 0.427 nan 8.370 nan 0.000 0.464 465 M N -1.090 118.516 119.600 0.010 0.000 2.149 465 M HA -0.089 4.390 4.480 -0.002 0.000 0.261 465 M C 1.743 178.123 176.300 0.133 0.000 1.064 465 M CA 1.747 57.092 55.300 0.075 0.000 1.102 465 M CB -0.510 32.127 32.600 0.063 0.000 1.369 465 M HN -0.176 nan 8.290 nan 0.000 0.408 466 T N 1.316 115.951 114.554 0.135 0.000 2.852 466 T HA 0.103 4.452 4.350 -0.002 0.000 0.256 466 T C 1.818 176.704 174.700 0.310 0.000 1.038 466 T CA 1.152 63.412 62.100 0.266 0.000 1.141 466 T CB -0.224 68.772 68.868 0.214 0.000 0.869 466 T HN 0.427 nan 8.240 nan 0.000 0.439 467 L N 1.351 122.640 121.223 0.110 0.000 2.046 467 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 467 L C 1.275 178.218 176.870 0.122 0.000 1.077 467 L CA 1.331 56.185 54.840 0.024 0.000 0.747 467 L CB -0.123 41.918 42.059 -0.030 0.000 0.896 467 L HN 0.190 nan 8.230 nan 0.000 0.432 468 N N 0.175 118.970 118.700 0.158 0.000 2.279 468 N HA 0.006 4.745 4.740 -0.002 0.000 0.226 468 N C -0.168 175.467 175.510 0.208 0.000 1.126 468 N CA 0.005 53.156 53.050 0.168 0.000 0.846 468 N CB -0.277 38.276 38.487 0.110 0.000 1.050 468 N HN 0.340 nan 8.380 nan 0.000 0.502 469 N N 2.408 121.296 118.700 0.313 0.000 2.492 469 N HA 0.037 4.776 4.740 -0.002 0.000 0.260 469 N C -1.417 174.149 175.510 0.094 0.000 1.215 469 N CA -0.971 52.184 53.050 0.175 0.000 0.923 469 N CB 1.639 40.199 38.487 0.121 0.000 1.092 469 N HN 0.022 nan 8.380 nan 0.000 0.448 470 P HA -0.072 nan 4.420 nan 0.000 0.225 470 P C 1.578 178.824 177.300 -0.089 0.000 1.148 470 P CA 0.721 63.817 63.100 -0.007 0.000 0.779 470 P CB -0.237 31.459 31.700 -0.008 0.000 0.780 471 C N -2.964 116.179 119.300 -0.261 0.000 2.422 471 C HA -0.003 4.455 4.460 -0.002 0.000 0.279 471 C C 2.412 177.185 174.990 -0.363 0.000 1.305 471 C CA -0.341 58.438 59.018 -0.398 0.000 1.757 471 C CB -2.453 24.911 27.740 -0.627 0.000 1.962 471 C HN 0.213 nan 8.230 nan 0.000 0.499 472 W N 1.549 122.868 121.300 0.031 0.000 2.611 472 W HA 0.074 4.732 4.660 -0.002 0.000 0.251 472 W C 2.171 178.697 176.519 0.012 0.000 1.265 472 W CA 0.179 57.540 57.345 0.026 0.000 1.295 472 W CB -0.264 29.215 29.460 0.032 0.000 1.129 472 W HN 0.253 nan 8.180 nan 0.000 0.630 473 K N 0.350 120.839 120.400 0.147 0.000 2.374 473 K HA 0.080 4.399 4.320 -0.002 0.000 0.196 473 K C 0.981 177.601 176.600 0.034 0.000 1.023 473 K CA 0.507 56.847 56.287 0.090 0.000 1.103 473 K CB 0.267 32.806 32.500 0.065 0.000 0.848 473 K HN 0.076 nan 8.250 nan 0.000 0.528 474 K N 0.607 121.013 120.400 0.009 0.000 2.414 474 K HA 0.198 4.517 4.320 -0.002 0.000 0.204 474 K C 1.194 177.770 176.600 -0.039 0.000 1.026 474 K CA -0.093 56.176 56.287 -0.030 0.000 1.108 474 K CB 0.423 32.892 32.500 -0.053 0.000 0.855 474 K HN -0.029 nan 8.250 nan 0.000 0.517 475 L N 0.652 121.875 121.223 -0.000 0.000 2.376 475 L HA 0.021 4.359 4.340 -0.002 0.000 0.219 475 L C 1.121 177.958 176.870 -0.055 0.000 1.133 475 L CA 1.211 56.048 54.840 -0.005 0.000 0.816 475 L CB -0.168 41.928 42.059 0.062 0.000 0.933 475 L HN 0.164 nan 8.230 nan 0.000 0.449 476 Q N 0.570 120.322 119.800 -0.081 0.000 2.314 476 Q HA 0.548 4.886 4.340 -0.002 0.000 0.259 476 Q C -0.323 175.521 176.000 -0.260 0.000 0.951 476 Q CA -0.630 55.088 55.803 -0.141 0.000 0.909 476 Q CB 1.413 30.092 28.738 -0.098 0.000 1.236 476 Q HN 0.252 nan 8.270 nan 0.000 0.444 477 A N 5.822 128.382 122.820 -0.434 0.000 2.511 477 A HA 0.174 4.492 4.320 -0.002 0.000 0.242 477 A C -1.582 175.569 177.584 -0.721 0.000 1.069 477 A CA -0.964 50.561 52.037 -0.854 0.000 0.763 477 A CB -0.007 18.072 19.000 -1.534 0.000 1.001 477 A HN 0.771 nan 8.150 nan 0.000 0.498 478 P HA -0.118 nan 4.420 nan 0.000 0.228 478 P C 0.519 177.794 177.300 -0.042 0.000 1.151 478 P CA 1.248 64.237 63.100 -0.187 0.000 0.770 478 P CB -0.152 31.535 31.700 -0.021 0.000 0.786 479 W N -0.255 121.052 121.300 0.010 0.000 3.388 479 W HA 0.441 5.100 4.660 -0.002 0.000 0.324 479 W C 0.282 176.806 176.519 0.010 0.000 1.250 479 W CA -0.697 56.654 57.345 0.009 0.000 1.809 479 W CB -0.546 28.918 29.460 0.007 0.000 1.083 479 W HN -0.148 nan 8.180 nan 0.000 0.685 480 E N 0.000 120.141 120.200 -0.099 0.000 2.725 480 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 480 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 480 E CB 0.000 29.601 29.700 -0.166 0.000 0.812 480 E HN 0.000 nan 8.360 nan 0.000 0.440